For BMRB entry 18321: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.848 -0.327 RESID 2 (S): CA 58.326 58.326 57.524 0.802 RESID 2 (S): CB 64.062 64.062 64.415 -0.353 RESID 3 (S): HA 4.465 4.465 4.454 0.011 RESID 3 (S): C 173.887 173.887 174.685 -0.798 RESID 3 (S): CA 58.374 58.374 59.320 -0.946 RESID 3 (S): CB 63.920 63.920 63.347 0.573 RESID 4 (A): N 124.755 124.755 123.274 1.481 RESID 4 (A): HA 4.547 4.547 4.832 -0.285 RESID 4 (A): CA 52.737 52.737 51.783 0.954 RESID 4 (A): CB 19.636 19.636 19.355 0.281 RESID 4 (A): H 8.244 8.244 7.818 0.426 RESID 5 (R): N 120.383 120.383 124.347 -3.964 RESID 5 (R): HA 4.524 4.524 4.381 0.143 RESID 5 (R): C 175.611 175.611 176.766 -1.155 RESID 5 (R): CA 56.082 56.082 56.116 -0.034 RESID 5 (R): CB 30.695 30.695 32.021 -1.326 RESID 5 (R): H 8.727 8.727 8.276 0.451 RESID 6 (F): N 115.159 115.159 118.679 -3.520 RESID 6 (F): HA 4.786 4.786 4.020 0.766 RESID 6 (F): C 172.076 172.076 175.822 -3.746 RESID 6 (F): CA 56.640 56.640 59.417 -2.777 RESID 6 (F): CB 40.378 40.378 37.662 2.716 RESID 6 (F): H 7.536 7.536 7.998 -0.462 RESID 7 (D): N 121.846 121.846 119.513 2.333 RESID 7 (D): HA 4.846 4.846 4.487 0.359 RESID 7 (D): CA 52.327 52.327 54.524 -2.197 RESID 7 (D): CB 41.298 41.298 41.847 -0.549 RESID 7 (D): H 9.062 9.062 8.984 0.078 RESID 8 (S): HA 3.950 3.950 4.244 -0.294 RESID 8 (S): C 174.705 174.705 173.406 1.299 RESID 8 (S): CA 61.937 61.937 58.960 2.977 RESID 8 (S): CB 62.260 62.260 62.372 -0.112 RESID 9 (S): N 114.373 114.373 112.687 1.686 RESID 9 (S): HA 4.529 4.529 4.804 -0.275 RESID 9 (S): C 175.089 175.089 172.534 2.555 RESID 9 (S): CA 59.851 59.851 59.730 0.121 RESID 9 (S): CB 64.246 64.246 66.126 -1.880 RESID 9 (S): H 8.722 8.722 9.495 -0.773 RESID 10 (D): N 121.818 121.818 122.778 -0.960 RESID 10 (D): HA 4.730 4.730 4.749 -0.019 RESID 10 (D): C 174.455 174.455 177.156 -2.701 RESID 10 (D): CA 52.432 52.432 53.706 -1.274 RESID 10 (D): CB 39.607 39.607 41.898 -2.291 RESID 10 (D): H 7.600 7.600 9.522 -1.922 RESID 11 (R): N 125.238 125.238 125.482 -0.244 RESID 11 (R): HA 1.936 1.936 3.226 -1.290 RESID 11 (R): C 176.916 176.916 177.626 -0.710 RESID 11 (R): CA 57.451 57.451 57.457 -0.006 RESID 11 (R): CB 43.014 43.014 29.558 13.456 RESID 11 (R): H 7.739 7.739 8.384 -0.645 RESID 12 (S): N 112.065 112.065 112.230 -0.165 RESID 12 (S): HA 4.695 4.695 4.367 0.328 RESID 12 (S): C 175.092 175.092 173.724 1.368 RESID 12 (S): CA 60.785 60.785 59.230 1.555 RESID 12 (S): CB 62.889 62.889 62.883 0.006 RESID 12 (S): H 7.888 7.888 8.036 -0.148 RESID 13 (A): N 122.249 122.249 122.451 -0.202 RESID 13 (A): HA 4.216 4.216 4.506 -0.290 RESID 13 (A): C 178.069 178.069 177.531 0.538 RESID 13 (A): CA 53.562 53.562 53.579 -0.017 RESID 13 (A): CB 19.339 19.339 19.674 -0.335 RESID 13 (A): H 7.418 7.418 7.645 -0.227 RESID 14 (W): N 107.433 107.433 111.902 -4.469 RESID 14 (W): HA 4.785 4.785 4.703 0.082 RESID 14 (W): C 175.286 175.286 175.566 -0.280 RESID 14 (W): CA 55.212 55.212 55.330 -0.118 RESID 14 (W): CB 32.776 32.776 31.196 1.580 RESID 14 (W): H 6.273 6.273 6.959 -0.686 RESID 15 (Y): N 122.315 122.315 123.951 -1.636 RESID 15 (Y): HA 5.436 5.436 4.918 0.518 RESID 15 (Y): C 175.325 175.325 174.635 0.690 RESID 15 (Y): CA 56.609 56.609 57.773 -1.165 RESID 15 (Y): CB 36.940 36.940 38.112 -1.172 RESID 15 (Y): H 8.221 8.221 7.062 1.159 RESID 16 (M): N 126.031 126.031 128.423 -2.392 RESID 16 (M): HA 4.462 4.462 4.366 0.096 RESID 16 (M): CA 53.046 53.046 52.795 0.251 RESID 16 (M): CB 41.114 41.114 33.717 7.397 RESID 16 (M): H 8.989 8.989 8.674 0.315 RESID 17 (G): CA 45.803 45.803 45.229 0.574 RESID 18 (P): HA 4.675 4.675 4.472 0.203 RESID 18 (P): C 175.943 175.943 175.187 0.756 RESID 18 (P): CA 63.647 63.647 63.596 0.051 RESID 18 (P): CB 29.276 29.276 30.976 -1.700 RESID 19 (V): N 126.159 126.159 124.353 1.806 RESID 19 (V): HA 4.011 4.011 4.120 -0.109 RESID 19 (V): C 175.812 175.812 174.915 0.897 RESID 19 (V): CA 62.355 62.355 61.316 1.039 RESID 19 (V): CB 33.468 33.468 34.151 -0.683 RESID 19 (V): H 7.851 7.851 7.858 -0.007 RESID 20 (S): N 123.950 123.950 110.747 13.203 RESID 20 (S): HA 4.453 4.453 4.237 0.216 RESID 20 (S): CA 57.631 57.631 58.109 -0.478 RESID 20 (S): CB 65.951 65.951 63.161 2.790 RESID 20 (S): H 8.800 8.800 8.197 0.603 RESID 21 (R): N 123.461 123.461 121.840 1.621 RESID 21 (R): HA 3.489 3.489 3.902 -0.413 RESID 21 (R): C 178.164 178.164 178.581 -0.417 RESID 21 (R): CA 60.025 60.025 60.033 -0.008 RESID 21 (R): CB 30.334 30.334 30.011 0.323 RESID 21 (R): H 9.307 9.307 8.793 0.514 RESID 22 (Q): N 116.591 116.591 118.895 -2.304 RESID 22 (Q): HA 4.008 4.008 4.024 -0.016 RESID 22 (Q): CA 59.095 59.095 59.605 -0.510 RESID 22 (Q): CB 29.249 29.249 28.011 1.238 RESID 22 (Q): H 8.394 8.394 8.621 -0.227 RESID 23 (E): N 122.191 122.191 119.909 2.282 RESID 23 (E): HA 4.037 4.037 4.107 -0.070 RESID 23 (E): C 178.986 178.986 178.521 0.465 RESID 23 (E): CA 59.081 59.081 58.726 0.355 RESID 23 (E): CB 31.896 31.896 29.115 2.781 RESID 23 (E): H 8.106 8.106 7.752 0.354 RESID 24 (A): N 121.964 121.964 121.970 -0.006 RESID 24 (A): HA 3.762 3.762 3.939 -0.177 RESID 24 (A): C 178.653 178.653 179.552 -0.899 RESID 24 (A): CA 55.480 55.480 55.596 -0.116 RESID 24 (A): CB 18.049 18.049 18.498 -0.449 RESID 24 (A): H 8.732 8.732 8.412 0.320 RESID 25 (Q): N 116.229 116.229 117.405 -1.176 RESID 25 (Q): HA 3.950 3.950 4.091 -0.141 RESID 25 (Q): C 177.442 177.442 178.947 -1.505 RESID 25 (Q): CA 59.651 59.651 58.622 1.029 RESID 25 (Q): CB 29.308 29.308 28.373 0.935 RESID 25 (Q): H 8.391 8.391 8.155 0.236 RESID 26 (T): N 115.105 115.105 113.634 1.471 RESID 26 (T): HA 3.920 3.920 4.259 -0.339 RESID 26 (T): C 176.835 176.835 176.398 0.437 RESID 26 (T): CA 66.335 66.335 63.944 2.392 RESID 26 (T): CB 68.876 68.876 68.497 0.379 RESID 26 (T): H 8.223 8.223 7.686 0.537 RESID 27 (R): N 119.096 119.096 118.828 0.268 RESID 27 (R): HA 4.047 4.047 4.283 -0.236 RESID 27 (R): C 177.245 177.245 176.674 0.571 RESID 27 (R): CA 58.528 58.528 57.925 0.603 RESID 27 (R): CB 30.184 30.184 30.730 -0.546 RESID 27 (R): H 8.093 8.093 7.688 0.405 RESID 28 (L): N 114.602 114.602 117.188 -2.586 RESID 28 (L): HA 4.325 4.325 4.493 -0.168 RESID 28 (L): C 177.197 177.197 175.796 1.401 RESID 28 (L): CA 55.143 55.143 53.660 1.483 RESID 28 (L): CB 44.902 44.902 43.206 1.696 RESID 28 (L): H 7.438 7.438 7.196 0.242 RESID 29 (Q): N 121.312 121.312 121.480 -0.168 RESID 29 (Q): HA 3.856 3.856 4.124 -0.268 RESID 29 (Q): C 178.048 178.048 177.225 0.823 RESID 29 (Q): CA 57.691 57.691 56.444 1.247 RESID 29 (Q): CB 27.293 27.293 26.708 0.585 RESID 29 (Q): H 8.250 8.250 7.488 0.762 RESID 30 (G): N 116.768 116.768 115.012 1.756 RESID 30 (G): C 174.914 174.914 174.462 0.452 RESID 30 (G): CA 45.491 45.491 46.103 -0.612 RESID 30 (G): H 9.135 9.135 8.903 0.232 RESID 31 (Q): N 117.979 117.979 119.576 -1.597 RESID 31 (Q): HA 4.329 4.329 3.809 0.520 RESID 31 (Q): C 177.174 177.174 176.476 0.698 RESID 31 (Q): CA 53.910 53.910 58.253 -4.343 RESID 31 (Q): CB 29.574 29.574 27.300 2.274 RESID 31 (Q): H 7.695 7.695 8.163 -0.468 RESID 32 (R): N 123.918 123.918 118.832 5.086 RESID 32 (R): HA 3.940 3.940 4.416 -0.476 RESID 32 (R): C 175.810 175.810 175.293 0.517 RESID 32 (R): CA 56.770 56.770 55.400 1.370 RESID 32 (R): CB 30.074 30.074 31.809 -1.735 RESID 32 (R): H 8.955 8.955 8.275 0.680 RESID 33 (H): N 122.248 122.248 116.305 5.943 RESID 33 (H): HA 4.627 4.627 4.261 0.366 RESID 33 (H): C 177.089 177.089 176.380 0.709 RESID 33 (H): CA 55.858 55.858 56.674 -0.816 RESID 33 (H): CB 28.648 28.648 29.004 -0.356 RESID 33 (H): H 8.302 8.302 8.118 0.184 RESID 34 (G): N 109.518 109.518 104.985 4.533 RESID 34 (G): C 176.730 176.730 173.143 3.587 RESID 34 (G): CA 45.967 45.967 45.545 0.422 RESID 34 (G): H 9.496 9.496 8.749 0.747 RESID 35 (M): N 125.193 125.193 119.060 6.133 RESID 35 (M): HA 5.750 5.750 5.776 -0.026 RESID 35 (M): C 174.388 174.388 174.707 -0.319 RESID 35 (M): CA 55.762 55.762 54.415 1.347 RESID 35 (M): CB 32.706 32.706 35.991 -3.285 RESID 35 (M): H 8.359 8.359 7.255 1.104 RESID 36 (F): N 123.311 123.311 118.033 5.278 RESID 36 (F): HA 5.985 5.985 5.796 0.189 RESID 36 (F): C 172.140 172.140 172.786 -0.646 RESID 36 (F): CA 55.755 55.755 55.206 0.549 RESID 36 (F): CB 45.197 45.197 42.892 2.305 RESID 36 (F): H 8.261 8.261 7.890 0.371 RESID 37 (L): N 114.652 114.652 116.677 -2.025 RESID 37 (L): HA 4.489 4.489 5.079 -0.590 RESID 37 (L): C 174.033 174.033 174.952 -0.919 RESID 37 (L): CA 55.382 55.382 54.406 0.976 RESID 37 (L): CB 44.791 44.791 45.340 -0.549 RESID 37 (L): H 9.292 9.292 9.259 0.033 RESID 38 (V): N 121.009 121.009 123.593 -2.584 RESID 38 (V): HA 5.504 5.504 4.730 0.774 RESID 38 (V): C 173.581 173.581 175.673 -2.092 RESID 38 (V): CA 61.316 61.316 62.145 -0.829 RESID 38 (V): CB 33.302 33.302 32.154 1.147 RESID 38 (V): H 8.991 8.991 8.605 0.386 RESID 39 (R): N 124.863 124.863 128.066 -3.203 RESID 39 (R): HA 5.444 5.444 5.011 0.433 RESID 39 (R): C 175.772 175.772 175.020 0.752 RESID 39 (R): CA 52.558 52.558 53.490 -0.932 RESID 39 (R): CB 34.980 34.980 32.443 2.537 RESID 39 (R): H 9.569 9.569 8.418 1.151 RESID 40 (D): N 122.330 122.330 119.593 2.737 RESID 40 (D): HA 4.785 4.785 5.032 -0.247 RESID 40 (D): C 176.332 176.332 175.982 0.350 RESID 40 (D): CA 55.334 55.334 55.043 0.291 RESID 40 (D): CB 40.650 40.650 42.385 -1.735 RESID 40 (D): H 8.413 8.413 8.520 -0.107 RESID 41 (S): N 114.363 114.363 120.023 -5.660 RESID 41 (S): HA 4.506 4.506 4.434 0.072 RESID 41 (S): CA 57.525 57.525 58.870 -1.345 RESID 41 (S): CB 63.706 63.706 63.435 0.271 RESID 41 (S): H 7.791 7.791 8.217 -0.426 RESID 42 (S): N 126.932 126.932 124.280 2.652 RESID 42 (S): HA 4.410 4.410 4.480 -0.070 RESID 42 (S): CA 60.362 60.362 59.764 0.598 RESID 42 (S): CB 63.707 63.707 63.093 0.614 RESID 42 (S): H 10.519 10.519 8.644 1.875 RESID 43 (T): HA 4.097 4.097 4.389 -0.292 RESID 43 (T): CA 64.722 64.722 62.942 1.780 RESID 43 (T): CB 69.439 69.439 69.682 -0.243 RESID 44 (C): HA 5.100 5.100 4.938 0.162 RESID 44 (C): CA 51.779 51.779 56.147 -4.368 RESID 44 (C): CB 41.314 41.314 30.174 11.140 RESID 45 (P): HA 4.278 4.278 4.315 -0.037 RESID 45 (P): C 178.127 178.127 177.285 0.842 RESID 45 (P): CA 64.151 64.151 64.600 -0.449 RESID 45 (P): CB 31.596 31.596 31.655 -0.059 RESID 46 (G): N 114.947 114.947 113.107 1.840 RESID 46 (G): C 174.701 174.701 173.805 0.896 RESID 46 (G): CA 45.225 45.225 44.831 0.394 RESID 46 (G): H 8.812 8.812 8.610 0.202 RESID 47 (D): N 120.862 120.862 121.903 -1.041 RESID 47 (D): HA 5.235 5.235 4.630 0.605 RESID 47 (D): C 176.480 176.480 174.988 1.492 RESID 47 (D): CA 53.591 53.591 54.661 -1.070 RESID 47 (D): CB 41.707 41.707 42.352 -0.645 RESID 47 (D): H 7.997 7.997 7.623 0.374 RESID 48 (Y): N 118.473 118.473 115.281 3.192 RESID 48 (Y): HA 5.431 5.431 5.129 0.302 RESID 48 (Y): C 173.783 173.783 175.297 -1.514 RESID 48 (Y): CA 56.891 56.891 56.789 0.102 RESID 48 (Y): CB 43.274 43.274 42.751 0.523 RESID 48 (Y): H 8.892 8.892 9.078 -0.186 RESID 49 (V): N 119.105 119.105 119.680 -0.575 RESID 49 (V): HA 4.800 4.800 4.626 0.174 RESID 49 (V): C 174.397 174.397 174.758 -0.361 RESID 49 (V): CA 61.439 61.439 62.065 -0.626 RESID 49 (V): CB 35.388 35.388 33.807 1.581 RESID 49 (V): H 9.661 9.661 8.769 0.892 RESID 50 (L): N 129.599 129.599 131.523 -1.924 RESID 50 (L): HA 5.033 5.033 5.061 -0.028 RESID 50 (L): C 175.001 175.001 175.382 -0.381 RESID 50 (L): CA 53.352 53.352 53.813 -0.461 RESID 50 (L): CB 44.062 44.062 42.367 1.695 RESID 50 (L): H 9.405 9.405 9.221 0.184 RESID 51 (S): N 126.895 126.895 124.744 2.151 RESID 51 (S): HA 5.731 5.731 4.994 0.737 RESID 51 (S): C 173.094 173.094 173.200 -0.106 RESID 51 (S): CA 58.834 58.834 57.336 1.498 RESID 51 (S): CB 64.977 64.977 64.100 0.877 RESID 51 (S): H 9.094 9.094 9.243 -0.149 RESID 52 (V): N 121.777 121.777 125.239 -3.462 RESID 52 (V): HA 5.066 5.066 4.709 0.357 RESID 52 (V): C 174.573 174.573 174.890 -0.317 RESID 52 (V): CA 59.535 59.535 60.468 -0.933 RESID 52 (V): CB 36.834 36.834 35.047 1.788 RESID 52 (V): H 8.816 8.816 8.734 0.082 RESID 53 (S): N 120.489 120.489 122.466 -1.977 RESID 53 (S): HA 4.811 4.811 4.528 0.283 RESID 53 (S): C 174.065 174.065 172.715 1.350 RESID 53 (S): CA 57.496 57.496 57.996 -0.500 RESID 53 (S): CB 62.623 62.623 63.309 -0.686 RESID 53 (S): H 8.780 8.780 9.152 -0.372 RESID 54 (E): N 132.020 132.020 128.687 3.333 RESID 54 (E): HA 4.250 4.250 4.533 -0.283 RESID 54 (E): C 175.387 175.387 175.025 0.362 RESID 54 (E): CA 56.999 56.999 55.436 1.563 RESID 54 (E): CB 32.556 32.556 33.029 -0.473 RESID 54 (E): H 8.472 8.472 7.795 0.677 RESID 55 (N): N 126.517 126.517 119.523 6.994 RESID 55 (N): HA 4.220 4.220 4.252 -0.032 RESID 55 (N): C 174.546 174.546 175.054 -0.508 RESID 55 (N): CA 54.770 54.770 54.228 0.541 RESID 55 (N): CB 37.314 37.314 37.850 -0.536 RESID 55 (N): H 8.853 8.853 8.477 0.376 RESID 56 (S): N 112.009 112.009 109.165 2.844 RESID 56 (S): HA 4.334 4.334 4.135 0.199 RESID 56 (S): C 173.354 173.354 172.640 0.714 RESID 56 (S): CA 59.966 59.966 59.434 0.532 RESID 56 (S): CB 62.242 62.242 62.157 0.085 RESID 56 (S): H 10.418 10.418 8.275 2.143 RESID 57 (R): N 121.764 121.764 118.010 3.754 RESID 57 (R): HA 5.167 5.167 4.497 0.670 RESID 57 (R): C 174.983 174.983 173.831 1.152 RESID 57 (R): CA 54.550 54.550 55.739 -1.189 RESID 57 (R): CB 31.886 31.886 30.728 1.158 RESID 57 (R): H 8.097 8.097 8.126 -0.029 RESID 58 (V): N 121.866 121.866 123.028 -1.162 RESID 58 (V): HA 4.768 4.768 4.286 0.482 RESID 58 (V): C 175.388 175.388 176.150 -0.762 RESID 58 (V): CA 61.818 61.818 62.434 -0.617 RESID 58 (V): CB 34.135 34.135 30.918 3.217 RESID 58 (V): H 8.081 8.081 8.093 -0.012 RESID 59 (S): N 124.445 124.445 123.446 0.999 RESID 59 (S): HA 4.462 4.462 4.268 0.194 RESID 59 (S): C 172.185 172.185 173.252 -1.067 RESID 59 (S): CA 56.629 56.629 58.227 -1.598 RESID 59 (S): CB 66.218 66.218 63.320 2.898 RESID 59 (S): H 9.082 9.082 7.988 1.094 RESID 60 (H): N 121.224 121.224 125.387 -4.163 RESID 60 (H): HA 4.885 4.885 4.765 0.120 RESID 60 (H): C 174.674 174.674 174.616 0.058 RESID 60 (H): CA 54.900 54.900 55.522 -0.622 RESID 60 (H): CB 32.331 32.331 30.037 2.294 RESID 60 (H): H 8.331 8.331 8.520 -0.189 RESID 61 (Y): N 124.780 124.780 124.596 0.184 RESID 61 (Y): HA 4.655 4.655 4.740 -0.085 RESID 61 (Y): CA 57.409 57.409 56.396 1.013 RESID 61 (Y): CB 39.785 39.785 39.062 0.723 RESID 61 (Y): H 9.273 9.273 9.337 -0.064 RESID 62 (I): HA 4.298 4.298 4.340 -0.042 RESID 62 (I): C 174.817 174.817 175.584 -0.767 RESID 62 (I): CA 61.908 61.908 61.808 0.100 RESID 62 (I): CB 38.321 38.321 38.981 -0.660 RESID 63 (I): N 128.552 128.552 128.648 -0.096 RESID 63 (I): HA 4.788 4.788 4.804 -0.016 RESID 63 (I): C 175.982 175.982 174.920 1.062 RESID 63 (I): CA 59.629 59.629 59.894 -0.265 RESID 63 (I): CB 39.747 39.747 39.411 0.336 RESID 63 (I): H 9.155 9.155 8.903 0.252 RESID 64 (N): N 123.240 123.240 126.803 -3.563 RESID 64 (N): HA 4.857 4.857 5.542 -0.685 RESID 64 (N): C 175.324 175.324 174.721 0.603 RESID 64 (N): CA 53.736 53.736 53.098 0.638 RESID 64 (N): CB 41.531 41.531 40.470 1.061 RESID 64 (N): H 9.379 9.379 8.815 0.564 RESID 65 (S): N 121.157 121.157 117.755 3.402 RESID 65 (S): HA 4.548 4.548 4.657 -0.109 RESID 65 (S): C 174.328 174.328 174.519 -0.191 RESID 65 (S): CA 58.306 58.306 58.020 0.286 RESID 65 (S): CB 62.878 62.878 63.231 -0.353 RESID 65 (S): H 9.195 9.195 8.765 0.430 RESID 66 (L): N 127.417 127.417 129.194 -1.777 RESID 66 (L): HA 4.605 4.605 4.399 0.206 RESID 66 (L): CA 52.888 52.888 53.292 -0.404 RESID 66 (L): CB 41.799 41.799 41.428 0.371 RESID 66 (L): H 8.143 8.143 8.375 -0.232 RESID 68 (N): HA 4.386 4.386 4.669 -0.283 RESID 68 (N): C 174.487 174.487 174.836 -0.349 RESID 68 (N): CA 53.365 53.365 52.699 0.666 RESID 68 (N): CB 36.778 36.778 38.173 -1.395 RESID 69 (R): N 111.329 111.329 116.614 -5.285 RESID 69 (R): HA 3.876 3.876 3.750 0.126 RESID 69 (R): CA 57.393 57.393 56.987 0.406 RESID 69 (R): CB 26.665 26.665 28.115 -1.450 RESID 69 (R): H 8.191 8.191 8.035 0.156 RESID 70 (R): N 116.120 116.120 115.932 0.188 RESID 70 (R): HA 4.556 4.556 4.552 0.004 RESID 70 (R): C 174.882 174.882 173.912 0.970 RESID 70 (R): CA 55.509 55.509 53.624 1.885 RESID 70 (R): CB 31.771 31.771 34.000 -2.229 RESID 70 (R): H 6.667 6.667 7.364 -0.697 RESID 71 (F): N 116.313 116.313 116.959 -0.646 RESID 71 (F): HA 5.540 5.540 5.722 -0.182 RESID 71 (F): C 174.391 174.391 174.746 -0.355 RESID 71 (F): CA 57.528 57.528 56.547 0.981 RESID 71 (F): CB 44.115 44.115 43.470 0.645 RESID 71 (F): H 8.700 8.700 8.325 0.375 RESID 72 (K): N 122.770 122.770 125.012 -2.242 RESID 72 (K): HA 5.483 5.483 4.947 0.536 RESID 72 (K): C 173.923 173.923 175.017 -1.094 RESID 72 (K): CA 54.855 54.855 55.354 -0.499 RESID 72 (K): CB 37.710 37.710 35.791 1.919 RESID 72 (K): H 9.138 9.138 8.663 0.475 RESID 73 (I): N 124.576 124.576 129.387 -4.811 RESID 73 (I): HA 4.955 4.955 5.184 -0.229 RESID 73 (I): C 175.728 175.728 175.934 -0.206 RESID 73 (I): CA 58.935 58.935 59.588 -0.653 RESID 73 (I): CB 40.965 40.965 39.211 1.754 RESID 73 (I): H 8.826 8.826 9.080 -0.254 RESID 74 (G): N 118.718 118.718 119.393 -0.675 RESID 74 (G): C 174.436 174.436 174.935 -0.499 RESID 74 (G): CA 47.401 47.401 45.822 1.579 RESID 74 (G): H 9.317 9.317 8.769 0.548 RESID 75 (D): N 125.691 125.691 118.691 7.000 RESID 75 (D): HA 4.713 4.713 4.227 0.486 RESID 75 (D): C 175.841 175.841 175.170 0.671 RESID 75 (D): CA 53.815 53.815 56.330 -2.515 RESID 75 (D): CB 41.288 41.288 40.486 0.801 RESID 75 (D): H 8.665 8.665 8.800 -0.135 RESID 76 (Q): N 120.368 120.368 121.083 -0.715 RESID 76 (Q): C 173.630 173.630 174.931 -1.301 RESID 76 (Q): CA 54.254 54.254 54.509 -0.255 RESID 76 (Q): CB 31.248 31.248 28.835 2.413 RESID 76 (Q): H 8.289 8.289 7.764 0.525 RESID 77 (E): N 120.435 120.435 123.212 -2.777 RESID 77 (E): C 175.484 175.484 174.664 0.820 RESID 77 (E): CA 54.203 54.203 54.822 -0.619 RESID 77 (E): CB 33.141 33.141 30.932 2.209 RESID 77 (E): H 7.732 7.732 8.196 -0.464 RESID 78 (F): N 117.911 117.911 122.284 -4.373 RESID 78 (F): HA 4.659 4.659 4.699 -0.040 RESID 78 (F): C 175.673 175.673 176.451 -0.778 RESID 78 (F): CA 57.160 57.160 56.518 0.642 RESID 78 (F): CB 45.405 45.405 40.783 4.622 RESID 78 (F): H 9.235 9.235 8.373 0.862 RESID 79 (D): N 119.296 119.296 118.414 0.882 RESID 79 (D): HA 4.462 4.462 4.638 -0.176 RESID 79 (D): C 174.482 174.482 175.302 -0.820 RESID 79 (D): CA 56.629 56.629 55.335 1.294 RESID 79 (D): CB 41.697 41.697 41.920 -0.223 RESID 79 (D): H 9.187 9.187 8.764 0.423 RESID 80 (H): N 107.631 107.631 110.671 -3.040 RESID 80 (H): HA 5.022 5.022 5.025 -0.003 RESID 80 (H): C 174.626 174.626 174.770 -0.144 RESID 80 (H): CA 54.223 54.223 54.722 -0.499 RESID 80 (H): CB 32.205 32.205 31.142 1.063 RESID 80 (H): H 7.200 7.200 7.094 0.106 RESID 81 (L): N 120.710 120.710 120.724 -0.014 RESID 81 (L): HA 3.804 3.804 4.027 -0.223 RESID 81 (L): CA 58.709 58.709 59.854 -1.145 RESID 81 (L): CB 39.646 39.646 40.074 -0.428 RESID 81 (L): H 8.886 8.886 9.108 -0.222 RESID 82 (P): HA 4.020 4.020 4.056 -0.036 RESID 82 (P): C 175.619 175.619 176.760 -1.141 RESID 82 (P): CA 67.025 67.025 64.769 2.256 RESID 82 (P): CB 30.962 30.962 30.804 0.158 RESID 83 (A): N 124.281 124.281 119.640 4.641 RESID 83 (A): HA 4.019 4.019 4.029 -0.010 RESID 83 (A): C 179.709 179.709 178.568 1.141 RESID 83 (A): CA 54.985 54.985 53.974 1.011 RESID 83 (A): CB 18.425 18.425 18.201 0.224 RESID 83 (A): H 8.527 8.527 7.369 1.158 RESID 84 (L): N 122.960 122.960 117.283 5.677 RESID 84 (L): HA 1.917 1.917 2.928 -1.011 RESID 84 (L): C 177.652 177.652 178.042 -0.390 RESID 84 (L): CA 58.261 58.261 57.052 1.209 RESID 84 (L): CB 42.544 42.544 40.782 1.762 RESID 84 (L): H 6.982 6.982 7.196 -0.214 RESID 85 (L): N 117.940 117.940 118.386 -0.446 RESID 85 (L): HA 3.463 3.463 3.758 -0.295 RESID 85 (L): C 178.809 178.809 178.384 0.425 RESID 85 (L): CA 57.522 57.522 57.359 0.163 RESID 85 (L): CB 41.242 41.242 41.171 0.071 RESID 85 (L): H 7.773 7.773 7.366 0.407 RESID 86 (E): N 115.762 115.762 117.373 -1.611 RESID 86 (E): HA 3.540 3.540 3.992 -0.452 RESID 86 (E): C 180.228 180.228 178.912 1.316 RESID 86 (E): CA 58.943 58.943 58.071 0.872 RESID 86 (E): CB 29.561 29.561 29.633 -0.072 RESID 86 (E): H 8.300 8.300 7.315 0.985 RESID 87 (F): N 121.135 121.135 121.786 -0.651 RESID 87 (F): HA 4.122 4.122 4.160 -0.038 RESID 87 (F): C 179.497 179.497 177.050 2.447 RESID 87 (F): CA 62.090 62.090 60.416 1.674 RESID 87 (F): CB 40.103 40.103 39.226 0.877 RESID 87 (F): H 7.717 7.717 7.397 0.320 RESID 88 (Y): N 116.579 116.579 116.509 0.070 RESID 88 (Y): HA 4.933 4.933 4.269 0.664 RESID 88 (Y): C 174.799 174.799 176.787 -1.988 RESID 88 (Y): CA 61.333 61.333 58.350 2.983 RESID 88 (Y): CB 36.539 36.539 36.681 -0.142 RESID 88 (Y): H 7.478 7.478 7.989 -0.511 RESID 89 (K): N 117.737 117.737 118.805 -1.068 RESID 89 (K): HA 4.466 4.466 4.040 0.426 RESID 89 (K): C 178.417 178.417 176.745 1.672 RESID 89 (K): CA 59.486 59.486 58.669 0.817 RESID 89 (K): CB 34.523 34.523 32.747 1.776 RESID 89 (K): H 7.505 7.505 7.456 0.049 RESID 90 (I): N 110.972 110.972 109.834 1.138 RESID 90 (I): HA 4.181 4.181 4.244 -0.063 RESID 90 (I): C 174.571 174.571 175.904 -1.333 RESID 90 (I): CA 60.516 60.516 60.849 -0.334 RESID 90 (I): CB 39.979 39.979 38.741 1.238 RESID 90 (I): H 6.710 6.710 7.174 -0.464 RESID 91 (H): N 119.479 119.479 121.225 -1.746 RESID 91 (H): HA 4.357 4.357 4.246 0.111 RESID 91 (H): C 172.751 172.751 174.972 -2.221 RESID 91 (H): CA 55.066 55.066 58.045 -2.979 RESID 91 (H): CB 29.756 29.756 31.415 -1.659 RESID 91 (H): H 7.460 7.460 7.509 -0.049 RESID 92 (Y): N 117.642 117.642 115.198 2.444 RESID 92 (Y): HA 4.131 4.131 4.287 -0.156 RESID 92 (Y): C 177.348 177.348 175.289 2.059 RESID 92 (Y): CA 58.627 58.627 58.395 0.232 RESID 92 (Y): CB 39.481 39.481 35.900 3.581 RESID 92 (Y): H 8.067 8.067 7.376 0.691 RESID 93 (L): N 123.560 123.560 122.492 1.068 RESID 93 (L): HA 4.104 4.104 4.213 -0.109 RESID 93 (L): C 175.610 175.610 178.489 -2.879 RESID 93 (L): CA 56.381 56.381 56.788 -0.407 RESID 93 (L): CB 38.896 38.896 42.136 -3.240 RESID 93 (L): H 7.907 7.907 7.918 -0.011 RESID 94 (D): N 118.194 118.194 115.097 3.097 RESID 94 (D): HA 4.940 4.940 4.502 0.438 RESID 94 (D): C 176.123 176.123 176.979 -0.856 RESID 94 (D): CA 56.235 56.235 56.871 -0.636 RESID 94 (D): CB 42.078 42.078 41.051 1.027 RESID 94 (D): H 8.640 8.640 8.684 -0.044 RESID 95 (T): N 105.073 105.073 107.783 -2.710 RESID 95 (T): HA 4.318 4.318 4.553 -0.235 RESID 95 (T): C 174.685 174.685 173.103 1.582 RESID 95 (T): CA 60.756 60.756 62.293 -1.537 RESID 95 (T): CB 71.058 71.058 69.347 1.711 RESID 95 (T): H 8.576 8.576 7.745 0.831 RESID 96 (T): N 116.817 116.817 115.244 1.573 RESID 96 (T): HA 5.129 5.129 4.787 0.342 RESID 96 (T): C 172.464 172.464 172.694 -0.230 RESID 96 (T): CA 60.762 60.762 60.220 0.542 RESID 96 (T): CB 71.425 71.425 70.454 0.971 RESID 96 (T): H 8.205 8.205 7.835 0.370 RESID 97 (T): N 114.324 114.324 113.266 1.058 RESID 97 (T): HA 5.128 5.128 4.521 0.607 RESID 97 (T): C 175.480 175.480 174.684 0.796 RESID 97 (T): CA 60.233 60.233 59.548 0.685 RESID 97 (T): CB 70.415 70.415 70.337 0.078 RESID 97 (T): H 7.128 7.128 8.079 -0.951 RESID 98 (L): N 116.674 116.674 122.326 -5.652 RESID 98 (L): HA 4.075 4.075 4.288 -0.213 RESID 98 (L): C 177.892 177.892 176.812 1.080 RESID 98 (L): CA 59.597 59.597 54.690 4.907 RESID 98 (L): CB 41.172 41.172 40.211 0.961 RESID 98 (L): H 8.743 8.743 7.876 0.867 RESID 99 (I): N 122.988 122.988 123.005 -0.017 RESID 99 (I): HA 4.415 4.415 4.124 0.291 RESID 99 (I): C 175.055 175.055 176.647 -1.592 RESID 99 (I): CA 62.183 62.183 62.923 -0.740 RESID 99 (I): CB 40.252 40.252 38.278 1.974 RESID 99 (I): H 8.998 8.998 8.175 0.823 RESID 100 (E): N 114.067 114.067 113.009 1.058 RESID 100 (E): CA 52.910 52.910 53.812 -0.902 RESID 100 (E): CB 31.155 31.155 30.922 0.233 RESID 100 (E): H 7.332 7.332 7.790 -0.458 RESID 101 (P): HA 4.952 4.952 3.406 1.546 RESID 101 (P): C 175.976 175.976 176.275 -0.299 RESID 101 (P): CA 53.312 53.312 61.572 -8.260 RESID 101 (P): CB 31.598 31.598 31.792 -0.194 RESID 102 (A): N 125.968 125.968 124.689 1.279 RESID 102 (A): HA 4.516 4.516 4.321 0.195 RESID 102 (A): CA 49.852 49.852 49.827 0.025 RESID 102 (A): CB 17.766 17.766 18.024 -0.258 RESID 102 (A): H 8.232 8.232 8.015 0.217 RESID 103 (P): HA 4.283 4.283 4.125 0.158 RESID 103 (P): CA 62.435 62.435 62.637 -0.202 RESID 103 (P): CB 32.145 32.145 32.010 0.135 RESID 104 (R): HA 4.004 4.004 4.136 -0.132 RESID 104 (R): CA 56.660 56.660 58.003 -1.343 RESID 106 (P): C 174.587 174.587 176.115 -1.528 RESID 106 (P): CA 57.867 57.867 62.024 -4.157 RESID 106 (P): CB 31.942 31.942 30.300 1.642 RESID 107 (S): N 121.280 121.280 117.991 3.289 RESID 107 (S): CA 61.772 61.772 57.589 4.183 RESID 107 (S): CB 63.234 63.234 62.593 0.641 RESID 107 (S): H 8.132 8.132 7.636 0.496 RESID 109 (P): C 177.129 177.129 176.849 0.280 RESID 109 (P): CA 62.638 62.638 64.586 -1.948 RESID 109 (P): CB 30.970 30.970 32.060 -1.090 RESID 110 (M): N 120.772 120.772 113.364 7.408 RESID 110 (M): C 176.892 176.892 175.382 1.510 RESID 110 (M): CA 55.310 55.310 55.009 0.301 RESID 110 (M): CB 32.202 32.202 33.296 -1.094 RESID 110 (M): H 8.430 8.430 7.620 0.810 RESID 111 (G): N 110.158 110.158 109.023 1.135 RESID 111 (G): C 177.430 177.430 174.793 2.637 RESID 111 (G): CA 44.951 44.951 45.291 -0.340 RESID 111 (G): H 8.384 8.384 8.688 -0.304 RESID 112 (S): N 116.762 116.762 122.057 -5.295 RESID 112 (S): CA 55.948 55.948 58.637 -2.689 RESID 112 (S): CB 62.745 62.745 62.829 -0.084 RESID 112 (S): H 8.161 8.161 8.139 0.022 RESID 113 (V): C 176.083 176.083 176.272 -0.189 RESID 114 (S): N 119.151 119.151 123.421 -4.270 RESID 114 (S): C 173.638 173.638 174.445 -0.807 RESID 114 (S): CA 58.005 58.005 60.540 -2.535 RESID 114 (S): CB 63.169 63.169 62.696 0.473 RESID 114 (S): H 8.319 8.319 8.749 -0.430 RESID 115 (A): N 126.914 126.914 124.812 2.102 RESID 115 (A): CA 51.561 51.561 52.051 -0.490 RESID 115 (A): CB 17.714 17.714 18.241 -0.527 RESID 115 (A): H 8.197 8.197 7.893 0.304 RESID 119 (P): C 177.065 177.065 176.897 0.168 RESID 120 (T): N 113.976 113.976 110.658 3.318 RESID 120 (T): C 174.461 174.461 173.119 1.342 RESID 120 (T): CA 61.215 61.215 62.435 -1.220 RESID 120 (T): CB 69.508 69.508 69.952 -0.444 RESID 120 (T): H 8.138 8.138 7.966 0.172 RESID 121 (A): N 125.859 125.859 122.902 2.957 RESID 121 (A): CA 52.281 52.281 51.901 0.380 RESID 121 (A): CB 18.623 18.623 19.965 -1.342 RESID 121 (A): H 8.272 8.272 7.647 0.625 RESID 122 (E): C 176.316 176.316 175.114 1.202 RESID 123 (D): N 120.448 120.448 117.924 2.524 RESID 123 (D): C 175.906 175.906 175.740 0.166 RESID 123 (D): CA 54.167 54.167 55.107 -0.940 RESID 123 (D): CB 40.695 40.695 40.962 -0.266 RESID 123 (D): H 8.181 8.181 8.016 0.165 RESID 124 (N): N 118.207 118.207 117.964 0.243 RESID 124 (N): C 174.851 174.851 174.668 0.183 RESID 124 (N): CA 52.771 52.771 52.730 0.042 RESID 124 (N): CB 38.304 38.304 39.480 -1.176 RESID 124 (N): H 8.307 8.307 8.068 0.239 RESID 125 (L): N 121.311 121.311 120.071 1.240 RESID 125 (L): C 175.750 175.750 175.681 0.069 RESID 125 (L): CA 54.428 54.428 55.565 -1.137 RESID 125 (L): CB 41.350 41.350 39.577 1.773 RESID 125 (L): H 7.747 7.747 8.747 -1.000 RESID 126 (E): N 122.485 122.485 118.846 3.639 RESID 126 (E): C 174.008 174.008 173.979 0.029 RESID 126 (E): CA 54.855 54.855 56.977 -2.122 RESID 126 (E): CB 30.472 30.472 30.920 -0.448 RESID 126 (E): H 8.453 8.453 8.184 0.269 RESID 127 (Y): N 122.713 122.713 119.809 2.904 RESID 127 (Y): C 176.859 176.859 174.499 2.360 RESID 127 (Y): CA 56.528 56.528 57.122 -0.594 RESID 127 (Y): CB 40.982 40.982 39.843 1.139 RESID 127 (Y): H 8.469 8.469 8.329 0.140 RESID 128 (V): N 112.432 112.432 123.410 -10.978 RESID 128 (V): C 173.150 173.150 174.472 -1.322 RESID 128 (V): CA 57.940 57.940 60.711 -2.771 RESID 128 (V): CB 34.935 34.935 35.353 -0.418 RESID 128 (V): H 9.078 9.078 8.859 0.219 RESID 129 (R): N 120.373 120.373 124.327 -3.954 RESID 129 (R): C 176.539 176.539 175.172 1.367 RESID 129 (R): CA 52.534 52.534 54.322 -1.788 RESID 129 (R): CB 32.942 32.942 33.148 -0.206 RESID 129 (R): H 9.010 9.010 8.276 0.734 RESID 130 (T): N 116.637 116.637 111.951 4.686 RESID 130 (T): CA 60.618 60.618 60.479 0.139 RESID 130 (T): CB 69.170 69.170 71.297 -2.127 RESID 130 (T): H 9.045 9.045 9.361 -0.316 RESID 131 (L): N 122.910 122.910 121.605 1.305 RESID 131 (L): C 175.269 175.269 177.846 -2.577 RESID 131 (L): CA 55.122 55.122 55.345 -0.223 RESID 131 (L): CB 43.108 43.108 42.827 0.281 RESID 131 (L): H 9.224 9.224 8.348 0.876 RESID 132 (Y): N 112.885 112.885 119.839 -6.954 RESID 132 (Y): C 173.818 173.818 175.294 -1.476 RESID 132 (Y): CA 54.230 54.230 58.883 -4.653 RESID 132 (Y): CB 42.672 42.672 40.247 2.425 RESID 132 (Y): H 7.284 7.284 7.800 -0.515 RESID 133 (D): N 118.003 118.003 119.279 -1.276 RESID 133 (D): C 175.779 175.779 174.513 1.266 RESID 133 (D): CA 54.351 54.351 55.314 -0.963 RESID 133 (D): CB 41.241 41.241 38.926 2.315 RESID 133 (D): H 8.399 8.399 8.249 0.150 RESID 134 (F): N 121.081 121.081 122.224 -1.143 RESID 134 (F): CA 52.552 52.552 54.631 -2.079 RESID 134 (F): CB 41.217 41.217 41.026 0.191 RESID 134 (F): H 8.797 8.797 6.675 2.122 RESID 136 (G): C 171.616 171.616 175.244 -3.628 RESID 137 (N): N 119.394 119.394 115.848 3.546 RESID 137 (N): C 174.500 174.500 173.523 0.977 RESID 137 (N): CA 44.670 44.670 54.621 -9.951 RESID 137 (N): H 9.477 9.477 8.567 0.910 RESID 138 (D): N 120.608 120.608 118.740 1.868 RESID 138 (D): C 176.987 176.987 174.864 2.123 RESID 138 (D): CA 52.992 52.992 53.562 -0.570 RESID 138 (D): H 8.216 8.216 8.221 -0.005 RESID 139 (A): N 124.371 124.371 121.011 3.360 RESID 139 (A): C 178.472 178.472 179.189 -0.717 RESID 139 (A): CA 54.513 54.513 53.801 0.712 RESID 139 (A): CB 18.045 18.045 19.574 -1.529 RESID 139 (A): H 8.565 8.565 8.600 -0.035 RESID 140 (E): N 115.022 115.022 118.049 -3.027 RESID 140 (E): C 177.027 177.027 175.845 1.182 RESID 140 (E): CA 56.181 56.181 58.044 -1.863 RESID 140 (E): CB 28.619 28.619 30.099 -1.480 RESID 140 (E): H 8.616 8.616 8.507 0.109 RESID 141 (D): N 121.913 121.913 119.538 2.375 RESID 141 (D): C 175.923 175.923 174.658 1.265 RESID 141 (D): CA 54.736 54.736 53.235 1.501 RESID 141 (D): CB 41.305 41.305 43.425 -2.120 RESID 141 (D): H 7.636 7.636 7.856 -0.220 RESID 142 (L): N 127.651 127.651 126.908 0.743 RESID 142 (L): CA 50.955 50.955 52.879 -1.924 RESID 142 (L): CB 42.343 42.343 43.541 -1.198 RESID 142 (L): H 9.479 9.479 8.093 1.386 RESID 143 (P): C 177.924 177.924 175.776 2.148 RESID 144 (F): N 114.483 114.483 120.439 -5.956 RESID 144 (F): C 175.055 175.055 174.773 0.282 RESID 144 (F): CA 55.543 55.543 54.903 0.640 RESID 144 (F): CB 40.581 40.581 41.158 -0.577 RESID 144 (F): H 8.637 8.637 7.371 1.266 RESID 145 (K): N 121.342 121.342 119.789 1.553 RESID 145 (K): C 176.925 176.925 175.713 1.212 RESID 145 (K): CA 53.043 53.043 55.310 -2.268 RESID 145 (K): CB 33.804 33.804 34.601 -0.797 RESID 145 (K): H 9.418 9.418 8.979 0.439 RESID 146 (K): N 123.378 123.378 118.739 4.639 RESID 146 (K): CA 57.883 57.883 55.771 2.112 RESID 146 (K): CB 32.008 32.008 31.576 0.432 RESID 146 (K): H 9.002 9.002 8.458 0.544 RESID 147 (G): C 174.315 174.315 173.849 0.466 RESID 148 (E): N 121.392 121.392 119.149 2.243 RESID 148 (E): C 174.998 174.998 175.239 -0.241 RESID 148 (E): CA 56.867 56.867 53.250 3.617 RESID 148 (E): CB 31.649 31.649 30.643 1.006 RESID 148 (E): H 7.937 7.937 7.824 0.113 RESID 149 (I): N 120.124 120.124 119.780 0.344 RESID 149 (I): C 176.647 176.647 174.835 1.812 RESID 149 (I): CA 58.621 58.621 60.448 -1.827 RESID 149 (I): CB 36.952 36.952 39.830 -2.877 RESID 149 (I): H 8.346 8.346 8.344 0.002 RESID 150 (L): N 126.950 126.950 124.990 1.960 RESID 150 (L): CA 51.967 51.967 52.814 -0.847 RESID 150 (L): CB 44.182 44.182 45.736 -1.554 RESID 150 (L): H 8.988 8.988 9.059 -0.071 RESID 151 (V): C 175.670 175.670 175.694 -0.024 RESID 152 (I): N 124.997 124.997 129.669 -4.672 RESID 152 (I): CA 58.331 58.331 60.034 -1.703 RESID 152 (I): CB 34.093 34.093 34.721 -0.629 RESID 152 (I): H 8.673 8.673 8.288 0.385 RESID 153 (I): N 124.710 124.710 127.122 -2.412 RESID 153 (I): C 176.264 176.264 174.586 1.678 RESID 154 (E): N 117.398 117.398 116.097 1.301 RESID 154 (E): C 173.959 173.959 174.681 -0.722 RESID 154 (E): CA 55.289 55.289 54.196 1.093 RESID 154 (E): CB 32.842 32.842 32.721 0.121 RESID 154 (E): H 7.818 7.818 8.288 -0.470 RESID 155 (K): N 121.130 121.130 123.684 -2.554 RESID 155 (K): CA 53.022 53.022 53.035 -0.013 RESID 155 (K): CB 32.663 32.663 33.163 -0.500 RESID 155 (K): H 8.654 8.654 9.350 -0.696 RESID 157 (E): C 175.190 175.190 176.923 -1.733 RESID 157 (E): CA 53.785 53.785 54.145 -0.360 RESID 157 (E): CB 32.685 32.685 31.749 0.936 RESID 158 (E): N 117.425 117.425 118.867 -1.442 RESID 158 (E): C 178.600 178.600 177.830 0.770 RESID 158 (E): CA 59.044 59.044 58.956 0.088 RESID 158 (E): CB 29.706 29.706 29.745 -0.039 RESID 158 (E): H 8.678 8.678 8.876 -0.198 RESID 159 (Q): N 110.925 110.925 117.717 -6.792 RESID 159 (Q): C 175.539 175.539 174.898 0.641 RESID 159 (Q): CA 54.942 54.942 56.235 -1.293 RESID 159 (Q): CB 28.572 28.572 29.495 -0.923 RESID 159 (Q): H 8.483 8.483 8.651 -0.168 RESID 160 (W): N 120.171 120.171 120.155 0.016 RESID 160 (W): C 173.444 173.444 174.849 -1.405 RESID 160 (W): CA 56.175 56.175 56.399 -0.224 RESID 160 (W): CB 31.796 31.796 32.505 -0.709 RESID 160 (W): H 6.826 6.826 7.859 -1.033 RESID 161 (W): N 120.687 120.687 121.515 -0.828 RESID 161 (W): C 174.736 174.736 175.695 -0.959 RESID 161 (W): CA 51.889 51.889 54.707 -2.818 RESID 161 (W): CB 32.772 32.772 31.764 1.008 RESID 161 (W): H 8.462 8.462 9.467 -1.005 RESID 162 (S): N 115.691 115.691 119.666 -3.975 RESID 162 (S): C 174.320 174.320 173.394 0.926 RESID 162 (S): CA 57.011 57.011 58.356 -1.345 RESID 162 (S): CB 63.948 63.948 63.499 0.449 RESID 162 (S): H 8.830 8.830 9.266 -0.436 RESID 163 (A): N 130.630 130.630 128.296 2.334 RESID 163 (A): CA 50.029 50.029 49.932 0.097 RESID 163 (A): CB 25.500 25.500 22.781 2.719 RESID 163 (A): H 9.585 9.585 9.119 0.466 RESID 164 (R): N 117.526 117.526 120.247 -2.721 RESID 164 (R): C 176.719 176.719 176.611 0.108 RESID 164 (R): CA 52.975 52.975 54.303 -1.328 RESID 164 (R): CB 34.260 34.260 31.073 3.187 RESID 164 (R): H 9.097 9.097 8.783 0.314 RESID 165 (N): N 123.935 123.935 122.951 0.984 RESID 165 (N): C 178.484 178.484 176.576 1.908 RESID 165 (N): CA 50.332 50.332 52.855 -2.523 RESID 165 (N): CB 39.487 39.487 40.019 -0.532 RESID 165 (N): H 8.756 8.756 8.622 0.134 RESID 166 (K): N 118.464 118.464 120.092 -1.628 RESID 166 (K): C 176.967 176.967 177.627 -0.660 RESID 166 (K): CA 58.430 58.430 58.800 -0.370 RESID 166 (K): CB 30.918 30.918 32.196 -1.278 RESID 166 (K): H 8.915 8.915 8.735 0.180 RESID 167 (D): N 118.138 118.138 115.527 2.611 RESID 167 (D): C 176.464 176.464 177.055 -0.591 RESID 167 (D): CA 54.212 54.212 55.272 -1.060 RESID 167 (D): CB 41.178 41.178 40.856 0.322 RESID 167 (D): H 7.508 7.508 8.252 -0.744 RESID 168 (G): N 107.901 107.901 106.147 1.754 RESID 168 (G): C 173.613 173.613 173.345 0.268 RESID 168 (G): CA 44.783 44.783 44.890 -0.107 RESID 168 (G): H 8.173 8.173 7.975 0.198 RESID 169 (R): N 124.324 124.324 120.601 3.723 RESID 169 (R): CA 56.106 56.106 55.862 0.243 RESID 169 (R): CB 29.648 29.648 31.165 -1.517 RESID 169 (R): H 7.998 7.998 8.117 -0.119 RESID 170 (V): C 177.590 177.590 175.209 2.381 RESID 171 (G): N 112.582 112.582 114.048 -1.466 RESID 171 (G): C 170.991 170.991 172.416 -1.425 RESID 171 (G): CA 45.361 45.361 44.759 0.602 RESID 171 (G): H 9.013 9.013 8.681 0.332 RESID 172 (M): N 117.368 117.368 120.441 -3.073 RESID 172 (M): C 177.921 177.921 176.368 1.553 RESID 172 (M): CA 53.536 53.536 54.459 -0.923 RESID 172 (M): CB 30.838 30.838 33.306 -2.468 RESID 172 (M): H 8.885 8.885 8.082 0.803 RESID 173 (I): N 113.130 113.130 118.644 -5.514 RESID 173 (I): CA 56.284 56.284 57.919 -1.635 RESID 173 (I): CB 40.870 40.870 40.777 0.093 RESID 173 (I): H 9.704 9.704 9.323 0.381 RESID 174 (P): C 176.714 176.714 177.527 -0.813 RESID 174 (P): CA 66.290 66.290 61.495 4.795 RESID 174 (P): CB 28.993 28.993 30.882 -1.889 RESID 175 (V): N 128.066 128.066 123.634 4.432 RESID 175 (V): CA 59.356 59.356 67.131 -7.775 RESID 175 (V): H 7.327 7.327 8.087 -0.760 RESID 176 (P): C 176.351 176.351 176.447 -0.096 RESID 177 (Y): N 115.756 115.756 115.977 -0.221 RESID 177 (Y): C 175.011 175.011 175.456 -0.445 RESID 177 (Y): CA 56.756 56.756 57.238 -0.482 RESID 177 (Y): CB 37.507 37.507 39.190 -1.683 RESID 177 (Y): H 7.784 7.784 7.439 0.345 RESID 178 (V): N 111.428 111.428 116.116 -4.688 RESID 178 (V): C 173.417 173.417 175.908 -2.491 RESID 178 (V): CA 58.307 58.307 59.553 -1.246 RESID 178 (V): CB 34.602 34.602 33.827 0.775 RESID 178 (V): H 7.801 7.801 7.519 0.282 RESID 179 (E): N 118.581 118.581 120.162 -1.581 RESID 179 (E): C 175.225 175.225 175.317 -0.092 RESID 179 (E): CA 53.114 53.114 56.201 -3.087 RESID 179 (E): CB 32.712 32.712 30.548 2.164 RESID 179 (E): H 8.819 8.819 8.432 0.387 RESID 180 (K): N 124.167 124.167 121.397 2.770 RESID 180 (K): C 176.303 176.303 176.599 -0.296 RESID 180 (K): CA 57.318 57.318 56.871 0.447 RESID 180 (K): CB 31.675 31.675 32.482 -0.807 RESID 180 (K): H 8.775 8.775 7.962 0.813 RESID 181 (L): N 125.157 125.157 126.227 -1.070 RESID 181 (L): C 176.462 176.462 177.641 -1.179 RESID 181 (L): CA 54.470 54.470 56.721 -2.252 RESID 181 (L): CB 41.625 41.625 42.861 -1.236 RESID 181 (L): H 8.084 8.084 8.027 0.057 RESID 182 (V): N 123.167 123.167 119.210 3.957 RESID 182 (V): C 175.983 175.983 173.592 2.391 RESID 182 (V): CA 61.613 61.613 62.512 -0.899 RESID 182 (V): CB 32.085 32.085 30.825 1.260 RESID 182 (V): H 8.345 8.345 8.311 0.034 RESID 183 (R): N 125.775 125.775 124.079 1.696 RESID 183 (R): CA 57.801 57.801 54.879 2.922 RESID 183 (R): CB 30.091 30.091 32.956 -2.865 RESID 183 (R): H 8.530 8.530 7.725 0.805 RESID 184 (S): C 173.239 173.239 174.428 -1.189 RESID 185 (S): N 116.511 116.511 113.599 2.912 RESID 185 (S): CA 58.428 58.428 56.449 1.979 RESID 185 (S): CB 69.737 69.737 63.318 6.419 RESID 185 (S): H 7.944 7.944 7.777 0.167 RESID 190 (H): C 176.953 176.953 174.489 2.464 RESID 190 (H): CA 54.229 54.229 55.692 -1.463 RESID 190 (H): CB 35.112 35.112 28.007 7.105 RESID 191 (G): N 109.491 109.491 111.361 -1.870 RESID 191 (G): C 172.295 172.295 174.420 -2.125 RESID 191 (G): CA 45.227 45.227 45.582 -0.355 RESID 191 (G): H 8.719 8.719 7.987 0.732 RESID 192 (N): N 118.700 118.700 119.383 -0.683 RESID 192 (N): HA 4.312 4.312 4.396 -0.084 RESID 192 (N): C 176.369 176.369 175.054 1.315 RESID 192 (N): CA 57.787 57.787 55.092 2.695 RESID 192 (N): H 7.508 7.508 8.315 -0.807 RESID 193 (R): N 120.743 120.743 120.960 -0.217 RESID 193 (R): H 9.032 9.032 8.288 0.744 RESID 197 (S): HA 4.388 4.388 4.018 0.370 RESID 197 (S): C 174.133 174.133 173.378 0.755 RESID 197 (S): CA 58.128 58.128 59.390 -1.262 RESID 197 (S): CB 62.966 62.966 62.748 0.218 RESID 198 (Y): N 121.435 121.435 125.793 -4.358 RESID 198 (Y): HA 4.543 4.543 4.523 0.020 RESID 198 (Y): C 176.230 176.230 176.905 -0.675 RESID 198 (Y): CA 57.536 57.536 58.475 -0.939 RESID 198 (Y): CB 38.279 38.279 39.399 -1.120 RESID 198 (Y): H 8.071 8.071 8.354 -0.283 RESID 199 (G): N 110.039 110.039 108.700 1.339 RESID 199 (G): C 173.475 173.475 172.476 0.999 RESID 199 (G): CA 44.805 44.805 44.733 0.072 RESID 199 (G): H 8.162 8.162 8.533 -0.371 RESID 200 (I): N 121.530 121.530 123.746 -2.216 RESID 200 (I): CA 58.102 58.102 58.708 -0.606 RESID 200 (I): CB 37.760 37.760 39.314 -1.554 RESID 200 (I): H 7.851 7.851 8.252 -0.401 RESID 201 (P): C 176.485 176.485 175.699 0.786 RESID 201 (P): CA 53.893 53.893 62.638 -8.745 RESID 201 (P): CB 29.042 29.042 31.216 -2.174 RESID 202 (E): N 122.468 122.468 123.853 -1.385 RESID 202 (E): CA 62.490 62.490 53.897 8.593 RESID 202 (E): CB 31.170 31.170 31.542 -0.372 RESID 202 (E): H 8.328 8.328 8.034 0.294 RESID 203 (P): CA 62.803 62.803 64.165 -1.362 RESID 203 (P): CB 31.220 31.220 31.603 -0.383 RESID 204 (A): N 123.251 123.251 119.579 3.672 RESID 204 (A): HA 4.180 4.180 4.140 0.040 RESID 204 (A): CA 52.124 52.124 53.696 -1.572 RESID 204 (A): CB 18.892 18.892 18.440 0.452 RESID 204 (A): H 8.308 8.308 7.977 0.331 RESID 205 (H): N 117.874 117.874 116.156 1.718 RESID 205 (H): C 173.282 173.282 174.772 -1.490 RESID 205 (H): H 8.045 8.045 7.816 0.229 RESID 206 (A): N 125.519 125.519 124.073 1.446 RESID 206 (A): HA 4.204 4.204 4.088 0.116 RESID 206 (A): CA 40.196 40.196 54.093 -13.897 RESID 206 (A): CB 19.407 19.407 19.294 0.113 RESID 206 (A): H 8.061 8.061 7.523 0.538 RESID 207 (Y): N 120.381 120.381 118.672 1.709 RESID 207 (Y): HA 4.570 4.570 4.626 -0.056 RESID 207 (Y): CA 52.572 52.572 56.442 -3.870 RESID 207 (Y): CB 41.333 41.333 38.016 3.317 RESID 207 (Y): H 8.199 8.199 7.957 0.242 RESID 208 (A): HA 4.281 4.281 4.532 -0.251 RESID 208 (A): C 177.736 177.736 177.864 -0.128 RESID 208 (A): CA 52.084 52.084 52.059 0.025 RESID 208 (A): CB 18.999 18.999 19.816 -0.817 RESID 209 (Q): N 119.295 119.295 121.971 -2.676 RESID 209 (Q): CA 61.474 61.474 54.649 6.825 RESID 209 (Q): CB 32.039 32.039 28.272 3.767 RESID 209 (Q): H 8.125 8.125 8.558 -0.433 RESID 210 (P): HA 4.395 4.395 4.313 0.082 RESID 210 (P): CA 62.584 62.584 62.723 -0.139 RESID 211 (Q): HA 4.377 4.377 3.977 0.400 RESID 211 (Q): CA 55.859 55.859 57.957 -2.098 RESID 211 (Q): CB 29.577 29.577 28.740 0.837 RESID 212 (T): C 176.551 176.551 173.089 3.462 RESID 212 (T): CB 69.890 69.890 68.913 0.977 RESID 213 (T): N 108.487 108.487 121.798 -13.311 RESID 213 (T): CA 61.236 61.236 62.950 -1.714 RESID 213 (T): CB 69.091 69.091 69.068 0.023 RESID 213 (T): H 8.243 8.243 8.452 -0.209 RESID 214 (T): N 119.445 119.445 123.160 -3.715 RESID 214 (T): CA 59.425 59.425 60.734 -1.309 RESID 214 (T): CB 69.251 69.251 69.752 -0.501 RESID 214 (T): H 8.188 8.188 8.278 -0.090 RESID 215 (P): HA 4.361 4.361 4.685 -0.324 RESID 215 (P): C 175.422 175.422 175.882 -0.460 RESID 215 (P): CA 63.320 63.320 62.691 0.629 RESID 215 (P): CB 31.918 31.918 31.689 0.229 RESID 216 (L): N 121.602 121.602 125.222 -3.620 RESID 216 (L): CA 52.203 52.203 51.991 0.212 RESID 216 (L): CB 42.451 42.451 41.547 0.904 RESID 216 (L): H 7.891 7.891 8.076 -0.185 RESID 217 (P): HA 4.398 4.398 4.504 -0.106 RESID 217 (P): C 176.577 176.577 175.870 0.707 RESID 217 (P): CA 62.984 62.984 62.728 0.256 RESID 217 (P): CB 32.056 32.056 30.540 1.516 RESID 218 (A): N 124.087 124.087 128.065 -3.978 RESID 218 (A): HA 4.309 4.309 4.470 -0.161 RESID 218 (A): C 177.844 177.844 177.246 0.598 RESID 218 (A): CA 52.379 52.379 51.538 0.841 RESID 218 (A): CB 19.133 19.133 19.736 -0.603 RESID 218 (A): H 8.261 8.261 7.969 0.292 RESID 219 (V): N 118.942 118.942 121.667 -2.725 RESID 219 (V): HA 4.142 4.142 4.017 0.125 RESID 219 (V): CA 62.102 62.102 63.277 -1.175 RESID 219 (V): CB 32.923 32.923 31.843 1.080 RESID 219 (V): H 8.049 8.049 8.516 -0.467 RESID 220 (S): N 119.207 119.207 125.048 -5.841 RESID 220 (S): HA 4.436 4.436 4.841 -0.405 RESID 220 (S): CA 57.813 57.813 57.537 0.276 RESID 220 (S): CB 63.375 63.375 65.506 -2.131 RESID 220 (S): H 8.275 8.275 8.658 -0.383 RESID 221 (G): N 110.973 110.973 109.716 1.257 RESID 221 (G): C 173.962 173.962 173.643 0.319 RESID 221 (G): CA 45.286 45.286 44.785 0.501 RESID 221 (G): H 8.374 8.374 8.407 -0.033 RESID 222 (S): N 115.516 115.516 117.571 -2.055 RESID 222 (S): HA 4.763 4.763 4.999 -0.236 RESID 222 (S): CA 56.407 56.407 55.746 0.661 RESID 222 (S): CB 63.993 63.993 65.017 -1.024 RESID 222 (S): H 8.155 8.155 8.392 -0.237 RESID 223 (P): HA 4.417 4.417 4.491 -0.074 RESID 223 (P): CA 63.805 63.805 62.920 0.885 RESID 223 (P): CB 32.090 32.090 31.800 0.290 RESID 224 (G): N 109.149 109.149 112.532 -3.383 RESID 224 (G): C 173.813 173.813 173.588 0.225 RESID 224 (G): CA 44.512 44.512 44.773 -0.261 RESID 224 (G): H 8.376 8.376 8.592 -0.216 RESID 225 (A): N 123.599 123.599 128.339 -4.740 RESID 225 (A): C 177.341 177.341 176.433 0.908 RESID 225 (A): CA 51.878 51.878 51.740 0.138 RESID 225 (A): CB 19.169 19.169 20.126 -0.957 RESID 225 (A): H 7.959 7.959 7.697 0.262 RESID 226 (A): N 123.218 123.218 127.719 -4.501 RESID 226 (A): HA 4.350 4.350 4.414 -0.064 RESID 226 (A): C 177.520 177.520 177.171 0.349 RESID 226 (A): CA 52.535 52.535 51.924 0.611 RESID 226 (A): CB 19.171 19.171 18.706 0.466 RESID 226 (A): H 8.169 8.169 8.445 -0.276 RESID 227 (I): N 120.086 120.086 122.680 -2.594 RESID 227 (I): HA 4.201 4.201 4.147 0.054 RESID 227 (I): C 174.814 174.814 176.304 -1.490 RESID 227 (I): CA 60.929 60.929 60.621 0.308 RESID 227 (I): CB 38.872 38.872 36.742 2.131 RESID 227 (I): H 8.037 8.037 8.526 -0.489 RESID 228 (T): N 117.224 117.224 116.110 1.114 RESID 228 (T): HA 4.203 4.203 4.367 -0.164 RESID 228 (T): CA 57.108 57.108 60.922 -3.813 RESID 228 (T): CB 69.945 69.945 68.902 1.043 RESID 228 (T): H 7.775 7.775 7.616 0.159 RESID 229 (P): HA 4.750 4.750 4.309 0.441 RESID 229 (P): CA 62.480 62.480 62.923 -0.443 RESID 229 (P): CB 33.995 33.995 31.853 2.142 RESID 230 (L): N 123.629 123.629 119.098 4.531 RESID 230 (L): CA 53.076 53.076 54.135 -1.059 RESID 230 (L): CB 40.608 40.608 41.297 -0.689 RESID 230 (L): H 8.453 8.453 7.656 0.797 RESID 231 (P): HA 4.412 4.412 4.682 -0.270 RESID 231 (P): C 176.571 176.571 176.540 0.031 RESID 231 (P): CA 63.225 63.225 62.042 1.183 RESID 231 (P): CB 31.191 31.191 32.675 -1.484 RESID 232 (S): N 115.169 115.169 116.509 -1.340 RESID 232 (S): HA 4.450 4.450 4.292 0.158 RESID 232 (S): CA 58.604 58.604 59.899 -1.295 RESID 232 (S): CB 63.962 63.962 62.844 1.118 RESID 232 (S): H 8.280 8.280 8.489 -0.209 RESID 233 (T): N 115.155 115.155 117.276 -2.121 RESID 233 (T): HA 4.351 4.351 4.401 -0.050 RESID 233 (T): C 177.237 177.237 174.582 2.655 RESID 233 (T): CA 61.939 61.939 61.640 0.299 RESID 233 (T): CB 68.986 68.986 69.863 -0.877 RESID 233 (T): H 8.096 8.096 8.363 -0.267 RESID 234 (Q): N 122.040 122.040 118.153 3.887 RESID 234 (Q): HA 4.681 4.681 3.975 0.706 RESID 234 (Q): C 176.177 176.177 174.959 1.218 RESID 234 (Q): CA 55.861 55.861 56.417 -0.556 RESID 234 (Q): CB 28.583 28.583 27.073 1.510 RESID 234 (Q): H 8.256 8.256 8.533 -0.277 RESID 235 (N): N 119.506 119.506 117.884 1.622 RESID 235 (N): HA 4.775 4.775 4.800 -0.025 RESID 235 (N): C 174.974 174.974 175.395 -0.421 RESID 235 (N): CA 53.191 53.191 53.608 -0.417 RESID 235 (N): CB 38.511 38.511 39.066 -0.555 RESID 235 (N): H 8.346 8.346 7.537 0.809 RESID 236 (G): N 109.378 109.378 109.654 -0.276 RESID 236 (G): CA 44.023 44.023 44.677 -0.654 RESID 236 (G): H 7.939 7.939 8.455 -0.516 RESID 237 (P): HA 4.336 4.336 4.316 0.020 RESID 237 (P): C 175.942 175.942 175.574 0.368 RESID 237 (P): CA 62.797 62.797 62.310 0.487 RESID 237 (P): CB 27.421 27.421 32.322 -4.901 RESID 238 (V): N 120.535 120.535 119.657 0.878 RESID 238 (V): HA 4.195 4.195 4.153 0.042 RESID 238 (V): C 173.775 173.775 174.520 -0.745 RESID 238 (V): CA 61.173 61.173 61.639 -0.466 RESID 238 (V): CB 38.328 38.328 32.165 6.163 RESID 238 (V): H 7.986 7.986 7.835 0.151 RESID 239 (F): N 123.522 123.522 125.813 -2.291 RESID 239 (F): HA 5.539 5.539 5.361 0.178 RESID 239 (F): C 174.207 174.207 174.386 -0.179 RESID 239 (F): CA 56.993 56.993 56.103 0.890 RESID 239 (F): CB 41.743 41.743 41.962 -0.219 RESID 239 (F): H 8.927 8.927 8.638 0.289 RESID 240 (A): N 120.871 120.871 124.670 -3.799 RESID 240 (A): HA 5.352 5.352 5.610 -0.258 RESID 240 (A): C 174.639 174.639 175.439 -0.800 RESID 240 (A): CA 49.736 49.736 50.533 -0.798 RESID 240 (A): CB 23.480 23.480 23.062 0.418 RESID 240 (A): H 9.398 9.398 8.899 0.499 RESID 241 (K): N 121.227 121.227 123.471 -2.244 RESID 241 (K): HA 5.373 5.373 5.255 0.118 RESID 241 (K): C 176.772 176.772 175.759 1.013 RESID 241 (K): CA 53.128 53.128 54.515 -1.387 RESID 241 (K): CB 34.850 34.850 35.121 -0.271 RESID 241 (K): H 8.947 8.947 8.299 0.648 RESID 242 (A): N 126.833 126.833 130.534 -3.701 RESID 242 (A): HA 4.764 4.764 4.569 0.195 RESID 242 (A): C 178.506 178.506 177.063 1.443 RESID 242 (A): CA 52.788 52.788 51.499 1.289 RESID 242 (A): CB 19.084 19.084 18.954 0.130 RESID 242 (A): H 9.373 9.373 8.927 0.446 RESID 243 (I): N 118.731 118.731 118.462 0.269 RESID 243 (I): HA 4.454 4.454 4.239 0.215 RESID 243 (I): C 174.773 174.773 175.615 -0.842 RESID 243 (I): CA 60.613 60.613 62.261 -1.648 RESID 243 (I): CB 39.232 39.232 38.579 0.653 RESID 243 (I): H 8.933 8.933 8.295 0.638 RESID 244 (Q): N 121.616 121.616 119.746 1.870 RESID 244 (Q): HA 4.283 4.283 4.511 -0.228 RESID 244 (Q): C 172.815 172.815 174.655 -1.840 RESID 244 (Q): CA 54.750 54.750 54.414 0.336 RESID 244 (Q): CB 31.469 31.469 32.385 -0.916 RESID 244 (Q): H 7.438 7.438 7.705 -0.267 RESID 245 (K): N 124.215 124.215 122.913 1.302 RESID 245 (K): HA 3.962 3.962 4.165 -0.203 RESID 245 (K): C 175.679 175.679 176.516 -0.837 RESID 245 (K): CA 56.413 56.413 56.676 -0.263 RESID 245 (K): CB 32.847 32.847 32.241 0.606 RESID 245 (K): H 8.318 8.318 8.494 -0.176 RESID 246 (R): N 127.327 127.327 125.595 1.732 RESID 246 (R): HA 4.221 4.221 4.765 -0.544 RESID 246 (R): CA 56.279 56.279 54.474 1.805 RESID 246 (R): CB 32.987 32.987 31.586 1.401 RESID 246 (R): H 9.248 9.248 8.657 0.591 RESID 249 (C): HA 4.260 4.260 4.449 -0.189 RESID 249 (C): CA 55.886 55.886 57.327 -1.441 RESID 249 (C): CB 34.146 34.146 29.924 4.222 RESID 250 (A): HA 3.926 3.926 4.184 -0.258 RESID 250 (A): CA 54.344 54.344 54.011 0.333 RESID 250 (A): CB 18.342 18.342 18.780 -0.438 RESID 251 (Y): N 110.618 110.618 113.337 -2.719 RESID 251 (Y): HA 4.489 4.489 4.757 -0.268 RESID 251 (Y): C 175.286 175.286 174.519 0.767 RESID 251 (Y): CA 56.137 56.137 53.916 2.221 RESID 251 (Y): CB 37.203 37.203 37.304 -0.101 RESID 251 (Y): H 7.037 7.037 6.973 0.064 RESID 252 (D): N 121.835 121.835 121.192 0.643 RESID 252 (D): HA 4.763 4.763 4.638 0.125 RESID 252 (D): CA 52.351 52.351 54.605 -2.255 RESID 252 (D): CB 39.995 39.995 41.465 -1.470 RESID 252 (D): H 7.339 7.339 7.443 -0.104 RESID 253 (K): N 123.177 123.177 124.113 -0.936 RESID 253 (K): HA 4.270 4.270 4.579 -0.309 RESID 253 (K): C 177.724 177.724 176.098 1.626 RESID 253 (K): CA 57.036 57.036 55.734 1.302 RESID 253 (K): H 8.396 8.396 8.683 -0.287 RESID 254 (T): N 108.317 108.317 110.697 -2.380 RESID 254 (T): HA 4.517 4.517 4.507 0.010 RESID 254 (T): C 174.012 174.012 172.799 1.213 RESID 254 (T): CA 61.036 61.036 61.844 -0.808 RESID 254 (T): CB 69.307 69.307 70.102 -0.795 RESID 254 (T): H 8.217 8.217 7.857 0.360 RESID 255 (A): N 124.762 124.762 124.757 0.005 RESID 255 (A): HA 4.524 4.524 5.317 -0.793 RESID 255 (A): C 176.630 176.630 175.794 0.836 RESID 255 (A): CA 51.352 51.352 50.036 1.316 RESID 255 (A): CB 20.135 20.135 20.074 0.061 RESID 255 (A): H 7.096 7.096 9.471 -2.375 RESID 256 (L): N 124.379 124.379 124.423 -0.044 RESID 256 (L): HA 4.328 4.328 4.195 0.133 RESID 256 (L): C 176.007 176.007 175.901 0.106 RESID 256 (L): CA 53.502 53.502 54.564 -1.062 RESID 256 (L): CB 44.665 44.665 43.515 1.150 RESID 256 (L): H 8.889 8.889 8.590 0.299 RESID 257 (A): N 129.619 129.619 127.280 2.339 RESID 257 (A): HA 4.445 4.445 4.897 -0.452 RESID 257 (A): C 176.813 176.813 176.449 0.364 RESID 257 (A): CA 51.179 51.179 51.048 0.131 RESID 257 (A): CB 18.973 18.973 20.104 -1.131 RESID 257 (A): H 8.529 8.529 8.204 0.325 RESID 258 (L): N 119.300 119.300 124.291 -4.991 RESID 258 (L): HA 4.782 4.782 4.771 0.011 RESID 258 (L): CA 53.259 53.259 53.481 -0.222 RESID 258 (L): CB 45.972 45.972 46.549 -0.577 RESID 258 (L): H 8.505 8.505 8.805 -0.300 RESID 259 (E): N 123.919 123.919 117.319 6.600 RESID 259 (E): HA 4.516 4.516 4.580 -0.064 RESID 259 (E): C 175.795 175.795 174.594 1.201 RESID 259 (E): CA 52.896 52.896 54.843 -1.947 RESID 259 (E): H 8.943 8.943 8.242 0.701 RESID 260 (V): N 122.122 122.122 121.188 0.934 RESID 260 (V): HA 2.923 2.923 4.426 -1.503 RESID 260 (V): C 177.964 177.964 177.554 0.410 RESID 260 (V): CA 65.417 65.417 64.088 1.329 RESID 260 (V): CB 30.668 30.668 31.674 -1.006 RESID 260 (V): H 8.956 8.956 8.425 0.531 RESID 261 (G): N 116.009 116.009 116.399 -0.390 RESID 261 (G): C 176.288 176.288 173.619 2.669 RESID 261 (G): CA 44.210 44.210 44.685 -0.475 RESID 261 (G): H 8.799 8.799 8.686 0.113 RESID 262 (D): N 121.945 121.945 120.718 1.227 RESID 262 (D): HA 4.423 4.423 4.940 -0.517 RESID 262 (D): C 175.381 175.381 175.015 0.366 RESID 262 (D): CA 55.243 55.243 52.322 2.921 RESID 262 (D): CB 41.819 41.819 42.791 -0.972 RESID 262 (D): H 8.180 8.180 7.687 0.493 RESID 263 (I): N 121.452 121.452 123.300 -1.848 RESID 263 (I): HA 4.707 4.707 4.819 -0.112 RESID 263 (I): C 174.996 174.996 176.004 -1.008 RESID 263 (I): CA 59.289 59.289 59.099 0.190 RESID 263 (I): CB 36.987 36.987 38.340 -1.353 RESID 263 (I): H 8.460 8.460 8.548 -0.088 RESID 264 (V): N 128.756 128.756 128.920 -0.164 RESID 264 (V): HA 4.309 4.309 4.069 0.240 RESID 264 (V): C 175.486 175.486 175.067 0.419 RESID 264 (V): CA 59.091 59.091 61.859 -2.768 RESID 264 (V): CB 34.541 34.541 32.206 2.335 RESID 264 (V): H 9.479 9.479 9.309 0.170 RESID 265 (K): N 128.101 128.101 130.186 -2.085 RESID 265 (K): HA 4.342 4.342 4.289 0.053 RESID 265 (K): C 175.531 175.531 174.653 0.878 RESID 265 (K): CA 55.620 55.620 56.126 -0.506 RESID 265 (K): CB 33.149 33.149 32.530 0.619 RESID 265 (K): H 8.715 8.715 8.757 -0.042 RESID 266 (V): N 129.537 129.537 128.357 1.180 RESID 266 (V): HA 4.333 4.333 4.730 -0.397 RESID 266 (V): C 176.166 176.166 174.760 1.406 RESID 266 (V): CA 63.339 63.339 60.101 3.238 RESID 266 (V): CB 30.712 30.712 34.657 -3.945 RESID 266 (V): H 9.073 9.073 8.229 0.844 RESID 267 (T): N 120.020 120.020 122.563 -2.543 RESID 267 (T): HA 4.189 4.189 4.319 -0.130 RESID 267 (T): C 176.054 176.054 175.391 0.663 RESID 267 (T): CA 62.204 62.204 63.483 -1.280 RESID 267 (T): CB 68.200 68.200 69.435 -1.235 RESID 267 (T): H 9.130 9.130 8.428 0.702 RESID 268 (R): N 120.839 120.839 123.410 -2.571 RESID 268 (R): HA 4.236 4.236 4.613 -0.377 RESID 268 (R): CA 56.321 56.321 54.920 1.401 RESID 268 (R): CB 33.049 33.049 30.814 2.235 RESID 268 (R): H 7.631 7.631 7.581 0.050 RESID 269 (M): N 125.443 125.443 122.020 3.423 RESID 269 (M): C 174.392 174.392 173.994 0.398 RESID 269 (M): H 8.532 8.532 8.356 0.176 RESID 270 (N): N 119.125 119.125 121.683 -2.558 RESID 270 (N): HA 4.546 4.546 4.810 -0.264 RESID 270 (N): C 172.133 172.133 176.793 -4.660 RESID 270 (N): CA 53.639 53.639 52.395 1.244 RESID 270 (N): CB 39.845 39.845 39.605 0.240 RESID 270 (N): H 6.631 6.631 8.489 -1.858 RESID 271 (I): N 122.532 122.532 116.746 5.786 RESID 271 (I): HA 4.417 4.417 4.206 0.211 RESID 271 (I): CA 63.348 63.348 62.904 0.444 RESID 271 (I): CB 38.198 38.198 36.756 1.442 RESID 271 (I): H 8.565 8.565 8.388 0.177 RESID 272 (N): HA 4.527 4.527 4.726 -0.200 RESID 272 (N): C 176.259 176.259 176.259 0.000 RESID 272 (N): CA 53.225 53.225 53.048 0.177 RESID 272 (N): CB 37.565 37.565 39.113 -1.548 RESID 273 (G): N 107.043 107.043 108.544 -1.501 RESID 273 (G): C 173.216 173.216 172.473 0.743 RESID 273 (G): CA 45.299 45.299 45.083 0.216 RESID 273 (G): H 8.086 8.086 7.759 0.327 RESID 274 (Q): N 120.624 120.624 121.508 -0.884 RESID 274 (Q): HA 4.551 4.551 4.298 0.253 RESID 274 (Q): C 175.039 175.039 175.777 -0.738 RESID 274 (Q): CA 54.556 54.556 55.149 -0.593 RESID 274 (Q): CB 33.698 33.698 28.579 5.119 RESID 274 (Q): H 8.045 8.045 7.954 0.091 RESID 275 (W): N 125.596 125.596 125.332 0.264 RESID 275 (W): HA 4.588 4.588 4.569 0.019 RESID 275 (W): C 172.832 172.832 175.860 -3.028 RESID 275 (W): CA 55.296 55.296 53.807 1.489 RESID 275 (W): CB 31.393 31.393 29.851 1.542 RESID 275 (W): H 8.484 8.484 7.835 0.649 RESID 276 (E): N 119.012 119.012 120.143 -1.131 RESID 276 (E): HA 5.190 5.190 5.036 0.154 RESID 276 (E): C 176.553 176.553 176.201 0.352 RESID 276 (E): CA 54.288 54.288 55.815 -1.527 RESID 276 (E): CB 32.851 32.851 31.088 1.763 RESID 276 (E): H 8.643 8.643 8.981 -0.338 RESID 277 (G): N 111.364 111.364 111.231 0.133 RESID 277 (G): C 170.707 170.707 172.218 -1.511 RESID 277 (G): CA 46.723 46.723 44.648 2.075 RESID 277 (G): H 9.072 9.072 8.689 0.383 RESID 278 (E): N 117.733 117.733 123.364 -5.631 RESID 278 (E): HA 5.748 5.748 4.749 0.999 RESID 278 (E): C 176.051 176.051 175.051 1.000 RESID 278 (E): CA 53.620 53.620 55.143 -1.523 RESID 278 (E): CB 33.742 33.742 30.675 3.067 RESID 278 (E): H 8.810 8.810 8.035 0.775 RESID 279 (V): N 123.834 123.834 123.404 0.430 RESID 279 (V): HA 4.404 4.404 4.264 0.140 RESID 279 (V): C 175.289 175.289 176.656 -1.367 RESID 279 (V): CA 61.166 61.166 61.143 0.023 RESID 279 (V): CB 34.123 34.123 32.703 1.420 RESID 279 (V): H 8.887 8.887 7.932 0.955 RESID 280 (N): N 126.025 126.025 120.509 5.516 RESID 280 (N): HA 4.435 4.435 4.679 -0.244 RESID 280 (N): C 175.205 175.205 175.904 -0.699 RESID 280 (N): CA 45.615 45.615 53.784 -8.169 RESID 280 (N): CB 37.386 37.386 37.133 0.253 RESID 280 (N): H 9.322 9.322 8.456 0.866 RESID 281 (G): N 104.588 104.588 109.594 -5.006 RESID 281 (G): C 173.944 173.944 173.443 0.501 RESID 281 (G): CA 45.224 45.224 45.758 -0.534 RESID 281 (G): H 8.768 8.768 8.392 0.376 RESID 282 (R): N 122.567 122.567 120.472 2.095 RESID 282 (R): HA 4.559 4.559 4.611 -0.052 RESID 282 (R): C 174.350 174.350 173.944 0.406 RESID 282 (R): CA 54.933 54.933 55.360 -0.427 RESID 282 (R): CB 31.765 31.765 32.487 -0.722 RESID 282 (R): H 8.149 8.149 7.928 0.221 RESID 283 (K): N 121.565 121.565 125.970 -4.405 RESID 283 (K): HA 5.584 5.584 5.402 0.182 RESID 283 (K): CA 54.143 54.143 54.800 -0.657 RESID 283 (K): CB 36.040 36.040 35.026 1.014 RESID 283 (K): H 8.424 8.424 8.482 -0.058 RESID 284 (G): C 173.006 173.006 172.184 0.822 RESID 284 (G): CA 45.886 45.886 45.523 0.363 RESID 285 (L): N 119.673 119.673 121.009 -1.336 RESID 285 (L): HA 5.718 5.718 5.686 0.032 RESID 285 (L): C 178.657 178.657 176.293 2.364 RESID 285 (L): CA 53.656 53.656 53.958 -0.302 RESID 285 (L): CB 44.813 44.813 43.768 1.045 RESID 285 (L): H 8.734 8.734 8.452 0.282 RESID 286 (F): N 118.785 118.785 117.637 1.148 RESID 286 (F): HA 4.521 4.521 5.056 -0.535 RESID 286 (F): CA 57.592 57.592 54.701 2.891 RESID 286 (F): CB 40.669 40.669 39.922 0.747 RESID 286 (F): H 9.120 9.120 8.424 0.696 RESID 287 (P): HA 4.385 4.385 4.681 -0.296 RESID 287 (P): CA 62.814 62.814 62.945 -0.131 RESID 287 (P): CB 32.133 32.133 29.597 2.536 RESID 288 (F): C 174.837 174.837 176.065 -1.228 RESID 288 (F): CA 59.020 59.020 59.528 -0.508 RESID 288 (F): CB 34.987 34.987 36.578 -1.591 RESID 289 (T): N 107.865 107.865 110.579 -2.714 RESID 289 (T): HA 3.589 3.589 3.788 -0.199 RESID 289 (T): C 176.125 176.125 174.057 2.068 RESID 289 (T): CA 62.243 62.243 64.722 -2.479 RESID 289 (T): CB 69.365 69.365 68.584 0.781 RESID 289 (T): H 6.453 6.453 8.402 -1.949 RESID 290 (H): N 119.462 119.462 114.071 5.391 RESID 290 (H): HA 4.196 4.196 4.197 -0.001 RESID 290 (H): C 175.165 175.165 174.143 1.022 RESID 290 (H): CA 57.635 57.635 56.752 0.883 RESID 290 (H): CB 29.840 29.840 27.908 1.932 RESID 290 (H): H 7.835 7.835 7.872 -0.037 RESID 291 (V): N 110.050 110.050 114.022 -3.972 RESID 291 (V): HA 5.445 5.445 4.759 0.686 RESID 291 (V): C 173.386 173.386 175.306 -1.920 RESID 291 (V): CA 57.794 57.794 60.409 -2.615 RESID 291 (V): CB 35.784 35.784 33.225 2.559 RESID 291 (V): H 7.562 7.562 8.012 -0.450 RESID 292 (K): N 119.445 119.445 121.113 -1.668 RESID 292 (K): HA 4.857 4.857 4.751 0.106 RESID 292 (K): C 176.512 176.512 175.463 1.049 RESID 292 (K): CA 54.647 54.647 54.582 0.065 RESID 292 (K): CB 35.665 35.665 35.004 0.661 RESID 292 (K): H 8.753 8.753 8.034 0.719 RESID 293 (I): N 128.707 128.707 126.538 2.169 RESID 293 (I): HA 4.509 4.509 4.431 0.078 RESID 293 (I): C 175.666 175.666 176.364 -0.698 RESID 293 (I): CA 62.563 62.563 61.311 1.252 RESID 293 (I): CB 38.076 38.076 36.660 1.416 RESID 293 (I): H 9.107 9.107 8.900 0.207 RESID 294 (F): N 126.638 126.638 125.755 0.883 RESID 294 (F): HA 4.898 4.898 4.963 -0.065 RESID 294 (F): C 175.838 175.838 172.763 3.075 RESID 294 (F): CA 56.335 56.335 56.138 0.197 RESID 294 (F): CB 41.196 41.196 41.125 0.071 RESID 294 (F): H 8.716 8.716 8.612 0.104 RESID 295 (D): N 122.961 122.961 119.976 2.985 RESID 295 (D): HA 5.003 5.003 4.831 0.172 RESID 295 (D): CA 50.602 50.602 51.067 -0.465 RESID 295 (D): CB 40.754 40.754 43.772 -3.018 RESID 295 (D): H 8.418 8.418 8.645 -0.227 RESID 296 (P): HA 4.524 4.524 4.691 -0.167 RESID 296 (P): C 176.807 176.807 176.493 0.314 RESID 296 (P): CA 62.987 62.987 63.470 -0.483 RESID 296 (P): CB 32.033 32.033 31.617 0.416 RESID 297 (Q): N 120.729 120.729 118.407 2.322 RESID 297 (Q): HA 4.274 4.274 4.134 0.140 RESID 297 (Q): CA 56.427 56.427 56.298 0.129 RESID 297 (Q): CB 28.819 28.819 29.549 -0.730 RESID 297 (Q): H 8.551 8.551 8.200 0.351 RESID 299 (P): C 176.936 176.936 177.853 -0.917 RESID 299 (P): CA 63.406 63.406 64.388 -0.982 RESID 299 (P): CB 31.421 31.421 32.061 -0.640 RESID 300 (D): N 119.609 119.609 120.923 -1.314 RESID 300 (D): C 176.344 176.344 177.068 -0.724 RESID 300 (D): CA 54.178 54.178 57.108 -2.930 RESID 300 (D): CB 40.661 40.661 40.814 -0.153 RESID 300 (D): H 8.239 8.239 8.147 0.092 RESID 301 (E): N 120.462 120.462 116.981 3.481 RESID 301 (E): CA 56.188 56.188 55.231 0.957 RESID 301 (E): CB 29.507 29.507 28.968 0.539 RESID 301 (E): H 8.084 8.084 8.631 -0.547 N HA C CA CB H RESID 3 (S): ----- 0.011 -0.798 -0.946 0.573 ----- RESID 4 (A): 1.481 -0.285 ----- 0.954 0.281 0.426 RESID 5 (R): -3.964 0.143 -1.155 -0.034 -1.326 0.451 RESID 6 (F): -3.520 0.766 -3.746 -2.777 2.716 -0.462 RESID 7 (D): 2.333 0.359 ----- -2.197 -0.549 0.078 RESID 8 (S): ----- -0.294 1.299 2.977 -0.112 ----- RESID 9 (S): 1.686 -0.275 2.555 0.121 -1.880 -0.773 RESID 10 (D): -0.960 -0.019 -2.701 -1.274 -2.291 -1.922 RESID 11 (R): -0.244 -1.290 -0.710 -0.006 13.456 -0.645 RESID 12 (S): -0.165 0.328 1.368 1.555 0.006 -0.148 RESID 13 (A): -0.202 -0.290 0.538 -0.017 -0.335 -0.227 RESID 14 (W): -4.469 0.082 -0.280 -0.118 1.580 -0.686 RESID 15 (Y): -1.636 0.518 0.690 -1.165 -1.172 1.159 RESID 16 (M): -2.392 0.096 ----- 0.251 7.397 0.315 RESID 17 (G): ----- ----- ----- 0.574 ----- ----- RESID 18 (P): ----- 0.203 0.756 0.051 -1.700 ----- RESID 19 (V): 1.806 -0.109 0.897 1.039 -0.683 -0.007 RESID 20 (S): 13.203 0.216 ----- -0.478 2.790 0.603 RESID 21 (R): 1.621 -0.413 -0.417 -0.008 0.323 0.514 RESID 22 (Q): -2.304 -0.016 ----- -0.510 1.238 -0.227 RESID 23 (E): 2.282 -0.070 0.465 0.355 2.781 0.354 RESID 24 (A): -0.006 -0.177 -0.899 -0.116 -0.449 0.320 RESID 25 (Q): -1.176 -0.141 -1.505 1.029 0.935 0.236 RESID 26 (T): 1.471 -0.339 0.437 2.392 0.379 0.537 RESID 27 (R): 0.268 -0.236 0.571 0.603 -0.546 0.405 RESID 28 (L): -2.586 -0.168 1.401 1.483 1.696 0.242 RESID 29 (Q): -0.168 -0.268 0.823 1.247 0.585 0.762 RESID 30 (G): 1.756 ----- 0.452 -0.612 ----- 0.232 RESID 31 (Q): -1.597 0.520 0.698 -4.343 2.274 -0.468 RESID 32 (R): 5.086 -0.476 0.517 1.370 -1.735 0.680 RESID 33 (H): 5.943 0.366 0.709 -0.816 -0.356 0.184 RESID 34 (G): 4.533 ----- 3.587 0.422 ----- 0.747 RESID 35 (M): 6.133 -0.026 -0.319 1.347 -3.285 1.104 RESID 36 (F): 5.278 0.189 -0.646 0.549 2.305 0.371 RESID 37 (L): -2.025 -0.590 -0.919 0.976 -0.549 0.033 RESID 38 (V): -2.584 0.774 -2.092 -0.829 1.147 0.386 RESID 39 (R): -3.203 0.433 0.752 -0.932 2.537 1.151 RESID 40 (D): 2.737 -0.247 0.350 0.291 -1.735 -0.107 RESID 41 (S): -5.660 0.072 ----- -1.345 0.271 -0.426 RESID 42 (S): 2.652 -0.070 ----- 0.598 0.614 1.875 RESID 43 (T): ----- -0.292 ----- 1.780 -0.243 ----- RESID 44 (C): ----- 0.162 ----- -4.368 11.140 ----- RESID 45 (P): ----- -0.037 0.842 -0.449 -0.059 ----- RESID 46 (G): 1.840 ----- 0.896 0.394 ----- 0.202 RESID 47 (D): -1.041 0.605 1.492 -1.070 -0.645 0.374 RESID 48 (Y): 3.192 0.302 -1.514 0.102 0.523 -0.186 RESID 49 (V): -0.575 0.174 -0.361 -0.626 1.581 0.892 RESID 50 (L): -1.924 -0.028 -0.381 -0.461 1.695 0.184 RESID 51 (S): 2.151 0.737 -0.106 1.498 0.877 -0.149 RESID 52 (V): -3.462 0.357 -0.317 -0.933 1.788 0.082 RESID 53 (S): -1.977 0.283 1.350 -0.500 -0.686 -0.372 RESID 54 (E): 3.333 -0.283 0.362 1.563 -0.473 0.677 RESID 55 (N): 6.994 -0.032 -0.508 0.541 -0.536 0.376 RESID 56 (S): 2.844 0.199 0.714 0.532 0.085 2.143 RESID 57 (R): 3.754 0.670 1.152 -1.189 1.158 -0.029 RESID 58 (V): -1.162 0.482 -0.762 -0.617 3.217 -0.012 RESID 59 (S): 0.999 0.194 -1.067 -1.598 2.898 1.094 RESID 60 (H): -4.163 0.120 0.058 -0.622 2.294 -0.189 RESID 61 (Y): 0.184 -0.085 ----- 1.013 0.723 -0.064 RESID 62 (I): ----- -0.042 -0.767 0.100 -0.660 ----- RESID 63 (I): -0.096 -0.016 1.062 -0.265 0.336 0.252 RESID 64 (N): -3.563 -0.685 0.603 0.638 1.061 0.564 RESID 65 (S): 3.402 -0.109 -0.191 0.286 -0.353 0.430 RESID 66 (L): -1.777 0.206 ----- -0.404 0.371 -0.232 RESID 68 (N): ----- -0.283 -0.349 0.666 -1.395 ----- RESID 69 (R): -5.285 0.126 ----- 0.406 -1.450 0.156 RESID 70 (R): 0.188 0.004 0.970 1.885 -2.229 -0.697 RESID 71 (F): -0.646 -0.182 -0.355 0.981 0.645 0.375 RESID 72 (K): -2.242 0.536 -1.094 -0.499 1.919 0.475 RESID 73 (I): -4.811 -0.229 -0.206 -0.653 1.754 -0.254 RESID 74 (G): -0.675 ----- -0.499 1.579 ----- 0.548 RESID 75 (D): 7.000 0.486 0.671 -2.515 0.801 -0.135 RESID 76 (Q): -0.715 ----- -1.301 -0.255 2.413 0.525 RESID 77 (E): -2.777 ----- 0.820 -0.619 2.209 -0.464 RESID 78 (F): -4.373 -0.040 -0.778 0.642 4.622 0.862 RESID 79 (D): 0.882 -0.176 -0.820 1.294 -0.223 0.423 RESID 80 (H): -3.040 -0.003 -0.144 -0.499 1.063 0.106 RESID 81 (L): -0.014 -0.223 ----- -1.145 -0.428 -0.222 RESID 82 (P): ----- -0.036 -1.141 2.256 0.158 ----- RESID 83 (A): 4.641 -0.010 1.141 1.011 0.224 1.158 RESID 84 (L): 5.677 -1.011 -0.390 1.209 1.762 -0.214 RESID 85 (L): -0.446 -0.295 0.425 0.163 0.071 0.407 RESID 86 (E): -1.611 -0.452 1.316 0.872 -0.072 0.985 RESID 87 (F): -0.651 -0.038 2.447 1.674 0.877 0.320 RESID 88 (Y): 0.070 0.664 -1.988 2.983 -0.142 -0.511 RESID 89 (K): -1.068 0.426 1.672 0.817 1.776 0.049 RESID 90 (I): 1.138 -0.063 -1.333 -0.334 1.238 -0.464 RESID 91 (H): -1.746 0.111 -2.221 -2.979 -1.659 -0.049 RESID 92 (Y): 2.444 -0.156 2.059 0.232 3.581 0.691 RESID 93 (L): 1.068 -0.109 -2.879 -0.407 -3.240 -0.011 RESID 94 (D): 3.097 0.438 -0.856 -0.636 1.027 -0.044 RESID 95 (T): -2.710 -0.235 1.582 -1.537 1.711 0.831 RESID 96 (T): 1.573 0.342 -0.230 0.542 0.971 0.370 RESID 97 (T): 1.058 0.607 0.796 0.685 0.078 -0.951 RESID 98 (L): -5.652 -0.213 1.080 4.907 0.961 0.867 RESID 99 (I): -0.017 0.291 -1.592 -0.740 1.974 0.823 RESID 100 (E): 1.058 ----- ----- -0.902 0.233 -0.458 RESID 101 (P): ----- 1.546 -0.299 -8.260 -0.194 ----- RESID 102 (A): 1.279 0.195 ----- 0.025 -0.258 0.217 RESID 103 (P): ----- 0.158 ----- -0.202 0.135 ----- RESID 104 (R): ----- -0.132 ----- -1.343 ----- ----- RESID 106 (P): ----- ----- -1.528 -4.157 1.642 ----- RESID 107 (S): 3.289 ----- ----- 4.183 0.641 0.496 RESID 109 (P): ----- ----- 0.280 -1.948 -1.090 ----- RESID 110 (M): 7.408 ----- 1.510 0.301 -1.094 0.810 RESID 111 (G): 1.135 ----- 2.637 -0.340 ----- -0.304 RESID 112 (S): -5.295 ----- ----- -2.689 -0.084 0.022 RESID 113 (V): ----- ----- -0.189 ----- ----- ----- RESID 114 (S): -4.270 ----- -0.807 -2.535 0.473 -0.430 RESID 115 (A): 2.102 ----- ----- -0.490 -0.527 0.304 RESID 119 (P): ----- ----- 0.168 ----- ----- ----- RESID 120 (T): 3.318 ----- 1.342 -1.220 -0.444 0.172 RESID 121 (A): 2.957 ----- ----- 0.380 -1.342 0.625 RESID 122 (E): ----- ----- 1.202 ----- ----- ----- RESID 123 (D): 2.524 ----- 0.166 -0.940 -0.266 0.165 RESID 124 (N): 0.243 ----- 0.183 0.042 -1.176 0.239 RESID 125 (L): 1.240 ----- 0.069 -1.137 1.773 -1.000 RESID 126 (E): 3.639 ----- 0.029 -2.122 -0.448 0.269 RESID 127 (Y): 2.904 ----- 2.360 -0.594 1.139 0.140 RESID 128 (V): -10.978 ----- -1.322 -2.771 -0.418 0.219 RESID 129 (R): -3.954 ----- 1.367 -1.788 -0.206 0.734 RESID 130 (T): 4.686 ----- ----- 0.139 -2.127 -0.316 RESID 131 (L): 1.305 ----- -2.577 -0.223 0.281 0.876 RESID 132 (Y): -6.954 ----- -1.476 -4.653 2.425 -0.515 RESID 133 (D): -1.276 ----- 1.266 -0.963 2.315 0.150 RESID 134 (F): -1.143 ----- ----- -2.079 0.191 2.122 RESID 136 (G): ----- ----- -3.628 ----- ----- ----- RESID 137 (N): 3.546 ----- 0.977 -9.951 ----- 0.910 RESID 138 (D): 1.868 ----- 2.123 -0.570 ----- -0.005 RESID 139 (A): 3.360 ----- -0.717 0.712 -1.529 -0.035 RESID 140 (E): -3.027 ----- 1.182 -1.863 -1.480 0.109 RESID 141 (D): 2.375 ----- 1.265 1.501 -2.120 -0.220 RESID 142 (L): 0.743 ----- ----- -1.924 -1.198 1.386 RESID 143 (P): ----- ----- 2.148 ----- ----- ----- RESID 144 (F): -5.956 ----- 0.282 0.640 -0.577 1.266 RESID 145 (K): 1.553 ----- 1.212 -2.268 -0.797 0.439 RESID 146 (K): 4.639 ----- ----- 2.112 0.432 0.544 RESID 147 (G): ----- ----- 0.466 ----- ----- ----- RESID 148 (E): 2.243 ----- -0.241 3.617 1.006 0.113 RESID 149 (I): 0.344 ----- 1.812 -1.827 -2.877 0.002 RESID 150 (L): 1.960 ----- ----- -0.847 -1.554 -0.071 RESID 151 (V): ----- ----- -0.024 ----- ----- ----- RESID 152 (I): -4.672 ----- ----- -1.703 -0.629 0.385 RESID 153 (I): -2.412 ----- 1.678 ----- ----- ----- RESID 154 (E): 1.301 ----- -0.722 1.093 0.121 -0.470 RESID 155 (K): -2.554 ----- ----- -0.013 -0.500 -0.696 RESID 157 (E): ----- ----- -1.733 -0.360 0.936 ----- RESID 158 (E): -1.442 ----- 0.770 0.088 -0.039 -0.198 RESID 159 (Q): -6.792 ----- 0.641 -1.293 -0.923 -0.168 RESID 160 (W): 0.016 ----- -1.405 -0.224 -0.709 -1.033 RESID 161 (W): -0.828 ----- -0.959 -2.818 1.008 -1.005 RESID 162 (S): -3.975 ----- 0.926 -1.345 0.449 -0.436 RESID 163 (A): 2.334 ----- ----- 0.097 2.719 0.466 RESID 164 (R): -2.721 ----- 0.108 -1.328 3.187 0.314 RESID 165 (N): 0.984 ----- 1.908 -2.523 -0.532 0.134 RESID 166 (K): -1.628 ----- -0.660 -0.370 -1.278 0.180 RESID 167 (D): 2.611 ----- -0.591 -1.060 0.322 -0.744 RESID 168 (G): 1.754 ----- 0.268 -0.107 ----- 0.198 RESID 169 (R): 3.723 ----- ----- 0.243 -1.517 -0.119 RESID 170 (V): ----- ----- 2.381 ----- ----- ----- RESID 171 (G): -1.466 ----- -1.425 0.602 ----- 0.332 RESID 172 (M): -3.073 ----- 1.553 -0.923 -2.468 0.803 RESID 173 (I): -5.514 ----- ----- -1.635 0.093 0.381 RESID 174 (P): ----- ----- -0.813 4.795 -1.889 ----- RESID 175 (V): 4.432 ----- ----- -7.775 ----- -0.760 RESID 176 (P): ----- ----- -0.096 ----- ----- ----- RESID 177 (Y): -0.221 ----- -0.445 -0.482 -1.683 0.345 RESID 178 (V): -4.688 ----- -2.491 -1.246 0.775 0.282 RESID 179 (E): -1.581 ----- -0.092 -3.087 2.164 0.387 RESID 180 (K): 2.770 ----- -0.296 0.447 -0.807 0.813 RESID 181 (L): -1.070 ----- -1.179 -2.252 -1.236 0.057 RESID 182 (V): 3.957 ----- 2.391 -0.899 1.260 0.034 RESID 183 (R): 1.696 ----- ----- 2.922 -2.865 0.805 RESID 184 (S): ----- ----- -1.189 ----- ----- ----- RESID 185 (S): 2.912 ----- ----- 1.979 6.419 0.167 RESID 190 (H): ----- ----- 2.464 -1.463 7.105 ----- RESID 191 (G): -1.870 ----- -2.125 -0.355 ----- 0.732 RESID 192 (N): -0.683 -0.084 1.315 2.695 ----- -0.807 RESID 193 (R): -0.217 ----- ----- ----- ----- 0.744 RESID 197 (S): ----- 0.370 0.755 -1.262 0.218 ----- RESID 198 (Y): -4.358 0.020 -0.675 -0.939 -1.120 -0.283 RESID 199 (G): 1.339 ----- 0.999 0.072 ----- -0.371 RESID 200 (I): -2.216 ----- ----- -0.606 -1.554 -0.401 RESID 201 (P): ----- ----- 0.786 -8.745 -2.174 ----- RESID 202 (E): -1.385 ----- ----- 8.593 -0.372 0.294 RESID 203 (P): ----- ----- ----- -1.362 -0.383 ----- RESID 204 (A): 3.672 0.040 ----- -1.572 0.452 0.331 RESID 205 (H): 1.718 ----- -1.490 ----- ----- 0.229 RESID 206 (A): 1.446 0.116 ----- -13.897 0.113 0.538 RESID 207 (Y): 1.709 -0.056 ----- -3.870 3.317 0.242 RESID 208 (A): ----- -0.251 -0.128 0.025 -0.817 ----- RESID 209 (Q): -2.676 ----- ----- 6.825 3.767 -0.433 RESID 210 (P): ----- 0.082 ----- -0.139 ----- ----- RESID 211 (Q): ----- 0.400 ----- -2.098 0.837 ----- RESID 212 (T): ----- ----- 3.462 ----- 0.977 ----- RESID 213 (T): -13.311 ----- ----- -1.714 0.023 -0.209 RESID 214 (T): -3.715 ----- ----- -1.309 -0.501 -0.090 RESID 215 (P): ----- -0.324 -0.460 0.629 0.229 ----- RESID 216 (L): -3.620 ----- ----- 0.212 0.904 -0.185 RESID 217 (P): ----- -0.106 0.707 0.256 1.516 ----- RESID 218 (A): -3.978 -0.161 0.598 0.841 -0.603 0.292 RESID 219 (V): -2.725 0.125 ----- -1.175 1.080 -0.467 RESID 220 (S): -5.841 -0.405 ----- 0.276 -2.131 -0.383 RESID 221 (G): 1.257 ----- 0.319 0.501 ----- -0.033 RESID 222 (S): -2.055 -0.236 ----- 0.661 -1.024 -0.237 RESID 223 (P): ----- -0.074 ----- 0.885 0.290 ----- RESID 224 (G): -3.383 ----- 0.225 -0.261 ----- -0.216 RESID 225 (A): -4.740 ----- 0.908 0.138 -0.957 0.262 RESID 226 (A): -4.501 -0.064 0.349 0.611 0.466 -0.276 RESID 227 (I): -2.594 0.054 -1.490 0.308 2.131 -0.489 RESID 228 (T): 1.114 -0.164 ----- -3.813 1.043 0.159 RESID 229 (P): ----- 0.441 ----- -0.443 2.142 ----- RESID 230 (L): 4.531 ----- ----- -1.059 -0.689 0.797 RESID 231 (P): ----- -0.270 0.031 1.183 -1.484 ----- RESID 232 (S): -1.340 0.158 ----- -1.295 1.118 -0.209 RESID 233 (T): -2.121 -0.050 2.655 0.299 -0.877 -0.267 RESID 234 (Q): 3.887 0.706 1.218 -0.556 1.510 -0.277 RESID 235 (N): 1.622 -0.025 -0.421 -0.417 -0.555 0.809 RESID 236 (G): -0.276 ----- ----- -0.654 ----- -0.516 RESID 237 (P): ----- 0.020 0.368 0.487 -4.901 ----- RESID 238 (V): 0.878 0.042 -0.745 -0.466 6.163 0.151 RESID 239 (F): -2.291 0.178 -0.179 0.890 -0.219 0.289 RESID 240 (A): -3.799 -0.258 -0.800 -0.798 0.418 0.499 RESID 241 (K): -2.244 0.118 1.013 -1.387 -0.271 0.648 RESID 242 (A): -3.701 0.195 1.443 1.289 0.130 0.446 RESID 243 (I): 0.269 0.215 -0.842 -1.648 0.653 0.638 RESID 244 (Q): 1.870 -0.228 -1.840 0.336 -0.916 -0.267 RESID 245 (K): 1.302 -0.203 -0.837 -0.263 0.606 -0.176 RESID 246 (R): 1.732 -0.544 ----- 1.805 1.401 0.591 RESID 249 (C): ----- -0.189 ----- -1.441 4.222 ----- RESID 250 (A): ----- -0.258 ----- 0.333 -0.438 ----- RESID 251 (Y): -2.719 -0.268 0.767 2.221 -0.101 0.064 RESID 252 (D): 0.643 0.125 ----- -2.255 -1.470 -0.104 RESID 253 (K): -0.936 -0.309 1.626 1.302 ----- -0.287 RESID 254 (T): -2.380 0.010 1.213 -0.808 -0.795 0.360 RESID 255 (A): 0.005 -0.793 0.836 1.316 0.061 -2.375 RESID 256 (L): -0.044 0.133 0.106 -1.062 1.150 0.299 RESID 257 (A): 2.339 -0.452 0.364 0.131 -1.131 0.325 RESID 258 (L): -4.991 0.011 ----- -0.222 -0.577 -0.300 RESID 259 (E): 6.600 -0.064 1.201 -1.947 ----- 0.701 RESID 260 (V): 0.934 -1.503 0.410 1.329 -1.006 0.531 RESID 261 (G): -0.390 ----- 2.669 -0.475 ----- 0.113 RESID 262 (D): 1.227 -0.517 0.366 2.921 -0.972 0.493 RESID 263 (I): -1.848 -0.112 -1.008 0.190 -1.353 -0.088 RESID 264 (V): -0.164 0.240 0.419 -2.768 2.335 0.170 RESID 265 (K): -2.085 0.053 0.878 -0.506 0.619 -0.042 RESID 266 (V): 1.180 -0.397 1.406 3.238 -3.945 0.844 RESID 267 (T): -2.543 -0.130 0.663 -1.280 -1.235 0.702 RESID 268 (R): -2.571 -0.377 ----- 1.401 2.235 0.050 RESID 269 (M): 3.423 ----- 0.398 ----- ----- 0.176 RESID 270 (N): -2.558 -0.264 -4.660 1.244 0.240 -1.858 RESID 271 (I): 5.786 0.211 ----- 0.444 1.442 0.177 RESID 272 (N): ----- -0.200 0.000 0.177 -1.548 ----- RESID 273 (G): -1.501 ----- 0.743 0.216 ----- 0.327 RESID 274 (Q): -0.884 0.253 -0.738 -0.593 5.119 0.091 RESID 275 (W): 0.264 0.019 -3.028 1.489 1.542 0.649 RESID 276 (E): -1.131 0.154 0.352 -1.527 1.763 -0.338 RESID 277 (G): 0.133 ----- -1.511 2.075 ----- 0.383 RESID 278 (E): -5.631 0.999 1.000 -1.523 3.067 0.775 RESID 279 (V): 0.430 0.140 -1.367 0.023 1.420 0.955 RESID 280 (N): 5.516 -0.244 -0.699 -8.169 0.253 0.866 RESID 281 (G): -5.006 ----- 0.501 -0.534 ----- 0.376 RESID 282 (R): 2.095 -0.052 0.406 -0.427 -0.722 0.221 RESID 283 (K): -4.405 0.182 ----- -0.657 1.014 -0.058 RESID 284 (G): ----- ----- 0.822 0.363 ----- ----- RESID 285 (L): -1.336 0.032 2.364 -0.302 1.045 0.282 RESID 286 (F): 1.148 -0.535 ----- 2.891 0.747 0.696 RESID 287 (P): ----- -0.296 ----- -0.131 2.536 ----- RESID 288 (F): ----- ----- -1.228 -0.508 -1.591 ----- RESID 289 (T): -2.714 -0.199 2.068 -2.479 0.781 -1.949 RESID 290 (H): 5.391 -0.001 1.022 0.883 1.932 -0.037 RESID 291 (V): -3.972 0.686 -1.920 -2.615 2.559 -0.450 RESID 292 (K): -1.668 0.106 1.049 0.065 0.661 0.719 RESID 293 (I): 2.169 0.078 -0.698 1.252 1.416 0.207 RESID 294 (F): 0.883 -0.065 3.075 0.197 0.071 0.104 RESID 295 (D): 2.985 0.172 ----- -0.465 -3.018 -0.227 RESID 296 (P): ----- -0.167 0.314 -0.483 0.416 ----- RESID 297 (Q): 2.322 0.140 ----- 0.129 -0.730 0.351 RESID 299 (P): ----- ----- -0.917 -0.982 -0.640 ----- RESID 300 (D): -1.314 ----- -0.724 -2.930 -0.153 0.092 RESID 301 (E): 3.481 ----- ----- 0.957 0.539 -0.547 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 232 Average Difference: 0.137 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 198 Average Difference: -0.018 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.334 ppm Count: 211 Average Difference: -0.132 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 2.182 ppm Count: 267 Average Difference: 0.339 +/- 2.159 ppm DATA CS_STAT_INFO CB RMS: 2.082 ppm Count: 242 Average Difference: -0.421 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 231 Average Difference: -0.147 +/- 0.589 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.243 0.278 RESID 2 (S): CA 58.326 58.326 59.091 -0.765 RESID 2 (S): CB 64.062 64.062 63.394 0.668 RESID 3 (S): HA 4.465 4.465 4.180 0.285 RESID 3 (S): C 173.887 173.887 175.641 -1.754 RESID 3 (S): CA 58.374 58.374 60.354 -1.980 RESID 3 (S): CB 63.920 63.920 63.252 0.668 RESID 4 (A): N 124.755 124.755 124.061 0.694 RESID 4 (A): HA 4.547 4.547 4.829 -0.282 RESID 4 (A): CA 52.737 52.737 51.261 1.476 RESID 4 (A): CB 19.636 19.636 17.814 1.823 RESID 4 (A): H 8.244 8.244 8.178 0.066 RESID 5 (R): N 120.383 120.383 122.880 -2.497 RESID 5 (R): HA 4.524 4.524 4.521 0.003 RESID 5 (R): C 175.611 175.611 174.686 0.925 RESID 5 (R): CA 56.082 56.082 54.907 1.175 RESID 5 (R): CB 30.695 30.695 29.440 1.255 RESID 5 (R): H 8.727 8.727 7.788 0.939 RESID 6 (F): N 115.159 115.159 121.951 -6.792 RESID 6 (F): HA 4.786 4.786 4.764 0.022 RESID 6 (F): C 172.076 172.076 173.115 -1.039 RESID 6 (F): CA 56.640 56.640 56.162 0.478 RESID 6 (F): CB 40.378 40.378 41.152 -0.774 RESID 6 (F): H 7.536 7.536 7.634 -0.098 RESID 7 (D): N 121.846 121.846 123.620 -1.774 RESID 7 (D): HA 4.846 4.846 4.760 0.086 RESID 7 (D): CA 52.327 52.327 54.424 -2.097 RESID 7 (D): CB 41.298 41.298 41.396 -0.098 RESID 7 (D): H 9.062 9.062 8.810 0.252 RESID 8 (S): HA 3.950 3.950 4.435 -0.485 RESID 8 (S): C 174.705 174.705 173.800 0.905 RESID 8 (S): CA 61.937 61.937 59.513 2.424 RESID 8 (S): CB 62.260 62.260 61.995 0.265 RESID 9 (S): N 114.373 114.373 115.894 -1.521 RESID 9 (S): HA 4.529 4.529 4.688 -0.159 RESID 9 (S): C 175.089 175.089 173.076 2.013 RESID 9 (S): CA 59.851 59.851 59.108 0.743 RESID 9 (S): CB 64.246 64.246 64.569 -0.323 RESID 9 (S): H 8.722 8.722 8.904 -0.182 RESID 10 (D): N 121.818 121.818 124.405 -2.587 RESID 10 (D): HA 4.730 4.730 4.602 0.128 RESID 10 (D): C 174.455 174.455 177.314 -2.859 RESID 10 (D): CA 52.432 52.432 54.814 -2.382 RESID 10 (D): CB 39.607 39.607 41.330 -1.723 RESID 10 (D): H 7.600 7.600 8.101 -0.501 RESID 11 (R): N 125.238 125.238 125.320 -0.082 RESID 11 (R): HA 1.936 1.936 3.103 -1.167 RESID 11 (R): C 176.916 176.916 177.690 -0.774 RESID 11 (R): CA 57.451 57.451 57.676 -0.225 RESID 11 (R): CB 43.014 43.014 29.468 13.546 RESID 11 (R): H 7.739 7.739 8.297 -0.558 RESID 12 (S): N 112.065 112.065 112.574 -0.509 RESID 12 (S): HA 4.695 4.695 4.288 0.407 RESID 12 (S): C 175.092 175.092 174.010 1.082 RESID 12 (S): CA 60.785 60.785 59.333 1.452 RESID 12 (S): CB 62.889 62.889 62.446 0.444 RESID 12 (S): H 7.888 7.888 7.736 0.152 RESID 13 (A): N 122.249 122.249 123.052 -0.803 RESID 13 (A): HA 4.216 4.216 4.269 -0.053 RESID 13 (A): C 178.069 178.069 177.415 0.654 RESID 13 (A): CA 53.562 53.562 53.785 -0.223 RESID 13 (A): CB 19.339 19.339 19.817 -0.478 RESID 13 (A): H 7.418 7.418 7.685 -0.267 RESID 14 (W): N 107.433 107.433 111.686 -4.253 RESID 14 (W): HA 4.785 4.785 4.679 0.106 RESID 14 (W): C 175.286 175.286 175.733 -0.447 RESID 14 (W): CA 55.212 55.212 55.113 0.099 RESID 14 (W): CB 32.776 32.776 30.901 1.875 RESID 14 (W): H 6.273 6.273 6.816 -0.543 RESID 15 (Y): N 122.315 122.315 124.474 -2.159 RESID 15 (Y): HA 5.436 5.436 4.803 0.633 RESID 15 (Y): C 175.325 175.325 175.041 0.284 RESID 15 (Y): CA 56.609 56.609 58.139 -1.530 RESID 15 (Y): CB 36.940 36.940 38.336 -1.395 RESID 15 (Y): H 8.221 8.221 7.534 0.687 RESID 16 (M): N 126.031 126.031 125.422 0.609 RESID 16 (M): HA 4.462 4.462 4.387 0.075 RESID 16 (M): CA 53.046 53.046 53.500 -0.454 RESID 16 (M): CB 41.114 41.114 32.312 8.802 RESID 16 (M): H 8.989 8.989 8.501 0.488 RESID 17 (G): CA 45.803 45.803 45.527 0.276 RESID 18 (P): HA 4.675 4.675 4.427 0.248 RESID 18 (P): C 175.943 175.943 175.460 0.483 RESID 18 (P): CA 63.647 63.647 63.440 0.207 RESID 18 (P): CB 29.276 29.276 30.262 -0.986 RESID 19 (V): N 126.159 126.159 122.024 4.135 RESID 19 (V): HA 4.011 4.011 4.294 -0.283 RESID 19 (V): C 175.812 175.812 174.283 1.529 RESID 19 (V): CA 62.355 62.355 60.746 1.609 RESID 19 (V): CB 33.468 33.468 36.125 -2.657 RESID 19 (V): H 7.851 7.851 7.688 0.163 RESID 20 (S): N 123.950 123.950 117.325 6.625 RESID 20 (S): HA 4.453 4.453 5.141 -0.688 RESID 20 (S): CA 57.631 57.631 55.999 1.632 RESID 20 (S): CB 65.951 65.951 65.912 0.039 RESID 20 (S): H 8.800 8.800 8.217 0.583 RESID 21 (R): N 123.461 123.461 122.346 1.115 RESID 21 (R): HA 3.489 3.489 3.980 -0.491 RESID 21 (R): C 178.164 178.164 178.618 -0.454 RESID 21 (R): CA 60.025 60.025 60.952 -0.927 RESID 21 (R): CB 30.334 30.334 29.822 0.512 RESID 21 (R): H 9.307 9.307 8.875 0.432 RESID 22 (Q): N 116.591 116.591 118.530 -1.939 RESID 22 (Q): HA 4.008 4.008 4.067 -0.059 RESID 22 (Q): CA 59.095 59.095 58.711 0.384 RESID 22 (Q): CB 29.249 29.249 27.922 1.327 RESID 22 (Q): H 8.394 8.394 8.722 -0.328 RESID 23 (E): N 122.191 122.191 120.024 2.167 RESID 23 (E): HA 4.037 4.037 4.086 -0.049 RESID 23 (E): C 178.986 178.986 178.480 0.506 RESID 23 (E): CA 59.081 59.081 58.731 0.350 RESID 23 (E): CB 31.896 31.896 29.373 2.523 RESID 23 (E): H 8.106 8.106 8.414 -0.308 RESID 24 (A): N 121.964 121.964 122.124 -0.160 RESID 24 (A): HA 3.762 3.762 3.904 -0.142 RESID 24 (A): C 178.653 178.653 179.375 -0.722 RESID 24 (A): CA 55.480 55.480 55.313 0.167 RESID 24 (A): CB 18.049 18.049 18.334 -0.284 RESID 24 (A): H 8.732 8.732 8.294 0.438 RESID 25 (Q): N 116.229 116.229 117.610 -1.381 RESID 25 (Q): HA 3.950 3.950 4.049 -0.099 RESID 25 (Q): C 177.442 177.442 178.733 -1.291 RESID 25 (Q): CA 59.651 59.651 58.588 1.063 RESID 25 (Q): CB 29.308 29.308 28.758 0.550 RESID 25 (Q): H 8.391 8.391 8.479 -0.088 RESID 26 (T): N 115.105 115.105 113.722 1.383 RESID 26 (T): HA 3.920 3.920 4.201 -0.281 RESID 26 (T): C 176.835 176.835 175.092 1.743 RESID 26 (T): CA 66.335 66.335 63.138 3.197 RESID 26 (T): CB 68.876 68.876 68.800 0.076 RESID 26 (T): H 8.223 8.223 8.023 0.200 RESID 27 (R): N 119.096 119.096 117.863 1.233 RESID 27 (R): HA 4.047 4.047 4.306 -0.259 RESID 27 (R): C 177.245 177.245 176.779 0.466 RESID 27 (R): CA 58.528 58.528 57.168 1.360 RESID 27 (R): CB 30.184 30.184 30.896 -0.713 RESID 27 (R): H 8.093 8.093 7.448 0.645 RESID 28 (L): N 114.602 114.602 118.586 -3.984 RESID 28 (L): HA 4.325 4.325 4.443 -0.118 RESID 28 (L): C 177.197 177.197 176.283 0.914 RESID 28 (L): CA 55.143 55.143 53.918 1.225 RESID 28 (L): CB 44.902 44.902 42.759 2.143 RESID 28 (L): H 7.438 7.438 7.398 0.040 RESID 29 (Q): N 121.312 121.312 120.729 0.583 RESID 29 (Q): HA 3.856 3.856 4.220 -0.364 RESID 29 (Q): C 178.048 178.048 176.717 1.331 RESID 29 (Q): CA 57.691 57.691 56.300 1.391 RESID 29 (Q): CB 27.293 27.293 27.251 0.042 RESID 29 (Q): H 8.250 8.250 7.636 0.614 RESID 30 (G): N 116.768 116.768 112.459 4.309 RESID 30 (G): C 174.914 174.914 173.917 0.997 RESID 30 (G): CA 45.491 45.491 45.302 0.189 RESID 30 (G): H 9.135 9.135 8.191 0.944 RESID 31 (Q): N 117.979 117.979 119.152 -1.173 RESID 31 (Q): HA 4.329 4.329 4.158 0.171 RESID 31 (Q): C 177.174 177.174 176.558 0.616 RESID 31 (Q): CA 53.910 53.910 55.616 -1.706 RESID 31 (Q): CB 29.574 29.574 29.134 0.440 RESID 31 (Q): H 7.695 7.695 7.983 -0.288 RESID 32 (R): N 123.918 123.918 120.111 3.807 RESID 32 (R): HA 3.940 3.940 3.943 -0.003 RESID 32 (R): C 175.810 175.810 176.126 -0.316 RESID 32 (R): CA 56.770 56.770 56.894 -0.124 RESID 32 (R): CB 30.074 30.074 30.173 -0.099 RESID 32 (R): H 8.955 8.955 8.553 0.402 RESID 33 (H): N 122.248 122.248 121.450 0.798 RESID 33 (H): HA 4.627 4.627 4.737 -0.110 RESID 33 (H): C 177.089 177.089 176.688 0.401 RESID 33 (H): CA 55.858 55.858 57.322 -1.464 RESID 33 (H): CB 28.648 28.648 30.162 -1.514 RESID 33 (H): H 8.302 8.302 8.311 -0.009 RESID 34 (G): N 109.518 109.518 110.658 -1.140 RESID 34 (G): C 176.730 176.730 174.330 2.400 RESID 34 (G): CA 45.967 45.967 44.934 1.033 RESID 34 (G): H 9.496 9.496 8.943 0.553 RESID 35 (M): N 125.193 125.193 123.378 1.815 RESID 35 (M): HA 5.750 5.750 5.060 0.690 RESID 35 (M): C 174.388 174.388 175.399 -1.011 RESID 35 (M): CA 55.762 55.762 57.292 -1.530 RESID 35 (M): CB 32.706 32.706 33.269 -0.562 RESID 35 (M): H 8.359 8.359 7.404 0.955 RESID 36 (F): N 123.311 123.311 116.715 6.596 RESID 36 (F): HA 5.985 5.985 5.606 0.379 RESID 36 (F): C 172.140 172.140 173.000 -0.860 RESID 36 (F): CA 55.755 55.755 55.590 0.165 RESID 36 (F): CB 45.197 45.197 42.627 2.570 RESID 36 (F): H 8.261 8.261 7.613 0.648 RESID 37 (L): N 114.652 114.652 116.492 -1.840 RESID 37 (L): HA 4.489 4.489 5.067 -0.578 RESID 37 (L): C 174.033 174.033 174.758 -0.725 RESID 37 (L): CA 55.382 55.382 54.663 0.719 RESID 37 (L): CB 44.791 44.791 45.461 -0.670 RESID 37 (L): H 9.292 9.292 8.659 0.633 RESID 38 (V): N 121.009 121.009 123.514 -2.505 RESID 38 (V): HA 5.504 5.504 4.686 0.818 RESID 38 (V): C 173.581 173.581 175.424 -1.843 RESID 38 (V): CA 61.316 61.316 62.114 -0.798 RESID 38 (V): CB 33.302 33.302 32.482 0.820 RESID 38 (V): H 8.991 8.991 8.510 0.481 RESID 39 (R): N 124.863 124.863 127.822 -2.959 RESID 39 (R): HA 5.444 5.444 5.041 0.403 RESID 39 (R): C 175.772 175.772 174.811 0.961 RESID 39 (R): CA 52.558 52.558 53.208 -0.650 RESID 39 (R): CB 34.980 34.980 32.886 2.094 RESID 39 (R): H 9.569 9.569 8.197 1.372 RESID 40 (D): N 122.330 122.330 119.943 2.387 RESID 40 (D): HA 4.785 4.785 5.127 -0.342 RESID 40 (D): C 176.332 176.332 175.925 0.407 RESID 40 (D): CA 55.334 55.334 54.656 0.678 RESID 40 (D): CB 40.650 40.650 42.222 -1.572 RESID 40 (D): H 8.413 8.413 8.603 -0.190 RESID 41 (S): N 114.363 114.363 119.791 -5.428 RESID 41 (S): HA 4.506 4.506 4.397 0.109 RESID 41 (S): CA 57.525 57.525 58.940 -1.415 RESID 41 (S): CB 63.706 63.706 63.379 0.327 RESID 41 (S): H 7.791 7.791 8.372 -0.581 RESID 42 (S): N 126.932 126.932 124.554 2.378 RESID 42 (S): HA 4.410 4.410 4.474 -0.064 RESID 42 (S): CA 60.362 60.362 60.397 -0.035 RESID 42 (S): CB 63.707 63.707 63.037 0.670 RESID 42 (S): H 10.519 10.519 8.868 1.651 RESID 43 (T): HA 4.097 4.097 4.310 -0.213 RESID 43 (T): CA 64.722 64.722 64.432 0.290 RESID 43 (T): CB 69.439 69.439 69.513 -0.074 RESID 44 (C): HA 5.100 5.100 4.888 0.212 RESID 44 (C): CA 51.779 51.779 55.836 -4.057 RESID 44 (C): CB 41.314 41.314 29.820 11.494 RESID 45 (P): HA 4.278 4.278 4.477 -0.199 RESID 45 (P): C 178.127 178.127 177.032 1.095 RESID 45 (P): CA 64.151 64.151 64.747 -0.596 RESID 45 (P): CB 31.596 31.596 31.006 0.590 RESID 46 (G): N 114.947 114.947 114.327 0.620 RESID 46 (G): C 174.701 174.701 174.173 0.528 RESID 46 (G): CA 45.225 45.225 45.110 0.115 RESID 46 (G): H 8.812 8.812 9.243 -0.431 RESID 47 (D): N 120.862 120.862 122.019 -1.157 RESID 47 (D): HA 5.235 5.235 4.993 0.242 RESID 47 (D): C 176.480 176.480 175.860 0.620 RESID 47 (D): CA 53.591 53.591 54.768 -1.177 RESID 47 (D): CB 41.707 41.707 42.259 -0.552 RESID 47 (D): H 7.997 7.997 7.830 0.167 RESID 48 (Y): N 118.473 118.473 115.944 2.529 RESID 48 (Y): HA 5.431 5.431 5.391 0.040 RESID 48 (Y): C 173.783 173.783 175.891 -2.108 RESID 48 (Y): CA 56.891 56.891 56.605 0.286 RESID 48 (Y): CB 43.274 43.274 42.757 0.517 RESID 48 (Y): H 8.892 8.892 9.057 -0.165 RESID 49 (V): N 119.105 119.105 119.427 -0.322 RESID 49 (V): HA 4.800 4.800 4.487 0.313 RESID 49 (V): C 174.397 174.397 174.655 -0.258 RESID 49 (V): CA 61.439 61.439 62.534 -1.095 RESID 49 (V): CB 35.388 35.388 34.632 0.756 RESID 49 (V): H 9.661 9.661 8.724 0.937 RESID 50 (L): N 129.599 129.599 131.156 -1.557 RESID 50 (L): HA 5.033 5.033 5.362 -0.329 RESID 50 (L): C 175.001 175.001 175.521 -0.520 RESID 50 (L): CA 53.352 53.352 53.687 -0.334 RESID 50 (L): CB 44.062 44.062 42.457 1.605 RESID 50 (L): H 9.405 9.405 9.262 0.143 RESID 51 (S): N 126.895 126.895 124.235 2.660 RESID 51 (S): HA 5.731 5.731 4.908 0.823 RESID 51 (S): C 173.094 173.094 173.701 -0.607 RESID 51 (S): CA 58.834 58.834 57.686 1.148 RESID 51 (S): CB 64.977 64.977 63.617 1.360 RESID 51 (S): H 9.094 9.094 8.838 0.256 RESID 52 (V): N 121.777 121.777 126.321 -4.544 RESID 52 (V): HA 5.066 5.066 4.483 0.583 RESID 52 (V): C 174.573 174.573 175.002 -0.429 RESID 52 (V): CA 59.535 59.535 60.743 -1.208 RESID 52 (V): CB 36.834 36.834 34.952 1.882 RESID 52 (V): H 8.816 8.816 8.908 -0.092 RESID 53 (S): N 120.489 120.489 122.185 -1.696 RESID 53 (S): HA 4.811 4.811 5.155 -0.344 RESID 53 (S): C 174.065 174.065 173.754 0.311 RESID 53 (S): CA 57.496 57.496 57.518 -0.022 RESID 53 (S): CB 62.623 62.623 62.803 -0.180 RESID 53 (S): H 8.780 8.780 8.935 -0.155 RESID 54 (E): N 132.020 132.020 125.010 7.010 RESID 54 (E): HA 4.250 4.250 4.372 -0.122 RESID 54 (E): C 175.387 175.387 175.363 0.024 RESID 54 (E): CA 56.999 56.999 55.754 1.245 RESID 54 (E): CB 32.556 32.556 34.162 -1.606 RESID 54 (E): H 8.472 8.472 7.793 0.679 RESID 55 (N): N 126.517 126.517 116.762 9.755 RESID 55 (N): HA 4.220 4.220 4.182 0.038 RESID 55 (N): C 174.546 174.546 174.794 -0.248 RESID 55 (N): CA 54.770 54.770 56.299 -1.529 RESID 55 (N): CB 37.314 37.314 38.000 -0.686 RESID 55 (N): H 8.853 8.853 8.657 0.196 RESID 56 (S): N 112.009 112.009 112.149 -0.140 RESID 56 (S): HA 4.334 4.334 5.007 -0.673 RESID 56 (S): C 173.354 173.354 173.292 0.062 RESID 56 (S): CA 59.966 59.966 60.307 -0.341 RESID 56 (S): CB 62.242 62.242 66.607 -4.365 RESID 56 (S): H 10.418 10.418 8.481 1.937 RESID 57 (R): N 121.764 121.764 118.778 2.986 RESID 57 (R): HA 5.167 5.167 4.917 0.250 RESID 57 (R): C 174.983 174.983 173.951 1.032 RESID 57 (R): CA 54.550 54.550 57.508 -2.958 RESID 57 (R): CB 31.886 31.886 32.252 -0.365 RESID 57 (R): H 8.097 8.097 8.540 -0.443 RESID 58 (V): N 121.866 121.866 120.890 0.976 RESID 58 (V): HA 4.768 4.768 4.870 -0.102 RESID 58 (V): C 175.388 175.388 174.356 1.032 RESID 58 (V): CA 61.818 61.818 60.675 1.143 RESID 58 (V): CB 34.135 34.135 32.432 1.703 RESID 58 (V): H 8.081 8.081 7.848 0.233 RESID 59 (S): N 124.445 124.445 122.596 1.849 RESID 59 (S): HA 4.462 4.462 4.482 -0.020 RESID 59 (S): C 172.185 172.185 173.282 -1.097 RESID 59 (S): CA 56.629 56.629 57.320 -0.691 RESID 59 (S): CB 66.218 66.218 64.068 2.150 RESID 59 (S): H 9.082 9.082 8.886 0.196 RESID 60 (H): N 121.224 121.224 126.058 -4.834 RESID 60 (H): HA 4.885 4.885 4.718 0.167 RESID 60 (H): C 174.674 174.674 174.200 0.474 RESID 60 (H): CA 54.900 54.900 55.475 -0.575 RESID 60 (H): CB 32.331 32.331 29.779 2.552 RESID 60 (H): H 8.331 8.331 8.625 -0.294 RESID 61 (Y): N 124.780 124.780 125.126 -0.346 RESID 61 (Y): HA 4.655 4.655 4.820 -0.165 RESID 61 (Y): CA 57.409 57.409 56.785 0.624 RESID 61 (Y): CB 39.785 39.785 38.773 1.012 RESID 61 (Y): H 9.273 9.273 9.231 0.042 RESID 62 (I): HA 4.298 4.298 4.291 0.007 RESID 62 (I): C 174.817 174.817 175.435 -0.618 RESID 62 (I): CA 61.908 61.908 61.687 0.221 RESID 62 (I): CB 38.321 38.321 38.749 -0.428 RESID 63 (I): N 128.552 128.552 129.596 -1.044 RESID 63 (I): HA 4.788 4.788 4.619 0.169 RESID 63 (I): C 175.982 175.982 174.736 1.246 RESID 63 (I): CA 59.629 59.629 60.055 -0.426 RESID 63 (I): CB 39.747 39.747 38.728 1.019 RESID 63 (I): H 9.155 9.155 8.569 0.586 RESID 64 (N): N 123.240 123.240 127.659 -4.419 RESID 64 (N): HA 4.857 4.857 5.166 -0.309 RESID 64 (N): C 175.324 175.324 174.607 0.717 RESID 64 (N): CA 53.736 53.736 53.507 0.229 RESID 64 (N): CB 41.531 41.531 40.134 1.397 RESID 64 (N): H 9.379 9.379 8.651 0.728 RESID 65 (S): N 121.157 121.157 118.340 2.817 RESID 65 (S): HA 4.548 4.548 4.610 -0.062 RESID 65 (S): C 174.328 174.328 174.577 -0.249 RESID 65 (S): CA 58.306 58.306 58.146 0.160 RESID 65 (S): CB 62.878 62.878 62.980 -0.102 RESID 65 (S): H 9.195 9.195 9.282 -0.087 RESID 66 (L): N 127.417 127.417 129.158 -1.741 RESID 66 (L): HA 4.605 4.605 4.618 -0.013 RESID 66 (L): CA 52.888 52.888 52.566 0.321 RESID 66 (L): CB 41.799 41.799 41.812 -0.013 RESID 66 (L): H 8.143 8.143 8.043 0.100 RESID 68 (N): HA 4.386 4.386 4.634 -0.248 RESID 68 (N): C 174.487 174.487 175.560 -1.073 RESID 68 (N): CA 53.365 53.365 52.978 0.387 RESID 68 (N): CB 36.778 36.778 37.809 -1.031 RESID 69 (R): N 111.329 111.329 114.092 -2.763 RESID 69 (R): HA 3.876 3.876 3.817 0.059 RESID 69 (R): CA 57.393 57.393 57.097 0.296 RESID 69 (R): CB 26.665 26.665 26.939 -0.274 RESID 69 (R): H 8.191 8.191 7.600 0.591 RESID 70 (R): N 116.120 116.120 115.522 0.598 RESID 70 (R): HA 4.556 4.556 5.107 -0.551 RESID 70 (R): C 174.882 174.882 173.993 0.889 RESID 70 (R): CA 55.509 55.509 53.942 1.567 RESID 70 (R): CB 31.771 31.771 34.243 -2.472 RESID 70 (R): H 6.667 6.667 7.207 -0.540 RESID 71 (F): N 116.313 116.313 119.116 -2.803 RESID 71 (F): HA 5.540 5.540 5.550 -0.010 RESID 71 (F): C 174.391 174.391 175.441 -1.050 RESID 71 (F): CA 57.528 57.528 56.257 1.271 RESID 71 (F): CB 44.115 44.115 42.000 2.115 RESID 71 (F): H 8.700 8.700 8.389 0.311 RESID 72 (K): N 122.770 122.770 126.981 -4.211 RESID 72 (K): HA 5.483 5.483 4.868 0.615 RESID 72 (K): C 173.923 173.923 175.605 -1.682 RESID 72 (K): CA 54.855 54.855 55.209 -0.354 RESID 72 (K): CB 37.710 37.710 34.162 3.548 RESID 72 (K): H 9.138 9.138 8.546 0.592 RESID 73 (I): N 124.576 124.576 128.864 -4.288 RESID 73 (I): HA 4.955 4.955 4.801 0.154 RESID 73 (I): C 175.728 175.728 176.329 -0.601 RESID 73 (I): CA 58.935 58.935 60.399 -1.464 RESID 73 (I): CB 40.965 40.965 39.148 1.817 RESID 73 (I): H 8.826 8.826 8.555 0.271 RESID 74 (G): N 118.718 118.718 118.909 -0.191 RESID 74 (G): C 174.436 174.436 174.051 0.385 RESID 74 (G): CA 47.401 47.401 45.859 1.542 RESID 74 (G): H 9.317 9.317 9.520 -0.203 RESID 75 (D): N 125.691 125.691 115.448 10.243 RESID 75 (D): HA 4.713 4.713 4.172 0.541 RESID 75 (D): C 175.841 175.841 175.272 0.569 RESID 75 (D): CA 53.815 53.815 56.013 -2.198 RESID 75 (D): CB 41.288 41.288 40.726 0.562 RESID 75 (D): H 8.665 8.665 8.263 0.402 RESID 76 (Q): N 120.368 120.368 119.646 0.722 RESID 76 (Q): C 173.630 173.630 174.532 -0.902 RESID 76 (Q): CA 54.254 54.254 55.441 -1.188 RESID 76 (Q): CB 31.248 31.248 29.882 1.366 RESID 76 (Q): H 8.289 8.289 7.624 0.665 RESID 77 (E): N 120.435 120.435 121.573 -1.138 RESID 77 (E): C 175.484 175.484 175.138 0.346 RESID 77 (E): CA 54.203 54.203 55.087 -0.884 RESID 77 (E): CB 33.141 33.141 30.858 2.283 RESID 77 (E): H 7.732 7.732 8.135 -0.403 RESID 78 (F): N 117.911 117.911 121.456 -3.545 RESID 78 (F): HA 4.659 4.659 4.710 -0.051 RESID 78 (F): C 175.673 175.673 176.183 -0.510 RESID 78 (F): CA 57.160 57.160 56.747 0.413 RESID 78 (F): CB 45.405 45.405 42.184 3.221 RESID 78 (F): H 9.235 9.235 8.199 1.036 RESID 79 (D): N 119.296 119.296 118.447 0.849 RESID 79 (D): HA 4.462 4.462 4.571 -0.109 RESID 79 (D): C 174.482 174.482 175.739 -1.257 RESID 79 (D): CA 56.629 56.629 56.414 0.215 RESID 79 (D): CB 41.697 41.697 41.265 0.432 RESID 79 (D): H 9.187 9.187 8.816 0.371 RESID 80 (H): N 107.631 107.631 110.096 -2.465 RESID 80 (H): HA 5.022 5.022 5.049 -0.027 RESID 80 (H): C 174.626 174.626 174.409 0.217 RESID 80 (H): CA 54.223 54.223 55.080 -0.857 RESID 80 (H): CB 32.205 32.205 31.349 0.856 RESID 80 (H): H 7.200 7.200 7.065 0.135 RESID 81 (L): N 120.710 120.710 120.874 -0.164 RESID 81 (L): HA 3.804 3.804 4.132 -0.328 RESID 81 (L): CA 58.709 58.709 59.782 -1.073 RESID 81 (L): CB 39.646 39.646 40.075 -0.429 RESID 81 (L): H 8.886 8.886 9.085 -0.199 RESID 82 (P): HA 4.020 4.020 4.156 -0.136 RESID 82 (P): C 175.619 175.619 176.522 -0.903 RESID 82 (P): CA 67.025 67.025 64.691 2.334 RESID 82 (P): CB 30.962 30.962 30.843 0.119 RESID 83 (A): N 124.281 124.281 119.101 5.180 RESID 83 (A): HA 4.019 4.019 4.096 -0.077 RESID 83 (A): C 179.709 179.709 178.628 1.081 RESID 83 (A): CA 54.985 54.985 53.639 1.346 RESID 83 (A): CB 18.425 18.425 18.872 -0.447 RESID 83 (A): H 8.527 8.527 7.474 1.053 RESID 84 (L): N 122.960 122.960 116.470 6.490 RESID 84 (L): HA 1.917 1.917 2.969 -1.052 RESID 84 (L): C 177.652 177.652 178.015 -0.363 RESID 84 (L): CA 58.261 58.261 56.932 1.329 RESID 84 (L): CB 42.544 42.544 40.847 1.696 RESID 84 (L): H 6.982 6.982 7.170 -0.188 RESID 85 (L): N 117.940 117.940 119.803 -1.863 RESID 85 (L): HA 3.463 3.463 3.841 -0.378 RESID 85 (L): C 178.809 178.809 178.695 0.114 RESID 85 (L): CA 57.522 57.522 57.264 0.258 RESID 85 (L): CB 41.242 41.242 41.110 0.132 RESID 85 (L): H 7.773 7.773 7.446 0.327 RESID 86 (E): N 115.762 115.762 118.004 -2.242 RESID 86 (E): HA 3.540 3.540 4.063 -0.523 RESID 86 (E): C 180.228 180.228 176.654 3.574 RESID 86 (E): CA 58.943 58.943 57.231 1.712 RESID 86 (E): CB 29.561 29.561 29.428 0.133 RESID 86 (E): H 8.300 8.300 7.639 0.661 RESID 87 (F): N 121.135 121.135 118.838 2.297 RESID 87 (F): HA 4.122 4.122 4.339 -0.217 RESID 87 (F): C 179.497 179.497 176.507 2.990 RESID 87 (F): CA 62.090 62.090 59.471 2.619 RESID 87 (F): CB 40.103 40.103 40.163 -0.059 RESID 87 (F): H 7.717 7.717 7.126 0.591 RESID 88 (Y): N 116.579 116.579 119.038 -2.459 RESID 88 (Y): HA 4.933 4.933 4.270 0.663 RESID 88 (Y): C 174.799 174.799 177.142 -2.343 RESID 88 (Y): CA 61.333 61.333 58.256 3.077 RESID 88 (Y): CB 36.539 36.539 37.037 -0.498 RESID 88 (Y): H 7.478 7.478 7.873 -0.395 RESID 89 (K): N 117.737 117.737 117.823 -0.086 RESID 89 (K): HA 4.466 4.466 4.056 0.410 RESID 89 (K): C 178.417 178.417 176.631 1.786 RESID 89 (K): CA 59.486 59.486 58.320 1.166 RESID 89 (K): CB 34.523 34.523 32.309 2.215 RESID 89 (K): H 7.505 7.505 8.242 -0.737 RESID 90 (I): N 110.972 110.972 111.892 -0.920 RESID 90 (I): HA 4.181 4.181 4.163 0.018 RESID 90 (I): C 174.571 174.571 175.993 -1.422 RESID 90 (I): CA 60.516 60.516 61.407 -0.891 RESID 90 (I): CB 39.979 39.979 38.196 1.783 RESID 90 (I): H 6.710 6.710 7.241 -0.531 RESID 91 (H): N 119.479 119.479 121.159 -1.680 RESID 91 (H): HA 4.357 4.357 4.240 0.117 RESID 91 (H): C 172.751 172.751 174.962 -2.211 RESID 91 (H): CA 55.066 55.066 57.422 -2.356 RESID 91 (H): CB 29.756 29.756 30.712 -0.956 RESID 91 (H): H 7.460 7.460 7.589 -0.129 RESID 92 (Y): N 117.642 117.642 115.907 1.735 RESID 92 (Y): HA 4.131 4.131 4.361 -0.230 RESID 92 (Y): C 177.348 177.348 176.213 1.135 RESID 92 (Y): CA 58.627 58.627 58.276 0.351 RESID 92 (Y): CB 39.481 39.481 35.751 3.730 RESID 92 (Y): H 8.067 8.067 7.753 0.314 RESID 93 (L): N 123.560 123.560 120.366 3.194 RESID 93 (L): HA 4.104 4.104 3.984 0.120 RESID 93 (L): C 175.610 175.610 177.212 -1.602 RESID 93 (L): CA 56.381 56.381 57.806 -1.425 RESID 93 (L): CB 38.896 38.896 41.917 -3.021 RESID 93 (L): H 7.907 7.907 8.197 -0.290 RESID 94 (D): N 118.194 118.194 113.323 4.871 RESID 94 (D): HA 4.940 4.940 4.706 0.234 RESID 94 (D): C 176.123 176.123 176.715 -0.592 RESID 94 (D): CA 56.235 56.235 54.736 1.499 RESID 94 (D): CB 42.078 42.078 41.749 0.328 RESID 94 (D): H 8.640 8.640 8.336 0.304 RESID 95 (T): N 105.073 105.073 113.988 -8.915 RESID 95 (T): HA 4.318 4.318 4.654 -0.336 RESID 95 (T): C 174.685 174.685 174.059 0.626 RESID 95 (T): CA 60.756 60.756 61.309 -0.554 RESID 95 (T): CB 71.058 71.058 69.341 1.716 RESID 95 (T): H 8.576 8.576 8.327 0.249 RESID 96 (T): N 116.817 116.817 115.103 1.714 RESID 96 (T): HA 5.129 5.129 4.799 0.330 RESID 96 (T): C 172.464 172.464 172.421 0.043 RESID 96 (T): CA 60.762 60.762 61.238 -0.476 RESID 96 (T): CB 71.425 71.425 70.919 0.506 RESID 96 (T): H 8.205 8.205 7.538 0.667 RESID 97 (T): N 114.324 114.324 113.192 1.132 RESID 97 (T): HA 5.128 5.128 4.507 0.621 RESID 97 (T): C 175.480 175.480 174.015 1.465 RESID 97 (T): CA 60.233 60.233 59.839 0.394 RESID 97 (T): CB 70.415 70.415 71.459 -1.044 RESID 97 (T): H 7.128 7.128 8.083 -0.955 RESID 98 (L): N 116.674 116.674 122.552 -5.878 RESID 98 (L): HA 4.075 4.075 4.036 0.039 RESID 98 (L): C 177.892 177.892 176.886 1.006 RESID 98 (L): CA 59.597 59.597 55.559 4.038 RESID 98 (L): CB 41.172 41.172 40.690 0.482 RESID 98 (L): H 8.743 8.743 7.890 0.853 RESID 99 (I): N 122.988 122.988 123.214 -0.226 RESID 99 (I): HA 4.415 4.415 4.266 0.149 RESID 99 (I): C 175.055 175.055 175.922 -0.867 RESID 99 (I): CA 62.183 62.183 61.453 0.730 RESID 99 (I): CB 40.252 40.252 38.787 1.465 RESID 99 (I): H 8.998 8.998 8.194 0.804 RESID 100 (E): N 114.067 114.067 114.225 -0.158 RESID 100 (E): CA 52.910 52.910 53.395 -0.485 RESID 100 (E): CB 31.155 31.155 30.649 0.506 RESID 100 (E): H 7.332 7.332 7.695 -0.363 RESID 101 (P): HA 4.952 4.952 3.466 1.486 RESID 101 (P): C 175.976 175.976 176.248 -0.272 RESID 101 (P): CA 53.312 53.312 62.133 -8.821 RESID 101 (P): CB 31.598 31.598 31.781 -0.183 RESID 102 (A): N 125.968 125.968 124.476 1.492 RESID 102 (A): HA 4.516 4.516 4.387 0.129 RESID 102 (A): CA 49.852 49.852 50.047 -0.195 RESID 102 (A): CB 17.766 17.766 18.395 -0.629 RESID 102 (A): H 8.232 8.232 7.917 0.315 RESID 103 (P): HA 4.283 4.283 4.345 -0.062 RESID 103 (P): CA 62.435 62.435 62.754 -0.319 RESID 103 (P): CB 32.145 32.145 31.672 0.474 RESID 104 (R): HA 4.004 4.004 4.099 -0.095 RESID 104 (R): CA 56.660 56.660 56.302 0.358 RESID 106 (P): C 174.587 174.587 175.656 -1.069 RESID 106 (P): CA 57.867 57.867 62.258 -4.391 RESID 106 (P): CB 31.942 31.942 33.114 -1.172 RESID 107 (S): N 121.280 121.280 114.216 7.064 RESID 107 (S): CA 61.772 61.772 56.722 5.050 RESID 107 (S): CB 63.234 63.234 62.925 0.309 RESID 107 (S): H 8.132 8.132 8.099 0.033 RESID 109 (P): C 177.129 177.129 177.031 0.098 RESID 109 (P): CA 62.638 62.638 63.053 -0.415 RESID 109 (P): CB 30.970 30.970 31.378 -0.408 RESID 110 (M): N 120.772 120.772 121.919 -1.147 RESID 110 (M): C 176.892 176.892 175.306 1.586 RESID 110 (M): CA 55.310 55.310 56.666 -1.356 RESID 110 (M): CB 32.202 32.202 32.360 -0.158 RESID 110 (M): H 8.430 8.430 8.804 -0.374 RESID 111 (G): N 110.158 110.158 107.496 2.662 RESID 111 (G): C 177.430 177.430 174.445 2.985 RESID 111 (G): CA 44.951 44.951 44.720 0.231 RESID 111 (G): H 8.384 8.384 7.912 0.472 RESID 112 (S): N 116.762 116.762 118.683 -1.921 RESID 112 (S): CA 55.948 55.948 58.895 -2.947 RESID 112 (S): CB 62.745 62.745 63.864 -1.119 RESID 112 (S): H 8.161 8.161 8.661 -0.500 RESID 113 (V): C 176.083 176.083 174.775 1.308 RESID 114 (S): N 119.151 119.151 120.188 -1.037 RESID 114 (S): C 173.638 173.638 174.557 -0.919 RESID 114 (S): CA 58.005 58.005 58.665 -0.660 RESID 114 (S): CB 63.169 63.169 64.213 -1.044 RESID 114 (S): H 8.319 8.319 8.022 0.297 RESID 115 (A): N 126.914 126.914 125.109 1.805 RESID 115 (A): CA 51.561 51.561 52.393 -0.832 RESID 115 (A): CB 17.714 17.714 17.923 -0.209 RESID 115 (A): H 8.197 8.197 8.218 -0.021 RESID 119 (P): C 177.065 177.065 176.905 0.160 RESID 120 (T): N 113.976 113.976 119.035 -5.059 RESID 120 (T): C 174.461 174.461 174.497 -0.036 RESID 120 (T): CA 61.215 61.215 62.567 -1.352 RESID 120 (T): CB 69.508 69.508 69.229 0.279 RESID 120 (T): H 8.138 8.138 8.363 -0.225 RESID 121 (A): N 125.859 125.859 124.664 1.195 RESID 121 (A): CA 52.281 52.281 52.602 -0.321 RESID 121 (A): CB 18.623 18.623 19.432 -0.809 RESID 121 (A): H 8.272 8.272 8.041 0.231 RESID 122 (E): C 176.316 176.316 175.360 0.956 RESID 123 (D): N 120.448 120.448 119.791 0.657 RESID 123 (D): C 175.906 175.906 173.889 2.017 RESID 123 (D): CA 54.167 54.167 55.039 -0.872 RESID 123 (D): CB 40.695 40.695 40.611 0.084 RESID 123 (D): H 8.181 8.181 8.551 -0.370 RESID 124 (N): N 118.207 118.207 120.216 -2.009 RESID 124 (N): C 174.851 174.851 174.051 0.800 RESID 124 (N): CA 52.771 52.771 52.286 0.485 RESID 124 (N): CB 38.304 38.304 39.931 -1.627 RESID 124 (N): H 8.307 8.307 8.319 -0.012 RESID 125 (L): N 121.311 121.311 120.102 1.209 RESID 125 (L): C 175.750 175.750 175.926 -0.176 RESID 125 (L): CA 54.428 54.428 55.736 -1.308 RESID 125 (L): CB 41.350 41.350 40.758 0.592 RESID 125 (L): H 7.747 7.747 8.655 -0.908 RESID 126 (E): N 122.485 122.485 120.325 2.160 RESID 126 (E): C 174.008 174.008 174.466 -0.458 RESID 126 (E): CA 54.855 54.855 56.342 -1.487 RESID 126 (E): CB 30.472 30.472 30.433 0.039 RESID 126 (E): H 8.453 8.453 8.072 0.381 RESID 127 (Y): N 122.713 122.713 120.659 2.054 RESID 127 (Y): C 176.859 176.859 174.779 2.080 RESID 127 (Y): CA 56.528 56.528 57.568 -1.040 RESID 127 (Y): CB 40.982 40.982 39.508 1.474 RESID 127 (Y): H 8.469 8.469 8.259 0.210 RESID 128 (V): N 112.432 112.432 125.168 -12.736 RESID 128 (V): C 173.150 173.150 174.226 -1.076 RESID 128 (V): CA 57.940 57.940 60.065 -2.125 RESID 128 (V): CB 34.935 34.935 35.420 -0.485 RESID 128 (V): H 9.078 9.078 9.161 -0.083 RESID 129 (R): N 120.373 120.373 123.343 -2.970 RESID 129 (R): C 176.539 176.539 175.343 1.196 RESID 129 (R): CA 52.534 52.534 53.370 -0.835 RESID 129 (R): CB 32.942 32.942 33.130 -0.188 RESID 129 (R): H 9.010 9.010 8.146 0.864 RESID 130 (T): N 116.637 116.637 112.689 3.948 RESID 130 (T): CA 60.618 60.618 60.850 -0.232 RESID 130 (T): CB 69.170 69.170 70.075 -0.905 RESID 130 (T): H 9.045 9.045 8.415 0.630 RESID 131 (L): N 122.910 122.910 124.006 -1.096 RESID 131 (L): C 175.269 175.269 176.566 -1.297 RESID 131 (L): CA 55.122 55.122 54.870 0.253 RESID 131 (L): CB 43.108 43.108 42.406 0.702 RESID 131 (L): H 9.224 9.224 8.416 0.808 RESID 132 (Y): N 112.885 112.885 118.570 -5.685 RESID 132 (Y): C 173.818 173.818 175.041 -1.223 RESID 132 (Y): CA 54.230 54.230 59.026 -4.796 RESID 132 (Y): CB 42.672 42.672 40.612 2.060 RESID 132 (Y): H 7.284 7.284 7.672 -0.388 RESID 133 (D): N 118.003 118.003 119.620 -1.617 RESID 133 (D): C 175.779 175.779 174.118 1.661 RESID 133 (D): CA 54.351 54.351 55.258 -0.907 RESID 133 (D): CB 41.241 41.241 39.960 1.281 RESID 133 (D): H 8.399 8.399 8.377 0.022 RESID 134 (F): N 121.081 121.081 123.389 -2.308 RESID 134 (F): CA 52.552 52.552 54.342 -1.790 RESID 134 (F): CB 41.217 41.217 41.209 0.008 RESID 134 (F): H 8.797 8.797 7.377 1.420 RESID 136 (G): C 171.616 171.616 174.550 -2.934 RESID 137 (N): N 119.394 119.394 116.847 2.547 RESID 137 (N): C 174.500 174.500 173.718 0.782 RESID 137 (N): CA 44.670 44.670 54.112 -9.442 RESID 137 (N): H 9.477 9.477 8.235 1.242 RESID 138 (D): N 120.608 120.608 118.548 2.060 RESID 138 (D): C 176.987 176.987 174.479 2.508 RESID 138 (D): CA 52.992 52.992 53.207 -0.215 RESID 138 (D): H 8.216 8.216 7.930 0.286 RESID 139 (A): N 124.371 124.371 121.490 2.881 RESID 139 (A): C 178.472 178.472 178.544 -0.072 RESID 139 (A): CA 54.513 54.513 53.768 0.745 RESID 139 (A): CB 18.045 18.045 19.548 -1.503 RESID 139 (A): H 8.565 8.565 8.520 0.045 RESID 140 (E): N 115.022 115.022 118.299 -3.277 RESID 140 (E): C 177.027 177.027 175.925 1.102 RESID 140 (E): CA 56.181 56.181 58.017 -1.836 RESID 140 (E): CB 28.619 28.619 30.049 -1.430 RESID 140 (E): H 8.616 8.616 8.466 0.150 RESID 141 (D): N 121.913 121.913 119.844 2.069 RESID 141 (D): C 175.923 175.923 174.738 1.185 RESID 141 (D): CA 54.736 54.736 53.087 1.649 RESID 141 (D): CB 41.305 41.305 42.988 -1.683 RESID 141 (D): H 7.636 7.636 7.910 -0.274 RESID 142 (L): N 127.651 127.651 126.489 1.162 RESID 142 (L): CA 50.955 50.955 53.065 -2.110 RESID 142 (L): CB 42.343 42.343 43.506 -1.163 RESID 142 (L): H 9.479 9.479 8.191 1.288 RESID 143 (P): C 177.924 177.924 175.616 2.308 RESID 144 (F): N 114.483 114.483 120.441 -5.958 RESID 144 (F): C 175.055 175.055 175.310 -0.255 RESID 144 (F): CA 55.543 55.543 54.804 0.739 RESID 144 (F): CB 40.581 40.581 40.837 -0.256 RESID 144 (F): H 8.637 8.637 7.242 1.395 RESID 145 (K): N 121.342 121.342 119.727 1.615 RESID 145 (K): C 176.925 176.925 178.168 -1.243 RESID 145 (K): CA 53.043 53.043 54.221 -1.178 RESID 145 (K): CB 33.804 33.804 34.942 -1.138 RESID 145 (K): H 9.418 9.418 8.607 0.811 RESID 146 (K): N 123.378 123.378 119.486 3.892 RESID 146 (K): CA 57.883 57.883 57.037 0.846 RESID 146 (K): CB 32.008 32.008 32.443 -0.435 RESID 146 (K): H 9.002 9.002 8.795 0.207 RESID 147 (G): C 174.315 174.315 173.491 0.824 RESID 148 (E): N 121.392 121.392 120.340 1.052 RESID 148 (E): C 174.998 174.998 175.086 -0.088 RESID 148 (E): CA 56.867 56.867 54.750 2.117 RESID 148 (E): CB 31.649 31.649 32.236 -0.587 RESID 148 (E): H 7.937 7.937 7.684 0.253 RESID 149 (I): N 120.124 120.124 121.910 -1.786 RESID 149 (I): C 176.647 176.647 175.230 1.417 RESID 149 (I): CA 58.621 58.621 59.694 -1.073 RESID 149 (I): CB 36.952 36.952 38.415 -1.463 RESID 149 (I): H 8.346 8.346 8.575 -0.229 RESID 150 (L): N 126.950 126.950 124.781 2.169 RESID 150 (L): CA 51.967 51.967 52.702 -0.735 RESID 150 (L): CB 44.182 44.182 45.907 -1.725 RESID 150 (L): H 8.988 8.988 9.187 -0.199 RESID 151 (V): C 175.670 175.670 175.752 -0.082 RESID 152 (I): N 124.997 124.997 128.659 -3.662 RESID 152 (I): CA 58.331 58.331 59.808 -1.477 RESID 152 (I): CB 34.093 34.093 34.665 -0.572 RESID 152 (I): H 8.673 8.673 8.427 0.246 RESID 153 (I): N 124.710 124.710 126.386 -1.676 RESID 153 (I): C 176.264 176.264 174.656 1.608 RESID 154 (E): N 117.398 117.398 117.125 0.273 RESID 154 (E): C 173.959 173.959 174.745 -0.786 RESID 154 (E): CA 55.289 55.289 54.348 0.941 RESID 154 (E): CB 32.842 32.842 32.284 0.558 RESID 154 (E): H 7.818 7.818 8.095 -0.277 RESID 155 (K): N 121.130 121.130 123.491 -2.361 RESID 155 (K): CA 53.022 53.022 52.651 0.371 RESID 155 (K): CB 32.663 32.663 33.372 -0.709 RESID 155 (K): H 8.654 8.654 8.633 0.021 RESID 157 (E): C 175.190 175.190 175.599 -0.409 RESID 157 (E): CA 53.785 53.785 54.268 -0.483 RESID 157 (E): CB 32.685 32.685 31.481 1.204 RESID 158 (E): N 117.425 117.425 120.286 -2.861 RESID 158 (E): C 178.600 178.600 176.957 1.643 RESID 158 (E): CA 59.044 59.044 58.269 0.775 RESID 158 (E): CB 29.706 29.706 30.085 -0.379 RESID 158 (E): H 8.678 8.678 8.813 -0.135 RESID 159 (Q): N 110.925 110.925 117.456 -6.531 RESID 159 (Q): C 175.539 175.539 175.457 0.082 RESID 159 (Q): CA 54.942 54.942 58.181 -3.239 RESID 159 (Q): CB 28.572 28.572 29.982 -1.409 RESID 159 (Q): H 8.483 8.483 8.488 -0.005 RESID 160 (W): N 120.171 120.171 117.468 2.703 RESID 160 (W): C 173.444 173.444 175.026 -1.582 RESID 160 (W): CA 56.175 56.175 55.938 0.237 RESID 160 (W): CB 31.796 31.796 32.493 -0.697 RESID 160 (W): H 6.826 6.826 7.536 -0.710 RESID 161 (W): N 120.687 120.687 121.160 -0.473 RESID 161 (W): C 174.736 174.736 176.105 -1.369 RESID 161 (W): CA 51.889 51.889 54.408 -2.519 RESID 161 (W): CB 32.772 32.772 31.569 1.204 RESID 161 (W): H 8.462 8.462 9.487 -1.025 RESID 162 (S): N 115.691 115.691 120.164 -4.473 RESID 162 (S): C 174.320 174.320 173.317 1.003 RESID 162 (S): CA 57.011 57.011 58.333 -1.321 RESID 162 (S): CB 63.948 63.948 63.251 0.697 RESID 162 (S): H 8.830 8.830 8.975 -0.145 RESID 163 (A): N 130.630 130.630 128.035 2.595 RESID 163 (A): CA 50.029 50.029 49.933 0.096 RESID 163 (A): CB 25.500 25.500 22.378 3.122 RESID 163 (A): H 9.585 9.585 9.015 0.570 RESID 164 (R): N 117.526 117.526 120.827 -3.301 RESID 164 (R): C 176.719 176.719 176.690 0.029 RESID 164 (R): CA 52.975 52.975 54.417 -1.442 RESID 164 (R): CB 34.260 34.260 30.576 3.684 RESID 164 (R): H 9.097 9.097 8.836 0.261 RESID 165 (N): N 123.935 123.935 122.527 1.408 RESID 165 (N): C 178.484 178.484 177.363 1.121 RESID 165 (N): CA 50.332 50.332 54.258 -3.926 RESID 165 (N): CB 39.487 39.487 39.384 0.103 RESID 165 (N): H 8.756 8.756 9.178 -0.422 RESID 166 (K): N 118.464 118.464 120.607 -2.143 RESID 166 (K): C 176.967 176.967 177.332 -0.365 RESID 166 (K): CA 58.430 58.430 58.169 0.261 RESID 166 (K): CB 30.918 30.918 31.774 -0.856 RESID 166 (K): H 8.915 8.915 9.475 -0.560 RESID 167 (D): N 118.138 118.138 116.482 1.656 RESID 167 (D): C 176.464 176.464 177.096 -0.632 RESID 167 (D): CA 54.212 54.212 54.778 -0.566 RESID 167 (D): CB 41.178 41.178 41.184 -0.006 RESID 167 (D): H 7.508 7.508 8.190 -0.682 RESID 168 (G): N 107.901 107.901 107.868 0.033 RESID 168 (G): C 173.613 173.613 173.571 0.042 RESID 168 (G): CA 44.783 44.783 45.237 -0.454 RESID 168 (G): H 8.173 8.173 8.169 0.004 RESID 169 (R): N 124.324 124.324 120.462 3.862 RESID 169 (R): CA 56.106 56.106 56.099 0.007 RESID 169 (R): CB 29.648 29.648 31.284 -1.636 RESID 169 (R): H 7.998 7.998 7.810 0.188 RESID 170 (V): C 177.590 177.590 175.085 2.505 RESID 171 (G): N 112.582 112.582 113.692 -1.110 RESID 171 (G): C 170.991 170.991 172.379 -1.388 RESID 171 (G): CA 45.361 45.361 44.794 0.568 RESID 171 (G): H 9.013 9.013 8.621 0.392 RESID 172 (M): N 117.368 117.368 120.017 -2.649 RESID 172 (M): C 177.921 177.921 176.548 1.373 RESID 172 (M): CA 53.536 53.536 56.535 -2.999 RESID 172 (M): CB 30.838 30.838 34.068 -3.230 RESID 172 (M): H 8.885 8.885 8.821 0.064 RESID 173 (I): N 113.130 113.130 116.970 -3.840 RESID 173 (I): CA 56.284 56.284 58.141 -1.857 RESID 173 (I): CB 40.870 40.870 40.726 0.144 RESID 173 (I): H 9.704 9.704 9.392 0.312 RESID 174 (P): C 176.714 176.714 177.712 -0.998 RESID 174 (P): CA 66.290 66.290 61.234 5.056 RESID 174 (P): CB 28.993 28.993 30.506 -1.513 RESID 175 (V): N 128.066 128.066 124.374 3.692 RESID 175 (V): CA 59.356 59.356 67.230 -7.874 RESID 175 (V): H 7.327 7.327 7.815 -0.488 RESID 176 (P): C 176.351 176.351 176.837 -0.486 RESID 177 (Y): N 115.756 115.756 114.454 1.302 RESID 177 (Y): C 175.011 175.011 175.434 -0.423 RESID 177 (Y): CA 56.756 56.756 56.499 0.257 RESID 177 (Y): CB 37.507 37.507 38.668 -1.161 RESID 177 (Y): H 7.784 7.784 7.540 0.244 RESID 178 (V): N 111.428 111.428 115.641 -4.213 RESID 178 (V): C 173.417 173.417 175.942 -2.525 RESID 178 (V): CA 58.307 58.307 59.295 -0.988 RESID 178 (V): CB 34.602 34.602 34.408 0.194 RESID 178 (V): H 7.801 7.801 7.404 0.397 RESID 179 (E): N 118.581 118.581 120.309 -1.728 RESID 179 (E): C 175.225 175.225 175.061 0.164 RESID 179 (E): CA 53.114 53.114 56.141 -3.027 RESID 179 (E): CB 32.712 32.712 30.215 2.497 RESID 179 (E): H 8.819 8.819 8.440 0.379 RESID 180 (K): N 124.167 124.167 120.855 3.312 RESID 180 (K): C 176.303 176.303 176.767 -0.464 RESID 180 (K): CA 57.318 57.318 56.801 0.517 RESID 180 (K): CB 31.675 31.675 32.556 -0.881 RESID 180 (K): H 8.775 8.775 7.937 0.838 RESID 181 (L): N 125.157 125.157 125.130 0.027 RESID 181 (L): C 176.462 176.462 177.012 -0.550 RESID 181 (L): CA 54.470 54.470 56.866 -2.396 RESID 181 (L): CB 41.625 41.625 42.958 -1.333 RESID 181 (L): H 8.084 8.084 8.616 -0.532 RESID 182 (V): N 123.167 123.167 115.773 7.394 RESID 182 (V): C 175.983 175.983 174.501 1.482 RESID 182 (V): CA 61.613 61.613 62.769 -1.156 RESID 182 (V): CB 32.085 32.085 30.358 1.726 RESID 182 (V): H 8.345 8.345 8.171 0.174 RESID 183 (R): N 125.775 125.775 124.462 1.313 RESID 183 (R): CA 57.801 57.801 55.242 2.559 RESID 183 (R): CB 30.091 30.091 32.251 -2.160 RESID 183 (R): H 8.530 8.530 7.824 0.706 RESID 184 (S): C 173.239 173.239 174.029 -0.790 RESID 185 (S): N 116.511 116.511 112.790 3.721 RESID 185 (S): CA 58.428 58.428 56.238 2.190 RESID 185 (S): CB 69.737 69.737 63.777 5.960 RESID 185 (S): H 7.944 7.944 8.109 -0.165 RESID 190 (H): C 176.953 176.953 175.367 1.586 RESID 190 (H): CA 54.229 54.229 55.756 -1.527 RESID 190 (H): CB 35.112 35.112 29.411 5.701 RESID 191 (G): N 109.491 109.491 109.870 -0.379 RESID 191 (G): C 172.295 172.295 173.352 -1.057 RESID 191 (G): CA 45.227 45.227 44.838 0.389 RESID 191 (G): H 8.719 8.719 7.768 0.951 RESID 192 (N): N 118.700 118.700 118.882 -0.182 RESID 192 (N): HA 4.312 4.312 4.856 -0.544 RESID 192 (N): C 176.369 176.369 175.399 0.970 RESID 192 (N): CA 57.787 57.787 53.752 4.035 RESID 192 (N): H 7.508 7.508 8.769 -1.261 RESID 193 (R): N 120.743 120.743 119.967 0.776 RESID 193 (R): H 9.032 9.032 8.449 0.583 RESID 197 (S): HA 4.388 4.388 4.214 0.174 RESID 197 (S): C 174.133 174.133 173.899 0.234 RESID 197 (S): CA 58.128 58.128 59.071 -0.943 RESID 197 (S): CB 62.966 62.966 62.673 0.293 RESID 198 (Y): N 121.435 121.435 125.542 -4.107 RESID 198 (Y): HA 4.543 4.543 4.574 -0.031 RESID 198 (Y): C 176.230 176.230 176.606 -0.376 RESID 198 (Y): CA 57.536 57.536 57.873 -0.337 RESID 198 (Y): CB 38.279 38.279 36.916 1.363 RESID 198 (Y): H 8.071 8.071 8.990 -0.919 RESID 199 (G): N 110.039 110.039 110.977 -0.938 RESID 199 (G): C 173.475 173.475 174.224 -0.749 RESID 199 (G): CA 44.805 44.805 45.517 -0.712 RESID 199 (G): H 8.162 8.162 8.289 -0.127 RESID 200 (I): N 121.530 121.530 119.002 2.528 RESID 200 (I): CA 58.102 58.102 58.100 0.002 RESID 200 (I): CB 37.760 37.760 39.280 -1.520 RESID 200 (I): H 7.851 7.851 7.728 0.123 RESID 201 (P): C 176.485 176.485 175.972 0.513 RESID 201 (P): CA 53.893 53.893 63.319 -9.425 RESID 201 (P): CB 29.042 29.042 32.192 -3.150 RESID 202 (E): N 122.468 122.468 120.150 2.318 RESID 202 (E): CA 62.490 62.490 53.093 9.397 RESID 202 (E): CB 31.170 31.170 30.382 0.788 RESID 202 (E): H 8.328 8.328 8.023 0.305 RESID 203 (P): CA 62.803 62.803 62.751 0.052 RESID 203 (P): CB 31.220 31.220 31.027 0.193 RESID 204 (A): N 123.251 123.251 128.542 -5.291 RESID 204 (A): HA 4.180 4.180 4.468 -0.288 RESID 204 (A): CA 52.124 52.124 51.814 0.310 RESID 204 (A): CB 18.892 18.892 18.687 0.205 RESID 204 (A): H 8.308 8.308 8.358 -0.050 RESID 205 (H): N 117.874 117.874 124.976 -7.102 RESID 205 (H): C 173.282 173.282 174.521 -1.239 RESID 205 (H): H 8.045 8.045 8.184 -0.139 RESID 206 (A): N 125.519 125.519 127.222 -1.703 RESID 206 (A): HA 4.204 4.204 4.102 0.102 RESID 206 (A): CA 40.196 40.196 53.071 -12.875 RESID 206 (A): CB 19.407 19.407 17.720 1.687 RESID 206 (A): H 8.061 8.061 8.407 -0.346 RESID 207 (Y): N 120.381 120.381 118.340 2.041 RESID 207 (Y): HA 4.570 4.570 4.410 0.160 RESID 207 (Y): CA 52.572 52.572 59.539 -6.967 RESID 207 (Y): CB 41.333 41.333 39.018 2.315 RESID 207 (Y): H 8.199 8.199 8.077 0.122 RESID 208 (A): HA 4.281 4.281 4.547 -0.266 RESID 208 (A): C 177.736 177.736 177.399 0.337 RESID 208 (A): CA 52.084 52.084 52.904 -0.820 RESID 208 (A): CB 18.999 18.999 19.602 -0.603 RESID 209 (Q): N 119.295 119.295 119.717 -0.422 RESID 209 (Q): CA 61.474 61.474 53.112 8.362 RESID 209 (Q): CB 32.039 32.039 28.755 3.284 RESID 209 (Q): H 8.125 8.125 8.233 -0.108 RESID 210 (P): HA 4.395 4.395 4.230 0.165 RESID 210 (P): CA 62.584 62.584 63.607 -1.023 RESID 211 (Q): HA 4.377 4.377 4.099 0.278 RESID 211 (Q): CA 55.859 55.859 56.430 -0.571 RESID 211 (Q): CB 29.577 29.577 27.591 1.986 RESID 212 (T): C 176.551 176.551 174.760 1.791 RESID 212 (T): CB 69.890 69.890 68.707 1.183 RESID 213 (T): N 108.487 108.487 117.673 -9.186 RESID 213 (T): CA 61.236 61.236 64.764 -3.528 RESID 213 (T): CB 69.091 69.091 69.163 -0.072 RESID 213 (T): H 8.243 8.243 8.466 -0.223 RESID 214 (T): N 119.445 119.445 114.821 4.624 RESID 214 (T): CA 59.425 59.425 60.586 -1.161 RESID 214 (T): CB 69.251 69.251 71.200 -1.949 RESID 214 (T): H 8.188 8.188 7.721 0.467 RESID 215 (P): HA 4.361 4.361 4.619 -0.258 RESID 215 (P): C 175.422 175.422 175.929 -0.507 RESID 215 (P): CA 63.320 63.320 62.776 0.544 RESID 215 (P): CB 31.918 31.918 32.457 -0.539 RESID 216 (L): N 121.602 121.602 125.406 -3.804 RESID 216 (L): CA 52.203 52.203 56.576 -4.373 RESID 216 (L): CB 42.451 42.451 40.280 2.171 RESID 216 (L): H 7.891 7.891 8.531 -0.640 RESID 217 (P): HA 4.398 4.398 4.456 -0.058 RESID 217 (P): C 176.577 176.577 176.128 0.449 RESID 217 (P): CA 62.984 62.984 63.268 -0.284 RESID 217 (P): CB 32.056 32.056 32.116 -0.060 RESID 218 (A): N 124.087 124.087 125.108 -1.021 RESID 218 (A): HA 4.309 4.309 4.549 -0.240 RESID 218 (A): C 177.844 177.844 176.428 1.416 RESID 218 (A): CA 52.379 52.379 51.311 1.068 RESID 218 (A): CB 19.133 19.133 19.360 -0.227 RESID 218 (A): H 8.261 8.261 7.924 0.337 RESID 219 (V): N 118.942 118.942 119.063 -0.121 RESID 219 (V): HA 4.142 4.142 4.410 -0.268 RESID 219 (V): CA 62.102 62.102 60.829 1.273 RESID 219 (V): CB 32.923 32.923 33.188 -0.265 RESID 219 (V): H 8.049 8.049 7.989 0.060 RESID 220 (S): N 119.207 119.207 117.946 1.261 RESID 220 (S): HA 4.436 4.436 4.489 -0.053 RESID 220 (S): CA 57.813 57.813 58.394 -0.581 RESID 220 (S): CB 63.375 63.375 63.488 -0.113 RESID 220 (S): H 8.275 8.275 8.473 -0.198 RESID 221 (G): N 110.973 110.973 110.842 0.131 RESID 221 (G): C 173.962 173.962 174.103 -0.141 RESID 221 (G): CA 45.286 45.286 45.458 -0.172 RESID 221 (G): H 8.374 8.374 8.228 0.146 RESID 222 (S): N 115.516 115.516 118.431 -2.915 RESID 222 (S): HA 4.763 4.763 4.881 -0.118 RESID 222 (S): CA 56.407 56.407 56.012 0.395 RESID 222 (S): CB 63.993 63.993 65.091 -1.098 RESID 222 (S): H 8.155 8.155 7.967 0.188 RESID 223 (P): HA 4.417 4.417 4.530 -0.113 RESID 223 (P): CA 63.805 63.805 62.727 1.079 RESID 223 (P): CB 32.090 32.090 32.521 -0.431 RESID 224 (G): N 109.149 109.149 107.857 1.292 RESID 224 (G): C 173.813 173.813 174.329 -0.516 RESID 224 (G): CA 44.512 44.512 45.400 -0.888 RESID 224 (G): H 8.376 8.376 8.430 -0.054 RESID 225 (A): N 123.599 123.599 121.843 1.756 RESID 225 (A): C 177.341 177.341 176.201 1.140 RESID 225 (A): CA 51.878 51.878 51.585 0.293 RESID 225 (A): CB 19.169 19.169 20.099 -0.929 RESID 225 (A): H 7.959 7.959 7.410 0.549 RESID 226 (A): N 123.218 123.218 122.750 0.468 RESID 226 (A): HA 4.350 4.350 4.119 0.231 RESID 226 (A): C 177.520 177.520 176.687 0.833 RESID 226 (A): CA 52.535 52.535 52.654 -0.119 RESID 226 (A): CB 19.171 19.171 17.854 1.317 RESID 226 (A): H 8.169 8.169 8.274 -0.105 RESID 227 (I): N 120.086 120.086 119.414 0.672 RESID 227 (I): HA 4.201 4.201 4.008 0.193 RESID 227 (I): C 174.814 174.814 175.920 -1.106 RESID 227 (I): CA 60.929 60.929 61.557 -0.628 RESID 227 (I): CB 38.872 38.872 36.027 2.845 RESID 227 (I): H 8.037 8.037 7.939 0.098 RESID 228 (T): N 117.224 117.224 120.175 -2.951 RESID 228 (T): HA 4.203 4.203 4.190 0.013 RESID 228 (T): CA 57.108 57.108 62.465 -5.357 RESID 228 (T): CB 69.945 69.945 67.804 2.141 RESID 228 (T): H 7.775 7.775 8.232 -0.457 RESID 229 (P): HA 4.750 4.750 4.333 0.417 RESID 229 (P): CA 62.480 62.480 64.107 -1.627 RESID 229 (P): CB 33.995 33.995 32.239 1.756 RESID 230 (L): N 123.629 123.629 114.242 9.387 RESID 230 (L): CA 53.076 53.076 52.830 0.246 RESID 230 (L): CB 40.608 40.608 41.958 -1.350 RESID 230 (L): H 8.453 8.453 7.462 0.991 RESID 231 (P): HA 4.412 4.412 4.493 -0.081 RESID 231 (P): C 176.571 176.571 176.678 -0.107 RESID 231 (P): CA 63.225 63.225 64.314 -1.089 RESID 231 (P): CB 31.191 31.191 32.208 -1.017 RESID 232 (S): N 115.169 115.169 109.914 5.255 RESID 232 (S): HA 4.450 4.450 4.637 -0.187 RESID 232 (S): CA 58.604 58.604 58.241 0.363 RESID 232 (S): CB 63.962 63.962 63.832 0.130 RESID 232 (S): H 8.280 8.280 7.790 0.490 RESID 233 (T): N 115.155 115.155 114.542 0.613 RESID 233 (T): HA 4.351 4.351 4.284 0.067 RESID 233 (T): C 177.237 177.237 174.348 2.889 RESID 233 (T): CA 61.939 61.939 62.460 -0.521 RESID 233 (T): CB 68.986 68.986 69.030 -0.044 RESID 233 (T): H 8.096 8.096 7.712 0.384 RESID 234 (Q): N 122.040 122.040 120.981 1.059 RESID 234 (Q): HA 4.681 4.681 4.079 0.602 RESID 234 (Q): C 176.177 176.177 174.399 1.778 RESID 234 (Q): CA 55.861 55.861 56.151 -0.290 RESID 234 (Q): CB 28.583 28.583 27.570 1.013 RESID 234 (Q): H 8.256 8.256 8.300 -0.044 RESID 235 (N): N 119.506 119.506 122.075 -2.569 RESID 235 (N): HA 4.775 4.775 4.889 -0.114 RESID 235 (N): C 174.974 174.974 175.331 -0.357 RESID 235 (N): CA 53.191 53.191 52.644 0.547 RESID 235 (N): CB 38.511 38.511 38.690 -0.179 RESID 235 (N): H 8.346 8.346 8.362 -0.016 RESID 236 (G): N 109.378 109.378 111.953 -2.575 RESID 236 (G): CA 44.023 44.023 44.125 -0.102 RESID 236 (G): H 7.939 7.939 8.258 -0.319 RESID 237 (P): HA 4.336 4.336 4.182 0.154 RESID 237 (P): C 175.942 175.942 175.495 0.447 RESID 237 (P): CA 62.797 62.797 62.290 0.507 RESID 237 (P): CB 27.421 27.421 32.333 -4.912 RESID 238 (V): N 120.535 120.535 120.572 -0.037 RESID 238 (V): HA 4.195 4.195 3.994 0.201 RESID 238 (V): C 173.775 173.775 174.904 -1.129 RESID 238 (V): CA 61.173 61.173 62.270 -1.097 RESID 238 (V): CB 38.328 38.328 32.252 6.076 RESID 238 (V): H 7.986 7.986 8.212 -0.226 RESID 239 (F): N 123.522 123.522 127.348 -3.826 RESID 239 (F): HA 5.539 5.539 5.171 0.368 RESID 239 (F): C 174.207 174.207 175.085 -0.878 RESID 239 (F): CA 56.993 56.993 56.566 0.427 RESID 239 (F): CB 41.743 41.743 40.078 1.665 RESID 239 (F): H 8.927 8.927 8.659 0.268 RESID 240 (A): N 120.871 120.871 126.926 -6.055 RESID 240 (A): HA 5.352 5.352 5.410 -0.058 RESID 240 (A): C 174.639 174.639 175.703 -1.064 RESID 240 (A): CA 49.736 49.736 50.298 -0.562 RESID 240 (A): CB 23.480 23.480 22.264 1.216 RESID 240 (A): H 9.398 9.398 9.086 0.312 RESID 241 (K): N 121.227 121.227 124.956 -3.729 RESID 241 (K): HA 5.373 5.373 4.808 0.565 RESID 241 (K): C 176.772 176.772 175.878 0.894 RESID 241 (K): CA 53.128 53.128 54.897 -1.769 RESID 241 (K): CB 34.850 34.850 34.065 0.785 RESID 241 (K): H 8.947 8.947 8.669 0.278 RESID 242 (A): N 126.833 126.833 130.231 -3.398 RESID 242 (A): HA 4.764 4.764 4.593 0.171 RESID 242 (A): C 178.506 178.506 177.363 1.143 RESID 242 (A): CA 52.788 52.788 51.925 0.863 RESID 242 (A): CB 19.084 19.084 18.789 0.295 RESID 242 (A): H 9.373 9.373 8.793 0.580 RESID 243 (I): N 118.731 118.731 119.804 -1.073 RESID 243 (I): HA 4.454 4.454 4.267 0.187 RESID 243 (I): C 174.773 174.773 175.841 -1.068 RESID 243 (I): CA 60.613 60.613 60.888 -0.275 RESID 243 (I): CB 39.232 39.232 38.325 0.907 RESID 243 (I): H 8.933 8.933 8.120 0.813 RESID 244 (Q): N 121.616 121.616 120.299 1.317 RESID 244 (Q): HA 4.283 4.283 4.469 -0.186 RESID 244 (Q): C 172.815 172.815 175.332 -2.517 RESID 244 (Q): CA 54.750 54.750 53.933 0.817 RESID 244 (Q): CB 31.469 31.469 32.300 -0.831 RESID 244 (Q): H 7.438 7.438 7.776 -0.338 RESID 245 (K): N 124.215 124.215 123.958 0.257 RESID 245 (K): HA 3.962 3.962 4.316 -0.354 RESID 245 (K): C 175.679 175.679 176.394 -0.715 RESID 245 (K): CA 56.413 56.413 57.944 -1.531 RESID 245 (K): CB 32.847 32.847 33.013 -0.166 RESID 245 (K): H 8.318 8.318 8.533 -0.215 RESID 246 (R): N 127.327 127.327 123.339 3.988 RESID 246 (R): HA 4.221 4.221 4.610 -0.389 RESID 246 (R): CA 56.279 56.279 55.065 1.214 RESID 246 (R): CB 32.987 32.987 31.256 1.731 RESID 246 (R): H 9.248 9.248 8.869 0.379 RESID 249 (C): HA 4.260 4.260 4.242 0.018 RESID 249 (C): CA 55.886 55.886 57.288 -1.402 RESID 249 (C): CB 34.146 34.146 28.940 5.206 RESID 250 (A): HA 3.926 3.926 4.076 -0.150 RESID 250 (A): CA 54.344 54.344 54.377 -0.033 RESID 250 (A): CB 18.342 18.342 18.506 -0.164 RESID 251 (Y): N 110.618 110.618 111.725 -1.107 RESID 251 (Y): HA 4.489 4.489 4.679 -0.190 RESID 251 (Y): C 175.286 175.286 175.038 0.248 RESID 251 (Y): CA 56.137 56.137 54.908 1.229 RESID 251 (Y): CB 37.203 37.203 38.034 -0.831 RESID 251 (Y): H 7.037 7.037 7.078 -0.041 RESID 252 (D): N 121.835 121.835 122.506 -0.671 RESID 252 (D): HA 4.763 4.763 4.774 -0.011 RESID 252 (D): CA 52.351 52.351 55.210 -2.859 RESID 252 (D): CB 39.995 39.995 40.657 -0.662 RESID 252 (D): H 7.339 7.339 7.357 -0.018 RESID 253 (K): N 123.177 123.177 123.836 -0.659 RESID 253 (K): HA 4.270 4.270 4.376 -0.106 RESID 253 (K): C 177.724 177.724 177.522 0.202 RESID 253 (K): CA 57.036 57.036 57.711 -0.675 RESID 253 (K): H 8.396 8.396 8.338 0.058 RESID 254 (T): N 108.317 108.317 112.543 -4.226 RESID 254 (T): HA 4.517 4.517 4.370 0.147 RESID 254 (T): C 174.012 174.012 173.672 0.340 RESID 254 (T): CA 61.036 61.036 61.888 -0.852 RESID 254 (T): CB 69.307 69.307 68.466 0.841 RESID 254 (T): H 8.217 8.217 8.177 0.040 RESID 255 (A): N 124.762 124.762 124.323 0.439 RESID 255 (A): HA 4.524 4.524 4.931 -0.407 RESID 255 (A): C 176.630 176.630 175.697 0.933 RESID 255 (A): CA 51.352 51.352 50.597 0.755 RESID 255 (A): CB 20.135 20.135 20.572 -0.437 RESID 255 (A): H 7.096 7.096 7.643 -0.547 RESID 256 (L): N 124.379 124.379 124.115 0.264 RESID 256 (L): HA 4.328 4.328 4.579 -0.251 RESID 256 (L): C 176.007 176.007 175.663 0.344 RESID 256 (L): CA 53.502 53.502 54.054 -0.552 RESID 256 (L): CB 44.665 44.665 44.181 0.484 RESID 256 (L): H 8.889 8.889 7.955 0.934 RESID 257 (A): N 129.619 129.619 128.214 1.405 RESID 257 (A): HA 4.445 4.445 4.949 -0.504 RESID 257 (A): C 176.813 176.813 176.594 0.219 RESID 257 (A): CA 51.179 51.179 51.074 0.105 RESID 257 (A): CB 18.973 18.973 19.147 -0.174 RESID 257 (A): H 8.529 8.529 8.297 0.232 RESID 258 (L): N 119.300 119.300 125.272 -5.972 RESID 258 (L): HA 4.782 4.782 4.636 0.146 RESID 258 (L): CA 53.259 53.259 53.997 -0.738 RESID 258 (L): CB 45.972 45.972 44.737 1.235 RESID 258 (L): H 8.505 8.505 8.731 -0.226 RESID 259 (E): N 123.919 123.919 121.919 2.000 RESID 259 (E): HA 4.516 4.516 4.490 0.026 RESID 259 (E): C 175.795 175.795 174.982 0.813 RESID 259 (E): CA 52.896 52.896 53.888 -0.992 RESID 259 (E): H 8.943 8.943 8.550 0.393 RESID 260 (V): N 122.122 122.122 124.117 -1.995 RESID 260 (V): HA 2.923 2.923 4.231 -1.308 RESID 260 (V): C 177.964 177.964 177.305 0.659 RESID 260 (V): CA 65.417 65.417 63.878 1.539 RESID 260 (V): CB 30.668 30.668 31.100 -0.432 RESID 260 (V): H 8.956 8.956 8.559 0.397 RESID 261 (G): N 116.009 116.009 116.858 -0.849 RESID 261 (G): C 176.288 176.288 173.571 2.717 RESID 261 (G): CA 44.210 44.210 44.555 -0.345 RESID 261 (G): H 8.799 8.799 8.984 -0.185 RESID 262 (D): N 121.945 121.945 120.110 1.835 RESID 262 (D): HA 4.423 4.423 5.015 -0.592 RESID 262 (D): C 175.381 175.381 174.954 0.427 RESID 262 (D): CA 55.243 55.243 52.420 2.823 RESID 262 (D): CB 41.819 41.819 43.451 -1.632 RESID 262 (D): H 8.180 8.180 7.763 0.417 RESID 263 (I): N 121.452 121.452 121.370 0.082 RESID 263 (I): HA 4.707 4.707 4.598 0.109 RESID 263 (I): C 174.996 174.996 175.847 -0.851 RESID 263 (I): CA 59.289 59.289 59.205 0.084 RESID 263 (I): CB 36.987 36.987 38.501 -1.514 RESID 263 (I): H 8.460 8.460 8.360 0.100 RESID 264 (V): N 128.756 128.756 129.222 -0.466 RESID 264 (V): HA 4.309 4.309 4.124 0.185 RESID 264 (V): C 175.486 175.486 174.864 0.622 RESID 264 (V): CA 59.091 59.091 61.444 -2.353 RESID 264 (V): CB 34.541 34.541 31.852 2.689 RESID 264 (V): H 9.479 9.479 9.349 0.130 RESID 265 (K): N 128.101 128.101 130.055 -1.954 RESID 265 (K): HA 4.342 4.342 4.491 -0.149 RESID 265 (K): C 175.531 175.531 175.288 0.243 RESID 265 (K): CA 55.620 55.620 55.739 -0.119 RESID 265 (K): CB 33.149 33.149 32.433 0.716 RESID 265 (K): H 8.715 8.715 8.769 -0.054 RESID 266 (V): N 129.537 129.537 127.687 1.850 RESID 266 (V): HA 4.333 4.333 4.404 -0.071 RESID 266 (V): C 176.166 176.166 174.611 1.555 RESID 266 (V): CA 63.339 63.339 61.087 2.252 RESID 266 (V): CB 30.712 30.712 34.474 -3.762 RESID 266 (V): H 9.073 9.073 8.471 0.602 RESID 267 (T): N 120.020 120.020 122.776 -2.756 RESID 267 (T): HA 4.189 4.189 4.428 -0.239 RESID 267 (T): C 176.054 176.054 175.025 1.029 RESID 267 (T): CA 62.204 62.204 63.069 -0.865 RESID 267 (T): CB 68.200 68.200 69.748 -1.548 RESID 267 (T): H 9.130 9.130 8.344 0.786 RESID 268 (R): N 120.839 120.839 124.369 -3.530 RESID 268 (R): HA 4.236 4.236 4.576 -0.340 RESID 268 (R): CA 56.321 56.321 54.480 1.841 RESID 268 (R): CB 33.049 33.049 29.765 3.284 RESID 268 (R): H 7.631 7.631 7.637 -0.006 RESID 269 (M): N 125.443 125.443 125.579 -0.136 RESID 269 (M): C 174.392 174.392 175.422 -1.030 RESID 269 (M): H 8.532 8.532 8.548 -0.016 RESID 270 (N): N 119.125 119.125 123.750 -4.625 RESID 270 (N): HA 4.546 4.546 4.754 -0.208 RESID 270 (N): C 172.133 172.133 176.321 -4.188 RESID 270 (N): CA 53.639 53.639 53.993 -0.354 RESID 270 (N): CB 39.845 39.845 38.662 1.183 RESID 270 (N): H 6.631 6.631 9.245 -2.614 RESID 271 (I): N 122.532 122.532 115.105 7.427 RESID 271 (I): HA 4.417 4.417 3.671 0.746 RESID 271 (I): CA 63.348 63.348 64.146 -0.798 RESID 271 (I): CB 38.198 38.198 35.874 2.324 RESID 271 (I): H 8.565 8.565 8.387 0.178 RESID 272 (N): HA 4.527 4.527 4.578 -0.051 RESID 272 (N): C 176.259 176.259 176.430 -0.171 RESID 272 (N): CA 53.225 53.225 55.421 -2.196 RESID 272 (N): CB 37.565 37.565 38.970 -1.405 RESID 273 (G): N 107.043 107.043 104.089 2.954 RESID 273 (G): C 173.216 173.216 173.128 0.088 RESID 273 (G): CA 45.299 45.299 45.162 0.137 RESID 273 (G): H 8.086 8.086 7.895 0.191 RESID 274 (Q): N 120.624 120.624 122.343 -1.719 RESID 274 (Q): HA 4.551 4.551 4.590 -0.039 RESID 274 (Q): C 175.039 175.039 175.588 -0.549 RESID 274 (Q): CA 54.556 54.556 55.663 -1.107 RESID 274 (Q): CB 33.698 33.698 28.697 5.001 RESID 274 (Q): H 8.045 8.045 7.847 0.198 RESID 275 (W): N 125.596 125.596 125.197 0.399 RESID 275 (W): HA 4.588 4.588 4.669 -0.081 RESID 275 (W): C 172.832 172.832 175.589 -2.757 RESID 275 (W): CA 55.296 55.296 53.841 1.455 RESID 275 (W): CB 31.393 31.393 30.558 0.835 RESID 275 (W): H 8.484 8.484 8.596 -0.112 RESID 276 (E): N 119.012 119.012 121.953 -2.941 RESID 276 (E): HA 5.190 5.190 5.528 -0.338 RESID 276 (E): C 176.553 176.553 175.985 0.568 RESID 276 (E): CA 54.288 54.288 54.909 -0.621 RESID 276 (E): CB 32.851 32.851 32.120 0.731 RESID 276 (E): H 8.643 8.643 8.958 -0.315 RESID 277 (G): N 111.364 111.364 112.714 -1.350 RESID 277 (G): C 170.707 170.707 172.103 -1.396 RESID 277 (G): CA 46.723 46.723 43.861 2.862 RESID 277 (G): H 9.072 9.072 8.661 0.411 RESID 278 (E): N 117.733 117.733 121.855 -4.122 RESID 278 (E): HA 5.748 5.748 5.094 0.654 RESID 278 (E): C 176.051 176.051 175.128 0.923 RESID 278 (E): CA 53.620 53.620 54.992 -1.372 RESID 278 (E): CB 33.742 33.742 32.362 1.380 RESID 278 (E): H 8.810 8.810 8.350 0.460 RESID 279 (V): N 123.834 123.834 126.437 -2.603 RESID 279 (V): HA 4.404 4.404 4.412 -0.008 RESID 279 (V): C 175.289 175.289 175.209 0.080 RESID 279 (V): CA 61.166 61.166 61.146 0.020 RESID 279 (V): CB 34.123 34.123 34.984 -0.862 RESID 279 (V): H 8.887 8.887 9.167 -0.280 RESID 280 (N): N 126.025 126.025 126.679 -0.654 RESID 280 (N): HA 4.435 4.435 4.439 -0.004 RESID 280 (N): C 175.205 175.205 175.640 -0.435 RESID 280 (N): CA 45.615 45.615 53.785 -8.170 RESID 280 (N): CB 37.386 37.386 37.499 -0.113 RESID 280 (N): H 9.322 9.322 9.305 0.017 RESID 281 (G): N 104.588 104.588 102.775 1.813 RESID 281 (G): C 173.944 173.944 173.796 0.148 RESID 281 (G): CA 45.224 45.224 45.033 0.191 RESID 281 (G): H 8.768 8.768 8.365 0.403 RESID 282 (R): N 122.567 122.567 122.977 -0.410 RESID 282 (R): HA 4.559 4.559 4.547 0.012 RESID 282 (R): C 174.350 174.350 174.477 -0.127 RESID 282 (R): CA 54.933 54.933 55.130 -0.197 RESID 282 (R): CB 31.765 31.765 31.945 -0.180 RESID 282 (R): H 8.149 8.149 7.858 0.291 RESID 283 (K): N 121.565 121.565 124.097 -2.532 RESID 283 (K): HA 5.584 5.584 5.587 -0.003 RESID 283 (K): CA 54.143 54.143 54.704 -0.561 RESID 283 (K): CB 36.040 36.040 34.805 1.235 RESID 283 (K): H 8.424 8.424 8.610 -0.186 RESID 284 (G): C 173.006 173.006 172.623 0.383 RESID 284 (G): CA 45.886 45.886 45.118 0.768 RESID 285 (L): N 119.673 119.673 121.644 -1.971 RESID 285 (L): HA 5.718 5.718 5.545 0.173 RESID 285 (L): C 178.657 178.657 176.459 2.198 RESID 285 (L): CA 53.656 53.656 54.115 -0.459 RESID 285 (L): CB 44.813 44.813 43.309 1.504 RESID 285 (L): H 8.734 8.734 8.798 -0.064 RESID 286 (F): N 118.785 118.785 120.711 -1.926 RESID 286 (F): HA 4.521 4.521 5.106 -0.585 RESID 286 (F): CA 57.592 57.592 54.430 3.162 RESID 286 (F): CB 40.669 40.669 39.853 0.816 RESID 286 (F): H 9.120 9.120 8.859 0.261 RESID 287 (P): HA 4.385 4.385 4.691 -0.306 RESID 287 (P): CA 62.814 62.814 62.060 0.754 RESID 287 (P): CB 32.133 32.133 31.943 0.190 RESID 288 (F): C 174.837 174.837 174.900 -0.063 RESID 288 (F): CA 59.020 59.020 58.308 0.712 RESID 288 (F): CB 34.987 34.987 37.172 -2.185 RESID 289 (T): N 107.865 107.865 108.022 -0.157 RESID 289 (T): HA 3.589 3.589 3.922 -0.333 RESID 289 (T): C 176.125 176.125 175.025 1.100 RESID 289 (T): CA 62.243 62.243 62.490 -0.247 RESID 289 (T): CB 69.365 69.365 68.675 0.690 RESID 289 (T): H 6.453 6.453 7.444 -0.991 RESID 290 (H): N 119.462 119.462 118.861 0.601 RESID 290 (H): HA 4.196 4.196 4.780 -0.584 RESID 290 (H): C 175.165 175.165 173.828 1.337 RESID 290 (H): CA 57.635 57.635 57.242 0.393 RESID 290 (H): CB 29.840 29.840 31.901 -2.061 RESID 290 (H): H 7.835 7.835 7.818 0.017 RESID 291 (V): N 110.050 110.050 113.253 -3.203 RESID 291 (V): HA 5.445 5.445 5.162 0.283 RESID 291 (V): C 173.386 173.386 174.857 -1.471 RESID 291 (V): CA 57.794 57.794 59.049 -1.255 RESID 291 (V): CB 35.784 35.784 35.173 0.611 RESID 291 (V): H 7.562 7.562 7.352 0.210 RESID 292 (K): N 119.445 119.445 121.035 -1.590 RESID 292 (K): HA 4.857 4.857 4.806 0.051 RESID 292 (K): C 176.512 176.512 175.495 1.017 RESID 292 (K): CA 54.647 54.647 54.790 -0.143 RESID 292 (K): CB 35.665 35.665 36.779 -1.115 RESID 292 (K): H 8.753 8.753 8.286 0.467 RESID 293 (I): N 128.707 128.707 123.970 4.737 RESID 293 (I): HA 4.509 4.509 4.414 0.095 RESID 293 (I): C 175.666 175.666 176.654 -0.988 RESID 293 (I): CA 62.563 62.563 62.585 -0.022 RESID 293 (I): CB 38.076 38.076 38.528 -0.452 RESID 293 (I): H 9.107 9.107 8.793 0.314 RESID 294 (F): N 126.638 126.638 126.814 -0.176 RESID 294 (F): HA 4.898 4.898 4.919 -0.021 RESID 294 (F): C 175.838 175.838 174.075 1.763 RESID 294 (F): CA 56.335 56.335 56.178 0.157 RESID 294 (F): CB 41.196 41.196 40.704 0.492 RESID 294 (F): H 8.716 8.716 8.447 0.269 RESID 295 (D): N 122.961 122.961 121.674 1.287 RESID 295 (D): HA 5.003 5.003 4.730 0.273 RESID 295 (D): CA 50.602 50.602 52.537 -1.935 RESID 295 (D): CB 40.754 40.754 41.181 -0.427 RESID 295 (D): H 8.418 8.418 8.680 -0.262 RESID 296 (P): HA 4.524 4.524 4.167 0.357 RESID 296 (P): C 176.807 176.807 177.099 -0.292 RESID 296 (P): CA 62.987 62.987 64.448 -1.460 RESID 296 (P): CB 32.033 32.033 32.015 0.018 RESID 297 (Q): N 120.729 120.729 115.733 4.996 RESID 297 (Q): HA 4.274 4.274 4.140 0.134 RESID 297 (Q): CA 56.427 56.427 55.131 1.296 RESID 297 (Q): CB 28.819 28.819 29.043 -0.224 RESID 297 (Q): H 8.551 8.551 8.050 0.501 RESID 299 (P): C 176.936 176.936 175.173 1.763 RESID 299 (P): CA 63.406 63.406 63.090 0.316 RESID 299 (P): CB 31.421 31.421 32.118 -0.697 RESID 300 (D): N 119.609 119.609 119.198 0.411 RESID 300 (D): C 176.344 176.344 175.634 0.710 RESID 300 (D): CA 54.178 54.178 53.275 0.903 RESID 300 (D): CB 40.661 40.661 42.289 -1.628 RESID 300 (D): H 8.239 8.239 7.599 0.640 RESID 301 (E): N 120.462 120.462 118.163 2.299 RESID 301 (E): CA 56.188 56.188 57.702 -1.514 RESID 301 (E): CB 29.507 29.507 29.132 0.375 RESID 301 (E): H 8.084 8.084 8.618 -0.534 N HA C CA CB H RESID 3 (S): ----- 0.285 -1.754 -1.980 0.668 ----- RESID 4 (A): 0.694 -0.282 ----- 1.476 1.823 0.066 RESID 5 (R): -2.497 0.003 0.925 1.175 1.255 0.939 RESID 6 (F): -6.792 0.022 -1.039 0.478 -0.774 -0.098 RESID 7 (D): -1.774 0.086 ----- -2.097 -0.098 0.252 RESID 8 (S): ----- -0.485 0.905 2.424 0.265 ----- RESID 9 (S): -1.521 -0.159 2.013 0.743 -0.323 -0.182 RESID 10 (D): -2.587 0.128 -2.859 -2.382 -1.723 -0.501 RESID 11 (R): -0.082 -1.167 -0.774 -0.225 13.546 -0.558 RESID 12 (S): -0.509 0.407 1.082 1.452 0.444 0.152 RESID 13 (A): -0.803 -0.053 0.654 -0.223 -0.478 -0.267 RESID 14 (W): -4.253 0.106 -0.447 0.099 1.875 -0.543 RESID 15 (Y): -2.159 0.633 0.284 -1.530 -1.395 0.687 RESID 16 (M): 0.609 0.075 ----- -0.454 8.802 0.488 RESID 17 (G): ----- ----- ----- 0.276 ----- ----- RESID 18 (P): ----- 0.248 0.483 0.207 -0.986 ----- RESID 19 (V): 4.135 -0.283 1.529 1.609 -2.657 0.163 RESID 20 (S): 6.625 -0.688 ----- 1.632 0.039 0.583 RESID 21 (R): 1.115 -0.491 -0.454 -0.927 0.512 0.432 RESID 22 (Q): -1.939 -0.059 ----- 0.384 1.327 -0.328 RESID 23 (E): 2.167 -0.049 0.506 0.350 2.523 -0.308 RESID 24 (A): -0.160 -0.142 -0.722 0.167 -0.284 0.438 RESID 25 (Q): -1.381 -0.099 -1.291 1.063 0.550 -0.088 RESID 26 (T): 1.383 -0.281 1.743 3.197 0.076 0.200 RESID 27 (R): 1.233 -0.259 0.466 1.360 -0.713 0.645 RESID 28 (L): -3.984 -0.118 0.914 1.225 2.143 0.040 RESID 29 (Q): 0.583 -0.364 1.331 1.391 0.042 0.614 RESID 30 (G): 4.309 ----- 0.997 0.189 ----- 0.944 RESID 31 (Q): -1.173 0.171 0.616 -1.706 0.440 -0.288 RESID 32 (R): 3.807 -0.003 -0.316 -0.124 -0.099 0.402 RESID 33 (H): 0.798 -0.110 0.401 -1.464 -1.514 -0.009 RESID 34 (G): -1.140 ----- 2.400 1.033 ----- 0.553 RESID 35 (M): 1.815 0.690 -1.011 -1.530 -0.562 0.955 RESID 36 (F): 6.596 0.379 -0.860 0.165 2.570 0.648 RESID 37 (L): -1.840 -0.578 -0.725 0.719 -0.670 0.633 RESID 38 (V): -2.505 0.818 -1.843 -0.798 0.820 0.481 RESID 39 (R): -2.959 0.403 0.961 -0.650 2.094 1.372 RESID 40 (D): 2.387 -0.342 0.407 0.678 -1.572 -0.190 RESID 41 (S): -5.428 0.109 ----- -1.415 0.327 -0.581 RESID 42 (S): 2.378 -0.064 ----- -0.035 0.670 1.651 RESID 43 (T): ----- -0.213 ----- 0.290 -0.074 ----- RESID 44 (C): ----- 0.212 ----- -4.057 11.494 ----- RESID 45 (P): ----- -0.199 1.095 -0.596 0.590 ----- RESID 46 (G): 0.620 ----- 0.528 0.115 ----- -0.431 RESID 47 (D): -1.157 0.242 0.620 -1.177 -0.552 0.167 RESID 48 (Y): 2.529 0.040 -2.108 0.286 0.517 -0.165 RESID 49 (V): -0.322 0.313 -0.258 -1.095 0.756 0.937 RESID 50 (L): -1.557 -0.329 -0.520 -0.334 1.605 0.143 RESID 51 (S): 2.660 0.823 -0.607 1.148 1.360 0.256 RESID 52 (V): -4.544 0.583 -0.429 -1.208 1.882 -0.092 RESID 53 (S): -1.696 -0.344 0.311 -0.022 -0.180 -0.155 RESID 54 (E): 7.010 -0.122 0.024 1.245 -1.606 0.679 RESID 55 (N): 9.755 0.038 -0.248 -1.529 -0.686 0.196 RESID 56 (S): -0.140 -0.673 0.062 -0.341 -4.365 1.937 RESID 57 (R): 2.986 0.250 1.032 -2.958 -0.365 -0.443 RESID 58 (V): 0.976 -0.102 1.032 1.143 1.703 0.233 RESID 59 (S): 1.849 -0.020 -1.097 -0.691 2.150 0.196 RESID 60 (H): -4.834 0.167 0.474 -0.575 2.552 -0.294 RESID 61 (Y): -0.346 -0.165 ----- 0.624 1.012 0.042 RESID 62 (I): ----- 0.007 -0.618 0.221 -0.428 ----- RESID 63 (I): -1.044 0.169 1.246 -0.426 1.019 0.586 RESID 64 (N): -4.419 -0.309 0.717 0.229 1.397 0.728 RESID 65 (S): 2.817 -0.062 -0.249 0.160 -0.102 -0.087 RESID 66 (L): -1.741 -0.013 ----- 0.321 -0.013 0.100 RESID 68 (N): ----- -0.248 -1.073 0.387 -1.031 ----- RESID 69 (R): -2.763 0.059 ----- 0.296 -0.274 0.591 RESID 70 (R): 0.598 -0.551 0.889 1.567 -2.472 -0.540 RESID 71 (F): -2.803 -0.010 -1.050 1.271 2.115 0.311 RESID 72 (K): -4.211 0.615 -1.682 -0.354 3.548 0.592 RESID 73 (I): -4.288 0.154 -0.601 -1.464 1.817 0.271 RESID 74 (G): -0.191 ----- 0.385 1.542 ----- -0.203 RESID 75 (D): 10.243 0.541 0.569 -2.198 0.562 0.402 RESID 76 (Q): 0.722 ----- -0.902 -1.188 1.366 0.665 RESID 77 (E): -1.138 ----- 0.346 -0.884 2.283 -0.403 RESID 78 (F): -3.545 -0.051 -0.510 0.413 3.221 1.036 RESID 79 (D): 0.849 -0.109 -1.257 0.215 0.432 0.371 RESID 80 (H): -2.465 -0.027 0.217 -0.857 0.856 0.135 RESID 81 (L): -0.164 -0.328 ----- -1.073 -0.429 -0.199 RESID 82 (P): ----- -0.136 -0.903 2.334 0.119 ----- RESID 83 (A): 5.180 -0.077 1.081 1.346 -0.447 1.053 RESID 84 (L): 6.490 -1.052 -0.363 1.329 1.696 -0.188 RESID 85 (L): -1.863 -0.378 0.114 0.258 0.132 0.327 RESID 86 (E): -2.242 -0.523 3.574 1.712 0.133 0.661 RESID 87 (F): 2.297 -0.217 2.990 2.619 -0.059 0.591 RESID 88 (Y): -2.459 0.663 -2.343 3.077 -0.498 -0.395 RESID 89 (K): -0.086 0.410 1.786 1.166 2.215 -0.737 RESID 90 (I): -0.920 0.018 -1.422 -0.891 1.783 -0.531 RESID 91 (H): -1.680 0.117 -2.211 -2.356 -0.956 -0.129 RESID 92 (Y): 1.735 -0.230 1.135 0.351 3.730 0.314 RESID 93 (L): 3.194 0.120 -1.602 -1.425 -3.021 -0.290 RESID 94 (D): 4.871 0.234 -0.592 1.499 0.328 0.304 RESID 95 (T): -8.915 -0.336 0.626 -0.554 1.716 0.249 RESID 96 (T): 1.714 0.330 0.043 -0.476 0.506 0.667 RESID 97 (T): 1.132 0.621 1.465 0.394 -1.044 -0.955 RESID 98 (L): -5.878 0.039 1.006 4.038 0.482 0.853 RESID 99 (I): -0.226 0.149 -0.867 0.730 1.465 0.804 RESID 100 (E): -0.158 ----- ----- -0.485 0.506 -0.363 RESID 101 (P): ----- 1.486 -0.272 -8.821 -0.183 ----- RESID 102 (A): 1.492 0.129 ----- -0.195 -0.629 0.315 RESID 103 (P): ----- -0.062 ----- -0.319 0.474 ----- RESID 104 (R): ----- -0.095 ----- 0.358 ----- ----- RESID 106 (P): ----- ----- -1.069 -4.391 -1.172 ----- RESID 107 (S): 7.064 ----- ----- 5.050 0.309 0.033 RESID 109 (P): ----- ----- 0.098 -0.415 -0.408 ----- RESID 110 (M): -1.147 ----- 1.586 -1.356 -0.158 -0.374 RESID 111 (G): 2.662 ----- 2.985 0.231 ----- 0.472 RESID 112 (S): -1.921 ----- ----- -2.947 -1.119 -0.500 RESID 113 (V): ----- ----- 1.308 ----- ----- ----- RESID 114 (S): -1.037 ----- -0.919 -0.660 -1.044 0.297 RESID 115 (A): 1.805 ----- ----- -0.832 -0.209 -0.021 RESID 119 (P): ----- ----- 0.160 ----- ----- ----- RESID 120 (T): -5.059 ----- -0.036 -1.352 0.279 -0.225 RESID 121 (A): 1.195 ----- ----- -0.321 -0.809 0.231 RESID 122 (E): ----- ----- 0.956 ----- ----- ----- RESID 123 (D): 0.657 ----- 2.017 -0.872 0.084 -0.370 RESID 124 (N): -2.009 ----- 0.800 0.485 -1.627 -0.012 RESID 125 (L): 1.209 ----- -0.176 -1.308 0.592 -0.908 RESID 126 (E): 2.160 ----- -0.458 -1.487 0.039 0.381 RESID 127 (Y): 2.054 ----- 2.080 -1.040 1.474 0.210 RESID 128 (V): -12.736 ----- -1.076 -2.125 -0.485 -0.083 RESID 129 (R): -2.970 ----- 1.196 -0.835 -0.188 0.864 RESID 130 (T): 3.948 ----- ----- -0.232 -0.905 0.630 RESID 131 (L): -1.096 ----- -1.297 0.253 0.702 0.808 RESID 132 (Y): -5.685 ----- -1.223 -4.796 2.060 -0.388 RESID 133 (D): -1.617 ----- 1.661 -0.907 1.281 0.022 RESID 134 (F): -2.308 ----- ----- -1.790 0.008 1.420 RESID 136 (G): ----- ----- -2.934 ----- ----- ----- RESID 137 (N): 2.547 ----- 0.782 -9.442 ----- 1.242 RESID 138 (D): 2.060 ----- 2.508 -0.215 ----- 0.286 RESID 139 (A): 2.881 ----- -0.072 0.745 -1.503 0.045 RESID 140 (E): -3.277 ----- 1.102 -1.836 -1.430 0.150 RESID 141 (D): 2.069 ----- 1.185 1.649 -1.683 -0.274 RESID 142 (L): 1.162 ----- ----- -2.110 -1.163 1.288 RESID 143 (P): ----- ----- 2.308 ----- ----- ----- RESID 144 (F): -5.958 ----- -0.255 0.739 -0.256 1.395 RESID 145 (K): 1.615 ----- -1.243 -1.178 -1.138 0.811 RESID 146 (K): 3.892 ----- ----- 0.846 -0.435 0.207 RESID 147 (G): ----- ----- 0.824 ----- ----- ----- RESID 148 (E): 1.052 ----- -0.088 2.117 -0.587 0.253 RESID 149 (I): -1.786 ----- 1.417 -1.073 -1.463 -0.229 RESID 150 (L): 2.169 ----- ----- -0.735 -1.725 -0.199 RESID 151 (V): ----- ----- -0.082 ----- ----- ----- RESID 152 (I): -3.662 ----- ----- -1.477 -0.572 0.246 RESID 153 (I): -1.676 ----- 1.608 ----- ----- ----- RESID 154 (E): 0.273 ----- -0.786 0.941 0.558 -0.277 RESID 155 (K): -2.361 ----- ----- 0.371 -0.709 0.021 RESID 157 (E): ----- ----- -0.409 -0.483 1.204 ----- RESID 158 (E): -2.861 ----- 1.643 0.775 -0.379 -0.135 RESID 159 (Q): -6.531 ----- 0.082 -3.239 -1.409 -0.005 RESID 160 (W): 2.703 ----- -1.582 0.237 -0.697 -0.710 RESID 161 (W): -0.473 ----- -1.369 -2.519 1.204 -1.025 RESID 162 (S): -4.473 ----- 1.003 -1.321 0.697 -0.145 RESID 163 (A): 2.595 ----- ----- 0.096 3.122 0.570 RESID 164 (R): -3.301 ----- 0.029 -1.442 3.684 0.261 RESID 165 (N): 1.408 ----- 1.121 -3.926 0.103 -0.422 RESID 166 (K): -2.143 ----- -0.365 0.261 -0.856 -0.560 RESID 167 (D): 1.656 ----- -0.632 -0.566 -0.006 -0.682 RESID 168 (G): 0.033 ----- 0.042 -0.454 ----- 0.004 RESID 169 (R): 3.862 ----- ----- 0.007 -1.636 0.188 RESID 170 (V): ----- ----- 2.505 ----- ----- ----- RESID 171 (G): -1.110 ----- -1.388 0.568 ----- 0.392 RESID 172 (M): -2.649 ----- 1.373 -2.999 -3.230 0.064 RESID 173 (I): -3.840 ----- ----- -1.857 0.144 0.312 RESID 174 (P): ----- ----- -0.998 5.056 -1.513 ----- RESID 175 (V): 3.692 ----- ----- -7.874 ----- -0.488 RESID 176 (P): ----- ----- -0.486 ----- ----- ----- RESID 177 (Y): 1.302 ----- -0.423 0.257 -1.161 0.244 RESID 178 (V): -4.213 ----- -2.525 -0.988 0.194 0.397 RESID 179 (E): -1.728 ----- 0.164 -3.027 2.497 0.379 RESID 180 (K): 3.312 ----- -0.464 0.517 -0.881 0.838 RESID 181 (L): 0.027 ----- -0.550 -2.396 -1.333 -0.532 RESID 182 (V): 7.394 ----- 1.482 -1.156 1.726 0.174 RESID 183 (R): 1.313 ----- ----- 2.559 -2.160 0.706 RESID 184 (S): ----- ----- -0.790 ----- ----- ----- RESID 185 (S): 3.721 ----- ----- 2.190 5.960 -0.165 RESID 190 (H): ----- ----- 1.586 -1.527 5.701 ----- RESID 191 (G): -0.379 ----- -1.057 0.389 ----- 0.951 RESID 192 (N): -0.182 -0.544 0.970 4.035 ----- -1.261 RESID 193 (R): 0.776 ----- ----- ----- ----- 0.583 RESID 197 (S): ----- 0.174 0.234 -0.943 0.293 ----- RESID 198 (Y): -4.107 -0.031 -0.376 -0.337 1.363 -0.919 RESID 199 (G): -0.938 ----- -0.749 -0.712 ----- -0.127 RESID 200 (I): 2.528 ----- ----- 0.002 -1.520 0.123 RESID 201 (P): ----- ----- 0.513 -9.425 -3.150 ----- RESID 202 (E): 2.318 ----- ----- 9.397 0.788 0.305 RESID 203 (P): ----- ----- ----- 0.052 0.193 ----- RESID 204 (A): -5.291 -0.288 ----- 0.310 0.205 -0.050 RESID 205 (H): -7.102 ----- -1.239 ----- ----- -0.139 RESID 206 (A): -1.703 0.102 ----- -12.875 1.687 -0.346 RESID 207 (Y): 2.041 0.160 ----- -6.967 2.315 0.122 RESID 208 (A): ----- -0.266 0.337 -0.820 -0.603 ----- RESID 209 (Q): -0.422 ----- ----- 8.362 3.284 -0.108 RESID 210 (P): ----- 0.165 ----- -1.023 ----- ----- RESID 211 (Q): ----- 0.278 ----- -0.571 1.986 ----- RESID 212 (T): ----- ----- 1.791 ----- 1.183 ----- RESID 213 (T): -9.186 ----- ----- -3.528 -0.072 -0.223 RESID 214 (T): 4.624 ----- ----- -1.161 -1.949 0.467 RESID 215 (P): ----- -0.258 -0.507 0.544 -0.539 ----- RESID 216 (L): -3.804 ----- ----- -4.373 2.171 -0.640 RESID 217 (P): ----- -0.058 0.449 -0.284 -0.060 ----- RESID 218 (A): -1.021 -0.240 1.416 1.068 -0.227 0.337 RESID 219 (V): -0.121 -0.268 ----- 1.273 -0.265 0.060 RESID 220 (S): 1.261 -0.053 ----- -0.581 -0.113 -0.198 RESID 221 (G): 0.131 ----- -0.141 -0.172 ----- 0.146 RESID 222 (S): -2.915 -0.118 ----- 0.395 -1.098 0.188 RESID 223 (P): ----- -0.113 ----- 1.079 -0.431 ----- RESID 224 (G): 1.292 ----- -0.516 -0.888 ----- -0.054 RESID 225 (A): 1.756 ----- 1.140 0.293 -0.929 0.549 RESID 226 (A): 0.468 0.231 0.833 -0.119 1.317 -0.105 RESID 227 (I): 0.672 0.193 -1.106 -0.628 2.845 0.098 RESID 228 (T): -2.951 0.013 ----- -5.357 2.141 -0.457 RESID 229 (P): ----- 0.417 ----- -1.627 1.756 ----- RESID 230 (L): 9.387 ----- ----- 0.246 -1.350 0.991 RESID 231 (P): ----- -0.081 -0.107 -1.089 -1.017 ----- RESID 232 (S): 5.255 -0.187 ----- 0.363 0.130 0.490 RESID 233 (T): 0.613 0.067 2.889 -0.521 -0.044 0.384 RESID 234 (Q): 1.059 0.602 1.778 -0.290 1.013 -0.044 RESID 235 (N): -2.569 -0.114 -0.357 0.547 -0.179 -0.016 RESID 236 (G): -2.575 ----- ----- -0.102 ----- -0.319 RESID 237 (P): ----- 0.154 0.447 0.507 -4.912 ----- RESID 238 (V): -0.037 0.201 -1.129 -1.097 6.076 -0.226 RESID 239 (F): -3.826 0.368 -0.878 0.427 1.665 0.268 RESID 240 (A): -6.055 -0.058 -1.064 -0.562 1.216 0.312 RESID 241 (K): -3.729 0.565 0.894 -1.769 0.785 0.278 RESID 242 (A): -3.398 0.171 1.143 0.863 0.295 0.580 RESID 243 (I): -1.073 0.187 -1.068 -0.275 0.907 0.813 RESID 244 (Q): 1.317 -0.186 -2.517 0.817 -0.831 -0.338 RESID 245 (K): 0.257 -0.354 -0.715 -1.531 -0.166 -0.215 RESID 246 (R): 3.988 -0.389 ----- 1.214 1.731 0.379 RESID 249 (C): ----- 0.018 ----- -1.402 5.206 ----- RESID 250 (A): ----- -0.150 ----- -0.033 -0.164 ----- RESID 251 (Y): -1.107 -0.190 0.248 1.229 -0.831 -0.041 RESID 252 (D): -0.671 -0.011 ----- -2.859 -0.662 -0.018 RESID 253 (K): -0.659 -0.106 0.202 -0.675 ----- 0.058 RESID 254 (T): -4.226 0.147 0.340 -0.852 0.841 0.040 RESID 255 (A): 0.439 -0.407 0.933 0.755 -0.437 -0.547 RESID 256 (L): 0.264 -0.251 0.344 -0.552 0.484 0.934 RESID 257 (A): 1.405 -0.504 0.219 0.105 -0.174 0.232 RESID 258 (L): -5.972 0.146 ----- -0.738 1.235 -0.226 RESID 259 (E): 2.000 0.026 0.813 -0.992 ----- 0.393 RESID 260 (V): -1.995 -1.308 0.659 1.539 -0.432 0.397 RESID 261 (G): -0.849 ----- 2.717 -0.345 ----- -0.185 RESID 262 (D): 1.835 -0.592 0.427 2.823 -1.632 0.417 RESID 263 (I): 0.082 0.109 -0.851 0.084 -1.514 0.100 RESID 264 (V): -0.466 0.185 0.622 -2.353 2.689 0.130 RESID 265 (K): -1.954 -0.149 0.243 -0.119 0.716 -0.054 RESID 266 (V): 1.850 -0.071 1.555 2.252 -3.762 0.602 RESID 267 (T): -2.756 -0.239 1.029 -0.865 -1.548 0.786 RESID 268 (R): -3.530 -0.340 ----- 1.841 3.284 -0.006 RESID 269 (M): -0.136 ----- -1.030 ----- ----- -0.016 RESID 270 (N): -4.625 -0.208 -4.188 -0.354 1.183 -2.614 RESID 271 (I): 7.427 0.746 ----- -0.798 2.324 0.178 RESID 272 (N): ----- -0.051 -0.171 -2.196 -1.405 ----- RESID 273 (G): 2.954 ----- 0.088 0.137 ----- 0.191 RESID 274 (Q): -1.719 -0.039 -0.549 -1.107 5.001 0.198 RESID 275 (W): 0.399 -0.081 -2.757 1.455 0.835 -0.112 RESID 276 (E): -2.941 -0.338 0.568 -0.621 0.731 -0.315 RESID 277 (G): -1.350 ----- -1.396 2.862 ----- 0.411 RESID 278 (E): -4.122 0.654 0.923 -1.372 1.380 0.460 RESID 279 (V): -2.603 -0.008 0.080 0.020 -0.862 -0.280 RESID 280 (N): -0.654 -0.004 -0.435 -8.170 -0.113 0.017 RESID 281 (G): 1.813 ----- 0.148 0.191 ----- 0.403 RESID 282 (R): -0.410 0.012 -0.127 -0.197 -0.180 0.291 RESID 283 (K): -2.532 -0.003 ----- -0.561 1.235 -0.186 RESID 284 (G): ----- ----- 0.383 0.768 ----- ----- RESID 285 (L): -1.971 0.173 2.198 -0.459 1.504 -0.064 RESID 286 (F): -1.926 -0.585 ----- 3.162 0.816 0.261 RESID 287 (P): ----- -0.306 ----- 0.754 0.190 ----- RESID 288 (F): ----- ----- -0.063 0.712 -2.185 ----- RESID 289 (T): -0.157 -0.333 1.100 -0.247 0.690 -0.991 RESID 290 (H): 0.601 -0.584 1.337 0.393 -2.061 0.017 RESID 291 (V): -3.203 0.283 -1.471 -1.255 0.611 0.210 RESID 292 (K): -1.590 0.051 1.017 -0.143 -1.115 0.467 RESID 293 (I): 4.737 0.095 -0.988 -0.022 -0.452 0.314 RESID 294 (F): -0.176 -0.021 1.763 0.157 0.492 0.269 RESID 295 (D): 1.287 0.273 ----- -1.935 -0.427 -0.262 RESID 296 (P): ----- 0.357 -0.292 -1.460 0.018 ----- RESID 297 (Q): 4.996 0.134 ----- 1.296 -0.224 0.501 RESID 299 (P): ----- ----- 1.763 0.316 -0.697 ----- RESID 300 (D): 0.411 ----- 0.710 0.903 -1.628 0.640 RESID 301 (E): 2.299 ----- ----- -1.514 0.375 -0.534 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 232 Average Difference: 0.251 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 198 Average Difference: -0.001 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 211 Average Difference: -0.130 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 2.250 ppm Count: 267 Average Difference: 0.353 +/- 2.227 ppm DATA CS_STAT_INFO CB RMS: 2.058 ppm Count: 242 Average Difference: -0.391 +/- 2.024 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 231 Average Difference: -0.137 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.505 0.016 RESID 2 (S): CA 58.326 58.326 58.001 0.325 RESID 2 (S): CB 64.062 64.062 64.175 -0.114 RESID 3 (S): HA 4.465 4.465 4.326 0.139 RESID 3 (S): C 173.887 173.887 174.558 -0.671 RESID 3 (S): CA 58.374 58.374 59.657 -1.283 RESID 3 (S): CB 63.920 63.920 63.602 0.318 RESID 4 (A): N 124.755 124.755 125.218 -0.463 RESID 4 (A): HA 4.547 4.547 4.565 -0.018 RESID 4 (A): CA 52.737 52.737 52.247 0.490 RESID 4 (A): CB 19.636 19.636 18.428 1.208 RESID 4 (A): H 8.244 8.244 7.381 0.863 RESID 5 (R): N 120.383 120.383 124.335 -3.952 RESID 5 (R): HA 4.524 4.524 4.759 -0.235 RESID 5 (R): C 175.611 175.611 174.703 0.908 RESID 5 (R): CA 56.082 56.082 55.108 0.974 RESID 5 (R): CB 30.695 30.695 29.718 0.977 RESID 5 (R): H 8.727 8.727 8.275 0.452 RESID 6 (F): N 115.159 115.159 121.273 -6.114 RESID 6 (F): HA 4.786 4.786 4.809 -0.023 RESID 6 (F): C 172.076 172.076 174.073 -1.997 RESID 6 (F): CA 56.640 56.640 55.435 1.205 RESID 6 (F): CB 40.378 40.378 41.085 -0.707 RESID 6 (F): H 7.536 7.536 7.928 -0.392 RESID 7 (D): N 121.846 121.846 120.704 1.142 RESID 7 (D): HA 4.846 4.846 4.560 0.286 RESID 7 (D): CA 52.327 52.327 53.326 -0.999 RESID 7 (D): CB 41.298 41.298 39.404 1.894 RESID 7 (D): H 9.062 9.062 8.701 0.361 RESID 8 (S): HA 3.950 3.950 4.394 -0.444 RESID 8 (S): C 174.705 174.705 174.077 0.628 RESID 8 (S): CA 61.937 61.937 58.735 3.202 RESID 8 (S): CB 62.260 62.260 61.743 0.517 RESID 9 (S): N 114.373 114.373 117.265 -2.892 RESID 9 (S): HA 4.529 4.529 4.779 -0.250 RESID 9 (S): C 175.089 175.089 173.414 1.675 RESID 9 (S): CA 59.851 59.851 58.960 0.891 RESID 9 (S): CB 64.246 64.246 64.423 -0.177 RESID 9 (S): H 8.722 8.722 8.668 0.054 RESID 10 (D): N 121.818 121.818 123.874 -2.056 RESID 10 (D): HA 4.730 4.730 4.569 0.161 RESID 10 (D): C 174.455 174.455 177.702 -3.247 RESID 10 (D): CA 52.432 52.432 54.565 -2.133 RESID 10 (D): CB 39.607 39.607 41.538 -1.931 RESID 10 (D): H 7.600 7.600 7.963 -0.363 RESID 11 (R): N 125.238 125.238 126.600 -1.362 RESID 11 (R): HA 1.936 1.936 3.009 -1.073 RESID 11 (R): C 176.916 176.916 177.507 -0.591 RESID 11 (R): CA 57.451 57.451 58.329 -0.878 RESID 11 (R): CB 43.014 43.014 29.276 13.738 RESID 11 (R): H 7.739 7.739 8.440 -0.701 RESID 12 (S): N 112.065 112.065 111.967 0.098 RESID 12 (S): HA 4.695 4.695 4.235 0.460 RESID 12 (S): C 175.092 175.092 174.534 0.558 RESID 12 (S): CA 60.785 60.785 59.455 1.330 RESID 12 (S): CB 62.889 62.889 62.312 0.577 RESID 12 (S): H 7.888 7.888 7.854 0.034 RESID 13 (A): N 122.249 122.249 124.266 -2.017 RESID 13 (A): HA 4.216 4.216 4.274 -0.058 RESID 13 (A): C 178.069 178.069 177.673 0.396 RESID 13 (A): CA 53.562 53.562 53.935 -0.373 RESID 13 (A): CB 19.339 19.339 19.697 -0.358 RESID 13 (A): H 7.418 7.418 7.658 -0.240 RESID 14 (W): N 107.433 107.433 112.013 -4.580 RESID 14 (W): HA 4.785 4.785 4.718 0.067 RESID 14 (W): C 175.286 175.286 175.845 -0.559 RESID 14 (W): CA 55.212 55.212 55.290 -0.078 RESID 14 (W): CB 32.776 32.776 31.299 1.477 RESID 14 (W): H 6.273 6.273 6.835 -0.562 RESID 15 (Y): N 122.315 122.315 124.727 -2.412 RESID 15 (Y): HA 5.436 5.436 4.852 0.584 RESID 15 (Y): C 175.325 175.325 174.608 0.717 RESID 15 (Y): CA 56.609 56.609 58.015 -1.406 RESID 15 (Y): CB 36.940 36.940 37.786 -0.847 RESID 15 (Y): H 8.221 8.221 7.659 0.562 RESID 16 (M): N 126.031 126.031 128.094 -2.063 RESID 16 (M): HA 4.462 4.462 4.421 0.041 RESID 16 (M): CA 53.046 53.046 52.567 0.479 RESID 16 (M): CB 41.114 41.114 33.168 7.946 RESID 16 (M): H 8.989 8.989 8.873 0.116 RESID 17 (G): CA 45.803 45.803 45.182 0.621 RESID 18 (P): HA 4.675 4.675 4.470 0.205 RESID 18 (P): C 175.943 175.943 175.722 0.221 RESID 18 (P): CA 63.647 63.647 63.358 0.289 RESID 18 (P): CB 29.276 29.276 30.573 -1.297 RESID 19 (V): N 126.159 126.159 123.435 2.724 RESID 19 (V): HA 4.011 4.011 4.350 -0.339 RESID 19 (V): C 175.812 175.812 174.528 1.284 RESID 19 (V): CA 62.355 62.355 60.453 1.901 RESID 19 (V): CB 33.468 33.468 36.087 -2.619 RESID 19 (V): H 7.851 7.851 7.654 0.197 RESID 20 (S): N 123.950 123.950 116.642 7.308 RESID 20 (S): HA 4.453 4.453 4.958 -0.505 RESID 20 (S): CA 57.631 57.631 56.870 0.761 RESID 20 (S): CB 65.951 65.951 65.535 0.416 RESID 20 (S): H 8.800 8.800 8.140 0.660 RESID 21 (R): N 123.461 123.461 121.399 2.062 RESID 21 (R): HA 3.489 3.489 4.073 -0.584 RESID 21 (R): C 178.164 178.164 178.665 -0.501 RESID 21 (R): CA 60.025 60.025 60.923 -0.898 RESID 21 (R): CB 30.334 30.334 29.796 0.538 RESID 21 (R): H 9.307 9.307 8.785 0.522 RESID 22 (Q): N 116.591 116.591 118.373 -1.782 RESID 22 (Q): HA 4.008 4.008 4.120 -0.112 RESID 22 (Q): CA 59.095 59.095 59.321 -0.226 RESID 22 (Q): CB 29.249 29.249 28.221 1.028 RESID 22 (Q): H 8.394 8.394 8.699 -0.305 RESID 23 (E): N 122.191 122.191 120.012 2.179 RESID 23 (E): HA 4.037 4.037 4.070 -0.033 RESID 23 (E): C 178.986 178.986 178.669 0.317 RESID 23 (E): CA 59.081 59.081 59.262 -0.181 RESID 23 (E): CB 31.896 31.896 28.636 3.260 RESID 23 (E): H 8.106 8.106 8.637 -0.531 RESID 24 (A): N 121.964 121.964 121.509 0.455 RESID 24 (A): HA 3.762 3.762 3.930 -0.168 RESID 24 (A): C 178.653 178.653 179.443 -0.790 RESID 24 (A): CA 55.480 55.480 55.310 0.170 RESID 24 (A): CB 18.049 18.049 18.509 -0.460 RESID 24 (A): H 8.732 8.732 8.282 0.450 RESID 25 (Q): N 116.229 116.229 118.104 -1.875 RESID 25 (Q): HA 3.950 3.950 4.032 -0.082 RESID 25 (Q): C 177.442 177.442 178.306 -0.864 RESID 25 (Q): CA 59.651 59.651 58.807 0.844 RESID 25 (Q): CB 29.308 29.308 28.570 0.738 RESID 25 (Q): H 8.391 8.391 8.335 0.056 RESID 26 (T): N 115.105 115.105 113.975 1.130 RESID 26 (T): HA 3.920 3.920 4.123 -0.203 RESID 26 (T): C 176.835 176.835 176.595 0.240 RESID 26 (T): CA 66.335 66.335 64.927 1.408 RESID 26 (T): CB 68.876 68.876 68.737 0.139 RESID 26 (T): H 8.223 8.223 8.292 -0.069 RESID 27 (R): N 119.096 119.096 116.963 2.133 RESID 27 (R): HA 4.047 4.047 4.299 -0.252 RESID 27 (R): C 177.245 177.245 176.696 0.549 RESID 27 (R): CA 58.528 58.528 57.626 0.902 RESID 27 (R): CB 30.184 30.184 30.820 -0.636 RESID 27 (R): H 8.093 8.093 7.767 0.326 RESID 28 (L): N 114.602 114.602 115.831 -1.229 RESID 28 (L): HA 4.325 4.325 4.547 -0.222 RESID 28 (L): C 177.197 177.197 176.509 0.688 RESID 28 (L): CA 55.143 55.143 54.406 0.738 RESID 28 (L): CB 44.902 44.902 43.533 1.369 RESID 28 (L): H 7.438 7.438 7.765 -0.327 RESID 29 (Q): N 121.312 121.312 121.225 0.087 RESID 29 (Q): HA 3.856 3.856 4.206 -0.350 RESID 29 (Q): C 178.048 178.048 176.848 1.200 RESID 29 (Q): CA 57.691 57.691 56.984 0.707 RESID 29 (Q): CB 27.293 27.293 28.204 -0.911 RESID 29 (Q): H 8.250 8.250 8.280 -0.030 RESID 30 (G): N 116.768 116.768 114.758 2.010 RESID 30 (G): C 174.914 174.914 174.560 0.354 RESID 30 (G): CA 45.491 45.491 45.532 -0.042 RESID 30 (G): H 9.135 9.135 8.424 0.711 RESID 31 (Q): N 117.979 117.979 119.241 -1.262 RESID 31 (Q): HA 4.329 4.329 4.469 -0.140 RESID 31 (Q): C 177.174 177.174 177.136 0.038 RESID 31 (Q): CA 53.910 53.910 54.502 -0.592 RESID 31 (Q): CB 29.574 29.574 29.951 -0.377 RESID 31 (Q): H 7.695 7.695 7.719 -0.024 RESID 32 (R): N 123.918 123.918 120.247 3.671 RESID 32 (R): HA 3.940 3.940 4.057 -0.117 RESID 32 (R): C 175.810 175.810 176.207 -0.397 RESID 32 (R): CA 56.770 56.770 56.767 0.003 RESID 32 (R): CB 30.074 30.074 30.103 -0.029 RESID 32 (R): H 8.955 8.955 8.618 0.337 RESID 33 (H): N 122.248 122.248 123.208 -0.960 RESID 33 (H): HA 4.627 4.627 4.619 0.008 RESID 33 (H): C 177.089 177.089 176.207 0.882 RESID 33 (H): CA 55.858 55.858 56.219 -0.361 RESID 33 (H): CB 28.648 28.648 30.257 -1.609 RESID 33 (H): H 8.302 8.302 8.741 -0.439 RESID 34 (G): N 109.518 109.518 113.257 -3.739 RESID 34 (G): C 176.730 176.730 172.902 3.828 RESID 34 (G): CA 45.967 45.967 45.156 0.811 RESID 34 (G): H 9.496 9.496 9.329 0.167 RESID 35 (M): N 125.193 125.193 121.317 3.876 RESID 35 (M): HA 5.750 5.750 5.905 -0.155 RESID 35 (M): C 174.388 174.388 174.106 0.282 RESID 35 (M): CA 55.762 55.762 54.176 1.586 RESID 35 (M): CB 32.706 32.706 35.369 -2.663 RESID 35 (M): H 8.359 8.359 7.337 1.022 RESID 36 (F): N 123.311 123.311 121.161 2.150 RESID 36 (F): HA 5.985 5.985 5.773 0.212 RESID 36 (F): C 172.140 172.140 172.795 -0.655 RESID 36 (F): CA 55.755 55.755 54.945 0.810 RESID 36 (F): CB 45.197 45.197 42.670 2.527 RESID 36 (F): H 8.261 8.261 7.882 0.379 RESID 37 (L): N 114.652 114.652 115.740 -1.088 RESID 37 (L): HA 4.489 4.489 4.988 -0.499 RESID 37 (L): C 174.033 174.033 174.928 -0.895 RESID 37 (L): CA 55.382 55.382 54.695 0.687 RESID 37 (L): CB 44.791 44.791 45.531 -0.740 RESID 37 (L): H 9.292 9.292 8.985 0.307 RESID 38 (V): N 121.009 121.009 122.242 -1.233 RESID 38 (V): HA 5.504 5.504 4.820 0.684 RESID 38 (V): C 173.581 173.581 175.459 -1.878 RESID 38 (V): CA 61.316 61.316 61.752 -0.436 RESID 38 (V): CB 33.302 33.302 32.821 0.481 RESID 38 (V): H 8.991 8.991 8.607 0.384 RESID 39 (R): N 124.863 124.863 126.904 -2.041 RESID 39 (R): HA 5.444 5.444 4.610 0.834 RESID 39 (R): C 175.772 175.772 174.763 1.009 RESID 39 (R): CA 52.558 52.558 53.554 -0.996 RESID 39 (R): CB 34.980 34.980 32.916 2.064 RESID 39 (R): H 9.569 9.569 8.378 1.191 RESID 40 (D): N 122.330 122.330 120.605 1.725 RESID 40 (D): HA 4.785 4.785 5.067 -0.282 RESID 40 (D): C 176.332 176.332 176.172 0.160 RESID 40 (D): CA 55.334 55.334 54.931 0.404 RESID 40 (D): CB 40.650 40.650 41.844 -1.194 RESID 40 (D): H 8.413 8.413 8.464 -0.051 RESID 41 (S): N 114.363 114.363 120.397 -6.034 RESID 41 (S): HA 4.506 4.506 4.585 -0.079 RESID 41 (S): CA 57.525 57.525 58.006 -0.481 RESID 41 (S): CB 63.706 63.706 63.813 -0.107 RESID 41 (S): H 7.791 7.791 8.433 -0.642 RESID 42 (S): N 126.932 126.932 118.331 8.601 RESID 42 (S): HA 4.410 4.410 4.788 -0.378 RESID 42 (S): CA 60.362 60.362 58.113 2.249 RESID 42 (S): CB 63.707 63.707 62.882 0.825 RESID 42 (S): H 10.519 10.519 8.753 1.766 RESID 43 (T): HA 4.097 4.097 4.388 -0.291 RESID 43 (T): CA 64.722 64.722 63.071 1.651 RESID 43 (T): CB 69.439 69.439 69.574 -0.135 RESID 44 (C): HA 5.100 5.100 4.938 0.162 RESID 44 (C): CA 51.779 51.779 56.218 -4.439 RESID 44 (C): CB 41.314 41.314 30.142 11.172 RESID 45 (P): HA 4.278 4.278 4.359 -0.081 RESID 45 (P): C 178.127 178.127 177.423 0.704 RESID 45 (P): CA 64.151 64.151 64.261 -0.110 RESID 45 (P): CB 31.596 31.596 31.549 0.047 RESID 46 (G): N 114.947 114.947 113.424 1.523 RESID 46 (G): C 174.701 174.701 173.816 0.885 RESID 46 (G): CA 45.225 45.225 44.804 0.421 RESID 46 (G): H 8.812 8.812 8.810 0.002 RESID 47 (D): N 120.862 120.862 120.931 -0.069 RESID 47 (D): HA 5.235 5.235 4.759 0.476 RESID 47 (D): C 176.480 176.480 174.836 1.644 RESID 47 (D): CA 53.591 53.591 53.571 0.020 RESID 47 (D): CB 41.707 41.707 42.777 -1.070 RESID 47 (D): H 7.997 7.997 7.445 0.552 RESID 48 (Y): N 118.473 118.473 116.420 2.053 RESID 48 (Y): HA 5.431 5.431 5.483 -0.052 RESID 48 (Y): C 173.783 173.783 175.559 -1.776 RESID 48 (Y): CA 56.891 56.891 56.183 0.708 RESID 48 (Y): CB 43.274 43.274 42.532 0.742 RESID 48 (Y): H 8.892 8.892 9.185 -0.293 RESID 49 (V): N 119.105 119.105 118.904 0.201 RESID 49 (V): HA 4.800 4.800 4.608 0.192 RESID 49 (V): C 174.397 174.397 174.624 -0.227 RESID 49 (V): CA 61.439 61.439 62.075 -0.636 RESID 49 (V): CB 35.388 35.388 34.742 0.646 RESID 49 (V): H 9.661 9.661 8.700 0.961 RESID 50 (L): N 129.599 129.599 131.224 -1.625 RESID 50 (L): HA 5.033 5.033 5.115 -0.082 RESID 50 (L): C 175.001 175.001 175.421 -0.420 RESID 50 (L): CA 53.352 53.352 53.567 -0.215 RESID 50 (L): CB 44.062 44.062 42.352 1.710 RESID 50 (L): H 9.405 9.405 9.224 0.181 RESID 51 (S): N 126.895 126.895 124.517 2.378 RESID 51 (S): HA 5.731 5.731 5.222 0.509 RESID 51 (S): C 173.094 173.094 173.248 -0.154 RESID 51 (S): CA 58.834 58.834 57.012 1.822 RESID 51 (S): CB 64.977 64.977 64.129 0.848 RESID 51 (S): H 9.094 9.094 8.861 0.233 RESID 52 (V): N 121.777 121.777 124.657 -2.880 RESID 52 (V): HA 5.066 5.066 4.619 0.447 RESID 52 (V): C 174.573 174.573 174.856 -0.283 RESID 52 (V): CA 59.535 59.535 60.536 -1.001 RESID 52 (V): CB 36.834 36.834 35.304 1.530 RESID 52 (V): H 8.816 8.816 8.558 0.258 RESID 53 (S): N 120.489 120.489 122.650 -2.161 RESID 53 (S): HA 4.811 4.811 4.701 0.110 RESID 53 (S): C 174.065 174.065 172.501 1.564 RESID 53 (S): CA 57.496 57.496 57.092 0.404 RESID 53 (S): CB 62.623 62.623 63.332 -0.709 RESID 53 (S): H 8.780 8.780 9.158 -0.378 RESID 54 (E): N 132.020 132.020 128.088 3.932 RESID 54 (E): HA 4.250 4.250 4.162 0.088 RESID 54 (E): C 175.387 175.387 174.948 0.439 RESID 54 (E): CA 56.999 56.999 55.752 1.247 RESID 54 (E): CB 32.556 32.556 32.915 -0.359 RESID 54 (E): H 8.472 8.472 7.805 0.667 RESID 55 (N): N 126.517 126.517 119.598 6.919 RESID 55 (N): HA 4.220 4.220 4.158 0.062 RESID 55 (N): C 174.546 174.546 174.590 -0.044 RESID 55 (N): CA 54.770 54.770 54.301 0.469 RESID 55 (N): CB 37.314 37.314 37.769 -0.455 RESID 55 (N): H 8.853 8.853 8.272 0.581 RESID 56 (S): N 112.009 112.009 110.817 1.192 RESID 56 (S): HA 4.334 4.334 4.083 0.251 RESID 56 (S): C 173.354 173.354 172.164 1.190 RESID 56 (S): CA 59.966 59.966 59.365 0.601 RESID 56 (S): CB 62.242 62.242 62.173 0.069 RESID 56 (S): H 10.418 10.418 7.577 2.841 RESID 57 (R): N 121.764 121.764 120.013 1.751 RESID 57 (R): HA 5.167 5.167 4.366 0.801 RESID 57 (R): C 174.983 174.983 174.265 0.718 RESID 57 (R): CA 54.550 54.550 55.119 -0.569 RESID 57 (R): CB 31.886 31.886 31.316 0.570 RESID 57 (R): H 8.097 8.097 8.001 0.096 RESID 58 (V): N 121.866 121.866 122.868 -1.002 RESID 58 (V): HA 4.768 4.768 4.317 0.451 RESID 58 (V): C 175.388 175.388 176.349 -0.961 RESID 58 (V): CA 61.818 61.818 62.409 -0.591 RESID 58 (V): CB 34.135 34.135 30.323 3.812 RESID 58 (V): H 8.081 8.081 8.001 0.080 RESID 59 (S): N 124.445 124.445 122.840 1.605 RESID 59 (S): HA 4.462 4.462 4.298 0.164 RESID 59 (S): C 172.185 172.185 173.623 -1.438 RESID 59 (S): CA 56.629 56.629 57.650 -1.020 RESID 59 (S): CB 66.218 66.218 63.752 2.466 RESID 59 (S): H 9.082 9.082 8.479 0.603 RESID 60 (H): N 121.224 121.224 125.352 -4.128 RESID 60 (H): HA 4.885 4.885 4.491 0.394 RESID 60 (H): C 174.674 174.674 174.222 0.452 RESID 60 (H): CA 54.900 54.900 55.564 -0.664 RESID 60 (H): CB 32.331 32.331 29.538 2.793 RESID 60 (H): H 8.331 8.331 8.627 -0.296 RESID 61 (Y): N 124.780 124.780 125.688 -0.908 RESID 61 (Y): HA 4.655 4.655 4.782 -0.127 RESID 61 (Y): CA 57.409 57.409 56.928 0.481 RESID 61 (Y): CB 39.785 39.785 37.862 1.923 RESID 61 (Y): H 9.273 9.273 9.141 0.132 RESID 62 (I): HA 4.298 4.298 4.277 0.021 RESID 62 (I): C 174.817 174.817 175.518 -0.701 RESID 62 (I): CA 61.908 61.908 62.112 -0.204 RESID 62 (I): CB 38.321 38.321 38.814 -0.493 RESID 63 (I): N 128.552 128.552 128.425 0.127 RESID 63 (I): HA 4.788 4.788 4.791 -0.003 RESID 63 (I): C 175.982 175.982 174.817 1.165 RESID 63 (I): CA 59.629 59.629 60.041 -0.412 RESID 63 (I): CB 39.747 39.747 39.555 0.192 RESID 63 (I): H 9.155 9.155 8.957 0.198 RESID 64 (N): N 123.240 123.240 126.629 -3.389 RESID 64 (N): HA 4.857 4.857 5.239 -0.382 RESID 64 (N): C 175.324 175.324 174.936 0.388 RESID 64 (N): CA 53.736 53.736 53.261 0.475 RESID 64 (N): CB 41.531 41.531 40.326 1.205 RESID 64 (N): H 9.379 9.379 8.900 0.479 RESID 65 (S): N 121.157 121.157 118.007 3.150 RESID 65 (S): HA 4.548 4.548 4.502 0.046 RESID 65 (S): C 174.328 174.328 174.348 -0.020 RESID 65 (S): CA 58.306 58.306 57.665 0.641 RESID 65 (S): CB 62.878 62.878 63.065 -0.187 RESID 65 (S): H 9.195 9.195 8.979 0.216 RESID 66 (L): N 127.417 127.417 128.937 -1.520 RESID 66 (L): HA 4.605 4.605 4.557 0.048 RESID 66 (L): CA 52.888 52.888 52.785 0.103 RESID 66 (L): CB 41.799 41.799 41.757 0.042 RESID 66 (L): H 8.143 8.143 8.402 -0.259 RESID 68 (N): HA 4.386 4.386 4.599 -0.213 RESID 68 (N): C 174.487 174.487 175.287 -0.800 RESID 68 (N): CA 53.365 53.365 52.908 0.457 RESID 68 (N): CB 36.778 36.778 37.945 -1.167 RESID 69 (R): N 111.329 111.329 117.048 -5.719 RESID 69 (R): HA 3.876 3.876 3.798 0.078 RESID 69 (R): CA 57.393 57.393 57.143 0.250 RESID 69 (R): CB 26.665 26.665 27.802 -1.137 RESID 69 (R): H 8.191 8.191 7.771 0.420 RESID 70 (R): N 116.120 116.120 114.978 1.142 RESID 70 (R): HA 4.556 4.556 5.302 -0.746 RESID 70 (R): C 174.882 174.882 174.556 0.326 RESID 70 (R): CA 55.509 55.509 53.643 1.866 RESID 70 (R): CB 31.771 31.771 33.516 -1.745 RESID 70 (R): H 6.667 6.667 7.333 -0.666 RESID 71 (F): N 116.313 116.313 117.819 -1.506 RESID 71 (F): HA 5.540 5.540 5.486 0.054 RESID 71 (F): C 174.391 174.391 174.791 -0.400 RESID 71 (F): CA 57.528 57.528 56.779 0.750 RESID 71 (F): CB 44.115 44.115 42.720 1.395 RESID 71 (F): H 8.700 8.700 9.117 -0.417 RESID 72 (K): N 122.770 122.770 126.612 -3.842 RESID 72 (K): HA 5.483 5.483 5.025 0.458 RESID 72 (K): C 173.923 173.923 175.517 -1.594 RESID 72 (K): CA 54.855 54.855 55.136 -0.281 RESID 72 (K): CB 37.710 37.710 34.265 3.445 RESID 72 (K): H 9.138 9.138 8.639 0.499 RESID 73 (I): N 124.576 124.576 128.837 -4.261 RESID 73 (I): HA 4.955 4.955 5.264 -0.309 RESID 73 (I): C 175.728 175.728 176.704 -0.976 RESID 73 (I): CA 58.935 58.935 60.100 -1.165 RESID 73 (I): CB 40.965 40.965 38.992 1.974 RESID 73 (I): H 8.826 8.826 8.398 0.428 RESID 74 (G): N 118.718 118.718 119.509 -0.791 RESID 74 (G): C 174.436 174.436 173.888 0.548 RESID 74 (G): CA 47.401 47.401 46.964 0.437 RESID 74 (G): H 9.317 9.317 9.151 0.166 RESID 75 (D): N 125.691 125.691 121.900 3.791 RESID 75 (D): HA 4.713 4.713 4.730 -0.017 RESID 75 (D): C 175.841 175.841 175.684 0.157 RESID 75 (D): CA 53.815 53.815 54.582 -0.767 RESID 75 (D): CB 41.288 41.288 42.894 -1.605 RESID 75 (D): H 8.665 8.665 8.640 0.025 RESID 76 (Q): N 120.368 120.368 120.614 -0.246 RESID 76 (Q): C 173.630 173.630 174.687 -1.057 RESID 76 (Q): CA 54.254 54.254 56.207 -1.953 RESID 76 (Q): CB 31.248 31.248 29.279 1.969 RESID 76 (Q): H 8.289 8.289 7.814 0.475 RESID 77 (E): N 120.435 120.435 122.606 -2.171 RESID 77 (E): C 175.484 175.484 175.627 -0.143 RESID 77 (E): CA 54.203 54.203 55.306 -1.103 RESID 77 (E): CB 33.141 33.141 30.275 2.866 RESID 77 (E): H 7.732 7.732 8.240 -0.508 RESID 78 (F): N 117.911 117.911 124.565 -6.654 RESID 78 (F): HA 4.659 4.659 4.709 -0.050 RESID 78 (F): C 175.673 175.673 176.556 -0.883 RESID 78 (F): CA 57.160 57.160 56.939 0.221 RESID 78 (F): CB 45.405 45.405 40.547 4.858 RESID 78 (F): H 9.235 9.235 8.309 0.926 RESID 79 (D): N 119.296 119.296 118.626 0.670 RESID 79 (D): HA 4.462 4.462 4.528 -0.066 RESID 79 (D): C 174.482 174.482 175.743 -1.261 RESID 79 (D): CA 56.629 56.629 56.644 -0.015 RESID 79 (D): CB 41.697 41.697 41.120 0.577 RESID 79 (D): H 9.187 9.187 8.861 0.326 RESID 80 (H): N 107.631 107.631 110.688 -3.057 RESID 80 (H): HA 5.022 5.022 5.139 -0.117 RESID 80 (H): C 174.626 174.626 174.736 -0.110 RESID 80 (H): CA 54.223 54.223 54.879 -0.656 RESID 80 (H): CB 32.205 32.205 31.860 0.345 RESID 80 (H): H 7.200 7.200 7.075 0.125 RESID 81 (L): N 120.710 120.710 121.195 -0.485 RESID 81 (L): HA 3.804 3.804 4.068 -0.264 RESID 81 (L): CA 58.709 58.709 59.863 -1.154 RESID 81 (L): CB 39.646 39.646 39.986 -0.340 RESID 81 (L): H 8.886 8.886 9.085 -0.199 RESID 82 (P): HA 4.020 4.020 4.161 -0.141 RESID 82 (P): C 175.619 175.619 177.438 -1.819 RESID 82 (P): CA 67.025 67.025 65.272 1.753 RESID 82 (P): CB 30.962 30.962 30.859 0.103 RESID 83 (A): N 124.281 124.281 120.458 3.823 RESID 83 (A): HA 4.019 4.019 4.122 -0.103 RESID 83 (A): C 179.709 179.709 178.702 1.007 RESID 83 (A): CA 54.985 54.985 54.385 0.600 RESID 83 (A): CB 18.425 18.425 18.601 -0.176 RESID 83 (A): H 8.527 8.527 7.544 0.983 RESID 84 (L): N 122.960 122.960 117.646 5.314 RESID 84 (L): HA 1.917 1.917 3.035 -1.118 RESID 84 (L): C 177.652 177.652 178.201 -0.549 RESID 84 (L): CA 58.261 58.261 57.086 1.175 RESID 84 (L): CB 42.544 42.544 40.846 1.698 RESID 84 (L): H 6.982 6.982 7.274 -0.292 RESID 85 (L): N 117.940 117.940 119.309 -1.369 RESID 85 (L): HA 3.463 3.463 3.760 -0.297 RESID 85 (L): C 178.809 178.809 179.209 -0.400 RESID 85 (L): CA 57.522 57.522 57.782 -0.260 RESID 85 (L): CB 41.242 41.242 40.887 0.355 RESID 85 (L): H 7.773 7.773 7.923 -0.150 RESID 86 (E): N 115.762 115.762 119.003 -3.241 RESID 86 (E): HA 3.540 3.540 3.929 -0.389 RESID 86 (E): C 180.228 180.228 178.517 1.711 RESID 86 (E): CA 58.943 58.943 58.821 0.122 RESID 86 (E): CB 29.561 29.561 29.148 0.413 RESID 86 (E): H 8.300 8.300 7.443 0.857 RESID 87 (F): N 121.135 121.135 119.961 1.174 RESID 87 (F): HA 4.122 4.122 4.078 0.044 RESID 87 (F): C 179.497 179.497 177.659 1.838 RESID 87 (F): CA 62.090 62.090 60.560 1.530 RESID 87 (F): CB 40.103 40.103 38.952 1.151 RESID 87 (F): H 7.717 7.717 7.548 0.169 RESID 88 (Y): N 116.579 116.579 118.109 -1.530 RESID 88 (Y): HA 4.933 4.933 4.146 0.787 RESID 88 (Y): C 174.799 174.799 177.345 -2.546 RESID 88 (Y): CA 61.333 61.333 59.348 1.985 RESID 88 (Y): CB 36.539 36.539 37.409 -0.870 RESID 88 (Y): H 7.478 7.478 7.858 -0.380 RESID 89 (K): N 117.737 117.737 118.986 -1.249 RESID 89 (K): HA 4.466 4.466 3.965 0.501 RESID 89 (K): C 178.417 178.417 177.134 1.283 RESID 89 (K): CA 59.486 59.486 59.233 0.253 RESID 89 (K): CB 34.523 34.523 32.519 2.005 RESID 89 (K): H 7.505 7.505 7.661 -0.156 RESID 90 (I): N 110.972 110.972 109.987 0.985 RESID 90 (I): HA 4.181 4.181 4.174 0.007 RESID 90 (I): C 174.571 174.571 175.846 -1.275 RESID 90 (I): CA 60.516 60.516 60.321 0.195 RESID 90 (I): CB 39.979 39.979 37.736 2.243 RESID 90 (I): H 6.710 6.710 7.232 -0.522 RESID 91 (H): N 119.479 119.479 120.817 -1.338 RESID 91 (H): HA 4.357 4.357 4.372 -0.015 RESID 91 (H): C 172.751 172.751 175.091 -2.340 RESID 91 (H): CA 55.066 55.066 56.568 -1.502 RESID 91 (H): CB 29.756 29.756 32.076 -2.320 RESID 91 (H): H 7.460 7.460 6.949 0.511 RESID 92 (Y): N 117.642 117.642 115.505 2.137 RESID 92 (Y): HA 4.131 4.131 4.351 -0.220 RESID 92 (Y): C 177.348 177.348 175.230 2.118 RESID 92 (Y): CA 58.627 58.627 57.988 0.639 RESID 92 (Y): CB 39.481 39.481 35.529 3.953 RESID 92 (Y): H 8.067 8.067 7.419 0.648 RESID 93 (L): N 123.560 123.560 118.131 5.429 RESID 93 (L): HA 4.104 4.104 4.029 0.075 RESID 93 (L): C 175.610 175.610 177.473 -1.863 RESID 93 (L): CA 56.381 56.381 56.960 -0.579 RESID 93 (L): CB 38.896 38.896 41.854 -2.958 RESID 93 (L): H 7.907 7.907 8.451 -0.544 RESID 94 (D): N 118.194 118.194 113.093 5.101 RESID 94 (D): HA 4.940 4.940 4.600 0.340 RESID 94 (D): C 176.123 176.123 175.964 0.159 RESID 94 (D): CA 56.235 56.235 55.567 0.668 RESID 94 (D): CB 42.078 42.078 43.057 -0.979 RESID 94 (D): H 8.640 8.640 8.016 0.624 RESID 95 (T): N 105.073 105.073 109.678 -4.605 RESID 95 (T): HA 4.318 4.318 4.546 -0.228 RESID 95 (T): C 174.685 174.685 174.082 0.603 RESID 95 (T): CA 60.756 60.756 62.553 -1.797 RESID 95 (T): CB 71.058 71.058 68.818 2.240 RESID 95 (T): H 8.576 8.576 8.126 0.450 RESID 96 (T): N 116.817 116.817 114.818 1.999 RESID 96 (T): HA 5.129 5.129 4.557 0.572 RESID 96 (T): C 172.464 172.464 173.713 -1.249 RESID 96 (T): CA 60.762 60.762 61.526 -0.764 RESID 96 (T): CB 71.425 71.425 69.537 1.888 RESID 96 (T): H 8.205 8.205 7.872 0.333 RESID 97 (T): N 114.324 114.324 111.158 3.166 RESID 97 (T): HA 5.128 5.128 3.856 1.272 RESID 97 (T): C 175.480 175.480 173.316 2.164 RESID 97 (T): CA 60.233 60.233 62.612 -2.379 RESID 97 (T): CB 70.415 70.415 68.124 2.292 RESID 97 (T): H 7.128 7.128 7.535 -0.407 RESID 98 (L): N 116.674 116.674 122.793 -6.119 RESID 98 (L): HA 4.075 4.075 4.366 -0.291 RESID 98 (L): C 177.892 177.892 176.488 1.404 RESID 98 (L): CA 59.597 59.597 53.875 5.722 RESID 98 (L): CB 41.172 41.172 41.288 -0.116 RESID 98 (L): H 8.743 8.743 8.296 0.447 RESID 99 (I): N 122.988 122.988 122.623 0.365 RESID 99 (I): HA 4.415 4.415 4.047 0.368 RESID 99 (I): C 175.055 175.055 176.083 -1.028 RESID 99 (I): CA 62.183 62.183 62.123 0.060 RESID 99 (I): CB 40.252 40.252 38.725 1.527 RESID 99 (I): H 8.998 8.998 8.214 0.784 RESID 100 (E): N 114.067 114.067 113.682 0.385 RESID 100 (E): CA 52.910 52.910 53.581 -0.671 RESID 100 (E): CB 31.155 31.155 30.795 0.360 RESID 100 (E): H 7.332 7.332 8.112 -0.780 RESID 101 (P): HA 4.952 4.952 3.847 1.105 RESID 101 (P): C 175.976 175.976 176.155 -0.179 RESID 101 (P): CA 53.312 53.312 61.721 -8.409 RESID 101 (P): CB 31.598 31.598 32.002 -0.404 RESID 102 (A): N 125.968 125.968 123.213 2.755 RESID 102 (A): HA 4.516 4.516 4.263 0.253 RESID 102 (A): CA 49.852 49.852 49.915 -0.063 RESID 102 (A): CB 17.766 17.766 18.207 -0.441 RESID 102 (A): H 8.232 8.232 8.136 0.096 RESID 103 (P): HA 4.283 4.283 4.288 -0.005 RESID 103 (P): CA 62.435 62.435 63.395 -0.960 RESID 103 (P): CB 32.145 32.145 32.057 0.088 RESID 104 (R): HA 4.004 4.004 4.132 -0.128 RESID 104 (R): CA 56.660 56.660 59.085 -2.425 RESID 106 (P): C 174.587 174.587 176.597 -2.010 RESID 106 (P): CA 57.867 57.867 63.653 -5.786 RESID 106 (P): CB 31.942 31.942 32.850 -0.908 RESID 107 (S): N 121.280 121.280 113.856 7.424 RESID 107 (S): CA 61.772 61.772 57.042 4.730 RESID 107 (S): CB 63.234 63.234 64.231 -0.997 RESID 107 (S): H 8.132 8.132 7.674 0.458 RESID 109 (P): C 177.129 177.129 176.139 0.990 RESID 109 (P): CA 62.638 62.638 63.978 -1.340 RESID 109 (P): CB 30.970 30.970 31.665 -0.695 RESID 110 (M): N 120.772 120.772 122.743 -1.971 RESID 110 (M): C 176.892 176.892 175.979 0.913 RESID 110 (M): CA 55.310 55.310 55.916 -0.606 RESID 110 (M): CB 32.202 32.202 33.740 -1.538 RESID 110 (M): H 8.430 8.430 8.758 -0.328 RESID 111 (G): N 110.158 110.158 108.503 1.655 RESID 111 (G): C 177.430 177.430 173.690 3.740 RESID 111 (G): CA 44.951 44.951 45.227 -0.276 RESID 111 (G): H 8.384 8.384 7.936 0.448 RESID 112 (S): N 116.762 116.762 114.211 2.551 RESID 112 (S): CA 55.948 55.948 58.946 -2.998 RESID 112 (S): CB 62.745 62.745 62.555 0.190 RESID 112 (S): H 8.161 8.161 8.424 -0.263 RESID 113 (V): C 176.083 176.083 176.505 -0.422 RESID 114 (S): N 119.151 119.151 116.439 2.712 RESID 114 (S): C 173.638 173.638 173.728 -0.090 RESID 114 (S): CA 58.005 58.005 58.423 -0.418 RESID 114 (S): CB 63.169 63.169 61.919 1.250 RESID 114 (S): H 8.319 8.319 8.538 -0.219 RESID 115 (A): N 126.914 126.914 123.668 3.246 RESID 115 (A): CA 51.561 51.561 52.464 -0.903 RESID 115 (A): CB 17.714 17.714 18.502 -0.788 RESID 115 (A): H 8.197 8.197 7.626 0.571 RESID 119 (P): C 177.065 177.065 176.265 0.800 RESID 120 (T): N 113.976 113.976 113.506 0.470 RESID 120 (T): C 174.461 174.461 174.200 0.261 RESID 120 (T): CA 61.215 61.215 63.286 -2.071 RESID 120 (T): CB 69.508 69.508 70.441 -0.933 RESID 120 (T): H 8.138 8.138 8.695 -0.557 RESID 121 (A): N 125.859 125.859 126.500 -0.641 RESID 121 (A): CA 52.281 52.281 50.875 1.406 RESID 121 (A): CB 18.623 18.623 18.170 0.453 RESID 121 (A): H 8.272 8.272 7.609 0.663 RESID 122 (E): C 176.316 176.316 176.056 0.260 RESID 123 (D): N 120.448 120.448 123.421 -2.973 RESID 123 (D): C 175.906 175.906 174.006 1.900 RESID 123 (D): CA 54.167 54.167 55.584 -1.417 RESID 123 (D): CB 40.695 40.695 40.994 -0.299 RESID 123 (D): H 8.181 8.181 8.886 -0.705 RESID 124 (N): N 118.207 118.207 111.979 6.228 RESID 124 (N): C 174.851 174.851 173.330 1.521 RESID 124 (N): CA 52.771 52.771 51.218 1.553 RESID 124 (N): CB 38.304 38.304 41.247 -2.943 RESID 124 (N): H 8.307 8.307 7.627 0.680 RESID 125 (L): N 121.311 121.311 119.439 1.872 RESID 125 (L): C 175.750 175.750 176.072 -0.322 RESID 125 (L): CA 54.428 54.428 55.656 -1.228 RESID 125 (L): CB 41.350 41.350 40.531 0.819 RESID 125 (L): H 7.747 7.747 8.572 -0.825 RESID 126 (E): N 122.485 122.485 118.990 3.495 RESID 126 (E): C 174.008 174.008 173.656 0.352 RESID 126 (E): CA 54.855 54.855 56.859 -2.004 RESID 126 (E): CB 30.472 30.472 31.060 -0.588 RESID 126 (E): H 8.453 8.453 8.138 0.315 RESID 127 (Y): N 122.713 122.713 118.628 4.085 RESID 127 (Y): C 176.859 176.859 174.758 2.101 RESID 127 (Y): CA 56.528 56.528 56.819 -0.291 RESID 127 (Y): CB 40.982 40.982 40.812 0.170 RESID 127 (Y): H 8.469 8.469 7.796 0.673 RESID 128 (V): N 112.432 112.432 123.434 -11.002 RESID 128 (V): C 173.150 173.150 174.180 -1.030 RESID 128 (V): CA 57.940 57.940 60.857 -2.917 RESID 128 (V): CB 34.935 34.935 36.299 -1.364 RESID 128 (V): H 9.078 9.078 9.157 -0.079 RESID 129 (R): N 120.373 120.373 123.200 -2.827 RESID 129 (R): C 176.539 176.539 175.265 1.274 RESID 129 (R): CA 52.534 52.534 54.043 -1.509 RESID 129 (R): CB 32.942 32.942 33.135 -0.193 RESID 129 (R): H 9.010 9.010 8.098 0.912 RESID 130 (T): N 116.637 116.637 112.942 3.695 RESID 130 (T): CA 60.618 60.618 60.167 0.451 RESID 130 (T): CB 69.170 69.170 70.558 -1.388 RESID 130 (T): H 9.045 9.045 9.355 -0.310 RESID 131 (L): N 122.910 122.910 122.611 0.299 RESID 131 (L): C 175.269 175.269 177.764 -2.495 RESID 131 (L): CA 55.122 55.122 55.763 -0.641 RESID 131 (L): CB 43.108 43.108 42.712 0.396 RESID 131 (L): H 9.224 9.224 8.048 1.176 RESID 132 (Y): N 112.885 112.885 119.697 -6.812 RESID 132 (Y): C 173.818 173.818 175.703 -1.885 RESID 132 (Y): CA 54.230 54.230 59.451 -5.221 RESID 132 (Y): CB 42.672 42.672 39.610 3.062 RESID 132 (Y): H 7.284 7.284 8.025 -0.741 RESID 133 (D): N 118.003 118.003 119.385 -1.382 RESID 133 (D): C 175.779 175.779 174.598 1.181 RESID 133 (D): CA 54.351 54.351 55.313 -0.962 RESID 133 (D): CB 41.241 41.241 39.875 1.366 RESID 133 (D): H 8.399 8.399 8.318 0.081 RESID 134 (F): N 121.081 121.081 123.647 -2.566 RESID 134 (F): CA 52.552 52.552 54.615 -2.063 RESID 134 (F): CB 41.217 41.217 41.400 -0.183 RESID 134 (F): H 8.797 8.797 7.124 1.673 RESID 136 (G): C 171.616 171.616 174.649 -3.033 RESID 137 (N): N 119.394 119.394 116.468 2.926 RESID 137 (N): C 174.500 174.500 173.528 0.972 RESID 137 (N): CA 44.670 44.670 54.435 -9.765 RESID 137 (N): H 9.477 9.477 8.313 1.164 RESID 138 (D): N 120.608 120.608 118.291 2.317 RESID 138 (D): C 176.987 176.987 174.768 2.219 RESID 138 (D): CA 52.992 52.992 52.785 0.207 RESID 138 (D): H 8.216 8.216 7.978 0.238 RESID 139 (A): N 124.371 124.371 121.339 3.032 RESID 139 (A): C 178.472 178.472 178.356 0.116 RESID 139 (A): CA 54.513 54.513 53.513 1.000 RESID 139 (A): CB 18.045 18.045 19.714 -1.669 RESID 139 (A): H 8.565 8.565 8.503 0.062 RESID 140 (E): N 115.022 115.022 117.045 -2.023 RESID 140 (E): C 177.027 177.027 175.418 1.609 RESID 140 (E): CA 56.181 56.181 56.806 -0.625 RESID 140 (E): CB 28.619 28.619 31.092 -2.473 RESID 140 (E): H 8.616 8.616 8.435 0.181 RESID 141 (D): N 121.913 121.913 120.180 1.733 RESID 141 (D): C 175.923 175.923 174.494 1.429 RESID 141 (D): CA 54.736 54.736 53.580 1.156 RESID 141 (D): CB 41.305 41.305 43.016 -1.711 RESID 141 (D): H 7.636 7.636 7.965 -0.329 RESID 142 (L): N 127.651 127.651 125.997 1.654 RESID 142 (L): CA 50.955 50.955 52.673 -1.718 RESID 142 (L): CB 42.343 42.343 43.813 -1.470 RESID 142 (L): H 9.479 9.479 8.083 1.396 RESID 143 (P): C 177.924 177.924 175.654 2.270 RESID 144 (F): N 114.483 114.483 120.556 -6.073 RESID 144 (F): C 175.055 175.055 174.858 0.197 RESID 144 (F): CA 55.543 55.543 55.095 0.448 RESID 144 (F): CB 40.581 40.581 41.108 -0.527 RESID 144 (F): H 8.637 8.637 7.498 1.139 RESID 145 (K): N 121.342 121.342 119.482 1.860 RESID 145 (K): C 176.925 176.925 176.223 0.702 RESID 145 (K): CA 53.043 53.043 54.637 -1.594 RESID 145 (K): CB 33.804 33.804 35.371 -1.567 RESID 145 (K): H 9.418 9.418 8.975 0.443 RESID 146 (K): N 123.378 123.378 119.415 3.963 RESID 146 (K): CA 57.883 57.883 55.531 2.352 RESID 146 (K): CB 32.008 32.008 30.797 1.211 RESID 146 (K): H 9.002 9.002 8.441 0.561 RESID 147 (G): C 174.315 174.315 173.685 0.630 RESID 148 (E): N 121.392 121.392 118.926 2.466 RESID 148 (E): C 174.998 174.998 175.427 -0.429 RESID 148 (E): CA 56.867 56.867 53.922 2.945 RESID 148 (E): CB 31.649 31.649 30.270 1.379 RESID 148 (E): H 7.937 7.937 7.870 0.067 RESID 149 (I): N 120.124 120.124 120.511 -0.387 RESID 149 (I): C 176.647 176.647 174.968 1.679 RESID 149 (I): CA 58.621 58.621 59.675 -1.054 RESID 149 (I): CB 36.952 36.952 39.268 -2.316 RESID 149 (I): H 8.346 8.346 8.393 -0.047 RESID 150 (L): N 126.950 126.950 124.820 2.130 RESID 150 (L): CA 51.967 51.967 52.895 -0.928 RESID 150 (L): CB 44.182 44.182 45.466 -1.284 RESID 150 (L): H 8.988 8.988 9.214 -0.226 RESID 151 (V): C 175.670 175.670 175.691 -0.021 RESID 152 (I): N 124.997 124.997 128.510 -3.513 RESID 152 (I): CA 58.331 58.331 60.040 -1.709 RESID 152 (I): CB 34.093 34.093 34.756 -0.663 RESID 152 (I): H 8.673 8.673 8.245 0.428 RESID 153 (I): N 124.710 124.710 128.054 -3.344 RESID 153 (I): C 176.264 176.264 175.264 1.000 RESID 154 (E): N 117.398 117.398 118.197 -0.799 RESID 154 (E): C 173.959 173.959 174.415 -0.456 RESID 154 (E): CA 55.289 55.289 54.850 0.439 RESID 154 (E): CB 32.842 32.842 33.297 -0.455 RESID 154 (E): H 7.818 7.818 8.349 -0.531 RESID 155 (K): N 121.130 121.130 124.588 -3.458 RESID 155 (K): CA 53.022 53.022 52.343 0.679 RESID 155 (K): CB 32.663 32.663 32.940 -0.277 RESID 155 (K): H 8.654 8.654 8.556 0.098 RESID 157 (E): C 175.190 175.190 176.503 -1.313 RESID 157 (E): CA 53.785 53.785 54.300 -0.515 RESID 157 (E): CB 32.685 32.685 31.976 0.709 RESID 158 (E): N 117.425 117.425 119.732 -2.307 RESID 158 (E): C 178.600 178.600 177.527 1.073 RESID 158 (E): CA 59.044 59.044 57.811 1.233 RESID 158 (E): CB 29.706 29.706 30.345 -0.639 RESID 158 (E): H 8.678 8.678 8.958 -0.280 RESID 159 (Q): N 110.925 110.925 117.397 -6.472 RESID 159 (Q): C 175.539 175.539 175.365 0.174 RESID 159 (Q): CA 54.942 54.942 56.796 -1.854 RESID 159 (Q): CB 28.572 28.572 30.008 -1.435 RESID 159 (Q): H 8.483 8.483 8.180 0.303 RESID 160 (W): N 120.171 120.171 119.664 0.507 RESID 160 (W): C 173.444 173.444 174.772 -1.328 RESID 160 (W): CA 56.175 56.175 56.457 -0.282 RESID 160 (W): CB 31.796 31.796 32.346 -0.550 RESID 160 (W): H 6.826 6.826 7.831 -1.005 RESID 161 (W): N 120.687 120.687 121.541 -0.854 RESID 161 (W): C 174.736 174.736 175.770 -1.034 RESID 161 (W): CA 51.889 51.889 54.955 -3.066 RESID 161 (W): CB 32.772 32.772 32.113 0.659 RESID 161 (W): H 8.462 8.462 9.506 -1.044 RESID 162 (S): N 115.691 115.691 119.644 -3.953 RESID 162 (S): C 174.320 174.320 173.435 0.885 RESID 162 (S): CA 57.011 57.011 58.264 -1.253 RESID 162 (S): CB 63.948 63.948 63.282 0.666 RESID 162 (S): H 8.830 8.830 9.135 -0.305 RESID 163 (A): N 130.630 130.630 128.372 2.258 RESID 163 (A): CA 50.029 50.029 49.952 0.077 RESID 163 (A): CB 25.500 25.500 22.333 3.167 RESID 163 (A): H 9.585 9.585 9.131 0.454 RESID 164 (R): N 117.526 117.526 121.019 -3.493 RESID 164 (R): C 176.719 176.719 176.660 0.059 RESID 164 (R): CA 52.975 52.975 54.330 -1.355 RESID 164 (R): CB 34.260 34.260 30.731 3.529 RESID 164 (R): H 9.097 9.097 9.002 0.095 RESID 165 (N): N 123.935 123.935 123.921 0.014 RESID 165 (N): C 178.484 178.484 177.115 1.369 RESID 165 (N): CA 50.332 50.332 52.923 -2.591 RESID 165 (N): CB 39.487 39.487 39.772 -0.285 RESID 165 (N): H 8.756 8.756 8.807 -0.051 RESID 166 (K): N 118.464 118.464 121.296 -2.832 RESID 166 (K): C 176.967 176.967 176.748 0.219 RESID 166 (K): CA 58.430 58.430 58.837 -0.408 RESID 166 (K): CB 30.918 30.918 32.275 -1.357 RESID 166 (K): H 8.915 8.915 8.802 0.113 RESID 167 (D): N 118.138 118.138 115.424 2.714 RESID 167 (D): C 176.464 176.464 177.077 -0.613 RESID 167 (D): CA 54.212 54.212 54.881 -0.669 RESID 167 (D): CB 41.178 41.178 40.667 0.511 RESID 167 (D): H 7.508 7.508 8.358 -0.850 RESID 168 (G): N 107.901 107.901 107.385 0.516 RESID 168 (G): C 173.613 173.613 173.306 0.307 RESID 168 (G): CA 44.783 44.783 44.900 -0.117 RESID 168 (G): H 8.173 8.173 8.073 0.100 RESID 169 (R): N 124.324 124.324 120.236 4.088 RESID 169 (R): CA 56.106 56.106 54.959 1.147 RESID 169 (R): CB 29.648 29.648 31.826 -2.178 RESID 169 (R): H 7.998 7.998 8.184 -0.186 RESID 170 (V): C 177.590 177.590 175.058 2.532 RESID 171 (G): N 112.582 112.582 112.994 -0.412 RESID 171 (G): C 170.991 170.991 172.485 -1.494 RESID 171 (G): CA 45.361 45.361 44.850 0.511 RESID 171 (G): H 9.013 9.013 8.542 0.471 RESID 172 (M): N 117.368 117.368 120.725 -3.357 RESID 172 (M): C 177.921 177.921 176.621 1.300 RESID 172 (M): CA 53.536 53.536 54.423 -0.888 RESID 172 (M): CB 30.838 30.838 33.309 -2.471 RESID 172 (M): H 8.885 8.885 8.309 0.576 RESID 173 (I): N 113.130 113.130 118.582 -5.452 RESID 173 (I): CA 56.284 56.284 57.982 -1.698 RESID 173 (I): CB 40.870 40.870 40.958 -0.088 RESID 173 (I): H 9.704 9.704 9.385 0.319 RESID 174 (P): C 176.714 176.714 177.711 -0.997 RESID 174 (P): CA 66.290 66.290 61.208 5.082 RESID 174 (P): CB 28.993 28.993 30.759 -1.766 RESID 175 (V): N 128.066 128.066 123.842 4.224 RESID 175 (V): CA 59.356 59.356 67.761 -8.405 RESID 175 (V): H 7.327 7.327 8.390 -1.063 RESID 176 (P): C 176.351 176.351 176.704 -0.353 RESID 177 (Y): N 115.756 115.756 116.049 -0.293 RESID 177 (Y): C 175.011 175.011 175.501 -0.490 RESID 177 (Y): CA 56.756 56.756 57.705 -0.949 RESID 177 (Y): CB 37.507 37.507 39.034 -1.527 RESID 177 (Y): H 7.784 7.784 7.576 0.208 RESID 178 (V): N 111.428 111.428 114.404 -2.976 RESID 178 (V): C 173.417 173.417 176.030 -2.613 RESID 178 (V): CA 58.307 58.307 59.094 -0.787 RESID 178 (V): CB 34.602 34.602 34.391 0.211 RESID 178 (V): H 7.801 7.801 7.466 0.335 RESID 179 (E): N 118.581 118.581 119.328 -0.747 RESID 179 (E): C 175.225 175.225 175.314 -0.089 RESID 179 (E): CA 53.114 53.114 54.656 -1.542 RESID 179 (E): CB 32.712 32.712 29.916 2.796 RESID 179 (E): H 8.819 8.819 8.463 0.356 RESID 180 (K): N 124.167 124.167 120.094 4.073 RESID 180 (K): C 176.303 176.303 176.854 -0.551 RESID 180 (K): CA 57.318 57.318 56.093 1.225 RESID 180 (K): CB 31.675 31.675 32.228 -0.553 RESID 180 (K): H 8.775 8.775 8.086 0.689 RESID 181 (L): N 125.157 125.157 123.928 1.229 RESID 181 (L): C 176.462 176.462 177.671 -1.209 RESID 181 (L): CA 54.470 54.470 57.612 -3.142 RESID 181 (L): CB 41.625 41.625 42.572 -0.947 RESID 181 (L): H 8.084 8.084 8.485 -0.401 RESID 182 (V): N 123.167 123.167 110.086 13.081 RESID 182 (V): C 175.983 175.983 174.797 1.186 RESID 182 (V): CA 61.613 61.613 61.221 0.392 RESID 182 (V): CB 32.085 32.085 31.968 0.116 RESID 182 (V): H 8.345 8.345 7.787 0.558 RESID 183 (R): N 125.775 125.775 119.917 5.858 RESID 183 (R): CA 57.801 57.801 55.237 2.564 RESID 183 (R): CB 30.091 30.091 31.377 -1.286 RESID 183 (R): H 8.530 8.530 7.265 1.265 RESID 184 (S): C 173.239 173.239 174.665 -1.426 RESID 185 (S): N 116.511 116.511 113.926 2.585 RESID 185 (S): CA 58.428 58.428 57.293 1.135 RESID 185 (S): CB 69.737 69.737 62.968 6.769 RESID 185 (S): H 7.944 7.944 8.448 -0.504 RESID 190 (H): C 176.953 176.953 173.954 2.999 RESID 190 (H): CA 54.229 54.229 57.460 -3.231 RESID 190 (H): CB 35.112 35.112 29.568 5.544 RESID 191 (G): N 109.491 109.491 105.695 3.796 RESID 191 (G): C 172.295 172.295 173.084 -0.789 RESID 191 (G): CA 45.227 45.227 44.263 0.964 RESID 191 (G): H 8.719 8.719 7.883 0.836 RESID 192 (N): N 118.700 118.700 118.636 0.064 RESID 192 (N): HA 4.312 4.312 4.559 -0.247 RESID 192 (N): C 176.369 176.369 175.795 0.574 RESID 192 (N): CA 57.787 57.787 54.513 3.274 RESID 192 (N): H 7.508 7.508 8.426 -0.918 RESID 193 (R): N 120.743 120.743 120.072 0.671 RESID 193 (R): H 9.032 9.032 8.289 0.743 RESID 197 (S): HA 4.388 4.388 4.333 0.055 RESID 197 (S): C 174.133 174.133 173.836 0.297 RESID 197 (S): CA 58.128 58.128 57.947 0.181 RESID 197 (S): CB 62.966 62.966 62.710 0.256 RESID 198 (Y): N 121.435 121.435 118.390 3.045 RESID 198 (Y): HA 4.543 4.543 4.605 -0.062 RESID 198 (Y): C 176.230 176.230 176.550 -0.320 RESID 198 (Y): CA 57.536 57.536 57.757 -0.221 RESID 198 (Y): CB 38.279 38.279 39.009 -0.730 RESID 198 (Y): H 8.071 8.071 7.843 0.228 RESID 199 (G): N 110.039 110.039 110.005 0.034 RESID 199 (G): C 173.475 173.475 173.991 -0.516 RESID 199 (G): CA 44.805 44.805 45.313 -0.508 RESID 199 (G): H 8.162 8.162 8.270 -0.108 RESID 200 (I): N 121.530 121.530 123.024 -1.494 RESID 200 (I): CA 58.102 58.102 56.678 1.424 RESID 200 (I): CB 37.760 37.760 39.633 -1.873 RESID 200 (I): H 7.851 7.851 7.624 0.227 RESID 201 (P): C 176.485 176.485 176.393 0.092 RESID 201 (P): CA 53.893 53.893 62.624 -8.731 RESID 201 (P): CB 29.042 29.042 31.246 -2.204 RESID 202 (E): N 122.468 122.468 123.262 -0.794 RESID 202 (E): CA 62.490 62.490 57.247 5.243 RESID 202 (E): CB 31.170 31.170 27.828 3.342 RESID 202 (E): H 8.328 8.328 8.742 -0.414 RESID 203 (P): CA 62.803 62.803 63.209 -0.406 RESID 203 (P): CB 31.220 31.220 32.169 -0.949 RESID 204 (A): N 123.251 123.251 127.159 -3.908 RESID 204 (A): HA 4.180 4.180 4.617 -0.437 RESID 204 (A): CA 52.124 52.124 51.475 0.649 RESID 204 (A): CB 18.892 18.892 20.785 -1.893 RESID 204 (A): H 8.308 8.308 8.354 -0.046 RESID 205 (H): N 117.874 117.874 119.775 -1.901 RESID 205 (H): C 173.282 173.282 173.950 -0.668 RESID 205 (H): H 8.045 8.045 8.008 0.037 RESID 206 (A): N 125.519 125.519 125.453 0.066 RESID 206 (A): HA 4.204 4.204 4.229 -0.025 RESID 206 (A): CA 40.196 40.196 52.517 -12.321 RESID 206 (A): CB 19.407 19.407 19.552 -0.145 RESID 206 (A): H 8.061 8.061 8.551 -0.490 RESID 207 (Y): N 120.381 120.381 119.694 0.687 RESID 207 (Y): HA 4.570 4.570 4.677 -0.107 RESID 207 (Y): CA 52.572 52.572 57.114 -4.542 RESID 207 (Y): CB 41.333 41.333 39.838 1.495 RESID 207 (Y): H 8.199 8.199 7.930 0.269 RESID 208 (A): HA 4.281 4.281 4.366 -0.085 RESID 208 (A): C 177.736 177.736 177.145 0.591 RESID 208 (A): CA 52.084 52.084 52.424 -0.340 RESID 208 (A): CB 18.999 18.999 18.973 0.026 RESID 209 (Q): N 119.295 119.295 121.889 -2.594 RESID 209 (Q): CA 61.474 61.474 55.168 6.306 RESID 209 (Q): CB 32.039 32.039 28.690 3.349 RESID 209 (Q): H 8.125 8.125 8.595 -0.470 RESID 210 (P): HA 4.395 4.395 4.208 0.187 RESID 210 (P): CA 62.584 62.584 64.423 -1.839 RESID 211 (Q): HA 4.377 4.377 4.421 -0.044 RESID 211 (Q): CA 55.859 55.859 55.167 0.692 RESID 211 (Q): CB 29.577 29.577 28.316 1.261 RESID 212 (T): C 176.551 176.551 174.231 2.320 RESID 212 (T): CB 69.890 69.890 69.803 0.087 RESID 213 (T): N 108.487 108.487 116.196 -7.709 RESID 213 (T): CA 61.236 61.236 62.886 -1.650 RESID 213 (T): CB 69.091 69.091 69.965 -0.874 RESID 213 (T): H 8.243 8.243 7.739 0.504 RESID 214 (T): N 119.445 119.445 118.591 0.854 RESID 214 (T): CA 59.425 59.425 60.233 -0.808 RESID 214 (T): CB 69.251 69.251 69.478 -0.227 RESID 214 (T): H 8.188 8.188 7.779 0.409 RESID 215 (P): HA 4.361 4.361 4.649 -0.288 RESID 215 (P): C 175.422 175.422 175.760 -0.338 RESID 215 (P): CA 63.320 63.320 62.907 0.413 RESID 215 (P): CB 31.918 31.918 32.455 -0.537 RESID 216 (L): N 121.602 121.602 123.000 -1.398 RESID 216 (L): CA 52.203 52.203 55.758 -3.555 RESID 216 (L): CB 42.451 42.451 40.480 1.970 RESID 216 (L): H 7.891 7.891 8.281 -0.390 RESID 217 (P): HA 4.398 4.398 4.454 -0.056 RESID 217 (P): C 176.577 176.577 176.297 0.280 RESID 217 (P): CA 62.984 62.984 63.351 -0.367 RESID 217 (P): CB 32.056 32.056 31.690 0.366 RESID 218 (A): N 124.087 124.087 120.567 3.520 RESID 218 (A): HA 4.309 4.309 4.011 0.298 RESID 218 (A): C 177.844 177.844 176.796 1.048 RESID 218 (A): CA 52.379 52.379 52.857 -0.478 RESID 218 (A): CB 19.133 19.133 18.566 0.567 RESID 218 (A): H 8.261 8.261 7.922 0.339 RESID 219 (V): N 118.942 118.942 118.703 0.239 RESID 219 (V): HA 4.142 4.142 4.172 -0.030 RESID 219 (V): CA 62.102 62.102 63.954 -1.852 RESID 219 (V): CB 32.923 32.923 32.997 -0.074 RESID 219 (V): H 8.049 8.049 8.308 -0.259 RESID 220 (S): N 119.207 119.207 116.005 3.202 RESID 220 (S): HA 4.436 4.436 4.642 -0.206 RESID 220 (S): CA 57.813 57.813 57.617 0.196 RESID 220 (S): CB 63.375 63.375 62.856 0.519 RESID 220 (S): H 8.275 8.275 8.011 0.265 RESID 221 (G): N 110.973 110.973 116.209 -5.236 RESID 221 (G): C 173.962 173.962 175.823 -1.861 RESID 221 (G): CA 45.286 45.286 46.197 -0.910 RESID 221 (G): H 8.374 8.374 8.905 -0.531 RESID 222 (S): N 115.516 115.516 118.411 -2.895 RESID 222 (S): HA 4.763 4.763 4.421 0.342 RESID 222 (S): CA 56.407 56.407 62.230 -5.823 RESID 222 (S): CB 63.993 63.993 62.395 1.598 RESID 222 (S): H 8.155 8.155 8.163 -0.008 RESID 223 (P): HA 4.417 4.417 4.519 -0.102 RESID 223 (P): CA 63.805 63.805 62.700 1.105 RESID 223 (P): CB 32.090 32.090 30.422 1.667 RESID 224 (G): N 109.149 109.149 108.340 0.809 RESID 224 (G): C 173.813 173.813 173.488 0.325 RESID 224 (G): CA 44.512 44.512 45.536 -1.024 RESID 224 (G): H 8.376 8.376 7.608 0.768 RESID 225 (A): N 123.599 123.599 123.619 -0.020 RESID 225 (A): C 177.341 177.341 177.492 -0.151 RESID 225 (A): CA 51.878 51.878 51.546 0.332 RESID 225 (A): CB 19.169 19.169 18.795 0.374 RESID 225 (A): H 7.959 7.959 8.085 -0.126 RESID 226 (A): N 123.218 123.218 128.167 -4.949 RESID 226 (A): HA 4.350 4.350 4.393 -0.043 RESID 226 (A): C 177.520 177.520 177.414 0.106 RESID 226 (A): CA 52.535 52.535 51.822 0.713 RESID 226 (A): CB 19.171 19.171 19.511 -0.340 RESID 226 (A): H 8.169 8.169 8.522 -0.353 RESID 227 (I): N 120.086 120.086 121.484 -1.398 RESID 227 (I): HA 4.201 4.201 4.277 -0.076 RESID 227 (I): C 174.814 174.814 176.155 -1.341 RESID 227 (I): CA 60.929 60.929 60.614 0.315 RESID 227 (I): CB 38.872 38.872 37.943 0.929 RESID 227 (I): H 8.037 8.037 8.244 -0.207 RESID 228 (T): N 117.224 117.224 124.138 -6.914 RESID 228 (T): HA 4.203 4.203 4.618 -0.415 RESID 228 (T): CA 57.108 57.108 59.814 -2.706 RESID 228 (T): CB 69.945 69.945 69.586 0.359 RESID 228 (T): H 7.775 7.775 8.524 -0.749 RESID 229 (P): HA 4.750 4.750 4.466 0.284 RESID 229 (P): CA 62.480 62.480 62.663 -0.183 RESID 229 (P): CB 33.995 33.995 32.210 1.785 RESID 230 (L): N 123.629 123.629 117.701 5.928 RESID 230 (L): CA 53.076 53.076 54.721 -1.645 RESID 230 (L): CB 40.608 40.608 40.954 -0.346 RESID 230 (L): H 8.453 8.453 8.342 0.111 RESID 231 (P): HA 4.412 4.412 4.309 0.103 RESID 231 (P): C 176.571 176.571 177.440 -0.869 RESID 231 (P): CA 63.225 63.225 64.104 -0.879 RESID 231 (P): CB 31.191 31.191 32.169 -0.978 RESID 232 (S): N 115.169 115.169 110.736 4.433 RESID 232 (S): HA 4.450 4.450 4.530 -0.081 RESID 232 (S): CA 58.604 58.604 57.979 0.625 RESID 232 (S): CB 63.962 63.962 63.429 0.533 RESID 232 (S): H 8.280 8.280 7.767 0.513 RESID 233 (T): N 115.155 115.155 115.257 -0.102 RESID 233 (T): HA 4.351 4.351 4.574 -0.223 RESID 233 (T): C 177.237 177.237 173.956 3.281 RESID 233 (T): CA 61.939 61.939 62.330 -0.391 RESID 233 (T): CB 68.986 68.986 69.876 -0.890 RESID 233 (T): H 8.096 8.096 8.040 0.056 RESID 234 (Q): N 122.040 122.040 119.487 2.553 RESID 234 (Q): HA 4.681 4.681 4.199 0.482 RESID 234 (Q): C 176.177 176.177 174.579 1.598 RESID 234 (Q): CA 55.861 55.861 55.891 -0.030 RESID 234 (Q): CB 28.583 28.583 28.849 -0.266 RESID 234 (Q): H 8.256 8.256 8.137 0.119 RESID 235 (N): N 119.506 119.506 118.810 0.696 RESID 235 (N): HA 4.775 4.775 4.519 0.256 RESID 235 (N): C 174.974 174.974 174.072 0.902 RESID 235 (N): CA 53.191 53.191 53.990 -0.799 RESID 235 (N): CB 38.511 38.511 38.040 0.471 RESID 235 (N): H 8.346 8.346 8.481 -0.135 RESID 236 (G): N 109.378 109.378 109.228 0.150 RESID 236 (G): CA 44.023 44.023 44.258 -0.235 RESID 236 (G): H 7.939 7.939 8.354 -0.415 RESID 237 (P): HA 4.336 4.336 4.295 0.041 RESID 237 (P): C 175.942 175.942 176.280 -0.338 RESID 237 (P): CA 62.797 62.797 61.999 0.798 RESID 237 (P): CB 27.421 27.421 31.804 -4.383 RESID 238 (V): N 120.535 120.535 123.053 -2.518 RESID 238 (V): HA 4.195 4.195 3.891 0.304 RESID 238 (V): C 173.775 173.775 175.223 -1.448 RESID 238 (V): CA 61.173 61.173 62.807 -1.634 RESID 238 (V): CB 38.328 38.328 31.344 6.984 RESID 238 (V): H 7.986 7.986 7.825 0.161 RESID 239 (F): N 123.522 123.522 125.342 -1.820 RESID 239 (F): HA 5.539 5.539 5.125 0.414 RESID 239 (F): C 174.207 174.207 174.712 -0.505 RESID 239 (F): CA 56.993 56.993 56.573 0.420 RESID 239 (F): CB 41.743 41.743 40.245 1.498 RESID 239 (F): H 8.927 8.927 8.840 0.087 RESID 240 (A): N 120.871 120.871 126.908 -6.037 RESID 240 (A): HA 5.352 5.352 5.250 0.102 RESID 240 (A): C 174.639 174.639 175.740 -1.101 RESID 240 (A): CA 49.736 49.736 50.456 -0.720 RESID 240 (A): CB 23.480 23.480 21.549 1.931 RESID 240 (A): H 9.398 9.398 9.034 0.364 RESID 241 (K): N 121.227 121.227 126.354 -5.127 RESID 241 (K): HA 5.373 5.373 5.198 0.175 RESID 241 (K): C 176.772 176.772 176.175 0.597 RESID 241 (K): CA 53.128 53.128 54.729 -1.601 RESID 241 (K): CB 34.850 34.850 34.373 0.477 RESID 241 (K): H 8.947 8.947 8.941 0.006 RESID 242 (A): N 126.833 126.833 130.556 -3.723 RESID 242 (A): HA 4.764 4.764 4.450 0.314 RESID 242 (A): C 178.506 178.506 177.800 0.706 RESID 242 (A): CA 52.788 52.788 52.013 0.775 RESID 242 (A): CB 19.084 19.084 18.884 0.200 RESID 242 (A): H 9.373 9.373 9.013 0.360 RESID 243 (I): N 118.731 118.731 118.229 0.502 RESID 243 (I): HA 4.454 4.454 4.102 0.352 RESID 243 (I): C 174.773 174.773 175.471 -0.698 RESID 243 (I): CA 60.613 60.613 61.902 -1.289 RESID 243 (I): CB 39.232 39.232 37.476 1.756 RESID 243 (I): H 8.933 8.933 8.096 0.837 RESID 244 (Q): N 121.616 121.616 117.674 3.942 RESID 244 (Q): HA 4.283 4.283 4.496 -0.213 RESID 244 (Q): C 172.815 172.815 173.851 -1.036 RESID 244 (Q): CA 54.750 54.750 53.637 1.113 RESID 244 (Q): CB 31.469 31.469 31.123 0.346 RESID 244 (Q): H 7.438 7.438 7.543 -0.105 RESID 245 (K): N 124.215 124.215 122.206 2.009 RESID 245 (K): HA 3.962 3.962 4.550 -0.588 RESID 245 (K): C 175.679 175.679 176.280 -0.601 RESID 245 (K): CA 56.413 56.413 56.057 0.356 RESID 245 (K): CB 32.847 32.847 32.976 -0.129 RESID 245 (K): H 8.318 8.318 8.525 -0.207 RESID 246 (R): N 127.327 127.327 127.098 0.229 RESID 246 (R): HA 4.221 4.221 4.630 -0.409 RESID 246 (R): CA 56.279 56.279 55.287 0.992 RESID 246 (R): CB 32.987 32.987 31.511 1.476 RESID 246 (R): H 9.248 9.248 8.462 0.786 RESID 249 (C): HA 4.260 4.260 4.352 -0.092 RESID 249 (C): CA 55.886 55.886 57.166 -1.280 RESID 249 (C): CB 34.146 34.146 29.417 4.729 RESID 250 (A): HA 3.926 3.926 4.043 -0.117 RESID 250 (A): CA 54.344 54.344 54.578 -0.233 RESID 250 (A): CB 18.342 18.342 18.641 -0.299 RESID 251 (Y): N 110.618 110.618 111.924 -1.306 RESID 251 (Y): HA 4.489 4.489 4.767 -0.278 RESID 251 (Y): C 175.286 175.286 175.143 0.143 RESID 251 (Y): CA 56.137 56.137 55.168 0.969 RESID 251 (Y): CB 37.203 37.203 37.715 -0.512 RESID 251 (Y): H 7.037 7.037 7.376 -0.339 RESID 252 (D): N 121.835 121.835 123.003 -1.168 RESID 252 (D): HA 4.763 4.763 4.921 -0.158 RESID 252 (D): CA 52.351 52.351 53.562 -1.211 RESID 252 (D): CB 39.995 39.995 39.892 0.103 RESID 252 (D): H 7.339 7.339 7.654 -0.315 RESID 253 (K): N 123.177 123.177 121.375 1.802 RESID 253 (K): HA 4.270 4.270 4.105 0.165 RESID 253 (K): C 177.724 177.724 177.388 0.336 RESID 253 (K): CA 57.036 57.036 58.333 -1.297 RESID 253 (K): H 8.396 8.396 8.171 0.225 RESID 254 (T): N 108.317 108.317 110.181 -1.864 RESID 254 (T): HA 4.517 4.517 4.324 0.193 RESID 254 (T): C 174.012 174.012 173.396 0.616 RESID 254 (T): CA 61.036 61.036 61.573 -0.537 RESID 254 (T): CB 69.307 69.307 68.025 1.282 RESID 254 (T): H 8.217 8.217 8.284 -0.067 RESID 255 (A): N 124.762 124.762 124.670 0.092 RESID 255 (A): HA 4.524 4.524 4.985 -0.461 RESID 255 (A): C 176.630 176.630 176.022 0.608 RESID 255 (A): CA 51.352 51.352 49.997 1.355 RESID 255 (A): CB 20.135 20.135 20.355 -0.220 RESID 255 (A): H 7.096 7.096 7.341 -0.245 RESID 256 (L): N 124.379 124.379 126.008 -1.629 RESID 256 (L): HA 4.328 4.328 4.446 -0.118 RESID 256 (L): C 176.007 176.007 175.588 0.419 RESID 256 (L): CA 53.502 53.502 54.474 -0.972 RESID 256 (L): CB 44.665 44.665 44.069 0.596 RESID 256 (L): H 8.889 8.889 8.005 0.884 RESID 257 (A): N 129.619 129.619 126.679 2.940 RESID 257 (A): HA 4.445 4.445 5.453 -1.008 RESID 257 (A): C 176.813 176.813 176.611 0.202 RESID 257 (A): CA 51.179 51.179 50.834 0.345 RESID 257 (A): CB 18.973 18.973 19.798 -0.825 RESID 257 (A): H 8.529 8.529 8.210 0.319 RESID 258 (L): N 119.300 119.300 124.124 -4.824 RESID 258 (L): HA 4.782 4.782 4.664 0.118 RESID 258 (L): CA 53.259 53.259 53.672 -0.413 RESID 258 (L): CB 45.972 45.972 46.180 -0.208 RESID 258 (L): H 8.505 8.505 8.402 0.103 RESID 259 (E): N 123.919 123.919 121.202 2.717 RESID 259 (E): HA 4.516 4.516 4.509 0.007 RESID 259 (E): C 175.795 175.795 175.994 -0.199 RESID 259 (E): CA 52.896 52.896 53.929 -1.033 RESID 259 (E): H 8.943 8.943 8.257 0.686 RESID 260 (V): N 122.122 122.122 119.961 2.161 RESID 260 (V): HA 2.923 2.923 4.121 -1.198 RESID 260 (V): C 177.964 177.964 177.144 0.820 RESID 260 (V): CA 65.417 65.417 63.340 2.077 RESID 260 (V): CB 30.668 30.668 31.158 -0.490 RESID 260 (V): H 8.956 8.956 8.397 0.559 RESID 261 (G): N 116.009 116.009 117.082 -1.073 RESID 261 (G): C 176.288 176.288 174.169 2.119 RESID 261 (G): CA 44.210 44.210 44.840 -0.630 RESID 261 (G): H 8.799 8.799 9.201 -0.402 RESID 262 (D): N 121.945 121.945 121.073 0.872 RESID 262 (D): HA 4.423 4.423 4.718 -0.295 RESID 262 (D): C 175.381 175.381 174.945 0.436 RESID 262 (D): CA 55.243 55.243 54.005 1.238 RESID 262 (D): CB 41.819 41.819 42.117 -0.298 RESID 262 (D): H 8.180 8.180 7.705 0.475 RESID 263 (I): N 121.452 121.452 123.955 -2.503 RESID 263 (I): HA 4.707 4.707 4.417 0.290 RESID 263 (I): C 174.996 174.996 175.867 -0.871 RESID 263 (I): CA 59.289 59.289 59.350 -0.061 RESID 263 (I): CB 36.987 36.987 37.520 -0.533 RESID 263 (I): H 8.460 8.460 8.552 -0.092 RESID 264 (V): N 128.756 128.756 130.066 -1.310 RESID 264 (V): HA 4.309 4.309 3.971 0.338 RESID 264 (V): C 175.486 175.486 174.864 0.622 RESID 264 (V): CA 59.091 59.091 62.077 -2.986 RESID 264 (V): CB 34.541 34.541 31.250 3.291 RESID 264 (V): H 9.479 9.479 9.184 0.295 RESID 265 (K): N 128.101 128.101 129.554 -1.453 RESID 265 (K): HA 4.342 4.342 4.373 -0.031 RESID 265 (K): C 175.531 175.531 174.920 0.611 RESID 265 (K): CA 55.620 55.620 55.608 0.012 RESID 265 (K): CB 33.149 33.149 32.473 0.676 RESID 265 (K): H 8.715 8.715 8.441 0.274 RESID 266 (V): N 129.537 129.537 126.961 2.576 RESID 266 (V): HA 4.333 4.333 4.400 -0.067 RESID 266 (V): C 176.166 176.166 175.254 0.912 RESID 266 (V): CA 63.339 63.339 60.735 2.604 RESID 266 (V): CB 30.712 30.712 33.666 -2.954 RESID 266 (V): H 9.073 9.073 7.670 1.403 RESID 267 (T): N 120.020 120.020 122.762 -2.742 RESID 267 (T): HA 4.189 4.189 4.409 -0.220 RESID 267 (T): C 176.054 176.054 175.301 0.753 RESID 267 (T): CA 62.204 62.204 62.999 -0.795 RESID 267 (T): CB 68.200 68.200 69.569 -1.369 RESID 267 (T): H 9.130 9.130 8.398 0.732 RESID 268 (R): N 120.839 120.839 121.986 -1.147 RESID 268 (R): HA 4.236 4.236 4.668 -0.432 RESID 268 (R): CA 56.321 56.321 55.138 1.183 RESID 268 (R): CB 33.049 33.049 33.168 -0.119 RESID 268 (R): H 7.631 7.631 7.758 -0.127 RESID 269 (M): N 125.443 125.443 122.908 2.535 RESID 269 (M): C 174.392 174.392 174.832 -0.440 RESID 269 (M): H 8.532 8.532 8.522 0.010 RESID 270 (N): N 119.125 119.125 122.969 -3.844 RESID 270 (N): HA 4.546 4.546 4.846 -0.300 RESID 270 (N): C 172.133 172.133 174.892 -2.759 RESID 270 (N): CA 53.639 53.639 52.286 1.353 RESID 270 (N): CB 39.845 39.845 39.227 0.618 RESID 270 (N): H 6.631 6.631 8.826 -2.195 RESID 271 (I): N 122.532 122.532 125.791 -3.259 RESID 271 (I): HA 4.417 4.417 4.115 0.302 RESID 271 (I): CA 63.348 63.348 61.488 1.860 RESID 271 (I): CB 38.198 38.198 34.814 3.384 RESID 271 (I): H 8.565 8.565 8.790 -0.225 RESID 272 (N): HA 4.527 4.527 4.801 -0.274 RESID 272 (N): C 176.259 176.259 176.073 0.186 RESID 272 (N): CA 53.225 53.225 53.616 -0.391 RESID 272 (N): CB 37.565 37.565 40.486 -2.921 RESID 273 (G): N 107.043 107.043 111.047 -4.004 RESID 273 (G): C 173.216 173.216 172.095 1.121 RESID 273 (G): CA 45.299 45.299 45.414 -0.115 RESID 273 (G): H 8.086 8.086 8.135 -0.049 RESID 274 (Q): N 120.624 120.624 116.320 4.304 RESID 274 (Q): HA 4.551 4.551 4.409 0.142 RESID 274 (Q): C 175.039 175.039 174.337 0.702 RESID 274 (Q): CA 54.556 54.556 54.505 0.051 RESID 274 (Q): CB 33.698 33.698 30.977 2.721 RESID 274 (Q): H 8.045 8.045 7.649 0.396 RESID 275 (W): N 125.596 125.596 124.397 1.199 RESID 275 (W): HA 4.588 4.588 4.911 -0.323 RESID 275 (W): C 172.832 172.832 175.140 -2.308 RESID 275 (W): CA 55.296 55.296 54.660 0.636 RESID 275 (W): CB 31.393 31.393 30.563 0.830 RESID 275 (W): H 8.484 8.484 8.569 -0.085 RESID 276 (E): N 119.012 119.012 121.021 -2.009 RESID 276 (E): HA 5.190 5.190 4.735 0.455 RESID 276 (E): C 176.553 176.553 175.344 1.209 RESID 276 (E): CA 54.288 54.288 55.288 -1.000 RESID 276 (E): CB 32.851 32.851 31.604 1.247 RESID 276 (E): H 8.643 8.643 8.939 -0.296 RESID 277 (G): N 111.364 111.364 112.896 -1.532 RESID 277 (G): C 170.707 170.707 171.929 -1.222 RESID 277 (G): CA 46.723 46.723 44.581 2.142 RESID 277 (G): H 9.072 9.072 8.155 0.917 RESID 278 (E): N 117.733 117.733 125.048 -7.315 RESID 278 (E): HA 5.748 5.748 5.198 0.550 RESID 278 (E): C 176.051 176.051 175.207 0.844 RESID 278 (E): CA 53.620 53.620 54.933 -1.313 RESID 278 (E): CB 33.742 33.742 31.802 1.940 RESID 278 (E): H 8.810 8.810 8.069 0.741 RESID 279 (V): N 123.834 123.834 125.730 -1.896 RESID 279 (V): HA 4.404 4.404 4.215 0.189 RESID 279 (V): C 175.289 175.289 176.825 -1.536 RESID 279 (V): CA 61.166 61.166 63.329 -2.163 RESID 279 (V): CB 34.123 34.123 33.113 1.010 RESID 279 (V): H 8.887 8.887 8.126 0.761 RESID 280 (N): N 126.025 126.025 118.863 7.162 RESID 280 (N): HA 4.435 4.435 4.701 -0.266 RESID 280 (N): C 175.205 175.205 175.744 -0.539 RESID 280 (N): CA 45.615 45.615 53.100 -7.486 RESID 280 (N): CB 37.386 37.386 36.572 0.814 RESID 280 (N): H 9.322 9.322 8.627 0.695 RESID 281 (G): N 104.588 104.588 108.101 -3.513 RESID 281 (G): C 173.944 173.944 173.240 0.704 RESID 281 (G): CA 45.224 45.224 45.934 -0.710 RESID 281 (G): H 8.768 8.768 8.169 0.599 RESID 282 (R): N 122.567 122.567 118.946 3.621 RESID 282 (R): HA 4.559 4.559 4.543 0.016 RESID 282 (R): C 174.350 174.350 174.557 -0.207 RESID 282 (R): CA 54.933 54.933 54.622 0.311 RESID 282 (R): CB 31.765 31.765 33.559 -1.794 RESID 282 (R): H 8.149 8.149 7.816 0.333 RESID 283 (K): N 121.565 121.565 123.814 -2.249 RESID 283 (K): HA 5.584 5.584 5.164 0.420 RESID 283 (K): CA 54.143 54.143 55.487 -1.344 RESID 283 (K): CB 36.040 36.040 33.475 2.565 RESID 283 (K): H 8.424 8.424 8.640 -0.216 RESID 284 (G): C 173.006 173.006 172.612 0.394 RESID 284 (G): CA 45.886 45.886 44.591 1.295 RESID 285 (L): N 119.673 119.673 121.775 -2.102 RESID 285 (L): HA 5.718 5.718 5.139 0.579 RESID 285 (L): C 178.657 178.657 176.291 2.366 RESID 285 (L): CA 53.656 53.656 54.029 -0.373 RESID 285 (L): CB 44.813 44.813 43.158 1.655 RESID 285 (L): H 8.734 8.734 8.840 -0.106 RESID 286 (F): N 118.785 118.785 119.353 -0.568 RESID 286 (F): HA 4.521 4.521 4.918 -0.397 RESID 286 (F): CA 57.592 57.592 53.952 3.640 RESID 286 (F): CB 40.669 40.669 39.557 1.111 RESID 286 (F): H 9.120 9.120 8.184 0.935 RESID 287 (P): HA 4.385 4.385 3.915 0.470 RESID 287 (P): CA 62.814 62.814 62.203 0.611 RESID 287 (P): CB 32.133 32.133 31.512 0.621 RESID 288 (F): C 174.837 174.837 177.308 -2.471 RESID 288 (F): CA 59.020 59.020 60.225 -1.205 RESID 288 (F): CB 34.987 34.987 36.055 -1.068 RESID 289 (T): N 107.865 107.865 114.930 -7.065 RESID 289 (T): HA 3.589 3.589 4.306 -0.717 RESID 289 (T): C 176.125 176.125 175.585 0.540 RESID 289 (T): CA 62.243 62.243 65.627 -3.384 RESID 289 (T): CB 69.365 69.365 68.772 0.593 RESID 289 (T): H 6.453 6.453 8.293 -1.840 RESID 290 (H): N 119.462 119.462 116.726 2.736 RESID 290 (H): HA 4.196 4.196 4.908 -0.712 RESID 290 (H): C 175.165 175.165 174.668 0.497 RESID 290 (H): CA 57.635 57.635 56.235 1.400 RESID 290 (H): CB 29.840 29.840 30.180 -0.340 RESID 290 (H): H 7.835 7.835 8.171 -0.336 RESID 291 (V): N 110.050 110.050 112.890 -2.840 RESID 291 (V): HA 5.445 5.445 4.804 0.641 RESID 291 (V): C 173.386 173.386 174.564 -1.178 RESID 291 (V): CA 57.794 57.794 58.829 -1.035 RESID 291 (V): CB 35.784 35.784 34.830 0.954 RESID 291 (V): H 7.562 7.562 7.680 -0.118 RESID 292 (K): N 119.445 119.445 121.844 -2.399 RESID 292 (K): HA 4.857 4.857 4.718 0.139 RESID 292 (K): C 176.512 176.512 175.202 1.310 RESID 292 (K): CA 54.647 54.647 54.767 -0.120 RESID 292 (K): CB 35.665 35.665 35.569 0.096 RESID 292 (K): H 8.753 8.753 8.403 0.350 RESID 293 (I): N 128.707 128.707 127.678 1.029 RESID 293 (I): HA 4.509 4.509 4.835 -0.326 RESID 293 (I): C 175.666 175.666 175.819 -0.153 RESID 293 (I): CA 62.563 62.563 61.886 0.677 RESID 293 (I): CB 38.076 38.076 39.513 -1.437 RESID 293 (I): H 9.107 9.107 8.876 0.231 RESID 294 (F): N 126.638 126.638 125.562 1.076 RESID 294 (F): HA 4.898 4.898 4.841 0.057 RESID 294 (F): C 175.838 175.838 173.025 2.813 RESID 294 (F): CA 56.335 56.335 55.867 0.468 RESID 294 (F): CB 41.196 41.196 40.241 0.955 RESID 294 (F): H 8.716 8.716 8.640 0.076 RESID 295 (D): N 122.961 122.961 122.554 0.407 RESID 295 (D): HA 5.003 5.003 4.758 0.245 RESID 295 (D): CA 50.602 50.602 52.288 -1.686 RESID 295 (D): CB 40.754 40.754 41.129 -0.374 RESID 295 (D): H 8.418 8.418 8.489 -0.071 RESID 296 (P): HA 4.524 4.524 4.153 0.371 RESID 296 (P): C 176.807 176.807 176.855 -0.048 RESID 296 (P): CA 62.987 62.987 63.864 -0.877 RESID 296 (P): CB 32.033 32.033 32.188 -0.155 RESID 297 (Q): N 120.729 120.729 117.676 3.053 RESID 297 (Q): HA 4.274 4.274 4.247 0.027 RESID 297 (Q): CA 56.427 56.427 55.868 0.559 RESID 297 (Q): CB 28.819 28.819 29.962 -1.143 RESID 297 (Q): H 8.551 8.551 7.715 0.836 RESID 299 (P): C 176.936 176.936 176.820 0.116 RESID 299 (P): CA 63.406 63.406 63.269 0.137 RESID 299 (P): CB 31.421 31.421 31.833 -0.412 RESID 300 (D): N 119.609 119.609 121.693 -2.084 RESID 300 (D): C 176.344 176.344 176.923 -0.579 RESID 300 (D): CA 54.178 54.178 56.389 -2.211 RESID 300 (D): CB 40.661 40.661 41.155 -0.494 RESID 300 (D): H 8.239 8.239 8.292 -0.053 RESID 301 (E): N 120.462 120.462 118.472 1.990 RESID 301 (E): CA 56.188 56.188 55.653 0.535 RESID 301 (E): CB 29.507 29.507 28.637 0.870 RESID 301 (E): H 8.084 8.084 8.419 -0.335 N HA C CA CB H RESID 3 (S): ----- 0.139 -0.671 -1.283 0.318 ----- RESID 4 (A): -0.463 -0.018 ----- 0.490 1.208 0.863 RESID 5 (R): -3.952 -0.235 0.908 0.974 0.977 0.452 RESID 6 (F): -6.114 -0.023 -1.997 1.205 -0.707 -0.392 RESID 7 (D): 1.142 0.286 ----- -0.999 1.894 0.361 RESID 8 (S): ----- -0.444 0.628 3.202 0.517 ----- RESID 9 (S): -2.892 -0.250 1.675 0.891 -0.177 0.054 RESID 10 (D): -2.056 0.161 -3.247 -2.133 -1.931 -0.363 RESID 11 (R): -1.362 -1.073 -0.591 -0.878 13.738 -0.701 RESID 12 (S): 0.098 0.460 0.558 1.330 0.577 0.034 RESID 13 (A): -2.017 -0.058 0.396 -0.373 -0.358 -0.240 RESID 14 (W): -4.580 0.067 -0.559 -0.078 1.477 -0.562 RESID 15 (Y): -2.412 0.584 0.717 -1.406 -0.847 0.562 RESID 16 (M): -2.063 0.041 ----- 0.479 7.946 0.116 RESID 17 (G): ----- ----- ----- 0.621 ----- ----- RESID 18 (P): ----- 0.205 0.221 0.289 -1.297 ----- RESID 19 (V): 2.724 -0.339 1.284 1.901 -2.619 0.197 RESID 20 (S): 7.308 -0.505 ----- 0.761 0.416 0.660 RESID 21 (R): 2.062 -0.584 -0.501 -0.898 0.538 0.522 RESID 22 (Q): -1.782 -0.112 ----- -0.226 1.028 -0.305 RESID 23 (E): 2.179 -0.033 0.317 -0.181 3.260 -0.531 RESID 24 (A): 0.455 -0.168 -0.790 0.170 -0.460 0.450 RESID 25 (Q): -1.875 -0.082 -0.864 0.844 0.738 0.056 RESID 26 (T): 1.130 -0.203 0.240 1.408 0.139 -0.069 RESID 27 (R): 2.133 -0.252 0.549 0.902 -0.636 0.326 RESID 28 (L): -1.229 -0.222 0.688 0.738 1.369 -0.327 RESID 29 (Q): 0.087 -0.350 1.200 0.707 -0.911 -0.030 RESID 30 (G): 2.010 ----- 0.354 -0.042 ----- 0.711 RESID 31 (Q): -1.262 -0.140 0.038 -0.592 -0.377 -0.024 RESID 32 (R): 3.671 -0.117 -0.397 0.003 -0.029 0.337 RESID 33 (H): -0.960 0.008 0.882 -0.361 -1.609 -0.439 RESID 34 (G): -3.739 ----- 3.828 0.811 ----- 0.167 RESID 35 (M): 3.876 -0.155 0.282 1.586 -2.663 1.022 RESID 36 (F): 2.150 0.212 -0.655 0.810 2.527 0.379 RESID 37 (L): -1.088 -0.499 -0.895 0.687 -0.740 0.307 RESID 38 (V): -1.233 0.684 -1.878 -0.436 0.481 0.384 RESID 39 (R): -2.041 0.834 1.009 -0.996 2.064 1.191 RESID 40 (D): 1.725 -0.282 0.160 0.404 -1.194 -0.051 RESID 41 (S): -6.034 -0.079 ----- -0.481 -0.107 -0.642 RESID 42 (S): 8.601 -0.378 ----- 2.249 0.825 1.766 RESID 43 (T): ----- -0.291 ----- 1.651 -0.135 ----- RESID 44 (C): ----- 0.162 ----- -4.439 11.172 ----- RESID 45 (P): ----- -0.081 0.704 -0.110 0.047 ----- RESID 46 (G): 1.523 ----- 0.885 0.421 ----- 0.002 RESID 47 (D): -0.069 0.476 1.644 0.020 -1.070 0.552 RESID 48 (Y): 2.053 -0.052 -1.776 0.708 0.742 -0.293 RESID 49 (V): 0.201 0.192 -0.227 -0.636 0.646 0.961 RESID 50 (L): -1.625 -0.082 -0.420 -0.215 1.710 0.181 RESID 51 (S): 2.378 0.509 -0.154 1.822 0.848 0.233 RESID 52 (V): -2.880 0.447 -0.283 -1.001 1.530 0.258 RESID 53 (S): -2.161 0.110 1.564 0.404 -0.709 -0.378 RESID 54 (E): 3.932 0.088 0.439 1.247 -0.359 0.667 RESID 55 (N): 6.919 0.062 -0.044 0.469 -0.455 0.581 RESID 56 (S): 1.192 0.251 1.190 0.601 0.069 2.841 RESID 57 (R): 1.751 0.801 0.718 -0.569 0.570 0.096 RESID 58 (V): -1.002 0.451 -0.961 -0.591 3.812 0.080 RESID 59 (S): 1.605 0.164 -1.438 -1.020 2.466 0.603 RESID 60 (H): -4.128 0.394 0.452 -0.664 2.793 -0.296 RESID 61 (Y): -0.908 -0.127 ----- 0.481 1.923 0.132 RESID 62 (I): ----- 0.021 -0.701 -0.204 -0.493 ----- RESID 63 (I): 0.127 -0.003 1.165 -0.412 0.192 0.198 RESID 64 (N): -3.389 -0.382 0.388 0.475 1.205 0.479 RESID 65 (S): 3.150 0.046 -0.020 0.641 -0.187 0.216 RESID 66 (L): -1.520 0.048 ----- 0.103 0.042 -0.259 RESID 68 (N): ----- -0.213 -0.800 0.457 -1.167 ----- RESID 69 (R): -5.719 0.078 ----- 0.250 -1.137 0.420 RESID 70 (R): 1.142 -0.746 0.326 1.866 -1.745 -0.666 RESID 71 (F): -1.506 0.054 -0.400 0.750 1.395 -0.417 RESID 72 (K): -3.842 0.458 -1.594 -0.281 3.445 0.499 RESID 73 (I): -4.261 -0.309 -0.976 -1.165 1.974 0.428 RESID 74 (G): -0.791 ----- 0.548 0.437 ----- 0.166 RESID 75 (D): 3.791 -0.017 0.157 -0.767 -1.605 0.025 RESID 76 (Q): -0.246 ----- -1.057 -1.953 1.969 0.475 RESID 77 (E): -2.171 ----- -0.143 -1.103 2.866 -0.508 RESID 78 (F): -6.654 -0.050 -0.883 0.221 4.858 0.926 RESID 79 (D): 0.670 -0.066 -1.261 -0.015 0.577 0.326 RESID 80 (H): -3.057 -0.117 -0.110 -0.656 0.345 0.125 RESID 81 (L): -0.485 -0.264 ----- -1.154 -0.340 -0.199 RESID 82 (P): ----- -0.141 -1.819 1.753 0.103 ----- RESID 83 (A): 3.823 -0.103 1.007 0.600 -0.176 0.983 RESID 84 (L): 5.314 -1.118 -0.549 1.175 1.698 -0.292 RESID 85 (L): -1.369 -0.297 -0.400 -0.260 0.355 -0.150 RESID 86 (E): -3.241 -0.389 1.711 0.122 0.413 0.857 RESID 87 (F): 1.174 0.044 1.838 1.530 1.151 0.169 RESID 88 (Y): -1.530 0.787 -2.546 1.985 -0.870 -0.380 RESID 89 (K): -1.249 0.501 1.283 0.253 2.005 -0.156 RESID 90 (I): 0.985 0.007 -1.275 0.195 2.243 -0.522 RESID 91 (H): -1.338 -0.015 -2.340 -1.502 -2.320 0.511 RESID 92 (Y): 2.137 -0.220 2.118 0.639 3.953 0.648 RESID 93 (L): 5.429 0.075 -1.863 -0.579 -2.958 -0.544 RESID 94 (D): 5.101 0.340 0.159 0.668 -0.979 0.624 RESID 95 (T): -4.605 -0.228 0.603 -1.797 2.240 0.450 RESID 96 (T): 1.999 0.572 -1.249 -0.764 1.888 0.333 RESID 97 (T): 3.166 1.272 2.164 -2.379 2.292 -0.407 RESID 98 (L): -6.119 -0.291 1.404 5.722 -0.116 0.447 RESID 99 (I): 0.365 0.368 -1.028 0.060 1.527 0.784 RESID 100 (E): 0.385 ----- ----- -0.671 0.360 -0.780 RESID 101 (P): ----- 1.105 -0.179 -8.409 -0.404 ----- RESID 102 (A): 2.755 0.253 ----- -0.063 -0.441 0.096 RESID 103 (P): ----- -0.005 ----- -0.960 0.088 ----- RESID 104 (R): ----- -0.128 ----- -2.425 ----- ----- RESID 106 (P): ----- ----- -2.010 -5.786 -0.908 ----- RESID 107 (S): 7.424 ----- ----- 4.730 -0.997 0.458 RESID 109 (P): ----- ----- 0.990 -1.340 -0.695 ----- RESID 110 (M): -1.971 ----- 0.913 -0.606 -1.538 -0.328 RESID 111 (G): 1.655 ----- 3.740 -0.276 ----- 0.448 RESID 112 (S): 2.551 ----- ----- -2.998 0.190 -0.263 RESID 113 (V): ----- ----- -0.422 ----- ----- ----- RESID 114 (S): 2.712 ----- -0.090 -0.418 1.250 -0.219 RESID 115 (A): 3.246 ----- ----- -0.903 -0.788 0.571 RESID 119 (P): ----- ----- 0.800 ----- ----- ----- RESID 120 (T): 0.470 ----- 0.261 -2.071 -0.933 -0.557 RESID 121 (A): -0.641 ----- ----- 1.406 0.453 0.663 RESID 122 (E): ----- ----- 0.260 ----- ----- ----- RESID 123 (D): -2.973 ----- 1.900 -1.417 -0.299 -0.705 RESID 124 (N): 6.228 ----- 1.521 1.553 -2.943 0.680 RESID 125 (L): 1.872 ----- -0.322 -1.228 0.819 -0.825 RESID 126 (E): 3.495 ----- 0.352 -2.004 -0.588 0.315 RESID 127 (Y): 4.085 ----- 2.101 -0.291 0.170 0.673 RESID 128 (V): -11.002 ----- -1.030 -2.917 -1.364 -0.079 RESID 129 (R): -2.827 ----- 1.274 -1.509 -0.193 0.912 RESID 130 (T): 3.695 ----- ----- 0.451 -1.388 -0.310 RESID 131 (L): 0.299 ----- -2.495 -0.641 0.396 1.176 RESID 132 (Y): -6.812 ----- -1.885 -5.221 3.062 -0.741 RESID 133 (D): -1.382 ----- 1.181 -0.962 1.366 0.081 RESID 134 (F): -2.566 ----- ----- -2.063 -0.183 1.673 RESID 136 (G): ----- ----- -3.033 ----- ----- ----- RESID 137 (N): 2.926 ----- 0.972 -9.765 ----- 1.164 RESID 138 (D): 2.317 ----- 2.219 0.207 ----- 0.238 RESID 139 (A): 3.032 ----- 0.116 1.000 -1.669 0.062 RESID 140 (E): -2.023 ----- 1.609 -0.625 -2.473 0.181 RESID 141 (D): 1.733 ----- 1.429 1.156 -1.711 -0.329 RESID 142 (L): 1.654 ----- ----- -1.718 -1.470 1.396 RESID 143 (P): ----- ----- 2.270 ----- ----- ----- RESID 144 (F): -6.073 ----- 0.197 0.448 -0.527 1.139 RESID 145 (K): 1.860 ----- 0.702 -1.594 -1.567 0.443 RESID 146 (K): 3.963 ----- ----- 2.352 1.211 0.561 RESID 147 (G): ----- ----- 0.630 ----- ----- ----- RESID 148 (E): 2.466 ----- -0.429 2.945 1.379 0.067 RESID 149 (I): -0.387 ----- 1.679 -1.054 -2.316 -0.047 RESID 150 (L): 2.130 ----- ----- -0.928 -1.284 -0.226 RESID 151 (V): ----- ----- -0.021 ----- ----- ----- RESID 152 (I): -3.513 ----- ----- -1.709 -0.663 0.428 RESID 153 (I): -3.344 ----- 1.000 ----- ----- ----- RESID 154 (E): -0.799 ----- -0.456 0.439 -0.455 -0.531 RESID 155 (K): -3.458 ----- ----- 0.679 -0.277 0.098 RESID 157 (E): ----- ----- -1.313 -0.515 0.709 ----- RESID 158 (E): -2.307 ----- 1.073 1.233 -0.639 -0.280 RESID 159 (Q): -6.472 ----- 0.174 -1.854 -1.435 0.303 RESID 160 (W): 0.507 ----- -1.328 -0.282 -0.550 -1.005 RESID 161 (W): -0.854 ----- -1.034 -3.066 0.659 -1.044 RESID 162 (S): -3.953 ----- 0.885 -1.253 0.666 -0.305 RESID 163 (A): 2.258 ----- ----- 0.077 3.167 0.454 RESID 164 (R): -3.493 ----- 0.059 -1.355 3.529 0.095 RESID 165 (N): 0.014 ----- 1.369 -2.591 -0.285 -0.051 RESID 166 (K): -2.832 ----- 0.219 -0.408 -1.357 0.113 RESID 167 (D): 2.714 ----- -0.613 -0.669 0.511 -0.850 RESID 168 (G): 0.516 ----- 0.307 -0.117 ----- 0.100 RESID 169 (R): 4.088 ----- ----- 1.147 -2.178 -0.186 RESID 170 (V): ----- ----- 2.532 ----- ----- ----- RESID 171 (G): -0.412 ----- -1.494 0.511 ----- 0.471 RESID 172 (M): -3.357 ----- 1.300 -0.888 -2.471 0.576 RESID 173 (I): -5.452 ----- ----- -1.698 -0.088 0.319 RESID 174 (P): ----- ----- -0.997 5.082 -1.766 ----- RESID 175 (V): 4.224 ----- ----- -8.405 ----- -1.063 RESID 176 (P): ----- ----- -0.353 ----- ----- ----- RESID 177 (Y): -0.293 ----- -0.490 -0.949 -1.527 0.208 RESID 178 (V): -2.976 ----- -2.613 -0.787 0.211 0.335 RESID 179 (E): -0.747 ----- -0.089 -1.542 2.796 0.356 RESID 180 (K): 4.073 ----- -0.551 1.225 -0.553 0.689 RESID 181 (L): 1.229 ----- -1.209 -3.142 -0.947 -0.401 RESID 182 (V): 13.081 ----- 1.186 0.392 0.116 0.558 RESID 183 (R): 5.858 ----- ----- 2.564 -1.286 1.265 RESID 184 (S): ----- ----- -1.426 ----- ----- ----- RESID 185 (S): 2.585 ----- ----- 1.135 6.769 -0.504 RESID 190 (H): ----- ----- 2.999 -3.231 5.544 ----- RESID 191 (G): 3.796 ----- -0.789 0.964 ----- 0.836 RESID 192 (N): 0.064 -0.247 0.574 3.274 ----- -0.918 RESID 193 (R): 0.671 ----- ----- ----- ----- 0.743 RESID 197 (S): ----- 0.055 0.297 0.181 0.256 ----- RESID 198 (Y): 3.045 -0.062 -0.320 -0.221 -0.730 0.228 RESID 199 (G): 0.034 ----- -0.516 -0.508 ----- -0.108 RESID 200 (I): -1.494 ----- ----- 1.424 -1.873 0.227 RESID 201 (P): ----- ----- 0.092 -8.731 -2.204 ----- RESID 202 (E): -0.794 ----- ----- 5.243 3.342 -0.414 RESID 203 (P): ----- ----- ----- -0.406 -0.949 ----- RESID 204 (A): -3.908 -0.437 ----- 0.649 -1.893 -0.046 RESID 205 (H): -1.901 ----- -0.668 ----- ----- 0.037 RESID 206 (A): 0.066 -0.025 ----- -12.321 -0.145 -0.490 RESID 207 (Y): 0.687 -0.107 ----- -4.542 1.495 0.269 RESID 208 (A): ----- -0.085 0.591 -0.340 0.026 ----- RESID 209 (Q): -2.594 ----- ----- 6.306 3.349 -0.470 RESID 210 (P): ----- 0.187 ----- -1.839 ----- ----- RESID 211 (Q): ----- -0.044 ----- 0.692 1.261 ----- RESID 212 (T): ----- ----- 2.320 ----- 0.087 ----- RESID 213 (T): -7.709 ----- ----- -1.650 -0.874 0.504 RESID 214 (T): 0.854 ----- ----- -0.808 -0.227 0.409 RESID 215 (P): ----- -0.288 -0.338 0.413 -0.537 ----- RESID 216 (L): -1.398 ----- ----- -3.555 1.970 -0.390 RESID 217 (P): ----- -0.056 0.280 -0.367 0.366 ----- RESID 218 (A): 3.520 0.298 1.048 -0.478 0.567 0.339 RESID 219 (V): 0.239 -0.030 ----- -1.852 -0.074 -0.259 RESID 220 (S): 3.202 -0.206 ----- 0.196 0.519 0.265 RESID 221 (G): -5.236 ----- -1.861 -0.910 ----- -0.531 RESID 222 (S): -2.895 0.342 ----- -5.823 1.598 -0.008 RESID 223 (P): ----- -0.102 ----- 1.105 1.667 ----- RESID 224 (G): 0.809 ----- 0.325 -1.024 ----- 0.768 RESID 225 (A): -0.020 ----- -0.151 0.332 0.374 -0.126 RESID 226 (A): -4.949 -0.043 0.106 0.713 -0.340 -0.353 RESID 227 (I): -1.398 -0.076 -1.341 0.315 0.929 -0.207 RESID 228 (T): -6.914 -0.415 ----- -2.706 0.359 -0.749 RESID 229 (P): ----- 0.284 ----- -0.183 1.785 ----- RESID 230 (L): 5.928 ----- ----- -1.645 -0.346 0.111 RESID 231 (P): ----- 0.103 -0.869 -0.879 -0.978 ----- RESID 232 (S): 4.433 -0.081 ----- 0.625 0.533 0.513 RESID 233 (T): -0.102 -0.223 3.281 -0.391 -0.890 0.056 RESID 234 (Q): 2.553 0.482 1.598 -0.030 -0.266 0.119 RESID 235 (N): 0.696 0.256 0.902 -0.799 0.471 -0.135 RESID 236 (G): 0.150 ----- ----- -0.235 ----- -0.415 RESID 237 (P): ----- 0.041 -0.338 0.798 -4.383 ----- RESID 238 (V): -2.518 0.304 -1.448 -1.634 6.984 0.161 RESID 239 (F): -1.820 0.414 -0.505 0.420 1.498 0.087 RESID 240 (A): -6.037 0.102 -1.101 -0.720 1.931 0.364 RESID 241 (K): -5.127 0.175 0.597 -1.601 0.477 0.006 RESID 242 (A): -3.723 0.314 0.706 0.775 0.200 0.360 RESID 243 (I): 0.502 0.352 -0.698 -1.289 1.756 0.837 RESID 244 (Q): 3.942 -0.213 -1.036 1.113 0.346 -0.105 RESID 245 (K): 2.009 -0.588 -0.601 0.356 -0.129 -0.207 RESID 246 (R): 0.229 -0.409 ----- 0.992 1.476 0.786 RESID 249 (C): ----- -0.092 ----- -1.280 4.729 ----- RESID 250 (A): ----- -0.117 ----- -0.233 -0.299 ----- RESID 251 (Y): -1.306 -0.278 0.143 0.969 -0.512 -0.339 RESID 252 (D): -1.168 -0.158 ----- -1.211 0.103 -0.315 RESID 253 (K): 1.802 0.165 0.336 -1.297 ----- 0.225 RESID 254 (T): -1.864 0.193 0.616 -0.537 1.282 -0.067 RESID 255 (A): 0.092 -0.461 0.608 1.355 -0.220 -0.245 RESID 256 (L): -1.629 -0.118 0.419 -0.972 0.596 0.884 RESID 257 (A): 2.940 -1.008 0.202 0.345 -0.825 0.319 RESID 258 (L): -4.824 0.118 ----- -0.413 -0.208 0.103 RESID 259 (E): 2.717 0.007 -0.199 -1.033 ----- 0.686 RESID 260 (V): 2.161 -1.198 0.820 2.077 -0.490 0.559 RESID 261 (G): -1.073 ----- 2.119 -0.630 ----- -0.402 RESID 262 (D): 0.872 -0.295 0.436 1.238 -0.298 0.475 RESID 263 (I): -2.503 0.290 -0.871 -0.061 -0.533 -0.092 RESID 264 (V): -1.310 0.338 0.622 -2.986 3.291 0.295 RESID 265 (K): -1.453 -0.031 0.611 0.012 0.676 0.274 RESID 266 (V): 2.576 -0.067 0.912 2.604 -2.954 1.403 RESID 267 (T): -2.742 -0.220 0.753 -0.795 -1.369 0.732 RESID 268 (R): -1.147 -0.432 ----- 1.183 -0.119 -0.127 RESID 269 (M): 2.535 ----- -0.440 ----- ----- 0.010 RESID 270 (N): -3.844 -0.300 -2.759 1.353 0.618 -2.195 RESID 271 (I): -3.259 0.302 ----- 1.860 3.384 -0.225 RESID 272 (N): ----- -0.274 0.186 -0.391 -2.921 ----- RESID 273 (G): -4.004 ----- 1.121 -0.115 ----- -0.049 RESID 274 (Q): 4.304 0.142 0.702 0.051 2.721 0.396 RESID 275 (W): 1.199 -0.323 -2.308 0.636 0.830 -0.085 RESID 276 (E): -2.009 0.455 1.209 -1.000 1.247 -0.296 RESID 277 (G): -1.532 ----- -1.222 2.142 ----- 0.917 RESID 278 (E): -7.315 0.550 0.844 -1.313 1.940 0.741 RESID 279 (V): -1.896 0.189 -1.536 -2.163 1.010 0.761 RESID 280 (N): 7.162 -0.266 -0.539 -7.486 0.814 0.695 RESID 281 (G): -3.513 ----- 0.704 -0.710 ----- 0.599 RESID 282 (R): 3.621 0.016 -0.207 0.311 -1.794 0.333 RESID 283 (K): -2.249 0.420 ----- -1.344 2.565 -0.216 RESID 284 (G): ----- ----- 0.394 1.295 ----- ----- RESID 285 (L): -2.102 0.579 2.366 -0.373 1.655 -0.106 RESID 286 (F): -0.568 -0.397 ----- 3.640 1.111 0.935 RESID 287 (P): ----- 0.470 ----- 0.611 0.621 ----- RESID 288 (F): ----- ----- -2.471 -1.205 -1.068 ----- RESID 289 (T): -7.065 -0.717 0.540 -3.384 0.593 -1.840 RESID 290 (H): 2.736 -0.712 0.497 1.400 -0.340 -0.336 RESID 291 (V): -2.840 0.641 -1.178 -1.035 0.954 -0.118 RESID 292 (K): -2.399 0.139 1.310 -0.120 0.096 0.350 RESID 293 (I): 1.029 -0.326 -0.153 0.677 -1.437 0.231 RESID 294 (F): 1.076 0.057 2.813 0.468 0.955 0.076 RESID 295 (D): 0.407 0.245 ----- -1.686 -0.374 -0.071 RESID 296 (P): ----- 0.371 -0.048 -0.877 -0.155 ----- RESID 297 (Q): 3.053 0.027 ----- 0.559 -1.143 0.836 RESID 299 (P): ----- ----- 0.116 0.137 -0.412 ----- RESID 300 (D): -2.084 ----- -0.579 -2.211 -0.494 -0.053 RESID 301 (E): 1.990 ----- ----- 0.535 0.870 -0.335 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 232 Average Difference: 0.177 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 198 Average Difference: -0.017 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 211 Average Difference: -0.097 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 2.128 ppm Count: 267 Average Difference: 0.340 +/- 2.105 ppm DATA CS_STAT_INFO CB RMS: 2.075 ppm Count: 242 Average Difference: -0.418 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 231 Average Difference: -0.144 +/- 0.575 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.697 -0.176 RESID 2 (S): CA 58.326 58.326 58.362 -0.036 RESID 2 (S): CB 64.062 64.062 65.085 -1.023 RESID 3 (S): HA 4.465 4.465 4.326 0.139 RESID 3 (S): C 173.887 173.887 173.610 0.277 RESID 3 (S): CA 58.374 58.374 59.640 -1.266 RESID 3 (S): CB 63.920 63.920 63.590 0.330 RESID 4 (A): N 124.755 124.755 123.478 1.277 RESID 4 (A): HA 4.547 4.547 4.591 -0.044 RESID 4 (A): CA 52.737 52.737 52.285 0.452 RESID 4 (A): CB 19.636 19.636 18.631 1.006 RESID 4 (A): H 8.244 8.244 8.006 0.238 RESID 5 (R): N 120.383 120.383 128.262 -7.879 RESID 5 (R): HA 4.524 4.524 4.646 -0.122 RESID 5 (R): C 175.611 175.611 174.204 1.407 RESID 5 (R): CA 56.082 56.082 55.550 0.532 RESID 5 (R): CB 30.695 30.695 31.156 -0.461 RESID 5 (R): H 8.727 8.727 8.242 0.485 RESID 6 (F): N 115.159 115.159 120.612 -5.453 RESID 6 (F): HA 4.786 4.786 4.745 0.041 RESID 6 (F): C 172.076 172.076 173.322 -1.246 RESID 6 (F): CA 56.640 56.640 55.800 0.840 RESID 6 (F): CB 40.378 40.378 40.943 -0.565 RESID 6 (F): H 7.536 7.536 7.692 -0.156 RESID 7 (D): N 121.846 121.846 121.976 -0.130 RESID 7 (D): HA 4.846 4.846 4.750 0.096 RESID 7 (D): CA 52.327 52.327 54.008 -1.681 RESID 7 (D): CB 41.298 41.298 41.960 -0.662 RESID 7 (D): H 9.062 9.062 8.743 0.319 RESID 8 (S): HA 3.950 3.950 4.252 -0.302 RESID 8 (S): C 174.705 174.705 175.389 -0.684 RESID 8 (S): CA 61.937 61.937 60.337 1.600 RESID 8 (S): CB 62.260 62.260 63.265 -1.005 RESID 9 (S): N 114.373 114.373 115.951 -1.578 RESID 9 (S): HA 4.529 4.529 4.766 -0.237 RESID 9 (S): C 175.089 175.089 174.094 0.995 RESID 9 (S): CA 59.851 59.851 59.667 0.184 RESID 9 (S): CB 64.246 64.246 64.129 0.117 RESID 9 (S): H 8.722 8.722 8.290 0.432 RESID 10 (D): N 121.818 121.818 123.570 -1.752 RESID 10 (D): HA 4.730 4.730 4.513 0.217 RESID 10 (D): C 174.455 174.455 176.658 -2.203 RESID 10 (D): CA 52.432 52.432 54.069 -1.637 RESID 10 (D): CB 39.607 39.607 40.536 -0.929 RESID 10 (D): H 7.600 7.600 8.180 -0.580 RESID 11 (R): N 125.238 125.238 125.620 -0.382 RESID 11 (R): HA 1.936 1.936 2.655 -0.719 RESID 11 (R): C 176.916 176.916 177.031 -0.115 RESID 11 (R): CA 57.451 57.451 58.623 -1.172 RESID 11 (R): CB 43.014 43.014 29.868 13.146 RESID 11 (R): H 7.739 7.739 7.816 -0.077 RESID 12 (S): N 112.065 112.065 112.404 -0.339 RESID 12 (S): HA 4.695 4.695 4.180 0.515 RESID 12 (S): C 175.092 175.092 174.337 0.755 RESID 12 (S): CA 60.785 60.785 60.777 0.008 RESID 12 (S): CB 62.889 62.889 62.700 0.188 RESID 12 (S): H 7.888 7.888 8.229 -0.341 RESID 13 (A): N 122.249 122.249 123.364 -1.115 RESID 13 (A): HA 4.216 4.216 4.436 -0.220 RESID 13 (A): C 178.069 178.069 177.220 0.849 RESID 13 (A): CA 53.562 53.562 53.790 -0.228 RESID 13 (A): CB 19.339 19.339 19.467 -0.128 RESID 13 (A): H 7.418 7.418 7.660 -0.242 RESID 14 (W): N 107.433 107.433 111.984 -4.551 RESID 14 (W): HA 4.785 4.785 4.625 0.160 RESID 14 (W): C 175.286 175.286 175.555 -0.269 RESID 14 (W): CA 55.212 55.212 55.232 -0.020 RESID 14 (W): CB 32.776 32.776 31.178 1.598 RESID 14 (W): H 6.273 6.273 6.941 -0.668 RESID 15 (Y): N 122.315 122.315 124.518 -2.203 RESID 15 (Y): HA 5.436 5.436 4.733 0.703 RESID 15 (Y): C 175.325 175.325 174.575 0.750 RESID 15 (Y): CA 56.609 56.609 58.347 -1.738 RESID 15 (Y): CB 36.940 36.940 37.712 -0.772 RESID 15 (Y): H 8.221 8.221 7.463 0.758 RESID 16 (M): N 126.031 126.031 127.887 -1.856 RESID 16 (M): HA 4.462 4.462 4.251 0.211 RESID 16 (M): CA 53.046 53.046 53.318 -0.272 RESID 16 (M): CB 41.114 41.114 33.098 8.016 RESID 16 (M): H 8.989 8.989 8.488 0.501 RESID 17 (G): CA 45.803 45.803 45.219 0.584 RESID 18 (P): HA 4.675 4.675 4.429 0.246 RESID 18 (P): C 175.943 175.943 175.731 0.212 RESID 18 (P): CA 63.647 63.647 63.001 0.646 RESID 18 (P): CB 29.276 29.276 30.050 -0.774 RESID 19 (V): N 126.159 126.159 120.977 5.182 RESID 19 (V): HA 4.011 4.011 4.376 -0.365 RESID 19 (V): C 175.812 175.812 174.954 0.858 RESID 19 (V): CA 62.355 62.355 60.069 2.285 RESID 19 (V): CB 33.468 33.468 35.678 -2.210 RESID 19 (V): H 7.851 7.851 8.271 -0.420 RESID 20 (S): N 123.950 123.950 115.442 8.508 RESID 20 (S): HA 4.453 4.453 5.084 -0.631 RESID 20 (S): CA 57.631 57.631 56.616 1.015 RESID 20 (S): CB 65.951 65.951 65.565 0.386 RESID 20 (S): H 8.800 8.800 8.074 0.726 RESID 21 (R): N 123.461 123.461 121.606 1.855 RESID 21 (R): HA 3.489 3.489 4.082 -0.593 RESID 21 (R): C 178.164 178.164 178.418 -0.254 RESID 21 (R): CA 60.025 60.025 60.189 -0.164 RESID 21 (R): CB 30.334 30.334 29.976 0.358 RESID 21 (R): H 9.307 9.307 8.869 0.438 RESID 22 (Q): N 116.591 116.591 117.260 -0.669 RESID 22 (Q): HA 4.008 4.008 4.076 -0.068 RESID 22 (Q): CA 59.095 59.095 58.788 0.307 RESID 22 (Q): CB 29.249 29.249 27.937 1.312 RESID 22 (Q): H 8.394 8.394 8.492 -0.098 RESID 23 (E): N 122.191 122.191 121.009 1.182 RESID 23 (E): HA 4.037 4.037 4.020 0.017 RESID 23 (E): C 178.986 178.986 178.885 0.101 RESID 23 (E): CA 59.081 59.081 59.316 -0.234 RESID 23 (E): CB 31.896 31.896 29.239 2.657 RESID 23 (E): H 8.106 8.106 7.893 0.213 RESID 24 (A): N 121.964 121.964 121.640 0.324 RESID 24 (A): HA 3.762 3.762 3.933 -0.171 RESID 24 (A): C 178.653 178.653 179.412 -0.759 RESID 24 (A): CA 55.480 55.480 55.513 -0.033 RESID 24 (A): CB 18.049 18.049 18.495 -0.446 RESID 24 (A): H 8.732 8.732 8.247 0.485 RESID 25 (Q): N 116.229 116.229 117.977 -1.748 RESID 25 (Q): HA 3.950 3.950 4.008 -0.058 RESID 25 (Q): C 177.442 177.442 178.429 -0.987 RESID 25 (Q): CA 59.651 59.651 58.496 1.155 RESID 25 (Q): CB 29.308 29.308 28.372 0.936 RESID 25 (Q): H 8.391 8.391 8.056 0.335 RESID 26 (T): N 115.105 115.105 115.824 -0.719 RESID 26 (T): HA 3.920 3.920 3.996 -0.076 RESID 26 (T): C 176.835 176.835 177.431 -0.596 RESID 26 (T): CA 66.335 66.335 66.083 0.252 RESID 26 (T): CB 68.876 68.876 68.754 0.122 RESID 26 (T): H 8.223 8.223 7.684 0.539 RESID 27 (R): N 119.096 119.096 118.397 0.699 RESID 27 (R): HA 4.047 4.047 4.155 -0.108 RESID 27 (R): C 177.245 177.245 176.651 0.594 RESID 27 (R): CA 58.528 58.528 57.881 0.647 RESID 27 (R): CB 30.184 30.184 30.439 -0.255 RESID 27 (R): H 8.093 8.093 7.902 0.191 RESID 28 (L): N 114.602 114.602 115.431 -0.829 RESID 28 (L): HA 4.325 4.325 4.466 -0.141 RESID 28 (L): C 177.197 177.197 176.477 0.720 RESID 28 (L): CA 55.143 55.143 53.846 1.297 RESID 28 (L): CB 44.902 44.902 42.970 1.932 RESID 28 (L): H 7.438 7.438 7.237 0.201 RESID 29 (Q): N 121.312 121.312 121.048 0.264 RESID 29 (Q): HA 3.856 3.856 4.193 -0.337 RESID 29 (Q): C 178.048 178.048 176.630 1.418 RESID 29 (Q): CA 57.691 57.691 56.652 1.039 RESID 29 (Q): CB 27.293 27.293 27.359 -0.066 RESID 29 (Q): H 8.250 8.250 7.649 0.601 RESID 30 (G): N 116.768 116.768 115.226 1.542 RESID 30 (G): C 174.914 174.914 174.612 0.302 RESID 30 (G): CA 45.491 45.491 45.305 0.186 RESID 30 (G): H 9.135 9.135 8.230 0.905 RESID 31 (Q): N 117.979 117.979 119.550 -1.571 RESID 31 (Q): HA 4.329 4.329 4.366 -0.037 RESID 31 (Q): C 177.174 177.174 175.431 1.743 RESID 31 (Q): CA 53.910 53.910 54.723 -0.813 RESID 31 (Q): CB 29.574 29.574 29.942 -0.367 RESID 31 (Q): H 7.695 7.695 7.553 0.142 RESID 32 (R): N 123.918 123.918 119.746 4.172 RESID 32 (R): HA 3.940 3.940 3.976 -0.036 RESID 32 (R): C 175.810 175.810 176.403 -0.593 RESID 32 (R): CA 56.770 56.770 56.828 -0.058 RESID 32 (R): CB 30.074 30.074 30.575 -0.501 RESID 32 (R): H 8.955 8.955 8.581 0.374 RESID 33 (H): N 122.248 122.248 123.553 -1.305 RESID 33 (H): HA 4.627 4.627 4.707 -0.080 RESID 33 (H): C 177.089 177.089 176.175 0.914 RESID 33 (H): CA 55.858 55.858 56.754 -0.896 RESID 33 (H): CB 28.648 28.648 30.355 -1.707 RESID 33 (H): H 8.302 8.302 8.541 -0.239 RESID 34 (G): N 109.518 109.518 110.923 -1.405 RESID 34 (G): C 176.730 176.730 173.809 2.921 RESID 34 (G): CA 45.967 45.967 45.042 0.925 RESID 34 (G): H 9.496 9.496 8.735 0.761 RESID 35 (M): N 125.193 125.193 122.532 2.661 RESID 35 (M): HA 5.750 5.750 5.508 0.242 RESID 35 (M): C 174.388 174.388 174.946 -0.558 RESID 35 (M): CA 55.762 55.762 56.152 -0.390 RESID 35 (M): CB 32.706 32.706 34.223 -1.517 RESID 35 (M): H 8.359 8.359 7.290 1.069 RESID 36 (F): N 123.311 123.311 117.935 5.376 RESID 36 (F): HA 5.985 5.985 5.812 0.173 RESID 36 (F): C 172.140 172.140 172.895 -0.755 RESID 36 (F): CA 55.755 55.755 55.184 0.571 RESID 36 (F): CB 45.197 45.197 42.792 2.405 RESID 36 (F): H 8.261 8.261 7.643 0.618 RESID 37 (L): N 114.652 114.652 116.456 -1.804 RESID 37 (L): HA 4.489 4.489 5.131 -0.642 RESID 37 (L): C 174.033 174.033 175.087 -1.054 RESID 37 (L): CA 55.382 55.382 54.536 0.846 RESID 37 (L): CB 44.791 44.791 45.423 -0.632 RESID 37 (L): H 9.292 9.292 9.009 0.283 RESID 38 (V): N 121.009 121.009 122.962 -1.953 RESID 38 (V): HA 5.504 5.504 4.613 0.891 RESID 38 (V): C 173.581 173.581 175.469 -1.888 RESID 38 (V): CA 61.316 61.316 62.101 -0.785 RESID 38 (V): CB 33.302 33.302 32.041 1.261 RESID 38 (V): H 8.991 8.991 8.539 0.452 RESID 39 (R): N 124.863 124.863 127.599 -2.736 RESID 39 (R): HA 5.444 5.444 4.929 0.515 RESID 39 (R): C 175.772 175.772 174.962 0.810 RESID 39 (R): CA 52.558 52.558 53.414 -0.856 RESID 39 (R): CB 34.980 34.980 32.515 2.465 RESID 39 (R): H 9.569 9.569 8.298 1.271 RESID 40 (D): N 122.330 122.330 119.612 2.718 RESID 40 (D): HA 4.785 4.785 5.138 -0.353 RESID 40 (D): C 176.332 176.332 175.888 0.444 RESID 40 (D): CA 55.334 55.334 54.387 0.947 RESID 40 (D): CB 40.650 40.650 42.572 -1.922 RESID 40 (D): H 8.413 8.413 8.313 0.100 RESID 41 (S): N 114.363 114.363 119.290 -4.927 RESID 41 (S): HA 4.506 4.506 4.340 0.166 RESID 41 (S): CA 57.525 57.525 58.229 -0.704 RESID 41 (S): CB 63.706 63.706 63.596 0.111 RESID 41 (S): H 7.791 7.791 8.476 -0.685 RESID 42 (S): N 126.932 126.932 122.683 4.249 RESID 42 (S): HA 4.410 4.410 4.601 -0.191 RESID 42 (S): CA 60.362 60.362 59.853 0.509 RESID 42 (S): CB 63.707 63.707 63.286 0.421 RESID 42 (S): H 10.519 10.519 8.820 1.699 RESID 43 (T): HA 4.097 4.097 4.467 -0.370 RESID 43 (T): CA 64.722 64.722 62.440 2.282 RESID 43 (T): CB 69.439 69.439 70.274 -0.835 RESID 44 (C): HA 5.100 5.100 4.959 0.141 RESID 44 (C): CA 51.779 51.779 56.177 -4.398 RESID 44 (C): CB 41.314 41.314 29.360 11.954 RESID 45 (P): HA 4.278 4.278 4.219 0.059 RESID 45 (P): C 178.127 178.127 177.455 0.672 RESID 45 (P): CA 64.151 64.151 64.506 -0.355 RESID 45 (P): CB 31.596 31.596 31.326 0.270 RESID 46 (G): N 114.947 114.947 114.781 0.166 RESID 46 (G): C 174.701 174.701 174.376 0.325 RESID 46 (G): CA 45.225 45.225 44.869 0.356 RESID 46 (G): H 8.812 8.812 9.235 -0.423 RESID 47 (D): N 120.862 120.862 122.990 -2.128 RESID 47 (D): HA 5.235 5.235 4.559 0.676 RESID 47 (D): C 176.480 176.480 174.945 1.535 RESID 47 (D): CA 53.591 53.591 54.653 -1.062 RESID 47 (D): CB 41.707 41.707 41.905 -0.198 RESID 47 (D): H 7.997 7.997 7.804 0.193 RESID 48 (Y): N 118.473 118.473 115.754 2.719 RESID 48 (Y): HA 5.431 5.431 5.241 0.190 RESID 48 (Y): C 173.783 173.783 175.778 -1.995 RESID 48 (Y): CA 56.891 56.891 56.625 0.266 RESID 48 (Y): CB 43.274 43.274 43.226 0.048 RESID 48 (Y): H 8.892 8.892 9.152 -0.260 RESID 49 (V): N 119.105 119.105 119.223 -0.118 RESID 49 (V): HA 4.800 4.800 4.577 0.223 RESID 49 (V): C 174.397 174.397 174.602 -0.205 RESID 49 (V): CA 61.439 61.439 61.995 -0.556 RESID 49 (V): CB 35.388 35.388 34.612 0.776 RESID 49 (V): H 9.661 9.661 8.644 1.017 RESID 50 (L): N 129.599 129.599 131.187 -1.588 RESID 50 (L): HA 5.033 5.033 5.210 -0.177 RESID 50 (L): C 175.001 175.001 175.408 -0.407 RESID 50 (L): CA 53.352 53.352 53.852 -0.500 RESID 50 (L): CB 44.062 44.062 42.333 1.729 RESID 50 (L): H 9.405 9.405 9.268 0.137 RESID 51 (S): N 126.895 126.895 124.823 2.072 RESID 51 (S): HA 5.731 5.731 5.062 0.669 RESID 51 (S): C 173.094 173.094 173.393 -0.299 RESID 51 (S): CA 58.834 58.834 57.447 1.387 RESID 51 (S): CB 64.977 64.977 63.879 1.098 RESID 51 (S): H 9.094 9.094 9.122 -0.028 RESID 52 (V): N 121.777 121.777 125.644 -3.867 RESID 52 (V): HA 5.066 5.066 4.700 0.366 RESID 52 (V): C 174.573 174.573 174.536 0.037 RESID 52 (V): CA 59.535 59.535 60.330 -0.795 RESID 52 (V): CB 36.834 36.834 34.928 1.906 RESID 52 (V): H 8.816 8.816 8.963 -0.147 RESID 53 (S): N 120.489 120.489 121.117 -0.628 RESID 53 (S): HA 4.811 4.811 4.515 0.296 RESID 53 (S): C 174.065 174.065 172.753 1.312 RESID 53 (S): CA 57.496 57.496 58.118 -0.623 RESID 53 (S): CB 62.623 62.623 63.237 -0.614 RESID 53 (S): H 8.780 8.780 9.049 -0.269 RESID 54 (E): N 132.020 132.020 128.173 3.847 RESID 54 (E): HA 4.250 4.250 4.194 0.056 RESID 54 (E): C 175.387 175.387 175.085 0.302 RESID 54 (E): CA 56.999 56.999 55.861 1.139 RESID 54 (E): CB 32.556 32.556 33.101 -0.545 RESID 54 (E): H 8.472 8.472 7.704 0.768 RESID 55 (N): N 126.517 126.517 122.535 3.982 RESID 55 (N): HA 4.220 4.220 4.228 -0.008 RESID 55 (N): C 174.546 174.546 175.032 -0.486 RESID 55 (N): CA 54.770 54.770 54.123 0.647 RESID 55 (N): CB 37.314 37.314 37.392 -0.078 RESID 55 (N): H 8.853 8.853 8.104 0.749 RESID 56 (S): N 112.009 112.009 110.550 1.459 RESID 56 (S): HA 4.334 4.334 4.130 0.204 RESID 56 (S): C 173.354 173.354 173.039 0.315 RESID 56 (S): CA 59.966 59.966 60.067 -0.101 RESID 56 (S): CB 62.242 62.242 62.006 0.236 RESID 56 (S): H 10.418 10.418 8.113 2.305 RESID 57 (R): N 121.764 121.764 118.806 2.958 RESID 57 (R): HA 5.167 5.167 4.338 0.829 RESID 57 (R): C 174.983 174.983 173.904 1.079 RESID 57 (R): CA 54.550 54.550 55.452 -0.902 RESID 57 (R): CB 31.886 31.886 31.370 0.516 RESID 57 (R): H 8.097 8.097 8.313 -0.216 RESID 58 (V): N 121.866 121.866 122.275 -0.409 RESID 58 (V): HA 4.768 4.768 4.190 0.578 RESID 58 (V): C 175.388 175.388 175.862 -0.474 RESID 58 (V): CA 61.818 61.818 62.604 -0.786 RESID 58 (V): CB 34.135 34.135 30.435 3.700 RESID 58 (V): H 8.081 8.081 8.165 -0.084 RESID 59 (S): N 124.445 124.445 124.057 0.388 RESID 59 (S): HA 4.462 4.462 4.265 0.197 RESID 59 (S): C 172.185 172.185 173.078 -0.893 RESID 59 (S): CA 56.629 56.629 58.198 -1.569 RESID 59 (S): CB 66.218 66.218 63.614 2.604 RESID 59 (S): H 9.082 9.082 8.491 0.591 RESID 60 (H): N 121.224 121.224 125.524 -4.300 RESID 60 (H): HA 4.885 4.885 4.666 0.219 RESID 60 (H): C 174.674 174.674 174.353 0.321 RESID 60 (H): CA 54.900 54.900 55.576 -0.676 RESID 60 (H): CB 32.331 32.331 30.142 2.189 RESID 60 (H): H 8.331 8.331 8.509 -0.178 RESID 61 (Y): N 124.780 124.780 124.573 0.207 RESID 61 (Y): HA 4.655 4.655 4.760 -0.105 RESID 61 (Y): CA 57.409 57.409 56.269 1.140 RESID 61 (Y): CB 39.785 39.785 38.889 0.896 RESID 61 (Y): H 9.273 9.273 9.266 0.007 RESID 62 (I): HA 4.298 4.298 4.319 -0.021 RESID 62 (I): C 174.817 174.817 175.332 -0.515 RESID 62 (I): CA 61.908 61.908 61.666 0.242 RESID 62 (I): CB 38.321 38.321 38.786 -0.465 RESID 63 (I): N 128.552 128.552 128.984 -0.432 RESID 63 (I): HA 4.788 4.788 4.752 0.036 RESID 63 (I): C 175.982 175.982 175.156 0.826 RESID 63 (I): CA 59.629 59.629 59.901 -0.272 RESID 63 (I): CB 39.747 39.747 38.885 0.862 RESID 63 (I): H 9.155 9.155 8.753 0.402 RESID 64 (N): N 123.240 123.240 127.865 -4.625 RESID 64 (N): HA 4.857 4.857 5.153 -0.296 RESID 64 (N): C 175.324 175.324 174.524 0.800 RESID 64 (N): CA 53.736 53.736 53.273 0.463 RESID 64 (N): CB 41.531 41.531 40.272 1.259 RESID 64 (N): H 9.379 9.379 8.902 0.477 RESID 65 (S): N 121.157 121.157 118.966 2.191 RESID 65 (S): HA 4.548 4.548 4.609 -0.061 RESID 65 (S): C 174.328 174.328 174.414 -0.086 RESID 65 (S): CA 58.306 58.306 58.019 0.287 RESID 65 (S): CB 62.878 62.878 62.715 0.163 RESID 65 (S): H 9.195 9.195 9.479 -0.284 RESID 66 (L): N 127.417 127.417 128.061 -0.644 RESID 66 (L): HA 4.605 4.605 4.398 0.207 RESID 66 (L): CA 52.888 52.888 53.367 -0.478 RESID 66 (L): CB 41.799 41.799 41.368 0.431 RESID 66 (L): H 8.143 8.143 7.955 0.188 RESID 68 (N): HA 4.386 4.386 4.623 -0.237 RESID 68 (N): C 174.487 174.487 174.953 -0.466 RESID 68 (N): CA 53.365 53.365 52.899 0.466 RESID 68 (N): CB 36.778 36.778 37.502 -0.724 RESID 69 (R): N 111.329 111.329 113.896 -2.567 RESID 69 (R): HA 3.876 3.876 3.814 0.062 RESID 69 (R): CA 57.393 57.393 57.100 0.293 RESID 69 (R): CB 26.665 26.665 26.857 -0.192 RESID 69 (R): H 8.191 8.191 7.970 0.221 RESID 70 (R): N 116.120 116.120 115.896 0.224 RESID 70 (R): HA 4.556 4.556 4.992 -0.436 RESID 70 (R): C 174.882 174.882 174.016 0.866 RESID 70 (R): CA 55.509 55.509 53.655 1.854 RESID 70 (R): CB 31.771 31.771 33.825 -2.054 RESID 70 (R): H 6.667 6.667 7.202 -0.535 RESID 71 (F): N 116.313 116.313 117.818 -1.505 RESID 71 (F): HA 5.540 5.540 5.598 -0.058 RESID 71 (F): C 174.391 174.391 175.011 -0.620 RESID 71 (F): CA 57.528 57.528 56.637 0.891 RESID 71 (F): CB 44.115 44.115 42.567 1.548 RESID 71 (F): H 8.700 8.700 8.189 0.511 RESID 72 (K): N 122.770 122.770 126.418 -3.648 RESID 72 (K): HA 5.483 5.483 4.865 0.618 RESID 72 (K): C 173.923 173.923 175.375 -1.452 RESID 72 (K): CA 54.855 54.855 55.297 -0.442 RESID 72 (K): CB 37.710 37.710 34.653 3.057 RESID 72 (K): H 9.138 9.138 8.493 0.645 RESID 73 (I): N 124.576 124.576 129.896 -5.320 RESID 73 (I): HA 4.955 4.955 4.797 0.158 RESID 73 (I): C 175.728 175.728 175.863 -0.135 RESID 73 (I): CA 58.935 58.935 60.414 -1.479 RESID 73 (I): CB 40.965 40.965 38.036 2.929 RESID 73 (I): H 8.826 8.826 9.108 -0.282 RESID 74 (G): N 118.718 118.718 116.853 1.865 RESID 74 (G): C 174.436 174.436 173.215 1.221 RESID 74 (G): CA 47.401 47.401 46.617 0.784 RESID 74 (G): H 9.317 9.317 9.485 -0.168 RESID 75 (D): N 125.691 125.691 118.388 7.303 RESID 75 (D): HA 4.713 4.713 4.510 0.203 RESID 75 (D): C 175.841 175.841 174.627 1.214 RESID 75 (D): CA 53.815 53.815 54.473 -0.658 RESID 75 (D): CB 41.288 41.288 41.032 0.255 RESID 75 (D): H 8.665 8.665 8.448 0.217 RESID 76 (Q): N 120.368 120.368 121.444 -1.076 RESID 76 (Q): C 173.630 173.630 174.518 -0.888 RESID 76 (Q): CA 54.254 54.254 56.366 -2.112 RESID 76 (Q): CB 31.248 31.248 29.033 2.215 RESID 76 (Q): H 8.289 8.289 7.941 0.348 RESID 77 (E): N 120.435 120.435 122.879 -2.444 RESID 77 (E): C 175.484 175.484 174.989 0.495 RESID 77 (E): CA 54.203 54.203 54.484 -0.282 RESID 77 (E): CB 33.141 33.141 31.398 1.743 RESID 77 (E): H 7.732 7.732 8.191 -0.459 RESID 78 (F): N 117.911 117.911 122.819 -4.908 RESID 78 (F): HA 4.659 4.659 4.713 -0.054 RESID 78 (F): C 175.673 175.673 176.657 -0.984 RESID 78 (F): CA 57.160 57.160 56.230 0.930 RESID 78 (F): CB 45.405 45.405 41.069 4.336 RESID 78 (F): H 9.235 9.235 8.532 0.703 RESID 79 (D): N 119.296 119.296 117.837 1.459 RESID 79 (D): HA 4.462 4.462 4.444 0.018 RESID 79 (D): C 174.482 174.482 175.660 -1.178 RESID 79 (D): CA 56.629 56.629 55.928 0.701 RESID 79 (D): CB 41.697 41.697 40.916 0.781 RESID 79 (D): H 9.187 9.187 8.810 0.377 RESID 80 (H): N 107.631 107.631 111.496 -3.865 RESID 80 (H): HA 5.022 5.022 5.025 -0.003 RESID 80 (H): C 174.626 174.626 174.663 -0.037 RESID 80 (H): CA 54.223 54.223 55.077 -0.854 RESID 80 (H): CB 32.205 32.205 30.752 1.453 RESID 80 (H): H 7.200 7.200 7.139 0.061 RESID 81 (L): N 120.710 120.710 120.857 -0.147 RESID 81 (L): HA 3.804 3.804 4.144 -0.340 RESID 81 (L): CA 58.709 58.709 60.211 -1.502 RESID 81 (L): CB 39.646 39.646 40.039 -0.393 RESID 81 (L): H 8.886 8.886 9.128 -0.242 RESID 82 (P): HA 4.020 4.020 4.335 -0.315 RESID 82 (P): C 175.619 175.619 176.834 -1.215 RESID 82 (P): CA 67.025 67.025 64.891 2.134 RESID 82 (P): CB 30.962 30.962 31.102 -0.140 RESID 83 (A): N 124.281 124.281 118.558 5.723 RESID 83 (A): HA 4.019 4.019 4.282 -0.263 RESID 83 (A): C 179.709 179.709 178.783 0.926 RESID 83 (A): CA 54.985 54.985 54.108 0.877 RESID 83 (A): CB 18.425 18.425 18.919 -0.494 RESID 83 (A): H 8.527 8.527 7.791 0.736 RESID 84 (L): N 122.960 122.960 118.104 4.856 RESID 84 (L): HA 1.917 1.917 2.975 -1.058 RESID 84 (L): C 177.652 177.652 178.264 -0.612 RESID 84 (L): CA 58.261 58.261 57.412 0.849 RESID 84 (L): CB 42.544 42.544 40.919 1.625 RESID 84 (L): H 6.982 6.982 7.267 -0.285 RESID 85 (L): N 117.940 117.940 118.675 -0.735 RESID 85 (L): HA 3.463 3.463 3.808 -0.345 RESID 85 (L): C 178.809 178.809 178.325 0.484 RESID 85 (L): CA 57.522 57.522 57.338 0.184 RESID 85 (L): CB 41.242 41.242 41.249 -0.007 RESID 85 (L): H 7.773 7.773 7.591 0.182 RESID 86 (E): N 115.762 115.762 117.391 -1.629 RESID 86 (E): HA 3.540 3.540 4.053 -0.513 RESID 86 (E): C 180.228 180.228 178.365 1.863 RESID 86 (E): CA 58.943 58.943 57.945 0.998 RESID 86 (E): CB 29.561 29.561 29.642 -0.081 RESID 86 (E): H 8.300 8.300 7.447 0.853 RESID 87 (F): N 121.135 121.135 121.228 -0.093 RESID 87 (F): HA 4.122 4.122 4.181 -0.059 RESID 87 (F): C 179.497 179.497 177.253 2.244 RESID 87 (F): CA 62.090 62.090 60.830 1.260 RESID 87 (F): CB 40.103 40.103 39.337 0.767 RESID 87 (F): H 7.717 7.717 7.668 0.049 RESID 88 (Y): N 116.579 116.579 117.287 -0.708 RESID 88 (Y): HA 4.933 4.933 4.275 0.658 RESID 88 (Y): C 174.799 174.799 177.017 -2.218 RESID 88 (Y): CA 61.333 61.333 59.265 2.068 RESID 88 (Y): CB 36.539 36.539 37.256 -0.717 RESID 88 (Y): H 7.478 7.478 8.001 -0.523 RESID 89 (K): N 117.737 117.737 118.629 -0.892 RESID 89 (K): HA 4.466 4.466 4.004 0.462 RESID 89 (K): C 178.417 178.417 176.633 1.784 RESID 89 (K): CA 59.486 59.486 58.654 0.833 RESID 89 (K): CB 34.523 34.523 32.565 1.958 RESID 89 (K): H 7.505 7.505 7.506 -0.001 RESID 90 (I): N 110.972 110.972 109.411 1.561 RESID 90 (I): HA 4.181 4.181 4.290 -0.109 RESID 90 (I): C 174.571 174.571 175.423 -0.852 RESID 90 (I): CA 60.516 60.516 60.783 -0.267 RESID 90 (I): CB 39.979 39.979 37.537 2.442 RESID 90 (I): H 6.710 6.710 7.359 -0.649 RESID 91 (H): N 119.479 119.479 120.561 -1.082 RESID 91 (H): HA 4.357 4.357 4.544 -0.187 RESID 91 (H): C 172.751 172.751 174.580 -1.829 RESID 91 (H): CA 55.066 55.066 56.738 -1.672 RESID 91 (H): CB 29.756 29.756 32.847 -3.091 RESID 91 (H): H 7.460 7.460 7.304 0.156 RESID 92 (Y): N 117.642 117.642 116.142 1.500 RESID 92 (Y): HA 4.131 4.131 4.357 -0.226 RESID 92 (Y): C 177.348 177.348 175.569 1.779 RESID 92 (Y): CA 58.627 58.627 59.049 -0.422 RESID 92 (Y): CB 39.481 39.481 36.711 2.770 RESID 92 (Y): H 8.067 8.067 7.693 0.374 RESID 93 (L): N 123.560 123.560 115.991 7.569 RESID 93 (L): HA 4.104 4.104 4.732 -0.628 RESID 93 (L): C 175.610 175.610 175.729 -0.119 RESID 93 (L): CA 56.381 56.381 54.577 1.804 RESID 93 (L): CB 38.896 38.896 42.261 -3.365 RESID 93 (L): H 7.907 7.907 7.932 -0.025 RESID 94 (D): N 118.194 118.194 117.092 1.102 RESID 94 (D): HA 4.940 4.940 4.863 0.077 RESID 94 (D): C 176.123 176.123 176.067 0.056 RESID 94 (D): CA 56.235 56.235 53.228 3.007 RESID 94 (D): CB 42.078 42.078 40.951 1.127 RESID 94 (D): H 8.640 8.640 7.757 0.883 RESID 95 (T): N 105.073 105.073 114.046 -8.973 RESID 95 (T): HA 4.318 4.318 3.915 0.403 RESID 95 (T): C 174.685 174.685 173.472 1.213 RESID 95 (T): CA 60.756 60.756 64.874 -4.118 RESID 95 (T): CB 71.058 71.058 68.995 2.063 RESID 95 (T): H 8.576 8.576 8.568 0.008 RESID 96 (T): N 116.817 116.817 112.063 4.754 RESID 96 (T): HA 5.129 5.129 4.816 0.313 RESID 96 (T): C 172.464 172.464 172.443 0.021 RESID 96 (T): CA 60.762 60.762 60.427 0.335 RESID 96 (T): CB 71.425 71.425 71.174 0.251 RESID 96 (T): H 8.205 8.205 7.790 0.415 RESID 97 (T): N 114.324 114.324 112.172 2.152 RESID 97 (T): HA 5.128 5.128 4.401 0.727 RESID 97 (T): C 175.480 175.480 173.984 1.496 RESID 97 (T): CA 60.233 60.233 58.885 1.348 RESID 97 (T): CB 70.415 70.415 70.814 -0.399 RESID 97 (T): H 7.128 7.128 7.893 -0.765 RESID 98 (L): N 116.674 116.674 122.049 -5.375 RESID 98 (L): HA 4.075 4.075 4.102 -0.027 RESID 98 (L): C 177.892 177.892 176.799 1.093 RESID 98 (L): CA 59.597 59.597 55.061 4.536 RESID 98 (L): CB 41.172 41.172 40.325 0.847 RESID 98 (L): H 8.743 8.743 8.472 0.271 RESID 99 (I): N 122.988 122.988 122.975 0.013 RESID 99 (I): HA 4.415 4.415 4.134 0.281 RESID 99 (I): C 175.055 175.055 176.206 -1.151 RESID 99 (I): CA 62.183 62.183 61.636 0.547 RESID 99 (I): CB 40.252 40.252 38.627 1.625 RESID 99 (I): H 8.998 8.998 8.096 0.902 RESID 100 (E): N 114.067 114.067 116.394 -2.327 RESID 100 (E): CA 52.910 52.910 53.021 -0.111 RESID 100 (E): CB 31.155 31.155 32.597 -1.442 RESID 100 (E): H 7.332 7.332 7.707 -0.375 RESID 101 (P): HA 4.952 4.952 3.534 1.418 RESID 101 (P): C 175.976 175.976 175.670 0.306 RESID 101 (P): CA 53.312 53.312 62.444 -9.132 RESID 101 (P): CB 31.598 31.598 31.992 -0.394 RESID 102 (A): N 125.968 125.968 121.477 4.491 RESID 102 (A): HA 4.516 4.516 4.418 0.098 RESID 102 (A): CA 49.852 49.852 49.677 0.175 RESID 102 (A): CB 17.766 17.766 18.123 -0.357 RESID 102 (A): H 8.232 8.232 8.031 0.201 RESID 103 (P): HA 4.283 4.283 4.284 -0.001 RESID 103 (P): CA 62.435 62.435 63.490 -1.055 RESID 103 (P): CB 32.145 32.145 31.322 0.823 RESID 104 (R): HA 4.004 4.004 4.020 -0.016 RESID 104 (R): CA 56.660 56.660 58.564 -1.904 RESID 106 (P): C 174.587 174.587 175.625 -1.038 RESID 106 (P): CA 57.867 57.867 63.207 -5.340 RESID 106 (P): CB 31.942 31.942 31.618 0.324 RESID 107 (S): N 121.280 121.280 121.417 -0.137 RESID 107 (S): CA 61.772 61.772 55.352 6.420 RESID 107 (S): CB 63.234 63.234 63.794 -0.560 RESID 107 (S): H 8.132 8.132 8.085 0.047 RESID 109 (P): C 177.129 177.129 176.504 0.625 RESID 109 (P): CA 62.638 62.638 63.829 -1.191 RESID 109 (P): CB 30.970 30.970 31.868 -0.898 RESID 110 (M): N 120.772 120.772 119.005 1.767 RESID 110 (M): C 176.892 176.892 176.437 0.455 RESID 110 (M): CA 55.310 55.310 56.253 -0.943 RESID 110 (M): CB 32.202 32.202 31.588 0.614 RESID 110 (M): H 8.430 8.430 7.869 0.561 RESID 111 (G): N 110.158 110.158 112.500 -2.342 RESID 111 (G): C 177.430 177.430 174.922 2.508 RESID 111 (G): CA 44.951 44.951 45.482 -0.531 RESID 111 (G): H 8.384 8.384 8.288 0.096 RESID 112 (S): N 116.762 116.762 120.453 -3.691 RESID 112 (S): CA 55.948 55.948 57.941 -1.993 RESID 112 (S): CB 62.745 62.745 62.427 0.318 RESID 112 (S): H 8.161 8.161 8.542 -0.381 RESID 113 (V): C 176.083 176.083 176.477 -0.394 RESID 114 (S): N 119.151 119.151 115.726 3.425 RESID 114 (S): C 173.638 173.638 174.323 -0.685 RESID 114 (S): CA 58.005 58.005 58.268 -0.263 RESID 114 (S): CB 63.169 63.169 63.356 -0.187 RESID 114 (S): H 8.319 8.319 8.131 0.188 RESID 115 (A): N 126.914 126.914 124.718 2.196 RESID 115 (A): CA 51.561 51.561 54.193 -2.632 RESID 115 (A): CB 17.714 17.714 17.505 0.209 RESID 115 (A): H 8.197 8.197 7.402 0.795 RESID 119 (P): C 177.065 177.065 176.740 0.325 RESID 120 (T): N 113.976 113.976 111.635 2.341 RESID 120 (T): C 174.461 174.461 173.879 0.582 RESID 120 (T): CA 61.215 61.215 63.011 -1.796 RESID 120 (T): CB 69.508 69.508 67.034 2.474 RESID 120 (T): H 8.138 8.138 8.279 -0.141 RESID 121 (A): N 125.859 125.859 118.718 7.141 RESID 121 (A): CA 52.281 52.281 53.109 -0.828 RESID 121 (A): CB 18.623 18.623 19.024 -0.401 RESID 121 (A): H 8.272 8.272 7.957 0.315 RESID 122 (E): C 176.316 176.316 176.399 -0.083 RESID 123 (D): N 120.448 120.448 118.760 1.688 RESID 123 (D): C 175.906 175.906 175.809 0.097 RESID 123 (D): CA 54.167 54.167 55.464 -1.297 RESID 123 (D): CB 40.695 40.695 41.487 -0.792 RESID 123 (D): H 8.181 8.181 8.512 -0.331 RESID 124 (N): N 118.207 118.207 116.184 2.023 RESID 124 (N): C 174.851 174.851 173.776 1.075 RESID 124 (N): CA 52.771 52.771 53.218 -0.447 RESID 124 (N): CB 38.304 38.304 39.220 -0.916 RESID 124 (N): H 8.307 8.307 7.641 0.666 RESID 125 (L): N 121.311 121.311 122.966 -1.655 RESID 125 (L): C 175.750 175.750 175.409 0.341 RESID 125 (L): CA 54.428 54.428 55.585 -1.157 RESID 125 (L): CB 41.350 41.350 40.297 1.053 RESID 125 (L): H 7.747 7.747 8.391 -0.644 RESID 126 (E): N 122.485 122.485 120.879 1.606 RESID 126 (E): C 174.008 174.008 174.183 -0.175 RESID 126 (E): CA 54.855 54.855 56.524 -1.669 RESID 126 (E): CB 30.472 30.472 31.323 -0.851 RESID 126 (E): H 8.453 8.453 8.207 0.246 RESID 127 (Y): N 122.713 122.713 121.338 1.375 RESID 127 (Y): C 176.859 176.859 174.849 2.010 RESID 127 (Y): CA 56.528 56.528 56.982 -0.454 RESID 127 (Y): CB 40.982 40.982 38.948 2.034 RESID 127 (Y): H 8.469 8.469 7.710 0.759 RESID 128 (V): N 112.432 112.432 125.132 -12.700 RESID 128 (V): C 173.150 173.150 174.332 -1.182 RESID 128 (V): CA 57.940 57.940 60.709 -2.769 RESID 128 (V): CB 34.935 34.935 34.577 0.358 RESID 128 (V): H 9.078 9.078 9.053 0.025 RESID 129 (R): N 120.373 120.373 125.141 -4.768 RESID 129 (R): C 176.539 176.539 175.528 1.011 RESID 129 (R): CA 52.534 52.534 53.782 -1.248 RESID 129 (R): CB 32.942 32.942 32.867 0.075 RESID 129 (R): H 9.010 9.010 8.145 0.865 RESID 130 (T): N 116.637 116.637 112.459 4.178 RESID 130 (T): CA 60.618 60.618 60.683 -0.065 RESID 130 (T): CB 69.170 69.170 70.203 -1.033 RESID 130 (T): H 9.045 9.045 8.582 0.463 RESID 131 (L): N 122.910 122.910 125.011 -2.101 RESID 131 (L): C 175.269 175.269 178.301 -3.032 RESID 131 (L): CA 55.122 55.122 55.702 -0.580 RESID 131 (L): CB 43.108 43.108 42.408 0.700 RESID 131 (L): H 9.224 9.224 8.387 0.837 RESID 132 (Y): N 112.885 112.885 120.045 -7.160 RESID 132 (Y): C 173.818 173.818 175.717 -1.899 RESID 132 (Y): CA 54.230 54.230 60.124 -5.894 RESID 132 (Y): CB 42.672 42.672 39.472 3.200 RESID 132 (Y): H 7.284 7.284 7.611 -0.327 RESID 133 (D): N 118.003 118.003 119.183 -1.180 RESID 133 (D): C 175.779 175.779 174.662 1.117 RESID 133 (D): CA 54.351 54.351 55.306 -0.955 RESID 133 (D): CB 41.241 41.241 39.858 1.383 RESID 133 (D): H 8.399 8.399 8.221 0.178 RESID 134 (F): N 121.081 121.081 124.218 -3.137 RESID 134 (F): CA 52.552 52.552 54.851 -2.299 RESID 134 (F): CB 41.217 41.217 41.569 -0.352 RESID 134 (F): H 8.797 8.797 7.711 1.086 RESID 136 (G): C 171.616 171.616 174.644 -3.028 RESID 137 (N): N 119.394 119.394 116.948 2.446 RESID 137 (N): C 174.500 174.500 173.930 0.570 RESID 137 (N): CA 44.670 44.670 54.247 -9.577 RESID 137 (N): H 9.477 9.477 8.178 1.299 RESID 138 (D): N 120.608 120.608 119.374 1.234 RESID 138 (D): C 176.987 176.987 174.411 2.576 RESID 138 (D): CA 52.992 52.992 52.763 0.229 RESID 138 (D): H 8.216 8.216 7.767 0.449 RESID 139 (A): N 124.371 124.371 120.716 3.655 RESID 139 (A): C 178.472 178.472 177.490 0.982 RESID 139 (A): CA 54.513 54.513 52.447 2.066 RESID 139 (A): CB 18.045 18.045 20.217 -2.172 RESID 139 (A): H 8.565 8.565 8.535 0.030 RESID 140 (E): N 115.022 115.022 117.778 -2.756 RESID 140 (E): C 177.027 177.027 175.314 1.713 RESID 140 (E): CA 56.181 56.181 56.862 -0.681 RESID 140 (E): CB 28.619 28.619 31.774 -3.155 RESID 140 (E): H 8.616 8.616 8.214 0.402 RESID 141 (D): N 121.913 121.913 120.686 1.227 RESID 141 (D): C 175.923 175.923 175.107 0.816 RESID 141 (D): CA 54.736 54.736 53.627 1.109 RESID 141 (D): CB 41.305 41.305 41.593 -0.288 RESID 141 (D): H 7.636 7.636 8.157 -0.521 RESID 142 (L): N 127.651 127.651 126.609 1.042 RESID 142 (L): CA 50.955 50.955 52.975 -2.020 RESID 142 (L): CB 42.343 42.343 43.586 -1.242 RESID 142 (L): H 9.479 9.479 8.271 1.208 RESID 143 (P): C 177.924 177.924 175.654 2.270 RESID 144 (F): N 114.483 114.483 121.487 -7.004 RESID 144 (F): C 175.055 175.055 174.729 0.326 RESID 144 (F): CA 55.543 55.543 54.828 0.715 RESID 144 (F): CB 40.581 40.581 41.314 -0.733 RESID 144 (F): H 8.637 8.637 7.407 1.230 RESID 145 (K): N 121.342 121.342 120.033 1.309 RESID 145 (K): C 176.925 176.925 178.266 -1.341 RESID 145 (K): CA 53.043 53.043 54.349 -1.306 RESID 145 (K): CB 33.804 33.804 34.575 -0.770 RESID 145 (K): H 9.418 9.418 8.999 0.419 RESID 146 (K): N 123.378 123.378 118.953 4.425 RESID 146 (K): CA 57.883 57.883 57.412 0.471 RESID 146 (K): CB 32.008 32.008 32.266 -0.258 RESID 146 (K): H 9.002 9.002 8.741 0.261 RESID 147 (G): C 174.315 174.315 173.336 0.979 RESID 148 (E): N 121.392 121.392 120.350 1.042 RESID 148 (E): C 174.998 174.998 175.329 -0.331 RESID 148 (E): CA 56.867 56.867 54.818 2.050 RESID 148 (E): CB 31.649 31.649 32.020 -0.371 RESID 148 (E): H 7.937 7.937 7.781 0.156 RESID 149 (I): N 120.124 120.124 122.547 -2.423 RESID 149 (I): C 176.647 176.647 175.053 1.594 RESID 149 (I): CA 58.621 58.621 61.208 -2.587 RESID 149 (I): CB 36.952 36.952 38.150 -1.198 RESID 149 (I): H 8.346 8.346 8.637 -0.291 RESID 150 (L): N 126.950 126.950 125.352 1.598 RESID 150 (L): CA 51.967 51.967 52.973 -1.006 RESID 150 (L): CB 44.182 44.182 45.657 -1.474 RESID 150 (L): H 8.988 8.988 9.068 -0.080 RESID 151 (V): C 175.670 175.670 176.061 -0.391 RESID 152 (I): N 124.997 124.997 129.561 -4.564 RESID 152 (I): CA 58.331 58.331 60.402 -2.071 RESID 152 (I): CB 34.093 34.093 34.905 -0.812 RESID 152 (I): H 8.673 8.673 8.773 -0.100 RESID 153 (I): N 124.710 124.710 129.076 -4.366 RESID 153 (I): C 176.264 176.264 175.019 1.245 RESID 154 (E): N 117.398 117.398 117.030 0.368 RESID 154 (E): C 173.959 173.959 174.089 -0.130 RESID 154 (E): CA 55.289 55.289 54.512 0.777 RESID 154 (E): CB 32.842 32.842 33.086 -0.244 RESID 154 (E): H 7.818 7.818 8.430 -0.612 RESID 155 (K): N 121.130 121.130 123.712 -2.582 RESID 155 (K): CA 53.022 53.022 52.649 0.373 RESID 155 (K): CB 32.663 32.663 32.943 -0.280 RESID 155 (K): H 8.654 8.654 8.079 0.575 RESID 157 (E): C 175.190 175.190 176.156 -0.966 RESID 157 (E): CA 53.785 53.785 54.310 -0.525 RESID 157 (E): CB 32.685 32.685 32.119 0.566 RESID 158 (E): N 117.425 117.425 118.835 -1.410 RESID 158 (E): C 178.600 178.600 178.280 0.320 RESID 158 (E): CA 59.044 59.044 58.516 0.528 RESID 158 (E): CB 29.706 29.706 30.134 -0.428 RESID 158 (E): H 8.678 8.678 8.665 0.013 RESID 159 (Q): N 110.925 110.925 117.633 -6.708 RESID 159 (Q): C 175.539 175.539 174.870 0.669 RESID 159 (Q): CA 54.942 54.942 56.431 -1.489 RESID 159 (Q): CB 28.572 28.572 29.662 -1.090 RESID 159 (Q): H 8.483 8.483 8.507 -0.024 RESID 160 (W): N 120.171 120.171 120.448 -0.277 RESID 160 (W): C 173.444 173.444 174.798 -1.354 RESID 160 (W): CA 56.175 56.175 56.367 -0.192 RESID 160 (W): CB 31.796 31.796 32.215 -0.419 RESID 160 (W): H 6.826 6.826 7.832 -1.006 RESID 161 (W): N 120.687 120.687 121.935 -1.248 RESID 161 (W): C 174.736 174.736 175.850 -1.114 RESID 161 (W): CA 51.889 51.889 54.800 -2.910 RESID 161 (W): CB 32.772 32.772 31.638 1.134 RESID 161 (W): H 8.462 8.462 9.483 -1.021 RESID 162 (S): N 115.691 115.691 120.445 -4.754 RESID 162 (S): C 174.320 174.320 173.298 1.022 RESID 162 (S): CA 57.011 57.011 58.574 -1.563 RESID 162 (S): CB 63.948 63.948 63.124 0.824 RESID 162 (S): H 8.830 8.830 9.210 -0.380 RESID 163 (A): N 130.630 130.630 128.365 2.265 RESID 163 (A): CA 50.029 50.029 50.033 -0.004 RESID 163 (A): CB 25.500 25.500 22.309 3.191 RESID 163 (A): H 9.585 9.585 9.215 0.370 RESID 164 (R): N 117.526 117.526 121.553 -4.027 RESID 164 (R): C 176.719 176.719 176.697 0.022 RESID 164 (R): CA 52.975 52.975 54.320 -1.345 RESID 164 (R): CB 34.260 34.260 30.602 3.658 RESID 164 (R): H 9.097 9.097 9.133 -0.036 RESID 165 (N): N 123.935 123.935 122.874 1.061 RESID 165 (N): C 178.484 178.484 177.156 1.328 RESID 165 (N): CA 50.332 50.332 54.535 -4.204 RESID 165 (N): CB 39.487 39.487 39.450 0.037 RESID 165 (N): H 8.756 8.756 9.055 -0.299 RESID 166 (K): N 118.464 118.464 121.207 -2.743 RESID 166 (K): C 176.967 176.967 177.463 -0.496 RESID 166 (K): CA 58.430 58.430 58.320 0.110 RESID 166 (K): CB 30.918 30.918 32.285 -1.367 RESID 166 (K): H 8.915 8.915 9.344 -0.429 RESID 167 (D): N 118.138 118.138 116.132 2.006 RESID 167 (D): C 176.464 176.464 177.142 -0.678 RESID 167 (D): CA 54.212 54.212 55.067 -0.855 RESID 167 (D): CB 41.178 41.178 41.445 -0.267 RESID 167 (D): H 7.508 7.508 8.385 -0.877 RESID 168 (G): N 107.901 107.901 106.849 1.052 RESID 168 (G): C 173.613 173.613 173.446 0.167 RESID 168 (G): CA 44.783 44.783 44.974 -0.191 RESID 168 (G): H 8.173 8.173 8.066 0.107 RESID 169 (R): N 124.324 124.324 121.281 3.043 RESID 169 (R): CA 56.106 56.106 56.469 -0.363 RESID 169 (R): CB 29.648 29.648 31.436 -1.788 RESID 169 (R): H 7.998 7.998 7.847 0.151 RESID 170 (V): C 177.590 177.590 174.694 2.896 RESID 171 (G): N 112.582 112.582 113.784 -1.202 RESID 171 (G): C 170.991 170.991 172.797 -1.806 RESID 171 (G): CA 45.361 45.361 44.717 0.644 RESID 171 (G): H 9.013 9.013 8.494 0.519 RESID 172 (M): N 117.368 117.368 121.905 -4.537 RESID 172 (M): C 177.921 177.921 176.100 1.821 RESID 172 (M): CA 53.536 53.536 54.738 -1.202 RESID 172 (M): CB 30.838 30.838 33.112 -2.274 RESID 172 (M): H 8.885 8.885 8.927 -0.042 RESID 173 (I): N 113.130 113.130 118.327 -5.197 RESID 173 (I): CA 56.284 56.284 57.955 -1.671 RESID 173 (I): CB 40.870 40.870 40.765 0.105 RESID 173 (I): H 9.704 9.704 9.324 0.380 RESID 174 (P): C 176.714 176.714 177.850 -1.136 RESID 174 (P): CA 66.290 66.290 61.438 4.852 RESID 174 (P): CB 28.993 28.993 30.648 -1.655 RESID 175 (V): N 128.066 128.066 124.166 3.900 RESID 175 (V): CA 59.356 59.356 67.970 -8.614 RESID 175 (V): H 7.327 7.327 8.072 -0.745 RESID 176 (P): C 176.351 176.351 176.721 -0.370 RESID 177 (Y): N 115.756 115.756 115.773 -0.017 RESID 177 (Y): C 175.011 175.011 175.535 -0.524 RESID 177 (Y): CA 56.756 56.756 57.194 -0.438 RESID 177 (Y): CB 37.507 37.507 38.998 -1.491 RESID 177 (Y): H 7.784 7.784 7.510 0.274 RESID 178 (V): N 111.428 111.428 114.948 -3.520 RESID 178 (V): C 173.417 173.417 175.745 -2.328 RESID 178 (V): CA 58.307 58.307 59.479 -1.172 RESID 178 (V): CB 34.602 34.602 33.958 0.644 RESID 178 (V): H 7.801 7.801 7.528 0.273 RESID 179 (E): N 118.581 118.581 120.057 -1.476 RESID 179 (E): C 175.225 175.225 175.590 -0.365 RESID 179 (E): CA 53.114 53.114 55.020 -1.906 RESID 179 (E): CB 32.712 32.712 30.601 2.111 RESID 179 (E): H 8.819 8.819 8.399 0.420 RESID 180 (K): N 124.167 124.167 120.465 3.702 RESID 180 (K): C 176.303 176.303 176.424 -0.121 RESID 180 (K): CA 57.318 57.318 56.926 0.392 RESID 180 (K): CB 31.675 31.675 32.490 -0.815 RESID 180 (K): H 8.775 8.775 7.992 0.783 RESID 181 (L): N 125.157 125.157 125.499 -0.342 RESID 181 (L): C 176.462 176.462 177.585 -1.123 RESID 181 (L): CA 54.470 54.470 56.209 -1.739 RESID 181 (L): CB 41.625 41.625 43.289 -1.665 RESID 181 (L): H 8.084 8.084 8.459 -0.375 RESID 182 (V): N 123.167 123.167 116.090 7.077 RESID 182 (V): C 175.983 175.983 175.125 0.858 RESID 182 (V): CA 61.613 61.613 62.643 -1.030 RESID 182 (V): CB 32.085 32.085 30.700 1.385 RESID 182 (V): H 8.345 8.345 8.058 0.287 RESID 183 (R): N 125.775 125.775 126.456 -0.681 RESID 183 (R): CA 57.801 57.801 55.509 2.292 RESID 183 (R): CB 30.091 30.091 33.590 -3.498 RESID 183 (R): H 8.530 8.530 7.900 0.630 RESID 184 (S): C 173.239 173.239 173.979 -0.740 RESID 185 (S): N 116.511 116.511 118.266 -1.755 RESID 185 (S): CA 58.428 58.428 56.799 1.629 RESID 185 (S): CB 69.737 69.737 63.209 6.528 RESID 185 (S): H 7.944 7.944 7.852 0.092 RESID 190 (H): C 176.953 176.953 174.719 2.234 RESID 190 (H): CA 54.229 54.229 58.374 -4.145 RESID 190 (H): CB 35.112 35.112 29.413 5.699 RESID 191 (G): N 109.491 109.491 106.492 2.999 RESID 191 (G): C 172.295 172.295 172.863 -0.568 RESID 191 (G): CA 45.227 45.227 44.407 0.820 RESID 191 (G): H 8.719 8.719 8.323 0.396 RESID 192 (N): N 118.700 118.700 115.473 3.227 RESID 192 (N): HA 4.312 4.312 4.579 -0.267 RESID 192 (N): C 176.369 176.369 174.955 1.414 RESID 192 (N): CA 57.787 57.787 52.890 4.897 RESID 192 (N): H 7.508 7.508 8.619 -1.111 RESID 193 (R): N 120.743 120.743 120.263 0.480 RESID 193 (R): H 9.032 9.032 7.767 1.265 RESID 197 (S): HA 4.388 4.388 4.330 0.058 RESID 197 (S): C 174.133 174.133 175.218 -1.085 RESID 197 (S): CA 58.128 58.128 58.456 -0.328 RESID 197 (S): CB 62.966 62.966 63.635 -0.669 RESID 198 (Y): N 121.435 121.435 119.457 1.978 RESID 198 (Y): HA 4.543 4.543 4.027 0.516 RESID 198 (Y): C 176.230 176.230 177.953 -1.723 RESID 198 (Y): CA 57.536 57.536 59.803 -2.267 RESID 198 (Y): CB 38.279 38.279 36.785 1.494 RESID 198 (Y): H 8.071 8.071 8.208 -0.137 RESID 199 (G): N 110.039 110.039 109.396 0.643 RESID 199 (G): C 173.475 173.475 174.212 -0.737 RESID 199 (G): CA 44.805 44.805 45.858 -1.054 RESID 199 (G): H 8.162 8.162 8.307 -0.145 RESID 200 (I): N 121.530 121.530 122.353 -0.823 RESID 200 (I): CA 58.102 58.102 57.948 0.154 RESID 200 (I): CB 37.760 37.760 40.614 -2.854 RESID 200 (I): H 7.851 7.851 7.879 -0.028 RESID 201 (P): C 176.485 176.485 176.322 0.163 RESID 201 (P): CA 53.893 53.893 64.871 -10.979 RESID 201 (P): CB 29.042 29.042 32.181 -3.139 RESID 202 (E): N 122.468 122.468 117.675 4.793 RESID 202 (E): CA 62.490 62.490 53.156 9.334 RESID 202 (E): CB 31.170 31.170 30.987 0.183 RESID 202 (E): H 8.328 8.328 7.921 0.407 RESID 203 (P): CA 62.803 62.803 63.230 -0.427 RESID 203 (P): CB 31.220 31.220 31.516 -0.296 RESID 204 (A): N 123.251 123.251 126.992 -3.741 RESID 204 (A): HA 4.180 4.180 4.368 -0.188 RESID 204 (A): CA 52.124 52.124 51.464 0.660 RESID 204 (A): CB 18.892 18.892 20.547 -1.655 RESID 204 (A): H 8.308 8.308 8.100 0.208 RESID 205 (H): N 117.874 117.874 118.827 -0.953 RESID 205 (H): C 173.282 173.282 174.147 -0.865 RESID 205 (H): H 8.045 8.045 8.302 -0.257 RESID 206 (A): N 125.519 125.519 124.831 0.688 RESID 206 (A): HA 4.204 4.204 4.578 -0.374 RESID 206 (A): CA 40.196 40.196 51.688 -11.492 RESID 206 (A): CB 19.407 19.407 20.479 -1.072 RESID 206 (A): H 8.061 8.061 8.536 -0.475 RESID 207 (Y): N 120.381 120.381 120.834 -0.453 RESID 207 (Y): HA 4.570 4.570 4.656 -0.086 RESID 207 (Y): CA 52.572 52.572 57.139 -4.567 RESID 207 (Y): CB 41.333 41.333 38.303 3.030 RESID 207 (Y): H 8.199 8.199 8.025 0.174 RESID 208 (A): HA 4.281 4.281 3.794 0.487 RESID 208 (A): C 177.736 177.736 177.416 0.320 RESID 208 (A): CA 52.084 52.084 53.509 -1.425 RESID 208 (A): CB 18.999 18.999 17.817 1.182 RESID 209 (Q): N 119.295 119.295 120.411 -1.116 RESID 209 (Q): CA 61.474 61.474 55.506 5.968 RESID 209 (Q): CB 32.039 32.039 28.725 3.314 RESID 209 (Q): H 8.125 8.125 8.681 -0.556 RESID 210 (P): HA 4.395 4.395 4.452 -0.057 RESID 210 (P): CA 62.584 62.584 62.736 -0.152 RESID 211 (Q): HA 4.377 4.377 4.414 -0.037 RESID 211 (Q): CA 55.859 55.859 55.797 0.062 RESID 211 (Q): CB 29.577 29.577 27.759 1.818 RESID 212 (T): C 176.551 176.551 175.338 1.213 RESID 212 (T): CB 69.890 69.890 69.087 0.803 RESID 213 (T): N 108.487 108.487 120.655 -12.168 RESID 213 (T): CA 61.236 61.236 63.959 -2.723 RESID 213 (T): CB 69.091 69.091 68.541 0.550 RESID 213 (T): H 8.243 8.243 8.079 0.164 RESID 214 (T): N 119.445 119.445 118.868 0.577 RESID 214 (T): CA 59.425 59.425 58.753 0.672 RESID 214 (T): CB 69.251 69.251 70.158 -0.907 RESID 214 (T): H 8.188 8.188 7.764 0.424 RESID 215 (P): HA 4.361 4.361 4.658 -0.297 RESID 215 (P): C 175.422 175.422 176.280 -0.858 RESID 215 (P): CA 63.320 63.320 63.013 0.307 RESID 215 (P): CB 31.918 31.918 31.262 0.656 RESID 216 (L): N 121.602 121.602 121.619 -0.017 RESID 216 (L): CA 52.203 52.203 56.176 -3.973 RESID 216 (L): CB 42.451 42.451 40.130 2.321 RESID 216 (L): H 7.891 7.891 7.662 0.229 RESID 217 (P): HA 4.398 4.398 4.366 0.032 RESID 217 (P): C 176.577 176.577 175.784 0.793 RESID 217 (P): CA 62.984 62.984 63.365 -0.381 RESID 217 (P): CB 32.056 32.056 30.974 1.081 RESID 218 (A): N 124.087 124.087 126.935 -2.848 RESID 218 (A): HA 4.309 4.309 4.549 -0.240 RESID 218 (A): C 177.844 177.844 175.755 2.089 RESID 218 (A): CA 52.379 52.379 52.361 0.018 RESID 218 (A): CB 19.133 19.133 20.540 -1.407 RESID 218 (A): H 8.261 8.261 8.326 -0.065 RESID 219 (V): N 118.942 118.942 122.733 -3.791 RESID 219 (V): HA 4.142 4.142 4.322 -0.180 RESID 219 (V): CA 62.102 62.102 62.918 -0.816 RESID 219 (V): CB 32.923 32.923 33.531 -0.608 RESID 219 (V): H 8.049 8.049 8.554 -0.505 RESID 220 (S): N 119.207 119.207 117.212 1.995 RESID 220 (S): HA 4.436 4.436 4.828 -0.392 RESID 220 (S): CA 57.813 57.813 57.403 0.410 RESID 220 (S): CB 63.375 63.375 65.352 -1.977 RESID 220 (S): H 8.275 8.275 7.830 0.445 RESID 221 (G): N 110.973 110.973 109.831 1.142 RESID 221 (G): C 173.962 173.962 173.584 0.378 RESID 221 (G): CA 45.286 45.286 44.073 1.213 RESID 221 (G): H 8.374 8.374 8.353 0.021 RESID 222 (S): N 115.516 115.516 114.738 0.778 RESID 222 (S): HA 4.763 4.763 4.325 0.438 RESID 222 (S): CA 56.407 56.407 57.511 -1.104 RESID 222 (S): CB 63.993 63.993 63.353 0.640 RESID 222 (S): H 8.155 8.155 8.254 -0.099 RESID 223 (P): HA 4.417 4.417 4.315 0.102 RESID 223 (P): CA 63.805 63.805 63.433 0.372 RESID 223 (P): CB 32.090 32.090 31.074 1.016 RESID 224 (G): N 109.149 109.149 112.293 -3.144 RESID 224 (G): C 173.813 173.813 174.066 -0.253 RESID 224 (G): CA 44.512 44.512 45.373 -0.861 RESID 224 (G): H 8.376 8.376 7.859 0.517 RESID 225 (A): N 123.599 123.599 121.075 2.524 RESID 225 (A): C 177.341 177.341 177.154 0.187 RESID 225 (A): CA 51.878 51.878 53.345 -1.467 RESID 225 (A): CB 19.169 19.169 18.368 0.801 RESID 225 (A): H 7.959 7.959 8.101 -0.142 RESID 226 (A): N 123.218 123.218 120.363 2.855 RESID 226 (A): HA 4.350 4.350 4.201 0.149 RESID 226 (A): C 177.520 177.520 178.438 -0.918 RESID 226 (A): CA 52.535 52.535 53.135 -0.600 RESID 226 (A): CB 19.171 19.171 18.538 0.633 RESID 226 (A): H 8.169 8.169 8.132 0.037 RESID 227 (I): N 120.086 120.086 116.961 3.125 RESID 227 (I): HA 4.201 4.201 4.092 0.109 RESID 227 (I): C 174.814 174.814 175.896 -1.082 RESID 227 (I): CA 60.929 60.929 63.291 -2.362 RESID 227 (I): CB 38.872 38.872 38.405 0.467 RESID 227 (I): H 8.037 8.037 7.565 0.472 RESID 228 (T): N 117.224 117.224 112.760 4.464 RESID 228 (T): HA 4.203 4.203 4.674 -0.471 RESID 228 (T): CA 57.108 57.108 59.906 -2.798 RESID 228 (T): CB 69.945 69.945 70.520 -0.575 RESID 228 (T): H 7.775 7.775 7.436 0.339 RESID 229 (P): HA 4.750 4.750 4.394 0.356 RESID 229 (P): CA 62.480 62.480 62.771 -0.291 RESID 229 (P): CB 33.995 33.995 31.993 2.002 RESID 230 (L): N 123.629 123.629 127.354 -3.725 RESID 230 (L): CA 53.076 53.076 51.531 1.545 RESID 230 (L): CB 40.608 40.608 41.633 -1.024 RESID 230 (L): H 8.453 8.453 8.280 0.173 RESID 231 (P): HA 4.412 4.412 4.568 -0.156 RESID 231 (P): C 176.571 176.571 176.767 -0.196 RESID 231 (P): CA 63.225 63.225 63.081 0.144 RESID 231 (P): CB 31.191 31.191 30.881 0.310 RESID 232 (S): N 115.169 115.169 116.146 -0.977 RESID 232 (S): HA 4.450 4.450 3.910 0.540 RESID 232 (S): CA 58.604 58.604 61.344 -2.740 RESID 232 (S): CB 63.962 63.962 61.827 2.135 RESID 232 (S): H 8.280 8.280 8.804 -0.524 RESID 233 (T): N 115.155 115.155 115.770 -0.615 RESID 233 (T): HA 4.351 4.351 3.809 0.542 RESID 233 (T): C 177.237 177.237 173.615 3.622 RESID 233 (T): CA 61.939 61.939 65.713 -3.775 RESID 233 (T): CB 68.986 68.986 67.436 1.550 RESID 233 (T): H 8.096 8.096 8.543 -0.447 RESID 234 (Q): N 122.040 122.040 120.120 1.920 RESID 234 (Q): HA 4.681 4.681 4.465 0.216 RESID 234 (Q): C 176.177 176.177 175.091 1.086 RESID 234 (Q): CA 55.861 55.861 55.230 0.631 RESID 234 (Q): CB 28.583 28.583 29.887 -1.304 RESID 234 (Q): H 8.256 8.256 8.052 0.204 RESID 235 (N): N 119.506 119.506 120.598 -1.092 RESID 235 (N): HA 4.775 4.775 4.822 -0.047 RESID 235 (N): C 174.974 174.974 174.356 0.618 RESID 235 (N): CA 53.191 53.191 53.355 -0.164 RESID 235 (N): CB 38.511 38.511 40.019 -1.508 RESID 235 (N): H 8.346 8.346 8.406 -0.061 RESID 236 (G): N 109.378 109.378 110.767 -1.389 RESID 236 (G): CA 44.023 44.023 44.829 -0.806 RESID 236 (G): H 7.939 7.939 8.299 -0.360 RESID 237 (P): HA 4.336 4.336 4.282 0.054 RESID 237 (P): C 175.942 175.942 175.804 0.138 RESID 237 (P): CA 62.797 62.797 62.202 0.596 RESID 237 (P): CB 27.421 27.421 32.005 -4.585 RESID 238 (V): N 120.535 120.535 124.833 -4.298 RESID 238 (V): HA 4.195 4.195 3.850 0.345 RESID 238 (V): C 173.775 173.775 175.400 -1.625 RESID 238 (V): CA 61.173 61.173 62.954 -1.781 RESID 238 (V): CB 38.328 38.328 32.016 6.312 RESID 238 (V): H 7.986 7.986 8.108 -0.122 RESID 239 (F): N 123.522 123.522 127.479 -3.957 RESID 239 (F): HA 5.539 5.539 5.080 0.459 RESID 239 (F): C 174.207 174.207 175.198 -0.991 RESID 239 (F): CA 56.993 56.993 56.665 0.328 RESID 239 (F): CB 41.743 41.743 39.913 1.830 RESID 239 (F): H 8.927 8.927 8.412 0.515 RESID 240 (A): N 120.871 120.871 127.091 -6.220 RESID 240 (A): HA 5.352 5.352 5.520 -0.168 RESID 240 (A): C 174.639 174.639 175.637 -0.998 RESID 240 (A): CA 49.736 49.736 50.272 -0.536 RESID 240 (A): CB 23.480 23.480 22.349 1.131 RESID 240 (A): H 9.398 9.398 8.825 0.573 RESID 241 (K): N 121.227 121.227 124.802 -3.575 RESID 241 (K): HA 5.373 5.373 5.363 0.010 RESID 241 (K): C 176.772 176.772 175.734 1.038 RESID 241 (K): CA 53.128 53.128 54.414 -1.286 RESID 241 (K): CB 34.850 34.850 35.227 -0.377 RESID 241 (K): H 8.947 8.947 8.435 0.512 RESID 242 (A): N 126.833 126.833 130.947 -4.114 RESID 242 (A): HA 4.764 4.764 4.834 -0.070 RESID 242 (A): C 178.506 178.506 177.679 0.827 RESID 242 (A): CA 52.788 52.788 51.275 1.513 RESID 242 (A): CB 19.084 19.084 19.261 -0.177 RESID 242 (A): H 9.373 9.373 8.613 0.760 RESID 243 (I): N 118.731 118.731 120.444 -1.713 RESID 243 (I): HA 4.454 4.454 4.268 0.186 RESID 243 (I): C 174.773 174.773 175.714 -0.941 RESID 243 (I): CA 60.613 60.613 61.785 -1.172 RESID 243 (I): CB 39.232 39.232 38.176 1.056 RESID 243 (I): H 8.933 8.933 8.034 0.899 RESID 244 (Q): N 121.616 121.616 120.857 0.759 RESID 244 (Q): HA 4.283 4.283 4.513 -0.230 RESID 244 (Q): C 172.815 172.815 174.704 -1.889 RESID 244 (Q): CA 54.750 54.750 54.366 0.384 RESID 244 (Q): CB 31.469 31.469 31.566 -0.097 RESID 244 (Q): H 7.438 7.438 7.451 -0.013 RESID 245 (K): N 124.215 124.215 124.602 -0.387 RESID 245 (K): HA 3.962 3.962 4.262 -0.300 RESID 245 (K): C 175.679 175.679 176.194 -0.515 RESID 245 (K): CA 56.413 56.413 56.934 -0.521 RESID 245 (K): CB 32.847 32.847 32.651 0.196 RESID 245 (K): H 8.318 8.318 8.615 -0.297 RESID 246 (R): N 127.327 127.327 125.771 1.556 RESID 246 (R): HA 4.221 4.221 4.703 -0.482 RESID 246 (R): CA 56.279 56.279 54.457 1.822 RESID 246 (R): CB 32.987 32.987 31.489 1.498 RESID 246 (R): H 9.248 9.248 8.363 0.885 RESID 249 (C): HA 4.260 4.260 4.191 0.069 RESID 249 (C): CA 55.886 55.886 57.044 -1.158 RESID 249 (C): CB 34.146 34.146 29.153 4.993 RESID 250 (A): HA 3.926 3.926 4.068 -0.142 RESID 250 (A): CA 54.344 54.344 54.690 -0.346 RESID 250 (A): CB 18.342 18.342 18.640 -0.298 RESID 251 (Y): N 110.618 110.618 111.641 -1.023 RESID 251 (Y): HA 4.489 4.489 4.754 -0.265 RESID 251 (Y): C 175.286 175.286 175.530 -0.244 RESID 251 (Y): CA 56.137 56.137 56.015 0.122 RESID 251 (Y): CB 37.203 37.203 37.963 -0.760 RESID 251 (Y): H 7.037 7.037 7.124 -0.087 RESID 252 (D): N 121.835 121.835 120.950 0.885 RESID 252 (D): HA 4.763 4.763 4.957 -0.194 RESID 252 (D): CA 52.351 52.351 53.780 -1.429 RESID 252 (D): CB 39.995 39.995 41.126 -1.131 RESID 252 (D): H 7.339 7.339 7.660 -0.321 RESID 253 (K): N 123.177 123.177 119.000 4.177 RESID 253 (K): HA 4.270 4.270 4.048 0.222 RESID 253 (K): C 177.724 177.724 177.176 0.548 RESID 253 (K): CA 57.036 57.036 58.819 -1.783 RESID 253 (K): H 8.396 8.396 8.413 -0.017 RESID 254 (T): N 108.317 108.317 108.015 0.302 RESID 254 (T): HA 4.517 4.517 4.357 0.160 RESID 254 (T): C 174.012 174.012 173.819 0.193 RESID 254 (T): CA 61.036 61.036 61.173 -0.138 RESID 254 (T): CB 69.307 69.307 68.475 0.832 RESID 254 (T): H 8.217 8.217 7.929 0.288 RESID 255 (A): N 124.762 124.762 124.037 0.725 RESID 255 (A): HA 4.524 4.524 4.833 -0.309 RESID 255 (A): C 176.630 176.630 175.876 0.754 RESID 255 (A): CA 51.352 51.352 50.577 0.775 RESID 255 (A): CB 20.135 20.135 20.709 -0.574 RESID 255 (A): H 7.096 7.096 7.567 -0.471 RESID 256 (L): N 124.379 124.379 122.760 1.619 RESID 256 (L): HA 4.328 4.328 4.422 -0.094 RESID 256 (L): C 176.007 176.007 176.179 -0.172 RESID 256 (L): CA 53.502 53.502 54.317 -0.815 RESID 256 (L): CB 44.665 44.665 43.996 0.669 RESID 256 (L): H 8.889 8.889 8.543 0.346 RESID 257 (A): N 129.619 129.619 127.027 2.592 RESID 257 (A): HA 4.445 4.445 5.023 -0.578 RESID 257 (A): C 176.813 176.813 176.727 0.086 RESID 257 (A): CA 51.179 51.179 51.227 -0.048 RESID 257 (A): CB 18.973 18.973 18.999 -0.026 RESID 257 (A): H 8.529 8.529 8.234 0.295 RESID 258 (L): N 119.300 119.300 125.010 -5.710 RESID 258 (L): HA 4.782 4.782 4.753 0.029 RESID 258 (L): CA 53.259 53.259 53.770 -0.511 RESID 258 (L): CB 45.972 45.972 45.678 0.294 RESID 258 (L): H 8.505 8.505 8.830 -0.325 RESID 259 (E): N 123.919 123.919 120.416 3.503 RESID 259 (E): HA 4.516 4.516 4.595 -0.079 RESID 259 (E): C 175.795 175.795 175.307 0.488 RESID 259 (E): CA 52.896 52.896 54.552 -1.656 RESID 259 (E): H 8.943 8.943 8.536 0.407 RESID 260 (V): N 122.122 122.122 121.673 0.449 RESID 260 (V): HA 2.923 2.923 4.163 -1.240 RESID 260 (V): C 177.964 177.964 177.218 0.746 RESID 260 (V): CA 65.417 65.417 64.333 1.084 RESID 260 (V): CB 30.668 30.668 30.784 -0.116 RESID 260 (V): H 8.956 8.956 8.570 0.386 RESID 261 (G): N 116.009 116.009 116.048 -0.039 RESID 261 (G): C 176.288 176.288 174.014 2.274 RESID 261 (G): CA 44.210 44.210 44.743 -0.533 RESID 261 (G): H 8.799 8.799 9.139 -0.340 RESID 262 (D): N 121.945 121.945 121.861 0.084 RESID 262 (D): HA 4.423 4.423 4.895 -0.472 RESID 262 (D): C 175.381 175.381 175.230 0.151 RESID 262 (D): CA 55.243 55.243 54.062 1.181 RESID 262 (D): CB 41.819 41.819 42.739 -0.920 RESID 262 (D): H 8.180 8.180 7.799 0.381 RESID 263 (I): N 121.452 121.452 122.120 -0.668 RESID 263 (I): HA 4.707 4.707 4.551 0.156 RESID 263 (I): C 174.996 174.996 176.119 -1.123 RESID 263 (I): CA 59.289 59.289 59.474 -0.184 RESID 263 (I): CB 36.987 36.987 37.803 -0.816 RESID 263 (I): H 8.460 8.460 8.348 0.112 RESID 264 (V): N 128.756 128.756 129.341 -0.585 RESID 264 (V): HA 4.309 4.309 4.127 0.182 RESID 264 (V): C 175.486 175.486 174.823 0.663 RESID 264 (V): CA 59.091 59.091 61.393 -2.302 RESID 264 (V): CB 34.541 34.541 32.220 2.321 RESID 264 (V): H 9.479 9.479 9.274 0.205 RESID 265 (K): N 128.101 128.101 129.890 -1.789 RESID 265 (K): HA 4.342 4.342 4.314 0.028 RESID 265 (K): C 175.531 175.531 174.894 0.637 RESID 265 (K): CA 55.620 55.620 55.711 -0.091 RESID 265 (K): CB 33.149 33.149 32.712 0.437 RESID 265 (K): H 8.715 8.715 8.797 -0.082 RESID 266 (V): N 129.537 129.537 128.335 1.202 RESID 266 (V): HA 4.333 4.333 4.738 -0.405 RESID 266 (V): C 176.166 176.166 174.633 1.533 RESID 266 (V): CA 63.339 63.339 60.689 2.650 RESID 266 (V): CB 30.712 30.712 33.546 -2.834 RESID 266 (V): H 9.073 9.073 8.001 1.072 RESID 267 (T): N 120.020 120.020 122.332 -2.312 RESID 267 (T): HA 4.189 4.189 4.495 -0.306 RESID 267 (T): C 176.054 176.054 174.852 1.202 RESID 267 (T): CA 62.204 62.204 61.887 0.317 RESID 267 (T): CB 68.200 68.200 69.455 -1.255 RESID 267 (T): H 9.130 9.130 8.321 0.809 RESID 268 (R): N 120.839 120.839 123.291 -2.452 RESID 268 (R): HA 4.236 4.236 4.568 -0.332 RESID 268 (R): CA 56.321 56.321 55.474 0.847 RESID 268 (R): CB 33.049 33.049 32.087 0.962 RESID 268 (R): H 7.631 7.631 7.453 0.178 RESID 269 (M): N 125.443 125.443 125.760 -0.317 RESID 269 (M): C 174.392 174.392 175.232 -0.840 RESID 269 (M): H 8.532 8.532 8.584 -0.052 RESID 270 (N): N 119.125 119.125 124.621 -5.496 RESID 270 (N): HA 4.546 4.546 4.709 -0.163 RESID 270 (N): C 172.133 172.133 175.413 -3.280 RESID 270 (N): CA 53.639 53.639 54.965 -1.326 RESID 270 (N): CB 39.845 39.845 38.802 1.043 RESID 270 (N): H 6.631 6.631 9.239 -2.608 RESID 271 (I): N 122.532 122.532 116.440 6.092 RESID 271 (I): HA 4.417 4.417 4.087 0.330 RESID 271 (I): CA 63.348 63.348 62.621 0.727 RESID 271 (I): CB 38.198 38.198 37.833 0.365 RESID 271 (I): H 8.565 8.565 8.365 0.200 RESID 272 (N): HA 4.527 4.527 4.644 -0.117 RESID 272 (N): C 176.259 176.259 176.238 0.021 RESID 272 (N): CA 53.225 53.225 54.434 -1.208 RESID 272 (N): CB 37.565 37.565 38.464 -0.899 RESID 273 (G): N 107.043 107.043 106.518 0.525 RESID 273 (G): C 173.216 173.216 173.178 0.038 RESID 273 (G): CA 45.299 45.299 44.664 0.635 RESID 273 (G): H 8.086 8.086 8.031 0.055 RESID 274 (Q): N 120.624 120.624 122.110 -1.486 RESID 274 (Q): HA 4.551 4.551 4.177 0.374 RESID 274 (Q): C 175.039 175.039 175.415 -0.376 RESID 274 (Q): CA 54.556 54.556 55.770 -1.214 RESID 274 (Q): CB 33.698 33.698 28.828 4.870 RESID 274 (Q): H 8.045 8.045 8.126 -0.081 RESID 275 (W): N 125.596 125.596 125.982 -0.386 RESID 275 (W): HA 4.588 4.588 4.711 -0.123 RESID 275 (W): C 172.832 172.832 175.927 -3.095 RESID 275 (W): CA 55.296 55.296 54.090 1.206 RESID 275 (W): CB 31.393 31.393 30.637 0.756 RESID 275 (W): H 8.484 8.484 7.360 1.124 RESID 276 (E): N 119.012 119.012 120.287 -1.275 RESID 276 (E): HA 5.190 5.190 4.701 0.489 RESID 276 (E): C 176.553 176.553 175.991 0.562 RESID 276 (E): CA 54.288 54.288 56.154 -1.866 RESID 276 (E): CB 32.851 32.851 30.413 2.438 RESID 276 (E): H 8.643 8.643 8.785 -0.142 RESID 277 (G): N 111.364 111.364 111.377 -0.013 RESID 277 (G): C 170.707 170.707 172.335 -1.628 RESID 277 (G): CA 46.723 46.723 44.081 2.642 RESID 277 (G): H 9.072 9.072 8.243 0.829 RESID 278 (E): N 117.733 117.733 125.303 -7.570 RESID 278 (E): HA 5.748 5.748 5.260 0.488 RESID 278 (E): C 176.051 176.051 175.306 0.745 RESID 278 (E): CA 53.620 53.620 55.034 -1.414 RESID 278 (E): CB 33.742 33.742 32.321 1.421 RESID 278 (E): H 8.810 8.810 8.239 0.571 RESID 279 (V): N 123.834 123.834 126.969 -3.135 RESID 279 (V): HA 4.404 4.404 4.375 0.029 RESID 279 (V): C 175.289 175.289 175.719 -0.430 RESID 279 (V): CA 61.166 61.166 60.634 0.532 RESID 279 (V): CB 34.123 34.123 34.498 -0.375 RESID 279 (V): H 8.887 8.887 9.247 -0.360 RESID 280 (N): N 126.025 126.025 126.523 -0.498 RESID 280 (N): HA 4.435 4.435 4.431 0.004 RESID 280 (N): C 175.205 175.205 175.533 -0.328 RESID 280 (N): CA 45.615 45.615 53.932 -8.317 RESID 280 (N): CB 37.386 37.386 37.606 -0.220 RESID 280 (N): H 9.322 9.322 9.313 0.009 RESID 281 (G): N 104.588 104.588 102.782 1.806 RESID 281 (G): C 173.944 173.944 173.722 0.222 RESID 281 (G): CA 45.224 45.224 44.901 0.323 RESID 281 (G): H 8.768 8.768 8.231 0.537 RESID 282 (R): N 122.567 122.567 123.078 -0.511 RESID 282 (R): HA 4.559 4.559 4.537 0.022 RESID 282 (R): C 174.350 174.350 174.572 -0.222 RESID 282 (R): CA 54.933 54.933 55.144 -0.211 RESID 282 (R): CB 31.765 31.765 31.938 -0.173 RESID 282 (R): H 8.149 8.149 7.844 0.305 RESID 283 (K): N 121.565 121.565 124.778 -3.213 RESID 283 (K): HA 5.584 5.584 5.447 0.137 RESID 283 (K): CA 54.143 54.143 55.174 -1.031 RESID 283 (K): CB 36.040 36.040 33.974 2.066 RESID 283 (K): H 8.424 8.424 8.638 -0.214 RESID 284 (G): C 173.006 173.006 172.810 0.196 RESID 284 (G): CA 45.886 45.886 44.030 1.856 RESID 285 (L): N 119.673 119.673 122.430 -2.757 RESID 285 (L): HA 5.718 5.718 5.357 0.361 RESID 285 (L): C 178.657 178.657 176.791 1.866 RESID 285 (L): CA 53.656 53.656 54.241 -0.585 RESID 285 (L): CB 44.813 44.813 42.096 2.717 RESID 285 (L): H 8.734 8.734 8.600 0.134 RESID 286 (F): N 118.785 118.785 122.562 -3.777 RESID 286 (F): HA 4.521 4.521 5.062 -0.541 RESID 286 (F): CA 57.592 57.592 54.095 3.497 RESID 286 (F): CB 40.669 40.669 39.341 1.328 RESID 286 (F): H 9.120 9.120 8.000 1.120 RESID 287 (P): HA 4.385 4.385 4.409 -0.024 RESID 287 (P): CA 62.814 62.814 61.472 1.342 RESID 287 (P): CB 32.133 32.133 32.322 -0.189 RESID 288 (F): C 174.837 174.837 174.958 -0.121 RESID 288 (F): CA 59.020 59.020 58.705 0.315 RESID 288 (F): CB 34.987 34.987 37.222 -2.235 RESID 289 (T): N 107.865 107.865 109.773 -1.908 RESID 289 (T): HA 3.589 3.589 4.133 -0.544 RESID 289 (T): C 176.125 176.125 175.986 0.139 RESID 289 (T): CA 62.243 62.243 64.193 -1.950 RESID 289 (T): CB 69.365 69.365 68.797 0.568 RESID 289 (T): H 6.453 6.453 7.390 -0.937 RESID 290 (H): N 119.462 119.462 121.273 -1.811 RESID 290 (H): HA 4.196 4.196 4.533 -0.337 RESID 290 (H): C 175.165 175.165 174.277 0.888 RESID 290 (H): CA 57.635 57.635 58.490 -0.855 RESID 290 (H): CB 29.840 29.840 30.511 -0.671 RESID 290 (H): H 7.835 7.835 7.857 -0.022 RESID 291 (V): N 110.050 110.050 111.278 -1.228 RESID 291 (V): HA 5.445 5.445 5.100 0.345 RESID 291 (V): C 173.386 173.386 174.733 -1.347 RESID 291 (V): CA 57.794 57.794 59.179 -1.385 RESID 291 (V): CB 35.784 35.784 34.816 0.968 RESID 291 (V): H 7.562 7.562 7.343 0.219 RESID 292 (K): N 119.445 119.445 120.816 -1.371 RESID 292 (K): HA 4.857 4.857 4.895 -0.038 RESID 292 (K): C 176.512 176.512 175.984 0.528 RESID 292 (K): CA 54.647 54.647 54.655 -0.008 RESID 292 (K): CB 35.665 35.665 36.314 -0.649 RESID 292 (K): H 8.753 8.753 8.159 0.594 RESID 293 (I): N 128.707 128.707 124.629 4.078 RESID 293 (I): HA 4.509 4.509 4.629 -0.120 RESID 293 (I): C 175.666 175.666 176.615 -0.949 RESID 293 (I): CA 62.563 62.563 62.425 0.138 RESID 293 (I): CB 38.076 38.076 38.624 -0.548 RESID 293 (I): H 9.107 9.107 8.761 0.346 RESID 294 (F): N 126.638 126.638 126.392 0.246 RESID 294 (F): HA 4.898 4.898 4.827 0.071 RESID 294 (F): C 175.838 175.838 173.138 2.700 RESID 294 (F): CA 56.335 56.335 56.318 0.017 RESID 294 (F): CB 41.196 41.196 41.550 -0.354 RESID 294 (F): H 8.716 8.716 8.485 0.231 RESID 295 (D): N 122.961 122.961 121.949 1.012 RESID 295 (D): HA 5.003 5.003 4.758 0.245 RESID 295 (D): CA 50.602 50.602 52.479 -1.877 RESID 295 (D): CB 40.754 40.754 41.337 -0.583 RESID 295 (D): H 8.418 8.418 8.467 -0.049 RESID 296 (P): HA 4.524 4.524 4.351 0.173 RESID 296 (P): C 176.807 176.807 175.672 1.135 RESID 296 (P): CA 62.987 62.987 62.331 0.656 RESID 296 (P): CB 32.033 32.033 29.956 2.077 RESID 297 (Q): N 120.729 120.729 114.929 5.800 RESID 297 (Q): HA 4.274 4.274 3.965 0.309 RESID 297 (Q): CA 56.427 56.427 56.636 -0.209 RESID 297 (Q): CB 28.819 28.819 27.291 1.528 RESID 297 (Q): H 8.551 8.551 8.139 0.412 RESID 299 (P): C 176.936 176.936 177.199 -0.263 RESID 299 (P): CA 63.406 63.406 63.929 -0.523 RESID 299 (P): CB 31.421 31.421 31.909 -0.488 RESID 300 (D): N 119.609 119.609 120.340 -0.731 RESID 300 (D): C 176.344 176.344 177.758 -1.414 RESID 300 (D): CA 54.178 54.178 56.846 -2.667 RESID 300 (D): CB 40.661 40.661 40.351 0.310 RESID 300 (D): H 8.239 8.239 8.625 -0.386 RESID 301 (E): N 120.462 120.462 120.543 -0.081 RESID 301 (E): CA 56.188 56.188 56.179 0.008 RESID 301 (E): CB 29.507 29.507 28.318 1.189 RESID 301 (E): H 8.084 8.084 8.601 -0.517 N HA C CA CB H RESID 3 (S): ----- 0.139 0.277 -1.266 0.330 ----- RESID 4 (A): 1.277 -0.044 ----- 0.452 1.006 0.238 RESID 5 (R): -7.879 -0.122 1.407 0.532 -0.461 0.485 RESID 6 (F): -5.453 0.041 -1.246 0.840 -0.565 -0.156 RESID 7 (D): -0.130 0.096 ----- -1.681 -0.662 0.319 RESID 8 (S): ----- -0.302 -0.684 1.600 -1.005 ----- RESID 9 (S): -1.578 -0.237 0.995 0.184 0.117 0.432 RESID 10 (D): -1.752 0.217 -2.203 -1.637 -0.929 -0.580 RESID 11 (R): -0.382 -0.719 -0.115 -1.172 13.146 -0.077 RESID 12 (S): -0.339 0.515 0.755 0.008 0.188 -0.341 RESID 13 (A): -1.115 -0.220 0.849 -0.228 -0.128 -0.242 RESID 14 (W): -4.551 0.160 -0.269 -0.020 1.598 -0.668 RESID 15 (Y): -2.203 0.703 0.750 -1.738 -0.772 0.758 RESID 16 (M): -1.856 0.211 ----- -0.272 8.016 0.501 RESID 17 (G): ----- ----- ----- 0.584 ----- ----- RESID 18 (P): ----- 0.246 0.212 0.646 -0.774 ----- RESID 19 (V): 5.182 -0.365 0.858 2.285 -2.210 -0.420 RESID 20 (S): 8.508 -0.631 ----- 1.015 0.386 0.726 RESID 21 (R): 1.855 -0.593 -0.254 -0.164 0.358 0.438 RESID 22 (Q): -0.669 -0.068 ----- 0.307 1.312 -0.098 RESID 23 (E): 1.182 0.017 0.101 -0.234 2.657 0.213 RESID 24 (A): 0.324 -0.171 -0.759 -0.033 -0.446 0.485 RESID 25 (Q): -1.748 -0.058 -0.987 1.155 0.936 0.335 RESID 26 (T): -0.719 -0.076 -0.596 0.252 0.122 0.539 RESID 27 (R): 0.699 -0.108 0.594 0.647 -0.255 0.191 RESID 28 (L): -0.829 -0.141 0.720 1.297 1.932 0.201 RESID 29 (Q): 0.264 -0.337 1.418 1.039 -0.066 0.601 RESID 30 (G): 1.542 ----- 0.302 0.186 ----- 0.905 RESID 31 (Q): -1.571 -0.037 1.743 -0.813 -0.367 0.142 RESID 32 (R): 4.172 -0.036 -0.593 -0.058 -0.501 0.374 RESID 33 (H): -1.305 -0.080 0.914 -0.896 -1.707 -0.239 RESID 34 (G): -1.405 ----- 2.921 0.925 ----- 0.761 RESID 35 (M): 2.661 0.242 -0.558 -0.390 -1.517 1.069 RESID 36 (F): 5.376 0.173 -0.755 0.571 2.405 0.618 RESID 37 (L): -1.804 -0.642 -1.054 0.846 -0.632 0.283 RESID 38 (V): -1.953 0.891 -1.888 -0.785 1.261 0.452 RESID 39 (R): -2.736 0.515 0.810 -0.856 2.465 1.271 RESID 40 (D): 2.718 -0.353 0.444 0.947 -1.922 0.100 RESID 41 (S): -4.927 0.166 ----- -0.704 0.111 -0.685 RESID 42 (S): 4.249 -0.191 ----- 0.509 0.421 1.699 RESID 43 (T): ----- -0.370 ----- 2.282 -0.835 ----- RESID 44 (C): ----- 0.141 ----- -4.398 11.954 ----- RESID 45 (P): ----- 0.059 0.672 -0.355 0.270 ----- RESID 46 (G): 0.166 ----- 0.325 0.356 ----- -0.423 RESID 47 (D): -2.128 0.676 1.535 -1.062 -0.198 0.193 RESID 48 (Y): 2.719 0.190 -1.995 0.266 0.048 -0.260 RESID 49 (V): -0.118 0.223 -0.205 -0.556 0.776 1.017 RESID 50 (L): -1.588 -0.177 -0.407 -0.500 1.729 0.137 RESID 51 (S): 2.072 0.669 -0.299 1.387 1.098 -0.028 RESID 52 (V): -3.867 0.366 0.037 -0.795 1.906 -0.147 RESID 53 (S): -0.628 0.296 1.312 -0.623 -0.614 -0.269 RESID 54 (E): 3.847 0.056 0.302 1.139 -0.545 0.768 RESID 55 (N): 3.982 -0.008 -0.486 0.647 -0.078 0.749 RESID 56 (S): 1.459 0.204 0.315 -0.101 0.236 2.305 RESID 57 (R): 2.958 0.829 1.079 -0.902 0.516 -0.216 RESID 58 (V): -0.409 0.578 -0.474 -0.786 3.700 -0.084 RESID 59 (S): 0.388 0.197 -0.893 -1.569 2.604 0.591 RESID 60 (H): -4.300 0.219 0.321 -0.676 2.189 -0.178 RESID 61 (Y): 0.207 -0.105 ----- 1.140 0.896 0.007 RESID 62 (I): ----- -0.021 -0.515 0.242 -0.465 ----- RESID 63 (I): -0.432 0.036 0.826 -0.272 0.862 0.402 RESID 64 (N): -4.625 -0.296 0.800 0.463 1.259 0.477 RESID 65 (S): 2.191 -0.061 -0.086 0.287 0.163 -0.284 RESID 66 (L): -0.644 0.207 ----- -0.478 0.431 0.188 RESID 68 (N): ----- -0.237 -0.466 0.466 -0.724 ----- RESID 69 (R): -2.567 0.062 ----- 0.293 -0.192 0.221 RESID 70 (R): 0.224 -0.436 0.866 1.854 -2.054 -0.535 RESID 71 (F): -1.505 -0.058 -0.620 0.891 1.548 0.511 RESID 72 (K): -3.648 0.618 -1.452 -0.442 3.057 0.645 RESID 73 (I): -5.320 0.158 -0.135 -1.479 2.929 -0.282 RESID 74 (G): 1.865 ----- 1.221 0.784 ----- -0.168 RESID 75 (D): 7.303 0.203 1.214 -0.658 0.255 0.217 RESID 76 (Q): -1.076 ----- -0.888 -2.112 2.215 0.348 RESID 77 (E): -2.444 ----- 0.495 -0.282 1.743 -0.459 RESID 78 (F): -4.908 -0.054 -0.984 0.930 4.336 0.703 RESID 79 (D): 1.459 0.018 -1.178 0.701 0.781 0.377 RESID 80 (H): -3.865 -0.003 -0.037 -0.854 1.453 0.061 RESID 81 (L): -0.147 -0.340 ----- -1.502 -0.393 -0.242 RESID 82 (P): ----- -0.315 -1.215 2.134 -0.140 ----- RESID 83 (A): 5.723 -0.263 0.926 0.877 -0.494 0.736 RESID 84 (L): 4.856 -1.058 -0.612 0.849 1.625 -0.285 RESID 85 (L): -0.735 -0.345 0.484 0.184 -0.007 0.182 RESID 86 (E): -1.629 -0.513 1.863 0.998 -0.081 0.853 RESID 87 (F): -0.093 -0.059 2.244 1.260 0.767 0.049 RESID 88 (Y): -0.708 0.658 -2.218 2.068 -0.717 -0.523 RESID 89 (K): -0.892 0.462 1.784 0.833 1.958 -0.001 RESID 90 (I): 1.561 -0.109 -0.852 -0.267 2.442 -0.649 RESID 91 (H): -1.082 -0.187 -1.829 -1.672 -3.091 0.156 RESID 92 (Y): 1.500 -0.226 1.779 -0.422 2.770 0.374 RESID 93 (L): 7.569 -0.628 -0.119 1.804 -3.365 -0.025 RESID 94 (D): 1.102 0.077 0.056 3.007 1.127 0.883 RESID 95 (T): -8.973 0.403 1.213 -4.118 2.063 0.008 RESID 96 (T): 4.754 0.313 0.021 0.335 0.251 0.415 RESID 97 (T): 2.152 0.727 1.496 1.348 -0.399 -0.765 RESID 98 (L): -5.375 -0.027 1.093 4.536 0.847 0.271 RESID 99 (I): 0.013 0.281 -1.151 0.547 1.625 0.902 RESID 100 (E): -2.327 ----- ----- -0.111 -1.442 -0.375 RESID 101 (P): ----- 1.418 0.306 -9.132 -0.394 ----- RESID 102 (A): 4.491 0.098 ----- 0.175 -0.357 0.201 RESID 103 (P): ----- -0.001 ----- -1.055 0.823 ----- RESID 104 (R): ----- -0.016 ----- -1.904 ----- ----- RESID 106 (P): ----- ----- -1.038 -5.340 0.324 ----- RESID 107 (S): -0.137 ----- ----- 6.420 -0.560 0.047 RESID 109 (P): ----- ----- 0.625 -1.191 -0.898 ----- RESID 110 (M): 1.767 ----- 0.455 -0.943 0.614 0.561 RESID 111 (G): -2.342 ----- 2.508 -0.531 ----- 0.096 RESID 112 (S): -3.691 ----- ----- -1.993 0.318 -0.381 RESID 113 (V): ----- ----- -0.394 ----- ----- ----- RESID 114 (S): 3.425 ----- -0.685 -0.263 -0.187 0.188 RESID 115 (A): 2.196 ----- ----- -2.632 0.209 0.795 RESID 119 (P): ----- ----- 0.325 ----- ----- ----- RESID 120 (T): 2.341 ----- 0.582 -1.796 2.474 -0.141 RESID 121 (A): 7.141 ----- ----- -0.828 -0.401 0.315 RESID 122 (E): ----- ----- -0.083 ----- ----- ----- RESID 123 (D): 1.688 ----- 0.097 -1.297 -0.792 -0.331 RESID 124 (N): 2.023 ----- 1.075 -0.447 -0.916 0.666 RESID 125 (L): -1.655 ----- 0.341 -1.157 1.053 -0.644 RESID 126 (E): 1.606 ----- -0.175 -1.669 -0.851 0.246 RESID 127 (Y): 1.375 ----- 2.010 -0.454 2.034 0.759 RESID 128 (V): -12.700 ----- -1.182 -2.769 0.358 0.025 RESID 129 (R): -4.768 ----- 1.011 -1.248 0.075 0.865 RESID 130 (T): 4.178 ----- ----- -0.065 -1.033 0.463 RESID 131 (L): -2.101 ----- -3.032 -0.580 0.700 0.837 RESID 132 (Y): -7.160 ----- -1.899 -5.894 3.200 -0.327 RESID 133 (D): -1.180 ----- 1.117 -0.955 1.383 0.178 RESID 134 (F): -3.137 ----- ----- -2.299 -0.352 1.086 RESID 136 (G): ----- ----- -3.028 ----- ----- ----- RESID 137 (N): 2.446 ----- 0.570 -9.577 ----- 1.299 RESID 138 (D): 1.234 ----- 2.576 0.229 ----- 0.449 RESID 139 (A): 3.655 ----- 0.982 2.066 -2.172 0.030 RESID 140 (E): -2.756 ----- 1.713 -0.681 -3.155 0.402 RESID 141 (D): 1.227 ----- 0.816 1.109 -0.288 -0.521 RESID 142 (L): 1.042 ----- ----- -2.020 -1.242 1.208 RESID 143 (P): ----- ----- 2.270 ----- ----- ----- RESID 144 (F): -7.004 ----- 0.326 0.715 -0.733 1.230 RESID 145 (K): 1.309 ----- -1.341 -1.306 -0.770 0.419 RESID 146 (K): 4.425 ----- ----- 0.471 -0.258 0.261 RESID 147 (G): ----- ----- 0.979 ----- ----- ----- RESID 148 (E): 1.042 ----- -0.331 2.050 -0.371 0.156 RESID 149 (I): -2.423 ----- 1.594 -2.587 -1.198 -0.291 RESID 150 (L): 1.598 ----- ----- -1.006 -1.474 -0.080 RESID 151 (V): ----- ----- -0.391 ----- ----- ----- RESID 152 (I): -4.564 ----- ----- -2.071 -0.812 -0.100 RESID 153 (I): -4.366 ----- 1.245 ----- ----- ----- RESID 154 (E): 0.368 ----- -0.130 0.777 -0.244 -0.612 RESID 155 (K): -2.582 ----- ----- 0.373 -0.280 0.575 RESID 157 (E): ----- ----- -0.966 -0.525 0.566 ----- RESID 158 (E): -1.410 ----- 0.320 0.528 -0.428 0.013 RESID 159 (Q): -6.708 ----- 0.669 -1.489 -1.090 -0.024 RESID 160 (W): -0.277 ----- -1.354 -0.192 -0.419 -1.006 RESID 161 (W): -1.248 ----- -1.114 -2.910 1.134 -1.021 RESID 162 (S): -4.754 ----- 1.022 -1.563 0.824 -0.380 RESID 163 (A): 2.265 ----- ----- -0.004 3.191 0.370 RESID 164 (R): -4.027 ----- 0.022 -1.345 3.658 -0.036 RESID 165 (N): 1.061 ----- 1.328 -4.204 0.037 -0.299 RESID 166 (K): -2.743 ----- -0.496 0.110 -1.367 -0.429 RESID 167 (D): 2.006 ----- -0.678 -0.855 -0.267 -0.877 RESID 168 (G): 1.052 ----- 0.167 -0.191 ----- 0.107 RESID 169 (R): 3.043 ----- ----- -0.363 -1.788 0.151 RESID 170 (V): ----- ----- 2.896 ----- ----- ----- RESID 171 (G): -1.202 ----- -1.806 0.644 ----- 0.519 RESID 172 (M): -4.537 ----- 1.821 -1.202 -2.274 -0.042 RESID 173 (I): -5.197 ----- ----- -1.671 0.105 0.380 RESID 174 (P): ----- ----- -1.136 4.852 -1.655 ----- RESID 175 (V): 3.900 ----- ----- -8.614 ----- -0.745 RESID 176 (P): ----- ----- -0.370 ----- ----- ----- RESID 177 (Y): -0.017 ----- -0.524 -0.438 -1.491 0.274 RESID 178 (V): -3.520 ----- -2.328 -1.172 0.644 0.273 RESID 179 (E): -1.476 ----- -0.365 -1.906 2.111 0.420 RESID 180 (K): 3.702 ----- -0.121 0.392 -0.815 0.783 RESID 181 (L): -0.342 ----- -1.123 -1.739 -1.665 -0.375 RESID 182 (V): 7.077 ----- 0.858 -1.030 1.385 0.287 RESID 183 (R): -0.681 ----- ----- 2.292 -3.498 0.630 RESID 184 (S): ----- ----- -0.740 ----- ----- ----- RESID 185 (S): -1.755 ----- ----- 1.629 6.528 0.092 RESID 190 (H): ----- ----- 2.234 -4.145 5.699 ----- RESID 191 (G): 2.999 ----- -0.568 0.820 ----- 0.396 RESID 192 (N): 3.227 -0.267 1.414 4.897 ----- -1.111 RESID 193 (R): 0.480 ----- ----- ----- ----- 1.265 RESID 197 (S): ----- 0.058 -1.085 -0.328 -0.669 ----- RESID 198 (Y): 1.978 0.516 -1.723 -2.267 1.494 -0.137 RESID 199 (G): 0.643 ----- -0.737 -1.054 ----- -0.145 RESID 200 (I): -0.823 ----- ----- 0.154 -2.854 -0.028 RESID 201 (P): ----- ----- 0.163 -10.979 -3.139 ----- RESID 202 (E): 4.793 ----- ----- 9.334 0.183 0.407 RESID 203 (P): ----- ----- ----- -0.427 -0.296 ----- RESID 204 (A): -3.741 -0.188 ----- 0.660 -1.655 0.208 RESID 205 (H): -0.953 ----- -0.865 ----- ----- -0.257 RESID 206 (A): 0.688 -0.374 ----- -11.492 -1.072 -0.475 RESID 207 (Y): -0.453 -0.086 ----- -4.567 3.030 0.174 RESID 208 (A): ----- 0.487 0.320 -1.425 1.182 ----- RESID 209 (Q): -1.116 ----- ----- 5.968 3.314 -0.556 RESID 210 (P): ----- -0.057 ----- -0.152 ----- ----- RESID 211 (Q): ----- -0.037 ----- 0.062 1.818 ----- RESID 212 (T): ----- ----- 1.213 ----- 0.803 ----- RESID 213 (T): -12.168 ----- ----- -2.723 0.550 0.164 RESID 214 (T): 0.577 ----- ----- 0.672 -0.907 0.424 RESID 215 (P): ----- -0.297 -0.858 0.307 0.656 ----- RESID 216 (L): -0.017 ----- ----- -3.973 2.321 0.229 RESID 217 (P): ----- 0.032 0.793 -0.381 1.081 ----- RESID 218 (A): -2.848 -0.240 2.089 0.018 -1.407 -0.065 RESID 219 (V): -3.791 -0.180 ----- -0.816 -0.608 -0.505 RESID 220 (S): 1.995 -0.392 ----- 0.410 -1.977 0.445 RESID 221 (G): 1.142 ----- 0.378 1.213 ----- 0.021 RESID 222 (S): 0.778 0.438 ----- -1.104 0.640 -0.099 RESID 223 (P): ----- 0.102 ----- 0.372 1.016 ----- RESID 224 (G): -3.144 ----- -0.253 -0.861 ----- 0.517 RESID 225 (A): 2.524 ----- 0.187 -1.467 0.801 -0.142 RESID 226 (A): 2.855 0.149 -0.918 -0.600 0.633 0.037 RESID 227 (I): 3.125 0.109 -1.082 -2.362 0.467 0.472 RESID 228 (T): 4.464 -0.471 ----- -2.798 -0.575 0.339 RESID 229 (P): ----- 0.356 ----- -0.291 2.002 ----- RESID 230 (L): -3.725 ----- ----- 1.545 -1.024 0.173 RESID 231 (P): ----- -0.156 -0.196 0.144 0.310 ----- RESID 232 (S): -0.977 0.540 ----- -2.740 2.135 -0.524 RESID 233 (T): -0.615 0.542 3.622 -3.775 1.550 -0.447 RESID 234 (Q): 1.920 0.216 1.086 0.631 -1.304 0.204 RESID 235 (N): -1.092 -0.047 0.618 -0.164 -1.508 -0.061 RESID 236 (G): -1.389 ----- ----- -0.806 ----- -0.360 RESID 237 (P): ----- 0.054 0.138 0.596 -4.585 ----- RESID 238 (V): -4.298 0.345 -1.625 -1.781 6.312 -0.122 RESID 239 (F): -3.957 0.459 -0.991 0.328 1.830 0.515 RESID 240 (A): -6.220 -0.168 -0.998 -0.536 1.131 0.573 RESID 241 (K): -3.575 0.010 1.038 -1.286 -0.377 0.512 RESID 242 (A): -4.114 -0.070 0.827 1.513 -0.177 0.760 RESID 243 (I): -1.713 0.186 -0.941 -1.172 1.056 0.899 RESID 244 (Q): 0.759 -0.230 -1.889 0.384 -0.097 -0.013 RESID 245 (K): -0.387 -0.300 -0.515 -0.521 0.196 -0.297 RESID 246 (R): 1.556 -0.482 ----- 1.822 1.498 0.885 RESID 249 (C): ----- 0.069 ----- -1.158 4.993 ----- RESID 250 (A): ----- -0.142 ----- -0.346 -0.298 ----- RESID 251 (Y): -1.023 -0.265 -0.244 0.122 -0.760 -0.087 RESID 252 (D): 0.885 -0.194 ----- -1.429 -1.131 -0.321 RESID 253 (K): 4.177 0.222 0.548 -1.783 ----- -0.017 RESID 254 (T): 0.302 0.160 0.193 -0.138 0.832 0.288 RESID 255 (A): 0.725 -0.309 0.754 0.775 -0.574 -0.471 RESID 256 (L): 1.619 -0.094 -0.172 -0.815 0.669 0.346 RESID 257 (A): 2.592 -0.578 0.086 -0.048 -0.026 0.295 RESID 258 (L): -5.710 0.029 ----- -0.511 0.294 -0.325 RESID 259 (E): 3.503 -0.079 0.488 -1.656 ----- 0.407 RESID 260 (V): 0.449 -1.240 0.746 1.084 -0.116 0.386 RESID 261 (G): -0.039 ----- 2.274 -0.533 ----- -0.340 RESID 262 (D): 0.084 -0.472 0.151 1.181 -0.920 0.381 RESID 263 (I): -0.668 0.156 -1.123 -0.184 -0.816 0.112 RESID 264 (V): -0.585 0.182 0.663 -2.302 2.321 0.205 RESID 265 (K): -1.789 0.028 0.637 -0.091 0.437 -0.082 RESID 266 (V): 1.202 -0.405 1.533 2.650 -2.834 1.072 RESID 267 (T): -2.312 -0.306 1.202 0.317 -1.255 0.809 RESID 268 (R): -2.452 -0.332 ----- 0.847 0.962 0.178 RESID 269 (M): -0.317 ----- -0.840 ----- ----- -0.052 RESID 270 (N): -5.496 -0.163 -3.280 -1.326 1.043 -2.608 RESID 271 (I): 6.092 0.330 ----- 0.727 0.365 0.200 RESID 272 (N): ----- -0.117 0.021 -1.208 -0.899 ----- RESID 273 (G): 0.525 ----- 0.038 0.635 ----- 0.055 RESID 274 (Q): -1.486 0.374 -0.376 -1.214 4.870 -0.081 RESID 275 (W): -0.386 -0.123 -3.095 1.206 0.756 1.124 RESID 276 (E): -1.275 0.489 0.562 -1.866 2.438 -0.142 RESID 277 (G): -0.013 ----- -1.628 2.642 ----- 0.829 RESID 278 (E): -7.570 0.488 0.745 -1.414 1.421 0.571 RESID 279 (V): -3.135 0.029 -0.430 0.532 -0.375 -0.360 RESID 280 (N): -0.498 0.004 -0.328 -8.317 -0.220 0.009 RESID 281 (G): 1.806 ----- 0.222 0.323 ----- 0.537 RESID 282 (R): -0.511 0.022 -0.222 -0.211 -0.173 0.305 RESID 283 (K): -3.213 0.137 ----- -1.031 2.066 -0.214 RESID 284 (G): ----- ----- 0.196 1.856 ----- ----- RESID 285 (L): -2.757 0.361 1.866 -0.585 2.717 0.134 RESID 286 (F): -3.777 -0.541 ----- 3.497 1.328 1.120 RESID 287 (P): ----- -0.024 ----- 1.342 -0.189 ----- RESID 288 (F): ----- ----- -0.121 0.315 -2.235 ----- RESID 289 (T): -1.908 -0.544 0.139 -1.950 0.568 -0.937 RESID 290 (H): -1.811 -0.337 0.888 -0.855 -0.671 -0.022 RESID 291 (V): -1.228 0.345 -1.347 -1.385 0.968 0.219 RESID 292 (K): -1.371 -0.038 0.528 -0.008 -0.649 0.594 RESID 293 (I): 4.078 -0.120 -0.949 0.138 -0.548 0.346 RESID 294 (F): 0.246 0.071 2.700 0.017 -0.354 0.231 RESID 295 (D): 1.012 0.245 ----- -1.877 -0.583 -0.049 RESID 296 (P): ----- 0.173 1.135 0.656 2.077 ----- RESID 297 (Q): 5.800 0.309 ----- -0.209 1.528 0.412 RESID 299 (P): ----- ----- -0.263 -0.523 -0.488 ----- RESID 300 (D): -0.731 ----- -1.414 -2.667 0.310 -0.386 RESID 301 (E): -0.081 ----- ----- 0.008 1.189 -0.517 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 232 Average Difference: 0.355 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 198 Average Difference: -0.035 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 211 Average Difference: -0.087 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 2.246 ppm Count: 267 Average Difference: 0.421 +/- 2.210 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 242 Average Difference: -0.439 +/- 2.024 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 231 Average Difference: -0.158 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.904 -0.383 RESID 2 (S): CA 58.326 58.326 57.670 0.656 RESID 2 (S): CB 64.062 64.062 64.986 -0.924 RESID 3 (S): HA 4.465 4.465 4.373 0.092 RESID 3 (S): C 173.887 173.887 174.875 -0.988 RESID 3 (S): CA 58.374 58.374 60.023 -1.649 RESID 3 (S): CB 63.920 63.920 63.491 0.429 RESID 4 (A): N 124.755 124.755 125.009 -0.254 RESID 4 (A): HA 4.547 4.547 4.853 -0.306 RESID 4 (A): CA 52.737 52.737 51.265 1.472 RESID 4 (A): CB 19.636 19.636 17.989 1.647 RESID 4 (A): H 8.244 8.244 8.123 0.121 RESID 5 (R): N 120.383 120.383 123.514 -3.131 RESID 5 (R): HA 4.524 4.524 4.552 -0.028 RESID 5 (R): C 175.611 175.611 174.801 0.810 RESID 5 (R): CA 56.082 56.082 55.800 0.282 RESID 5 (R): CB 30.695 30.695 29.890 0.805 RESID 5 (R): H 8.727 8.727 8.124 0.603 RESID 6 (F): N 115.159 115.159 121.864 -6.705 RESID 6 (F): HA 4.786 4.786 4.821 -0.035 RESID 6 (F): C 172.076 172.076 173.846 -1.770 RESID 6 (F): CA 56.640 56.640 55.488 1.152 RESID 6 (F): CB 40.378 40.378 40.746 -0.368 RESID 6 (F): H 7.536 7.536 7.734 -0.198 RESID 7 (D): N 121.846 121.846 121.835 0.011 RESID 7 (D): HA 4.846 4.846 4.663 0.183 RESID 7 (D): CA 52.327 52.327 53.541 -1.214 RESID 7 (D): CB 41.298 41.298 41.573 -0.275 RESID 7 (D): H 9.062 9.062 8.623 0.439 RESID 8 (S): HA 3.950 3.950 4.664 -0.714 RESID 8 (S): C 174.705 174.705 173.788 0.917 RESID 8 (S): CA 61.937 61.937 58.957 2.980 RESID 8 (S): CB 62.260 62.260 61.597 0.663 RESID 9 (S): N 114.373 114.373 118.320 -3.947 RESID 9 (S): HA 4.529 4.529 4.797 -0.268 RESID 9 (S): C 175.089 175.089 173.772 1.317 RESID 9 (S): CA 59.851 59.851 59.367 0.484 RESID 9 (S): CB 64.246 64.246 64.784 -0.537 RESID 9 (S): H 8.722 8.722 8.724 -0.002 RESID 10 (D): N 121.818 121.818 124.089 -2.271 RESID 10 (D): HA 4.730 4.730 4.552 0.178 RESID 10 (D): C 174.455 174.455 177.670 -3.215 RESID 10 (D): CA 52.432 52.432 54.773 -2.341 RESID 10 (D): CB 39.607 39.607 41.392 -1.785 RESID 10 (D): H 7.600 7.600 8.623 -1.023 RESID 11 (R): N 125.238 125.238 126.504 -1.266 RESID 11 (R): HA 1.936 1.936 3.062 -1.126 RESID 11 (R): C 176.916 176.916 177.140 -0.224 RESID 11 (R): CA 57.451 57.451 58.260 -0.809 RESID 11 (R): CB 43.014 43.014 29.368 13.646 RESID 11 (R): H 7.739 7.739 8.366 -0.627 RESID 12 (S): N 112.065 112.065 112.324 -0.259 RESID 12 (S): HA 4.695 4.695 4.210 0.485 RESID 12 (S): C 175.092 175.092 174.531 0.561 RESID 12 (S): CA 60.785 60.785 60.324 0.461 RESID 12 (S): CB 62.889 62.889 62.751 0.138 RESID 12 (S): H 7.888 7.888 8.182 -0.294 RESID 13 (A): N 122.249 122.249 122.573 -0.324 RESID 13 (A): HA 4.216 4.216 4.296 -0.080 RESID 13 (A): C 178.069 178.069 178.179 -0.110 RESID 13 (A): CA 53.562 53.562 53.642 -0.080 RESID 13 (A): CB 19.339 19.339 19.901 -0.562 RESID 13 (A): H 7.418 7.418 7.568 -0.150 RESID 14 (W): N 107.433 107.433 113.050 -5.617 RESID 14 (W): HA 4.785 4.785 4.647 0.138 RESID 14 (W): C 175.286 175.286 175.952 -0.666 RESID 14 (W): CA 55.212 55.212 55.695 -0.483 RESID 14 (W): CB 32.776 32.776 30.914 1.862 RESID 14 (W): H 6.273 6.273 6.868 -0.595 RESID 15 (Y): N 122.315 122.315 124.305 -1.990 RESID 15 (Y): HA 5.436 5.436 4.905 0.531 RESID 15 (Y): C 175.325 175.325 175.216 0.109 RESID 15 (Y): CA 56.609 56.609 57.863 -1.254 RESID 15 (Y): CB 36.940 36.940 38.503 -1.563 RESID 15 (Y): H 8.221 8.221 7.331 0.890 RESID 16 (M): N 126.031 126.031 126.125 -0.094 RESID 16 (M): HA 4.462 4.462 4.334 0.128 RESID 16 (M): CA 53.046 53.046 53.188 -0.141 RESID 16 (M): CB 41.114 41.114 32.012 9.102 RESID 16 (M): H 8.989 8.989 8.603 0.386 RESID 17 (G): CA 45.803 45.803 45.249 0.554 RESID 18 (P): HA 4.675 4.675 5.074 -0.399 RESID 18 (P): C 175.943 175.943 176.071 -0.128 RESID 18 (P): CA 63.647 63.647 62.854 0.793 RESID 18 (P): CB 29.276 29.276 31.091 -1.815 RESID 19 (V): N 126.159 126.159 122.955 3.204 RESID 19 (V): HA 4.011 4.011 4.271 -0.260 RESID 19 (V): C 175.812 175.812 174.703 1.109 RESID 19 (V): CA 62.355 62.355 60.919 1.436 RESID 19 (V): CB 33.468 33.468 35.900 -2.432 RESID 19 (V): H 7.851 7.851 7.744 0.107 RESID 20 (S): N 123.950 123.950 117.381 6.569 RESID 20 (S): HA 4.453 4.453 5.046 -0.593 RESID 20 (S): CA 57.631 57.631 56.524 1.107 RESID 20 (S): CB 65.951 65.951 65.750 0.201 RESID 20 (S): H 8.800 8.800 8.381 0.419 RESID 21 (R): N 123.461 123.461 121.749 1.712 RESID 21 (R): HA 3.489 3.489 3.989 -0.500 RESID 21 (R): C 178.164 178.164 178.857 -0.693 RESID 21 (R): CA 60.025 60.025 60.825 -0.800 RESID 21 (R): CB 30.334 30.334 30.031 0.303 RESID 21 (R): H 9.307 9.307 8.973 0.334 RESID 22 (Q): N 116.591 116.591 119.788 -3.197 RESID 22 (Q): HA 4.008 4.008 4.031 -0.023 RESID 22 (Q): CA 59.095 59.095 59.624 -0.529 RESID 22 (Q): CB 29.249 29.249 28.156 1.093 RESID 22 (Q): H 8.394 8.394 8.689 -0.295 RESID 23 (E): N 122.191 122.191 119.026 3.165 RESID 23 (E): HA 4.037 4.037 4.034 0.003 RESID 23 (E): C 178.986 178.986 178.602 0.384 RESID 23 (E): CA 59.081 59.081 59.327 -0.245 RESID 23 (E): CB 31.896 31.896 29.374 2.522 RESID 23 (E): H 8.106 8.106 8.565 -0.459 RESID 24 (A): N 121.964 121.964 121.430 0.534 RESID 24 (A): HA 3.762 3.762 3.924 -0.162 RESID 24 (A): C 178.653 178.653 179.332 -0.679 RESID 24 (A): CA 55.480 55.480 55.395 0.085 RESID 24 (A): CB 18.049 18.049 18.350 -0.301 RESID 24 (A): H 8.732 8.732 8.338 0.394 RESID 25 (Q): N 116.229 116.229 118.188 -1.959 RESID 25 (Q): HA 3.950 3.950 3.991 -0.041 RESID 25 (Q): C 177.442 177.442 178.030 -0.588 RESID 25 (Q): CA 59.651 59.651 58.727 0.924 RESID 25 (Q): CB 29.308 29.308 28.751 0.557 RESID 25 (Q): H 8.391 8.391 8.144 0.247 RESID 26 (T): N 115.105 115.105 112.535 2.570 RESID 26 (T): HA 3.920 3.920 4.184 -0.264 RESID 26 (T): C 176.835 176.835 175.436 1.399 RESID 26 (T): CA 66.335 66.335 64.169 2.166 RESID 26 (T): CB 68.876 68.876 68.670 0.206 RESID 26 (T): H 8.223 8.223 8.323 -0.100 RESID 27 (R): N 119.096 119.096 117.545 1.551 RESID 27 (R): HA 4.047 4.047 4.284 -0.237 RESID 27 (R): C 177.245 177.245 177.082 0.163 RESID 27 (R): CA 58.528 58.528 57.753 0.775 RESID 27 (R): CB 30.184 30.184 30.830 -0.646 RESID 27 (R): H 8.093 8.093 7.480 0.613 RESID 28 (L): N 114.602 114.602 116.908 -2.306 RESID 28 (L): HA 4.325 4.325 4.499 -0.174 RESID 28 (L): C 177.197 177.197 176.377 0.820 RESID 28 (L): CA 55.143 55.143 54.422 0.721 RESID 28 (L): CB 44.902 44.902 43.095 1.807 RESID 28 (L): H 7.438 7.438 7.593 -0.155 RESID 29 (Q): N 121.312 121.312 120.902 0.410 RESID 29 (Q): HA 3.856 3.856 4.213 -0.357 RESID 29 (Q): C 178.048 178.048 176.806 1.242 RESID 29 (Q): CA 57.691 57.691 56.306 1.385 RESID 29 (Q): CB 27.293 27.293 28.006 -0.713 RESID 29 (Q): H 8.250 8.250 7.981 0.269 RESID 30 (G): N 116.768 116.768 115.839 0.929 RESID 30 (G): C 174.914 174.914 173.781 1.133 RESID 30 (G): CA 45.491 45.491 44.869 0.622 RESID 30 (G): H 9.135 9.135 8.371 0.764 RESID 31 (Q): N 117.979 117.979 119.221 -1.242 RESID 31 (Q): HA 4.329 4.329 4.356 -0.027 RESID 31 (Q): C 177.174 177.174 175.559 1.615 RESID 31 (Q): CA 53.910 53.910 54.788 -0.878 RESID 31 (Q): CB 29.574 29.574 29.631 -0.057 RESID 31 (Q): H 7.695 7.695 7.327 0.368 RESID 32 (R): N 123.918 123.918 120.757 3.161 RESID 32 (R): HA 3.940 3.940 4.175 -0.235 RESID 32 (R): C 175.810 175.810 176.241 -0.431 RESID 32 (R): CA 56.770 56.770 56.461 0.309 RESID 32 (R): CB 30.074 30.074 30.729 -0.655 RESID 32 (R): H 8.955 8.955 8.545 0.410 RESID 33 (H): N 122.248 122.248 123.216 -0.968 RESID 33 (H): HA 4.627 4.627 4.300 0.327 RESID 33 (H): C 177.089 177.089 176.238 0.851 RESID 33 (H): CA 55.858 55.858 57.133 -1.275 RESID 33 (H): CB 28.648 28.648 30.376 -1.728 RESID 33 (H): H 8.302 8.302 8.503 -0.201 RESID 34 (G): N 109.518 109.518 107.594 1.924 RESID 34 (G): C 176.730 176.730 173.772 2.958 RESID 34 (G): CA 45.967 45.967 45.158 0.809 RESID 34 (G): H 9.496 9.496 9.123 0.373 RESID 35 (M): N 125.193 125.193 121.996 3.197 RESID 35 (M): HA 5.750 5.750 5.643 0.107 RESID 35 (M): C 174.388 174.388 175.452 -1.064 RESID 35 (M): CA 55.762 55.762 56.583 -0.821 RESID 35 (M): CB 32.706 32.706 33.888 -1.182 RESID 35 (M): H 8.359 8.359 7.316 1.043 RESID 36 (F): N 123.311 123.311 116.322 6.989 RESID 36 (F): HA 5.985 5.985 5.715 0.270 RESID 36 (F): C 172.140 172.140 173.006 -0.866 RESID 36 (F): CA 55.755 55.755 55.564 0.191 RESID 36 (F): CB 45.197 45.197 42.661 2.536 RESID 36 (F): H 8.261 8.261 7.939 0.322 RESID 37 (L): N 114.652 114.652 117.284 -2.632 RESID 37 (L): HA 4.489 4.489 5.034 -0.545 RESID 37 (L): C 174.033 174.033 174.804 -0.771 RESID 37 (L): CA 55.382 55.382 54.459 0.923 RESID 37 (L): CB 44.791 44.791 45.518 -0.727 RESID 37 (L): H 9.292 9.292 9.050 0.242 RESID 38 (V): N 121.009 121.009 123.554 -2.545 RESID 38 (V): HA 5.504 5.504 4.955 0.549 RESID 38 (V): C 173.581 173.581 175.754 -2.173 RESID 38 (V): CA 61.316 61.316 61.874 -0.558 RESID 38 (V): CB 33.302 33.302 32.533 0.769 RESID 38 (V): H 8.991 8.991 8.513 0.478 RESID 39 (R): N 124.863 124.863 128.645 -3.782 RESID 39 (R): HA 5.444 5.444 5.120 0.324 RESID 39 (R): C 175.772 175.772 174.893 0.879 RESID 39 (R): CA 52.558 52.558 53.762 -1.204 RESID 39 (R): CB 34.980 34.980 32.786 2.194 RESID 39 (R): H 9.569 9.569 8.555 1.014 RESID 40 (D): N 122.330 122.330 119.579 2.751 RESID 40 (D): HA 4.785 4.785 5.076 -0.291 RESID 40 (D): C 176.332 176.332 175.779 0.553 RESID 40 (D): CA 55.334 55.334 53.977 1.357 RESID 40 (D): CB 40.650 40.650 42.180 -1.530 RESID 40 (D): H 8.413 8.413 8.635 -0.222 RESID 41 (S): N 114.363 114.363 118.064 -3.701 RESID 41 (S): HA 4.506 4.506 4.404 0.102 RESID 41 (S): CA 57.525 57.525 58.411 -0.886 RESID 41 (S): CB 63.706 63.706 63.250 0.456 RESID 41 (S): H 7.791 7.791 8.258 -0.467 RESID 42 (S): N 126.932 126.932 123.356 3.576 RESID 42 (S): HA 4.410 4.410 4.416 -0.006 RESID 42 (S): CA 60.362 60.362 60.030 0.332 RESID 42 (S): CB 63.707 63.707 63.376 0.331 RESID 42 (S): H 10.519 10.519 8.482 2.037 RESID 43 (T): HA 4.097 4.097 4.470 -0.373 RESID 43 (T): CA 64.722 64.722 62.022 2.700 RESID 43 (T): CB 69.439 69.439 69.880 -0.441 RESID 44 (C): HA 5.100 5.100 4.911 0.189 RESID 44 (C): CA 51.779 51.779 55.450 -3.671 RESID 44 (C): CB 41.314 41.314 29.866 11.448 RESID 45 (P): HA 4.278 4.278 4.289 -0.011 RESID 45 (P): C 178.127 178.127 177.474 0.653 RESID 45 (P): CA 64.151 64.151 64.457 -0.306 RESID 45 (P): CB 31.596 31.596 31.122 0.474 RESID 46 (G): N 114.947 114.947 114.229 0.718 RESID 46 (G): C 174.701 174.701 174.065 0.636 RESID 46 (G): CA 45.225 45.225 44.824 0.401 RESID 46 (G): H 8.812 8.812 8.705 0.107 RESID 47 (D): N 120.862 120.862 121.225 -0.363 RESID 47 (D): HA 5.235 5.235 4.637 0.598 RESID 47 (D): C 176.480 176.480 175.263 1.217 RESID 47 (D): CA 53.591 53.591 55.039 -1.448 RESID 47 (D): CB 41.707 41.707 42.102 -0.396 RESID 47 (D): H 7.997 7.997 7.493 0.504 RESID 48 (Y): N 118.473 118.473 115.947 2.526 RESID 48 (Y): HA 5.431 5.431 5.118 0.313 RESID 48 (Y): C 173.783 173.783 175.605 -1.822 RESID 48 (Y): CA 56.891 56.891 56.677 0.214 RESID 48 (Y): CB 43.274 43.274 42.541 0.733 RESID 48 (Y): H 8.892 8.892 9.017 -0.125 RESID 49 (V): N 119.105 119.105 119.480 -0.375 RESID 49 (V): HA 4.800 4.800 4.676 0.124 RESID 49 (V): C 174.397 174.397 174.665 -0.268 RESID 49 (V): CA 61.439 61.439 61.867 -0.428 RESID 49 (V): CB 35.388 35.388 34.078 1.310 RESID 49 (V): H 9.661 9.661 8.728 0.933 RESID 50 (L): N 129.599 129.599 131.164 -1.565 RESID 50 (L): HA 5.033 5.033 4.942 0.091 RESID 50 (L): C 175.001 175.001 175.467 -0.466 RESID 50 (L): CA 53.352 53.352 53.794 -0.442 RESID 50 (L): CB 44.062 44.062 41.883 2.179 RESID 50 (L): H 9.405 9.405 9.295 0.110 RESID 51 (S): N 126.895 126.895 124.689 2.206 RESID 51 (S): HA 5.731 5.731 4.992 0.740 RESID 51 (S): C 173.094 173.094 173.679 -0.585 RESID 51 (S): CA 58.834 58.834 57.547 1.287 RESID 51 (S): CB 64.977 64.977 63.662 1.315 RESID 51 (S): H 9.094 9.094 9.227 -0.133 RESID 52 (V): N 121.777 121.777 127.283 -5.506 RESID 52 (V): HA 5.066 5.066 4.659 0.407 RESID 52 (V): C 174.573 174.573 175.086 -0.513 RESID 52 (V): CA 59.535 59.535 61.047 -1.512 RESID 52 (V): CB 36.834 36.834 35.099 1.734 RESID 52 (V): H 8.816 8.816 8.952 -0.136 RESID 53 (S): N 120.489 120.489 121.890 -1.401 RESID 53 (S): HA 4.811 4.811 5.268 -0.457 RESID 53 (S): C 174.065 174.065 173.542 0.523 RESID 53 (S): CA 57.496 57.496 57.713 -0.217 RESID 53 (S): CB 62.623 62.623 63.544 -0.921 RESID 53 (S): H 8.780 8.780 9.099 -0.319 RESID 54 (E): N 132.020 132.020 126.990 5.030 RESID 54 (E): HA 4.250 4.250 4.060 0.190 RESID 54 (E): C 175.387 175.387 174.551 0.836 RESID 54 (E): CA 56.999 56.999 56.006 0.993 RESID 54 (E): CB 32.556 32.556 32.585 -0.029 RESID 54 (E): H 8.472 8.472 8.068 0.404 RESID 55 (N): N 126.517 126.517 119.937 6.580 RESID 55 (N): HA 4.220 4.220 4.267 -0.047 RESID 55 (N): C 174.546 174.546 175.240 -0.694 RESID 55 (N): CA 54.770 54.770 54.366 0.404 RESID 55 (N): CB 37.314 37.314 37.209 0.105 RESID 55 (N): H 8.853 8.853 8.660 0.193 RESID 56 (S): N 112.009 112.009 111.045 0.964 RESID 56 (S): HA 4.334 4.334 4.112 0.222 RESID 56 (S): C 173.354 173.354 173.561 -0.207 RESID 56 (S): CA 59.966 59.966 61.994 -2.028 RESID 56 (S): CB 62.242 62.242 62.899 -0.657 RESID 56 (S): H 10.418 10.418 9.404 1.014 RESID 57 (R): N 121.764 121.764 114.846 6.918 RESID 57 (R): HA 5.167 5.167 4.874 0.293 RESID 57 (R): C 174.983 174.983 174.752 0.231 RESID 57 (R): CA 54.550 54.550 56.583 -2.033 RESID 57 (R): CB 31.886 31.886 31.969 -0.083 RESID 57 (R): H 8.097 8.097 7.625 0.472 RESID 58 (V): N 121.866 121.866 119.567 2.299 RESID 58 (V): HA 4.768 4.768 5.085 -0.317 RESID 58 (V): C 175.388 175.388 174.590 0.798 RESID 58 (V): CA 61.818 61.818 60.600 1.218 RESID 58 (V): CB 34.135 34.135 33.702 0.433 RESID 58 (V): H 8.081 8.081 7.679 0.402 RESID 59 (S): N 124.445 124.445 122.628 1.817 RESID 59 (S): HA 4.462 4.462 4.645 -0.183 RESID 59 (S): C 172.185 172.185 173.563 -1.378 RESID 59 (S): CA 56.629 56.629 56.593 0.036 RESID 59 (S): CB 66.218 66.218 64.248 1.970 RESID 59 (S): H 9.082 9.082 9.049 0.033 RESID 60 (H): N 121.224 121.224 126.440 -5.216 RESID 60 (H): HA 4.885 4.885 4.803 0.082 RESID 60 (H): C 174.674 174.674 173.977 0.697 RESID 60 (H): CA 54.900 54.900 55.623 -0.723 RESID 60 (H): CB 32.331 32.331 29.866 2.465 RESID 60 (H): H 8.331 8.331 8.692 -0.361 RESID 61 (Y): N 124.780 124.780 124.490 0.290 RESID 61 (Y): HA 4.655 4.655 4.673 -0.018 RESID 61 (Y): CA 57.409 57.409 56.462 0.947 RESID 61 (Y): CB 39.785 39.785 40.024 -0.239 RESID 61 (Y): H 9.273 9.273 9.170 0.103 RESID 62 (I): HA 4.298 4.298 4.408 -0.110 RESID 62 (I): C 174.817 174.817 175.738 -0.921 RESID 62 (I): CA 61.908 61.908 59.900 2.008 RESID 62 (I): CB 38.321 38.321 37.773 0.548 RESID 63 (I): N 128.552 128.552 129.430 -0.878 RESID 63 (I): HA 4.788 4.788 4.529 0.259 RESID 63 (I): C 175.982 175.982 174.615 1.367 RESID 63 (I): CA 59.629 59.629 60.103 -0.474 RESID 63 (I): CB 39.747 39.747 38.402 1.345 RESID 63 (I): H 9.155 9.155 8.856 0.299 RESID 64 (N): N 123.240 123.240 127.798 -4.558 RESID 64 (N): HA 4.857 4.857 5.629 -0.772 RESID 64 (N): C 175.324 175.324 174.831 0.493 RESID 64 (N): CA 53.736 53.736 53.192 0.544 RESID 64 (N): CB 41.531 41.531 40.463 1.068 RESID 64 (N): H 9.379 9.379 8.804 0.575 RESID 65 (S): N 121.157 121.157 118.587 2.570 RESID 65 (S): HA 4.548 4.548 4.751 -0.203 RESID 65 (S): C 174.328 174.328 174.527 -0.199 RESID 65 (S): CA 58.306 58.306 57.865 0.441 RESID 65 (S): CB 62.878 62.878 62.808 0.070 RESID 65 (S): H 9.195 9.195 8.552 0.643 RESID 66 (L): N 127.417 127.417 128.555 -1.138 RESID 66 (L): HA 4.605 4.605 4.607 -0.002 RESID 66 (L): CA 52.888 52.888 53.093 -0.205 RESID 66 (L): CB 41.799 41.799 41.946 -0.147 RESID 66 (L): H 8.143 8.143 8.463 -0.320 RESID 68 (N): HA 4.386 4.386 4.665 -0.279 RESID 68 (N): C 174.487 174.487 174.892 -0.405 RESID 68 (N): CA 53.365 53.365 52.873 0.492 RESID 68 (N): CB 36.778 36.778 37.947 -1.169 RESID 69 (R): N 111.329 111.329 115.621 -4.292 RESID 69 (R): HA 3.876 3.876 3.834 0.042 RESID 69 (R): CA 57.393 57.393 57.238 0.155 RESID 69 (R): CB 26.665 26.665 28.097 -1.432 RESID 69 (R): H 8.191 8.191 7.632 0.559 RESID 70 (R): N 116.120 116.120 114.867 1.253 RESID 70 (R): HA 4.556 4.556 4.756 -0.200 RESID 70 (R): C 174.882 174.882 173.898 0.984 RESID 70 (R): CA 55.509 55.509 53.616 1.893 RESID 70 (R): CB 31.771 31.771 33.714 -1.943 RESID 70 (R): H 6.667 6.667 7.282 -0.615 RESID 71 (F): N 116.313 116.313 117.840 -1.527 RESID 71 (F): HA 5.540 5.540 5.659 -0.119 RESID 71 (F): C 174.391 174.391 175.236 -0.845 RESID 71 (F): CA 57.528 57.528 56.331 1.197 RESID 71 (F): CB 44.115 44.115 42.659 1.456 RESID 71 (F): H 8.700 8.700 8.341 0.359 RESID 72 (K): N 122.770 122.770 125.532 -2.762 RESID 72 (K): HA 5.483 5.483 4.933 0.550 RESID 72 (K): C 173.923 173.923 175.124 -1.201 RESID 72 (K): CA 54.855 54.855 55.180 -0.325 RESID 72 (K): CB 37.710 37.710 35.352 2.358 RESID 72 (K): H 9.138 9.138 8.775 0.363 RESID 73 (I): N 124.576 124.576 129.256 -4.680 RESID 73 (I): HA 4.955 4.955 5.188 -0.233 RESID 73 (I): C 175.728 175.728 175.870 -0.142 RESID 73 (I): CA 58.935 58.935 59.710 -0.775 RESID 73 (I): CB 40.965 40.965 39.599 1.366 RESID 73 (I): H 8.826 8.826 8.769 0.057 RESID 74 (G): N 118.718 118.718 118.987 -0.269 RESID 74 (G): C 174.436 174.436 175.012 -0.576 RESID 74 (G): CA 47.401 47.401 45.618 1.783 RESID 74 (G): H 9.317 9.317 8.814 0.503 RESID 75 (D): N 125.691 125.691 116.133 9.558 RESID 75 (D): HA 4.713 4.713 4.221 0.492 RESID 75 (D): C 175.841 175.841 175.014 0.827 RESID 75 (D): CA 53.815 53.815 56.499 -2.684 RESID 75 (D): CB 41.288 41.288 40.306 0.982 RESID 75 (D): H 8.665 8.665 8.859 -0.194 RESID 76 (Q): N 120.368 120.368 120.774 -0.406 RESID 76 (Q): C 173.630 173.630 174.736 -1.106 RESID 76 (Q): CA 54.254 54.254 54.667 -0.413 RESID 76 (Q): CB 31.248 31.248 28.723 2.526 RESID 76 (Q): H 8.289 8.289 7.733 0.556 RESID 77 (E): N 120.435 120.435 121.776 -1.341 RESID 77 (E): C 175.484 175.484 174.745 0.739 RESID 77 (E): CA 54.203 54.203 54.840 -0.637 RESID 77 (E): CB 33.141 33.141 31.217 1.924 RESID 77 (E): H 7.732 7.732 8.157 -0.425 RESID 78 (F): N 117.911 117.911 122.088 -4.177 RESID 78 (F): HA 4.659 4.659 4.724 -0.065 RESID 78 (F): C 175.673 175.673 176.410 -0.737 RESID 78 (F): CA 57.160 57.160 56.550 0.610 RESID 78 (F): CB 45.405 45.405 41.261 4.144 RESID 78 (F): H 9.235 9.235 8.292 0.943 RESID 79 (D): N 119.296 119.296 119.082 0.214 RESID 79 (D): HA 4.462 4.462 4.354 0.108 RESID 79 (D): C 174.482 174.482 175.541 -1.059 RESID 79 (D): CA 56.629 56.629 57.182 -0.553 RESID 79 (D): CB 41.697 41.697 40.698 0.999 RESID 79 (D): H 9.187 9.187 8.783 0.404 RESID 80 (H): N 107.631 107.631 109.613 -1.982 RESID 80 (H): HA 5.022 5.022 4.954 0.068 RESID 80 (H): C 174.626 174.626 174.689 -0.063 RESID 80 (H): CA 54.223 54.223 55.342 -1.119 RESID 80 (H): CB 32.205 32.205 30.935 1.270 RESID 80 (H): H 7.200 7.200 7.065 0.135 RESID 81 (L): N 120.710 120.710 120.865 -0.155 RESID 81 (L): HA 3.804 3.804 4.151 -0.347 RESID 81 (L): CA 58.709 58.709 60.296 -1.587 RESID 81 (L): CB 39.646 39.646 39.999 -0.353 RESID 81 (L): H 8.886 8.886 9.115 -0.229 RESID 82 (P): HA 4.020 4.020 4.227 -0.207 RESID 82 (P): C 175.619 175.619 177.670 -2.051 RESID 82 (P): CA 67.025 67.025 65.350 1.675 RESID 82 (P): CB 30.962 30.962 31.022 -0.060 RESID 83 (A): N 124.281 124.281 120.865 3.416 RESID 83 (A): HA 4.019 4.019 4.192 -0.173 RESID 83 (A): C 179.709 179.709 178.645 1.064 RESID 83 (A): CA 54.985 54.985 54.519 0.466 RESID 83 (A): CB 18.425 18.425 19.058 -0.634 RESID 83 (A): H 8.527 8.527 7.767 0.760 RESID 84 (L): N 122.960 122.960 117.536 5.424 RESID 84 (L): HA 1.917 1.917 3.092 -1.175 RESID 84 (L): C 177.652 177.652 178.316 -0.664 RESID 84 (L): CA 58.261 58.261 57.329 0.932 RESID 84 (L): CB 42.544 42.544 41.022 1.522 RESID 84 (L): H 6.982 6.982 7.511 -0.529 RESID 85 (L): N 117.940 117.940 118.116 -0.176 RESID 85 (L): HA 3.463 3.463 3.866 -0.403 RESID 85 (L): C 178.809 178.809 178.124 0.685 RESID 85 (L): CA 57.522 57.522 57.004 0.518 RESID 85 (L): CB 41.242 41.242 41.227 0.015 RESID 85 (L): H 7.773 7.773 7.530 0.243 RESID 86 (E): N 115.762 115.762 117.874 -2.112 RESID 86 (E): HA 3.540 3.540 4.045 -0.505 RESID 86 (E): C 180.228 180.228 178.686 1.542 RESID 86 (E): CA 58.943 58.943 58.336 0.608 RESID 86 (E): CB 29.561 29.561 29.616 -0.056 RESID 86 (E): H 8.300 8.300 7.329 0.971 RESID 87 (F): N 121.135 121.135 121.087 0.048 RESID 87 (F): HA 4.122 4.122 4.257 -0.135 RESID 87 (F): C 179.497 179.497 176.831 2.666 RESID 87 (F): CA 62.090 62.090 59.645 2.445 RESID 87 (F): CB 40.103 40.103 38.942 1.161 RESID 87 (F): H 7.717 7.717 7.442 0.275 RESID 88 (Y): N 116.579 116.579 117.884 -1.305 RESID 88 (Y): HA 4.933 4.933 4.248 0.685 RESID 88 (Y): C 174.799 174.799 176.591 -1.792 RESID 88 (Y): CA 61.333 61.333 58.778 2.555 RESID 88 (Y): CB 36.539 36.539 37.112 -0.573 RESID 88 (Y): H 7.478 7.478 7.787 -0.309 RESID 89 (K): N 117.737 117.737 118.627 -0.890 RESID 89 (K): HA 4.466 4.466 4.082 0.384 RESID 89 (K): C 178.417 178.417 176.608 1.809 RESID 89 (K): CA 59.486 59.486 58.813 0.673 RESID 89 (K): CB 34.523 34.523 32.903 1.620 RESID 89 (K): H 7.505 7.505 7.553 -0.048 RESID 90 (I): N 110.972 110.972 112.031 -1.059 RESID 90 (I): HA 4.181 4.181 4.177 0.004 RESID 90 (I): C 174.571 174.571 176.069 -1.498 RESID 90 (I): CA 60.516 60.516 61.191 -0.675 RESID 90 (I): CB 39.979 39.979 38.187 1.792 RESID 90 (I): H 6.710 6.710 7.223 -0.513 RESID 91 (H): N 119.479 119.479 119.687 -0.208 RESID 91 (H): HA 4.357 4.357 4.424 -0.067 RESID 91 (H): C 172.751 172.751 174.707 -1.956 RESID 91 (H): CA 55.066 55.066 56.602 -1.536 RESID 91 (H): CB 29.756 29.756 31.780 -2.024 RESID 91 (H): H 7.460 7.460 7.534 -0.074 RESID 92 (Y): N 117.642 117.642 113.946 3.696 RESID 92 (Y): HA 4.131 4.131 4.254 -0.123 RESID 92 (Y): C 177.348 177.348 175.312 2.036 RESID 92 (Y): CA 58.627 58.627 59.620 -0.993 RESID 92 (Y): CB 39.481 39.481 37.504 1.977 RESID 92 (Y): H 8.067 8.067 7.448 0.619 RESID 93 (L): N 123.560 123.560 114.340 9.220 RESID 93 (L): HA 4.104 4.104 5.134 -1.030 RESID 93 (L): C 175.610 175.610 176.188 -0.578 RESID 93 (L): CA 56.381 56.381 54.141 2.240 RESID 93 (L): CB 38.896 38.896 42.562 -3.666 RESID 93 (L): H 7.907 7.907 8.246 -0.339 RESID 94 (D): N 118.194 118.194 120.137 -1.943 RESID 94 (D): HA 4.940 4.940 4.782 0.158 RESID 94 (D): C 176.123 176.123 175.460 0.663 RESID 94 (D): CA 56.235 56.235 53.845 2.390 RESID 94 (D): CB 42.078 42.078 41.560 0.518 RESID 94 (D): H 8.640 8.640 7.782 0.858 RESID 95 (T): N 105.073 105.073 115.060 -9.987 RESID 95 (T): HA 4.318 4.318 4.282 0.036 RESID 95 (T): C 174.685 174.685 174.196 0.489 RESID 95 (T): CA 60.756 60.756 63.311 -2.555 RESID 95 (T): CB 71.058 71.058 68.885 2.173 RESID 95 (T): H 8.576 8.576 8.216 0.360 RESID 96 (T): N 116.817 116.817 113.426 3.391 RESID 96 (T): HA 5.129 5.129 4.742 0.387 RESID 96 (T): C 172.464 172.464 172.746 -0.282 RESID 96 (T): CA 60.762 60.762 59.826 0.936 RESID 96 (T): CB 71.425 71.425 70.074 1.351 RESID 96 (T): H 8.205 8.205 7.433 0.772 RESID 97 (T): N 114.324 114.324 113.394 0.930 RESID 97 (T): HA 5.128 5.128 4.377 0.751 RESID 97 (T): C 175.480 175.480 174.162 1.318 RESID 97 (T): CA 60.233 60.233 59.922 0.311 RESID 97 (T): CB 70.415 70.415 70.340 0.075 RESID 97 (T): H 7.128 7.128 8.144 -1.016 RESID 98 (L): N 116.674 116.674 122.247 -5.573 RESID 98 (L): HA 4.075 4.075 4.184 -0.109 RESID 98 (L): C 177.892 177.892 176.881 1.011 RESID 98 (L): CA 59.597 59.597 54.798 4.799 RESID 98 (L): CB 41.172 41.172 40.042 1.130 RESID 98 (L): H 8.743 8.743 7.864 0.879 RESID 99 (I): N 122.988 122.988 122.660 0.328 RESID 99 (I): HA 4.415 4.415 4.162 0.253 RESID 99 (I): C 175.055 175.055 176.559 -1.504 RESID 99 (I): CA 62.183 62.183 62.366 -0.183 RESID 99 (I): CB 40.252 40.252 38.449 1.803 RESID 99 (I): H 8.998 8.998 8.127 0.871 RESID 100 (E): N 114.067 114.067 114.273 -0.206 RESID 100 (E): CA 52.910 52.910 53.774 -0.864 RESID 100 (E): CB 31.155 31.155 30.700 0.456 RESID 100 (E): H 7.332 7.332 7.955 -0.623 RESID 101 (P): HA 4.952 4.952 3.715 1.237 RESID 101 (P): C 175.976 175.976 176.423 -0.447 RESID 101 (P): CA 53.312 53.312 61.958 -8.646 RESID 101 (P): CB 31.598 31.598 31.846 -0.248 RESID 102 (A): N 125.968 125.968 126.127 -0.159 RESID 102 (A): HA 4.516 4.516 4.300 0.216 RESID 102 (A): CA 49.852 49.852 50.165 -0.313 RESID 102 (A): CB 17.766 17.766 18.278 -0.512 RESID 102 (A): H 8.232 8.232 7.956 0.276 RESID 103 (P): HA 4.283 4.283 4.357 -0.074 RESID 103 (P): CA 62.435 62.435 62.950 -0.515 RESID 103 (P): CB 32.145 32.145 32.545 -0.400 RESID 104 (R): HA 4.004 4.004 3.957 0.047 RESID 104 (R): CA 56.660 56.660 56.789 -0.129 RESID 106 (P): C 174.587 174.587 176.457 -1.870 RESID 106 (P): CA 57.867 57.867 62.565 -4.698 RESID 106 (P): CB 31.942 31.942 32.659 -0.717 RESID 107 (S): N 121.280 121.280 118.332 2.948 RESID 107 (S): CA 61.772 61.772 55.633 6.139 RESID 107 (S): CB 63.234 63.234 63.799 -0.565 RESID 107 (S): H 8.132 8.132 8.380 -0.248 RESID 109 (P): C 177.129 177.129 175.620 1.509 RESID 109 (P): CA 62.638 62.638 61.922 0.716 RESID 109 (P): CB 30.970 30.970 32.942 -1.972 RESID 110 (M): N 120.772 120.772 118.778 1.994 RESID 110 (M): C 176.892 176.892 176.980 -0.088 RESID 110 (M): CA 55.310 55.310 55.341 -0.031 RESID 110 (M): CB 32.202 32.202 32.307 -0.105 RESID 110 (M): H 8.430 8.430 8.395 0.035 RESID 111 (G): N 110.158 110.158 111.530 -1.372 RESID 111 (G): C 177.430 177.430 174.344 3.086 RESID 111 (G): CA 44.951 44.951 44.654 0.297 RESID 111 (G): H 8.384 8.384 8.519 -0.135 RESID 112 (S): N 116.762 116.762 117.815 -1.053 RESID 112 (S): CA 55.948 55.948 58.265 -2.317 RESID 112 (S): CB 62.745 62.745 62.507 0.238 RESID 112 (S): H 8.161 8.161 8.193 -0.032 RESID 113 (V): C 176.083 176.083 175.706 0.377 RESID 114 (S): N 119.151 119.151 123.100 -3.949 RESID 114 (S): C 173.638 173.638 172.359 1.279 RESID 114 (S): CA 58.005 58.005 57.536 0.469 RESID 114 (S): CB 63.169 63.169 65.311 -2.142 RESID 114 (S): H 8.319 8.319 8.451 -0.132 RESID 115 (A): N 126.914 126.914 127.512 -0.598 RESID 115 (A): CA 51.561 51.561 50.010 1.552 RESID 115 (A): CB 17.714 17.714 19.582 -1.868 RESID 115 (A): H 8.197 8.197 8.208 -0.011 RESID 119 (P): C 177.065 177.065 176.884 0.181 RESID 120 (T): N 113.976 113.976 112.095 1.881 RESID 120 (T): C 174.461 174.461 172.644 1.817 RESID 120 (T): CA 61.215 61.215 61.430 -0.215 RESID 120 (T): CB 69.508 69.508 70.913 -1.405 RESID 120 (T): H 8.138 8.138 7.672 0.466 RESID 121 (A): N 125.859 125.859 127.535 -1.676 RESID 121 (A): CA 52.281 52.281 51.420 0.861 RESID 121 (A): CB 18.623 18.623 21.392 -2.769 RESID 121 (A): H 8.272 8.272 8.367 -0.095 RESID 122 (E): C 176.316 176.316 176.367 -0.051 RESID 123 (D): N 120.448 120.448 118.559 1.889 RESID 123 (D): C 175.906 175.906 176.190 -0.284 RESID 123 (D): CA 54.167 54.167 54.055 0.112 RESID 123 (D): CB 40.695 40.695 41.365 -0.670 RESID 123 (D): H 8.181 8.181 8.160 0.021 RESID 124 (N): N 118.207 118.207 117.887 0.320 RESID 124 (N): C 174.851 174.851 174.544 0.307 RESID 124 (N): CA 52.771 52.771 53.465 -0.694 RESID 124 (N): CB 38.304 38.304 39.835 -1.531 RESID 124 (N): H 8.307 8.307 8.540 -0.233 RESID 125 (L): N 121.311 121.311 120.593 0.718 RESID 125 (L): C 175.750 175.750 175.170 0.580 RESID 125 (L): CA 54.428 54.428 55.345 -0.917 RESID 125 (L): CB 41.350 41.350 40.419 0.931 RESID 125 (L): H 7.747 7.747 8.102 -0.355 RESID 126 (E): N 122.485 122.485 120.753 1.732 RESID 126 (E): C 174.008 174.008 173.946 0.062 RESID 126 (E): CA 54.855 54.855 56.513 -1.658 RESID 126 (E): CB 30.472 30.472 31.344 -0.872 RESID 126 (E): H 8.453 8.453 8.239 0.214 RESID 127 (Y): N 122.713 122.713 120.072 2.641 RESID 127 (Y): C 176.859 176.859 174.783 2.076 RESID 127 (Y): CA 56.528 56.528 57.258 -0.730 RESID 127 (Y): CB 40.982 40.982 39.584 1.398 RESID 127 (Y): H 8.469 8.469 8.314 0.155 RESID 128 (V): N 112.432 112.432 125.390 -12.958 RESID 128 (V): C 173.150 173.150 174.140 -0.990 RESID 128 (V): CA 57.940 57.940 60.689 -2.749 RESID 128 (V): CB 34.935 34.935 34.778 0.157 RESID 128 (V): H 9.078 9.078 9.206 -0.128 RESID 129 (R): N 120.373 120.373 125.503 -5.130 RESID 129 (R): C 176.539 176.539 175.740 0.799 RESID 129 (R): CA 52.534 52.534 53.553 -1.019 RESID 129 (R): CB 32.942 32.942 32.878 0.064 RESID 129 (R): H 9.010 9.010 8.030 0.980 RESID 130 (T): N 116.637 116.637 112.420 4.217 RESID 130 (T): CA 60.618 60.618 60.698 -0.080 RESID 130 (T): CB 69.170 69.170 70.293 -1.123 RESID 130 (T): H 9.045 9.045 8.393 0.652 RESID 131 (L): N 122.910 122.910 123.400 -0.490 RESID 131 (L): C 175.269 175.269 177.357 -2.088 RESID 131 (L): CA 55.122 55.122 55.562 -0.440 RESID 131 (L): CB 43.108 43.108 42.505 0.603 RESID 131 (L): H 9.224 9.224 8.635 0.589 RESID 132 (Y): N 112.885 112.885 119.472 -6.587 RESID 132 (Y): C 173.818 173.818 175.550 -1.732 RESID 132 (Y): CA 54.230 54.230 59.533 -5.303 RESID 132 (Y): CB 42.672 42.672 39.922 2.750 RESID 132 (Y): H 7.284 7.284 7.714 -0.430 RESID 133 (D): N 118.003 118.003 119.371 -1.368 RESID 133 (D): C 175.779 175.779 173.814 1.965 RESID 133 (D): CA 54.351 54.351 55.410 -1.059 RESID 133 (D): CB 41.241 41.241 40.399 0.842 RESID 133 (D): H 8.399 8.399 8.605 -0.206 RESID 134 (F): N 121.081 121.081 123.263 -2.182 RESID 134 (F): CA 52.552 52.552 54.328 -1.776 RESID 134 (F): CB 41.217 41.217 41.770 -0.553 RESID 134 (F): H 8.797 8.797 7.167 1.630 RESID 136 (G): C 171.616 171.616 174.895 -3.279 RESID 137 (N): N 119.394 119.394 115.172 4.222 RESID 137 (N): C 174.500 174.500 173.936 0.564 RESID 137 (N): CA 44.670 44.670 54.001 -9.331 RESID 137 (N): H 9.477 9.477 8.433 1.044 RESID 138 (D): N 120.608 120.608 118.864 1.744 RESID 138 (D): C 176.987 176.987 175.440 1.547 RESID 138 (D): CA 52.992 52.992 52.810 0.182 RESID 138 (D): H 8.216 8.216 8.191 0.025 RESID 139 (A): N 124.371 124.371 121.534 2.837 RESID 139 (A): C 178.472 178.472 178.240 0.232 RESID 139 (A): CA 54.513 54.513 53.553 0.960 RESID 139 (A): CB 18.045 18.045 19.358 -1.313 RESID 139 (A): H 8.565 8.565 8.625 -0.060 RESID 140 (E): N 115.022 115.022 116.565 -1.543 RESID 140 (E): C 177.027 177.027 174.993 2.034 RESID 140 (E): CA 56.181 56.181 56.522 -0.341 RESID 140 (E): CB 28.619 28.619 31.219 -2.600 RESID 140 (E): H 8.616 8.616 8.134 0.482 RESID 141 (D): N 121.913 121.913 119.561 2.352 RESID 141 (D): C 175.923 175.923 174.819 1.104 RESID 141 (D): CA 54.736 54.736 53.775 0.961 RESID 141 (D): CB 41.305 41.305 43.022 -1.717 RESID 141 (D): H 7.636 7.636 7.871 -0.235 RESID 142 (L): N 127.651 127.651 125.962 1.689 RESID 142 (L): CA 50.955 50.955 52.755 -1.800 RESID 142 (L): CB 42.343 42.343 44.068 -1.725 RESID 142 (L): H 9.479 9.479 8.392 1.087 RESID 143 (P): C 177.924 177.924 175.911 2.013 RESID 144 (F): N 114.483 114.483 121.546 -7.063 RESID 144 (F): C 175.055 175.055 175.071 -0.016 RESID 144 (F): CA 55.543 55.543 55.967 -0.424 RESID 144 (F): CB 40.581 40.581 40.905 -0.324 RESID 144 (F): H 8.637 8.637 7.282 1.355 RESID 145 (K): N 121.342 121.342 117.611 3.731 RESID 145 (K): C 176.925 176.925 177.766 -0.841 RESID 145 (K): CA 53.043 53.043 53.916 -0.873 RESID 145 (K): CB 33.804 33.804 36.371 -2.567 RESID 145 (K): H 9.418 9.418 8.593 0.825 RESID 146 (K): N 123.378 123.378 120.253 3.125 RESID 146 (K): CA 57.883 57.883 56.714 1.169 RESID 146 (K): CB 32.008 32.008 31.549 0.459 RESID 146 (K): H 9.002 9.002 8.790 0.212 RESID 147 (G): C 174.315 174.315 173.070 1.245 RESID 148 (E): N 121.392 121.392 120.467 0.925 RESID 148 (E): C 174.998 174.998 175.268 -0.270 RESID 148 (E): CA 56.867 56.867 55.062 1.805 RESID 148 (E): CB 31.649 31.649 31.645 0.004 RESID 148 (E): H 7.937 7.937 7.639 0.298 RESID 149 (I): N 120.124 120.124 122.669 -2.545 RESID 149 (I): C 176.647 176.647 175.038 1.609 RESID 149 (I): CA 58.621 58.621 60.526 -1.905 RESID 149 (I): CB 36.952 36.952 37.983 -1.031 RESID 149 (I): H 8.346 8.346 8.647 -0.301 RESID 150 (L): N 126.950 126.950 125.516 1.434 RESID 150 (L): CA 51.967 51.967 52.827 -0.860 RESID 150 (L): CB 44.182 44.182 45.612 -1.430 RESID 150 (L): H 8.988 8.988 9.162 -0.174 RESID 151 (V): C 175.670 175.670 175.766 -0.096 RESID 152 (I): N 124.997 124.997 129.191 -4.194 RESID 152 (I): CA 58.331 58.331 60.725 -2.394 RESID 152 (I): CB 34.093 34.093 35.093 -1.000 RESID 152 (I): H 8.673 8.673 8.180 0.493 RESID 153 (I): N 124.710 124.710 127.997 -3.287 RESID 153 (I): C 176.264 176.264 175.239 1.025 RESID 154 (E): N 117.398 117.398 118.605 -1.207 RESID 154 (E): C 173.959 173.959 174.242 -0.283 RESID 154 (E): CA 55.289 55.289 55.384 -0.095 RESID 154 (E): CB 32.842 32.842 32.401 0.441 RESID 154 (E): H 7.818 7.818 8.155 -0.337 RESID 155 (K): N 121.130 121.130 123.819 -2.689 RESID 155 (K): CA 53.022 53.022 52.891 0.132 RESID 155 (K): CB 32.663 32.663 33.055 -0.392 RESID 155 (K): H 8.654 8.654 9.459 -0.805 RESID 157 (E): C 175.190 175.190 176.184 -0.994 RESID 157 (E): CA 53.785 53.785 54.215 -0.430 RESID 157 (E): CB 32.685 32.685 31.705 0.980 RESID 158 (E): N 117.425 117.425 119.313 -1.888 RESID 158 (E): C 178.600 178.600 176.407 2.193 RESID 158 (E): CA 59.044 59.044 57.118 1.926 RESID 158 (E): CB 29.706 29.706 29.992 -0.286 RESID 158 (E): H 8.678 8.678 8.869 -0.191 RESID 159 (Q): N 110.925 110.925 115.700 -4.775 RESID 159 (Q): C 175.539 175.539 175.047 0.492 RESID 159 (Q): CA 54.942 54.942 56.593 -1.651 RESID 159 (Q): CB 28.572 28.572 29.898 -1.326 RESID 159 (Q): H 8.483 8.483 8.230 0.253 RESID 160 (W): N 120.171 120.171 119.759 0.412 RESID 160 (W): C 173.444 173.444 174.787 -1.343 RESID 160 (W): CA 56.175 56.175 56.601 -0.426 RESID 160 (W): CB 31.796 31.796 32.831 -1.035 RESID 160 (W): H 6.826 6.826 7.802 -0.976 RESID 161 (W): N 120.687 120.687 121.025 -0.338 RESID 161 (W): C 174.736 174.736 175.600 -0.864 RESID 161 (W): CA 51.889 51.889 54.931 -3.042 RESID 161 (W): CB 32.772 32.772 31.976 0.796 RESID 161 (W): H 8.462 8.462 9.488 -1.026 RESID 162 (S): N 115.691 115.691 119.706 -4.015 RESID 162 (S): C 174.320 174.320 173.418 0.902 RESID 162 (S): CA 57.011 57.011 58.351 -1.340 RESID 162 (S): CB 63.948 63.948 63.657 0.291 RESID 162 (S): H 8.830 8.830 9.253 -0.423 RESID 163 (A): N 130.630 130.630 128.443 2.187 RESID 163 (A): CA 50.029 50.029 49.910 0.119 RESID 163 (A): CB 25.500 25.500 22.655 2.845 RESID 163 (A): H 9.585 9.585 9.218 0.367 RESID 164 (R): N 117.526 117.526 120.295 -2.769 RESID 164 (R): C 176.719 176.719 176.755 -0.036 RESID 164 (R): CA 52.975 52.975 54.286 -1.312 RESID 164 (R): CB 34.260 34.260 30.556 3.704 RESID 164 (R): H 9.097 9.097 8.939 0.158 RESID 165 (N): N 123.935 123.935 122.825 1.110 RESID 165 (N): C 178.484 178.484 175.945 2.539 RESID 165 (N): CA 50.332 50.332 54.196 -3.864 RESID 165 (N): CB 39.487 39.487 39.746 -0.259 RESID 165 (N): H 8.756 8.756 8.922 -0.166 RESID 166 (K): N 118.464 118.464 119.819 -1.355 RESID 166 (K): C 176.967 176.967 177.880 -0.913 RESID 166 (K): CA 58.430 58.430 58.360 0.070 RESID 166 (K): CB 30.918 30.918 32.434 -1.516 RESID 166 (K): H 8.915 8.915 9.192 -0.277 RESID 167 (D): N 118.138 118.138 116.851 1.287 RESID 167 (D): C 176.464 176.464 176.825 -0.361 RESID 167 (D): CA 54.212 54.212 55.173 -0.961 RESID 167 (D): CB 41.178 41.178 41.137 0.041 RESID 167 (D): H 7.508 7.508 8.316 -0.808 RESID 168 (G): N 107.901 107.901 107.348 0.553 RESID 168 (G): C 173.613 173.613 173.411 0.202 RESID 168 (G): CA 44.783 44.783 45.077 -0.294 RESID 168 (G): H 8.173 8.173 8.084 0.089 RESID 169 (R): N 124.324 124.324 119.484 4.840 RESID 169 (R): CA 56.106 56.106 55.281 0.826 RESID 169 (R): CB 29.648 29.648 32.029 -2.381 RESID 169 (R): H 7.998 7.998 8.041 -0.043 RESID 170 (V): C 177.590 177.590 175.094 2.496 RESID 171 (G): N 112.582 112.582 113.846 -1.264 RESID 171 (G): C 170.991 170.991 172.186 -1.195 RESID 171 (G): CA 45.361 45.361 44.637 0.724 RESID 171 (G): H 9.013 9.013 8.610 0.403 RESID 172 (M): N 117.368 117.368 120.403 -3.035 RESID 172 (M): C 177.921 177.921 176.570 1.351 RESID 172 (M): CA 53.536 53.536 54.711 -1.175 RESID 172 (M): CB 30.838 30.838 33.155 -2.317 RESID 172 (M): H 8.885 8.885 8.534 0.351 RESID 173 (I): N 113.130 113.130 117.990 -4.860 RESID 173 (I): CA 56.284 56.284 57.996 -1.712 RESID 173 (I): CB 40.870 40.870 40.756 0.114 RESID 173 (I): H 9.704 9.704 9.377 0.327 RESID 174 (P): C 176.714 176.714 177.473 -0.759 RESID 174 (P): CA 66.290 66.290 61.376 4.914 RESID 174 (P): CB 28.993 28.993 30.501 -1.508 RESID 175 (V): N 128.066 128.066 125.051 3.015 RESID 175 (V): CA 59.356 59.356 67.389 -8.033 RESID 175 (V): H 7.327 7.327 8.170 -0.843 RESID 176 (P): C 176.351 176.351 176.829 -0.478 RESID 177 (Y): N 115.756 115.756 114.832 0.924 RESID 177 (Y): C 175.011 175.011 175.545 -0.534 RESID 177 (Y): CA 56.756 56.756 56.843 -0.087 RESID 177 (Y): CB 37.507 37.507 38.806 -1.299 RESID 177 (Y): H 7.784 7.784 7.542 0.242 RESID 178 (V): N 111.428 111.428 115.857 -4.429 RESID 178 (V): C 173.417 173.417 175.830 -2.413 RESID 178 (V): CA 58.307 58.307 59.386 -1.079 RESID 178 (V): CB 34.602 34.602 34.162 0.440 RESID 178 (V): H 7.801 7.801 7.496 0.305 RESID 179 (E): N 118.581 118.581 120.348 -1.767 RESID 179 (E): C 175.225 175.225 175.408 -0.183 RESID 179 (E): CA 53.114 53.114 56.370 -3.256 RESID 179 (E): CB 32.712 32.712 30.403 2.309 RESID 179 (E): H 8.819 8.819 8.466 0.353 RESID 180 (K): N 124.167 124.167 120.815 3.352 RESID 180 (K): C 176.303 176.303 176.852 -0.549 RESID 180 (K): CA 57.318 57.318 55.989 1.329 RESID 180 (K): CB 31.675 31.675 32.386 -0.711 RESID 180 (K): H 8.775 8.775 8.084 0.691 RESID 181 (L): N 125.157 125.157 125.170 -0.013 RESID 181 (L): C 176.462 176.462 178.631 -2.169 RESID 181 (L): CA 54.470 54.470 55.366 -0.896 RESID 181 (L): CB 41.625 41.625 42.945 -1.320 RESID 181 (L): H 8.084 8.084 8.146 -0.062 RESID 182 (V): N 123.167 123.167 121.928 1.239 RESID 182 (V): C 175.983 175.983 175.370 0.613 RESID 182 (V): CA 61.613 61.613 64.255 -2.642 RESID 182 (V): CB 32.085 32.085 31.801 0.284 RESID 182 (V): H 8.345 8.345 8.651 -0.306 RESID 183 (R): N 125.775 125.775 120.145 5.630 RESID 183 (R): CA 57.801 57.801 55.921 1.880 RESID 183 (R): CB 30.091 30.091 29.951 0.140 RESID 183 (R): H 8.530 8.530 8.106 0.424 RESID 184 (S): C 173.239 173.239 173.746 -0.507 RESID 185 (S): N 116.511 116.511 118.435 -1.924 RESID 185 (S): CA 58.428 58.428 57.530 0.898 RESID 185 (S): CB 69.737 69.737 62.958 6.779 RESID 185 (S): H 7.944 7.944 7.849 0.095 RESID 190 (H): C 176.953 176.953 175.273 1.680 RESID 190 (H): CA 54.229 54.229 55.977 -1.748 RESID 190 (H): CB 35.112 35.112 31.929 3.183 RESID 191 (G): N 109.491 109.491 110.200 -0.709 RESID 191 (G): C 172.295 172.295 173.105 -0.810 RESID 191 (G): CA 45.227 45.227 44.887 0.340 RESID 191 (G): H 8.719 8.719 8.723 -0.004 RESID 192 (N): N 118.700 118.700 118.369 0.331 RESID 192 (N): HA 4.312 4.312 4.981 -0.669 RESID 192 (N): C 176.369 176.369 174.502 1.867 RESID 192 (N): CA 57.787 57.787 52.499 5.288 RESID 192 (N): H 7.508 7.508 8.043 -0.535 RESID 193 (R): N 120.743 120.743 122.231 -1.488 RESID 193 (R): H 9.032 9.032 8.536 0.496 RESID 197 (S): HA 4.388 4.388 3.924 0.464 RESID 197 (S): C 174.133 174.133 173.240 0.893 RESID 197 (S): CA 58.128 58.128 59.199 -1.071 RESID 197 (S): CB 62.966 62.966 63.501 -0.535 RESID 198 (Y): N 121.435 121.435 119.450 1.985 RESID 198 (Y): HA 4.543 4.543 4.647 -0.104 RESID 198 (Y): C 176.230 176.230 176.826 -0.596 RESID 198 (Y): CA 57.536 57.536 58.150 -0.614 RESID 198 (Y): CB 38.279 38.279 39.342 -1.063 RESID 198 (Y): H 8.071 8.071 8.231 -0.160 RESID 199 (G): N 110.039 110.039 111.503 -1.464 RESID 199 (G): C 173.475 173.475 172.918 0.557 RESID 199 (G): CA 44.805 44.805 45.258 -0.453 RESID 199 (G): H 8.162 8.162 8.580 -0.418 RESID 200 (I): N 121.530 121.530 120.527 1.003 RESID 200 (I): CA 58.102 58.102 60.435 -2.333 RESID 200 (I): CB 37.760 37.760 38.062 -0.302 RESID 200 (I): H 7.851 7.851 8.438 -0.587 RESID 201 (P): C 176.485 176.485 175.810 0.675 RESID 201 (P): CA 53.893 53.893 62.823 -8.930 RESID 201 (P): CB 29.042 29.042 31.987 -2.945 RESID 202 (E): N 122.468 122.468 123.744 -1.276 RESID 202 (E): CA 62.490 62.490 53.676 8.814 RESID 202 (E): CB 31.170 31.170 31.317 -0.147 RESID 202 (E): H 8.328 8.328 8.323 0.005 RESID 203 (P): CA 62.803 62.803 62.897 -0.094 RESID 203 (P): CB 31.220 31.220 31.894 -0.674 RESID 204 (A): N 123.251 123.251 123.085 0.166 RESID 204 (A): HA 4.180 4.180 4.364 -0.184 RESID 204 (A): CA 52.124 52.124 52.457 -0.333 RESID 204 (A): CB 18.892 18.892 19.249 -0.357 RESID 204 (A): H 8.308 8.308 7.685 0.623 RESID 205 (H): N 117.874 117.874 123.025 -5.151 RESID 205 (H): C 173.282 173.282 175.025 -1.743 RESID 205 (H): H 8.045 8.045 8.735 -0.690 RESID 206 (A): N 125.519 125.519 128.821 -3.302 RESID 206 (A): HA 4.204 4.204 4.324 -0.120 RESID 206 (A): CA 40.196 40.196 52.637 -12.441 RESID 206 (A): CB 19.407 19.407 19.170 0.237 RESID 206 (A): H 8.061 8.061 8.694 -0.633 RESID 207 (Y): N 120.381 120.381 113.387 6.994 RESID 207 (Y): HA 4.570 4.570 4.025 0.545 RESID 207 (Y): CA 52.572 52.572 59.591 -7.019 RESID 207 (Y): CB 41.333 41.333 36.950 4.383 RESID 207 (Y): H 8.199 8.199 8.455 -0.256 RESID 208 (A): HA 4.281 4.281 4.584 -0.303 RESID 208 (A): C 177.736 177.736 176.731 1.005 RESID 208 (A): CA 52.084 52.084 52.088 -0.004 RESID 208 (A): CB 18.999 18.999 18.796 0.203 RESID 209 (Q): N 119.295 119.295 125.205 -5.910 RESID 209 (Q): CA 61.474 61.474 53.042 8.432 RESID 209 (Q): CB 32.039 32.039 28.804 3.235 RESID 209 (Q): H 8.125 8.125 8.200 -0.075 RESID 210 (P): HA 4.395 4.395 4.450 -0.055 RESID 210 (P): CA 62.584 62.584 63.396 -0.812 RESID 211 (Q): HA 4.377 4.377 4.522 -0.145 RESID 211 (Q): CA 55.859 55.859 54.763 1.096 RESID 211 (Q): CB 29.577 29.577 31.109 -1.532 RESID 212 (T): C 176.551 176.551 174.525 2.026 RESID 212 (T): CB 69.890 69.890 69.979 -0.089 RESID 213 (T): N 108.487 108.487 120.091 -11.604 RESID 213 (T): CA 61.236 61.236 63.268 -2.032 RESID 213 (T): CB 69.091 69.091 69.377 -0.286 RESID 213 (T): H 8.243 8.243 8.338 -0.095 RESID 214 (T): N 119.445 119.445 124.078 -4.633 RESID 214 (T): CA 59.425 59.425 60.321 -0.896 RESID 214 (T): CB 69.251 69.251 69.056 0.195 RESID 214 (T): H 8.188 8.188 8.309 -0.121 RESID 215 (P): HA 4.361 4.361 4.507 -0.146 RESID 215 (P): C 175.422 175.422 176.560 -1.138 RESID 215 (P): CA 63.320 63.320 62.674 0.646 RESID 215 (P): CB 31.918 31.918 32.374 -0.456 RESID 216 (L): N 121.602 121.602 125.340 -3.738 RESID 216 (L): CA 52.203 52.203 56.568 -4.365 RESID 216 (L): CB 42.451 42.451 39.954 2.497 RESID 216 (L): H 7.891 7.891 8.440 -0.549 RESID 217 (P): HA 4.398 4.398 4.419 -0.021 RESID 217 (P): C 176.577 176.577 175.428 1.149 RESID 217 (P): CA 62.984 62.984 62.326 0.658 RESID 217 (P): CB 32.056 32.056 32.136 -0.080 RESID 218 (A): N 124.087 124.087 126.039 -1.952 RESID 218 (A): HA 4.309 4.309 4.134 0.175 RESID 218 (A): C 177.844 177.844 177.629 0.215 RESID 218 (A): CA 52.379 52.379 51.904 0.475 RESID 218 (A): CB 19.133 19.133 19.317 -0.184 RESID 218 (A): H 8.261 8.261 8.032 0.229 RESID 219 (V): N 118.942 118.942 123.699 -4.757 RESID 219 (V): HA 4.142 4.142 3.808 0.334 RESID 219 (V): CA 62.102 62.102 63.565 -1.463 RESID 219 (V): CB 32.923 32.923 30.022 2.901 RESID 219 (V): H 8.049 8.049 8.328 -0.279 RESID 220 (S): N 119.207 119.207 121.606 -2.399 RESID 220 (S): HA 4.436 4.436 4.454 -0.018 RESID 220 (S): CA 57.813 57.813 58.535 -0.722 RESID 220 (S): CB 63.375 63.375 63.519 -0.144 RESID 220 (S): H 8.275 8.275 8.395 -0.120 RESID 221 (G): N 110.973 110.973 108.937 2.036 RESID 221 (G): C 173.962 173.962 172.387 1.575 RESID 221 (G): CA 45.286 45.286 44.975 0.311 RESID 221 (G): H 8.374 8.374 7.769 0.605 RESID 222 (S): N 115.516 115.516 115.687 -0.171 RESID 222 (S): HA 4.763 4.763 4.931 -0.168 RESID 222 (S): CA 56.407 56.407 56.651 -0.244 RESID 222 (S): CB 63.993 63.993 64.070 -0.077 RESID 222 (S): H 8.155 8.155 8.166 -0.011 RESID 223 (P): HA 4.417 4.417 4.555 -0.138 RESID 223 (P): CA 63.805 63.805 62.882 0.923 RESID 223 (P): CB 32.090 32.090 32.444 -0.354 RESID 224 (G): N 109.149 109.149 112.678 -3.529 RESID 224 (G): C 173.813 173.813 175.049 -1.236 RESID 224 (G): CA 44.512 44.512 45.039 -0.527 RESID 224 (G): H 8.376 8.376 8.563 -0.187 RESID 225 (A): N 123.599 123.599 125.265 -1.666 RESID 225 (A): C 177.341 177.341 177.314 0.027 RESID 225 (A): CA 51.878 51.878 53.463 -1.585 RESID 225 (A): CB 19.169 19.169 18.207 0.962 RESID 225 (A): H 7.959 7.959 8.208 -0.249 RESID 226 (A): N 123.218 123.218 120.935 2.283 RESID 226 (A): HA 4.350 4.350 3.957 0.393 RESID 226 (A): C 177.520 177.520 176.636 0.884 RESID 226 (A): CA 52.535 52.535 52.395 0.140 RESID 226 (A): CB 19.171 19.171 18.576 0.595 RESID 226 (A): H 8.169 8.169 8.038 0.131 RESID 227 (I): N 120.086 120.086 123.290 -3.204 RESID 227 (I): HA 4.201 4.201 4.190 0.011 RESID 227 (I): C 174.814 174.814 176.698 -1.884 RESID 227 (I): CA 60.929 60.929 60.546 0.383 RESID 227 (I): CB 38.872 38.872 36.575 2.297 RESID 227 (I): H 8.037 8.037 8.240 -0.203 RESID 228 (T): N 117.224 117.224 123.976 -6.752 RESID 228 (T): HA 4.203 4.203 4.376 -0.173 RESID 228 (T): CA 57.108 57.108 60.921 -3.813 RESID 228 (T): CB 69.945 69.945 69.865 0.080 RESID 228 (T): H 7.775 7.775 8.302 -0.527 RESID 229 (P): HA 4.750 4.750 4.518 0.232 RESID 229 (P): CA 62.480 62.480 63.043 -0.563 RESID 229 (P): CB 33.995 33.995 31.443 2.552 RESID 230 (L): N 123.629 123.629 127.761 -4.132 RESID 230 (L): CA 53.076 53.076 52.760 0.316 RESID 230 (L): CB 40.608 40.608 42.124 -1.516 RESID 230 (L): H 8.453 8.453 7.916 0.537 RESID 231 (P): HA 4.412 4.412 4.255 0.157 RESID 231 (P): C 176.571 176.571 176.949 -0.378 RESID 231 (P): CA 63.225 63.225 64.842 -1.617 RESID 231 (P): CB 31.191 31.191 32.136 -0.945 RESID 232 (S): N 115.169 115.169 108.849 6.320 RESID 232 (S): HA 4.450 4.450 4.608 -0.158 RESID 232 (S): CA 58.604 58.604 58.349 0.255 RESID 232 (S): CB 63.962 63.962 63.635 0.327 RESID 232 (S): H 8.280 8.280 7.584 0.696 RESID 233 (T): N 115.155 115.155 113.760 1.395 RESID 233 (T): HA 4.351 4.351 4.025 0.326 RESID 233 (T): C 177.237 177.237 173.700 3.537 RESID 233 (T): CA 61.939 61.939 62.959 -1.020 RESID 233 (T): CB 68.986 68.986 67.810 1.176 RESID 233 (T): H 8.096 8.096 8.037 0.059 RESID 234 (Q): N 122.040 122.040 120.173 1.867 RESID 234 (Q): HA 4.681 4.681 4.174 0.507 RESID 234 (Q): C 176.177 176.177 176.150 0.027 RESID 234 (Q): CA 55.861 55.861 56.359 -0.498 RESID 234 (Q): CB 28.583 28.583 28.552 0.031 RESID 234 (Q): H 8.256 8.256 8.228 0.028 RESID 235 (N): N 119.506 119.506 121.514 -2.008 RESID 235 (N): HA 4.775 4.775 4.731 0.044 RESID 235 (N): C 174.974 174.974 174.795 0.179 RESID 235 (N): CA 53.191 53.191 52.732 0.459 RESID 235 (N): CB 38.511 38.511 38.833 -0.322 RESID 235 (N): H 8.346 8.346 8.103 0.243 RESID 236 (G): N 109.378 109.378 107.650 1.728 RESID 236 (G): CA 44.023 44.023 44.180 -0.157 RESID 236 (G): H 7.939 7.939 7.583 0.356 RESID 237 (P): HA 4.336 4.336 4.492 -0.156 RESID 237 (P): C 175.942 175.942 175.925 0.017 RESID 237 (P): CA 62.797 62.797 62.550 0.247 RESID 237 (P): CB 27.421 27.421 32.120 -4.699 RESID 238 (V): N 120.535 120.535 123.371 -2.836 RESID 238 (V): HA 4.195 4.195 4.319 -0.124 RESID 238 (V): C 173.775 173.775 175.101 -1.326 RESID 238 (V): CA 61.173 61.173 60.702 0.471 RESID 238 (V): CB 38.328 38.328 32.834 5.494 RESID 238 (V): H 7.986 7.986 8.607 -0.621 RESID 239 (F): N 123.522 123.522 124.062 -0.540 RESID 239 (F): HA 5.539 5.539 5.367 0.172 RESID 239 (F): C 174.207 174.207 174.650 -0.443 RESID 239 (F): CA 56.993 56.993 56.236 0.757 RESID 239 (F): CB 41.743 41.743 41.730 0.014 RESID 239 (F): H 8.927 8.927 9.120 -0.193 RESID 240 (A): N 120.871 120.871 126.392 -5.521 RESID 240 (A): HA 5.352 5.352 5.621 -0.269 RESID 240 (A): C 174.639 174.639 175.568 -0.929 RESID 240 (A): CA 49.736 49.736 50.055 -0.319 RESID 240 (A): CB 23.480 23.480 22.841 0.639 RESID 240 (A): H 9.398 9.398 9.341 0.057 RESID 241 (K): N 121.227 121.227 122.766 -1.539 RESID 241 (K): HA 5.373 5.373 5.386 -0.013 RESID 241 (K): C 176.772 176.772 176.035 0.737 RESID 241 (K): CA 53.128 53.128 54.214 -1.086 RESID 241 (K): CB 34.850 34.850 35.456 -0.606 RESID 241 (K): H 8.947 8.947 8.934 0.013 RESID 242 (A): N 126.833 126.833 131.088 -4.255 RESID 242 (A): HA 4.764 4.764 4.509 0.255 RESID 242 (A): C 178.506 178.506 177.614 0.892 RESID 242 (A): CA 52.788 52.788 52.162 0.626 RESID 242 (A): CB 19.084 19.084 18.390 0.694 RESID 242 (A): H 9.373 9.373 8.589 0.784 RESID 243 (I): N 118.731 118.731 119.036 -0.305 RESID 243 (I): HA 4.454 4.454 4.172 0.282 RESID 243 (I): C 174.773 174.773 176.188 -1.415 RESID 243 (I): CA 60.613 60.613 61.982 -1.369 RESID 243 (I): CB 39.232 39.232 38.385 0.847 RESID 243 (I): H 8.933 8.933 8.054 0.879 RESID 244 (Q): N 121.616 121.616 120.290 1.326 RESID 244 (Q): HA 4.283 4.283 4.444 -0.161 RESID 244 (Q): C 172.815 172.815 174.803 -1.988 RESID 244 (Q): CA 54.750 54.750 54.086 0.665 RESID 244 (Q): CB 31.469 31.469 31.363 0.106 RESID 244 (Q): H 7.438 7.438 7.855 -0.417 RESID 245 (K): N 124.215 124.215 126.510 -2.295 RESID 245 (K): HA 3.962 3.962 4.178 -0.216 RESID 245 (K): C 175.679 175.679 176.437 -0.758 RESID 245 (K): CA 56.413 56.413 57.553 -1.140 RESID 245 (K): CB 32.847 32.847 33.090 -0.243 RESID 245 (K): H 8.318 8.318 8.652 -0.334 RESID 246 (R): N 127.327 127.327 127.367 -0.040 RESID 246 (R): HA 4.221 4.221 4.800 -0.579 RESID 246 (R): CA 56.279 56.279 54.349 1.930 RESID 246 (R): CB 32.987 32.987 31.873 1.114 RESID 246 (R): H 9.248 9.248 8.792 0.456 RESID 249 (C): HA 4.260 4.260 4.157 0.103 RESID 249 (C): CA 55.886 55.886 57.195 -1.309 RESID 249 (C): CB 34.146 34.146 28.874 5.272 RESID 250 (A): HA 3.926 3.926 4.063 -0.137 RESID 250 (A): CA 54.344 54.344 54.188 0.156 RESID 250 (A): CB 18.342 18.342 18.503 -0.161 RESID 251 (Y): N 110.618 110.618 110.363 0.255 RESID 251 (Y): HA 4.489 4.489 4.765 -0.276 RESID 251 (Y): C 175.286 175.286 174.416 0.870 RESID 251 (Y): CA 56.137 56.137 54.998 1.139 RESID 251 (Y): CB 37.203 37.203 38.198 -0.995 RESID 251 (Y): H 7.037 7.037 6.994 0.043 RESID 252 (D): N 121.835 121.835 122.338 -0.503 RESID 252 (D): HA 4.763 4.763 4.886 -0.123 RESID 252 (D): CA 52.351 52.351 54.667 -2.316 RESID 252 (D): CB 39.995 39.995 41.446 -1.451 RESID 252 (D): H 7.339 7.339 7.527 -0.188 RESID 253 (K): N 123.177 123.177 123.363 -0.186 RESID 253 (K): HA 4.270 4.270 4.436 -0.166 RESID 253 (K): C 177.724 177.724 177.498 0.226 RESID 253 (K): CA 57.036 57.036 57.299 -0.263 RESID 253 (K): H 8.396 8.396 8.578 -0.182 RESID 254 (T): N 108.317 108.317 111.472 -3.155 RESID 254 (T): HA 4.517 4.517 4.458 0.059 RESID 254 (T): C 174.012 174.012 173.574 0.438 RESID 254 (T): CA 61.036 61.036 60.764 0.272 RESID 254 (T): CB 69.307 69.307 68.781 0.526 RESID 254 (T): H 8.217 8.217 8.279 -0.062 RESID 255 (A): N 124.762 124.762 124.640 0.122 RESID 255 (A): HA 4.524 4.524 5.183 -0.659 RESID 255 (A): C 176.630 176.630 175.938 0.692 RESID 255 (A): CA 51.352 51.352 50.757 0.595 RESID 255 (A): CB 20.135 20.135 20.827 -0.692 RESID 255 (A): H 7.096 7.096 7.623 -0.527 RESID 256 (L): N 124.379 124.379 122.529 1.850 RESID 256 (L): HA 4.328 4.328 4.585 -0.257 RESID 256 (L): C 176.007 176.007 175.494 0.513 RESID 256 (L): CA 53.502 53.502 53.883 -0.382 RESID 256 (L): CB 44.665 44.665 44.416 0.249 RESID 256 (L): H 8.889 8.889 8.003 0.886 RESID 257 (A): N 129.619 129.619 127.357 2.262 RESID 257 (A): HA 4.445 4.445 4.844 -0.399 RESID 257 (A): C 176.813 176.813 176.439 0.374 RESID 257 (A): CA 51.179 51.179 51.108 0.071 RESID 257 (A): CB 18.973 18.973 19.687 -0.714 RESID 257 (A): H 8.529 8.529 8.279 0.250 RESID 258 (L): N 119.300 119.300 125.189 -5.889 RESID 258 (L): HA 4.782 4.782 4.717 0.065 RESID 258 (L): CA 53.259 53.259 53.885 -0.626 RESID 258 (L): CB 45.972 45.972 45.771 0.201 RESID 258 (L): H 8.505 8.505 8.997 -0.492 RESID 259 (E): N 123.919 123.919 123.733 0.186 RESID 259 (E): HA 4.516 4.516 4.569 -0.053 RESID 259 (E): C 175.795 175.795 175.725 0.070 RESID 259 (E): CA 52.896 52.896 54.199 -1.303 RESID 259 (E): H 8.943 8.943 8.640 0.303 RESID 260 (V): N 122.122 122.122 121.523 0.599 RESID 260 (V): HA 2.923 2.923 4.237 -1.314 RESID 260 (V): C 177.964 177.964 177.104 0.860 RESID 260 (V): CA 65.417 65.417 63.680 1.737 RESID 260 (V): CB 30.668 30.668 30.778 -0.110 RESID 260 (V): H 8.956 8.956 8.568 0.388 RESID 261 (G): N 116.009 116.009 116.465 -0.456 RESID 261 (G): C 176.288 176.288 173.889 2.399 RESID 261 (G): CA 44.210 44.210 44.534 -0.324 RESID 261 (G): H 8.799 8.799 8.811 -0.012 RESID 262 (D): N 121.945 121.945 120.518 1.427 RESID 262 (D): HA 4.423 4.423 4.864 -0.441 RESID 262 (D): C 175.381 175.381 174.818 0.563 RESID 262 (D): CA 55.243 55.243 53.446 1.797 RESID 262 (D): CB 41.819 41.819 43.126 -1.307 RESID 262 (D): H 8.180 8.180 7.717 0.463 RESID 263 (I): N 121.452 121.452 122.271 -0.819 RESID 263 (I): HA 4.707 4.707 4.760 -0.053 RESID 263 (I): C 174.996 174.996 176.024 -1.028 RESID 263 (I): CA 59.289 59.289 59.272 0.017 RESID 263 (I): CB 36.987 36.987 37.826 -0.839 RESID 263 (I): H 8.460 8.460 8.548 -0.088 RESID 264 (V): N 128.756 128.756 129.655 -0.899 RESID 264 (V): HA 4.309 4.309 4.137 0.172 RESID 264 (V): C 175.486 175.486 174.775 0.711 RESID 264 (V): CA 59.091 59.091 61.191 -2.100 RESID 264 (V): CB 34.541 34.541 31.618 2.923 RESID 264 (V): H 9.479 9.479 9.355 0.124 RESID 265 (K): N 128.101 128.101 128.722 -0.621 RESID 265 (K): HA 4.342 4.342 4.360 -0.018 RESID 265 (K): C 175.531 175.531 175.201 0.330 RESID 265 (K): CA 55.620 55.620 54.870 0.750 RESID 265 (K): CB 33.149 33.149 32.079 1.070 RESID 265 (K): H 8.715 8.715 8.571 0.144 RESID 266 (V): N 129.537 129.537 127.483 2.054 RESID 266 (V): HA 4.333 4.333 4.692 -0.359 RESID 266 (V): C 176.166 176.166 175.435 0.731 RESID 266 (V): CA 63.339 63.339 60.712 2.627 RESID 266 (V): CB 30.712 30.712 34.815 -4.103 RESID 266 (V): H 9.073 9.073 8.594 0.479 RESID 267 (T): N 120.020 120.020 122.581 -2.561 RESID 267 (T): HA 4.189 4.189 4.359 -0.170 RESID 267 (T): C 176.054 176.054 174.405 1.649 RESID 267 (T): CA 62.204 62.204 63.559 -1.355 RESID 267 (T): CB 68.200 68.200 69.783 -1.583 RESID 267 (T): H 9.130 9.130 8.525 0.605 RESID 268 (R): N 120.839 120.839 120.398 0.441 RESID 268 (R): HA 4.236 4.236 4.632 -0.396 RESID 268 (R): CA 56.321 56.321 54.876 1.445 RESID 268 (R): CB 33.049 33.049 33.252 -0.203 RESID 268 (R): H 7.631 7.631 7.475 0.156 RESID 269 (M): N 125.443 125.443 122.032 3.411 RESID 269 (M): C 174.392 174.392 174.654 -0.262 RESID 269 (M): H 8.532 8.532 8.523 0.009 RESID 270 (N): N 119.125 119.125 121.451 -2.326 RESID 270 (N): HA 4.546 4.546 5.188 -0.642 RESID 270 (N): C 172.133 172.133 175.103 -2.970 RESID 270 (N): CA 53.639 53.639 52.490 1.149 RESID 270 (N): CB 39.845 39.845 41.039 -1.194 RESID 270 (N): H 6.631 6.631 8.754 -2.123 RESID 271 (I): N 122.532 122.532 115.369 7.163 RESID 271 (I): HA 4.417 4.417 4.375 0.042 RESID 271 (I): CA 63.348 63.348 62.154 1.194 RESID 271 (I): CB 38.198 38.198 37.465 0.733 RESID 271 (I): H 8.565 8.565 8.352 0.213 RESID 272 (N): HA 4.527 4.527 4.678 -0.151 RESID 272 (N): C 176.259 176.259 176.442 -0.183 RESID 272 (N): CA 53.225 53.225 53.238 -0.013 RESID 272 (N): CB 37.565 37.565 38.329 -0.764 RESID 273 (G): N 107.043 107.043 107.968 -0.925 RESID 273 (G): C 173.216 173.216 172.713 0.503 RESID 273 (G): CA 45.299 45.299 44.902 0.397 RESID 273 (G): H 8.086 8.086 8.098 -0.012 RESID 274 (Q): N 120.624 120.624 120.391 0.233 RESID 274 (Q): HA 4.551 4.551 4.737 -0.186 RESID 274 (Q): C 175.039 175.039 175.139 -0.100 RESID 274 (Q): CA 54.556 54.556 54.539 0.017 RESID 274 (Q): CB 33.698 33.698 31.046 2.652 RESID 274 (Q): H 8.045 8.045 8.087 -0.042 RESID 275 (W): N 125.596 125.596 123.523 2.073 RESID 275 (W): HA 4.588 4.588 4.756 -0.168 RESID 275 (W): C 172.832 172.832 175.838 -3.006 RESID 275 (W): CA 55.296 55.296 54.167 1.129 RESID 275 (W): CB 31.393 31.393 30.502 0.891 RESID 275 (W): H 8.484 8.484 7.580 0.904 RESID 276 (E): N 119.012 119.012 119.063 -0.051 RESID 276 (E): HA 5.190 5.190 5.416 -0.226 RESID 276 (E): C 176.553 176.553 176.511 0.042 RESID 276 (E): CA 54.288 54.288 55.243 -0.955 RESID 276 (E): CB 32.851 32.851 30.587 2.264 RESID 276 (E): H 8.643 8.643 9.020 -0.377 RESID 277 (G): N 111.364 111.364 111.465 -0.101 RESID 277 (G): C 170.707 170.707 172.771 -2.064 RESID 277 (G): CA 46.723 46.723 43.881 2.842 RESID 277 (G): H 9.072 9.072 8.792 0.280 RESID 278 (E): N 117.733 117.733 123.868 -6.135 RESID 278 (E): HA 5.748 5.748 4.697 1.051 RESID 278 (E): C 176.051 176.051 175.359 0.692 RESID 278 (E): CA 53.620 53.620 55.487 -1.867 RESID 278 (E): CB 33.742 33.742 30.929 2.813 RESID 278 (E): H 8.810 8.810 8.190 0.620 RESID 279 (V): N 123.834 123.834 124.701 -0.867 RESID 279 (V): HA 4.404 4.404 4.331 0.073 RESID 279 (V): C 175.289 175.289 175.579 -0.290 RESID 279 (V): CA 61.166 61.166 60.894 0.272 RESID 279 (V): CB 34.123 34.123 34.688 -0.565 RESID 279 (V): H 8.887 8.887 8.922 -0.035 RESID 280 (N): N 126.025 126.025 126.741 -0.716 RESID 280 (N): HA 4.435 4.435 4.428 0.006 RESID 280 (N): C 175.205 175.205 175.516 -0.311 RESID 280 (N): CA 45.615 45.615 53.934 -8.319 RESID 280 (N): CB 37.386 37.386 37.348 0.038 RESID 280 (N): H 9.322 9.322 9.387 -0.065 RESID 281 (G): N 104.588 104.588 102.770 1.818 RESID 281 (G): C 173.944 173.944 173.649 0.295 RESID 281 (G): CA 45.224 45.224 44.993 0.231 RESID 281 (G): H 8.768 8.768 8.328 0.440 RESID 282 (R): N 122.567 122.567 122.665 -0.098 RESID 282 (R): HA 4.559 4.559 4.603 -0.044 RESID 282 (R): C 174.350 174.350 174.884 -0.534 RESID 282 (R): CA 54.933 54.933 54.791 0.142 RESID 282 (R): CB 31.765 31.765 31.679 0.086 RESID 282 (R): H 8.149 8.149 8.160 -0.011 RESID 283 (K): N 121.565 121.565 125.020 -3.455 RESID 283 (K): HA 5.584 5.584 5.504 0.080 RESID 283 (K): CA 54.143 54.143 54.922 -0.779 RESID 283 (K): CB 36.040 36.040 35.094 0.946 RESID 283 (K): H 8.424 8.424 8.621 -0.197 RESID 284 (G): C 173.006 173.006 172.225 0.781 RESID 284 (G): CA 45.886 45.886 45.414 0.472 RESID 285 (L): N 119.673 119.673 121.187 -1.514 RESID 285 (L): HA 5.718 5.718 5.653 0.065 RESID 285 (L): C 178.657 178.657 176.295 2.362 RESID 285 (L): CA 53.656 53.656 54.022 -0.366 RESID 285 (L): CB 44.813 44.813 43.390 1.423 RESID 285 (L): H 8.734 8.734 8.667 0.067 RESID 286 (F): N 118.785 118.785 119.437 -0.652 RESID 286 (F): HA 4.521 4.521 5.091 -0.570 RESID 286 (F): CA 57.592 57.592 54.287 3.305 RESID 286 (F): CB 40.669 40.669 40.520 0.149 RESID 286 (F): H 9.120 9.120 8.655 0.465 RESID 287 (P): HA 4.385 4.385 4.667 -0.282 RESID 287 (P): CA 62.814 62.814 61.848 0.966 RESID 287 (P): CB 32.133 32.133 31.851 0.282 RESID 288 (F): C 174.837 174.837 176.658 -1.821 RESID 288 (F): CA 59.020 59.020 60.490 -1.470 RESID 288 (F): CB 34.987 34.987 37.424 -2.437 RESID 289 (T): N 107.865 107.865 113.965 -6.100 RESID 289 (T): HA 3.589 3.589 3.758 -0.169 RESID 289 (T): C 176.125 176.125 175.165 0.960 RESID 289 (T): CA 62.243 62.243 65.301 -3.058 RESID 289 (T): CB 69.365 69.365 68.104 1.261 RESID 289 (T): H 6.453 6.453 7.656 -1.203 RESID 290 (H): N 119.462 119.462 116.973 2.489 RESID 290 (H): HA 4.196 4.196 4.701 -0.505 RESID 290 (H): C 175.165 175.165 173.585 1.580 RESID 290 (H): CA 57.635 57.635 56.003 1.632 RESID 290 (H): CB 29.840 29.840 31.621 -1.781 RESID 290 (H): H 7.835 7.835 7.820 0.015 RESID 291 (V): N 110.050 110.050 114.066 -4.016 RESID 291 (V): HA 5.445 5.445 4.756 0.689 RESID 291 (V): C 173.386 173.386 174.833 -1.447 RESID 291 (V): CA 57.794 57.794 59.028 -1.234 RESID 291 (V): CB 35.784 35.784 34.566 1.218 RESID 291 (V): H 7.562 7.562 7.406 0.156 RESID 292 (K): N 119.445 119.445 121.904 -2.459 RESID 292 (K): HA 4.857 4.857 4.803 0.054 RESID 292 (K): C 176.512 176.512 175.603 0.909 RESID 292 (K): CA 54.647 54.647 54.389 0.258 RESID 292 (K): CB 35.665 35.665 34.330 1.335 RESID 292 (K): H 8.753 8.753 8.399 0.354 RESID 293 (I): N 128.707 128.707 128.508 0.199 RESID 293 (I): HA 4.509 4.509 4.479 0.030 RESID 293 (I): C 175.666 175.666 176.073 -0.407 RESID 293 (I): CA 62.563 62.563 62.443 0.120 RESID 293 (I): CB 38.076 38.076 39.229 -1.153 RESID 293 (I): H 9.107 9.107 9.117 -0.010 RESID 294 (F): N 126.638 126.638 124.737 1.901 RESID 294 (F): HA 4.898 4.898 4.841 0.057 RESID 294 (F): C 175.838 175.838 175.060 0.778 RESID 294 (F): CA 56.335 56.335 57.610 -1.275 RESID 294 (F): CB 41.196 41.196 40.637 0.559 RESID 294 (F): H 8.716 8.716 9.024 -0.308 RESID 295 (D): N 122.961 122.961 121.563 1.398 RESID 295 (D): HA 5.003 5.003 4.251 0.752 RESID 295 (D): CA 50.602 50.602 54.448 -3.846 RESID 295 (D): CB 40.754 40.754 40.485 0.269 RESID 295 (D): H 8.418 8.418 7.728 0.690 RESID 296 (P): HA 4.524 4.524 4.209 0.315 RESID 296 (P): C 176.807 176.807 176.035 0.772 RESID 296 (P): CA 62.987 62.987 62.597 0.390 RESID 296 (P): CB 32.033 32.033 29.872 2.161 RESID 297 (Q): N 120.729 120.729 115.955 4.774 RESID 297 (Q): HA 4.274 4.274 3.865 0.409 RESID 297 (Q): CA 56.427 56.427 56.146 0.281 RESID 297 (Q): CB 28.819 28.819 26.825 1.994 RESID 297 (Q): H 8.551 8.551 8.229 0.322 RESID 299 (P): C 176.936 176.936 176.249 0.687 RESID 299 (P): CA 63.406 63.406 62.877 0.529 RESID 299 (P): CB 31.421 31.421 32.072 -0.651 RESID 300 (D): N 119.609 119.609 120.811 -1.202 RESID 300 (D): C 176.344 176.344 175.876 0.468 RESID 300 (D): CA 54.178 54.178 55.550 -1.372 RESID 300 (D): CB 40.661 40.661 40.758 -0.097 RESID 300 (D): H 8.239 8.239 7.955 0.284 RESID 301 (E): N 120.462 120.462 121.579 -1.117 RESID 301 (E): CA 56.188 56.188 57.350 -1.162 RESID 301 (E): CB 29.507 29.507 26.987 2.520 RESID 301 (E): H 8.084 8.084 8.794 -0.710 N HA C CA CB H RESID 3 (S): ----- 0.092 -0.988 -1.649 0.429 ----- RESID 4 (A): -0.254 -0.306 ----- 1.472 1.647 0.121 RESID 5 (R): -3.131 -0.028 0.810 0.282 0.805 0.603 RESID 6 (F): -6.705 -0.035 -1.770 1.152 -0.368 -0.198 RESID 7 (D): 0.011 0.183 ----- -1.214 -0.275 0.439 RESID 8 (S): ----- -0.714 0.917 2.980 0.663 ----- RESID 9 (S): -3.947 -0.268 1.317 0.484 -0.537 -0.002 RESID 10 (D): -2.271 0.178 -3.215 -2.341 -1.785 -1.023 RESID 11 (R): -1.266 -1.126 -0.224 -0.809 13.646 -0.627 RESID 12 (S): -0.259 0.485 0.561 0.461 0.138 -0.294 RESID 13 (A): -0.324 -0.080 -0.110 -0.080 -0.562 -0.150 RESID 14 (W): -5.617 0.138 -0.666 -0.483 1.862 -0.595 RESID 15 (Y): -1.990 0.531 0.109 -1.254 -1.563 0.890 RESID 16 (M): -0.094 0.128 ----- -0.141 9.102 0.386 RESID 17 (G): ----- ----- ----- 0.554 ----- ----- RESID 18 (P): ----- -0.399 -0.128 0.793 -1.815 ----- RESID 19 (V): 3.204 -0.260 1.109 1.436 -2.432 0.107 RESID 20 (S): 6.569 -0.593 ----- 1.107 0.201 0.419 RESID 21 (R): 1.712 -0.500 -0.693 -0.800 0.303 0.334 RESID 22 (Q): -3.197 -0.023 ----- -0.529 1.093 -0.295 RESID 23 (E): 3.165 0.003 0.384 -0.245 2.522 -0.459 RESID 24 (A): 0.534 -0.162 -0.679 0.085 -0.301 0.394 RESID 25 (Q): -1.959 -0.041 -0.588 0.924 0.557 0.247 RESID 26 (T): 2.570 -0.264 1.399 2.166 0.206 -0.100 RESID 27 (R): 1.551 -0.237 0.163 0.775 -0.646 0.613 RESID 28 (L): -2.306 -0.174 0.820 0.721 1.807 -0.155 RESID 29 (Q): 0.410 -0.357 1.242 1.385 -0.713 0.269 RESID 30 (G): 0.929 ----- 1.133 0.622 ----- 0.764 RESID 31 (Q): -1.242 -0.027 1.615 -0.878 -0.057 0.368 RESID 32 (R): 3.161 -0.235 -0.431 0.309 -0.655 0.410 RESID 33 (H): -0.968 0.327 0.851 -1.275 -1.728 -0.201 RESID 34 (G): 1.924 ----- 2.958 0.809 ----- 0.373 RESID 35 (M): 3.197 0.107 -1.064 -0.821 -1.182 1.043 RESID 36 (F): 6.989 0.270 -0.866 0.191 2.536 0.322 RESID 37 (L): -2.632 -0.545 -0.771 0.923 -0.727 0.242 RESID 38 (V): -2.545 0.549 -2.173 -0.558 0.769 0.478 RESID 39 (R): -3.782 0.324 0.879 -1.204 2.194 1.014 RESID 40 (D): 2.751 -0.291 0.553 1.357 -1.530 -0.222 RESID 41 (S): -3.701 0.102 ----- -0.886 0.456 -0.467 RESID 42 (S): 3.576 -0.006 ----- 0.332 0.331 2.037 RESID 43 (T): ----- -0.373 ----- 2.700 -0.441 ----- RESID 44 (C): ----- 0.189 ----- -3.671 11.448 ----- RESID 45 (P): ----- -0.011 0.653 -0.306 0.474 ----- RESID 46 (G): 0.718 ----- 0.636 0.401 ----- 0.107 RESID 47 (D): -0.363 0.598 1.217 -1.448 -0.396 0.504 RESID 48 (Y): 2.526 0.313 -1.822 0.214 0.733 -0.125 RESID 49 (V): -0.375 0.124 -0.268 -0.428 1.310 0.933 RESID 50 (L): -1.565 0.091 -0.466 -0.442 2.179 0.110 RESID 51 (S): 2.206 0.740 -0.585 1.287 1.315 -0.133 RESID 52 (V): -5.506 0.407 -0.513 -1.512 1.734 -0.136 RESID 53 (S): -1.401 -0.457 0.523 -0.217 -0.921 -0.319 RESID 54 (E): 5.030 0.190 0.836 0.993 -0.029 0.404 RESID 55 (N): 6.580 -0.047 -0.694 0.404 0.105 0.193 RESID 56 (S): 0.964 0.222 -0.207 -2.028 -0.657 1.014 RESID 57 (R): 6.918 0.293 0.231 -2.033 -0.083 0.472 RESID 58 (V): 2.299 -0.317 0.798 1.218 0.433 0.402 RESID 59 (S): 1.817 -0.183 -1.378 0.036 1.970 0.033 RESID 60 (H): -5.216 0.082 0.697 -0.723 2.465 -0.361 RESID 61 (Y): 0.290 -0.018 ----- 0.947 -0.239 0.103 RESID 62 (I): ----- -0.110 -0.921 2.008 0.548 ----- RESID 63 (I): -0.878 0.259 1.367 -0.474 1.345 0.299 RESID 64 (N): -4.558 -0.772 0.493 0.544 1.068 0.575 RESID 65 (S): 2.570 -0.203 -0.199 0.441 0.070 0.643 RESID 66 (L): -1.138 -0.002 ----- -0.205 -0.147 -0.320 RESID 68 (N): ----- -0.279 -0.405 0.492 -1.169 ----- RESID 69 (R): -4.292 0.042 ----- 0.155 -1.432 0.559 RESID 70 (R): 1.253 -0.200 0.984 1.893 -1.943 -0.615 RESID 71 (F): -1.527 -0.119 -0.845 1.197 1.456 0.359 RESID 72 (K): -2.762 0.550 -1.201 -0.325 2.358 0.363 RESID 73 (I): -4.680 -0.233 -0.142 -0.775 1.366 0.057 RESID 74 (G): -0.269 ----- -0.576 1.783 ----- 0.503 RESID 75 (D): 9.558 0.492 0.827 -2.684 0.982 -0.194 RESID 76 (Q): -0.406 ----- -1.106 -0.413 2.526 0.556 RESID 77 (E): -1.341 ----- 0.739 -0.637 1.924 -0.425 RESID 78 (F): -4.177 -0.065 -0.737 0.610 4.144 0.943 RESID 79 (D): 0.214 0.108 -1.059 -0.553 0.999 0.404 RESID 80 (H): -1.982 0.068 -0.063 -1.119 1.270 0.135 RESID 81 (L): -0.155 -0.347 ----- -1.587 -0.353 -0.229 RESID 82 (P): ----- -0.207 -2.051 1.675 -0.060 ----- RESID 83 (A): 3.416 -0.173 1.064 0.466 -0.634 0.760 RESID 84 (L): 5.424 -1.175 -0.664 0.932 1.522 -0.529 RESID 85 (L): -0.176 -0.403 0.685 0.518 0.015 0.243 RESID 86 (E): -2.112 -0.505 1.542 0.608 -0.056 0.971 RESID 87 (F): 0.048 -0.135 2.666 2.445 1.161 0.275 RESID 88 (Y): -1.305 0.685 -1.792 2.555 -0.573 -0.309 RESID 89 (K): -0.890 0.384 1.809 0.673 1.620 -0.048 RESID 90 (I): -1.059 0.004 -1.498 -0.675 1.792 -0.513 RESID 91 (H): -0.208 -0.067 -1.956 -1.536 -2.024 -0.074 RESID 92 (Y): 3.696 -0.123 2.036 -0.993 1.977 0.619 RESID 93 (L): 9.220 -1.030 -0.578 2.240 -3.666 -0.339 RESID 94 (D): -1.943 0.158 0.663 2.390 0.518 0.858 RESID 95 (T): -9.987 0.036 0.489 -2.555 2.173 0.360 RESID 96 (T): 3.391 0.387 -0.282 0.936 1.351 0.772 RESID 97 (T): 0.930 0.751 1.318 0.311 0.075 -1.016 RESID 98 (L): -5.573 -0.109 1.011 4.799 1.130 0.879 RESID 99 (I): 0.328 0.253 -1.504 -0.183 1.803 0.871 RESID 100 (E): -0.206 ----- ----- -0.864 0.456 -0.623 RESID 101 (P): ----- 1.237 -0.447 -8.646 -0.248 ----- RESID 102 (A): -0.159 0.216 ----- -0.313 -0.512 0.276 RESID 103 (P): ----- -0.074 ----- -0.515 -0.400 ----- RESID 104 (R): ----- 0.047 ----- -0.129 ----- ----- RESID 106 (P): ----- ----- -1.870 -4.698 -0.717 ----- RESID 107 (S): 2.948 ----- ----- 6.139 -0.565 -0.248 RESID 109 (P): ----- ----- 1.509 0.716 -1.972 ----- RESID 110 (M): 1.994 ----- -0.088 -0.031 -0.105 0.035 RESID 111 (G): -1.372 ----- 3.086 0.297 ----- -0.135 RESID 112 (S): -1.053 ----- ----- -2.317 0.238 -0.032 RESID 113 (V): ----- ----- 0.377 ----- ----- ----- RESID 114 (S): -3.949 ----- 1.279 0.469 -2.142 -0.132 RESID 115 (A): -0.598 ----- ----- 1.552 -1.868 -0.011 RESID 119 (P): ----- ----- 0.181 ----- ----- ----- RESID 120 (T): 1.881 ----- 1.817 -0.215 -1.405 0.466 RESID 121 (A): -1.676 ----- ----- 0.861 -2.769 -0.095 RESID 122 (E): ----- ----- -0.051 ----- ----- ----- RESID 123 (D): 1.889 ----- -0.284 0.112 -0.670 0.021 RESID 124 (N): 0.320 ----- 0.307 -0.694 -1.531 -0.233 RESID 125 (L): 0.718 ----- 0.580 -0.917 0.931 -0.355 RESID 126 (E): 1.732 ----- 0.062 -1.658 -0.872 0.214 RESID 127 (Y): 2.641 ----- 2.076 -0.730 1.398 0.155 RESID 128 (V): -12.958 ----- -0.990 -2.749 0.157 -0.128 RESID 129 (R): -5.130 ----- 0.799 -1.019 0.064 0.980 RESID 130 (T): 4.217 ----- ----- -0.080 -1.123 0.652 RESID 131 (L): -0.490 ----- -2.088 -0.440 0.603 0.589 RESID 132 (Y): -6.587 ----- -1.732 -5.303 2.750 -0.430 RESID 133 (D): -1.368 ----- 1.965 -1.059 0.842 -0.206 RESID 134 (F): -2.182 ----- ----- -1.776 -0.553 1.630 RESID 136 (G): ----- ----- -3.279 ----- ----- ----- RESID 137 (N): 4.222 ----- 0.564 -9.331 ----- 1.044 RESID 138 (D): 1.744 ----- 1.547 0.182 ----- 0.025 RESID 139 (A): 2.837 ----- 0.232 0.960 -1.313 -0.060 RESID 140 (E): -1.543 ----- 2.034 -0.341 -2.600 0.482 RESID 141 (D): 2.352 ----- 1.104 0.961 -1.717 -0.235 RESID 142 (L): 1.689 ----- ----- -1.800 -1.725 1.087 RESID 143 (P): ----- ----- 2.013 ----- ----- ----- RESID 144 (F): -7.063 ----- -0.016 -0.424 -0.324 1.355 RESID 145 (K): 3.731 ----- -0.841 -0.873 -2.567 0.825 RESID 146 (K): 3.125 ----- ----- 1.169 0.459 0.212 RESID 147 (G): ----- ----- 1.245 ----- ----- ----- RESID 148 (E): 0.925 ----- -0.270 1.805 0.004 0.298 RESID 149 (I): -2.545 ----- 1.609 -1.905 -1.031 -0.301 RESID 150 (L): 1.434 ----- ----- -0.860 -1.430 -0.174 RESID 151 (V): ----- ----- -0.096 ----- ----- ----- RESID 152 (I): -4.194 ----- ----- -2.394 -1.000 0.493 RESID 153 (I): -3.287 ----- 1.025 ----- ----- ----- RESID 154 (E): -1.207 ----- -0.283 -0.095 0.441 -0.337 RESID 155 (K): -2.689 ----- ----- 0.132 -0.392 -0.805 RESID 157 (E): ----- ----- -0.994 -0.430 0.980 ----- RESID 158 (E): -1.888 ----- 2.193 1.926 -0.286 -0.191 RESID 159 (Q): -4.775 ----- 0.492 -1.651 -1.326 0.253 RESID 160 (W): 0.412 ----- -1.343 -0.426 -1.035 -0.976 RESID 161 (W): -0.338 ----- -0.864 -3.042 0.796 -1.026 RESID 162 (S): -4.015 ----- 0.902 -1.340 0.291 -0.423 RESID 163 (A): 2.187 ----- ----- 0.119 2.845 0.367 RESID 164 (R): -2.769 ----- -0.036 -1.312 3.704 0.158 RESID 165 (N): 1.110 ----- 2.539 -3.864 -0.259 -0.166 RESID 166 (K): -1.355 ----- -0.913 0.070 -1.516 -0.277 RESID 167 (D): 1.287 ----- -0.361 -0.961 0.041 -0.808 RESID 168 (G): 0.553 ----- 0.202 -0.294 ----- 0.089 RESID 169 (R): 4.840 ----- ----- 0.826 -2.381 -0.043 RESID 170 (V): ----- ----- 2.496 ----- ----- ----- RESID 171 (G): -1.264 ----- -1.195 0.724 ----- 0.403 RESID 172 (M): -3.035 ----- 1.351 -1.175 -2.317 0.351 RESID 173 (I): -4.860 ----- ----- -1.712 0.114 0.327 RESID 174 (P): ----- ----- -0.759 4.914 -1.508 ----- RESID 175 (V): 3.015 ----- ----- -8.033 ----- -0.843 RESID 176 (P): ----- ----- -0.478 ----- ----- ----- RESID 177 (Y): 0.924 ----- -0.534 -0.087 -1.299 0.242 RESID 178 (V): -4.429 ----- -2.413 -1.079 0.440 0.305 RESID 179 (E): -1.767 ----- -0.183 -3.256 2.309 0.353 RESID 180 (K): 3.352 ----- -0.549 1.329 -0.711 0.691 RESID 181 (L): -0.013 ----- -2.169 -0.896 -1.320 -0.062 RESID 182 (V): 1.239 ----- 0.613 -2.642 0.284 -0.306 RESID 183 (R): 5.630 ----- ----- 1.880 0.140 0.424 RESID 184 (S): ----- ----- -0.507 ----- ----- ----- RESID 185 (S): -1.924 ----- ----- 0.898 6.779 0.095 RESID 190 (H): ----- ----- 1.680 -1.748 3.183 ----- RESID 191 (G): -0.709 ----- -0.810 0.340 ----- -0.004 RESID 192 (N): 0.331 -0.669 1.867 5.288 ----- -0.535 RESID 193 (R): -1.488 ----- ----- ----- ----- 0.496 RESID 197 (S): ----- 0.464 0.893 -1.071 -0.535 ----- RESID 198 (Y): 1.985 -0.104 -0.596 -0.614 -1.063 -0.160 RESID 199 (G): -1.464 ----- 0.557 -0.453 ----- -0.418 RESID 200 (I): 1.003 ----- ----- -2.333 -0.302 -0.587 RESID 201 (P): ----- ----- 0.675 -8.930 -2.945 ----- RESID 202 (E): -1.276 ----- ----- 8.814 -0.147 0.005 RESID 203 (P): ----- ----- ----- -0.094 -0.674 ----- RESID 204 (A): 0.166 -0.184 ----- -0.333 -0.357 0.623 RESID 205 (H): -5.151 ----- -1.743 ----- ----- -0.690 RESID 206 (A): -3.302 -0.120 ----- -12.441 0.237 -0.633 RESID 207 (Y): 6.994 0.545 ----- -7.019 4.383 -0.256 RESID 208 (A): ----- -0.303 1.005 -0.004 0.203 ----- RESID 209 (Q): -5.910 ----- ----- 8.432 3.235 -0.075 RESID 210 (P): ----- -0.055 ----- -0.812 ----- ----- RESID 211 (Q): ----- -0.145 ----- 1.096 -1.532 ----- RESID 212 (T): ----- ----- 2.026 ----- -0.089 ----- RESID 213 (T): -11.604 ----- ----- -2.032 -0.286 -0.095 RESID 214 (T): -4.633 ----- ----- -0.896 0.195 -0.121 RESID 215 (P): ----- -0.146 -1.138 0.646 -0.456 ----- RESID 216 (L): -3.738 ----- ----- -4.365 2.497 -0.549 RESID 217 (P): ----- -0.021 1.149 0.658 -0.080 ----- RESID 218 (A): -1.952 0.175 0.215 0.475 -0.184 0.229 RESID 219 (V): -4.757 0.334 ----- -1.463 2.901 -0.279 RESID 220 (S): -2.399 -0.018 ----- -0.722 -0.144 -0.120 RESID 221 (G): 2.036 ----- 1.575 0.311 ----- 0.605 RESID 222 (S): -0.171 -0.168 ----- -0.244 -0.077 -0.011 RESID 223 (P): ----- -0.138 ----- 0.923 -0.354 ----- RESID 224 (G): -3.529 ----- -1.236 -0.527 ----- -0.187 RESID 225 (A): -1.666 ----- 0.027 -1.585 0.962 -0.249 RESID 226 (A): 2.283 0.393 0.884 0.140 0.595 0.131 RESID 227 (I): -3.204 0.011 -1.884 0.383 2.297 -0.203 RESID 228 (T): -6.752 -0.173 ----- -3.813 0.080 -0.527 RESID 229 (P): ----- 0.232 ----- -0.563 2.552 ----- RESID 230 (L): -4.132 ----- ----- 0.316 -1.516 0.537 RESID 231 (P): ----- 0.157 -0.378 -1.617 -0.945 ----- RESID 232 (S): 6.320 -0.158 ----- 0.255 0.327 0.696 RESID 233 (T): 1.395 0.326 3.537 -1.020 1.176 0.059 RESID 234 (Q): 1.867 0.507 0.027 -0.498 0.031 0.028 RESID 235 (N): -2.008 0.044 0.179 0.459 -0.322 0.243 RESID 236 (G): 1.728 ----- ----- -0.157 ----- 0.356 RESID 237 (P): ----- -0.156 0.017 0.247 -4.699 ----- RESID 238 (V): -2.836 -0.124 -1.326 0.471 5.494 -0.621 RESID 239 (F): -0.540 0.172 -0.443 0.757 0.014 -0.193 RESID 240 (A): -5.521 -0.269 -0.929 -0.319 0.639 0.057 RESID 241 (K): -1.539 -0.013 0.737 -1.086 -0.606 0.013 RESID 242 (A): -4.255 0.255 0.892 0.626 0.694 0.784 RESID 243 (I): -0.305 0.282 -1.415 -1.369 0.847 0.879 RESID 244 (Q): 1.326 -0.161 -1.988 0.665 0.106 -0.417 RESID 245 (K): -2.295 -0.216 -0.758 -1.140 -0.243 -0.334 RESID 246 (R): -0.040 -0.579 ----- 1.930 1.114 0.456 RESID 249 (C): ----- 0.103 ----- -1.309 5.272 ----- RESID 250 (A): ----- -0.137 ----- 0.156 -0.161 ----- RESID 251 (Y): 0.255 -0.276 0.870 1.139 -0.995 0.043 RESID 252 (D): -0.503 -0.123 ----- -2.316 -1.451 -0.188 RESID 253 (K): -0.186 -0.166 0.226 -0.263 ----- -0.182 RESID 254 (T): -3.155 0.059 0.438 0.272 0.526 -0.062 RESID 255 (A): 0.122 -0.659 0.692 0.595 -0.692 -0.527 RESID 256 (L): 1.850 -0.257 0.513 -0.382 0.249 0.886 RESID 257 (A): 2.262 -0.399 0.374 0.071 -0.714 0.250 RESID 258 (L): -5.889 0.065 ----- -0.626 0.201 -0.492 RESID 259 (E): 0.186 -0.053 0.070 -1.303 ----- 0.303 RESID 260 (V): 0.599 -1.314 0.860 1.737 -0.110 0.388 RESID 261 (G): -0.456 ----- 2.399 -0.324 ----- -0.012 RESID 262 (D): 1.427 -0.441 0.563 1.797 -1.307 0.463 RESID 263 (I): -0.819 -0.053 -1.028 0.017 -0.839 -0.088 RESID 264 (V): -0.899 0.172 0.711 -2.100 2.923 0.124 RESID 265 (K): -0.621 -0.018 0.330 0.750 1.070 0.144 RESID 266 (V): 2.054 -0.359 0.731 2.627 -4.103 0.479 RESID 267 (T): -2.561 -0.170 1.649 -1.355 -1.583 0.605 RESID 268 (R): 0.441 -0.396 ----- 1.445 -0.203 0.156 RESID 269 (M): 3.411 ----- -0.262 ----- ----- 0.009 RESID 270 (N): -2.326 -0.642 -2.970 1.149 -1.194 -2.123 RESID 271 (I): 7.163 0.042 ----- 1.194 0.733 0.213 RESID 272 (N): ----- -0.151 -0.183 -0.013 -0.764 ----- RESID 273 (G): -0.925 ----- 0.503 0.397 ----- -0.012 RESID 274 (Q): 0.233 -0.186 -0.100 0.017 2.652 -0.042 RESID 275 (W): 2.073 -0.168 -3.006 1.129 0.891 0.904 RESID 276 (E): -0.051 -0.226 0.042 -0.955 2.264 -0.377 RESID 277 (G): -0.101 ----- -2.064 2.842 ----- 0.280 RESID 278 (E): -6.135 1.051 0.692 -1.867 2.813 0.620 RESID 279 (V): -0.867 0.073 -0.290 0.272 -0.565 -0.035 RESID 280 (N): -0.716 0.006 -0.311 -8.319 0.038 -0.065 RESID 281 (G): 1.818 ----- 0.295 0.231 ----- 0.440 RESID 282 (R): -0.098 -0.044 -0.534 0.142 0.086 -0.011 RESID 283 (K): -3.455 0.080 ----- -0.779 0.946 -0.197 RESID 284 (G): ----- ----- 0.781 0.472 ----- ----- RESID 285 (L): -1.514 0.065 2.362 -0.366 1.423 0.067 RESID 286 (F): -0.652 -0.570 ----- 3.305 0.149 0.465 RESID 287 (P): ----- -0.282 ----- 0.966 0.282 ----- RESID 288 (F): ----- ----- -1.821 -1.470 -2.437 ----- RESID 289 (T): -6.100 -0.169 0.960 -3.058 1.261 -1.203 RESID 290 (H): 2.489 -0.505 1.580 1.632 -1.781 0.015 RESID 291 (V): -4.016 0.689 -1.447 -1.234 1.218 0.156 RESID 292 (K): -2.459 0.054 0.909 0.258 1.335 0.354 RESID 293 (I): 0.199 0.030 -0.407 0.120 -1.153 -0.010 RESID 294 (F): 1.901 0.057 0.778 -1.275 0.559 -0.308 RESID 295 (D): 1.398 0.752 ----- -3.846 0.269 0.690 RESID 296 (P): ----- 0.315 0.772 0.390 2.161 ----- RESID 297 (Q): 4.774 0.409 ----- 0.281 1.994 0.322 RESID 299 (P): ----- ----- 0.687 0.529 -0.651 ----- RESID 300 (D): -1.202 ----- 0.468 -1.372 -0.097 0.284 RESID 301 (E): -1.117 ----- ----- -1.162 2.520 -0.710 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 232 Average Difference: 0.440 +/- 3.298 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 198 Average Difference: 0.005 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 211 Average Difference: -0.109 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 2.235 ppm Count: 267 Average Difference: 0.281 +/- 2.221 ppm DATA CS_STAT_INFO CB RMS: 2.033 ppm Count: 242 Average Difference: -0.326 +/- 2.011 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 231 Average Difference: -0.103 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.855 -0.334 RESID 2 (S): CA 58.326 58.326 57.729 0.597 RESID 2 (S): CB 64.062 64.062 64.859 -0.797 RESID 3 (S): HA 4.465 4.465 4.293 0.172 RESID 3 (S): C 173.887 173.887 174.549 -0.662 RESID 3 (S): CA 58.374 58.374 59.657 -1.284 RESID 3 (S): CB 63.920 63.920 63.526 0.393 RESID 4 (A): N 124.755 124.755 125.088 -0.333 RESID 4 (A): HA 4.547 4.547 4.678 -0.131 RESID 4 (A): CA 52.737 52.737 51.770 0.967 RESID 4 (A): CB 19.636 19.636 18.705 0.931 RESID 4 (A): H 8.244 8.244 8.023 0.221 RESID 5 (R): N 120.383 120.383 124.641 -4.258 RESID 5 (R): HA 4.524 4.524 4.691 -0.167 RESID 5 (R): C 175.611 175.611 174.868 0.743 RESID 5 (R): CA 56.082 56.082 55.663 0.419 RESID 5 (R): CB 30.695 30.695 30.615 0.080 RESID 5 (R): H 8.727 8.727 8.550 0.177 RESID 6 (F): N 115.159 115.159 120.640 -5.481 RESID 6 (F): HA 4.786 4.786 4.785 0.001 RESID 6 (F): C 172.076 172.076 173.203 -1.127 RESID 6 (F): CA 56.640 56.640 55.755 0.885 RESID 6 (F): CB 40.378 40.378 40.785 -0.407 RESID 6 (F): H 7.536 7.536 7.878 -0.342 RESID 7 (D): N 121.846 121.846 121.401 0.445 RESID 7 (D): HA 4.846 4.846 4.779 0.067 RESID 7 (D): CA 52.327 52.327 53.702 -1.375 RESID 7 (D): CB 41.298 41.298 41.525 -0.227 RESID 7 (D): H 9.062 9.062 8.711 0.351 RESID 8 (S): HA 3.950 3.950 4.334 -0.384 RESID 8 (S): C 174.705 174.705 175.189 -0.484 RESID 8 (S): CA 61.937 61.937 60.129 1.808 RESID 8 (S): CB 62.260 62.260 63.251 -0.991 RESID 9 (S): N 114.373 114.373 114.807 -0.434 RESID 9 (S): HA 4.529 4.529 4.795 -0.266 RESID 9 (S): C 175.089 175.089 173.820 1.269 RESID 9 (S): CA 59.851 59.851 58.226 1.625 RESID 9 (S): CB 64.246 64.246 63.941 0.305 RESID 9 (S): H 8.722 8.722 8.061 0.661 RESID 10 (D): N 121.818 121.818 123.765 -1.947 RESID 10 (D): HA 4.730 4.730 4.548 0.182 RESID 10 (D): C 174.455 174.455 176.988 -2.533 RESID 10 (D): CA 52.432 52.432 54.948 -2.516 RESID 10 (D): CB 39.607 39.607 41.229 -1.622 RESID 10 (D): H 7.600 7.600 8.172 -0.572 RESID 11 (R): N 125.238 125.238 126.457 -1.219 RESID 11 (R): HA 1.936 1.936 3.021 -1.085 RESID 11 (R): C 176.916 176.916 177.292 -0.376 RESID 11 (R): CA 57.451 57.451 58.187 -0.736 RESID 11 (R): CB 43.014 43.014 29.733 13.281 RESID 11 (R): H 7.739 7.739 8.086 -0.347 RESID 12 (S): N 112.065 112.065 112.114 -0.049 RESID 12 (S): HA 4.695 4.695 4.263 0.432 RESID 12 (S): C 175.092 175.092 174.609 0.483 RESID 12 (S): CA 60.785 60.785 60.156 0.629 RESID 12 (S): CB 62.889 62.889 62.209 0.680 RESID 12 (S): H 7.888 7.888 8.218 -0.330 RESID 13 (A): N 122.249 122.249 123.842 -1.593 RESID 13 (A): HA 4.216 4.216 4.495 -0.279 RESID 13 (A): C 178.069 178.069 177.241 0.828 RESID 13 (A): CA 53.562 53.562 53.957 -0.395 RESID 13 (A): CB 19.339 19.339 19.532 -0.192 RESID 13 (A): H 7.418 7.418 7.671 -0.253 RESID 14 (W): N 107.433 107.433 111.857 -4.424 RESID 14 (W): HA 4.785 4.785 4.651 0.134 RESID 14 (W): C 175.286 175.286 175.746 -0.460 RESID 14 (W): CA 55.212 55.212 55.082 0.130 RESID 14 (W): CB 32.776 32.776 31.110 1.667 RESID 14 (W): H 6.273 6.273 6.883 -0.610 RESID 15 (Y): N 122.315 122.315 124.650 -2.335 RESID 15 (Y): HA 5.436 5.436 4.640 0.796 RESID 15 (Y): C 175.325 175.325 174.438 0.887 RESID 15 (Y): CA 56.609 56.609 58.634 -2.025 RESID 15 (Y): CB 36.940 36.940 37.323 -0.383 RESID 15 (Y): H 8.221 8.221 7.591 0.630 RESID 16 (M): N 126.031 126.031 126.132 -0.101 RESID 16 (M): HA 4.462 4.462 4.316 0.146 RESID 16 (M): CA 53.046 53.046 53.380 -0.334 RESID 16 (M): CB 41.114 41.114 33.078 8.036 RESID 16 (M): H 8.989 8.989 8.500 0.489 RESID 17 (G): CA 45.803 45.803 45.528 0.275 RESID 18 (P): HA 4.675 4.675 4.569 0.106 RESID 18 (P): C 175.943 175.943 175.429 0.514 RESID 18 (P): CA 63.647 63.647 63.739 -0.092 RESID 18 (P): CB 29.276 29.276 30.583 -1.307 RESID 19 (V): N 126.159 126.159 122.329 3.830 RESID 19 (V): HA 4.011 4.011 4.437 -0.426 RESID 19 (V): C 175.812 175.812 175.733 0.079 RESID 19 (V): CA 62.355 62.355 61.262 1.093 RESID 19 (V): CB 33.468 33.468 33.898 -0.430 RESID 19 (V): H 7.851 7.851 7.700 0.151 RESID 20 (S): N 123.950 123.950 110.627 13.323 RESID 20 (S): HA 4.453 4.453 4.387 0.066 RESID 20 (S): CA 57.631 57.631 57.802 -0.171 RESID 20 (S): CB 65.951 65.951 64.289 1.662 RESID 20 (S): H 8.800 8.800 7.899 0.901 RESID 21 (R): N 123.461 123.461 123.439 0.022 RESID 21 (R): HA 3.489 3.489 3.971 -0.482 RESID 21 (R): C 178.164 178.164 177.797 0.367 RESID 21 (R): CA 60.025 60.025 59.418 0.607 RESID 21 (R): CB 30.334 30.334 30.038 0.296 RESID 21 (R): H 9.307 9.307 8.815 0.492 RESID 22 (Q): N 116.591 116.591 116.890 -0.299 RESID 22 (Q): HA 4.008 4.008 4.084 -0.076 RESID 22 (Q): CA 59.095 59.095 58.716 0.379 RESID 22 (Q): CB 29.249 29.249 28.364 0.885 RESID 22 (Q): H 8.394 8.394 8.260 0.134 RESID 23 (E): N 122.191 122.191 120.253 1.938 RESID 23 (E): HA 4.037 4.037 4.193 -0.156 RESID 23 (E): C 178.986 178.986 178.263 0.723 RESID 23 (E): CA 59.081 59.081 58.008 1.073 RESID 23 (E): CB 31.896 31.896 29.480 2.416 RESID 23 (E): H 8.106 8.106 8.240 -0.134 RESID 24 (A): N 121.964 121.964 122.045 -0.081 RESID 24 (A): HA 3.762 3.762 3.997 -0.235 RESID 24 (A): C 178.653 178.653 179.883 -1.230 RESID 24 (A): CA 55.480 55.480 55.185 0.295 RESID 24 (A): CB 18.049 18.049 18.265 -0.216 RESID 24 (A): H 8.732 8.732 8.418 0.314 RESID 25 (Q): N 116.229 116.229 117.063 -0.834 RESID 25 (Q): HA 3.950 3.950 4.164 -0.214 RESID 25 (Q): C 177.442 177.442 178.846 -1.404 RESID 25 (Q): CA 59.651 59.651 58.660 0.991 RESID 25 (Q): CB 29.308 29.308 28.404 0.905 RESID 25 (Q): H 8.391 8.391 8.020 0.371 RESID 26 (T): N 115.105 115.105 113.935 1.170 RESID 26 (T): HA 3.920 3.920 4.223 -0.303 RESID 26 (T): C 176.835 176.835 176.400 0.435 RESID 26 (T): CA 66.335 66.335 63.927 2.408 RESID 26 (T): CB 68.876 68.876 68.691 0.185 RESID 26 (T): H 8.223 8.223 7.603 0.620 RESID 27 (R): N 119.096 119.096 118.526 0.570 RESID 27 (R): HA 4.047 4.047 4.210 -0.163 RESID 27 (R): C 177.245 177.245 176.710 0.535 RESID 27 (R): CA 58.528 58.528 58.407 0.121 RESID 27 (R): CB 30.184 30.184 30.670 -0.486 RESID 27 (R): H 8.093 8.093 7.809 0.284 RESID 28 (L): N 114.602 114.602 115.324 -0.722 RESID 28 (L): HA 4.325 4.325 4.493 -0.168 RESID 28 (L): C 177.197 177.197 176.208 0.989 RESID 28 (L): CA 55.143 55.143 53.844 1.299 RESID 28 (L): CB 44.902 44.902 42.997 1.905 RESID 28 (L): H 7.438 7.438 7.251 0.187 RESID 29 (Q): N 121.312 121.312 121.106 0.206 RESID 29 (Q): HA 3.856 3.856 4.279 -0.423 RESID 29 (Q): C 178.048 178.048 176.492 1.556 RESID 29 (Q): CA 57.691 57.691 56.116 1.575 RESID 29 (Q): CB 27.293 27.293 28.031 -0.738 RESID 29 (Q): H 8.250 8.250 7.446 0.804 RESID 30 (G): N 116.768 116.768 115.244 1.524 RESID 30 (G): C 174.914 174.914 174.538 0.376 RESID 30 (G): CA 45.491 45.491 45.429 0.062 RESID 30 (G): H 9.135 9.135 8.568 0.567 RESID 31 (Q): N 117.979 117.979 118.212 -0.233 RESID 31 (Q): HA 4.329 4.329 4.507 -0.178 RESID 31 (Q): C 177.174 177.174 177.257 -0.083 RESID 31 (Q): CA 53.910 53.910 54.822 -0.912 RESID 31 (Q): CB 29.574 29.574 29.818 -0.244 RESID 31 (Q): H 7.695 7.695 7.463 0.232 RESID 32 (R): N 123.918 123.918 119.182 4.736 RESID 32 (R): HA 3.940 3.940 4.083 -0.143 RESID 32 (R): C 175.810 175.810 176.546 -0.736 RESID 32 (R): CA 56.770 56.770 56.851 -0.081 RESID 32 (R): CB 30.074 30.074 30.484 -0.410 RESID 32 (R): H 8.955 8.955 8.548 0.407 RESID 33 (H): N 122.248 122.248 121.242 1.006 RESID 33 (H): HA 4.627 4.627 4.878 -0.251 RESID 33 (H): C 177.089 177.089 176.346 0.743 RESID 33 (H): CA 55.858 55.858 55.826 0.032 RESID 33 (H): CB 28.648 28.648 30.387 -1.739 RESID 33 (H): H 8.302 8.302 8.067 0.235 RESID 34 (G): N 109.518 109.518 112.852 -3.334 RESID 34 (G): C 176.730 176.730 173.606 3.124 RESID 34 (G): CA 45.967 45.967 44.925 1.042 RESID 34 (G): H 9.496 9.496 9.155 0.341 RESID 35 (M): N 125.193 125.193 122.376 2.817 RESID 35 (M): HA 5.750 5.750 5.846 -0.096 RESID 35 (M): C 174.388 174.388 175.021 -0.633 RESID 35 (M): CA 55.762 55.762 56.204 -0.442 RESID 35 (M): CB 32.706 32.706 34.588 -1.882 RESID 35 (M): H 8.359 8.359 7.298 1.061 RESID 36 (F): N 123.311 123.311 117.241 6.070 RESID 36 (F): HA 5.985 5.985 5.767 0.218 RESID 36 (F): C 172.140 172.140 172.800 -0.660 RESID 36 (F): CA 55.755 55.755 55.580 0.175 RESID 36 (F): CB 45.197 45.197 42.664 2.533 RESID 36 (F): H 8.261 8.261 7.816 0.445 RESID 37 (L): N 114.652 114.652 116.265 -1.613 RESID 37 (L): HA 4.489 4.489 5.194 -0.705 RESID 37 (L): C 174.033 174.033 174.927 -0.894 RESID 37 (L): CA 55.382 55.382 54.611 0.771 RESID 37 (L): CB 44.791 44.791 45.780 -0.989 RESID 37 (L): H 9.292 9.292 9.311 -0.019 RESID 38 (V): N 121.009 121.009 122.511 -1.502 RESID 38 (V): HA 5.504 5.504 5.021 0.483 RESID 38 (V): C 173.581 173.581 175.514 -1.933 RESID 38 (V): CA 61.316 61.316 61.598 -0.282 RESID 38 (V): CB 33.302 33.302 32.900 0.402 RESID 38 (V): H 8.991 8.991 8.576 0.415 RESID 39 (R): N 124.863 124.863 127.310 -2.447 RESID 39 (R): HA 5.444 5.444 4.882 0.562 RESID 39 (R): C 175.772 175.772 175.132 0.640 RESID 39 (R): CA 52.558 52.558 52.270 0.287 RESID 39 (R): CB 34.980 34.980 31.639 3.341 RESID 39 (R): H 9.569 9.569 8.403 1.166 RESID 40 (D): N 122.330 122.330 120.515 1.815 RESID 40 (D): HA 4.785 4.785 4.947 -0.162 RESID 40 (D): C 176.332 176.332 176.089 0.243 RESID 40 (D): CA 55.334 55.334 56.182 -0.848 RESID 40 (D): CB 40.650 40.650 41.448 -0.798 RESID 40 (D): H 8.413 8.413 8.306 0.107 RESID 41 (S): N 114.363 114.363 119.739 -5.376 RESID 41 (S): HA 4.506 4.506 4.401 0.105 RESID 41 (S): CA 57.525 57.525 59.091 -1.566 RESID 41 (S): CB 63.706 63.706 63.649 0.057 RESID 41 (S): H 7.791 7.791 8.192 -0.401 RESID 42 (S): N 126.932 126.932 121.939 4.993 RESID 42 (S): HA 4.410 4.410 4.558 -0.148 RESID 42 (S): CA 60.362 60.362 60.319 0.043 RESID 42 (S): CB 63.707 63.707 63.232 0.475 RESID 42 (S): H 10.519 10.519 8.786 1.733 RESID 43 (T): HA 4.097 4.097 4.481 -0.384 RESID 43 (T): CA 64.722 64.722 62.109 2.613 RESID 43 (T): CB 69.439 69.439 70.481 -1.042 RESID 44 (C): HA 5.100 5.100 5.308 -0.208 RESID 44 (C): CA 51.779 51.779 55.644 -3.865 RESID 44 (C): CB 41.314 41.314 29.167 12.147 RESID 45 (P): HA 4.278 4.278 4.215 0.063 RESID 45 (P): C 178.127 178.127 177.849 0.278 RESID 45 (P): CA 64.151 64.151 64.329 -0.177 RESID 45 (P): CB 31.596 31.596 31.424 0.172 RESID 46 (G): N 114.947 114.947 112.789 2.158 RESID 46 (G): C 174.701 174.701 174.047 0.654 RESID 46 (G): CA 45.225 45.225 45.076 0.149 RESID 46 (G): H 8.812 8.812 8.854 -0.042 RESID 47 (D): N 120.862 120.862 121.467 -0.605 RESID 47 (D): HA 5.235 5.235 4.778 0.457 RESID 47 (D): C 176.480 176.480 175.342 1.138 RESID 47 (D): CA 53.591 53.591 53.891 -0.300 RESID 47 (D): CB 41.707 41.707 42.157 -0.450 RESID 47 (D): H 7.997 7.997 7.649 0.348 RESID 48 (Y): N 118.473 118.473 116.095 2.378 RESID 48 (Y): HA 5.431 5.431 5.256 0.175 RESID 48 (Y): C 173.783 173.783 175.823 -2.040 RESID 48 (Y): CA 56.891 56.891 56.483 0.408 RESID 48 (Y): CB 43.274 43.274 43.213 0.061 RESID 48 (Y): H 8.892 8.892 8.979 -0.087 RESID 49 (V): N 119.105 119.105 119.386 -0.281 RESID 49 (V): HA 4.800 4.800 4.585 0.215 RESID 49 (V): C 174.397 174.397 174.422 -0.025 RESID 49 (V): CA 61.439 61.439 61.924 -0.485 RESID 49 (V): CB 35.388 35.388 34.544 0.845 RESID 49 (V): H 9.661 9.661 8.748 0.913 RESID 50 (L): N 129.599 129.599 131.116 -1.517 RESID 50 (L): HA 5.033 5.033 5.049 -0.016 RESID 50 (L): C 175.001 175.001 175.297 -0.296 RESID 50 (L): CA 53.352 53.352 53.924 -0.572 RESID 50 (L): CB 44.062 44.062 42.276 1.786 RESID 50 (L): H 9.405 9.405 9.222 0.183 RESID 51 (S): N 126.895 126.895 124.542 2.353 RESID 51 (S): HA 5.731 5.731 5.258 0.473 RESID 51 (S): C 173.094 173.094 173.656 -0.562 RESID 51 (S): CA 58.834 58.834 57.572 1.262 RESID 51 (S): CB 64.977 64.977 64.122 0.855 RESID 51 (S): H 9.094 9.094 9.362 -0.268 RESID 52 (V): N 121.777 121.777 125.302 -3.525 RESID 52 (V): HA 5.066 5.066 4.623 0.443 RESID 52 (V): C 174.573 174.573 174.570 0.003 RESID 52 (V): CA 59.535 59.535 60.794 -1.259 RESID 52 (V): CB 36.834 36.834 35.630 1.204 RESID 52 (V): H 8.816 8.816 8.801 0.015 RESID 53 (S): N 120.489 120.489 122.472 -1.983 RESID 53 (S): HA 4.811 4.811 4.622 0.189 RESID 53 (S): C 174.065 174.065 172.777 1.288 RESID 53 (S): CA 57.496 57.496 57.743 -0.247 RESID 53 (S): CB 62.623 62.623 63.260 -0.637 RESID 53 (S): H 8.780 8.780 9.140 -0.360 RESID 54 (E): N 132.020 132.020 127.418 4.602 RESID 54 (E): HA 4.250 4.250 4.152 0.098 RESID 54 (E): C 175.387 175.387 175.508 -0.121 RESID 54 (E): CA 56.999 56.999 55.474 1.524 RESID 54 (E): CB 32.556 32.556 34.036 -1.480 RESID 54 (E): H 8.472 8.472 7.670 0.802 RESID 55 (N): N 126.517 126.517 117.854 8.663 RESID 55 (N): HA 4.220 4.220 4.451 -0.231 RESID 55 (N): C 174.546 174.546 174.641 -0.095 RESID 55 (N): CA 54.770 54.770 54.265 0.505 RESID 55 (N): CB 37.314 37.314 37.359 -0.045 RESID 55 (N): H 8.853 8.853 8.246 0.607 RESID 56 (S): N 112.009 112.009 110.888 1.121 RESID 56 (S): HA 4.334 4.334 4.091 0.243 RESID 56 (S): C 173.354 173.354 172.790 0.564 RESID 56 (S): CA 59.966 59.966 59.564 0.402 RESID 56 (S): CB 62.242 62.242 62.218 0.024 RESID 56 (S): H 10.418 10.418 8.071 2.347 RESID 57 (R): N 121.764 121.764 119.006 2.758 RESID 57 (R): HA 5.167 5.167 4.382 0.785 RESID 57 (R): C 174.983 174.983 173.832 1.151 RESID 57 (R): CA 54.550 54.550 55.024 -0.474 RESID 57 (R): CB 31.886 31.886 31.387 0.499 RESID 57 (R): H 8.097 8.097 8.209 -0.112 RESID 58 (V): N 121.866 121.866 122.912 -1.046 RESID 58 (V): HA 4.768 4.768 4.256 0.512 RESID 58 (V): C 175.388 175.388 175.867 -0.479 RESID 58 (V): CA 61.818 61.818 62.503 -0.685 RESID 58 (V): CB 34.135 34.135 31.044 3.091 RESID 58 (V): H 8.081 8.081 8.070 0.011 RESID 59 (S): N 124.445 124.445 123.990 0.455 RESID 59 (S): HA 4.462 4.462 4.157 0.305 RESID 59 (S): C 172.185 172.185 173.214 -1.029 RESID 59 (S): CA 56.629 56.629 58.781 -2.152 RESID 59 (S): CB 66.218 66.218 63.362 2.856 RESID 59 (S): H 9.082 9.082 8.220 0.862 RESID 60 (H): N 121.224 121.224 125.875 -4.651 RESID 60 (H): HA 4.885 4.885 4.754 0.131 RESID 60 (H): C 174.674 174.674 174.162 0.512 RESID 60 (H): CA 54.900 54.900 55.190 -0.290 RESID 60 (H): CB 32.331 32.331 29.803 2.528 RESID 60 (H): H 8.331 8.331 8.520 -0.189 RESID 61 (Y): N 124.780 124.780 124.397 0.383 RESID 61 (Y): HA 4.655 4.655 4.755 -0.100 RESID 61 (Y): CA 57.409 57.409 56.347 1.062 RESID 61 (Y): CB 39.785 39.785 38.101 1.684 RESID 61 (Y): H 9.273 9.273 9.244 0.029 RESID 62 (I): HA 4.298 4.298 4.379 -0.081 RESID 62 (I): C 174.817 174.817 175.357 -0.540 RESID 62 (I): CA 61.908 61.908 61.687 0.221 RESID 62 (I): CB 38.321 38.321 38.875 -0.554 RESID 63 (I): N 128.552 128.552 128.599 -0.047 RESID 63 (I): HA 4.788 4.788 4.710 0.078 RESID 63 (I): C 175.982 175.982 175.063 0.919 RESID 63 (I): CA 59.629 59.629 59.942 -0.313 RESID 63 (I): CB 39.747 39.747 38.623 1.124 RESID 63 (I): H 9.155 9.155 8.773 0.382 RESID 64 (N): N 123.240 123.240 127.966 -4.726 RESID 64 (N): HA 4.857 4.857 5.270 -0.413 RESID 64 (N): C 175.324 175.324 174.321 1.003 RESID 64 (N): CA 53.736 53.736 53.270 0.466 RESID 64 (N): CB 41.531 41.531 40.157 1.374 RESID 64 (N): H 9.379 9.379 8.938 0.441 RESID 65 (S): N 121.157 121.157 118.772 2.385 RESID 65 (S): HA 4.548 4.548 4.692 -0.144 RESID 65 (S): C 174.328 174.328 174.765 -0.437 RESID 65 (S): CA 58.306 58.306 58.229 0.077 RESID 65 (S): CB 62.878 62.878 62.717 0.161 RESID 65 (S): H 9.195 9.195 9.237 -0.042 RESID 66 (L): N 127.417 127.417 128.756 -1.339 RESID 66 (L): HA 4.605 4.605 4.579 0.026 RESID 66 (L): CA 52.888 52.888 53.423 -0.535 RESID 66 (L): CB 41.799 41.799 41.392 0.407 RESID 66 (L): H 8.143 8.143 8.643 -0.500 RESID 68 (N): HA 4.386 4.386 4.616 -0.230 RESID 68 (N): C 174.487 174.487 175.390 -0.903 RESID 68 (N): CA 53.365 53.365 53.449 -0.084 RESID 68 (N): CB 36.778 36.778 37.690 -0.912 RESID 69 (R): N 111.329 111.329 113.081 -1.752 RESID 69 (R): HA 3.876 3.876 3.805 0.071 RESID 69 (R): CA 57.393 57.393 57.260 0.133 RESID 69 (R): CB 26.665 26.665 27.179 -0.514 RESID 69 (R): H 8.191 8.191 7.967 0.224 RESID 70 (R): N 116.120 116.120 115.817 0.303 RESID 70 (R): HA 4.556 4.556 4.777 -0.221 RESID 70 (R): C 174.882 174.882 174.158 0.724 RESID 70 (R): CA 55.509 55.509 53.648 1.861 RESID 70 (R): CB 31.771 31.771 33.854 -2.083 RESID 70 (R): H 6.667 6.667 7.191 -0.524 RESID 71 (F): N 116.313 116.313 118.132 -1.819 RESID 71 (F): HA 5.540 5.540 5.664 -0.124 RESID 71 (F): C 174.391 174.391 175.340 -0.949 RESID 71 (F): CA 57.528 57.528 55.930 1.598 RESID 71 (F): CB 44.115 44.115 41.742 2.373 RESID 71 (F): H 8.700 8.700 8.191 0.509 RESID 72 (K): N 122.770 122.770 126.350 -3.580 RESID 72 (K): HA 5.483 5.483 4.873 0.610 RESID 72 (K): C 173.923 173.923 175.278 -1.355 RESID 72 (K): CA 54.855 54.855 55.278 -0.423 RESID 72 (K): CB 37.710 37.710 34.971 2.739 RESID 72 (K): H 9.138 9.138 8.538 0.600 RESID 73 (I): N 124.576 124.576 129.684 -5.108 RESID 73 (I): HA 4.955 4.955 4.902 0.053 RESID 73 (I): C 175.728 175.728 175.901 -0.173 RESID 73 (I): CA 58.935 58.935 60.045 -1.110 RESID 73 (I): CB 40.965 40.965 38.574 2.391 RESID 73 (I): H 8.826 8.826 8.637 0.189 RESID 74 (G): N 118.718 118.718 118.775 -0.057 RESID 74 (G): C 174.436 174.436 174.964 -0.528 RESID 74 (G): CA 47.401 47.401 45.637 1.764 RESID 74 (G): H 9.317 9.317 9.075 0.242 RESID 75 (D): N 125.691 125.691 118.537 7.154 RESID 75 (D): HA 4.713 4.713 4.167 0.546 RESID 75 (D): C 175.841 175.841 175.199 0.642 RESID 75 (D): CA 53.815 53.815 56.896 -3.081 RESID 75 (D): CB 41.288 41.288 40.284 1.004 RESID 75 (D): H 8.665 8.665 8.833 -0.168 RESID 76 (Q): N 120.368 120.368 121.950 -1.582 RESID 76 (Q): C 173.630 173.630 174.457 -0.827 RESID 76 (Q): CA 54.254 54.254 54.972 -0.718 RESID 76 (Q): CB 31.248 31.248 29.264 1.984 RESID 76 (Q): H 8.289 8.289 7.835 0.454 RESID 77 (E): N 120.435 120.435 124.250 -3.815 RESID 77 (E): C 175.484 175.484 175.197 0.287 RESID 77 (E): CA 54.203 54.203 55.344 -1.141 RESID 77 (E): CB 33.141 33.141 30.626 2.515 RESID 77 (E): H 7.732 7.732 8.195 -0.463 RESID 78 (F): N 117.911 117.911 122.877 -4.966 RESID 78 (F): HA 4.659 4.659 4.647 0.012 RESID 78 (F): C 175.673 175.673 175.705 -0.032 RESID 78 (F): CA 57.160 57.160 56.836 0.324 RESID 78 (F): CB 45.405 45.405 41.400 4.005 RESID 78 (F): H 9.235 9.235 8.332 0.903 RESID 79 (D): N 119.296 119.296 118.391 0.905 RESID 79 (D): HA 4.462 4.462 4.689 -0.227 RESID 79 (D): C 174.482 174.482 175.238 -0.756 RESID 79 (D): CA 56.629 56.629 56.216 0.413 RESID 79 (D): CB 41.697 41.697 41.365 0.332 RESID 79 (D): H 9.187 9.187 8.914 0.273 RESID 80 (H): N 107.631 107.631 110.083 -2.452 RESID 80 (H): HA 5.022 5.022 5.079 -0.057 RESID 80 (H): C 174.626 174.626 175.237 -0.611 RESID 80 (H): CA 54.223 54.223 54.761 -0.538 RESID 80 (H): CB 32.205 32.205 31.356 0.849 RESID 80 (H): H 7.200 7.200 7.110 0.090 RESID 81 (L): N 120.710 120.710 120.917 -0.207 RESID 81 (L): HA 3.804 3.804 4.165 -0.361 RESID 81 (L): CA 58.709 58.709 60.151 -1.442 RESID 81 (L): CB 39.646 39.646 40.299 -0.653 RESID 81 (L): H 8.886 8.886 9.238 -0.352 RESID 82 (P): HA 4.020 4.020 4.425 -0.405 RESID 82 (P): C 175.619 175.619 176.188 -0.569 RESID 82 (P): CA 67.025 67.025 64.347 2.679 RESID 82 (P): CB 30.962 30.962 30.880 0.082 RESID 83 (A): N 124.281 124.281 118.851 5.430 RESID 83 (A): HA 4.019 4.019 4.215 -0.196 RESID 83 (A): C 179.709 179.709 178.683 1.026 RESID 83 (A): CA 54.985 54.985 53.588 1.397 RESID 83 (A): CB 18.425 18.425 18.645 -0.220 RESID 83 (A): H 8.527 8.527 7.502 1.025 RESID 84 (L): N 122.960 122.960 117.875 5.085 RESID 84 (L): HA 1.917 1.917 3.052 -1.135 RESID 84 (L): C 177.652 177.652 178.048 -0.396 RESID 84 (L): CA 58.261 58.261 57.106 1.155 RESID 84 (L): CB 42.544 42.544 41.089 1.455 RESID 84 (L): H 6.982 6.982 7.209 -0.227 RESID 85 (L): N 117.940 117.940 117.727 0.213 RESID 85 (L): HA 3.463 3.463 3.857 -0.394 RESID 85 (L): C 178.809 178.809 177.954 0.855 RESID 85 (L): CA 57.522 57.522 56.730 0.792 RESID 85 (L): CB 41.242 41.242 41.272 -0.030 RESID 85 (L): H 7.773 7.773 7.488 0.285 RESID 86 (E): N 115.762 115.762 117.751 -1.989 RESID 86 (E): HA 3.540 3.540 4.065 -0.525 RESID 86 (E): C 180.228 180.228 178.555 1.673 RESID 86 (E): CA 58.943 58.943 58.178 0.765 RESID 86 (E): CB 29.561 29.561 29.792 -0.231 RESID 86 (E): H 8.300 8.300 7.079 1.221 RESID 87 (F): N 121.135 121.135 121.680 -0.545 RESID 87 (F): HA 4.122 4.122 4.186 -0.064 RESID 87 (F): C 179.497 179.497 177.100 2.397 RESID 87 (F): CA 62.090 62.090 60.320 1.770 RESID 87 (F): CB 40.103 40.103 39.316 0.788 RESID 87 (F): H 7.717 7.717 7.413 0.304 RESID 88 (Y): N 116.579 116.579 116.706 -0.127 RESID 88 (Y): HA 4.933 4.933 4.290 0.643 RESID 88 (Y): C 174.799 174.799 176.625 -1.826 RESID 88 (Y): CA 61.333 61.333 58.693 2.640 RESID 88 (Y): CB 36.539 36.539 37.187 -0.648 RESID 88 (Y): H 7.478 7.478 7.692 -0.214 RESID 89 (K): N 117.737 117.737 119.758 -2.021 RESID 89 (K): HA 4.466 4.466 4.042 0.424 RESID 89 (K): C 178.417 178.417 177.036 1.381 RESID 89 (K): CA 59.486 59.486 58.430 1.056 RESID 89 (K): CB 34.523 34.523 32.442 2.081 RESID 89 (K): H 7.505 7.505 7.475 0.030 RESID 90 (I): N 110.972 110.972 110.320 0.652 RESID 90 (I): HA 4.181 4.181 4.135 0.046 RESID 90 (I): C 174.571 174.571 175.693 -1.122 RESID 90 (I): CA 60.516 60.516 61.436 -0.920 RESID 90 (I): CB 39.979 39.979 38.414 1.565 RESID 90 (I): H 6.710 6.710 7.128 -0.418 RESID 91 (H): N 119.479 119.479 120.233 -0.754 RESID 91 (H): HA 4.357 4.357 4.365 -0.008 RESID 91 (H): C 172.751 172.751 174.505 -1.754 RESID 91 (H): CA 55.066 55.066 57.313 -2.247 RESID 91 (H): CB 29.756 29.756 31.556 -1.800 RESID 91 (H): H 7.460 7.460 7.507 -0.047 RESID 92 (Y): N 117.642 117.642 114.057 3.585 RESID 92 (Y): HA 4.131 4.131 4.429 -0.298 RESID 92 (Y): C 177.348 177.348 175.508 1.840 RESID 92 (Y): CA 58.627 58.627 58.829 -0.202 RESID 92 (Y): CB 39.481 39.481 36.912 2.569 RESID 92 (Y): H 8.067 8.067 7.317 0.750 RESID 93 (L): N 123.560 123.560 121.976 1.584 RESID 93 (L): HA 4.104 4.104 4.364 -0.260 RESID 93 (L): C 175.610 175.610 176.737 -1.127 RESID 93 (L): CA 56.381 56.381 55.466 0.915 RESID 93 (L): CB 38.896 38.896 42.391 -3.495 RESID 93 (L): H 7.907 7.907 8.328 -0.421 RESID 94 (D): N 118.194 118.194 116.357 1.837 RESID 94 (D): HA 4.940 4.940 4.812 0.128 RESID 94 (D): C 176.123 176.123 175.633 0.490 RESID 94 (D): CA 56.235 56.235 54.284 1.951 RESID 94 (D): CB 42.078 42.078 42.191 -0.113 RESID 94 (D): H 8.640 8.640 7.573 1.067 RESID 95 (T): N 105.073 105.073 112.279 -7.206 RESID 95 (T): HA 4.318 4.318 4.479 -0.161 RESID 95 (T): C 174.685 174.685 173.439 1.246 RESID 95 (T): CA 60.756 60.756 61.875 -1.119 RESID 95 (T): CB 71.058 71.058 69.168 1.890 RESID 95 (T): H 8.576 8.576 7.986 0.590 RESID 96 (T): N 116.817 116.817 115.682 1.135 RESID 96 (T): HA 5.129 5.129 4.792 0.337 RESID 96 (T): C 172.464 172.464 172.793 -0.329 RESID 96 (T): CA 60.762 60.762 60.108 0.655 RESID 96 (T): CB 71.425 71.425 70.766 0.659 RESID 96 (T): H 8.205 8.205 7.702 0.503 RESID 97 (T): N 114.324 114.324 113.586 0.738 RESID 97 (T): HA 5.128 5.128 4.469 0.659 RESID 97 (T): C 175.480 175.480 174.354 1.126 RESID 97 (T): CA 60.233 60.233 59.483 0.750 RESID 97 (T): CB 70.415 70.415 70.766 -0.351 RESID 97 (T): H 7.128 7.128 8.272 -1.144 RESID 98 (L): N 116.674 116.674 122.238 -5.564 RESID 98 (L): HA 4.075 4.075 4.025 0.050 RESID 98 (L): C 177.892 177.892 176.831 1.061 RESID 98 (L): CA 59.597 59.597 55.290 4.307 RESID 98 (L): CB 41.172 41.172 40.196 0.977 RESID 98 (L): H 8.743 8.743 8.092 0.651 RESID 99 (I): N 122.988 122.988 122.953 0.035 RESID 99 (I): HA 4.415 4.415 4.062 0.353 RESID 99 (I): C 175.055 175.055 175.927 -0.872 RESID 99 (I): CA 62.183 62.183 61.892 0.291 RESID 99 (I): CB 40.252 40.252 38.740 1.512 RESID 99 (I): H 8.998 8.998 8.213 0.785 RESID 100 (E): N 114.067 114.067 116.132 -2.065 RESID 100 (E): CA 52.910 52.910 53.388 -0.478 RESID 100 (E): CB 31.155 31.155 32.675 -1.520 RESID 100 (E): H 7.332 7.332 7.978 -0.646 RESID 101 (P): HA 4.952 4.952 3.620 1.332 RESID 101 (P): C 175.976 175.976 175.823 0.153 RESID 101 (P): CA 53.312 53.312 62.273 -8.961 RESID 101 (P): CB 31.598 31.598 32.020 -0.422 RESID 102 (A): N 125.968 125.968 123.063 2.905 RESID 102 (A): HA 4.516 4.516 4.358 0.158 RESID 102 (A): CA 49.852 49.852 49.893 -0.041 RESID 102 (A): CB 17.766 17.766 18.191 -0.425 RESID 102 (A): H 8.232 8.232 7.989 0.243 RESID 103 (P): HA 4.283 4.283 4.334 -0.051 RESID 103 (P): CA 62.435 62.435 63.154 -0.719 RESID 103 (P): CB 32.145 32.145 32.384 -0.239 RESID 104 (R): HA 4.004 4.004 4.225 -0.221 RESID 104 (R): CA 56.660 56.660 58.248 -1.588 RESID 106 (P): C 174.587 174.587 175.578 -0.991 RESID 106 (P): CA 57.867 57.867 62.827 -4.960 RESID 106 (P): CB 31.942 31.942 30.531 1.411 RESID 107 (S): N 121.280 121.280 118.845 2.435 RESID 107 (S): CA 61.772 61.772 59.816 1.956 RESID 107 (S): CB 63.234 63.234 62.221 1.014 RESID 107 (S): H 8.132 8.132 8.354 -0.222 RESID 109 (P): C 177.129 177.129 175.511 1.618 RESID 109 (P): CA 62.638 62.638 63.407 -0.769 RESID 109 (P): CB 30.970 30.970 31.147 -0.177 RESID 110 (M): N 120.772 120.772 122.647 -1.875 RESID 110 (M): C 176.892 176.892 176.406 0.486 RESID 110 (M): CA 55.310 55.310 55.095 0.215 RESID 110 (M): CB 32.202 32.202 35.544 -3.342 RESID 110 (M): H 8.430 8.430 8.132 0.298 RESID 111 (G): N 110.158 110.158 112.236 -2.078 RESID 111 (G): C 177.430 177.430 175.037 2.393 RESID 111 (G): CA 44.951 44.951 45.543 -0.592 RESID 111 (G): H 8.384 8.384 8.699 -0.315 RESID 112 (S): N 116.762 116.762 119.941 -3.179 RESID 112 (S): CA 55.948 55.948 57.713 -1.765 RESID 112 (S): CB 62.745 62.745 62.204 0.541 RESID 112 (S): H 8.161 8.161 8.303 -0.142 RESID 113 (V): C 176.083 176.083 175.999 0.084 RESID 114 (S): N 119.151 119.151 112.794 6.357 RESID 114 (S): C 173.638 173.638 173.349 0.289 RESID 114 (S): CA 58.005 58.005 56.948 1.057 RESID 114 (S): CB 63.169 63.169 62.737 0.432 RESID 114 (S): H 8.319 8.319 8.204 0.115 RESID 115 (A): N 126.914 126.914 125.794 1.120 RESID 115 (A): CA 51.561 51.561 49.398 2.163 RESID 115 (A): CB 17.714 17.714 18.979 -1.265 RESID 115 (A): H 8.197 8.197 7.306 0.891 RESID 119 (P): C 177.065 177.065 176.632 0.433 RESID 120 (T): N 113.976 113.976 118.862 -4.886 RESID 120 (T): C 174.461 174.461 173.005 1.456 RESID 120 (T): CA 61.215 61.215 63.437 -2.222 RESID 120 (T): CB 69.508 69.508 67.753 1.755 RESID 120 (T): H 8.138 8.138 8.130 0.008 RESID 121 (A): N 125.859 125.859 127.376 -1.517 RESID 121 (A): CA 52.281 52.281 51.799 0.482 RESID 121 (A): CB 18.623 18.623 21.073 -2.450 RESID 121 (A): H 8.272 8.272 7.947 0.325 RESID 122 (E): C 176.316 176.316 176.558 -0.242 RESID 123 (D): N 120.448 120.448 118.310 2.138 RESID 123 (D): C 175.906 175.906 175.768 0.138 RESID 123 (D): CA 54.167 54.167 56.631 -2.464 RESID 123 (D): CB 40.695 40.695 40.164 0.530 RESID 123 (D): H 8.181 8.181 8.737 -0.556 RESID 124 (N): N 118.207 118.207 114.876 3.331 RESID 124 (N): C 174.851 174.851 173.702 1.149 RESID 124 (N): CA 52.771 52.771 53.143 -0.372 RESID 124 (N): CB 38.304 38.304 39.292 -0.988 RESID 124 (N): H 8.307 8.307 8.194 0.113 RESID 125 (L): N 121.311 121.311 121.351 -0.040 RESID 125 (L): C 175.750 175.750 175.141 0.609 RESID 125 (L): CA 54.428 54.428 55.479 -1.051 RESID 125 (L): CB 41.350 41.350 39.262 2.088 RESID 125 (L): H 7.747 7.747 8.387 -0.640 RESID 126 (E): N 122.485 122.485 119.209 3.276 RESID 126 (E): C 174.008 174.008 173.941 0.067 RESID 126 (E): CA 54.855 54.855 56.526 -1.671 RESID 126 (E): CB 30.472 30.472 31.416 -0.944 RESID 126 (E): H 8.453 8.453 8.418 0.035 RESID 127 (Y): N 122.713 122.713 119.039 3.674 RESID 127 (Y): C 176.859 176.859 175.140 1.719 RESID 127 (Y): CA 56.528 56.528 56.816 -0.288 RESID 127 (Y): CB 40.982 40.982 41.245 -0.263 RESID 127 (Y): H 8.469 8.469 8.116 0.353 RESID 128 (V): N 112.432 112.432 121.876 -9.444 RESID 128 (V): C 173.150 173.150 174.356 -1.206 RESID 128 (V): CA 57.940 57.940 60.366 -2.426 RESID 128 (V): CB 34.935 34.935 36.435 -1.500 RESID 128 (V): H 9.078 9.078 9.218 -0.140 RESID 129 (R): N 120.373 120.373 120.023 0.350 RESID 129 (R): C 176.539 176.539 175.515 1.024 RESID 129 (R): CA 52.534 52.534 54.123 -1.589 RESID 129 (R): CB 32.942 32.942 34.058 -1.116 RESID 129 (R): H 9.010 9.010 8.153 0.857 RESID 130 (T): N 116.637 116.637 114.708 1.929 RESID 130 (T): CA 60.618 60.618 60.691 -0.072 RESID 130 (T): CB 69.170 69.170 70.331 -1.161 RESID 130 (T): H 9.045 9.045 9.593 -0.548 RESID 131 (L): N 122.910 122.910 123.148 -0.238 RESID 131 (L): C 175.269 175.269 177.090 -1.821 RESID 131 (L): CA 55.122 55.122 55.824 -0.702 RESID 131 (L): CB 43.108 43.108 42.628 0.480 RESID 131 (L): H 9.224 9.224 8.950 0.274 RESID 132 (Y): N 112.885 112.885 119.531 -6.646 RESID 132 (Y): C 173.818 173.818 175.397 -1.579 RESID 132 (Y): CA 54.230 54.230 58.663 -4.433 RESID 132 (Y): CB 42.672 42.672 40.928 1.744 RESID 132 (Y): H 7.284 7.284 7.734 -0.450 RESID 133 (D): N 118.003 118.003 119.814 -1.811 RESID 133 (D): C 175.779 175.779 174.048 1.731 RESID 133 (D): CA 54.351 54.351 55.316 -0.965 RESID 133 (D): CB 41.241 41.241 40.360 0.881 RESID 133 (D): H 8.399 8.399 8.528 -0.129 RESID 134 (F): N 121.081 121.081 123.311 -2.230 RESID 134 (F): CA 52.552 52.552 54.322 -1.770 RESID 134 (F): CB 41.217 41.217 41.426 -0.209 RESID 134 (F): H 8.797 8.797 7.266 1.531 RESID 136 (G): C 171.616 171.616 174.401 -2.785 RESID 137 (N): N 119.394 119.394 116.756 2.638 RESID 137 (N): C 174.500 174.500 173.586 0.914 RESID 137 (N): CA 44.670 44.670 54.528 -9.858 RESID 137 (N): H 9.477 9.477 8.265 1.212 RESID 138 (D): N 120.608 120.608 118.948 1.660 RESID 138 (D): C 176.987 176.987 174.826 2.161 RESID 138 (D): CA 52.992 52.992 52.741 0.251 RESID 138 (D): H 8.216 8.216 7.758 0.458 RESID 139 (A): N 124.371 124.371 121.079 3.292 RESID 139 (A): C 178.472 178.472 177.266 1.206 RESID 139 (A): CA 54.513 54.513 53.260 1.253 RESID 139 (A): CB 18.045 18.045 19.216 -1.171 RESID 139 (A): H 8.565 8.565 8.549 0.016 RESID 140 (E): N 115.022 115.022 116.602 -1.580 RESID 140 (E): C 177.027 177.027 175.327 1.700 RESID 140 (E): CA 56.181 56.181 56.788 -0.607 RESID 140 (E): CB 28.619 28.619 31.733 -3.114 RESID 140 (E): H 8.616 8.616 8.458 0.158 RESID 141 (D): N 121.913 121.913 120.062 1.851 RESID 141 (D): C 175.923 175.923 174.723 1.200 RESID 141 (D): CA 54.736 54.736 53.280 1.456 RESID 141 (D): CB 41.305 41.305 42.743 -1.438 RESID 141 (D): H 7.636 7.636 8.127 -0.491 RESID 142 (L): N 127.651 127.651 125.683 1.968 RESID 142 (L): CA 50.955 50.955 51.992 -1.037 RESID 142 (L): CB 42.343 42.343 44.175 -1.831 RESID 142 (L): H 9.479 9.479 8.112 1.367 RESID 143 (P): C 177.924 177.924 176.066 1.858 RESID 144 (F): N 114.483 114.483 121.750 -7.267 RESID 144 (F): C 175.055 175.055 175.068 -0.013 RESID 144 (F): CA 55.543 55.543 56.182 -0.639 RESID 144 (F): CB 40.581 40.581 40.530 0.051 RESID 144 (F): H 8.637 8.637 7.167 1.470 RESID 145 (K): N 121.342 121.342 117.165 4.177 RESID 145 (K): C 176.925 176.925 177.790 -0.865 RESID 145 (K): CA 53.043 53.043 53.654 -0.611 RESID 145 (K): CB 33.804 33.804 36.698 -2.894 RESID 145 (K): H 9.418 9.418 8.208 1.210 RESID 146 (K): N 123.378 123.378 121.725 1.653 RESID 146 (K): CA 57.883 57.883 56.412 1.471 RESID 146 (K): CB 32.008 32.008 29.918 2.090 RESID 146 (K): H 9.002 9.002 8.806 0.196 RESID 147 (G): C 174.315 174.315 173.389 0.926 RESID 148 (E): N 121.392 121.392 118.648 2.744 RESID 148 (E): C 174.998 174.998 175.362 -0.364 RESID 148 (E): CA 56.867 56.867 54.188 2.679 RESID 148 (E): CB 31.649 31.649 31.011 0.638 RESID 148 (E): H 7.937 7.937 7.711 0.226 RESID 149 (I): N 120.124 120.124 119.868 0.256 RESID 149 (I): C 176.647 176.647 174.527 2.120 RESID 149 (I): CA 58.621 58.621 60.280 -1.659 RESID 149 (I): CB 36.952 36.952 39.883 -2.932 RESID 149 (I): H 8.346 8.346 8.339 0.007 RESID 150 (L): N 126.950 126.950 126.054 0.896 RESID 150 (L): CA 51.967 51.967 52.966 -0.999 RESID 150 (L): CB 44.182 44.182 45.895 -1.712 RESID 150 (L): H 8.988 8.988 9.246 -0.258 RESID 151 (V): C 175.670 175.670 175.642 0.028 RESID 152 (I): N 124.997 124.997 128.844 -3.847 RESID 152 (I): CA 58.331 58.331 59.670 -1.339 RESID 152 (I): CB 34.093 34.093 34.963 -0.870 RESID 152 (I): H 8.673 8.673 8.662 0.011 RESID 153 (I): N 124.710 124.710 126.873 -2.163 RESID 153 (I): C 176.264 176.264 175.031 1.233 RESID 154 (E): N 117.398 117.398 116.943 0.455 RESID 154 (E): C 173.959 173.959 174.037 -0.078 RESID 154 (E): CA 55.289 55.289 55.134 0.155 RESID 154 (E): CB 32.842 32.842 32.844 -0.002 RESID 154 (E): H 7.818 7.818 8.270 -0.452 RESID 155 (K): N 121.130 121.130 123.530 -2.400 RESID 155 (K): CA 53.022 53.022 52.521 0.501 RESID 155 (K): CB 32.663 32.663 32.840 -0.177 RESID 155 (K): H 8.654 8.654 8.517 0.137 RESID 157 (E): C 175.190 175.190 176.152 -0.962 RESID 157 (E): CA 53.785 53.785 54.487 -0.702 RESID 157 (E): CB 32.685 32.685 30.676 2.009 RESID 158 (E): N 117.425 117.425 120.664 -3.239 RESID 158 (E): C 178.600 178.600 178.202 0.398 RESID 158 (E): CA 59.044 59.044 59.140 -0.096 RESID 158 (E): CB 29.706 29.706 30.160 -0.454 RESID 158 (E): H 8.678 8.678 8.808 -0.130 RESID 159 (Q): N 110.925 110.925 117.508 -6.583 RESID 159 (Q): C 175.539 175.539 174.854 0.685 RESID 159 (Q): CA 54.942 54.942 56.764 -1.822 RESID 159 (Q): CB 28.572 28.572 29.181 -0.609 RESID 159 (Q): H 8.483 8.483 8.579 -0.096 RESID 160 (W): N 120.171 120.171 119.332 0.839 RESID 160 (W): C 173.444 173.444 175.110 -1.666 RESID 160 (W): CA 56.175 56.175 55.908 0.267 RESID 160 (W): CB 31.796 31.796 31.869 -0.073 RESID 160 (W): H 6.826 6.826 7.577 -0.751 RESID 161 (W): N 120.687 120.687 122.822 -2.135 RESID 161 (W): C 174.736 174.736 176.108 -1.372 RESID 161 (W): CA 51.889 51.889 54.350 -2.461 RESID 161 (W): CB 32.772 32.772 31.480 1.292 RESID 161 (W): H 8.462 8.462 9.564 -1.102 RESID 162 (S): N 115.691 115.691 120.049 -4.358 RESID 162 (S): C 174.320 174.320 173.265 1.055 RESID 162 (S): CA 57.011 57.011 58.430 -1.419 RESID 162 (S): CB 63.948 63.948 63.602 0.346 RESID 162 (S): H 8.830 8.830 9.085 -0.255 RESID 163 (A): N 130.630 130.630 128.339 2.291 RESID 163 (A): CA 50.029 50.029 50.016 0.013 RESID 163 (A): CB 25.500 25.500 22.953 2.547 RESID 163 (A): H 9.585 9.585 9.290 0.295 RESID 164 (R): N 117.526 117.526 120.137 -2.611 RESID 164 (R): C 176.719 176.719 176.694 0.025 RESID 164 (R): CA 52.975 52.975 54.282 -1.307 RESID 164 (R): CB 34.260 34.260 30.966 3.294 RESID 164 (R): H 9.097 9.097 8.945 0.152 RESID 165 (N): N 123.935 123.935 122.318 1.617 RESID 165 (N): C 178.484 178.484 177.278 1.206 RESID 165 (N): CA 50.332 50.332 53.125 -2.793 RESID 165 (N): CB 39.487 39.487 39.682 -0.195 RESID 165 (N): H 8.756 8.756 8.859 -0.103 RESID 166 (K): N 118.464 118.464 120.095 -1.631 RESID 166 (K): C 176.967 176.967 176.308 0.659 RESID 166 (K): CA 58.430 58.430 58.958 -0.528 RESID 166 (K): CB 30.918 30.918 32.386 -1.468 RESID 166 (K): H 8.915 8.915 8.857 0.058 RESID 167 (D): N 118.138 118.138 115.662 2.476 RESID 167 (D): C 176.464 176.464 176.770 -0.306 RESID 167 (D): CA 54.212 54.212 54.601 -0.389 RESID 167 (D): CB 41.178 41.178 40.817 0.361 RESID 167 (D): H 7.508 7.508 7.908 -0.400 RESID 168 (G): N 107.901 107.901 107.693 0.208 RESID 168 (G): C 173.613 173.613 173.663 -0.050 RESID 168 (G): CA 44.783 44.783 44.920 -0.137 RESID 168 (G): H 8.173 8.173 7.912 0.261 RESID 169 (R): N 124.324 124.324 120.941 3.383 RESID 169 (R): CA 56.106 56.106 55.924 0.182 RESID 169 (R): CB 29.648 29.648 31.460 -1.812 RESID 169 (R): H 7.998 7.998 8.038 -0.040 RESID 170 (V): C 177.590 177.590 174.896 2.694 RESID 171 (G): N 112.582 112.582 113.142 -0.560 RESID 171 (G): C 170.991 170.991 172.546 -1.555 RESID 171 (G): CA 45.361 45.361 44.829 0.532 RESID 171 (G): H 9.013 9.013 8.591 0.422 RESID 172 (M): N 117.368 117.368 121.233 -3.865 RESID 172 (M): C 177.921 177.921 176.421 1.500 RESID 172 (M): CA 53.536 53.536 56.780 -3.244 RESID 172 (M): CB 30.838 30.838 33.974 -3.136 RESID 172 (M): H 8.885 8.885 9.055 -0.170 RESID 173 (I): N 113.130 113.130 117.578 -4.448 RESID 173 (I): CA 56.284 56.284 57.885 -1.601 RESID 173 (I): CB 40.870 40.870 40.258 0.612 RESID 173 (I): H 9.704 9.704 9.354 0.350 RESID 174 (P): C 176.714 176.714 177.911 -1.197 RESID 174 (P): CA 66.290 66.290 61.390 4.900 RESID 174 (P): CB 28.993 28.993 30.839 -1.846 RESID 175 (V): N 128.066 128.066 124.303 3.763 RESID 175 (V): CA 59.356 59.356 67.379 -8.023 RESID 175 (V): H 7.327 7.327 8.291 -0.964 RESID 176 (P): C 176.351 176.351 176.515 -0.164 RESID 177 (Y): N 115.756 115.756 115.992 -0.236 RESID 177 (Y): C 175.011 175.011 175.126 -0.115 RESID 177 (Y): CA 56.756 56.756 58.019 -1.263 RESID 177 (Y): CB 37.507 37.507 39.430 -1.923 RESID 177 (Y): H 7.784 7.784 7.781 0.003 RESID 178 (V): N 111.428 111.428 113.754 -2.326 RESID 178 (V): C 173.417 173.417 174.488 -1.071 RESID 178 (V): CA 58.307 58.307 58.482 -0.175 RESID 178 (V): CB 34.602 34.602 35.199 -0.597 RESID 178 (V): H 7.801 7.801 7.356 0.445 RESID 179 (E): N 118.581 118.581 116.726 1.855 RESID 179 (E): C 175.225 175.225 175.676 -0.451 RESID 179 (E): CA 53.114 53.114 56.511 -3.397 RESID 179 (E): CB 32.712 32.712 31.422 1.290 RESID 179 (E): H 8.819 8.819 8.893 -0.074 RESID 180 (K): N 124.167 124.167 118.381 5.786 RESID 180 (K): C 176.303 176.303 174.780 1.523 RESID 180 (K): CA 57.318 57.318 55.160 2.158 RESID 180 (K): CB 31.675 31.675 36.063 -4.388 RESID 180 (K): H 8.775 8.775 7.881 0.894 RESID 181 (L): N 125.157 125.157 119.844 5.313 RESID 181 (L): C 176.462 176.462 176.001 0.461 RESID 181 (L): CA 54.470 54.470 55.831 -1.361 RESID 181 (L): CB 41.625 41.625 43.839 -2.213 RESID 181 (L): H 8.084 8.084 8.598 -0.514 RESID 182 (V): N 123.167 123.167 120.463 2.704 RESID 182 (V): C 175.983 175.983 174.562 1.421 RESID 182 (V): CA 61.613 61.613 60.909 0.704 RESID 182 (V): CB 32.085 32.085 32.150 -0.065 RESID 182 (V): H 8.345 8.345 8.060 0.285 RESID 183 (R): N 125.775 125.775 129.536 -3.761 RESID 183 (R): CA 57.801 57.801 55.760 2.041 RESID 183 (R): CB 30.091 30.091 30.177 -0.086 RESID 183 (R): H 8.530 8.530 8.611 -0.081 RESID 184 (S): C 173.239 173.239 174.214 -0.975 RESID 185 (S): N 116.511 116.511 121.112 -4.601 RESID 185 (S): CA 58.428 58.428 56.003 2.425 RESID 185 (S): CB 69.737 69.737 62.845 6.892 RESID 185 (S): H 7.944 7.944 7.720 0.224 RESID 190 (H): C 176.953 176.953 175.454 1.499 RESID 190 (H): CA 54.229 54.229 56.638 -2.409 RESID 190 (H): CB 35.112 35.112 30.497 4.615 RESID 191 (G): N 109.491 109.491 109.683 -0.192 RESID 191 (G): C 172.295 172.295 172.940 -0.645 RESID 191 (G): CA 45.227 45.227 44.373 0.854 RESID 191 (G): H 8.719 8.719 8.204 0.515 RESID 192 (N): N 118.700 118.700 121.728 -3.028 RESID 192 (N): HA 4.312 4.312 4.862 -0.550 RESID 192 (N): C 176.369 176.369 175.982 0.387 RESID 192 (N): CA 57.787 57.787 52.398 5.389 RESID 192 (N): H 7.508 7.508 8.550 -1.042 RESID 193 (R): N 120.743 120.743 125.512 -4.769 RESID 193 (R): H 9.032 9.032 8.626 0.406 RESID 197 (S): HA 4.388 4.388 4.404 -0.016 RESID 197 (S): C 174.133 174.133 173.043 1.090 RESID 197 (S): CA 58.128 58.128 57.910 0.218 RESID 197 (S): CB 62.966 62.966 63.747 -0.781 RESID 198 (Y): N 121.435 121.435 117.539 3.896 RESID 198 (Y): HA 4.543 4.543 4.226 0.317 RESID 198 (Y): C 176.230 176.230 175.049 1.181 RESID 198 (Y): CA 57.536 57.536 58.807 -1.271 RESID 198 (Y): CB 38.279 38.279 37.687 0.592 RESID 198 (Y): H 8.071 8.071 8.187 -0.116 RESID 199 (G): N 110.039 110.039 106.392 3.647 RESID 199 (G): C 173.475 173.475 173.262 0.213 RESID 199 (G): CA 44.805 44.805 44.929 -0.124 RESID 199 (G): H 8.162 8.162 8.343 -0.181 RESID 200 (I): N 121.530 121.530 119.721 1.809 RESID 200 (I): CA 58.102 58.102 58.092 0.010 RESID 200 (I): CB 37.760 37.760 38.325 -0.565 RESID 200 (I): H 7.851 7.851 7.905 -0.054 RESID 201 (P): C 176.485 176.485 177.015 -0.530 RESID 201 (P): CA 53.893 53.893 63.007 -9.114 RESID 201 (P): CB 29.042 29.042 32.588 -3.546 RESID 202 (E): N 122.468 122.468 120.375 2.093 RESID 202 (E): CA 62.490 62.490 55.903 6.587 RESID 202 (E): CB 31.170 31.170 29.916 1.254 RESID 202 (E): H 8.328 8.328 8.223 0.105 RESID 203 (P): CA 62.803 62.803 63.208 -0.405 RESID 203 (P): CB 31.220 31.220 32.072 -0.852 RESID 204 (A): N 123.251 123.251 127.847 -4.596 RESID 204 (A): HA 4.180 4.180 4.397 -0.217 RESID 204 (A): CA 52.124 52.124 52.920 -0.796 RESID 204 (A): CB 18.892 18.892 19.715 -0.823 RESID 204 (A): H 8.308 8.308 8.625 -0.317 RESID 205 (H): N 117.874 117.874 119.753 -1.879 RESID 205 (H): C 173.282 173.282 174.182 -0.900 RESID 205 (H): H 8.045 8.045 8.647 -0.602 RESID 206 (A): N 125.519 125.519 129.296 -3.777 RESID 206 (A): HA 4.204 4.204 4.367 -0.163 RESID 206 (A): CA 40.196 40.196 51.863 -11.667 RESID 206 (A): CB 19.407 19.407 20.529 -1.122 RESID 206 (A): H 8.061 8.061 7.940 0.121 RESID 207 (Y): N 120.381 120.381 119.853 0.528 RESID 207 (Y): HA 4.570 4.570 4.538 0.032 RESID 207 (Y): CA 52.572 52.572 57.702 -5.130 RESID 207 (Y): CB 41.333 41.333 38.916 2.417 RESID 207 (Y): H 8.199 8.199 7.857 0.342 RESID 208 (A): HA 4.281 4.281 4.745 -0.464 RESID 208 (A): C 177.736 177.736 175.786 1.950 RESID 208 (A): CA 52.084 52.084 52.307 -0.223 RESID 208 (A): CB 18.999 18.999 20.791 -1.792 RESID 209 (Q): N 119.295 119.295 124.229 -4.934 RESID 209 (Q): CA 61.474 61.474 52.741 8.733 RESID 209 (Q): CB 32.039 32.039 29.622 2.417 RESID 209 (Q): H 8.125 8.125 8.407 -0.282 RESID 210 (P): HA 4.395 4.395 4.578 -0.183 RESID 210 (P): CA 62.584 62.584 63.134 -0.550 RESID 211 (Q): HA 4.377 4.377 4.506 -0.129 RESID 211 (Q): CA 55.859 55.859 55.650 0.209 RESID 211 (Q): CB 29.577 29.577 29.266 0.311 RESID 212 (T): C 176.551 176.551 174.196 2.355 RESID 212 (T): CB 69.890 69.890 68.133 1.757 RESID 213 (T): N 108.487 108.487 117.429 -8.942 RESID 213 (T): CA 61.236 61.236 63.412 -2.176 RESID 213 (T): CB 69.091 69.091 70.072 -0.981 RESID 213 (T): H 8.243 8.243 8.165 0.078 RESID 214 (T): N 119.445 119.445 113.655 5.790 RESID 214 (T): CA 59.425 59.425 60.228 -0.803 RESID 214 (T): CB 69.251 69.251 69.038 0.213 RESID 214 (T): H 8.188 8.188 8.341 -0.153 RESID 215 (P): HA 4.361 4.361 4.712 -0.351 RESID 215 (P): C 175.422 175.422 175.447 -0.025 RESID 215 (P): CA 63.320 63.320 63.054 0.266 RESID 215 (P): CB 31.918 31.918 31.861 0.057 RESID 216 (L): N 121.602 121.602 116.736 4.866 RESID 216 (L): CA 52.203 52.203 52.489 -0.286 RESID 216 (L): CB 42.451 42.451 41.371 1.080 RESID 216 (L): H 7.891 7.891 7.349 0.542 RESID 217 (P): HA 4.398 4.398 4.195 0.203 RESID 217 (P): C 176.577 176.577 177.142 -0.565 RESID 217 (P): CA 62.984 62.984 64.483 -1.499 RESID 217 (P): CB 32.056 32.056 31.887 0.169 RESID 218 (A): N 124.087 124.087 118.697 5.390 RESID 218 (A): HA 4.309 4.309 4.045 0.264 RESID 218 (A): C 177.844 177.844 178.191 -0.347 RESID 218 (A): CA 52.379 52.379 52.972 -0.593 RESID 218 (A): CB 19.133 19.133 16.855 2.278 RESID 218 (A): H 8.261 8.261 8.057 0.204 RESID 219 (V): N 118.942 118.942 116.956 1.986 RESID 219 (V): HA 4.142 4.142 3.909 0.233 RESID 219 (V): CA 62.102 62.102 64.094 -1.992 RESID 219 (V): CB 32.923 32.923 32.015 0.908 RESID 219 (V): H 8.049 8.049 7.987 0.062 RESID 220 (S): N 119.207 119.207 112.266 6.941 RESID 220 (S): HA 4.436 4.436 4.692 -0.256 RESID 220 (S): CA 57.813 57.813 57.013 0.800 RESID 220 (S): CB 63.375 63.375 65.108 -1.733 RESID 220 (S): H 8.275 8.275 7.597 0.678 RESID 221 (G): N 110.973 110.973 110.097 0.876 RESID 221 (G): C 173.962 173.962 174.734 -0.772 RESID 221 (G): CA 45.286 45.286 45.591 -0.305 RESID 221 (G): H 8.374 8.374 8.604 -0.230 RESID 222 (S): N 115.516 115.516 117.614 -2.098 RESID 222 (S): HA 4.763 4.763 4.732 0.031 RESID 222 (S): CA 56.407 56.407 55.584 0.823 RESID 222 (S): CB 63.993 63.993 63.591 0.402 RESID 222 (S): H 8.155 8.155 7.856 0.299 RESID 223 (P): HA 4.417 4.417 4.462 -0.045 RESID 223 (P): CA 63.805 63.805 63.094 0.711 RESID 223 (P): CB 32.090 32.090 31.718 0.372 RESID 224 (G): N 109.149 109.149 111.697 -2.548 RESID 224 (G): C 173.813 173.813 174.330 -0.517 RESID 224 (G): CA 44.512 44.512 45.832 -1.320 RESID 224 (G): H 8.376 8.376 8.487 -0.111 RESID 225 (A): N 123.599 123.599 122.188 1.411 RESID 225 (A): C 177.341 177.341 178.498 -1.157 RESID 225 (A): CA 51.878 51.878 52.291 -0.413 RESID 225 (A): CB 19.169 19.169 19.512 -0.342 RESID 225 (A): H 7.959 7.959 8.052 -0.093 RESID 226 (A): N 123.218 123.218 123.912 -0.694 RESID 226 (A): HA 4.350 4.350 4.556 -0.206 RESID 226 (A): C 177.520 177.520 178.238 -0.718 RESID 226 (A): CA 52.535 52.535 51.752 0.784 RESID 226 (A): CB 19.171 19.171 16.908 2.263 RESID 226 (A): H 8.169 8.169 8.572 -0.403 RESID 227 (I): N 120.086 120.086 121.633 -1.547 RESID 227 (I): HA 4.201 4.201 3.919 0.282 RESID 227 (I): C 174.814 174.814 176.171 -1.357 RESID 227 (I): CA 60.929 60.929 62.480 -1.551 RESID 227 (I): CB 38.872 38.872 38.392 0.479 RESID 227 (I): H 8.037 8.037 8.105 -0.068 RESID 228 (T): N 117.224 117.224 113.349 3.875 RESID 228 (T): HA 4.203 4.203 4.176 0.027 RESID 228 (T): CA 57.108 57.108 62.121 -5.013 RESID 228 (T): CB 69.945 69.945 68.308 1.637 RESID 228 (T): H 7.775 7.775 8.290 -0.515 RESID 229 (P): HA 4.750 4.750 4.445 0.305 RESID 229 (P): CA 62.480 62.480 63.031 -0.551 RESID 229 (P): CB 33.995 33.995 32.053 1.942 RESID 230 (L): N 123.629 123.629 122.522 1.107 RESID 230 (L): CA 53.076 53.076 53.368 -0.292 RESID 230 (L): CB 40.608 40.608 41.155 -0.547 RESID 230 (L): H 8.453 8.453 7.951 0.502 RESID 231 (P): HA 4.412 4.412 4.550 -0.138 RESID 231 (P): C 176.571 176.571 176.754 -0.183 RESID 231 (P): CA 63.225 63.225 62.432 0.793 RESID 231 (P): CB 31.191 31.191 32.409 -1.218 RESID 232 (S): N 115.169 115.169 116.179 -1.010 RESID 232 (S): HA 4.450 4.450 4.513 -0.063 RESID 232 (S): CA 58.604 58.604 58.037 0.567 RESID 232 (S): CB 63.962 63.962 61.771 2.191 RESID 232 (S): H 8.280 8.280 8.585 -0.305 RESID 233 (T): N 115.155 115.155 115.496 -0.341 RESID 233 (T): HA 4.351 4.351 4.207 0.144 RESID 233 (T): C 177.237 177.237 174.239 2.998 RESID 233 (T): CA 61.939 61.939 61.878 0.061 RESID 233 (T): CB 68.986 68.986 69.150 -0.164 RESID 233 (T): H 8.096 8.096 7.596 0.500 RESID 234 (Q): N 122.040 122.040 127.235 -5.195 RESID 234 (Q): HA 4.681 4.681 4.248 0.433 RESID 234 (Q): C 176.177 176.177 175.476 0.701 RESID 234 (Q): CA 55.861 55.861 56.149 -0.288 RESID 234 (Q): CB 28.583 28.583 28.544 0.039 RESID 234 (Q): H 8.256 8.256 8.733 -0.477 RESID 235 (N): N 119.506 119.506 122.597 -3.091 RESID 235 (N): HA 4.775 4.775 4.777 -0.002 RESID 235 (N): C 174.974 174.974 174.829 0.145 RESID 235 (N): CA 53.191 53.191 52.765 0.426 RESID 235 (N): CB 38.511 38.511 39.042 -0.531 RESID 235 (N): H 8.346 8.346 8.229 0.117 RESID 236 (G): N 109.378 109.378 109.888 -0.510 RESID 236 (G): CA 44.023 44.023 44.312 -0.289 RESID 236 (G): H 7.939 7.939 8.148 -0.209 RESID 237 (P): HA 4.336 4.336 4.266 0.070 RESID 237 (P): C 175.942 175.942 175.720 0.222 RESID 237 (P): CA 62.797 62.797 62.098 0.699 RESID 237 (P): CB 27.421 27.421 32.154 -4.733 RESID 238 (V): N 120.535 120.535 121.369 -0.834 RESID 238 (V): HA 4.195 4.195 3.847 0.348 RESID 238 (V): C 173.775 173.775 175.043 -1.268 RESID 238 (V): CA 61.173 61.173 62.594 -1.421 RESID 238 (V): CB 38.328 38.328 31.248 7.080 RESID 238 (V): H 7.986 7.986 7.752 0.234 RESID 239 (F): N 123.522 123.522 127.188 -3.666 RESID 239 (F): HA 5.539 5.539 4.686 0.853 RESID 239 (F): C 174.207 174.207 174.319 -0.112 RESID 239 (F): CA 56.993 56.993 56.506 0.487 RESID 239 (F): CB 41.743 41.743 39.227 2.516 RESID 239 (F): H 8.927 8.927 8.523 0.404 RESID 240 (A): N 120.871 120.871 127.687 -6.816 RESID 240 (A): HA 5.352 5.352 5.514 -0.162 RESID 240 (A): C 174.639 174.639 175.811 -1.172 RESID 240 (A): CA 49.736 49.736 50.330 -0.593 RESID 240 (A): CB 23.480 23.480 21.566 1.914 RESID 240 (A): H 9.398 9.398 8.696 0.702 RESID 241 (K): N 121.227 121.227 126.520 -5.293 RESID 241 (K): HA 5.373 5.373 4.879 0.494 RESID 241 (K): C 176.772 176.772 176.037 0.735 RESID 241 (K): CA 53.128 53.128 55.132 -2.004 RESID 241 (K): CB 34.850 34.850 34.040 0.810 RESID 241 (K): H 8.947 8.947 8.891 0.056 RESID 242 (A): N 126.833 126.833 130.156 -3.323 RESID 242 (A): HA 4.764 4.764 4.489 0.275 RESID 242 (A): C 178.506 178.506 177.258 1.248 RESID 242 (A): CA 52.788 52.788 51.667 1.121 RESID 242 (A): CB 19.084 19.084 18.636 0.448 RESID 242 (A): H 9.373 9.373 8.974 0.399 RESID 243 (I): N 118.731 118.731 117.987 0.744 RESID 243 (I): HA 4.454 4.454 4.139 0.315 RESID 243 (I): C 174.773 174.773 175.656 -0.883 RESID 243 (I): CA 60.613 60.613 62.043 -1.430 RESID 243 (I): CB 39.232 39.232 37.912 1.320 RESID 243 (I): H 8.933 8.933 8.036 0.897 RESID 244 (Q): N 121.616 121.616 119.072 2.544 RESID 244 (Q): HA 4.283 4.283 4.517 -0.234 RESID 244 (Q): C 172.815 172.815 174.390 -1.575 RESID 244 (Q): CA 54.750 54.750 54.476 0.274 RESID 244 (Q): CB 31.469 31.469 32.659 -1.190 RESID 244 (Q): H 7.438 7.438 7.701 -0.263 RESID 245 (K): N 124.215 124.215 121.367 2.848 RESID 245 (K): HA 3.962 3.962 4.747 -0.785 RESID 245 (K): C 175.679 175.679 175.424 0.255 RESID 245 (K): CA 56.413 56.413 56.033 0.380 RESID 245 (K): CB 32.847 32.847 33.466 -0.619 RESID 245 (K): H 8.318 8.318 8.558 -0.240 RESID 246 (R): N 127.327 127.327 118.648 8.679 RESID 246 (R): HA 4.221 4.221 4.621 -0.400 RESID 246 (R): CA 56.279 56.279 55.715 0.564 RESID 246 (R): CB 32.987 32.987 33.230 -0.243 RESID 246 (R): H 9.248 9.248 8.452 0.796 RESID 249 (C): HA 4.260 4.260 4.167 0.093 RESID 249 (C): CA 55.886 55.886 57.507 -1.621 RESID 249 (C): CB 34.146 34.146 29.048 5.098 RESID 250 (A): HA 3.926 3.926 4.147 -0.221 RESID 250 (A): CA 54.344 54.344 54.433 -0.089 RESID 250 (A): CB 18.342 18.342 18.702 -0.360 RESID 251 (Y): N 110.618 110.618 112.164 -1.546 RESID 251 (Y): HA 4.489 4.489 4.791 -0.302 RESID 251 (Y): C 175.286 175.286 174.530 0.756 RESID 251 (Y): CA 56.137 56.137 56.759 -0.622 RESID 251 (Y): CB 37.203 37.203 38.612 -1.409 RESID 251 (Y): H 7.037 7.037 7.578 -0.541 RESID 252 (D): N 121.835 121.835 121.393 0.442 RESID 252 (D): HA 4.763 4.763 4.759 0.004 RESID 252 (D): CA 52.351 52.351 53.487 -1.136 RESID 252 (D): CB 39.995 39.995 39.074 0.921 RESID 252 (D): H 7.339 7.339 8.115 -0.776 RESID 253 (K): N 123.177 123.177 121.206 1.971 RESID 253 (K): HA 4.270 4.270 4.154 0.116 RESID 253 (K): C 177.724 177.724 177.179 0.545 RESID 253 (K): CA 57.036 57.036 59.112 -2.076 RESID 253 (K): H 8.396 8.396 7.603 0.793 RESID 254 (T): N 108.317 108.317 110.786 -2.469 RESID 254 (T): HA 4.517 4.517 4.390 0.127 RESID 254 (T): C 174.012 174.012 173.709 0.303 RESID 254 (T): CA 61.036 61.036 61.044 -0.008 RESID 254 (T): CB 69.307 69.307 68.462 0.845 RESID 254 (T): H 8.217 8.217 8.254 -0.037 RESID 255 (A): N 124.762 124.762 125.158 -0.396 RESID 255 (A): HA 4.524 4.524 4.726 -0.202 RESID 255 (A): C 176.630 176.630 176.936 -0.306 RESID 255 (A): CA 51.352 51.352 51.431 -0.079 RESID 255 (A): CB 20.135 20.135 19.709 0.426 RESID 255 (A): H 7.096 7.096 7.205 -0.109 RESID 256 (L): N 124.379 124.379 124.475 -0.096 RESID 256 (L): HA 4.328 4.328 4.313 0.015 RESID 256 (L): C 176.007 176.007 176.023 -0.016 RESID 256 (L): CA 53.502 53.502 54.624 -1.122 RESID 256 (L): CB 44.665 44.665 43.430 1.235 RESID 256 (L): H 8.889 8.889 8.344 0.545 RESID 257 (A): N 129.619 129.619 127.776 1.843 RESID 257 (A): HA 4.445 4.445 4.517 -0.072 RESID 257 (A): C 176.813 176.813 176.038 0.775 RESID 257 (A): CA 51.179 51.179 51.566 -0.387 RESID 257 (A): CB 18.973 18.973 19.678 -0.705 RESID 257 (A): H 8.529 8.529 8.188 0.341 RESID 258 (L): N 119.300 119.300 122.732 -3.432 RESID 258 (L): HA 4.782 4.782 4.784 -0.002 RESID 258 (L): CA 53.259 53.259 53.400 -0.141 RESID 258 (L): CB 45.972 45.972 46.376 -0.404 RESID 258 (L): H 8.505 8.505 8.133 0.372 RESID 259 (E): N 123.919 123.919 119.193 4.726 RESID 259 (E): HA 4.516 4.516 4.627 -0.111 RESID 259 (E): C 175.795 175.795 175.547 0.248 RESID 259 (E): CA 52.896 52.896 54.218 -1.322 RESID 259 (E): H 8.943 8.943 8.301 0.642 RESID 260 (V): N 122.122 122.122 119.231 2.891 RESID 260 (V): HA 2.923 2.923 3.992 -1.069 RESID 260 (V): C 177.964 177.964 177.500 0.464 RESID 260 (V): CA 65.417 65.417 63.677 1.740 RESID 260 (V): CB 30.668 30.668 31.755 -1.087 RESID 260 (V): H 8.956 8.956 8.438 0.518 RESID 261 (G): N 116.009 116.009 116.623 -0.614 RESID 261 (G): C 176.288 176.288 173.934 2.354 RESID 261 (G): CA 44.210 44.210 44.968 -0.758 RESID 261 (G): H 8.799 8.799 9.054 -0.255 RESID 262 (D): N 121.945 121.945 120.716 1.229 RESID 262 (D): HA 4.423 4.423 4.824 -0.401 RESID 262 (D): C 175.381 175.381 175.414 -0.033 RESID 262 (D): CA 55.243 55.243 52.916 2.326 RESID 262 (D): CB 41.819 41.819 42.323 -0.504 RESID 262 (D): H 8.180 8.180 7.569 0.611 RESID 263 (I): N 121.452 121.452 124.461 -3.009 RESID 263 (I): HA 4.707 4.707 4.308 0.399 RESID 263 (I): C 174.996 174.996 176.064 -1.068 RESID 263 (I): CA 59.289 59.289 59.847 -0.558 RESID 263 (I): CB 36.987 36.987 37.233 -0.246 RESID 263 (I): H 8.460 8.460 8.602 -0.142 RESID 264 (V): N 128.756 128.756 130.043 -1.287 RESID 264 (V): HA 4.309 4.309 3.983 0.326 RESID 264 (V): C 175.486 175.486 174.774 0.712 RESID 264 (V): CA 59.091 59.091 61.828 -2.737 RESID 264 (V): CB 34.541 34.541 31.547 2.994 RESID 264 (V): H 9.479 9.479 8.885 0.594 RESID 265 (K): N 128.101 128.101 130.107 -2.006 RESID 265 (K): HA 4.342 4.342 4.345 -0.003 RESID 265 (K): C 175.531 175.531 174.890 0.641 RESID 265 (K): CA 55.620 55.620 55.148 0.472 RESID 265 (K): CB 33.149 33.149 31.824 1.325 RESID 265 (K): H 8.715 8.715 8.451 0.264 RESID 266 (V): N 129.537 129.537 126.832 2.705 RESID 266 (V): HA 4.333 4.333 4.640 -0.307 RESID 266 (V): C 176.166 176.166 174.765 1.401 RESID 266 (V): CA 63.339 63.339 60.824 2.515 RESID 266 (V): CB 30.712 30.712 33.666 -2.954 RESID 266 (V): H 9.073 9.073 7.904 1.169 RESID 267 (T): N 120.020 120.020 122.921 -2.901 RESID 267 (T): HA 4.189 4.189 4.466 -0.277 RESID 267 (T): C 176.054 176.054 175.230 0.824 RESID 267 (T): CA 62.204 62.204 62.039 0.165 RESID 267 (T): CB 68.200 68.200 69.532 -1.332 RESID 267 (T): H 9.130 9.130 8.469 0.661 RESID 268 (R): N 120.839 120.839 122.104 -1.265 RESID 268 (R): HA 4.236 4.236 4.687 -0.451 RESID 268 (R): CA 56.321 56.321 54.980 1.341 RESID 268 (R): CB 33.049 33.049 30.056 2.993 RESID 268 (R): H 7.631 7.631 7.732 -0.101 RESID 269 (M): N 125.443 125.443 120.604 4.839 RESID 269 (M): C 174.392 174.392 174.082 0.310 RESID 269 (M): H 8.532 8.532 8.153 0.379 RESID 270 (N): N 119.125 119.125 120.513 -1.388 RESID 270 (N): HA 4.546 4.546 5.005 -0.459 RESID 270 (N): C 172.133 172.133 176.702 -4.569 RESID 270 (N): CA 53.639 53.639 52.251 1.389 RESID 270 (N): CB 39.845 39.845 40.718 -0.873 RESID 270 (N): H 6.631 6.631 8.650 -2.019 RESID 271 (I): N 122.532 122.532 117.753 4.779 RESID 271 (I): HA 4.417 4.417 4.088 0.329 RESID 271 (I): CA 63.348 63.348 62.454 0.894 RESID 271 (I): CB 38.198 38.198 37.526 0.672 RESID 271 (I): H 8.565 8.565 8.522 0.043 RESID 272 (N): HA 4.527 4.527 4.629 -0.102 RESID 272 (N): C 176.259 176.259 176.315 -0.056 RESID 272 (N): CA 53.225 53.225 53.855 -0.630 RESID 272 (N): CB 37.565 37.565 39.083 -1.518 RESID 273 (G): N 107.043 107.043 107.187 -0.144 RESID 273 (G): C 173.216 173.216 172.751 0.465 RESID 273 (G): CA 45.299 45.299 44.942 0.357 RESID 273 (G): H 8.086 8.086 7.775 0.311 RESID 274 (Q): N 120.624 120.624 122.014 -1.390 RESID 274 (Q): HA 4.551 4.551 4.063 0.488 RESID 274 (Q): C 175.039 175.039 175.455 -0.416 RESID 274 (Q): CA 54.556 54.556 55.637 -1.081 RESID 274 (Q): CB 33.698 33.698 29.082 4.616 RESID 274 (Q): H 8.045 8.045 8.031 0.014 RESID 275 (W): N 125.596 125.596 125.330 0.266 RESID 275 (W): HA 4.588 4.588 4.641 -0.053 RESID 275 (W): C 172.832 172.832 175.414 -2.582 RESID 275 (W): CA 55.296 55.296 53.509 1.787 RESID 275 (W): CB 31.393 31.393 30.551 0.842 RESID 275 (W): H 8.484 8.484 8.307 0.177 RESID 276 (E): N 119.012 119.012 122.257 -3.245 RESID 276 (E): HA 5.190 5.190 5.387 -0.197 RESID 276 (E): C 176.553 176.553 175.855 0.698 RESID 276 (E): CA 54.288 54.288 55.078 -0.791 RESID 276 (E): CB 32.851 32.851 32.075 0.776 RESID 276 (E): H 8.643 8.643 9.055 -0.412 RESID 277 (G): N 111.364 111.364 112.963 -1.599 RESID 277 (G): C 170.707 170.707 172.224 -1.517 RESID 277 (G): CA 46.723 46.723 44.671 2.052 RESID 277 (G): H 9.072 9.072 8.562 0.510 RESID 278 (E): N 117.733 117.733 120.852 -3.119 RESID 278 (E): HA 5.748 5.748 5.134 0.614 RESID 278 (E): C 176.051 176.051 175.475 0.576 RESID 278 (E): CA 53.620 53.620 55.684 -2.064 RESID 278 (E): CB 33.742 33.742 31.543 2.199 RESID 278 (E): H 8.810 8.810 8.055 0.755 RESID 279 (V): N 123.834 123.834 123.045 0.789 RESID 279 (V): HA 4.404 4.404 4.241 0.163 RESID 279 (V): C 175.289 175.289 176.322 -1.033 RESID 279 (V): CA 61.166 61.166 62.823 -1.657 RESID 279 (V): CB 34.123 34.123 33.410 0.713 RESID 279 (V): H 8.887 8.887 8.045 0.842 RESID 280 (N): N 126.025 126.025 119.887 6.138 RESID 280 (N): HA 4.435 4.435 4.736 -0.301 RESID 280 (N): C 175.205 175.205 175.811 -0.606 RESID 280 (N): CA 45.615 45.615 53.173 -7.558 RESID 280 (N): CB 37.386 37.386 37.299 0.087 RESID 280 (N): H 9.322 9.322 8.552 0.770 RESID 281 (G): N 104.588 104.588 108.566 -3.978 RESID 281 (G): C 173.944 173.944 173.468 0.476 RESID 281 (G): CA 45.224 45.224 45.901 -0.677 RESID 281 (G): H 8.768 8.768 7.927 0.841 RESID 282 (R): N 122.567 122.567 118.482 4.085 RESID 282 (R): HA 4.559 4.559 4.425 0.134 RESID 282 (R): C 174.350 174.350 174.070 0.280 RESID 282 (R): CA 54.933 54.933 55.527 -0.594 RESID 282 (R): CB 31.765 31.765 32.634 -0.869 RESID 282 (R): H 8.149 8.149 7.947 0.202 RESID 283 (K): N 121.565 121.565 126.443 -4.878 RESID 283 (K): HA 5.584 5.584 5.455 0.129 RESID 283 (K): CA 54.143 54.143 55.279 -1.136 RESID 283 (K): CB 36.040 36.040 34.027 2.013 RESID 283 (K): H 8.424 8.424 8.505 -0.081 RESID 284 (G): C 173.006 173.006 172.231 0.775 RESID 284 (G): CA 45.886 45.886 45.101 0.785 RESID 285 (L): N 119.673 119.673 121.676 -2.003 RESID 285 (L): HA 5.718 5.718 5.377 0.341 RESID 285 (L): C 178.657 178.657 176.046 2.611 RESID 285 (L): CA 53.656 53.656 53.698 -0.042 RESID 285 (L): CB 44.813 44.813 42.996 1.817 RESID 285 (L): H 8.734 8.734 8.596 0.138 RESID 286 (F): N 118.785 118.785 121.616 -2.831 RESID 286 (F): HA 4.521 4.521 5.154 -0.633 RESID 286 (F): CA 57.592 57.592 53.892 3.700 RESID 286 (F): CB 40.669 40.669 39.909 0.760 RESID 286 (F): H 9.120 9.120 9.114 0.006 RESID 287 (P): HA 4.385 4.385 4.173 0.212 RESID 287 (P): CA 62.814 62.814 62.227 0.587 RESID 287 (P): CB 32.133 32.133 28.841 3.292 RESID 288 (F): C 174.837 174.837 174.831 0.006 RESID 288 (F): CA 59.020 59.020 56.558 2.462 RESID 288 (F): CB 34.987 34.987 35.404 -0.417 RESID 289 (T): N 107.865 107.865 118.288 -10.423 RESID 289 (T): HA 3.589 3.589 3.439 0.150 RESID 289 (T): C 176.125 176.125 174.347 1.778 RESID 289 (T): CA 62.243 62.243 64.535 -2.292 RESID 289 (T): CB 69.365 69.365 67.048 2.317 RESID 289 (T): H 6.453 6.453 8.551 -2.098 RESID 290 (H): N 119.462 119.462 114.077 5.385 RESID 290 (H): HA 4.196 4.196 4.150 0.046 RESID 290 (H): C 175.165 175.165 174.704 0.461 RESID 290 (H): CA 57.635 57.635 56.877 0.758 RESID 290 (H): CB 29.840 29.840 27.519 2.321 RESID 290 (H): H 7.835 7.835 8.180 -0.345 RESID 291 (V): N 110.050 110.050 113.737 -3.687 RESID 291 (V): HA 5.445 5.445 4.744 0.701 RESID 291 (V): C 173.386 173.386 175.799 -2.413 RESID 291 (V): CA 57.794 57.794 60.280 -2.486 RESID 291 (V): CB 35.784 35.784 32.980 2.804 RESID 291 (V): H 7.562 7.562 8.138 -0.576 RESID 292 (K): N 119.445 119.445 122.393 -2.948 RESID 292 (K): HA 4.857 4.857 4.723 0.134 RESID 292 (K): C 176.512 176.512 175.644 0.868 RESID 292 (K): CA 54.647 54.647 54.397 0.251 RESID 292 (K): CB 35.665 35.665 34.079 1.586 RESID 292 (K): H 8.753 8.753 8.146 0.607 RESID 293 (I): N 128.707 128.707 128.073 0.634 RESID 293 (I): HA 4.509 4.509 4.674 -0.165 RESID 293 (I): C 175.666 175.666 176.228 -0.562 RESID 293 (I): CA 62.563 62.563 60.964 1.599 RESID 293 (I): CB 38.076 38.076 36.254 1.822 RESID 293 (I): H 9.107 9.107 8.862 0.245 RESID 294 (F): N 126.638 126.638 125.451 1.187 RESID 294 (F): HA 4.898 4.898 4.960 -0.062 RESID 294 (F): C 175.838 175.838 172.746 3.092 RESID 294 (F): CA 56.335 56.335 56.025 0.310 RESID 294 (F): CB 41.196 41.196 40.799 0.397 RESID 294 (F): H 8.716 8.716 9.142 -0.426 RESID 295 (D): N 122.961 122.961 118.774 4.187 RESID 295 (D): HA 5.003 5.003 4.809 0.194 RESID 295 (D): CA 50.602 50.602 49.880 0.722 RESID 295 (D): CB 40.754 40.754 43.656 -2.902 RESID 295 (D): H 8.418 8.418 8.607 -0.190 RESID 296 (P): HA 4.524 4.524 4.437 0.087 RESID 296 (P): C 176.807 176.807 176.961 -0.154 RESID 296 (P): CA 62.987 62.987 64.140 -1.153 RESID 296 (P): CB 32.033 32.033 31.673 0.360 RESID 297 (Q): N 120.729 120.729 118.224 2.505 RESID 297 (Q): HA 4.274 4.274 4.093 0.181 RESID 297 (Q): CA 56.427 56.427 57.263 -0.836 RESID 297 (Q): CB 28.819 28.819 29.191 -0.372 RESID 297 (Q): H 8.551 8.551 8.191 0.360 RESID 299 (P): C 176.936 176.936 175.791 1.145 RESID 299 (P): CA 63.406 63.406 62.868 0.537 RESID 299 (P): CB 31.421 31.421 30.708 0.713 RESID 300 (D): N 119.609 119.609 120.532 -0.923 RESID 300 (D): C 176.344 176.344 176.960 -0.616 RESID 300 (D): CA 54.178 54.178 56.794 -2.616 RESID 300 (D): CB 40.661 40.661 41.370 -0.709 RESID 300 (D): H 8.239 8.239 8.267 -0.028 RESID 301 (E): N 120.462 120.462 121.270 -0.808 RESID 301 (E): CA 56.188 56.188 55.480 0.708 RESID 301 (E): CB 29.507 29.507 28.697 0.810 RESID 301 (E): H 8.084 8.084 8.474 -0.390 N HA C CA CB H RESID 3 (S): ----- 0.172 -0.662 -1.284 0.393 ----- RESID 4 (A): -0.333 -0.131 ----- 0.967 0.931 0.221 RESID 5 (R): -4.258 -0.167 0.743 0.419 0.080 0.177 RESID 6 (F): -5.481 0.001 -1.127 0.885 -0.407 -0.342 RESID 7 (D): 0.445 0.067 ----- -1.375 -0.227 0.351 RESID 8 (S): ----- -0.384 -0.484 1.808 -0.991 ----- RESID 9 (S): -0.434 -0.266 1.269 1.625 0.305 0.661 RESID 10 (D): -1.947 0.182 -2.533 -2.516 -1.622 -0.572 RESID 11 (R): -1.219 -1.085 -0.376 -0.736 13.281 -0.347 RESID 12 (S): -0.049 0.432 0.483 0.629 0.680 -0.330 RESID 13 (A): -1.593 -0.279 0.828 -0.395 -0.192 -0.253 RESID 14 (W): -4.424 0.134 -0.460 0.130 1.667 -0.610 RESID 15 (Y): -2.335 0.796 0.887 -2.025 -0.383 0.630 RESID 16 (M): -0.101 0.146 ----- -0.334 8.036 0.489 RESID 17 (G): ----- ----- ----- 0.275 ----- ----- RESID 18 (P): ----- 0.106 0.514 -0.092 -1.307 ----- RESID 19 (V): 3.830 -0.426 0.079 1.093 -0.430 0.151 RESID 20 (S): 13.323 0.066 ----- -0.171 1.662 0.901 RESID 21 (R): 0.022 -0.482 0.367 0.607 0.296 0.492 RESID 22 (Q): -0.299 -0.076 ----- 0.379 0.885 0.134 RESID 23 (E): 1.938 -0.156 0.723 1.073 2.416 -0.134 RESID 24 (A): -0.081 -0.235 -1.230 0.295 -0.216 0.314 RESID 25 (Q): -0.834 -0.214 -1.404 0.991 0.905 0.371 RESID 26 (T): 1.170 -0.303 0.435 2.408 0.185 0.620 RESID 27 (R): 0.570 -0.163 0.535 0.121 -0.486 0.284 RESID 28 (L): -0.722 -0.168 0.989 1.299 1.905 0.187 RESID 29 (Q): 0.206 -0.423 1.556 1.575 -0.738 0.804 RESID 30 (G): 1.524 ----- 0.376 0.062 ----- 0.567 RESID 31 (Q): -0.233 -0.178 -0.083 -0.912 -0.244 0.232 RESID 32 (R): 4.736 -0.143 -0.736 -0.081 -0.410 0.407 RESID 33 (H): 1.006 -0.251 0.743 0.032 -1.739 0.235 RESID 34 (G): -3.334 ----- 3.124 1.042 ----- 0.341 RESID 35 (M): 2.817 -0.096 -0.633 -0.442 -1.882 1.061 RESID 36 (F): 6.070 0.218 -0.660 0.175 2.533 0.445 RESID 37 (L): -1.613 -0.705 -0.894 0.771 -0.989 -0.019 RESID 38 (V): -1.502 0.483 -1.933 -0.282 0.402 0.415 RESID 39 (R): -2.447 0.562 0.640 0.287 3.341 1.166 RESID 40 (D): 1.815 -0.162 0.243 -0.848 -0.798 0.107 RESID 41 (S): -5.376 0.105 ----- -1.566 0.057 -0.401 RESID 42 (S): 4.993 -0.148 ----- 0.043 0.475 1.733 RESID 43 (T): ----- -0.384 ----- 2.613 -1.042 ----- RESID 44 (C): ----- -0.208 ----- -3.865 12.147 ----- RESID 45 (P): ----- 0.063 0.278 -0.177 0.172 ----- RESID 46 (G): 2.158 ----- 0.654 0.149 ----- -0.042 RESID 47 (D): -0.605 0.457 1.138 -0.300 -0.450 0.348 RESID 48 (Y): 2.378 0.175 -2.040 0.408 0.061 -0.087 RESID 49 (V): -0.281 0.215 -0.025 -0.485 0.845 0.913 RESID 50 (L): -1.517 -0.016 -0.296 -0.572 1.786 0.183 RESID 51 (S): 2.353 0.473 -0.562 1.262 0.855 -0.268 RESID 52 (V): -3.525 0.443 0.003 -1.259 1.204 0.015 RESID 53 (S): -1.983 0.189 1.288 -0.247 -0.637 -0.360 RESID 54 (E): 4.602 0.098 -0.121 1.524 -1.480 0.802 RESID 55 (N): 8.663 -0.231 -0.095 0.505 -0.045 0.607 RESID 56 (S): 1.121 0.243 0.564 0.402 0.024 2.347 RESID 57 (R): 2.758 0.785 1.151 -0.474 0.499 -0.112 RESID 58 (V): -1.046 0.512 -0.479 -0.685 3.091 0.011 RESID 59 (S): 0.455 0.305 -1.029 -2.152 2.856 0.862 RESID 60 (H): -4.651 0.131 0.512 -0.290 2.528 -0.189 RESID 61 (Y): 0.383 -0.100 ----- 1.062 1.684 0.029 RESID 62 (I): ----- -0.081 -0.540 0.221 -0.554 ----- RESID 63 (I): -0.047 0.078 0.919 -0.313 1.124 0.382 RESID 64 (N): -4.726 -0.413 1.003 0.466 1.374 0.441 RESID 65 (S): 2.385 -0.144 -0.437 0.077 0.161 -0.042 RESID 66 (L): -1.339 0.026 ----- -0.535 0.407 -0.500 RESID 68 (N): ----- -0.230 -0.903 -0.084 -0.912 ----- RESID 69 (R): -1.752 0.071 ----- 0.133 -0.514 0.224 RESID 70 (R): 0.303 -0.221 0.724 1.861 -2.083 -0.524 RESID 71 (F): -1.819 -0.124 -0.949 1.598 2.373 0.509 RESID 72 (K): -3.580 0.610 -1.355 -0.423 2.739 0.600 RESID 73 (I): -5.108 0.053 -0.173 -1.110 2.391 0.189 RESID 74 (G): -0.057 ----- -0.528 1.764 ----- 0.242 RESID 75 (D): 7.154 0.546 0.642 -3.081 1.004 -0.168 RESID 76 (Q): -1.582 ----- -0.827 -0.718 1.984 0.454 RESID 77 (E): -3.815 ----- 0.287 -1.141 2.515 -0.463 RESID 78 (F): -4.966 0.012 -0.032 0.324 4.005 0.903 RESID 79 (D): 0.905 -0.227 -0.756 0.413 0.332 0.273 RESID 80 (H): -2.452 -0.057 -0.611 -0.538 0.849 0.090 RESID 81 (L): -0.207 -0.361 ----- -1.442 -0.653 -0.352 RESID 82 (P): ----- -0.405 -0.569 2.679 0.082 ----- RESID 83 (A): 5.430 -0.196 1.026 1.397 -0.220 1.025 RESID 84 (L): 5.085 -1.135 -0.396 1.155 1.455 -0.227 RESID 85 (L): 0.213 -0.394 0.855 0.792 -0.030 0.285 RESID 86 (E): -1.989 -0.525 1.673 0.765 -0.231 1.221 RESID 87 (F): -0.545 -0.064 2.397 1.770 0.788 0.304 RESID 88 (Y): -0.127 0.643 -1.826 2.640 -0.648 -0.214 RESID 89 (K): -2.021 0.424 1.381 1.056 2.081 0.030 RESID 90 (I): 0.652 0.046 -1.122 -0.920 1.565 -0.418 RESID 91 (H): -0.754 -0.008 -1.754 -2.247 -1.800 -0.047 RESID 92 (Y): 3.585 -0.298 1.840 -0.202 2.569 0.750 RESID 93 (L): 1.584 -0.260 -1.127 0.915 -3.495 -0.421 RESID 94 (D): 1.837 0.128 0.490 1.951 -0.113 1.067 RESID 95 (T): -7.206 -0.161 1.246 -1.119 1.890 0.590 RESID 96 (T): 1.135 0.337 -0.329 0.655 0.659 0.503 RESID 97 (T): 0.738 0.659 1.126 0.750 -0.351 -1.144 RESID 98 (L): -5.564 0.050 1.061 4.307 0.977 0.651 RESID 99 (I): 0.035 0.353 -0.872 0.291 1.512 0.785 RESID 100 (E): -2.065 ----- ----- -0.478 -1.520 -0.646 RESID 101 (P): ----- 1.332 0.153 -8.961 -0.422 ----- RESID 102 (A): 2.905 0.158 ----- -0.041 -0.425 0.243 RESID 103 (P): ----- -0.051 ----- -0.719 -0.239 ----- RESID 104 (R): ----- -0.221 ----- -1.588 ----- ----- RESID 106 (P): ----- ----- -0.991 -4.960 1.411 ----- RESID 107 (S): 2.435 ----- ----- 1.956 1.014 -0.222 RESID 109 (P): ----- ----- 1.618 -0.769 -0.177 ----- RESID 110 (M): -1.875 ----- 0.486 0.215 -3.342 0.298 RESID 111 (G): -2.078 ----- 2.393 -0.592 ----- -0.315 RESID 112 (S): -3.179 ----- ----- -1.765 0.541 -0.142 RESID 113 (V): ----- ----- 0.084 ----- ----- ----- RESID 114 (S): 6.357 ----- 0.289 1.057 0.432 0.115 RESID 115 (A): 1.120 ----- ----- 2.163 -1.265 0.891 RESID 119 (P): ----- ----- 0.433 ----- ----- ----- RESID 120 (T): -4.886 ----- 1.456 -2.222 1.755 0.008 RESID 121 (A): -1.517 ----- ----- 0.482 -2.450 0.325 RESID 122 (E): ----- ----- -0.242 ----- ----- ----- RESID 123 (D): 2.138 ----- 0.138 -2.464 0.530 -0.556 RESID 124 (N): 3.331 ----- 1.149 -0.372 -0.988 0.113 RESID 125 (L): -0.040 ----- 0.609 -1.051 2.088 -0.640 RESID 126 (E): 3.276 ----- 0.067 -1.671 -0.944 0.035 RESID 127 (Y): 3.674 ----- 1.719 -0.288 -0.263 0.353 RESID 128 (V): -9.444 ----- -1.206 -2.426 -1.500 -0.140 RESID 129 (R): 0.350 ----- 1.024 -1.589 -1.116 0.857 RESID 130 (T): 1.929 ----- ----- -0.072 -1.161 -0.548 RESID 131 (L): -0.238 ----- -1.821 -0.702 0.480 0.274 RESID 132 (Y): -6.646 ----- -1.579 -4.433 1.744 -0.450 RESID 133 (D): -1.811 ----- 1.731 -0.965 0.881 -0.129 RESID 134 (F): -2.230 ----- ----- -1.770 -0.209 1.531 RESID 136 (G): ----- ----- -2.785 ----- ----- ----- RESID 137 (N): 2.638 ----- 0.914 -9.858 ----- 1.212 RESID 138 (D): 1.660 ----- 2.161 0.251 ----- 0.458 RESID 139 (A): 3.292 ----- 1.206 1.253 -1.171 0.016 RESID 140 (E): -1.580 ----- 1.700 -0.607 -3.114 0.158 RESID 141 (D): 1.851 ----- 1.200 1.456 -1.438 -0.491 RESID 142 (L): 1.968 ----- ----- -1.037 -1.831 1.367 RESID 143 (P): ----- ----- 1.858 ----- ----- ----- RESID 144 (F): -7.267 ----- -0.013 -0.639 0.051 1.470 RESID 145 (K): 4.177 ----- -0.865 -0.611 -2.894 1.210 RESID 146 (K): 1.653 ----- ----- 1.471 2.090 0.196 RESID 147 (G): ----- ----- 0.926 ----- ----- ----- RESID 148 (E): 2.744 ----- -0.364 2.679 0.638 0.226 RESID 149 (I): 0.256 ----- 2.120 -1.659 -2.932 0.007 RESID 150 (L): 0.896 ----- ----- -0.999 -1.712 -0.258 RESID 151 (V): ----- ----- 0.028 ----- ----- ----- RESID 152 (I): -3.847 ----- ----- -1.339 -0.870 0.011 RESID 153 (I): -2.163 ----- 1.233 ----- ----- ----- RESID 154 (E): 0.455 ----- -0.078 0.155 -0.002 -0.452 RESID 155 (K): -2.400 ----- ----- 0.501 -0.177 0.137 RESID 157 (E): ----- ----- -0.962 -0.702 2.009 ----- RESID 158 (E): -3.239 ----- 0.398 -0.096 -0.454 -0.130 RESID 159 (Q): -6.583 ----- 0.685 -1.822 -0.609 -0.096 RESID 160 (W): 0.839 ----- -1.666 0.267 -0.073 -0.751 RESID 161 (W): -2.135 ----- -1.372 -2.461 1.292 -1.102 RESID 162 (S): -4.358 ----- 1.055 -1.419 0.346 -0.255 RESID 163 (A): 2.291 ----- ----- 0.013 2.547 0.295 RESID 164 (R): -2.611 ----- 0.025 -1.307 3.294 0.152 RESID 165 (N): 1.617 ----- 1.206 -2.793 -0.195 -0.103 RESID 166 (K): -1.631 ----- 0.659 -0.528 -1.468 0.058 RESID 167 (D): 2.476 ----- -0.306 -0.389 0.361 -0.400 RESID 168 (G): 0.208 ----- -0.050 -0.137 ----- 0.261 RESID 169 (R): 3.383 ----- ----- 0.182 -1.812 -0.040 RESID 170 (V): ----- ----- 2.694 ----- ----- ----- RESID 171 (G): -0.560 ----- -1.555 0.532 ----- 0.422 RESID 172 (M): -3.865 ----- 1.500 -3.244 -3.136 -0.170 RESID 173 (I): -4.448 ----- ----- -1.601 0.612 0.350 RESID 174 (P): ----- ----- -1.197 4.900 -1.846 ----- RESID 175 (V): 3.763 ----- ----- -8.023 ----- -0.964 RESID 176 (P): ----- ----- -0.164 ----- ----- ----- RESID 177 (Y): -0.236 ----- -0.115 -1.263 -1.923 0.003 RESID 178 (V): -2.326 ----- -1.071 -0.175 -0.597 0.445 RESID 179 (E): 1.855 ----- -0.451 -3.397 1.290 -0.074 RESID 180 (K): 5.786 ----- 1.523 2.158 -4.388 0.894 RESID 181 (L): 5.313 ----- 0.461 -1.361 -2.213 -0.514 RESID 182 (V): 2.704 ----- 1.421 0.704 -0.065 0.285 RESID 183 (R): -3.761 ----- ----- 2.041 -0.086 -0.081 RESID 184 (S): ----- ----- -0.975 ----- ----- ----- RESID 185 (S): -4.601 ----- ----- 2.425 6.892 0.224 RESID 190 (H): ----- ----- 1.499 -2.409 4.615 ----- RESID 191 (G): -0.192 ----- -0.645 0.854 ----- 0.515 RESID 192 (N): -3.028 -0.550 0.387 5.389 ----- -1.042 RESID 193 (R): -4.769 ----- ----- ----- ----- 0.406 RESID 197 (S): ----- -0.016 1.090 0.218 -0.781 ----- RESID 198 (Y): 3.896 0.317 1.181 -1.271 0.592 -0.116 RESID 199 (G): 3.647 ----- 0.213 -0.124 ----- -0.181 RESID 200 (I): 1.809 ----- ----- 0.010 -0.565 -0.054 RESID 201 (P): ----- ----- -0.530 -9.114 -3.546 ----- RESID 202 (E): 2.093 ----- ----- 6.587 1.254 0.105 RESID 203 (P): ----- ----- ----- -0.405 -0.852 ----- RESID 204 (A): -4.596 -0.217 ----- -0.796 -0.823 -0.317 RESID 205 (H): -1.879 ----- -0.900 ----- ----- -0.602 RESID 206 (A): -3.777 -0.163 ----- -11.667 -1.122 0.121 RESID 207 (Y): 0.528 0.032 ----- -5.130 2.417 0.342 RESID 208 (A): ----- -0.464 1.950 -0.223 -1.792 ----- RESID 209 (Q): -4.934 ----- ----- 8.733 2.417 -0.282 RESID 210 (P): ----- -0.183 ----- -0.550 ----- ----- RESID 211 (Q): ----- -0.129 ----- 0.209 0.311 ----- RESID 212 (T): ----- ----- 2.355 ----- 1.757 ----- RESID 213 (T): -8.942 ----- ----- -2.176 -0.981 0.078 RESID 214 (T): 5.790 ----- ----- -0.803 0.213 -0.153 RESID 215 (P): ----- -0.351 -0.025 0.266 0.057 ----- RESID 216 (L): 4.866 ----- ----- -0.286 1.080 0.542 RESID 217 (P): ----- 0.203 -0.565 -1.499 0.169 ----- RESID 218 (A): 5.390 0.264 -0.347 -0.593 2.278 0.204 RESID 219 (V): 1.986 0.233 ----- -1.992 0.908 0.062 RESID 220 (S): 6.941 -0.256 ----- 0.800 -1.733 0.678 RESID 221 (G): 0.876 ----- -0.772 -0.305 ----- -0.230 RESID 222 (S): -2.098 0.031 ----- 0.823 0.402 0.299 RESID 223 (P): ----- -0.045 ----- 0.711 0.372 ----- RESID 224 (G): -2.548 ----- -0.517 -1.320 ----- -0.111 RESID 225 (A): 1.411 ----- -1.157 -0.413 -0.342 -0.093 RESID 226 (A): -0.694 -0.206 -0.718 0.784 2.263 -0.403 RESID 227 (I): -1.547 0.282 -1.357 -1.551 0.479 -0.068 RESID 228 (T): 3.875 0.027 ----- -5.013 1.637 -0.515 RESID 229 (P): ----- 0.305 ----- -0.551 1.942 ----- RESID 230 (L): 1.107 ----- ----- -0.292 -0.547 0.502 RESID 231 (P): ----- -0.138 -0.183 0.793 -1.218 ----- RESID 232 (S): -1.010 -0.063 ----- 0.567 2.191 -0.305 RESID 233 (T): -0.341 0.144 2.998 0.061 -0.164 0.500 RESID 234 (Q): -5.195 0.433 0.701 -0.288 0.039 -0.477 RESID 235 (N): -3.091 -0.002 0.145 0.426 -0.531 0.117 RESID 236 (G): -0.510 ----- ----- -0.289 ----- -0.209 RESID 237 (P): ----- 0.070 0.222 0.699 -4.733 ----- RESID 238 (V): -0.834 0.348 -1.268 -1.421 7.080 0.234 RESID 239 (F): -3.666 0.853 -0.112 0.487 2.516 0.404 RESID 240 (A): -6.816 -0.162 -1.172 -0.593 1.914 0.702 RESID 241 (K): -5.293 0.494 0.735 -2.004 0.810 0.056 RESID 242 (A): -3.323 0.275 1.248 1.121 0.448 0.399 RESID 243 (I): 0.744 0.315 -0.883 -1.430 1.320 0.897 RESID 244 (Q): 2.544 -0.234 -1.575 0.274 -1.190 -0.263 RESID 245 (K): 2.848 -0.785 0.255 0.380 -0.619 -0.240 RESID 246 (R): 8.679 -0.400 ----- 0.564 -0.243 0.796 RESID 249 (C): ----- 0.093 ----- -1.621 5.098 ----- RESID 250 (A): ----- -0.221 ----- -0.089 -0.360 ----- RESID 251 (Y): -1.546 -0.302 0.756 -0.622 -1.409 -0.541 RESID 252 (D): 0.442 0.004 ----- -1.136 0.921 -0.776 RESID 253 (K): 1.971 0.116 0.545 -2.076 ----- 0.793 RESID 254 (T): -2.469 0.127 0.303 -0.008 0.845 -0.037 RESID 255 (A): -0.396 -0.202 -0.306 -0.079 0.426 -0.109 RESID 256 (L): -0.096 0.015 -0.016 -1.122 1.235 0.545 RESID 257 (A): 1.843 -0.072 0.775 -0.387 -0.705 0.341 RESID 258 (L): -3.432 -0.002 ----- -0.141 -0.404 0.372 RESID 259 (E): 4.726 -0.111 0.248 -1.322 ----- 0.642 RESID 260 (V): 2.891 -1.069 0.464 1.740 -1.087 0.518 RESID 261 (G): -0.614 ----- 2.354 -0.758 ----- -0.255 RESID 262 (D): 1.229 -0.401 -0.033 2.326 -0.504 0.611 RESID 263 (I): -3.009 0.399 -1.068 -0.558 -0.246 -0.142 RESID 264 (V): -1.287 0.326 0.712 -2.737 2.994 0.594 RESID 265 (K): -2.006 -0.003 0.641 0.472 1.325 0.264 RESID 266 (V): 2.705 -0.307 1.401 2.515 -2.954 1.169 RESID 267 (T): -2.901 -0.277 0.824 0.165 -1.332 0.661 RESID 268 (R): -1.265 -0.451 ----- 1.341 2.993 -0.101 RESID 269 (M): 4.839 ----- 0.310 ----- ----- 0.379 RESID 270 (N): -1.388 -0.459 -4.569 1.389 -0.873 -2.019 RESID 271 (I): 4.779 0.329 ----- 0.894 0.672 0.043 RESID 272 (N): ----- -0.102 -0.056 -0.630 -1.518 ----- RESID 273 (G): -0.144 ----- 0.465 0.357 ----- 0.311 RESID 274 (Q): -1.390 0.488 -0.416 -1.081 4.616 0.014 RESID 275 (W): 0.266 -0.053 -2.582 1.787 0.842 0.177 RESID 276 (E): -3.245 -0.197 0.698 -0.791 0.776 -0.412 RESID 277 (G): -1.599 ----- -1.517 2.052 ----- 0.510 RESID 278 (E): -3.119 0.614 0.576 -2.064 2.199 0.755 RESID 279 (V): 0.789 0.163 -1.033 -1.657 0.713 0.842 RESID 280 (N): 6.138 -0.301 -0.606 -7.558 0.087 0.770 RESID 281 (G): -3.978 ----- 0.476 -0.677 ----- 0.841 RESID 282 (R): 4.085 0.134 0.280 -0.594 -0.869 0.202 RESID 283 (K): -4.878 0.129 ----- -1.136 2.013 -0.081 RESID 284 (G): ----- ----- 0.775 0.785 ----- ----- RESID 285 (L): -2.003 0.341 2.611 -0.042 1.817 0.138 RESID 286 (F): -2.831 -0.633 ----- 3.700 0.760 0.006 RESID 287 (P): ----- 0.212 ----- 0.587 3.292 ----- RESID 288 (F): ----- ----- 0.006 2.462 -0.417 ----- RESID 289 (T): -10.423 0.150 1.778 -2.292 2.317 -2.098 RESID 290 (H): 5.385 0.046 0.461 0.758 2.321 -0.345 RESID 291 (V): -3.687 0.701 -2.413 -2.486 2.804 -0.576 RESID 292 (K): -2.948 0.134 0.868 0.251 1.586 0.607 RESID 293 (I): 0.634 -0.165 -0.562 1.599 1.822 0.245 RESID 294 (F): 1.187 -0.062 3.092 0.310 0.397 -0.426 RESID 295 (D): 4.187 0.194 ----- 0.722 -2.902 -0.190 RESID 296 (P): ----- 0.087 -0.154 -1.153 0.360 ----- RESID 297 (Q): 2.505 0.181 ----- -0.836 -0.372 0.360 RESID 299 (P): ----- ----- 1.145 0.537 0.713 ----- RESID 300 (D): -0.923 ----- -0.616 -2.616 -0.709 -0.028 RESID 301 (E): -0.808 ----- ----- 0.708 0.810 -0.390 DATA CS_STAT_INFO N RMS: 3.417 ppm Count: 232 Average Difference: 0.162 +/- 3.421 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 198 Average Difference: -0.024 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 211 Average Difference: -0.148 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 267 Average Difference: 0.288 +/- 2.124 ppm DATA CS_STAT_INFO CB RMS: 2.136 ppm Count: 242 Average Difference: -0.434 +/- 2.096 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 231 Average Difference: -0.148 +/- 0.554 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.680 -0.159 RESID 2 (S): CA 58.326 58.326 58.370 -0.044 RESID 2 (S): CB 64.062 64.062 63.540 0.522 RESID 3 (S): HA 4.465 4.465 4.228 0.237 RESID 3 (S): C 173.887 173.887 173.746 0.141 RESID 3 (S): CA 58.374 58.374 60.636 -2.262 RESID 3 (S): CB 63.920 63.920 63.654 0.266 RESID 4 (A): N 124.755 124.755 123.095 1.660 RESID 4 (A): HA 4.547 4.547 4.531 0.016 RESID 4 (A): CA 52.737 52.737 52.209 0.527 RESID 4 (A): CB 19.636 19.636 18.803 0.833 RESID 4 (A): H 8.244 8.244 7.920 0.324 RESID 5 (R): N 120.383 120.383 127.030 -6.647 RESID 5 (R): HA 4.524 4.524 4.706 -0.182 RESID 5 (R): C 175.611 175.611 174.313 1.298 RESID 5 (R): CA 56.082 56.082 56.099 -0.017 RESID 5 (R): CB 30.695 30.695 31.515 -0.820 RESID 5 (R): H 8.727 8.727 8.643 0.084 RESID 6 (F): N 115.159 115.159 121.099 -5.940 RESID 6 (F): HA 4.786 4.786 4.727 0.059 RESID 6 (F): C 172.076 172.076 173.427 -1.351 RESID 6 (F): CA 56.640 56.640 55.929 0.711 RESID 6 (F): CB 40.378 40.378 40.647 -0.269 RESID 6 (F): H 7.536 7.536 8.001 -0.465 RESID 7 (D): N 121.846 121.846 122.094 -0.248 RESID 7 (D): HA 4.846 4.846 4.765 0.081 RESID 7 (D): CA 52.327 52.327 54.235 -1.908 RESID 7 (D): CB 41.298 41.298 41.634 -0.336 RESID 7 (D): H 9.062 9.062 8.712 0.350 RESID 8 (S): HA 3.950 3.950 4.393 -0.443 RESID 8 (S): C 174.705 174.705 175.306 -0.601 RESID 8 (S): CA 61.937 61.937 60.276 1.661 RESID 8 (S): CB 62.260 62.260 63.228 -0.968 RESID 9 (S): N 114.373 114.373 113.596 0.777 RESID 9 (S): HA 4.529 4.529 4.875 -0.346 RESID 9 (S): C 175.089 175.089 173.449 1.640 RESID 9 (S): CA 59.851 59.851 57.768 2.083 RESID 9 (S): CB 64.246 64.246 63.224 1.022 RESID 9 (S): H 8.722 8.722 8.213 0.509 RESID 10 (D): N 121.818 121.818 123.808 -1.990 RESID 10 (D): HA 4.730 4.730 4.648 0.082 RESID 10 (D): C 174.455 174.455 175.781 -1.326 RESID 10 (D): CA 52.432 52.432 53.608 -1.176 RESID 10 (D): CB 39.607 39.607 40.958 -1.351 RESID 10 (D): H 7.600 7.600 7.952 -0.352 RESID 11 (R): N 125.238 125.238 124.257 0.981 RESID 11 (R): HA 1.936 1.936 2.970 -1.034 RESID 11 (R): C 176.916 176.916 177.718 -0.802 RESID 11 (R): CA 57.451 57.451 57.620 -0.169 RESID 11 (R): CB 43.014 43.014 29.932 13.082 RESID 11 (R): H 7.739 7.739 7.915 -0.176 RESID 12 (S): N 112.065 112.065 112.142 -0.077 RESID 12 (S): HA 4.695 4.695 4.246 0.449 RESID 12 (S): C 175.092 175.092 174.521 0.571 RESID 12 (S): CA 60.785 60.785 58.972 1.813 RESID 12 (S): CB 62.889 62.889 62.980 -0.091 RESID 12 (S): H 7.888 7.888 7.644 0.244 RESID 13 (A): N 122.249 122.249 122.103 0.146 RESID 13 (A): HA 4.216 4.216 4.609 -0.393 RESID 13 (A): C 178.069 178.069 177.596 0.473 RESID 13 (A): CA 53.562 53.562 52.924 0.638 RESID 13 (A): CB 19.339 19.339 20.052 -0.713 RESID 13 (A): H 7.418 7.418 7.642 -0.224 RESID 14 (W): N 107.433 107.433 112.489 -5.056 RESID 14 (W): HA 4.785 4.785 4.603 0.182 RESID 14 (W): C 175.286 175.286 175.517 -0.231 RESID 14 (W): CA 55.212 55.212 55.172 0.040 RESID 14 (W): CB 32.776 32.776 31.080 1.696 RESID 14 (W): H 6.273 6.273 7.079 -0.806 RESID 15 (Y): N 122.315 122.315 123.942 -1.627 RESID 15 (Y): HA 5.436 5.436 4.762 0.674 RESID 15 (Y): C 175.325 175.325 174.698 0.627 RESID 15 (Y): CA 56.609 56.609 58.140 -1.531 RESID 15 (Y): CB 36.940 36.940 37.467 -0.527 RESID 15 (Y): H 8.221 8.221 6.914 1.307 RESID 16 (M): N 126.031 126.031 127.543 -1.512 RESID 16 (M): HA 4.462 4.462 4.305 0.157 RESID 16 (M): CA 53.046 53.046 53.371 -0.325 RESID 16 (M): CB 41.114 41.114 33.602 7.512 RESID 16 (M): H 8.989 8.989 8.338 0.651 RESID 17 (G): CA 45.803 45.803 45.364 0.439 RESID 18 (P): HA 4.675 4.675 4.449 0.226 RESID 18 (P): C 175.943 175.943 175.422 0.521 RESID 18 (P): CA 63.647 63.647 63.456 0.190 RESID 18 (P): CB 29.276 29.276 30.071 -0.795 RESID 19 (V): N 126.159 126.159 121.474 4.685 RESID 19 (V): HA 4.011 4.011 4.327 -0.316 RESID 19 (V): C 175.812 175.812 174.508 1.304 RESID 19 (V): CA 62.355 62.355 60.648 1.707 RESID 19 (V): CB 33.468 33.468 35.966 -2.498 RESID 19 (V): H 7.851 7.851 7.813 0.038 RESID 20 (S): N 123.950 123.950 115.838 8.112 RESID 20 (S): HA 4.453 4.453 4.925 -0.472 RESID 20 (S): CA 57.631 57.631 56.885 0.746 RESID 20 (S): CB 65.951 65.951 66.112 -0.161 RESID 20 (S): H 8.800 8.800 8.247 0.553 RESID 21 (R): N 123.461 123.461 121.962 1.499 RESID 21 (R): HA 3.489 3.489 4.004 -0.515 RESID 21 (R): C 178.164 178.164 178.616 -0.452 RESID 21 (R): CA 60.025 60.025 60.785 -0.760 RESID 21 (R): CB 30.334 30.334 29.848 0.486 RESID 21 (R): H 9.307 9.307 8.841 0.466 RESID 22 (Q): N 116.591 116.591 118.478 -1.887 RESID 22 (Q): HA 4.008 4.008 4.065 -0.057 RESID 22 (Q): CA 59.095 59.095 59.384 -0.289 RESID 22 (Q): CB 29.249 29.249 27.846 1.403 RESID 22 (Q): H 8.394 8.394 8.693 -0.299 RESID 23 (E): N 122.191 122.191 119.062 3.129 RESID 23 (E): HA 4.037 4.037 3.988 0.049 RESID 23 (E): C 178.986 178.986 178.520 0.466 RESID 23 (E): CA 59.081 59.081 59.224 -0.143 RESID 23 (E): CB 31.896 31.896 29.327 2.569 RESID 23 (E): H 8.106 8.106 8.530 -0.424 RESID 24 (A): N 121.964 121.964 122.162 -0.198 RESID 24 (A): HA 3.762 3.762 3.867 -0.105 RESID 24 (A): C 178.653 178.653 179.416 -0.763 RESID 24 (A): CA 55.480 55.480 55.404 0.076 RESID 24 (A): CB 18.049 18.049 18.225 -0.176 RESID 24 (A): H 8.732 8.732 8.368 0.364 RESID 25 (Q): N 116.229 116.229 117.520 -1.291 RESID 25 (Q): HA 3.950 3.950 4.017 -0.067 RESID 25 (Q): C 177.442 177.442 178.532 -1.090 RESID 25 (Q): CA 59.651 59.651 58.709 0.942 RESID 25 (Q): CB 29.308 29.308 28.895 0.412 RESID 25 (Q): H 8.391 8.391 8.229 0.162 RESID 26 (T): N 115.105 115.105 115.578 -0.473 RESID 26 (T): HA 3.920 3.920 4.065 -0.145 RESID 26 (T): C 176.835 176.835 176.903 -0.068 RESID 26 (T): CA 66.335 66.335 66.151 0.184 RESID 26 (T): CB 68.876 68.876 68.561 0.314 RESID 26 (T): H 8.223 8.223 8.154 0.069 RESID 27 (R): N 119.096 119.096 117.683 1.413 RESID 27 (R): HA 4.047 4.047 4.151 -0.104 RESID 27 (R): C 177.245 177.245 176.828 0.417 RESID 27 (R): CA 58.528 58.528 58.391 0.137 RESID 27 (R): CB 30.184 30.184 30.395 -0.211 RESID 27 (R): H 8.093 8.093 7.810 0.283 RESID 28 (L): N 114.602 114.602 115.306 -0.704 RESID 28 (L): HA 4.325 4.325 4.540 -0.215 RESID 28 (L): C 177.197 177.197 176.372 0.825 RESID 28 (L): CA 55.143 55.143 54.067 1.076 RESID 28 (L): CB 44.902 44.902 43.298 1.604 RESID 28 (L): H 7.438 7.438 7.361 0.077 RESID 29 (Q): N 121.312 121.312 120.244 1.068 RESID 29 (Q): HA 3.856 3.856 4.152 -0.296 RESID 29 (Q): C 178.048 178.048 176.797 1.251 RESID 29 (Q): CA 57.691 57.691 57.268 0.423 RESID 29 (Q): CB 27.293 27.293 28.086 -0.793 RESID 29 (Q): H 8.250 8.250 7.918 0.332 RESID 30 (G): N 116.768 116.768 115.858 0.910 RESID 30 (G): C 174.914 174.914 174.705 0.209 RESID 30 (G): CA 45.491 45.491 45.674 -0.183 RESID 30 (G): H 9.135 9.135 8.476 0.659 RESID 31 (Q): N 117.979 117.979 119.910 -1.931 RESID 31 (Q): HA 4.329 4.329 4.248 0.081 RESID 31 (Q): C 177.174 177.174 176.503 0.671 RESID 31 (Q): CA 53.910 53.910 54.365 -0.455 RESID 31 (Q): CB 29.574 29.574 29.268 0.306 RESID 31 (Q): H 7.695 7.695 7.521 0.174 RESID 32 (R): N 123.918 123.918 120.451 3.467 RESID 32 (R): HA 3.940 3.940 4.019 -0.079 RESID 32 (R): C 175.810 175.810 175.858 -0.048 RESID 32 (R): CA 56.770 56.770 56.504 0.266 RESID 32 (R): CB 30.074 30.074 30.024 0.050 RESID 32 (R): H 8.955 8.955 8.557 0.398 RESID 33 (H): N 122.248 122.248 122.436 -0.188 RESID 33 (H): HA 4.627 4.627 4.566 0.061 RESID 33 (H): C 177.089 177.089 176.551 0.538 RESID 33 (H): CA 55.858 55.858 56.868 -1.010 RESID 33 (H): CB 28.648 28.648 29.869 -1.221 RESID 33 (H): H 8.302 8.302 8.324 -0.022 RESID 34 (G): N 109.518 109.518 112.800 -3.282 RESID 34 (G): C 176.730 176.730 173.723 3.007 RESID 34 (G): CA 45.967 45.967 44.870 1.097 RESID 34 (G): H 9.496 9.496 9.331 0.165 RESID 35 (M): N 125.193 125.193 121.881 3.312 RESID 35 (M): HA 5.750 5.750 5.808 -0.058 RESID 35 (M): C 174.388 174.388 175.060 -0.672 RESID 35 (M): CA 55.762 55.762 56.286 -0.524 RESID 35 (M): CB 32.706 32.706 34.171 -1.465 RESID 35 (M): H 8.359 8.359 7.404 0.955 RESID 36 (F): N 123.311 123.311 116.894 6.417 RESID 36 (F): HA 5.985 5.985 5.801 0.184 RESID 36 (F): C 172.140 172.140 172.856 -0.716 RESID 36 (F): CA 55.755 55.755 55.377 0.378 RESID 36 (F): CB 45.197 45.197 42.758 2.439 RESID 36 (F): H 8.261 8.261 7.914 0.347 RESID 37 (L): N 114.652 114.652 116.019 -1.367 RESID 37 (L): HA 4.489 4.489 4.990 -0.501 RESID 37 (L): C 174.033 174.033 174.991 -0.958 RESID 37 (L): CA 55.382 55.382 54.467 0.915 RESID 37 (L): CB 44.791 44.791 45.680 -0.889 RESID 37 (L): H 9.292 9.292 8.979 0.313 RESID 38 (V): N 121.009 121.009 122.691 -1.682 RESID 38 (V): HA 5.504 5.504 4.748 0.756 RESID 38 (V): C 173.581 173.581 175.848 -2.267 RESID 38 (V): CA 61.316 61.316 61.549 -0.233 RESID 38 (V): CB 33.302 33.302 31.946 1.356 RESID 38 (V): H 8.991 8.991 8.556 0.435 RESID 39 (R): N 124.863 124.863 128.048 -3.185 RESID 39 (R): HA 5.444 5.444 4.925 0.519 RESID 39 (R): C 175.772 175.772 174.769 1.003 RESID 39 (R): CA 52.558 52.558 53.580 -1.022 RESID 39 (R): CB 34.980 34.980 32.488 2.492 RESID 39 (R): H 9.569 9.569 8.479 1.090 RESID 40 (D): N 122.330 122.330 120.584 1.746 RESID 40 (D): HA 4.785 4.785 5.046 -0.261 RESID 40 (D): C 176.332 176.332 175.713 0.619 RESID 40 (D): CA 55.334 55.334 55.146 0.188 RESID 40 (D): CB 40.650 40.650 42.265 -1.615 RESID 40 (D): H 8.413 8.413 8.467 -0.054 RESID 41 (S): N 114.363 114.363 120.992 -6.629 RESID 41 (S): HA 4.506 4.506 4.788 -0.282 RESID 41 (S): CA 57.525 57.525 57.352 0.173 RESID 41 (S): CB 63.706 63.706 64.701 -0.995 RESID 41 (S): H 7.791 7.791 8.242 -0.451 RESID 42 (S): N 126.932 126.932 116.767 10.165 RESID 42 (S): HA 4.410 4.410 4.803 -0.393 RESID 42 (S): CA 60.362 60.362 57.733 2.629 RESID 42 (S): CB 63.707 63.707 63.289 0.418 RESID 42 (S): H 10.519 10.519 8.779 1.740 RESID 43 (T): HA 4.097 4.097 4.214 -0.117 RESID 43 (T): CA 64.722 64.722 64.893 -0.171 RESID 43 (T): CB 69.439 69.439 69.730 -0.291 RESID 44 (C): HA 5.100 5.100 4.811 0.289 RESID 44 (C): CA 51.779 51.779 56.729 -4.950 RESID 44 (C): CB 41.314 41.314 29.913 11.401 RESID 45 (P): HA 4.278 4.278 4.161 0.117 RESID 45 (P): C 178.127 178.127 176.980 1.147 RESID 45 (P): CA 64.151 64.151 64.728 -0.577 RESID 45 (P): CB 31.596 31.596 30.477 1.119 RESID 46 (G): N 114.947 114.947 112.801 2.146 RESID 46 (G): C 174.701 174.701 173.142 1.559 RESID 46 (G): CA 45.225 45.225 44.773 0.452 RESID 46 (G): H 8.812 8.812 8.669 0.143 RESID 47 (D): N 120.862 120.862 122.150 -1.288 RESID 47 (D): HA 5.235 5.235 4.728 0.507 RESID 47 (D): C 176.480 176.480 174.854 1.626 RESID 47 (D): CA 53.591 53.591 53.634 -0.043 RESID 47 (D): CB 41.707 41.707 42.488 -0.781 RESID 47 (D): H 7.997 7.997 8.078 -0.081 RESID 48 (Y): N 118.473 118.473 116.211 2.262 RESID 48 (Y): HA 5.431 5.431 5.265 0.166 RESID 48 (Y): C 173.783 173.783 175.336 -1.553 RESID 48 (Y): CA 56.891 56.891 56.238 0.653 RESID 48 (Y): CB 43.274 43.274 42.858 0.416 RESID 48 (Y): H 8.892 8.892 8.976 -0.084 RESID 49 (V): N 119.105 119.105 119.222 -0.117 RESID 49 (V): HA 4.800 4.800 4.751 0.049 RESID 49 (V): C 174.397 174.397 174.913 -0.516 RESID 49 (V): CA 61.439 61.439 61.643 -0.204 RESID 49 (V): CB 35.388 35.388 34.123 1.265 RESID 49 (V): H 9.661 9.661 8.580 1.081 RESID 50 (L): N 129.599 129.599 131.533 -1.934 RESID 50 (L): HA 5.033 5.033 5.099 -0.066 RESID 50 (L): C 175.001 175.001 175.341 -0.340 RESID 50 (L): CA 53.352 53.352 53.584 -0.232 RESID 50 (L): CB 44.062 44.062 42.033 2.029 RESID 50 (L): H 9.405 9.405 9.275 0.130 RESID 51 (S): N 126.895 126.895 124.425 2.470 RESID 51 (S): HA 5.731 5.731 5.188 0.543 RESID 51 (S): C 173.094 173.094 173.616 -0.522 RESID 51 (S): CA 58.834 58.834 57.377 1.457 RESID 51 (S): CB 64.977 64.977 63.998 0.979 RESID 51 (S): H 9.094 9.094 9.026 0.068 RESID 52 (V): N 121.777 121.777 126.151 -4.374 RESID 52 (V): HA 5.066 5.066 4.672 0.394 RESID 52 (V): C 174.573 174.573 174.515 0.058 RESID 52 (V): CA 59.535 59.535 61.148 -1.613 RESID 52 (V): CB 36.834 36.834 35.454 1.380 RESID 52 (V): H 8.816 8.816 8.817 -0.001 RESID 53 (S): N 120.489 120.489 120.581 -0.092 RESID 53 (S): HA 4.811 4.811 4.727 0.084 RESID 53 (S): C 174.065 174.065 172.682 1.383 RESID 53 (S): CA 57.496 57.496 57.624 -0.128 RESID 53 (S): CB 62.623 62.623 63.574 -0.951 RESID 53 (S): H 8.780 8.780 9.139 -0.359 RESID 54 (E): N 132.020 132.020 128.031 3.989 RESID 54 (E): HA 4.250 4.250 4.547 -0.297 RESID 54 (E): C 175.387 175.387 174.800 0.587 RESID 54 (E): CA 56.999 56.999 55.457 1.542 RESID 54 (E): CB 32.556 32.556 33.542 -0.986 RESID 54 (E): H 8.472 8.472 7.680 0.792 RESID 55 (N): N 126.517 126.517 116.908 9.609 RESID 55 (N): HA 4.220 4.220 4.114 0.106 RESID 55 (N): C 174.546 174.546 174.552 -0.006 RESID 55 (N): CA 54.770 54.770 54.097 0.673 RESID 55 (N): CB 37.314 37.314 37.423 -0.110 RESID 55 (N): H 8.853 8.853 8.265 0.588 RESID 56 (S): N 112.009 112.009 110.674 1.335 RESID 56 (S): HA 4.334 4.334 4.302 0.032 RESID 56 (S): C 173.354 173.354 173.625 -0.271 RESID 56 (S): CA 59.966 59.966 59.559 0.407 RESID 56 (S): CB 62.242 62.242 62.720 -0.478 RESID 56 (S): H 10.418 10.418 7.959 2.459 RESID 57 (R): N 121.764 121.764 119.438 2.326 RESID 57 (R): HA 5.167 5.167 4.394 0.773 RESID 57 (R): C 174.983 174.983 174.366 0.617 RESID 57 (R): CA 54.550 54.550 55.247 -0.697 RESID 57 (R): CB 31.886 31.886 30.739 1.147 RESID 57 (R): H 8.097 8.097 7.720 0.377 RESID 58 (V): N 121.866 121.866 122.096 -0.230 RESID 58 (V): HA 4.768 4.768 4.411 0.357 RESID 58 (V): C 175.388 175.388 176.066 -0.678 RESID 58 (V): CA 61.818 61.818 62.504 -0.686 RESID 58 (V): CB 34.135 34.135 31.331 2.804 RESID 58 (V): H 8.081 8.081 8.060 0.021 RESID 59 (S): N 124.445 124.445 123.620 0.825 RESID 59 (S): HA 4.462 4.462 4.326 0.136 RESID 59 (S): C 172.185 172.185 173.614 -1.429 RESID 59 (S): CA 56.629 56.629 58.639 -2.010 RESID 59 (S): CB 66.218 66.218 63.584 2.634 RESID 59 (S): H 9.082 9.082 8.008 1.074 RESID 60 (H): N 121.224 121.224 125.952 -4.728 RESID 60 (H): HA 4.885 4.885 4.714 0.171 RESID 60 (H): C 174.674 174.674 173.931 0.743 RESID 60 (H): CA 54.900 54.900 55.664 -0.764 RESID 60 (H): CB 32.331 32.331 29.806 2.525 RESID 60 (H): H 8.331 8.331 8.705 -0.374 RESID 61 (Y): N 124.780 124.780 124.489 0.291 RESID 61 (Y): HA 4.655 4.655 4.731 -0.076 RESID 61 (Y): CA 57.409 57.409 56.594 0.815 RESID 61 (Y): CB 39.785 39.785 39.160 0.625 RESID 61 (Y): H 9.273 9.273 9.164 0.109 RESID 62 (I): HA 4.298 4.298 4.356 -0.058 RESID 62 (I): C 174.817 174.817 175.596 -0.779 RESID 62 (I): CA 61.908 61.908 61.959 -0.051 RESID 62 (I): CB 38.321 38.321 39.332 -1.011 RESID 63 (I): N 128.552 128.552 126.365 2.187 RESID 63 (I): HA 4.788 4.788 4.824 -0.036 RESID 63 (I): C 175.982 175.982 174.720 1.262 RESID 63 (I): CA 59.629 59.629 59.953 -0.324 RESID 63 (I): CB 39.747 39.747 39.191 0.556 RESID 63 (I): H 9.155 9.155 9.015 0.140 RESID 64 (N): N 123.240 123.240 127.029 -3.789 RESID 64 (N): HA 4.857 4.857 5.072 -0.215 RESID 64 (N): C 175.324 175.324 174.550 0.774 RESID 64 (N): CA 53.736 53.736 52.716 1.020 RESID 64 (N): CB 41.531 41.531 41.096 0.435 RESID 64 (N): H 9.379 9.379 8.511 0.868 RESID 65 (S): N 121.157 121.157 118.137 3.020 RESID 65 (S): HA 4.548 4.548 4.614 -0.066 RESID 65 (S): C 174.328 174.328 174.541 -0.213 RESID 65 (S): CA 58.306 58.306 58.099 0.207 RESID 65 (S): CB 62.878 62.878 62.577 0.301 RESID 65 (S): H 9.195 9.195 8.599 0.596 RESID 66 (L): N 127.417 127.417 128.885 -1.468 RESID 66 (L): HA 4.605 4.605 4.550 0.055 RESID 66 (L): CA 52.888 52.888 53.209 -0.321 RESID 66 (L): CB 41.799 41.799 41.579 0.220 RESID 66 (L): H 8.143 8.143 8.418 -0.275 RESID 68 (N): HA 4.386 4.386 4.601 -0.215 RESID 68 (N): C 174.487 174.487 175.532 -1.045 RESID 68 (N): CA 53.365 53.365 52.508 0.857 RESID 68 (N): CB 36.778 36.778 37.010 -0.232 RESID 69 (R): N 111.329 111.329 117.326 -5.997 RESID 69 (R): HA 3.876 3.876 3.863 0.013 RESID 69 (R): CA 57.393 57.393 57.250 0.143 RESID 69 (R): CB 26.665 26.665 27.929 -1.264 RESID 69 (R): H 8.191 8.191 8.007 0.184 RESID 70 (R): N 116.120 116.120 114.538 1.582 RESID 70 (R): HA 4.556 4.556 5.155 -0.599 RESID 70 (R): C 174.882 174.882 174.581 0.301 RESID 70 (R): CA 55.509 55.509 54.004 1.505 RESID 70 (R): CB 31.771 31.771 32.997 -1.226 RESID 70 (R): H 6.667 6.667 7.685 -1.018 RESID 71 (F): N 116.313 116.313 116.860 -0.547 RESID 71 (F): HA 5.540 5.540 5.689 -0.149 RESID 71 (F): C 174.391 174.391 174.753 -0.362 RESID 71 (F): CA 57.528 57.528 56.169 1.359 RESID 71 (F): CB 44.115 44.115 42.913 1.202 RESID 71 (F): H 8.700 8.700 8.951 -0.251 RESID 72 (K): N 122.770 122.770 125.235 -2.465 RESID 72 (K): HA 5.483 5.483 4.924 0.559 RESID 72 (K): C 173.923 173.923 175.666 -1.743 RESID 72 (K): CA 54.855 54.855 55.055 -0.200 RESID 72 (K): CB 37.710 37.710 33.067 4.643 RESID 72 (K): H 9.138 9.138 8.720 0.418 RESID 73 (I): N 124.576 124.576 130.827 -6.251 RESID 73 (I): HA 4.955 4.955 5.238 -0.283 RESID 73 (I): C 175.728 175.728 176.029 -0.301 RESID 73 (I): CA 58.935 58.935 59.653 -0.718 RESID 73 (I): CB 40.965 40.965 36.922 4.043 RESID 73 (I): H 8.826 8.826 8.662 0.164 RESID 74 (G): N 118.718 118.718 119.422 -0.704 RESID 74 (G): C 174.436 174.436 173.579 0.857 RESID 74 (G): CA 47.401 47.401 46.249 1.152 RESID 74 (G): H 9.317 9.317 9.080 0.237 RESID 75 (D): N 125.691 125.691 126.037 -0.346 RESID 75 (D): HA 4.713 4.713 4.795 -0.082 RESID 75 (D): C 175.841 175.841 176.045 -0.204 RESID 75 (D): CA 53.815 53.815 54.572 -0.757 RESID 75 (D): CB 41.288 41.288 42.050 -0.762 RESID 75 (D): H 8.665 8.665 8.636 0.029 RESID 76 (Q): N 120.368 120.368 119.655 0.713 RESID 76 (Q): C 173.630 173.630 174.550 -0.920 RESID 76 (Q): CA 54.254 54.254 54.886 -0.632 RESID 76 (Q): CB 31.248 31.248 29.738 1.510 RESID 76 (Q): H 8.289 8.289 7.744 0.545 RESID 77 (E): N 120.435 120.435 121.922 -1.487 RESID 77 (E): C 175.484 175.484 174.805 0.679 RESID 77 (E): CA 54.203 54.203 54.488 -0.285 RESID 77 (E): CB 33.141 33.141 31.066 2.075 RESID 77 (E): H 7.732 7.732 8.221 -0.489 RESID 78 (F): N 117.911 117.911 123.448 -5.537 RESID 78 (F): HA 4.659 4.659 4.812 -0.153 RESID 78 (F): C 175.673 175.673 176.223 -0.550 RESID 78 (F): CA 57.160 57.160 56.113 1.047 RESID 78 (F): CB 45.405 45.405 41.655 3.750 RESID 78 (F): H 9.235 9.235 8.793 0.442 RESID 79 (D): N 119.296 119.296 118.565 0.731 RESID 79 (D): HA 4.462 4.462 4.538 -0.076 RESID 79 (D): C 174.482 174.482 175.862 -1.380 RESID 79 (D): CA 56.629 56.629 56.737 -0.108 RESID 79 (D): CB 41.697 41.697 41.442 0.255 RESID 79 (D): H 9.187 9.187 8.789 0.398 RESID 80 (H): N 107.631 107.631 110.294 -2.663 RESID 80 (H): HA 5.022 5.022 5.122 -0.100 RESID 80 (H): C 174.626 174.626 174.770 -0.144 RESID 80 (H): CA 54.223 54.223 54.957 -0.734 RESID 80 (H): CB 32.205 32.205 31.458 0.747 RESID 80 (H): H 7.200 7.200 7.177 0.023 RESID 81 (L): N 120.710 120.710 121.213 -0.503 RESID 81 (L): HA 3.804 3.804 4.128 -0.324 RESID 81 (L): CA 58.709 58.709 60.097 -1.388 RESID 81 (L): CB 39.646 39.646 40.014 -0.368 RESID 81 (L): H 8.886 8.886 9.143 -0.257 RESID 82 (P): HA 4.020 4.020 4.407 -0.387 RESID 82 (P): C 175.619 175.619 176.711 -1.092 RESID 82 (P): CA 67.025 67.025 64.508 2.517 RESID 82 (P): CB 30.962 30.962 31.263 -0.301 RESID 83 (A): N 124.281 124.281 118.536 5.745 RESID 83 (A): HA 4.019 4.019 4.227 -0.208 RESID 83 (A): C 179.709 179.709 179.113 0.596 RESID 83 (A): CA 54.985 54.985 53.464 1.521 RESID 83 (A): CB 18.425 18.425 19.437 -1.012 RESID 83 (A): H 8.527 8.527 7.451 1.076 RESID 84 (L): N 122.960 122.960 117.752 5.208 RESID 84 (L): HA 1.917 1.917 3.101 -1.184 RESID 84 (L): C 177.652 177.652 178.209 -0.557 RESID 84 (L): CA 58.261 58.261 57.276 0.985 RESID 84 (L): CB 42.544 42.544 41.044 1.500 RESID 84 (L): H 6.982 6.982 7.353 -0.371 RESID 85 (L): N 117.940 117.940 118.742 -0.802 RESID 85 (L): HA 3.463 3.463 3.818 -0.355 RESID 85 (L): C 178.809 178.809 178.670 0.139 RESID 85 (L): CA 57.522 57.522 57.543 -0.021 RESID 85 (L): CB 41.242 41.242 41.195 0.047 RESID 85 (L): H 7.773 7.773 7.827 -0.054 RESID 86 (E): N 115.762 115.762 116.909 -1.147 RESID 86 (E): HA 3.540 3.540 4.017 -0.477 RESID 86 (E): C 180.228 180.228 177.339 2.889 RESID 86 (E): CA 58.943 58.943 58.003 0.940 RESID 86 (E): CB 29.561 29.561 29.583 -0.022 RESID 86 (E): H 8.300 8.300 7.893 0.407 RESID 87 (F): N 121.135 121.135 119.305 1.830 RESID 87 (F): HA 4.122 4.122 4.180 -0.058 RESID 87 (F): C 179.497 179.497 176.749 2.748 RESID 87 (F): CA 62.090 62.090 60.024 2.066 RESID 87 (F): CB 40.103 40.103 39.499 0.604 RESID 87 (F): H 7.717 7.717 7.322 0.395 RESID 88 (Y): N 116.579 116.579 117.039 -0.460 RESID 88 (Y): HA 4.933 4.933 4.239 0.694 RESID 88 (Y): C 174.799 174.799 176.665 -1.866 RESID 88 (Y): CA 61.333 61.333 58.297 3.036 RESID 88 (Y): CB 36.539 36.539 37.129 -0.590 RESID 88 (Y): H 7.478 7.478 7.407 0.071 RESID 89 (K): N 117.737 117.737 118.788 -1.051 RESID 89 (K): HA 4.466 4.466 4.021 0.445 RESID 89 (K): C 178.417 178.417 176.968 1.449 RESID 89 (K): CA 59.486 59.486 58.435 1.051 RESID 89 (K): CB 34.523 34.523 32.344 2.179 RESID 89 (K): H 7.505 7.505 7.574 -0.069 RESID 90 (I): N 110.972 110.972 111.211 -0.239 RESID 90 (I): HA 4.181 4.181 4.171 0.010 RESID 90 (I): C 174.571 174.571 175.926 -1.355 RESID 90 (I): CA 60.516 60.516 61.468 -0.952 RESID 90 (I): CB 39.979 39.979 37.802 2.177 RESID 90 (I): H 6.710 6.710 7.253 -0.543 RESID 91 (H): N 119.479 119.479 119.656 -0.177 RESID 91 (H): HA 4.357 4.357 4.319 0.038 RESID 91 (H): C 172.751 172.751 175.077 -2.326 RESID 91 (H): CA 55.066 55.066 56.077 -1.011 RESID 91 (H): CB 29.756 29.756 31.115 -1.359 RESID 91 (H): H 7.460 7.460 7.244 0.216 RESID 92 (Y): N 117.642 117.642 115.464 2.178 RESID 92 (Y): HA 4.131 4.131 4.352 -0.221 RESID 92 (Y): C 177.348 177.348 175.684 1.664 RESID 92 (Y): CA 58.627 58.627 58.007 0.620 RESID 92 (Y): CB 39.481 39.481 35.694 3.787 RESID 92 (Y): H 8.067 8.067 7.498 0.569 RESID 93 (L): N 123.560 123.560 115.144 8.416 RESID 93 (L): HA 4.104 4.104 4.739 -0.635 RESID 93 (L): C 175.610 175.610 176.799 -1.189 RESID 93 (L): CA 56.381 56.381 54.353 2.028 RESID 93 (L): CB 38.896 38.896 40.476 -1.580 RESID 93 (L): H 7.907 7.907 8.034 -0.127 RESID 94 (D): N 118.194 118.194 117.877 0.317 RESID 94 (D): HA 4.940 4.940 4.841 0.099 RESID 94 (D): C 176.123 176.123 176.080 0.043 RESID 94 (D): CA 56.235 56.235 54.603 1.632 RESID 94 (D): CB 42.078 42.078 41.080 0.998 RESID 94 (D): H 8.640 8.640 7.746 0.894 RESID 95 (T): N 105.073 105.073 115.076 -10.003 RESID 95 (T): HA 4.318 4.318 3.918 0.400 RESID 95 (T): C 174.685 174.685 174.229 0.456 RESID 95 (T): CA 60.756 60.756 65.056 -4.300 RESID 95 (T): CB 71.058 71.058 68.421 2.637 RESID 95 (T): H 8.576 8.576 8.427 0.149 RESID 96 (T): N 116.817 116.817 114.618 2.199 RESID 96 (T): HA 5.129 5.129 4.808 0.321 RESID 96 (T): C 172.464 172.464 173.072 -0.608 RESID 96 (T): CA 60.762 60.762 60.295 0.467 RESID 96 (T): CB 71.425 71.425 70.304 1.121 RESID 96 (T): H 8.205 8.205 7.982 0.223 RESID 97 (T): N 114.324 114.324 113.996 0.328 RESID 97 (T): HA 5.128 5.128 4.282 0.846 RESID 97 (T): C 175.480 175.480 174.413 1.067 RESID 97 (T): CA 60.233 60.233 60.192 0.041 RESID 97 (T): CB 70.415 70.415 70.144 0.271 RESID 97 (T): H 7.128 7.128 8.205 -1.077 RESID 98 (L): N 116.674 116.674 122.101 -5.427 RESID 98 (L): HA 4.075 4.075 4.031 0.044 RESID 98 (L): C 177.892 177.892 176.723 1.169 RESID 98 (L): CA 59.597 59.597 54.880 4.717 RESID 98 (L): CB 41.172 41.172 40.075 1.097 RESID 98 (L): H 8.743 8.743 7.736 1.007 RESID 99 (I): N 122.988 122.988 122.811 0.177 RESID 99 (I): HA 4.415 4.415 4.040 0.375 RESID 99 (I): C 175.055 175.055 176.073 -1.018 RESID 99 (I): CA 62.183 62.183 62.331 -0.148 RESID 99 (I): CB 40.252 40.252 38.798 1.454 RESID 99 (I): H 8.998 8.998 8.193 0.805 RESID 100 (E): N 114.067 114.067 113.926 0.141 RESID 100 (E): CA 52.910 52.910 53.666 -0.756 RESID 100 (E): CB 31.155 31.155 30.902 0.253 RESID 100 (E): H 7.332 7.332 8.103 -0.771 RESID 101 (P): HA 4.952 4.952 4.014 0.938 RESID 101 (P): C 175.976 175.976 176.169 -0.193 RESID 101 (P): CA 53.312 53.312 61.944 -8.633 RESID 101 (P): CB 31.598 31.598 32.149 -0.551 RESID 102 (A): N 125.968 125.968 124.004 1.964 RESID 102 (A): HA 4.516 4.516 4.369 0.147 RESID 102 (A): CA 49.852 49.852 49.653 0.200 RESID 102 (A): CB 17.766 17.766 18.461 -0.695 RESID 102 (A): H 8.232 8.232 7.993 0.239 RESID 103 (P): HA 4.283 4.283 4.485 -0.202 RESID 103 (P): CA 62.435 62.435 63.152 -0.717 RESID 103 (P): CB 32.145 32.145 32.417 -0.272 RESID 104 (R): HA 4.004 4.004 4.216 -0.212 RESID 104 (R): CA 56.660 56.660 56.021 0.639 RESID 106 (P): C 174.587 174.587 176.319 -1.732 RESID 106 (P): CA 57.867 57.867 63.401 -5.535 RESID 106 (P): CB 31.942 31.942 31.701 0.241 RESID 107 (S): N 121.280 121.280 115.063 6.217 RESID 107 (S): CA 61.772 61.772 57.809 3.963 RESID 107 (S): CB 63.234 63.234 62.579 0.655 RESID 107 (S): H 8.132 8.132 8.426 -0.294 RESID 109 (P): C 177.129 177.129 176.281 0.848 RESID 109 (P): CA 62.638 62.638 62.774 -0.136 RESID 109 (P): CB 30.970 30.970 32.220 -1.250 RESID 110 (M): N 120.772 120.772 123.420 -2.648 RESID 110 (M): C 176.892 176.892 176.529 0.363 RESID 110 (M): CA 55.310 55.310 55.182 0.128 RESID 110 (M): CB 32.202 32.202 31.691 0.511 RESID 110 (M): H 8.430 8.430 8.305 0.125 RESID 111 (G): N 110.158 110.158 113.314 -3.156 RESID 111 (G): C 177.430 177.430 173.622 3.808 RESID 111 (G): CA 44.951 44.951 44.406 0.545 RESID 111 (G): H 8.384 8.384 7.952 0.432 RESID 112 (S): N 116.762 116.762 113.590 3.172 RESID 112 (S): CA 55.948 55.948 58.590 -2.642 RESID 112 (S): CB 62.745 62.745 62.851 -0.106 RESID 112 (S): H 8.161 8.161 8.155 0.006 RESID 113 (V): C 176.083 176.083 175.752 0.331 RESID 114 (S): N 119.151 119.151 123.891 -4.740 RESID 114 (S): C 173.638 173.638 174.854 -1.216 RESID 114 (S): CA 58.005 58.005 57.273 0.732 RESID 114 (S): CB 63.169 63.169 64.346 -1.177 RESID 114 (S): H 8.319 8.319 8.249 0.070 RESID 115 (A): N 126.914 126.914 124.433 2.481 RESID 115 (A): CA 51.561 51.561 53.496 -1.935 RESID 115 (A): CB 17.714 17.714 16.745 0.969 RESID 115 (A): H 8.197 8.197 8.550 -0.353 RESID 119 (P): C 177.065 177.065 178.562 -1.497 RESID 120 (T): N 113.976 113.976 104.753 9.223 RESID 120 (T): C 174.461 174.461 173.564 0.897 RESID 120 (T): CA 61.215 61.215 64.175 -2.960 RESID 120 (T): CB 69.508 69.508 67.849 1.659 RESID 120 (T): H 8.138 8.138 8.459 -0.321 RESID 121 (A): N 125.859 125.859 122.701 3.158 RESID 121 (A): CA 52.281 52.281 50.801 1.480 RESID 121 (A): CB 18.623 18.623 21.539 -2.916 RESID 121 (A): H 8.272 8.272 7.831 0.441 RESID 122 (E): C 176.316 176.316 175.533 0.783 RESID 123 (D): N 120.448 120.448 122.478 -2.030 RESID 123 (D): C 175.906 175.906 174.935 0.971 RESID 123 (D): CA 54.167 54.167 54.672 -0.506 RESID 123 (D): CB 40.695 40.695 40.263 0.432 RESID 123 (D): H 8.181 8.181 8.321 -0.140 RESID 124 (N): N 118.207 118.207 120.848 -2.641 RESID 124 (N): C 174.851 174.851 173.208 1.643 RESID 124 (N): CA 52.771 52.771 53.213 -0.442 RESID 124 (N): CB 38.304 38.304 40.238 -1.934 RESID 124 (N): H 8.307 8.307 7.845 0.462 RESID 125 (L): N 121.311 121.311 122.442 -1.131 RESID 125 (L): C 175.750 175.750 175.487 0.263 RESID 125 (L): CA 54.428 54.428 55.812 -1.384 RESID 125 (L): CB 41.350 41.350 40.246 1.104 RESID 125 (L): H 7.747 7.747 8.560 -0.813 RESID 126 (E): N 122.485 122.485 119.813 2.672 RESID 126 (E): C 174.008 174.008 174.178 -0.170 RESID 126 (E): CA 54.855 54.855 56.472 -1.617 RESID 126 (E): CB 30.472 30.472 31.421 -0.949 RESID 126 (E): H 8.453 8.453 8.366 0.087 RESID 127 (Y): N 122.713 122.713 119.741 2.972 RESID 127 (Y): C 176.859 176.859 174.543 2.316 RESID 127 (Y): CA 56.528 56.528 57.281 -0.752 RESID 127 (Y): CB 40.982 40.982 40.707 0.275 RESID 127 (Y): H 8.469 8.469 7.974 0.495 RESID 128 (V): N 112.432 112.432 123.214 -10.782 RESID 128 (V): C 173.150 173.150 174.615 -1.465 RESID 128 (V): CA 57.940 57.940 60.002 -2.062 RESID 128 (V): CB 34.935 34.935 36.581 -1.645 RESID 128 (V): H 9.078 9.078 8.897 0.181 RESID 129 (R): N 120.373 120.373 121.550 -1.177 RESID 129 (R): C 176.539 176.539 175.723 0.816 RESID 129 (R): CA 52.534 52.534 54.125 -1.591 RESID 129 (R): CB 32.942 32.942 32.930 0.012 RESID 129 (R): H 9.010 9.010 8.624 0.386 RESID 130 (T): N 116.637 116.637 116.022 0.615 RESID 130 (T): CA 60.618 60.618 62.124 -1.506 RESID 130 (T): CB 69.170 69.170 69.399 -0.229 RESID 130 (T): H 9.045 9.045 8.332 0.713 RESID 131 (L): N 122.910 122.910 123.493 -0.583 RESID 131 (L): C 175.269 175.269 176.551 -1.282 RESID 131 (L): CA 55.122 55.122 55.123 -0.001 RESID 131 (L): CB 43.108 43.108 42.427 0.681 RESID 131 (L): H 9.224 9.224 8.663 0.561 RESID 132 (Y): N 112.885 112.885 119.641 -6.756 RESID 132 (Y): C 173.818 173.818 175.370 -1.552 RESID 132 (Y): CA 54.230 54.230 58.499 -4.269 RESID 132 (Y): CB 42.672 42.672 41.609 1.063 RESID 132 (Y): H 7.284 7.284 7.957 -0.673 RESID 133 (D): N 118.003 118.003 120.453 -2.450 RESID 133 (D): C 175.779 175.779 174.390 1.389 RESID 133 (D): CA 54.351 54.351 55.677 -1.326 RESID 133 (D): CB 41.241 41.241 40.252 0.989 RESID 133 (D): H 8.399 8.399 8.450 -0.051 RESID 134 (F): N 121.081 121.081 124.031 -2.950 RESID 134 (F): CA 52.552 52.552 55.213 -2.661 RESID 134 (F): CB 41.217 41.217 42.109 -0.892 RESID 134 (F): H 8.797 8.797 7.446 1.351 RESID 136 (G): C 171.616 171.616 174.976 -3.360 RESID 137 (N): N 119.394 119.394 115.649 3.745 RESID 137 (N): C 174.500 174.500 173.776 0.724 RESID 137 (N): CA 44.670 44.670 53.916 -9.245 RESID 137 (N): H 9.477 9.477 8.416 1.061 RESID 138 (D): N 120.608 120.608 118.387 2.221 RESID 138 (D): C 176.987 176.987 174.609 2.378 RESID 138 (D): CA 52.992 52.992 53.377 -0.385 RESID 138 (D): H 8.216 8.216 7.914 0.302 RESID 139 (A): N 124.371 124.371 121.359 3.012 RESID 139 (A): C 178.472 178.472 179.115 -0.643 RESID 139 (A): CA 54.513 54.513 53.779 0.734 RESID 139 (A): CB 18.045 18.045 19.428 -1.383 RESID 139 (A): H 8.565 8.565 8.547 0.018 RESID 140 (E): N 115.022 115.022 117.531 -2.509 RESID 140 (E): C 177.027 177.027 176.037 0.990 RESID 140 (E): CA 56.181 56.181 57.868 -1.688 RESID 140 (E): CB 28.619 28.619 30.605 -1.986 RESID 140 (E): H 8.616 8.616 8.415 0.201 RESID 141 (D): N 121.913 121.913 119.847 2.066 RESID 141 (D): C 175.923 175.923 174.925 0.998 RESID 141 (D): CA 54.736 54.736 53.304 1.432 RESID 141 (D): CB 41.305 41.305 42.489 -1.184 RESID 141 (D): H 7.636 7.636 7.894 -0.258 RESID 142 (L): N 127.651 127.651 126.325 1.326 RESID 142 (L): CA 50.955 50.955 53.063 -2.108 RESID 142 (L): CB 42.343 42.343 43.574 -1.231 RESID 142 (L): H 9.479 9.479 8.152 1.327 RESID 143 (P): C 177.924 177.924 175.883 2.041 RESID 144 (F): N 114.483 114.483 122.162 -7.679 RESID 144 (F): C 175.055 175.055 174.644 0.411 RESID 144 (F): CA 55.543 55.543 54.679 0.864 RESID 144 (F): CB 40.581 40.581 41.914 -1.333 RESID 144 (F): H 8.637 8.637 7.704 0.933 RESID 145 (K): N 121.342 121.342 119.541 1.801 RESID 145 (K): C 176.925 176.925 178.206 -1.281 RESID 145 (K): CA 53.043 53.043 54.513 -1.470 RESID 145 (K): CB 33.804 33.804 34.328 -0.524 RESID 145 (K): H 9.418 9.418 8.753 0.665 RESID 146 (K): N 123.378 123.378 118.879 4.499 RESID 146 (K): CA 57.883 57.883 57.025 0.858 RESID 146 (K): CB 32.008 32.008 32.477 -0.469 RESID 146 (K): H 9.002 9.002 8.705 0.297 RESID 147 (G): C 174.315 174.315 173.302 1.013 RESID 148 (E): N 121.392 121.392 119.943 1.449 RESID 148 (E): C 174.998 174.998 175.166 -0.168 RESID 148 (E): CA 56.867 56.867 54.911 1.956 RESID 148 (E): CB 31.649 31.649 32.137 -0.488 RESID 148 (E): H 7.937 7.937 7.625 0.312 RESID 149 (I): N 120.124 120.124 121.400 -1.276 RESID 149 (I): C 176.647 176.647 174.940 1.707 RESID 149 (I): CA 58.621 58.621 60.014 -1.393 RESID 149 (I): CB 36.952 36.952 38.746 -1.794 RESID 149 (I): H 8.346 8.346 8.563 -0.217 RESID 150 (L): N 126.950 126.950 125.185 1.765 RESID 150 (L): CA 51.967 51.967 52.972 -1.005 RESID 150 (L): CB 44.182 44.182 45.975 -1.793 RESID 150 (L): H 8.988 8.988 9.143 -0.155 RESID 151 (V): C 175.670 175.670 175.431 0.239 RESID 152 (I): N 124.997 124.997 128.445 -3.448 RESID 152 (I): CA 58.331 58.331 60.283 -1.952 RESID 152 (I): CB 34.093 34.093 35.197 -1.104 RESID 152 (I): H 8.673 8.673 8.666 0.007 RESID 153 (I): N 124.710 124.710 129.162 -4.452 RESID 153 (I): C 176.264 176.264 175.458 0.806 RESID 154 (E): N 117.398 117.398 119.314 -1.916 RESID 154 (E): C 173.959 173.959 174.213 -0.254 RESID 154 (E): CA 55.289 55.289 54.827 0.462 RESID 154 (E): CB 32.842 32.842 33.072 -0.230 RESID 154 (E): H 7.818 7.818 8.450 -0.632 RESID 155 (K): N 121.130 121.130 123.917 -2.787 RESID 155 (K): CA 53.022 53.022 52.646 0.376 RESID 155 (K): CB 32.663 32.663 32.929 -0.266 RESID 155 (K): H 8.654 8.654 9.317 -0.663 RESID 157 (E): C 175.190 175.190 176.858 -1.668 RESID 157 (E): CA 53.785 53.785 54.858 -1.073 RESID 157 (E): CB 32.685 32.685 31.342 1.343 RESID 158 (E): N 117.425 117.425 118.014 -0.589 RESID 158 (E): C 178.600 178.600 177.611 0.989 RESID 158 (E): CA 59.044 59.044 58.034 1.010 RESID 158 (E): CB 29.706 29.706 30.182 -0.476 RESID 158 (E): H 8.678 8.678 8.802 -0.124 RESID 159 (Q): N 110.925 110.925 117.935 -7.010 RESID 159 (Q): C 175.539 175.539 174.345 1.194 RESID 159 (Q): CA 54.942 54.942 55.964 -1.022 RESID 159 (Q): CB 28.572 28.572 29.421 -0.849 RESID 159 (Q): H 8.483 8.483 8.258 0.225 RESID 160 (W): N 120.171 120.171 119.252 0.919 RESID 160 (W): C 173.444 173.444 174.929 -1.485 RESID 160 (W): CA 56.175 56.175 55.641 0.534 RESID 160 (W): CB 31.796 31.796 32.709 -0.913 RESID 160 (W): H 6.826 6.826 7.491 -0.665 RESID 161 (W): N 120.687 120.687 120.959 -0.272 RESID 161 (W): C 174.736 174.736 175.796 -1.060 RESID 161 (W): CA 51.889 51.889 54.532 -2.643 RESID 161 (W): CB 32.772 32.772 32.442 0.330 RESID 161 (W): H 8.462 8.462 9.252 -0.790 RESID 162 (S): N 115.691 115.691 119.361 -3.670 RESID 162 (S): C 174.320 174.320 173.474 0.846 RESID 162 (S): CA 57.011 57.011 58.693 -1.682 RESID 162 (S): CB 63.948 63.948 63.017 0.931 RESID 162 (S): H 8.830 8.830 9.023 -0.193 RESID 163 (A): N 130.630 130.630 128.496 2.134 RESID 163 (A): CA 50.029 50.029 49.993 0.036 RESID 163 (A): CB 25.500 25.500 22.275 3.225 RESID 163 (A): H 9.585 9.585 9.188 0.397 RESID 164 (R): N 117.526 117.526 120.679 -3.153 RESID 164 (R): C 176.719 176.719 176.785 -0.066 RESID 164 (R): CA 52.975 52.975 54.036 -1.061 RESID 164 (R): CB 34.260 34.260 30.668 3.592 RESID 164 (R): H 9.097 9.097 9.092 0.005 RESID 165 (N): N 123.935 123.935 123.020 0.915 RESID 165 (N): C 178.484 178.484 177.263 1.221 RESID 165 (N): CA 50.332 50.332 54.261 -3.929 RESID 165 (N): CB 39.487 39.487 39.590 -0.103 RESID 165 (N): H 8.756 8.756 9.050 -0.294 RESID 166 (K): N 118.464 118.464 122.124 -3.660 RESID 166 (K): C 176.967 176.967 177.058 -0.091 RESID 166 (K): CA 58.430 58.430 58.213 0.217 RESID 166 (K): CB 30.918 30.918 32.294 -1.375 RESID 166 (K): H 8.915 8.915 9.560 -0.645 RESID 167 (D): N 118.138 118.138 114.957 3.181 RESID 167 (D): C 176.464 176.464 176.390 0.074 RESID 167 (D): CA 54.212 54.212 54.407 -0.195 RESID 167 (D): CB 41.178 41.178 41.423 -0.245 RESID 167 (D): H 7.508 7.508 8.540 -1.032 RESID 168 (G): N 107.901 107.901 108.319 -0.418 RESID 168 (G): C 173.613 173.613 173.111 0.502 RESID 168 (G): CA 44.783 44.783 45.112 -0.329 RESID 168 (G): H 8.173 8.173 8.080 0.093 RESID 169 (R): N 124.324 124.324 119.457 4.867 RESID 169 (R): CA 56.106 56.106 54.400 1.706 RESID 169 (R): CB 29.648 29.648 32.985 -3.337 RESID 169 (R): H 7.998 7.998 8.131 -0.133 RESID 170 (V): C 177.590 177.590 175.084 2.506 RESID 171 (G): N 112.582 112.582 113.441 -0.859 RESID 171 (G): C 170.991 170.991 172.478 -1.487 RESID 171 (G): CA 45.361 45.361 45.144 0.217 RESID 171 (G): H 9.013 9.013 8.675 0.338 RESID 172 (M): N 117.368 117.368 121.533 -4.165 RESID 172 (M): C 177.921 177.921 176.514 1.407 RESID 172 (M): CA 53.536 53.536 56.939 -3.403 RESID 172 (M): CB 30.838 30.838 33.869 -3.031 RESID 172 (M): H 8.885 8.885 8.769 0.116 RESID 173 (I): N 113.130 113.130 117.430 -4.300 RESID 173 (I): CA 56.284 56.284 57.378 -1.094 RESID 173 (I): CB 40.870 40.870 39.759 1.111 RESID 173 (I): H 9.704 9.704 9.383 0.321 RESID 174 (P): C 176.714 176.714 177.504 -0.790 RESID 174 (P): CA 66.290 66.290 60.636 5.654 RESID 174 (P): CB 28.993 28.993 30.643 -1.650 RESID 175 (V): N 128.066 128.066 123.643 4.423 RESID 175 (V): CA 59.356 59.356 67.676 -8.320 RESID 175 (V): H 7.327 7.327 8.023 -0.696 RESID 176 (P): C 176.351 176.351 176.976 -0.625 RESID 177 (Y): N 115.756 115.756 114.086 1.670 RESID 177 (Y): C 175.011 175.011 176.460 -1.449 RESID 177 (Y): CA 56.756 56.756 58.484 -1.728 RESID 177 (Y): CB 37.507 37.507 38.890 -1.383 RESID 177 (Y): H 7.784 7.784 7.710 0.074 RESID 178 (V): N 111.428 111.428 113.432 -2.004 RESID 178 (V): C 173.417 173.417 174.709 -1.292 RESID 178 (V): CA 58.307 58.307 59.116 -0.809 RESID 178 (V): CB 34.602 34.602 34.913 -0.310 RESID 178 (V): H 7.801 7.801 7.285 0.516 RESID 179 (E): N 118.581 118.581 116.721 1.860 RESID 179 (E): C 175.225 175.225 176.113 -0.888 RESID 179 (E): CA 53.114 53.114 56.419 -3.305 RESID 179 (E): CB 32.712 32.712 30.908 1.804 RESID 179 (E): H 8.819 8.819 9.013 -0.194 RESID 180 (K): N 124.167 124.167 118.112 6.055 RESID 180 (K): C 176.303 176.303 174.409 1.894 RESID 180 (K): CA 57.318 57.318 55.648 1.670 RESID 180 (K): CB 31.675 31.675 36.142 -4.467 RESID 180 (K): H 8.775 8.775 7.760 1.015 RESID 181 (L): N 125.157 125.157 119.557 5.600 RESID 181 (L): C 176.462 176.462 176.907 -0.445 RESID 181 (L): CA 54.470 54.470 56.313 -1.843 RESID 181 (L): CB 41.625 41.625 43.526 -1.901 RESID 181 (L): H 8.084 8.084 8.623 -0.539 RESID 182 (V): N 123.167 123.167 118.029 5.138 RESID 182 (V): C 175.983 175.983 176.149 -0.166 RESID 182 (V): CA 61.613 61.613 62.440 -0.827 RESID 182 (V): CB 32.085 32.085 32.437 -0.352 RESID 182 (V): H 8.345 8.345 7.924 0.421 RESID 183 (R): N 125.775 125.775 119.766 6.009 RESID 183 (R): CA 57.801 57.801 56.944 0.857 RESID 183 (R): CB 30.091 30.091 30.097 -0.006 RESID 183 (R): H 8.530 8.530 8.439 0.091 RESID 184 (S): C 173.239 173.239 174.027 -0.788 RESID 185 (S): N 116.511 116.511 114.657 1.854 RESID 185 (S): CA 58.428 58.428 57.200 1.228 RESID 185 (S): CB 69.737 69.737 62.896 6.841 RESID 185 (S): H 7.944 7.944 7.958 -0.014 RESID 190 (H): C 176.953 176.953 175.289 1.664 RESID 190 (H): CA 54.229 54.229 54.041 0.188 RESID 190 (H): CB 35.112 35.112 29.065 6.047 RESID 191 (G): N 109.491 109.491 111.113 -1.622 RESID 191 (G): C 172.295 172.295 172.901 -0.606 RESID 191 (G): CA 45.227 45.227 44.862 0.365 RESID 191 (G): H 8.719 8.719 8.256 0.463 RESID 192 (N): N 118.700 118.700 117.705 0.995 RESID 192 (N): HA 4.312 4.312 4.486 -0.174 RESID 192 (N): C 176.369 176.369 174.245 2.124 RESID 192 (N): CA 57.787 57.787 53.589 4.198 RESID 192 (N): H 7.508 7.508 8.580 -1.072 RESID 193 (R): N 120.743 120.743 121.697 -0.954 RESID 193 (R): H 9.032 9.032 8.586 0.446 RESID 197 (S): HA 4.388 4.388 4.045 0.343 RESID 197 (S): C 174.133 174.133 173.777 0.356 RESID 197 (S): CA 58.128 58.128 58.624 -0.497 RESID 197 (S): CB 62.966 62.966 63.500 -0.534 RESID 198 (Y): N 121.435 121.435 119.306 2.129 RESID 198 (Y): HA 4.543 4.543 4.623 -0.080 RESID 198 (Y): C 176.230 176.230 176.980 -0.750 RESID 198 (Y): CA 57.536 57.536 58.315 -0.779 RESID 198 (Y): CB 38.279 38.279 39.596 -1.317 RESID 198 (Y): H 8.071 8.071 8.342 -0.271 RESID 199 (G): N 110.039 110.039 110.428 -0.389 RESID 199 (G): C 173.475 173.475 174.042 -0.567 RESID 199 (G): CA 44.805 44.805 46.390 -1.585 RESID 199 (G): H 8.162 8.162 7.935 0.227 RESID 200 (I): N 121.530 121.530 124.646 -3.116 RESID 200 (I): CA 58.102 58.102 57.566 0.535 RESID 200 (I): CB 37.760 37.760 39.376 -1.615 RESID 200 (I): H 7.851 7.851 7.857 -0.006 RESID 201 (P): C 176.485 176.485 175.153 1.332 RESID 201 (P): CA 53.893 53.893 62.550 -8.657 RESID 201 (P): CB 29.042 29.042 32.308 -3.266 RESID 202 (E): N 122.468 122.468 120.987 1.481 RESID 202 (E): CA 62.490 62.490 54.934 7.556 RESID 202 (E): CB 31.170 31.170 29.543 1.627 RESID 202 (E): H 8.328 8.328 8.669 -0.341 RESID 203 (P): CA 62.803 62.803 63.231 -0.428 RESID 203 (P): CB 31.220 31.220 32.218 -0.998 RESID 204 (A): N 123.251 123.251 121.980 1.271 RESID 204 (A): HA 4.180 4.180 4.311 -0.131 RESID 204 (A): CA 52.124 52.124 51.939 0.185 RESID 204 (A): CB 18.892 18.892 19.196 -0.304 RESID 204 (A): H 8.308 8.308 7.787 0.521 RESID 205 (H): N 117.874 117.874 119.914 -2.040 RESID 205 (H): C 173.282 173.282 174.057 -0.775 RESID 205 (H): H 8.045 8.045 8.637 -0.592 RESID 206 (A): N 125.519 125.519 123.014 2.505 RESID 206 (A): HA 4.204 4.204 4.465 -0.261 RESID 206 (A): CA 40.196 40.196 52.111 -11.915 RESID 206 (A): CB 19.407 19.407 20.787 -1.380 RESID 206 (A): H 8.061 8.061 7.764 0.297 RESID 207 (Y): N 120.381 120.381 119.291 1.090 RESID 207 (Y): HA 4.570 4.570 4.079 0.491 RESID 207 (Y): CA 52.572 52.572 58.322 -5.750 RESID 207 (Y): CB 41.333 41.333 35.672 5.661 RESID 207 (Y): H 8.199 8.199 7.347 0.852 RESID 208 (A): HA 4.281 4.281 4.448 -0.167 RESID 208 (A): C 177.736 177.736 177.226 0.510 RESID 208 (A): CA 52.084 52.084 52.044 0.040 RESID 208 (A): CB 18.999 18.999 18.570 0.430 RESID 209 (Q): N 119.295 119.295 124.674 -5.379 RESID 209 (Q): CA 61.474 61.474 52.280 9.194 RESID 209 (Q): CB 32.039 32.039 28.797 3.242 RESID 209 (Q): H 8.125 8.125 7.832 0.293 RESID 210 (P): HA 4.395 4.395 4.387 0.008 RESID 210 (P): CA 62.584 62.584 63.372 -0.788 RESID 211 (Q): HA 4.377 4.377 4.619 -0.241 RESID 211 (Q): CA 55.859 55.859 54.655 1.204 RESID 211 (Q): CB 29.577 29.577 31.419 -1.842 RESID 212 (T): C 176.551 176.551 175.456 1.095 RESID 212 (T): CB 69.890 69.890 69.061 0.829 RESID 213 (T): N 108.487 108.487 117.806 -9.319 RESID 213 (T): CA 61.236 61.236 61.073 0.163 RESID 213 (T): CB 69.091 69.091 68.911 0.180 RESID 213 (T): H 8.243 8.243 8.047 0.196 RESID 214 (T): N 119.445 119.445 122.589 -3.144 RESID 214 (T): CA 59.425 59.425 60.629 -1.204 RESID 214 (T): CB 69.251 69.251 69.093 0.158 RESID 214 (T): H 8.188 8.188 8.160 0.028 RESID 215 (P): HA 4.361 4.361 4.602 -0.241 RESID 215 (P): C 175.422 175.422 175.695 -0.273 RESID 215 (P): CA 63.320 63.320 62.987 0.333 RESID 215 (P): CB 31.918 31.918 31.232 0.686 RESID 216 (L): N 121.602 121.602 122.757 -1.155 RESID 216 (L): CA 52.203 52.203 55.732 -3.529 RESID 216 (L): CB 42.451 42.451 40.576 1.875 RESID 216 (L): H 7.891 7.891 7.888 0.003 RESID 217 (P): HA 4.398 4.398 4.393 0.005 RESID 217 (P): C 176.577 176.577 175.855 0.722 RESID 217 (P): CA 62.984 62.984 63.736 -0.752 RESID 217 (P): CB 32.056 32.056 32.218 -0.162 RESID 218 (A): N 124.087 124.087 117.306 6.781 RESID 218 (A): HA 4.309 4.309 4.444 -0.135 RESID 218 (A): C 177.844 177.844 177.430 0.414 RESID 218 (A): CA 52.379 52.379 51.810 0.569 RESID 218 (A): CB 19.133 19.133 20.458 -1.325 RESID 218 (A): H 8.261 8.261 7.353 0.908 RESID 219 (V): N 118.942 118.942 121.228 -2.286 RESID 219 (V): HA 4.142 4.142 3.852 0.290 RESID 219 (V): CA 62.102 62.102 64.733 -2.631 RESID 219 (V): CB 32.923 32.923 31.585 1.338 RESID 219 (V): H 8.049 8.049 8.628 -0.579 RESID 220 (S): N 119.207 119.207 113.802 5.405 RESID 220 (S): HA 4.436 4.436 4.475 -0.039 RESID 220 (S): CA 57.813 57.813 58.718 -0.905 RESID 220 (S): CB 63.375 63.375 63.448 -0.073 RESID 220 (S): H 8.275 8.275 7.995 0.280 RESID 221 (G): N 110.973 110.973 111.312 -0.339 RESID 221 (G): C 173.962 173.962 173.632 0.330 RESID 221 (G): CA 45.286 45.286 44.706 0.580 RESID 221 (G): H 8.374 8.374 7.378 0.996 RESID 222 (S): N 115.516 115.516 119.508 -3.992 RESID 222 (S): HA 4.763 4.763 4.589 0.174 RESID 222 (S): CA 56.407 56.407 57.127 -0.720 RESID 222 (S): CB 63.993 63.993 63.528 0.465 RESID 222 (S): H 8.155 8.155 8.503 -0.348 RESID 223 (P): HA 4.417 4.417 4.297 0.120 RESID 223 (P): CA 63.805 63.805 64.032 -0.227 RESID 223 (P): CB 32.090 32.090 31.783 0.307 RESID 224 (G): N 109.149 109.149 113.215 -4.066 RESID 224 (G): C 173.813 173.813 174.102 -0.289 RESID 224 (G): CA 44.512 44.512 45.358 -0.846 RESID 224 (G): H 8.376 8.376 8.548 -0.172 RESID 225 (A): N 123.599 123.599 124.868 -1.269 RESID 225 (A): C 177.341 177.341 178.007 -0.666 RESID 225 (A): CA 51.878 51.878 53.120 -1.242 RESID 225 (A): CB 19.169 19.169 19.998 -0.829 RESID 225 (A): H 7.959 7.959 7.757 0.202 RESID 226 (A): N 123.218 123.218 120.804 2.414 RESID 226 (A): HA 4.350 4.350 4.520 -0.170 RESID 226 (A): C 177.520 177.520 176.616 0.904 RESID 226 (A): CA 52.535 52.535 51.592 0.943 RESID 226 (A): CB 19.171 19.171 19.291 -0.120 RESID 226 (A): H 8.169 8.169 8.218 -0.049 RESID 227 (I): N 120.086 120.086 114.765 5.321 RESID 227 (I): HA 4.201 4.201 4.383 -0.182 RESID 227 (I): C 174.814 174.814 175.686 -0.872 RESID 227 (I): CA 60.929 60.929 59.894 1.035 RESID 227 (I): CB 38.872 38.872 38.933 -0.061 RESID 227 (I): H 8.037 8.037 7.529 0.508 RESID 228 (T): N 117.224 117.224 118.100 -0.876 RESID 228 (T): HA 4.203 4.203 4.764 -0.561 RESID 228 (T): CA 57.108 57.108 59.871 -2.764 RESID 228 (T): CB 69.945 69.945 68.964 0.981 RESID 228 (T): H 7.775 7.775 8.632 -0.857 RESID 229 (P): HA 4.750 4.750 4.652 0.098 RESID 229 (P): CA 62.480 62.480 61.915 0.565 RESID 229 (P): CB 33.995 33.995 32.638 1.357 RESID 230 (L): N 123.629 123.629 117.316 6.313 RESID 230 (L): CA 53.076 53.076 52.572 0.504 RESID 230 (L): CB 40.608 40.608 41.694 -1.087 RESID 230 (L): H 8.453 8.453 7.975 0.478 RESID 231 (P): HA 4.412 4.412 4.671 -0.259 RESID 231 (P): C 176.571 176.571 176.685 -0.114 RESID 231 (P): CA 63.225 63.225 62.522 0.703 RESID 231 (P): CB 31.191 31.191 30.869 0.322 RESID 232 (S): N 115.169 115.169 121.037 -5.868 RESID 232 (S): HA 4.450 4.450 3.971 0.479 RESID 232 (S): CA 58.604 58.604 60.963 -2.359 RESID 232 (S): CB 63.962 63.962 62.670 1.292 RESID 232 (S): H 8.280 8.280 8.610 -0.330 RESID 233 (T): N 115.155 115.155 114.936 0.219 RESID 233 (T): HA 4.351 4.351 3.853 0.498 RESID 233 (T): C 177.237 177.237 174.981 2.256 RESID 233 (T): CA 61.939 61.939 64.978 -3.039 RESID 233 (T): CB 68.986 68.986 67.640 1.346 RESID 233 (T): H 8.096 8.096 8.431 -0.335 RESID 234 (Q): N 122.040 122.040 121.799 0.241 RESID 234 (Q): HA 4.681 4.681 4.367 0.314 RESID 234 (Q): C 176.177 176.177 175.389 0.788 RESID 234 (Q): CA 55.861 55.861 56.871 -1.010 RESID 234 (Q): CB 28.583 28.583 29.691 -1.108 RESID 234 (Q): H 8.256 8.256 8.347 -0.091 RESID 235 (N): N 119.506 119.506 117.871 1.635 RESID 235 (N): HA 4.775 4.775 4.888 -0.113 RESID 235 (N): C 174.974 174.974 176.417 -1.443 RESID 235 (N): CA 53.191 53.191 52.733 0.458 RESID 235 (N): CB 38.511 38.511 39.004 -0.493 RESID 235 (N): H 8.346 8.346 7.950 0.396 RESID 236 (G): N 109.378 109.378 109.254 0.124 RESID 236 (G): CA 44.023 44.023 45.723 -1.700 RESID 236 (G): H 7.939 7.939 7.870 0.069 RESID 237 (P): HA 4.336 4.336 4.447 -0.111 RESID 237 (P): C 175.942 175.942 175.819 0.123 RESID 237 (P): CA 62.797 62.797 62.466 0.331 RESID 237 (P): CB 27.421 27.421 31.446 -4.025 RESID 238 (V): N 120.535 120.535 123.667 -3.132 RESID 238 (V): HA 4.195 4.195 4.156 0.039 RESID 238 (V): C 173.775 173.775 174.729 -0.954 RESID 238 (V): CA 61.173 61.173 61.673 -0.500 RESID 238 (V): CB 38.328 38.328 32.577 5.751 RESID 238 (V): H 7.986 7.986 7.944 0.042 RESID 239 (F): N 123.522 123.522 124.069 -0.547 RESID 239 (F): HA 5.539 5.539 5.399 0.140 RESID 239 (F): C 174.207 174.207 174.856 -0.649 RESID 239 (F): CA 56.993 56.993 56.476 0.517 RESID 239 (F): CB 41.743 41.743 41.050 0.693 RESID 239 (F): H 8.927 8.927 8.878 0.049 RESID 240 (A): N 120.871 120.871 126.162 -5.291 RESID 240 (A): HA 5.352 5.352 5.545 -0.193 RESID 240 (A): C 174.639 174.639 175.726 -1.087 RESID 240 (A): CA 49.736 49.736 50.245 -0.508 RESID 240 (A): CB 23.480 23.480 22.618 0.862 RESID 240 (A): H 9.398 9.398 9.056 0.342 RESID 241 (K): N 121.227 121.227 123.682 -2.455 RESID 241 (K): HA 5.373 5.373 4.956 0.417 RESID 241 (K): C 176.772 176.772 176.280 0.492 RESID 241 (K): CA 53.128 53.128 53.905 -0.777 RESID 241 (K): CB 34.850 34.850 33.533 1.317 RESID 241 (K): H 8.947 8.947 8.653 0.294 RESID 242 (A): N 126.833 126.833 131.336 -4.503 RESID 242 (A): HA 4.764 4.764 4.556 0.208 RESID 242 (A): C 178.506 178.506 177.855 0.651 RESID 242 (A): CA 52.788 52.788 52.069 0.718 RESID 242 (A): CB 19.084 19.084 18.327 0.757 RESID 242 (A): H 9.373 9.373 8.467 0.906 RESID 243 (I): N 118.731 118.731 119.961 -1.230 RESID 243 (I): HA 4.454 4.454 4.128 0.326 RESID 243 (I): C 174.773 174.773 176.330 -1.557 RESID 243 (I): CA 60.613 60.613 62.479 -1.866 RESID 243 (I): CB 39.232 39.232 38.470 0.762 RESID 243 (I): H 8.933 8.933 8.119 0.814 RESID 244 (Q): N 121.616 121.616 119.971 1.645 RESID 244 (Q): HA 4.283 4.283 4.471 -0.188 RESID 244 (Q): C 172.815 172.815 174.717 -1.902 RESID 244 (Q): CA 54.750 54.750 54.109 0.640 RESID 244 (Q): CB 31.469 31.469 32.049 -0.580 RESID 244 (Q): H 7.438 7.438 7.675 -0.237 RESID 245 (K): N 124.215 124.215 126.403 -2.188 RESID 245 (K): HA 3.962 3.962 4.279 -0.317 RESID 245 (K): C 175.679 175.679 176.575 -0.896 RESID 245 (K): CA 56.413 56.413 57.621 -1.208 RESID 245 (K): CB 32.847 32.847 33.056 -0.209 RESID 245 (K): H 8.318 8.318 8.645 -0.327 RESID 246 (R): N 127.327 127.327 127.605 -0.278 RESID 246 (R): HA 4.221 4.221 4.671 -0.450 RESID 246 (R): CA 56.279 56.279 54.662 1.617 RESID 246 (R): CB 32.987 32.987 31.576 1.411 RESID 246 (R): H 9.248 9.248 8.826 0.422 RESID 249 (C): HA 4.260 4.260 4.221 0.039 RESID 249 (C): CA 55.886 55.886 57.333 -1.446 RESID 249 (C): CB 34.146 34.146 29.270 4.876 RESID 250 (A): HA 3.926 3.926 4.040 -0.114 RESID 250 (A): CA 54.344 54.344 54.525 -0.181 RESID 250 (A): CB 18.342 18.342 18.670 -0.328 RESID 251 (Y): N 110.618 110.618 111.972 -1.354 RESID 251 (Y): HA 4.489 4.489 4.737 -0.248 RESID 251 (Y): C 175.286 175.286 175.741 -0.455 RESID 251 (Y): CA 56.137 56.137 56.332 -0.195 RESID 251 (Y): CB 37.203 37.203 37.732 -0.529 RESID 251 (Y): H 7.037 7.037 7.011 0.026 RESID 252 (D): N 121.835 121.835 121.995 -0.160 RESID 252 (D): HA 4.763 4.763 4.711 0.052 RESID 252 (D): CA 52.351 52.351 55.618 -3.267 RESID 252 (D): CB 39.995 39.995 42.414 -2.419 RESID 252 (D): H 7.339 7.339 7.677 -0.338 RESID 253 (K): N 123.177 123.177 115.283 7.894 RESID 253 (K): HA 4.270 4.270 3.829 0.441 RESID 253 (K): C 177.724 177.724 177.693 0.031 RESID 253 (K): CA 57.036 57.036 59.079 -2.043 RESID 253 (K): H 8.396 8.396 7.960 0.436 RESID 254 (T): N 108.317 108.317 111.927 -3.610 RESID 254 (T): HA 4.517 4.517 4.135 0.382 RESID 254 (T): C 174.012 174.012 174.780 -0.768 RESID 254 (T): CA 61.036 61.036 64.242 -3.206 RESID 254 (T): CB 69.307 69.307 68.763 0.544 RESID 254 (T): H 8.217 8.217 8.229 -0.012 RESID 255 (A): N 124.762 124.762 124.299 0.463 RESID 255 (A): HA 4.524 4.524 4.810 -0.286 RESID 255 (A): C 176.630 176.630 176.434 0.196 RESID 255 (A): CA 51.352 51.352 51.406 -0.054 RESID 255 (A): CB 20.135 20.135 19.255 0.880 RESID 255 (A): H 7.096 7.096 7.672 -0.576 RESID 256 (L): N 124.379 124.379 124.698 -0.319 RESID 256 (L): HA 4.328 4.328 4.418 -0.090 RESID 256 (L): C 176.007 176.007 176.000 0.007 RESID 256 (L): CA 53.502 53.502 54.389 -0.887 RESID 256 (L): CB 44.665 44.665 43.798 0.867 RESID 256 (L): H 8.889 8.889 8.088 0.801 RESID 257 (A): N 129.619 129.619 128.303 1.316 RESID 257 (A): HA 4.445 4.445 4.921 -0.476 RESID 257 (A): C 176.813 176.813 176.781 0.032 RESID 257 (A): CA 51.179 51.179 51.248 -0.069 RESID 257 (A): CB 18.973 18.973 18.835 0.138 RESID 257 (A): H 8.529 8.529 8.287 0.242 RESID 258 (L): N 119.300 119.300 125.910 -6.610 RESID 258 (L): HA 4.782 4.782 4.598 0.184 RESID 258 (L): CA 53.259 53.259 53.892 -0.633 RESID 258 (L): CB 45.972 45.972 44.128 1.844 RESID 258 (L): H 8.505 8.505 8.367 0.138 RESID 259 (E): N 123.919 123.919 123.113 0.806 RESID 259 (E): HA 4.516 4.516 4.493 0.023 RESID 259 (E): C 175.795 175.795 175.493 0.302 RESID 259 (E): CA 52.896 52.896 54.703 -1.806 RESID 259 (E): H 8.943 8.943 8.675 0.268 RESID 260 (V): N 122.122 122.122 121.350 0.772 RESID 260 (V): HA 2.923 2.923 3.884 -0.961 RESID 260 (V): C 177.964 177.964 177.760 0.204 RESID 260 (V): CA 65.417 65.417 63.797 1.620 RESID 260 (V): CB 30.668 30.668 30.441 0.227 RESID 260 (V): H 8.956 8.956 8.469 0.487 RESID 261 (G): N 116.009 116.009 117.375 -1.366 RESID 261 (G): C 176.288 176.288 173.621 2.667 RESID 261 (G): CA 44.210 44.210 44.798 -0.588 RESID 261 (G): H 8.799 8.799 9.116 -0.317 RESID 262 (D): N 121.945 121.945 119.798 2.147 RESID 262 (D): HA 4.423 4.423 4.970 -0.547 RESID 262 (D): C 175.381 175.381 175.193 0.188 RESID 262 (D): CA 55.243 55.243 52.491 2.752 RESID 262 (D): CB 41.819 41.819 43.083 -1.264 RESID 262 (D): H 8.180 8.180 7.613 0.567 RESID 263 (I): N 121.452 121.452 121.772 -0.320 RESID 263 (I): HA 4.707 4.707 4.609 0.098 RESID 263 (I): C 174.996 174.996 176.039 -1.043 RESID 263 (I): CA 59.289 59.289 59.592 -0.303 RESID 263 (I): CB 36.987 36.987 38.017 -1.030 RESID 263 (I): H 8.460 8.460 8.355 0.105 RESID 264 (V): N 128.756 128.756 129.438 -0.682 RESID 264 (V): HA 4.309 4.309 4.094 0.215 RESID 264 (V): C 175.486 175.486 175.098 0.388 RESID 264 (V): CA 59.091 59.091 60.991 -1.900 RESID 264 (V): CB 34.541 34.541 31.116 3.425 RESID 264 (V): H 9.479 9.479 9.276 0.203 RESID 265 (K): N 128.101 128.101 130.436 -2.335 RESID 265 (K): HA 4.342 4.342 4.192 0.150 RESID 265 (K): C 175.531 175.531 174.974 0.557 RESID 265 (K): CA 55.620 55.620 55.649 -0.029 RESID 265 (K): CB 33.149 33.149 32.014 1.135 RESID 265 (K): H 8.715 8.715 8.592 0.123 RESID 266 (V): N 129.537 129.537 127.732 1.805 RESID 266 (V): HA 4.333 4.333 4.416 -0.083 RESID 266 (V): C 176.166 176.166 174.717 1.449 RESID 266 (V): CA 63.339 63.339 61.013 2.326 RESID 266 (V): CB 30.712 30.712 34.205 -3.493 RESID 266 (V): H 9.073 9.073 8.394 0.679 RESID 267 (T): N 120.020 120.020 122.463 -2.443 RESID 267 (T): HA 4.189 4.189 4.406 -0.217 RESID 267 (T): C 176.054 176.054 175.184 0.870 RESID 267 (T): CA 62.204 62.204 62.474 -0.270 RESID 267 (T): CB 68.200 68.200 69.672 -1.472 RESID 267 (T): H 9.130 9.130 8.272 0.858 RESID 268 (R): N 120.839 120.839 123.600 -2.761 RESID 268 (R): HA 4.236 4.236 4.605 -0.369 RESID 268 (R): CA 56.321 56.321 54.731 1.590 RESID 268 (R): CB 33.049 33.049 30.698 2.351 RESID 268 (R): H 7.631 7.631 7.689 -0.058 RESID 269 (M): N 125.443 125.443 125.190 0.253 RESID 269 (M): C 174.392 174.392 174.616 -0.224 RESID 269 (M): H 8.532 8.532 8.534 -0.002 RESID 270 (N): N 119.125 119.125 120.608 -1.483 RESID 270 (N): HA 4.546 4.546 4.955 -0.409 RESID 270 (N): C 172.133 172.133 176.156 -4.023 RESID 270 (N): CA 53.639 53.639 52.542 1.097 RESID 270 (N): CB 39.845 39.845 41.028 -1.183 RESID 270 (N): H 6.631 6.631 8.786 -2.155 RESID 271 (I): N 122.532 122.532 120.896 1.636 RESID 271 (I): HA 4.417 4.417 3.997 0.420 RESID 271 (I): CA 63.348 63.348 62.695 0.653 RESID 271 (I): CB 38.198 38.198 38.267 -0.069 RESID 271 (I): H 8.565 8.565 8.540 0.025 RESID 272 (N): HA 4.527 4.527 4.705 -0.178 RESID 272 (N): C 176.259 176.259 176.387 -0.128 RESID 272 (N): CA 53.225 53.225 54.572 -1.347 RESID 272 (N): CB 37.565 37.565 38.789 -1.224 RESID 273 (G): N 107.043 107.043 105.393 1.650 RESID 273 (G): C 173.216 173.216 173.005 0.211 RESID 273 (G): CA 45.299 45.299 44.896 0.403 RESID 273 (G): H 8.086 8.086 7.991 0.095 RESID 274 (Q): N 120.624 120.624 121.133 -0.509 RESID 274 (Q): HA 4.551 4.551 4.274 0.277 RESID 274 (Q): C 175.039 175.039 175.340 -0.301 RESID 274 (Q): CA 54.556 54.556 55.514 -0.958 RESID 274 (Q): CB 33.698 33.698 29.288 4.410 RESID 274 (Q): H 8.045 8.045 7.972 0.073 RESID 275 (W): N 125.596 125.596 125.107 0.489 RESID 275 (W): HA 4.588 4.588 4.761 -0.173 RESID 275 (W): C 172.832 172.832 175.593 -2.761 RESID 275 (W): CA 55.296 55.296 53.964 1.332 RESID 275 (W): CB 31.393 31.393 30.713 0.680 RESID 275 (W): H 8.484 8.484 7.998 0.486 RESID 276 (E): N 119.012 119.012 120.127 -1.115 RESID 276 (E): HA 5.190 5.190 5.576 -0.386 RESID 276 (E): C 176.553 176.553 176.348 0.205 RESID 276 (E): CA 54.288 54.288 55.314 -1.026 RESID 276 (E): CB 32.851 32.851 32.320 0.531 RESID 276 (E): H 8.643 8.643 9.093 -0.450 RESID 277 (G): N 111.364 111.364 111.271 0.093 RESID 277 (G): C 170.707 170.707 172.985 -2.278 RESID 277 (G): CA 46.723 46.723 43.786 2.937 RESID 277 (G): H 9.072 9.072 8.596 0.476 RESID 278 (E): N 117.733 117.733 122.918 -5.185 RESID 278 (E): HA 5.748 5.748 4.726 1.022 RESID 278 (E): C 176.051 176.051 175.541 0.510 RESID 278 (E): CA 53.620 53.620 55.965 -2.345 RESID 278 (E): CB 33.742 33.742 30.814 2.929 RESID 278 (E): H 8.810 8.810 8.260 0.550 RESID 279 (V): N 123.834 123.834 124.422 -0.588 RESID 279 (V): HA 4.404 4.404 4.408 -0.004 RESID 279 (V): C 175.289 175.289 176.220 -0.931 RESID 279 (V): CA 61.166 61.166 60.396 0.770 RESID 279 (V): CB 34.123 34.123 34.075 0.048 RESID 279 (V): H 8.887 8.887 8.952 -0.065 RESID 280 (N): N 126.025 126.025 126.606 -0.581 RESID 280 (N): HA 4.435 4.435 4.300 0.135 RESID 280 (N): C 175.205 175.205 175.465 -0.260 RESID 280 (N): CA 45.615 45.615 53.683 -8.068 RESID 280 (N): CB 37.386 37.386 37.256 0.130 RESID 280 (N): H 9.322 9.322 9.174 0.148 RESID 281 (G): N 104.588 104.588 103.361 1.227 RESID 281 (G): C 173.944 173.944 173.633 0.311 RESID 281 (G): CA 45.224 45.224 44.700 0.524 RESID 281 (G): H 8.768 8.768 8.227 0.541 RESID 282 (R): N 122.567 122.567 123.386 -0.819 RESID 282 (R): HA 4.559 4.559 4.546 0.013 RESID 282 (R): C 174.350 174.350 174.556 -0.206 RESID 282 (R): CA 54.933 54.933 54.899 0.034 RESID 282 (R): CB 31.765 31.765 31.871 -0.106 RESID 282 (R): H 8.149 8.149 8.201 -0.052 RESID 283 (K): N 121.565 121.565 127.245 -5.680 RESID 283 (K): HA 5.584 5.584 5.582 0.002 RESID 283 (K): CA 54.143 54.143 55.101 -0.958 RESID 283 (K): CB 36.040 36.040 34.106 1.934 RESID 283 (K): H 8.424 8.424 8.552 -0.128 RESID 284 (G): C 173.006 173.006 172.873 0.133 RESID 284 (G): CA 45.886 45.886 45.100 0.786 RESID 285 (L): N 119.673 119.673 122.143 -2.470 RESID 285 (L): HA 5.718 5.718 5.493 0.225 RESID 285 (L): C 178.657 178.657 176.426 2.231 RESID 285 (L): CA 53.656 53.656 54.574 -0.918 RESID 285 (L): CB 44.813 44.813 43.142 1.671 RESID 285 (L): H 8.734 8.734 8.800 -0.066 RESID 286 (F): N 118.785 118.785 120.549 -1.764 RESID 286 (F): HA 4.521 4.521 5.099 -0.578 RESID 286 (F): CA 57.592 57.592 54.524 3.068 RESID 286 (F): CB 40.669 40.669 40.387 0.282 RESID 286 (F): H 9.120 9.120 8.979 0.141 RESID 287 (P): HA 4.385 4.385 4.400 -0.015 RESID 287 (P): CA 62.814 62.814 61.991 0.823 RESID 287 (P): CB 32.133 32.133 32.045 0.088 RESID 288 (F): C 174.837 174.837 175.671 -0.834 RESID 288 (F): CA 59.020 59.020 59.336 -0.316 RESID 288 (F): CB 34.987 34.987 37.265 -2.278 RESID 289 (T): N 107.865 107.865 111.116 -3.251 RESID 289 (T): HA 3.589 3.589 3.959 -0.370 RESID 289 (T): C 176.125 176.125 174.911 1.214 RESID 289 (T): CA 62.243 62.243 62.852 -0.609 RESID 289 (T): CB 69.365 69.365 68.357 1.008 RESID 289 (T): H 6.453 6.453 7.400 -0.947 RESID 290 (H): N 119.462 119.462 117.940 1.522 RESID 290 (H): HA 4.196 4.196 4.660 -0.464 RESID 290 (H): C 175.165 175.165 174.480 0.685 RESID 290 (H): CA 57.635 57.635 56.663 0.972 RESID 290 (H): CB 29.840 29.840 31.407 -1.567 RESID 290 (H): H 7.835 7.835 8.146 -0.311 RESID 291 (V): N 110.050 110.050 111.031 -0.981 RESID 291 (V): HA 5.445 5.445 5.122 0.323 RESID 291 (V): C 173.386 173.386 174.821 -1.435 RESID 291 (V): CA 57.794 57.794 58.702 -0.908 RESID 291 (V): CB 35.784 35.784 35.193 0.591 RESID 291 (V): H 7.562 7.562 7.110 0.452 RESID 292 (K): N 119.445 119.445 120.667 -1.222 RESID 292 (K): HA 4.857 4.857 4.728 0.129 RESID 292 (K): C 176.512 176.512 175.719 0.793 RESID 292 (K): CA 54.647 54.647 54.294 0.353 RESID 292 (K): CB 35.665 35.665 34.897 0.768 RESID 292 (K): H 8.753 8.753 8.180 0.573 RESID 293 (I): N 128.707 128.707 128.069 0.638 RESID 293 (I): HA 4.509 4.509 4.343 0.166 RESID 293 (I): C 175.666 175.666 176.350 -0.684 RESID 293 (I): CA 62.563 62.563 61.697 0.866 RESID 293 (I): CB 38.076 38.076 35.903 2.173 RESID 293 (I): H 9.107 9.107 8.957 0.150 RESID 294 (F): N 126.638 126.638 127.968 -1.330 RESID 294 (F): HA 4.898 4.898 4.960 -0.062 RESID 294 (F): C 175.838 175.838 173.666 2.172 RESID 294 (F): CA 56.335 56.335 55.392 0.943 RESID 294 (F): CB 41.196 41.196 40.491 0.705 RESID 294 (F): H 8.716 8.716 8.484 0.232 RESID 295 (D): N 122.961 122.961 120.346 2.615 RESID 295 (D): HA 5.003 5.003 4.814 0.189 RESID 295 (D): CA 50.602 50.602 51.149 -0.547 RESID 295 (D): CB 40.754 40.754 41.140 -0.386 RESID 295 (D): H 8.418 8.418 8.421 -0.003 RESID 296 (P): HA 4.524 4.524 4.159 0.365 RESID 296 (P): C 176.807 176.807 176.662 0.145 RESID 296 (P): CA 62.987 62.987 63.786 -0.799 RESID 296 (P): CB 32.033 32.033 31.899 0.134 RESID 297 (Q): N 120.729 120.729 118.901 1.828 RESID 297 (Q): HA 4.274 4.274 4.409 -0.135 RESID 297 (Q): CA 56.427 56.427 54.615 1.812 RESID 297 (Q): CB 28.819 28.819 27.325 1.494 RESID 297 (Q): H 8.551 8.551 8.088 0.463 RESID 299 (P): C 176.936 176.936 178.286 -1.350 RESID 299 (P): CA 63.406 63.406 65.228 -1.823 RESID 299 (P): CB 31.421 31.421 31.720 -0.299 RESID 300 (D): N 119.609 119.609 118.213 1.396 RESID 300 (D): C 176.344 176.344 177.035 -0.691 RESID 300 (D): CA 54.178 54.178 56.797 -2.619 RESID 300 (D): CB 40.661 40.661 40.655 0.006 RESID 300 (D): H 8.239 8.239 8.846 -0.607 RESID 301 (E): N 120.462 120.462 115.874 4.588 RESID 301 (E): CA 56.188 56.188 55.110 1.078 RESID 301 (E): CB 29.507 29.507 29.285 0.222 RESID 301 (E): H 8.084 8.084 7.773 0.311 N HA C CA CB H RESID 3 (S): ----- 0.237 0.141 -2.262 0.266 ----- RESID 4 (A): 1.660 0.016 ----- 0.527 0.833 0.324 RESID 5 (R): -6.647 -0.182 1.298 -0.017 -0.820 0.084 RESID 6 (F): -5.940 0.059 -1.351 0.711 -0.269 -0.465 RESID 7 (D): -0.248 0.081 ----- -1.908 -0.336 0.350 RESID 8 (S): ----- -0.443 -0.601 1.661 -0.968 ----- RESID 9 (S): 0.777 -0.346 1.640 2.083 1.022 0.509 RESID 10 (D): -1.990 0.082 -1.326 -1.176 -1.351 -0.352 RESID 11 (R): 0.981 -1.034 -0.802 -0.169 13.082 -0.176 RESID 12 (S): -0.077 0.449 0.571 1.813 -0.091 0.244 RESID 13 (A): 0.146 -0.393 0.473 0.638 -0.713 -0.224 RESID 14 (W): -5.056 0.182 -0.231 0.040 1.696 -0.806 RESID 15 (Y): -1.627 0.674 0.627 -1.531 -0.527 1.307 RESID 16 (M): -1.512 0.157 ----- -0.325 7.512 0.651 RESID 17 (G): ----- ----- ----- 0.439 ----- ----- RESID 18 (P): ----- 0.226 0.521 0.190 -0.795 ----- RESID 19 (V): 4.685 -0.316 1.304 1.707 -2.498 0.038 RESID 20 (S): 8.112 -0.472 ----- 0.746 -0.161 0.553 RESID 21 (R): 1.499 -0.515 -0.452 -0.760 0.486 0.466 RESID 22 (Q): -1.887 -0.057 ----- -0.289 1.403 -0.299 RESID 23 (E): 3.129 0.049 0.466 -0.143 2.569 -0.424 RESID 24 (A): -0.198 -0.105 -0.763 0.076 -0.176 0.364 RESID 25 (Q): -1.291 -0.067 -1.090 0.942 0.412 0.162 RESID 26 (T): -0.473 -0.145 -0.068 0.184 0.314 0.069 RESID 27 (R): 1.413 -0.104 0.417 0.137 -0.211 0.283 RESID 28 (L): -0.704 -0.215 0.825 1.076 1.604 0.077 RESID 29 (Q): 1.068 -0.296 1.251 0.423 -0.793 0.332 RESID 30 (G): 0.910 ----- 0.209 -0.183 ----- 0.659 RESID 31 (Q): -1.931 0.081 0.671 -0.455 0.306 0.174 RESID 32 (R): 3.467 -0.079 -0.048 0.266 0.050 0.398 RESID 33 (H): -0.188 0.061 0.538 -1.010 -1.221 -0.022 RESID 34 (G): -3.282 ----- 3.007 1.097 ----- 0.165 RESID 35 (M): 3.312 -0.058 -0.672 -0.524 -1.465 0.955 RESID 36 (F): 6.417 0.184 -0.716 0.378 2.439 0.347 RESID 37 (L): -1.367 -0.501 -0.958 0.915 -0.889 0.313 RESID 38 (V): -1.682 0.756 -2.267 -0.233 1.356 0.435 RESID 39 (R): -3.185 0.519 1.003 -1.022 2.492 1.090 RESID 40 (D): 1.746 -0.261 0.619 0.188 -1.615 -0.054 RESID 41 (S): -6.629 -0.282 ----- 0.173 -0.995 -0.451 RESID 42 (S): 10.165 -0.393 ----- 2.629 0.418 1.740 RESID 43 (T): ----- -0.117 ----- -0.171 -0.291 ----- RESID 44 (C): ----- 0.289 ----- -4.950 11.401 ----- RESID 45 (P): ----- 0.117 1.147 -0.577 1.119 ----- RESID 46 (G): 2.146 ----- 1.559 0.452 ----- 0.143 RESID 47 (D): -1.288 0.507 1.626 -0.043 -0.781 -0.081 RESID 48 (Y): 2.262 0.166 -1.553 0.653 0.416 -0.084 RESID 49 (V): -0.117 0.049 -0.516 -0.204 1.265 1.081 RESID 50 (L): -1.934 -0.066 -0.340 -0.232 2.029 0.130 RESID 51 (S): 2.470 0.543 -0.522 1.457 0.979 0.068 RESID 52 (V): -4.374 0.394 0.058 -1.613 1.380 -0.001 RESID 53 (S): -0.092 0.084 1.383 -0.128 -0.951 -0.359 RESID 54 (E): 3.989 -0.297 0.587 1.542 -0.986 0.792 RESID 55 (N): 9.609 0.106 -0.006 0.673 -0.110 0.588 RESID 56 (S): 1.335 0.032 -0.271 0.407 -0.478 2.459 RESID 57 (R): 2.326 0.773 0.617 -0.697 1.147 0.377 RESID 58 (V): -0.230 0.357 -0.678 -0.686 2.804 0.021 RESID 59 (S): 0.825 0.136 -1.429 -2.010 2.634 1.074 RESID 60 (H): -4.728 0.171 0.743 -0.764 2.525 -0.374 RESID 61 (Y): 0.291 -0.076 ----- 0.815 0.625 0.109 RESID 62 (I): ----- -0.058 -0.779 -0.051 -1.011 ----- RESID 63 (I): 2.187 -0.036 1.262 -0.324 0.556 0.140 RESID 64 (N): -3.789 -0.215 0.774 1.020 0.435 0.868 RESID 65 (S): 3.020 -0.066 -0.213 0.207 0.301 0.596 RESID 66 (L): -1.468 0.055 ----- -0.321 0.220 -0.275 RESID 68 (N): ----- -0.215 -1.045 0.857 -0.232 ----- RESID 69 (R): -5.997 0.013 ----- 0.143 -1.264 0.184 RESID 70 (R): 1.582 -0.599 0.301 1.505 -1.226 -1.018 RESID 71 (F): -0.547 -0.149 -0.362 1.359 1.202 -0.251 RESID 72 (K): -2.465 0.559 -1.743 -0.200 4.643 0.418 RESID 73 (I): -6.251 -0.283 -0.301 -0.718 4.043 0.164 RESID 74 (G): -0.704 ----- 0.857 1.152 ----- 0.237 RESID 75 (D): -0.346 -0.082 -0.204 -0.757 -0.762 0.029 RESID 76 (Q): 0.713 ----- -0.920 -0.632 1.510 0.545 RESID 77 (E): -1.487 ----- 0.679 -0.285 2.075 -0.489 RESID 78 (F): -5.537 -0.153 -0.550 1.047 3.750 0.442 RESID 79 (D): 0.731 -0.076 -1.380 -0.108 0.255 0.398 RESID 80 (H): -2.663 -0.100 -0.144 -0.734 0.747 0.023 RESID 81 (L): -0.503 -0.324 ----- -1.388 -0.368 -0.257 RESID 82 (P): ----- -0.387 -1.092 2.517 -0.301 ----- RESID 83 (A): 5.745 -0.208 0.596 1.521 -1.012 1.076 RESID 84 (L): 5.208 -1.184 -0.557 0.985 1.500 -0.371 RESID 85 (L): -0.802 -0.355 0.139 -0.021 0.047 -0.054 RESID 86 (E): -1.147 -0.477 2.889 0.940 -0.022 0.407 RESID 87 (F): 1.830 -0.058 2.748 2.066 0.604 0.395 RESID 88 (Y): -0.460 0.694 -1.866 3.036 -0.590 0.071 RESID 89 (K): -1.051 0.445 1.449 1.051 2.179 -0.069 RESID 90 (I): -0.239 0.010 -1.355 -0.952 2.177 -0.543 RESID 91 (H): -0.177 0.038 -2.326 -1.011 -1.359 0.216 RESID 92 (Y): 2.178 -0.221 1.664 0.620 3.787 0.569 RESID 93 (L): 8.416 -0.635 -1.189 2.028 -1.580 -0.127 RESID 94 (D): 0.317 0.099 0.043 1.632 0.998 0.894 RESID 95 (T): -10.003 0.400 0.456 -4.300 2.637 0.149 RESID 96 (T): 2.199 0.321 -0.608 0.467 1.121 0.223 RESID 97 (T): 0.328 0.846 1.067 0.041 0.271 -1.077 RESID 98 (L): -5.427 0.044 1.169 4.717 1.097 1.007 RESID 99 (I): 0.177 0.375 -1.018 -0.148 1.454 0.805 RESID 100 (E): 0.141 ----- ----- -0.756 0.253 -0.771 RESID 101 (P): ----- 0.938 -0.193 -8.633 -0.551 ----- RESID 102 (A): 1.964 0.147 ----- 0.200 -0.695 0.239 RESID 103 (P): ----- -0.202 ----- -0.717 -0.272 ----- RESID 104 (R): ----- -0.212 ----- 0.639 ----- ----- RESID 106 (P): ----- ----- -1.732 -5.535 0.241 ----- RESID 107 (S): 6.217 ----- ----- 3.963 0.655 -0.294 RESID 109 (P): ----- ----- 0.848 -0.136 -1.250 ----- RESID 110 (M): -2.648 ----- 0.363 0.128 0.511 0.125 RESID 111 (G): -3.156 ----- 3.808 0.545 ----- 0.432 RESID 112 (S): 3.172 ----- ----- -2.642 -0.106 0.006 RESID 113 (V): ----- ----- 0.331 ----- ----- ----- RESID 114 (S): -4.740 ----- -1.216 0.732 -1.177 0.070 RESID 115 (A): 2.481 ----- ----- -1.935 0.969 -0.353 RESID 119 (P): ----- ----- -1.497 ----- ----- ----- RESID 120 (T): 9.223 ----- 0.897 -2.960 1.659 -0.321 RESID 121 (A): 3.158 ----- ----- 1.480 -2.916 0.441 RESID 122 (E): ----- ----- 0.783 ----- ----- ----- RESID 123 (D): -2.030 ----- 0.971 -0.506 0.432 -0.140 RESID 124 (N): -2.641 ----- 1.643 -0.442 -1.934 0.462 RESID 125 (L): -1.131 ----- 0.263 -1.384 1.104 -0.813 RESID 126 (E): 2.672 ----- -0.170 -1.617 -0.949 0.087 RESID 127 (Y): 2.972 ----- 2.316 -0.752 0.275 0.495 RESID 128 (V): -10.782 ----- -1.465 -2.062 -1.645 0.181 RESID 129 (R): -1.177 ----- 0.816 -1.591 0.012 0.386 RESID 130 (T): 0.615 ----- ----- -1.506 -0.229 0.713 RESID 131 (L): -0.583 ----- -1.282 -0.001 0.681 0.561 RESID 132 (Y): -6.756 ----- -1.552 -4.269 1.063 -0.673 RESID 133 (D): -2.450 ----- 1.389 -1.326 0.989 -0.051 RESID 134 (F): -2.950 ----- ----- -2.661 -0.892 1.351 RESID 136 (G): ----- ----- -3.360 ----- ----- ----- RESID 137 (N): 3.745 ----- 0.724 -9.245 ----- 1.061 RESID 138 (D): 2.221 ----- 2.378 -0.385 ----- 0.302 RESID 139 (A): 3.012 ----- -0.643 0.734 -1.383 0.018 RESID 140 (E): -2.509 ----- 0.990 -1.688 -1.986 0.201 RESID 141 (D): 2.066 ----- 0.998 1.432 -1.184 -0.258 RESID 142 (L): 1.326 ----- ----- -2.108 -1.231 1.327 RESID 143 (P): ----- ----- 2.041 ----- ----- ----- RESID 144 (F): -7.679 ----- 0.411 0.864 -1.333 0.933 RESID 145 (K): 1.801 ----- -1.281 -1.470 -0.524 0.665 RESID 146 (K): 4.499 ----- ----- 0.858 -0.469 0.297 RESID 147 (G): ----- ----- 1.013 ----- ----- ----- RESID 148 (E): 1.449 ----- -0.168 1.956 -0.488 0.312 RESID 149 (I): -1.276 ----- 1.707 -1.393 -1.794 -0.217 RESID 150 (L): 1.765 ----- ----- -1.005 -1.793 -0.155 RESID 151 (V): ----- ----- 0.239 ----- ----- ----- RESID 152 (I): -3.448 ----- ----- -1.952 -1.104 0.007 RESID 153 (I): -4.452 ----- 0.806 ----- ----- ----- RESID 154 (E): -1.916 ----- -0.254 0.462 -0.230 -0.632 RESID 155 (K): -2.787 ----- ----- 0.376 -0.266 -0.663 RESID 157 (E): ----- ----- -1.668 -1.073 1.343 ----- RESID 158 (E): -0.589 ----- 0.989 1.010 -0.476 -0.124 RESID 159 (Q): -7.010 ----- 1.194 -1.022 -0.849 0.225 RESID 160 (W): 0.919 ----- -1.485 0.534 -0.913 -0.665 RESID 161 (W): -0.272 ----- -1.060 -2.643 0.330 -0.790 RESID 162 (S): -3.670 ----- 0.846 -1.682 0.931 -0.193 RESID 163 (A): 2.134 ----- ----- 0.036 3.225 0.397 RESID 164 (R): -3.153 ----- -0.066 -1.061 3.592 0.005 RESID 165 (N): 0.915 ----- 1.221 -3.929 -0.103 -0.294 RESID 166 (K): -3.660 ----- -0.091 0.217 -1.375 -0.645 RESID 167 (D): 3.181 ----- 0.074 -0.195 -0.245 -1.032 RESID 168 (G): -0.418 ----- 0.502 -0.329 ----- 0.093 RESID 169 (R): 4.867 ----- ----- 1.706 -3.337 -0.133 RESID 170 (V): ----- ----- 2.506 ----- ----- ----- RESID 171 (G): -0.859 ----- -1.487 0.217 ----- 0.338 RESID 172 (M): -4.165 ----- 1.407 -3.403 -3.031 0.116 RESID 173 (I): -4.300 ----- ----- -1.094 1.111 0.321 RESID 174 (P): ----- ----- -0.790 5.654 -1.650 ----- RESID 175 (V): 4.423 ----- ----- -8.320 ----- -0.696 RESID 176 (P): ----- ----- -0.625 ----- ----- ----- RESID 177 (Y): 1.670 ----- -1.449 -1.728 -1.383 0.074 RESID 178 (V): -2.004 ----- -1.292 -0.809 -0.310 0.516 RESID 179 (E): 1.860 ----- -0.888 -3.305 1.804 -0.194 RESID 180 (K): 6.055 ----- 1.894 1.670 -4.467 1.015 RESID 181 (L): 5.600 ----- -0.445 -1.843 -1.901 -0.539 RESID 182 (V): 5.138 ----- -0.166 -0.827 -0.352 0.421 RESID 183 (R): 6.009 ----- ----- 0.857 -0.006 0.091 RESID 184 (S): ----- ----- -0.788 ----- ----- ----- RESID 185 (S): 1.854 ----- ----- 1.228 6.841 -0.014 RESID 190 (H): ----- ----- 1.664 0.188 6.047 ----- RESID 191 (G): -1.622 ----- -0.606 0.365 ----- 0.463 RESID 192 (N): 0.995 -0.174 2.124 4.198 ----- -1.072 RESID 193 (R): -0.954 ----- ----- ----- ----- 0.446 RESID 197 (S): ----- 0.343 0.356 -0.497 -0.534 ----- RESID 198 (Y): 2.129 -0.080 -0.750 -0.779 -1.317 -0.271 RESID 199 (G): -0.389 ----- -0.567 -1.585 ----- 0.227 RESID 200 (I): -3.116 ----- ----- 0.535 -1.615 -0.006 RESID 201 (P): ----- ----- 1.332 -8.657 -3.266 ----- RESID 202 (E): 1.481 ----- ----- 7.556 1.627 -0.341 RESID 203 (P): ----- ----- ----- -0.428 -0.998 ----- RESID 204 (A): 1.271 -0.131 ----- 0.185 -0.304 0.521 RESID 205 (H): -2.040 ----- -0.775 ----- ----- -0.592 RESID 206 (A): 2.505 -0.261 ----- -11.915 -1.380 0.297 RESID 207 (Y): 1.090 0.491 ----- -5.750 5.661 0.852 RESID 208 (A): ----- -0.167 0.510 0.040 0.430 ----- RESID 209 (Q): -5.379 ----- ----- 9.194 3.242 0.293 RESID 210 (P): ----- 0.008 ----- -0.788 ----- ----- RESID 211 (Q): ----- -0.241 ----- 1.204 -1.842 ----- RESID 212 (T): ----- ----- 1.095 ----- 0.829 ----- RESID 213 (T): -9.319 ----- ----- 0.163 0.180 0.196 RESID 214 (T): -3.144 ----- ----- -1.204 0.158 0.028 RESID 215 (P): ----- -0.241 -0.273 0.333 0.686 ----- RESID 216 (L): -1.155 ----- ----- -3.529 1.875 0.003 RESID 217 (P): ----- 0.005 0.722 -0.752 -0.162 ----- RESID 218 (A): 6.781 -0.135 0.414 0.569 -1.325 0.908 RESID 219 (V): -2.286 0.290 ----- -2.631 1.338 -0.579 RESID 220 (S): 5.405 -0.039 ----- -0.905 -0.073 0.280 RESID 221 (G): -0.339 ----- 0.330 0.580 ----- 0.996 RESID 222 (S): -3.992 0.174 ----- -0.720 0.465 -0.348 RESID 223 (P): ----- 0.120 ----- -0.227 0.307 ----- RESID 224 (G): -4.066 ----- -0.289 -0.846 ----- -0.172 RESID 225 (A): -1.269 ----- -0.666 -1.242 -0.829 0.202 RESID 226 (A): 2.414 -0.170 0.904 0.943 -0.120 -0.049 RESID 227 (I): 5.321 -0.182 -0.872 1.035 -0.061 0.508 RESID 228 (T): -0.876 -0.561 ----- -2.764 0.981 -0.857 RESID 229 (P): ----- 0.098 ----- 0.565 1.357 ----- RESID 230 (L): 6.313 ----- ----- 0.504 -1.087 0.478 RESID 231 (P): ----- -0.259 -0.114 0.703 0.322 ----- RESID 232 (S): -5.868 0.479 ----- -2.359 1.292 -0.330 RESID 233 (T): 0.219 0.498 2.256 -3.039 1.346 -0.335 RESID 234 (Q): 0.241 0.314 0.788 -1.010 -1.108 -0.091 RESID 235 (N): 1.635 -0.113 -1.443 0.458 -0.493 0.396 RESID 236 (G): 0.124 ----- ----- -1.700 ----- 0.069 RESID 237 (P): ----- -0.111 0.123 0.331 -4.025 ----- RESID 238 (V): -3.132 0.039 -0.954 -0.500 5.751 0.042 RESID 239 (F): -0.547 0.140 -0.649 0.517 0.693 0.049 RESID 240 (A): -5.291 -0.193 -1.087 -0.508 0.862 0.342 RESID 241 (K): -2.455 0.417 0.492 -0.777 1.317 0.294 RESID 242 (A): -4.503 0.208 0.651 0.718 0.757 0.906 RESID 243 (I): -1.230 0.326 -1.557 -1.866 0.762 0.814 RESID 244 (Q): 1.645 -0.188 -1.902 0.640 -0.580 -0.237 RESID 245 (K): -2.188 -0.317 -0.896 -1.208 -0.209 -0.327 RESID 246 (R): -0.278 -0.450 ----- 1.617 1.411 0.422 RESID 249 (C): ----- 0.039 ----- -1.446 4.876 ----- RESID 250 (A): ----- -0.114 ----- -0.181 -0.328 ----- RESID 251 (Y): -1.354 -0.248 -0.455 -0.195 -0.529 0.026 RESID 252 (D): -0.160 0.052 ----- -3.267 -2.419 -0.338 RESID 253 (K): 7.894 0.441 0.031 -2.043 ----- 0.436 RESID 254 (T): -3.610 0.382 -0.768 -3.206 0.544 -0.012 RESID 255 (A): 0.463 -0.286 0.196 -0.054 0.880 -0.576 RESID 256 (L): -0.319 -0.090 0.007 -0.887 0.867 0.801 RESID 257 (A): 1.316 -0.476 0.032 -0.069 0.138 0.242 RESID 258 (L): -6.610 0.184 ----- -0.633 1.844 0.138 RESID 259 (E): 0.806 0.023 0.302 -1.806 ----- 0.268 RESID 260 (V): 0.772 -0.961 0.204 1.620 0.227 0.487 RESID 261 (G): -1.366 ----- 2.667 -0.588 ----- -0.317 RESID 262 (D): 2.147 -0.547 0.188 2.752 -1.264 0.567 RESID 263 (I): -0.320 0.098 -1.043 -0.303 -1.030 0.105 RESID 264 (V): -0.682 0.215 0.388 -1.900 3.425 0.203 RESID 265 (K): -2.335 0.150 0.557 -0.029 1.135 0.123 RESID 266 (V): 1.805 -0.083 1.449 2.326 -3.493 0.679 RESID 267 (T): -2.443 -0.217 0.870 -0.270 -1.472 0.858 RESID 268 (R): -2.761 -0.369 ----- 1.590 2.351 -0.058 RESID 269 (M): 0.253 ----- -0.224 ----- ----- -0.002 RESID 270 (N): -1.483 -0.409 -4.023 1.097 -1.183 -2.155 RESID 271 (I): 1.636 0.420 ----- 0.653 -0.069 0.025 RESID 272 (N): ----- -0.178 -0.128 -1.347 -1.224 ----- RESID 273 (G): 1.650 ----- 0.211 0.403 ----- 0.095 RESID 274 (Q): -0.509 0.277 -0.301 -0.958 4.410 0.073 RESID 275 (W): 0.489 -0.173 -2.761 1.332 0.680 0.486 RESID 276 (E): -1.115 -0.386 0.205 -1.026 0.531 -0.450 RESID 277 (G): 0.093 ----- -2.278 2.937 ----- 0.476 RESID 278 (E): -5.185 1.022 0.510 -2.345 2.929 0.550 RESID 279 (V): -0.588 -0.004 -0.931 0.770 0.048 -0.065 RESID 280 (N): -0.581 0.135 -0.260 -8.068 0.130 0.148 RESID 281 (G): 1.227 ----- 0.311 0.524 ----- 0.541 RESID 282 (R): -0.819 0.013 -0.206 0.034 -0.106 -0.052 RESID 283 (K): -5.680 0.002 ----- -0.958 1.934 -0.128 RESID 284 (G): ----- ----- 0.133 0.786 ----- ----- RESID 285 (L): -2.470 0.225 2.231 -0.918 1.671 -0.066 RESID 286 (F): -1.764 -0.578 ----- 3.068 0.282 0.141 RESID 287 (P): ----- -0.015 ----- 0.823 0.088 ----- RESID 288 (F): ----- ----- -0.834 -0.316 -2.278 ----- RESID 289 (T): -3.251 -0.370 1.214 -0.609 1.008 -0.947 RESID 290 (H): 1.522 -0.464 0.685 0.972 -1.567 -0.311 RESID 291 (V): -0.981 0.323 -1.435 -0.908 0.591 0.452 RESID 292 (K): -1.222 0.129 0.793 0.353 0.768 0.573 RESID 293 (I): 0.638 0.166 -0.684 0.866 2.173 0.150 RESID 294 (F): -1.330 -0.062 2.172 0.943 0.705 0.232 RESID 295 (D): 2.615 0.189 ----- -0.547 -0.386 -0.003 RESID 296 (P): ----- 0.365 0.145 -0.799 0.134 ----- RESID 297 (Q): 1.828 -0.135 ----- 1.812 1.494 0.463 RESID 299 (P): ----- ----- -1.350 -1.823 -0.299 ----- RESID 300 (D): 1.396 ----- -0.691 -2.619 0.006 -0.607 RESID 301 (E): 4.588 ----- ----- 1.078 0.222 0.311 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 232 Average Difference: 0.164 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 198 Average Difference: -0.019 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 211 Average Difference: -0.056 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 2.199 ppm Count: 267 Average Difference: 0.326 +/- 2.179 ppm DATA CS_STAT_INFO CB RMS: 2.070 ppm Count: 242 Average Difference: -0.387 +/- 2.038 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 231 Average Difference: -0.137 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.774 -0.253 RESID 2 (S): CA 58.326 58.326 57.637 0.689 RESID 2 (S): CB 64.062 64.062 64.013 0.049 RESID 3 (S): HA 4.465 4.465 4.287 0.178 RESID 3 (S): C 173.887 173.887 174.802 -0.915 RESID 3 (S): CA 58.374 58.374 59.471 -1.097 RESID 3 (S): CB 63.920 63.920 63.402 0.518 RESID 4 (A): N 124.755 124.755 124.547 0.208 RESID 4 (A): HA 4.547 4.547 4.835 -0.288 RESID 4 (A): CA 52.737 52.737 52.216 0.521 RESID 4 (A): CB 19.636 19.636 18.720 0.916 RESID 4 (A): H 8.244 8.244 7.909 0.335 RESID 5 (R): N 120.383 120.383 124.159 -3.776 RESID 5 (R): HA 4.524 4.524 4.567 -0.043 RESID 5 (R): C 175.611 175.611 176.667 -1.056 RESID 5 (R): CA 56.082 56.082 55.895 0.187 RESID 5 (R): CB 30.695 30.695 31.626 -0.931 RESID 5 (R): H 8.727 8.727 8.703 0.024 RESID 6 (F): N 115.159 115.159 119.276 -4.117 RESID 6 (F): HA 4.786 4.786 4.850 -0.064 RESID 6 (F): C 172.076 172.076 175.336 -3.260 RESID 6 (F): CA 56.640 56.640 54.928 1.712 RESID 6 (F): CB 40.378 40.378 39.693 0.685 RESID 6 (F): H 7.536 7.536 8.051 -0.515 RESID 7 (D): N 121.846 121.846 122.145 -0.299 RESID 7 (D): HA 4.846 4.846 4.305 0.541 RESID 7 (D): CA 52.327 52.327 56.705 -4.378 RESID 7 (D): CB 41.298 41.298 41.124 0.174 RESID 7 (D): H 9.062 9.062 8.824 0.238 RESID 8 (S): HA 3.950 3.950 4.173 -0.223 RESID 8 (S): C 174.705 174.705 174.776 -0.071 RESID 8 (S): CA 61.937 61.937 59.656 2.281 RESID 8 (S): CB 62.260 62.260 62.337 -0.076 RESID 9 (S): N 114.373 114.373 114.405 -0.032 RESID 9 (S): HA 4.529 4.529 4.768 -0.239 RESID 9 (S): C 175.089 175.089 173.902 1.187 RESID 9 (S): CA 59.851 59.851 59.367 0.484 RESID 9 (S): CB 64.246 64.246 63.575 0.672 RESID 9 (S): H 8.722 8.722 8.056 0.666 RESID 10 (D): N 121.818 121.818 122.063 -0.245 RESID 10 (D): HA 4.730 4.730 4.660 0.070 RESID 10 (D): C 174.455 174.455 177.099 -2.644 RESID 10 (D): CA 52.432 52.432 54.285 -1.853 RESID 10 (D): CB 39.607 39.607 41.365 -1.758 RESID 10 (D): H 7.600 7.600 8.661 -1.061 RESID 11 (R): N 125.238 125.238 126.568 -1.330 RESID 11 (R): HA 1.936 1.936 2.901 -0.965 RESID 11 (R): C 176.916 176.916 177.478 -0.562 RESID 11 (R): CA 57.451 57.451 57.754 -0.303 RESID 11 (R): CB 43.014 43.014 29.024 13.990 RESID 11 (R): H 7.739 7.739 8.352 -0.614 RESID 12 (S): N 112.065 112.065 113.157 -1.092 RESID 12 (S): HA 4.695 4.695 4.169 0.526 RESID 12 (S): C 175.092 175.092 176.021 -0.929 RESID 12 (S): CA 60.785 60.785 60.683 0.102 RESID 12 (S): CB 62.889 62.889 62.315 0.574 RESID 12 (S): H 7.888 7.888 8.444 -0.556 RESID 13 (A): N 122.249 122.249 125.352 -3.103 RESID 13 (A): HA 4.216 4.216 4.281 -0.065 RESID 13 (A): C 178.069 178.069 177.939 0.130 RESID 13 (A): CA 53.562 53.562 54.112 -0.550 RESID 13 (A): CB 19.339 19.339 19.144 0.195 RESID 13 (A): H 7.418 7.418 7.769 -0.351 RESID 14 (W): N 107.433 107.433 112.795 -5.362 RESID 14 (W): HA 4.785 4.785 4.595 0.190 RESID 14 (W): C 175.286 175.286 175.425 -0.139 RESID 14 (W): CA 55.212 55.212 55.840 -0.628 RESID 14 (W): CB 32.776 32.776 31.036 1.740 RESID 14 (W): H 6.273 6.273 6.843 -0.570 RESID 15 (Y): N 122.315 122.315 124.160 -1.845 RESID 15 (Y): HA 5.436 5.436 4.950 0.486 RESID 15 (Y): C 175.325 175.325 175.344 -0.019 RESID 15 (Y): CA 56.609 56.609 57.985 -1.376 RESID 15 (Y): CB 36.940 36.940 38.949 -2.009 RESID 15 (Y): H 8.221 8.221 7.894 0.327 RESID 16 (M): N 126.031 126.031 126.189 -0.158 RESID 16 (M): HA 4.462 4.462 4.436 0.026 RESID 16 (M): CA 53.046 53.046 53.220 -0.174 RESID 16 (M): CB 41.114 41.114 32.496 8.618 RESID 16 (M): H 8.989 8.989 8.574 0.415 RESID 17 (G): CA 45.803 45.803 45.436 0.367 RESID 18 (P): HA 4.675 4.675 4.468 0.207 RESID 18 (P): C 175.943 175.943 175.130 0.813 RESID 18 (P): CA 63.647 63.647 63.352 0.295 RESID 18 (P): CB 29.276 29.276 31.150 -1.874 RESID 19 (V): N 126.159 126.159 124.378 1.781 RESID 19 (V): HA 4.011 4.011 4.398 -0.387 RESID 19 (V): C 175.812 175.812 174.837 0.975 RESID 19 (V): CA 62.355 62.355 61.460 0.895 RESID 19 (V): CB 33.468 33.468 34.165 -0.697 RESID 19 (V): H 7.851 7.851 7.641 0.210 RESID 20 (S): N 123.950 123.950 110.407 13.543 RESID 20 (S): HA 4.453 4.453 4.188 0.265 RESID 20 (S): CA 57.631 57.631 58.771 -1.140 RESID 20 (S): CB 65.951 65.951 62.980 2.971 RESID 20 (S): H 8.800 8.800 7.986 0.814 RESID 21 (R): N 123.461 123.461 122.281 1.180 RESID 21 (R): HA 3.489 3.489 4.042 -0.553 RESID 21 (R): C 178.164 178.164 178.636 -0.472 RESID 21 (R): CA 60.025 60.025 60.458 -0.433 RESID 21 (R): CB 30.334 30.334 30.355 -0.021 RESID 21 (R): H 9.307 9.307 8.903 0.404 RESID 22 (Q): N 116.591 116.591 118.064 -1.473 RESID 22 (Q): HA 4.008 4.008 4.000 0.008 RESID 22 (Q): CA 59.095 59.095 58.966 0.129 RESID 22 (Q): CB 29.249 29.249 28.259 0.990 RESID 22 (Q): H 8.394 8.394 8.393 0.001 RESID 23 (E): N 122.191 122.191 119.274 2.917 RESID 23 (E): HA 4.037 4.037 4.022 0.015 RESID 23 (E): C 178.986 178.986 179.038 -0.052 RESID 23 (E): CA 59.081 59.081 59.048 0.033 RESID 23 (E): CB 31.896 31.896 29.649 2.247 RESID 23 (E): H 8.106 8.106 7.786 0.320 RESID 24 (A): N 121.964 121.964 122.182 -0.218 RESID 24 (A): HA 3.762 3.762 3.913 -0.151 RESID 24 (A): C 178.653 178.653 179.334 -0.681 RESID 24 (A): CA 55.480 55.480 55.665 -0.185 RESID 24 (A): CB 18.049 18.049 18.329 -0.280 RESID 24 (A): H 8.732 8.732 8.643 0.089 RESID 25 (Q): N 116.229 116.229 117.628 -1.399 RESID 25 (Q): HA 3.950 3.950 4.016 -0.066 RESID 25 (Q): C 177.442 177.442 178.391 -0.949 RESID 25 (Q): CA 59.651 59.651 58.761 0.890 RESID 25 (Q): CB 29.308 29.308 28.877 0.431 RESID 25 (Q): H 8.391 8.391 7.925 0.466 RESID 26 (T): N 115.105 115.105 114.419 0.686 RESID 26 (T): HA 3.920 3.920 4.099 -0.179 RESID 26 (T): C 176.835 176.835 176.199 0.636 RESID 26 (T): CA 66.335 66.335 65.380 0.955 RESID 26 (T): CB 68.876 68.876 68.794 0.082 RESID 26 (T): H 8.223 8.223 7.624 0.599 RESID 27 (R): N 119.096 119.096 117.814 1.282 RESID 27 (R): HA 4.047 4.047 4.241 -0.194 RESID 27 (R): C 177.245 177.245 176.472 0.773 RESID 27 (R): CA 58.528 58.528 57.438 1.090 RESID 27 (R): CB 30.184 30.184 30.619 -0.435 RESID 27 (R): H 8.093 8.093 7.777 0.316 RESID 28 (L): N 114.602 114.602 115.729 -1.127 RESID 28 (L): HA 4.325 4.325 4.517 -0.192 RESID 28 (L): C 177.197 177.197 176.272 0.925 RESID 28 (L): CA 55.143 55.143 54.115 1.028 RESID 28 (L): CB 44.902 44.902 43.269 1.633 RESID 28 (L): H 7.438 7.438 7.286 0.152 RESID 29 (Q): N 121.312 121.312 121.087 0.225 RESID 29 (Q): HA 3.856 3.856 4.137 -0.281 RESID 29 (Q): C 178.048 178.048 176.796 1.252 RESID 29 (Q): CA 57.691 57.691 56.535 1.156 RESID 29 (Q): CB 27.293 27.293 28.157 -0.864 RESID 29 (Q): H 8.250 8.250 8.079 0.171 RESID 30 (G): N 116.768 116.768 115.751 1.017 RESID 30 (G): C 174.914 174.914 173.883 1.031 RESID 30 (G): CA 45.491 45.491 45.598 -0.107 RESID 30 (G): H 9.135 9.135 8.508 0.627 RESID 31 (Q): N 117.979 117.979 117.736 0.243 RESID 31 (Q): HA 4.329 4.329 4.351 -0.022 RESID 31 (Q): C 177.174 177.174 175.559 1.615 RESID 31 (Q): CA 53.910 53.910 52.909 1.001 RESID 31 (Q): CB 29.574 29.574 30.747 -1.173 RESID 31 (Q): H 7.695 7.695 7.604 0.091 RESID 32 (R): N 123.918 123.918 120.475 3.443 RESID 32 (R): HA 3.940 3.940 3.872 0.068 RESID 32 (R): C 175.810 175.810 175.898 -0.088 RESID 32 (R): CA 56.770 56.770 56.446 0.324 RESID 32 (R): CB 30.074 30.074 29.961 0.113 RESID 32 (R): H 8.955 8.955 8.458 0.497 RESID 33 (H): N 122.248 122.248 123.367 -1.119 RESID 33 (H): HA 4.627 4.627 4.523 0.104 RESID 33 (H): C 177.089 177.089 175.945 1.144 RESID 33 (H): CA 55.858 55.858 57.157 -1.299 RESID 33 (H): CB 28.648 28.648 29.150 -0.502 RESID 33 (H): H 8.302 8.302 8.299 0.003 RESID 34 (G): N 109.518 109.518 113.097 -3.579 RESID 34 (G): C 176.730 176.730 173.767 2.963 RESID 34 (G): CA 45.967 45.967 44.831 1.136 RESID 34 (G): H 9.496 9.496 9.063 0.433 RESID 35 (M): N 125.193 125.193 122.866 2.327 RESID 35 (M): HA 5.750 5.750 5.688 0.062 RESID 35 (M): C 174.388 174.388 175.137 -0.749 RESID 35 (M): CA 55.762 55.762 56.720 -0.958 RESID 35 (M): CB 32.706 32.706 33.914 -1.208 RESID 35 (M): H 8.359 8.359 7.772 0.587 RESID 36 (F): N 123.311 123.311 117.600 5.711 RESID 36 (F): HA 5.985 5.985 5.775 0.210 RESID 36 (F): C 172.140 172.140 172.864 -0.724 RESID 36 (F): CA 55.755 55.755 55.222 0.533 RESID 36 (F): CB 45.197 45.197 42.827 2.370 RESID 36 (F): H 8.261 8.261 7.811 0.450 RESID 37 (L): N 114.652 114.652 115.665 -1.013 RESID 37 (L): HA 4.489 4.489 4.814 -0.325 RESID 37 (L): C 174.033 174.033 174.755 -0.722 RESID 37 (L): CA 55.382 55.382 54.680 0.702 RESID 37 (L): CB 44.791 44.791 45.815 -1.024 RESID 37 (L): H 9.292 9.292 8.875 0.417 RESID 38 (V): N 121.009 121.009 122.791 -1.782 RESID 38 (V): HA 5.504 5.504 4.815 0.689 RESID 38 (V): C 173.581 173.581 175.245 -1.664 RESID 38 (V): CA 61.316 61.316 61.396 -0.080 RESID 38 (V): CB 33.302 33.302 32.599 0.703 RESID 38 (V): H 8.991 8.991 8.546 0.445 RESID 39 (R): N 124.863 124.863 128.398 -3.535 RESID 39 (R): HA 5.444 5.444 4.922 0.522 RESID 39 (R): C 175.772 175.772 174.521 1.251 RESID 39 (R): CA 52.558 52.558 52.893 -0.335 RESID 39 (R): CB 34.980 34.980 32.738 2.242 RESID 39 (R): H 9.569 9.569 7.951 1.618 RESID 40 (D): N 122.330 122.330 120.248 2.082 RESID 40 (D): HA 4.785 4.785 4.861 -0.076 RESID 40 (D): C 176.332 176.332 175.803 0.529 RESID 40 (D): CA 55.334 55.334 55.604 -0.270 RESID 40 (D): CB 40.650 40.650 41.575 -0.925 RESID 40 (D): H 8.413 8.413 8.423 -0.010 RESID 41 (S): N 114.363 114.363 120.836 -6.473 RESID 41 (S): HA 4.506 4.506 4.629 -0.123 RESID 41 (S): CA 57.525 57.525 58.152 -0.627 RESID 41 (S): CB 63.706 63.706 64.058 -0.352 RESID 41 (S): H 7.791 7.791 8.364 -0.573 RESID 42 (S): N 126.932 126.932 119.288 7.644 RESID 42 (S): HA 4.410 4.410 4.639 -0.229 RESID 42 (S): CA 60.362 60.362 59.621 0.741 RESID 42 (S): CB 63.707 63.707 63.069 0.638 RESID 42 (S): H 10.519 10.519 8.861 1.658 RESID 43 (T): HA 4.097 4.097 4.230 -0.133 RESID 43 (T): CA 64.722 64.722 64.983 -0.261 RESID 43 (T): CB 69.439 69.439 69.698 -0.259 RESID 44 (C): HA 5.100 5.100 4.759 0.341 RESID 44 (C): CA 51.779 51.779 56.233 -4.454 RESID 44 (C): CB 41.314 41.314 29.887 11.427 RESID 45 (P): HA 4.278 4.278 4.600 -0.322 RESID 45 (P): C 178.127 178.127 176.699 1.428 RESID 45 (P): CA 64.151 64.151 64.454 -0.303 RESID 45 (P): CB 31.596 31.596 30.874 0.722 RESID 46 (G): N 114.947 114.947 113.450 1.497 RESID 46 (G): C 174.701 174.701 173.484 1.217 RESID 46 (G): CA 45.225 45.225 44.662 0.563 RESID 46 (G): H 8.812 8.812 8.423 0.389 RESID 47 (D): N 120.862 120.862 122.854 -1.992 RESID 47 (D): HA 5.235 5.235 4.697 0.538 RESID 47 (D): C 176.480 176.480 174.925 1.555 RESID 47 (D): CA 53.591 53.591 54.359 -0.768 RESID 47 (D): CB 41.707 41.707 42.521 -0.814 RESID 47 (D): H 7.997 7.997 7.860 0.137 RESID 48 (Y): N 118.473 118.473 119.845 -1.372 RESID 48 (Y): HA 5.431 5.431 5.365 0.066 RESID 48 (Y): C 173.783 173.783 175.103 -1.320 RESID 48 (Y): CA 56.891 56.891 55.857 1.034 RESID 48 (Y): CB 43.274 43.274 42.762 0.512 RESID 48 (Y): H 8.892 8.892 8.871 0.021 RESID 49 (V): N 119.105 119.105 120.279 -1.174 RESID 49 (V): HA 4.800 4.800 4.749 0.051 RESID 49 (V): C 174.397 174.397 174.784 -0.387 RESID 49 (V): CA 61.439 61.439 61.267 0.172 RESID 49 (V): CB 35.388 35.388 33.364 2.024 RESID 49 (V): H 9.661 9.661 8.582 1.079 RESID 50 (L): N 129.599 129.599 131.156 -1.557 RESID 50 (L): HA 5.033 5.033 4.874 0.159 RESID 50 (L): C 175.001 175.001 175.433 -0.432 RESID 50 (L): CA 53.352 53.352 54.024 -0.672 RESID 50 (L): CB 44.062 44.062 41.831 2.231 RESID 50 (L): H 9.405 9.405 9.170 0.235 RESID 51 (S): N 126.895 126.895 124.257 2.638 RESID 51 (S): HA 5.731 5.731 5.505 0.226 RESID 51 (S): C 173.094 173.094 173.586 -0.492 RESID 51 (S): CA 58.834 58.834 57.158 1.676 RESID 51 (S): CB 64.977 64.977 64.290 0.687 RESID 51 (S): H 9.094 9.094 8.755 0.339 RESID 52 (V): N 121.777 121.777 125.159 -3.382 RESID 52 (V): HA 5.066 5.066 4.661 0.405 RESID 52 (V): C 174.573 174.573 174.691 -0.118 RESID 52 (V): CA 59.535 59.535 61.163 -1.629 RESID 52 (V): CB 36.834 36.834 35.716 1.118 RESID 52 (V): H 8.816 8.816 8.531 0.285 RESID 53 (S): N 120.489 120.489 121.723 -1.234 RESID 53 (S): HA 4.811 4.811 4.652 0.159 RESID 53 (S): C 174.065 174.065 173.017 1.048 RESID 53 (S): CA 57.496 57.496 58.066 -0.570 RESID 53 (S): CB 62.623 62.623 62.869 -0.246 RESID 53 (S): H 8.780 8.780 9.211 -0.431 RESID 54 (E): N 132.020 132.020 128.292 3.728 RESID 54 (E): HA 4.250 4.250 4.564 -0.314 RESID 54 (E): C 175.387 175.387 175.138 0.249 RESID 54 (E): CA 56.999 56.999 55.792 1.207 RESID 54 (E): CB 32.556 32.556 33.589 -1.032 RESID 54 (E): H 8.472 8.472 7.748 0.724 RESID 55 (N): N 126.517 126.517 121.024 5.493 RESID 55 (N): HA 4.220 4.220 3.999 0.221 RESID 55 (N): C 174.546 174.546 174.957 -0.411 RESID 55 (N): CA 54.770 54.770 54.059 0.711 RESID 55 (N): CB 37.314 37.314 37.372 -0.058 RESID 55 (N): H 8.853 8.853 8.566 0.287 RESID 56 (S): N 112.009 112.009 110.288 1.721 RESID 56 (S): HA 4.334 4.334 4.093 0.241 RESID 56 (S): C 173.354 173.354 173.271 0.083 RESID 56 (S): CA 59.966 59.966 59.459 0.507 RESID 56 (S): CB 62.242 62.242 62.717 -0.474 RESID 56 (S): H 10.418 10.418 8.180 2.238 RESID 57 (R): N 121.764 121.764 120.855 0.909 RESID 57 (R): HA 5.167 5.167 4.462 0.705 RESID 57 (R): C 174.983 174.983 174.083 0.900 RESID 57 (R): CA 54.550 54.550 55.329 -0.779 RESID 57 (R): CB 31.886 31.886 31.485 0.401 RESID 57 (R): H 8.097 8.097 8.137 -0.040 RESID 58 (V): N 121.866 121.866 123.997 -2.131 RESID 58 (V): HA 4.768 4.768 4.204 0.564 RESID 58 (V): C 175.388 175.388 175.716 -0.328 RESID 58 (V): CA 61.818 61.818 62.855 -1.037 RESID 58 (V): CB 34.135 34.135 30.872 3.263 RESID 58 (V): H 8.081 8.081 8.262 -0.181 RESID 59 (S): N 124.445 124.445 122.677 1.768 RESID 59 (S): HA 4.462 4.462 4.164 0.298 RESID 59 (S): C 172.185 172.185 173.429 -1.244 RESID 59 (S): CA 56.629 56.629 58.805 -2.176 RESID 59 (S): CB 66.218 66.218 63.357 2.861 RESID 59 (S): H 9.082 9.082 8.028 1.054 RESID 60 (H): N 121.224 121.224 125.976 -4.752 RESID 60 (H): HA 4.885 4.885 4.599 0.286 RESID 60 (H): C 174.674 174.674 173.937 0.737 RESID 60 (H): CA 54.900 54.900 55.346 -0.446 RESID 60 (H): CB 32.331 32.331 29.356 2.975 RESID 60 (H): H 8.331 8.331 8.396 -0.065 RESID 61 (Y): N 124.780 124.780 124.088 0.692 RESID 61 (Y): HA 4.655 4.655 4.660 -0.005 RESID 61 (Y): CA 57.409 57.409 56.970 0.439 RESID 61 (Y): CB 39.785 39.785 38.371 1.414 RESID 61 (Y): H 9.273 9.273 8.982 0.291 RESID 62 (I): HA 4.298 4.298 4.386 -0.088 RESID 62 (I): C 174.817 174.817 175.719 -0.902 RESID 62 (I): CA 61.908 61.908 61.965 -0.057 RESID 62 (I): CB 38.321 38.321 39.367 -1.046 RESID 63 (I): N 128.552 128.552 126.127 2.425 RESID 63 (I): HA 4.788 4.788 4.807 -0.019 RESID 63 (I): C 175.982 175.982 174.635 1.347 RESID 63 (I): CA 59.629 59.629 60.113 -0.484 RESID 63 (I): CB 39.747 39.747 39.548 0.199 RESID 63 (I): H 9.155 9.155 9.093 0.062 RESID 64 (N): N 123.240 123.240 127.544 -4.304 RESID 64 (N): HA 4.857 4.857 5.332 -0.475 RESID 64 (N): C 175.324 175.324 175.141 0.183 RESID 64 (N): CA 53.736 53.736 52.974 0.762 RESID 64 (N): CB 41.531 41.531 39.934 1.597 RESID 64 (N): H 9.379 9.379 8.745 0.634 RESID 65 (S): N 121.157 121.157 118.485 2.672 RESID 65 (S): HA 4.548 4.548 4.321 0.227 RESID 65 (S): C 174.328 174.328 174.466 -0.138 RESID 65 (S): CA 58.306 58.306 58.227 0.079 RESID 65 (S): CB 62.878 62.878 62.833 0.045 RESID 65 (S): H 9.195 9.195 8.623 0.572 RESID 66 (L): N 127.417 127.417 129.374 -1.957 RESID 66 (L): HA 4.605 4.605 4.550 0.055 RESID 66 (L): CA 52.888 52.888 52.739 0.149 RESID 66 (L): CB 41.799 41.799 41.634 0.165 RESID 66 (L): H 8.143 8.143 8.427 -0.284 RESID 68 (N): HA 4.386 4.386 4.581 -0.195 RESID 68 (N): C 174.487 174.487 175.063 -0.576 RESID 68 (N): CA 53.365 53.365 53.287 0.078 RESID 68 (N): CB 36.778 36.778 37.554 -0.776 RESID 69 (R): N 111.329 111.329 113.091 -1.762 RESID 69 (R): HA 3.876 3.876 3.801 0.075 RESID 69 (R): CA 57.393 57.393 57.098 0.295 RESID 69 (R): CB 26.665 26.665 26.913 -0.248 RESID 69 (R): H 8.191 8.191 7.917 0.274 RESID 70 (R): N 116.120 116.120 115.042 1.078 RESID 70 (R): HA 4.556 4.556 4.952 -0.396 RESID 70 (R): C 174.882 174.882 174.275 0.607 RESID 70 (R): CA 55.509 55.509 53.675 1.834 RESID 70 (R): CB 31.771 31.771 33.328 -1.557 RESID 70 (R): H 6.667 6.667 7.235 -0.568 RESID 71 (F): N 116.313 116.313 118.368 -2.055 RESID 71 (F): HA 5.540 5.540 5.438 0.102 RESID 71 (F): C 174.391 174.391 175.142 -0.751 RESID 71 (F): CA 57.528 57.528 56.801 0.727 RESID 71 (F): CB 44.115 44.115 41.976 2.139 RESID 71 (F): H 8.700 8.700 8.416 0.284 RESID 72 (K): N 122.770 122.770 125.963 -3.193 RESID 72 (K): HA 5.483 5.483 4.798 0.685 RESID 72 (K): C 173.923 173.923 175.376 -1.453 RESID 72 (K): CA 54.855 54.855 55.469 -0.614 RESID 72 (K): CB 37.710 37.710 34.098 3.612 RESID 72 (K): H 9.138 9.138 9.106 0.032 RESID 73 (I): N 124.576 124.576 129.865 -5.289 RESID 73 (I): HA 4.955 4.955 4.770 0.185 RESID 73 (I): C 175.728 175.728 175.446 0.282 RESID 73 (I): CA 58.935 58.935 59.986 -1.051 RESID 73 (I): CB 40.965 40.965 37.557 3.408 RESID 73 (I): H 8.826 8.826 8.292 0.534 RESID 74 (G): N 118.718 118.718 117.226 1.492 RESID 74 (G): C 174.436 174.436 175.100 -0.664 RESID 74 (G): CA 47.401 47.401 45.187 2.214 RESID 74 (G): H 9.317 9.317 8.389 0.928 RESID 75 (D): N 125.691 125.691 119.209 6.482 RESID 75 (D): HA 4.713 4.713 4.239 0.474 RESID 75 (D): C 175.841 175.841 175.222 0.619 RESID 75 (D): CA 53.815 53.815 56.647 -2.832 RESID 75 (D): CB 41.288 41.288 40.246 1.042 RESID 75 (D): H 8.665 8.665 8.861 -0.196 RESID 76 (Q): N 120.368 120.368 121.474 -1.106 RESID 76 (Q): C 173.630 173.630 174.320 -0.690 RESID 76 (Q): CA 54.254 54.254 55.183 -0.929 RESID 76 (Q): CB 31.248 31.248 29.814 1.434 RESID 76 (Q): H 8.289 8.289 8.090 0.199 RESID 77 (E): N 120.435 120.435 123.667 -3.232 RESID 77 (E): C 175.484 175.484 175.233 0.251 RESID 77 (E): CA 54.203 54.203 54.617 -0.414 RESID 77 (E): CB 33.141 33.141 31.216 1.925 RESID 77 (E): H 7.732 7.732 8.346 -0.614 RESID 78 (F): N 117.911 117.911 121.903 -3.992 RESID 78 (F): HA 4.659 4.659 4.779 -0.120 RESID 78 (F): C 175.673 175.673 176.362 -0.689 RESID 78 (F): CA 57.160 57.160 56.093 1.067 RESID 78 (F): CB 45.405 45.405 41.539 3.866 RESID 78 (F): H 9.235 9.235 8.685 0.550 RESID 79 (D): N 119.296 119.296 117.617 1.679 RESID 79 (D): HA 4.462 4.462 4.385 0.077 RESID 79 (D): C 174.482 174.482 175.518 -1.036 RESID 79 (D): CA 56.629 56.629 56.012 0.617 RESID 79 (D): CB 41.697 41.697 40.691 1.006 RESID 79 (D): H 9.187 9.187 8.794 0.393 RESID 80 (H): N 107.631 107.631 112.012 -4.381 RESID 80 (H): HA 5.022 5.022 5.037 -0.015 RESID 80 (H): C 174.626 174.626 175.047 -0.421 RESID 80 (H): CA 54.223 54.223 54.779 -0.556 RESID 80 (H): CB 32.205 32.205 30.474 1.731 RESID 80 (H): H 7.200 7.200 7.295 -0.095 RESID 81 (L): N 120.710 120.710 121.738 -1.028 RESID 81 (L): HA 3.804 3.804 4.093 -0.289 RESID 81 (L): CA 58.709 58.709 60.092 -1.383 RESID 81 (L): CB 39.646 39.646 39.749 -0.103 RESID 81 (L): H 8.886 8.886 9.001 -0.115 RESID 82 (P): HA 4.020 4.020 4.333 -0.313 RESID 82 (P): C 175.619 175.619 177.437 -1.818 RESID 82 (P): CA 67.025 67.025 64.754 2.271 RESID 82 (P): CB 30.962 30.962 30.704 0.258 RESID 83 (A): N 124.281 124.281 120.777 3.504 RESID 83 (A): HA 4.019 4.019 4.399 -0.380 RESID 83 (A): C 179.709 179.709 178.886 0.823 RESID 83 (A): CA 54.985 54.985 54.350 0.635 RESID 83 (A): CB 18.425 18.425 19.043 -0.618 RESID 83 (A): H 8.527 8.527 8.034 0.493 RESID 84 (L): N 122.960 122.960 117.993 4.967 RESID 84 (L): HA 1.917 1.917 2.807 -0.890 RESID 84 (L): C 177.652 177.652 178.086 -0.434 RESID 84 (L): CA 58.261 58.261 57.156 1.105 RESID 84 (L): CB 42.544 42.544 41.118 1.426 RESID 84 (L): H 6.982 6.982 7.326 -0.344 RESID 85 (L): N 117.940 117.940 118.671 -0.731 RESID 85 (L): HA 3.463 3.463 3.808 -0.345 RESID 85 (L): C 178.809 178.809 178.910 -0.101 RESID 85 (L): CA 57.522 57.522 57.480 0.042 RESID 85 (L): CB 41.242 41.242 41.122 0.120 RESID 85 (L): H 7.773 7.773 7.580 0.193 RESID 86 (E): N 115.762 115.762 117.313 -1.551 RESID 86 (E): HA 3.540 3.540 3.911 -0.371 RESID 86 (E): C 180.228 180.228 177.747 2.481 RESID 86 (E): CA 58.943 58.943 58.709 0.234 RESID 86 (E): CB 29.561 29.561 29.297 0.264 RESID 86 (E): H 8.300 8.300 8.017 0.283 RESID 87 (F): N 121.135 121.135 118.597 2.538 RESID 87 (F): HA 4.122 4.122 4.236 -0.114 RESID 87 (F): C 179.497 179.497 176.903 2.594 RESID 87 (F): CA 62.090 62.090 59.791 2.299 RESID 87 (F): CB 40.103 40.103 39.444 0.659 RESID 87 (F): H 7.717 7.717 7.234 0.483 RESID 88 (Y): N 116.579 116.579 116.773 -0.194 RESID 88 (Y): HA 4.933 4.933 4.263 0.670 RESID 88 (Y): C 174.799 174.799 176.503 -1.704 RESID 88 (Y): CA 61.333 61.333 58.320 3.013 RESID 88 (Y): CB 36.539 36.539 36.930 -0.391 RESID 88 (Y): H 7.478 7.478 7.351 0.127 RESID 89 (K): N 117.737 117.737 119.524 -1.787 RESID 89 (K): HA 4.466 4.466 4.070 0.396 RESID 89 (K): C 178.417 178.417 176.882 1.535 RESID 89 (K): CA 59.486 59.486 58.390 1.096 RESID 89 (K): CB 34.523 34.523 32.652 1.871 RESID 89 (K): H 7.505 7.505 7.404 0.101 RESID 90 (I): N 110.972 110.972 111.126 -0.154 RESID 90 (I): HA 4.181 4.181 4.286 -0.105 RESID 90 (I): C 174.571 174.571 176.081 -1.510 RESID 90 (I): CA 60.516 60.516 61.342 -0.826 RESID 90 (I): CB 39.979 39.979 38.441 1.538 RESID 90 (I): H 6.710 6.710 7.171 -0.461 RESID 91 (H): N 119.479 119.479 120.783 -1.304 RESID 91 (H): HA 4.357 4.357 4.319 0.038 RESID 91 (H): C 172.751 172.751 175.102 -2.351 RESID 91 (H): CA 55.066 55.066 56.770 -1.704 RESID 91 (H): CB 29.756 29.756 31.383 -1.627 RESID 91 (H): H 7.460 7.460 7.375 0.085 RESID 92 (Y): N 117.642 117.642 115.819 1.823 RESID 92 (Y): HA 4.131 4.131 4.303 -0.172 RESID 92 (Y): C 177.348 177.348 176.484 0.864 RESID 92 (Y): CA 58.627 58.627 58.188 0.439 RESID 92 (Y): CB 39.481 39.481 35.779 3.702 RESID 92 (Y): H 8.067 8.067 7.431 0.636 RESID 93 (L): N 123.560 123.560 122.068 1.492 RESID 93 (L): HA 4.104 4.104 4.066 0.038 RESID 93 (L): C 175.610 175.610 177.662 -2.052 RESID 93 (L): CA 56.381 56.381 57.127 -0.746 RESID 93 (L): CB 38.896 38.896 42.313 -3.417 RESID 93 (L): H 7.907 7.907 8.114 -0.207 RESID 94 (D): N 118.194 118.194 117.108 1.086 RESID 94 (D): HA 4.940 4.940 4.851 0.089 RESID 94 (D): C 176.123 176.123 175.961 0.162 RESID 94 (D): CA 56.235 56.235 53.446 2.789 RESID 94 (D): CB 42.078 42.078 41.086 0.992 RESID 94 (D): H 8.640 8.640 8.781 -0.141 RESID 95 (T): N 105.073 105.073 116.496 -11.423 RESID 95 (T): HA 4.318 4.318 3.885 0.433 RESID 95 (T): C 174.685 174.685 173.329 1.356 RESID 95 (T): CA 60.756 60.756 64.362 -3.606 RESID 95 (T): CB 71.058 71.058 68.675 2.383 RESID 95 (T): H 8.576 8.576 8.517 0.059 RESID 96 (T): N 116.817 116.817 115.299 1.518 RESID 96 (T): HA 5.129 5.129 4.812 0.317 RESID 96 (T): C 172.464 172.464 173.736 -1.272 RESID 96 (T): CA 60.762 60.762 61.863 -1.101 RESID 96 (T): CB 71.425 71.425 72.105 -0.680 RESID 96 (T): H 8.205 8.205 7.424 0.781 RESID 97 (T): N 114.324 114.324 114.531 -0.207 RESID 97 (T): HA 5.128 5.128 4.496 0.632 RESID 97 (T): C 175.480 175.480 174.517 0.963 RESID 97 (T): CA 60.233 60.233 59.532 0.701 RESID 97 (T): CB 70.415 70.415 70.321 0.094 RESID 97 (T): H 7.128 7.128 8.223 -1.095 RESID 98 (L): N 116.674 116.674 122.863 -6.189 RESID 98 (L): HA 4.075 4.075 4.019 0.056 RESID 98 (L): C 177.892 177.892 177.024 0.868 RESID 98 (L): CA 59.597 59.597 55.285 4.312 RESID 98 (L): CB 41.172 41.172 40.146 1.026 RESID 98 (L): H 8.743 8.743 7.926 0.817 RESID 99 (I): N 122.988 122.988 123.228 -0.240 RESID 99 (I): HA 4.415 4.415 4.197 0.218 RESID 99 (I): C 175.055 175.055 176.380 -1.325 RESID 99 (I): CA 62.183 62.183 62.170 0.013 RESID 99 (I): CB 40.252 40.252 38.499 1.753 RESID 99 (I): H 8.998 8.998 8.196 0.802 RESID 100 (E): N 114.067 114.067 113.524 0.543 RESID 100 (E): CA 52.910 52.910 53.630 -0.720 RESID 100 (E): CB 31.155 31.155 30.829 0.326 RESID 100 (E): H 7.332 7.332 7.763 -0.431 RESID 101 (P): HA 4.952 4.952 3.922 1.030 RESID 101 (P): C 175.976 175.976 175.851 0.125 RESID 101 (P): CA 53.312 53.312 62.001 -8.689 RESID 101 (P): CB 31.598 31.598 32.166 -0.568 RESID 102 (A): N 125.968 125.968 122.835 3.133 RESID 102 (A): HA 4.516 4.516 4.369 0.147 RESID 102 (A): CA 49.852 49.852 49.740 0.112 RESID 102 (A): CB 17.766 17.766 18.591 -0.825 RESID 102 (A): H 8.232 8.232 7.973 0.259 RESID 103 (P): HA 4.283 4.283 4.303 -0.020 RESID 103 (P): CA 62.435 62.435 62.809 -0.374 RESID 103 (P): CB 32.145 32.145 32.508 -0.363 RESID 104 (R): HA 4.004 4.004 4.339 -0.335 RESID 104 (R): CA 56.660 56.660 56.074 0.586 RESID 106 (P): C 174.587 174.587 176.228 -1.641 RESID 106 (P): CA 57.867 57.867 63.056 -5.189 RESID 106 (P): CB 31.942 31.942 31.528 0.414 RESID 107 (S): N 121.280 121.280 122.513 -1.233 RESID 107 (S): CA 61.772 61.772 56.021 5.751 RESID 107 (S): CB 63.234 63.234 63.165 0.069 RESID 107 (S): H 8.132 8.132 8.861 -0.729 RESID 109 (P): C 177.129 177.129 175.824 1.305 RESID 109 (P): CA 62.638 62.638 62.668 -0.030 RESID 109 (P): CB 30.970 30.970 31.977 -1.007 RESID 110 (M): N 120.772 120.772 125.495 -4.723 RESID 110 (M): C 176.892 176.892 175.368 1.524 RESID 110 (M): CA 55.310 55.310 55.640 -0.330 RESID 110 (M): CB 32.202 32.202 32.505 -0.303 RESID 110 (M): H 8.430 8.430 8.741 -0.310 RESID 111 (G): N 110.158 110.158 114.246 -4.088 RESID 111 (G): C 177.430 177.430 174.377 3.053 RESID 111 (G): CA 44.951 44.951 45.287 -0.336 RESID 111 (G): H 8.384 8.384 8.486 -0.102 RESID 112 (S): N 116.762 116.762 119.402 -2.640 RESID 112 (S): CA 55.948 55.948 58.366 -2.418 RESID 112 (S): CB 62.745 62.745 63.921 -1.176 RESID 112 (S): H 8.161 8.161 8.184 -0.023 RESID 113 (V): C 176.083 176.083 174.161 1.922 RESID 114 (S): N 119.151 119.151 122.716 -3.565 RESID 114 (S): C 173.638 173.638 172.837 0.801 RESID 114 (S): CA 58.005 58.005 57.960 0.045 RESID 114 (S): CB 63.169 63.169 64.119 -0.950 RESID 114 (S): H 8.319 8.319 8.633 -0.314 RESID 115 (A): N 126.914 126.914 128.945 -2.031 RESID 115 (A): CA 51.561 51.561 52.610 -1.049 RESID 115 (A): CB 17.714 17.714 17.722 -0.008 RESID 115 (A): H 8.197 8.197 8.429 -0.232 RESID 119 (P): C 177.065 177.065 176.259 0.806 RESID 120 (T): N 113.976 113.976 113.040 0.936 RESID 120 (T): C 174.461 174.461 173.908 0.553 RESID 120 (T): CA 61.215 61.215 61.952 -0.737 RESID 120 (T): CB 69.508 69.508 70.841 -1.333 RESID 120 (T): H 8.138 8.138 7.760 0.378 RESID 121 (A): N 125.859 125.859 130.901 -5.042 RESID 121 (A): CA 52.281 52.281 52.204 0.077 RESID 121 (A): CB 18.623 18.623 17.790 0.833 RESID 121 (A): H 8.272 8.272 9.184 -0.912 RESID 122 (E): C 176.316 176.316 176.588 -0.272 RESID 123 (D): N 120.448 120.448 114.244 6.204 RESID 123 (D): C 175.906 175.906 175.116 0.790 RESID 123 (D): CA 54.167 54.167 54.928 -0.761 RESID 123 (D): CB 40.695 40.695 41.987 -1.292 RESID 123 (D): H 8.181 8.181 8.294 -0.113 RESID 124 (N): N 118.207 118.207 115.786 2.421 RESID 124 (N): C 174.851 174.851 173.582 1.269 RESID 124 (N): CA 52.771 52.771 52.730 0.041 RESID 124 (N): CB 38.304 38.304 40.356 -2.052 RESID 124 (N): H 8.307 8.307 7.828 0.479 RESID 125 (L): N 121.311 121.311 119.208 2.103 RESID 125 (L): C 175.750 175.750 175.662 0.088 RESID 125 (L): CA 54.428 54.428 55.527 -1.099 RESID 125 (L): CB 41.350 41.350 40.408 0.942 RESID 125 (L): H 7.747 7.747 8.648 -0.901 RESID 126 (E): N 122.485 122.485 119.697 2.788 RESID 126 (E): C 174.008 174.008 174.265 -0.257 RESID 126 (E): CA 54.855 54.855 56.342 -1.487 RESID 126 (E): CB 30.472 30.472 30.380 0.092 RESID 126 (E): H 8.453 8.453 7.916 0.537 RESID 127 (Y): N 122.713 122.713 121.752 0.961 RESID 127 (Y): C 176.859 176.859 174.858 2.001 RESID 127 (Y): CA 56.528 56.528 57.754 -1.226 RESID 127 (Y): CB 40.982 40.982 38.591 2.391 RESID 127 (Y): H 8.469 8.469 8.341 0.128 RESID 128 (V): N 112.432 112.432 125.258 -12.826 RESID 128 (V): C 173.150 173.150 174.277 -1.127 RESID 128 (V): CA 57.940 57.940 60.587 -2.647 RESID 128 (V): CB 34.935 34.935 35.000 -0.065 RESID 128 (V): H 9.078 9.078 9.070 0.008 RESID 129 (R): N 120.373 120.373 124.426 -4.053 RESID 129 (R): C 176.539 176.539 175.499 1.040 RESID 129 (R): CA 52.534 52.534 53.827 -1.293 RESID 129 (R): CB 32.942 32.942 32.841 0.101 RESID 129 (R): H 9.010 9.010 8.189 0.821 RESID 130 (T): N 116.637 116.637 112.281 4.356 RESID 130 (T): CA 60.618 60.618 60.894 -0.276 RESID 130 (T): CB 69.170 69.170 70.355 -1.185 RESID 130 (T): H 9.045 9.045 8.422 0.623 RESID 131 (L): N 122.910 122.910 124.039 -1.129 RESID 131 (L): C 175.269 175.269 176.774 -1.505 RESID 131 (L): CA 55.122 55.122 55.085 0.037 RESID 131 (L): CB 43.108 43.108 42.877 0.231 RESID 131 (L): H 9.224 9.224 8.666 0.558 RESID 132 (Y): N 112.885 112.885 118.195 -5.310 RESID 132 (Y): C 173.818 173.818 175.337 -1.519 RESID 132 (Y): CA 54.230 54.230 59.504 -5.274 RESID 132 (Y): CB 42.672 42.672 40.575 2.097 RESID 132 (Y): H 7.284 7.284 7.619 -0.335 RESID 133 (D): N 118.003 118.003 118.056 -0.053 RESID 133 (D): C 175.779 175.779 174.640 1.139 RESID 133 (D): CA 54.351 54.351 55.521 -1.170 RESID 133 (D): CB 41.241 41.241 39.504 1.737 RESID 133 (D): H 8.399 8.399 8.187 0.212 RESID 134 (F): N 121.081 121.081 122.734 -1.653 RESID 134 (F): CA 52.552 52.552 55.425 -2.873 RESID 134 (F): CB 41.217 41.217 42.090 -0.873 RESID 134 (F): H 8.797 8.797 7.458 1.339 RESID 136 (G): C 171.616 171.616 174.275 -2.659 RESID 137 (N): N 119.394 119.394 117.021 2.373 RESID 137 (N): C 174.500 174.500 173.942 0.558 RESID 137 (N): CA 44.670 44.670 54.069 -9.399 RESID 137 (N): H 9.477 9.477 8.257 1.220 RESID 138 (D): N 120.608 120.608 118.310 2.298 RESID 138 (D): C 176.987 176.987 174.633 2.354 RESID 138 (D): CA 52.992 52.992 52.619 0.373 RESID 138 (D): H 8.216 8.216 7.648 0.568 RESID 139 (A): N 124.371 124.371 121.088 3.283 RESID 139 (A): C 178.472 178.472 177.183 1.289 RESID 139 (A): CA 54.513 54.513 52.535 1.978 RESID 139 (A): CB 18.045 18.045 19.570 -1.525 RESID 139 (A): H 8.565 8.565 8.519 0.046 RESID 140 (E): N 115.022 115.022 118.634 -3.612 RESID 140 (E): C 177.027 177.027 175.080 1.947 RESID 140 (E): CA 56.181 56.181 56.841 -0.660 RESID 140 (E): CB 28.619 28.619 31.683 -3.064 RESID 140 (E): H 8.616 8.616 8.305 0.311 RESID 141 (D): N 121.913 121.913 120.154 1.759 RESID 141 (D): C 175.923 175.923 174.889 1.034 RESID 141 (D): CA 54.736 54.736 53.636 1.100 RESID 141 (D): CB 41.305 41.305 41.821 -0.516 RESID 141 (D): H 7.636 7.636 8.384 -0.748 RESID 142 (L): N 127.651 127.651 126.027 1.624 RESID 142 (L): CA 50.955 50.955 52.257 -1.302 RESID 142 (L): CB 42.343 42.343 43.932 -1.589 RESID 142 (L): H 9.479 9.479 8.129 1.350 RESID 143 (P): C 177.924 177.924 175.653 2.271 RESID 144 (F): N 114.483 114.483 120.926 -6.443 RESID 144 (F): C 175.055 175.055 174.842 0.213 RESID 144 (F): CA 55.543 55.543 54.660 0.883 RESID 144 (F): CB 40.581 40.581 41.149 -0.568 RESID 144 (F): H 8.637 8.637 7.233 1.404 RESID 145 (K): N 121.342 121.342 119.968 1.374 RESID 145 (K): C 176.925 176.925 176.979 -0.054 RESID 145 (K): CA 53.043 53.043 54.662 -1.619 RESID 145 (K): CB 33.804 33.804 34.639 -0.835 RESID 145 (K): H 9.418 9.418 8.646 0.772 RESID 146 (K): N 123.378 123.378 118.076 5.302 RESID 146 (K): CA 57.883 57.883 57.567 0.316 RESID 146 (K): CB 32.008 32.008 32.514 -0.506 RESID 146 (K): H 9.002 9.002 8.675 0.327 RESID 147 (G): C 174.315 174.315 172.716 1.599 RESID 148 (E): N 121.392 121.392 119.712 1.680 RESID 148 (E): C 174.998 174.998 174.976 0.022 RESID 148 (E): CA 56.867 56.867 54.548 2.319 RESID 148 (E): CB 31.649 31.649 32.492 -0.843 RESID 148 (E): H 7.937 7.937 7.673 0.264 RESID 149 (I): N 120.124 120.124 122.378 -2.254 RESID 149 (I): C 176.647 176.647 175.075 1.572 RESID 149 (I): CA 58.621 58.621 60.508 -1.887 RESID 149 (I): CB 36.952 36.952 38.322 -1.371 RESID 149 (I): H 8.346 8.346 8.632 -0.286 RESID 150 (L): N 126.950 126.950 124.956 1.994 RESID 150 (L): CA 51.967 51.967 53.022 -1.055 RESID 150 (L): CB 44.182 44.182 46.166 -1.984 RESID 150 (L): H 8.988 8.988 9.074 -0.086 RESID 151 (V): C 175.670 175.670 175.941 -0.271 RESID 152 (I): N 124.997 124.997 129.411 -4.414 RESID 152 (I): CA 58.331 58.331 60.066 -1.735 RESID 152 (I): CB 34.093 34.093 34.520 -0.427 RESID 152 (I): H 8.673 8.673 8.736 -0.063 RESID 153 (I): N 124.710 124.710 125.332 -0.622 RESID 153 (I): C 176.264 176.264 175.803 0.461 RESID 154 (E): N 117.398 117.398 118.395 -0.997 RESID 154 (E): C 173.959 173.959 174.021 -0.062 RESID 154 (E): CA 55.289 55.289 55.473 -0.184 RESID 154 (E): CB 32.842 32.842 33.311 -0.469 RESID 154 (E): H 7.818 7.818 8.375 -0.557 RESID 155 (K): N 121.130 121.130 123.206 -2.076 RESID 155 (K): CA 53.022 53.022 53.234 -0.212 RESID 155 (K): CB 32.663 32.663 33.719 -1.056 RESID 155 (K): H 8.654 8.654 9.101 -0.447 RESID 157 (E): C 175.190 175.190 175.771 -0.581 RESID 157 (E): CA 53.785 53.785 54.309 -0.524 RESID 157 (E): CB 32.685 32.685 31.795 0.890 RESID 158 (E): N 117.425 117.425 119.375 -1.950 RESID 158 (E): C 178.600 178.600 177.291 1.309 RESID 158 (E): CA 59.044 59.044 57.862 1.181 RESID 158 (E): CB 29.706 29.706 30.299 -0.593 RESID 158 (E): H 8.678 8.678 8.872 -0.194 RESID 159 (Q): N 110.925 110.925 116.848 -5.923 RESID 159 (Q): C 175.539 175.539 175.172 0.367 RESID 159 (Q): CA 54.942 54.942 56.414 -1.472 RESID 159 (Q): CB 28.572 28.572 29.241 -0.669 RESID 159 (Q): H 8.483 8.483 8.499 -0.016 RESID 160 (W): N 120.171 120.171 118.780 1.391 RESID 160 (W): C 173.444 173.444 175.081 -1.637 RESID 160 (W): CA 56.175 56.175 55.895 0.279 RESID 160 (W): CB 31.796 31.796 32.035 -0.239 RESID 160 (W): H 6.826 6.826 7.569 -0.743 RESID 161 (W): N 120.687 120.687 122.109 -1.422 RESID 161 (W): C 174.736 174.736 176.437 -1.701 RESID 161 (W): CA 51.889 51.889 54.359 -2.470 RESID 161 (W): CB 32.772 32.772 31.397 1.375 RESID 161 (W): H 8.462 8.462 9.448 -0.986 RESID 162 (S): N 115.691 115.691 120.709 -5.018 RESID 162 (S): C 174.320 174.320 173.295 1.025 RESID 162 (S): CA 57.011 57.011 58.495 -1.484 RESID 162 (S): CB 63.948 63.948 62.770 1.178 RESID 162 (S): H 8.830 8.830 8.875 -0.045 RESID 163 (A): N 130.630 130.630 127.631 2.999 RESID 163 (A): CA 50.029 50.029 50.077 -0.048 RESID 163 (A): CB 25.500 25.500 22.058 3.442 RESID 163 (A): H 9.585 9.585 9.162 0.423 RESID 164 (R): N 117.526 117.526 121.680 -4.154 RESID 164 (R): C 176.719 176.719 176.643 0.076 RESID 164 (R): CA 52.975 52.975 54.343 -1.369 RESID 164 (R): CB 34.260 34.260 30.790 3.470 RESID 164 (R): H 9.097 9.097 9.106 -0.009 RESID 165 (N): N 123.935 123.935 122.556 1.379 RESID 165 (N): C 178.484 178.484 175.887 2.597 RESID 165 (N): CA 50.332 50.332 54.412 -4.080 RESID 165 (N): CB 39.487 39.487 39.727 -0.240 RESID 165 (N): H 8.756 8.756 8.922 -0.166 RESID 166 (K): N 118.464 118.464 120.049 -1.585 RESID 166 (K): C 176.967 176.967 177.624 -0.657 RESID 166 (K): CA 58.430 58.430 58.508 -0.078 RESID 166 (K): CB 30.918 30.918 32.434 -1.516 RESID 166 (K): H 8.915 8.915 9.025 -0.110 RESID 167 (D): N 118.138 118.138 116.922 1.216 RESID 167 (D): C 176.464 176.464 176.523 -0.059 RESID 167 (D): CA 54.212 54.212 55.978 -1.766 RESID 167 (D): CB 41.178 41.178 41.464 -0.285 RESID 167 (D): H 7.508 7.508 8.409 -0.901 RESID 168 (G): N 107.901 107.901 103.912 3.989 RESID 168 (G): C 173.613 173.613 173.410 0.203 RESID 168 (G): CA 44.783 44.783 44.778 0.006 RESID 168 (G): H 8.173 8.173 8.216 -0.043 RESID 169 (R): N 124.324 124.324 122.094 2.230 RESID 169 (R): CA 56.106 56.106 56.273 -0.167 RESID 169 (R): CB 29.648 29.648 31.076 -1.428 RESID 169 (R): H 7.998 7.998 7.896 0.102 RESID 170 (V): C 177.590 177.590 175.551 2.039 RESID 171 (G): N 112.582 112.582 113.326 -0.744 RESID 171 (G): C 170.991 170.991 172.784 -1.793 RESID 171 (G): CA 45.361 45.361 44.866 0.495 RESID 171 (G): H 9.013 9.013 8.745 0.268 RESID 172 (M): N 117.368 117.368 121.657 -4.289 RESID 172 (M): C 177.921 177.921 176.544 1.377 RESID 172 (M): CA 53.536 53.536 57.029 -3.493 RESID 172 (M): CB 30.838 30.838 33.705 -2.866 RESID 172 (M): H 8.885 8.885 9.295 -0.410 RESID 173 (I): N 113.130 113.130 117.576 -4.446 RESID 173 (I): CA 56.284 56.284 58.087 -1.803 RESID 173 (I): CB 40.870 40.870 40.704 0.166 RESID 173 (I): H 9.704 9.704 9.363 0.341 RESID 174 (P): C 176.714 176.714 177.697 -0.983 RESID 174 (P): CA 66.290 66.290 61.551 4.739 RESID 174 (P): CB 28.993 28.993 30.382 -1.389 RESID 175 (V): N 128.066 128.066 124.939 3.127 RESID 175 (V): CA 59.356 59.356 67.118 -7.762 RESID 175 (V): H 7.327 7.327 8.035 -0.708 RESID 176 (P): C 176.351 176.351 176.923 -0.572 RESID 177 (Y): N 115.756 115.756 114.660 1.096 RESID 177 (Y): C 175.011 175.011 175.485 -0.474 RESID 177 (Y): CA 56.756 56.756 56.601 0.155 RESID 177 (Y): CB 37.507 37.507 38.752 -1.245 RESID 177 (Y): H 7.784 7.784 7.508 0.276 RESID 178 (V): N 111.428 111.428 114.249 -2.821 RESID 178 (V): C 173.417 173.417 175.667 -2.250 RESID 178 (V): CA 58.307 58.307 59.610 -1.303 RESID 178 (V): CB 34.602 34.602 33.916 0.686 RESID 178 (V): H 7.801 7.801 7.426 0.375 RESID 179 (E): N 118.581 118.581 120.364 -1.783 RESID 179 (E): C 175.225 175.225 174.971 0.254 RESID 179 (E): CA 53.114 53.114 56.022 -2.908 RESID 179 (E): CB 32.712 32.712 30.703 2.009 RESID 179 (E): H 8.819 8.819 8.384 0.435 RESID 180 (K): N 124.167 124.167 120.932 3.235 RESID 180 (K): C 176.303 176.303 176.610 -0.307 RESID 180 (K): CA 57.318 57.318 56.932 0.386 RESID 180 (K): CB 31.675 31.675 32.456 -0.781 RESID 180 (K): H 8.775 8.775 7.947 0.828 RESID 181 (L): N 125.157 125.157 126.510 -1.353 RESID 181 (L): C 176.462 176.462 177.424 -0.962 RESID 181 (L): CA 54.470 54.470 56.081 -1.611 RESID 181 (L): CB 41.625 41.625 42.979 -1.354 RESID 181 (L): H 8.084 8.084 8.536 -0.452 RESID 182 (V): N 123.167 123.167 119.873 3.294 RESID 182 (V): C 175.983 175.983 174.429 1.554 RESID 182 (V): CA 61.613 61.613 61.983 -0.370 RESID 182 (V): CB 32.085 32.085 32.071 0.014 RESID 182 (V): H 8.345 8.345 8.138 0.207 RESID 183 (R): N 125.775 125.775 126.211 -0.436 RESID 183 (R): CA 57.801 57.801 55.617 2.184 RESID 183 (R): CB 30.091 30.091 33.067 -2.976 RESID 183 (R): H 8.530 8.530 8.305 0.225 RESID 184 (S): C 173.239 173.239 174.666 -1.427 RESID 185 (S): N 116.511 116.511 120.697 -4.186 RESID 185 (S): CA 58.428 58.428 56.150 2.278 RESID 185 (S): CB 69.737 69.737 62.436 7.301 RESID 185 (S): H 7.944 7.944 8.339 -0.395 RESID 190 (H): C 176.953 176.953 174.850 2.103 RESID 190 (H): CA 54.229 54.229 55.859 -1.630 RESID 190 (H): CB 35.112 35.112 29.610 5.502 RESID 191 (G): N 109.491 109.491 115.868 -6.377 RESID 191 (G): C 172.295 172.295 173.539 -1.244 RESID 191 (G): CA 45.227 45.227 44.681 0.546 RESID 191 (G): H 8.719 8.719 8.289 0.430 RESID 192 (N): N 118.700 118.700 120.702 -2.002 RESID 192 (N): HA 4.312 4.312 4.829 -0.517 RESID 192 (N): C 176.369 176.369 174.707 1.662 RESID 192 (N): CA 57.787 57.787 52.687 5.100 RESID 192 (N): H 7.508 7.508 8.545 -1.037 RESID 193 (R): N 120.743 120.743 126.050 -5.307 RESID 193 (R): H 9.032 9.032 8.575 0.457 RESID 197 (S): HA 4.388 4.388 4.638 -0.250 RESID 197 (S): C 174.133 174.133 173.942 0.191 RESID 197 (S): CA 58.128 58.128 58.476 -0.348 RESID 197 (S): CB 62.966 62.966 63.222 -0.256 RESID 198 (Y): N 121.435 121.435 125.996 -4.561 RESID 198 (Y): HA 4.543 4.543 4.506 0.037 RESID 198 (Y): C 176.230 176.230 176.284 -0.054 RESID 198 (Y): CA 57.536 57.536 58.039 -0.503 RESID 198 (Y): CB 38.279 38.279 38.780 -0.501 RESID 198 (Y): H 8.071 8.071 8.552 -0.481 RESID 199 (G): N 110.039 110.039 111.939 -1.900 RESID 199 (G): C 173.475 173.475 174.361 -0.886 RESID 199 (G): CA 44.805 44.805 44.225 0.580 RESID 199 (G): H 8.162 8.162 8.574 -0.412 RESID 200 (I): N 121.530 121.530 122.323 -0.793 RESID 200 (I): CA 58.102 58.102 59.296 -1.194 RESID 200 (I): CB 37.760 37.760 36.663 1.097 RESID 200 (I): H 7.851 7.851 8.305 -0.454 RESID 201 (P): C 176.485 176.485 176.312 0.173 RESID 201 (P): CA 53.893 53.893 62.597 -8.704 RESID 201 (P): CB 29.042 29.042 32.281 -3.239 RESID 202 (E): N 122.468 122.468 122.154 0.314 RESID 202 (E): CA 62.490 62.490 54.106 8.384 RESID 202 (E): CB 31.170 31.170 29.097 2.073 RESID 202 (E): H 8.328 8.328 8.414 -0.086 RESID 203 (P): CA 62.803 62.803 62.666 0.137 RESID 203 (P): CB 31.220 31.220 31.611 -0.391 RESID 204 (A): N 123.251 123.251 127.003 -3.752 RESID 204 (A): HA 4.180 4.180 4.272 -0.092 RESID 204 (A): CA 52.124 52.124 51.852 0.272 RESID 204 (A): CB 18.892 18.892 19.828 -0.936 RESID 204 (A): H 8.308 8.308 8.389 -0.081 RESID 205 (H): N 117.874 117.874 119.759 -1.885 RESID 205 (H): C 173.282 173.282 174.066 -0.784 RESID 205 (H): H 8.045 8.045 8.526 -0.481 RESID 206 (A): N 125.519 125.519 122.811 2.708 RESID 206 (A): HA 4.204 4.204 4.416 -0.212 RESID 206 (A): CA 40.196 40.196 51.525 -11.329 RESID 206 (A): CB 19.407 19.407 18.810 0.597 RESID 206 (A): H 8.061 8.061 7.709 0.352 RESID 207 (Y): N 120.381 120.381 122.343 -1.962 RESID 207 (Y): HA 4.570 4.570 4.577 -0.007 RESID 207 (Y): CA 52.572 52.572 56.994 -4.422 RESID 207 (Y): CB 41.333 41.333 40.671 0.662 RESID 207 (Y): H 8.199 8.199 8.476 -0.277 RESID 208 (A): HA 4.281 4.281 4.428 -0.147 RESID 208 (A): C 177.736 177.736 179.096 -1.360 RESID 208 (A): CA 52.084 52.084 54.136 -2.051 RESID 208 (A): CB 18.999 18.999 19.075 -0.076 RESID 209 (Q): N 119.295 119.295 117.846 1.449 RESID 209 (Q): CA 61.474 61.474 59.711 1.763 RESID 209 (Q): CB 32.039 32.039 26.274 5.765 RESID 209 (Q): H 8.125 8.125 8.695 -0.570 RESID 210 (P): HA 4.395 4.395 4.292 0.103 RESID 210 (P): CA 62.584 62.584 64.877 -2.293 RESID 211 (Q): HA 4.377 4.377 4.428 -0.051 RESID 211 (Q): CA 55.859 55.859 57.048 -1.189 RESID 211 (Q): CB 29.577 29.577 29.049 0.528 RESID 212 (T): C 176.551 176.551 174.586 1.965 RESID 212 (T): CB 69.890 69.890 69.708 0.182 RESID 213 (T): N 108.487 108.487 120.069 -11.582 RESID 213 (T): CA 61.236 61.236 61.547 -0.311 RESID 213 (T): CB 69.091 69.091 70.102 -1.011 RESID 213 (T): H 8.243 8.243 7.458 0.785 RESID 214 (T): N 119.445 119.445 119.257 0.188 RESID 214 (T): CA 59.425 59.425 58.722 0.703 RESID 214 (T): CB 69.251 69.251 68.827 0.424 RESID 214 (T): H 8.188 8.188 8.273 -0.085 RESID 215 (P): HA 4.361 4.361 4.579 -0.218 RESID 215 (P): C 175.422 175.422 176.113 -0.691 RESID 215 (P): CA 63.320 63.320 62.480 0.840 RESID 215 (P): CB 31.918 31.918 32.552 -0.634 RESID 216 (L): N 121.602 121.602 125.728 -4.126 RESID 216 (L): CA 52.203 52.203 52.316 -0.112 RESID 216 (L): CB 42.451 42.451 40.905 1.546 RESID 216 (L): H 7.891 7.891 8.497 -0.606 RESID 217 (P): HA 4.398 4.398 4.418 -0.020 RESID 217 (P): C 176.577 176.577 176.331 0.246 RESID 217 (P): CA 62.984 62.984 63.697 -0.713 RESID 217 (P): CB 32.056 32.056 32.203 -0.147 RESID 218 (A): N 124.087 124.087 121.008 3.079 RESID 218 (A): HA 4.309 4.309 4.497 -0.188 RESID 218 (A): C 177.844 177.844 176.987 0.857 RESID 218 (A): CA 52.379 52.379 51.864 0.515 RESID 218 (A): CB 19.133 19.133 19.220 -0.087 RESID 218 (A): H 8.261 8.261 7.905 0.356 RESID 219 (V): N 118.942 118.942 117.551 1.391 RESID 219 (V): HA 4.142 4.142 4.266 -0.124 RESID 219 (V): CA 62.102 62.102 62.341 -0.239 RESID 219 (V): CB 32.923 32.923 32.327 0.596 RESID 219 (V): H 8.049 8.049 8.374 -0.325 RESID 220 (S): N 119.207 119.207 117.558 1.649 RESID 220 (S): HA 4.436 4.436 4.505 -0.069 RESID 220 (S): CA 57.813 57.813 57.906 -0.093 RESID 220 (S): CB 63.375 63.375 64.288 -0.913 RESID 220 (S): H 8.275 8.275 7.699 0.576 RESID 221 (G): N 110.973 110.973 110.034 0.939 RESID 221 (G): C 173.962 173.962 174.052 -0.090 RESID 221 (G): CA 45.286 45.286 44.994 0.292 RESID 221 (G): H 8.374 8.374 8.462 -0.088 RESID 222 (S): N 115.516 115.516 118.067 -2.551 RESID 222 (S): HA 4.763 4.763 4.933 -0.170 RESID 222 (S): CA 56.407 56.407 55.292 1.115 RESID 222 (S): CB 63.993 63.993 64.316 -0.323 RESID 222 (S): H 8.155 8.155 8.163 -0.008 RESID 223 (P): HA 4.417 4.417 4.458 -0.041 RESID 223 (P): CA 63.805 63.805 62.988 0.817 RESID 223 (P): CB 32.090 32.090 32.107 -0.017 RESID 224 (G): N 109.149 109.149 110.034 -0.885 RESID 224 (G): C 173.813 173.813 174.365 -0.552 RESID 224 (G): CA 44.512 44.512 44.833 -0.321 RESID 224 (G): H 8.376 8.376 8.441 -0.065 RESID 225 (A): N 123.599 123.599 127.728 -4.129 RESID 225 (A): C 177.341 177.341 177.483 -0.142 RESID 225 (A): CA 51.878 51.878 51.212 0.666 RESID 225 (A): CB 19.169 19.169 18.174 0.996 RESID 225 (A): H 7.959 7.959 8.563 -0.604 RESID 226 (A): N 123.218 123.218 127.584 -4.366 RESID 226 (A): HA 4.350 4.350 3.982 0.368 RESID 226 (A): C 177.520 177.520 176.208 1.312 RESID 226 (A): CA 52.535 52.535 54.161 -1.626 RESID 226 (A): CB 19.171 19.171 17.882 1.289 RESID 226 (A): H 8.169 8.169 8.369 -0.200 RESID 227 (I): N 120.086 120.086 122.540 -2.454 RESID 227 (I): HA 4.201 4.201 4.318 -0.117 RESID 227 (I): C 174.814 174.814 175.510 -0.696 RESID 227 (I): CA 60.929 60.929 59.919 1.010 RESID 227 (I): CB 38.872 38.872 38.080 0.792 RESID 227 (I): H 8.037 8.037 8.193 -0.156 RESID 228 (T): N 117.224 117.224 125.663 -8.439 RESID 228 (T): HA 4.203 4.203 4.533 -0.330 RESID 228 (T): CA 57.108 57.108 61.176 -4.068 RESID 228 (T): CB 69.945 69.945 68.738 1.207 RESID 228 (T): H 7.775 7.775 8.348 -0.573 RESID 229 (P): HA 4.750 4.750 4.528 0.222 RESID 229 (P): CA 62.480 62.480 62.243 0.237 RESID 229 (P): CB 33.995 33.995 32.357 1.638 RESID 230 (L): N 123.629 123.629 114.702 8.927 RESID 230 (L): CA 53.076 53.076 54.111 -1.036 RESID 230 (L): CB 40.608 40.608 40.546 0.062 RESID 230 (L): H 8.453 8.453 8.557 -0.104 RESID 231 (P): HA 4.412 4.412 4.432 -0.020 RESID 231 (P): C 176.571 176.571 177.050 -0.479 RESID 231 (P): CA 63.225 63.225 64.264 -1.039 RESID 231 (P): CB 31.191 31.191 32.072 -0.880 RESID 232 (S): N 115.169 115.169 109.563 5.606 RESID 232 (S): HA 4.450 4.450 4.560 -0.110 RESID 232 (S): CA 58.604 58.604 58.210 0.394 RESID 232 (S): CB 63.962 63.962 64.400 -0.438 RESID 232 (S): H 8.280 8.280 7.941 0.339 RESID 233 (T): N 115.155 115.155 114.731 0.424 RESID 233 (T): HA 4.351 4.351 4.468 -0.117 RESID 233 (T): C 177.237 177.237 173.825 3.412 RESID 233 (T): CA 61.939 61.939 60.473 1.466 RESID 233 (T): CB 68.986 68.986 69.787 -0.801 RESID 233 (T): H 8.096 8.096 7.534 0.562 RESID 234 (Q): N 122.040 122.040 126.360 -4.320 RESID 234 (Q): HA 4.681 4.681 4.444 0.237 RESID 234 (Q): C 176.177 176.177 174.989 1.188 RESID 234 (Q): CA 55.861 55.861 54.702 1.159 RESID 234 (Q): CB 28.583 28.583 27.956 0.627 RESID 234 (Q): H 8.256 8.256 8.640 -0.384 RESID 235 (N): N 119.506 119.506 124.540 -5.034 RESID 235 (N): HA 4.775 4.775 4.873 -0.098 RESID 235 (N): C 174.974 174.974 174.274 0.700 RESID 235 (N): CA 53.191 53.191 53.176 0.015 RESID 235 (N): CB 38.511 38.511 38.906 -0.395 RESID 235 (N): H 8.346 8.346 8.259 0.087 RESID 236 (G): N 109.378 109.378 111.694 -2.316 RESID 236 (G): CA 44.023 44.023 44.813 -0.790 RESID 236 (G): H 7.939 7.939 7.678 0.261 RESID 237 (P): HA 4.336 4.336 4.334 0.002 RESID 237 (P): C 175.942 175.942 176.264 -0.322 RESID 237 (P): CA 62.797 62.797 62.210 0.587 RESID 237 (P): CB 27.421 27.421 32.510 -5.089 RESID 238 (V): N 120.535 120.535 120.111 0.424 RESID 238 (V): HA 4.195 4.195 4.065 0.130 RESID 238 (V): C 173.775 173.775 174.578 -0.803 RESID 238 (V): CA 61.173 61.173 62.255 -1.082 RESID 238 (V): CB 38.328 38.328 30.966 7.362 RESID 238 (V): H 7.986 7.986 7.926 0.060 RESID 239 (F): N 123.522 123.522 127.708 -4.186 RESID 239 (F): HA 5.539 5.539 4.991 0.548 RESID 239 (F): C 174.207 174.207 174.575 -0.368 RESID 239 (F): CA 56.993 56.993 56.533 0.460 RESID 239 (F): CB 41.743 41.743 40.137 1.606 RESID 239 (F): H 8.927 8.927 8.505 0.422 RESID 240 (A): N 120.871 120.871 127.633 -6.762 RESID 240 (A): HA 5.352 5.352 5.491 -0.139 RESID 240 (A): C 174.639 174.639 175.695 -1.056 RESID 240 (A): CA 49.736 49.736 50.358 -0.622 RESID 240 (A): CB 23.480 23.480 22.168 1.312 RESID 240 (A): H 9.398 9.398 8.835 0.563 RESID 241 (K): N 121.227 121.227 125.220 -3.993 RESID 241 (K): HA 5.373 5.373 5.010 0.363 RESID 241 (K): C 176.772 176.772 175.905 0.867 RESID 241 (K): CA 53.128 53.128 54.714 -1.586 RESID 241 (K): CB 34.850 34.850 34.561 0.289 RESID 241 (K): H 8.947 8.947 8.390 0.557 RESID 242 (A): N 126.833 126.833 130.796 -3.963 RESID 242 (A): HA 4.764 4.764 4.587 0.177 RESID 242 (A): C 178.506 178.506 177.866 0.640 RESID 242 (A): CA 52.788 52.788 51.557 1.231 RESID 242 (A): CB 19.084 19.084 18.437 0.647 RESID 242 (A): H 9.373 9.373 8.830 0.543 RESID 243 (I): N 118.731 118.731 119.295 -0.564 RESID 243 (I): HA 4.454 4.454 4.069 0.385 RESID 243 (I): C 174.773 174.773 176.156 -1.383 RESID 243 (I): CA 60.613 60.613 62.322 -1.709 RESID 243 (I): CB 39.232 39.232 38.256 0.976 RESID 243 (I): H 8.933 8.933 8.088 0.845 RESID 244 (Q): N 121.616 121.616 119.998 1.618 RESID 244 (Q): HA 4.283 4.283 4.502 -0.219 RESID 244 (Q): C 172.815 172.815 174.921 -2.106 RESID 244 (Q): CA 54.750 54.750 54.277 0.473 RESID 244 (Q): CB 31.469 31.469 32.275 -0.806 RESID 244 (Q): H 7.438 7.438 7.640 -0.202 RESID 245 (K): N 124.215 124.215 121.778 2.437 RESID 245 (K): HA 3.962 3.962 4.321 -0.359 RESID 245 (K): C 175.679 175.679 175.790 -0.111 RESID 245 (K): CA 56.413 56.413 56.722 -0.309 RESID 245 (K): CB 32.847 32.847 33.288 -0.441 RESID 245 (K): H 8.318 8.318 8.585 -0.267 RESID 246 (R): N 127.327 127.327 121.388 5.939 RESID 246 (R): HA 4.221 4.221 4.654 -0.433 RESID 246 (R): CA 56.279 56.279 55.517 0.762 RESID 246 (R): CB 32.987 32.987 31.868 1.119 RESID 246 (R): H 9.248 9.248 8.832 0.416 RESID 249 (C): HA 4.260 4.260 4.142 0.118 RESID 249 (C): CA 55.886 55.886 57.370 -1.484 RESID 249 (C): CB 34.146 34.146 29.201 4.945 RESID 250 (A): HA 3.926 3.926 4.072 -0.146 RESID 250 (A): CA 54.344 54.344 54.566 -0.222 RESID 250 (A): CB 18.342 18.342 18.799 -0.457 RESID 251 (Y): N 110.618 110.618 111.341 -0.723 RESID 251 (Y): HA 4.489 4.489 4.785 -0.296 RESID 251 (Y): C 175.286 175.286 175.063 0.223 RESID 251 (Y): CA 56.137 56.137 55.277 0.860 RESID 251 (Y): CB 37.203 37.203 37.850 -0.647 RESID 251 (Y): H 7.037 7.037 7.079 -0.042 RESID 252 (D): N 121.835 121.835 120.509 1.326 RESID 252 (D): HA 4.763 4.763 4.920 -0.157 RESID 252 (D): CA 52.351 52.351 54.102 -1.751 RESID 252 (D): CB 39.995 39.995 41.818 -1.823 RESID 252 (D): H 7.339 7.339 7.811 -0.472 RESID 253 (K): N 123.177 123.177 119.690 3.487 RESID 253 (K): HA 4.270 4.270 4.207 0.063 RESID 253 (K): C 177.724 177.724 177.065 0.659 RESID 253 (K): CA 57.036 57.036 58.545 -1.509 RESID 253 (K): H 8.396 8.396 8.455 -0.059 RESID 254 (T): N 108.317 108.317 108.056 0.261 RESID 254 (T): HA 4.517 4.517 4.351 0.166 RESID 254 (T): C 174.012 174.012 173.954 0.058 RESID 254 (T): CA 61.036 61.036 60.777 0.259 RESID 254 (T): CB 69.307 69.307 68.134 1.173 RESID 254 (T): H 8.217 8.217 7.714 0.503 RESID 255 (A): N 124.762 124.762 123.991 0.771 RESID 255 (A): HA 4.524 4.524 5.025 -0.501 RESID 255 (A): C 176.630 176.630 176.368 0.262 RESID 255 (A): CA 51.352 51.352 50.498 0.854 RESID 255 (A): CB 20.135 20.135 20.288 -0.153 RESID 255 (A): H 7.096 7.096 7.487 -0.391 RESID 256 (L): N 124.379 124.379 122.481 1.898 RESID 256 (L): HA 4.328 4.328 4.524 -0.196 RESID 256 (L): C 176.007 176.007 175.772 0.235 RESID 256 (L): CA 53.502 53.502 53.737 -0.235 RESID 256 (L): CB 44.665 44.665 43.977 0.688 RESID 256 (L): H 8.889 8.889 8.488 0.401 RESID 257 (A): N 129.619 129.619 129.153 0.466 RESID 257 (A): HA 4.445 4.445 4.581 -0.136 RESID 257 (A): C 176.813 176.813 176.778 0.035 RESID 257 (A): CA 51.179 51.179 52.035 -0.856 RESID 257 (A): CB 18.973 18.973 18.414 0.559 RESID 257 (A): H 8.529 8.529 8.427 0.102 RESID 258 (L): N 119.300 119.300 125.920 -6.620 RESID 258 (L): HA 4.782 4.782 4.690 0.092 RESID 258 (L): CA 53.259 53.259 53.492 -0.233 RESID 258 (L): CB 45.972 45.972 45.018 0.954 RESID 258 (L): H 8.505 8.505 8.560 -0.055 RESID 259 (E): N 123.919 123.919 121.138 2.781 RESID 259 (E): HA 4.516 4.516 4.605 -0.089 RESID 259 (E): C 175.795 175.795 174.871 0.924 RESID 259 (E): CA 52.896 52.896 54.375 -1.479 RESID 259 (E): H 8.943 8.943 8.401 0.542 RESID 260 (V): N 122.122 122.122 122.326 -0.204 RESID 260 (V): HA 2.923 2.923 4.389 -1.466 RESID 260 (V): C 177.964 177.964 177.350 0.614 RESID 260 (V): CA 65.417 65.417 63.851 1.566 RESID 260 (V): CB 30.668 30.668 29.875 0.793 RESID 260 (V): H 8.956 8.956 8.575 0.381 RESID 261 (G): N 116.009 116.009 117.137 -1.128 RESID 261 (G): C 176.288 176.288 173.917 2.371 RESID 261 (G): CA 44.210 44.210 44.949 -0.739 RESID 261 (G): H 8.799 8.799 9.113 -0.314 RESID 262 (D): N 121.945 121.945 121.816 0.129 RESID 262 (D): HA 4.423 4.423 4.798 -0.375 RESID 262 (D): C 175.381 175.381 175.292 0.089 RESID 262 (D): CA 55.243 55.243 53.435 1.808 RESID 262 (D): CB 41.819 41.819 42.126 -0.307 RESID 262 (D): H 8.180 8.180 7.974 0.206 RESID 263 (I): N 121.452 121.452 124.618 -3.166 RESID 263 (I): HA 4.707 4.707 4.322 0.385 RESID 263 (I): C 174.996 174.996 176.151 -1.155 RESID 263 (I): CA 59.289 59.289 59.862 -0.573 RESID 263 (I): CB 36.987 36.987 37.346 -0.359 RESID 263 (I): H 8.460 8.460 8.477 -0.017 RESID 264 (V): N 128.756 128.756 129.765 -1.009 RESID 264 (V): HA 4.309 4.309 3.951 0.357 RESID 264 (V): C 175.486 175.486 174.856 0.630 RESID 264 (V): CA 59.091 59.091 61.917 -2.826 RESID 264 (V): CB 34.541 34.541 31.049 3.491 RESID 264 (V): H 9.479 9.479 9.234 0.245 RESID 265 (K): N 128.101 128.101 130.249 -2.148 RESID 265 (K): HA 4.342 4.342 4.032 0.310 RESID 265 (K): C 175.531 175.531 174.856 0.675 RESID 265 (K): CA 55.620 55.620 55.815 -0.195 RESID 265 (K): CB 33.149 33.149 32.039 1.109 RESID 265 (K): H 8.715 8.715 8.329 0.386 RESID 266 (V): N 129.537 129.537 127.308 2.229 RESID 266 (V): HA 4.333 4.333 4.427 -0.094 RESID 266 (V): C 176.166 176.166 174.710 1.456 RESID 266 (V): CA 63.339 63.339 60.632 2.707 RESID 266 (V): CB 30.712 30.712 34.538 -3.826 RESID 266 (V): H 9.073 9.073 7.806 1.268 RESID 267 (T): N 120.020 120.020 121.315 -1.295 RESID 267 (T): HA 4.189 4.189 4.364 -0.175 RESID 267 (T): C 176.054 176.054 174.870 1.184 RESID 267 (T): CA 62.204 62.204 63.073 -0.869 RESID 267 (T): CB 68.200 68.200 69.750 -1.550 RESID 267 (T): H 9.130 9.130 8.205 0.925 RESID 268 (R): N 120.839 120.839 122.508 -1.669 RESID 268 (R): HA 4.236 4.236 4.640 -0.404 RESID 268 (R): CA 56.321 56.321 54.636 1.685 RESID 268 (R): CB 33.049 33.049 31.552 1.497 RESID 268 (R): H 7.631 7.631 7.442 0.189 RESID 269 (M): N 125.443 125.443 122.759 2.684 RESID 269 (M): C 174.392 174.392 175.001 -0.609 RESID 269 (M): H 8.532 8.532 8.441 0.091 RESID 270 (N): N 119.125 119.125 122.702 -3.577 RESID 270 (N): HA 4.546 4.546 4.797 -0.251 RESID 270 (N): C 172.133 172.133 176.813 -4.680 RESID 270 (N): CA 53.639 53.639 53.038 0.601 RESID 270 (N): CB 39.845 39.845 39.384 0.461 RESID 270 (N): H 6.631 6.631 8.449 -1.818 RESID 271 (I): N 122.532 122.532 122.891 -0.359 RESID 271 (I): HA 4.417 4.417 3.957 0.460 RESID 271 (I): CA 63.348 63.348 62.653 0.695 RESID 271 (I): CB 38.198 38.198 38.132 0.066 RESID 271 (I): H 8.565 8.565 8.569 -0.004 RESID 272 (N): HA 4.527 4.527 4.632 -0.105 RESID 272 (N): C 176.259 176.259 176.294 -0.035 RESID 272 (N): CA 53.225 53.225 53.535 -0.310 RESID 272 (N): CB 37.565 37.565 38.775 -1.210 RESID 273 (G): N 107.043 107.043 107.543 -0.500 RESID 273 (G): C 173.216 173.216 173.217 -0.001 RESID 273 (G): CA 45.299 45.299 44.880 0.419 RESID 273 (G): H 8.086 8.086 8.123 -0.037 RESID 274 (Q): N 120.624 120.624 121.860 -1.236 RESID 274 (Q): HA 4.551 4.551 4.269 0.282 RESID 274 (Q): C 175.039 175.039 175.567 -0.528 RESID 274 (Q): CA 54.556 54.556 55.764 -1.208 RESID 274 (Q): CB 33.698 33.698 28.888 4.810 RESID 274 (Q): H 8.045 8.045 7.999 0.046 RESID 275 (W): N 125.596 125.596 125.286 0.310 RESID 275 (W): HA 4.588 4.588 4.573 0.015 RESID 275 (W): C 172.832 172.832 175.538 -2.706 RESID 275 (W): CA 55.296 55.296 54.155 1.141 RESID 275 (W): CB 31.393 31.393 30.287 1.107 RESID 275 (W): H 8.484 8.484 8.262 0.222 RESID 276 (E): N 119.012 119.012 121.642 -2.630 RESID 276 (E): HA 5.190 5.190 5.359 -0.169 RESID 276 (E): C 176.553 176.553 175.820 0.733 RESID 276 (E): CA 54.288 54.288 55.040 -0.752 RESID 276 (E): CB 32.851 32.851 31.947 0.904 RESID 276 (E): H 8.643 8.643 8.293 0.350 RESID 277 (G): N 111.364 111.364 112.735 -1.371 RESID 277 (G): C 170.707 170.707 172.117 -1.410 RESID 277 (G): CA 46.723 46.723 43.944 2.779 RESID 277 (G): H 9.072 9.072 8.426 0.646 RESID 278 (E): N 117.733 117.733 122.755 -5.022 RESID 278 (E): HA 5.748 5.748 4.992 0.756 RESID 278 (E): C 176.051 176.051 175.338 0.713 RESID 278 (E): CA 53.620 53.620 54.941 -1.321 RESID 278 (E): CB 33.742 33.742 32.154 1.589 RESID 278 (E): H 8.810 8.810 8.250 0.560 RESID 279 (V): N 123.834 123.834 126.850 -3.016 RESID 279 (V): HA 4.404 4.404 4.454 -0.050 RESID 279 (V): C 175.289 175.289 175.863 -0.574 RESID 279 (V): CA 61.166 61.166 60.012 1.154 RESID 279 (V): CB 34.123 34.123 33.253 0.870 RESID 279 (V): H 8.887 8.887 9.066 -0.179 RESID 280 (N): N 126.025 126.025 126.228 -0.203 RESID 280 (N): HA 4.435 4.435 4.305 0.130 RESID 280 (N): C 175.205 175.205 175.356 -0.151 RESID 280 (N): CA 45.615 45.615 53.703 -8.088 RESID 280 (N): CB 37.386 37.386 37.301 0.085 RESID 280 (N): H 9.322 9.322 9.164 0.158 RESID 281 (G): N 104.588 104.588 103.712 0.876 RESID 281 (G): C 173.944 173.944 173.897 0.047 RESID 281 (G): CA 45.224 45.224 44.767 0.457 RESID 281 (G): H 8.768 8.768 8.180 0.588 RESID 282 (R): N 122.567 122.567 123.297 -0.730 RESID 282 (R): HA 4.559 4.559 4.577 -0.018 RESID 282 (R): C 174.350 174.350 174.472 -0.122 RESID 282 (R): CA 54.933 54.933 55.018 -0.085 RESID 282 (R): CB 31.765 31.765 31.558 0.206 RESID 282 (R): H 8.149 8.149 8.180 -0.031 RESID 283 (K): N 121.565 121.565 125.020 -3.455 RESID 283 (K): HA 5.584 5.584 5.462 0.122 RESID 283 (K): CA 54.143 54.143 55.026 -0.883 RESID 283 (K): CB 36.040 36.040 35.217 0.823 RESID 283 (K): H 8.424 8.424 8.590 -0.166 RESID 284 (G): C 173.006 173.006 172.324 0.682 RESID 284 (G): CA 45.886 45.886 44.931 0.955 RESID 285 (L): N 119.673 119.673 121.440 -1.767 RESID 285 (L): HA 5.718 5.718 5.470 0.248 RESID 285 (L): C 178.657 178.657 176.484 2.173 RESID 285 (L): CA 53.656 53.656 54.048 -0.392 RESID 285 (L): CB 44.813 44.813 42.751 2.062 RESID 285 (L): H 8.734 8.734 8.779 -0.045 RESID 286 (F): N 118.785 118.785 122.095 -3.310 RESID 286 (F): HA 4.521 4.521 5.085 -0.564 RESID 286 (F): CA 57.592 57.592 54.137 3.455 RESID 286 (F): CB 40.669 40.669 39.593 1.077 RESID 286 (F): H 9.120 9.120 8.974 0.146 RESID 287 (P): HA 4.385 4.385 4.607 -0.222 RESID 287 (P): CA 62.814 62.814 61.910 0.904 RESID 287 (P): CB 32.133 32.133 31.863 0.270 RESID 288 (F): C 174.837 174.837 175.692 -0.855 RESID 288 (F): CA 59.020 59.020 59.213 -0.193 RESID 288 (F): CB 34.987 34.987 37.349 -2.362 RESID 289 (T): N 107.865 107.865 110.674 -2.809 RESID 289 (T): HA 3.589 3.589 3.912 -0.323 RESID 289 (T): C 176.125 176.125 174.749 1.376 RESID 289 (T): CA 62.243 62.243 63.999 -1.756 RESID 289 (T): CB 69.365 69.365 68.326 1.039 RESID 289 (T): H 6.453 6.453 7.539 -1.086 RESID 290 (H): N 119.462 119.462 119.346 0.116 RESID 290 (H): HA 4.196 4.196 4.713 -0.517 RESID 290 (H): C 175.165 175.165 174.169 0.996 RESID 290 (H): CA 57.635 57.635 56.857 0.778 RESID 290 (H): CB 29.840 29.840 31.745 -1.905 RESID 290 (H): H 7.835 7.835 7.749 0.086 RESID 291 (V): N 110.050 110.050 113.658 -3.608 RESID 291 (V): HA 5.445 5.445 4.875 0.570 RESID 291 (V): C 173.386 173.386 174.997 -1.611 RESID 291 (V): CA 57.794 57.794 59.052 -1.258 RESID 291 (V): CB 35.784 35.784 33.575 2.209 RESID 291 (V): H 7.562 7.562 7.473 0.089 RESID 292 (K): N 119.445 119.445 121.821 -2.376 RESID 292 (K): HA 4.857 4.857 4.786 0.071 RESID 292 (K): C 176.512 176.512 175.767 0.745 RESID 292 (K): CA 54.647 54.647 53.946 0.702 RESID 292 (K): CB 35.665 35.665 35.509 0.156 RESID 292 (K): H 8.753 8.753 8.411 0.342 RESID 293 (I): N 128.707 128.707 125.142 3.565 RESID 293 (I): HA 4.509 4.509 4.298 0.211 RESID 293 (I): C 175.666 175.666 176.480 -0.814 RESID 293 (I): CA 62.563 62.563 61.281 1.282 RESID 293 (I): CB 38.076 38.076 36.835 1.241 RESID 293 (I): H 9.107 9.107 8.834 0.273 RESID 294 (F): N 126.638 126.638 127.019 -0.381 RESID 294 (F): HA 4.898 4.898 4.884 0.014 RESID 294 (F): C 175.838 175.838 172.966 2.872 RESID 294 (F): CA 56.335 56.335 55.950 0.385 RESID 294 (F): CB 41.196 41.196 41.306 -0.110 RESID 294 (F): H 8.716 8.716 8.649 0.067 RESID 295 (D): N 122.961 122.961 121.098 1.863 RESID 295 (D): HA 5.003 5.003 4.835 0.168 RESID 295 (D): CA 50.602 50.602 51.884 -1.282 RESID 295 (D): CB 40.754 40.754 41.405 -0.651 RESID 295 (D): H 8.418 8.418 8.453 -0.035 RESID 296 (P): HA 4.524 4.524 4.185 0.339 RESID 296 (P): C 176.807 176.807 176.817 -0.010 RESID 296 (P): CA 62.987 62.987 64.414 -1.427 RESID 296 (P): CB 32.033 32.033 31.881 0.152 RESID 297 (Q): N 120.729 120.729 114.436 6.293 RESID 297 (Q): HA 4.274 4.274 4.303 -0.029 RESID 297 (Q): CA 56.427 56.427 54.933 1.494 RESID 297 (Q): CB 28.819 28.819 29.669 -0.850 RESID 297 (Q): H 8.551 8.551 8.130 0.421 RESID 299 (P): C 176.936 176.936 176.378 0.558 RESID 299 (P): CA 63.406 63.406 62.681 0.725 RESID 299 (P): CB 31.421 31.421 30.963 0.458 RESID 300 (D): N 119.609 119.609 120.383 -0.774 RESID 300 (D): C 176.344 176.344 176.422 -0.078 RESID 300 (D): CA 54.178 54.178 56.600 -2.422 RESID 300 (D): CB 40.661 40.661 41.821 -1.160 RESID 300 (D): H 8.239 8.239 8.333 -0.094 RESID 301 (E): N 120.462 120.462 113.018 7.444 RESID 301 (E): CA 56.188 56.188 55.433 0.755 RESID 301 (E): CB 29.507 29.507 30.788 -1.281 RESID 301 (E): H 8.084 8.084 7.881 0.203 N HA C CA CB H RESID 3 (S): ----- 0.178 -0.915 -1.097 0.518 ----- RESID 4 (A): 0.208 -0.288 ----- 0.521 0.916 0.335 RESID 5 (R): -3.776 -0.043 -1.056 0.187 -0.931 0.024 RESID 6 (F): -4.117 -0.064 -3.260 1.712 0.685 -0.515 RESID 7 (D): -0.299 0.541 ----- -4.378 0.174 0.238 RESID 8 (S): ----- -0.223 -0.071 2.281 -0.076 ----- RESID 9 (S): -0.032 -0.239 1.187 0.484 0.672 0.666 RESID 10 (D): -0.245 0.070 -2.644 -1.853 -1.758 -1.061 RESID 11 (R): -1.330 -0.965 -0.562 -0.303 13.990 -0.614 RESID 12 (S): -1.092 0.526 -0.929 0.102 0.574 -0.556 RESID 13 (A): -3.103 -0.065 0.130 -0.550 0.195 -0.351 RESID 14 (W): -5.362 0.190 -0.139 -0.628 1.740 -0.570 RESID 15 (Y): -1.845 0.486 -0.019 -1.376 -2.009 0.327 RESID 16 (M): -0.158 0.026 ----- -0.174 8.618 0.415 RESID 17 (G): ----- ----- ----- 0.367 ----- ----- RESID 18 (P): ----- 0.207 0.813 0.295 -1.874 ----- RESID 19 (V): 1.781 -0.387 0.975 0.895 -0.697 0.210 RESID 20 (S): 13.543 0.265 ----- -1.140 2.971 0.814 RESID 21 (R): 1.180 -0.553 -0.472 -0.433 -0.021 0.404 RESID 22 (Q): -1.473 0.008 ----- 0.129 0.990 0.001 RESID 23 (E): 2.917 0.015 -0.052 0.033 2.247 0.320 RESID 24 (A): -0.218 -0.151 -0.681 -0.185 -0.280 0.089 RESID 25 (Q): -1.399 -0.066 -0.949 0.890 0.431 0.466 RESID 26 (T): 0.686 -0.179 0.636 0.955 0.082 0.599 RESID 27 (R): 1.282 -0.194 0.773 1.090 -0.435 0.316 RESID 28 (L): -1.127 -0.192 0.925 1.028 1.633 0.152 RESID 29 (Q): 0.225 -0.281 1.252 1.156 -0.864 0.171 RESID 30 (G): 1.017 ----- 1.031 -0.107 ----- 0.627 RESID 31 (Q): 0.243 -0.022 1.615 1.001 -1.173 0.091 RESID 32 (R): 3.443 0.068 -0.088 0.324 0.113 0.497 RESID 33 (H): -1.119 0.104 1.144 -1.299 -0.502 0.003 RESID 34 (G): -3.579 ----- 2.963 1.136 ----- 0.433 RESID 35 (M): 2.327 0.062 -0.749 -0.958 -1.208 0.587 RESID 36 (F): 5.711 0.210 -0.724 0.533 2.370 0.450 RESID 37 (L): -1.013 -0.325 -0.722 0.702 -1.024 0.417 RESID 38 (V): -1.782 0.689 -1.664 -0.080 0.703 0.445 RESID 39 (R): -3.535 0.522 1.251 -0.335 2.242 1.618 RESID 40 (D): 2.082 -0.076 0.529 -0.270 -0.925 -0.010 RESID 41 (S): -6.473 -0.123 ----- -0.627 -0.352 -0.573 RESID 42 (S): 7.644 -0.229 ----- 0.741 0.638 1.658 RESID 43 (T): ----- -0.133 ----- -0.261 -0.259 ----- RESID 44 (C): ----- 0.341 ----- -4.454 11.427 ----- RESID 45 (P): ----- -0.322 1.428 -0.303 0.722 ----- RESID 46 (G): 1.497 ----- 1.217 0.563 ----- 0.389 RESID 47 (D): -1.992 0.538 1.555 -0.768 -0.814 0.137 RESID 48 (Y): -1.372 0.066 -1.320 1.034 0.512 0.021 RESID 49 (V): -1.174 0.051 -0.387 0.172 2.024 1.079 RESID 50 (L): -1.557 0.159 -0.432 -0.672 2.231 0.235 RESID 51 (S): 2.638 0.226 -0.492 1.676 0.687 0.339 RESID 52 (V): -3.382 0.405 -0.118 -1.629 1.118 0.285 RESID 53 (S): -1.234 0.159 1.048 -0.570 -0.246 -0.431 RESID 54 (E): 3.728 -0.314 0.249 1.207 -1.032 0.724 RESID 55 (N): 5.493 0.221 -0.411 0.711 -0.058 0.287 RESID 56 (S): 1.721 0.241 0.083 0.507 -0.474 2.238 RESID 57 (R): 0.909 0.705 0.900 -0.779 0.401 -0.040 RESID 58 (V): -2.131 0.564 -0.328 -1.037 3.263 -0.181 RESID 59 (S): 1.768 0.298 -1.244 -2.176 2.861 1.054 RESID 60 (H): -4.752 0.286 0.737 -0.446 2.975 -0.065 RESID 61 (Y): 0.692 -0.005 ----- 0.439 1.414 0.291 RESID 62 (I): ----- -0.088 -0.902 -0.057 -1.046 ----- RESID 63 (I): 2.425 -0.019 1.347 -0.484 0.199 0.062 RESID 64 (N): -4.304 -0.475 0.183 0.762 1.597 0.634 RESID 65 (S): 2.672 0.227 -0.138 0.079 0.045 0.572 RESID 66 (L): -1.957 0.055 ----- 0.149 0.165 -0.284 RESID 68 (N): ----- -0.195 -0.576 0.078 -0.776 ----- RESID 69 (R): -1.762 0.075 ----- 0.295 -0.248 0.274 RESID 70 (R): 1.078 -0.396 0.607 1.834 -1.557 -0.568 RESID 71 (F): -2.055 0.102 -0.751 0.727 2.139 0.284 RESID 72 (K): -3.193 0.685 -1.453 -0.614 3.612 0.032 RESID 73 (I): -5.289 0.185 0.282 -1.051 3.408 0.534 RESID 74 (G): 1.492 ----- -0.664 2.214 ----- 0.928 RESID 75 (D): 6.482 0.474 0.619 -2.832 1.042 -0.196 RESID 76 (Q): -1.106 ----- -0.690 -0.929 1.434 0.199 RESID 77 (E): -3.232 ----- 0.251 -0.414 1.925 -0.614 RESID 78 (F): -3.992 -0.120 -0.689 1.067 3.866 0.550 RESID 79 (D): 1.679 0.077 -1.036 0.617 1.006 0.393 RESID 80 (H): -4.381 -0.015 -0.421 -0.556 1.731 -0.095 RESID 81 (L): -1.028 -0.289 ----- -1.383 -0.103 -0.115 RESID 82 (P): ----- -0.313 -1.818 2.271 0.258 ----- RESID 83 (A): 3.504 -0.380 0.823 0.635 -0.618 0.493 RESID 84 (L): 4.967 -0.890 -0.434 1.105 1.426 -0.344 RESID 85 (L): -0.731 -0.345 -0.101 0.042 0.120 0.193 RESID 86 (E): -1.551 -0.371 2.481 0.234 0.264 0.283 RESID 87 (F): 2.538 -0.114 2.594 2.299 0.659 0.483 RESID 88 (Y): -0.194 0.670 -1.704 3.013 -0.391 0.127 RESID 89 (K): -1.787 0.396 1.535 1.096 1.871 0.101 RESID 90 (I): -0.154 -0.105 -1.510 -0.826 1.538 -0.461 RESID 91 (H): -1.304 0.038 -2.351 -1.704 -1.627 0.085 RESID 92 (Y): 1.823 -0.172 0.864 0.439 3.702 0.636 RESID 93 (L): 1.492 0.038 -2.052 -0.746 -3.417 -0.207 RESID 94 (D): 1.086 0.089 0.162 2.789 0.992 -0.141 RESID 95 (T): -11.423 0.433 1.356 -3.606 2.383 0.059 RESID 96 (T): 1.518 0.317 -1.272 -1.101 -0.680 0.781 RESID 97 (T): -0.207 0.632 0.963 0.701 0.094 -1.095 RESID 98 (L): -6.189 0.056 0.868 4.312 1.026 0.817 RESID 99 (I): -0.240 0.218 -1.325 0.013 1.753 0.802 RESID 100 (E): 0.543 ----- ----- -0.720 0.326 -0.431 RESID 101 (P): ----- 1.030 0.125 -8.689 -0.568 ----- RESID 102 (A): 3.133 0.147 ----- 0.112 -0.825 0.259 RESID 103 (P): ----- -0.020 ----- -0.374 -0.363 ----- RESID 104 (R): ----- -0.335 ----- 0.586 ----- ----- RESID 106 (P): ----- ----- -1.641 -5.189 0.414 ----- RESID 107 (S): -1.233 ----- ----- 5.751 0.069 -0.729 RESID 109 (P): ----- ----- 1.305 -0.030 -1.007 ----- RESID 110 (M): -4.723 ----- 1.524 -0.330 -0.303 -0.310 RESID 111 (G): -4.088 ----- 3.053 -0.336 ----- -0.102 RESID 112 (S): -2.640 ----- ----- -2.418 -1.176 -0.023 RESID 113 (V): ----- ----- 1.922 ----- ----- ----- RESID 114 (S): -3.565 ----- 0.801 0.045 -0.950 -0.314 RESID 115 (A): -2.031 ----- ----- -1.049 -0.008 -0.232 RESID 119 (P): ----- ----- 0.806 ----- ----- ----- RESID 120 (T): 0.936 ----- 0.553 -0.737 -1.333 0.378 RESID 121 (A): -5.042 ----- ----- 0.077 0.833 -0.912 RESID 122 (E): ----- ----- -0.272 ----- ----- ----- RESID 123 (D): 6.204 ----- 0.790 -0.761 -1.292 -0.113 RESID 124 (N): 2.421 ----- 1.269 0.041 -2.052 0.479 RESID 125 (L): 2.103 ----- 0.088 -1.099 0.942 -0.901 RESID 126 (E): 2.788 ----- -0.257 -1.487 0.092 0.537 RESID 127 (Y): 0.961 ----- 2.001 -1.226 2.391 0.128 RESID 128 (V): -12.826 ----- -1.127 -2.647 -0.065 0.008 RESID 129 (R): -4.053 ----- 1.040 -1.293 0.101 0.821 RESID 130 (T): 4.356 ----- ----- -0.276 -1.185 0.623 RESID 131 (L): -1.129 ----- -1.505 0.037 0.231 0.558 RESID 132 (Y): -5.310 ----- -1.519 -5.274 2.097 -0.335 RESID 133 (D): -0.053 ----- 1.139 -1.170 1.737 0.212 RESID 134 (F): -1.653 ----- ----- -2.873 -0.873 1.339 RESID 136 (G): ----- ----- -2.659 ----- ----- ----- RESID 137 (N): 2.373 ----- 0.558 -9.399 ----- 1.220 RESID 138 (D): 2.298 ----- 2.354 0.373 ----- 0.568 RESID 139 (A): 3.283 ----- 1.289 1.978 -1.525 0.046 RESID 140 (E): -3.612 ----- 1.947 -0.660 -3.064 0.311 RESID 141 (D): 1.759 ----- 1.034 1.100 -0.516 -0.748 RESID 142 (L): 1.624 ----- ----- -1.302 -1.589 1.350 RESID 143 (P): ----- ----- 2.271 ----- ----- ----- RESID 144 (F): -6.443 ----- 0.213 0.883 -0.568 1.404 RESID 145 (K): 1.374 ----- -0.054 -1.619 -0.835 0.772 RESID 146 (K): 5.302 ----- ----- 0.316 -0.506 0.327 RESID 147 (G): ----- ----- 1.599 ----- ----- ----- RESID 148 (E): 1.680 ----- 0.022 2.319 -0.843 0.264 RESID 149 (I): -2.254 ----- 1.572 -1.887 -1.371 -0.286 RESID 150 (L): 1.994 ----- ----- -1.055 -1.984 -0.086 RESID 151 (V): ----- ----- -0.271 ----- ----- ----- RESID 152 (I): -4.414 ----- ----- -1.735 -0.427 -0.063 RESID 153 (I): -0.622 ----- 0.461 ----- ----- ----- RESID 154 (E): -0.997 ----- -0.062 -0.184 -0.469 -0.557 RESID 155 (K): -2.076 ----- ----- -0.212 -1.056 -0.447 RESID 157 (E): ----- ----- -0.581 -0.524 0.890 ----- RESID 158 (E): -1.950 ----- 1.309 1.181 -0.593 -0.194 RESID 159 (Q): -5.923 ----- 0.367 -1.472 -0.669 -0.016 RESID 160 (W): 1.391 ----- -1.637 0.279 -0.239 -0.743 RESID 161 (W): -1.422 ----- -1.701 -2.470 1.375 -0.986 RESID 162 (S): -5.018 ----- 1.025 -1.484 1.178 -0.045 RESID 163 (A): 2.999 ----- ----- -0.048 3.442 0.423 RESID 164 (R): -4.154 ----- 0.076 -1.369 3.470 -0.009 RESID 165 (N): 1.379 ----- 2.597 -4.080 -0.240 -0.166 RESID 166 (K): -1.585 ----- -0.657 -0.078 -1.516 -0.110 RESID 167 (D): 1.216 ----- -0.059 -1.766 -0.285 -0.901 RESID 168 (G): 3.989 ----- 0.203 0.006 ----- -0.043 RESID 169 (R): 2.230 ----- ----- -0.167 -1.428 0.102 RESID 170 (V): ----- ----- 2.039 ----- ----- ----- RESID 171 (G): -0.744 ----- -1.793 0.495 ----- 0.268 RESID 172 (M): -4.289 ----- 1.377 -3.493 -2.866 -0.410 RESID 173 (I): -4.446 ----- ----- -1.803 0.166 0.341 RESID 174 (P): ----- ----- -0.983 4.739 -1.389 ----- RESID 175 (V): 3.127 ----- ----- -7.762 ----- -0.708 RESID 176 (P): ----- ----- -0.572 ----- ----- ----- RESID 177 (Y): 1.096 ----- -0.474 0.155 -1.245 0.276 RESID 178 (V): -2.821 ----- -2.250 -1.303 0.686 0.375 RESID 179 (E): -1.783 ----- 0.254 -2.908 2.009 0.435 RESID 180 (K): 3.235 ----- -0.307 0.386 -0.781 0.828 RESID 181 (L): -1.353 ----- -0.962 -1.611 -1.354 -0.452 RESID 182 (V): 3.294 ----- 1.554 -0.370 0.014 0.207 RESID 183 (R): -0.436 ----- ----- 2.184 -2.976 0.225 RESID 184 (S): ----- ----- -1.427 ----- ----- ----- RESID 185 (S): -4.186 ----- ----- 2.278 7.301 -0.395 RESID 190 (H): ----- ----- 2.103 -1.630 5.502 ----- RESID 191 (G): -6.377 ----- -1.244 0.546 ----- 0.430 RESID 192 (N): -2.002 -0.517 1.662 5.100 ----- -1.037 RESID 193 (R): -5.307 ----- ----- ----- ----- 0.457 RESID 197 (S): ----- -0.250 0.191 -0.348 -0.256 ----- RESID 198 (Y): -4.561 0.037 -0.054 -0.503 -0.501 -0.481 RESID 199 (G): -1.900 ----- -0.886 0.580 ----- -0.412 RESID 200 (I): -0.793 ----- ----- -1.194 1.097 -0.454 RESID 201 (P): ----- ----- 0.173 -8.704 -3.239 ----- RESID 202 (E): 0.314 ----- ----- 8.384 2.073 -0.086 RESID 203 (P): ----- ----- ----- 0.137 -0.391 ----- RESID 204 (A): -3.752 -0.092 ----- 0.272 -0.936 -0.081 RESID 205 (H): -1.885 ----- -0.784 ----- ----- -0.481 RESID 206 (A): 2.708 -0.212 ----- -11.329 0.597 0.352 RESID 207 (Y): -1.962 -0.007 ----- -4.422 0.662 -0.277 RESID 208 (A): ----- -0.147 -1.360 -2.051 -0.076 ----- RESID 209 (Q): 1.449 ----- ----- 1.763 5.765 -0.570 RESID 210 (P): ----- 0.103 ----- -2.293 ----- ----- RESID 211 (Q): ----- -0.051 ----- -1.189 0.528 ----- RESID 212 (T): ----- ----- 1.965 ----- 0.182 ----- RESID 213 (T): -11.582 ----- ----- -0.311 -1.011 0.785 RESID 214 (T): 0.188 ----- ----- 0.703 0.424 -0.085 RESID 215 (P): ----- -0.218 -0.691 0.840 -0.634 ----- RESID 216 (L): -4.126 ----- ----- -0.112 1.546 -0.606 RESID 217 (P): ----- -0.020 0.246 -0.713 -0.147 ----- RESID 218 (A): 3.079 -0.188 0.857 0.515 -0.087 0.356 RESID 219 (V): 1.391 -0.124 ----- -0.239 0.596 -0.325 RESID 220 (S): 1.649 -0.069 ----- -0.093 -0.913 0.576 RESID 221 (G): 0.939 ----- -0.090 0.292 ----- -0.088 RESID 222 (S): -2.551 -0.170 ----- 1.115 -0.323 -0.008 RESID 223 (P): ----- -0.041 ----- 0.817 -0.017 ----- RESID 224 (G): -0.885 ----- -0.552 -0.321 ----- -0.065 RESID 225 (A): -4.129 ----- -0.142 0.666 0.996 -0.604 RESID 226 (A): -4.366 0.368 1.312 -1.626 1.289 -0.200 RESID 227 (I): -2.454 -0.117 -0.696 1.010 0.792 -0.156 RESID 228 (T): -8.439 -0.330 ----- -4.068 1.207 -0.573 RESID 229 (P): ----- 0.222 ----- 0.237 1.638 ----- RESID 230 (L): 8.927 ----- ----- -1.036 0.062 -0.104 RESID 231 (P): ----- -0.020 -0.479 -1.039 -0.880 ----- RESID 232 (S): 5.606 -0.110 ----- 0.394 -0.438 0.339 RESID 233 (T): 0.424 -0.117 3.412 1.466 -0.801 0.562 RESID 234 (Q): -4.320 0.237 1.188 1.159 0.627 -0.384 RESID 235 (N): -5.034 -0.098 0.700 0.015 -0.395 0.087 RESID 236 (G): -2.316 ----- ----- -0.790 ----- 0.261 RESID 237 (P): ----- 0.002 -0.322 0.587 -5.089 ----- RESID 238 (V): 0.424 0.130 -0.803 -1.082 7.362 0.060 RESID 239 (F): -4.186 0.548 -0.368 0.460 1.606 0.422 RESID 240 (A): -6.762 -0.139 -1.056 -0.622 1.312 0.563 RESID 241 (K): -3.993 0.363 0.867 -1.586 0.289 0.557 RESID 242 (A): -3.963 0.177 0.640 1.231 0.647 0.543 RESID 243 (I): -0.564 0.385 -1.383 -1.709 0.976 0.845 RESID 244 (Q): 1.618 -0.219 -2.106 0.473 -0.806 -0.202 RESID 245 (K): 2.437 -0.359 -0.111 -0.309 -0.441 -0.267 RESID 246 (R): 5.939 -0.433 ----- 0.762 1.119 0.416 RESID 249 (C): ----- 0.118 ----- -1.484 4.945 ----- RESID 250 (A): ----- -0.146 ----- -0.222 -0.457 ----- RESID 251 (Y): -0.723 -0.296 0.223 0.860 -0.647 -0.042 RESID 252 (D): 1.326 -0.157 ----- -1.751 -1.823 -0.472 RESID 253 (K): 3.487 0.063 0.659 -1.509 ----- -0.059 RESID 254 (T): 0.261 0.166 0.058 0.259 1.173 0.503 RESID 255 (A): 0.771 -0.501 0.262 0.854 -0.153 -0.391 RESID 256 (L): 1.898 -0.196 0.235 -0.235 0.688 0.401 RESID 257 (A): 0.466 -0.136 0.035 -0.856 0.559 0.102 RESID 258 (L): -6.620 0.092 ----- -0.233 0.954 -0.055 RESID 259 (E): 2.781 -0.089 0.924 -1.479 ----- 0.542 RESID 260 (V): -0.204 -1.466 0.614 1.566 0.793 0.381 RESID 261 (G): -1.128 ----- 2.371 -0.739 ----- -0.314 RESID 262 (D): 0.129 -0.375 0.089 1.808 -0.307 0.206 RESID 263 (I): -3.166 0.385 -1.155 -0.573 -0.359 -0.017 RESID 264 (V): -1.009 0.357 0.630 -2.826 3.491 0.245 RESID 265 (K): -2.148 0.310 0.675 -0.195 1.109 0.386 RESID 266 (V): 2.229 -0.094 1.456 2.707 -3.826 1.268 RESID 267 (T): -1.295 -0.175 1.184 -0.869 -1.550 0.925 RESID 268 (R): -1.669 -0.404 ----- 1.685 1.497 0.189 RESID 269 (M): 2.684 ----- -0.609 ----- ----- 0.091 RESID 270 (N): -3.577 -0.251 -4.680 0.601 0.461 -1.818 RESID 271 (I): -0.359 0.460 ----- 0.695 0.066 -0.004 RESID 272 (N): ----- -0.105 -0.035 -0.310 -1.210 ----- RESID 273 (G): -0.500 ----- -0.001 0.419 ----- -0.037 RESID 274 (Q): -1.236 0.282 -0.528 -1.208 4.810 0.046 RESID 275 (W): 0.310 0.015 -2.706 1.141 1.107 0.222 RESID 276 (E): -2.630 -0.169 0.733 -0.752 0.904 0.350 RESID 277 (G): -1.371 ----- -1.410 2.779 ----- 0.646 RESID 278 (E): -5.022 0.756 0.713 -1.321 1.589 0.560 RESID 279 (V): -3.016 -0.050 -0.574 1.154 0.870 -0.179 RESID 280 (N): -0.203 0.130 -0.151 -8.088 0.085 0.158 RESID 281 (G): 0.876 ----- 0.047 0.457 ----- 0.588 RESID 282 (R): -0.730 -0.018 -0.122 -0.085 0.206 -0.031 RESID 283 (K): -3.455 0.122 ----- -0.883 0.823 -0.166 RESID 284 (G): ----- ----- 0.682 0.955 ----- ----- RESID 285 (L): -1.767 0.248 2.173 -0.392 2.062 -0.045 RESID 286 (F): -3.310 -0.564 ----- 3.455 1.077 0.146 RESID 287 (P): ----- -0.222 ----- 0.904 0.270 ----- RESID 288 (F): ----- ----- -0.855 -0.193 -2.362 ----- RESID 289 (T): -2.809 -0.323 1.376 -1.756 1.039 -1.086 RESID 290 (H): 0.116 -0.517 0.996 0.778 -1.905 0.086 RESID 291 (V): -3.608 0.570 -1.611 -1.258 2.209 0.089 RESID 292 (K): -2.376 0.071 0.745 0.702 0.156 0.342 RESID 293 (I): 3.565 0.211 -0.814 1.282 1.241 0.273 RESID 294 (F): -0.381 0.014 2.872 0.385 -0.110 0.067 RESID 295 (D): 1.863 0.168 ----- -1.282 -0.651 -0.035 RESID 296 (P): ----- 0.339 -0.010 -1.427 0.152 ----- RESID 297 (Q): 6.293 -0.029 ----- 1.494 -0.850 0.421 RESID 299 (P): ----- ----- 0.558 0.725 0.458 ----- RESID 300 (D): -0.774 ----- -0.078 -2.422 -1.160 -0.094 RESID 301 (E): 7.444 ----- ----- 0.755 -1.281 0.203 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 232 Average Difference: 0.607 +/- 3.421 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 198 Average Difference: -0.027 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 211 Average Difference: -0.104 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 267 Average Difference: 0.315 +/- 2.080 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 242 Average Difference: -0.446 +/- 2.071 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 231 Average Difference: -0.120 +/- 0.525 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.396 0.125 RESID 2 (S): CA 58.326 58.326 58.558 -0.232 RESID 2 (S): CB 64.062 64.062 64.031 0.031 RESID 3 (S): HA 4.465 4.465 4.456 0.009 RESID 3 (S): C 173.887 173.887 172.848 1.039 RESID 3 (S): CA 58.374 58.374 58.921 -0.547 RESID 3 (S): CB 63.920 63.920 63.966 -0.046 RESID 4 (A): N 124.755 124.755 125.457 -0.702 RESID 4 (A): HA 4.547 4.547 4.569 -0.022 RESID 4 (A): CA 52.737 52.737 52.362 0.375 RESID 4 (A): CB 19.636 19.636 19.122 0.514 RESID 4 (A): H 8.244 8.244 8.154 0.090 RESID 5 (R): N 120.383 120.383 126.537 -6.154 RESID 5 (R): HA 4.524 4.524 4.789 -0.265 RESID 5 (R): C 175.611 175.611 174.732 0.879 RESID 5 (R): CA 56.082 56.082 55.417 0.665 RESID 5 (R): CB 30.695 30.695 30.362 0.333 RESID 5 (R): H 8.727 8.727 8.488 0.239 RESID 6 (F): N 115.159 115.159 118.696 -3.537 RESID 6 (F): HA 4.786 4.786 4.867 -0.081 RESID 6 (F): C 172.076 172.076 173.839 -1.763 RESID 6 (F): CA 56.640 56.640 56.196 0.444 RESID 6 (F): CB 40.378 40.378 40.529 -0.151 RESID 6 (F): H 7.536 7.536 7.827 -0.291 RESID 7 (D): N 121.846 121.846 120.763 1.083 RESID 7 (D): HA 4.846 4.846 4.712 0.134 RESID 7 (D): CA 52.327 52.327 53.224 -0.897 RESID 7 (D): CB 41.298 41.298 42.507 -1.209 RESID 7 (D): H 9.062 9.062 8.654 0.408 RESID 8 (S): HA 3.950 3.950 4.318 -0.368 RESID 8 (S): C 174.705 174.705 175.340 -0.635 RESID 8 (S): CA 61.937 61.937 60.482 1.455 RESID 8 (S): CB 62.260 62.260 63.463 -1.203 RESID 9 (S): N 114.373 114.373 114.859 -0.486 RESID 9 (S): HA 4.529 4.529 4.817 -0.288 RESID 9 (S): C 175.089 175.089 173.873 1.216 RESID 9 (S): CA 59.851 59.851 58.679 1.171 RESID 9 (S): CB 64.246 64.246 64.058 0.188 RESID 9 (S): H 8.722 8.722 8.585 0.137 RESID 10 (D): N 121.818 121.818 124.132 -2.314 RESID 10 (D): HA 4.730 4.730 4.557 0.173 RESID 10 (D): C 174.455 174.455 176.962 -2.507 RESID 10 (D): CA 52.432 52.432 54.888 -2.456 RESID 10 (D): CB 39.607 39.607 41.053 -1.446 RESID 10 (D): H 7.600 7.600 8.527 -0.927 RESID 11 (R): N 125.238 125.238 126.726 -1.488 RESID 11 (R): HA 1.936 1.936 3.045 -1.109 RESID 11 (R): C 176.916 176.916 177.414 -0.498 RESID 11 (R): CA 57.451 57.451 58.218 -0.767 RESID 11 (R): CB 43.014 43.014 29.867 13.147 RESID 11 (R): H 7.739 7.739 8.132 -0.393 RESID 12 (S): N 112.065 112.065 112.217 -0.152 RESID 12 (S): HA 4.695 4.695 4.249 0.446 RESID 12 (S): C 175.092 175.092 174.368 0.724 RESID 12 (S): CA 60.785 60.785 59.980 0.805 RESID 12 (S): CB 62.889 62.889 62.741 0.148 RESID 12 (S): H 7.888 7.888 8.223 -0.335 RESID 13 (A): N 122.249 122.249 122.755 -0.506 RESID 13 (A): HA 4.216 4.216 4.454 -0.238 RESID 13 (A): C 178.069 178.069 177.811 0.258 RESID 13 (A): CA 53.562 53.562 53.767 -0.205 RESID 13 (A): CB 19.339 19.339 19.563 -0.224 RESID 13 (A): H 7.418 7.418 7.658 -0.240 RESID 14 (W): N 107.433 107.433 112.615 -5.182 RESID 14 (W): HA 4.785 4.785 4.644 0.141 RESID 14 (W): C 175.286 175.286 176.055 -0.769 RESID 14 (W): CA 55.212 55.212 55.149 0.063 RESID 14 (W): CB 32.776 32.776 31.088 1.688 RESID 14 (W): H 6.273 6.273 6.887 -0.614 RESID 15 (Y): N 122.315 122.315 124.483 -2.168 RESID 15 (Y): HA 5.436 5.436 4.596 0.840 RESID 15 (Y): C 175.325 175.325 174.679 0.646 RESID 15 (Y): CA 56.609 56.609 58.824 -2.215 RESID 15 (Y): CB 36.940 36.940 37.716 -0.776 RESID 15 (Y): H 8.221 8.221 7.703 0.518 RESID 16 (M): N 126.031 126.031 127.989 -1.958 RESID 16 (M): HA 4.462 4.462 4.332 0.130 RESID 16 (M): CA 53.046 53.046 52.776 0.270 RESID 16 (M): CB 41.114 41.114 33.409 7.705 RESID 16 (M): H 8.989 8.989 8.418 0.571 RESID 17 (G): CA 45.803 45.803 45.517 0.286 RESID 18 (P): HA 4.675 4.675 4.332 0.343 RESID 18 (P): C 175.943 175.943 174.969 0.974 RESID 18 (P): CA 63.647 63.647 63.345 0.302 RESID 18 (P): CB 29.276 29.276 30.103 -0.827 RESID 19 (V): N 126.159 126.159 122.498 3.661 RESID 19 (V): HA 4.011 4.011 4.356 -0.345 RESID 19 (V): C 175.812 175.812 173.939 1.873 RESID 19 (V): CA 62.355 62.355 60.931 1.424 RESID 19 (V): CB 33.468 33.468 35.297 -1.829 RESID 19 (V): H 7.851 7.851 7.723 0.128 RESID 20 (S): N 123.950 123.950 118.502 5.448 RESID 20 (S): HA 4.453 4.453 5.004 -0.551 RESID 20 (S): CA 57.631 57.631 57.084 0.547 RESID 20 (S): CB 65.951 65.951 65.423 0.528 RESID 20 (S): H 8.800 8.800 8.161 0.639 RESID 21 (R): N 123.461 123.461 120.450 3.011 RESID 21 (R): HA 3.489 3.489 4.079 -0.590 RESID 21 (R): C 178.164 178.164 178.513 -0.349 RESID 21 (R): CA 60.025 60.025 60.257 -0.231 RESID 21 (R): CB 30.334 30.334 30.239 0.095 RESID 21 (R): H 9.307 9.307 8.701 0.606 RESID 22 (Q): N 116.591 116.591 119.185 -2.594 RESID 22 (Q): HA 4.008 4.008 4.076 -0.068 RESID 22 (Q): CA 59.095 59.095 59.021 0.074 RESID 22 (Q): CB 29.249 29.249 27.404 1.845 RESID 22 (Q): H 8.394 8.394 8.486 -0.092 RESID 23 (E): N 122.191 122.191 120.174 2.017 RESID 23 (E): HA 4.037 4.037 3.998 0.039 RESID 23 (E): C 178.986 178.986 178.703 0.283 RESID 23 (E): CA 59.081 59.081 59.399 -0.318 RESID 23 (E): CB 31.896 31.896 28.739 3.157 RESID 23 (E): H 8.106 8.106 8.452 -0.346 RESID 24 (A): N 121.964 121.964 121.069 0.895 RESID 24 (A): HA 3.762 3.762 3.915 -0.153 RESID 24 (A): C 178.653 178.653 179.560 -0.907 RESID 24 (A): CA 55.480 55.480 55.315 0.165 RESID 24 (A): CB 18.049 18.049 18.149 -0.100 RESID 24 (A): H 8.732 8.732 8.145 0.587 RESID 25 (Q): N 116.229 116.229 117.838 -1.609 RESID 25 (Q): HA 3.950 3.950 4.108 -0.158 RESID 25 (Q): C 177.442 177.442 177.952 -0.510 RESID 25 (Q): CA 59.651 59.651 58.446 1.205 RESID 25 (Q): CB 29.308 29.308 28.291 1.017 RESID 25 (Q): H 8.391 8.391 7.862 0.529 RESID 26 (T): N 115.105 115.105 111.669 3.436 RESID 26 (T): HA 3.920 3.920 4.297 -0.377 RESID 26 (T): C 176.835 176.835 176.828 0.007 RESID 26 (T): CA 66.335 66.335 64.023 2.312 RESID 26 (T): CB 68.876 68.876 69.068 -0.192 RESID 26 (T): H 8.223 8.223 7.659 0.564 RESID 27 (R): N 119.096 119.096 120.873 -1.777 RESID 27 (R): HA 4.047 4.047 4.210 -0.163 RESID 27 (R): C 177.245 177.245 177.546 -0.301 RESID 27 (R): CA 58.528 58.528 59.201 -0.673 RESID 27 (R): CB 30.184 30.184 30.607 -0.423 RESID 27 (R): H 8.093 8.093 7.846 0.247 RESID 28 (L): N 114.602 114.602 116.245 -1.643 RESID 28 (L): HA 4.325 4.325 4.501 -0.176 RESID 28 (L): C 177.197 177.197 176.045 1.152 RESID 28 (L): CA 55.143 55.143 53.804 1.339 RESID 28 (L): CB 44.902 44.902 42.202 2.700 RESID 28 (L): H 7.438 7.438 7.625 -0.187 RESID 29 (Q): N 121.312 121.312 120.727 0.585 RESID 29 (Q): HA 3.856 3.856 4.192 -0.336 RESID 29 (Q): C 178.048 178.048 176.813 1.235 RESID 29 (Q): CA 57.691 57.691 56.060 1.631 RESID 29 (Q): CB 27.293 27.293 27.052 0.240 RESID 29 (Q): H 8.250 8.250 7.340 0.910 RESID 30 (G): N 116.768 116.768 115.177 1.591 RESID 30 (G): C 174.914 174.914 174.433 0.481 RESID 30 (G): CA 45.491 45.491 45.839 -0.347 RESID 30 (G): H 9.135 9.135 8.496 0.639 RESID 31 (Q): N 117.979 117.979 119.682 -1.703 RESID 31 (Q): HA 4.329 4.329 4.239 0.090 RESID 31 (Q): C 177.174 177.174 176.086 1.088 RESID 31 (Q): CA 53.910 53.910 57.298 -3.389 RESID 31 (Q): CB 29.574 29.574 30.100 -0.526 RESID 31 (Q): H 7.695 7.695 7.900 -0.205 RESID 32 (R): N 123.918 123.918 118.725 5.193 RESID 32 (R): HA 3.940 3.940 4.483 -0.543 RESID 32 (R): C 175.810 175.810 175.083 0.727 RESID 32 (R): CA 56.770 56.770 54.723 2.047 RESID 32 (R): CB 30.074 30.074 33.189 -3.115 RESID 32 (R): H 8.955 8.955 7.713 1.242 RESID 33 (H): N 122.248 122.248 122.818 -0.570 RESID 33 (H): HA 4.627 4.627 4.696 -0.069 RESID 33 (H): C 177.089 177.089 176.107 0.982 RESID 33 (H): CA 55.858 55.858 56.813 -0.955 RESID 33 (H): CB 28.648 28.648 29.744 -1.096 RESID 33 (H): H 8.302 8.302 8.694 -0.392 RESID 34 (G): N 109.518 109.518 113.274 -3.756 RESID 34 (G): C 176.730 176.730 174.094 2.636 RESID 34 (G): CA 45.967 45.967 44.818 1.149 RESID 34 (G): H 9.496 9.496 9.305 0.191 RESID 35 (M): N 125.193 125.193 123.600 1.593 RESID 35 (M): HA 5.750 5.750 5.388 0.362 RESID 35 (M): C 174.388 174.388 175.260 -0.872 RESID 35 (M): CA 55.762 55.762 56.687 -0.925 RESID 35 (M): CB 32.706 32.706 32.841 -0.135 RESID 35 (M): H 8.359 8.359 7.511 0.848 RESID 36 (F): N 123.311 123.311 119.818 3.493 RESID 36 (F): HA 5.985 5.985 5.800 0.185 RESID 36 (F): C 172.140 172.140 173.054 -0.914 RESID 36 (F): CA 55.755 55.755 54.927 0.828 RESID 36 (F): CB 45.197 45.197 42.892 2.305 RESID 36 (F): H 8.261 8.261 8.490 -0.229 RESID 37 (L): N 114.652 114.652 115.153 -0.501 RESID 37 (L): HA 4.489 4.489 5.144 -0.655 RESID 37 (L): C 174.033 174.033 175.058 -1.025 RESID 37 (L): CA 55.382 55.382 54.539 0.843 RESID 37 (L): CB 44.791 44.791 45.495 -0.704 RESID 37 (L): H 9.292 9.292 9.010 0.282 RESID 38 (V): N 121.009 121.009 121.761 -0.752 RESID 38 (V): HA 5.504 5.504 4.470 1.034 RESID 38 (V): C 173.581 173.581 175.647 -2.066 RESID 38 (V): CA 61.316 61.316 61.978 -0.662 RESID 38 (V): CB 33.302 33.302 32.847 0.455 RESID 38 (V): H 8.991 8.991 8.448 0.542 RESID 39 (R): N 124.863 124.863 126.958 -2.095 RESID 39 (R): HA 5.444 5.444 4.534 0.910 RESID 39 (R): C 175.772 175.772 175.374 0.398 RESID 39 (R): CA 52.558 52.558 54.043 -1.485 RESID 39 (R): CB 34.980 34.980 32.598 2.382 RESID 39 (R): H 9.569 9.569 8.148 1.421 RESID 40 (D): N 122.330 122.330 121.551 0.779 RESID 40 (D): HA 4.785 4.785 5.062 -0.277 RESID 40 (D): C 176.332 176.332 176.107 0.225 RESID 40 (D): CA 55.334 55.334 54.206 1.128 RESID 40 (D): CB 40.650 40.650 40.848 -0.198 RESID 40 (D): H 8.413 8.413 7.925 0.488 RESID 41 (S): N 114.363 114.363 119.774 -5.411 RESID 41 (S): HA 4.506 4.506 4.119 0.387 RESID 41 (S): CA 57.525 57.525 60.879 -3.354 RESID 41 (S): CB 63.706 63.706 63.441 0.265 RESID 41 (S): H 7.791 7.791 8.412 -0.621 RESID 42 (S): N 126.932 126.932 110.603 16.329 RESID 42 (S): HA 4.410 4.410 4.487 -0.077 RESID 42 (S): CA 60.362 60.362 59.581 0.781 RESID 42 (S): CB 63.707 63.707 63.792 -0.085 RESID 42 (S): H 10.519 10.519 8.613 1.906 RESID 43 (T): HA 4.097 4.097 4.604 -0.507 RESID 43 (T): CA 64.722 64.722 61.949 2.773 RESID 43 (T): CB 69.439 69.439 70.610 -1.171 RESID 44 (C): HA 5.100 5.100 4.932 0.168 RESID 44 (C): CA 51.779 51.779 56.610 -4.831 RESID 44 (C): CB 41.314 41.314 29.710 11.604 RESID 45 (P): HA 4.278 4.278 4.263 0.015 RESID 45 (P): C 178.127 178.127 177.496 0.631 RESID 45 (P): CA 64.151 64.151 64.475 -0.324 RESID 45 (P): CB 31.596 31.596 30.940 0.656 RESID 46 (G): N 114.947 114.947 113.943 1.004 RESID 46 (G): C 174.701 174.701 173.973 0.728 RESID 46 (G): CA 45.225 45.225 44.799 0.426 RESID 46 (G): H 8.812 8.812 8.600 0.212 RESID 47 (D): N 120.862 120.862 121.498 -0.636 RESID 47 (D): HA 5.235 5.235 4.619 0.616 RESID 47 (D): C 176.480 176.480 175.007 1.473 RESID 47 (D): CA 53.591 53.591 53.965 -0.374 RESID 47 (D): CB 41.707 41.707 42.261 -0.554 RESID 47 (D): H 7.997 7.997 7.850 0.147 RESID 48 (Y): N 118.473 118.473 115.467 3.006 RESID 48 (Y): HA 5.431 5.431 5.054 0.377 RESID 48 (Y): C 173.783 173.783 175.730 -1.947 RESID 48 (Y): CA 56.891 56.891 56.667 0.224 RESID 48 (Y): CB 43.274 43.274 42.599 0.675 RESID 48 (Y): H 8.892 8.892 9.148 -0.256 RESID 49 (V): N 119.105 119.105 120.152 -1.047 RESID 49 (V): HA 4.800 4.800 4.385 0.415 RESID 49 (V): C 174.397 174.397 174.726 -0.329 RESID 49 (V): CA 61.439 61.439 62.044 -0.605 RESID 49 (V): CB 35.388 35.388 33.643 1.745 RESID 49 (V): H 9.661 9.661 8.476 1.185 RESID 50 (L): N 129.599 129.599 130.804 -1.205 RESID 50 (L): HA 5.033 5.033 4.946 0.087 RESID 50 (L): C 175.001 175.001 175.590 -0.589 RESID 50 (L): CA 53.352 53.352 54.394 -1.042 RESID 50 (L): CB 44.062 44.062 42.106 1.956 RESID 50 (L): H 9.405 9.405 8.721 0.684 RESID 51 (S): N 126.895 126.895 124.144 2.751 RESID 51 (S): HA 5.731 5.731 5.316 0.415 RESID 51 (S): C 173.094 173.094 173.804 -0.710 RESID 51 (S): CA 58.834 58.834 57.362 1.472 RESID 51 (S): CB 64.977 64.977 64.122 0.855 RESID 51 (S): H 9.094 9.094 9.049 0.045 RESID 52 (V): N 121.777 121.777 125.049 -3.272 RESID 52 (V): HA 5.066 5.066 4.657 0.409 RESID 52 (V): C 174.573 174.573 174.382 0.191 RESID 52 (V): CA 59.535 59.535 60.644 -1.109 RESID 52 (V): CB 36.834 36.834 35.836 0.998 RESID 52 (V): H 8.816 8.816 8.904 -0.088 RESID 53 (S): N 120.489 120.489 120.317 0.172 RESID 53 (S): HA 4.811 4.811 4.901 -0.090 RESID 53 (S): C 174.065 174.065 173.184 0.881 RESID 53 (S): CA 57.496 57.496 57.961 -0.465 RESID 53 (S): CB 62.623 62.623 63.412 -0.789 RESID 53 (S): H 8.780 8.780 9.105 -0.325 RESID 54 (E): N 132.020 132.020 126.250 5.770 RESID 54 (E): HA 4.250 4.250 4.190 0.060 RESID 54 (E): C 175.387 175.387 175.687 -0.300 RESID 54 (E): CA 56.999 56.999 55.463 1.536 RESID 54 (E): CB 32.556 32.556 32.805 -0.249 RESID 54 (E): H 8.472 8.472 9.025 -0.553 RESID 55 (N): N 126.517 126.517 122.422 4.095 RESID 55 (N): HA 4.220 4.220 4.134 0.086 RESID 55 (N): C 174.546 174.546 174.562 -0.016 RESID 55 (N): CA 54.770 54.770 54.604 0.166 RESID 55 (N): CB 37.314 37.314 37.397 -0.083 RESID 55 (N): H 8.853 8.853 8.507 0.346 RESID 56 (S): N 112.009 112.009 106.668 5.341 RESID 56 (S): HA 4.334 4.334 4.010 0.324 RESID 56 (S): C 173.354 173.354 173.239 0.115 RESID 56 (S): CA 59.966 59.966 60.366 -0.400 RESID 56 (S): CB 62.242 62.242 62.442 -0.200 RESID 56 (S): H 10.418 10.418 8.047 2.371 RESID 57 (R): N 121.764 121.764 116.485 5.279 RESID 57 (R): HA 5.167 5.167 4.716 0.451 RESID 57 (R): C 174.983 174.983 174.203 0.780 RESID 57 (R): CA 54.550 54.550 53.593 0.957 RESID 57 (R): CB 31.886 31.886 32.743 -0.857 RESID 57 (R): H 8.097 8.097 7.523 0.574 RESID 58 (V): N 121.866 121.866 121.191 0.675 RESID 58 (V): HA 4.768 4.768 4.671 0.097 RESID 58 (V): C 175.388 175.388 175.156 0.232 RESID 58 (V): CA 61.818 61.818 61.043 0.775 RESID 58 (V): CB 34.135 34.135 32.230 1.905 RESID 58 (V): H 8.081 8.081 8.513 -0.432 RESID 59 (S): N 124.445 124.445 121.956 2.489 RESID 59 (S): HA 4.462 4.462 4.265 0.197 RESID 59 (S): C 172.185 172.185 173.113 -0.928 RESID 59 (S): CA 56.629 56.629 57.168 -0.539 RESID 59 (S): CB 66.218 66.218 63.604 2.614 RESID 59 (S): H 9.082 9.082 8.255 0.827 RESID 60 (H): N 121.224 121.224 127.424 -6.200 RESID 60 (H): HA 4.885 4.885 4.560 0.325 RESID 60 (H): C 174.674 174.674 174.325 0.349 RESID 60 (H): CA 54.900 54.900 55.265 -0.365 RESID 60 (H): CB 32.331 32.331 29.209 3.122 RESID 60 (H): H 8.331 8.331 8.650 -0.319 RESID 61 (Y): N 124.780 124.780 125.723 -0.943 RESID 61 (Y): HA 4.655 4.655 4.745 -0.090 RESID 61 (Y): CA 57.409 57.409 57.204 0.205 RESID 61 (Y): CB 39.785 39.785 37.495 2.290 RESID 61 (Y): H 9.273 9.273 9.116 0.157 RESID 62 (I): HA 4.298 4.298 4.293 0.005 RESID 62 (I): C 174.817 174.817 175.268 -0.451 RESID 62 (I): CA 61.908 61.908 61.760 0.148 RESID 62 (I): CB 38.321 38.321 39.078 -0.757 RESID 63 (I): N 128.552 128.552 126.803 1.749 RESID 63 (I): HA 4.788 4.788 4.803 -0.015 RESID 63 (I): C 175.982 175.982 174.723 1.259 RESID 63 (I): CA 59.629 59.629 59.734 -0.105 RESID 63 (I): CB 39.747 39.747 39.458 0.289 RESID 63 (I): H 9.155 9.155 8.870 0.285 RESID 64 (N): N 123.240 123.240 126.876 -3.636 RESID 64 (N): HA 4.857 4.857 5.294 -0.437 RESID 64 (N): C 175.324 175.324 174.413 0.911 RESID 64 (N): CA 53.736 53.736 52.817 0.919 RESID 64 (N): CB 41.531 41.531 40.742 0.789 RESID 64 (N): H 9.379 9.379 8.915 0.464 RESID 65 (S): N 121.157 121.157 118.384 2.773 RESID 65 (S): HA 4.548 4.548 4.810 -0.262 RESID 65 (S): C 174.328 174.328 174.542 -0.214 RESID 65 (S): CA 58.306 58.306 58.301 0.005 RESID 65 (S): CB 62.878 62.878 63.202 -0.324 RESID 65 (S): H 9.195 9.195 9.205 -0.010 RESID 66 (L): N 127.417 127.417 129.531 -2.114 RESID 66 (L): HA 4.605 4.605 4.568 0.037 RESID 66 (L): CA 52.888 52.888 52.902 -0.014 RESID 66 (L): CB 41.799 41.799 41.672 0.127 RESID 66 (L): H 8.143 8.143 8.407 -0.264 RESID 68 (N): HA 4.386 4.386 4.674 -0.288 RESID 68 (N): C 174.487 174.487 174.966 -0.479 RESID 68 (N): CA 53.365 53.365 52.494 0.871 RESID 68 (N): CB 36.778 36.778 37.880 -1.102 RESID 69 (R): N 111.329 111.329 114.639 -3.310 RESID 69 (R): HA 3.876 3.876 3.844 0.032 RESID 69 (R): CA 57.393 57.393 57.309 0.084 RESID 69 (R): CB 26.665 26.665 27.031 -0.366 RESID 69 (R): H 8.191 8.191 8.038 0.153 RESID 70 (R): N 116.120 116.120 115.294 0.826 RESID 70 (R): HA 4.556 4.556 5.238 -0.682 RESID 70 (R): C 174.882 174.882 174.602 0.280 RESID 70 (R): CA 55.509 55.509 53.770 1.739 RESID 70 (R): CB 31.771 31.771 33.477 -1.706 RESID 70 (R): H 6.667 6.667 7.277 -0.610 RESID 71 (F): N 116.313 116.313 117.446 -1.133 RESID 71 (F): HA 5.540 5.540 5.414 0.126 RESID 71 (F): C 174.391 174.391 174.830 -0.439 RESID 71 (F): CA 57.528 57.528 56.781 0.747 RESID 71 (F): CB 44.115 44.115 42.684 1.431 RESID 71 (F): H 8.700 8.700 8.756 -0.056 RESID 72 (K): N 122.770 122.770 126.095 -3.325 RESID 72 (K): HA 5.483 5.483 5.080 0.403 RESID 72 (K): C 173.923 173.923 175.266 -1.343 RESID 72 (K): CA 54.855 54.855 55.022 -0.167 RESID 72 (K): CB 37.710 37.710 35.198 2.512 RESID 72 (K): H 9.138 9.138 8.943 0.195 RESID 73 (I): N 124.576 124.576 129.655 -5.079 RESID 73 (I): HA 4.955 4.955 4.977 -0.022 RESID 73 (I): C 175.728 175.728 175.932 -0.204 RESID 73 (I): CA 58.935 58.935 60.127 -1.192 RESID 73 (I): CB 40.965 40.965 38.934 2.031 RESID 73 (I): H 8.826 8.826 8.858 -0.032 RESID 74 (G): N 118.718 118.718 119.224 -0.506 RESID 74 (G): C 174.436 174.436 174.955 -0.519 RESID 74 (G): CA 47.401 47.401 45.943 1.458 RESID 74 (G): H 9.317 9.317 8.957 0.360 RESID 75 (D): N 125.691 125.691 117.945 7.746 RESID 75 (D): HA 4.713 4.713 4.239 0.474 RESID 75 (D): C 175.841 175.841 175.544 0.297 RESID 75 (D): CA 53.815 53.815 56.434 -2.619 RESID 75 (D): CB 41.288 41.288 40.149 1.139 RESID 75 (D): H 8.665 8.665 8.877 -0.212 RESID 76 (Q): N 120.368 120.368 121.174 -0.806 RESID 76 (Q): C 173.630 173.630 174.961 -1.331 RESID 76 (Q): CA 54.254 54.254 55.864 -1.610 RESID 76 (Q): CB 31.248 31.248 28.571 2.677 RESID 76 (Q): H 8.289 8.289 7.895 0.394 RESID 77 (E): N 120.435 120.435 121.717 -1.282 RESID 77 (E): C 175.484 175.484 175.069 0.415 RESID 77 (E): CA 54.203 54.203 55.436 -1.233 RESID 77 (E): CB 33.141 33.141 30.945 2.196 RESID 77 (E): H 7.732 7.732 8.104 -0.372 RESID 78 (F): N 117.911 117.911 122.678 -4.767 RESID 78 (F): HA 4.659 4.659 4.678 -0.019 RESID 78 (F): C 175.673 175.673 175.309 0.364 RESID 78 (F): CA 57.160 57.160 56.717 0.443 RESID 78 (F): CB 45.405 45.405 42.075 3.329 RESID 78 (F): H 9.235 9.235 8.513 0.722 RESID 79 (D): N 119.296 119.296 118.850 0.446 RESID 79 (D): HA 4.462 4.462 4.529 -0.067 RESID 79 (D): C 174.482 174.482 175.925 -1.443 RESID 79 (D): CA 56.629 56.629 56.518 0.111 RESID 79 (D): CB 41.697 41.697 41.382 0.315 RESID 79 (D): H 9.187 9.187 8.764 0.423 RESID 80 (H): N 107.631 107.631 110.458 -2.827 RESID 80 (H): HA 5.022 5.022 5.074 -0.052 RESID 80 (H): C 174.626 174.626 174.615 0.011 RESID 80 (H): CA 54.223 54.223 55.101 -0.878 RESID 80 (H): CB 32.205 32.205 31.146 1.059 RESID 80 (H): H 7.200 7.200 7.107 0.093 RESID 81 (L): N 120.710 120.710 120.673 0.037 RESID 81 (L): HA 3.804 3.804 4.200 -0.396 RESID 81 (L): CA 58.709 58.709 60.064 -1.355 RESID 81 (L): CB 39.646 39.646 40.201 -0.555 RESID 81 (L): H 8.886 8.886 9.207 -0.321 RESID 82 (P): HA 4.020 4.020 4.392 -0.372 RESID 82 (P): C 175.619 175.619 176.309 -0.690 RESID 82 (P): CA 67.025 67.025 64.840 2.185 RESID 82 (P): CB 30.962 30.962 31.193 -0.231 RESID 83 (A): N 124.281 124.281 117.032 7.249 RESID 83 (A): HA 4.019 4.019 4.179 -0.160 RESID 83 (A): C 179.709 179.709 179.011 0.698 RESID 83 (A): CA 54.985 54.985 53.727 1.258 RESID 83 (A): CB 18.425 18.425 18.812 -0.387 RESID 83 (A): H 8.527 8.527 7.494 1.033 RESID 84 (L): N 122.960 122.960 117.585 5.375 RESID 84 (L): HA 1.917 1.917 2.816 -0.899 RESID 84 (L): C 177.652 177.652 178.036 -0.384 RESID 84 (L): CA 58.261 58.261 57.108 1.153 RESID 84 (L): CB 42.544 42.544 41.111 1.433 RESID 84 (L): H 6.982 6.982 7.232 -0.250 RESID 85 (L): N 117.940 117.940 119.545 -1.605 RESID 85 (L): HA 3.463 3.463 3.822 -0.359 RESID 85 (L): C 178.809 178.809 179.171 -0.362 RESID 85 (L): CA 57.522 57.522 57.404 0.118 RESID 85 (L): CB 41.242 41.242 40.590 0.652 RESID 85 (L): H 7.773 7.773 7.696 0.077 RESID 86 (E): N 115.762 115.762 120.255 -4.493 RESID 86 (E): HA 3.540 3.540 4.056 -0.516 RESID 86 (E): C 180.228 180.228 178.575 1.653 RESID 86 (E): CA 58.943 58.943 58.407 0.536 RESID 86 (E): CB 29.561 29.561 29.337 0.224 RESID 86 (E): H 8.300 8.300 7.826 0.474 RESID 87 (F): N 121.135 121.135 122.086 -0.951 RESID 87 (F): HA 4.122 4.122 4.123 -0.001 RESID 87 (F): C 179.497 179.497 177.168 2.329 RESID 87 (F): CA 62.090 62.090 60.593 1.497 RESID 87 (F): CB 40.103 40.103 39.372 0.731 RESID 87 (F): H 7.717 7.717 7.444 0.273 RESID 88 (Y): N 116.579 116.579 116.810 -0.231 RESID 88 (Y): HA 4.933 4.933 4.148 0.785 RESID 88 (Y): C 174.799 174.799 176.707 -1.908 RESID 88 (Y): CA 61.333 61.333 58.987 2.346 RESID 88 (Y): CB 36.539 36.539 36.574 -0.035 RESID 88 (Y): H 7.478 7.478 8.130 -0.652 RESID 89 (K): N 117.737 117.737 117.919 -0.182 RESID 89 (K): HA 4.466 4.466 4.039 0.427 RESID 89 (K): C 178.417 178.417 176.860 1.557 RESID 89 (K): CA 59.486 59.486 58.107 1.379 RESID 89 (K): CB 34.523 34.523 32.620 1.903 RESID 89 (K): H 7.505 7.505 7.276 0.229 RESID 90 (I): N 110.972 110.972 111.373 -0.401 RESID 90 (I): HA 4.181 4.181 3.889 0.292 RESID 90 (I): C 174.571 174.571 175.693 -1.122 RESID 90 (I): CA 60.516 60.516 61.579 -1.063 RESID 90 (I): CB 39.979 39.979 38.697 1.282 RESID 90 (I): H 6.710 6.710 7.029 -0.319 RESID 91 (H): N 119.479 119.479 119.886 -0.407 RESID 91 (H): HA 4.357 4.357 4.563 -0.206 RESID 91 (H): C 172.751 172.751 174.027 -1.276 RESID 91 (H): CA 55.066 55.066 54.740 0.326 RESID 91 (H): CB 29.756 29.756 30.636 -0.880 RESID 91 (H): H 7.460 7.460 7.046 0.414 RESID 92 (Y): N 117.642 117.642 125.896 -8.254 RESID 92 (Y): HA 4.131 4.131 4.551 -0.420 RESID 92 (Y): C 177.348 177.348 176.078 1.270 RESID 92 (Y): CA 58.627 58.627 57.979 0.648 RESID 92 (Y): CB 39.481 39.481 36.364 3.116 RESID 92 (Y): H 8.067 8.067 9.165 -1.098 RESID 93 (L): N 123.560 123.560 122.962 0.598 RESID 93 (L): HA 4.104 4.104 4.072 0.032 RESID 93 (L): C 175.610 175.610 177.053 -1.443 RESID 93 (L): CA 56.381 56.381 57.442 -1.061 RESID 93 (L): CB 38.896 38.896 42.220 -3.324 RESID 93 (L): H 7.907 7.907 8.085 -0.178 RESID 94 (D): N 118.194 118.194 115.047 3.147 RESID 94 (D): HA 4.940 4.940 4.821 0.119 RESID 94 (D): C 176.123 176.123 175.515 0.608 RESID 94 (D): CA 56.235 56.235 53.818 2.417 RESID 94 (D): CB 42.078 42.078 41.942 0.136 RESID 94 (D): H 8.640 8.640 7.634 1.006 RESID 95 (T): N 105.073 105.073 116.174 -11.101 RESID 95 (T): HA 4.318 4.318 3.968 0.350 RESID 95 (T): C 174.685 174.685 173.572 1.113 RESID 95 (T): CA 60.756 60.756 64.004 -3.248 RESID 95 (T): CB 71.058 71.058 68.648 2.410 RESID 95 (T): H 8.576 8.576 8.534 0.042 RESID 96 (T): N 116.817 116.817 111.447 5.370 RESID 96 (T): HA 5.129 5.129 4.765 0.364 RESID 96 (T): C 172.464 172.464 172.678 -0.214 RESID 96 (T): CA 60.762 60.762 60.538 0.224 RESID 96 (T): CB 71.425 71.425 70.241 1.184 RESID 96 (T): H 8.205 8.205 7.649 0.556 RESID 97 (T): N 114.324 114.324 114.156 0.168 RESID 97 (T): HA 5.128 5.128 4.763 0.365 RESID 97 (T): C 175.480 175.480 174.447 1.033 RESID 97 (T): CA 60.233 60.233 59.203 1.030 RESID 97 (T): CB 70.415 70.415 70.817 -0.402 RESID 97 (T): H 7.128 7.128 8.350 -1.222 RESID 98 (L): N 116.674 116.674 121.549 -4.875 RESID 98 (L): HA 4.075 4.075 3.925 0.150 RESID 98 (L): C 177.892 177.892 176.436 1.456 RESID 98 (L): CA 59.597 59.597 55.858 3.739 RESID 98 (L): CB 41.172 41.172 40.498 0.674 RESID 98 (L): H 8.743 8.743 7.941 0.802 RESID 99 (I): N 122.988 122.988 122.841 0.147 RESID 99 (I): HA 4.415 4.415 4.393 0.022 RESID 99 (I): C 175.055 175.055 175.643 -0.588 RESID 99 (I): CA 62.183 62.183 61.417 0.766 RESID 99 (I): CB 40.252 40.252 39.456 0.796 RESID 99 (I): H 8.998 8.998 8.116 0.882 RESID 100 (E): N 114.067 114.067 115.625 -1.558 RESID 100 (E): CA 52.910 52.910 53.409 -0.499 RESID 100 (E): CB 31.155 31.155 30.842 0.313 RESID 100 (E): H 7.332 7.332 7.889 -0.557 RESID 101 (P): HA 4.952 4.952 4.492 0.460 RESID 101 (P): C 175.976 175.976 175.954 0.022 RESID 101 (P): CA 53.312 53.312 61.369 -8.057 RESID 101 (P): CB 31.598 31.598 32.493 -0.895 RESID 102 (A): N 125.968 125.968 123.088 2.880 RESID 102 (A): HA 4.516 4.516 4.556 -0.040 RESID 102 (A): CA 49.852 49.852 49.952 -0.100 RESID 102 (A): CB 17.766 17.766 18.296 -0.529 RESID 102 (A): H 8.232 8.232 7.826 0.406 RESID 103 (P): HA 4.283 4.283 4.542 -0.259 RESID 103 (P): CA 62.435 62.435 62.306 0.129 RESID 103 (P): CB 32.145 32.145 32.432 -0.287 RESID 104 (R): HA 4.004 4.004 4.421 -0.417 RESID 104 (R): CA 56.660 56.660 56.008 0.652 RESID 106 (P): C 174.587 174.587 175.904 -1.317 RESID 106 (P): CA 57.867 57.867 61.902 -4.035 RESID 106 (P): CB 31.942 31.942 33.097 -1.155 RESID 107 (S): N 121.280 121.280 114.851 6.429 RESID 107 (S): CA 61.772 61.772 58.837 2.935 RESID 107 (S): CB 63.234 63.234 62.671 0.563 RESID 107 (S): H 8.132 8.132 9.376 -1.244 RESID 109 (P): C 177.129 177.129 176.317 0.812 RESID 109 (P): CA 62.638 62.638 64.262 -1.624 RESID 109 (P): CB 30.970 30.970 32.387 -1.417 RESID 110 (M): N 120.772 120.772 114.004 6.768 RESID 110 (M): C 176.892 176.892 174.018 2.874 RESID 110 (M): CA 55.310 55.310 55.187 0.123 RESID 110 (M): CB 32.202 32.202 34.962 -2.760 RESID 110 (M): H 8.430 8.430 7.742 0.688 RESID 111 (G): N 110.158 110.158 109.877 0.281 RESID 111 (G): C 177.430 177.430 173.479 3.951 RESID 111 (G): CA 44.951 44.951 44.913 0.038 RESID 111 (G): H 8.384 8.384 8.387 -0.003 RESID 112 (S): N 116.762 116.762 116.956 -0.194 RESID 112 (S): CA 55.948 55.948 57.092 -1.144 RESID 112 (S): CB 62.745 62.745 63.968 -1.223 RESID 112 (S): H 8.161 8.161 7.961 0.200 RESID 113 (V): C 176.083 176.083 175.468 0.615 RESID 114 (S): N 119.151 119.151 115.261 3.890 RESID 114 (S): C 173.638 173.638 173.243 0.395 RESID 114 (S): CA 58.005 58.005 58.670 -0.665 RESID 114 (S): CB 63.169 63.169 63.405 -0.236 RESID 114 (S): H 8.319 8.319 8.047 0.272 RESID 115 (A): N 126.914 126.914 122.745 4.169 RESID 115 (A): CA 51.561 51.561 52.027 -0.466 RESID 115 (A): CB 17.714 17.714 17.932 -0.218 RESID 115 (A): H 8.197 8.197 8.314 -0.117 RESID 119 (P): C 177.065 177.065 176.360 0.705 RESID 120 (T): N 113.976 113.976 117.981 -4.005 RESID 120 (T): C 174.461 174.461 175.778 -1.317 RESID 120 (T): CA 61.215 61.215 64.078 -2.863 RESID 120 (T): CB 69.508 69.508 69.262 0.246 RESID 120 (T): H 8.138 8.138 8.656 -0.518 RESID 121 (A): N 125.859 125.859 123.701 2.158 RESID 121 (A): CA 52.281 52.281 54.554 -2.273 RESID 121 (A): CB 18.623 18.623 17.116 1.506 RESID 121 (A): H 8.272 8.272 8.541 -0.269 RESID 122 (E): C 176.316 176.316 176.143 0.173 RESID 123 (D): N 120.448 120.448 119.858 0.590 RESID 123 (D): C 175.906 175.906 175.007 0.899 RESID 123 (D): CA 54.167 54.167 57.131 -2.964 RESID 123 (D): CB 40.695 40.695 41.916 -1.220 RESID 123 (D): H 8.181 8.181 8.089 0.092 RESID 124 (N): N 118.207 118.207 114.227 3.980 RESID 124 (N): C 174.851 174.851 174.169 0.682 RESID 124 (N): CA 52.771 52.771 52.807 -0.036 RESID 124 (N): CB 38.304 38.304 40.242 -1.938 RESID 124 (N): H 8.307 8.307 8.297 0.010 RESID 125 (L): N 121.311 121.311 119.940 1.371 RESID 125 (L): C 175.750 175.750 176.270 -0.520 RESID 125 (L): CA 54.428 54.428 55.642 -1.214 RESID 125 (L): CB 41.350 41.350 40.394 0.956 RESID 125 (L): H 7.747 7.747 8.625 -0.878 RESID 126 (E): N 122.485 122.485 119.448 3.037 RESID 126 (E): C 174.008 174.008 174.512 -0.504 RESID 126 (E): CA 54.855 54.855 57.301 -2.446 RESID 126 (E): CB 30.472 30.472 31.040 -0.568 RESID 126 (E): H 8.453 8.453 8.252 0.201 RESID 127 (Y): N 122.713 122.713 118.976 3.737 RESID 127 (Y): C 176.859 176.859 174.624 2.235 RESID 127 (Y): CA 56.528 56.528 57.647 -1.119 RESID 127 (Y): CB 40.982 40.982 41.355 -0.374 RESID 127 (Y): H 8.469 8.469 7.962 0.507 RESID 128 (V): N 112.432 112.432 122.439 -10.007 RESID 128 (V): C 173.150 173.150 174.400 -1.250 RESID 128 (V): CA 57.940 57.940 60.498 -2.558 RESID 128 (V): CB 34.935 34.935 37.280 -2.345 RESID 128 (V): H 9.078 9.078 8.465 0.613 RESID 129 (R): N 120.373 120.373 121.061 -0.688 RESID 129 (R): C 176.539 176.539 175.461 1.078 RESID 129 (R): CA 52.534 52.534 54.255 -1.720 RESID 129 (R): CB 32.942 32.942 33.298 -0.356 RESID 129 (R): H 9.010 9.010 9.397 -0.387 RESID 130 (T): N 116.637 116.637 114.486 2.151 RESID 130 (T): CA 60.618 60.618 61.344 -0.726 RESID 130 (T): CB 69.170 69.170 70.461 -1.291 RESID 130 (T): H 9.045 9.045 8.413 0.632 RESID 131 (L): N 122.910 122.910 123.433 -0.523 RESID 131 (L): C 175.269 175.269 177.955 -2.686 RESID 131 (L): CA 55.122 55.122 56.216 -1.094 RESID 131 (L): CB 43.108 43.108 42.633 0.475 RESID 131 (L): H 9.224 9.224 8.762 0.462 RESID 132 (Y): N 112.885 112.885 118.340 -5.455 RESID 132 (Y): C 173.818 173.818 175.404 -1.586 RESID 132 (Y): CA 54.230 54.230 59.528 -5.298 RESID 132 (Y): CB 42.672 42.672 39.856 2.816 RESID 132 (Y): H 7.284 7.284 7.747 -0.463 RESID 133 (D): N 118.003 118.003 116.510 1.493 RESID 133 (D): C 175.779 175.779 174.137 1.642 RESID 133 (D): CA 54.351 54.351 55.273 -0.922 RESID 133 (D): CB 41.241 41.241 40.270 0.971 RESID 133 (D): H 8.399 8.399 8.464 -0.065 RESID 134 (F): N 121.081 121.081 122.017 -0.936 RESID 134 (F): CA 52.552 52.552 55.755 -3.203 RESID 134 (F): CB 41.217 41.217 42.798 -1.581 RESID 134 (F): H 8.797 8.797 7.848 0.949 RESID 136 (G): C 171.616 171.616 174.525 -2.909 RESID 137 (N): N 119.394 119.394 117.467 1.927 RESID 137 (N): C 174.500 174.500 173.476 1.024 RESID 137 (N): CA 44.670 44.670 54.566 -9.896 RESID 137 (N): H 9.477 9.477 8.241 1.236 RESID 138 (D): N 120.608 120.608 117.575 3.033 RESID 138 (D): C 176.987 176.987 174.345 2.642 RESID 138 (D): CA 52.992 52.992 52.939 0.053 RESID 138 (D): H 8.216 8.216 8.109 0.107 RESID 139 (A): N 124.371 124.371 121.331 3.040 RESID 139 (A): C 178.472 178.472 178.313 0.159 RESID 139 (A): CA 54.513 54.513 53.237 1.276 RESID 139 (A): CB 18.045 18.045 19.850 -1.805 RESID 139 (A): H 8.565 8.565 8.566 -0.001 RESID 140 (E): N 115.022 115.022 116.167 -1.145 RESID 140 (E): C 177.027 177.027 175.415 1.612 RESID 140 (E): CA 56.181 56.181 56.381 -0.200 RESID 140 (E): CB 28.619 28.619 31.058 -2.438 RESID 140 (E): H 8.616 8.616 8.204 0.412 RESID 141 (D): N 121.913 121.913 120.937 0.976 RESID 141 (D): C 175.923 175.923 174.303 1.620 RESID 141 (D): CA 54.736 54.736 53.786 0.950 RESID 141 (D): CB 41.305 41.305 43.463 -2.158 RESID 141 (D): H 7.636 7.636 7.849 -0.213 RESID 142 (L): N 127.651 127.651 125.742 1.909 RESID 142 (L): CA 50.955 50.955 52.285 -1.330 RESID 142 (L): CB 42.343 42.343 43.859 -1.516 RESID 142 (L): H 9.479 9.479 7.969 1.510 RESID 143 (P): C 177.924 177.924 175.555 2.369 RESID 144 (F): N 114.483 114.483 117.499 -3.016 RESID 144 (F): C 175.055 175.055 175.200 -0.145 RESID 144 (F): CA 55.543 55.543 55.450 0.093 RESID 144 (F): CB 40.581 40.581 40.416 0.165 RESID 144 (F): H 8.637 8.637 7.612 1.025 RESID 145 (K): N 121.342 121.342 119.507 1.835 RESID 145 (K): C 176.925 176.925 177.048 -0.123 RESID 145 (K): CA 53.043 53.043 54.670 -1.627 RESID 145 (K): CB 33.804 33.804 35.906 -2.102 RESID 145 (K): H 9.418 9.418 8.229 1.189 RESID 146 (K): N 123.378 123.378 119.309 4.069 RESID 146 (K): CA 57.883 57.883 56.788 1.095 RESID 146 (K): CB 32.008 32.008 31.150 0.858 RESID 146 (K): H 9.002 9.002 8.690 0.312 RESID 147 (G): C 174.315 174.315 172.798 1.517 RESID 148 (E): N 121.392 121.392 119.024 2.368 RESID 148 (E): C 174.998 174.998 174.914 0.084 RESID 148 (E): CA 56.867 56.867 54.062 2.805 RESID 148 (E): CB 31.649 31.649 32.099 -0.450 RESID 148 (E): H 7.937 7.937 7.685 0.252 RESID 149 (I): N 120.124 120.124 120.300 -0.176 RESID 149 (I): C 176.647 176.647 175.429 1.218 RESID 149 (I): CA 58.621 58.621 59.579 -0.958 RESID 149 (I): CB 36.952 36.952 37.784 -0.832 RESID 149 (I): H 8.346 8.346 8.563 -0.217 RESID 150 (L): N 126.950 126.950 124.915 2.035 RESID 150 (L): CA 51.967 51.967 52.500 -0.533 RESID 150 (L): CB 44.182 44.182 45.431 -1.250 RESID 150 (L): H 8.988 8.988 9.148 -0.160 RESID 151 (V): C 175.670 175.670 175.247 0.423 RESID 152 (I): N 124.997 124.997 128.162 -3.165 RESID 152 (I): CA 58.331 58.331 59.376 -1.045 RESID 152 (I): CB 34.093 34.093 34.633 -0.540 RESID 152 (I): H 8.673 8.673 8.663 0.010 RESID 153 (I): N 124.710 124.710 127.292 -2.582 RESID 153 (I): C 176.264 176.264 175.537 0.727 RESID 154 (E): N 117.398 117.398 117.684 -0.286 RESID 154 (E): C 173.959 173.959 174.843 -0.884 RESID 154 (E): CA 55.289 55.289 54.733 0.556 RESID 154 (E): CB 32.842 32.842 32.361 0.481 RESID 154 (E): H 7.818 7.818 8.317 -0.499 RESID 155 (K): N 121.130 121.130 124.409 -3.279 RESID 155 (K): CA 53.022 53.022 52.550 0.472 RESID 155 (K): CB 32.663 32.663 32.919 -0.257 RESID 155 (K): H 8.654 8.654 8.414 0.240 RESID 157 (E): C 175.190 175.190 176.029 -0.839 RESID 157 (E): CA 53.785 53.785 54.393 -0.608 RESID 157 (E): CB 32.685 32.685 31.993 0.692 RESID 158 (E): N 117.425 117.425 119.198 -1.773 RESID 158 (E): C 178.600 178.600 178.251 0.349 RESID 158 (E): CA 59.044 59.044 58.187 0.857 RESID 158 (E): CB 29.706 29.706 30.326 -0.620 RESID 158 (E): H 8.678 8.678 8.809 -0.131 RESID 159 (Q): N 110.925 110.925 117.609 -6.684 RESID 159 (Q): C 175.539 175.539 175.285 0.254 RESID 159 (Q): CA 54.942 54.942 57.139 -2.197 RESID 159 (Q): CB 28.572 28.572 29.633 -1.061 RESID 159 (Q): H 8.483 8.483 8.332 0.151 RESID 160 (W): N 120.171 120.171 119.395 0.776 RESID 160 (W): C 173.444 173.444 174.598 -1.154 RESID 160 (W): CA 56.175 56.175 56.146 0.029 RESID 160 (W): CB 31.796 31.796 32.142 -0.347 RESID 160 (W): H 6.826 6.826 7.755 -0.929 RESID 161 (W): N 120.687 120.687 122.231 -1.544 RESID 161 (W): C 174.736 174.736 175.837 -1.101 RESID 161 (W): CA 51.889 51.889 54.129 -2.240 RESID 161 (W): CB 32.772 32.772 31.542 1.230 RESID 161 (W): H 8.462 8.462 8.982 -0.520 RESID 162 (S): N 115.691 115.691 120.556 -4.865 RESID 162 (S): C 174.320 174.320 173.682 0.638 RESID 162 (S): CA 57.011 57.011 58.687 -1.675 RESID 162 (S): CB 63.948 63.948 62.870 1.078 RESID 162 (S): H 8.830 8.830 8.923 -0.093 RESID 163 (A): N 130.630 130.630 128.600 2.030 RESID 163 (A): CA 50.029 50.029 49.872 0.157 RESID 163 (A): CB 25.500 25.500 22.259 3.241 RESID 163 (A): H 9.585 9.585 8.869 0.716 RESID 164 (R): N 117.526 117.526 120.377 -2.851 RESID 164 (R): C 176.719 176.719 176.568 0.151 RESID 164 (R): CA 52.975 52.975 53.634 -0.659 RESID 164 (R): CB 34.260 34.260 31.863 2.397 RESID 164 (R): H 9.097 9.097 8.707 0.390 RESID 165 (N): N 123.935 123.935 122.421 1.514 RESID 165 (N): C 178.484 178.484 177.346 1.138 RESID 165 (N): CA 50.332 50.332 52.681 -2.349 RESID 165 (N): CB 39.487 39.487 39.441 0.046 RESID 165 (N): H 8.756 8.756 8.946 -0.190 RESID 166 (K): N 118.464 118.464 119.016 -0.552 RESID 166 (K): C 176.967 176.967 177.773 -0.806 RESID 166 (K): CA 58.430 58.430 59.401 -0.972 RESID 166 (K): CB 30.918 30.918 32.421 -1.503 RESID 166 (K): H 8.915 8.915 8.905 0.010 RESID 167 (D): N 118.138 118.138 113.856 4.282 RESID 167 (D): C 176.464 176.464 176.983 -0.519 RESID 167 (D): CA 54.212 54.212 53.681 0.531 RESID 167 (D): CB 41.178 41.178 39.995 1.183 RESID 167 (D): H 7.508 7.508 7.943 -0.435 RESID 168 (G): N 107.901 107.901 108.265 -0.364 RESID 168 (G): C 173.613 173.613 174.128 -0.515 RESID 168 (G): CA 44.783 44.783 44.938 -0.155 RESID 168 (G): H 8.173 8.173 8.070 0.103 RESID 169 (R): N 124.324 124.324 121.644 2.680 RESID 169 (R): CA 56.106 56.106 56.419 -0.313 RESID 169 (R): CB 29.648 29.648 31.330 -1.682 RESID 169 (R): H 7.998 7.998 7.989 0.009 RESID 170 (V): C 177.590 177.590 175.369 2.221 RESID 171 (G): N 112.582 112.582 111.387 1.195 RESID 171 (G): C 170.991 170.991 172.472 -1.481 RESID 171 (G): CA 45.361 45.361 45.070 0.291 RESID 171 (G): H 9.013 9.013 8.645 0.368 RESID 172 (M): N 117.368 117.368 121.073 -3.705 RESID 172 (M): C 177.921 177.921 176.546 1.375 RESID 172 (M): CA 53.536 53.536 54.780 -1.244 RESID 172 (M): CB 30.838 30.838 32.526 -1.688 RESID 172 (M): H 8.885 8.885 8.279 0.606 RESID 173 (I): N 113.130 113.130 120.113 -6.983 RESID 173 (I): CA 56.284 56.284 57.678 -1.394 RESID 173 (I): CB 40.870 40.870 40.527 0.343 RESID 173 (I): H 9.704 9.704 9.328 0.376 RESID 174 (P): C 176.714 176.714 177.264 -0.550 RESID 174 (P): CA 66.290 66.290 61.507 4.784 RESID 174 (P): CB 28.993 28.993 30.682 -1.689 RESID 175 (V): N 128.066 128.066 124.524 3.542 RESID 175 (V): CA 59.356 59.356 66.331 -6.975 RESID 175 (V): H 7.327 7.327 7.625 -0.298 RESID 176 (P): C 176.351 176.351 176.846 -0.495 RESID 177 (Y): N 115.756 115.756 115.638 0.118 RESID 177 (Y): C 175.011 175.011 175.307 -0.296 RESID 177 (Y): CA 56.756 56.756 57.141 -0.385 RESID 177 (Y): CB 37.507 37.507 39.030 -1.523 RESID 177 (Y): H 7.784 7.784 7.565 0.219 RESID 178 (V): N 111.428 111.428 113.201 -1.773 RESID 178 (V): C 173.417 173.417 175.162 -1.745 RESID 178 (V): CA 58.307 58.307 58.798 -0.491 RESID 178 (V): CB 34.602 34.602 34.954 -0.352 RESID 178 (V): H 7.801 7.801 7.467 0.334 RESID 179 (E): N 118.581 118.581 118.387 0.194 RESID 179 (E): C 175.225 175.225 175.155 0.070 RESID 179 (E): CA 53.114 53.114 53.821 -0.707 RESID 179 (E): CB 32.712 32.712 34.417 -1.705 RESID 179 (E): H 8.819 8.819 8.984 -0.165 RESID 180 (K): N 124.167 124.167 120.097 4.070 RESID 180 (K): C 176.303 176.303 176.247 0.056 RESID 180 (K): CA 57.318 57.318 55.518 1.800 RESID 180 (K): CB 31.675 31.675 32.884 -1.209 RESID 180 (K): H 8.775 8.775 8.597 0.178 RESID 181 (L): N 125.157 125.157 124.603 0.554 RESID 181 (L): C 176.462 176.462 177.761 -1.299 RESID 181 (L): CA 54.470 54.470 57.065 -2.595 RESID 181 (L): CB 41.625 41.625 42.776 -1.151 RESID 181 (L): H 8.084 8.084 8.484 -0.400 RESID 182 (V): N 123.167 123.167 114.723 8.444 RESID 182 (V): C 175.983 175.983 175.029 0.954 RESID 182 (V): CA 61.613 61.613 61.560 0.053 RESID 182 (V): CB 32.085 32.085 29.501 2.584 RESID 182 (V): H 8.345 8.345 8.176 0.169 RESID 183 (R): N 125.775 125.775 122.959 2.816 RESID 183 (R): CA 57.801 57.801 55.568 2.233 RESID 183 (R): CB 30.091 30.091 29.985 0.106 RESID 183 (R): H 8.530 8.530 7.631 0.899 RESID 184 (S): C 173.239 173.239 174.294 -1.055 RESID 185 (S): N 116.511 116.511 122.492 -5.981 RESID 185 (S): CA 58.428 58.428 55.693 2.735 RESID 185 (S): CB 69.737 69.737 62.989 6.748 RESID 185 (S): H 7.944 7.944 8.357 -0.413 RESID 190 (H): C 176.953 176.953 175.322 1.631 RESID 190 (H): CA 54.229 54.229 56.650 -2.421 RESID 190 (H): CB 35.112 35.112 29.189 5.923 RESID 191 (G): N 109.491 109.491 105.520 3.971 RESID 191 (G): C 172.295 172.295 173.495 -1.200 RESID 191 (G): CA 45.227 45.227 44.616 0.611 RESID 191 (G): H 8.719 8.719 7.639 1.080 RESID 192 (N): N 118.700 118.700 118.257 0.443 RESID 192 (N): HA 4.312 4.312 4.456 -0.144 RESID 192 (N): C 176.369 176.369 175.771 0.598 RESID 192 (N): CA 57.787 57.787 54.817 2.970 RESID 192 (N): H 7.508 7.508 8.463 -0.955 RESID 193 (R): N 120.743 120.743 120.268 0.475 RESID 193 (R): H 9.032 9.032 8.158 0.874 RESID 197 (S): HA 4.388 4.388 4.601 -0.213 RESID 197 (S): C 174.133 174.133 174.202 -0.069 RESID 197 (S): CA 58.128 58.128 57.498 0.630 RESID 197 (S): CB 62.966 62.966 63.552 -0.586 RESID 198 (Y): N 121.435 121.435 124.364 -2.929 RESID 198 (Y): HA 4.543 4.543 4.646 -0.103 RESID 198 (Y): C 176.230 176.230 176.772 -0.542 RESID 198 (Y): CA 57.536 57.536 57.626 -0.090 RESID 198 (Y): CB 38.279 38.279 38.447 -0.168 RESID 198 (Y): H 8.071 8.071 8.386 -0.315 RESID 199 (G): N 110.039 110.039 114.783 -4.744 RESID 199 (G): C 173.475 173.475 173.570 -0.095 RESID 199 (G): CA 44.805 44.805 44.911 -0.106 RESID 199 (G): H 8.162 8.162 8.926 -0.764 RESID 200 (I): N 121.530 121.530 122.237 -0.707 RESID 200 (I): CA 58.102 58.102 57.204 0.898 RESID 200 (I): CB 37.760 37.760 40.661 -2.901 RESID 200 (I): H 7.851 7.851 7.576 0.275 RESID 201 (P): C 176.485 176.485 175.978 0.507 RESID 201 (P): CA 53.893 53.893 62.857 -8.964 RESID 201 (P): CB 29.042 29.042 31.976 -2.934 RESID 202 (E): N 122.468 122.468 125.159 -2.691 RESID 202 (E): CA 62.490 62.490 54.569 7.921 RESID 202 (E): CB 31.170 31.170 29.210 1.960 RESID 202 (E): H 8.328 8.328 8.544 -0.216 RESID 203 (P): CA 62.803 62.803 62.708 0.095 RESID 203 (P): CB 31.220 31.220 32.737 -1.518 RESID 204 (A): N 123.251 123.251 127.342 -4.091 RESID 204 (A): HA 4.180 4.180 4.188 -0.008 RESID 204 (A): CA 52.124 52.124 53.660 -1.536 RESID 204 (A): CB 18.892 18.892 18.909 -0.017 RESID 204 (A): H 8.308 8.308 8.588 -0.280 RESID 205 (H): N 117.874 117.874 116.336 1.538 RESID 205 (H): C 173.282 173.282 174.353 -1.071 RESID 205 (H): H 8.045 8.045 8.358 -0.313 RESID 206 (A): N 125.519 125.519 125.389 0.130 RESID 206 (A): HA 4.204 4.204 4.245 -0.041 RESID 206 (A): CA 40.196 40.196 51.998 -11.803 RESID 206 (A): CB 19.407 19.407 17.686 1.721 RESID 206 (A): H 8.061 8.061 8.186 -0.125 RESID 207 (Y): N 120.381 120.381 122.968 -2.587 RESID 207 (Y): HA 4.570 4.570 4.737 -0.167 RESID 207 (Y): CA 52.572 52.572 55.827 -3.255 RESID 207 (Y): CB 41.333 41.333 39.407 1.926 RESID 207 (Y): H 8.199 8.199 7.504 0.695 RESID 208 (A): HA 4.281 4.281 4.499 -0.218 RESID 208 (A): C 177.736 177.736 177.135 0.601 RESID 208 (A): CA 52.084 52.084 51.721 0.363 RESID 208 (A): CB 18.999 18.999 19.343 -0.344 RESID 209 (Q): N 119.295 119.295 120.524 -1.229 RESID 209 (Q): CA 61.474 61.474 52.824 8.650 RESID 209 (Q): CB 32.039 32.039 28.723 3.316 RESID 209 (Q): H 8.125 8.125 8.456 -0.331 RESID 210 (P): HA 4.395 4.395 4.495 -0.100 RESID 210 (P): CA 62.584 62.584 63.058 -0.474 RESID 211 (Q): HA 4.377 4.377 4.480 -0.103 RESID 211 (Q): CA 55.859 55.859 56.223 -0.364 RESID 211 (Q): CB 29.577 29.577 29.135 0.442 RESID 212 (T): C 176.551 176.551 173.686 2.865 RESID 212 (T): CB 69.890 69.890 68.988 0.902 RESID 213 (T): N 108.487 108.487 115.726 -7.239 RESID 213 (T): CA 61.236 61.236 62.934 -1.698 RESID 213 (T): CB 69.091 69.091 69.310 -0.219 RESID 213 (T): H 8.243 8.243 7.558 0.685 RESID 214 (T): N 119.445 119.445 113.975 5.470 RESID 214 (T): CA 59.425 59.425 61.612 -2.187 RESID 214 (T): CB 69.251 69.251 68.574 0.677 RESID 214 (T): H 8.188 8.188 8.155 0.033 RESID 215 (P): HA 4.361 4.361 4.437 -0.076 RESID 215 (P): C 175.422 175.422 176.574 -1.152 RESID 215 (P): CA 63.320 63.320 63.558 -0.238 RESID 215 (P): CB 31.918 31.918 31.881 0.036 RESID 216 (L): N 121.602 121.602 120.451 1.151 RESID 216 (L): CA 52.203 52.203 53.340 -1.137 RESID 216 (L): CB 42.451 42.451 42.258 0.193 RESID 216 (L): H 7.891 7.891 7.836 0.055 RESID 217 (P): HA 4.398 4.398 4.277 0.121 RESID 217 (P): C 176.577 176.577 176.453 0.124 RESID 217 (P): CA 62.984 62.984 63.746 -0.762 RESID 217 (P): CB 32.056 32.056 32.095 -0.039 RESID 218 (A): N 124.087 124.087 117.946 6.141 RESID 218 (A): HA 4.309 4.309 4.074 0.235 RESID 218 (A): C 177.844 177.844 176.437 1.407 RESID 218 (A): CA 52.379 52.379 52.330 0.049 RESID 218 (A): CB 19.133 19.133 17.764 1.369 RESID 218 (A): H 8.261 8.261 7.914 0.347 RESID 219 (V): N 118.942 118.942 117.650 1.292 RESID 219 (V): HA 4.142 4.142 4.204 -0.062 RESID 219 (V): CA 62.102 62.102 63.065 -0.963 RESID 219 (V): CB 32.923 32.923 31.350 1.573 RESID 219 (V): H 8.049 8.049 7.863 0.186 RESID 220 (S): N 119.207 119.207 124.041 -4.834 RESID 220 (S): HA 4.436 4.436 4.642 -0.206 RESID 220 (S): CA 57.813 57.813 58.072 -0.259 RESID 220 (S): CB 63.375 63.375 64.329 -0.954 RESID 220 (S): H 8.275 8.275 9.040 -0.765 RESID 221 (G): N 110.973 110.973 111.061 -0.088 RESID 221 (G): C 173.962 173.962 173.394 0.568 RESID 221 (G): CA 45.286 45.286 44.496 0.790 RESID 221 (G): H 8.374 8.374 7.625 0.749 RESID 222 (S): N 115.516 115.516 115.838 -0.322 RESID 222 (S): HA 4.763 4.763 4.344 0.419 RESID 222 (S): CA 56.407 56.407 58.145 -1.738 RESID 222 (S): CB 63.993 63.993 63.883 0.110 RESID 222 (S): H 8.155 8.155 8.479 -0.324 RESID 223 (P): HA 4.417 4.417 4.607 -0.190 RESID 223 (P): CA 63.805 63.805 62.789 1.016 RESID 223 (P): CB 32.090 32.090 31.575 0.515 RESID 224 (G): N 109.149 109.149 108.700 0.449 RESID 224 (G): C 173.813 173.813 173.868 -0.055 RESID 224 (G): CA 44.512 44.512 45.020 -0.508 RESID 224 (G): H 8.376 8.376 7.477 0.899 RESID 225 (A): N 123.599 123.599 126.618 -3.019 RESID 225 (A): C 177.341 177.341 177.844 -0.503 RESID 225 (A): CA 51.878 51.878 53.148 -1.270 RESID 225 (A): CB 19.169 19.169 19.021 0.148 RESID 225 (A): H 7.959 7.959 8.413 -0.454 RESID 226 (A): N 123.218 123.218 121.975 1.243 RESID 226 (A): HA 4.350 4.350 4.561 -0.211 RESID 226 (A): C 177.520 177.520 176.636 0.884 RESID 226 (A): CA 52.535 52.535 51.477 1.058 RESID 226 (A): CB 19.171 19.171 19.641 -0.470 RESID 226 (A): H 8.169 8.169 7.946 0.223 RESID 227 (I): N 120.086 120.086 121.276 -1.190 RESID 227 (I): HA 4.201 4.201 4.077 0.124 RESID 227 (I): C 174.814 174.814 175.540 -0.726 RESID 227 (I): CA 60.929 60.929 61.003 -0.074 RESID 227 (I): CB 38.872 38.872 38.266 0.606 RESID 227 (I): H 8.037 8.037 7.742 0.295 RESID 228 (T): N 117.224 117.224 119.954 -2.730 RESID 228 (T): HA 4.203 4.203 4.214 -0.011 RESID 228 (T): CA 57.108 57.108 61.990 -4.883 RESID 228 (T): CB 69.945 69.945 67.191 2.754 RESID 228 (T): H 7.775 7.775 8.422 -0.647 RESID 229 (P): HA 4.750 4.750 4.433 0.317 RESID 229 (P): CA 62.480 62.480 62.756 -0.276 RESID 229 (P): CB 33.995 33.995 32.347 1.648 RESID 230 (L): N 123.629 123.629 125.783 -2.154 RESID 230 (L): CA 53.076 53.076 52.008 1.068 RESID 230 (L): CB 40.608 40.608 41.911 -1.303 RESID 230 (L): H 8.453 8.453 8.289 0.164 RESID 231 (P): HA 4.412 4.412 4.563 -0.151 RESID 231 (P): C 176.571 176.571 175.724 0.847 RESID 231 (P): CA 63.225 63.225 62.593 0.632 RESID 231 (P): CB 31.191 31.191 30.488 0.703 RESID 232 (S): N 115.169 115.169 112.224 2.945 RESID 232 (S): HA 4.450 4.450 4.119 0.331 RESID 232 (S): CA 58.604 58.604 59.264 -0.659 RESID 232 (S): CB 63.962 63.962 62.804 1.158 RESID 232 (S): H 8.280 8.280 8.323 -0.043 RESID 233 (T): N 115.155 115.155 112.007 3.148 RESID 233 (T): HA 4.351 4.351 4.213 0.138 RESID 233 (T): C 177.237 177.237 175.110 2.127 RESID 233 (T): CA 61.939 61.939 62.035 -0.097 RESID 233 (T): CB 68.986 68.986 69.011 -0.025 RESID 233 (T): H 8.096 8.096 7.623 0.473 RESID 234 (Q): N 122.040 122.040 126.335 -4.295 RESID 234 (Q): HA 4.681 4.681 4.372 0.309 RESID 234 (Q): C 176.177 176.177 174.557 1.620 RESID 234 (Q): CA 55.861 55.861 55.253 0.608 RESID 234 (Q): CB 28.583 28.583 26.441 2.142 RESID 234 (Q): H 8.256 8.256 8.837 -0.581 RESID 235 (N): N 119.506 119.506 120.596 -1.090 RESID 235 (N): HA 4.775 4.775 4.810 -0.035 RESID 235 (N): C 174.974 174.974 173.726 1.248 RESID 235 (N): CA 53.191 53.191 53.183 0.008 RESID 235 (N): CB 38.511 38.511 39.704 -1.193 RESID 235 (N): H 8.346 8.346 7.858 0.488 RESID 236 (G): N 109.378 109.378 106.898 2.480 RESID 236 (G): CA 44.023 44.023 44.909 -0.886 RESID 236 (G): H 7.939 7.939 8.315 -0.376 RESID 237 (P): HA 4.336 4.336 4.587 -0.251 RESID 237 (P): C 175.942 175.942 175.812 0.130 RESID 237 (P): CA 62.797 62.797 62.287 0.510 RESID 237 (P): CB 27.421 27.421 31.995 -4.574 RESID 238 (V): N 120.535 120.535 124.804 -4.269 RESID 238 (V): HA 4.195 4.195 4.096 0.099 RESID 238 (V): C 173.775 173.775 175.054 -1.279 RESID 238 (V): CA 61.173 61.173 61.764 -0.591 RESID 238 (V): CB 38.328 38.328 33.446 4.882 RESID 238 (V): H 7.986 7.986 8.796 -0.810 RESID 239 (F): N 123.522 123.522 127.101 -3.579 RESID 239 (F): HA 5.539 5.539 4.812 0.727 RESID 239 (F): C 174.207 174.207 174.679 -0.472 RESID 239 (F): CA 56.993 56.993 57.023 -0.029 RESID 239 (F): CB 41.743 41.743 39.241 2.502 RESID 239 (F): H 8.927 8.927 8.674 0.253 RESID 240 (A): N 120.871 120.871 127.727 -6.856 RESID 240 (A): HA 5.352 5.352 5.469 -0.117 RESID 240 (A): C 174.639 174.639 175.716 -1.077 RESID 240 (A): CA 49.736 49.736 50.452 -0.716 RESID 240 (A): CB 23.480 23.480 22.161 1.319 RESID 240 (A): H 9.398 9.398 9.470 -0.072 RESID 241 (K): N 121.227 121.227 126.407 -5.180 RESID 241 (K): HA 5.373 5.373 4.867 0.506 RESID 241 (K): C 176.772 176.772 176.106 0.666 RESID 241 (K): CA 53.128 53.128 55.201 -2.073 RESID 241 (K): CB 34.850 34.850 34.038 0.812 RESID 241 (K): H 8.947 8.947 9.085 -0.138 RESID 242 (A): N 126.833 126.833 131.154 -4.321 RESID 242 (A): HA 4.764 4.764 4.607 0.157 RESID 242 (A): C 178.506 178.506 177.697 0.809 RESID 242 (A): CA 52.788 52.788 52.067 0.721 RESID 242 (A): CB 19.084 19.084 18.402 0.682 RESID 242 (A): H 9.373 9.373 8.501 0.872 RESID 243 (I): N 118.731 118.731 119.514 -0.783 RESID 243 (I): HA 4.454 4.454 4.181 0.273 RESID 243 (I): C 174.773 174.773 176.114 -1.341 RESID 243 (I): CA 60.613 60.613 62.118 -1.505 RESID 243 (I): CB 39.232 39.232 38.560 0.672 RESID 243 (I): H 8.933 8.933 8.272 0.661 RESID 244 (Q): N 121.616 121.616 120.492 1.124 RESID 244 (Q): HA 4.283 4.283 4.559 -0.276 RESID 244 (Q): C 172.815 172.815 174.985 -2.170 RESID 244 (Q): CA 54.750 54.750 54.287 0.463 RESID 244 (Q): CB 31.469 31.469 32.451 -0.982 RESID 244 (Q): H 7.438 7.438 7.754 -0.316 RESID 245 (K): N 124.215 124.215 123.717 0.498 RESID 245 (K): HA 3.962 3.962 4.320 -0.358 RESID 245 (K): C 175.679 175.679 176.717 -1.038 RESID 245 (K): CA 56.413 56.413 57.419 -1.006 RESID 245 (K): CB 32.847 32.847 32.287 0.560 RESID 245 (K): H 8.318 8.318 8.687 -0.369 RESID 246 (R): N 127.327 127.327 127.459 -0.132 RESID 246 (R): HA 4.221 4.221 4.608 -0.387 RESID 246 (R): CA 56.279 56.279 54.533 1.746 RESID 246 (R): CB 32.987 32.987 30.463 2.524 RESID 246 (R): H 9.248 9.248 9.094 0.154 RESID 249 (C): HA 4.260 4.260 4.435 -0.175 RESID 249 (C): CA 55.886 55.886 56.950 -1.064 RESID 249 (C): CB 34.146 34.146 29.273 4.873 RESID 250 (A): HA 3.926 3.926 4.081 -0.155 RESID 250 (A): CA 54.344 54.344 54.720 -0.376 RESID 250 (A): CB 18.342 18.342 18.046 0.296 RESID 251 (Y): N 110.618 110.618 112.834 -2.216 RESID 251 (Y): HA 4.489 4.489 4.769 -0.280 RESID 251 (Y): C 175.286 175.286 174.944 0.342 RESID 251 (Y): CA 56.137 56.137 55.872 0.265 RESID 251 (Y): CB 37.203 37.203 38.336 -1.133 RESID 251 (Y): H 7.037 7.037 8.099 -1.062 RESID 252 (D): N 121.835 121.835 122.191 -0.356 RESID 252 (D): HA 4.763 4.763 4.363 0.400 RESID 252 (D): CA 52.351 52.351 54.652 -2.301 RESID 252 (D): CB 39.995 39.995 40.735 -0.740 RESID 252 (D): H 7.339 7.339 7.234 0.105 RESID 253 (K): N 123.177 123.177 124.448 -1.271 RESID 253 (K): HA 4.270 4.270 4.405 -0.135 RESID 253 (K): C 177.724 177.724 176.574 1.150 RESID 253 (K): CA 57.036 57.036 55.673 1.363 RESID 253 (K): H 8.396 8.396 8.150 0.246 RESID 254 (T): N 108.317 108.317 109.930 -1.613 RESID 254 (T): HA 4.517 4.517 3.930 0.587 RESID 254 (T): C 174.012 174.012 173.140 0.872 RESID 254 (T): CA 61.036 61.036 62.346 -1.310 RESID 254 (T): CB 69.307 69.307 68.291 1.016 RESID 254 (T): H 8.217 8.217 8.453 -0.235 RESID 255 (A): N 124.762 124.762 123.386 1.376 RESID 255 (A): HA 4.524 4.524 4.666 -0.142 RESID 255 (A): C 176.630 176.630 176.817 -0.187 RESID 255 (A): CA 51.352 51.352 50.877 0.476 RESID 255 (A): CB 20.135 20.135 19.831 0.304 RESID 255 (A): H 7.096 7.096 7.788 -0.692 RESID 256 (L): N 124.379 124.379 124.396 -0.017 RESID 256 (L): HA 4.328 4.328 4.456 -0.128 RESID 256 (L): C 176.007 176.007 175.925 0.082 RESID 256 (L): CA 53.502 53.502 54.075 -0.573 RESID 256 (L): CB 44.665 44.665 43.954 0.711 RESID 256 (L): H 8.889 8.889 8.086 0.803 RESID 257 (A): N 129.619 129.619 129.029 0.590 RESID 257 (A): HA 4.445 4.445 4.558 -0.113 RESID 257 (A): C 176.813 176.813 176.723 0.090 RESID 257 (A): CA 51.179 51.179 51.433 -0.254 RESID 257 (A): CB 18.973 18.973 18.449 0.524 RESID 257 (A): H 8.529 8.529 8.472 0.057 RESID 258 (L): N 119.300 119.300 127.122 -7.822 RESID 258 (L): HA 4.782 4.782 4.471 0.311 RESID 258 (L): CA 53.259 53.259 53.829 -0.570 RESID 258 (L): CB 45.972 45.972 42.694 3.278 RESID 258 (L): H 8.505 8.505 8.914 -0.409 RESID 259 (E): N 123.919 123.919 124.932 -1.013 RESID 259 (E): HA 4.516 4.516 4.402 0.114 RESID 259 (E): C 175.795 175.795 175.467 0.328 RESID 259 (E): CA 52.896 52.896 55.184 -2.288 RESID 259 (E): H 8.943 8.943 8.513 0.430 RESID 260 (V): N 122.122 122.122 120.997 1.125 RESID 260 (V): HA 2.923 2.923 3.853 -0.930 RESID 260 (V): C 177.964 177.964 177.477 0.487 RESID 260 (V): CA 65.417 65.417 63.854 1.563 RESID 260 (V): CB 30.668 30.668 31.293 -0.625 RESID 260 (V): H 8.956 8.956 8.375 0.581 RESID 261 (G): N 116.009 116.009 116.543 -0.534 RESID 261 (G): C 176.288 176.288 173.241 3.047 RESID 261 (G): CA 44.210 44.210 44.856 -0.646 RESID 261 (G): H 8.799 8.799 8.706 0.093 RESID 262 (D): N 121.945 121.945 119.023 2.922 RESID 262 (D): HA 4.423 4.423 5.008 -0.585 RESID 262 (D): C 175.381 175.381 174.569 0.812 RESID 262 (D): CA 55.243 55.243 52.731 2.512 RESID 262 (D): CB 41.819 41.819 43.788 -1.969 RESID 262 (D): H 8.180 8.180 7.997 0.183 RESID 263 (I): N 121.452 121.452 120.754 0.698 RESID 263 (I): HA 4.707 4.707 4.539 0.168 RESID 263 (I): C 174.996 174.996 175.921 -0.925 RESID 263 (I): CA 59.289 59.289 59.501 -0.212 RESID 263 (I): CB 36.987 36.987 38.761 -1.774 RESID 263 (I): H 8.460 8.460 8.418 0.042 RESID 264 (V): N 128.756 128.756 127.238 1.518 RESID 264 (V): HA 4.309 4.309 4.340 -0.031 RESID 264 (V): C 175.486 175.486 174.560 0.926 RESID 264 (V): CA 59.091 59.091 61.269 -2.178 RESID 264 (V): CB 34.541 34.541 33.279 1.262 RESID 264 (V): H 9.479 9.479 9.245 0.234 RESID 265 (K): N 128.101 128.101 129.913 -1.812 RESID 265 (K): HA 4.342 4.342 4.930 -0.588 RESID 265 (K): C 175.531 175.531 175.259 0.272 RESID 265 (K): CA 55.620 55.620 55.457 0.163 RESID 265 (K): CB 33.149 33.149 33.271 -0.122 RESID 265 (K): H 8.715 8.715 8.790 -0.075 RESID 266 (V): N 129.537 129.537 127.424 2.113 RESID 266 (V): HA 4.333 4.333 4.484 -0.151 RESID 266 (V): C 176.166 176.166 174.818 1.348 RESID 266 (V): CA 63.339 63.339 60.620 2.719 RESID 266 (V): CB 30.712 30.712 34.888 -4.176 RESID 266 (V): H 9.073 9.073 8.582 0.491 RESID 267 (T): N 120.020 120.020 120.588 -0.568 RESID 267 (T): HA 4.189 4.189 4.552 -0.363 RESID 267 (T): C 176.054 176.054 175.195 0.859 RESID 267 (T): CA 62.204 62.204 62.045 0.159 RESID 267 (T): CB 68.200 68.200 70.203 -2.003 RESID 267 (T): H 9.130 9.130 8.275 0.855 RESID 268 (R): N 120.839 120.839 123.179 -2.340 RESID 268 (R): HA 4.236 4.236 4.618 -0.382 RESID 268 (R): CA 56.321 56.321 55.118 1.203 RESID 268 (R): CB 33.049 33.049 32.064 0.985 RESID 268 (R): H 7.631 7.631 7.777 -0.146 RESID 269 (M): N 125.443 125.443 123.524 1.919 RESID 269 (M): C 174.392 174.392 175.243 -0.851 RESID 269 (M): H 8.532 8.532 8.709 -0.177 RESID 270 (N): N 119.125 119.125 123.136 -4.011 RESID 270 (N): HA 4.546 4.546 4.786 -0.240 RESID 270 (N): C 172.133 172.133 176.278 -4.145 RESID 270 (N): CA 53.639 53.639 54.307 -0.668 RESID 270 (N): CB 39.845 39.845 39.000 0.845 RESID 270 (N): H 6.631 6.631 9.013 -2.382 RESID 271 (I): N 122.532 122.532 116.011 6.521 RESID 271 (I): HA 4.417 4.417 3.742 0.675 RESID 271 (I): CA 63.348 63.348 63.663 -0.315 RESID 271 (I): CB 38.198 38.198 36.041 2.157 RESID 271 (I): H 8.565 8.565 8.306 0.259 RESID 272 (N): HA 4.527 4.527 4.766 -0.239 RESID 272 (N): C 176.259 176.259 176.354 -0.095 RESID 272 (N): CA 53.225 53.225 53.581 -0.356 RESID 272 (N): CB 37.565 37.565 39.011 -1.446 RESID 273 (G): N 107.043 107.043 106.915 0.128 RESID 273 (G): C 173.216 173.216 174.026 -0.810 RESID 273 (G): CA 45.299 45.299 45.598 -0.299 RESID 273 (G): H 8.086 8.086 8.346 -0.260 RESID 274 (Q): N 120.624 120.624 122.007 -1.383 RESID 274 (Q): HA 4.551 4.551 4.152 0.399 RESID 274 (Q): C 175.039 175.039 175.327 -0.288 RESID 274 (Q): CA 54.556 54.556 55.420 -0.864 RESID 274 (Q): CB 33.698 33.698 28.515 5.184 RESID 274 (Q): H 8.045 8.045 7.293 0.752 RESID 275 (W): N 125.596 125.596 125.633 -0.037 RESID 275 (W): HA 4.588 4.588 4.869 -0.281 RESID 275 (W): C 172.832 172.832 175.675 -2.843 RESID 275 (W): CA 55.296 55.296 53.642 1.654 RESID 275 (W): CB 31.393 31.393 30.891 0.502 RESID 275 (W): H 8.484 8.484 8.652 -0.168 RESID 276 (E): N 119.012 119.012 121.607 -2.595 RESID 276 (E): HA 5.190 5.190 5.617 -0.427 RESID 276 (E): C 176.553 176.553 175.578 0.975 RESID 276 (E): CA 54.288 54.288 54.816 -0.528 RESID 276 (E): CB 32.851 32.851 33.100 -0.249 RESID 276 (E): H 8.643 8.643 9.164 -0.521 RESID 277 (G): N 111.364 111.364 112.141 -0.777 RESID 277 (G): C 170.707 170.707 172.321 -1.614 RESID 277 (G): CA 46.723 46.723 44.373 2.350 RESID 277 (G): H 9.072 9.072 8.295 0.777 RESID 278 (E): N 117.733 117.733 121.159 -3.426 RESID 278 (E): HA 5.748 5.748 4.783 0.965 RESID 278 (E): C 176.051 176.051 175.493 0.558 RESID 278 (E): CA 53.620 53.620 54.651 -1.031 RESID 278 (E): CB 33.742 33.742 31.096 2.646 RESID 278 (E): H 8.810 8.810 8.193 0.617 RESID 279 (V): N 123.834 123.834 127.716 -3.882 RESID 279 (V): HA 4.404 4.404 4.307 0.097 RESID 279 (V): C 175.289 175.289 175.360 -0.071 RESID 279 (V): CA 61.166 61.166 60.117 1.049 RESID 279 (V): CB 34.123 34.123 31.775 2.348 RESID 279 (V): H 8.887 8.887 8.018 0.869 RESID 280 (N): N 126.025 126.025 124.971 1.054 RESID 280 (N): HA 4.435 4.435 4.325 0.110 RESID 280 (N): C 175.205 175.205 174.715 0.490 RESID 280 (N): CA 45.615 45.615 54.545 -8.931 RESID 280 (N): CB 37.386 37.386 36.743 0.643 RESID 280 (N): H 9.322 9.322 9.341 -0.019 RESID 281 (G): N 104.588 104.588 106.007 -1.419 RESID 281 (G): C 173.944 173.944 173.077 0.867 RESID 281 (G): CA 45.224 45.224 45.169 0.055 RESID 281 (G): H 8.768 8.768 8.900 -0.132 RESID 282 (R): N 122.567 122.567 118.510 4.057 RESID 282 (R): HA 4.559 4.559 4.569 -0.010 RESID 282 (R): C 174.350 174.350 173.569 0.781 RESID 282 (R): CA 54.933 54.933 54.593 0.340 RESID 282 (R): CB 31.765 31.765 31.377 0.388 RESID 282 (R): H 8.149 8.149 7.762 0.387 RESID 283 (K): N 121.565 121.565 120.779 0.786 RESID 283 (K): HA 5.584 5.584 5.415 0.169 RESID 283 (K): CA 54.143 54.143 54.935 -0.792 RESID 283 (K): CB 36.040 36.040 33.081 2.959 RESID 283 (K): H 8.424 8.424 8.388 0.036 RESID 284 (G): C 173.006 173.006 172.880 0.126 RESID 284 (G): CA 45.886 45.886 44.812 1.073 RESID 285 (L): N 119.673 119.673 121.969 -2.296 RESID 285 (L): HA 5.718 5.718 5.629 0.089 RESID 285 (L): C 178.657 178.657 176.276 2.381 RESID 285 (L): CA 53.656 53.656 54.134 -0.478 RESID 285 (L): CB 44.813 44.813 42.841 1.972 RESID 285 (L): H 8.734 8.734 8.843 -0.109 RESID 286 (F): N 118.785 118.785 121.093 -2.308 RESID 286 (F): HA 4.521 4.521 5.064 -0.543 RESID 286 (F): CA 57.592 57.592 54.248 3.344 RESID 286 (F): CB 40.669 40.669 39.922 0.747 RESID 286 (F): H 9.120 9.120 8.911 0.209 RESID 287 (P): HA 4.385 4.385 4.796 -0.411 RESID 287 (P): CA 62.814 62.814 61.775 1.039 RESID 287 (P): CB 32.133 32.133 31.824 0.309 RESID 288 (F): C 174.837 174.837 176.452 -1.615 RESID 288 (F): CA 59.020 59.020 60.529 -1.510 RESID 288 (F): CB 34.987 34.987 36.983 -1.996 RESID 289 (T): N 107.865 107.865 110.685 -2.820 RESID 289 (T): HA 3.589 3.589 3.957 -0.368 RESID 289 (T): C 176.125 176.125 174.814 1.311 RESID 289 (T): CA 62.243 62.243 63.781 -1.538 RESID 289 (T): CB 69.365 69.365 67.723 1.642 RESID 289 (T): H 6.453 6.453 7.446 -0.993 RESID 290 (H): N 119.462 119.462 119.519 -0.057 RESID 290 (H): HA 4.196 4.196 4.782 -0.586 RESID 290 (H): C 175.165 175.165 174.158 1.007 RESID 290 (H): CA 57.635 57.635 57.178 0.457 RESID 290 (H): CB 29.840 29.840 31.518 -1.678 RESID 290 (H): H 7.835 7.835 7.903 -0.068 RESID 291 (V): N 110.050 110.050 112.666 -2.616 RESID 291 (V): HA 5.445 5.445 5.360 0.085 RESID 291 (V): C 173.386 173.386 174.261 -0.875 RESID 291 (V): CA 57.794 57.794 58.790 -0.996 RESID 291 (V): CB 35.784 35.784 35.446 0.338 RESID 291 (V): H 7.562 7.562 7.552 0.010 RESID 292 (K): N 119.445 119.445 120.433 -0.988 RESID 292 (K): HA 4.857 4.857 4.716 0.141 RESID 292 (K): C 176.512 176.512 176.024 0.488 RESID 292 (K): CA 54.647 54.647 54.527 0.120 RESID 292 (K): CB 35.665 35.665 35.657 0.008 RESID 292 (K): H 8.753 8.753 8.231 0.522 RESID 293 (I): N 128.707 128.707 126.365 2.342 RESID 293 (I): HA 4.509 4.509 5.174 -0.665 RESID 293 (I): C 175.666 175.666 177.032 -1.366 RESID 293 (I): CA 62.563 62.563 62.086 0.477 RESID 293 (I): CB 38.076 38.076 37.070 1.006 RESID 293 (I): H 9.107 9.107 8.861 0.246 RESID 294 (F): N 126.638 126.638 123.913 2.725 RESID 294 (F): HA 4.898 4.898 4.840 0.058 RESID 294 (F): C 175.838 175.838 172.534 3.304 RESID 294 (F): CA 56.335 56.335 57.079 -0.744 RESID 294 (F): CB 41.196 41.196 41.197 -0.001 RESID 294 (F): H 8.716 8.716 8.998 -0.282 RESID 295 (D): N 122.961 122.961 118.842 4.119 RESID 295 (D): HA 5.003 5.003 4.429 0.574 RESID 295 (D): CA 50.602 50.602 51.107 -0.505 RESID 295 (D): CB 40.754 40.754 43.847 -3.093 RESID 295 (D): H 8.418 8.418 8.331 0.087 RESID 296 (P): HA 4.524 4.524 4.255 0.269 RESID 296 (P): C 176.807 176.807 176.349 0.458 RESID 296 (P): CA 62.987 62.987 64.326 -1.339 RESID 296 (P): CB 32.033 32.033 32.215 -0.182 RESID 297 (Q): N 120.729 120.729 114.474 6.255 RESID 297 (Q): HA 4.274 4.274 4.401 -0.127 RESID 297 (Q): CA 56.427 56.427 56.253 0.174 RESID 297 (Q): CB 28.819 28.819 32.525 -3.706 RESID 297 (Q): H 8.551 8.551 8.809 -0.258 RESID 299 (P): C 176.936 176.936 175.287 1.649 RESID 299 (P): CA 63.406 63.406 62.762 0.644 RESID 299 (P): CB 31.421 31.421 30.139 1.282 RESID 300 (D): N 119.609 119.609 123.552 -3.943 RESID 300 (D): C 176.344 176.344 176.556 -0.212 RESID 300 (D): CA 54.178 54.178 53.053 1.125 RESID 300 (D): CB 40.661 40.661 42.663 -2.002 RESID 300 (D): H 8.239 8.239 8.103 0.136 RESID 301 (E): N 120.462 120.462 121.537 -1.075 RESID 301 (E): CA 56.188 56.188 58.397 -2.209 RESID 301 (E): CB 29.507 29.507 30.056 -0.549 RESID 301 (E): H 8.084 8.084 8.743 -0.659 N HA C CA CB H RESID 3 (S): ----- 0.009 1.039 -0.547 -0.046 ----- RESID 4 (A): -0.702 -0.022 ----- 0.375 0.514 0.090 RESID 5 (R): -6.154 -0.265 0.879 0.665 0.333 0.239 RESID 6 (F): -3.537 -0.081 -1.763 0.444 -0.151 -0.291 RESID 7 (D): 1.083 0.134 ----- -0.897 -1.209 0.408 RESID 8 (S): ----- -0.368 -0.635 1.455 -1.203 ----- RESID 9 (S): -0.486 -0.288 1.216 1.171 0.188 0.137 RESID 10 (D): -2.314 0.173 -2.507 -2.456 -1.446 -0.927 RESID 11 (R): -1.488 -1.109 -0.498 -0.767 13.147 -0.393 RESID 12 (S): -0.152 0.446 0.724 0.805 0.148 -0.335 RESID 13 (A): -0.506 -0.238 0.258 -0.205 -0.224 -0.240 RESID 14 (W): -5.182 0.141 -0.769 0.063 1.688 -0.614 RESID 15 (Y): -2.168 0.840 0.646 -2.215 -0.776 0.518 RESID 16 (M): -1.958 0.130 ----- 0.270 7.705 0.571 RESID 17 (G): ----- ----- ----- 0.286 ----- ----- RESID 18 (P): ----- 0.343 0.974 0.302 -0.827 ----- RESID 19 (V): 3.661 -0.345 1.873 1.424 -1.829 0.128 RESID 20 (S): 5.448 -0.551 ----- 0.547 0.528 0.639 RESID 21 (R): 3.011 -0.590 -0.349 -0.231 0.095 0.606 RESID 22 (Q): -2.594 -0.068 ----- 0.074 1.845 -0.092 RESID 23 (E): 2.017 0.039 0.283 -0.318 3.157 -0.346 RESID 24 (A): 0.895 -0.153 -0.907 0.165 -0.100 0.587 RESID 25 (Q): -1.609 -0.158 -0.510 1.205 1.017 0.529 RESID 26 (T): 3.436 -0.377 0.007 2.312 -0.192 0.564 RESID 27 (R): -1.777 -0.163 -0.301 -0.673 -0.423 0.247 RESID 28 (L): -1.643 -0.176 1.152 1.339 2.700 -0.187 RESID 29 (Q): 0.585 -0.336 1.235 1.631 0.240 0.910 RESID 30 (G): 1.591 ----- 0.481 -0.347 ----- 0.639 RESID 31 (Q): -1.703 0.090 1.088 -3.389 -0.526 -0.205 RESID 32 (R): 5.193 -0.543 0.727 2.047 -3.115 1.242 RESID 33 (H): -0.570 -0.069 0.982 -0.955 -1.096 -0.392 RESID 34 (G): -3.756 ----- 2.636 1.149 ----- 0.191 RESID 35 (M): 1.593 0.362 -0.872 -0.925 -0.135 0.848 RESID 36 (F): 3.493 0.185 -0.914 0.828 2.305 -0.229 RESID 37 (L): -0.501 -0.655 -1.025 0.843 -0.704 0.282 RESID 38 (V): -0.752 1.034 -2.066 -0.662 0.455 0.542 RESID 39 (R): -2.095 0.910 0.398 -1.485 2.382 1.421 RESID 40 (D): 0.779 -0.277 0.225 1.128 -0.198 0.488 RESID 41 (S): -5.411 0.387 ----- -3.354 0.265 -0.621 RESID 42 (S): 16.329 -0.077 ----- 0.781 -0.085 1.906 RESID 43 (T): ----- -0.507 ----- 2.773 -1.171 ----- RESID 44 (C): ----- 0.168 ----- -4.831 11.604 ----- RESID 45 (P): ----- 0.015 0.631 -0.324 0.656 ----- RESID 46 (G): 1.004 ----- 0.728 0.426 ----- 0.212 RESID 47 (D): -0.636 0.616 1.473 -0.374 -0.554 0.147 RESID 48 (Y): 3.006 0.377 -1.947 0.224 0.675 -0.256 RESID 49 (V): -1.047 0.415 -0.329 -0.605 1.745 1.185 RESID 50 (L): -1.205 0.087 -0.589 -1.042 1.956 0.684 RESID 51 (S): 2.751 0.415 -0.710 1.472 0.855 0.045 RESID 52 (V): -3.272 0.409 0.191 -1.109 0.998 -0.088 RESID 53 (S): 0.172 -0.090 0.881 -0.465 -0.789 -0.325 RESID 54 (E): 5.770 0.060 -0.300 1.536 -0.249 -0.553 RESID 55 (N): 4.095 0.086 -0.016 0.166 -0.083 0.346 RESID 56 (S): 5.341 0.324 0.115 -0.400 -0.200 2.371 RESID 57 (R): 5.279 0.451 0.780 0.957 -0.857 0.574 RESID 58 (V): 0.675 0.097 0.232 0.775 1.905 -0.432 RESID 59 (S): 2.489 0.197 -0.928 -0.539 2.614 0.827 RESID 60 (H): -6.200 0.325 0.349 -0.365 3.122 -0.319 RESID 61 (Y): -0.943 -0.090 ----- 0.205 2.290 0.157 RESID 62 (I): ----- 0.005 -0.451 0.148 -0.757 ----- RESID 63 (I): 1.749 -0.015 1.259 -0.105 0.289 0.285 RESID 64 (N): -3.636 -0.437 0.911 0.919 0.789 0.464 RESID 65 (S): 2.773 -0.262 -0.214 0.005 -0.324 -0.010 RESID 66 (L): -2.114 0.037 ----- -0.014 0.127 -0.264 RESID 68 (N): ----- -0.288 -0.479 0.871 -1.102 ----- RESID 69 (R): -3.310 0.032 ----- 0.084 -0.366 0.153 RESID 70 (R): 0.826 -0.682 0.280 1.739 -1.706 -0.610 RESID 71 (F): -1.133 0.126 -0.439 0.747 1.431 -0.056 RESID 72 (K): -3.325 0.403 -1.343 -0.167 2.512 0.195 RESID 73 (I): -5.079 -0.022 -0.204 -1.192 2.031 -0.032 RESID 74 (G): -0.506 ----- -0.519 1.458 ----- 0.360 RESID 75 (D): 7.746 0.474 0.297 -2.619 1.139 -0.212 RESID 76 (Q): -0.806 ----- -1.331 -1.610 2.677 0.394 RESID 77 (E): -1.282 ----- 0.415 -1.233 2.196 -0.372 RESID 78 (F): -4.767 -0.019 0.364 0.443 3.329 0.722 RESID 79 (D): 0.446 -0.067 -1.443 0.111 0.315 0.423 RESID 80 (H): -2.827 -0.052 0.011 -0.878 1.059 0.093 RESID 81 (L): 0.037 -0.396 ----- -1.355 -0.555 -0.321 RESID 82 (P): ----- -0.372 -0.690 2.185 -0.231 ----- RESID 83 (A): 7.249 -0.160 0.698 1.258 -0.387 1.033 RESID 84 (L): 5.375 -0.899 -0.384 1.153 1.433 -0.250 RESID 85 (L): -1.605 -0.359 -0.362 0.118 0.652 0.077 RESID 86 (E): -4.493 -0.516 1.653 0.536 0.224 0.474 RESID 87 (F): -0.951 -0.001 2.329 1.497 0.731 0.273 RESID 88 (Y): -0.231 0.785 -1.908 2.346 -0.035 -0.652 RESID 89 (K): -0.182 0.427 1.557 1.379 1.903 0.229 RESID 90 (I): -0.401 0.292 -1.122 -1.063 1.282 -0.319 RESID 91 (H): -0.407 -0.206 -1.276 0.326 -0.880 0.414 RESID 92 (Y): -8.254 -0.420 1.270 0.648 3.116 -1.098 RESID 93 (L): 0.598 0.032 -1.443 -1.061 -3.324 -0.178 RESID 94 (D): 3.147 0.119 0.608 2.417 0.136 1.006 RESID 95 (T): -11.101 0.350 1.113 -3.248 2.410 0.042 RESID 96 (T): 5.370 0.364 -0.214 0.224 1.184 0.556 RESID 97 (T): 0.168 0.365 1.033 1.030 -0.402 -1.222 RESID 98 (L): -4.875 0.150 1.456 3.739 0.674 0.802 RESID 99 (I): 0.147 0.022 -0.588 0.766 0.796 0.882 RESID 100 (E): -1.558 ----- ----- -0.499 0.313 -0.557 RESID 101 (P): ----- 0.460 0.022 -8.057 -0.895 ----- RESID 102 (A): 2.880 -0.040 ----- -0.100 -0.529 0.406 RESID 103 (P): ----- -0.259 ----- 0.129 -0.287 ----- RESID 104 (R): ----- -0.417 ----- 0.652 ----- ----- RESID 106 (P): ----- ----- -1.317 -4.035 -1.155 ----- RESID 107 (S): 6.429 ----- ----- 2.935 0.563 -1.244 RESID 109 (P): ----- ----- 0.812 -1.624 -1.417 ----- RESID 110 (M): 6.768 ----- 2.874 0.123 -2.760 0.688 RESID 111 (G): 0.281 ----- 3.951 0.038 ----- -0.003 RESID 112 (S): -0.194 ----- ----- -1.144 -1.223 0.200 RESID 113 (V): ----- ----- 0.615 ----- ----- ----- RESID 114 (S): 3.890 ----- 0.395 -0.665 -0.236 0.272 RESID 115 (A): 4.169 ----- ----- -0.466 -0.218 -0.117 RESID 119 (P): ----- ----- 0.705 ----- ----- ----- RESID 120 (T): -4.005 ----- -1.317 -2.863 0.246 -0.518 RESID 121 (A): 2.158 ----- ----- -2.273 1.506 -0.269 RESID 122 (E): ----- ----- 0.173 ----- ----- ----- RESID 123 (D): 0.590 ----- 0.899 -2.964 -1.220 0.092 RESID 124 (N): 3.980 ----- 0.682 -0.036 -1.938 0.010 RESID 125 (L): 1.371 ----- -0.520 -1.214 0.956 -0.878 RESID 126 (E): 3.037 ----- -0.504 -2.446 -0.568 0.201 RESID 127 (Y): 3.737 ----- 2.235 -1.119 -0.374 0.507 RESID 128 (V): -10.007 ----- -1.250 -2.558 -2.345 0.613 RESID 129 (R): -0.688 ----- 1.078 -1.720 -0.356 -0.387 RESID 130 (T): 2.151 ----- ----- -0.726 -1.291 0.632 RESID 131 (L): -0.523 ----- -2.686 -1.094 0.475 0.462 RESID 132 (Y): -5.455 ----- -1.586 -5.298 2.816 -0.463 RESID 133 (D): 1.493 ----- 1.642 -0.922 0.971 -0.065 RESID 134 (F): -0.936 ----- ----- -3.203 -1.581 0.949 RESID 136 (G): ----- ----- -2.909 ----- ----- ----- RESID 137 (N): 1.927 ----- 1.024 -9.896 ----- 1.236 RESID 138 (D): 3.033 ----- 2.642 0.053 ----- 0.107 RESID 139 (A): 3.040 ----- 0.159 1.276 -1.805 -0.001 RESID 140 (E): -1.145 ----- 1.612 -0.200 -2.438 0.412 RESID 141 (D): 0.976 ----- 1.620 0.950 -2.158 -0.213 RESID 142 (L): 1.909 ----- ----- -1.330 -1.516 1.510 RESID 143 (P): ----- ----- 2.369 ----- ----- ----- RESID 144 (F): -3.016 ----- -0.145 0.093 0.165 1.025 RESID 145 (K): 1.835 ----- -0.123 -1.627 -2.102 1.189 RESID 146 (K): 4.069 ----- ----- 1.095 0.858 0.312 RESID 147 (G): ----- ----- 1.517 ----- ----- ----- RESID 148 (E): 2.368 ----- 0.084 2.805 -0.450 0.252 RESID 149 (I): -0.176 ----- 1.218 -0.958 -0.832 -0.217 RESID 150 (L): 2.035 ----- ----- -0.533 -1.250 -0.160 RESID 151 (V): ----- ----- 0.423 ----- ----- ----- RESID 152 (I): -3.165 ----- ----- -1.045 -0.540 0.010 RESID 153 (I): -2.582 ----- 0.727 ----- ----- ----- RESID 154 (E): -0.286 ----- -0.884 0.556 0.481 -0.499 RESID 155 (K): -3.279 ----- ----- 0.472 -0.257 0.240 RESID 157 (E): ----- ----- -0.839 -0.608 0.692 ----- RESID 158 (E): -1.773 ----- 0.349 0.857 -0.620 -0.131 RESID 159 (Q): -6.684 ----- 0.254 -2.197 -1.061 0.151 RESID 160 (W): 0.776 ----- -1.154 0.029 -0.347 -0.929 RESID 161 (W): -1.544 ----- -1.101 -2.240 1.230 -0.520 RESID 162 (S): -4.865 ----- 0.638 -1.675 1.078 -0.093 RESID 163 (A): 2.030 ----- ----- 0.157 3.241 0.716 RESID 164 (R): -2.851 ----- 0.151 -0.659 2.397 0.390 RESID 165 (N): 1.514 ----- 1.138 -2.349 0.046 -0.190 RESID 166 (K): -0.552 ----- -0.806 -0.972 -1.503 0.010 RESID 167 (D): 4.282 ----- -0.519 0.531 1.183 -0.435 RESID 168 (G): -0.364 ----- -0.515 -0.155 ----- 0.103 RESID 169 (R): 2.680 ----- ----- -0.313 -1.682 0.009 RESID 170 (V): ----- ----- 2.221 ----- ----- ----- RESID 171 (G): 1.195 ----- -1.481 0.291 ----- 0.368 RESID 172 (M): -3.705 ----- 1.375 -1.244 -1.688 0.606 RESID 173 (I): -6.983 ----- ----- -1.394 0.343 0.376 RESID 174 (P): ----- ----- -0.550 4.784 -1.689 ----- RESID 175 (V): 3.542 ----- ----- -6.975 ----- -0.298 RESID 176 (P): ----- ----- -0.495 ----- ----- ----- RESID 177 (Y): 0.118 ----- -0.296 -0.385 -1.523 0.219 RESID 178 (V): -1.773 ----- -1.745 -0.491 -0.352 0.334 RESID 179 (E): 0.194 ----- 0.070 -0.707 -1.705 -0.165 RESID 180 (K): 4.070 ----- 0.056 1.800 -1.209 0.178 RESID 181 (L): 0.554 ----- -1.299 -2.595 -1.151 -0.400 RESID 182 (V): 8.444 ----- 0.954 0.053 2.584 0.169 RESID 183 (R): 2.816 ----- ----- 2.233 0.106 0.899 RESID 184 (S): ----- ----- -1.055 ----- ----- ----- RESID 185 (S): -5.981 ----- ----- 2.735 6.748 -0.413 RESID 190 (H): ----- ----- 1.631 -2.421 5.923 ----- RESID 191 (G): 3.971 ----- -1.200 0.611 ----- 1.080 RESID 192 (N): 0.443 -0.144 0.598 2.970 ----- -0.955 RESID 193 (R): 0.475 ----- ----- ----- ----- 0.874 RESID 197 (S): ----- -0.213 -0.069 0.630 -0.586 ----- RESID 198 (Y): -2.929 -0.103 -0.542 -0.090 -0.168 -0.315 RESID 199 (G): -4.744 ----- -0.095 -0.106 ----- -0.764 RESID 200 (I): -0.707 ----- ----- 0.898 -2.901 0.275 RESID 201 (P): ----- ----- 0.507 -8.964 -2.934 ----- RESID 202 (E): -2.691 ----- ----- 7.921 1.960 -0.216 RESID 203 (P): ----- ----- ----- 0.095 -1.518 ----- RESID 204 (A): -4.091 -0.008 ----- -1.536 -0.017 -0.280 RESID 205 (H): 1.538 ----- -1.071 ----- ----- -0.313 RESID 206 (A): 0.130 -0.041 ----- -11.803 1.721 -0.125 RESID 207 (Y): -2.587 -0.167 ----- -3.255 1.926 0.695 RESID 208 (A): ----- -0.218 0.601 0.363 -0.344 ----- RESID 209 (Q): -1.229 ----- ----- 8.650 3.316 -0.331 RESID 210 (P): ----- -0.100 ----- -0.474 ----- ----- RESID 211 (Q): ----- -0.103 ----- -0.364 0.442 ----- RESID 212 (T): ----- ----- 2.865 ----- 0.902 ----- RESID 213 (T): -7.239 ----- ----- -1.698 -0.219 0.685 RESID 214 (T): 5.470 ----- ----- -2.187 0.677 0.033 RESID 215 (P): ----- -0.076 -1.152 -0.238 0.036 ----- RESID 216 (L): 1.151 ----- ----- -1.137 0.193 0.055 RESID 217 (P): ----- 0.121 0.124 -0.762 -0.039 ----- RESID 218 (A): 6.141 0.235 1.407 0.049 1.369 0.347 RESID 219 (V): 1.292 -0.062 ----- -0.963 1.573 0.186 RESID 220 (S): -4.834 -0.206 ----- -0.259 -0.954 -0.765 RESID 221 (G): -0.088 ----- 0.568 0.790 ----- 0.749 RESID 222 (S): -0.322 0.419 ----- -1.738 0.110 -0.324 RESID 223 (P): ----- -0.190 ----- 1.016 0.515 ----- RESID 224 (G): 0.449 ----- -0.055 -0.508 ----- 0.899 RESID 225 (A): -3.019 ----- -0.503 -1.270 0.148 -0.454 RESID 226 (A): 1.243 -0.211 0.884 1.058 -0.470 0.223 RESID 227 (I): -1.190 0.124 -0.726 -0.074 0.606 0.295 RESID 228 (T): -2.730 -0.011 ----- -4.883 2.754 -0.647 RESID 229 (P): ----- 0.317 ----- -0.276 1.648 ----- RESID 230 (L): -2.154 ----- ----- 1.068 -1.303 0.164 RESID 231 (P): ----- -0.151 0.847 0.632 0.703 ----- RESID 232 (S): 2.945 0.331 ----- -0.659 1.158 -0.043 RESID 233 (T): 3.148 0.138 2.127 -0.097 -0.025 0.473 RESID 234 (Q): -4.295 0.309 1.620 0.608 2.142 -0.581 RESID 235 (N): -1.090 -0.035 1.248 0.008 -1.193 0.488 RESID 236 (G): 2.480 ----- ----- -0.886 ----- -0.376 RESID 237 (P): ----- -0.251 0.130 0.510 -4.574 ----- RESID 238 (V): -4.269 0.099 -1.279 -0.591 4.882 -0.810 RESID 239 (F): -3.579 0.727 -0.472 -0.029 2.502 0.253 RESID 240 (A): -6.856 -0.117 -1.077 -0.716 1.319 -0.072 RESID 241 (K): -5.180 0.506 0.666 -2.073 0.812 -0.138 RESID 242 (A): -4.321 0.157 0.809 0.721 0.682 0.872 RESID 243 (I): -0.783 0.273 -1.341 -1.505 0.672 0.661 RESID 244 (Q): 1.124 -0.276 -2.170 0.463 -0.982 -0.316 RESID 245 (K): 0.498 -0.358 -1.038 -1.006 0.560 -0.369 RESID 246 (R): -0.132 -0.387 ----- 1.746 2.524 0.154 RESID 249 (C): ----- -0.175 ----- -1.064 4.873 ----- RESID 250 (A): ----- -0.155 ----- -0.376 0.296 ----- RESID 251 (Y): -2.216 -0.280 0.342 0.265 -1.133 -1.062 RESID 252 (D): -0.356 0.400 ----- -2.301 -0.740 0.105 RESID 253 (K): -1.271 -0.135 1.150 1.363 ----- 0.246 RESID 254 (T): -1.613 0.587 0.872 -1.310 1.016 -0.235 RESID 255 (A): 1.376 -0.142 -0.187 0.476 0.304 -0.692 RESID 256 (L): -0.017 -0.128 0.082 -0.573 0.711 0.803 RESID 257 (A): 0.590 -0.113 0.090 -0.254 0.524 0.057 RESID 258 (L): -7.822 0.311 ----- -0.570 3.278 -0.409 RESID 259 (E): -1.013 0.114 0.328 -2.288 ----- 0.430 RESID 260 (V): 1.125 -0.930 0.487 1.563 -0.625 0.581 RESID 261 (G): -0.534 ----- 3.047 -0.646 ----- 0.093 RESID 262 (D): 2.922 -0.585 0.812 2.512 -1.969 0.183 RESID 263 (I): 0.698 0.168 -0.925 -0.212 -1.774 0.042 RESID 264 (V): 1.518 -0.031 0.926 -2.178 1.262 0.234 RESID 265 (K): -1.812 -0.588 0.272 0.163 -0.122 -0.075 RESID 266 (V): 2.113 -0.151 1.348 2.719 -4.176 0.491 RESID 267 (T): -0.568 -0.363 0.859 0.159 -2.003 0.855 RESID 268 (R): -2.340 -0.382 ----- 1.203 0.985 -0.146 RESID 269 (M): 1.919 ----- -0.851 ----- ----- -0.177 RESID 270 (N): -4.011 -0.240 -4.145 -0.668 0.845 -2.382 RESID 271 (I): 6.521 0.675 ----- -0.315 2.157 0.259 RESID 272 (N): ----- -0.239 -0.095 -0.356 -1.446 ----- RESID 273 (G): 0.128 ----- -0.810 -0.299 ----- -0.260 RESID 274 (Q): -1.383 0.399 -0.288 -0.864 5.184 0.752 RESID 275 (W): -0.037 -0.281 -2.843 1.654 0.502 -0.168 RESID 276 (E): -2.595 -0.427 0.975 -0.528 -0.249 -0.521 RESID 277 (G): -0.777 ----- -1.614 2.350 ----- 0.777 RESID 278 (E): -3.426 0.965 0.558 -1.031 2.646 0.617 RESID 279 (V): -3.882 0.097 -0.071 1.049 2.348 0.869 RESID 280 (N): 1.054 0.110 0.490 -8.931 0.643 -0.019 RESID 281 (G): -1.419 ----- 0.867 0.055 ----- -0.132 RESID 282 (R): 4.057 -0.010 0.781 0.340 0.388 0.387 RESID 283 (K): 0.786 0.169 ----- -0.792 2.959 0.036 RESID 284 (G): ----- ----- 0.126 1.073 ----- ----- RESID 285 (L): -2.296 0.089 2.381 -0.478 1.972 -0.109 RESID 286 (F): -2.308 -0.543 ----- 3.344 0.747 0.209 RESID 287 (P): ----- -0.411 ----- 1.039 0.309 ----- RESID 288 (F): ----- ----- -1.615 -1.510 -1.996 ----- RESID 289 (T): -2.820 -0.368 1.311 -1.538 1.642 -0.993 RESID 290 (H): -0.057 -0.586 1.007 0.457 -1.678 -0.068 RESID 291 (V): -2.616 0.085 -0.875 -0.996 0.338 0.010 RESID 292 (K): -0.988 0.141 0.488 0.120 0.008 0.522 RESID 293 (I): 2.342 -0.665 -1.366 0.477 1.006 0.246 RESID 294 (F): 2.725 0.058 3.304 -0.744 -0.001 -0.282 RESID 295 (D): 4.119 0.574 ----- -0.505 -3.093 0.087 RESID 296 (P): ----- 0.269 0.458 -1.339 -0.182 ----- RESID 297 (Q): 6.255 -0.127 ----- 0.174 -3.706 -0.258 RESID 299 (P): ----- ----- 1.649 0.644 1.282 ----- RESID 300 (D): -3.943 ----- -0.212 1.125 -2.002 0.136 RESID 301 (E): -1.075 ----- ----- -2.209 -0.549 -0.659 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 232 Average Difference: 0.153 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 198 Average Difference: -0.003 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 211 Average Difference: -0.141 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 2.122 ppm Count: 267 Average Difference: 0.305 +/- 2.104 ppm DATA CS_STAT_INFO CB RMS: 2.076 ppm Count: 242 Average Difference: -0.374 +/- 2.046 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 231 Average Difference: -0.108 +/- 0.570 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.823 -0.302 RESID 2 (S): CA 58.326 58.326 56.931 1.395 RESID 2 (S): CB 64.062 64.062 63.829 0.233 RESID 3 (S): HA 4.465 4.465 4.432 0.033 RESID 3 (S): C 173.887 173.887 174.484 -0.597 RESID 3 (S): CA 58.374 58.374 58.955 -0.581 RESID 3 (S): CB 63.920 63.920 63.827 0.093 RESID 4 (A): N 124.755 124.755 124.585 0.170 RESID 4 (A): HA 4.547 4.547 4.462 0.085 RESID 4 (A): CA 52.737 52.737 52.532 0.205 RESID 4 (A): CB 19.636 19.636 19.900 -0.264 RESID 4 (A): H 8.244 8.244 7.877 0.367 RESID 5 (R): N 120.383 120.383 126.391 -6.008 RESID 5 (R): HA 4.524 4.524 4.675 -0.151 RESID 5 (R): C 175.611 175.611 174.408 1.203 RESID 5 (R): CA 56.082 56.082 56.548 -0.466 RESID 5 (R): CB 30.695 30.695 32.080 -1.385 RESID 5 (R): H 8.727 8.727 8.912 -0.185 RESID 6 (F): N 115.159 115.159 119.238 -4.079 RESID 6 (F): HA 4.786 4.786 4.841 -0.055 RESID 6 (F): C 172.076 172.076 173.556 -1.480 RESID 6 (F): CA 56.640 56.640 56.253 0.387 RESID 6 (F): CB 40.378 40.378 39.998 0.380 RESID 6 (F): H 7.536 7.536 7.878 -0.342 RESID 7 (D): N 121.846 121.846 120.859 0.987 RESID 7 (D): HA 4.846 4.846 4.792 0.054 RESID 7 (D): CA 52.327 52.327 53.397 -1.069 RESID 7 (D): CB 41.298 41.298 42.191 -0.893 RESID 7 (D): H 9.062 9.062 8.873 0.189 RESID 8 (S): HA 3.950 3.950 4.563 -0.613 RESID 8 (S): C 174.705 174.705 174.089 0.616 RESID 8 (S): CA 61.937 61.937 59.525 2.412 RESID 8 (S): CB 62.260 62.260 63.856 -1.596 RESID 9 (S): N 114.373 114.373 116.193 -1.820 RESID 9 (S): HA 4.529 4.529 5.373 -0.844 RESID 9 (S): C 175.089 175.089 173.786 1.303 RESID 9 (S): CA 59.851 59.851 59.069 0.782 RESID 9 (S): CB 64.246 64.246 64.598 -0.352 RESID 9 (S): H 8.722 8.722 8.531 0.191 RESID 10 (D): N 121.818 121.818 124.281 -2.463 RESID 10 (D): HA 4.730 4.730 4.337 0.393 RESID 10 (D): C 174.455 174.455 177.375 -2.920 RESID 10 (D): CA 52.432 52.432 55.363 -2.931 RESID 10 (D): CB 39.607 39.607 40.625 -1.018 RESID 10 (D): H 7.600 7.600 8.366 -0.766 RESID 11 (R): N 125.238 125.238 121.443 3.795 RESID 11 (R): HA 1.936 1.936 3.043 -1.107 RESID 11 (R): C 176.916 176.916 177.137 -0.221 RESID 11 (R): CA 57.451 57.451 58.703 -1.252 RESID 11 (R): CB 43.014 43.014 28.487 14.527 RESID 11 (R): H 7.739 7.739 8.640 -0.901 RESID 12 (S): N 112.065 112.065 114.004 -1.939 RESID 12 (S): HA 4.695 4.695 4.476 0.219 RESID 12 (S): C 175.092 175.092 174.984 0.108 RESID 12 (S): CA 60.785 60.785 59.615 1.170 RESID 12 (S): CB 62.889 62.889 62.537 0.352 RESID 12 (S): H 7.888 7.888 7.908 -0.020 RESID 13 (A): N 122.249 122.249 124.283 -2.034 RESID 13 (A): HA 4.216 4.216 4.340 -0.124 RESID 13 (A): C 178.069 178.069 177.331 0.738 RESID 13 (A): CA 53.562 53.562 53.471 0.091 RESID 13 (A): CB 19.339 19.339 19.557 -0.218 RESID 13 (A): H 7.418 7.418 7.562 -0.144 RESID 14 (W): N 107.433 107.433 113.212 -5.779 RESID 14 (W): HA 4.785 4.785 4.672 0.113 RESID 14 (W): C 175.286 175.286 175.492 -0.206 RESID 14 (W): CA 55.212 55.212 56.348 -1.136 RESID 14 (W): CB 32.776 32.776 31.081 1.695 RESID 14 (W): H 6.273 6.273 7.386 -1.113 RESID 15 (Y): N 122.315 122.315 125.151 -2.836 RESID 15 (Y): HA 5.436 5.436 4.852 0.584 RESID 15 (Y): C 175.325 175.325 174.749 0.576 RESID 15 (Y): CA 56.609 56.609 59.258 -2.650 RESID 15 (Y): CB 36.940 36.940 37.932 -0.993 RESID 15 (Y): H 8.221 8.221 7.872 0.349 RESID 16 (M): N 126.031 126.031 128.273 -2.242 RESID 16 (M): HA 4.462 4.462 4.439 0.023 RESID 16 (M): CA 53.046 53.046 52.294 0.752 RESID 16 (M): CB 41.114 41.114 33.674 7.440 RESID 16 (M): H 8.989 8.989 8.494 0.495 RESID 17 (G): CA 45.803 45.803 45.397 0.406 RESID 18 (P): HA 4.675 4.675 4.531 0.144 RESID 18 (P): C 175.943 175.943 175.233 0.710 RESID 18 (P): CA 63.647 63.647 63.375 0.272 RESID 18 (P): CB 29.276 29.276 31.362 -2.086 RESID 19 (V): N 126.159 126.159 123.613 2.546 RESID 19 (V): HA 4.011 4.011 4.120 -0.109 RESID 19 (V): C 175.812 175.812 175.575 0.237 RESID 19 (V): CA 62.355 62.355 61.778 0.577 RESID 19 (V): CB 33.468 33.468 34.048 -0.580 RESID 19 (V): H 7.851 7.851 7.915 -0.064 RESID 20 (S): N 123.950 123.950 111.450 12.500 RESID 20 (S): HA 4.453 4.453 4.047 0.406 RESID 20 (S): CA 57.631 57.631 58.534 -0.903 RESID 20 (S): CB 65.951 65.951 63.031 2.920 RESID 20 (S): H 8.800 8.800 8.392 0.408 RESID 21 (R): N 123.461 123.461 121.670 1.791 RESID 21 (R): HA 3.489 3.489 3.949 -0.460 RESID 21 (R): C 178.164 178.164 178.572 -0.408 RESID 21 (R): CA 60.025 60.025 59.083 0.942 RESID 21 (R): CB 30.334 30.334 29.960 0.374 RESID 21 (R): H 9.307 9.307 8.828 0.479 RESID 22 (Q): N 116.591 116.591 119.040 -2.449 RESID 22 (Q): HA 4.008 4.008 4.073 -0.065 RESID 22 (Q): CA 59.095 59.095 58.628 0.467 RESID 22 (Q): CB 29.249 29.249 27.857 1.392 RESID 22 (Q): H 8.394 8.394 8.168 0.226 RESID 23 (E): N 122.191 122.191 120.304 1.887 RESID 23 (E): HA 4.037 4.037 4.031 0.006 RESID 23 (E): C 178.986 178.986 179.070 -0.084 RESID 23 (E): CA 59.081 59.081 58.518 0.563 RESID 23 (E): CB 31.896 31.896 29.087 2.809 RESID 23 (E): H 8.106 8.106 7.666 0.440 RESID 24 (A): N 121.964 121.964 121.190 0.774 RESID 24 (A): HA 3.762 3.762 3.981 -0.219 RESID 24 (A): C 178.653 178.653 179.641 -0.988 RESID 24 (A): CA 55.480 55.480 55.303 0.177 RESID 24 (A): CB 18.049 18.049 18.377 -0.328 RESID 24 (A): H 8.732 8.732 7.852 0.880 RESID 25 (Q): N 116.229 116.229 118.036 -1.807 RESID 25 (Q): HA 3.950 3.950 4.129 -0.179 RESID 25 (Q): C 177.442 177.442 178.867 -1.425 RESID 25 (Q): CA 59.651 59.651 58.345 1.306 RESID 25 (Q): CB 29.308 29.308 28.277 1.031 RESID 25 (Q): H 8.391 8.391 7.801 0.590 RESID 26 (T): N 115.105 115.105 115.353 -0.248 RESID 26 (T): HA 3.920 3.920 4.175 -0.255 RESID 26 (T): C 176.835 176.835 176.029 0.806 RESID 26 (T): CA 66.335 66.335 64.435 1.900 RESID 26 (T): CB 68.876 68.876 68.815 0.061 RESID 26 (T): H 8.223 8.223 7.940 0.283 RESID 27 (R): N 119.096 119.096 116.534 2.562 RESID 27 (R): HA 4.047 4.047 4.452 -0.405 RESID 27 (R): C 177.245 177.245 176.407 0.838 RESID 27 (R): CA 58.528 58.528 57.092 1.436 RESID 27 (R): CB 30.184 30.184 30.932 -0.748 RESID 27 (R): H 8.093 8.093 7.905 0.188 RESID 28 (L): N 114.602 114.602 119.355 -4.753 RESID 28 (L): HA 4.325 4.325 4.620 -0.295 RESID 28 (L): C 177.197 177.197 176.332 0.865 RESID 28 (L): CA 55.143 55.143 53.569 1.573 RESID 28 (L): CB 44.902 44.902 42.668 2.234 RESID 28 (L): H 7.438 7.438 7.482 -0.044 RESID 29 (Q): N 121.312 121.312 121.290 0.022 RESID 29 (Q): HA 3.856 3.856 4.421 -0.565 RESID 29 (Q): C 178.048 178.048 176.891 1.157 RESID 29 (Q): CA 57.691 57.691 55.243 2.448 RESID 29 (Q): CB 27.293 27.293 26.696 0.597 RESID 29 (Q): H 8.250 8.250 7.860 0.390 RESID 30 (G): N 116.768 116.768 114.702 2.066 RESID 30 (G): C 174.914 174.914 174.320 0.594 RESID 30 (G): CA 45.491 45.491 46.083 -0.592 RESID 30 (G): H 9.135 9.135 8.993 0.142 RESID 31 (Q): N 117.979 117.979 120.392 -2.413 RESID 31 (Q): HA 4.329 4.329 3.702 0.627 RESID 31 (Q): C 177.174 177.174 176.469 0.705 RESID 31 (Q): CA 53.910 53.910 58.389 -4.479 RESID 31 (Q): CB 29.574 29.574 27.989 1.585 RESID 31 (Q): H 7.695 7.695 8.141 -0.446 RESID 32 (R): N 123.918 123.918 118.991 4.927 RESID 32 (R): HA 3.940 3.940 4.357 -0.417 RESID 32 (R): C 175.810 175.810 175.829 -0.019 RESID 32 (R): CA 56.770 56.770 55.720 1.050 RESID 32 (R): CB 30.074 30.074 32.163 -2.089 RESID 32 (R): H 8.955 8.955 8.049 0.906 RESID 33 (H): N 122.248 122.248 115.196 7.052 RESID 33 (H): HA 4.627 4.627 4.331 0.296 RESID 33 (H): C 177.089 177.089 175.920 1.169 RESID 33 (H): CA 55.858 55.858 56.611 -0.752 RESID 33 (H): CB 28.648 28.648 29.110 -0.462 RESID 33 (H): H 8.302 8.302 8.153 0.149 RESID 34 (G): N 109.518 109.518 103.917 5.601 RESID 34 (G): C 176.730 176.730 173.723 3.007 RESID 34 (G): CA 45.967 45.967 45.660 0.307 RESID 34 (G): H 9.496 9.496 8.761 0.735 RESID 35 (M): N 125.193 125.193 120.833 4.360 RESID 35 (M): HA 5.750 5.750 5.680 0.070 RESID 35 (M): C 174.388 174.388 175.154 -0.766 RESID 35 (M): CA 55.762 55.762 55.691 0.071 RESID 35 (M): CB 32.706 32.706 33.918 -1.212 RESID 35 (M): H 8.359 8.359 7.343 1.016 RESID 36 (F): N 123.311 123.311 118.682 4.629 RESID 36 (F): HA 5.985 5.985 5.941 0.044 RESID 36 (F): C 172.140 172.140 173.000 -0.860 RESID 36 (F): CA 55.755 55.755 55.112 0.643 RESID 36 (F): CB 45.197 45.197 43.078 2.119 RESID 36 (F): H 8.261 8.261 8.554 -0.293 RESID 37 (L): N 114.652 114.652 115.349 -0.697 RESID 37 (L): HA 4.489 4.489 5.046 -0.557 RESID 37 (L): C 174.033 174.033 174.876 -0.843 RESID 37 (L): CA 55.382 55.382 54.564 0.818 RESID 37 (L): CB 44.791 44.791 45.667 -0.876 RESID 37 (L): H 9.292 9.292 8.691 0.601 RESID 38 (V): N 121.009 121.009 122.366 -1.357 RESID 38 (V): HA 5.504 5.504 4.630 0.874 RESID 38 (V): C 173.581 173.581 174.737 -1.156 RESID 38 (V): CA 61.316 61.316 61.657 -0.341 RESID 38 (V): CB 33.302 33.302 33.365 -0.063 RESID 38 (V): H 8.991 8.991 8.492 0.499 RESID 39 (R): N 124.863 124.863 127.439 -2.576 RESID 39 (R): HA 5.444 5.444 4.383 1.061 RESID 39 (R): C 175.772 175.772 174.367 1.405 RESID 39 (R): CA 52.558 52.558 52.958 -0.400 RESID 39 (R): CB 34.980 34.980 32.908 2.072 RESID 39 (R): H 9.569 9.569 8.031 1.538 RESID 40 (D): N 122.330 122.330 120.994 1.336 RESID 40 (D): HA 4.785 4.785 5.003 -0.218 RESID 40 (D): C 176.332 176.332 175.782 0.550 RESID 40 (D): CA 55.334 55.334 56.210 -0.876 RESID 40 (D): CB 40.650 40.650 41.053 -0.403 RESID 40 (D): H 8.413 8.413 8.322 0.091 RESID 41 (S): N 114.363 114.363 118.087 -3.724 RESID 41 (S): HA 4.506 4.506 4.527 -0.021 RESID 41 (S): CA 57.525 57.525 57.676 -0.151 RESID 41 (S): CB 63.706 63.706 64.291 -0.585 RESID 41 (S): H 7.791 7.791 8.319 -0.528 RESID 42 (S): N 126.932 126.932 120.406 6.526 RESID 42 (S): HA 4.410 4.410 4.501 -0.091 RESID 42 (S): CA 60.362 60.362 60.333 0.029 RESID 42 (S): CB 63.707 63.707 63.499 0.208 RESID 42 (S): H 10.519 10.519 8.779 1.740 RESID 43 (T): HA 4.097 4.097 4.332 -0.235 RESID 43 (T): CA 64.722 64.722 63.129 1.593 RESID 43 (T): CB 69.439 69.439 69.683 -0.244 RESID 44 (C): HA 5.100 5.100 4.996 0.104 RESID 44 (C): CA 51.779 51.779 55.115 -3.336 RESID 44 (C): CB 41.314 41.314 29.139 12.175 RESID 45 (P): HA 4.278 4.278 4.604 -0.326 RESID 45 (P): C 178.127 178.127 176.796 1.331 RESID 45 (P): CA 64.151 64.151 63.746 0.405 RESID 45 (P): CB 31.596 31.596 31.788 -0.192 RESID 46 (G): N 114.947 114.947 106.238 8.709 RESID 46 (G): C 174.701 174.701 173.628 1.073 RESID 46 (G): CA 45.225 45.225 44.698 0.527 RESID 46 (G): H 8.812 8.812 7.866 0.946 RESID 47 (D): N 120.862 120.862 119.656 1.206 RESID 47 (D): HA 5.235 5.235 4.957 0.278 RESID 47 (D): C 176.480 176.480 174.406 2.074 RESID 47 (D): CA 53.591 53.591 52.838 0.753 RESID 47 (D): CB 41.707 41.707 44.118 -2.411 RESID 47 (D): H 7.997 7.997 7.733 0.264 RESID 48 (Y): N 118.473 118.473 116.970 1.503 RESID 48 (Y): HA 5.431 5.431 5.443 -0.012 RESID 48 (Y): C 173.783 173.783 176.081 -2.298 RESID 48 (Y): CA 56.891 56.891 55.984 0.907 RESID 48 (Y): CB 43.274 43.274 42.517 0.757 RESID 48 (Y): H 8.892 8.892 9.299 -0.407 RESID 49 (V): N 119.105 119.105 119.207 -0.102 RESID 49 (V): HA 4.800 4.800 4.491 0.309 RESID 49 (V): C 174.397 174.397 174.331 0.066 RESID 49 (V): CA 61.439 61.439 62.377 -0.938 RESID 49 (V): CB 35.388 35.388 33.780 1.608 RESID 49 (V): H 9.661 9.661 8.733 0.928 RESID 50 (L): N 129.599 129.599 130.168 -0.569 RESID 50 (L): HA 5.033 5.033 5.173 -0.140 RESID 50 (L): C 175.001 175.001 175.825 -0.824 RESID 50 (L): CA 53.352 53.352 54.178 -0.826 RESID 50 (L): CB 44.062 44.062 42.157 1.905 RESID 50 (L): H 9.405 9.405 8.644 0.761 RESID 51 (S): N 126.895 126.895 124.264 2.631 RESID 51 (S): HA 5.731 5.731 5.269 0.462 RESID 51 (S): C 173.094 173.094 173.854 -0.760 RESID 51 (S): CA 58.834 58.834 57.591 1.243 RESID 51 (S): CB 64.977 64.977 64.103 0.874 RESID 51 (S): H 9.094 9.094 8.984 0.110 RESID 52 (V): N 121.777 121.777 125.892 -4.115 RESID 52 (V): HA 5.066 5.066 4.805 0.261 RESID 52 (V): C 174.573 174.573 174.235 0.338 RESID 52 (V): CA 59.535 59.535 60.697 -1.162 RESID 52 (V): CB 36.834 36.834 35.735 1.099 RESID 52 (V): H 8.816 8.816 8.940 -0.124 RESID 53 (S): N 120.489 120.489 120.844 -0.355 RESID 53 (S): HA 4.811 4.811 5.091 -0.280 RESID 53 (S): C 174.065 174.065 173.134 0.931 RESID 53 (S): CA 57.496 57.496 57.344 0.151 RESID 53 (S): CB 62.623 62.623 64.093 -1.470 RESID 53 (S): H 8.780 8.780 9.117 -0.337 RESID 54 (E): N 132.020 132.020 126.689 5.331 RESID 54 (E): HA 4.250 4.250 4.512 -0.262 RESID 54 (E): C 175.387 175.387 175.701 -0.314 RESID 54 (E): CA 56.999 56.999 56.005 0.994 RESID 54 (E): CB 32.556 32.556 34.073 -1.517 RESID 54 (E): H 8.472 8.472 8.478 -0.006 RESID 55 (N): N 126.517 126.517 119.620 6.897 RESID 55 (N): HA 4.220 4.220 4.267 -0.047 RESID 55 (N): C 174.546 174.546 174.616 -0.070 RESID 55 (N): CA 54.770 54.770 54.592 0.178 RESID 55 (N): CB 37.314 37.314 37.734 -0.420 RESID 55 (N): H 8.853 8.853 8.673 0.180 RESID 56 (S): N 112.009 112.009 107.489 4.520 RESID 56 (S): HA 4.334 4.334 4.044 0.290 RESID 56 (S): C 173.354 173.354 172.960 0.394 RESID 56 (S): CA 59.966 59.966 59.959 0.007 RESID 56 (S): CB 62.242 62.242 62.343 -0.101 RESID 56 (S): H 10.418 10.418 8.421 1.997 RESID 57 (R): N 121.764 121.764 115.951 5.813 RESID 57 (R): HA 5.167 5.167 4.679 0.488 RESID 57 (R): C 174.983 174.983 174.343 0.640 RESID 57 (R): CA 54.550 54.550 53.686 0.864 RESID 57 (R): CB 31.886 31.886 33.281 -1.395 RESID 57 (R): H 8.097 8.097 7.520 0.577 RESID 58 (V): N 121.866 121.866 123.027 -1.161 RESID 58 (V): HA 4.768 4.768 4.458 0.310 RESID 58 (V): C 175.388 175.388 174.835 0.553 RESID 58 (V): CA 61.818 61.818 61.298 0.520 RESID 58 (V): CB 34.135 34.135 31.346 2.789 RESID 58 (V): H 8.081 8.081 8.074 0.007 RESID 59 (S): N 124.445 124.445 121.568 2.877 RESID 59 (S): HA 4.462 4.462 4.148 0.314 RESID 59 (S): C 172.185 172.185 172.984 -0.799 RESID 59 (S): CA 56.629 56.629 57.811 -1.182 RESID 59 (S): CB 66.218 66.218 63.177 3.041 RESID 59 (S): H 9.082 9.082 8.338 0.744 RESID 60 (H): N 121.224 121.224 127.450 -6.226 RESID 60 (H): HA 4.885 4.885 4.538 0.347 RESID 60 (H): C 174.674 174.674 174.557 0.117 RESID 60 (H): CA 54.900 54.900 55.250 -0.350 RESID 60 (H): CB 32.331 32.331 29.359 2.972 RESID 60 (H): H 8.331 8.331 8.466 -0.135 RESID 61 (Y): N 124.780 124.780 125.965 -1.185 RESID 61 (Y): HA 4.655 4.655 4.776 -0.121 RESID 61 (Y): CA 57.409 57.409 56.801 0.608 RESID 61 (Y): CB 39.785 39.785 37.120 2.665 RESID 61 (Y): H 9.273 9.273 9.098 0.175 RESID 62 (I): HA 4.298 4.298 4.232 0.066 RESID 62 (I): C 174.817 174.817 175.307 -0.490 RESID 62 (I): CA 61.908 61.908 62.169 -0.261 RESID 62 (I): CB 38.321 38.321 38.499 -0.178 RESID 63 (I): N 128.552 128.552 127.381 1.171 RESID 63 (I): HA 4.788 4.788 4.649 0.139 RESID 63 (I): C 175.982 175.982 174.990 0.992 RESID 63 (I): CA 59.629 59.629 59.973 -0.344 RESID 63 (I): CB 39.747 39.747 39.172 0.575 RESID 63 (I): H 9.155 9.155 8.660 0.495 RESID 64 (N): N 123.240 123.240 127.296 -4.056 RESID 64 (N): HA 4.857 4.857 5.219 -0.362 RESID 64 (N): C 175.324 175.324 174.147 1.177 RESID 64 (N): CA 53.736 53.736 52.999 0.737 RESID 64 (N): CB 41.531 41.531 40.286 1.244 RESID 64 (N): H 9.379 9.379 9.003 0.376 RESID 65 (S): N 121.157 121.157 118.947 2.210 RESID 65 (S): HA 4.548 4.548 4.341 0.207 RESID 65 (S): C 174.328 174.328 174.380 -0.052 RESID 65 (S): CA 58.306 58.306 58.238 0.068 RESID 65 (S): CB 62.878 62.878 63.217 -0.339 RESID 65 (S): H 9.195 9.195 9.060 0.135 RESID 66 (L): N 127.417 127.417 129.021 -1.604 RESID 66 (L): HA 4.605 4.605 4.639 -0.034 RESID 66 (L): CA 52.888 52.888 52.436 0.452 RESID 66 (L): CB 41.799 41.799 41.517 0.282 RESID 66 (L): H 8.143 8.143 8.598 -0.456 RESID 68 (N): HA 4.386 4.386 4.674 -0.288 RESID 68 (N): C 174.487 174.487 175.108 -0.621 RESID 68 (N): CA 53.365 53.365 52.908 0.457 RESID 68 (N): CB 36.778 36.778 37.754 -0.976 RESID 69 (R): N 111.329 111.329 116.748 -5.419 RESID 69 (R): HA 3.876 3.876 3.683 0.193 RESID 69 (R): CA 57.393 57.393 57.273 0.121 RESID 69 (R): CB 26.665 26.665 27.952 -1.287 RESID 69 (R): H 8.191 8.191 8.017 0.174 RESID 70 (R): N 116.120 116.120 114.276 1.844 RESID 70 (R): HA 4.556 4.556 4.825 -0.269 RESID 70 (R): C 174.882 174.882 173.754 1.128 RESID 70 (R): CA 55.509 55.509 53.222 2.287 RESID 70 (R): CB 31.771 31.771 32.955 -1.184 RESID 70 (R): H 6.667 6.667 7.157 -0.490 RESID 71 (F): N 116.313 116.313 118.608 -2.295 RESID 71 (F): HA 5.540 5.540 5.465 0.075 RESID 71 (F): C 174.391 174.391 175.460 -1.069 RESID 71 (F): CA 57.528 57.528 56.592 0.936 RESID 71 (F): CB 44.115 44.115 41.997 2.118 RESID 71 (F): H 8.700 8.700 8.371 0.329 RESID 72 (K): N 122.770 122.770 126.300 -3.530 RESID 72 (K): HA 5.483 5.483 4.973 0.510 RESID 72 (K): C 173.923 173.923 175.455 -1.532 RESID 72 (K): CA 54.855 54.855 55.113 -0.258 RESID 72 (K): CB 37.710 37.710 34.779 2.930 RESID 72 (K): H 9.138 9.138 8.785 0.353 RESID 73 (I): N 124.576 124.576 129.996 -5.420 RESID 73 (I): HA 4.955 4.955 4.598 0.357 RESID 73 (I): C 175.728 175.728 176.391 -0.663 RESID 73 (I): CA 58.935 58.935 60.831 -1.896 RESID 73 (I): CB 40.965 40.965 37.404 3.561 RESID 73 (I): H 8.826 8.826 8.778 0.048 RESID 74 (G): N 118.718 118.718 118.966 -0.248 RESID 74 (G): C 174.436 174.436 174.104 0.332 RESID 74 (G): CA 47.401 47.401 46.855 0.547 RESID 74 (G): H 9.317 9.317 8.681 0.636 RESID 75 (D): N 125.691 125.691 121.751 3.940 RESID 75 (D): HA 4.713 4.713 4.816 -0.103 RESID 75 (D): C 175.841 175.841 175.412 0.429 RESID 75 (D): CA 53.815 53.815 54.422 -0.607 RESID 75 (D): CB 41.288 41.288 43.006 -1.718 RESID 75 (D): H 8.665 8.665 8.677 -0.012 RESID 76 (Q): N 120.368 120.368 120.308 0.060 RESID 76 (Q): C 173.630 173.630 174.511 -0.881 RESID 76 (Q): CA 54.254 54.254 55.639 -1.385 RESID 76 (Q): CB 31.248 31.248 29.485 1.763 RESID 76 (Q): H 8.289 8.289 7.949 0.340 RESID 77 (E): N 120.435 120.435 122.183 -1.748 RESID 77 (E): C 175.484 175.484 174.767 0.717 RESID 77 (E): CA 54.203 54.203 55.134 -0.931 RESID 77 (E): CB 33.141 33.141 30.723 2.418 RESID 77 (E): H 7.732 7.732 8.251 -0.519 RESID 78 (F): N 117.911 117.911 123.247 -5.336 RESID 78 (F): HA 4.659 4.659 4.733 -0.074 RESID 78 (F): C 175.673 175.673 175.671 0.002 RESID 78 (F): CA 57.160 57.160 56.407 0.753 RESID 78 (F): CB 45.405 45.405 41.996 3.409 RESID 78 (F): H 9.235 9.235 8.445 0.790 RESID 79 (D): N 119.296 119.296 117.826 1.470 RESID 79 (D): HA 4.462 4.462 4.772 -0.310 RESID 79 (D): C 174.482 174.482 175.548 -1.066 RESID 79 (D): CA 56.629 56.629 55.303 1.325 RESID 79 (D): CB 41.697 41.697 41.392 0.305 RESID 79 (D): H 9.187 9.187 8.916 0.271 RESID 80 (H): N 107.631 107.631 113.578 -5.947 RESID 80 (H): HA 5.022 5.022 5.235 -0.213 RESID 80 (H): C 174.626 174.626 175.374 -0.748 RESID 80 (H): CA 54.223 54.223 54.609 -0.387 RESID 80 (H): CB 32.205 32.205 31.745 0.460 RESID 80 (H): H 7.200 7.200 7.150 0.050 RESID 81 (L): N 120.710 120.710 121.459 -0.749 RESID 81 (L): HA 3.804 3.804 4.167 -0.363 RESID 81 (L): CA 58.709 58.709 59.230 -0.521 RESID 81 (L): CB 39.646 39.646 40.306 -0.660 RESID 81 (L): H 8.886 8.886 9.134 -0.248 RESID 82 (P): HA 4.020 4.020 4.054 -0.034 RESID 82 (P): C 175.619 175.619 177.225 -1.606 RESID 82 (P): CA 67.025 67.025 64.823 2.202 RESID 82 (P): CB 30.962 30.962 30.662 0.300 RESID 83 (A): N 124.281 124.281 119.619 4.662 RESID 83 (A): HA 4.019 4.019 4.342 -0.323 RESID 83 (A): C 179.709 179.709 178.319 1.390 RESID 83 (A): CA 54.985 54.985 53.507 1.478 RESID 83 (A): CB 18.425 18.425 18.352 0.072 RESID 83 (A): H 8.527 8.527 7.429 1.098 RESID 84 (L): N 122.960 122.960 115.885 7.075 RESID 84 (L): HA 1.917 1.917 2.700 -0.783 RESID 84 (L): C 177.652 177.652 177.870 -0.218 RESID 84 (L): CA 58.261 58.261 56.778 1.483 RESID 84 (L): CB 42.544 42.544 41.023 1.521 RESID 84 (L): H 6.982 6.982 7.060 -0.078 RESID 85 (L): N 117.940 117.940 118.315 -0.375 RESID 85 (L): HA 3.463 3.463 3.796 -0.333 RESID 85 (L): C 178.809 178.809 178.009 0.800 RESID 85 (L): CA 57.522 57.522 57.688 -0.166 RESID 85 (L): CB 41.242 41.242 41.404 -0.162 RESID 85 (L): H 7.773 7.773 7.365 0.408 RESID 86 (E): N 115.762 115.762 116.609 -0.847 RESID 86 (E): HA 3.540 3.540 4.004 -0.464 RESID 86 (E): C 180.228 180.228 177.652 2.576 RESID 86 (E): CA 58.943 58.943 58.198 0.745 RESID 86 (E): CB 29.561 29.561 29.706 -0.145 RESID 86 (E): H 8.300 8.300 7.719 0.581 RESID 87 (F): N 121.135 121.135 120.229 0.906 RESID 87 (F): HA 4.122 4.122 4.202 -0.080 RESID 87 (F): C 179.497 179.497 176.382 3.115 RESID 87 (F): CA 62.090 62.090 59.574 2.516 RESID 87 (F): CB 40.103 40.103 39.828 0.276 RESID 87 (F): H 7.717 7.717 7.078 0.639 RESID 88 (Y): N 116.579 116.579 116.836 -0.257 RESID 88 (Y): HA 4.933 4.933 4.256 0.677 RESID 88 (Y): C 174.799 174.799 176.725 -1.926 RESID 88 (Y): CA 61.333 61.333 57.863 3.470 RESID 88 (Y): CB 36.539 36.539 36.497 0.042 RESID 88 (Y): H 7.478 7.478 7.823 -0.345 RESID 89 (K): N 117.737 117.737 120.330 -2.593 RESID 89 (K): HA 4.466 4.466 3.968 0.498 RESID 89 (K): C 178.417 178.417 177.365 1.052 RESID 89 (K): CA 59.486 59.486 58.737 0.749 RESID 89 (K): CB 34.523 34.523 31.576 2.947 RESID 89 (K): H 7.505 7.505 7.350 0.155 RESID 90 (I): N 110.972 110.972 112.026 -1.054 RESID 90 (I): HA 4.181 4.181 4.120 0.061 RESID 90 (I): C 174.571 174.571 175.396 -0.825 RESID 90 (I): CA 60.516 60.516 62.000 -1.484 RESID 90 (I): CB 39.979 39.979 38.757 1.222 RESID 90 (I): H 6.710 6.710 6.995 -0.285 RESID 91 (H): N 119.479 119.479 119.642 -0.163 RESID 91 (H): HA 4.357 4.357 4.601 -0.244 RESID 91 (H): C 172.751 172.751 174.074 -1.323 RESID 91 (H): CA 55.066 55.066 54.482 0.584 RESID 91 (H): CB 29.756 29.756 30.639 -0.883 RESID 91 (H): H 7.460 7.460 7.113 0.347 RESID 92 (Y): N 117.642 117.642 126.173 -8.531 RESID 92 (Y): HA 4.131 4.131 4.525 -0.394 RESID 92 (Y): C 177.348 177.348 176.067 1.281 RESID 92 (Y): CA 58.627 58.627 58.274 0.353 RESID 92 (Y): CB 39.481 39.481 36.185 3.296 RESID 92 (Y): H 8.067 8.067 9.226 -1.159 RESID 93 (L): N 123.560 123.560 123.681 -0.121 RESID 93 (L): HA 4.104 4.104 3.728 0.376 RESID 93 (L): C 175.610 175.610 178.201 -2.591 RESID 93 (L): CA 56.381 56.381 57.984 -1.603 RESID 93 (L): CB 38.896 38.896 41.795 -2.899 RESID 93 (L): H 7.907 7.907 8.068 -0.161 RESID 94 (D): N 118.194 118.194 113.719 4.475 RESID 94 (D): HA 4.940 4.940 4.991 -0.051 RESID 94 (D): C 176.123 176.123 177.005 -0.882 RESID 94 (D): CA 56.235 56.235 55.614 0.621 RESID 94 (D): CB 42.078 42.078 42.397 -0.319 RESID 94 (D): H 8.640 8.640 7.724 0.916 RESID 95 (T): N 105.073 105.073 111.050 -5.977 RESID 95 (T): HA 4.318 4.318 4.354 -0.036 RESID 95 (T): C 174.685 174.685 173.493 1.192 RESID 95 (T): CA 60.756 60.756 62.992 -2.236 RESID 95 (T): CB 71.058 71.058 69.459 1.599 RESID 95 (T): H 8.576 8.576 8.144 0.432 RESID 96 (T): N 116.817 116.817 114.514 2.303 RESID 96 (T): HA 5.129 5.129 5.112 0.017 RESID 96 (T): C 172.464 172.464 173.324 -0.860 RESID 96 (T): CA 60.762 60.762 59.582 1.180 RESID 96 (T): CB 71.425 71.425 70.310 1.115 RESID 96 (T): H 8.205 8.205 7.700 0.505 RESID 97 (T): N 114.324 114.324 112.098 2.226 RESID 97 (T): HA 5.128 5.128 4.629 0.499 RESID 97 (T): C 175.480 175.480 174.570 0.910 RESID 97 (T): CA 60.233 60.233 59.281 0.952 RESID 97 (T): CB 70.415 70.415 70.954 -0.539 RESID 97 (T): H 7.128 7.128 8.063 -0.935 RESID 98 (L): N 116.674 116.674 121.520 -4.846 RESID 98 (L): HA 4.075 4.075 4.059 0.016 RESID 98 (L): C 177.892 177.892 176.539 1.353 RESID 98 (L): CA 59.597 59.597 55.524 4.073 RESID 98 (L): CB 41.172 41.172 40.709 0.464 RESID 98 (L): H 8.743 8.743 7.934 0.809 RESID 99 (I): N 122.988 122.988 123.415 -0.427 RESID 99 (I): HA 4.415 4.415 4.467 -0.052 RESID 99 (I): C 175.055 175.055 175.898 -0.843 RESID 99 (I): CA 62.183 62.183 61.398 0.785 RESID 99 (I): CB 40.252 40.252 39.330 0.922 RESID 99 (I): H 8.998 8.998 8.070 0.928 RESID 100 (E): N 114.067 114.067 115.738 -1.671 RESID 100 (E): CA 52.910 52.910 53.507 -0.597 RESID 100 (E): CB 31.155 31.155 31.374 -0.219 RESID 100 (E): H 7.332 7.332 8.344 -1.012 RESID 101 (P): HA 4.952 4.952 4.373 0.579 RESID 101 (P): C 175.976 175.976 175.740 0.236 RESID 101 (P): CA 53.312 53.312 61.762 -8.450 RESID 101 (P): CB 31.598 31.598 32.697 -1.099 RESID 102 (A): N 125.968 125.968 122.313 3.655 RESID 102 (A): HA 4.516 4.516 4.534 -0.018 RESID 102 (A): CA 49.852 49.852 49.708 0.144 RESID 102 (A): CB 17.766 17.766 18.619 -0.853 RESID 102 (A): H 8.232 8.232 7.744 0.488 RESID 103 (P): HA 4.283 4.283 4.477 -0.194 RESID 103 (P): CA 62.435 62.435 62.831 -0.396 RESID 103 (P): CB 32.145 32.145 32.539 -0.394 RESID 104 (R): HA 4.004 4.004 4.561 -0.557 RESID 104 (R): CA 56.660 56.660 55.337 1.323 RESID 106 (P): C 174.587 174.587 175.592 -1.005 RESID 106 (P): CA 57.867 57.867 62.782 -4.915 RESID 106 (P): CB 31.942 31.942 32.782 -0.840 RESID 107 (S): N 121.280 121.280 116.508 4.772 RESID 107 (S): CA 61.772 61.772 58.424 3.348 RESID 107 (S): CB 63.234 63.234 63.033 0.201 RESID 107 (S): H 8.132 8.132 8.535 -0.403 RESID 109 (P): C 177.129 177.129 176.215 0.914 RESID 109 (P): CA 62.638 62.638 62.808 -0.170 RESID 109 (P): CB 30.970 30.970 32.355 -1.385 RESID 110 (M): N 120.772 120.772 123.493 -2.721 RESID 110 (M): C 176.892 176.892 177.997 -1.105 RESID 110 (M): CA 55.310 55.310 54.869 0.441 RESID 110 (M): CB 32.202 32.202 35.376 -3.174 RESID 110 (M): H 8.430 8.430 8.520 -0.090 RESID 111 (G): N 110.158 110.158 108.523 1.635 RESID 111 (G): C 177.430 177.430 174.092 3.338 RESID 111 (G): CA 44.951 44.951 45.320 -0.369 RESID 111 (G): H 8.384 8.384 8.678 -0.294 RESID 112 (S): N 116.762 116.762 112.887 3.875 RESID 112 (S): CA 55.948 55.948 58.311 -2.363 RESID 112 (S): CB 62.745 62.745 63.558 -0.813 RESID 112 (S): H 8.161 8.161 7.797 0.364 RESID 113 (V): C 176.083 176.083 176.600 -0.517 RESID 114 (S): N 119.151 119.151 123.411 -4.260 RESID 114 (S): C 173.638 173.638 173.801 -0.163 RESID 114 (S): CA 58.005 58.005 58.427 -0.422 RESID 114 (S): CB 63.169 63.169 62.167 1.002 RESID 114 (S): H 8.319 8.319 8.791 -0.472 RESID 115 (A): N 126.914 126.914 122.952 3.962 RESID 115 (A): CA 51.561 51.561 49.700 1.861 RESID 115 (A): CB 17.714 17.714 20.338 -2.624 RESID 115 (A): H 8.197 8.197 7.110 1.087 RESID 119 (P): C 177.065 177.065 177.614 -0.549 RESID 120 (T): N 113.976 113.976 108.454 5.522 RESID 120 (T): C 174.461 174.461 173.030 1.431 RESID 120 (T): CA 61.215 61.215 63.268 -2.053 RESID 120 (T): CB 69.508 69.508 70.720 -1.212 RESID 120 (T): H 8.138 8.138 8.084 0.054 RESID 121 (A): N 125.859 125.859 122.069 3.790 RESID 121 (A): CA 52.281 52.281 51.636 0.644 RESID 121 (A): CB 18.623 18.623 20.733 -2.110 RESID 121 (A): H 8.272 8.272 7.805 0.467 RESID 122 (E): C 176.316 176.316 177.179 -0.863 RESID 123 (D): N 120.448 120.448 119.632 0.816 RESID 123 (D): C 175.906 175.906 174.679 1.227 RESID 123 (D): CA 54.167 54.167 56.535 -2.368 RESID 123 (D): CB 40.695 40.695 40.505 0.190 RESID 123 (D): H 8.181 8.181 8.799 -0.618 RESID 124 (N): N 118.207 118.207 120.492 -2.285 RESID 124 (N): C 174.851 174.851 174.213 0.638 RESID 124 (N): CA 52.771 52.771 52.569 0.202 RESID 124 (N): CB 38.304 38.304 40.377 -2.073 RESID 124 (N): H 8.307 8.307 8.504 -0.197 RESID 125 (L): N 121.311 121.311 123.236 -1.925 RESID 125 (L): C 175.750 175.750 175.587 0.163 RESID 125 (L): CA 54.428 54.428 55.413 -0.984 RESID 125 (L): CB 41.350 41.350 41.219 0.131 RESID 125 (L): H 7.747 7.747 8.395 -0.648 RESID 126 (E): N 122.485 122.485 118.970 3.515 RESID 126 (E): C 174.008 174.008 174.200 -0.192 RESID 126 (E): CA 54.855 54.855 56.298 -1.443 RESID 126 (E): CB 30.472 30.472 31.088 -0.616 RESID 126 (E): H 8.453 8.453 7.903 0.550 RESID 127 (Y): N 122.713 122.713 119.676 3.037 RESID 127 (Y): C 176.859 176.859 174.812 2.047 RESID 127 (Y): CA 56.528 56.528 58.111 -1.583 RESID 127 (Y): CB 40.982 40.982 40.901 0.081 RESID 127 (Y): H 8.469 8.469 8.425 0.044 RESID 128 (V): N 112.432 112.432 122.170 -9.738 RESID 128 (V): C 173.150 173.150 174.511 -1.361 RESID 128 (V): CA 57.940 57.940 60.525 -2.585 RESID 128 (V): CB 34.935 34.935 37.045 -2.110 RESID 128 (V): H 9.078 9.078 8.710 0.368 RESID 129 (R): N 120.373 120.373 120.786 -0.413 RESID 129 (R): C 176.539 176.539 175.347 1.192 RESID 129 (R): CA 52.534 52.534 54.380 -1.846 RESID 129 (R): CB 32.942 32.942 33.474 -0.532 RESID 129 (R): H 9.010 9.010 9.492 -0.482 RESID 130 (T): N 116.637 116.637 114.642 1.995 RESID 130 (T): CA 60.618 60.618 61.533 -0.915 RESID 130 (T): CB 69.170 69.170 70.275 -1.105 RESID 130 (T): H 9.045 9.045 8.277 0.768 RESID 131 (L): N 122.910 122.910 121.848 1.062 RESID 131 (L): C 175.269 175.269 176.862 -1.593 RESID 131 (L): CA 55.122 55.122 55.156 -0.034 RESID 131 (L): CB 43.108 43.108 43.053 0.055 RESID 131 (L): H 9.224 9.224 8.638 0.586 RESID 132 (Y): N 112.885 112.885 117.881 -4.996 RESID 132 (Y): C 173.818 173.818 175.467 -1.649 RESID 132 (Y): CA 54.230 54.230 58.948 -4.718 RESID 132 (Y): CB 42.672 42.672 40.109 2.563 RESID 132 (Y): H 7.284 7.284 7.589 -0.305 RESID 133 (D): N 118.003 118.003 118.283 -0.280 RESID 133 (D): C 175.779 175.779 174.274 1.505 RESID 133 (D): CA 54.351 54.351 55.672 -1.321 RESID 133 (D): CB 41.241 41.241 40.737 0.504 RESID 133 (D): H 8.399 8.399 8.147 0.252 RESID 134 (F): N 121.081 121.081 123.687 -2.606 RESID 134 (F): CA 52.552 52.552 56.273 -3.720 RESID 134 (F): CB 41.217 41.217 42.289 -1.072 RESID 134 (F): H 8.797 8.797 8.492 0.305 RESID 136 (G): C 171.616 171.616 175.004 -3.388 RESID 137 (N): N 119.394 119.394 117.604 1.790 RESID 137 (N): C 174.500 174.500 174.040 0.460 RESID 137 (N): CA 44.670 44.670 54.722 -10.052 RESID 137 (N): H 9.477 9.477 8.304 1.173 RESID 138 (D): N 120.608 120.608 118.936 1.672 RESID 138 (D): C 176.987 176.987 174.665 2.322 RESID 138 (D): CA 52.992 52.992 53.291 -0.299 RESID 138 (D): H 8.216 8.216 7.773 0.443 RESID 139 (A): N 124.371 124.371 120.732 3.639 RESID 139 (A): C 178.472 178.472 177.585 0.887 RESID 139 (A): CA 54.513 54.513 53.387 1.126 RESID 139 (A): CB 18.045 18.045 19.775 -1.730 RESID 139 (A): H 8.565 8.565 8.512 0.053 RESID 140 (E): N 115.022 115.022 115.597 -0.575 RESID 140 (E): C 177.027 177.027 175.111 1.916 RESID 140 (E): CA 56.181 56.181 56.292 -0.111 RESID 140 (E): CB 28.619 28.619 30.391 -1.772 RESID 140 (E): H 8.616 8.616 8.585 0.031 RESID 141 (D): N 121.913 121.913 120.914 0.999 RESID 141 (D): C 175.923 175.923 174.370 1.553 RESID 141 (D): CA 54.736 54.736 53.617 1.119 RESID 141 (D): CB 41.305 41.305 43.203 -1.898 RESID 141 (D): H 7.636 7.636 7.878 -0.242 RESID 142 (L): N 127.651 127.651 126.283 1.368 RESID 142 (L): CA 50.955 50.955 52.381 -1.426 RESID 142 (L): CB 42.343 42.343 43.658 -1.315 RESID 142 (L): H 9.479 9.479 7.908 1.571 RESID 143 (P): C 177.924 177.924 175.952 1.972 RESID 144 (F): N 114.483 114.483 121.858 -7.375 RESID 144 (F): C 175.055 175.055 174.271 0.784 RESID 144 (F): CA 55.543 55.543 55.276 0.267 RESID 144 (F): CB 40.581 40.581 41.153 -0.572 RESID 144 (F): H 8.637 8.637 7.923 0.714 RESID 145 (K): N 121.342 121.342 119.856 1.486 RESID 145 (K): C 176.925 176.925 178.000 -1.075 RESID 145 (K): CA 53.043 53.043 54.264 -1.221 RESID 145 (K): CB 33.804 33.804 35.400 -1.596 RESID 145 (K): H 9.418 9.418 8.969 0.449 RESID 146 (K): N 123.378 123.378 119.227 4.151 RESID 146 (K): CA 57.883 57.883 57.050 0.833 RESID 146 (K): CB 32.008 32.008 32.273 -0.265 RESID 146 (K): H 9.002 9.002 8.922 0.080 RESID 147 (G): C 174.315 174.315 173.786 0.529 RESID 148 (E): N 121.392 121.392 120.875 0.517 RESID 148 (E): C 174.998 174.998 175.243 -0.245 RESID 148 (E): CA 56.867 56.867 54.246 2.621 RESID 148 (E): CB 31.649 31.649 31.532 0.117 RESID 148 (E): H 7.937 7.937 7.902 0.035 RESID 149 (I): N 120.124 120.124 121.832 -1.708 RESID 149 (I): C 176.647 176.647 175.158 1.489 RESID 149 (I): CA 58.621 58.621 59.577 -0.956 RESID 149 (I): CB 36.952 36.952 37.681 -0.729 RESID 149 (I): H 8.346 8.346 8.600 -0.254 RESID 150 (L): N 126.950 126.950 124.657 2.293 RESID 150 (L): CA 51.967 51.967 52.527 -0.560 RESID 150 (L): CB 44.182 44.182 45.372 -1.190 RESID 150 (L): H 8.988 8.988 9.089 -0.101 RESID 151 (V): C 175.670 175.670 175.460 0.210 RESID 152 (I): N 124.997 124.997 128.225 -3.228 RESID 152 (I): CA 58.331 58.331 59.390 -1.059 RESID 152 (I): CB 34.093 34.093 34.678 -0.585 RESID 152 (I): H 8.673 8.673 8.943 -0.270 RESID 153 (I): N 124.710 124.710 127.406 -2.696 RESID 153 (I): C 176.264 176.264 175.372 0.892 RESID 154 (E): N 117.398 117.398 116.857 0.541 RESID 154 (E): C 173.959 173.959 174.497 -0.538 RESID 154 (E): CA 55.289 55.289 55.149 0.140 RESID 154 (E): CB 32.842 32.842 31.950 0.892 RESID 154 (E): H 7.818 7.818 8.178 -0.360 RESID 155 (K): N 121.130 121.130 124.250 -3.120 RESID 155 (K): CA 53.022 53.022 52.877 0.145 RESID 155 (K): CB 32.663 32.663 32.989 -0.326 RESID 155 (K): H 8.654 8.654 9.044 -0.390 RESID 157 (E): C 175.190 175.190 175.486 -0.296 RESID 157 (E): CA 53.785 53.785 54.383 -0.598 RESID 157 (E): CB 32.685 32.685 31.507 1.178 RESID 158 (E): N 117.425 117.425 119.849 -2.424 RESID 158 (E): C 178.600 178.600 177.992 0.608 RESID 158 (E): CA 59.044 59.044 59.083 -0.039 RESID 158 (E): CB 29.706 29.706 30.143 -0.437 RESID 158 (E): H 8.678 8.678 8.657 0.021 RESID 159 (Q): N 110.925 110.925 117.687 -6.762 RESID 159 (Q): C 175.539 175.539 174.818 0.721 RESID 159 (Q): CA 54.942 54.942 57.765 -2.823 RESID 159 (Q): CB 28.572 28.572 29.071 -0.499 RESID 159 (Q): H 8.483 8.483 8.683 -0.200 RESID 160 (W): N 120.171 120.171 118.274 1.897 RESID 160 (W): C 173.444 173.444 175.069 -1.625 RESID 160 (W): CA 56.175 56.175 55.574 0.601 RESID 160 (W): CB 31.796 31.796 31.333 0.463 RESID 160 (W): H 6.826 6.826 7.389 -0.563 RESID 161 (W): N 120.687 120.687 122.700 -2.013 RESID 161 (W): C 174.736 174.736 176.109 -1.373 RESID 161 (W): CA 51.889 51.889 53.985 -2.096 RESID 161 (W): CB 32.772 32.772 30.980 1.792 RESID 161 (W): H 8.462 8.462 8.948 -0.486 RESID 162 (S): N 115.691 115.691 119.955 -4.264 RESID 162 (S): C 174.320 174.320 173.577 0.743 RESID 162 (S): CA 57.011 57.011 58.682 -1.671 RESID 162 (S): CB 63.948 63.948 62.948 1.000 RESID 162 (S): H 8.830 8.830 8.977 -0.147 RESID 163 (A): N 130.630 130.630 128.618 2.012 RESID 163 (A): CA 50.029 50.029 49.818 0.211 RESID 163 (A): CB 25.500 25.500 22.436 3.064 RESID 163 (A): H 9.585 9.585 8.902 0.683 RESID 164 (R): N 117.526 117.526 118.988 -1.462 RESID 164 (R): C 176.719 176.719 175.918 0.801 RESID 164 (R): CA 52.975 52.975 53.978 -1.003 RESID 164 (R): CB 34.260 34.260 31.945 2.314 RESID 164 (R): H 9.097 9.097 8.502 0.595 RESID 165 (N): N 123.935 123.935 121.439 2.496 RESID 165 (N): C 178.484 178.484 176.800 1.684 RESID 165 (N): CA 50.332 50.332 53.146 -2.814 RESID 165 (N): CB 39.487 39.487 40.115 -0.628 RESID 165 (N): H 8.756 8.756 8.554 0.202 RESID 166 (K): N 118.464 118.464 124.379 -5.915 RESID 166 (K): C 176.967 176.967 177.078 -0.111 RESID 166 (K): CA 58.430 58.430 59.068 -0.638 RESID 166 (K): CB 30.918 30.918 32.487 -1.569 RESID 166 (K): H 8.915 8.915 8.357 0.558 RESID 167 (D): N 118.138 118.138 116.322 1.816 RESID 167 (D): C 176.464 176.464 176.057 0.407 RESID 167 (D): CA 54.212 54.212 53.910 0.302 RESID 167 (D): CB 41.178 41.178 41.524 -0.346 RESID 167 (D): H 7.508 7.508 8.249 -0.741 RESID 168 (G): N 107.901 107.901 108.306 -0.405 RESID 168 (G): C 173.613 173.613 173.147 0.466 RESID 168 (G): CA 44.783 44.783 44.709 0.074 RESID 168 (G): H 8.173 8.173 7.853 0.320 RESID 169 (R): N 124.324 124.324 118.318 6.006 RESID 169 (R): CA 56.106 56.106 55.531 0.575 RESID 169 (R): CB 29.648 29.648 32.149 -2.501 RESID 169 (R): H 7.998 7.998 7.652 0.346 RESID 170 (V): C 177.590 177.590 175.429 2.161 RESID 171 (G): N 112.582 112.582 111.129 1.453 RESID 171 (G): C 170.991 170.991 172.505 -1.514 RESID 171 (G): CA 45.361 45.361 44.929 0.432 RESID 171 (G): H 9.013 9.013 8.776 0.237 RESID 172 (M): N 117.368 117.368 120.729 -3.361 RESID 172 (M): C 177.921 177.921 176.757 1.164 RESID 172 (M): CA 53.536 53.536 57.206 -3.670 RESID 172 (M): CB 30.838 30.838 33.412 -2.574 RESID 172 (M): H 8.885 8.885 8.667 0.218 RESID 173 (I): N 113.130 113.130 118.337 -5.207 RESID 173 (I): CA 56.284 56.284 57.785 -1.502 RESID 173 (I): CB 40.870 40.870 40.368 0.502 RESID 173 (I): H 9.704 9.704 9.373 0.331 RESID 174 (P): C 176.714 176.714 177.832 -1.118 RESID 174 (P): CA 66.290 66.290 61.106 5.184 RESID 174 (P): CB 28.993 28.993 30.910 -1.917 RESID 175 (V): N 128.066 128.066 123.853 4.213 RESID 175 (V): CA 59.356 59.356 67.750 -8.394 RESID 175 (V): H 7.327 7.327 7.636 -0.309 RESID 176 (P): C 176.351 176.351 176.958 -0.607 RESID 177 (Y): N 115.756 115.756 114.845 0.911 RESID 177 (Y): C 175.011 175.011 175.067 -0.056 RESID 177 (Y): CA 56.756 56.756 57.135 -0.379 RESID 177 (Y): CB 37.507 37.507 39.291 -1.784 RESID 177 (Y): H 7.784 7.784 7.592 0.192 RESID 178 (V): N 111.428 111.428 113.429 -2.001 RESID 178 (V): C 173.417 173.417 174.928 -1.511 RESID 178 (V): CA 58.307 58.307 58.717 -0.410 RESID 178 (V): CB 34.602 34.602 34.969 -0.367 RESID 178 (V): H 7.801 7.801 7.645 0.156 RESID 179 (E): N 118.581 118.581 120.721 -2.140 RESID 179 (E): C 175.225 175.225 175.167 0.058 RESID 179 (E): CA 53.114 53.114 53.852 -0.738 RESID 179 (E): CB 32.712 32.712 34.217 -1.505 RESID 179 (E): H 8.819 8.819 9.081 -0.262 RESID 180 (K): N 124.167 124.167 120.969 3.198 RESID 180 (K): C 176.303 176.303 176.575 -0.272 RESID 180 (K): CA 57.318 57.318 55.368 1.950 RESID 180 (K): CB 31.675 31.675 32.880 -1.206 RESID 180 (K): H 8.775 8.775 8.612 0.163 RESID 181 (L): N 125.157 125.157 124.865 0.292 RESID 181 (L): C 176.462 176.462 176.794 -0.332 RESID 181 (L): CA 54.470 54.470 57.152 -2.682 RESID 181 (L): CB 41.625 41.625 42.599 -0.974 RESID 181 (L): H 8.084 8.084 8.426 -0.342 RESID 182 (V): N 123.167 123.167 115.176 7.991 RESID 182 (V): C 175.983 175.983 174.833 1.150 RESID 182 (V): CA 61.613 61.613 62.033 -0.420 RESID 182 (V): CB 32.085 32.085 31.179 0.906 RESID 182 (V): H 8.345 8.345 7.812 0.533 RESID 183 (R): N 125.775 125.775 129.123 -3.348 RESID 183 (R): CA 57.801 57.801 56.299 1.502 RESID 183 (R): CB 30.091 30.091 32.239 -2.148 RESID 183 (R): H 8.530 8.530 8.462 0.068 RESID 184 (S): C 173.239 173.239 173.390 -0.151 RESID 185 (S): N 116.511 116.511 117.533 -1.022 RESID 185 (S): CA 58.428 58.428 56.483 1.945 RESID 185 (S): CB 69.737 69.737 64.171 5.566 RESID 185 (S): H 7.944 7.944 7.600 0.344 RESID 190 (H): C 176.953 176.953 174.180 2.773 RESID 190 (H): CA 54.229 54.229 55.465 -1.236 RESID 190 (H): CB 35.112 35.112 29.892 5.220 RESID 191 (G): N 109.491 109.491 113.919 -4.428 RESID 191 (G): C 172.295 172.295 173.892 -1.597 RESID 191 (G): CA 45.227 45.227 45.357 -0.130 RESID 191 (G): H 8.719 8.719 7.827 0.892 RESID 192 (N): N 118.700 118.700 119.523 -0.823 RESID 192 (N): HA 4.312 4.312 4.864 -0.551 RESID 192 (N): C 176.369 176.369 174.225 2.144 RESID 192 (N): CA 57.787 57.787 53.316 4.471 RESID 192 (N): H 7.508 7.508 8.310 -0.802 RESID 193 (R): N 120.743 120.743 125.236 -4.493 RESID 193 (R): H 9.032 9.032 8.289 0.743 RESID 197 (S): HA 4.388 4.388 4.505 -0.117 RESID 197 (S): C 174.133 174.133 173.465 0.668 RESID 197 (S): CA 58.128 58.128 58.455 -0.327 RESID 197 (S): CB 62.966 62.966 61.740 1.226 RESID 198 (Y): N 121.435 121.435 120.793 0.642 RESID 198 (Y): HA 4.543 4.543 4.666 -0.123 RESID 198 (Y): C 176.230 176.230 175.720 0.510 RESID 198 (Y): CA 57.536 57.536 56.608 0.928 RESID 198 (Y): CB 38.279 38.279 39.308 -1.029 RESID 198 (Y): H 8.071 8.071 7.563 0.508 RESID 199 (G): N 110.039 110.039 109.358 0.681 RESID 199 (G): C 173.475 173.475 173.337 0.138 RESID 199 (G): CA 44.805 44.805 45.028 -0.223 RESID 199 (G): H 8.162 8.162 8.832 -0.670 RESID 200 (I): N 121.530 121.530 117.670 3.860 RESID 200 (I): CA 58.102 58.102 58.136 -0.035 RESID 200 (I): CB 37.760 37.760 39.022 -1.262 RESID 200 (I): H 7.851 7.851 7.722 0.129 RESID 201 (P): C 176.485 176.485 176.320 0.165 RESID 201 (P): CA 53.893 53.893 62.589 -8.696 RESID 201 (P): CB 29.042 29.042 32.208 -3.166 RESID 202 (E): N 122.468 122.468 124.800 -2.332 RESID 202 (E): CA 62.490 62.490 53.289 9.201 RESID 202 (E): CB 31.170 31.170 29.694 1.476 RESID 202 (E): H 8.328 8.328 8.528 -0.200 RESID 203 (P): CA 62.803 62.803 63.133 -0.330 RESID 203 (P): CB 31.220 31.220 32.312 -1.091 RESID 204 (A): N 123.251 123.251 126.684 -3.433 RESID 204 (A): HA 4.180 4.180 4.176 0.004 RESID 204 (A): CA 52.124 52.124 52.733 -0.609 RESID 204 (A): CB 18.892 18.892 19.132 -0.240 RESID 204 (A): H 8.308 8.308 8.558 -0.250 RESID 205 (H): N 117.874 117.874 118.715 -0.841 RESID 205 (H): C 173.282 173.282 173.810 -0.528 RESID 205 (H): H 8.045 8.045 8.213 -0.168 RESID 206 (A): N 125.519 125.519 127.435 -1.916 RESID 206 (A): HA 4.204 4.204 4.539 -0.335 RESID 206 (A): CA 40.196 40.196 52.009 -11.813 RESID 206 (A): CB 19.407 19.407 19.932 -0.525 RESID 206 (A): H 8.061 8.061 8.412 -0.351 RESID 207 (Y): N 120.381 120.381 117.028 3.353 RESID 207 (Y): HA 4.570 4.570 4.124 0.446 RESID 207 (Y): CA 52.572 52.572 57.627 -5.055 RESID 207 (Y): CB 41.333 41.333 37.639 3.694 RESID 207 (Y): H 8.199 8.199 8.393 -0.194 RESID 208 (A): HA 4.281 4.281 4.432 -0.151 RESID 208 (A): C 177.736 177.736 176.187 1.549 RESID 208 (A): CA 52.084 52.084 52.785 -0.701 RESID 208 (A): CB 18.999 18.999 19.800 -0.801 RESID 209 (Q): N 119.295 119.295 118.946 0.349 RESID 209 (Q): CA 61.474 61.474 53.996 7.478 RESID 209 (Q): CB 32.039 32.039 28.547 3.492 RESID 209 (Q): H 8.125 8.125 8.199 -0.074 RESID 210 (P): HA 4.395 4.395 4.360 0.035 RESID 210 (P): CA 62.584 62.584 63.077 -0.493 RESID 211 (Q): HA 4.377 4.377 4.129 0.248 RESID 211 (Q): CA 55.859 55.859 57.326 -1.467 RESID 211 (Q): CB 29.577 29.577 29.133 0.444 RESID 212 (T): C 176.551 176.551 174.928 1.623 RESID 212 (T): CB 69.890 69.890 69.100 0.790 RESID 213 (T): N 108.487 108.487 121.287 -12.800 RESID 213 (T): CA 61.236 61.236 62.896 -1.660 RESID 213 (T): CB 69.091 69.091 69.345 -0.254 RESID 213 (T): H 8.243 8.243 8.817 -0.574 RESID 214 (T): N 119.445 119.445 116.351 3.094 RESID 214 (T): CA 59.425 59.425 61.948 -2.523 RESID 214 (T): CB 69.251 69.251 69.109 0.142 RESID 214 (T): H 8.188 8.188 8.120 0.068 RESID 215 (P): HA 4.361 4.361 4.461 -0.100 RESID 215 (P): C 175.422 175.422 176.102 -0.680 RESID 215 (P): CA 63.320 63.320 62.617 0.703 RESID 215 (P): CB 31.918 31.918 32.200 -0.282 RESID 216 (L): N 121.602 121.602 125.176 -3.574 RESID 216 (L): CA 52.203 52.203 52.432 -0.229 RESID 216 (L): CB 42.451 42.451 41.903 0.548 RESID 216 (L): H 7.891 7.891 8.234 -0.343 RESID 217 (P): HA 4.398 4.398 4.334 0.064 RESID 217 (P): C 176.577 176.577 176.180 0.397 RESID 217 (P): CA 62.984 62.984 63.893 -0.909 RESID 217 (P): CB 32.056 32.056 32.220 -0.164 RESID 218 (A): N 124.087 124.087 121.578 2.509 RESID 218 (A): HA 4.309 4.309 4.452 -0.143 RESID 218 (A): C 177.844 177.844 176.412 1.432 RESID 218 (A): CA 52.379 52.379 51.951 0.428 RESID 218 (A): CB 19.133 19.133 20.266 -1.133 RESID 218 (A): H 8.261 8.261 7.553 0.708 RESID 219 (V): N 118.942 118.942 123.517 -4.575 RESID 219 (V): HA 4.142 4.142 4.093 0.049 RESID 219 (V): CA 62.102 62.102 62.173 -0.071 RESID 219 (V): CB 32.923 32.923 31.633 1.290 RESID 219 (V): H 8.049 8.049 8.252 -0.203 RESID 220 (S): N 119.207 119.207 124.313 -5.106 RESID 220 (S): HA 4.436 4.436 4.583 -0.147 RESID 220 (S): CA 57.813 57.813 58.008 -0.195 RESID 220 (S): CB 63.375 63.375 64.196 -0.821 RESID 220 (S): H 8.275 8.275 8.408 -0.133 RESID 221 (G): N 110.973 110.973 107.522 3.451 RESID 221 (G): C 173.962 173.962 173.868 0.094 RESID 221 (G): CA 45.286 45.286 44.407 0.879 RESID 221 (G): H 8.374 8.374 8.315 0.059 RESID 222 (S): N 115.516 115.516 116.894 -1.378 RESID 222 (S): HA 4.763 4.763 4.535 0.228 RESID 222 (S): CA 56.407 56.407 56.599 -0.192 RESID 222 (S): CB 63.993 63.993 63.215 0.778 RESID 222 (S): H 8.155 8.155 8.220 -0.065 RESID 223 (P): HA 4.417 4.417 4.358 0.059 RESID 223 (P): CA 63.805 63.805 62.926 0.879 RESID 223 (P): CB 32.090 32.090 32.220 -0.130 RESID 224 (G): N 109.149 109.149 110.443 -1.294 RESID 224 (G): C 173.813 173.813 173.796 0.017 RESID 224 (G): CA 44.512 44.512 44.949 -0.437 RESID 224 (G): H 8.376 8.376 8.449 -0.073 RESID 225 (A): N 123.599 123.599 125.910 -2.311 RESID 225 (A): C 177.341 177.341 178.128 -0.787 RESID 225 (A): CA 51.878 51.878 52.149 -0.271 RESID 225 (A): CB 19.169 19.169 19.296 -0.127 RESID 225 (A): H 7.959 7.959 8.835 -0.876 RESID 226 (A): N 123.218 123.218 124.057 -0.839 RESID 226 (A): HA 4.350 4.350 4.601 -0.251 RESID 226 (A): C 177.520 177.520 176.527 0.993 RESID 226 (A): CA 52.535 52.535 51.409 1.126 RESID 226 (A): CB 19.171 19.171 17.987 1.184 RESID 226 (A): H 8.169 8.169 8.016 0.153 RESID 227 (I): N 120.086 120.086 118.298 1.788 RESID 227 (I): HA 4.201 4.201 4.526 -0.325 RESID 227 (I): C 174.814 174.814 175.799 -0.985 RESID 227 (I): CA 60.929 60.929 61.407 -0.478 RESID 227 (I): CB 38.872 38.872 38.152 0.720 RESID 227 (I): H 8.037 8.037 8.155 -0.118 RESID 228 (T): N 117.224 117.224 121.739 -4.515 RESID 228 (T): HA 4.203 4.203 4.571 -0.368 RESID 228 (T): CA 57.108 57.108 60.890 -3.782 RESID 228 (T): CB 69.945 69.945 69.514 0.430 RESID 228 (T): H 7.775 7.775 8.411 -0.636 RESID 229 (P): HA 4.750 4.750 4.786 -0.036 RESID 229 (P): CA 62.480 62.480 62.218 0.263 RESID 229 (P): CB 33.995 33.995 32.731 1.264 RESID 230 (L): N 123.629 123.629 121.182 2.447 RESID 230 (L): CA 53.076 53.076 52.747 0.329 RESID 230 (L): CB 40.608 40.608 40.648 -0.039 RESID 230 (L): H 8.453 8.453 8.294 0.159 RESID 231 (P): HA 4.412 4.412 4.592 -0.180 RESID 231 (P): C 176.571 176.571 176.198 0.373 RESID 231 (P): CA 63.225 63.225 62.043 1.182 RESID 231 (P): CB 31.191 31.191 32.524 -1.333 RESID 232 (S): N 115.169 115.169 116.817 -1.648 RESID 232 (S): HA 4.450 4.450 4.479 -0.029 RESID 232 (S): CA 58.604 58.604 59.163 -0.559 RESID 232 (S): CB 63.962 63.962 62.974 0.988 RESID 232 (S): H 8.280 8.280 8.345 -0.065 RESID 233 (T): N 115.155 115.155 118.963 -3.808 RESID 233 (T): HA 4.351 4.351 4.107 0.244 RESID 233 (T): C 177.237 177.237 174.492 2.745 RESID 233 (T): CA 61.939 61.939 62.699 -0.760 RESID 233 (T): CB 68.986 68.986 69.302 -0.316 RESID 233 (T): H 8.096 8.096 8.497 -0.401 RESID 234 (Q): N 122.040 122.040 119.336 2.704 RESID 234 (Q): HA 4.681 4.681 4.079 0.602 RESID 234 (Q): C 176.177 176.177 175.209 0.968 RESID 234 (Q): CA 55.861 55.861 56.294 -0.433 RESID 234 (Q): CB 28.583 28.583 27.626 0.957 RESID 234 (Q): H 8.256 8.256 8.164 0.092 RESID 235 (N): N 119.506 119.506 119.873 -0.367 RESID 235 (N): HA 4.775 4.775 4.660 0.115 RESID 235 (N): C 174.974 174.974 175.571 -0.597 RESID 235 (N): CA 53.191 53.191 53.621 -0.430 RESID 235 (N): CB 38.511 38.511 39.894 -1.383 RESID 235 (N): H 8.346 8.346 8.525 -0.179 RESID 236 (G): N 109.378 109.378 108.260 1.118 RESID 236 (G): CA 44.023 44.023 44.737 -0.714 RESID 236 (G): H 7.939 7.939 7.520 0.419 RESID 237 (P): HA 4.336 4.336 4.516 -0.180 RESID 237 (P): C 175.942 175.942 175.633 0.309 RESID 237 (P): CA 62.797 62.797 62.520 0.277 RESID 237 (P): CB 27.421 27.421 31.630 -4.209 RESID 238 (V): N 120.535 120.535 125.220 -4.685 RESID 238 (V): HA 4.195 4.195 4.285 -0.090 RESID 238 (V): C 173.775 173.775 174.301 -0.526 RESID 238 (V): CA 61.173 61.173 61.132 0.041 RESID 238 (V): CB 38.328 38.328 35.274 3.054 RESID 238 (V): H 7.986 7.986 8.625 -0.639 RESID 239 (F): N 123.522 123.522 126.201 -2.679 RESID 239 (F): HA 5.539 5.539 4.891 0.648 RESID 239 (F): C 174.207 174.207 174.551 -0.344 RESID 239 (F): CA 56.993 56.993 56.569 0.424 RESID 239 (F): CB 41.743 41.743 40.032 1.712 RESID 239 (F): H 8.927 8.927 8.794 0.133 RESID 240 (A): N 120.871 120.871 127.296 -6.425 RESID 240 (A): HA 5.352 5.352 5.351 0.001 RESID 240 (A): C 174.639 174.639 175.865 -1.226 RESID 240 (A): CA 49.736 49.736 50.223 -0.487 RESID 240 (A): CB 23.480 23.480 21.920 1.560 RESID 240 (A): H 9.398 9.398 9.048 0.350 RESID 241 (K): N 121.227 121.227 126.566 -5.339 RESID 241 (K): HA 5.373 5.373 5.275 0.098 RESID 241 (K): C 176.772 176.772 176.146 0.626 RESID 241 (K): CA 53.128 53.128 54.898 -1.770 RESID 241 (K): CB 34.850 34.850 34.642 0.208 RESID 241 (K): H 8.947 8.947 8.734 0.213 RESID 242 (A): N 126.833 126.833 130.625 -3.792 RESID 242 (A): HA 4.764 4.764 4.653 0.111 RESID 242 (A): C 178.506 178.506 178.173 0.333 RESID 242 (A): CA 52.788 52.788 52.096 0.692 RESID 242 (A): CB 19.084 19.084 18.913 0.171 RESID 242 (A): H 9.373 9.373 8.506 0.867 RESID 243 (I): N 118.731 118.731 119.924 -1.193 RESID 243 (I): HA 4.454 4.454 4.141 0.313 RESID 243 (I): C 174.773 174.773 175.860 -1.087 RESID 243 (I): CA 60.613 60.613 62.379 -1.766 RESID 243 (I): CB 39.232 39.232 38.237 0.995 RESID 243 (I): H 8.933 8.933 8.598 0.335 RESID 244 (Q): N 121.616 121.616 118.295 3.321 RESID 244 (Q): HA 4.283 4.283 4.642 -0.359 RESID 244 (Q): C 172.815 172.815 174.201 -1.386 RESID 244 (Q): CA 54.750 54.750 54.237 0.513 RESID 244 (Q): CB 31.469 31.469 31.546 -0.076 RESID 244 (Q): H 7.438 7.438 7.745 -0.307 RESID 245 (K): N 124.215 124.215 118.975 5.240 RESID 245 (K): HA 3.962 3.962 4.429 -0.467 RESID 245 (K): C 175.679 175.679 176.021 -0.342 RESID 245 (K): CA 56.413 56.413 56.041 0.372 RESID 245 (K): CB 32.847 32.847 33.683 -0.836 RESID 245 (K): H 8.318 8.318 8.598 -0.280 RESID 246 (R): N 127.327 127.327 119.842 7.485 RESID 246 (R): HA 4.221 4.221 4.635 -0.414 RESID 246 (R): CA 56.279 56.279 56.602 -0.323 RESID 246 (R): CB 32.987 32.987 33.196 -0.209 RESID 246 (R): H 9.248 9.248 8.891 0.357 RESID 249 (C): HA 4.260 4.260 4.404 -0.144 RESID 249 (C): CA 55.886 55.886 56.583 -0.696 RESID 249 (C): CB 34.146 34.146 29.331 4.815 RESID 250 (A): HA 3.926 3.926 4.069 -0.143 RESID 250 (A): CA 54.344 54.344 54.831 -0.487 RESID 250 (A): CB 18.342 18.342 18.317 0.025 RESID 251 (Y): N 110.618 110.618 112.158 -1.540 RESID 251 (Y): HA 4.489 4.489 4.954 -0.465 RESID 251 (Y): C 175.286 175.286 174.926 0.360 RESID 251 (Y): CA 56.137 56.137 54.885 1.252 RESID 251 (Y): CB 37.203 37.203 37.962 -0.759 RESID 251 (Y): H 7.037 7.037 7.841 -0.804 RESID 252 (D): N 121.835 121.835 122.980 -1.145 RESID 252 (D): HA 4.763 4.763 4.657 0.106 RESID 252 (D): CA 52.351 52.351 53.896 -1.545 RESID 252 (D): CB 39.995 39.995 41.017 -1.022 RESID 252 (D): H 7.339 7.339 7.363 -0.024 RESID 253 (K): N 123.177 123.177 125.208 -2.031 RESID 253 (K): HA 4.270 4.270 4.560 -0.290 RESID 253 (K): C 177.724 177.724 177.479 0.245 RESID 253 (K): CA 57.036 57.036 55.521 1.515 RESID 253 (K): H 8.396 8.396 7.881 0.515 RESID 254 (T): N 108.317 108.317 113.728 -5.411 RESID 254 (T): HA 4.517 4.517 3.820 0.697 RESID 254 (T): C 174.012 174.012 173.505 0.507 RESID 254 (T): CA 61.036 61.036 63.157 -2.121 RESID 254 (T): CB 69.307 69.307 67.529 1.778 RESID 254 (T): H 8.217 8.217 8.947 -0.730 RESID 255 (A): N 124.762 124.762 122.580 2.182 RESID 255 (A): HA 4.524 4.524 4.732 -0.208 RESID 255 (A): C 176.630 176.630 175.859 0.771 RESID 255 (A): CA 51.352 51.352 51.036 0.316 RESID 255 (A): CB 20.135 20.135 20.421 -0.286 RESID 255 (A): H 7.096 7.096 7.606 -0.510 RESID 256 (L): N 124.379 124.379 120.477 3.902 RESID 256 (L): HA 4.328 4.328 4.638 -0.310 RESID 256 (L): C 176.007 176.007 175.698 0.309 RESID 256 (L): CA 53.502 53.502 53.468 0.034 RESID 256 (L): CB 44.665 44.665 44.738 -0.073 RESID 256 (L): H 8.889 8.889 7.788 1.101 RESID 257 (A): N 129.619 129.619 127.318 2.301 RESID 257 (A): HA 4.445 4.445 4.537 -0.092 RESID 257 (A): C 176.813 176.813 176.404 0.409 RESID 257 (A): CA 51.179 51.179 51.564 -0.385 RESID 257 (A): CB 18.973 18.973 18.616 0.357 RESID 257 (A): H 8.529 8.529 8.308 0.221 RESID 258 (L): N 119.300 119.300 125.693 -6.393 RESID 258 (L): HA 4.782 4.782 4.671 0.111 RESID 258 (L): CA 53.259 53.259 54.093 -0.834 RESID 258 (L): CB 45.972 45.972 44.974 0.998 RESID 258 (L): H 8.505 8.505 8.933 -0.428 RESID 259 (E): N 123.919 123.919 121.817 2.102 RESID 259 (E): HA 4.516 4.516 4.637 -0.121 RESID 259 (E): C 175.795 175.795 175.713 0.082 RESID 259 (E): CA 52.896 52.896 53.991 -1.095 RESID 259 (E): H 8.943 8.943 8.560 0.383 RESID 260 (V): N 122.122 122.122 120.433 1.689 RESID 260 (V): HA 2.923 2.923 3.890 -0.967 RESID 260 (V): C 177.964 177.964 177.080 0.884 RESID 260 (V): CA 65.417 65.417 63.925 1.492 RESID 260 (V): CB 30.668 30.668 31.434 -0.766 RESID 260 (V): H 8.956 8.956 8.486 0.470 RESID 261 (G): N 116.009 116.009 116.291 -0.282 RESID 261 (G): C 176.288 176.288 174.324 1.964 RESID 261 (G): CA 44.210 44.210 44.858 -0.647 RESID 261 (G): H 8.799 8.799 9.137 -0.338 RESID 262 (D): N 121.945 121.945 121.466 0.479 RESID 262 (D): HA 4.423 4.423 5.006 -0.583 RESID 262 (D): C 175.381 175.381 175.138 0.243 RESID 262 (D): CA 55.243 55.243 53.389 1.854 RESID 262 (D): CB 41.819 41.819 42.919 -1.099 RESID 262 (D): H 8.180 8.180 7.812 0.368 RESID 263 (I): N 121.452 121.452 120.507 0.945 RESID 263 (I): HA 4.707 4.707 4.656 0.051 RESID 263 (I): C 174.996 174.996 175.946 -0.950 RESID 263 (I): CA 59.289 59.289 59.176 0.113 RESID 263 (I): CB 36.987 36.987 38.385 -1.398 RESID 263 (I): H 8.460 8.460 8.326 0.134 RESID 264 (V): N 128.756 128.756 128.998 -0.242 RESID 264 (V): HA 4.309 4.309 4.075 0.234 RESID 264 (V): C 175.486 175.486 175.001 0.485 RESID 264 (V): CA 59.091 59.091 61.604 -2.513 RESID 264 (V): CB 34.541 34.541 31.733 2.808 RESID 264 (V): H 9.479 9.479 9.242 0.237 RESID 265 (K): N 128.101 128.101 130.013 -1.912 RESID 265 (K): HA 4.342 4.342 4.228 0.114 RESID 265 (K): C 175.531 175.531 175.273 0.258 RESID 265 (K): CA 55.620 55.620 55.460 0.160 RESID 265 (K): CB 33.149 33.149 32.455 0.694 RESID 265 (K): H 8.715 8.715 8.549 0.166 RESID 266 (V): N 129.537 129.537 128.064 1.473 RESID 266 (V): HA 4.333 4.333 4.349 -0.016 RESID 266 (V): C 176.166 176.166 175.139 1.027 RESID 266 (V): CA 63.339 63.339 61.278 2.062 RESID 266 (V): CB 30.712 30.712 34.466 -3.754 RESID 266 (V): H 9.073 9.073 8.627 0.446 RESID 267 (T): N 120.020 120.020 120.840 -0.820 RESID 267 (T): HA 4.189 4.189 4.435 -0.246 RESID 267 (T): C 176.054 176.054 173.928 2.126 RESID 267 (T): CA 62.204 62.204 63.449 -1.245 RESID 267 (T): CB 68.200 68.200 70.193 -1.993 RESID 267 (T): H 9.130 9.130 8.281 0.849 RESID 268 (R): N 120.839 120.839 120.969 -0.130 RESID 268 (R): HA 4.236 4.236 4.689 -0.453 RESID 268 (R): CA 56.321 56.321 54.858 1.463 RESID 268 (R): CB 33.049 33.049 32.541 0.508 RESID 268 (R): H 7.631 7.631 7.433 0.198 RESID 269 (M): N 125.443 125.443 123.459 1.984 RESID 269 (M): C 174.392 174.392 174.898 -0.506 RESID 269 (M): H 8.532 8.532 8.430 0.102 RESID 270 (N): N 119.125 119.125 123.804 -4.679 RESID 270 (N): HA 4.546 4.546 4.828 -0.282 RESID 270 (N): C 172.133 172.133 176.342 -4.209 RESID 270 (N): CA 53.639 53.639 52.342 1.298 RESID 270 (N): CB 39.845 39.845 38.968 0.877 RESID 270 (N): H 6.631 6.631 8.806 -2.175 RESID 271 (I): N 122.532 122.532 123.859 -1.327 RESID 271 (I): HA 4.417 4.417 3.807 0.610 RESID 271 (I): CA 63.348 63.348 62.757 0.591 RESID 271 (I): CB 38.198 38.198 37.189 1.009 RESID 271 (I): H 8.565 8.565 8.896 -0.331 RESID 272 (N): HA 4.527 4.527 4.575 -0.048 RESID 272 (N): C 176.259 176.259 176.115 0.144 RESID 272 (N): CA 53.225 53.225 54.652 -1.427 RESID 272 (N): CB 37.565 37.565 38.995 -1.430 RESID 273 (G): N 107.043 107.043 105.942 1.101 RESID 273 (G): C 173.216 173.216 172.424 0.792 RESID 273 (G): CA 45.299 45.299 45.105 0.194 RESID 273 (G): H 8.086 8.086 8.105 -0.019 RESID 274 (Q): N 120.624 120.624 121.730 -1.106 RESID 274 (Q): HA 4.551 4.551 4.342 0.209 RESID 274 (Q): C 175.039 175.039 175.644 -0.605 RESID 274 (Q): CA 54.556 54.556 54.599 -0.043 RESID 274 (Q): CB 33.698 33.698 28.218 5.481 RESID 274 (Q): H 8.045 8.045 8.003 0.042 RESID 275 (W): N 125.596 125.596 125.386 0.210 RESID 275 (W): HA 4.588 4.588 4.761 -0.173 RESID 275 (W): C 172.832 172.832 175.764 -2.932 RESID 275 (W): CA 55.296 55.296 54.041 1.255 RESID 275 (W): CB 31.393 31.393 30.539 0.854 RESID 275 (W): H 8.484 8.484 8.106 0.378 RESID 276 (E): N 119.012 119.012 120.253 -1.241 RESID 276 (E): HA 5.190 5.190 5.274 -0.084 RESID 276 (E): C 176.553 176.553 176.470 0.083 RESID 276 (E): CA 54.288 54.288 55.644 -1.356 RESID 276 (E): CB 32.851 32.851 31.416 1.435 RESID 276 (E): H 8.643 8.643 8.495 0.148 RESID 277 (G): N 111.364 111.364 111.747 -0.383 RESID 277 (G): C 170.707 170.707 172.465 -1.758 RESID 277 (G): CA 46.723 46.723 43.730 2.993 RESID 277 (G): H 9.072 9.072 8.860 0.212 RESID 278 (E): N 117.733 117.733 124.183 -6.450 RESID 278 (E): HA 5.748 5.748 4.894 0.854 RESID 278 (E): C 176.051 176.051 175.205 0.846 RESID 278 (E): CA 53.620 53.620 55.217 -1.597 RESID 278 (E): CB 33.742 33.742 31.261 2.481 RESID 278 (E): H 8.810 8.810 8.384 0.426 RESID 279 (V): N 123.834 123.834 126.634 -2.800 RESID 279 (V): HA 4.404 4.404 4.361 0.043 RESID 279 (V): C 175.289 175.289 175.972 -0.683 RESID 279 (V): CA 61.166 61.166 60.018 1.148 RESID 279 (V): CB 34.123 34.123 32.762 1.361 RESID 279 (V): H 8.887 8.887 8.887 0.000 RESID 280 (N): N 126.025 126.025 126.695 -0.670 RESID 280 (N): HA 4.435 4.435 4.421 0.014 RESID 280 (N): C 175.205 175.205 175.238 -0.033 RESID 280 (N): CA 45.615 45.615 53.597 -7.982 RESID 280 (N): CB 37.386 37.386 38.059 -0.672 RESID 280 (N): H 9.322 9.322 9.304 0.018 RESID 281 (G): N 104.588 104.588 103.530 1.058 RESID 281 (G): C 173.944 173.944 173.427 0.517 RESID 281 (G): CA 45.224 45.224 44.914 0.310 RESID 281 (G): H 8.768 8.768 8.307 0.461 RESID 282 (R): N 122.567 122.567 121.563 1.004 RESID 282 (R): HA 4.559 4.559 4.579 -0.020 RESID 282 (R): C 174.350 174.350 174.173 0.177 RESID 282 (R): CA 54.933 54.933 54.901 0.031 RESID 282 (R): CB 31.765 31.765 32.560 -0.795 RESID 282 (R): H 8.149 8.149 7.680 0.469 RESID 283 (K): N 121.565 121.565 128.871 -7.306 RESID 283 (K): HA 5.584 5.584 5.495 0.089 RESID 283 (K): CA 54.143 54.143 55.223 -1.080 RESID 283 (K): CB 36.040 36.040 34.447 1.593 RESID 283 (K): H 8.424 8.424 8.676 -0.252 RESID 284 (G): C 173.006 173.006 172.500 0.506 RESID 284 (G): CA 45.886 45.886 44.716 1.170 RESID 285 (L): N 119.673 119.673 121.580 -1.907 RESID 285 (L): HA 5.718 5.718 5.617 0.101 RESID 285 (L): C 178.657 178.657 176.367 2.290 RESID 285 (L): CA 53.656 53.656 54.486 -0.831 RESID 285 (L): CB 44.813 44.813 42.951 1.862 RESID 285 (L): H 8.734 8.734 8.737 -0.003 RESID 286 (F): N 118.785 118.785 120.684 -1.899 RESID 286 (F): HA 4.521 4.521 5.049 -0.528 RESID 286 (F): CA 57.592 57.592 54.515 3.077 RESID 286 (F): CB 40.669 40.669 40.031 0.638 RESID 286 (F): H 9.120 9.120 8.865 0.255 RESID 287 (P): HA 4.385 4.385 4.339 0.046 RESID 287 (P): CA 62.814 62.814 61.574 1.240 RESID 287 (P): CB 32.133 32.133 31.942 0.192 RESID 288 (F): C 174.837 174.837 176.544 -1.707 RESID 288 (F): CA 59.020 59.020 59.452 -0.431 RESID 288 (F): CB 34.987 34.987 37.044 -2.057 RESID 289 (T): N 107.865 107.865 110.972 -3.107 RESID 289 (T): HA 3.589 3.589 4.062 -0.473 RESID 289 (T): C 176.125 176.125 174.905 1.220 RESID 289 (T): CA 62.243 62.243 64.102 -1.859 RESID 289 (T): CB 69.365 69.365 67.844 1.521 RESID 289 (T): H 6.453 6.453 7.841 -1.388 RESID 290 (H): N 119.462 119.462 118.943 0.519 RESID 290 (H): HA 4.196 4.196 4.817 -0.621 RESID 290 (H): C 175.165 175.165 173.623 1.542 RESID 290 (H): CA 57.635 57.635 56.402 1.233 RESID 290 (H): CB 29.840 29.840 32.010 -2.170 RESID 290 (H): H 7.835 7.835 7.877 -0.042 RESID 291 (V): N 110.050 110.050 112.863 -2.813 RESID 291 (V): HA 5.445 5.445 5.193 0.252 RESID 291 (V): C 173.386 173.386 174.787 -1.401 RESID 291 (V): CA 57.794 57.794 58.668 -0.874 RESID 291 (V): CB 35.784 35.784 35.145 0.639 RESID 291 (V): H 7.562 7.562 7.374 0.188 RESID 292 (K): N 119.445 119.445 120.940 -1.495 RESID 292 (K): HA 4.857 4.857 4.742 0.115 RESID 292 (K): C 176.512 176.512 175.581 0.931 RESID 292 (K): CA 54.647 54.647 54.656 -0.008 RESID 292 (K): CB 35.665 35.665 36.147 -0.482 RESID 292 (K): H 8.753 8.753 8.546 0.207 RESID 293 (I): N 128.707 128.707 125.043 3.664 RESID 293 (I): HA 4.509 4.509 4.500 0.009 RESID 293 (I): C 175.666 175.666 176.837 -1.171 RESID 293 (I): CA 62.563 62.563 60.689 1.874 RESID 293 (I): CB 38.076 38.076 36.822 1.254 RESID 293 (I): H 9.107 9.107 8.777 0.330 RESID 294 (F): N 126.638 126.638 124.202 2.436 RESID 294 (F): HA 4.898 4.898 4.972 -0.074 RESID 294 (F): C 175.838 175.838 173.899 1.939 RESID 294 (F): CA 56.335 56.335 56.367 -0.032 RESID 294 (F): CB 41.196 41.196 41.370 -0.173 RESID 294 (F): H 8.716 8.716 8.072 0.644 RESID 295 (D): N 122.961 122.961 121.261 1.700 RESID 295 (D): HA 5.003 5.003 4.704 0.299 RESID 295 (D): CA 50.602 50.602 55.576 -4.974 RESID 295 (D): CB 40.754 40.754 40.352 0.403 RESID 295 (D): H 8.418 8.418 9.129 -0.711 RESID 296 (P): HA 4.524 4.524 4.687 -0.163 RESID 296 (P): C 176.807 176.807 176.934 -0.127 RESID 296 (P): CA 62.987 62.987 63.848 -0.861 RESID 296 (P): CB 32.033 32.033 32.446 -0.412 RESID 297 (Q): N 120.729 120.729 116.656 4.073 RESID 297 (Q): HA 4.274 4.274 4.511 -0.237 RESID 297 (Q): CA 56.427 56.427 54.977 1.450 RESID 297 (Q): CB 28.819 28.819 31.351 -2.531 RESID 297 (Q): H 8.551 8.551 8.028 0.523 RESID 299 (P): C 176.936 176.936 176.060 0.876 RESID 299 (P): CA 63.406 63.406 63.124 0.282 RESID 299 (P): CB 31.421 31.421 31.086 0.335 RESID 300 (D): N 119.609 119.609 118.056 1.553 RESID 300 (D): C 176.344 176.344 177.251 -0.907 RESID 300 (D): CA 54.178 54.178 56.278 -2.100 RESID 300 (D): CB 40.661 40.661 40.774 -0.113 RESID 300 (D): H 8.239 8.239 8.183 0.056 RESID 301 (E): N 120.462 120.462 120.035 0.427 RESID 301 (E): CA 56.188 56.188 57.867 -1.679 RESID 301 (E): CB 29.507 29.507 30.849 -1.343 RESID 301 (E): H 8.084 8.084 7.907 0.177 N HA C CA CB H RESID 3 (S): ----- 0.033 -0.597 -0.581 0.093 ----- RESID 4 (A): 0.170 0.085 ----- 0.205 -0.264 0.367 RESID 5 (R): -6.008 -0.151 1.203 -0.466 -1.385 -0.185 RESID 6 (F): -4.079 -0.055 -1.480 0.387 0.380 -0.342 RESID 7 (D): 0.987 0.054 ----- -1.069 -0.893 0.189 RESID 8 (S): ----- -0.613 0.616 2.412 -1.596 ----- RESID 9 (S): -1.820 -0.844 1.303 0.782 -0.352 0.191 RESID 10 (D): -2.463 0.393 -2.920 -2.931 -1.018 -0.766 RESID 11 (R): 3.795 -1.107 -0.221 -1.252 14.527 -0.901 RESID 12 (S): -1.939 0.219 0.108 1.170 0.352 -0.020 RESID 13 (A): -2.034 -0.124 0.738 0.091 -0.218 -0.144 RESID 14 (W): -5.779 0.113 -0.206 -1.136 1.695 -1.113 RESID 15 (Y): -2.836 0.584 0.576 -2.650 -0.993 0.349 RESID 16 (M): -2.242 0.023 ----- 0.752 7.440 0.495 RESID 17 (G): ----- ----- ----- 0.406 ----- ----- RESID 18 (P): ----- 0.144 0.710 0.272 -2.086 ----- RESID 19 (V): 2.546 -0.109 0.237 0.577 -0.580 -0.064 RESID 20 (S): 12.500 0.406 ----- -0.903 2.920 0.408 RESID 21 (R): 1.791 -0.460 -0.408 0.942 0.374 0.479 RESID 22 (Q): -2.449 -0.065 ----- 0.467 1.392 0.226 RESID 23 (E): 1.887 0.006 -0.084 0.563 2.809 0.440 RESID 24 (A): 0.774 -0.219 -0.988 0.177 -0.328 0.880 RESID 25 (Q): -1.807 -0.179 -1.425 1.306 1.031 0.590 RESID 26 (T): -0.248 -0.255 0.806 1.900 0.061 0.283 RESID 27 (R): 2.562 -0.405 0.838 1.436 -0.748 0.188 RESID 28 (L): -4.753 -0.295 0.865 1.573 2.234 -0.044 RESID 29 (Q): 0.022 -0.565 1.157 2.448 0.597 0.390 RESID 30 (G): 2.066 ----- 0.594 -0.592 ----- 0.142 RESID 31 (Q): -2.413 0.627 0.705 -4.479 1.585 -0.446 RESID 32 (R): 4.927 -0.417 -0.019 1.050 -2.089 0.906 RESID 33 (H): 7.052 0.296 1.169 -0.752 -0.462 0.149 RESID 34 (G): 5.601 ----- 3.007 0.307 ----- 0.735 RESID 35 (M): 4.360 0.070 -0.766 0.071 -1.212 1.016 RESID 36 (F): 4.629 0.044 -0.860 0.643 2.119 -0.293 RESID 37 (L): -0.697 -0.557 -0.843 0.818 -0.876 0.601 RESID 38 (V): -1.357 0.874 -1.156 -0.341 -0.063 0.499 RESID 39 (R): -2.576 1.061 1.405 -0.400 2.072 1.538 RESID 40 (D): 1.336 -0.218 0.550 -0.876 -0.403 0.091 RESID 41 (S): -3.724 -0.021 ----- -0.151 -0.585 -0.528 RESID 42 (S): 6.526 -0.091 ----- 0.029 0.208 1.740 RESID 43 (T): ----- -0.235 ----- 1.593 -0.244 ----- RESID 44 (C): ----- 0.104 ----- -3.336 12.175 ----- RESID 45 (P): ----- -0.326 1.331 0.405 -0.192 ----- RESID 46 (G): 8.709 ----- 1.073 0.527 ----- 0.946 RESID 47 (D): 1.206 0.278 2.074 0.753 -2.411 0.264 RESID 48 (Y): 1.503 -0.012 -2.298 0.907 0.757 -0.407 RESID 49 (V): -0.102 0.309 0.066 -0.938 1.608 0.928 RESID 50 (L): -0.569 -0.140 -0.824 -0.826 1.905 0.761 RESID 51 (S): 2.631 0.462 -0.760 1.243 0.874 0.110 RESID 52 (V): -4.115 0.261 0.338 -1.162 1.099 -0.124 RESID 53 (S): -0.355 -0.280 0.931 0.151 -1.470 -0.337 RESID 54 (E): 5.331 -0.262 -0.314 0.994 -1.517 -0.006 RESID 55 (N): 6.897 -0.047 -0.070 0.178 -0.420 0.180 RESID 56 (S): 4.520 0.290 0.394 0.007 -0.101 1.997 RESID 57 (R): 5.813 0.488 0.640 0.864 -1.395 0.577 RESID 58 (V): -1.161 0.310 0.553 0.520 2.789 0.007 RESID 59 (S): 2.877 0.314 -0.799 -1.182 3.041 0.744 RESID 60 (H): -6.226 0.347 0.117 -0.350 2.972 -0.135 RESID 61 (Y): -1.185 -0.121 ----- 0.608 2.665 0.175 RESID 62 (I): ----- 0.066 -0.490 -0.261 -0.178 ----- RESID 63 (I): 1.171 0.139 0.992 -0.344 0.575 0.495 RESID 64 (N): -4.056 -0.362 1.177 0.737 1.244 0.376 RESID 65 (S): 2.210 0.207 -0.052 0.068 -0.339 0.135 RESID 66 (L): -1.604 -0.034 ----- 0.452 0.282 -0.456 RESID 68 (N): ----- -0.288 -0.621 0.457 -0.976 ----- RESID 69 (R): -5.419 0.193 ----- 0.121 -1.287 0.174 RESID 70 (R): 1.844 -0.269 1.128 2.287 -1.184 -0.490 RESID 71 (F): -2.295 0.075 -1.069 0.936 2.118 0.329 RESID 72 (K): -3.530 0.510 -1.532 -0.258 2.930 0.353 RESID 73 (I): -5.420 0.357 -0.663 -1.896 3.561 0.048 RESID 74 (G): -0.248 ----- 0.332 0.547 ----- 0.636 RESID 75 (D): 3.940 -0.103 0.429 -0.607 -1.718 -0.012 RESID 76 (Q): 0.060 ----- -0.881 -1.385 1.763 0.340 RESID 77 (E): -1.748 ----- 0.717 -0.931 2.418 -0.519 RESID 78 (F): -5.336 -0.074 0.002 0.753 3.409 0.790 RESID 79 (D): 1.470 -0.310 -1.066 1.325 0.305 0.271 RESID 80 (H): -5.947 -0.213 -0.748 -0.387 0.460 0.050 RESID 81 (L): -0.749 -0.363 ----- -0.521 -0.660 -0.248 RESID 82 (P): ----- -0.034 -1.606 2.202 0.300 ----- RESID 83 (A): 4.662 -0.323 1.390 1.478 0.072 1.098 RESID 84 (L): 7.075 -0.783 -0.218 1.483 1.521 -0.078 RESID 85 (L): -0.375 -0.333 0.800 -0.166 -0.162 0.408 RESID 86 (E): -0.847 -0.464 2.576 0.745 -0.145 0.581 RESID 87 (F): 0.906 -0.080 3.115 2.516 0.276 0.639 RESID 88 (Y): -0.257 0.677 -1.926 3.470 0.042 -0.345 RESID 89 (K): -2.593 0.498 1.052 0.749 2.947 0.155 RESID 90 (I): -1.054 0.061 -0.825 -1.484 1.222 -0.285 RESID 91 (H): -0.163 -0.244 -1.323 0.584 -0.883 0.347 RESID 92 (Y): -8.531 -0.394 1.281 0.353 3.296 -1.159 RESID 93 (L): -0.121 0.376 -2.591 -1.603 -2.899 -0.161 RESID 94 (D): 4.475 -0.051 -0.882 0.621 -0.319 0.916 RESID 95 (T): -5.977 -0.036 1.192 -2.236 1.599 0.432 RESID 96 (T): 2.303 0.017 -0.860 1.180 1.115 0.505 RESID 97 (T): 2.226 0.499 0.910 0.952 -0.539 -0.935 RESID 98 (L): -4.846 0.016 1.353 4.073 0.464 0.809 RESID 99 (I): -0.427 -0.052 -0.843 0.785 0.922 0.928 RESID 100 (E): -1.671 ----- ----- -0.597 -0.219 -1.012 RESID 101 (P): ----- 0.579 0.236 -8.450 -1.099 ----- RESID 102 (A): 3.655 -0.018 ----- 0.144 -0.853 0.488 RESID 103 (P): ----- -0.194 ----- -0.396 -0.394 ----- RESID 104 (R): ----- -0.557 ----- 1.323 ----- ----- RESID 106 (P): ----- ----- -1.005 -4.915 -0.840 ----- RESID 107 (S): 4.772 ----- ----- 3.348 0.201 -0.403 RESID 109 (P): ----- ----- 0.914 -0.170 -1.385 ----- RESID 110 (M): -2.721 ----- -1.105 0.441 -3.174 -0.090 RESID 111 (G): 1.635 ----- 3.338 -0.369 ----- -0.294 RESID 112 (S): 3.875 ----- ----- -2.363 -0.813 0.364 RESID 113 (V): ----- ----- -0.517 ----- ----- ----- RESID 114 (S): -4.260 ----- -0.163 -0.422 1.002 -0.472 RESID 115 (A): 3.962 ----- ----- 1.861 -2.624 1.087 RESID 119 (P): ----- ----- -0.549 ----- ----- ----- RESID 120 (T): 5.522 ----- 1.431 -2.053 -1.212 0.054 RESID 121 (A): 3.790 ----- ----- 0.644 -2.110 0.467 RESID 122 (E): ----- ----- -0.863 ----- ----- ----- RESID 123 (D): 0.816 ----- 1.227 -2.368 0.190 -0.618 RESID 124 (N): -2.285 ----- 0.638 0.202 -2.073 -0.197 RESID 125 (L): -1.925 ----- 0.163 -0.984 0.131 -0.648 RESID 126 (E): 3.515 ----- -0.192 -1.443 -0.616 0.550 RESID 127 (Y): 3.037 ----- 2.047 -1.583 0.081 0.044 RESID 128 (V): -9.738 ----- -1.361 -2.585 -2.110 0.368 RESID 129 (R): -0.413 ----- 1.192 -1.846 -0.532 -0.482 RESID 130 (T): 1.995 ----- ----- -0.915 -1.105 0.768 RESID 131 (L): 1.062 ----- -1.593 -0.034 0.055 0.586 RESID 132 (Y): -4.996 ----- -1.649 -4.718 2.563 -0.305 RESID 133 (D): -0.280 ----- 1.505 -1.321 0.504 0.252 RESID 134 (F): -2.606 ----- ----- -3.720 -1.072 0.305 RESID 136 (G): ----- ----- -3.388 ----- ----- ----- RESID 137 (N): 1.790 ----- 0.460 -10.052 ----- 1.173 RESID 138 (D): 1.672 ----- 2.322 -0.299 ----- 0.443 RESID 139 (A): 3.639 ----- 0.887 1.126 -1.730 0.053 RESID 140 (E): -0.575 ----- 1.916 -0.111 -1.772 0.031 RESID 141 (D): 0.999 ----- 1.553 1.119 -1.898 -0.242 RESID 142 (L): 1.368 ----- ----- -1.426 -1.315 1.571 RESID 143 (P): ----- ----- 1.972 ----- ----- ----- RESID 144 (F): -7.375 ----- 0.784 0.267 -0.572 0.714 RESID 145 (K): 1.486 ----- -1.075 -1.221 -1.596 0.449 RESID 146 (K): 4.151 ----- ----- 0.833 -0.265 0.080 RESID 147 (G): ----- ----- 0.529 ----- ----- ----- RESID 148 (E): 0.517 ----- -0.245 2.621 0.117 0.035 RESID 149 (I): -1.708 ----- 1.489 -0.956 -0.729 -0.254 RESID 150 (L): 2.293 ----- ----- -0.560 -1.190 -0.101 RESID 151 (V): ----- ----- 0.210 ----- ----- ----- RESID 152 (I): -3.228 ----- ----- -1.059 -0.585 -0.270 RESID 153 (I): -2.696 ----- 0.892 ----- ----- ----- RESID 154 (E): 0.541 ----- -0.538 0.140 0.892 -0.360 RESID 155 (K): -3.120 ----- ----- 0.145 -0.326 -0.390 RESID 157 (E): ----- ----- -0.296 -0.598 1.178 ----- RESID 158 (E): -2.424 ----- 0.608 -0.039 -0.437 0.021 RESID 159 (Q): -6.762 ----- 0.721 -2.823 -0.499 -0.200 RESID 160 (W): 1.897 ----- -1.625 0.601 0.463 -0.563 RESID 161 (W): -2.013 ----- -1.373 -2.096 1.792 -0.486 RESID 162 (S): -4.264 ----- 0.743 -1.671 1.000 -0.147 RESID 163 (A): 2.012 ----- ----- 0.211 3.064 0.683 RESID 164 (R): -1.462 ----- 0.801 -1.003 2.314 0.595 RESID 165 (N): 2.496 ----- 1.684 -2.814 -0.628 0.202 RESID 166 (K): -5.915 ----- -0.111 -0.638 -1.569 0.558 RESID 167 (D): 1.816 ----- 0.407 0.302 -0.346 -0.741 RESID 168 (G): -0.405 ----- 0.466 0.074 ----- 0.320 RESID 169 (R): 6.006 ----- ----- 0.575 -2.501 0.346 RESID 170 (V): ----- ----- 2.161 ----- ----- ----- RESID 171 (G): 1.453 ----- -1.514 0.432 ----- 0.237 RESID 172 (M): -3.361 ----- 1.164 -3.670 -2.574 0.218 RESID 173 (I): -5.207 ----- ----- -1.502 0.502 0.331 RESID 174 (P): ----- ----- -1.118 5.184 -1.917 ----- RESID 175 (V): 4.213 ----- ----- -8.394 ----- -0.309 RESID 176 (P): ----- ----- -0.607 ----- ----- ----- RESID 177 (Y): 0.911 ----- -0.056 -0.379 -1.784 0.192 RESID 178 (V): -2.001 ----- -1.511 -0.410 -0.367 0.156 RESID 179 (E): -2.140 ----- 0.058 -0.738 -1.505 -0.262 RESID 180 (K): 3.198 ----- -0.272 1.950 -1.206 0.163 RESID 181 (L): 0.292 ----- -0.332 -2.682 -0.974 -0.342 RESID 182 (V): 7.991 ----- 1.150 -0.420 0.906 0.533 RESID 183 (R): -3.348 ----- ----- 1.502 -2.148 0.068 RESID 184 (S): ----- ----- -0.151 ----- ----- ----- RESID 185 (S): -1.022 ----- ----- 1.945 5.566 0.344 RESID 190 (H): ----- ----- 2.773 -1.236 5.220 ----- RESID 191 (G): -4.428 ----- -1.597 -0.130 ----- 0.892 RESID 192 (N): -0.823 -0.551 2.144 4.471 ----- -0.802 RESID 193 (R): -4.493 ----- ----- ----- ----- 0.743 RESID 197 (S): ----- -0.117 0.668 -0.327 1.226 ----- RESID 198 (Y): 0.642 -0.123 0.510 0.928 -1.029 0.508 RESID 199 (G): 0.681 ----- 0.138 -0.223 ----- -0.670 RESID 200 (I): 3.860 ----- ----- -0.035 -1.262 0.129 RESID 201 (P): ----- ----- 0.165 -8.696 -3.166 ----- RESID 202 (E): -2.332 ----- ----- 9.201 1.476 -0.200 RESID 203 (P): ----- ----- ----- -0.330 -1.091 ----- RESID 204 (A): -3.433 0.004 ----- -0.609 -0.240 -0.250 RESID 205 (H): -0.841 ----- -0.528 ----- ----- -0.168 RESID 206 (A): -1.916 -0.335 ----- -11.813 -0.525 -0.351 RESID 207 (Y): 3.353 0.446 ----- -5.055 3.694 -0.194 RESID 208 (A): ----- -0.151 1.549 -0.701 -0.801 ----- RESID 209 (Q): 0.349 ----- ----- 7.478 3.492 -0.074 RESID 210 (P): ----- 0.035 ----- -0.493 ----- ----- RESID 211 (Q): ----- 0.248 ----- -1.467 0.444 ----- RESID 212 (T): ----- ----- 1.623 ----- 0.790 ----- RESID 213 (T): -12.800 ----- ----- -1.660 -0.254 -0.574 RESID 214 (T): 3.094 ----- ----- -2.523 0.142 0.068 RESID 215 (P): ----- -0.100 -0.680 0.703 -0.282 ----- RESID 216 (L): -3.574 ----- ----- -0.229 0.548 -0.343 RESID 217 (P): ----- 0.064 0.397 -0.909 -0.164 ----- RESID 218 (A): 2.509 -0.143 1.432 0.428 -1.133 0.708 RESID 219 (V): -4.575 0.049 ----- -0.071 1.290 -0.203 RESID 220 (S): -5.106 -0.147 ----- -0.195 -0.821 -0.133 RESID 221 (G): 3.451 ----- 0.094 0.879 ----- 0.059 RESID 222 (S): -1.378 0.228 ----- -0.192 0.778 -0.065 RESID 223 (P): ----- 0.059 ----- 0.879 -0.130 ----- RESID 224 (G): -1.294 ----- 0.017 -0.437 ----- -0.073 RESID 225 (A): -2.311 ----- -0.787 -0.271 -0.127 -0.876 RESID 226 (A): -0.839 -0.251 0.993 1.126 1.184 0.153 RESID 227 (I): 1.788 -0.325 -0.985 -0.478 0.720 -0.118 RESID 228 (T): -4.515 -0.368 ----- -3.782 0.430 -0.636 RESID 229 (P): ----- -0.036 ----- 0.263 1.264 ----- RESID 230 (L): 2.447 ----- ----- 0.329 -0.039 0.159 RESID 231 (P): ----- -0.180 0.373 1.182 -1.333 ----- RESID 232 (S): -1.648 -0.029 ----- -0.559 0.988 -0.065 RESID 233 (T): -3.808 0.244 2.745 -0.760 -0.316 -0.401 RESID 234 (Q): 2.704 0.602 0.968 -0.433 0.957 0.092 RESID 235 (N): -0.367 0.115 -0.597 -0.430 -1.383 -0.179 RESID 236 (G): 1.118 ----- ----- -0.714 ----- 0.419 RESID 237 (P): ----- -0.180 0.309 0.277 -4.209 ----- RESID 238 (V): -4.685 -0.090 -0.526 0.041 3.054 -0.639 RESID 239 (F): -2.679 0.648 -0.344 0.424 1.712 0.133 RESID 240 (A): -6.425 0.001 -1.226 -0.487 1.560 0.350 RESID 241 (K): -5.339 0.098 0.626 -1.770 0.208 0.213 RESID 242 (A): -3.792 0.111 0.333 0.692 0.171 0.867 RESID 243 (I): -1.193 0.313 -1.087 -1.766 0.995 0.335 RESID 244 (Q): 3.321 -0.359 -1.386 0.513 -0.076 -0.307 RESID 245 (K): 5.240 -0.467 -0.342 0.372 -0.836 -0.280 RESID 246 (R): 7.485 -0.414 ----- -0.323 -0.209 0.357 RESID 249 (C): ----- -0.144 ----- -0.696 4.815 ----- RESID 250 (A): ----- -0.143 ----- -0.487 0.025 ----- RESID 251 (Y): -1.540 -0.465 0.360 1.252 -0.759 -0.804 RESID 252 (D): -1.145 0.106 ----- -1.545 -1.022 -0.024 RESID 253 (K): -2.031 -0.290 0.245 1.515 ----- 0.515 RESID 254 (T): -5.411 0.697 0.507 -2.121 1.778 -0.730 RESID 255 (A): 2.182 -0.208 0.771 0.316 -0.286 -0.510 RESID 256 (L): 3.902 -0.310 0.309 0.034 -0.073 1.101 RESID 257 (A): 2.301 -0.092 0.409 -0.385 0.357 0.221 RESID 258 (L): -6.393 0.111 ----- -0.834 0.998 -0.428 RESID 259 (E): 2.102 -0.121 0.082 -1.095 ----- 0.383 RESID 260 (V): 1.689 -0.967 0.884 1.492 -0.766 0.470 RESID 261 (G): -0.282 ----- 1.964 -0.647 ----- -0.338 RESID 262 (D): 0.479 -0.583 0.243 1.854 -1.099 0.368 RESID 263 (I): 0.945 0.051 -0.950 0.113 -1.398 0.134 RESID 264 (V): -0.242 0.234 0.485 -2.513 2.808 0.237 RESID 265 (K): -1.912 0.114 0.258 0.160 0.694 0.166 RESID 266 (V): 1.473 -0.016 1.027 2.062 -3.754 0.446 RESID 267 (T): -0.820 -0.246 2.126 -1.245 -1.993 0.849 RESID 268 (R): -0.130 -0.453 ----- 1.463 0.508 0.198 RESID 269 (M): 1.984 ----- -0.506 ----- ----- 0.102 RESID 270 (N): -4.679 -0.282 -4.209 1.298 0.877 -2.175 RESID 271 (I): -1.327 0.610 ----- 0.591 1.009 -0.331 RESID 272 (N): ----- -0.048 0.144 -1.427 -1.430 ----- RESID 273 (G): 1.101 ----- 0.792 0.194 ----- -0.019 RESID 274 (Q): -1.106 0.209 -0.605 -0.043 5.481 0.042 RESID 275 (W): 0.210 -0.173 -2.932 1.255 0.854 0.378 RESID 276 (E): -1.241 -0.084 0.083 -1.356 1.435 0.148 RESID 277 (G): -0.383 ----- -1.758 2.993 ----- 0.212 RESID 278 (E): -6.450 0.854 0.846 -1.597 2.481 0.426 RESID 279 (V): -2.800 0.043 -0.683 1.148 1.361 0.000 RESID 280 (N): -0.670 0.014 -0.033 -7.982 -0.672 0.018 RESID 281 (G): 1.058 ----- 0.517 0.310 ----- 0.461 RESID 282 (R): 1.004 -0.020 0.177 0.031 -0.795 0.469 RESID 283 (K): -7.306 0.089 ----- -1.080 1.593 -0.252 RESID 284 (G): ----- ----- 0.506 1.170 ----- ----- RESID 285 (L): -1.907 0.101 2.290 -0.831 1.862 -0.003 RESID 286 (F): -1.899 -0.528 ----- 3.077 0.638 0.255 RESID 287 (P): ----- 0.046 ----- 1.240 0.192 ----- RESID 288 (F): ----- ----- -1.707 -0.431 -2.057 ----- RESID 289 (T): -3.107 -0.473 1.220 -1.859 1.521 -1.388 RESID 290 (H): 0.519 -0.621 1.542 1.233 -2.170 -0.042 RESID 291 (V): -2.813 0.252 -1.401 -0.874 0.639 0.188 RESID 292 (K): -1.495 0.115 0.931 -0.008 -0.482 0.207 RESID 293 (I): 3.664 0.009 -1.171 1.874 1.254 0.330 RESID 294 (F): 2.436 -0.074 1.939 -0.032 -0.173 0.644 RESID 295 (D): 1.700 0.299 ----- -4.974 0.403 -0.711 RESID 296 (P): ----- -0.163 -0.127 -0.861 -0.412 ----- RESID 297 (Q): 4.073 -0.237 ----- 1.450 -2.531 0.523 RESID 299 (P): ----- ----- 0.876 0.282 0.335 ----- RESID 300 (D): 1.553 ----- -0.907 -2.100 -0.113 0.056 RESID 301 (E): 0.427 ----- ----- -1.679 -1.343 0.177 DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 232 Average Difference: 0.239 +/- 3.582 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 198 Average Difference: 0.005 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 211 Average Difference: -0.152 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 2.168 ppm Count: 267 Average Difference: 0.253 +/- 2.157 ppm DATA CS_STAT_INFO CB RMS: 2.061 ppm Count: 242 Average Difference: -0.260 +/- 2.049 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 231 Average Difference: -0.113 +/- 0.534 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.714 -0.193 RESID 2 (S): CA 58.326 58.326 57.921 0.405 RESID 2 (S): CB 64.062 64.062 64.088 -0.026 RESID 3 (S): HA 4.465 4.465 4.091 0.374 RESID 3 (S): C 173.887 173.887 173.928 -0.041 RESID 3 (S): CA 58.374 58.374 59.994 -1.620 RESID 3 (S): CB 63.920 63.920 62.345 1.575 RESID 4 (A): N 124.755 124.755 125.746 -0.991 RESID 4 (A): HA 4.547 4.547 4.633 -0.086 RESID 4 (A): CA 52.737 52.737 52.923 -0.186 RESID 4 (A): CB 19.636 19.636 18.854 0.782 RESID 4 (A): H 8.244 8.244 8.054 0.190 RESID 5 (R): N 120.383 120.383 123.957 -3.574 RESID 5 (R): HA 4.524 4.524 4.609 -0.085 RESID 5 (R): C 175.611 175.611 176.305 -0.694 RESID 5 (R): CA 56.082 56.082 55.388 0.695 RESID 5 (R): CB 30.695 30.695 32.080 -1.385 RESID 5 (R): H 8.727 8.727 8.426 0.301 RESID 6 (F): N 115.159 115.159 119.152 -3.993 RESID 6 (F): HA 4.786 4.786 4.808 -0.022 RESID 6 (F): C 172.076 172.076 176.055 -3.979 RESID 6 (F): CA 56.640 56.640 55.535 1.105 RESID 6 (F): CB 40.378 40.378 39.622 0.756 RESID 6 (F): H 7.536 7.536 7.764 -0.228 RESID 7 (D): N 121.846 121.846 124.190 -2.344 RESID 7 (D): HA 4.846 4.846 4.365 0.481 RESID 7 (D): CA 52.327 52.327 56.540 -4.213 RESID 7 (D): CB 41.298 41.298 40.952 0.346 RESID 7 (D): H 9.062 9.062 8.913 0.149 RESID 8 (S): HA 3.950 3.950 4.369 -0.419 RESID 8 (S): C 174.705 174.705 173.414 1.291 RESID 8 (S): CA 61.937 61.937 58.834 3.103 RESID 8 (S): CB 62.260 62.260 62.545 -0.285 RESID 9 (S): N 114.373 114.373 113.727 0.646 RESID 9 (S): HA 4.529 4.529 4.643 -0.114 RESID 9 (S): C 175.089 175.089 173.042 2.047 RESID 9 (S): CA 59.851 59.851 58.791 1.060 RESID 9 (S): CB 64.246 64.246 64.267 -0.021 RESID 9 (S): H 8.722 8.722 8.331 0.391 RESID 10 (D): N 121.818 121.818 123.631 -1.813 RESID 10 (D): HA 4.730 4.730 4.573 0.157 RESID 10 (D): C 174.455 174.455 177.240 -2.785 RESID 10 (D): CA 52.432 52.432 54.661 -2.229 RESID 10 (D): CB 39.607 39.607 41.100 -1.493 RESID 10 (D): H 7.600 7.600 8.605 -1.005 RESID 11 (R): N 125.238 125.238 125.771 -0.533 RESID 11 (R): HA 1.936 1.936 2.944 -1.008 RESID 11 (R): C 176.916 176.916 177.845 -0.929 RESID 11 (R): CA 57.451 57.451 57.897 -0.446 RESID 11 (R): CB 43.014 43.014 29.216 13.798 RESID 11 (R): H 7.739 7.739 8.301 -0.562 RESID 12 (S): N 112.065 112.065 113.542 -1.477 RESID 12 (S): HA 4.695 4.695 4.235 0.460 RESID 12 (S): C 175.092 175.092 174.944 0.148 RESID 12 (S): CA 60.785 60.785 59.598 1.187 RESID 12 (S): CB 62.889 62.889 62.245 0.644 RESID 12 (S): H 7.888 7.888 7.738 0.150 RESID 13 (A): N 122.249 122.249 123.015 -0.766 RESID 13 (A): HA 4.216 4.216 4.425 -0.209 RESID 13 (A): C 178.069 178.069 177.840 0.229 RESID 13 (A): CA 53.562 53.562 53.917 -0.355 RESID 13 (A): CB 19.339 19.339 19.837 -0.498 RESID 13 (A): H 7.418 7.418 7.774 -0.356 RESID 14 (W): N 107.433 107.433 111.902 -4.469 RESID 14 (W): HA 4.785 4.785 4.814 -0.029 RESID 14 (W): C 175.286 175.286 175.597 -0.311 RESID 14 (W): CA 55.212 55.212 55.323 -0.111 RESID 14 (W): CB 32.776 32.776 31.244 1.532 RESID 14 (W): H 6.273 6.273 6.910 -0.637 RESID 15 (Y): N 122.315 122.315 124.538 -2.223 RESID 15 (Y): HA 5.436 5.436 4.992 0.444 RESID 15 (Y): C 175.325 175.325 175.162 0.163 RESID 15 (Y): CA 56.609 56.609 57.594 -0.985 RESID 15 (Y): CB 36.940 36.940 38.636 -1.696 RESID 15 (Y): H 8.221 8.221 7.788 0.433 RESID 16 (M): N 126.031 126.031 126.163 -0.132 RESID 16 (M): HA 4.462 4.462 4.381 0.081 RESID 16 (M): CA 53.046 53.046 53.397 -0.351 RESID 16 (M): CB 41.114 41.114 31.797 9.316 RESID 16 (M): H 8.989 8.989 8.770 0.219 RESID 17 (G): CA 45.803 45.803 45.299 0.504 RESID 18 (P): HA 4.675 4.675 4.827 -0.152 RESID 18 (P): C 175.943 175.943 175.884 0.059 RESID 18 (P): CA 63.647 63.647 63.623 0.024 RESID 18 (P): CB 29.276 29.276 30.510 -1.234 RESID 19 (V): N 126.159 126.159 120.765 5.394 RESID 19 (V): HA 4.011 4.011 4.322 -0.311 RESID 19 (V): C 175.812 175.812 174.734 1.078 RESID 19 (V): CA 62.355 62.355 60.326 2.029 RESID 19 (V): CB 33.468 33.468 35.612 -2.144 RESID 19 (V): H 7.851 7.851 7.962 -0.111 RESID 20 (S): N 123.950 123.950 113.952 9.998 RESID 20 (S): HA 4.453 4.453 4.750 -0.297 RESID 20 (S): CA 57.631 57.631 57.417 0.214 RESID 20 (S): CB 65.951 65.951 65.192 0.759 RESID 20 (S): H 8.800 8.800 7.980 0.820 RESID 21 (R): N 123.461 123.461 121.887 1.574 RESID 21 (R): HA 3.489 3.489 4.106 -0.617 RESID 21 (R): C 178.164 178.164 178.469 -0.305 RESID 21 (R): CA 60.025 60.025 59.777 0.248 RESID 21 (R): CB 30.334 30.334 30.085 0.249 RESID 21 (R): H 9.307 9.307 8.907 0.400 RESID 22 (Q): N 116.591 116.591 118.447 -1.856 RESID 22 (Q): HA 4.008 4.008 4.070 -0.062 RESID 22 (Q): CA 59.095 59.095 59.463 -0.368 RESID 22 (Q): CB 29.249 29.249 28.450 0.799 RESID 22 (Q): H 8.394 8.394 8.621 -0.227 RESID 23 (E): N 122.191 122.191 119.927 2.264 RESID 23 (E): HA 4.037 4.037 3.986 0.051 RESID 23 (E): C 178.986 178.986 178.961 0.025 RESID 23 (E): CA 59.081 59.081 58.925 0.156 RESID 23 (E): CB 31.896 31.896 29.488 2.408 RESID 23 (E): H 8.106 8.106 7.657 0.449 RESID 24 (A): N 121.964 121.964 121.245 0.719 RESID 24 (A): HA 3.762 3.762 3.908 -0.146 RESID 24 (A): C 178.653 178.653 179.224 -0.571 RESID 24 (A): CA 55.480 55.480 55.366 0.114 RESID 24 (A): CB 18.049 18.049 18.389 -0.340 RESID 24 (A): H 8.732 8.732 8.304 0.428 RESID 25 (Q): N 116.229 116.229 118.355 -2.126 RESID 25 (Q): HA 3.950 3.950 4.023 -0.073 RESID 25 (Q): C 177.442 177.442 178.489 -1.047 RESID 25 (Q): CA 59.651 59.651 58.823 0.828 RESID 25 (Q): CB 29.308 29.308 28.655 0.653 RESID 25 (Q): H 8.391 8.391 7.766 0.625 RESID 26 (T): N 115.105 115.105 114.094 1.011 RESID 26 (T): HA 3.920 3.920 4.149 -0.229 RESID 26 (T): C 176.835 176.835 176.169 0.666 RESID 26 (T): CA 66.335 66.335 64.498 1.837 RESID 26 (T): CB 68.876 68.876 68.552 0.324 RESID 26 (T): H 8.223 8.223 7.748 0.475 RESID 27 (R): N 119.096 119.096 117.771 1.325 RESID 27 (R): HA 4.047 4.047 4.327 -0.280 RESID 27 (R): C 177.245 177.245 176.843 0.402 RESID 27 (R): CA 58.528 58.528 57.681 0.847 RESID 27 (R): CB 30.184 30.184 30.925 -0.741 RESID 27 (R): H 8.093 8.093 7.642 0.451 RESID 28 (L): N 114.602 114.602 115.546 -0.944 RESID 28 (L): HA 4.325 4.325 4.512 -0.187 RESID 28 (L): C 177.197 177.197 176.182 1.015 RESID 28 (L): CA 55.143 55.143 54.081 1.062 RESID 28 (L): CB 44.902 44.902 43.445 1.457 RESID 28 (L): H 7.438 7.438 7.827 -0.389 RESID 29 (Q): N 121.312 121.312 121.721 -0.409 RESID 29 (Q): HA 3.856 3.856 4.249 -0.393 RESID 29 (Q): C 178.048 178.048 176.752 1.296 RESID 29 (Q): CA 57.691 57.691 56.789 0.902 RESID 29 (Q): CB 27.293 27.293 27.453 -0.160 RESID 29 (Q): H 8.250 8.250 8.022 0.228 RESID 30 (G): N 116.768 116.768 116.119 0.649 RESID 30 (G): C 174.914 174.914 174.694 0.220 RESID 30 (G): CA 45.491 45.491 45.276 0.215 RESID 30 (G): H 9.135 9.135 8.281 0.854 RESID 31 (Q): N 117.979 117.979 119.982 -2.003 RESID 31 (Q): HA 4.329 4.329 4.458 -0.129 RESID 31 (Q): C 177.174 177.174 176.407 0.767 RESID 31 (Q): CA 53.910 53.910 54.942 -1.032 RESID 31 (Q): CB 29.574 29.574 29.515 0.059 RESID 31 (Q): H 7.695 7.695 7.475 0.220 RESID 32 (R): N 123.918 123.918 118.740 5.178 RESID 32 (R): HA 3.940 3.940 4.099 -0.159 RESID 32 (R): C 175.810 175.810 176.528 -0.718 RESID 32 (R): CA 56.770 56.770 56.546 0.224 RESID 32 (R): CB 30.074 30.074 30.360 -0.286 RESID 32 (R): H 8.955 8.955 8.359 0.596 RESID 33 (H): N 122.248 122.248 123.989 -1.741 RESID 33 (H): HA 4.627 4.627 4.680 -0.053 RESID 33 (H): C 177.089 177.089 175.893 1.196 RESID 33 (H): CA 55.858 55.858 56.664 -0.806 RESID 33 (H): CB 28.648 28.648 29.511 -0.863 RESID 33 (H): H 8.302 8.302 8.757 -0.455 RESID 34 (G): N 109.518 109.518 113.469 -3.951 RESID 34 (G): C 176.730 176.730 173.917 2.813 RESID 34 (G): CA 45.967 45.967 44.834 1.133 RESID 34 (G): H 9.496 9.496 9.237 0.259 RESID 35 (M): N 125.193 125.193 121.995 3.198 RESID 35 (M): HA 5.750 5.750 5.148 0.602 RESID 35 (M): C 174.388 174.388 175.106 -0.718 RESID 35 (M): CA 55.762 55.762 56.750 -0.988 RESID 35 (M): CB 32.706 32.706 34.209 -1.503 RESID 35 (M): H 8.359 8.359 7.525 0.834 RESID 36 (F): N 123.311 123.311 114.494 8.817 RESID 36 (F): HA 5.985 5.985 5.604 0.381 RESID 36 (F): C 172.140 172.140 172.833 -0.693 RESID 36 (F): CA 55.755 55.755 56.011 -0.256 RESID 36 (F): CB 45.197 45.197 42.219 2.978 RESID 36 (F): H 8.261 8.261 7.545 0.716 RESID 37 (L): N 114.652 114.652 115.601 -0.949 RESID 37 (L): HA 4.489 4.489 5.164 -0.675 RESID 37 (L): C 174.033 174.033 174.663 -0.630 RESID 37 (L): CA 55.382 55.382 54.774 0.608 RESID 37 (L): CB 44.791 44.791 45.630 -0.839 RESID 37 (L): H 9.292 9.292 9.264 0.028 RESID 38 (V): N 121.009 121.009 122.498 -1.489 RESID 38 (V): HA 5.504 5.504 5.028 0.476 RESID 38 (V): C 173.581 173.581 175.395 -1.814 RESID 38 (V): CA 61.316 61.316 61.713 -0.397 RESID 38 (V): CB 33.302 33.302 33.502 -0.200 RESID 38 (V): H 8.991 8.991 8.587 0.404 RESID 39 (R): N 124.863 124.863 127.669 -2.806 RESID 39 (R): HA 5.444 5.444 5.221 0.223 RESID 39 (R): C 175.772 175.772 174.807 0.965 RESID 39 (R): CA 52.558 52.558 53.598 -1.040 RESID 39 (R): CB 34.980 34.980 33.337 1.643 RESID 39 (R): H 9.569 9.569 8.610 0.959 RESID 40 (D): N 122.330 122.330 119.659 2.671 RESID 40 (D): HA 4.785 4.785 5.085 -0.300 RESID 40 (D): C 176.332 176.332 176.289 0.043 RESID 40 (D): CA 55.334 55.334 54.000 1.334 RESID 40 (D): CB 40.650 40.650 41.755 -1.105 RESID 40 (D): H 8.413 8.413 8.477 -0.064 RESID 41 (S): N 114.363 114.363 119.870 -5.507 RESID 41 (S): HA 4.506 4.506 4.529 -0.023 RESID 41 (S): CA 57.525 57.525 58.493 -0.968 RESID 41 (S): CB 63.706 63.706 63.188 0.518 RESID 41 (S): H 7.791 7.791 8.540 -0.749 RESID 42 (S): N 126.932 126.932 120.925 6.007 RESID 42 (S): HA 4.410 4.410 4.408 0.002 RESID 42 (S): CA 60.362 60.362 60.507 -0.145 RESID 42 (S): CB 63.707 63.707 63.174 0.533 RESID 42 (S): H 10.519 10.519 8.387 2.132 RESID 43 (T): HA 4.097 4.097 4.288 -0.191 RESID 43 (T): CA 64.722 64.722 63.218 1.504 RESID 43 (T): CB 69.439 69.439 69.306 0.133 RESID 44 (C): HA 5.100 5.100 4.852 0.248 RESID 44 (C): CA 51.779 51.779 56.282 -4.503 RESID 44 (C): CB 41.314 41.314 28.185 13.129 RESID 45 (P): HA 4.278 4.278 4.358 -0.080 RESID 45 (P): C 178.127 178.127 177.564 0.563 RESID 45 (P): CA 64.151 64.151 64.584 -0.433 RESID 45 (P): CB 31.596 31.596 31.722 -0.126 RESID 46 (G): N 114.947 114.947 113.333 1.614 RESID 46 (G): C 174.701 174.701 173.908 0.793 RESID 46 (G): CA 45.225 45.225 44.898 0.327 RESID 46 (G): H 8.812 8.812 8.597 0.215 RESID 47 (D): N 120.862 120.862 121.831 -0.969 RESID 47 (D): HA 5.235 5.235 4.763 0.472 RESID 47 (D): C 176.480 176.480 174.546 1.934 RESID 47 (D): CA 53.591 53.591 54.129 -0.538 RESID 47 (D): CB 41.707 41.707 43.004 -1.297 RESID 47 (D): H 7.997 7.997 7.612 0.385 RESID 48 (Y): N 118.473 118.473 115.926 2.547 RESID 48 (Y): HA 5.431 5.431 5.272 0.159 RESID 48 (Y): C 173.783 173.783 175.458 -1.675 RESID 48 (Y): CA 56.891 56.891 56.415 0.476 RESID 48 (Y): CB 43.274 43.274 42.695 0.579 RESID 48 (Y): H 8.892 8.892 9.068 -0.176 RESID 49 (V): N 119.105 119.105 119.584 -0.479 RESID 49 (V): HA 4.800 4.800 4.564 0.236 RESID 49 (V): C 174.397 174.397 174.602 -0.205 RESID 49 (V): CA 61.439 61.439 62.012 -0.573 RESID 49 (V): CB 35.388 35.388 34.217 1.171 RESID 49 (V): H 9.661 9.661 8.664 0.997 RESID 50 (L): N 129.599 129.599 131.446 -1.847 RESID 50 (L): HA 5.033 5.033 5.025 0.008 RESID 50 (L): C 175.001 175.001 175.331 -0.330 RESID 50 (L): CA 53.352 53.352 53.660 -0.308 RESID 50 (L): CB 44.062 44.062 42.326 1.736 RESID 50 (L): H 9.405 9.405 9.238 0.167 RESID 51 (S): N 126.895 126.895 124.615 2.280 RESID 51 (S): HA 5.731 5.731 5.076 0.655 RESID 51 (S): C 173.094 173.094 173.601 -0.507 RESID 51 (S): CA 58.834 58.834 57.203 1.631 RESID 51 (S): CB 64.977 64.977 63.860 1.117 RESID 51 (S): H 9.094 9.094 9.217 -0.123 RESID 52 (V): N 121.777 121.777 126.184 -4.407 RESID 52 (V): HA 5.066 5.066 4.491 0.575 RESID 52 (V): C 174.573 174.573 174.777 -0.204 RESID 52 (V): CA 59.535 59.535 61.184 -1.649 RESID 52 (V): CB 36.834 36.834 34.558 2.276 RESID 52 (V): H 8.816 8.816 8.968 -0.152 RESID 53 (S): N 120.489 120.489 121.151 -0.662 RESID 53 (S): HA 4.811 4.811 4.622 0.189 RESID 53 (S): C 174.065 174.065 173.292 0.773 RESID 53 (S): CA 57.496 57.496 58.096 -0.600 RESID 53 (S): CB 62.623 62.623 63.055 -0.432 RESID 53 (S): H 8.780 8.780 9.047 -0.267 RESID 54 (E): N 132.020 132.020 126.224 5.796 RESID 54 (E): HA 4.250 4.250 4.380 -0.130 RESID 54 (E): C 175.387 175.387 174.760 0.627 RESID 54 (E): CA 56.999 56.999 54.370 2.629 RESID 54 (E): CB 32.556 32.556 34.049 -1.493 RESID 54 (E): H 8.472 8.472 7.585 0.887 RESID 55 (N): N 126.517 126.517 118.736 7.781 RESID 55 (N): HA 4.220 4.220 3.862 0.358 RESID 55 (N): C 174.546 174.546 175.018 -0.472 RESID 55 (N): CA 54.770 54.770 53.868 0.902 RESID 55 (N): CB 37.314 37.314 36.355 0.959 RESID 55 (N): H 8.853 8.853 8.305 0.548 RESID 56 (S): N 112.009 112.009 111.755 0.254 RESID 56 (S): HA 4.334 4.334 4.316 0.018 RESID 56 (S): C 173.354 173.354 173.808 -0.454 RESID 56 (S): CA 59.966 59.966 59.710 0.256 RESID 56 (S): CB 62.242 62.242 62.309 -0.067 RESID 56 (S): H 10.418 10.418 8.406 2.012 RESID 57 (R): N 121.764 121.764 119.605 2.159 RESID 57 (R): HA 5.167 5.167 4.399 0.768 RESID 57 (R): C 174.983 174.983 174.087 0.896 RESID 57 (R): CA 54.550 54.550 55.145 -0.595 RESID 57 (R): CB 31.886 31.886 31.394 0.492 RESID 57 (R): H 8.097 8.097 7.800 0.297 RESID 58 (V): N 121.866 121.866 120.997 0.869 RESID 58 (V): HA 4.768 4.768 4.424 0.344 RESID 58 (V): C 175.388 175.388 176.348 -0.960 RESID 58 (V): CA 61.818 61.818 62.314 -0.496 RESID 58 (V): CB 34.135 34.135 30.952 3.183 RESID 58 (V): H 8.081 8.081 7.812 0.269 RESID 59 (S): N 124.445 124.445 123.436 1.009 RESID 59 (S): HA 4.462 4.462 4.328 0.134 RESID 59 (S): C 172.185 172.185 173.592 -1.407 RESID 59 (S): CA 56.629 56.629 57.969 -1.341 RESID 59 (S): CB 66.218 66.218 63.640 2.578 RESID 59 (S): H 9.082 9.082 8.254 0.828 RESID 60 (H): N 121.224 121.224 125.515 -4.291 RESID 60 (H): HA 4.885 4.885 4.758 0.127 RESID 60 (H): C 174.674 174.674 174.264 0.410 RESID 60 (H): CA 54.900 54.900 55.552 -0.652 RESID 60 (H): CB 32.331 32.331 29.769 2.562 RESID 60 (H): H 8.331 8.331 8.608 -0.277 RESID 61 (Y): N 124.780 124.780 125.013 -0.233 RESID 61 (Y): HA 4.655 4.655 4.729 -0.074 RESID 61 (Y): CA 57.409 57.409 56.380 1.029 RESID 61 (Y): CB 39.785 39.785 38.760 1.025 RESID 61 (Y): H 9.273 9.273 9.273 -0.000 RESID 62 (I): HA 4.298 4.298 4.310 -0.012 RESID 62 (I): C 174.817 174.817 175.260 -0.443 RESID 62 (I): CA 61.908 61.908 61.859 0.049 RESID 62 (I): CB 38.321 38.321 39.134 -0.813 RESID 63 (I): N 128.552 128.552 127.621 0.931 RESID 63 (I): HA 4.788 4.788 4.734 0.054 RESID 63 (I): C 175.982 175.982 174.897 1.085 RESID 63 (I): CA 59.629 59.629 59.768 -0.139 RESID 63 (I): CB 39.747 39.747 39.303 0.444 RESID 63 (I): H 9.155 9.155 8.865 0.290 RESID 64 (N): N 123.240 123.240 127.268 -4.028 RESID 64 (N): HA 4.857 4.857 5.559 -0.702 RESID 64 (N): C 175.324 175.324 174.785 0.539 RESID 64 (N): CA 53.736 53.736 53.109 0.627 RESID 64 (N): CB 41.531 41.531 40.450 1.081 RESID 64 (N): H 9.379 9.379 8.833 0.546 RESID 65 (S): N 121.157 121.157 118.467 2.690 RESID 65 (S): HA 4.548 4.548 4.273 0.275 RESID 65 (S): C 174.328 174.328 174.359 -0.031 RESID 65 (S): CA 58.306 58.306 57.802 0.504 RESID 65 (S): CB 62.878 62.878 62.698 0.180 RESID 65 (S): H 9.195 9.195 8.545 0.650 RESID 66 (L): N 127.417 127.417 128.235 -0.818 RESID 66 (L): HA 4.605 4.605 4.537 0.068 RESID 66 (L): CA 52.888 52.888 53.098 -0.210 RESID 66 (L): CB 41.799 41.799 41.787 0.012 RESID 66 (L): H 8.143 8.143 8.376 -0.233 RESID 68 (N): HA 4.386 4.386 4.651 -0.265 RESID 68 (N): C 174.487 174.487 174.879 -0.392 RESID 68 (N): CA 53.365 53.365 52.825 0.540 RESID 68 (N): CB 36.778 36.778 37.732 -0.954 RESID 69 (R): N 111.329 111.329 115.308 -3.979 RESID 69 (R): HA 3.876 3.876 3.780 0.096 RESID 69 (R): CA 57.393 57.393 57.223 0.170 RESID 69 (R): CB 26.665 26.665 28.095 -1.430 RESID 69 (R): H 8.191 8.191 7.500 0.691 RESID 70 (R): N 116.120 116.120 115.258 0.862 RESID 70 (R): HA 4.556 4.556 4.689 -0.133 RESID 70 (R): C 174.882 174.882 173.989 0.893 RESID 70 (R): CA 55.509 55.509 53.979 1.530 RESID 70 (R): CB 31.771 31.771 33.576 -1.805 RESID 70 (R): H 6.667 6.667 7.290 -0.623 RESID 71 (F): N 116.313 116.313 118.263 -1.950 RESID 71 (F): HA 5.540 5.540 5.617 -0.077 RESID 71 (F): C 174.391 174.391 175.188 -0.797 RESID 71 (F): CA 57.528 57.528 56.636 0.892 RESID 71 (F): CB 44.115 44.115 42.742 1.373 RESID 71 (F): H 8.700 8.700 9.032 -0.332 RESID 72 (K): N 122.770 122.770 126.030 -3.260 RESID 72 (K): HA 5.483 5.483 4.792 0.691 RESID 72 (K): C 173.923 173.923 175.951 -2.028 RESID 72 (K): CA 54.855 54.855 55.524 -0.669 RESID 72 (K): CB 37.710 37.710 33.438 4.272 RESID 72 (K): H 9.138 9.138 8.758 0.380 RESID 73 (I): N 124.576 124.576 127.837 -3.261 RESID 73 (I): HA 4.955 4.955 4.694 0.261 RESID 73 (I): C 175.728 175.728 176.391 -0.663 RESID 73 (I): CA 58.935 58.935 60.448 -1.513 RESID 73 (I): CB 40.965 40.965 38.331 2.635 RESID 73 (I): H 8.826 8.826 8.557 0.269 RESID 74 (G): N 118.718 118.718 119.723 -1.005 RESID 74 (G): C 174.436 174.436 174.756 -0.320 RESID 74 (G): CA 47.401 47.401 45.672 1.729 RESID 74 (G): H 9.317 9.317 9.218 0.099 RESID 75 (D): N 125.691 125.691 115.943 9.748 RESID 75 (D): HA 4.713 4.713 4.196 0.517 RESID 75 (D): C 175.841 175.841 175.174 0.667 RESID 75 (D): CA 53.815 53.815 56.401 -2.586 RESID 75 (D): CB 41.288 41.288 40.121 1.167 RESID 75 (D): H 8.665 8.665 8.334 0.331 RESID 76 (Q): N 120.368 120.368 120.747 -0.379 RESID 76 (Q): C 173.630 173.630 174.851 -1.221 RESID 76 (Q): CA 54.254 54.254 55.703 -1.449 RESID 76 (Q): CB 31.248 31.248 28.293 2.955 RESID 76 (Q): H 8.289 8.289 7.455 0.834 RESID 77 (E): N 120.435 120.435 123.064 -2.629 RESID 77 (E): C 175.484 175.484 175.079 0.405 RESID 77 (E): CA 54.203 54.203 54.224 -0.021 RESID 77 (E): CB 33.141 33.141 31.185 1.956 RESID 77 (E): H 7.732 7.732 8.009 -0.277 RESID 78 (F): N 117.911 117.911 122.070 -4.159 RESID 78 (F): HA 4.659 4.659 4.726 -0.067 RESID 78 (F): C 175.673 175.673 176.140 -0.467 RESID 78 (F): CA 57.160 57.160 56.164 0.996 RESID 78 (F): CB 45.405 45.405 42.218 3.187 RESID 78 (F): H 9.235 9.235 8.591 0.644 RESID 79 (D): N 119.296 119.296 118.001 1.295 RESID 79 (D): HA 4.462 4.462 4.373 0.089 RESID 79 (D): C 174.482 174.482 175.415 -0.933 RESID 79 (D): CA 56.629 56.629 55.909 0.720 RESID 79 (D): CB 41.697 41.697 40.664 1.033 RESID 79 (D): H 9.187 9.187 8.786 0.401 RESID 80 (H): N 107.631 107.631 112.050 -4.419 RESID 80 (H): HA 5.022 5.022 5.019 0.003 RESID 80 (H): C 174.626 174.626 174.734 -0.108 RESID 80 (H): CA 54.223 54.223 54.761 -0.538 RESID 80 (H): CB 32.205 32.205 30.366 1.839 RESID 80 (H): H 7.200 7.200 7.291 -0.091 RESID 81 (L): N 120.710 120.710 121.694 -0.984 RESID 81 (L): HA 3.804 3.804 4.081 -0.277 RESID 81 (L): CA 58.709 58.709 59.974 -1.265 RESID 81 (L): CB 39.646 39.646 39.861 -0.215 RESID 81 (L): H 8.886 8.886 8.959 -0.073 RESID 82 (P): HA 4.020 4.020 4.133 -0.113 RESID 82 (P): C 175.619 175.619 176.713 -1.094 RESID 82 (P): CA 67.025 67.025 64.299 2.726 RESID 82 (P): CB 30.962 30.962 30.376 0.586 RESID 83 (A): N 124.281 124.281 120.931 3.350 RESID 83 (A): HA 4.019 4.019 4.298 -0.279 RESID 83 (A): C 179.709 179.709 178.643 1.066 RESID 83 (A): CA 54.985 54.985 54.077 0.909 RESID 83 (A): CB 18.425 18.425 19.555 -1.130 RESID 83 (A): H 8.527 8.527 7.858 0.669 RESID 84 (L): N 122.960 122.960 117.566 5.394 RESID 84 (L): HA 1.917 1.917 2.600 -0.683 RESID 84 (L): C 177.652 177.652 178.074 -0.422 RESID 84 (L): CA 58.261 58.261 57.200 1.062 RESID 84 (L): CB 42.544 42.544 41.094 1.450 RESID 84 (L): H 6.982 6.982 7.422 -0.440 RESID 85 (L): N 117.940 117.940 118.724 -0.784 RESID 85 (L): HA 3.463 3.463 3.888 -0.425 RESID 85 (L): C 178.809 178.809 178.258 0.551 RESID 85 (L): CA 57.522 57.522 57.167 0.355 RESID 85 (L): CB 41.242 41.242 41.285 -0.043 RESID 85 (L): H 7.773 7.773 7.215 0.558 RESID 86 (E): N 115.762 115.762 117.424 -1.662 RESID 86 (E): HA 3.540 3.540 4.078 -0.538 RESID 86 (E): C 180.228 180.228 177.874 2.354 RESID 86 (E): CA 58.943 58.943 58.132 0.811 RESID 86 (E): CB 29.561 29.561 29.828 -0.268 RESID 86 (E): H 8.300 8.300 7.963 0.337 RESID 87 (F): N 121.135 121.135 119.077 2.058 RESID 87 (F): HA 4.122 4.122 4.478 -0.356 RESID 87 (F): C 179.497 179.497 176.370 3.127 RESID 87 (F): CA 62.090 62.090 58.613 3.477 RESID 87 (F): CB 40.103 40.103 39.663 0.439 RESID 87 (F): H 7.717 7.717 7.388 0.329 RESID 88 (Y): N 116.579 116.579 119.807 -3.228 RESID 88 (Y): HA 4.933 4.933 4.289 0.644 RESID 88 (Y): C 174.799 174.799 176.742 -1.943 RESID 88 (Y): CA 61.333 61.333 58.542 2.791 RESID 88 (Y): CB 36.539 36.539 37.163 -0.625 RESID 88 (Y): H 7.478 7.478 7.794 -0.316 RESID 89 (K): N 117.737 117.737 119.076 -1.339 RESID 89 (K): HA 4.466 4.466 4.076 0.390 RESID 89 (K): C 178.417 178.417 176.610 1.807 RESID 89 (K): CA 59.486 59.486 58.750 0.736 RESID 89 (K): CB 34.523 34.523 32.730 1.794 RESID 89 (K): H 7.505 7.505 7.678 -0.173 RESID 90 (I): N 110.972 110.972 111.781 -0.809 RESID 90 (I): HA 4.181 4.181 4.141 0.040 RESID 90 (I): C 174.571 174.571 176.007 -1.436 RESID 90 (I): CA 60.516 60.516 61.342 -0.826 RESID 90 (I): CB 39.979 39.979 37.628 2.351 RESID 90 (I): H 6.710 6.710 7.231 -0.521 RESID 91 (H): N 119.479 119.479 120.985 -1.506 RESID 91 (H): HA 4.357 4.357 4.312 0.045 RESID 91 (H): C 172.751 172.751 174.484 -1.733 RESID 91 (H): CA 55.066 55.066 57.552 -2.486 RESID 91 (H): CB 29.756 29.756 31.437 -1.681 RESID 91 (H): H 7.460 7.460 7.379 0.081 RESID 92 (Y): N 117.642 117.642 115.339 2.303 RESID 92 (Y): HA 4.131 4.131 4.336 -0.205 RESID 92 (Y): C 177.348 177.348 175.425 1.923 RESID 92 (Y): CA 58.627 58.627 58.539 0.088 RESID 92 (Y): CB 39.481 39.481 36.126 3.355 RESID 92 (Y): H 8.067 8.067 7.350 0.717 RESID 93 (L): N 123.560 123.560 122.487 1.073 RESID 93 (L): HA 4.104 4.104 4.354 -0.250 RESID 93 (L): C 175.610 175.610 178.227 -2.617 RESID 93 (L): CA 56.381 56.381 57.394 -1.013 RESID 93 (L): CB 38.896 38.896 42.472 -3.576 RESID 93 (L): H 7.907 7.907 8.015 -0.108 RESID 94 (D): N 118.194 118.194 117.241 0.953 RESID 94 (D): HA 4.940 4.940 4.661 0.279 RESID 94 (D): C 176.123 176.123 177.022 -0.899 RESID 94 (D): CA 56.235 56.235 55.387 0.848 RESID 94 (D): CB 42.078 42.078 41.603 0.474 RESID 94 (D): H 8.640 8.640 8.133 0.507 RESID 95 (T): N 105.073 105.073 113.824 -8.751 RESID 95 (T): HA 4.318 4.318 4.462 -0.144 RESID 95 (T): C 174.685 174.685 174.555 0.130 RESID 95 (T): CA 60.756 60.756 63.068 -2.312 RESID 95 (T): CB 71.058 71.058 69.397 1.661 RESID 95 (T): H 8.576 8.576 8.323 0.253 RESID 96 (T): N 116.817 116.817 114.008 2.809 RESID 96 (T): HA 5.129 5.129 4.804 0.325 RESID 96 (T): C 172.464 172.464 172.490 -0.026 RESID 96 (T): CA 60.762 60.762 59.831 0.931 RESID 96 (T): CB 71.425 71.425 70.415 1.011 RESID 96 (T): H 8.205 8.205 7.589 0.616 RESID 97 (T): N 114.324 114.324 112.929 1.395 RESID 97 (T): HA 5.128 5.128 4.436 0.692 RESID 97 (T): C 175.480 175.480 174.135 1.345 RESID 97 (T): CA 60.233 60.233 59.600 0.633 RESID 97 (T): CB 70.415 70.415 70.802 -0.387 RESID 97 (T): H 7.128 7.128 8.088 -0.960 RESID 98 (L): N 116.674 116.674 122.068 -5.394 RESID 98 (L): HA 4.075 4.075 4.141 -0.066 RESID 98 (L): C 177.892 177.892 176.775 1.117 RESID 98 (L): CA 59.597 59.597 55.221 4.376 RESID 98 (L): CB 41.172 41.172 40.883 0.289 RESID 98 (L): H 8.743 8.743 8.003 0.740 RESID 99 (I): N 122.988 122.988 123.785 -0.797 RESID 99 (I): HA 4.415 4.415 4.324 0.091 RESID 99 (I): C 175.055 175.055 175.727 -0.672 RESID 99 (I): CA 62.183 62.183 61.597 0.586 RESID 99 (I): CB 40.252 40.252 38.787 1.465 RESID 99 (I): H 8.998 8.998 8.204 0.794 RESID 100 (E): N 114.067 114.067 114.632 -0.565 RESID 100 (E): CA 52.910 52.910 53.473 -0.563 RESID 100 (E): CB 31.155 31.155 31.193 -0.038 RESID 100 (E): H 7.332 7.332 7.716 -0.384 RESID 101 (P): HA 4.952 4.952 3.413 1.539 RESID 101 (P): C 175.976 175.976 175.831 0.145 RESID 101 (P): CA 53.312 53.312 61.930 -8.618 RESID 101 (P): CB 31.598 31.598 31.771 -0.173 RESID 102 (A): N 125.968 125.968 120.872 5.096 RESID 102 (A): HA 4.516 4.516 4.348 0.168 RESID 102 (A): CA 49.852 49.852 50.093 -0.240 RESID 102 (A): CB 17.766 17.766 17.819 -0.052 RESID 102 (A): H 8.232 8.232 8.080 0.152 RESID 103 (P): HA 4.283 4.283 4.331 -0.048 RESID 103 (P): CA 62.435 62.435 63.105 -0.670 RESID 103 (P): CB 32.145 32.145 30.058 2.087 RESID 104 (R): HA 4.004 4.004 3.636 0.368 RESID 104 (R): CA 56.660 56.660 58.504 -1.843 RESID 106 (P): C 174.587 174.587 176.427 -1.840 RESID 106 (P): CA 57.867 57.867 63.581 -5.714 RESID 106 (P): CB 31.942 31.942 32.167 -0.225 RESID 107 (S): N 121.280 121.280 114.953 6.327 RESID 107 (S): CA 61.772 61.772 57.881 3.891 RESID 107 (S): CB 63.234 63.234 63.660 -0.426 RESID 107 (S): H 8.132 8.132 7.866 0.266 RESID 109 (P): C 177.129 177.129 175.875 1.254 RESID 109 (P): CA 62.638 62.638 63.316 -0.679 RESID 109 (P): CB 30.970 30.970 30.985 -0.015 RESID 110 (M): N 120.772 120.772 123.920 -3.148 RESID 110 (M): C 176.892 176.892 177.797 -0.905 RESID 110 (M): CA 55.310 55.310 53.510 1.800 RESID 110 (M): CB 32.202 32.202 33.447 -1.246 RESID 110 (M): H 8.430 8.430 8.153 0.277 RESID 111 (G): N 110.158 110.158 109.695 0.463 RESID 111 (G): C 177.430 177.430 173.759 3.671 RESID 111 (G): CA 44.951 44.951 45.071 -0.120 RESID 111 (G): H 8.384 8.384 8.461 -0.077 RESID 112 (S): N 116.762 116.762 117.040 -0.278 RESID 112 (S): CA 55.948 55.948 57.920 -1.972 RESID 112 (S): CB 62.745 62.745 64.401 -1.657 RESID 112 (S): H 8.161 8.161 7.931 0.230 RESID 113 (V): C 176.083 176.083 175.825 0.258 RESID 114 (S): N 119.151 119.151 116.920 2.231 RESID 114 (S): C 173.638 173.638 174.817 -1.179 RESID 114 (S): CA 58.005 58.005 59.013 -1.008 RESID 114 (S): CB 63.169 63.169 63.554 -0.385 RESID 114 (S): H 8.319 8.319 8.062 0.257 RESID 115 (A): N 126.914 126.914 125.414 1.500 RESID 115 (A): CA 51.561 51.561 49.337 2.224 RESID 115 (A): CB 17.714 17.714 20.280 -2.566 RESID 115 (A): H 8.197 8.197 7.383 0.814 RESID 119 (P): C 177.065 177.065 176.240 0.825 RESID 120 (T): N 113.976 113.976 118.273 -4.297 RESID 120 (T): C 174.461 174.461 173.741 0.720 RESID 120 (T): CA 61.215 61.215 63.255 -2.040 RESID 120 (T): CB 69.508 69.508 68.871 0.637 RESID 120 (T): H 8.138 8.138 7.832 0.306 RESID 121 (A): N 125.859 125.859 130.436 -4.577 RESID 121 (A): CA 52.281 52.281 51.440 0.841 RESID 121 (A): CB 18.623 18.623 18.968 -0.345 RESID 121 (A): H 8.272 8.272 8.591 -0.319 RESID 122 (E): C 176.316 176.316 175.448 0.868 RESID 123 (D): N 120.448 120.448 122.377 -1.929 RESID 123 (D): C 175.906 175.906 175.744 0.162 RESID 123 (D): CA 54.167 54.167 53.231 0.936 RESID 123 (D): CB 40.695 40.695 42.292 -1.597 RESID 123 (D): H 8.181 8.181 8.417 -0.236 RESID 124 (N): N 118.207 118.207 118.243 -0.036 RESID 124 (N): C 174.851 174.851 174.470 0.381 RESID 124 (N): CA 52.771 52.771 53.748 -0.977 RESID 124 (N): CB 38.304 38.304 37.779 0.525 RESID 124 (N): H 8.307 8.307 8.546 -0.239 RESID 125 (L): N 121.311 121.311 121.261 0.050 RESID 125 (L): C 175.750 175.750 175.914 -0.164 RESID 125 (L): CA 54.428 54.428 55.686 -1.258 RESID 125 (L): CB 41.350 41.350 39.820 1.530 RESID 125 (L): H 7.747 7.747 8.566 -0.819 RESID 126 (E): N 122.485 122.485 119.489 2.996 RESID 126 (E): C 174.008 174.008 173.856 0.152 RESID 126 (E): CA 54.855 54.855 56.663 -1.808 RESID 126 (E): CB 30.472 30.472 31.197 -0.725 RESID 126 (E): H 8.453 8.453 8.338 0.115 RESID 127 (Y): N 122.713 122.713 119.823 2.890 RESID 127 (Y): C 176.859 176.859 174.698 2.161 RESID 127 (Y): CA 56.528 56.528 57.475 -0.947 RESID 127 (Y): CB 40.982 40.982 39.772 1.210 RESID 127 (Y): H 8.469 8.469 8.022 0.447 RESID 128 (V): N 112.432 112.432 125.282 -12.850 RESID 128 (V): C 173.150 173.150 174.101 -0.951 RESID 128 (V): CA 57.940 57.940 60.584 -2.644 RESID 128 (V): CB 34.935 34.935 34.981 -0.046 RESID 128 (V): H 9.078 9.078 9.124 -0.046 RESID 129 (R): N 120.373 120.373 126.298 -5.925 RESID 129 (R): C 176.539 176.539 175.959 0.580 RESID 129 (R): CA 52.534 52.534 53.979 -1.445 RESID 129 (R): CB 32.942 32.942 32.535 0.407 RESID 129 (R): H 9.010 9.010 8.063 0.947 RESID 130 (T): N 116.637 116.637 115.442 1.195 RESID 130 (T): CA 60.618 60.618 61.074 -0.456 RESID 130 (T): CB 69.170 69.170 70.476 -1.306 RESID 130 (T): H 9.045 9.045 8.823 0.222 RESID 131 (L): N 122.910 122.910 121.608 1.302 RESID 131 (L): C 175.269 175.269 178.629 -3.360 RESID 131 (L): CA 55.122 55.122 55.127 -0.005 RESID 131 (L): CB 43.108 43.108 42.027 1.081 RESID 131 (L): H 9.224 9.224 8.474 0.750 RESID 132 (Y): N 112.885 112.885 119.274 -6.389 RESID 132 (Y): C 173.818 173.818 175.700 -1.882 RESID 132 (Y): CA 54.230 54.230 59.815 -5.585 RESID 132 (Y): CB 42.672 42.672 40.154 2.518 RESID 132 (Y): H 7.284 7.284 7.774 -0.490 RESID 133 (D): N 118.003 118.003 120.420 -2.417 RESID 133 (D): C 175.779 175.779 174.572 1.207 RESID 133 (D): CA 54.351 54.351 55.441 -1.090 RESID 133 (D): CB 41.241 41.241 39.876 1.365 RESID 133 (D): H 8.399 8.399 8.528 -0.129 RESID 134 (F): N 121.081 121.081 123.864 -2.783 RESID 134 (F): CA 52.552 52.552 54.842 -2.290 RESID 134 (F): CB 41.217 41.217 41.144 0.073 RESID 134 (F): H 8.797 8.797 6.949 1.848 RESID 136 (G): C 171.616 171.616 174.833 -3.217 RESID 137 (N): N 119.394 119.394 116.762 2.632 RESID 137 (N): C 174.500 174.500 173.620 0.880 RESID 137 (N): CA 44.670 44.670 54.487 -9.817 RESID 137 (N): H 9.477 9.477 8.176 1.301 RESID 138 (D): N 120.608 120.608 119.369 1.239 RESID 138 (D): C 176.987 176.987 174.545 2.442 RESID 138 (D): CA 52.992 52.992 53.000 -0.008 RESID 138 (D): H 8.216 8.216 8.165 0.051 RESID 139 (A): N 124.371 124.371 121.706 2.665 RESID 139 (A): C 178.472 178.472 178.765 -0.293 RESID 139 (A): CA 54.513 54.513 54.020 0.492 RESID 139 (A): CB 18.045 18.045 19.468 -1.423 RESID 139 (A): H 8.565 8.565 8.559 0.006 RESID 140 (E): N 115.022 115.022 118.007 -2.985 RESID 140 (E): C 177.027 177.027 175.781 1.246 RESID 140 (E): CA 56.181 56.181 57.578 -1.397 RESID 140 (E): CB 28.619 28.619 30.568 -1.949 RESID 140 (E): H 8.616 8.616 8.488 0.128 RESID 141 (D): N 121.913 121.913 119.720 2.193 RESID 141 (D): C 175.923 175.923 174.557 1.366 RESID 141 (D): CA 54.736 54.736 53.269 1.467 RESID 141 (D): CB 41.305 41.305 43.362 -2.058 RESID 141 (D): H 7.636 7.636 7.893 -0.257 RESID 142 (L): N 127.651 127.651 126.567 1.084 RESID 142 (L): CA 50.955 50.955 52.795 -1.840 RESID 142 (L): CB 42.343 42.343 43.701 -1.358 RESID 142 (L): H 9.479 9.479 8.002 1.477 RESID 143 (P): C 177.924 177.924 175.571 2.353 RESID 144 (F): N 114.483 114.483 120.382 -5.899 RESID 144 (F): C 175.055 175.055 174.922 0.133 RESID 144 (F): CA 55.543 55.543 54.631 0.912 RESID 144 (F): CB 40.581 40.581 41.040 -0.459 RESID 144 (F): H 8.637 8.637 7.206 1.431 RESID 145 (K): N 121.342 121.342 119.869 1.473 RESID 145 (K): C 176.925 176.925 177.889 -0.964 RESID 145 (K): CA 53.043 53.043 54.593 -1.550 RESID 145 (K): CB 33.804 33.804 34.326 -0.522 RESID 145 (K): H 9.418 9.418 8.634 0.784 RESID 146 (K): N 123.378 123.378 118.221 5.157 RESID 146 (K): CA 57.883 57.883 58.429 -0.546 RESID 146 (K): CB 32.008 32.008 32.893 -0.885 RESID 146 (K): H 9.002 9.002 8.731 0.271 RESID 147 (G): C 174.315 174.315 172.991 1.324 RESID 148 (E): N 121.392 121.392 120.030 1.362 RESID 148 (E): C 174.998 174.998 175.314 -0.316 RESID 148 (E): CA 56.867 56.867 56.016 0.851 RESID 148 (E): CB 31.649 31.649 31.056 0.593 RESID 148 (E): H 7.937 7.937 7.488 0.449 RESID 149 (I): N 120.124 120.124 122.700 -2.576 RESID 149 (I): C 176.647 176.647 175.300 1.347 RESID 149 (I): CA 58.621 58.621 60.919 -2.298 RESID 149 (I): CB 36.952 36.952 38.472 -1.520 RESID 149 (I): H 8.346 8.346 8.533 -0.187 RESID 150 (L): N 126.950 126.950 124.776 2.174 RESID 150 (L): CA 51.967 51.967 52.924 -0.957 RESID 150 (L): CB 44.182 44.182 45.571 -1.389 RESID 150 (L): H 8.988 8.988 9.168 -0.180 RESID 151 (V): C 175.670 175.670 175.957 -0.287 RESID 152 (I): N 124.997 124.997 129.209 -4.212 RESID 152 (I): CA 58.331 58.331 60.188 -1.857 RESID 152 (I): CB 34.093 34.093 34.593 -0.500 RESID 152 (I): H 8.673 8.673 8.281 0.392 RESID 153 (I): N 124.710 124.710 126.845 -2.135 RESID 153 (I): C 176.264 176.264 174.977 1.287 RESID 154 (E): N 117.398 117.398 115.998 1.400 RESID 154 (E): C 173.959 173.959 174.308 -0.349 RESID 154 (E): CA 55.289 55.289 54.779 0.511 RESID 154 (E): CB 32.842 32.842 33.447 -0.605 RESID 154 (E): H 7.818 7.818 8.430 -0.612 RESID 155 (K): N 121.130 121.130 122.297 -1.167 RESID 155 (K): CA 53.022 53.022 53.069 -0.048 RESID 155 (K): CB 32.663 32.663 33.697 -1.034 RESID 155 (K): H 8.654 8.654 9.132 -0.478 RESID 157 (E): C 175.190 175.190 175.866 -0.676 RESID 157 (E): CA 53.785 53.785 53.888 -0.103 RESID 157 (E): CB 32.685 32.685 31.859 0.826 RESID 158 (E): N 117.425 117.425 119.667 -2.242 RESID 158 (E): C 178.600 178.600 176.999 1.601 RESID 158 (E): CA 59.044 59.044 58.129 0.915 RESID 158 (E): CB 29.706 29.706 30.017 -0.311 RESID 158 (E): H 8.678 8.678 8.839 -0.161 RESID 159 (Q): N 110.925 110.925 115.185 -4.260 RESID 159 (Q): C 175.539 175.539 175.030 0.509 RESID 159 (Q): CA 54.942 54.942 56.125 -1.183 RESID 159 (Q): CB 28.572 28.572 29.701 -1.129 RESID 159 (Q): H 8.483 8.483 8.090 0.393 RESID 160 (W): N 120.171 120.171 119.732 0.439 RESID 160 (W): C 173.444 173.444 174.613 -1.169 RESID 160 (W): CA 56.175 56.175 56.570 -0.395 RESID 160 (W): CB 31.796 31.796 32.692 -0.896 RESID 160 (W): H 6.826 6.826 7.792 -0.966 RESID 161 (W): N 120.687 120.687 122.053 -1.366 RESID 161 (W): C 174.736 174.736 175.737 -1.001 RESID 161 (W): CA 51.889 51.889 54.499 -2.610 RESID 161 (W): CB 32.772 32.772 32.084 0.688 RESID 161 (W): H 8.462 8.462 9.550 -1.088 RESID 162 (S): N 115.691 115.691 119.748 -4.057 RESID 162 (S): C 174.320 174.320 173.390 0.930 RESID 162 (S): CA 57.011 57.011 58.200 -1.189 RESID 162 (S): CB 63.948 63.948 63.419 0.529 RESID 162 (S): H 8.830 8.830 9.217 -0.387 RESID 163 (A): N 130.630 130.630 128.344 2.286 RESID 163 (A): CA 50.029 50.029 49.973 0.056 RESID 163 (A): CB 25.500 25.500 22.164 3.336 RESID 163 (A): H 9.585 9.585 9.109 0.476 RESID 164 (R): N 117.526 117.526 121.456 -3.930 RESID 164 (R): C 176.719 176.719 176.631 0.088 RESID 164 (R): CA 52.975 52.975 54.341 -1.366 RESID 164 (R): CB 34.260 34.260 30.640 3.620 RESID 164 (R): H 9.097 9.097 9.034 0.063 RESID 165 (N): N 123.935 123.935 122.679 1.256 RESID 165 (N): C 178.484 178.484 176.913 1.571 RESID 165 (N): CA 50.332 50.332 54.529 -4.197 RESID 165 (N): CB 39.487 39.487 39.647 -0.160 RESID 165 (N): H 8.756 8.756 9.102 -0.346 RESID 166 (K): N 118.464 118.464 120.630 -2.166 RESID 166 (K): C 176.967 176.967 177.245 -0.278 RESID 166 (K): CA 58.430 58.430 58.816 -0.386 RESID 166 (K): CB 30.918 30.918 32.400 -1.482 RESID 166 (K): H 8.915 8.915 9.462 -0.547 RESID 167 (D): N 118.138 118.138 116.162 1.976 RESID 167 (D): C 176.464 176.464 176.751 -0.287 RESID 167 (D): CA 54.212 54.212 54.970 -0.758 RESID 167 (D): CB 41.178 41.178 41.210 -0.032 RESID 167 (D): H 7.508 7.508 8.284 -0.776 RESID 168 (G): N 107.901 107.901 106.914 0.987 RESID 168 (G): C 173.613 173.613 173.794 -0.181 RESID 168 (G): CA 44.783 44.783 44.852 -0.069 RESID 168 (G): H 8.173 8.173 7.907 0.266 RESID 169 (R): N 124.324 124.324 121.329 2.995 RESID 169 (R): CA 56.106 56.106 56.380 -0.274 RESID 169 (R): CB 29.648 29.648 31.249 -1.601 RESID 169 (R): H 7.998 7.998 8.061 -0.063 RESID 170 (V): C 177.590 177.590 175.013 2.577 RESID 171 (G): N 112.582 112.582 113.066 -0.484 RESID 171 (G): C 170.991 170.991 172.419 -1.428 RESID 171 (G): CA 45.361 45.361 44.451 0.910 RESID 171 (G): H 9.013 9.013 8.595 0.418 RESID 172 (M): N 117.368 117.368 120.656 -3.288 RESID 172 (M): C 177.921 177.921 176.642 1.279 RESID 172 (M): CA 53.536 53.536 56.641 -3.105 RESID 172 (M): CB 30.838 30.838 33.991 -3.153 RESID 172 (M): H 8.885 8.885 8.370 0.515 RESID 173 (I): N 113.130 113.130 117.825 -4.695 RESID 173 (I): CA 56.284 56.284 57.936 -1.652 RESID 173 (I): CB 40.870 40.870 40.645 0.225 RESID 173 (I): H 9.704 9.704 9.485 0.219 RESID 174 (P): C 176.714 176.714 177.621 -0.907 RESID 174 (P): CA 66.290 66.290 61.301 4.989 RESID 174 (P): CB 28.993 28.993 30.702 -1.709 RESID 175 (V): N 128.066 128.066 123.641 4.425 RESID 175 (V): CA 59.356 59.356 67.001 -7.645 RESID 175 (V): H 7.327 7.327 8.172 -0.845 RESID 176 (P): C 176.351 176.351 176.516 -0.165 RESID 177 (Y): N 115.756 115.756 116.568 -0.812 RESID 177 (Y): C 175.011 175.011 175.154 -0.143 RESID 177 (Y): CA 56.756 56.756 57.593 -0.837 RESID 177 (Y): CB 37.507 37.507 39.211 -1.704 RESID 177 (Y): H 7.784 7.784 7.433 0.351 RESID 178 (V): N 111.428 111.428 114.932 -3.504 RESID 178 (V): C 173.417 173.417 175.149 -1.732 RESID 178 (V): CA 58.307 58.307 59.040 -0.733 RESID 178 (V): CB 34.602 34.602 35.397 -0.795 RESID 178 (V): H 7.801 7.801 7.519 0.282 RESID 179 (E): N 118.581 118.581 118.656 -0.075 RESID 179 (E): C 175.225 175.225 175.688 -0.463 RESID 179 (E): CA 53.114 53.114 55.121 -2.007 RESID 179 (E): CB 32.712 32.712 29.874 2.838 RESID 179 (E): H 8.819 8.819 8.462 0.357 RESID 180 (K): N 124.167 124.167 120.542 3.625 RESID 180 (K): C 176.303 176.303 175.296 1.007 RESID 180 (K): CA 57.318 57.318 56.012 1.306 RESID 180 (K): CB 31.675 31.675 32.691 -1.016 RESID 180 (K): H 8.775 8.775 7.953 0.822 RESID 181 (L): N 125.157 125.157 123.913 1.244 RESID 181 (L): C 176.462 176.462 178.448 -1.986 RESID 181 (L): CA 54.470 54.470 57.229 -2.759 RESID 181 (L): CB 41.625 41.625 42.787 -1.162 RESID 181 (L): H 8.084 8.084 8.474 -0.390 RESID 182 (V): N 123.167 123.167 119.269 3.898 RESID 182 (V): C 175.983 175.983 174.365 1.618 RESID 182 (V): CA 61.613 61.613 62.279 -0.666 RESID 182 (V): CB 32.085 32.085 29.953 2.131 RESID 182 (V): H 8.345 8.345 8.136 0.209 RESID 183 (R): N 125.775 125.775 120.302 5.473 RESID 183 (R): CA 57.801 57.801 55.472 2.329 RESID 183 (R): CB 30.091 30.091 31.508 -1.417 RESID 183 (R): H 8.530 8.530 8.175 0.355 RESID 184 (S): C 173.239 173.239 174.834 -1.595 RESID 185 (S): N 116.511 116.511 117.795 -1.284 RESID 185 (S): CA 58.428 58.428 62.135 -3.707 RESID 185 (S): CB 69.737 69.737 62.384 7.353 RESID 185 (S): H 7.944 7.944 8.745 -0.801 RESID 190 (H): C 176.953 176.953 175.189 1.764 RESID 190 (H): CA 54.229 54.229 56.694 -2.465 RESID 190 (H): CB 35.112 35.112 28.448 6.664 RESID 191 (G): N 109.491 109.491 114.337 -4.846 RESID 191 (G): C 172.295 172.295 173.546 -1.251 RESID 191 (G): CA 45.227 45.227 45.057 0.170 RESID 191 (G): H 8.719 8.719 7.922 0.797 RESID 192 (N): N 118.700 118.700 117.644 1.056 RESID 192 (N): HA 4.312 4.312 4.602 -0.290 RESID 192 (N): C 176.369 176.369 176.519 -0.150 RESID 192 (N): CA 57.787 57.787 54.126 3.662 RESID 192 (N): H 7.508 7.508 8.384 -0.876 RESID 193 (R): N 120.743 120.743 118.788 1.955 RESID 193 (R): H 9.032 9.032 8.403 0.629 RESID 197 (S): HA 4.388 4.388 3.976 0.412 RESID 197 (S): C 174.133 174.133 173.535 0.598 RESID 197 (S): CA 58.128 58.128 61.073 -2.945 RESID 197 (S): CB 62.966 62.966 62.551 0.415 RESID 198 (Y): N 121.435 121.435 123.655 -2.220 RESID 198 (Y): HA 4.543 4.543 4.500 0.043 RESID 198 (Y): C 176.230 176.230 177.261 -1.031 RESID 198 (Y): CA 57.536 57.536 58.958 -1.422 RESID 198 (Y): CB 38.279 38.279 39.165 -0.886 RESID 198 (Y): H 8.071 8.071 8.029 0.042 RESID 199 (G): N 110.039 110.039 115.516 -5.477 RESID 199 (G): C 173.475 173.475 173.711 -0.236 RESID 199 (G): CA 44.805 44.805 45.897 -1.092 RESID 199 (G): H 8.162 8.162 8.085 0.077 RESID 200 (I): N 121.530 121.530 121.122 0.408 RESID 200 (I): CA 58.102 58.102 58.256 -0.154 RESID 200 (I): CB 37.760 37.760 40.149 -2.389 RESID 200 (I): H 7.851 7.851 7.534 0.317 RESID 201 (P): C 176.485 176.485 176.226 0.259 RESID 201 (P): CA 53.893 53.893 63.800 -9.907 RESID 201 (P): CB 29.042 29.042 31.933 -2.891 RESID 202 (E): N 122.468 122.468 116.727 5.741 RESID 202 (E): CA 62.490 62.490 55.703 6.787 RESID 202 (E): CB 31.170 31.170 29.632 1.538 RESID 202 (E): H 8.328 8.328 8.414 -0.086 RESID 203 (P): CA 62.803 62.803 62.365 0.438 RESID 203 (P): CB 31.220 31.220 32.183 -0.963 RESID 204 (A): N 123.251 123.251 128.450 -5.199 RESID 204 (A): HA 4.180 4.180 3.986 0.194 RESID 204 (A): CA 52.124 52.124 53.807 -1.683 RESID 204 (A): CB 18.892 18.892 18.657 0.235 RESID 204 (A): H 8.308 8.308 8.745 -0.437 RESID 205 (H): N 117.874 117.874 115.080 2.794 RESID 205 (H): C 173.282 173.282 176.062 -2.780 RESID 205 (H): H 8.045 8.045 8.510 -0.465 RESID 206 (A): N 125.519 125.519 120.356 5.163 RESID 206 (A): HA 4.204 4.204 4.429 -0.225 RESID 206 (A): CA 40.196 40.196 52.637 -12.441 RESID 206 (A): CB 19.407 19.407 19.288 0.118 RESID 206 (A): H 8.061 8.061 8.082 -0.021 RESID 207 (Y): N 120.381 120.381 119.435 0.946 RESID 207 (Y): HA 4.570 4.570 4.503 0.067 RESID 207 (Y): CA 52.572 52.572 58.179 -5.607 RESID 207 (Y): CB 41.333 41.333 38.975 2.358 RESID 207 (Y): H 8.199 8.199 8.415 -0.216 RESID 208 (A): HA 4.281 4.281 3.990 0.291 RESID 208 (A): C 177.736 177.736 176.689 1.047 RESID 208 (A): CA 52.084 52.084 53.166 -1.082 RESID 208 (A): CB 18.999 18.999 18.226 0.773 RESID 209 (Q): N 119.295 119.295 116.696 2.599 RESID 209 (Q): CA 61.474 61.474 56.054 5.420 RESID 209 (Q): CB 32.039 32.039 28.950 3.090 RESID 209 (Q): H 8.125 8.125 8.532 -0.407 RESID 210 (P): HA 4.395 4.395 4.460 -0.065 RESID 210 (P): CA 62.584 62.584 63.550 -0.966 RESID 211 (Q): HA 4.377 4.377 4.384 -0.007 RESID 211 (Q): CA 55.859 55.859 55.801 0.058 RESID 211 (Q): CB 29.577 29.577 29.060 0.517 RESID 212 (T): C 176.551 176.551 174.916 1.635 RESID 212 (T): CB 69.890 69.890 69.152 0.738 RESID 213 (T): N 108.487 108.487 116.246 -7.759 RESID 213 (T): CA 61.236 61.236 62.263 -1.027 RESID 213 (T): CB 69.091 69.091 68.489 0.602 RESID 213 (T): H 8.243 8.243 7.742 0.501 RESID 214 (T): N 119.445 119.445 120.486 -1.041 RESID 214 (T): CA 59.425 59.425 59.156 0.269 RESID 214 (T): CB 69.251 69.251 70.009 -0.758 RESID 214 (T): H 8.188 8.188 8.182 0.006 RESID 215 (P): HA 4.361 4.361 4.752 -0.391 RESID 215 (P): C 175.422 175.422 175.321 0.101 RESID 215 (P): CA 63.320 63.320 62.639 0.681 RESID 215 (P): CB 31.918 31.918 32.515 -0.597 RESID 216 (L): N 121.602 121.602 123.386 -1.784 RESID 216 (L): CA 52.203 52.203 52.372 -0.169 RESID 216 (L): CB 42.451 42.451 43.966 -1.515 RESID 216 (L): H 7.891 7.891 8.073 -0.182 RESID 217 (P): HA 4.398 4.398 4.900 -0.502 RESID 217 (P): C 176.577 176.577 175.887 0.690 RESID 217 (P): CA 62.984 62.984 62.916 0.068 RESID 217 (P): CB 32.056 32.056 30.550 1.506 RESID 218 (A): N 124.087 124.087 125.589 -1.502 RESID 218 (A): HA 4.309 4.309 4.420 -0.111 RESID 218 (A): C 177.844 177.844 178.065 -0.221 RESID 218 (A): CA 52.379 52.379 52.889 -0.510 RESID 218 (A): CB 19.133 19.133 19.961 -0.828 RESID 218 (A): H 8.261 8.261 8.099 0.162 RESID 219 (V): N 118.942 118.942 116.775 2.167 RESID 219 (V): HA 4.142 4.142 4.269 -0.127 RESID 219 (V): CA 62.102 62.102 63.216 -1.114 RESID 219 (V): CB 32.923 32.923 32.289 0.634 RESID 219 (V): H 8.049 8.049 7.968 0.081 RESID 220 (S): N 119.207 119.207 118.416 0.791 RESID 220 (S): HA 4.436 4.436 4.577 -0.141 RESID 220 (S): CA 57.813 57.813 58.144 -0.331 RESID 220 (S): CB 63.375 63.375 62.920 0.455 RESID 220 (S): H 8.275 8.275 7.795 0.480 RESID 221 (G): N 110.973 110.973 112.747 -1.774 RESID 221 (G): C 173.962 173.962 173.208 0.754 RESID 221 (G): CA 45.286 45.286 45.399 -0.113 RESID 221 (G): H 8.374 8.374 8.164 0.210 RESID 222 (S): N 115.516 115.516 117.738 -2.222 RESID 222 (S): HA 4.763 4.763 4.868 -0.105 RESID 222 (S): CA 56.407 56.407 55.392 1.015 RESID 222 (S): CB 63.993 63.993 64.151 -0.158 RESID 222 (S): H 8.155 8.155 8.323 -0.168 RESID 223 (P): HA 4.417 4.417 4.557 -0.140 RESID 223 (P): CA 63.805 63.805 63.084 0.722 RESID 223 (P): CB 32.090 32.090 32.133 -0.043 RESID 224 (G): N 109.149 109.149 111.518 -2.369 RESID 224 (G): C 173.813 173.813 173.314 0.499 RESID 224 (G): CA 44.512 44.512 45.399 -0.887 RESID 224 (G): H 8.376 8.376 8.876 -0.500 RESID 225 (A): N 123.599 123.599 120.027 3.572 RESID 225 (A): C 177.341 177.341 175.718 1.623 RESID 225 (A): CA 51.878 51.878 51.062 0.816 RESID 225 (A): CB 19.169 19.169 21.279 -2.110 RESID 225 (A): H 7.959 7.959 7.471 0.488 RESID 226 (A): N 123.218 123.218 126.113 -2.895 RESID 226 (A): HA 4.350 4.350 4.320 0.030 RESID 226 (A): C 177.520 177.520 176.571 0.949 RESID 226 (A): CA 52.535 52.535 52.267 0.268 RESID 226 (A): CB 19.171 19.171 17.763 1.408 RESID 226 (A): H 8.169 8.169 8.436 -0.267 RESID 227 (I): N 120.086 120.086 123.936 -3.850 RESID 227 (I): HA 4.201 4.201 4.310 -0.109 RESID 227 (I): C 174.814 174.814 174.340 0.474 RESID 227 (I): CA 60.929 60.929 61.453 -0.524 RESID 227 (I): CB 38.872 38.872 41.130 -2.258 RESID 227 (I): H 8.037 8.037 7.872 0.165 RESID 228 (T): N 117.224 117.224 120.233 -3.009 RESID 228 (T): HA 4.203 4.203 4.556 -0.353 RESID 228 (T): CA 57.108 57.108 62.084 -4.976 RESID 228 (T): CB 69.945 69.945 68.781 1.164 RESID 228 (T): H 7.775 7.775 7.947 -0.172 RESID 229 (P): HA 4.750 4.750 4.501 0.249 RESID 229 (P): CA 62.480 62.480 62.871 -0.391 RESID 229 (P): CB 33.995 33.995 31.750 2.245 RESID 230 (L): N 123.629 123.629 125.861 -2.232 RESID 230 (L): CA 53.076 53.076 53.108 -0.032 RESID 230 (L): CB 40.608 40.608 41.658 -1.050 RESID 230 (L): H 8.453 8.453 8.243 0.210 RESID 231 (P): HA 4.412 4.412 4.449 -0.037 RESID 231 (P): C 176.571 176.571 176.724 -0.153 RESID 231 (P): CA 63.225 63.225 62.962 0.263 RESID 231 (P): CB 31.191 31.191 32.165 -0.974 RESID 232 (S): N 115.169 115.169 121.787 -6.618 RESID 232 (S): HA 4.450 4.450 4.487 -0.037 RESID 232 (S): CA 58.604 58.604 58.668 -0.064 RESID 232 (S): CB 63.962 63.962 62.496 1.466 RESID 232 (S): H 8.280 8.280 8.621 -0.341 RESID 233 (T): N 115.155 115.155 115.860 -0.705 RESID 233 (T): HA 4.351 4.351 4.141 0.210 RESID 233 (T): C 177.237 177.237 174.757 2.480 RESID 233 (T): CA 61.939 61.939 62.697 -0.758 RESID 233 (T): CB 68.986 68.986 69.370 -0.384 RESID 233 (T): H 8.096 8.096 8.243 -0.147 RESID 234 (Q): N 122.040 122.040 120.417 1.623 RESID 234 (Q): HA 4.681 4.681 3.994 0.687 RESID 234 (Q): C 176.177 176.177 174.243 1.934 RESID 234 (Q): CA 55.861 55.861 56.559 -0.698 RESID 234 (Q): CB 28.583 28.583 27.421 1.162 RESID 234 (Q): H 8.256 8.256 8.601 -0.345 RESID 235 (N): N 119.506 119.506 119.698 -0.192 RESID 235 (N): HA 4.775 4.775 4.716 0.059 RESID 235 (N): C 174.974 174.974 174.089 0.885 RESID 235 (N): CA 53.191 53.191 52.461 0.730 RESID 235 (N): CB 38.511 38.511 39.396 -0.885 RESID 235 (N): H 8.346 8.346 8.262 0.084 RESID 236 (G): N 109.378 109.378 107.095 2.283 RESID 236 (G): CA 44.023 44.023 44.443 -0.420 RESID 236 (G): H 7.939 7.939 8.555 -0.616 RESID 237 (P): HA 4.336 4.336 4.512 -0.176 RESID 237 (P): C 175.942 175.942 176.471 -0.529 RESID 237 (P): CA 62.797 62.797 61.936 0.861 RESID 237 (P): CB 27.421 27.421 31.892 -4.471 RESID 238 (V): N 120.535 120.535 122.935 -2.400 RESID 238 (V): HA 4.195 4.195 3.856 0.339 RESID 238 (V): C 173.775 173.775 175.075 -1.300 RESID 238 (V): CA 61.173 61.173 62.952 -1.779 RESID 238 (V): CB 38.328 38.328 31.910 6.418 RESID 238 (V): H 7.986 7.986 7.559 0.427 RESID 239 (F): N 123.522 123.522 125.128 -1.606 RESID 239 (F): HA 5.539 5.539 5.145 0.394 RESID 239 (F): C 174.207 174.207 174.704 -0.497 RESID 239 (F): CA 56.993 56.993 56.555 0.438 RESID 239 (F): CB 41.743 41.743 40.181 1.562 RESID 239 (F): H 8.927 8.927 8.761 0.166 RESID 240 (A): N 120.871 120.871 126.588 -5.717 RESID 240 (A): HA 5.352 5.352 5.588 -0.236 RESID 240 (A): C 174.639 174.639 175.878 -1.239 RESID 240 (A): CA 49.736 49.736 50.257 -0.520 RESID 240 (A): CB 23.480 23.480 22.476 1.004 RESID 240 (A): H 9.398 9.398 9.104 0.294 RESID 241 (K): N 121.227 121.227 124.708 -3.481 RESID 241 (K): HA 5.373 5.373 5.036 0.337 RESID 241 (K): C 176.772 176.772 176.222 0.550 RESID 241 (K): CA 53.128 53.128 53.842 -0.714 RESID 241 (K): CB 34.850 34.850 33.756 1.094 RESID 241 (K): H 8.947 8.947 8.669 0.278 RESID 242 (A): N 126.833 126.833 131.384 -4.551 RESID 242 (A): HA 4.764 4.764 4.708 0.056 RESID 242 (A): C 178.506 178.506 177.745 0.761 RESID 242 (A): CA 52.788 52.788 51.716 1.072 RESID 242 (A): CB 19.084 19.084 18.222 0.862 RESID 242 (A): H 9.373 9.373 8.563 0.810 RESID 243 (I): N 118.731 118.731 119.404 -0.673 RESID 243 (I): HA 4.454 4.454 4.196 0.258 RESID 243 (I): C 174.773 174.773 176.221 -1.448 RESID 243 (I): CA 60.613 60.613 62.244 -1.631 RESID 243 (I): CB 39.232 39.232 38.465 0.767 RESID 243 (I): H 8.933 8.933 8.143 0.790 RESID 244 (Q): N 121.616 121.616 120.093 1.523 RESID 244 (Q): HA 4.283 4.283 4.481 -0.198 RESID 244 (Q): C 172.815 172.815 174.557 -1.742 RESID 244 (Q): CA 54.750 54.750 54.343 0.407 RESID 244 (Q): CB 31.469 31.469 31.860 -0.392 RESID 244 (Q): H 7.438 7.438 7.822 -0.384 RESID 245 (K): N 124.215 124.215 123.233 0.982 RESID 245 (K): HA 3.962 3.962 4.231 -0.269 RESID 245 (K): C 175.679 175.679 176.329 -0.650 RESID 245 (K): CA 56.413 56.413 56.964 -0.551 RESID 245 (K): CB 32.847 32.847 33.281 -0.434 RESID 245 (K): H 8.318 8.318 8.551 -0.233 RESID 246 (R): N 127.327 127.327 122.063 5.264 RESID 246 (R): HA 4.221 4.221 4.674 -0.453 RESID 246 (R): CA 56.279 56.279 54.393 1.886 RESID 246 (R): CB 32.987 32.987 33.214 -0.227 RESID 246 (R): H 9.248 9.248 8.712 0.536 RESID 249 (C): HA 4.260 4.260 4.181 0.079 RESID 249 (C): CA 55.886 55.886 57.218 -1.332 RESID 249 (C): CB 34.146 34.146 29.035 5.111 RESID 250 (A): HA 3.926 3.926 4.104 -0.178 RESID 250 (A): CA 54.344 54.344 54.058 0.286 RESID 250 (A): CB 18.342 18.342 18.519 -0.177 RESID 251 (Y): N 110.618 110.618 110.786 -0.168 RESID 251 (Y): HA 4.489 4.489 4.800 -0.311 RESID 251 (Y): C 175.286 175.286 174.852 0.434 RESID 251 (Y): CA 56.137 56.137 54.491 1.646 RESID 251 (Y): CB 37.203 37.203 38.368 -1.165 RESID 251 (Y): H 7.037 7.037 6.947 0.090 RESID 252 (D): N 121.835 121.835 123.674 -1.839 RESID 252 (D): HA 4.763 4.763 4.943 -0.180 RESID 252 (D): CA 52.351 52.351 54.646 -2.295 RESID 252 (D): CB 39.995 39.995 40.914 -0.919 RESID 252 (D): H 7.339 7.339 7.588 -0.249 RESID 253 (K): N 123.177 123.177 124.132 -0.955 RESID 253 (K): HA 4.270 4.270 4.309 -0.039 RESID 253 (K): C 177.724 177.724 177.579 0.145 RESID 253 (K): CA 57.036 57.036 58.456 -1.420 RESID 253 (K): H 8.396 8.396 8.631 -0.235 RESID 254 (T): N 108.317 108.317 111.769 -3.452 RESID 254 (T): HA 4.517 4.517 4.485 0.032 RESID 254 (T): C 174.012 174.012 173.427 0.585 RESID 254 (T): CA 61.036 61.036 61.164 -0.128 RESID 254 (T): CB 69.307 69.307 68.255 1.052 RESID 254 (T): H 8.217 8.217 8.357 -0.140 RESID 255 (A): N 124.762 124.762 124.597 0.165 RESID 255 (A): HA 4.524 4.524 5.117 -0.593 RESID 255 (A): C 176.630 176.630 175.892 0.738 RESID 255 (A): CA 51.352 51.352 50.296 1.056 RESID 255 (A): CB 20.135 20.135 19.977 0.158 RESID 255 (A): H 7.096 7.096 7.652 -0.556 RESID 256 (L): N 124.379 124.379 125.880 -1.501 RESID 256 (L): HA 4.328 4.328 4.357 -0.029 RESID 256 (L): C 176.007 176.007 175.254 0.753 RESID 256 (L): CA 53.502 53.502 54.764 -1.262 RESID 256 (L): CB 44.665 44.665 43.866 0.799 RESID 256 (L): H 8.889 8.889 8.342 0.547 RESID 257 (A): N 129.619 129.619 125.465 4.154 RESID 257 (A): HA 4.445 4.445 4.425 0.020 RESID 257 (A): C 176.813 176.813 176.065 0.748 RESID 257 (A): CA 51.179 51.179 50.796 0.383 RESID 257 (A): CB 18.973 18.973 20.169 -1.196 RESID 257 (A): H 8.529 8.529 8.314 0.215 RESID 258 (L): N 119.300 119.300 123.098 -3.798 RESID 258 (L): HA 4.782 4.782 4.701 0.081 RESID 258 (L): CA 53.259 53.259 53.965 -0.706 RESID 258 (L): CB 45.972 45.972 46.111 -0.139 RESID 258 (L): H 8.505 8.505 8.490 0.015 RESID 259 (E): N 123.919 123.919 121.213 2.706 RESID 259 (E): HA 4.516 4.516 4.559 -0.043 RESID 259 (E): C 175.795 175.795 175.209 0.586 RESID 259 (E): CA 52.896 52.896 54.333 -1.437 RESID 259 (E): H 8.943 8.943 8.545 0.398 RESID 260 (V): N 122.122 122.122 120.270 1.852 RESID 260 (V): HA 2.923 2.923 3.995 -1.072 RESID 260 (V): C 177.964 177.964 177.887 0.077 RESID 260 (V): CA 65.417 65.417 63.442 1.975 RESID 260 (V): CB 30.668 30.668 31.180 -0.512 RESID 260 (V): H 8.956 8.956 8.417 0.539 RESID 261 (G): N 116.009 116.009 117.874 -1.865 RESID 261 (G): C 176.288 176.288 173.462 2.826 RESID 261 (G): CA 44.210 44.210 44.991 -0.781 RESID 261 (G): H 8.799 8.799 9.039 -0.240 RESID 262 (D): N 121.945 121.945 119.006 2.939 RESID 262 (D): HA 4.423 4.423 4.992 -0.569 RESID 262 (D): C 175.381 175.381 174.942 0.439 RESID 262 (D): CA 55.243 55.243 52.385 2.858 RESID 262 (D): CB 41.819 41.819 43.913 -2.094 RESID 262 (D): H 8.180 8.180 7.759 0.421 RESID 263 (I): N 121.452 121.452 122.507 -1.055 RESID 263 (I): HA 4.707 4.707 4.600 0.107 RESID 263 (I): C 174.996 174.996 176.039 -1.043 RESID 263 (I): CA 59.289 59.289 59.704 -0.415 RESID 263 (I): CB 36.987 36.987 37.588 -0.601 RESID 263 (I): H 8.460 8.460 8.527 -0.067 RESID 264 (V): N 128.756 128.756 129.906 -1.150 RESID 264 (V): HA 4.309 4.309 4.093 0.216 RESID 264 (V): C 175.486 175.486 175.153 0.333 RESID 264 (V): CA 59.091 59.091 61.841 -2.750 RESID 264 (V): CB 34.541 34.541 31.279 3.262 RESID 264 (V): H 9.479 9.479 9.336 0.143 RESID 265 (K): N 128.101 128.101 128.671 -0.570 RESID 265 (K): HA 4.342 4.342 4.568 -0.226 RESID 265 (K): C 175.531 175.531 175.472 0.059 RESID 265 (K): CA 55.620 55.620 55.085 0.535 RESID 265 (K): CB 33.149 33.149 31.709 1.440 RESID 265 (K): H 8.715 8.715 8.441 0.274 RESID 266 (V): N 129.537 129.537 126.635 2.902 RESID 266 (V): HA 4.333 4.333 4.454 -0.121 RESID 266 (V): C 176.166 176.166 174.688 1.478 RESID 266 (V): CA 63.339 63.339 60.668 2.671 RESID 266 (V): CB 30.712 30.712 33.972 -3.260 RESID 266 (V): H 9.073 9.073 8.122 0.951 RESID 267 (T): N 120.020 120.020 122.377 -2.357 RESID 267 (T): HA 4.189 4.189 4.411 -0.222 RESID 267 (T): C 176.054 176.054 175.061 0.993 RESID 267 (T): CA 62.204 62.204 63.103 -0.899 RESID 267 (T): CB 68.200 68.200 69.465 -1.265 RESID 267 (T): H 9.130 9.130 8.518 0.612 RESID 268 (R): N 120.839 120.839 123.453 -2.614 RESID 268 (R): HA 4.236 4.236 4.610 -0.374 RESID 268 (R): CA 56.321 56.321 55.141 1.180 RESID 268 (R): CB 33.049 33.049 32.148 0.901 RESID 268 (R): H 7.631 7.631 7.984 -0.353 RESID 269 (M): N 125.443 125.443 125.803 -0.360 RESID 269 (M): C 174.392 174.392 174.199 0.193 RESID 269 (M): H 8.532 8.532 8.597 -0.065 RESID 270 (N): N 119.125 119.125 125.175 -6.050 RESID 270 (N): HA 4.546 4.546 5.020 -0.474 RESID 270 (N): C 172.133 172.133 175.306 -3.173 RESID 270 (N): CA 53.639 53.639 52.370 1.269 RESID 270 (N): CB 39.845 39.845 40.045 -0.200 RESID 270 (N): H 6.631 6.631 8.876 -2.245 RESID 271 (I): N 122.532 122.532 115.414 7.118 RESID 271 (I): HA 4.417 4.417 4.446 -0.029 RESID 271 (I): CA 63.348 63.348 62.254 1.094 RESID 271 (I): CB 38.198 38.198 37.643 0.555 RESID 271 (I): H 8.565 8.565 8.345 0.220 RESID 272 (N): HA 4.527 4.527 4.710 -0.183 RESID 272 (N): C 176.259 176.259 176.541 -0.282 RESID 272 (N): CA 53.225 53.225 53.542 -0.317 RESID 272 (N): CB 37.565 37.565 38.314 -0.749 RESID 273 (G): N 107.043 107.043 106.758 0.285 RESID 273 (G): C 173.216 173.216 172.690 0.526 RESID 273 (G): CA 45.299 45.299 44.839 0.460 RESID 273 (G): H 8.086 8.086 8.235 -0.149 RESID 274 (Q): N 120.624 120.624 120.067 0.557 RESID 274 (Q): HA 4.551 4.551 4.621 -0.070 RESID 274 (Q): C 175.039 175.039 174.926 0.113 RESID 274 (Q): CA 54.556 54.556 54.486 0.070 RESID 274 (Q): CB 33.698 33.698 30.502 3.196 RESID 274 (Q): H 8.045 8.045 7.898 0.147 RESID 275 (W): N 125.596 125.596 124.602 0.994 RESID 275 (W): HA 4.588 4.588 4.656 -0.068 RESID 275 (W): C 172.832 172.832 176.021 -3.189 RESID 275 (W): CA 55.296 55.296 53.993 1.303 RESID 275 (W): CB 31.393 31.393 30.445 0.948 RESID 275 (W): H 8.484 8.484 7.595 0.889 RESID 276 (E): N 119.012 119.012 120.336 -1.324 RESID 276 (E): HA 5.190 5.190 5.211 -0.021 RESID 276 (E): C 176.553 176.553 176.417 0.136 RESID 276 (E): CA 54.288 54.288 55.819 -1.532 RESID 276 (E): CB 32.851 32.851 31.276 1.575 RESID 276 (E): H 8.643 8.643 9.033 -0.390 RESID 277 (G): N 111.364 111.364 111.604 -0.240 RESID 277 (G): C 170.707 170.707 172.128 -1.421 RESID 277 (G): CA 46.723 46.723 43.976 2.747 RESID 277 (G): H 9.072 9.072 8.649 0.423 RESID 278 (E): N 117.733 117.733 122.266 -4.533 RESID 278 (E): HA 5.748 5.748 4.800 0.948 RESID 278 (E): C 176.051 176.051 175.147 0.904 RESID 278 (E): CA 53.620 53.620 55.060 -1.440 RESID 278 (E): CB 33.742 33.742 31.644 2.098 RESID 278 (E): H 8.810 8.810 8.237 0.573 RESID 279 (V): N 123.834 123.834 126.464 -2.630 RESID 279 (V): HA 4.404 4.404 4.364 0.040 RESID 279 (V): C 175.289 175.289 175.850 -0.561 RESID 279 (V): CA 61.166 61.166 60.028 1.138 RESID 279 (V): CB 34.123 34.123 34.262 -0.139 RESID 279 (V): H 8.887 8.887 8.768 0.119 RESID 280 (N): N 126.025 126.025 126.050 -0.025 RESID 280 (N): HA 4.435 4.435 4.457 -0.022 RESID 280 (N): C 175.205 175.205 175.486 -0.281 RESID 280 (N): CA 45.615 45.615 53.892 -8.277 RESID 280 (N): CB 37.386 37.386 38.019 -0.633 RESID 280 (N): H 9.322 9.322 9.236 0.086 RESID 281 (G): N 104.588 104.588 104.041 0.547 RESID 281 (G): C 173.944 173.944 173.408 0.536 RESID 281 (G): CA 45.224 45.224 45.012 0.212 RESID 281 (G): H 8.768 8.768 8.330 0.438 RESID 282 (R): N 122.567 122.567 121.591 0.976 RESID 282 (R): HA 4.559 4.559 4.613 -0.054 RESID 282 (R): C 174.350 174.350 174.451 -0.101 RESID 282 (R): CA 54.933 54.933 54.614 0.319 RESID 282 (R): CB 31.765 31.765 32.051 -0.286 RESID 282 (R): H 8.149 8.149 7.842 0.307 RESID 283 (K): N 121.565 121.565 126.887 -5.322 RESID 283 (K): HA 5.584 5.584 5.684 -0.100 RESID 283 (K): CA 54.143 54.143 54.821 -0.678 RESID 283 (K): CB 36.040 36.040 34.506 1.534 RESID 283 (K): H 8.424 8.424 8.571 -0.147 RESID 284 (G): C 173.006 173.006 172.321 0.685 RESID 284 (G): CA 45.886 45.886 45.438 0.448 RESID 285 (L): N 119.673 119.673 121.383 -1.710 RESID 285 (L): HA 5.718 5.718 5.422 0.296 RESID 285 (L): C 178.657 178.657 176.696 1.961 RESID 285 (L): CA 53.656 53.656 54.448 -0.792 RESID 285 (L): CB 44.813 44.813 42.874 1.939 RESID 285 (L): H 8.734 8.734 8.712 0.022 RESID 286 (F): N 118.785 118.785 120.665 -1.880 RESID 286 (F): HA 4.521 4.521 5.104 -0.583 RESID 286 (F): CA 57.592 57.592 54.202 3.390 RESID 286 (F): CB 40.669 40.669 39.807 0.862 RESID 286 (F): H 9.120 9.120 8.735 0.385 RESID 287 (P): HA 4.385 4.385 4.565 -0.180 RESID 287 (P): CA 62.814 62.814 62.659 0.155 RESID 287 (P): CB 32.133 32.133 31.438 0.695 RESID 288 (F): C 174.837 174.837 176.576 -1.739 RESID 288 (F): CA 59.020 59.020 59.646 -0.626 RESID 288 (F): CB 34.987 34.987 37.323 -2.336 RESID 289 (T): N 107.865 107.865 113.935 -6.070 RESID 289 (T): HA 3.589 3.589 3.741 -0.152 RESID 289 (T): C 176.125 176.125 174.914 1.211 RESID 289 (T): CA 62.243 62.243 64.150 -1.907 RESID 289 (T): CB 69.365 69.365 67.886 1.479 RESID 289 (T): H 6.453 6.453 7.769 -1.316 RESID 290 (H): N 119.462 119.462 117.636 1.826 RESID 290 (H): HA 4.196 4.196 4.823 -0.627 RESID 290 (H): C 175.165 175.165 173.881 1.284 RESID 290 (H): CA 57.635 57.635 55.797 1.837 RESID 290 (H): CB 29.840 29.840 31.640 -1.800 RESID 290 (H): H 7.835 7.835 7.761 0.074 RESID 291 (V): N 110.050 110.050 113.995 -3.945 RESID 291 (V): HA 5.445 5.445 5.395 0.050 RESID 291 (V): C 173.386 173.386 174.768 -1.382 RESID 291 (V): CA 57.794 57.794 58.603 -0.809 RESID 291 (V): CB 35.784 35.784 35.237 0.547 RESID 291 (V): H 7.562 7.562 7.647 -0.085 RESID 292 (K): N 119.445 119.445 121.439 -1.994 RESID 292 (K): HA 4.857 4.857 4.782 0.075 RESID 292 (K): C 176.512 176.512 175.621 0.891 RESID 292 (K): CA 54.647 54.647 54.429 0.218 RESID 292 (K): CB 35.665 35.665 36.033 -0.368 RESID 292 (K): H 8.753 8.753 8.259 0.494 RESID 293 (I): N 128.707 128.707 125.911 2.796 RESID 293 (I): HA 4.509 4.509 4.486 0.023 RESID 293 (I): C 175.666 175.666 176.672 -1.006 RESID 293 (I): CA 62.563 62.563 60.936 1.627 RESID 293 (I): CB 38.076 38.076 36.386 1.690 RESID 293 (I): H 9.107 9.107 8.904 0.203 RESID 294 (F): N 126.638 126.638 124.880 1.758 RESID 294 (F): HA 4.898 4.898 4.977 -0.079 RESID 294 (F): C 175.838 175.838 172.935 2.903 RESID 294 (F): CA 56.335 56.335 55.962 0.374 RESID 294 (F): CB 41.196 41.196 41.330 -0.134 RESID 294 (F): H 8.716 8.716 8.345 0.371 RESID 295 (D): N 122.961 122.961 120.607 2.354 RESID 295 (D): HA 5.003 5.003 4.831 0.172 RESID 295 (D): CA 50.602 50.602 50.263 0.340 RESID 295 (D): CB 40.754 40.754 42.694 -1.940 RESID 295 (D): H 8.418 8.418 8.672 -0.254 RESID 296 (P): HA 4.524 4.524 4.583 -0.059 RESID 296 (P): C 176.807 176.807 176.182 0.625 RESID 296 (P): CA 62.987 62.987 63.275 -0.288 RESID 296 (P): CB 32.033 32.033 31.702 0.331 RESID 297 (Q): N 120.729 120.729 120.790 -0.061 RESID 297 (Q): HA 4.274 4.274 4.135 0.139 RESID 297 (Q): CA 56.427 56.427 56.577 -0.150 RESID 297 (Q): CB 28.819 28.819 29.615 -0.796 RESID 297 (Q): H 8.551 8.551 8.065 0.486 RESID 299 (P): C 176.936 176.936 176.347 0.589 RESID 299 (P): CA 63.406 63.406 63.443 -0.037 RESID 299 (P): CB 31.421 31.421 32.021 -0.600 RESID 300 (D): N 119.609 119.609 121.460 -1.851 RESID 300 (D): C 176.344 176.344 177.314 -0.970 RESID 300 (D): CA 54.178 54.178 55.719 -1.541 RESID 300 (D): CB 40.661 40.661 41.509 -0.848 RESID 300 (D): H 8.239 8.239 8.214 0.025 RESID 301 (E): N 120.462 120.462 115.382 5.080 RESID 301 (E): CA 56.188 56.188 55.409 0.779 RESID 301 (E): CB 29.507 29.507 29.870 -0.363 RESID 301 (E): H 8.084 8.084 8.414 -0.330 N HA C CA CB H RESID 3 (S): ----- 0.374 -0.041 -1.620 1.575 ----- RESID 4 (A): -0.991 -0.086 ----- -0.186 0.782 0.190 RESID 5 (R): -3.574 -0.085 -0.694 0.695 -1.385 0.301 RESID 6 (F): -3.993 -0.022 -3.979 1.105 0.756 -0.228 RESID 7 (D): -2.344 0.481 ----- -4.213 0.346 0.149 RESID 8 (S): ----- -0.419 1.291 3.103 -0.285 ----- RESID 9 (S): 0.646 -0.114 2.047 1.060 -0.021 0.391 RESID 10 (D): -1.813 0.157 -2.785 -2.229 -1.493 -1.005 RESID 11 (R): -0.533 -1.008 -0.929 -0.446 13.798 -0.562 RESID 12 (S): -1.477 0.460 0.148 1.187 0.644 0.150 RESID 13 (A): -0.766 -0.209 0.229 -0.355 -0.498 -0.356 RESID 14 (W): -4.469 -0.029 -0.311 -0.111 1.532 -0.637 RESID 15 (Y): -2.223 0.444 0.163 -0.985 -1.696 0.433 RESID 16 (M): -0.132 0.081 ----- -0.351 9.316 0.219 RESID 17 (G): ----- ----- ----- 0.504 ----- ----- RESID 18 (P): ----- -0.152 0.059 0.024 -1.234 ----- RESID 19 (V): 5.394 -0.311 1.078 2.029 -2.144 -0.111 RESID 20 (S): 9.998 -0.297 ----- 0.214 0.759 0.820 RESID 21 (R): 1.574 -0.617 -0.305 0.248 0.249 0.400 RESID 22 (Q): -1.856 -0.062 ----- -0.368 0.799 -0.227 RESID 23 (E): 2.264 0.051 0.025 0.156 2.408 0.449 RESID 24 (A): 0.719 -0.146 -0.571 0.114 -0.340 0.428 RESID 25 (Q): -2.126 -0.073 -1.047 0.828 0.653 0.625 RESID 26 (T): 1.011 -0.229 0.666 1.837 0.324 0.475 RESID 27 (R): 1.325 -0.280 0.402 0.847 -0.741 0.451 RESID 28 (L): -0.944 -0.187 1.015 1.062 1.457 -0.389 RESID 29 (Q): -0.409 -0.393 1.296 0.902 -0.160 0.228 RESID 30 (G): 0.649 ----- 0.220 0.215 ----- 0.854 RESID 31 (Q): -2.003 -0.129 0.767 -1.032 0.059 0.220 RESID 32 (R): 5.178 -0.159 -0.718 0.224 -0.286 0.596 RESID 33 (H): -1.741 -0.053 1.196 -0.806 -0.863 -0.455 RESID 34 (G): -3.951 ----- 2.813 1.133 ----- 0.259 RESID 35 (M): 3.198 0.602 -0.718 -0.988 -1.503 0.834 RESID 36 (F): 8.817 0.381 -0.693 -0.256 2.978 0.716 RESID 37 (L): -0.949 -0.675 -0.630 0.608 -0.839 0.028 RESID 38 (V): -1.489 0.476 -1.814 -0.397 -0.200 0.404 RESID 39 (R): -2.806 0.223 0.965 -1.040 1.643 0.959 RESID 40 (D): 2.671 -0.300 0.043 1.334 -1.105 -0.064 RESID 41 (S): -5.507 -0.023 ----- -0.968 0.518 -0.749 RESID 42 (S): 6.007 0.002 ----- -0.145 0.533 2.132 RESID 43 (T): ----- -0.191 ----- 1.504 0.133 ----- RESID 44 (C): ----- 0.248 ----- -4.503 13.129 ----- RESID 45 (P): ----- -0.080 0.563 -0.433 -0.126 ----- RESID 46 (G): 1.614 ----- 0.793 0.327 ----- 0.215 RESID 47 (D): -0.969 0.472 1.934 -0.538 -1.297 0.385 RESID 48 (Y): 2.547 0.159 -1.675 0.476 0.579 -0.176 RESID 49 (V): -0.479 0.236 -0.205 -0.573 1.171 0.997 RESID 50 (L): -1.847 0.008 -0.330 -0.308 1.736 0.167 RESID 51 (S): 2.280 0.655 -0.507 1.631 1.117 -0.123 RESID 52 (V): -4.407 0.575 -0.204 -1.649 2.276 -0.152 RESID 53 (S): -0.662 0.189 0.773 -0.600 -0.432 -0.267 RESID 54 (E): 5.796 -0.130 0.627 2.629 -1.493 0.887 RESID 55 (N): 7.781 0.358 -0.472 0.902 0.959 0.548 RESID 56 (S): 0.254 0.018 -0.454 0.256 -0.067 2.012 RESID 57 (R): 2.159 0.768 0.896 -0.595 0.492 0.297 RESID 58 (V): 0.869 0.344 -0.960 -0.496 3.183 0.269 RESID 59 (S): 1.009 0.134 -1.407 -1.341 2.578 0.828 RESID 60 (H): -4.291 0.127 0.410 -0.652 2.562 -0.277 RESID 61 (Y): -0.233 -0.074 ----- 1.029 1.025 -0.000 RESID 62 (I): ----- -0.012 -0.443 0.049 -0.813 ----- RESID 63 (I): 0.931 0.054 1.085 -0.139 0.444 0.290 RESID 64 (N): -4.028 -0.702 0.539 0.627 1.081 0.546 RESID 65 (S): 2.690 0.275 -0.031 0.504 0.180 0.650 RESID 66 (L): -0.818 0.068 ----- -0.210 0.012 -0.233 RESID 68 (N): ----- -0.265 -0.392 0.540 -0.954 ----- RESID 69 (R): -3.979 0.096 ----- 0.170 -1.430 0.691 RESID 70 (R): 0.862 -0.133 0.893 1.530 -1.805 -0.623 RESID 71 (F): -1.950 -0.077 -0.797 0.892 1.373 -0.332 RESID 72 (K): -3.260 0.691 -2.028 -0.669 4.272 0.380 RESID 73 (I): -3.261 0.261 -0.663 -1.513 2.635 0.269 RESID 74 (G): -1.005 ----- -0.320 1.729 ----- 0.099 RESID 75 (D): 9.748 0.517 0.667 -2.586 1.167 0.331 RESID 76 (Q): -0.379 ----- -1.221 -1.449 2.955 0.834 RESID 77 (E): -2.629 ----- 0.405 -0.021 1.956 -0.277 RESID 78 (F): -4.159 -0.067 -0.467 0.996 3.187 0.644 RESID 79 (D): 1.295 0.089 -0.933 0.720 1.033 0.401 RESID 80 (H): -4.419 0.003 -0.108 -0.538 1.839 -0.091 RESID 81 (L): -0.984 -0.277 ----- -1.265 -0.215 -0.073 RESID 82 (P): ----- -0.113 -1.094 2.726 0.586 ----- RESID 83 (A): 3.350 -0.279 1.066 0.909 -1.130 0.669 RESID 84 (L): 5.394 -0.683 -0.422 1.062 1.450 -0.440 RESID 85 (L): -0.784 -0.425 0.551 0.355 -0.043 0.558 RESID 86 (E): -1.662 -0.538 2.354 0.811 -0.268 0.337 RESID 87 (F): 2.058 -0.356 3.127 3.477 0.439 0.329 RESID 88 (Y): -3.228 0.644 -1.943 2.791 -0.625 -0.316 RESID 89 (K): -1.339 0.390 1.807 0.736 1.794 -0.173 RESID 90 (I): -0.809 0.040 -1.436 -0.826 2.351 -0.521 RESID 91 (H): -1.506 0.045 -1.733 -2.486 -1.681 0.081 RESID 92 (Y): 2.303 -0.205 1.923 0.088 3.355 0.717 RESID 93 (L): 1.073 -0.250 -2.617 -1.013 -3.576 -0.108 RESID 94 (D): 0.953 0.279 -0.899 0.848 0.474 0.507 RESID 95 (T): -8.751 -0.144 0.130 -2.312 1.661 0.253 RESID 96 (T): 2.809 0.325 -0.026 0.931 1.011 0.616 RESID 97 (T): 1.395 0.692 1.345 0.633 -0.387 -0.960 RESID 98 (L): -5.394 -0.066 1.117 4.376 0.289 0.740 RESID 99 (I): -0.797 0.091 -0.672 0.586 1.465 0.794 RESID 100 (E): -0.565 ----- ----- -0.563 -0.038 -0.384 RESID 101 (P): ----- 1.539 0.145 -8.618 -0.173 ----- RESID 102 (A): 5.096 0.168 ----- -0.240 -0.052 0.152 RESID 103 (P): ----- -0.048 ----- -0.670 2.087 ----- RESID 104 (R): ----- 0.368 ----- -1.843 ----- ----- RESID 106 (P): ----- ----- -1.840 -5.714 -0.225 ----- RESID 107 (S): 6.327 ----- ----- 3.891 -0.426 0.266 RESID 109 (P): ----- ----- 1.254 -0.679 -0.015 ----- RESID 110 (M): -3.148 ----- -0.905 1.800 -1.246 0.277 RESID 111 (G): 0.463 ----- 3.671 -0.120 ----- -0.077 RESID 112 (S): -0.278 ----- ----- -1.972 -1.657 0.230 RESID 113 (V): ----- ----- 0.258 ----- ----- ----- RESID 114 (S): 2.231 ----- -1.179 -1.008 -0.385 0.257 RESID 115 (A): 1.500 ----- ----- 2.224 -2.566 0.814 RESID 119 (P): ----- ----- 0.825 ----- ----- ----- RESID 120 (T): -4.297 ----- 0.720 -2.040 0.637 0.306 RESID 121 (A): -4.577 ----- ----- 0.841 -0.345 -0.319 RESID 122 (E): ----- ----- 0.868 ----- ----- ----- RESID 123 (D): -1.929 ----- 0.162 0.936 -1.597 -0.236 RESID 124 (N): -0.036 ----- 0.381 -0.977 0.525 -0.239 RESID 125 (L): 0.050 ----- -0.164 -1.258 1.530 -0.819 RESID 126 (E): 2.996 ----- 0.152 -1.808 -0.725 0.115 RESID 127 (Y): 2.890 ----- 2.161 -0.947 1.210 0.447 RESID 128 (V): -12.850 ----- -0.951 -2.644 -0.046 -0.046 RESID 129 (R): -5.925 ----- 0.580 -1.445 0.407 0.947 RESID 130 (T): 1.195 ----- ----- -0.456 -1.306 0.222 RESID 131 (L): 1.302 ----- -3.360 -0.005 1.081 0.750 RESID 132 (Y): -6.389 ----- -1.882 -5.585 2.518 -0.490 RESID 133 (D): -2.417 ----- 1.207 -1.090 1.365 -0.129 RESID 134 (F): -2.783 ----- ----- -2.290 0.073 1.848 RESID 136 (G): ----- ----- -3.217 ----- ----- ----- RESID 137 (N): 2.632 ----- 0.880 -9.817 ----- 1.301 RESID 138 (D): 1.239 ----- 2.442 -0.008 ----- 0.051 RESID 139 (A): 2.665 ----- -0.293 0.492 -1.423 0.006 RESID 140 (E): -2.985 ----- 1.246 -1.397 -1.949 0.128 RESID 141 (D): 2.193 ----- 1.366 1.467 -2.058 -0.257 RESID 142 (L): 1.084 ----- ----- -1.840 -1.358 1.477 RESID 143 (P): ----- ----- 2.353 ----- ----- ----- RESID 144 (F): -5.899 ----- 0.133 0.912 -0.459 1.431 RESID 145 (K): 1.473 ----- -0.964 -1.550 -0.522 0.784 RESID 146 (K): 5.157 ----- ----- -0.546 -0.885 0.271 RESID 147 (G): ----- ----- 1.324 ----- ----- ----- RESID 148 (E): 1.362 ----- -0.316 0.851 0.593 0.449 RESID 149 (I): -2.576 ----- 1.347 -2.298 -1.520 -0.187 RESID 150 (L): 2.174 ----- ----- -0.957 -1.389 -0.180 RESID 151 (V): ----- ----- -0.287 ----- ----- ----- RESID 152 (I): -4.212 ----- ----- -1.857 -0.500 0.392 RESID 153 (I): -2.135 ----- 1.287 ----- ----- ----- RESID 154 (E): 1.400 ----- -0.349 0.511 -0.605 -0.612 RESID 155 (K): -1.167 ----- ----- -0.048 -1.034 -0.478 RESID 157 (E): ----- ----- -0.676 -0.103 0.826 ----- RESID 158 (E): -2.242 ----- 1.601 0.915 -0.311 -0.161 RESID 159 (Q): -4.260 ----- 0.509 -1.183 -1.129 0.393 RESID 160 (W): 0.439 ----- -1.169 -0.395 -0.896 -0.966 RESID 161 (W): -1.366 ----- -1.001 -2.610 0.688 -1.088 RESID 162 (S): -4.057 ----- 0.930 -1.189 0.529 -0.387 RESID 163 (A): 2.286 ----- ----- 0.056 3.336 0.476 RESID 164 (R): -3.930 ----- 0.088 -1.366 3.620 0.063 RESID 165 (N): 1.256 ----- 1.571 -4.197 -0.160 -0.346 RESID 166 (K): -2.166 ----- -0.278 -0.386 -1.482 -0.547 RESID 167 (D): 1.976 ----- -0.287 -0.758 -0.032 -0.776 RESID 168 (G): 0.987 ----- -0.181 -0.069 ----- 0.266 RESID 169 (R): 2.995 ----- ----- -0.274 -1.601 -0.063 RESID 170 (V): ----- ----- 2.577 ----- ----- ----- RESID 171 (G): -0.484 ----- -1.428 0.910 ----- 0.418 RESID 172 (M): -3.288 ----- 1.279 -3.105 -3.153 0.515 RESID 173 (I): -4.695 ----- ----- -1.652 0.225 0.219 RESID 174 (P): ----- ----- -0.907 4.989 -1.709 ----- RESID 175 (V): 4.425 ----- ----- -7.645 ----- -0.845 RESID 176 (P): ----- ----- -0.165 ----- ----- ----- RESID 177 (Y): -0.812 ----- -0.143 -0.837 -1.704 0.351 RESID 178 (V): -3.504 ----- -1.732 -0.733 -0.795 0.282 RESID 179 (E): -0.075 ----- -0.463 -2.007 2.838 0.357 RESID 180 (K): 3.625 ----- 1.007 1.306 -1.016 0.822 RESID 181 (L): 1.244 ----- -1.986 -2.759 -1.162 -0.390 RESID 182 (V): 3.898 ----- 1.618 -0.666 2.131 0.209 RESID 183 (R): 5.473 ----- ----- 2.329 -1.417 0.355 RESID 184 (S): ----- ----- -1.595 ----- ----- ----- RESID 185 (S): -1.284 ----- ----- -3.707 7.353 -0.801 RESID 190 (H): ----- ----- 1.764 -2.465 6.664 ----- RESID 191 (G): -4.846 ----- -1.251 0.170 ----- 0.797 RESID 192 (N): 1.056 -0.290 -0.150 3.662 ----- -0.876 RESID 193 (R): 1.955 ----- ----- ----- ----- 0.629 RESID 197 (S): ----- 0.412 0.598 -2.945 0.415 ----- RESID 198 (Y): -2.220 0.043 -1.031 -1.422 -0.886 0.042 RESID 199 (G): -5.477 ----- -0.236 -1.092 ----- 0.077 RESID 200 (I): 0.408 ----- ----- -0.154 -2.389 0.317 RESID 201 (P): ----- ----- 0.259 -9.907 -2.891 ----- RESID 202 (E): 5.741 ----- ----- 6.787 1.538 -0.086 RESID 203 (P): ----- ----- ----- 0.438 -0.963 ----- RESID 204 (A): -5.199 0.194 ----- -1.683 0.235 -0.437 RESID 205 (H): 2.794 ----- -2.780 ----- ----- -0.465 RESID 206 (A): 5.163 -0.225 ----- -12.441 0.118 -0.021 RESID 207 (Y): 0.946 0.067 ----- -5.607 2.358 -0.216 RESID 208 (A): ----- 0.291 1.047 -1.082 0.773 ----- RESID 209 (Q): 2.599 ----- ----- 5.420 3.090 -0.407 RESID 210 (P): ----- -0.065 ----- -0.966 ----- ----- RESID 211 (Q): ----- -0.007 ----- 0.058 0.517 ----- RESID 212 (T): ----- ----- 1.635 ----- 0.738 ----- RESID 213 (T): -7.759 ----- ----- -1.027 0.602 0.501 RESID 214 (T): -1.041 ----- ----- 0.269 -0.758 0.006 RESID 215 (P): ----- -0.391 0.101 0.681 -0.597 ----- RESID 216 (L): -1.784 ----- ----- -0.169 -1.515 -0.182 RESID 217 (P): ----- -0.502 0.690 0.068 1.506 ----- RESID 218 (A): -1.502 -0.111 -0.221 -0.510 -0.828 0.162 RESID 219 (V): 2.167 -0.127 ----- -1.114 0.634 0.081 RESID 220 (S): 0.791 -0.141 ----- -0.331 0.455 0.480 RESID 221 (G): -1.774 ----- 0.754 -0.113 ----- 0.210 RESID 222 (S): -2.222 -0.105 ----- 1.015 -0.158 -0.168 RESID 223 (P): ----- -0.140 ----- 0.722 -0.043 ----- RESID 224 (G): -2.369 ----- 0.499 -0.887 ----- -0.500 RESID 225 (A): 3.572 ----- 1.623 0.816 -2.110 0.488 RESID 226 (A): -2.895 0.030 0.949 0.268 1.408 -0.267 RESID 227 (I): -3.850 -0.109 0.474 -0.524 -2.258 0.165 RESID 228 (T): -3.009 -0.353 ----- -4.976 1.164 -0.172 RESID 229 (P): ----- 0.249 ----- -0.391 2.245 ----- RESID 230 (L): -2.232 ----- ----- -0.032 -1.050 0.210 RESID 231 (P): ----- -0.037 -0.153 0.263 -0.974 ----- RESID 232 (S): -6.618 -0.037 ----- -0.064 1.466 -0.341 RESID 233 (T): -0.705 0.210 2.480 -0.758 -0.384 -0.147 RESID 234 (Q): 1.623 0.687 1.934 -0.698 1.162 -0.345 RESID 235 (N): -0.192 0.059 0.885 0.730 -0.885 0.084 RESID 236 (G): 2.283 ----- ----- -0.420 ----- -0.616 RESID 237 (P): ----- -0.176 -0.529 0.861 -4.471 ----- RESID 238 (V): -2.400 0.339 -1.300 -1.779 6.418 0.427 RESID 239 (F): -1.606 0.394 -0.497 0.438 1.562 0.166 RESID 240 (A): -5.717 -0.236 -1.239 -0.520 1.004 0.294 RESID 241 (K): -3.481 0.337 0.550 -0.714 1.094 0.278 RESID 242 (A): -4.551 0.056 0.761 1.072 0.862 0.810 RESID 243 (I): -0.673 0.258 -1.448 -1.631 0.767 0.790 RESID 244 (Q): 1.523 -0.198 -1.742 0.407 -0.392 -0.384 RESID 245 (K): 0.982 -0.269 -0.650 -0.551 -0.434 -0.233 RESID 246 (R): 5.264 -0.453 ----- 1.886 -0.227 0.536 RESID 249 (C): ----- 0.079 ----- -1.332 5.111 ----- RESID 250 (A): ----- -0.178 ----- 0.286 -0.177 ----- RESID 251 (Y): -0.168 -0.311 0.434 1.646 -1.165 0.090 RESID 252 (D): -1.839 -0.180 ----- -2.295 -0.919 -0.249 RESID 253 (K): -0.955 -0.039 0.145 -1.420 ----- -0.235 RESID 254 (T): -3.452 0.032 0.585 -0.128 1.052 -0.140 RESID 255 (A): 0.165 -0.593 0.738 1.056 0.158 -0.556 RESID 256 (L): -1.501 -0.029 0.753 -1.262 0.799 0.547 RESID 257 (A): 4.154 0.020 0.748 0.383 -1.196 0.215 RESID 258 (L): -3.798 0.081 ----- -0.706 -0.139 0.015 RESID 259 (E): 2.706 -0.043 0.586 -1.437 ----- 0.398 RESID 260 (V): 1.852 -1.072 0.077 1.975 -0.512 0.539 RESID 261 (G): -1.865 ----- 2.826 -0.781 ----- -0.240 RESID 262 (D): 2.939 -0.569 0.439 2.858 -2.094 0.421 RESID 263 (I): -1.055 0.107 -1.043 -0.415 -0.601 -0.067 RESID 264 (V): -1.150 0.216 0.333 -2.750 3.262 0.143 RESID 265 (K): -0.570 -0.226 0.059 0.535 1.440 0.274 RESID 266 (V): 2.902 -0.121 1.478 2.671 -3.260 0.951 RESID 267 (T): -2.357 -0.222 0.993 -0.899 -1.265 0.612 RESID 268 (R): -2.614 -0.374 ----- 1.180 0.901 -0.353 RESID 269 (M): -0.360 ----- 0.193 ----- ----- -0.065 RESID 270 (N): -6.050 -0.474 -3.173 1.269 -0.200 -2.245 RESID 271 (I): 7.118 -0.029 ----- 1.094 0.555 0.220 RESID 272 (N): ----- -0.183 -0.282 -0.317 -0.749 ----- RESID 273 (G): 0.285 ----- 0.526 0.460 ----- -0.149 RESID 274 (Q): 0.557 -0.070 0.113 0.070 3.196 0.147 RESID 275 (W): 0.994 -0.068 -3.189 1.303 0.948 0.889 RESID 276 (E): -1.324 -0.021 0.136 -1.532 1.575 -0.390 RESID 277 (G): -0.240 ----- -1.421 2.747 ----- 0.423 RESID 278 (E): -4.533 0.948 0.904 -1.440 2.098 0.573 RESID 279 (V): -2.630 0.040 -0.561 1.138 -0.139 0.119 RESID 280 (N): -0.025 -0.022 -0.281 -8.277 -0.633 0.086 RESID 281 (G): 0.547 ----- 0.536 0.212 ----- 0.438 RESID 282 (R): 0.976 -0.054 -0.101 0.319 -0.286 0.307 RESID 283 (K): -5.322 -0.100 ----- -0.678 1.534 -0.147 RESID 284 (G): ----- ----- 0.685 0.448 ----- ----- RESID 285 (L): -1.710 0.296 1.961 -0.792 1.939 0.022 RESID 286 (F): -1.880 -0.583 ----- 3.390 0.862 0.385 RESID 287 (P): ----- -0.180 ----- 0.155 0.695 ----- RESID 288 (F): ----- ----- -1.739 -0.626 -2.336 ----- RESID 289 (T): -6.070 -0.152 1.211 -1.907 1.479 -1.316 RESID 290 (H): 1.826 -0.627 1.284 1.837 -1.800 0.074 RESID 291 (V): -3.945 0.050 -1.382 -0.809 0.547 -0.085 RESID 292 (K): -1.994 0.075 0.891 0.218 -0.368 0.494 RESID 293 (I): 2.796 0.023 -1.006 1.627 1.690 0.203 RESID 294 (F): 1.758 -0.079 2.903 0.374 -0.134 0.371 RESID 295 (D): 2.354 0.172 ----- 0.340 -1.940 -0.254 RESID 296 (P): ----- -0.059 0.625 -0.288 0.331 ----- RESID 297 (Q): -0.061 0.139 ----- -0.150 -0.796 0.486 RESID 299 (P): ----- ----- 0.589 -0.037 -0.600 ----- RESID 300 (D): -1.851 ----- -0.970 -1.541 -0.848 0.025 RESID 301 (E): 5.080 ----- ----- 0.779 -0.363 -0.330 DATA CS_STAT_INFO N RMS: 3.316 ppm Count: 232 Average Difference: 0.359 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 198 Average Difference: -0.023 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 211 Average Difference: -0.082 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 2.182 ppm Count: 267 Average Difference: 0.346 +/- 2.159 ppm DATA CS_STAT_INFO CB RMS: 2.142 ppm Count: 242 Average Difference: -0.383 +/- 2.111 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 231 Average Difference: -0.135 +/- 0.538 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.787 -0.266 RESID 2 (S): CA 58.326 58.326 57.821 0.505 RESID 2 (S): CB 64.062 64.062 64.467 -0.405 RESID 3 (S): HA 4.465 4.465 4.212 0.253 RESID 3 (S): C 173.887 173.887 173.825 0.062 RESID 3 (S): CA 58.374 58.374 59.085 -0.711 RESID 3 (S): CB 63.920 63.920 62.782 1.138 RESID 4 (A): N 124.755 124.755 123.029 1.726 RESID 4 (A): HA 4.547 4.547 4.247 0.300 RESID 4 (A): CA 52.737 52.737 52.937 -0.200 RESID 4 (A): CB 19.636 19.636 18.646 0.990 RESID 4 (A): H 8.244 8.244 8.313 -0.069 RESID 5 (R): N 120.383 120.383 123.054 -2.671 RESID 5 (R): HA 4.524 4.524 4.764 -0.240 RESID 5 (R): C 175.611 175.611 174.853 0.758 RESID 5 (R): CA 56.082 56.082 55.661 0.421 RESID 5 (R): CB 30.695 30.695 29.889 0.806 RESID 5 (R): H 8.727 8.727 8.293 0.434 RESID 6 (F): N 115.159 115.159 120.182 -5.023 RESID 6 (F): HA 4.786 4.786 4.843 -0.057 RESID 6 (F): C 172.076 172.076 174.240 -2.164 RESID 6 (F): CA 56.640 56.640 55.923 0.717 RESID 6 (F): CB 40.378 40.378 40.457 -0.079 RESID 6 (F): H 7.536 7.536 7.857 -0.321 RESID 7 (D): N 121.846 121.846 121.202 0.644 RESID 7 (D): HA 4.846 4.846 4.663 0.183 RESID 7 (D): CA 52.327 52.327 54.478 -2.151 RESID 7 (D): CB 41.298 41.298 41.038 0.261 RESID 7 (D): H 9.062 9.062 8.855 0.207 RESID 8 (S): HA 3.950 3.950 4.065 -0.115 RESID 8 (S): C 174.705 174.705 174.273 0.432 RESID 8 (S): CA 61.937 61.937 60.223 1.714 RESID 8 (S): CB 62.260 62.260 62.888 -0.628 RESID 9 (S): N 114.373 114.373 115.073 -0.700 RESID 9 (S): HA 4.529 4.529 5.480 -0.951 RESID 9 (S): C 175.089 175.089 173.680 1.409 RESID 9 (S): CA 59.851 59.851 59.225 0.626 RESID 9 (S): CB 64.246 64.246 64.298 -0.052 RESID 9 (S): H 8.722 8.722 7.983 0.739 RESID 10 (D): N 121.818 121.818 124.067 -2.249 RESID 10 (D): HA 4.730 4.730 4.389 0.341 RESID 10 (D): C 174.455 174.455 177.047 -2.592 RESID 10 (D): CA 52.432 52.432 54.962 -2.530 RESID 10 (D): CB 39.607 39.607 40.267 -0.660 RESID 10 (D): H 7.600 7.600 8.545 -0.945 RESID 11 (R): N 125.238 125.238 119.879 5.359 RESID 11 (R): HA 1.936 1.936 3.142 -1.206 RESID 11 (R): C 176.916 176.916 177.576 -0.660 RESID 11 (R): CA 57.451 57.451 58.687 -1.236 RESID 11 (R): CB 43.014 43.014 27.969 15.045 RESID 11 (R): H 7.739 7.739 8.397 -0.658 RESID 12 (S): N 112.065 112.065 112.803 -0.738 RESID 12 (S): HA 4.695 4.695 4.176 0.519 RESID 12 (S): C 175.092 175.092 174.757 0.335 RESID 12 (S): CA 60.785 60.785 59.183 1.602 RESID 12 (S): CB 62.889 62.889 62.473 0.416 RESID 12 (S): H 7.888 7.888 8.479 -0.591 RESID 13 (A): N 122.249 122.249 122.815 -0.566 RESID 13 (A): HA 4.216 4.216 4.321 -0.105 RESID 13 (A): C 178.069 178.069 177.777 0.292 RESID 13 (A): CA 53.562 53.562 53.478 0.084 RESID 13 (A): CB 19.339 19.339 19.674 -0.335 RESID 13 (A): H 7.418 7.418 7.075 0.343 RESID 14 (W): N 107.433 107.433 113.252 -5.819 RESID 14 (W): HA 4.785 4.785 4.691 0.094 RESID 14 (W): C 175.286 175.286 175.714 -0.428 RESID 14 (W): CA 55.212 55.212 56.448 -1.236 RESID 14 (W): CB 32.776 32.776 31.056 1.720 RESID 14 (W): H 6.273 6.273 7.186 -0.913 RESID 15 (Y): N 122.315 122.315 125.237 -2.922 RESID 15 (Y): HA 5.436 5.436 4.524 0.912 RESID 15 (Y): C 175.325 175.325 174.865 0.460 RESID 15 (Y): CA 56.609 56.609 59.920 -3.311 RESID 15 (Y): CB 36.940 36.940 38.013 -1.073 RESID 15 (Y): H 8.221 8.221 7.549 0.672 RESID 16 (M): N 126.031 126.031 127.422 -1.391 RESID 16 (M): HA 4.462 4.462 4.409 0.053 RESID 16 (M): CA 53.046 53.046 52.690 0.357 RESID 16 (M): CB 41.114 41.114 33.614 7.500 RESID 16 (M): H 8.989 8.989 8.618 0.371 RESID 17 (G): CA 45.803 45.803 45.642 0.161 RESID 18 (P): HA 4.675 4.675 4.569 0.106 RESID 18 (P): C 175.943 175.943 175.515 0.428 RESID 18 (P): CA 63.647 63.647 63.306 0.341 RESID 18 (P): CB 29.276 29.276 31.402 -2.126 RESID 19 (V): N 126.159 126.159 123.818 2.341 RESID 19 (V): HA 4.011 4.011 4.142 -0.131 RESID 19 (V): C 175.812 175.812 175.344 0.468 RESID 19 (V): CA 62.355 62.355 61.706 0.649 RESID 19 (V): CB 33.468 33.468 33.706 -0.238 RESID 19 (V): H 7.851 7.851 7.949 -0.098 RESID 20 (S): N 123.950 123.950 111.074 12.876 RESID 20 (S): HA 4.453 4.453 4.115 0.338 RESID 20 (S): CA 57.631 57.631 59.115 -1.484 RESID 20 (S): CB 65.951 65.951 63.156 2.795 RESID 20 (S): H 8.800 8.800 8.404 0.396 RESID 21 (R): N 123.461 123.461 121.375 2.086 RESID 21 (R): HA 3.489 3.489 4.002 -0.513 RESID 21 (R): C 178.164 178.164 178.398 -0.234 RESID 21 (R): CA 60.025 60.025 59.620 0.405 RESID 21 (R): CB 30.334 30.334 29.990 0.344 RESID 21 (R): H 9.307 9.307 8.728 0.579 RESID 22 (Q): N 116.591 116.591 119.993 -3.402 RESID 22 (Q): HA 4.008 4.008 4.058 -0.050 RESID 22 (Q): CA 59.095 59.095 59.399 -0.304 RESID 22 (Q): CB 29.249 29.249 28.043 1.206 RESID 22 (Q): H 8.394 8.394 8.517 -0.123 RESID 23 (E): N 122.191 122.191 119.133 3.058 RESID 23 (E): HA 4.037 4.037 4.047 -0.010 RESID 23 (E): C 178.986 178.986 178.895 0.091 RESID 23 (E): CA 59.081 59.081 58.927 0.154 RESID 23 (E): CB 31.896 31.896 29.210 2.686 RESID 23 (E): H 8.106 8.106 7.939 0.167 RESID 24 (A): N 121.964 121.964 122.130 -0.166 RESID 24 (A): HA 3.762 3.762 3.931 -0.169 RESID 24 (A): C 178.653 178.653 179.955 -1.302 RESID 24 (A): CA 55.480 55.480 55.368 0.112 RESID 24 (A): CB 18.049 18.049 18.268 -0.220 RESID 24 (A): H 8.732 8.732 8.013 0.719 RESID 25 (Q): N 116.229 116.229 116.739 -0.510 RESID 25 (Q): HA 3.950 3.950 4.144 -0.194 RESID 25 (Q): C 177.442 177.442 178.243 -0.801 RESID 25 (Q): CA 59.651 59.651 58.263 1.388 RESID 25 (Q): CB 29.308 29.308 28.604 0.704 RESID 25 (Q): H 8.391 8.391 8.223 0.168 RESID 26 (T): N 115.105 115.105 112.405 2.700 RESID 26 (T): HA 3.920 3.920 4.231 -0.311 RESID 26 (T): C 176.835 176.835 176.833 0.002 RESID 26 (T): CA 66.335 66.335 64.462 1.873 RESID 26 (T): CB 68.876 68.876 69.188 -0.312 RESID 26 (T): H 8.223 8.223 7.972 0.251 RESID 27 (R): N 119.096 119.096 120.919 -1.823 RESID 27 (R): HA 4.047 4.047 4.245 -0.198 RESID 27 (R): C 177.245 177.245 176.857 0.388 RESID 27 (R): CA 58.528 58.528 58.266 0.263 RESID 27 (R): CB 30.184 30.184 30.845 -0.661 RESID 27 (R): H 8.093 8.093 7.854 0.239 RESID 28 (L): N 114.602 114.602 118.882 -4.280 RESID 28 (L): HA 4.325 4.325 4.590 -0.265 RESID 28 (L): C 177.197 177.197 176.415 0.782 RESID 28 (L): CA 55.143 55.143 53.522 1.621 RESID 28 (L): CB 44.902 44.902 41.938 2.964 RESID 28 (L): H 7.438 7.438 7.541 -0.103 RESID 29 (Q): N 121.312 121.312 121.368 -0.056 RESID 29 (Q): HA 3.856 3.856 4.262 -0.406 RESID 29 (Q): C 178.048 178.048 176.758 1.290 RESID 29 (Q): CA 57.691 57.691 55.410 2.281 RESID 29 (Q): CB 27.293 27.293 26.561 0.732 RESID 29 (Q): H 8.250 8.250 7.822 0.428 RESID 30 (G): N 116.768 116.768 110.637 6.131 RESID 30 (G): C 174.914 174.914 174.755 0.159 RESID 30 (G): CA 45.491 45.491 46.325 -0.834 RESID 30 (G): H 9.135 9.135 9.038 0.097 RESID 31 (Q): N 117.979 117.979 119.957 -1.978 RESID 31 (Q): HA 4.329 4.329 4.000 0.329 RESID 31 (Q): C 177.174 177.174 175.422 1.752 RESID 31 (Q): CA 53.910 53.910 58.206 -4.296 RESID 31 (Q): CB 29.574 29.574 29.281 0.293 RESID 31 (Q): H 7.695 7.695 8.031 -0.336 RESID 32 (R): N 123.918 123.918 118.167 5.751 RESID 32 (R): HA 3.940 3.940 4.410 -0.470 RESID 32 (R): C 175.810 175.810 175.788 0.022 RESID 32 (R): CA 56.770 56.770 54.873 1.897 RESID 32 (R): CB 30.074 30.074 31.727 -1.653 RESID 32 (R): H 8.955 8.955 7.858 1.097 RESID 33 (H): N 122.248 122.248 125.542 -3.294 RESID 33 (H): HA 4.627 4.627 4.969 -0.342 RESID 33 (H): C 177.089 177.089 175.692 1.397 RESID 33 (H): CA 55.858 55.858 56.314 -0.456 RESID 33 (H): CB 28.648 28.648 29.738 -1.090 RESID 33 (H): H 8.302 8.302 8.199 0.103 RESID 34 (G): N 109.518 109.518 112.081 -2.563 RESID 34 (G): C 176.730 176.730 173.924 2.806 RESID 34 (G): CA 45.967 45.967 44.993 0.974 RESID 34 (G): H 9.496 9.496 9.167 0.329 RESID 35 (M): N 125.193 125.193 123.861 1.332 RESID 35 (M): HA 5.750 5.750 4.899 0.851 RESID 35 (M): C 174.388 174.388 175.154 -0.766 RESID 35 (M): CA 55.762 55.762 57.556 -1.794 RESID 35 (M): CB 32.706 32.706 33.221 -0.515 RESID 35 (M): H 8.359 8.359 7.448 0.911 RESID 36 (F): N 123.311 123.311 119.138 4.173 RESID 36 (F): HA 5.985 5.985 5.712 0.273 RESID 36 (F): C 172.140 172.140 172.849 -0.709 RESID 36 (F): CA 55.755 55.755 55.355 0.400 RESID 36 (F): CB 45.197 45.197 42.681 2.516 RESID 36 (F): H 8.261 8.261 7.967 0.294 RESID 37 (L): N 114.652 114.652 116.430 -1.778 RESID 37 (L): HA 4.489 4.489 4.947 -0.458 RESID 37 (L): C 174.033 174.033 174.807 -0.774 RESID 37 (L): CA 55.382 55.382 54.420 0.962 RESID 37 (L): CB 44.791 44.791 45.907 -1.115 RESID 37 (L): H 9.292 9.292 9.020 0.272 RESID 38 (V): N 121.009 121.009 121.803 -0.794 RESID 38 (V): HA 5.504 5.504 4.640 0.864 RESID 38 (V): C 173.581 173.581 174.799 -1.218 RESID 38 (V): CA 61.316 61.316 61.571 -0.255 RESID 38 (V): CB 33.302 33.302 33.687 -0.385 RESID 38 (V): H 8.991 8.991 8.378 0.613 RESID 39 (R): N 124.863 124.863 127.334 -2.471 RESID 39 (R): HA 5.444 5.444 4.461 0.983 RESID 39 (R): C 175.772 175.772 174.396 1.376 RESID 39 (R): CA 52.558 52.558 52.975 -0.417 RESID 39 (R): CB 34.980 34.980 33.213 1.767 RESID 39 (R): H 9.569 9.569 8.045 1.524 RESID 40 (D): N 122.330 122.330 122.273 0.057 RESID 40 (D): HA 4.785 4.785 4.942 -0.157 RESID 40 (D): C 176.332 176.332 176.119 0.213 RESID 40 (D): CA 55.334 55.334 56.421 -1.087 RESID 40 (D): CB 40.650 40.650 40.521 0.129 RESID 40 (D): H 8.413 8.413 8.084 0.329 RESID 41 (S): N 114.363 114.363 118.412 -4.049 RESID 41 (S): HA 4.506 4.506 4.436 0.070 RESID 41 (S): CA 57.525 57.525 58.098 -0.573 RESID 41 (S): CB 63.706 63.706 64.212 -0.506 RESID 41 (S): H 7.791 7.791 8.345 -0.554 RESID 42 (S): N 126.932 126.932 119.502 7.430 RESID 42 (S): HA 4.410 4.410 4.600 -0.190 RESID 42 (S): CA 60.362 60.362 59.772 0.590 RESID 42 (S): CB 63.707 63.707 63.366 0.341 RESID 42 (S): H 10.519 10.519 8.737 1.782 RESID 43 (T): HA 4.097 4.097 4.282 -0.185 RESID 43 (T): CA 64.722 64.722 62.863 1.859 RESID 43 (T): CB 69.439 69.439 69.719 -0.280 RESID 44 (C): HA 5.100 5.100 4.905 0.195 RESID 44 (C): CA 51.779 51.779 56.214 -4.434 RESID 44 (C): CB 41.314 41.314 30.351 10.963 RESID 45 (P): HA 4.278 4.278 4.446 -0.168 RESID 45 (P): C 178.127 178.127 177.357 0.770 RESID 45 (P): CA 64.151 64.151 64.741 -0.590 RESID 45 (P): CB 31.596 31.596 31.982 -0.386 RESID 46 (G): N 114.947 114.947 104.569 10.378 RESID 46 (G): C 174.701 174.701 173.492 1.209 RESID 46 (G): CA 45.225 45.225 44.716 0.509 RESID 46 (G): H 8.812 8.812 8.316 0.496 RESID 47 (D): N 120.862 120.862 119.707 1.155 RESID 47 (D): HA 5.235 5.235 5.214 0.021 RESID 47 (D): C 176.480 176.480 174.657 1.823 RESID 47 (D): CA 53.591 53.591 53.544 0.047 RESID 47 (D): CB 41.707 41.707 44.185 -2.478 RESID 47 (D): H 7.997 7.997 7.459 0.538 RESID 48 (Y): N 118.473 118.473 117.641 0.832 RESID 48 (Y): HA 5.431 5.431 5.286 0.145 RESID 48 (Y): C 173.783 173.783 175.537 -1.754 RESID 48 (Y): CA 56.891 56.891 56.156 0.735 RESID 48 (Y): CB 43.274 43.274 42.666 0.607 RESID 48 (Y): H 8.892 8.892 9.209 -0.317 RESID 49 (V): N 119.105 119.105 119.950 -0.845 RESID 49 (V): HA 4.800 4.800 4.520 0.280 RESID 49 (V): C 174.397 174.397 174.823 -0.426 RESID 49 (V): CA 61.439 61.439 62.037 -0.598 RESID 49 (V): CB 35.388 35.388 33.327 2.061 RESID 49 (V): H 9.661 9.661 8.697 0.964 RESID 50 (L): N 129.599 129.599 130.898 -1.299 RESID 50 (L): HA 5.033 5.033 4.969 0.064 RESID 50 (L): C 175.001 175.001 175.665 -0.664 RESID 50 (L): CA 53.352 53.352 54.343 -0.991 RESID 50 (L): CB 44.062 44.062 41.922 2.140 RESID 50 (L): H 9.405 9.405 8.767 0.638 RESID 51 (S): N 126.895 126.895 124.310 2.585 RESID 51 (S): HA 5.731 5.731 5.046 0.685 RESID 51 (S): C 173.094 173.094 173.794 -0.700 RESID 51 (S): CA 58.834 58.834 57.473 1.361 RESID 51 (S): CB 64.977 64.977 63.789 1.188 RESID 51 (S): H 9.094 9.094 8.959 0.135 RESID 52 (V): N 121.777 121.777 125.530 -3.753 RESID 52 (V): HA 5.066 5.066 4.621 0.445 RESID 52 (V): C 174.573 174.573 174.492 0.081 RESID 52 (V): CA 59.535 59.535 60.592 -1.057 RESID 52 (V): CB 36.834 36.834 35.735 1.099 RESID 52 (V): H 8.816 8.816 8.620 0.196 RESID 53 (S): N 120.489 120.489 120.482 0.007 RESID 53 (S): HA 4.811 4.811 5.135 -0.324 RESID 53 (S): C 174.065 174.065 173.210 0.855 RESID 53 (S): CA 57.496 57.496 57.260 0.236 RESID 53 (S): CB 62.623 62.623 63.077 -0.454 RESID 53 (S): H 8.780 8.780 9.097 -0.317 RESID 54 (E): N 132.020 132.020 126.822 5.198 RESID 54 (E): HA 4.250 4.250 4.568 -0.318 RESID 54 (E): C 175.387 175.387 175.577 -0.190 RESID 54 (E): CA 56.999 56.999 54.619 2.380 RESID 54 (E): CB 32.556 32.556 33.074 -0.518 RESID 54 (E): H 8.472 8.472 8.274 0.198 RESID 55 (N): N 126.517 126.517 119.741 6.776 RESID 55 (N): HA 4.220 4.220 4.002 0.218 RESID 55 (N): C 174.546 174.546 174.272 0.274 RESID 55 (N): CA 54.770 54.770 56.060 -1.290 RESID 55 (N): CB 37.314 37.314 37.907 -0.593 RESID 55 (N): H 8.853 8.853 8.277 0.576 RESID 56 (S): N 112.009 112.009 109.303 2.706 RESID 56 (S): HA 4.334 4.334 4.666 -0.332 RESID 56 (S): C 173.354 173.354 173.460 -0.106 RESID 56 (S): CA 59.966 59.966 59.038 0.928 RESID 56 (S): CB 62.242 62.242 65.015 -2.773 RESID 56 (S): H 10.418 10.418 8.611 1.807 RESID 57 (R): N 121.764 121.764 121.439 0.325 RESID 57 (R): HA 5.167 5.167 4.777 0.390 RESID 57 (R): C 174.983 174.983 173.980 1.003 RESID 57 (R): CA 54.550 54.550 54.597 -0.047 RESID 57 (R): CB 31.886 31.886 31.656 0.230 RESID 57 (R): H 8.097 8.097 8.061 0.036 RESID 58 (V): N 121.866 121.866 120.397 1.469 RESID 58 (V): HA 4.768 4.768 4.967 -0.199 RESID 58 (V): C 175.388 175.388 175.423 -0.035 RESID 58 (V): CA 61.818 61.818 60.649 1.169 RESID 58 (V): CB 34.135 34.135 32.426 1.709 RESID 58 (V): H 8.081 8.081 8.295 -0.214 RESID 59 (S): N 124.445 124.445 123.621 0.824 RESID 59 (S): HA 4.462 4.462 4.267 0.195 RESID 59 (S): C 172.185 172.185 172.856 -0.671 RESID 59 (S): CA 56.629 56.629 57.833 -1.204 RESID 59 (S): CB 66.218 66.218 63.468 2.750 RESID 59 (S): H 9.082 9.082 8.335 0.747 RESID 60 (H): N 121.224 121.224 126.455 -5.231 RESID 60 (H): HA 4.885 4.885 4.629 0.256 RESID 60 (H): C 174.674 174.674 174.353 0.321 RESID 60 (H): CA 54.900 54.900 55.504 -0.604 RESID 60 (H): CB 32.331 32.331 29.225 3.106 RESID 60 (H): H 8.331 8.331 8.776 -0.445 RESID 61 (Y): N 124.780 124.780 125.772 -0.992 RESID 61 (Y): HA 4.655 4.655 4.737 -0.082 RESID 61 (Y): CA 57.409 57.409 56.995 0.414 RESID 61 (Y): CB 39.785 39.785 37.254 2.531 RESID 61 (Y): H 9.273 9.273 9.087 0.186 RESID 62 (I): HA 4.298 4.298 4.412 -0.114 RESID 62 (I): C 174.817 174.817 175.537 -0.720 RESID 62 (I): CA 61.908 61.908 61.599 0.309 RESID 62 (I): CB 38.321 38.321 38.906 -0.585 RESID 63 (I): N 128.552 128.552 128.301 0.251 RESID 63 (I): HA 4.788 4.788 4.639 0.149 RESID 63 (I): C 175.982 175.982 174.790 1.192 RESID 63 (I): CA 59.629 59.629 59.981 -0.352 RESID 63 (I): CB 39.747 39.747 38.614 1.133 RESID 63 (I): H 9.155 9.155 8.829 0.326 RESID 64 (N): N 123.240 123.240 127.206 -3.966 RESID 64 (N): HA 4.857 4.857 5.645 -0.788 RESID 64 (N): C 175.324 175.324 174.806 0.518 RESID 64 (N): CA 53.736 53.736 52.230 1.506 RESID 64 (N): CB 41.531 41.531 41.272 0.259 RESID 64 (N): H 9.379 9.379 8.894 0.485 RESID 65 (S): N 121.157 121.157 119.894 1.263 RESID 65 (S): HA 4.548 4.548 4.700 -0.152 RESID 65 (S): C 174.328 174.328 174.606 -0.278 RESID 65 (S): CA 58.306 58.306 58.527 -0.221 RESID 65 (S): CB 62.878 62.878 63.210 -0.332 RESID 65 (S): H 9.195 9.195 8.447 0.748 RESID 66 (L): N 127.417 127.417 129.268 -1.851 RESID 66 (L): HA 4.605 4.605 4.590 0.015 RESID 66 (L): CA 52.888 52.888 52.913 -0.025 RESID 66 (L): CB 41.799 41.799 41.513 0.286 RESID 66 (L): H 8.143 8.143 8.701 -0.558 RESID 68 (N): HA 4.386 4.386 4.628 -0.242 RESID 68 (N): C 174.487 174.487 174.809 -0.322 RESID 68 (N): CA 53.365 53.365 52.650 0.715 RESID 68 (N): CB 36.778 36.778 37.403 -0.625 RESID 69 (R): N 111.329 111.329 113.918 -2.589 RESID 69 (R): HA 3.876 3.876 3.771 0.105 RESID 69 (R): CA 57.393 57.393 57.287 0.106 RESID 69 (R): CB 26.665 26.665 26.897 -0.232 RESID 69 (R): H 8.191 8.191 8.191 -0.000 RESID 70 (R): N 116.120 116.120 116.141 -0.021 RESID 70 (R): HA 4.556 4.556 4.960 -0.404 RESID 70 (R): C 174.882 174.882 174.548 0.334 RESID 70 (R): CA 55.509 55.509 53.486 2.023 RESID 70 (R): CB 31.771 31.771 33.715 -1.944 RESID 70 (R): H 6.667 6.667 7.467 -0.800 RESID 71 (F): N 116.313 116.313 118.627 -2.314 RESID 71 (F): HA 5.540 5.540 5.336 0.204 RESID 71 (F): C 174.391 174.391 175.184 -0.793 RESID 71 (F): CA 57.528 57.528 56.536 0.992 RESID 71 (F): CB 44.115 44.115 41.507 2.608 RESID 71 (F): H 8.700 8.700 8.124 0.576 RESID 72 (K): N 122.770 122.770 126.414 -3.644 RESID 72 (K): HA 5.483 5.483 5.032 0.451 RESID 72 (K): C 173.923 173.923 175.315 -1.392 RESID 72 (K): CA 54.855 54.855 54.994 -0.139 RESID 72 (K): CB 37.710 37.710 35.217 2.493 RESID 72 (K): H 9.138 9.138 9.298 -0.160 RESID 73 (I): N 124.576 124.576 129.396 -4.820 RESID 73 (I): HA 4.955 4.955 4.830 0.125 RESID 73 (I): C 175.728 175.728 176.201 -0.473 RESID 73 (I): CA 58.935 58.935 60.207 -1.272 RESID 73 (I): CB 40.965 40.965 39.156 1.809 RESID 73 (I): H 8.826 8.826 8.687 0.139 RESID 74 (G): N 118.718 118.718 119.281 -0.563 RESID 74 (G): C 174.436 174.436 174.111 0.325 RESID 74 (G): CA 47.401 47.401 45.950 1.451 RESID 74 (G): H 9.317 9.317 9.326 -0.009 RESID 75 (D): N 125.691 125.691 115.682 10.009 RESID 75 (D): HA 4.713 4.713 4.294 0.419 RESID 75 (D): C 175.841 175.841 175.505 0.336 RESID 75 (D): CA 53.815 53.815 56.014 -2.199 RESID 75 (D): CB 41.288 41.288 40.911 0.377 RESID 75 (D): H 8.665 8.665 8.803 -0.138 RESID 76 (Q): N 120.368 120.368 120.803 -0.435 RESID 76 (Q): C 173.630 173.630 174.532 -0.902 RESID 76 (Q): CA 54.254 54.254 54.778 -0.523 RESID 76 (Q): CB 31.248 31.248 29.247 2.001 RESID 76 (Q): H 8.289 8.289 7.530 0.759 RESID 77 (E): N 120.435 120.435 123.605 -3.170 RESID 77 (E): C 175.484 175.484 175.201 0.283 RESID 77 (E): CA 54.203 54.203 55.492 -1.290 RESID 77 (E): CB 33.141 33.141 30.189 2.952 RESID 77 (E): H 7.732 7.732 8.142 -0.410 RESID 78 (F): N 117.911 117.911 124.324 -6.413 RESID 78 (F): HA 4.659 4.659 4.672 -0.013 RESID 78 (F): C 175.673 175.673 176.072 -0.399 RESID 78 (F): CA 57.160 57.160 56.465 0.695 RESID 78 (F): CB 45.405 45.405 41.535 3.869 RESID 78 (F): H 9.235 9.235 8.086 1.149 RESID 79 (D): N 119.296 119.296 119.259 0.037 RESID 79 (D): HA 4.462 4.462 4.550 -0.088 RESID 79 (D): C 174.482 174.482 175.625 -1.143 RESID 79 (D): CA 56.629 56.629 57.414 -0.785 RESID 79 (D): CB 41.697 41.697 41.108 0.590 RESID 79 (D): H 9.187 9.187 8.633 0.553 RESID 80 (H): N 107.631 107.631 111.925 -4.294 RESID 80 (H): HA 5.022 5.022 5.188 -0.166 RESID 80 (H): C 174.626 174.626 176.094 -1.468 RESID 80 (H): CA 54.223 54.223 54.569 -0.346 RESID 80 (H): CB 32.205 32.205 31.848 0.357 RESID 80 (H): H 7.200 7.200 7.347 -0.147 RESID 81 (L): N 120.710 120.710 121.444 -0.734 RESID 81 (L): HA 3.804 3.804 4.234 -0.430 RESID 81 (L): CA 58.709 58.709 59.609 -0.900 RESID 81 (L): CB 39.646 39.646 40.214 -0.568 RESID 81 (L): H 8.886 8.886 9.222 -0.336 RESID 82 (P): HA 4.020 4.020 4.526 -0.506 RESID 82 (P): C 175.619 175.619 177.589 -1.970 RESID 82 (P): CA 67.025 67.025 65.061 1.964 RESID 82 (P): CB 30.962 30.962 30.993 -0.031 RESID 83 (A): N 124.281 124.281 120.014 4.267 RESID 83 (A): HA 4.019 4.019 4.222 -0.203 RESID 83 (A): C 179.709 179.709 178.241 1.468 RESID 83 (A): CA 54.985 54.985 53.952 1.033 RESID 83 (A): CB 18.425 18.425 18.558 -0.133 RESID 83 (A): H 8.527 8.527 7.682 0.845 RESID 84 (L): N 122.960 122.960 115.592 7.368 RESID 84 (L): HA 1.917 1.917 3.250 -1.333 RESID 84 (L): C 177.652 177.652 177.875 -0.223 RESID 84 (L): CA 58.261 58.261 56.605 1.656 RESID 84 (L): CB 42.544 42.544 41.385 1.159 RESID 84 (L): H 6.982 6.982 7.243 -0.261 RESID 85 (L): N 117.940 117.940 119.445 -1.505 RESID 85 (L): HA 3.463 3.463 3.863 -0.400 RESID 85 (L): C 178.809 178.809 178.777 0.032 RESID 85 (L): CA 57.522 57.522 57.712 -0.190 RESID 85 (L): CB 41.242 41.242 41.288 -0.046 RESID 85 (L): H 7.773 7.773 7.678 0.095 RESID 86 (E): N 115.762 115.762 118.602 -2.840 RESID 86 (E): HA 3.540 3.540 3.964 -0.424 RESID 86 (E): C 180.228 180.228 178.260 1.968 RESID 86 (E): CA 58.943 58.943 58.422 0.521 RESID 86 (E): CB 29.561 29.561 29.417 0.144 RESID 86 (E): H 8.300 8.300 7.475 0.825 RESID 87 (F): N 121.135 121.135 119.318 1.817 RESID 87 (F): HA 4.122 4.122 4.266 -0.144 RESID 87 (F): C 179.497 179.497 176.693 2.804 RESID 87 (F): CA 62.090 62.090 60.053 2.037 RESID 87 (F): CB 40.103 40.103 39.357 0.746 RESID 87 (F): H 7.717 7.717 7.261 0.456 RESID 88 (Y): N 116.579 116.579 118.538 -1.959 RESID 88 (Y): HA 4.933 4.933 4.148 0.785 RESID 88 (Y): C 174.799 174.799 176.976 -2.177 RESID 88 (Y): CA 61.333 61.333 59.195 2.138 RESID 88 (Y): CB 36.539 36.539 36.893 -0.354 RESID 88 (Y): H 7.478 7.478 8.084 -0.606 RESID 89 (K): N 117.737 117.737 120.662 -2.925 RESID 89 (K): HA 4.466 4.466 3.917 0.549 RESID 89 (K): C 178.417 178.417 177.511 0.906 RESID 89 (K): CA 59.486 59.486 58.679 0.807 RESID 89 (K): CB 34.523 34.523 31.903 2.620 RESID 89 (K): H 7.505 7.505 7.407 0.098 RESID 90 (I): N 110.972 110.972 112.436 -1.464 RESID 90 (I): HA 4.181 4.181 3.939 0.242 RESID 90 (I): C 174.571 174.571 176.623 -2.052 RESID 90 (I): CA 60.516 60.516 62.833 -2.317 RESID 90 (I): CB 39.979 39.979 38.009 1.970 RESID 90 (I): H 6.710 6.710 7.319 -0.609 RESID 91 (H): N 119.479 119.479 116.349 3.130 RESID 91 (H): HA 4.357 4.357 4.424 -0.067 RESID 91 (H): C 172.751 172.751 175.756 -3.005 RESID 91 (H): CA 55.066 55.066 57.375 -2.309 RESID 91 (H): CB 29.756 29.756 31.657 -1.901 RESID 91 (H): H 7.460 7.460 7.316 0.144 RESID 92 (Y): N 117.642 117.642 112.547 5.095 RESID 92 (Y): HA 4.131 4.131 4.252 -0.121 RESID 92 (Y): C 177.348 177.348 176.928 0.420 RESID 92 (Y): CA 58.627 58.627 59.945 -1.318 RESID 92 (Y): CB 39.481 39.481 36.093 3.388 RESID 92 (Y): H 8.067 8.067 7.854 0.213 RESID 93 (L): N 123.560 123.560 115.697 7.863 RESID 93 (L): HA 4.104 4.104 3.833 0.271 RESID 93 (L): C 175.610 175.610 176.657 -1.047 RESID 93 (L): CA 56.381 56.381 57.169 -0.788 RESID 93 (L): CB 38.896 38.896 40.348 -1.452 RESID 93 (L): H 7.907 7.907 8.822 -0.915 RESID 94 (D): N 118.194 118.194 111.818 6.376 RESID 94 (D): HA 4.940 4.940 4.782 0.158 RESID 94 (D): C 176.123 176.123 175.968 0.155 RESID 94 (D): CA 56.235 56.235 55.217 1.018 RESID 94 (D): CB 42.078 42.078 43.258 -1.180 RESID 94 (D): H 8.640 8.640 8.434 0.206 RESID 95 (T): N 105.073 105.073 112.127 -7.054 RESID 95 (T): HA 4.318 4.318 4.389 -0.071 RESID 95 (T): C 174.685 174.685 173.737 0.948 RESID 95 (T): CA 60.756 60.756 63.417 -2.661 RESID 95 (T): CB 71.058 71.058 69.612 1.446 RESID 95 (T): H 8.576 8.576 7.688 0.888 RESID 96 (T): N 116.817 116.817 116.735 0.082 RESID 96 (T): HA 5.129 5.129 4.768 0.361 RESID 96 (T): C 172.464 172.464 173.969 -1.505 RESID 96 (T): CA 60.762 60.762 63.054 -2.292 RESID 96 (T): CB 71.425 71.425 69.995 1.430 RESID 96 (T): H 8.205 8.205 8.197 0.008 RESID 97 (T): N 114.324 114.324 112.872 1.452 RESID 97 (T): HA 5.128 5.128 3.754 1.374 RESID 97 (T): C 175.480 175.480 173.834 1.646 RESID 97 (T): CA 60.233 60.233 62.569 -2.336 RESID 97 (T): CB 70.415 70.415 68.543 1.872 RESID 97 (T): H 7.128 7.128 7.772 -0.644 RESID 98 (L): N 116.674 116.674 121.894 -5.220 RESID 98 (L): HA 4.075 4.075 4.008 0.067 RESID 98 (L): C 177.892 177.892 176.775 1.117 RESID 98 (L): CA 59.597 59.597 55.411 4.186 RESID 98 (L): CB 41.172 41.172 41.023 0.149 RESID 98 (L): H 8.743 8.743 8.477 0.266 RESID 99 (I): N 122.988 122.988 122.821 0.167 RESID 99 (I): HA 4.415 4.415 4.198 0.217 RESID 99 (I): C 175.055 175.055 175.785 -0.730 RESID 99 (I): CA 62.183 62.183 61.477 0.705 RESID 99 (I): CB 40.252 40.252 38.812 1.440 RESID 99 (I): H 8.998 8.998 8.301 0.697 RESID 100 (E): N 114.067 114.067 116.897 -2.830 RESID 100 (E): CA 52.910 52.910 52.886 0.024 RESID 100 (E): CB 31.155 31.155 30.346 0.809 RESID 100 (E): H 7.332 7.332 7.626 -0.294 RESID 101 (P): HA 4.952 4.952 3.956 0.996 RESID 101 (P): C 175.976 175.976 175.990 -0.014 RESID 101 (P): CA 53.312 53.312 62.009 -8.697 RESID 101 (P): CB 31.598 31.598 31.925 -0.327 RESID 102 (A): N 125.968 125.968 125.282 0.686 RESID 102 (A): HA 4.516 4.516 4.304 0.212 RESID 102 (A): CA 49.852 49.852 50.341 -0.489 RESID 102 (A): CB 17.766 17.766 18.219 -0.453 RESID 102 (A): H 8.232 8.232 8.057 0.175 RESID 103 (P): HA 4.283 4.283 4.327 -0.044 RESID 103 (P): CA 62.435 62.435 63.112 -0.677 RESID 103 (P): CB 32.145 32.145 32.067 0.078 RESID 104 (R): HA 4.004 4.004 4.252 -0.248 RESID 104 (R): CA 56.660 56.660 57.973 -1.313 RESID 106 (P): C 174.587 174.587 175.806 -1.219 RESID 106 (P): CA 57.867 57.867 63.830 -5.963 RESID 106 (P): CB 31.942 31.942 31.625 0.317 RESID 107 (S): N 121.280 121.280 120.287 0.993 RESID 107 (S): CA 61.772 61.772 55.502 6.269 RESID 107 (S): CB 63.234 63.234 64.097 -0.863 RESID 107 (S): H 8.132 8.132 7.931 0.201 RESID 109 (P): C 177.129 177.129 176.897 0.232 RESID 109 (P): CA 62.638 62.638 63.272 -0.634 RESID 109 (P): CB 30.970 30.970 30.982 -0.012 RESID 110 (M): N 120.772 120.772 122.114 -1.342 RESID 110 (M): C 176.892 176.892 176.392 0.500 RESID 110 (M): CA 55.310 55.310 56.203 -0.893 RESID 110 (M): CB 32.202 32.202 32.782 -0.580 RESID 110 (M): H 8.430 8.430 8.602 -0.172 RESID 111 (G): N 110.158 110.158 108.076 2.082 RESID 111 (G): C 177.430 177.430 172.722 4.708 RESID 111 (G): CA 44.951 44.951 44.468 0.484 RESID 111 (G): H 8.384 8.384 7.590 0.794 RESID 112 (S): N 116.762 116.762 115.702 1.060 RESID 112 (S): CA 55.948 55.948 57.499 -1.551 RESID 112 (S): CB 62.745 62.745 64.049 -1.304 RESID 112 (S): H 8.161 8.161 8.209 -0.048 RESID 113 (V): C 176.083 176.083 176.071 0.012 RESID 114 (S): N 119.151 119.151 120.999 -1.848 RESID 114 (S): C 173.638 173.638 174.631 -0.993 RESID 114 (S): CA 58.005 58.005 58.483 -0.478 RESID 114 (S): CB 63.169 63.169 63.046 0.123 RESID 114 (S): H 8.319 8.319 8.569 -0.250 RESID 115 (A): N 126.914 126.914 125.386 1.528 RESID 115 (A): CA 51.561 51.561 50.505 1.056 RESID 115 (A): CB 17.714 17.714 18.963 -1.249 RESID 115 (A): H 8.197 8.197 7.698 0.499 RESID 119 (P): C 177.065 177.065 176.394 0.671 RESID 120 (T): N 113.976 113.976 120.101 -6.125 RESID 120 (T): C 174.461 174.461 174.432 0.029 RESID 120 (T): CA 61.215 61.215 63.224 -2.009 RESID 120 (T): CB 69.508 69.508 69.332 0.176 RESID 120 (T): H 8.138 8.138 7.966 0.172 RESID 121 (A): N 125.859 125.859 130.592 -4.733 RESID 121 (A): CA 52.281 52.281 51.368 0.913 RESID 121 (A): CB 18.623 18.623 18.757 -0.134 RESID 121 (A): H 8.272 8.272 8.452 -0.180 RESID 122 (E): C 176.316 176.316 175.576 0.740 RESID 123 (D): N 120.448 120.448 122.429 -1.981 RESID 123 (D): C 175.906 175.906 175.750 0.156 RESID 123 (D): CA 54.167 54.167 53.440 0.727 RESID 123 (D): CB 40.695 40.695 42.945 -2.250 RESID 123 (D): H 8.181 8.181 8.529 -0.348 RESID 124 (N): N 118.207 118.207 117.858 0.349 RESID 124 (N): C 174.851 174.851 175.063 -0.212 RESID 124 (N): CA 52.771 52.771 54.030 -1.259 RESID 124 (N): CB 38.304 38.304 38.323 -0.019 RESID 124 (N): H 8.307 8.307 8.721 -0.414 RESID 125 (L): N 121.311 121.311 121.897 -0.586 RESID 125 (L): C 175.750 175.750 176.204 -0.454 RESID 125 (L): CA 54.428 54.428 55.485 -1.057 RESID 125 (L): CB 41.350 41.350 40.675 0.675 RESID 125 (L): H 7.747 7.747 8.506 -0.759 RESID 126 (E): N 122.485 122.485 119.600 2.885 RESID 126 (E): C 174.008 174.008 174.231 -0.223 RESID 126 (E): CA 54.855 54.855 56.543 -1.688 RESID 126 (E): CB 30.472 30.472 30.895 -0.423 RESID 126 (E): H 8.453 8.453 8.108 0.345 RESID 127 (Y): N 122.713 122.713 119.524 3.189 RESID 127 (Y): C 176.859 176.859 175.528 1.331 RESID 127 (Y): CA 56.528 56.528 57.895 -1.367 RESID 127 (Y): CB 40.982 40.982 41.032 -0.050 RESID 127 (Y): H 8.469 8.469 8.382 0.087 RESID 128 (V): N 112.432 112.432 121.566 -9.134 RESID 128 (V): C 173.150 173.150 174.523 -1.373 RESID 128 (V): CA 57.940 57.940 60.688 -2.748 RESID 128 (V): CB 34.935 34.935 37.230 -2.295 RESID 128 (V): H 9.078 9.078 9.108 -0.030 RESID 129 (R): N 120.373 120.373 120.473 -0.100 RESID 129 (R): C 176.539 176.539 175.275 1.264 RESID 129 (R): CA 52.534 52.534 54.450 -1.916 RESID 129 (R): CB 32.942 32.942 33.608 -0.666 RESID 129 (R): H 9.010 9.010 9.472 -0.462 RESID 130 (T): N 116.637 116.637 114.352 2.285 RESID 130 (T): CA 60.618 60.618 61.566 -0.948 RESID 130 (T): CB 69.170 69.170 70.097 -0.927 RESID 130 (T): H 9.045 9.045 8.681 0.364 RESID 131 (L): N 122.910 122.910 123.619 -0.709 RESID 131 (L): C 175.269 175.269 177.972 -2.703 RESID 131 (L): CA 55.122 55.122 55.801 -0.679 RESID 131 (L): CB 43.108 43.108 42.791 0.317 RESID 131 (L): H 9.224 9.224 8.915 0.309 RESID 132 (Y): N 112.885 112.885 118.331 -5.446 RESID 132 (Y): C 173.818 173.818 175.684 -1.866 RESID 132 (Y): CA 54.230 54.230 59.506 -5.276 RESID 132 (Y): CB 42.672 42.672 39.514 3.158 RESID 132 (Y): H 7.284 7.284 7.722 -0.438 RESID 133 (D): N 118.003 118.003 119.785 -1.782 RESID 133 (D): C 175.779 175.779 174.553 1.226 RESID 133 (D): CA 54.351 54.351 55.679 -1.329 RESID 133 (D): CB 41.241 41.241 40.213 1.028 RESID 133 (D): H 8.399 8.399 8.366 0.033 RESID 134 (F): N 121.081 121.081 124.414 -3.333 RESID 134 (F): CA 52.552 52.552 55.332 -2.780 RESID 134 (F): CB 41.217 41.217 42.492 -1.275 RESID 134 (F): H 8.797 8.797 7.849 0.948 RESID 136 (G): C 171.616 171.616 174.775 -3.159 RESID 137 (N): N 119.394 119.394 117.166 2.228 RESID 137 (N): C 174.500 174.500 173.419 1.081 RESID 137 (N): CA 44.670 44.670 53.646 -8.976 RESID 137 (N): H 9.477 9.477 8.239 1.238 RESID 138 (D): N 120.608 120.608 120.324 0.284 RESID 138 (D): C 176.987 176.987 174.663 2.324 RESID 138 (D): CA 52.992 52.992 53.606 -0.614 RESID 138 (D): H 8.216 8.216 7.986 0.230 RESID 139 (A): N 124.371 124.371 120.213 4.158 RESID 139 (A): C 178.472 178.472 178.003 0.469 RESID 139 (A): CA 54.513 54.513 53.597 0.916 RESID 139 (A): CB 18.045 18.045 19.633 -1.588 RESID 139 (A): H 8.565 8.565 8.503 0.062 RESID 140 (E): N 115.022 115.022 117.289 -2.267 RESID 140 (E): C 177.027 177.027 174.908 2.119 RESID 140 (E): CA 56.181 56.181 56.538 -0.357 RESID 140 (E): CB 28.619 28.619 31.458 -2.839 RESID 140 (E): H 8.616 8.616 8.666 -0.050 RESID 141 (D): N 121.913 121.913 120.350 1.563 RESID 141 (D): C 175.923 175.923 174.245 1.678 RESID 141 (D): CA 54.736 54.736 52.945 1.791 RESID 141 (D): CB 41.305 41.305 42.938 -1.633 RESID 141 (D): H 7.636 7.636 7.830 -0.194 RESID 142 (L): N 127.651 127.651 127.393 0.258 RESID 142 (L): CA 50.955 50.955 51.911 -0.956 RESID 142 (L): CB 42.343 42.343 43.651 -1.308 RESID 142 (L): H 9.479 9.479 7.923 1.556 RESID 143 (P): C 177.924 177.924 175.905 2.019 RESID 144 (F): N 114.483 114.483 120.158 -5.675 RESID 144 (F): C 175.055 175.055 174.112 0.943 RESID 144 (F): CA 55.543 55.543 55.285 0.258 RESID 144 (F): CB 40.581 40.581 40.743 -0.162 RESID 144 (F): H 8.637 8.637 7.863 0.774 RESID 145 (K): N 121.342 121.342 119.234 2.108 RESID 145 (K): C 176.925 176.925 178.219 -1.294 RESID 145 (K): CA 53.043 53.043 54.038 -0.995 RESID 145 (K): CB 33.804 33.804 35.282 -1.478 RESID 145 (K): H 9.418 9.418 8.798 0.620 RESID 146 (K): N 123.378 123.378 119.612 3.766 RESID 146 (K): CA 57.883 57.883 57.291 0.592 RESID 146 (K): CB 32.008 32.008 32.466 -0.458 RESID 146 (K): H 9.002 9.002 8.452 0.550 RESID 147 (G): C 174.315 174.315 173.659 0.656 RESID 148 (E): N 121.392 121.392 120.511 0.881 RESID 148 (E): C 174.998 174.998 175.061 -0.063 RESID 148 (E): CA 56.867 56.867 55.010 1.857 RESID 148 (E): CB 31.649 31.649 32.373 -0.724 RESID 148 (E): H 7.937 7.937 7.761 0.176 RESID 149 (I): N 120.124 120.124 123.504 -3.380 RESID 149 (I): C 176.647 176.647 175.614 1.033 RESID 149 (I): CA 58.621 58.621 60.277 -1.656 RESID 149 (I): CB 36.952 36.952 38.886 -1.933 RESID 149 (I): H 8.346 8.346 8.611 -0.265 RESID 150 (L): N 126.950 126.950 126.359 0.591 RESID 150 (L): CA 51.967 51.967 52.594 -0.627 RESID 150 (L): CB 44.182 44.182 45.512 -1.330 RESID 150 (L): H 8.988 8.988 9.153 -0.165 RESID 151 (V): C 175.670 175.670 175.646 0.024 RESID 152 (I): N 124.997 124.997 128.028 -3.031 RESID 152 (I): CA 58.331 58.331 59.446 -1.115 RESID 152 (I): CB 34.093 34.093 34.846 -0.754 RESID 152 (I): H 8.673 8.673 8.846 -0.173 RESID 153 (I): N 124.710 124.710 126.974 -2.264 RESID 153 (I): C 176.264 176.264 175.629 0.635 RESID 154 (E): N 117.398 117.398 118.505 -1.107 RESID 154 (E): C 173.959 173.959 174.702 -0.743 RESID 154 (E): CA 55.289 55.289 55.108 0.181 RESID 154 (E): CB 32.842 32.842 32.454 0.388 RESID 154 (E): H 7.818 7.818 8.184 -0.366 RESID 155 (K): N 121.130 121.130 124.990 -3.860 RESID 155 (K): CA 53.022 53.022 52.437 0.585 RESID 155 (K): CB 32.663 32.663 32.399 0.264 RESID 155 (K): H 8.654 8.654 8.554 0.100 RESID 157 (E): C 175.190 175.190 176.243 -1.053 RESID 157 (E): CA 53.785 53.785 54.346 -0.562 RESID 157 (E): CB 32.685 32.685 32.393 0.292 RESID 158 (E): N 117.425 117.425 117.797 -0.372 RESID 158 (E): C 178.600 178.600 176.999 1.601 RESID 158 (E): CA 59.044 59.044 58.464 0.580 RESID 158 (E): CB 29.706 29.706 30.025 -0.319 RESID 158 (E): H 8.678 8.678 8.791 -0.113 RESID 159 (Q): N 110.925 110.925 118.707 -7.782 RESID 159 (Q): C 175.539 175.539 174.653 0.886 RESID 159 (Q): CA 54.942 54.942 57.107 -2.165 RESID 159 (Q): CB 28.572 28.572 29.638 -1.066 RESID 159 (Q): H 8.483 8.483 8.477 0.006 RESID 160 (W): N 120.171 120.171 119.528 0.643 RESID 160 (W): C 173.444 173.444 174.539 -1.095 RESID 160 (W): CA 56.175 56.175 56.363 -0.188 RESID 160 (W): CB 31.796 31.796 32.395 -0.599 RESID 160 (W): H 6.826 6.826 7.774 -0.948 RESID 161 (W): N 120.687 120.687 121.734 -1.047 RESID 161 (W): C 174.736 174.736 175.644 -0.908 RESID 161 (W): CA 51.889 51.889 54.397 -2.508 RESID 161 (W): CB 32.772 32.772 32.113 0.659 RESID 161 (W): H 8.462 8.462 9.302 -0.840 RESID 162 (S): N 115.691 115.691 120.117 -4.426 RESID 162 (S): C 174.320 174.320 173.573 0.747 RESID 162 (S): CA 57.011 57.011 58.863 -1.852 RESID 162 (S): CB 63.948 63.948 63.111 0.838 RESID 162 (S): H 8.830 8.830 8.841 -0.011 RESID 163 (A): N 130.630 130.630 128.531 2.099 RESID 163 (A): CA 50.029 50.029 49.730 0.299 RESID 163 (A): CB 25.500 25.500 22.997 2.503 RESID 163 (A): H 9.585 9.585 9.092 0.493 RESID 164 (R): N 117.526 117.526 119.254 -1.728 RESID 164 (R): C 176.719 176.719 176.449 0.270 RESID 164 (R): CA 52.975 52.975 53.434 -0.459 RESID 164 (R): CB 34.260 34.260 32.312 1.948 RESID 164 (R): H 9.097 9.097 8.476 0.621 RESID 165 (N): N 123.935 123.935 122.299 1.636 RESID 165 (N): C 178.484 178.484 175.599 2.885 RESID 165 (N): CA 50.332 50.332 52.429 -2.097 RESID 165 (N): CB 39.487 39.487 39.667 -0.180 RESID 165 (N): H 8.756 8.756 8.819 -0.063 RESID 166 (K): N 118.464 118.464 118.072 0.392 RESID 166 (K): C 176.967 176.967 177.450 -0.483 RESID 166 (K): CA 58.430 58.430 57.783 0.647 RESID 166 (K): CB 30.918 30.918 32.233 -1.315 RESID 166 (K): H 8.915 8.915 8.281 0.634 RESID 167 (D): N 118.138 118.138 116.200 1.938 RESID 167 (D): C 176.464 176.464 177.139 -0.675 RESID 167 (D): CA 54.212 54.212 54.921 -0.709 RESID 167 (D): CB 41.178 41.178 41.770 -0.592 RESID 167 (D): H 7.508 7.508 8.062 -0.554 RESID 168 (G): N 107.901 107.901 106.548 1.353 RESID 168 (G): C 173.613 173.613 173.569 0.044 RESID 168 (G): CA 44.783 44.783 44.742 0.041 RESID 168 (G): H 8.173 8.173 7.831 0.342 RESID 169 (R): N 124.324 124.324 121.268 3.056 RESID 169 (R): CA 56.106 56.106 55.238 0.868 RESID 169 (R): CB 29.648 29.648 32.156 -2.508 RESID 169 (R): H 7.998 7.998 8.828 -0.830 RESID 170 (V): C 177.590 177.590 175.337 2.253 RESID 171 (G): N 112.582 112.582 112.342 0.240 RESID 171 (G): C 170.991 170.991 172.513 -1.522 RESID 171 (G): CA 45.361 45.361 44.897 0.464 RESID 171 (G): H 9.013 9.013 8.751 0.262 RESID 172 (M): N 117.368 117.368 120.895 -3.527 RESID 172 (M): C 177.921 177.921 176.285 1.636 RESID 172 (M): CA 53.536 53.536 54.743 -1.208 RESID 172 (M): CB 30.838 30.838 32.600 -1.762 RESID 172 (M): H 8.885 8.885 8.325 0.560 RESID 173 (I): N 113.130 113.130 120.079 -6.949 RESID 173 (I): CA 56.284 56.284 57.691 -1.407 RESID 173 (I): CB 40.870 40.870 40.627 0.243 RESID 173 (I): H 9.704 9.704 9.400 0.304 RESID 174 (P): C 176.714 176.714 177.219 -0.505 RESID 174 (P): CA 66.290 66.290 61.305 4.985 RESID 174 (P): CB 28.993 28.993 30.504 -1.511 RESID 175 (V): N 128.066 128.066 124.481 3.585 RESID 175 (V): CA 59.356 59.356 66.452 -7.096 RESID 175 (V): H 7.327 7.327 8.357 -1.030 RESID 176 (P): C 176.351 176.351 176.953 -0.602 RESID 177 (Y): N 115.756 115.756 114.930 0.826 RESID 177 (Y): C 175.011 175.011 175.554 -0.543 RESID 177 (Y): CA 56.756 56.756 57.111 -0.355 RESID 177 (Y): CB 37.507 37.507 38.797 -1.290 RESID 177 (Y): H 7.784 7.784 7.577 0.207 RESID 178 (V): N 111.428 111.428 114.100 -2.672 RESID 178 (V): C 173.417 173.417 175.146 -1.729 RESID 178 (V): CA 58.307 58.307 58.660 -0.353 RESID 178 (V): CB 34.602 34.602 35.259 -0.657 RESID 178 (V): H 7.801 7.801 7.416 0.385 RESID 179 (E): N 118.581 118.581 117.740 0.841 RESID 179 (E): C 175.225 175.225 174.875 0.350 RESID 179 (E): CA 53.114 53.114 54.429 -1.315 RESID 179 (E): CB 32.712 32.712 32.674 0.038 RESID 179 (E): H 8.819 8.819 8.951 -0.132 RESID 180 (K): N 124.167 124.167 120.158 4.009 RESID 180 (K): C 176.303 176.303 176.298 0.005 RESID 180 (K): CA 57.318 57.318 55.469 1.849 RESID 180 (K): CB 31.675 31.675 33.219 -1.544 RESID 180 (K): H 8.775 8.775 8.604 0.171 RESID 181 (L): N 125.157 125.157 123.764 1.393 RESID 181 (L): C 176.462 176.462 176.483 -0.021 RESID 181 (L): CA 54.470 54.470 54.100 0.370 RESID 181 (L): CB 41.625 41.625 43.524 -1.899 RESID 181 (L): H 8.084 8.084 8.169 -0.085 RESID 182 (V): N 123.167 123.167 117.974 5.193 RESID 182 (V): C 175.983 175.983 175.258 0.725 RESID 182 (V): CA 61.613 61.613 63.806 -2.193 RESID 182 (V): CB 32.085 32.085 29.878 2.207 RESID 182 (V): H 8.345 8.345 8.486 -0.141 RESID 183 (R): N 125.775 125.775 119.643 6.132 RESID 183 (R): CA 57.801 57.801 56.796 1.005 RESID 183 (R): CB 30.091 30.091 30.060 0.031 RESID 183 (R): H 8.530 8.530 8.254 0.276 RESID 184 (S): C 173.239 173.239 175.835 -2.596 RESID 185 (S): N 116.511 116.511 121.110 -4.599 RESID 185 (S): CA 58.428 58.428 61.849 -3.421 RESID 185 (S): CB 69.737 69.737 61.215 8.522 RESID 185 (S): H 7.944 7.944 8.371 -0.427 RESID 190 (H): C 176.953 176.953 175.934 1.019 RESID 190 (H): CA 54.229 54.229 55.449 -1.220 RESID 190 (H): CB 35.112 35.112 30.676 4.436 RESID 191 (G): N 109.491 109.491 109.902 -0.411 RESID 191 (G): C 172.295 172.295 174.096 -1.801 RESID 191 (G): CA 45.227 45.227 44.758 0.469 RESID 191 (G): H 8.719 8.719 8.340 0.379 RESID 192 (N): N 118.700 118.700 120.678 -1.978 RESID 192 (N): HA 4.312 4.312 4.899 -0.587 RESID 192 (N): C 176.369 176.369 175.196 1.173 RESID 192 (N): CA 57.787 57.787 52.554 5.233 RESID 192 (N): H 7.508 7.508 7.759 -0.251 RESID 193 (R): N 120.743 120.743 120.592 0.151 RESID 193 (R): H 9.032 9.032 8.302 0.730 RESID 197 (S): HA 4.388 4.388 4.415 -0.027 RESID 197 (S): C 174.133 174.133 173.413 0.720 RESID 197 (S): CA 58.128 58.128 57.735 0.393 RESID 197 (S): CB 62.966 62.966 64.634 -1.668 RESID 198 (Y): N 121.435 121.435 121.488 -0.053 RESID 198 (Y): HA 4.543 4.543 4.271 0.272 RESID 198 (Y): C 176.230 176.230 175.270 0.960 RESID 198 (Y): CA 57.536 57.536 58.385 -0.848 RESID 198 (Y): CB 38.279 38.279 37.695 0.584 RESID 198 (Y): H 8.071 8.071 8.316 -0.245 RESID 199 (G): N 110.039 110.039 112.304 -2.265 RESID 199 (G): C 173.475 173.475 173.371 0.104 RESID 199 (G): CA 44.805 44.805 45.340 -0.535 RESID 199 (G): H 8.162 8.162 8.459 -0.297 RESID 200 (I): N 121.530 121.530 124.292 -2.762 RESID 200 (I): CA 58.102 58.102 58.257 -0.155 RESID 200 (I): CB 37.760 37.760 39.191 -1.431 RESID 200 (I): H 7.851 7.851 8.043 -0.192 RESID 201 (P): C 176.485 176.485 176.252 0.233 RESID 201 (P): CA 53.893 53.893 63.367 -9.474 RESID 201 (P): CB 29.042 29.042 32.030 -2.988 RESID 202 (E): N 122.468 122.468 119.353 3.115 RESID 202 (E): CA 62.490 62.490 56.077 6.413 RESID 202 (E): CB 31.170 31.170 28.923 2.247 RESID 202 (E): H 8.328 8.328 8.488 -0.160 RESID 203 (P): CA 62.803 62.803 62.607 0.196 RESID 203 (P): CB 31.220 31.220 32.367 -1.147 RESID 204 (A): N 123.251 123.251 126.824 -3.573 RESID 204 (A): HA 4.180 4.180 4.145 0.035 RESID 204 (A): CA 52.124 52.124 52.565 -0.441 RESID 204 (A): CB 18.892 18.892 19.414 -0.522 RESID 204 (A): H 8.308 8.308 8.518 -0.210 RESID 205 (H): N 117.874 117.874 118.826 -0.952 RESID 205 (H): C 173.282 173.282 174.062 -0.780 RESID 205 (H): H 8.045 8.045 8.118 -0.073 RESID 206 (A): N 125.519 125.519 128.123 -2.604 RESID 206 (A): HA 4.204 4.204 4.450 -0.246 RESID 206 (A): CA 40.196 40.196 51.679 -11.483 RESID 206 (A): CB 19.407 19.407 19.051 0.356 RESID 206 (A): H 8.061 8.061 8.391 -0.330 RESID 207 (Y): N 120.381 120.381 125.735 -5.354 RESID 207 (Y): HA 4.570 4.570 4.624 -0.054 RESID 207 (Y): CA 52.572 52.572 57.815 -5.243 RESID 207 (Y): CB 41.333 41.333 39.376 1.957 RESID 207 (Y): H 8.199 8.199 8.646 -0.447 RESID 208 (A): HA 4.281 4.281 4.586 -0.305 RESID 208 (A): C 177.736 177.736 176.546 1.190 RESID 208 (A): CA 52.084 52.084 51.480 0.604 RESID 208 (A): CB 18.999 18.999 20.246 -1.247 RESID 209 (Q): N 119.295 119.295 121.266 -1.971 RESID 209 (Q): CA 61.474 61.474 53.696 7.778 RESID 209 (Q): CB 32.039 32.039 29.073 2.966 RESID 209 (Q): H 8.125 8.125 8.497 -0.372 RESID 210 (P): HA 4.395 4.395 4.527 -0.132 RESID 210 (P): CA 62.584 62.584 62.626 -0.042 RESID 211 (Q): HA 4.377 4.377 4.595 -0.218 RESID 211 (Q): CA 55.859 55.859 55.285 0.575 RESID 211 (Q): CB 29.577 29.577 30.619 -1.042 RESID 212 (T): C 176.551 176.551 174.081 2.470 RESID 212 (T): CB 69.890 69.890 68.981 0.909 RESID 213 (T): N 108.487 108.487 113.549 -5.062 RESID 213 (T): CA 61.236 61.236 62.084 -0.848 RESID 213 (T): CB 69.091 69.091 68.846 0.245 RESID 213 (T): H 8.243 8.243 7.481 0.762 RESID 214 (T): N 119.445 119.445 117.512 1.933 RESID 214 (T): CA 59.425 59.425 59.727 -0.302 RESID 214 (T): CB 69.251 69.251 69.347 -0.096 RESID 214 (T): H 8.188 8.188 8.327 -0.139 RESID 215 (P): HA 4.361 4.361 4.560 -0.199 RESID 215 (P): C 175.422 175.422 176.064 -0.642 RESID 215 (P): CA 63.320 63.320 62.582 0.738 RESID 215 (P): CB 31.918 31.918 32.256 -0.338 RESID 216 (L): N 121.602 121.602 120.096 1.506 RESID 216 (L): CA 52.203 52.203 54.795 -2.592 RESID 216 (L): CB 42.451 42.451 40.752 1.699 RESID 216 (L): H 7.891 7.891 8.360 -0.469 RESID 217 (P): HA 4.398 4.398 4.432 -0.034 RESID 217 (P): C 176.577 176.577 176.643 -0.066 RESID 217 (P): CA 62.984 62.984 62.981 0.003 RESID 217 (P): CB 32.056 32.056 31.924 0.132 RESID 218 (A): N 124.087 124.087 121.936 2.151 RESID 218 (A): HA 4.309 4.309 4.094 0.215 RESID 218 (A): C 177.844 177.844 176.887 0.957 RESID 218 (A): CA 52.379 52.379 52.122 0.257 RESID 218 (A): CB 19.133 19.133 18.706 0.427 RESID 218 (A): H 8.261 8.261 7.799 0.462 RESID 219 (V): N 118.942 118.942 119.086 -0.144 RESID 219 (V): HA 4.142 4.142 4.310 -0.168 RESID 219 (V): CA 62.102 62.102 61.787 0.315 RESID 219 (V): CB 32.923 32.923 32.716 0.207 RESID 219 (V): H 8.049 8.049 8.027 0.022 RESID 220 (S): N 119.207 119.207 117.690 1.517 RESID 220 (S): HA 4.436 4.436 4.516 -0.080 RESID 220 (S): CA 57.813 57.813 59.310 -1.497 RESID 220 (S): CB 63.375 63.375 63.286 0.089 RESID 220 (S): H 8.275 8.275 8.682 -0.407 RESID 221 (G): N 110.973 110.973 111.010 -0.037 RESID 221 (G): C 173.962 173.962 173.572 0.390 RESID 221 (G): CA 45.286 45.286 45.034 0.252 RESID 221 (G): H 8.374 8.374 8.379 -0.005 RESID 222 (S): N 115.516 115.516 116.345 -0.829 RESID 222 (S): HA 4.763 4.763 4.772 -0.009 RESID 222 (S): CA 56.407 56.407 56.241 0.166 RESID 222 (S): CB 63.993 63.993 65.496 -1.503 RESID 222 (S): H 8.155 8.155 7.492 0.663 RESID 223 (P): HA 4.417 4.417 4.494 -0.077 RESID 223 (P): CA 63.805 63.805 63.099 0.706 RESID 223 (P): CB 32.090 32.090 32.415 -0.325 RESID 224 (G): N 109.149 109.149 108.727 0.422 RESID 224 (G): C 173.813 173.813 173.380 0.433 RESID 224 (G): CA 44.512 44.512 44.411 0.101 RESID 224 (G): H 8.376 8.376 7.991 0.385 RESID 225 (A): N 123.599 123.599 122.716 0.883 RESID 225 (A): C 177.341 177.341 176.203 1.138 RESID 225 (A): CA 51.878 51.878 52.362 -0.485 RESID 225 (A): CB 19.169 19.169 19.158 0.011 RESID 225 (A): H 7.959 7.959 8.400 -0.441 RESID 226 (A): N 123.218 123.218 125.881 -2.663 RESID 226 (A): HA 4.350 4.350 4.623 -0.273 RESID 226 (A): C 177.520 177.520 175.669 1.851 RESID 226 (A): CA 52.535 52.535 51.673 0.862 RESID 226 (A): CB 19.171 19.171 20.180 -1.008 RESID 226 (A): H 8.169 8.169 8.008 0.161 RESID 227 (I): N 120.086 120.086 121.156 -1.070 RESID 227 (I): HA 4.201 4.201 4.338 -0.137 RESID 227 (I): C 174.814 174.814 175.405 -0.591 RESID 227 (I): CA 60.929 60.929 60.915 0.014 RESID 227 (I): CB 38.872 38.872 38.396 0.476 RESID 227 (I): H 8.037 8.037 8.221 -0.184 RESID 228 (T): N 117.224 117.224 125.399 -8.175 RESID 228 (T): HA 4.203 4.203 4.448 -0.245 RESID 228 (T): CA 57.108 57.108 61.266 -4.158 RESID 228 (T): CB 69.945 69.945 68.553 1.392 RESID 228 (T): H 7.775 7.775 8.558 -0.783 RESID 229 (P): HA 4.750 4.750 4.449 0.301 RESID 229 (P): CA 62.480 62.480 62.675 -0.195 RESID 229 (P): CB 33.995 33.995 32.302 1.693 RESID 230 (L): N 123.629 123.629 124.677 -1.048 RESID 230 (L): CA 53.076 53.076 53.053 0.023 RESID 230 (L): CB 40.608 40.608 40.871 -0.263 RESID 230 (L): H 8.453 8.453 8.195 0.258 RESID 231 (P): HA 4.412 4.412 4.517 -0.105 RESID 231 (P): C 176.571 176.571 175.966 0.605 RESID 231 (P): CA 63.225 63.225 62.328 0.897 RESID 231 (P): CB 31.191 31.191 30.311 0.881 RESID 232 (S): N 115.169 115.169 116.018 -0.849 RESID 232 (S): HA 4.450 4.450 4.194 0.256 RESID 232 (S): CA 58.604 58.604 59.456 -0.852 RESID 232 (S): CB 63.962 63.962 62.221 1.741 RESID 232 (S): H 8.280 8.280 8.369 -0.089 RESID 233 (T): N 115.155 115.155 115.595 -0.440 RESID 233 (T): HA 4.351 4.351 4.593 -0.242 RESID 233 (T): C 177.237 177.237 174.135 3.102 RESID 233 (T): CA 61.939 61.939 60.404 1.535 RESID 233 (T): CB 68.986 68.986 70.312 -1.326 RESID 233 (T): H 8.096 8.096 8.011 0.085 RESID 234 (Q): N 122.040 122.040 123.083 -1.043 RESID 234 (Q): HA 4.681 4.681 4.393 0.288 RESID 234 (Q): C 176.177 176.177 175.304 0.873 RESID 234 (Q): CA 55.861 55.861 55.790 0.071 RESID 234 (Q): CB 28.583 28.583 28.761 -0.178 RESID 234 (Q): H 8.256 8.256 8.649 -0.393 RESID 235 (N): N 119.506 119.506 121.181 -1.675 RESID 235 (N): HA 4.775 4.775 4.814 -0.039 RESID 235 (N): C 174.974 174.974 175.496 -0.522 RESID 235 (N): CA 53.191 53.191 53.366 -0.175 RESID 235 (N): CB 38.511 38.511 39.710 -1.199 RESID 235 (N): H 8.346 8.346 8.586 -0.240 RESID 236 (G): N 109.378 109.378 111.183 -1.805 RESID 236 (G): CA 44.023 44.023 44.058 -0.035 RESID 236 (G): H 7.939 7.939 8.242 -0.303 RESID 237 (P): HA 4.336 4.336 4.363 -0.027 RESID 237 (P): C 175.942 175.942 175.641 0.301 RESID 237 (P): CA 62.797 62.797 61.742 1.055 RESID 237 (P): CB 27.421 27.421 32.423 -5.002 RESID 238 (V): N 120.535 120.535 123.563 -3.028 RESID 238 (V): HA 4.195 4.195 3.990 0.205 RESID 238 (V): C 173.775 173.775 174.754 -0.979 RESID 238 (V): CA 61.173 61.173 61.851 -0.678 RESID 238 (V): CB 38.328 38.328 32.768 5.560 RESID 238 (V): H 7.986 7.986 8.690 -0.704 RESID 239 (F): N 123.522 123.522 127.516 -3.994 RESID 239 (F): HA 5.539 5.539 4.795 0.744 RESID 239 (F): C 174.207 174.207 174.503 -0.296 RESID 239 (F): CA 56.993 56.993 56.749 0.244 RESID 239 (F): CB 41.743 41.743 39.210 2.533 RESID 239 (F): H 8.927 8.927 8.612 0.315 RESID 240 (A): N 120.871 120.871 127.160 -6.289 RESID 240 (A): HA 5.352 5.352 5.362 -0.010 RESID 240 (A): C 174.639 174.639 175.891 -1.252 RESID 240 (A): CA 49.736 49.736 50.111 -0.375 RESID 240 (A): CB 23.480 23.480 21.984 1.496 RESID 240 (A): H 9.398 9.398 8.657 0.741 RESID 241 (K): N 121.227 121.227 126.019 -4.792 RESID 241 (K): HA 5.373 5.373 5.303 0.070 RESID 241 (K): C 176.772 176.772 176.069 0.703 RESID 241 (K): CA 53.128 53.128 54.758 -1.630 RESID 241 (K): CB 34.850 34.850 35.064 -0.214 RESID 241 (K): H 8.947 8.947 8.497 0.450 RESID 242 (A): N 126.833 126.833 130.314 -3.481 RESID 242 (A): HA 4.764 4.764 4.701 0.063 RESID 242 (A): C 178.506 178.506 177.846 0.660 RESID 242 (A): CA 52.788 52.788 52.148 0.640 RESID 242 (A): CB 19.084 19.084 19.077 0.007 RESID 242 (A): H 9.373 9.373 8.745 0.628 RESID 243 (I): N 118.731 118.731 119.502 -0.771 RESID 243 (I): HA 4.454 4.454 4.373 0.081 RESID 243 (I): C 174.773 174.773 176.158 -1.385 RESID 243 (I): CA 60.613 60.613 62.124 -1.511 RESID 243 (I): CB 39.232 39.232 39.112 0.120 RESID 243 (I): H 8.933 8.933 8.669 0.264 RESID 244 (Q): N 121.616 121.616 120.161 1.455 RESID 244 (Q): HA 4.283 4.283 4.589 -0.306 RESID 244 (Q): C 172.815 172.815 174.472 -1.657 RESID 244 (Q): CA 54.750 54.750 54.377 0.373 RESID 244 (Q): CB 31.469 31.469 33.091 -1.622 RESID 244 (Q): H 7.438 7.438 7.979 -0.541 RESID 245 (K): N 124.215 124.215 124.486 -0.271 RESID 245 (K): HA 3.962 3.962 4.467 -0.505 RESID 245 (K): C 175.679 175.679 176.952 -1.273 RESID 245 (K): CA 56.413 56.413 57.585 -1.172 RESID 245 (K): CB 32.847 32.847 33.085 -0.238 RESID 245 (K): H 8.318 8.318 8.576 -0.258 RESID 246 (R): N 127.327 127.327 123.303 4.024 RESID 246 (R): HA 4.221 4.221 4.747 -0.526 RESID 246 (R): CA 56.279 56.279 55.244 1.035 RESID 246 (R): CB 32.987 32.987 31.627 1.360 RESID 246 (R): H 9.248 9.248 8.656 0.592 RESID 249 (C): HA 4.260 4.260 4.493 -0.233 RESID 249 (C): CA 55.886 55.886 56.653 -0.767 RESID 249 (C): CB 34.146 34.146 31.435 2.711 RESID 250 (A): HA 3.926 3.926 3.896 0.030 RESID 250 (A): CA 54.344 54.344 54.533 -0.189 RESID 250 (A): CB 18.342 18.342 17.336 1.006 RESID 251 (Y): N 110.618 110.618 118.716 -8.098 RESID 251 (Y): HA 4.489 4.489 4.579 -0.090 RESID 251 (Y): C 175.286 175.286 176.383 -1.097 RESID 251 (Y): CA 56.137 56.137 57.803 -1.665 RESID 251 (Y): CB 37.203 37.203 38.999 -1.796 RESID 251 (Y): H 7.037 7.037 7.536 -0.499 RESID 252 (D): N 121.835 121.835 117.605 4.230 RESID 252 (D): HA 4.763 4.763 4.169 0.594 RESID 252 (D): CA 52.351 52.351 55.487 -3.136 RESID 252 (D): CB 39.995 39.995 39.499 0.495 RESID 252 (D): H 7.339 7.339 7.628 -0.289 RESID 253 (K): N 123.177 123.177 119.409 3.768 RESID 253 (K): HA 4.270 4.270 4.523 -0.253 RESID 253 (K): C 177.724 177.724 176.387 1.337 RESID 253 (K): CA 57.036 57.036 55.553 1.483 RESID 253 (K): H 8.396 8.396 8.305 0.091 RESID 254 (T): N 108.317 108.317 111.642 -3.325 RESID 254 (T): HA 4.517 4.517 4.018 0.499 RESID 254 (T): C 174.012 174.012 173.550 0.462 RESID 254 (T): CA 61.036 61.036 63.126 -2.090 RESID 254 (T): CB 69.307 69.307 68.461 0.846 RESID 254 (T): H 8.217 8.217 8.526 -0.309 RESID 255 (A): N 124.762 124.762 123.437 1.325 RESID 255 (A): HA 4.524 4.524 4.724 -0.200 RESID 255 (A): C 176.630 176.630 176.709 -0.079 RESID 255 (A): CA 51.352 51.352 50.643 0.709 RESID 255 (A): CB 20.135 20.135 19.951 0.184 RESID 255 (A): H 7.096 7.096 7.900 -0.804 RESID 256 (L): N 124.379 124.379 124.679 -0.300 RESID 256 (L): HA 4.328 4.328 4.425 -0.097 RESID 256 (L): C 176.007 176.007 175.704 0.303 RESID 256 (L): CA 53.502 53.502 54.160 -0.658 RESID 256 (L): CB 44.665 44.665 43.805 0.860 RESID 256 (L): H 8.889 8.889 8.468 0.421 RESID 257 (A): N 129.619 129.619 129.548 0.071 RESID 257 (A): HA 4.445 4.445 4.954 -0.509 RESID 257 (A): C 176.813 176.813 176.856 -0.043 RESID 257 (A): CA 51.179 51.179 51.158 0.021 RESID 257 (A): CB 18.973 18.973 18.499 0.474 RESID 257 (A): H 8.529 8.529 8.487 0.042 RESID 258 (L): N 119.300 119.300 125.495 -6.195 RESID 258 (L): HA 4.782 4.782 4.450 0.332 RESID 258 (L): CA 53.259 53.259 54.166 -0.907 RESID 258 (L): CB 45.972 45.972 43.532 2.440 RESID 258 (L): H 8.505 8.505 8.568 -0.063 RESID 259 (E): N 123.919 123.919 124.131 -0.212 RESID 259 (E): HA 4.516 4.516 4.540 -0.024 RESID 259 (E): C 175.795 175.795 175.408 0.387 RESID 259 (E): CA 52.896 52.896 54.201 -1.305 RESID 259 (E): H 8.943 8.943 8.697 0.246 RESID 260 (V): N 122.122 122.122 123.562 -1.440 RESID 260 (V): HA 2.923 2.923 4.008 -1.085 RESID 260 (V): C 177.964 177.964 177.230 0.734 RESID 260 (V): CA 65.417 65.417 64.362 1.055 RESID 260 (V): CB 30.668 30.668 31.428 -0.760 RESID 260 (V): H 8.956 8.956 8.655 0.301 RESID 261 (G): N 116.009 116.009 115.931 0.078 RESID 261 (G): C 176.288 176.288 174.042 2.246 RESID 261 (G): CA 44.210 44.210 44.788 -0.578 RESID 261 (G): H 8.799 8.799 9.292 -0.493 RESID 262 (D): N 121.945 121.945 121.279 0.666 RESID 262 (D): HA 4.423 4.423 4.970 -0.547 RESID 262 (D): C 175.381 175.381 174.656 0.725 RESID 262 (D): CA 55.243 55.243 53.592 1.651 RESID 262 (D): CB 41.819 41.819 42.738 -0.919 RESID 262 (D): H 8.180 8.180 7.849 0.331 RESID 263 (I): N 121.452 121.452 120.839 0.613 RESID 263 (I): HA 4.707 4.707 4.709 -0.002 RESID 263 (I): C 174.996 174.996 176.116 -1.120 RESID 263 (I): CA 59.289 59.289 59.226 0.063 RESID 263 (I): CB 36.987 36.987 38.651 -1.664 RESID 263 (I): H 8.460 8.460 8.528 -0.068 RESID 264 (V): N 128.756 128.756 127.764 0.992 RESID 264 (V): HA 4.309 4.309 4.172 0.137 RESID 264 (V): C 175.486 175.486 174.986 0.500 RESID 264 (V): CA 59.091 59.091 61.335 -2.244 RESID 264 (V): CB 34.541 34.541 32.175 2.366 RESID 264 (V): H 9.479 9.479 9.190 0.289 RESID 265 (K): N 128.101 128.101 129.445 -1.344 RESID 265 (K): HA 4.342 4.342 4.110 0.232 RESID 265 (K): C 175.531 175.531 175.035 0.496 RESID 265 (K): CA 55.620 55.620 56.295 -0.676 RESID 265 (K): CB 33.149 33.149 31.565 1.584 RESID 265 (K): H 8.715 8.715 8.662 0.053 RESID 266 (V): N 129.537 129.537 126.640 2.897 RESID 266 (V): HA 4.333 4.333 4.414 -0.081 RESID 266 (V): C 176.166 176.166 175.148 1.018 RESID 266 (V): CA 63.339 63.339 60.985 2.354 RESID 266 (V): CB 30.712 30.712 33.967 -3.255 RESID 266 (V): H 9.073 9.073 8.184 0.889 RESID 267 (T): N 120.020 120.020 122.416 -2.396 RESID 267 (T): HA 4.189 4.189 4.498 -0.309 RESID 267 (T): C 176.054 176.054 174.977 1.077 RESID 267 (T): CA 62.204 62.204 62.046 0.158 RESID 267 (T): CB 68.200 68.200 69.635 -1.435 RESID 267 (T): H 9.130 9.130 8.308 0.822 RESID 268 (R): N 120.839 120.839 123.427 -2.588 RESID 268 (R): HA 4.236 4.236 4.660 -0.424 RESID 268 (R): CA 56.321 56.321 54.728 1.593 RESID 268 (R): CB 33.049 33.049 30.808 2.241 RESID 268 (R): H 7.631 7.631 7.537 0.094 RESID 269 (M): N 125.443 125.443 123.417 2.026 RESID 269 (M): C 174.392 174.392 175.590 -1.198 RESID 269 (M): H 8.532 8.532 8.629 -0.097 RESID 270 (N): N 119.125 119.125 123.664 -4.539 RESID 270 (N): HA 4.546 4.546 4.731 -0.185 RESID 270 (N): C 172.133 172.133 176.433 -4.300 RESID 270 (N): CA 53.639 53.639 54.404 -0.765 RESID 270 (N): CB 39.845 39.845 38.757 1.088 RESID 270 (N): H 6.631 6.631 9.346 -2.715 RESID 271 (I): N 122.532 122.532 114.645 7.887 RESID 271 (I): HA 4.417 4.417 3.797 0.620 RESID 271 (I): CA 63.348 63.348 63.895 -0.547 RESID 271 (I): CB 38.198 38.198 35.851 2.347 RESID 271 (I): H 8.565 8.565 8.588 -0.023 RESID 272 (N): HA 4.527 4.527 4.580 -0.053 RESID 272 (N): C 176.259 176.259 176.554 -0.295 RESID 272 (N): CA 53.225 53.225 55.549 -2.324 RESID 272 (N): CB 37.565 37.565 38.902 -1.337 RESID 273 (G): N 107.043 107.043 106.053 0.990 RESID 273 (G): C 173.216 173.216 172.560 0.656 RESID 273 (G): CA 45.299 45.299 44.926 0.373 RESID 273 (G): H 8.086 8.086 8.199 -0.113 RESID 274 (Q): N 120.624 120.624 120.755 -0.131 RESID 274 (Q): HA 4.551 4.551 4.414 0.137 RESID 274 (Q): C 175.039 175.039 174.947 0.092 RESID 274 (Q): CA 54.556 54.556 54.471 0.085 RESID 274 (Q): CB 33.698 33.698 29.616 4.082 RESID 274 (Q): H 8.045 8.045 8.037 0.009 RESID 275 (W): N 125.596 125.596 124.267 1.329 RESID 275 (W): HA 4.588 4.588 4.811 -0.223 RESID 275 (W): C 172.832 172.832 175.296 -2.464 RESID 275 (W): CA 55.296 55.296 54.086 1.210 RESID 275 (W): CB 31.393 31.393 31.885 -0.492 RESID 275 (W): H 8.484 8.484 8.441 0.043 RESID 276 (E): N 119.012 119.012 120.980 -1.968 RESID 276 (E): HA 5.190 5.190 5.059 0.131 RESID 276 (E): C 176.553 176.553 175.646 0.907 RESID 276 (E): CA 54.288 54.288 55.075 -0.787 RESID 276 (E): CB 32.851 32.851 31.310 1.541 RESID 276 (E): H 8.643 8.643 9.052 -0.409 RESID 277 (G): N 111.364 111.364 113.106 -1.742 RESID 277 (G): C 170.707 170.707 172.862 -2.155 RESID 277 (G): CA 46.723 46.723 43.899 2.824 RESID 277 (G): H 9.072 9.072 8.387 0.685 RESID 278 (E): N 117.733 117.733 123.559 -5.826 RESID 278 (E): HA 5.748 5.748 4.966 0.782 RESID 278 (E): C 176.051 176.051 175.404 0.647 RESID 278 (E): CA 53.620 53.620 54.893 -1.273 RESID 278 (E): CB 33.742 33.742 30.580 3.162 RESID 278 (E): H 8.810 8.810 8.425 0.385 RESID 279 (V): N 123.834 123.834 125.958 -2.124 RESID 279 (V): HA 4.404 4.404 4.354 0.050 RESID 279 (V): C 175.289 175.289 175.806 -0.517 RESID 279 (V): CA 61.166 61.166 59.912 1.254 RESID 279 (V): CB 34.123 34.123 32.788 1.335 RESID 279 (V): H 8.887 8.887 8.849 0.038 RESID 280 (N): N 126.025 126.025 127.140 -1.115 RESID 280 (N): HA 4.435 4.435 4.431 0.004 RESID 280 (N): C 175.205 175.205 175.491 -0.286 RESID 280 (N): CA 45.615 45.615 54.202 -8.587 RESID 280 (N): CB 37.386 37.386 37.612 -0.226 RESID 280 (N): H 9.322 9.322 9.383 -0.061 RESID 281 (G): N 104.588 104.588 103.673 0.915 RESID 281 (G): C 173.944 173.944 173.394 0.550 RESID 281 (G): CA 45.224 45.224 44.825 0.399 RESID 281 (G): H 8.768 8.768 8.095 0.673 RESID 282 (R): N 122.567 122.567 123.596 -1.029 RESID 282 (R): HA 4.559 4.559 4.647 -0.088 RESID 282 (R): C 174.350 174.350 174.436 -0.086 RESID 282 (R): CA 54.933 54.933 54.849 0.084 RESID 282 (R): CB 31.765 31.765 32.411 -0.646 RESID 282 (R): H 8.149 8.149 7.917 0.232 RESID 283 (K): N 121.565 121.565 125.581 -4.016 RESID 283 (K): HA 5.584 5.584 5.454 0.130 RESID 283 (K): CA 54.143 54.143 55.308 -1.165 RESID 283 (K): CB 36.040 36.040 34.103 1.937 RESID 283 (K): H 8.424 8.424 8.694 -0.270 RESID 284 (G): C 173.006 173.006 172.223 0.783 RESID 284 (G): CA 45.886 45.886 44.888 0.998 RESID 285 (L): N 119.673 119.673 122.645 -2.972 RESID 285 (L): HA 5.718 5.718 5.633 0.085 RESID 285 (L): C 178.657 178.657 176.272 2.385 RESID 285 (L): CA 53.656 53.656 54.105 -0.449 RESID 285 (L): CB 44.813 44.813 42.498 2.315 RESID 285 (L): H 8.734 8.734 8.321 0.413 RESID 286 (F): N 118.785 118.785 121.702 -2.917 RESID 286 (F): HA 4.521 4.521 5.061 -0.540 RESID 286 (F): CA 57.592 57.592 53.775 3.817 RESID 286 (F): CB 40.669 40.669 39.771 0.898 RESID 286 (F): H 9.120 9.120 8.807 0.313 RESID 287 (P): HA 4.385 4.385 4.603 -0.218 RESID 287 (P): CA 62.814 62.814 62.050 0.764 RESID 287 (P): CB 32.133 32.133 31.730 0.403 RESID 288 (F): C 174.837 174.837 176.633 -1.796 RESID 288 (F): CA 59.020 59.020 60.672 -1.652 RESID 288 (F): CB 34.987 34.987 37.163 -2.176 RESID 289 (T): N 107.865 107.865 110.967 -3.102 RESID 289 (T): HA 3.589 3.589 3.922 -0.333 RESID 289 (T): C 176.125 176.125 174.881 1.244 RESID 289 (T): CA 62.243 62.243 63.837 -1.594 RESID 289 (T): CB 69.365 69.365 67.573 1.792 RESID 289 (T): H 6.453 6.453 7.527 -1.074 RESID 290 (H): N 119.462 119.462 118.763 0.699 RESID 290 (H): HA 4.196 4.196 4.780 -0.584 RESID 290 (H): C 175.165 175.165 173.999 1.166 RESID 290 (H): CA 57.635 57.635 57.290 0.345 RESID 290 (H): CB 29.840 29.840 32.075 -2.235 RESID 290 (H): H 7.835 7.835 7.995 -0.160 RESID 291 (V): N 110.050 110.050 113.376 -3.326 RESID 291 (V): HA 5.445 5.445 5.273 0.172 RESID 291 (V): C 173.386 173.386 174.885 -1.499 RESID 291 (V): CA 57.794 57.794 58.748 -0.954 RESID 291 (V): CB 35.784 35.784 35.411 0.373 RESID 291 (V): H 7.562 7.562 7.640 -0.078 RESID 292 (K): N 119.445 119.445 118.609 0.836 RESID 292 (K): HA 4.857 4.857 4.839 0.018 RESID 292 (K): C 176.512 176.512 175.727 0.785 RESID 292 (K): CA 54.647 54.647 54.689 -0.042 RESID 292 (K): CB 35.665 35.665 35.291 0.374 RESID 292 (K): H 8.753 8.753 8.475 0.278 RESID 293 (I): N 128.707 128.707 124.415 4.292 RESID 293 (I): HA 4.509 4.509 4.287 0.222 RESID 293 (I): C 175.666 175.666 176.573 -0.907 RESID 293 (I): CA 62.563 62.563 60.749 1.814 RESID 293 (I): CB 38.076 38.076 36.902 1.174 RESID 293 (I): H 9.107 9.107 8.888 0.219 RESID 294 (F): N 126.638 126.638 124.952 1.686 RESID 294 (F): HA 4.898 4.898 4.919 -0.021 RESID 294 (F): C 175.838 175.838 173.118 2.720 RESID 294 (F): CA 56.335 56.335 56.367 -0.032 RESID 294 (F): CB 41.196 41.196 41.545 -0.349 RESID 294 (F): H 8.716 8.716 8.020 0.696 RESID 295 (D): N 122.961 122.961 121.765 1.196 RESID 295 (D): HA 5.003 5.003 4.963 0.040 RESID 295 (D): CA 50.602 50.602 50.652 -0.050 RESID 295 (D): CB 40.754 40.754 42.473 -1.719 RESID 295 (D): H 8.418 8.418 8.520 -0.102 RESID 296 (P): HA 4.524 4.524 4.459 0.065 RESID 296 (P): C 176.807 176.807 176.379 0.428 RESID 296 (P): CA 62.987 62.987 64.093 -1.106 RESID 296 (P): CB 32.033 32.033 32.200 -0.167 RESID 297 (Q): N 120.729 120.729 118.616 2.113 RESID 297 (Q): HA 4.274 4.274 4.525 -0.251 RESID 297 (Q): CA 56.427 56.427 54.184 2.243 RESID 297 (Q): CB 28.819 28.819 30.337 -1.518 RESID 297 (Q): H 8.551 8.551 8.110 0.441 RESID 299 (P): C 176.936 176.936 176.397 0.539 RESID 299 (P): CA 63.406 63.406 63.100 0.306 RESID 299 (P): CB 31.421 31.421 32.194 -0.773 RESID 300 (D): N 119.609 119.609 117.403 2.206 RESID 300 (D): C 176.344 176.344 176.199 0.145 RESID 300 (D): CA 54.178 54.178 55.119 -0.941 RESID 300 (D): CB 40.661 40.661 40.930 -0.269 RESID 300 (D): H 8.239 8.239 8.105 0.134 RESID 301 (E): N 120.462 120.462 117.793 2.669 RESID 301 (E): CA 56.188 56.188 56.676 -0.488 RESID 301 (E): CB 29.507 29.507 30.287 -0.780 RESID 301 (E): H 8.084 8.084 8.704 -0.620 N HA C CA CB H RESID 3 (S): ----- 0.253 0.062 -0.711 1.138 ----- RESID 4 (A): 1.726 0.300 ----- -0.200 0.990 -0.069 RESID 5 (R): -2.671 -0.240 0.758 0.421 0.806 0.434 RESID 6 (F): -5.023 -0.057 -2.164 0.717 -0.079 -0.321 RESID 7 (D): 0.644 0.183 ----- -2.151 0.261 0.207 RESID 8 (S): ----- -0.115 0.432 1.714 -0.628 ----- RESID 9 (S): -0.700 -0.951 1.409 0.626 -0.052 0.739 RESID 10 (D): -2.249 0.341 -2.592 -2.530 -0.660 -0.945 RESID 11 (R): 5.359 -1.206 -0.660 -1.236 15.045 -0.658 RESID 12 (S): -0.738 0.519 0.335 1.602 0.416 -0.591 RESID 13 (A): -0.566 -0.105 0.292 0.084 -0.335 0.343 RESID 14 (W): -5.819 0.094 -0.428 -1.236 1.720 -0.913 RESID 15 (Y): -2.922 0.912 0.460 -3.311 -1.073 0.672 RESID 16 (M): -1.391 0.053 ----- 0.357 7.500 0.371 RESID 17 (G): ----- ----- ----- 0.161 ----- ----- RESID 18 (P): ----- 0.106 0.428 0.341 -2.126 ----- RESID 19 (V): 2.341 -0.131 0.468 0.649 -0.238 -0.098 RESID 20 (S): 12.876 0.338 ----- -1.484 2.795 0.396 RESID 21 (R): 2.086 -0.513 -0.234 0.405 0.344 0.579 RESID 22 (Q): -3.402 -0.050 ----- -0.304 1.206 -0.123 RESID 23 (E): 3.058 -0.010 0.091 0.154 2.686 0.167 RESID 24 (A): -0.166 -0.169 -1.302 0.112 -0.220 0.719 RESID 25 (Q): -0.510 -0.194 -0.801 1.388 0.704 0.168 RESID 26 (T): 2.700 -0.311 0.002 1.873 -0.312 0.251 RESID 27 (R): -1.823 -0.198 0.388 0.263 -0.661 0.239 RESID 28 (L): -4.280 -0.265 0.782 1.621 2.964 -0.103 RESID 29 (Q): -0.056 -0.406 1.290 2.281 0.732 0.428 RESID 30 (G): 6.131 ----- 0.159 -0.834 ----- 0.097 RESID 31 (Q): -1.978 0.329 1.752 -4.296 0.293 -0.336 RESID 32 (R): 5.751 -0.470 0.022 1.897 -1.653 1.097 RESID 33 (H): -3.294 -0.342 1.397 -0.456 -1.090 0.103 RESID 34 (G): -2.563 ----- 2.806 0.974 ----- 0.329 RESID 35 (M): 1.332 0.851 -0.766 -1.794 -0.515 0.911 RESID 36 (F): 4.173 0.273 -0.709 0.400 2.516 0.294 RESID 37 (L): -1.778 -0.458 -0.774 0.962 -1.115 0.272 RESID 38 (V): -0.794 0.864 -1.218 -0.255 -0.385 0.613 RESID 39 (R): -2.471 0.983 1.376 -0.417 1.767 1.524 RESID 40 (D): 0.057 -0.157 0.213 -1.087 0.129 0.329 RESID 41 (S): -4.049 0.070 ----- -0.573 -0.506 -0.554 RESID 42 (S): 7.430 -0.190 ----- 0.590 0.341 1.782 RESID 43 (T): ----- -0.185 ----- 1.859 -0.280 ----- RESID 44 (C): ----- 0.195 ----- -4.434 10.963 ----- RESID 45 (P): ----- -0.168 0.770 -0.590 -0.386 ----- RESID 46 (G): 10.378 ----- 1.209 0.509 ----- 0.496 RESID 47 (D): 1.155 0.021 1.823 0.047 -2.478 0.538 RESID 48 (Y): 0.832 0.145 -1.754 0.735 0.607 -0.317 RESID 49 (V): -0.845 0.280 -0.426 -0.598 2.061 0.964 RESID 50 (L): -1.299 0.064 -0.664 -0.991 2.140 0.638 RESID 51 (S): 2.585 0.685 -0.700 1.361 1.188 0.135 RESID 52 (V): -3.753 0.445 0.081 -1.057 1.099 0.196 RESID 53 (S): 0.007 -0.324 0.855 0.236 -0.454 -0.317 RESID 54 (E): 5.198 -0.318 -0.190 2.380 -0.518 0.198 RESID 55 (N): 6.776 0.218 0.274 -1.290 -0.593 0.576 RESID 56 (S): 2.706 -0.332 -0.106 0.928 -2.773 1.807 RESID 57 (R): 0.325 0.390 1.003 -0.047 0.230 0.036 RESID 58 (V): 1.469 -0.199 -0.035 1.169 1.709 -0.214 RESID 59 (S): 0.824 0.195 -0.671 -1.204 2.750 0.747 RESID 60 (H): -5.231 0.256 0.321 -0.604 3.106 -0.445 RESID 61 (Y): -0.992 -0.082 ----- 0.414 2.531 0.186 RESID 62 (I): ----- -0.114 -0.720 0.309 -0.585 ----- RESID 63 (I): 0.251 0.149 1.192 -0.352 1.133 0.326 RESID 64 (N): -3.966 -0.788 0.518 1.506 0.259 0.485 RESID 65 (S): 1.263 -0.152 -0.278 -0.221 -0.332 0.748 RESID 66 (L): -1.851 0.015 ----- -0.025 0.286 -0.558 RESID 68 (N): ----- -0.242 -0.322 0.715 -0.625 ----- RESID 69 (R): -2.589 0.105 ----- 0.106 -0.232 -0.000 RESID 70 (R): -0.021 -0.404 0.334 2.023 -1.944 -0.800 RESID 71 (F): -2.314 0.204 -0.793 0.992 2.608 0.576 RESID 72 (K): -3.644 0.451 -1.392 -0.139 2.493 -0.160 RESID 73 (I): -4.820 0.125 -0.473 -1.272 1.809 0.139 RESID 74 (G): -0.563 ----- 0.325 1.451 ----- -0.009 RESID 75 (D): 10.009 0.419 0.336 -2.199 0.377 -0.138 RESID 76 (Q): -0.435 ----- -0.902 -0.523 2.001 0.759 RESID 77 (E): -3.170 ----- 0.283 -1.290 2.952 -0.410 RESID 78 (F): -6.413 -0.013 -0.399 0.695 3.869 1.149 RESID 79 (D): 0.037 -0.088 -1.143 -0.785 0.590 0.553 RESID 80 (H): -4.294 -0.166 -1.468 -0.346 0.357 -0.147 RESID 81 (L): -0.734 -0.430 ----- -0.900 -0.568 -0.336 RESID 82 (P): ----- -0.506 -1.970 1.964 -0.031 ----- RESID 83 (A): 4.267 -0.203 1.468 1.033 -0.133 0.845 RESID 84 (L): 7.368 -1.333 -0.223 1.656 1.159 -0.261 RESID 85 (L): -1.505 -0.400 0.032 -0.190 -0.046 0.095 RESID 86 (E): -2.840 -0.424 1.968 0.521 0.144 0.825 RESID 87 (F): 1.817 -0.144 2.804 2.037 0.746 0.456 RESID 88 (Y): -1.959 0.785 -2.177 2.138 -0.354 -0.606 RESID 89 (K): -2.925 0.549 0.906 0.807 2.620 0.098 RESID 90 (I): -1.464 0.242 -2.052 -2.317 1.970 -0.609 RESID 91 (H): 3.130 -0.067 -3.005 -2.309 -1.901 0.144 RESID 92 (Y): 5.095 -0.121 0.420 -1.318 3.388 0.213 RESID 93 (L): 7.863 0.271 -1.047 -0.788 -1.452 -0.915 RESID 94 (D): 6.376 0.158 0.155 1.018 -1.180 0.206 RESID 95 (T): -7.054 -0.071 0.948 -2.661 1.446 0.888 RESID 96 (T): 0.082 0.361 -1.505 -2.292 1.430 0.008 RESID 97 (T): 1.452 1.374 1.646 -2.336 1.872 -0.644 RESID 98 (L): -5.220 0.067 1.117 4.186 0.149 0.266 RESID 99 (I): 0.167 0.217 -0.730 0.705 1.440 0.697 RESID 100 (E): -2.830 ----- ----- 0.024 0.809 -0.294 RESID 101 (P): ----- 0.996 -0.014 -8.697 -0.327 ----- RESID 102 (A): 0.686 0.212 ----- -0.489 -0.453 0.175 RESID 103 (P): ----- -0.044 ----- -0.677 0.078 ----- RESID 104 (R): ----- -0.248 ----- -1.313 ----- ----- RESID 106 (P): ----- ----- -1.219 -5.963 0.317 ----- RESID 107 (S): 0.993 ----- ----- 6.269 -0.863 0.201 RESID 109 (P): ----- ----- 0.232 -0.634 -0.012 ----- RESID 110 (M): -1.342 ----- 0.500 -0.893 -0.580 -0.172 RESID 111 (G): 2.082 ----- 4.708 0.484 ----- 0.794 RESID 112 (S): 1.060 ----- ----- -1.551 -1.304 -0.048 RESID 113 (V): ----- ----- 0.012 ----- ----- ----- RESID 114 (S): -1.848 ----- -0.993 -0.478 0.123 -0.250 RESID 115 (A): 1.528 ----- ----- 1.056 -1.249 0.499 RESID 119 (P): ----- ----- 0.671 ----- ----- ----- RESID 120 (T): -6.125 ----- 0.029 -2.009 0.176 0.172 RESID 121 (A): -4.733 ----- ----- 0.913 -0.134 -0.180 RESID 122 (E): ----- ----- 0.740 ----- ----- ----- RESID 123 (D): -1.981 ----- 0.156 0.727 -2.250 -0.348 RESID 124 (N): 0.349 ----- -0.212 -1.259 -0.019 -0.414 RESID 125 (L): -0.586 ----- -0.454 -1.057 0.675 -0.759 RESID 126 (E): 2.885 ----- -0.223 -1.688 -0.423 0.345 RESID 127 (Y): 3.189 ----- 1.331 -1.367 -0.050 0.087 RESID 128 (V): -9.134 ----- -1.373 -2.748 -2.295 -0.030 RESID 129 (R): -0.100 ----- 1.264 -1.916 -0.666 -0.462 RESID 130 (T): 2.285 ----- ----- -0.948 -0.927 0.364 RESID 131 (L): -0.709 ----- -2.703 -0.679 0.317 0.309 RESID 132 (Y): -5.446 ----- -1.866 -5.276 3.158 -0.438 RESID 133 (D): -1.782 ----- 1.226 -1.329 1.028 0.033 RESID 134 (F): -3.333 ----- ----- -2.780 -1.275 0.948 RESID 136 (G): ----- ----- -3.159 ----- ----- ----- RESID 137 (N): 2.228 ----- 1.081 -8.976 ----- 1.238 RESID 138 (D): 0.284 ----- 2.324 -0.614 ----- 0.230 RESID 139 (A): 4.158 ----- 0.469 0.916 -1.588 0.062 RESID 140 (E): -2.267 ----- 2.119 -0.357 -2.839 -0.050 RESID 141 (D): 1.563 ----- 1.678 1.791 -1.633 -0.194 RESID 142 (L): 0.258 ----- ----- -0.956 -1.308 1.556 RESID 143 (P): ----- ----- 2.019 ----- ----- ----- RESID 144 (F): -5.675 ----- 0.943 0.258 -0.162 0.774 RESID 145 (K): 2.108 ----- -1.294 -0.995 -1.478 0.620 RESID 146 (K): 3.766 ----- ----- 0.592 -0.458 0.550 RESID 147 (G): ----- ----- 0.656 ----- ----- ----- RESID 148 (E): 0.881 ----- -0.063 1.857 -0.724 0.176 RESID 149 (I): -3.380 ----- 1.033 -1.656 -1.933 -0.265 RESID 150 (L): 0.591 ----- ----- -0.627 -1.330 -0.165 RESID 151 (V): ----- ----- 0.024 ----- ----- ----- RESID 152 (I): -3.031 ----- ----- -1.115 -0.754 -0.173 RESID 153 (I): -2.264 ----- 0.635 ----- ----- ----- RESID 154 (E): -1.107 ----- -0.743 0.181 0.388 -0.366 RESID 155 (K): -3.860 ----- ----- 0.585 0.264 0.100 RESID 157 (E): ----- ----- -1.053 -0.562 0.292 ----- RESID 158 (E): -0.372 ----- 1.601 0.580 -0.319 -0.113 RESID 159 (Q): -7.782 ----- 0.886 -2.165 -1.066 0.006 RESID 160 (W): 0.643 ----- -1.095 -0.188 -0.599 -0.948 RESID 161 (W): -1.047 ----- -0.908 -2.508 0.659 -0.840 RESID 162 (S): -4.426 ----- 0.747 -1.852 0.838 -0.011 RESID 163 (A): 2.099 ----- ----- 0.299 2.503 0.493 RESID 164 (R): -1.728 ----- 0.270 -0.459 1.948 0.621 RESID 165 (N): 1.636 ----- 2.885 -2.097 -0.180 -0.063 RESID 166 (K): 0.392 ----- -0.483 0.647 -1.315 0.634 RESID 167 (D): 1.938 ----- -0.675 -0.709 -0.592 -0.554 RESID 168 (G): 1.353 ----- 0.044 0.041 ----- 0.342 RESID 169 (R): 3.056 ----- ----- 0.868 -2.508 -0.830 RESID 170 (V): ----- ----- 2.253 ----- ----- ----- RESID 171 (G): 0.240 ----- -1.522 0.464 ----- 0.262 RESID 172 (M): -3.527 ----- 1.636 -1.208 -1.762 0.560 RESID 173 (I): -6.949 ----- ----- -1.407 0.243 0.304 RESID 174 (P): ----- ----- -0.505 4.985 -1.511 ----- RESID 175 (V): 3.585 ----- ----- -7.096 ----- -1.030 RESID 176 (P): ----- ----- -0.602 ----- ----- ----- RESID 177 (Y): 0.826 ----- -0.543 -0.355 -1.290 0.207 RESID 178 (V): -2.672 ----- -1.729 -0.353 -0.657 0.385 RESID 179 (E): 0.841 ----- 0.350 -1.315 0.038 -0.132 RESID 180 (K): 4.009 ----- 0.005 1.849 -1.544 0.171 RESID 181 (L): 1.393 ----- -0.021 0.370 -1.899 -0.085 RESID 182 (V): 5.193 ----- 0.725 -2.193 2.207 -0.141 RESID 183 (R): 6.132 ----- ----- 1.005 0.031 0.276 RESID 184 (S): ----- ----- -2.596 ----- ----- ----- RESID 185 (S): -4.599 ----- ----- -3.421 8.522 -0.427 RESID 190 (H): ----- ----- 1.019 -1.220 4.436 ----- RESID 191 (G): -0.411 ----- -1.801 0.469 ----- 0.379 RESID 192 (N): -1.978 -0.587 1.173 5.233 ----- -0.251 RESID 193 (R): 0.151 ----- ----- ----- ----- 0.730 RESID 197 (S): ----- -0.027 0.720 0.393 -1.668 ----- RESID 198 (Y): -0.053 0.272 0.960 -0.848 0.584 -0.245 RESID 199 (G): -2.265 ----- 0.104 -0.535 ----- -0.297 RESID 200 (I): -2.762 ----- ----- -0.155 -1.431 -0.192 RESID 201 (P): ----- ----- 0.233 -9.474 -2.988 ----- RESID 202 (E): 3.115 ----- ----- 6.413 2.247 -0.160 RESID 203 (P): ----- ----- ----- 0.196 -1.147 ----- RESID 204 (A): -3.573 0.035 ----- -0.441 -0.522 -0.210 RESID 205 (H): -0.952 ----- -0.780 ----- ----- -0.073 RESID 206 (A): -2.604 -0.246 ----- -11.483 0.356 -0.330 RESID 207 (Y): -5.354 -0.054 ----- -5.243 1.957 -0.447 RESID 208 (A): ----- -0.305 1.190 0.604 -1.247 ----- RESID 209 (Q): -1.971 ----- ----- 7.778 2.966 -0.372 RESID 210 (P): ----- -0.132 ----- -0.042 ----- ----- RESID 211 (Q): ----- -0.218 ----- 0.575 -1.042 ----- RESID 212 (T): ----- ----- 2.470 ----- 0.909 ----- RESID 213 (T): -5.062 ----- ----- -0.848 0.245 0.762 RESID 214 (T): 1.933 ----- ----- -0.302 -0.096 -0.139 RESID 215 (P): ----- -0.199 -0.642 0.738 -0.338 ----- RESID 216 (L): 1.506 ----- ----- -2.592 1.699 -0.469 RESID 217 (P): ----- -0.034 -0.066 0.003 0.132 ----- RESID 218 (A): 2.151 0.215 0.957 0.257 0.427 0.462 RESID 219 (V): -0.144 -0.168 ----- 0.315 0.207 0.022 RESID 220 (S): 1.517 -0.080 ----- -1.497 0.089 -0.407 RESID 221 (G): -0.037 ----- 0.390 0.252 ----- -0.005 RESID 222 (S): -0.829 -0.009 ----- 0.166 -1.503 0.663 RESID 223 (P): ----- -0.077 ----- 0.706 -0.325 ----- RESID 224 (G): 0.422 ----- 0.433 0.101 ----- 0.385 RESID 225 (A): 0.883 ----- 1.138 -0.485 0.011 -0.441 RESID 226 (A): -2.663 -0.273 1.851 0.862 -1.008 0.161 RESID 227 (I): -1.070 -0.137 -0.591 0.014 0.476 -0.184 RESID 228 (T): -8.175 -0.245 ----- -4.158 1.392 -0.783 RESID 229 (P): ----- 0.301 ----- -0.195 1.693 ----- RESID 230 (L): -1.048 ----- ----- 0.023 -0.263 0.258 RESID 231 (P): ----- -0.105 0.605 0.897 0.881 ----- RESID 232 (S): -0.849 0.256 ----- -0.852 1.741 -0.089 RESID 233 (T): -0.440 -0.242 3.102 1.535 -1.326 0.085 RESID 234 (Q): -1.043 0.288 0.873 0.071 -0.178 -0.393 RESID 235 (N): -1.675 -0.039 -0.522 -0.175 -1.199 -0.240 RESID 236 (G): -1.805 ----- ----- -0.035 ----- -0.303 RESID 237 (P): ----- -0.027 0.301 1.055 -5.002 ----- RESID 238 (V): -3.028 0.205 -0.979 -0.678 5.560 -0.704 RESID 239 (F): -3.994 0.744 -0.296 0.244 2.533 0.315 RESID 240 (A): -6.289 -0.010 -1.252 -0.375 1.496 0.741 RESID 241 (K): -4.792 0.070 0.703 -1.630 -0.214 0.450 RESID 242 (A): -3.481 0.063 0.660 0.640 0.007 0.628 RESID 243 (I): -0.771 0.081 -1.385 -1.511 0.120 0.264 RESID 244 (Q): 1.455 -0.306 -1.657 0.373 -1.622 -0.541 RESID 245 (K): -0.271 -0.505 -1.273 -1.172 -0.238 -0.258 RESID 246 (R): 4.024 -0.526 ----- 1.035 1.360 0.592 RESID 249 (C): ----- -0.233 ----- -0.767 2.711 ----- RESID 250 (A): ----- 0.030 ----- -0.189 1.006 ----- RESID 251 (Y): -8.098 -0.090 -1.097 -1.665 -1.796 -0.499 RESID 252 (D): 4.230 0.594 ----- -3.136 0.495 -0.289 RESID 253 (K): 3.768 -0.253 1.337 1.483 ----- 0.091 RESID 254 (T): -3.325 0.499 0.462 -2.090 0.846 -0.309 RESID 255 (A): 1.325 -0.200 -0.079 0.709 0.184 -0.804 RESID 256 (L): -0.300 -0.097 0.303 -0.658 0.860 0.421 RESID 257 (A): 0.071 -0.509 -0.043 0.021 0.474 0.042 RESID 258 (L): -6.195 0.332 ----- -0.907 2.440 -0.063 RESID 259 (E): -0.212 -0.024 0.387 -1.305 ----- 0.246 RESID 260 (V): -1.440 -1.085 0.734 1.055 -0.760 0.301 RESID 261 (G): 0.078 ----- 2.246 -0.578 ----- -0.493 RESID 262 (D): 0.666 -0.547 0.725 1.651 -0.919 0.331 RESID 263 (I): 0.613 -0.002 -1.120 0.063 -1.664 -0.068 RESID 264 (V): 0.992 0.137 0.500 -2.244 2.366 0.289 RESID 265 (K): -1.344 0.232 0.496 -0.676 1.584 0.053 RESID 266 (V): 2.897 -0.081 1.018 2.354 -3.255 0.889 RESID 267 (T): -2.396 -0.309 1.077 0.158 -1.435 0.822 RESID 268 (R): -2.588 -0.424 ----- 1.593 2.241 0.094 RESID 269 (M): 2.026 ----- -1.198 ----- ----- -0.097 RESID 270 (N): -4.539 -0.185 -4.300 -0.765 1.088 -2.715 RESID 271 (I): 7.887 0.620 ----- -0.547 2.347 -0.023 RESID 272 (N): ----- -0.053 -0.295 -2.324 -1.337 ----- RESID 273 (G): 0.990 ----- 0.656 0.373 ----- -0.113 RESID 274 (Q): -0.131 0.137 0.092 0.085 4.082 0.009 RESID 275 (W): 1.329 -0.223 -2.464 1.210 -0.492 0.043 RESID 276 (E): -1.968 0.131 0.907 -0.787 1.541 -0.409 RESID 277 (G): -1.742 ----- -2.155 2.824 ----- 0.685 RESID 278 (E): -5.826 0.782 0.647 -1.273 3.162 0.385 RESID 279 (V): -2.124 0.050 -0.517 1.254 1.335 0.038 RESID 280 (N): -1.115 0.004 -0.286 -8.587 -0.226 -0.061 RESID 281 (G): 0.915 ----- 0.550 0.399 ----- 0.673 RESID 282 (R): -1.029 -0.088 -0.086 0.084 -0.646 0.232 RESID 283 (K): -4.016 0.130 ----- -1.165 1.937 -0.270 RESID 284 (G): ----- ----- 0.783 0.998 ----- ----- RESID 285 (L): -2.972 0.085 2.385 -0.449 2.315 0.413 RESID 286 (F): -2.917 -0.540 ----- 3.817 0.898 0.313 RESID 287 (P): ----- -0.218 ----- 0.764 0.403 ----- RESID 288 (F): ----- ----- -1.796 -1.652 -2.176 ----- RESID 289 (T): -3.102 -0.333 1.244 -1.594 1.792 -1.074 RESID 290 (H): 0.699 -0.584 1.166 0.345 -2.235 -0.160 RESID 291 (V): -3.326 0.172 -1.499 -0.954 0.373 -0.078 RESID 292 (K): 0.836 0.018 0.785 -0.042 0.374 0.278 RESID 293 (I): 4.292 0.222 -0.907 1.814 1.174 0.219 RESID 294 (F): 1.686 -0.021 2.720 -0.032 -0.349 0.696 RESID 295 (D): 1.196 0.040 ----- -0.050 -1.719 -0.102 RESID 296 (P): ----- 0.065 0.428 -1.106 -0.167 ----- RESID 297 (Q): 2.113 -0.251 ----- 2.243 -1.518 0.441 RESID 299 (P): ----- ----- 0.539 0.306 -0.773 ----- RESID 300 (D): 2.206 ----- 0.145 -0.941 -0.269 0.134 RESID 301 (E): 2.669 ----- ----- -0.488 -0.780 -0.620 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 232 Average Difference: 0.353 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 198 Average Difference: 0.005 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 211 Average Difference: -0.096 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 2.156 ppm Count: 267 Average Difference: 0.333 +/- 2.135 ppm DATA CS_STAT_INFO CB RMS: 2.069 ppm Count: 242 Average Difference: -0.359 +/- 2.042 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 231 Average Difference: -0.088 +/- 0.535 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.803 -0.282 RESID 2 (S): CA 58.326 58.326 58.031 0.296 RESID 2 (S): CB 64.062 64.062 64.978 -0.916 RESID 3 (S): HA 4.465 4.465 4.177 0.288 RESID 3 (S): C 173.887 173.887 174.903 -1.016 RESID 3 (S): CA 58.374 58.374 59.663 -1.289 RESID 3 (S): CB 63.920 63.920 63.325 0.595 RESID 4 (A): N 124.755 124.755 125.631 -0.876 RESID 4 (A): HA 4.547 4.547 4.429 0.118 RESID 4 (A): CA 52.737 52.737 52.505 0.232 RESID 4 (A): CB 19.636 19.636 18.299 1.337 RESID 4 (A): H 8.244 8.244 8.112 0.132 RESID 5 (R): N 120.383 120.383 123.694 -3.311 RESID 5 (R): HA 4.524 4.524 4.675 -0.151 RESID 5 (R): C 175.611 175.611 174.498 1.113 RESID 5 (R): CA 56.082 56.082 55.362 0.720 RESID 5 (R): CB 30.695 30.695 31.139 -0.444 RESID 5 (R): H 8.727 8.727 8.229 0.498 RESID 6 (F): N 115.159 115.159 120.481 -5.322 RESID 6 (F): HA 4.786 4.786 4.804 -0.018 RESID 6 (F): C 172.076 172.076 173.810 -1.734 RESID 6 (F): CA 56.640 56.640 55.545 1.095 RESID 6 (F): CB 40.378 40.378 40.977 -0.599 RESID 6 (F): H 7.536 7.536 7.687 -0.151 RESID 7 (D): N 121.846 121.846 122.264 -0.418 RESID 7 (D): HA 4.846 4.846 4.775 0.071 RESID 7 (D): CA 52.327 52.327 53.706 -1.379 RESID 7 (D): CB 41.298 41.298 41.928 -0.630 RESID 7 (D): H 9.062 9.062 8.735 0.327 RESID 8 (S): HA 3.950 3.950 4.396 -0.446 RESID 8 (S): C 174.705 174.705 175.354 -0.649 RESID 8 (S): CA 61.937 61.937 60.276 1.661 RESID 8 (S): CB 62.260 62.260 63.318 -1.058 RESID 9 (S): N 114.373 114.373 114.843 -0.470 RESID 9 (S): HA 4.529 4.529 4.674 -0.145 RESID 9 (S): C 175.089 175.089 173.471 1.618 RESID 9 (S): CA 59.851 59.851 58.292 1.559 RESID 9 (S): CB 64.246 64.246 63.852 0.394 RESID 9 (S): H 8.722 8.722 9.029 -0.307 RESID 10 (D): N 121.818 121.818 123.760 -1.942 RESID 10 (D): HA 4.730 4.730 4.604 0.126 RESID 10 (D): C 174.455 174.455 177.079 -2.624 RESID 10 (D): CA 52.432 52.432 54.016 -1.584 RESID 10 (D): CB 39.607 39.607 40.929 -1.322 RESID 10 (D): H 7.600 7.600 7.897 -0.297 RESID 11 (R): N 125.238 125.238 125.642 -0.404 RESID 11 (R): HA 1.936 1.936 2.860 -0.924 RESID 11 (R): C 176.916 176.916 177.614 -0.698 RESID 11 (R): CA 57.451 57.451 57.644 -0.193 RESID 11 (R): CB 43.014 43.014 29.120 13.894 RESID 11 (R): H 7.739 7.739 8.030 -0.291 RESID 12 (S): N 112.065 112.065 111.842 0.223 RESID 12 (S): HA 4.695 4.695 4.160 0.535 RESID 12 (S): C 175.092 175.092 174.590 0.502 RESID 12 (S): CA 60.785 60.785 59.478 1.307 RESID 12 (S): CB 62.889 62.889 62.530 0.359 RESID 12 (S): H 7.888 7.888 8.142 -0.254 RESID 13 (A): N 122.249 122.249 122.014 0.235 RESID 13 (A): HA 4.216 4.216 4.471 -0.255 RESID 13 (A): C 178.069 178.069 177.414 0.655 RESID 13 (A): CA 53.562 53.562 53.526 0.036 RESID 13 (A): CB 19.339 19.339 19.730 -0.391 RESID 13 (A): H 7.418 7.418 7.686 -0.268 RESID 14 (W): N 107.433 107.433 111.782 -4.349 RESID 14 (W): HA 4.785 4.785 4.638 0.147 RESID 14 (W): C 175.286 175.286 175.703 -0.417 RESID 14 (W): CA 55.212 55.212 55.122 0.090 RESID 14 (W): CB 32.776 32.776 30.905 1.871 RESID 14 (W): H 6.273 6.273 6.723 -0.450 RESID 15 (Y): N 122.315 122.315 124.445 -2.130 RESID 15 (Y): HA 5.436 5.436 5.038 0.398 RESID 15 (Y): C 175.325 175.325 175.264 0.061 RESID 15 (Y): CA 56.609 56.609 57.831 -1.222 RESID 15 (Y): CB 36.940 36.940 38.941 -2.001 RESID 15 (Y): H 8.221 8.221 7.889 0.332 RESID 16 (M): N 126.031 126.031 126.331 -0.300 RESID 16 (M): HA 4.462 4.462 4.485 -0.023 RESID 16 (M): CA 53.046 53.046 53.333 -0.287 RESID 16 (M): CB 41.114 41.114 32.076 9.038 RESID 16 (M): H 8.989 8.989 8.885 0.104 RESID 17 (G): CA 45.803 45.803 45.526 0.277 RESID 18 (P): HA 4.675 4.675 4.443 0.232 RESID 18 (P): C 175.943 175.943 175.484 0.459 RESID 18 (P): CA 63.647 63.647 63.367 0.280 RESID 18 (P): CB 29.276 29.276 30.439 -1.163 RESID 19 (V): N 126.159 126.159 123.118 3.041 RESID 19 (V): HA 4.011 4.011 4.316 -0.305 RESID 19 (V): C 175.812 175.812 174.904 0.908 RESID 19 (V): CA 62.355 62.355 60.434 1.921 RESID 19 (V): CB 33.468 33.468 35.742 -2.274 RESID 19 (V): H 7.851 7.851 7.937 -0.086 RESID 20 (S): N 123.950 123.950 117.715 6.235 RESID 20 (S): HA 4.453 4.453 4.956 -0.503 RESID 20 (S): CA 57.631 57.631 56.712 0.919 RESID 20 (S): CB 65.951 65.951 66.265 -0.314 RESID 20 (S): H 8.800 8.800 8.307 0.493 RESID 21 (R): N 123.461 123.461 122.608 0.853 RESID 21 (R): HA 3.489 3.489 4.018 -0.529 RESID 21 (R): C 178.164 178.164 178.177 -0.013 RESID 21 (R): CA 60.025 60.025 60.497 -0.472 RESID 21 (R): CB 30.334 30.334 30.095 0.239 RESID 21 (R): H 9.307 9.307 8.877 0.430 RESID 22 (Q): N 116.591 116.591 118.140 -1.549 RESID 22 (Q): HA 4.008 4.008 4.105 -0.097 RESID 22 (Q): CA 59.095 59.095 59.452 -0.356 RESID 22 (Q): CB 29.249 29.249 27.783 1.466 RESID 22 (Q): H 8.394 8.394 8.725 -0.331 RESID 23 (E): N 122.191 122.191 119.678 2.513 RESID 23 (E): HA 4.037 4.037 4.010 0.027 RESID 23 (E): C 178.986 178.986 178.717 0.269 RESID 23 (E): CA 59.081 59.081 58.959 0.122 RESID 23 (E): CB 31.896 31.896 29.142 2.753 RESID 23 (E): H 8.106 8.106 8.540 -0.434 RESID 24 (A): N 121.964 121.964 121.627 0.337 RESID 24 (A): HA 3.762 3.762 3.916 -0.154 RESID 24 (A): C 178.653 178.653 179.244 -0.591 RESID 24 (A): CA 55.480 55.480 55.373 0.107 RESID 24 (A): CB 18.049 18.049 18.437 -0.388 RESID 24 (A): H 8.732 8.732 8.375 0.357 RESID 25 (Q): N 116.229 116.229 117.358 -1.129 RESID 25 (Q): HA 3.950 3.950 4.067 -0.117 RESID 25 (Q): C 177.442 177.442 178.718 -1.276 RESID 25 (Q): CA 59.651 59.651 58.532 1.119 RESID 25 (Q): CB 29.308 29.308 28.709 0.599 RESID 25 (Q): H 8.391 8.391 7.925 0.466 RESID 26 (T): N 115.105 115.105 115.283 -0.178 RESID 26 (T): HA 3.920 3.920 4.187 -0.267 RESID 26 (T): C 176.835 176.835 176.904 -0.069 RESID 26 (T): CA 66.335 66.335 64.331 2.004 RESID 26 (T): CB 68.876 68.876 68.779 0.096 RESID 26 (T): H 8.223 8.223 7.837 0.386 RESID 27 (R): N 119.096 119.096 119.196 -0.100 RESID 27 (R): HA 4.047 4.047 4.305 -0.258 RESID 27 (R): C 177.245 177.245 176.157 1.088 RESID 27 (R): CA 58.528 58.528 57.746 0.782 RESID 27 (R): CB 30.184 30.184 30.639 -0.455 RESID 27 (R): H 8.093 8.093 7.645 0.448 RESID 28 (L): N 114.602 114.602 116.308 -1.706 RESID 28 (L): HA 4.325 4.325 4.567 -0.242 RESID 28 (L): C 177.197 177.197 175.719 1.478 RESID 28 (L): CA 55.143 55.143 53.615 1.528 RESID 28 (L): CB 44.902 44.902 42.966 1.936 RESID 28 (L): H 7.438 7.438 7.213 0.225 RESID 29 (Q): N 121.312 121.312 120.930 0.382 RESID 29 (Q): HA 3.856 3.856 4.218 -0.362 RESID 29 (Q): C 178.048 178.048 176.561 1.487 RESID 29 (Q): CA 57.691 57.691 55.780 1.911 RESID 29 (Q): CB 27.293 27.293 26.845 0.448 RESID 29 (Q): H 8.250 8.250 7.437 0.813 RESID 30 (G): N 116.768 116.768 112.111 4.657 RESID 30 (G): C 174.914 174.914 173.872 1.042 RESID 30 (G): CA 45.491 45.491 46.130 -0.639 RESID 30 (G): H 9.135 9.135 8.772 0.363 RESID 31 (Q): N 117.979 117.979 118.231 -0.252 RESID 31 (Q): HA 4.329 4.329 3.990 0.339 RESID 31 (Q): C 177.174 177.174 175.554 1.620 RESID 31 (Q): CA 53.910 53.910 58.473 -4.563 RESID 31 (Q): CB 29.574 29.574 29.490 0.084 RESID 31 (Q): H 7.695 7.695 8.165 -0.470 RESID 32 (R): N 123.918 123.918 116.675 7.243 RESID 32 (R): HA 3.940 3.940 4.869 -0.929 RESID 32 (R): C 175.810 175.810 175.959 -0.149 RESID 32 (R): CA 56.770 56.770 54.035 2.735 RESID 32 (R): CB 30.074 30.074 32.390 -2.316 RESID 32 (R): H 8.955 8.955 7.886 1.069 RESID 33 (H): N 122.248 122.248 124.008 -1.760 RESID 33 (H): HA 4.627 4.627 4.700 -0.073 RESID 33 (H): C 177.089 177.089 176.501 0.588 RESID 33 (H): CA 55.858 55.858 56.669 -0.811 RESID 33 (H): CB 28.648 28.648 29.554 -0.906 RESID 33 (H): H 8.302 8.302 8.537 -0.235 RESID 34 (G): N 109.518 109.518 112.850 -3.332 RESID 34 (G): C 176.730 176.730 173.676 3.054 RESID 34 (G): CA 45.967 45.967 44.786 1.181 RESID 34 (G): H 9.496 9.496 9.279 0.217 RESID 35 (M): N 125.193 125.193 123.550 1.643 RESID 35 (M): HA 5.750 5.750 5.728 0.022 RESID 35 (M): C 174.388 174.388 174.365 0.023 RESID 35 (M): CA 55.762 55.762 55.524 0.238 RESID 35 (M): CB 32.706 32.706 34.223 -1.517 RESID 35 (M): H 8.359 8.359 7.646 0.714 RESID 36 (F): N 123.311 123.311 121.636 1.675 RESID 36 (F): HA 5.985 5.985 5.621 0.364 RESID 36 (F): C 172.140 172.140 172.775 -0.635 RESID 36 (F): CA 55.755 55.755 54.826 0.929 RESID 36 (F): CB 45.197 45.197 42.514 2.683 RESID 36 (F): H 8.261 8.261 7.802 0.459 RESID 37 (L): N 114.652 114.652 115.260 -0.608 RESID 37 (L): HA 4.489 4.489 5.051 -0.562 RESID 37 (L): C 174.033 174.033 174.775 -0.742 RESID 37 (L): CA 55.382 55.382 54.830 0.553 RESID 37 (L): CB 44.791 44.791 45.489 -0.698 RESID 37 (L): H 9.292 9.292 9.123 0.169 RESID 38 (V): N 121.009 121.009 121.932 -0.923 RESID 38 (V): HA 5.504 5.504 4.745 0.759 RESID 38 (V): C 173.581 173.581 175.271 -1.690 RESID 38 (V): CA 61.316 61.316 61.799 -0.483 RESID 38 (V): CB 33.302 33.302 33.063 0.239 RESID 38 (V): H 8.991 8.991 8.537 0.454 RESID 39 (R): N 124.863 124.863 126.671 -1.808 RESID 39 (R): HA 5.444 5.444 5.077 0.367 RESID 39 (R): C 175.772 175.772 174.692 1.080 RESID 39 (R): CA 52.558 52.558 53.227 -0.669 RESID 39 (R): CB 34.980 34.980 33.265 1.715 RESID 39 (R): H 9.569 9.569 8.462 1.107 RESID 40 (D): N 122.330 122.330 119.924 2.406 RESID 40 (D): HA 4.785 4.785 5.064 -0.279 RESID 40 (D): C 176.332 176.332 175.871 0.461 RESID 40 (D): CA 55.334 55.334 54.773 0.562 RESID 40 (D): CB 40.650 40.650 42.390 -1.740 RESID 40 (D): H 8.413 8.413 8.627 -0.214 RESID 41 (S): N 114.363 114.363 120.515 -6.152 RESID 41 (S): HA 4.506 4.506 4.564 -0.058 RESID 41 (S): CA 57.525 57.525 58.279 -0.754 RESID 41 (S): CB 63.706 63.706 63.725 -0.019 RESID 41 (S): H 7.791 7.791 8.443 -0.652 RESID 42 (S): N 126.932 126.932 123.709 3.223 RESID 42 (S): HA 4.410 4.410 4.438 -0.028 RESID 42 (S): CA 60.362 60.362 59.901 0.461 RESID 42 (S): CB 63.707 63.707 63.059 0.648 RESID 42 (S): H 10.519 10.519 9.035 1.484 RESID 43 (T): HA 4.097 4.097 4.191 -0.094 RESID 43 (T): CA 64.722 64.722 64.129 0.593 RESID 43 (T): CB 69.439 69.439 69.594 -0.155 RESID 44 (C): HA 5.100 5.100 4.966 0.134 RESID 44 (C): CA 51.779 51.779 56.028 -4.249 RESID 44 (C): CB 41.314 41.314 30.217 11.097 RESID 45 (P): HA 4.278 4.278 4.426 -0.148 RESID 45 (P): C 178.127 178.127 176.921 1.206 RESID 45 (P): CA 64.151 64.151 64.558 -0.407 RESID 45 (P): CB 31.596 31.596 31.218 0.379 RESID 46 (G): N 114.947 114.947 113.447 1.500 RESID 46 (G): C 174.701 174.701 173.957 0.744 RESID 46 (G): CA 45.225 45.225 44.740 0.485 RESID 46 (G): H 8.812 8.812 8.688 0.124 RESID 47 (D): N 120.862 120.862 121.000 -0.138 RESID 47 (D): HA 5.235 5.235 4.620 0.615 RESID 47 (D): C 176.480 176.480 174.912 1.568 RESID 47 (D): CA 53.591 53.591 54.436 -0.845 RESID 47 (D): CB 41.707 41.707 42.184 -0.477 RESID 47 (D): H 7.997 7.997 7.641 0.356 RESID 48 (Y): N 118.473 118.473 115.950 2.523 RESID 48 (Y): HA 5.431 5.431 5.242 0.189 RESID 48 (Y): C 173.783 173.783 175.674 -1.891 RESID 48 (Y): CA 56.891 56.891 56.577 0.314 RESID 48 (Y): CB 43.274 43.274 42.705 0.569 RESID 48 (Y): H 8.892 8.892 8.986 -0.094 RESID 49 (V): N 119.105 119.105 119.497 -0.392 RESID 49 (V): HA 4.800 4.800 4.536 0.264 RESID 49 (V): C 174.397 174.397 174.628 -0.231 RESID 49 (V): CA 61.439 61.439 62.150 -0.711 RESID 49 (V): CB 35.388 35.388 34.157 1.230 RESID 49 (V): H 9.661 9.661 8.730 0.931 RESID 50 (L): N 129.599 129.599 131.367 -1.768 RESID 50 (L): HA 5.033 5.033 5.060 -0.027 RESID 50 (L): C 175.001 175.001 175.276 -0.275 RESID 50 (L): CA 53.352 53.352 53.687 -0.335 RESID 50 (L): CB 44.062 44.062 42.506 1.556 RESID 50 (L): H 9.405 9.405 9.199 0.206 RESID 51 (S): N 126.895 126.895 124.187 2.708 RESID 51 (S): HA 5.731 5.731 5.044 0.687 RESID 51 (S): C 173.094 173.094 173.480 -0.386 RESID 51 (S): CA 58.834 58.834 57.183 1.651 RESID 51 (S): CB 64.977 64.977 64.106 0.871 RESID 51 (S): H 9.094 9.094 8.820 0.274 RESID 52 (V): N 121.777 121.777 124.683 -2.906 RESID 52 (V): HA 5.066 5.066 4.522 0.544 RESID 52 (V): C 174.573 174.573 174.616 -0.043 RESID 52 (V): CA 59.535 59.535 61.001 -1.466 RESID 52 (V): CB 36.834 36.834 35.522 1.312 RESID 52 (V): H 8.816 8.816 8.465 0.351 RESID 53 (S): N 120.489 120.489 120.685 -0.196 RESID 53 (S): HA 4.811 4.811 4.814 -0.003 RESID 53 (S): C 174.065 174.065 172.987 1.078 RESID 53 (S): CA 57.496 57.496 57.420 0.076 RESID 53 (S): CB 62.623 62.623 62.878 -0.255 RESID 53 (S): H 8.780 8.780 9.081 -0.301 RESID 54 (E): N 132.020 132.020 126.465 5.555 RESID 54 (E): HA 4.250 4.250 4.591 -0.341 RESID 54 (E): C 175.387 175.387 175.091 0.296 RESID 54 (E): CA 56.999 56.999 55.459 1.540 RESID 54 (E): CB 32.556 32.556 33.305 -0.749 RESID 54 (E): H 8.472 8.472 7.723 0.749 RESID 55 (N): N 126.517 126.517 119.843 6.674 RESID 55 (N): HA 4.220 4.220 3.867 0.353 RESID 55 (N): C 174.546 174.546 175.136 -0.590 RESID 55 (N): CA 54.770 54.770 53.604 1.166 RESID 55 (N): CB 37.314 37.314 36.479 0.835 RESID 55 (N): H 8.853 8.853 8.392 0.461 RESID 56 (S): N 112.009 112.009 108.627 3.382 RESID 56 (S): HA 4.334 4.334 4.157 0.177 RESID 56 (S): C 173.354 173.354 172.980 0.374 RESID 56 (S): CA 59.966 59.966 59.932 0.034 RESID 56 (S): CB 62.242 62.242 62.273 -0.031 RESID 56 (S): H 10.418 10.418 8.181 2.237 RESID 57 (R): N 121.764 121.764 118.360 3.404 RESID 57 (R): HA 5.167 5.167 4.440 0.727 RESID 57 (R): C 174.983 174.983 173.733 1.250 RESID 57 (R): CA 54.550 54.550 54.876 -0.326 RESID 57 (R): CB 31.886 31.886 31.700 0.186 RESID 57 (R): H 8.097 8.097 8.369 -0.272 RESID 58 (V): N 121.866 121.866 122.826 -0.960 RESID 58 (V): HA 4.768 4.768 4.620 0.148 RESID 58 (V): C 175.388 175.388 175.990 -0.602 RESID 58 (V): CA 61.818 61.818 62.699 -0.881 RESID 58 (V): CB 34.135 34.135 31.003 3.132 RESID 58 (V): H 8.081 8.081 8.050 0.031 RESID 59 (S): N 124.445 124.445 123.857 0.588 RESID 59 (S): HA 4.462 4.462 4.389 0.073 RESID 59 (S): C 172.185 172.185 173.324 -1.139 RESID 59 (S): CA 56.629 56.629 57.735 -1.106 RESID 59 (S): CB 66.218 66.218 63.739 2.479 RESID 59 (S): H 9.082 9.082 8.624 0.458 RESID 60 (H): N 121.224 121.224 126.040 -4.816 RESID 60 (H): HA 4.885 4.885 4.653 0.232 RESID 60 (H): C 174.674 174.674 174.326 0.348 RESID 60 (H): CA 54.900 54.900 55.675 -0.775 RESID 60 (H): CB 32.331 32.331 29.219 3.112 RESID 60 (H): H 8.331 8.331 8.700 -0.369 RESID 61 (Y): N 124.780 124.780 125.448 -0.668 RESID 61 (Y): HA 4.655 4.655 4.755 -0.100 RESID 61 (Y): CA 57.409 57.409 57.126 0.283 RESID 61 (Y): CB 39.785 39.785 37.847 1.938 RESID 61 (Y): H 9.273 9.273 9.086 0.187 RESID 62 (I): HA 4.298 4.298 4.289 0.009 RESID 62 (I): C 174.817 174.817 175.689 -0.872 RESID 62 (I): CA 61.908 61.908 61.668 0.240 RESID 62 (I): CB 38.321 38.321 38.854 -0.533 RESID 63 (I): N 128.552 128.552 128.864 -0.312 RESID 63 (I): HA 4.788 4.788 4.508 0.280 RESID 63 (I): C 175.982 175.982 174.827 1.155 RESID 63 (I): CA 59.629 59.629 60.182 -0.553 RESID 63 (I): CB 39.747 39.747 39.107 0.640 RESID 63 (I): H 9.155 9.155 8.542 0.613 RESID 64 (N): N 123.240 123.240 127.311 -4.071 RESID 64 (N): HA 4.857 4.857 5.399 -0.542 RESID 64 (N): C 175.324 175.324 174.881 0.443 RESID 64 (N): CA 53.736 53.736 52.794 0.942 RESID 64 (N): CB 41.531 41.531 40.333 1.198 RESID 64 (N): H 9.379 9.379 8.932 0.447 RESID 65 (S): N 121.157 121.157 118.528 2.629 RESID 65 (S): HA 4.548 4.548 4.726 -0.178 RESID 65 (S): C 174.328 174.328 174.553 -0.225 RESID 65 (S): CA 58.306 58.306 57.864 0.442 RESID 65 (S): CB 62.878 62.878 62.572 0.306 RESID 65 (S): H 9.195 9.195 9.180 0.015 RESID 66 (L): N 127.417 127.417 128.849 -1.432 RESID 66 (L): HA 4.605 4.605 4.612 -0.007 RESID 66 (L): CA 52.888 52.888 52.997 -0.109 RESID 66 (L): CB 41.799 41.799 41.894 -0.095 RESID 66 (L): H 8.143 8.143 8.470 -0.327 RESID 68 (N): HA 4.386 4.386 4.698 -0.312 RESID 68 (N): C 174.487 174.487 174.832 -0.345 RESID 68 (N): CA 53.365 53.365 52.784 0.581 RESID 68 (N): CB 36.778 36.778 37.659 -0.881 RESID 69 (R): N 111.329 111.329 116.325 -4.996 RESID 69 (R): HA 3.876 3.876 3.845 0.031 RESID 69 (R): CA 57.393 57.393 57.216 0.177 RESID 69 (R): CB 26.665 26.665 28.255 -1.590 RESID 69 (R): H 8.191 8.191 7.691 0.500 RESID 70 (R): N 116.120 116.120 113.069 3.051 RESID 70 (R): HA 4.556 4.556 5.033 -0.477 RESID 70 (R): C 174.882 174.882 173.977 0.905 RESID 70 (R): CA 55.509 55.509 53.655 1.854 RESID 70 (R): CB 31.771 31.771 32.650 -0.879 RESID 70 (R): H 6.667 6.667 7.317 -0.650 RESID 71 (F): N 116.313 116.313 116.603 -0.290 RESID 71 (F): HA 5.540 5.540 5.900 -0.360 RESID 71 (F): C 174.391 174.391 175.379 -0.988 RESID 71 (F): CA 57.528 57.528 55.471 2.057 RESID 71 (F): CB 44.115 44.115 43.773 0.343 RESID 71 (F): H 8.700 8.700 8.307 0.393 RESID 72 (K): N 122.770 122.770 122.955 -0.185 RESID 72 (K): HA 5.483 5.483 5.046 0.437 RESID 72 (K): C 173.923 173.923 175.159 -1.236 RESID 72 (K): CA 54.855 54.855 55.440 -0.585 RESID 72 (K): CB 37.710 37.710 35.834 1.876 RESID 72 (K): H 9.138 9.138 8.511 0.627 RESID 73 (I): N 124.576 124.576 127.972 -3.396 RESID 73 (I): HA 4.955 4.955 5.099 -0.144 RESID 73 (I): C 175.728 175.728 176.663 -0.935 RESID 73 (I): CA 58.935 58.935 60.105 -1.170 RESID 73 (I): CB 40.965 40.965 38.915 2.050 RESID 73 (I): H 8.826 8.826 8.842 -0.016 RESID 74 (G): N 118.718 118.718 119.579 -0.861 RESID 74 (G): C 174.436 174.436 173.847 0.589 RESID 74 (G): CA 47.401 47.401 45.714 1.688 RESID 74 (G): H 9.317 9.317 9.096 0.221 RESID 75 (D): N 125.691 125.691 115.719 9.972 RESID 75 (D): HA 4.713 4.713 4.215 0.498 RESID 75 (D): C 175.841 175.841 174.715 1.126 RESID 75 (D): CA 53.815 53.815 55.765 -1.950 RESID 75 (D): CB 41.288 41.288 40.583 0.705 RESID 75 (D): H 8.665 8.665 8.486 0.179 RESID 76 (Q): N 120.368 120.368 119.137 1.231 RESID 76 (Q): C 173.630 173.630 174.274 -0.644 RESID 76 (Q): CA 54.254 54.254 54.778 -0.524 RESID 76 (Q): CB 31.248 31.248 30.614 0.634 RESID 76 (Q): H 8.289 8.289 7.575 0.714 RESID 77 (E): N 120.435 120.435 122.958 -2.523 RESID 77 (E): C 175.484 175.484 174.863 0.621 RESID 77 (E): CA 54.203 54.203 54.651 -0.448 RESID 77 (E): CB 33.141 33.141 30.515 2.626 RESID 77 (E): H 7.732 7.732 8.226 -0.494 RESID 78 (F): N 117.911 117.911 122.791 -4.880 RESID 78 (F): HA 4.659 4.659 4.719 -0.060 RESID 78 (F): C 175.673 175.673 176.026 -0.353 RESID 78 (F): CA 57.160 57.160 56.444 0.716 RESID 78 (F): CB 45.405 45.405 42.011 3.394 RESID 78 (F): H 9.235 9.235 8.471 0.764 RESID 79 (D): N 119.296 119.296 119.367 -0.071 RESID 79 (D): HA 4.462 4.462 4.412 0.050 RESID 79 (D): C 174.482 174.482 176.196 -1.714 RESID 79 (D): CA 56.629 56.629 57.351 -0.722 RESID 79 (D): CB 41.697 41.697 41.003 0.694 RESID 79 (D): H 9.187 9.187 8.597 0.590 RESID 80 (H): N 107.631 107.631 112.691 -5.060 RESID 80 (H): HA 5.022 5.022 5.196 -0.174 RESID 80 (H): C 174.626 174.626 176.214 -1.588 RESID 80 (H): CA 54.223 54.223 55.001 -0.778 RESID 80 (H): CB 32.205 32.205 31.658 0.547 RESID 80 (H): H 7.200 7.200 7.406 -0.206 RESID 81 (L): N 120.710 120.710 121.649 -0.939 RESID 81 (L): HA 3.804 3.804 4.153 -0.349 RESID 81 (L): CA 58.709 58.709 60.088 -1.379 RESID 81 (L): CB 39.646 39.646 39.951 -0.305 RESID 81 (L): H 8.886 8.886 9.215 -0.329 RESID 82 (P): HA 4.020 4.020 4.342 -0.322 RESID 82 (P): C 175.619 175.619 176.688 -1.069 RESID 82 (P): CA 67.025 67.025 64.659 2.366 RESID 82 (P): CB 30.962 30.962 30.875 0.087 RESID 83 (A): N 124.281 124.281 119.322 4.959 RESID 83 (A): HA 4.019 4.019 4.352 -0.333 RESID 83 (A): C 179.709 179.709 178.766 0.943 RESID 83 (A): CA 54.985 54.985 53.821 1.164 RESID 83 (A): CB 18.425 18.425 19.413 -0.988 RESID 83 (A): H 8.527 8.527 7.824 0.703 RESID 84 (L): N 122.960 122.960 117.981 4.979 RESID 84 (L): HA 1.917 1.917 2.917 -1.000 RESID 84 (L): C 177.652 177.652 178.139 -0.487 RESID 84 (L): CA 58.261 58.261 57.039 1.222 RESID 84 (L): CB 42.544 42.544 40.843 1.701 RESID 84 (L): H 6.982 6.982 7.349 -0.367 RESID 85 (L): N 117.940 117.940 119.319 -1.379 RESID 85 (L): HA 3.463 3.463 3.806 -0.343 RESID 85 (L): C 178.809 178.809 179.223 -0.414 RESID 85 (L): CA 57.522 57.522 57.701 -0.179 RESID 85 (L): CB 41.242 41.242 41.062 0.180 RESID 85 (L): H 7.773 7.773 7.662 0.111 RESID 86 (E): N 115.762 115.762 118.532 -2.770 RESID 86 (E): HA 3.540 3.540 3.962 -0.422 RESID 86 (E): C 180.228 180.228 178.767 1.461 RESID 86 (E): CA 58.943 58.943 58.470 0.473 RESID 86 (E): CB 29.561 29.561 29.176 0.385 RESID 86 (E): H 8.300 8.300 7.674 0.626 RESID 87 (F): N 121.135 121.135 121.508 -0.373 RESID 87 (F): HA 4.122 4.122 4.120 0.002 RESID 87 (F): C 179.497 179.497 177.362 2.135 RESID 87 (F): CA 62.090 62.090 60.659 1.431 RESID 87 (F): CB 40.103 40.103 38.996 1.107 RESID 87 (F): H 7.717 7.717 7.491 0.226 RESID 88 (Y): N 116.579 116.579 116.395 0.184 RESID 88 (Y): HA 4.933 4.933 4.152 0.781 RESID 88 (Y): C 174.799 174.799 176.914 -2.115 RESID 88 (Y): CA 61.333 61.333 58.688 2.645 RESID 88 (Y): CB 36.539 36.539 36.935 -0.396 RESID 88 (Y): H 7.478 7.478 7.849 -0.371 RESID 89 (K): N 117.737 117.737 118.535 -0.798 RESID 89 (K): HA 4.466 4.466 4.082 0.384 RESID 89 (K): C 178.417 178.417 176.525 1.892 RESID 89 (K): CA 59.486 59.486 57.897 1.589 RESID 89 (K): CB 34.523 34.523 32.738 1.785 RESID 89 (K): H 7.505 7.505 7.429 0.076 RESID 90 (I): N 110.972 110.972 111.266 -0.294 RESID 90 (I): HA 4.181 4.181 4.191 -0.010 RESID 90 (I): C 174.571 174.571 175.979 -1.408 RESID 90 (I): CA 60.516 60.516 61.614 -1.098 RESID 90 (I): CB 39.979 39.979 38.159 1.820 RESID 90 (I): H 6.710 6.710 7.430 -0.720 RESID 91 (H): N 119.479 119.479 120.600 -1.121 RESID 91 (H): HA 4.357 4.357 4.287 0.070 RESID 91 (H): C 172.751 172.751 174.836 -2.085 RESID 91 (H): CA 55.066 55.066 56.554 -1.488 RESID 91 (H): CB 29.756 29.756 31.048 -1.292 RESID 91 (H): H 7.460 7.460 7.260 0.200 RESID 92 (Y): N 117.642 117.642 116.652 0.990 RESID 92 (Y): HA 4.131 4.131 4.263 -0.132 RESID 92 (Y): C 177.348 177.348 175.608 1.740 RESID 92 (Y): CA 58.627 58.627 58.477 0.150 RESID 92 (Y): CB 39.481 39.481 35.918 3.563 RESID 92 (Y): H 8.067 8.067 7.437 0.630 RESID 93 (L): N 123.560 123.560 119.753 3.807 RESID 93 (L): HA 4.104 4.104 3.667 0.437 RESID 93 (L): C 175.610 175.610 177.614 -2.004 RESID 93 (L): CA 56.381 56.381 57.304 -0.923 RESID 93 (L): CB 38.896 38.896 41.885 -2.989 RESID 93 (L): H 7.907 7.907 8.157 -0.250 RESID 94 (D): N 118.194 118.194 115.769 2.425 RESID 94 (D): HA 4.940 4.940 4.654 0.286 RESID 94 (D): C 176.123 176.123 176.997 -0.874 RESID 94 (D): CA 56.235 56.235 54.465 1.770 RESID 94 (D): CB 42.078 42.078 40.839 1.239 RESID 94 (D): H 8.640 8.640 7.519 1.121 RESID 95 (T): N 105.073 105.073 114.004 -8.931 RESID 95 (T): HA 4.318 4.318 4.464 -0.146 RESID 95 (T): C 174.685 174.685 174.116 0.569 RESID 95 (T): CA 60.756 60.756 62.141 -1.385 RESID 95 (T): CB 71.058 71.058 69.281 1.777 RESID 95 (T): H 8.576 8.576 8.184 0.392 RESID 96 (T): N 116.817 116.817 114.772 2.045 RESID 96 (T): HA 5.129 5.129 4.907 0.222 RESID 96 (T): C 172.464 172.464 172.608 -0.144 RESID 96 (T): CA 60.762 60.762 59.787 0.975 RESID 96 (T): CB 71.425 71.425 70.112 1.313 RESID 96 (T): H 8.205 8.205 7.683 0.522 RESID 97 (T): N 114.324 114.324 113.283 1.041 RESID 97 (T): HA 5.128 5.128 4.397 0.731 RESID 97 (T): C 175.480 175.480 174.187 1.293 RESID 97 (T): CA 60.233 60.233 59.702 0.531 RESID 97 (T): CB 70.415 70.415 70.427 -0.011 RESID 97 (T): H 7.128 7.128 8.064 -0.936 RESID 98 (L): N 116.674 116.674 121.908 -5.234 RESID 98 (L): HA 4.075 4.075 3.969 0.106 RESID 98 (L): C 177.892 177.892 176.603 1.289 RESID 98 (L): CA 59.597 59.597 55.397 4.200 RESID 98 (L): CB 41.172 41.172 40.646 0.526 RESID 98 (L): H 8.743 8.743 7.831 0.912 RESID 99 (I): N 122.988 122.988 123.175 -0.187 RESID 99 (I): HA 4.415 4.415 4.262 0.153 RESID 99 (I): C 175.055 175.055 175.831 -0.776 RESID 99 (I): CA 62.183 62.183 61.650 0.533 RESID 99 (I): CB 40.252 40.252 39.094 1.158 RESID 99 (I): H 8.998 8.998 8.159 0.840 RESID 100 (E): N 114.067 114.067 114.765 -0.698 RESID 100 (E): CA 52.910 52.910 53.516 -0.606 RESID 100 (E): CB 31.155 31.155 30.999 0.156 RESID 100 (E): H 7.332 7.332 7.703 -0.371 RESID 101 (P): HA 4.952 4.952 3.869 1.083 RESID 101 (P): C 175.976 175.976 175.817 0.159 RESID 101 (P): CA 53.312 53.312 61.777 -8.465 RESID 101 (P): CB 31.598 31.598 32.223 -0.625 RESID 102 (A): N 125.968 125.968 122.083 3.885 RESID 102 (A): HA 4.516 4.516 4.360 0.156 RESID 102 (A): CA 49.852 49.852 49.453 0.399 RESID 102 (A): CB 17.766 17.766 18.325 -0.559 RESID 102 (A): H 8.232 8.232 8.010 0.222 RESID 103 (P): HA 4.283 4.283 4.416 -0.133 RESID 103 (P): CA 62.435 62.435 62.796 -0.361 RESID 103 (P): CB 32.145 32.145 32.287 -0.142 RESID 104 (R): HA 4.004 4.004 4.223 -0.219 RESID 104 (R): CA 56.660 56.660 58.381 -1.721 RESID 106 (P): C 174.587 174.587 175.972 -1.385 RESID 106 (P): CA 57.867 57.867 63.150 -5.283 RESID 106 (P): CB 31.942 31.942 30.815 1.127 RESID 107 (S): N 121.280 121.280 119.239 2.041 RESID 107 (S): CA 61.772 61.772 59.064 2.708 RESID 107 (S): CB 63.234 63.234 62.519 0.715 RESID 107 (S): H 8.132 8.132 8.011 0.121 RESID 109 (P): C 177.129 177.129 176.529 0.600 RESID 109 (P): CA 62.638 62.638 64.278 -1.640 RESID 109 (P): CB 30.970 30.970 31.819 -0.849 RESID 110 (M): N 120.772 120.772 115.625 5.147 RESID 110 (M): C 176.892 176.892 174.731 2.161 RESID 110 (M): CA 55.310 55.310 54.831 0.479 RESID 110 (M): CB 32.202 32.202 35.111 -2.909 RESID 110 (M): H 8.430 8.430 7.341 1.089 RESID 111 (G): N 110.158 110.158 108.448 1.710 RESID 111 (G): C 177.430 177.430 174.509 2.921 RESID 111 (G): CA 44.951 44.951 44.855 0.097 RESID 111 (G): H 8.384 8.384 8.615 -0.231 RESID 112 (S): N 116.762 116.762 117.122 -0.360 RESID 112 (S): CA 55.948 55.948 57.645 -1.697 RESID 112 (S): CB 62.745 62.745 63.348 -0.603 RESID 112 (S): H 8.161 8.161 7.965 0.196 RESID 113 (V): C 176.083 176.083 175.689 0.394 RESID 114 (S): N 119.151 119.151 124.225 -5.074 RESID 114 (S): C 173.638 173.638 173.719 -0.081 RESID 114 (S): CA 58.005 58.005 57.609 0.396 RESID 114 (S): CB 63.169 63.169 63.078 0.090 RESID 114 (S): H 8.319 8.319 8.505 -0.186 RESID 115 (A): N 126.914 126.914 127.044 -0.130 RESID 115 (A): CA 51.561 51.561 49.352 2.209 RESID 115 (A): CB 17.714 17.714 19.177 -1.463 RESID 115 (A): H 8.197 8.197 8.037 0.160 RESID 119 (P): C 177.065 177.065 176.055 1.010 RESID 120 (T): N 113.976 113.976 117.803 -3.827 RESID 120 (T): C 174.461 174.461 173.320 1.141 RESID 120 (T): CA 61.215 61.215 62.319 -1.104 RESID 120 (T): CB 69.508 69.508 70.260 -0.752 RESID 120 (T): H 8.138 8.138 8.810 -0.672 RESID 121 (A): N 125.859 125.859 127.527 -1.668 RESID 121 (A): CA 52.281 52.281 50.480 1.801 RESID 121 (A): CB 18.623 18.623 20.781 -2.158 RESID 121 (A): H 8.272 8.272 8.149 0.123 RESID 122 (E): C 176.316 176.316 175.634 0.682 RESID 123 (D): N 120.448 120.448 118.520 1.928 RESID 123 (D): C 175.906 175.906 175.142 0.764 RESID 123 (D): CA 54.167 54.167 53.105 1.062 RESID 123 (D): CB 40.695 40.695 41.807 -1.113 RESID 123 (D): H 8.181 8.181 8.297 -0.116 RESID 124 (N): N 118.207 118.207 117.223 0.984 RESID 124 (N): C 174.851 174.851 174.037 0.814 RESID 124 (N): CA 52.771 52.771 52.912 -0.141 RESID 124 (N): CB 38.304 38.304 40.192 -1.888 RESID 124 (N): H 8.307 8.307 8.414 -0.107 RESID 125 (L): N 121.311 121.311 120.610 0.701 RESID 125 (L): C 175.750 175.750 175.871 -0.121 RESID 125 (L): CA 54.428 54.428 55.173 -0.745 RESID 125 (L): CB 41.350 41.350 42.752 -1.402 RESID 125 (L): H 7.747 7.747 8.118 -0.371 RESID 126 (E): N 122.485 122.485 118.035 4.450 RESID 126 (E): C 174.008 174.008 175.341 -1.333 RESID 126 (E): CA 54.855 54.855 58.592 -3.737 RESID 126 (E): CB 30.472 30.472 28.597 1.875 RESID 126 (E): H 8.453 8.453 8.470 -0.017 RESID 127 (Y): N 122.713 122.713 120.170 2.543 RESID 127 (Y): C 176.859 176.859 175.238 1.621 RESID 127 (Y): CA 56.528 56.528 57.298 -0.770 RESID 127 (Y): CB 40.982 40.982 38.785 2.196 RESID 127 (Y): H 8.469 8.469 7.920 0.549 RESID 128 (V): N 112.432 112.432 125.006 -12.574 RESID 128 (V): C 173.150 173.150 174.310 -1.160 RESID 128 (V): CA 57.940 57.940 60.573 -2.633 RESID 128 (V): CB 34.935 34.935 35.133 -0.198 RESID 128 (V): H 9.078 9.078 8.924 0.154 RESID 129 (R): N 120.373 120.373 124.158 -3.785 RESID 129 (R): C 176.539 176.539 175.213 1.326 RESID 129 (R): CA 52.534 52.534 54.142 -1.608 RESID 129 (R): CB 32.942 32.942 32.636 0.306 RESID 129 (R): H 9.010 9.010 8.208 0.802 RESID 130 (T): N 116.637 116.637 111.716 4.921 RESID 130 (T): CA 60.618 60.618 60.773 -0.155 RESID 130 (T): CB 69.170 69.170 70.609 -1.439 RESID 130 (T): H 9.045 9.045 9.340 -0.295 RESID 131 (L): N 122.910 122.910 122.689 0.221 RESID 131 (L): C 175.269 175.269 176.680 -1.411 RESID 131 (L): CA 55.122 55.122 55.416 -0.294 RESID 131 (L): CB 43.108 43.108 42.413 0.695 RESID 131 (L): H 9.224 9.224 8.546 0.678 RESID 132 (Y): N 112.885 112.885 119.823 -6.938 RESID 132 (Y): C 173.818 173.818 175.381 -1.563 RESID 132 (Y): CA 54.230 54.230 58.850 -4.620 RESID 132 (Y): CB 42.672 42.672 40.638 2.034 RESID 132 (Y): H 7.284 7.284 7.929 -0.645 RESID 133 (D): N 118.003 118.003 120.029 -2.026 RESID 133 (D): C 175.779 175.779 174.207 1.572 RESID 133 (D): CA 54.351 54.351 55.356 -1.005 RESID 133 (D): CB 41.241 41.241 40.158 1.083 RESID 133 (D): H 8.399 8.399 8.524 -0.125 RESID 134 (F): N 121.081 121.081 123.712 -2.631 RESID 134 (F): CA 52.552 52.552 54.706 -2.154 RESID 134 (F): CB 41.217 41.217 41.484 -0.267 RESID 134 (F): H 8.797 8.797 6.646 2.151 RESID 136 (G): C 171.616 171.616 174.788 -3.172 RESID 137 (N): N 119.394 119.394 115.703 3.691 RESID 137 (N): C 174.500 174.500 173.593 0.907 RESID 137 (N): CA 44.670 44.670 54.276 -9.606 RESID 137 (N): H 9.477 9.477 8.207 1.270 RESID 138 (D): N 120.608 120.608 118.117 2.491 RESID 138 (D): C 176.987 176.987 174.884 2.103 RESID 138 (D): CA 52.992 52.992 52.804 0.188 RESID 138 (D): H 8.216 8.216 8.387 -0.171 RESID 139 (A): N 124.371 124.371 121.136 3.235 RESID 139 (A): C 178.472 178.472 178.925 -0.453 RESID 139 (A): CA 54.513 54.513 53.976 0.537 RESID 139 (A): CB 18.045 18.045 19.570 -1.525 RESID 139 (A): H 8.565 8.565 8.527 0.038 RESID 140 (E): N 115.022 115.022 117.334 -2.312 RESID 140 (E): C 177.027 177.027 175.032 1.995 RESID 140 (E): CA 56.181 56.181 56.737 -0.556 RESID 140 (E): CB 28.619 28.619 30.581 -1.962 RESID 140 (E): H 8.616 8.616 8.425 0.191 RESID 141 (D): N 121.913 121.913 119.295 2.618 RESID 141 (D): C 175.923 175.923 174.708 1.215 RESID 141 (D): CA 54.736 54.736 53.562 1.174 RESID 141 (D): CB 41.305 41.305 42.910 -1.605 RESID 141 (D): H 7.636 7.636 7.914 -0.278 RESID 142 (L): N 127.651 127.651 126.657 0.994 RESID 142 (L): CA 50.955 50.955 52.767 -1.812 RESID 142 (L): CB 42.343 42.343 43.829 -1.486 RESID 142 (L): H 9.479 9.479 8.315 1.164 RESID 143 (P): C 177.924 177.924 175.653 2.271 RESID 144 (F): N 114.483 114.483 120.195 -5.712 RESID 144 (F): C 175.055 175.055 174.899 0.156 RESID 144 (F): CA 55.543 55.543 55.195 0.348 RESID 144 (F): CB 40.581 40.581 40.908 -0.327 RESID 144 (F): H 8.637 8.637 7.351 1.286 RESID 145 (K): N 121.342 121.342 119.606 1.736 RESID 145 (K): C 176.925 176.925 176.967 -0.042 RESID 145 (K): CA 53.043 53.043 54.165 -1.122 RESID 145 (K): CB 33.804 33.804 35.462 -1.658 RESID 145 (K): H 9.418 9.418 8.908 0.510 RESID 146 (K): N 123.378 123.378 119.671 3.707 RESID 146 (K): CA 57.883 57.883 55.725 2.158 RESID 146 (K): CB 32.008 32.008 31.243 0.765 RESID 146 (K): H 9.002 9.002 8.487 0.515 RESID 147 (G): C 174.315 174.315 173.632 0.683 RESID 148 (E): N 121.392 121.392 119.022 2.370 RESID 148 (E): C 174.998 174.998 175.225 -0.227 RESID 148 (E): CA 56.867 56.867 53.582 3.285 RESID 148 (E): CB 31.649 31.649 30.512 1.137 RESID 148 (E): H 7.937 7.937 7.860 0.077 RESID 149 (I): N 120.124 120.124 119.906 0.218 RESID 149 (I): C 176.647 176.647 174.733 1.914 RESID 149 (I): CA 58.621 58.621 59.961 -1.340 RESID 149 (I): CB 36.952 36.952 39.712 -2.760 RESID 149 (I): H 8.346 8.346 8.366 -0.020 RESID 150 (L): N 126.950 126.950 125.222 1.728 RESID 150 (L): CA 51.967 51.967 52.715 -0.748 RESID 150 (L): CB 44.182 44.182 45.701 -1.519 RESID 150 (L): H 8.988 8.988 9.113 -0.125 RESID 151 (V): C 175.670 175.670 175.915 -0.245 RESID 152 (I): N 124.997 124.997 128.551 -3.554 RESID 152 (I): CA 58.331 58.331 60.153 -1.822 RESID 152 (I): CB 34.093 34.093 34.693 -0.600 RESID 152 (I): H 8.673 8.673 8.834 -0.161 RESID 153 (I): N 124.710 124.710 126.584 -1.874 RESID 153 (I): C 176.264 176.264 175.056 1.208 RESID 154 (E): N 117.398 117.398 118.935 -1.537 RESID 154 (E): C 173.959 173.959 174.588 -0.629 RESID 154 (E): CA 55.289 55.289 55.035 0.254 RESID 154 (E): CB 32.842 32.842 32.797 0.045 RESID 154 (E): H 7.818 7.818 8.188 -0.370 RESID 155 (K): N 121.130 121.130 124.815 -3.685 RESID 155 (K): CA 53.022 53.022 52.738 0.284 RESID 155 (K): CB 32.663 32.663 33.128 -0.465 RESID 155 (K): H 8.654 8.654 8.591 0.063 RESID 157 (E): C 175.190 175.190 176.035 -0.845 RESID 157 (E): CA 53.785 53.785 54.304 -0.519 RESID 157 (E): CB 32.685 32.685 31.758 0.927 RESID 158 (E): N 117.425 117.425 119.025 -1.600 RESID 158 (E): C 178.600 178.600 176.764 1.836 RESID 158 (E): CA 59.044 59.044 57.196 1.848 RESID 158 (E): CB 29.706 29.706 30.341 -0.635 RESID 158 (E): H 8.678 8.678 8.861 -0.183 RESID 159 (Q): N 110.925 110.925 116.876 -5.951 RESID 159 (Q): C 175.539 175.539 175.732 -0.193 RESID 159 (Q): CA 54.942 54.942 56.275 -1.333 RESID 159 (Q): CB 28.572 28.572 29.776 -1.204 RESID 159 (Q): H 8.483 8.483 8.236 0.247 RESID 160 (W): N 120.171 120.171 119.434 0.737 RESID 160 (W): C 173.444 173.444 174.814 -1.370 RESID 160 (W): CA 56.175 56.175 56.494 -0.319 RESID 160 (W): CB 31.796 31.796 32.766 -0.970 RESID 160 (W): H 6.826 6.826 7.736 -0.910 RESID 161 (W): N 120.687 120.687 121.133 -0.446 RESID 161 (W): C 174.736 174.736 175.731 -0.995 RESID 161 (W): CA 51.889 51.889 55.246 -3.357 RESID 161 (W): CB 32.772 32.772 32.645 0.127 RESID 161 (W): H 8.462 8.462 9.468 -1.006 RESID 162 (S): N 115.691 115.691 119.807 -4.116 RESID 162 (S): C 174.320 174.320 173.470 0.850 RESID 162 (S): CA 57.011 57.011 58.289 -1.278 RESID 162 (S): CB 63.948 63.948 63.213 0.735 RESID 162 (S): H 8.830 8.830 9.051 -0.221 RESID 163 (A): N 130.630 130.630 128.209 2.421 RESID 163 (A): CA 50.029 50.029 49.892 0.137 RESID 163 (A): CB 25.500 25.500 22.321 3.179 RESID 163 (A): H 9.585 9.585 9.035 0.550 RESID 164 (R): N 117.526 117.526 120.350 -2.824 RESID 164 (R): C 176.719 176.719 176.670 0.049 RESID 164 (R): CA 52.975 52.975 54.367 -1.392 RESID 164 (R): CB 34.260 34.260 30.726 3.534 RESID 164 (R): H 9.097 9.097 8.823 0.274 RESID 165 (N): N 123.935 123.935 123.489 0.446 RESID 165 (N): C 178.484 178.484 177.109 1.375 RESID 165 (N): CA 50.332 50.332 52.814 -2.482 RESID 165 (N): CB 39.487 39.487 39.720 -0.233 RESID 165 (N): H 8.756 8.756 8.834 -0.078 RESID 166 (K): N 118.464 118.464 121.029 -2.565 RESID 166 (K): C 176.967 176.967 176.720 0.247 RESID 166 (K): CA 58.430 58.430 58.772 -0.342 RESID 166 (K): CB 30.918 30.918 32.217 -1.299 RESID 166 (K): H 8.915 8.915 8.778 0.137 RESID 167 (D): N 118.138 118.138 116.537 1.601 RESID 167 (D): C 176.464 176.464 176.801 -0.337 RESID 167 (D): CA 54.212 54.212 54.984 -0.772 RESID 167 (D): CB 41.178 41.178 40.742 0.436 RESID 167 (D): H 7.508 7.508 8.015 -0.507 RESID 168 (G): N 107.901 107.901 108.159 -0.258 RESID 168 (G): C 173.613 173.613 173.201 0.412 RESID 168 (G): CA 44.783 44.783 45.242 -0.459 RESID 168 (G): H 8.173 8.173 8.216 -0.043 RESID 169 (R): N 124.324 124.324 119.694 4.630 RESID 169 (R): CA 56.106 56.106 54.653 1.453 RESID 169 (R): CB 29.648 29.648 32.596 -2.948 RESID 169 (R): H 7.998 7.998 7.823 0.175 RESID 170 (V): C 177.590 177.590 174.556 3.034 RESID 171 (G): N 112.582 112.582 113.391 -0.809 RESID 171 (G): C 170.991 170.991 172.164 -1.173 RESID 171 (G): CA 45.361 45.361 44.785 0.576 RESID 171 (G): H 9.013 9.013 8.589 0.424 RESID 172 (M): N 117.368 117.368 119.886 -2.518 RESID 172 (M): C 177.921 177.921 176.660 1.261 RESID 172 (M): CA 53.536 53.536 54.551 -1.015 RESID 172 (M): CB 30.838 30.838 33.282 -2.444 RESID 172 (M): H 8.885 8.885 8.507 0.378 RESID 173 (I): N 113.130 113.130 118.124 -4.994 RESID 173 (I): CA 56.284 56.284 58.005 -1.721 RESID 173 (I): CB 40.870 40.870 40.922 -0.052 RESID 173 (I): H 9.704 9.704 9.397 0.307 RESID 174 (P): C 176.714 176.714 177.711 -0.997 RESID 174 (P): CA 66.290 66.290 61.537 4.753 RESID 174 (P): CB 28.993 28.993 30.375 -1.382 RESID 175 (V): N 128.066 128.066 124.564 3.502 RESID 175 (V): CA 59.356 59.356 67.878 -8.522 RESID 175 (V): H 7.327 7.327 8.318 -0.991 RESID 176 (P): C 176.351 176.351 177.105 -0.754 RESID 177 (Y): N 115.756 115.756 115.677 0.079 RESID 177 (Y): C 175.011 175.011 175.644 -0.633 RESID 177 (Y): CA 56.756 56.756 56.962 -0.206 RESID 177 (Y): CB 37.507 37.507 38.445 -0.938 RESID 177 (Y): H 7.784 7.784 7.574 0.210 RESID 178 (V): N 111.428 111.428 114.168 -2.740 RESID 178 (V): C 173.417 173.417 175.733 -2.316 RESID 178 (V): CA 58.307 58.307 59.575 -1.268 RESID 178 (V): CB 34.602 34.602 33.873 0.729 RESID 178 (V): H 7.801 7.801 7.469 0.332 RESID 179 (E): N 118.581 118.581 120.221 -1.640 RESID 179 (E): C 175.225 175.225 174.943 0.282 RESID 179 (E): CA 53.114 53.114 55.910 -2.796 RESID 179 (E): CB 32.712 32.712 30.705 2.007 RESID 179 (E): H 8.819 8.819 8.376 0.443 RESID 180 (K): N 124.167 124.167 121.443 2.724 RESID 180 (K): C 176.303 176.303 177.409 -1.106 RESID 180 (K): CA 57.318 57.318 57.038 0.280 RESID 180 (K): CB 31.675 31.675 32.722 -1.047 RESID 180 (K): H 8.775 8.775 7.985 0.790 RESID 181 (L): N 125.157 125.157 126.352 -1.195 RESID 181 (L): C 176.462 176.462 178.086 -1.624 RESID 181 (L): CA 54.470 54.470 57.504 -3.034 RESID 181 (L): CB 41.625 41.625 42.416 -0.791 RESID 181 (L): H 8.084 8.084 8.607 -0.523 RESID 182 (V): N 123.167 123.167 112.591 10.576 RESID 182 (V): C 175.983 175.983 174.754 1.229 RESID 182 (V): CA 61.613 61.613 62.257 -0.644 RESID 182 (V): CB 32.085 32.085 29.903 2.182 RESID 182 (V): H 8.345 8.345 8.232 0.113 RESID 183 (R): N 125.775 125.775 121.593 4.182 RESID 183 (R): CA 57.801 57.801 55.932 1.869 RESID 183 (R): CB 30.091 30.091 31.698 -1.607 RESID 183 (R): H 8.530 8.530 7.865 0.665 RESID 184 (S): C 173.239 173.239 172.740 0.499 RESID 185 (S): N 116.511 116.511 116.327 0.184 RESID 185 (S): CA 58.428 58.428 54.753 3.675 RESID 185 (S): CB 69.737 69.737 64.128 5.609 RESID 185 (S): H 7.944 7.944 8.315 -0.371 RESID 190 (H): C 176.953 176.953 174.430 2.523 RESID 190 (H): CA 54.229 54.229 56.229 -2.000 RESID 190 (H): CB 35.112 35.112 30.162 4.950 RESID 191 (G): N 109.491 109.491 112.120 -2.629 RESID 191 (G): C 172.295 172.295 173.641 -1.346 RESID 191 (G): CA 45.227 45.227 45.396 -0.169 RESID 191 (G): H 8.719 8.719 8.074 0.645 RESID 192 (N): N 118.700 118.700 119.435 -0.735 RESID 192 (N): HA 4.312 4.312 4.719 -0.407 RESID 192 (N): C 176.369 176.369 175.511 0.858 RESID 192 (N): CA 57.787 57.787 52.875 4.912 RESID 192 (N): H 7.508 7.508 8.349 -0.841 RESID 193 (R): N 120.743 120.743 117.394 3.349 RESID 193 (R): H 9.032 9.032 8.280 0.752 RESID 197 (S): HA 4.388 4.388 4.503 -0.115 RESID 197 (S): C 174.133 174.133 173.707 0.426 RESID 197 (S): CA 58.128 58.128 59.257 -1.129 RESID 197 (S): CB 62.966 62.966 62.402 0.564 RESID 198 (Y): N 121.435 121.435 125.410 -3.975 RESID 198 (Y): HA 4.543 4.543 4.555 -0.012 RESID 198 (Y): C 176.230 176.230 175.680 0.550 RESID 198 (Y): CA 57.536 57.536 57.816 -0.280 RESID 198 (Y): CB 38.279 38.279 39.722 -1.443 RESID 198 (Y): H 8.071 8.071 8.286 -0.215 RESID 199 (G): N 110.039 110.039 108.504 1.535 RESID 199 (G): C 173.475 173.475 173.458 0.017 RESID 199 (G): CA 44.805 44.805 44.688 0.117 RESID 199 (G): H 8.162 8.162 8.201 -0.039 RESID 200 (I): N 121.530 121.530 121.220 0.310 RESID 200 (I): CA 58.102 58.102 58.262 -0.160 RESID 200 (I): CB 37.760 37.760 38.811 -1.051 RESID 200 (I): H 7.851 7.851 8.308 -0.457 RESID 201 (P): C 176.485 176.485 176.440 0.045 RESID 201 (P): CA 53.893 53.893 63.390 -9.497 RESID 201 (P): CB 29.042 29.042 32.302 -3.260 RESID 202 (E): N 122.468 122.468 114.241 8.227 RESID 202 (E): CA 62.490 62.490 55.880 6.610 RESID 202 (E): CB 31.170 31.170 29.038 2.132 RESID 202 (E): H 8.328 8.328 8.404 -0.076 RESID 203 (P): CA 62.803 62.803 63.569 -0.766 RESID 203 (P): CB 31.220 31.220 31.890 -0.670 RESID 204 (A): N 123.251 123.251 126.178 -2.927 RESID 204 (A): HA 4.180 4.180 4.071 0.109 RESID 204 (A): CA 52.124 52.124 53.057 -0.933 RESID 204 (A): CB 18.892 18.892 16.750 2.142 RESID 204 (A): H 8.308 8.308 8.416 -0.108 RESID 205 (H): N 117.874 117.874 116.798 1.076 RESID 205 (H): C 173.282 173.282 174.392 -1.110 RESID 205 (H): H 8.045 8.045 8.295 -0.250 RESID 206 (A): N 125.519 125.519 122.142 3.377 RESID 206 (A): HA 4.204 4.204 4.420 -0.216 RESID 206 (A): CA 40.196 40.196 51.615 -11.419 RESID 206 (A): CB 19.407 19.407 19.683 -0.276 RESID 206 (A): H 8.061 8.061 7.870 0.191 RESID 207 (Y): N 120.381 120.381 121.691 -1.310 RESID 207 (Y): HA 4.570 4.570 4.498 0.072 RESID 207 (Y): CA 52.572 52.572 56.355 -3.783 RESID 207 (Y): CB 41.333 41.333 37.595 3.738 RESID 207 (Y): H 8.199 8.199 7.857 0.342 RESID 208 (A): HA 4.281 4.281 4.117 0.164 RESID 208 (A): C 177.736 177.736 176.597 1.139 RESID 208 (A): CA 52.084 52.084 52.070 0.014 RESID 208 (A): CB 18.999 18.999 18.598 0.401 RESID 209 (Q): N 119.295 119.295 122.990 -3.695 RESID 209 (Q): CA 61.474 61.474 53.649 7.825 RESID 209 (Q): CB 32.039 32.039 28.983 3.055 RESID 209 (Q): H 8.125 8.125 8.278 -0.153 RESID 210 (P): HA 4.395 4.395 4.236 0.159 RESID 210 (P): CA 62.584 62.584 63.828 -1.244 RESID 211 (Q): HA 4.377 4.377 4.093 0.284 RESID 211 (Q): CA 55.859 55.859 56.170 -0.311 RESID 211 (Q): CB 29.577 29.577 28.015 1.562 RESID 212 (T): C 176.551 176.551 174.603 1.948 RESID 212 (T): CB 69.890 69.890 68.496 1.394 RESID 213 (T): N 108.487 108.487 124.659 -16.172 RESID 213 (T): CA 61.236 61.236 61.746 -0.510 RESID 213 (T): CB 69.091 69.091 69.143 -0.052 RESID 213 (T): H 8.243 8.243 8.630 -0.387 RESID 214 (T): N 119.445 119.445 120.038 -0.593 RESID 214 (T): CA 59.425 59.425 63.816 -4.391 RESID 214 (T): CB 69.251 69.251 67.577 1.674 RESID 214 (T): H 8.188 8.188 8.594 -0.406 RESID 215 (P): HA 4.361 4.361 4.475 -0.114 RESID 215 (P): C 175.422 175.422 175.761 -0.339 RESID 215 (P): CA 63.320 63.320 62.919 0.401 RESID 215 (P): CB 31.918 31.918 31.234 0.684 RESID 216 (L): N 121.602 121.602 126.761 -5.159 RESID 216 (L): CA 52.203 52.203 52.190 0.013 RESID 216 (L): CB 42.451 42.451 43.813 -1.362 RESID 216 (L): H 7.891 7.891 7.981 -0.090 RESID 217 (P): HA 4.398 4.398 4.683 -0.285 RESID 217 (P): C 176.577 176.577 175.960 0.617 RESID 217 (P): CA 62.984 62.984 62.727 0.257 RESID 217 (P): CB 32.056 32.056 31.702 0.354 RESID 218 (A): N 124.087 124.087 127.440 -3.353 RESID 218 (A): HA 4.309 4.309 4.380 -0.071 RESID 218 (A): C 177.844 177.844 177.241 0.603 RESID 218 (A): CA 52.379 52.379 52.705 -0.326 RESID 218 (A): CB 19.133 19.133 19.745 -0.612 RESID 218 (A): H 8.261 8.261 8.626 -0.365 RESID 219 (V): N 118.942 118.942 116.800 2.142 RESID 219 (V): HA 4.142 4.142 4.244 -0.102 RESID 219 (V): CA 62.102 62.102 61.734 0.368 RESID 219 (V): CB 32.923 32.923 32.440 0.483 RESID 219 (V): H 8.049 8.049 7.485 0.564 RESID 220 (S): N 119.207 119.207 122.692 -3.485 RESID 220 (S): HA 4.436 4.436 4.640 -0.204 RESID 220 (S): CA 57.813 57.813 58.239 -0.426 RESID 220 (S): CB 63.375 63.375 62.888 0.487 RESID 220 (S): H 8.275 8.275 8.760 -0.485 RESID 221 (G): N 110.973 110.973 111.589 -0.616 RESID 221 (G): C 173.962 173.962 173.494 0.468 RESID 221 (G): CA 45.286 45.286 44.571 0.715 RESID 221 (G): H 8.374 8.374 8.143 0.231 RESID 222 (S): N 115.516 115.516 113.626 1.890 RESID 222 (S): HA 4.763 4.763 4.512 0.251 RESID 222 (S): CA 56.407 56.407 58.653 -2.245 RESID 222 (S): CB 63.993 63.993 62.907 1.087 RESID 222 (S): H 8.155 8.155 8.289 -0.134 RESID 223 (P): HA 4.417 4.417 4.368 0.049 RESID 223 (P): CA 63.805 63.805 64.165 -0.360 RESID 223 (P): CB 32.090 32.090 32.040 0.050 RESID 224 (G): N 109.149 109.149 107.436 1.713 RESID 224 (G): C 173.813 173.813 173.990 -0.177 RESID 224 (G): CA 44.512 44.512 45.025 -0.513 RESID 224 (G): H 8.376 8.376 8.273 0.103 RESID 225 (A): N 123.599 123.599 126.020 -2.421 RESID 225 (A): C 177.341 177.341 176.429 0.912 RESID 225 (A): CA 51.878 51.878 51.519 0.359 RESID 225 (A): CB 19.169 19.169 20.210 -1.041 RESID 225 (A): H 7.959 7.959 7.935 0.024 RESID 226 (A): N 123.218 123.218 124.515 -1.297 RESID 226 (A): HA 4.350 4.350 4.689 -0.339 RESID 226 (A): C 177.520 177.520 177.566 -0.046 RESID 226 (A): CA 52.535 52.535 50.649 1.886 RESID 226 (A): CB 19.171 19.171 20.166 -0.995 RESID 226 (A): H 8.169 8.169 8.333 -0.164 RESID 227 (I): N 120.086 120.086 118.488 1.598 RESID 227 (I): HA 4.201 4.201 4.045 0.156 RESID 227 (I): C 174.814 174.814 175.565 -0.751 RESID 227 (I): CA 60.929 60.929 62.614 -1.685 RESID 227 (I): CB 38.872 38.872 36.739 2.133 RESID 227 (I): H 8.037 8.037 8.591 -0.554 RESID 228 (T): N 117.224 117.224 122.381 -5.157 RESID 228 (T): HA 4.203 4.203 4.515 -0.312 RESID 228 (T): CA 57.108 57.108 63.495 -6.387 RESID 228 (T): CB 69.945 69.945 67.205 2.740 RESID 228 (T): H 7.775 7.775 8.580 -0.805 RESID 229 (P): HA 4.750 4.750 4.454 0.296 RESID 229 (P): CA 62.480 62.480 63.439 -0.959 RESID 229 (P): CB 33.995 33.995 30.987 3.008 RESID 230 (L): N 123.629 123.629 126.033 -2.404 RESID 230 (L): CA 53.076 53.076 52.753 0.323 RESID 230 (L): CB 40.608 40.608 42.241 -1.633 RESID 230 (L): H 8.453 8.453 7.753 0.700 RESID 231 (P): HA 4.412 4.412 4.357 0.055 RESID 231 (P): C 176.571 176.571 176.494 0.077 RESID 231 (P): CA 63.225 63.225 64.623 -1.398 RESID 231 (P): CB 31.191 31.191 32.136 -0.945 RESID 232 (S): N 115.169 115.169 112.986 2.183 RESID 232 (S): HA 4.450 4.450 4.665 -0.215 RESID 232 (S): CA 58.604 58.604 58.169 0.435 RESID 232 (S): CB 63.962 63.962 63.678 0.284 RESID 232 (S): H 8.280 8.280 8.143 0.137 RESID 233 (T): N 115.155 115.155 113.345 1.810 RESID 233 (T): HA 4.351 4.351 4.470 -0.119 RESID 233 (T): C 177.237 177.237 174.525 2.712 RESID 233 (T): CA 61.939 61.939 61.794 0.145 RESID 233 (T): CB 68.986 68.986 70.494 -1.508 RESID 233 (T): H 8.096 8.096 7.866 0.230 RESID 234 (Q): N 122.040 122.040 122.378 -0.338 RESID 234 (Q): HA 4.681 4.681 4.409 0.272 RESID 234 (Q): C 176.177 176.177 175.113 1.064 RESID 234 (Q): CA 55.861 55.861 55.688 0.173 RESID 234 (Q): CB 28.583 28.583 28.622 -0.039 RESID 234 (Q): H 8.256 8.256 8.662 -0.406 RESID 235 (N): N 119.506 119.506 117.769 1.737 RESID 235 (N): HA 4.775 4.775 4.941 -0.166 RESID 235 (N): C 174.974 174.974 174.842 0.132 RESID 235 (N): CA 53.191 53.191 51.986 1.204 RESID 235 (N): CB 38.511 38.511 40.198 -1.687 RESID 235 (N): H 8.346 8.346 7.844 0.502 RESID 236 (G): N 109.378 109.378 105.139 4.239 RESID 236 (G): CA 44.023 44.023 45.101 -1.078 RESID 236 (G): H 7.939 7.939 8.066 -0.127 RESID 237 (P): HA 4.336 4.336 4.370 -0.034 RESID 237 (P): C 175.942 175.942 175.831 0.111 RESID 237 (P): CA 62.797 62.797 62.596 0.201 RESID 237 (P): CB 27.421 27.421 31.379 -3.958 RESID 238 (V): N 120.535 120.535 123.591 -3.056 RESID 238 (V): HA 4.195 4.195 3.811 0.384 RESID 238 (V): C 173.775 173.775 174.791 -1.016 RESID 238 (V): CA 61.173 61.173 62.236 -1.063 RESID 238 (V): CB 38.328 38.328 32.105 6.223 RESID 238 (V): H 7.986 7.986 7.839 0.147 RESID 239 (F): N 123.522 123.522 124.849 -1.327 RESID 239 (F): HA 5.539 5.539 5.447 0.092 RESID 239 (F): C 174.207 174.207 174.868 -0.661 RESID 239 (F): CA 56.993 56.993 56.190 0.803 RESID 239 (F): CB 41.743 41.743 40.482 1.261 RESID 239 (F): H 8.927 8.927 8.541 0.386 RESID 240 (A): N 120.871 120.871 126.217 -5.346 RESID 240 (A): HA 5.352 5.352 5.318 0.034 RESID 240 (A): C 174.639 174.639 175.744 -1.105 RESID 240 (A): CA 49.736 49.736 50.306 -0.570 RESID 240 (A): CB 23.480 23.480 22.306 1.174 RESID 240 (A): H 9.398 9.398 8.890 0.508 RESID 241 (K): N 121.227 121.227 124.832 -3.605 RESID 241 (K): HA 5.373 5.373 4.842 0.531 RESID 241 (K): C 176.772 176.772 175.933 0.839 RESID 241 (K): CA 53.128 53.128 54.756 -1.628 RESID 241 (K): CB 34.850 34.850 33.655 1.195 RESID 241 (K): H 8.947 8.947 8.733 0.214 RESID 242 (A): N 126.833 126.833 130.761 -3.928 RESID 242 (A): HA 4.764 4.764 4.632 0.132 RESID 242 (A): C 178.506 178.506 177.789 0.717 RESID 242 (A): CA 52.788 52.788 51.296 1.492 RESID 242 (A): CB 19.084 19.084 18.554 0.530 RESID 242 (A): H 9.373 9.373 8.933 0.440 RESID 243 (I): N 118.731 118.731 118.153 0.578 RESID 243 (I): HA 4.454 4.454 4.170 0.284 RESID 243 (I): C 174.773 174.773 175.774 -1.001 RESID 243 (I): CA 60.613 60.613 61.698 -1.085 RESID 243 (I): CB 39.232 39.232 38.120 1.112 RESID 243 (I): H 8.933 8.933 8.164 0.769 RESID 244 (Q): N 121.616 121.616 120.065 1.551 RESID 244 (Q): HA 4.283 4.283 4.559 -0.276 RESID 244 (Q): C 172.815 172.815 174.640 -1.825 RESID 244 (Q): CA 54.750 54.750 54.833 -0.083 RESID 244 (Q): CB 31.469 31.469 32.653 -1.184 RESID 244 (Q): H 7.438 7.438 7.421 0.017 RESID 245 (K): N 124.215 124.215 121.725 2.490 RESID 245 (K): HA 3.962 3.962 4.231 -0.269 RESID 245 (K): C 175.679 175.679 176.006 -0.327 RESID 245 (K): CA 56.413 56.413 56.353 0.060 RESID 245 (K): CB 32.847 32.847 33.550 -0.703 RESID 245 (K): H 8.318 8.318 8.599 -0.281 RESID 246 (R): N 127.327 127.327 117.976 9.351 RESID 246 (R): HA 4.221 4.221 4.607 -0.386 RESID 246 (R): CA 56.279 56.279 56.167 0.112 RESID 246 (R): CB 32.987 32.987 34.858 -1.871 RESID 246 (R): H 9.248 9.248 8.695 0.553 RESID 249 (C): HA 4.260 4.260 4.385 -0.125 RESID 249 (C): CA 55.886 55.886 56.733 -0.847 RESID 249 (C): CB 34.146 34.146 29.537 4.609 RESID 250 (A): HA 3.926 3.926 4.124 -0.198 RESID 250 (A): CA 54.344 54.344 54.308 0.036 RESID 250 (A): CB 18.342 18.342 18.680 -0.338 RESID 251 (Y): N 110.618 110.618 111.381 -0.763 RESID 251 (Y): HA 4.489 4.489 4.784 -0.295 RESID 251 (Y): C 175.286 175.286 174.938 0.348 RESID 251 (Y): CA 56.137 56.137 55.407 0.730 RESID 251 (Y): CB 37.203 37.203 38.138 -0.935 RESID 251 (Y): H 7.037 7.037 7.038 -0.001 RESID 252 (D): N 121.835 121.835 122.351 -0.516 RESID 252 (D): HA 4.763 4.763 4.927 -0.164 RESID 252 (D): CA 52.351 52.351 53.787 -1.436 RESID 252 (D): CB 39.995 39.995 41.160 -1.165 RESID 252 (D): H 7.339 7.339 7.635 -0.296 RESID 253 (K): N 123.177 123.177 120.612 2.565 RESID 253 (K): HA 4.270 4.270 4.253 0.017 RESID 253 (K): C 177.724 177.724 177.740 -0.016 RESID 253 (K): CA 57.036 57.036 58.000 -0.964 RESID 253 (K): H 8.396 8.396 8.524 -0.128 RESID 254 (T): N 108.317 108.317 110.246 -1.929 RESID 254 (T): HA 4.517 4.517 4.380 0.137 RESID 254 (T): C 174.012 174.012 173.612 0.400 RESID 254 (T): CA 61.036 61.036 60.914 0.122 RESID 254 (T): CB 69.307 69.307 68.572 0.735 RESID 254 (T): H 8.217 8.217 8.278 -0.061 RESID 255 (A): N 124.762 124.762 125.114 -0.352 RESID 255 (A): HA 4.524 4.524 4.513 0.011 RESID 255 (A): C 176.630 176.630 176.620 0.010 RESID 255 (A): CA 51.352 51.352 51.021 0.331 RESID 255 (A): CB 20.135 20.135 19.295 0.840 RESID 255 (A): H 7.096 7.096 7.327 -0.231 RESID 256 (L): N 124.379 124.379 125.892 -1.513 RESID 256 (L): HA 4.328 4.328 4.320 0.008 RESID 256 (L): C 176.007 176.007 175.446 0.561 RESID 256 (L): CA 53.502 53.502 54.931 -1.429 RESID 256 (L): CB 44.665 44.665 43.538 1.127 RESID 256 (L): H 8.889 8.889 7.737 1.152 RESID 257 (A): N 129.619 129.619 126.601 3.018 RESID 257 (A): HA 4.445 4.445 4.784 -0.339 RESID 257 (A): C 176.813 176.813 176.308 0.505 RESID 257 (A): CA 51.179 51.179 50.978 0.201 RESID 257 (A): CB 18.973 18.973 19.835 -0.863 RESID 257 (A): H 8.529 8.529 8.329 0.200 RESID 258 (L): N 119.300 119.300 123.129 -3.829 RESID 258 (L): HA 4.782 4.782 4.613 0.169 RESID 258 (L): CA 53.259 53.259 54.118 -0.859 RESID 258 (L): CB 45.972 45.972 46.102 -0.130 RESID 258 (L): H 8.505 8.505 8.542 -0.037 RESID 259 (E): N 123.919 123.919 119.642 4.277 RESID 259 (E): HA 4.516 4.516 4.621 -0.105 RESID 259 (E): C 175.795 175.795 175.199 0.596 RESID 259 (E): CA 52.896 52.896 53.802 -0.906 RESID 259 (E): H 8.943 8.943 8.393 0.550 RESID 260 (V): N 122.122 122.122 120.234 1.888 RESID 260 (V): HA 2.923 2.923 4.332 -1.409 RESID 260 (V): C 177.964 177.964 177.735 0.229 RESID 260 (V): CA 65.417 65.417 63.699 1.718 RESID 260 (V): CB 30.668 30.668 30.703 -0.035 RESID 260 (V): H 8.956 8.956 8.416 0.540 RESID 261 (G): N 116.009 116.009 117.247 -1.238 RESID 261 (G): C 176.288 176.288 173.946 2.342 RESID 261 (G): CA 44.210 44.210 44.636 -0.426 RESID 261 (G): H 8.799 8.799 9.052 -0.253 RESID 262 (D): N 121.945 121.945 121.632 0.313 RESID 262 (D): HA 4.423 4.423 4.917 -0.494 RESID 262 (D): C 175.381 175.381 174.993 0.388 RESID 262 (D): CA 55.243 55.243 53.990 1.253 RESID 262 (D): CB 41.819 41.819 42.270 -0.451 RESID 262 (D): H 8.180 8.180 7.706 0.474 RESID 263 (I): N 121.452 121.452 123.496 -2.044 RESID 263 (I): HA 4.707 4.707 4.630 0.077 RESID 263 (I): C 174.996 174.996 176.059 -1.063 RESID 263 (I): CA 59.289 59.289 59.105 0.184 RESID 263 (I): CB 36.987 36.987 37.496 -0.509 RESID 263 (I): H 8.460 8.460 8.564 -0.104 RESID 264 (V): N 128.756 128.756 129.606 -0.850 RESID 264 (V): HA 4.309 4.309 4.042 0.267 RESID 264 (V): C 175.486 175.486 175.082 0.404 RESID 264 (V): CA 59.091 59.091 61.243 -2.152 RESID 264 (V): CB 34.541 34.541 31.052 3.489 RESID 264 (V): H 9.479 9.479 9.175 0.304 RESID 265 (K): N 128.101 128.101 130.557 -2.456 RESID 265 (K): HA 4.342 4.342 4.548 -0.206 RESID 265 (K): C 175.531 175.531 175.494 0.037 RESID 265 (K): CA 55.620 55.620 55.719 -0.099 RESID 265 (K): CB 33.149 33.149 32.388 0.761 RESID 265 (K): H 8.715 8.715 8.665 0.050 RESID 266 (V): N 129.537 129.537 128.598 0.939 RESID 266 (V): HA 4.333 4.333 4.663 -0.330 RESID 266 (V): C 176.166 176.166 174.862 1.304 RESID 266 (V): CA 63.339 63.339 60.989 2.350 RESID 266 (V): CB 30.712 30.712 33.591 -2.879 RESID 266 (V): H 9.073 9.073 8.731 0.342 RESID 267 (T): N 120.020 120.020 121.904 -1.884 RESID 267 (T): HA 4.189 4.189 4.403 -0.214 RESID 267 (T): C 176.054 176.054 175.180 0.874 RESID 267 (T): CA 62.204 62.204 62.800 -0.596 RESID 267 (T): CB 68.200 68.200 69.288 -1.088 RESID 267 (T): H 9.130 9.130 8.285 0.845 RESID 268 (R): N 120.839 120.839 123.059 -2.220 RESID 268 (R): HA 4.236 4.236 4.558 -0.322 RESID 268 (R): CA 56.321 56.321 55.009 1.312 RESID 268 (R): CB 33.049 33.049 32.240 0.809 RESID 268 (R): H 7.631 7.631 7.461 0.170 RESID 269 (M): N 125.443 125.443 125.134 0.309 RESID 269 (M): C 174.392 174.392 174.379 0.013 RESID 269 (M): H 8.532 8.532 8.512 0.020 RESID 270 (N): N 119.125 119.125 122.011 -2.886 RESID 270 (N): HA 4.546 4.546 4.957 -0.411 RESID 270 (N): C 172.133 172.133 176.569 -4.436 RESID 270 (N): CA 53.639 53.639 52.609 1.030 RESID 270 (N): CB 39.845 39.845 39.675 0.171 RESID 270 (N): H 6.631 6.631 8.848 -2.217 RESID 271 (I): N 122.532 122.532 119.194 3.338 RESID 271 (I): HA 4.417 4.417 4.146 0.271 RESID 271 (I): CA 63.348 63.348 62.736 0.612 RESID 271 (I): CB 38.198 38.198 36.442 1.756 RESID 271 (I): H 8.565 8.565 8.576 -0.011 RESID 272 (N): HA 4.527 4.527 4.715 -0.188 RESID 272 (N): C 176.259 176.259 176.428 -0.169 RESID 272 (N): CA 53.225 53.225 53.430 -0.205 RESID 272 (N): CB 37.565 37.565 39.631 -2.066 RESID 273 (G): N 107.043 107.043 108.740 -1.697 RESID 273 (G): C 173.216 173.216 172.474 0.742 RESID 273 (G): CA 45.299 45.299 44.977 0.322 RESID 273 (G): H 8.086 8.086 7.884 0.202 RESID 274 (Q): N 120.624 120.624 120.693 -0.069 RESID 274 (Q): HA 4.551 4.551 4.348 0.203 RESID 274 (Q): C 175.039 175.039 175.230 -0.191 RESID 274 (Q): CA 54.556 54.556 54.544 0.012 RESID 274 (Q): CB 33.698 33.698 29.227 4.471 RESID 274 (Q): H 8.045 8.045 8.078 -0.033 RESID 275 (W): N 125.596 125.596 124.683 0.913 RESID 275 (W): HA 4.588 4.588 4.660 -0.072 RESID 275 (W): C 172.832 172.832 175.705 -2.873 RESID 275 (W): CA 55.296 55.296 54.362 0.934 RESID 275 (W): CB 31.393 31.393 30.276 1.117 RESID 275 (W): H 8.484 8.484 8.107 0.377 RESID 276 (E): N 119.012 119.012 120.809 -1.797 RESID 276 (E): HA 5.190 5.190 5.005 0.185 RESID 276 (E): C 176.553 176.553 176.362 0.191 RESID 276 (E): CA 54.288 54.288 55.532 -1.244 RESID 276 (E): CB 32.851 32.851 30.564 2.287 RESID 276 (E): H 8.643 8.643 8.801 -0.158 RESID 277 (G): N 111.364 111.364 112.827 -1.463 RESID 277 (G): C 170.707 170.707 172.694 -1.987 RESID 277 (G): CA 46.723 46.723 43.930 2.793 RESID 277 (G): H 9.072 9.072 9.081 -0.009 RESID 278 (E): N 117.733 117.733 122.228 -4.495 RESID 278 (E): HA 5.748 5.748 4.853 0.895 RESID 278 (E): C 176.051 176.051 175.060 0.991 RESID 278 (E): CA 53.620 53.620 55.719 -2.099 RESID 278 (E): CB 33.742 33.742 31.448 2.294 RESID 278 (E): H 8.810 8.810 8.298 0.512 RESID 279 (V): N 123.834 123.834 123.926 -0.092 RESID 279 (V): HA 4.404 4.404 4.395 0.009 RESID 279 (V): C 175.289 175.289 175.834 -0.545 RESID 279 (V): CA 61.166 61.166 60.721 0.445 RESID 279 (V): CB 34.123 34.123 35.132 -1.009 RESID 279 (V): H 8.887 8.887 8.915 -0.028 RESID 280 (N): N 126.025 126.025 126.176 -0.151 RESID 280 (N): HA 4.435 4.435 4.430 0.005 RESID 280 (N): C 175.205 175.205 175.655 -0.450 RESID 280 (N): CA 45.615 45.615 53.777 -8.162 RESID 280 (N): CB 37.386 37.386 37.449 -0.063 RESID 280 (N): H 9.322 9.322 9.266 0.056 RESID 281 (G): N 104.588 104.588 103.135 1.453 RESID 281 (G): C 173.944 173.944 173.548 0.396 RESID 281 (G): CA 45.224 45.224 44.975 0.249 RESID 281 (G): H 8.768 8.768 8.296 0.472 RESID 282 (R): N 122.567 122.567 122.690 -0.123 RESID 282 (R): HA 4.559 4.559 4.689 -0.130 RESID 282 (R): C 174.350 174.350 174.163 0.187 RESID 282 (R): CA 54.933 54.933 54.469 0.464 RESID 282 (R): CB 31.765 31.765 32.634 -0.869 RESID 282 (R): H 8.149 8.149 7.955 0.194 RESID 283 (K): N 121.565 121.565 125.787 -4.222 RESID 283 (K): HA 5.584 5.584 5.614 -0.030 RESID 283 (K): CA 54.143 54.143 54.671 -0.528 RESID 283 (K): CB 36.040 36.040 34.964 1.076 RESID 283 (K): H 8.424 8.424 8.558 -0.134 RESID 284 (G): C 173.006 173.006 172.203 0.803 RESID 284 (G): CA 45.886 45.886 45.396 0.490 RESID 285 (L): N 119.673 119.673 121.211 -1.538 RESID 285 (L): HA 5.718 5.718 5.683 0.035 RESID 285 (L): C 178.657 178.657 176.489 2.168 RESID 285 (L): CA 53.656 53.656 54.154 -0.498 RESID 285 (L): CB 44.813 44.813 43.506 1.307 RESID 285 (L): H 8.734 8.734 8.860 -0.126 RESID 286 (F): N 118.785 118.785 120.025 -1.240 RESID 286 (F): HA 4.521 4.521 5.263 -0.742 RESID 286 (F): CA 57.592 57.592 54.634 2.958 RESID 286 (F): CB 40.669 40.669 40.011 0.658 RESID 286 (F): H 9.120 9.120 8.838 0.282 RESID 287 (P): HA 4.385 4.385 4.580 -0.195 RESID 287 (P): CA 62.814 62.814 61.935 0.879 RESID 287 (P): CB 32.133 32.133 32.146 -0.013 RESID 288 (F): C 174.837 174.837 176.291 -1.454 RESID 288 (F): CA 59.020 59.020 59.510 -0.490 RESID 288 (F): CB 34.987 34.987 37.633 -2.646 RESID 289 (T): N 107.865 107.865 116.904 -9.039 RESID 289 (T): HA 3.589 3.589 3.714 -0.125 RESID 289 (T): C 176.125 176.125 175.797 0.328 RESID 289 (T): CA 62.243 62.243 66.694 -4.451 RESID 289 (T): CB 69.365 69.365 68.109 1.256 RESID 289 (T): H 6.453 6.453 7.804 -1.351 RESID 290 (H): N 119.462 119.462 114.762 4.700 RESID 290 (H): HA 4.196 4.196 4.777 -0.581 RESID 290 (H): C 175.165 175.165 173.592 1.573 RESID 290 (H): CA 57.635 57.635 53.839 3.796 RESID 290 (H): CB 29.840 29.840 30.061 -0.221 RESID 290 (H): H 7.835 7.835 7.975 -0.140 RESID 291 (V): N 110.050 110.050 113.220 -3.170 RESID 291 (V): HA 5.445 5.445 5.327 0.118 RESID 291 (V): C 173.386 173.386 174.760 -1.374 RESID 291 (V): CA 57.794 57.794 59.194 -1.400 RESID 291 (V): CB 35.784 35.784 35.555 0.229 RESID 291 (V): H 7.562 7.562 7.138 0.424 RESID 292 (K): N 119.445 119.445 122.132 -2.687 RESID 292 (K): HA 4.857 4.857 4.916 -0.059 RESID 292 (K): C 176.512 176.512 175.573 0.939 RESID 292 (K): CA 54.647 54.647 53.724 0.923 RESID 292 (K): CB 35.665 35.665 36.436 -0.771 RESID 292 (K): H 8.753 8.753 8.148 0.605 RESID 293 (I): N 128.707 128.707 123.936 4.771 RESID 293 (I): HA 4.509 4.509 4.815 -0.306 RESID 293 (I): C 175.666 175.666 176.775 -1.109 RESID 293 (I): CA 62.563 62.563 62.217 0.346 RESID 293 (I): CB 38.076 38.076 38.870 -0.794 RESID 293 (I): H 9.107 9.107 8.809 0.298 RESID 294 (F): N 126.638 126.638 125.245 1.393 RESID 294 (F): HA 4.898 4.898 4.844 0.054 RESID 294 (F): C 175.838 175.838 173.340 2.498 RESID 294 (F): CA 56.335 56.335 56.119 0.216 RESID 294 (F): CB 41.196 41.196 40.683 0.513 RESID 294 (F): H 8.716 8.716 8.306 0.410 RESID 295 (D): N 122.961 122.961 121.429 1.532 RESID 295 (D): HA 5.003 5.003 4.859 0.144 RESID 295 (D): CA 50.602 50.602 51.737 -1.135 RESID 295 (D): CB 40.754 40.754 41.174 -0.420 RESID 295 (D): H 8.418 8.418 8.480 -0.062 RESID 296 (P): HA 4.524 4.524 4.200 0.324 RESID 296 (P): C 176.807 176.807 176.834 -0.027 RESID 296 (P): CA 62.987 62.987 64.061 -1.074 RESID 296 (P): CB 32.033 32.033 31.933 0.100 RESID 297 (Q): N 120.729 120.729 118.527 2.202 RESID 297 (Q): HA 4.274 4.274 4.442 -0.168 RESID 297 (Q): CA 56.427 56.427 54.724 1.703 RESID 297 (Q): CB 28.819 28.819 27.230 1.589 RESID 297 (Q): H 8.551 8.551 8.068 0.483 RESID 299 (P): C 176.936 176.936 177.975 -1.039 RESID 299 (P): CA 63.406 63.406 65.335 -1.929 RESID 299 (P): CB 31.421 31.421 31.902 -0.481 RESID 300 (D): N 119.609 119.609 115.600 4.009 RESID 300 (D): C 176.344 176.344 177.387 -1.043 RESID 300 (D): CA 54.178 54.178 56.353 -2.175 RESID 300 (D): CB 40.661 40.661 40.130 0.531 RESID 300 (D): H 8.239 8.239 8.746 -0.507 RESID 301 (E): N 120.462 120.462 118.092 2.370 RESID 301 (E): CA 56.188 56.188 57.251 -1.063 RESID 301 (E): CB 29.507 29.507 30.124 -0.617 RESID 301 (E): H 8.084 8.084 7.721 0.363 N HA C CA CB H RESID 3 (S): ----- 0.288 -1.016 -1.289 0.595 ----- RESID 4 (A): -0.876 0.118 ----- 0.232 1.337 0.132 RESID 5 (R): -3.311 -0.151 1.113 0.720 -0.444 0.498 RESID 6 (F): -5.322 -0.018 -1.734 1.095 -0.599 -0.151 RESID 7 (D): -0.418 0.071 ----- -1.379 -0.630 0.327 RESID 8 (S): ----- -0.446 -0.649 1.661 -1.058 ----- RESID 9 (S): -0.470 -0.145 1.618 1.559 0.394 -0.307 RESID 10 (D): -1.942 0.126 -2.624 -1.584 -1.322 -0.297 RESID 11 (R): -0.404 -0.924 -0.698 -0.193 13.894 -0.291 RESID 12 (S): 0.223 0.535 0.502 1.307 0.359 -0.254 RESID 13 (A): 0.235 -0.255 0.655 0.036 -0.391 -0.268 RESID 14 (W): -4.349 0.147 -0.417 0.090 1.871 -0.450 RESID 15 (Y): -2.130 0.398 0.061 -1.222 -2.001 0.332 RESID 16 (M): -0.300 -0.023 ----- -0.287 9.038 0.104 RESID 17 (G): ----- ----- ----- 0.277 ----- ----- RESID 18 (P): ----- 0.232 0.459 0.280 -1.163 ----- RESID 19 (V): 3.041 -0.305 0.908 1.921 -2.274 -0.086 RESID 20 (S): 6.235 -0.503 ----- 0.919 -0.314 0.493 RESID 21 (R): 0.853 -0.529 -0.013 -0.472 0.239 0.430 RESID 22 (Q): -1.549 -0.097 ----- -0.356 1.466 -0.331 RESID 23 (E): 2.513 0.027 0.269 0.122 2.753 -0.434 RESID 24 (A): 0.337 -0.154 -0.591 0.107 -0.388 0.357 RESID 25 (Q): -1.129 -0.117 -1.276 1.119 0.599 0.466 RESID 26 (T): -0.178 -0.267 -0.069 2.004 0.096 0.386 RESID 27 (R): -0.100 -0.258 1.088 0.782 -0.455 0.448 RESID 28 (L): -1.706 -0.242 1.478 1.528 1.936 0.225 RESID 29 (Q): 0.382 -0.362 1.487 1.911 0.448 0.813 RESID 30 (G): 4.657 ----- 1.042 -0.639 ----- 0.363 RESID 31 (Q): -0.252 0.339 1.620 -4.563 0.084 -0.470 RESID 32 (R): 7.243 -0.929 -0.149 2.735 -2.316 1.069 RESID 33 (H): -1.760 -0.073 0.588 -0.811 -0.906 -0.235 RESID 34 (G): -3.332 ----- 3.054 1.181 ----- 0.217 RESID 35 (M): 1.643 0.022 0.023 0.238 -1.517 0.714 RESID 36 (F): 1.675 0.364 -0.635 0.929 2.683 0.459 RESID 37 (L): -0.608 -0.562 -0.742 0.553 -0.698 0.169 RESID 38 (V): -0.923 0.759 -1.690 -0.483 0.239 0.454 RESID 39 (R): -1.808 0.367 1.080 -0.669 1.715 1.107 RESID 40 (D): 2.406 -0.279 0.461 0.562 -1.740 -0.214 RESID 41 (S): -6.152 -0.058 ----- -0.754 -0.019 -0.652 RESID 42 (S): 3.223 -0.028 ----- 0.461 0.648 1.484 RESID 43 (T): ----- -0.094 ----- 0.593 -0.155 ----- RESID 44 (C): ----- 0.134 ----- -4.249 11.097 ----- RESID 45 (P): ----- -0.148 1.206 -0.407 0.379 ----- RESID 46 (G): 1.500 ----- 0.744 0.485 ----- 0.124 RESID 47 (D): -0.138 0.615 1.568 -0.845 -0.477 0.356 RESID 48 (Y): 2.523 0.189 -1.891 0.314 0.569 -0.094 RESID 49 (V): -0.392 0.264 -0.231 -0.711 1.230 0.931 RESID 50 (L): -1.768 -0.027 -0.275 -0.335 1.556 0.206 RESID 51 (S): 2.708 0.687 -0.386 1.651 0.871 0.274 RESID 52 (V): -2.906 0.544 -0.043 -1.466 1.312 0.351 RESID 53 (S): -0.196 -0.003 1.078 0.076 -0.255 -0.301 RESID 54 (E): 5.555 -0.341 0.296 1.540 -0.749 0.749 RESID 55 (N): 6.674 0.353 -0.590 1.166 0.835 0.461 RESID 56 (S): 3.382 0.177 0.374 0.034 -0.031 2.237 RESID 57 (R): 3.404 0.727 1.250 -0.326 0.186 -0.272 RESID 58 (V): -0.960 0.148 -0.602 -0.881 3.132 0.031 RESID 59 (S): 0.588 0.073 -1.139 -1.106 2.479 0.458 RESID 60 (H): -4.816 0.232 0.348 -0.775 3.112 -0.369 RESID 61 (Y): -0.668 -0.100 ----- 0.283 1.938 0.187 RESID 62 (I): ----- 0.009 -0.872 0.240 -0.533 ----- RESID 63 (I): -0.312 0.280 1.155 -0.553 0.640 0.613 RESID 64 (N): -4.071 -0.542 0.443 0.942 1.198 0.447 RESID 65 (S): 2.629 -0.178 -0.225 0.442 0.306 0.015 RESID 66 (L): -1.432 -0.007 ----- -0.109 -0.095 -0.327 RESID 68 (N): ----- -0.312 -0.345 0.581 -0.881 ----- RESID 69 (R): -4.996 0.031 ----- 0.177 -1.590 0.500 RESID 70 (R): 3.051 -0.477 0.905 1.854 -0.879 -0.650 RESID 71 (F): -0.290 -0.360 -0.988 2.057 0.343 0.393 RESID 72 (K): -0.185 0.437 -1.236 -0.585 1.876 0.627 RESID 73 (I): -3.396 -0.144 -0.935 -1.170 2.050 -0.016 RESID 74 (G): -0.861 ----- 0.589 1.688 ----- 0.221 RESID 75 (D): 9.972 0.498 1.126 -1.950 0.705 0.179 RESID 76 (Q): 1.231 ----- -0.644 -0.524 0.634 0.714 RESID 77 (E): -2.523 ----- 0.621 -0.448 2.626 -0.494 RESID 78 (F): -4.880 -0.060 -0.353 0.716 3.394 0.764 RESID 79 (D): -0.071 0.050 -1.714 -0.722 0.694 0.590 RESID 80 (H): -5.060 -0.174 -1.588 -0.778 0.547 -0.206 RESID 81 (L): -0.939 -0.349 ----- -1.379 -0.305 -0.329 RESID 82 (P): ----- -0.322 -1.069 2.366 0.087 ----- RESID 83 (A): 4.959 -0.333 0.943 1.164 -0.988 0.703 RESID 84 (L): 4.979 -1.000 -0.487 1.222 1.701 -0.367 RESID 85 (L): -1.379 -0.343 -0.414 -0.179 0.180 0.111 RESID 86 (E): -2.770 -0.422 1.461 0.473 0.385 0.626 RESID 87 (F): -0.373 0.002 2.135 1.431 1.107 0.226 RESID 88 (Y): 0.184 0.781 -2.115 2.645 -0.396 -0.371 RESID 89 (K): -0.798 0.384 1.892 1.589 1.785 0.076 RESID 90 (I): -0.294 -0.010 -1.408 -1.098 1.820 -0.720 RESID 91 (H): -1.121 0.070 -2.085 -1.488 -1.292 0.200 RESID 92 (Y): 0.990 -0.132 1.740 0.150 3.563 0.630 RESID 93 (L): 3.807 0.437 -2.004 -0.923 -2.989 -0.250 RESID 94 (D): 2.425 0.286 -0.874 1.770 1.239 1.121 RESID 95 (T): -8.931 -0.146 0.569 -1.385 1.777 0.392 RESID 96 (T): 2.045 0.222 -0.144 0.975 1.313 0.522 RESID 97 (T): 1.041 0.731 1.293 0.531 -0.011 -0.936 RESID 98 (L): -5.234 0.106 1.289 4.200 0.526 0.912 RESID 99 (I): -0.187 0.153 -0.776 0.533 1.158 0.840 RESID 100 (E): -0.698 ----- ----- -0.606 0.156 -0.371 RESID 101 (P): ----- 1.083 0.159 -8.465 -0.625 ----- RESID 102 (A): 3.885 0.156 ----- 0.399 -0.559 0.222 RESID 103 (P): ----- -0.133 ----- -0.361 -0.142 ----- RESID 104 (R): ----- -0.219 ----- -1.721 ----- ----- RESID 106 (P): ----- ----- -1.385 -5.283 1.127 ----- RESID 107 (S): 2.041 ----- ----- 2.708 0.715 0.121 RESID 109 (P): ----- ----- 0.600 -1.640 -0.849 ----- RESID 110 (M): 5.147 ----- 2.161 0.479 -2.909 1.089 RESID 111 (G): 1.710 ----- 2.921 0.097 ----- -0.231 RESID 112 (S): -0.360 ----- ----- -1.697 -0.603 0.196 RESID 113 (V): ----- ----- 0.394 ----- ----- ----- RESID 114 (S): -5.074 ----- -0.081 0.396 0.090 -0.186 RESID 115 (A): -0.130 ----- ----- 2.209 -1.463 0.160 RESID 119 (P): ----- ----- 1.010 ----- ----- ----- RESID 120 (T): -3.827 ----- 1.141 -1.104 -0.752 -0.672 RESID 121 (A): -1.668 ----- ----- 1.801 -2.158 0.123 RESID 122 (E): ----- ----- 0.682 ----- ----- ----- RESID 123 (D): 1.928 ----- 0.764 1.062 -1.113 -0.116 RESID 124 (N): 0.984 ----- 0.814 -0.141 -1.888 -0.107 RESID 125 (L): 0.701 ----- -0.121 -0.745 -1.402 -0.371 RESID 126 (E): 4.450 ----- -1.333 -3.737 1.875 -0.017 RESID 127 (Y): 2.543 ----- 1.621 -0.770 2.196 0.549 RESID 128 (V): -12.574 ----- -1.160 -2.633 -0.198 0.154 RESID 129 (R): -3.785 ----- 1.326 -1.608 0.306 0.802 RESID 130 (T): 4.921 ----- ----- -0.155 -1.439 -0.295 RESID 131 (L): 0.221 ----- -1.411 -0.294 0.695 0.678 RESID 132 (Y): -6.938 ----- -1.563 -4.620 2.034 -0.645 RESID 133 (D): -2.026 ----- 1.572 -1.005 1.083 -0.125 RESID 134 (F): -2.631 ----- ----- -2.154 -0.267 2.151 RESID 136 (G): ----- ----- -3.172 ----- ----- ----- RESID 137 (N): 3.691 ----- 0.907 -9.606 ----- 1.270 RESID 138 (D): 2.491 ----- 2.103 0.188 ----- -0.171 RESID 139 (A): 3.235 ----- -0.453 0.537 -1.525 0.038 RESID 140 (E): -2.312 ----- 1.995 -0.556 -1.962 0.191 RESID 141 (D): 2.618 ----- 1.215 1.174 -1.605 -0.278 RESID 142 (L): 0.994 ----- ----- -1.812 -1.486 1.164 RESID 143 (P): ----- ----- 2.271 ----- ----- ----- RESID 144 (F): -5.712 ----- 0.156 0.348 -0.327 1.286 RESID 145 (K): 1.736 ----- -0.042 -1.122 -1.658 0.510 RESID 146 (K): 3.707 ----- ----- 2.158 0.765 0.515 RESID 147 (G): ----- ----- 0.683 ----- ----- ----- RESID 148 (E): 2.370 ----- -0.227 3.285 1.137 0.077 RESID 149 (I): 0.218 ----- 1.914 -1.340 -2.760 -0.020 RESID 150 (L): 1.728 ----- ----- -0.748 -1.519 -0.125 RESID 151 (V): ----- ----- -0.245 ----- ----- ----- RESID 152 (I): -3.554 ----- ----- -1.822 -0.600 -0.161 RESID 153 (I): -1.874 ----- 1.208 ----- ----- ----- RESID 154 (E): -1.537 ----- -0.629 0.254 0.045 -0.370 RESID 155 (K): -3.685 ----- ----- 0.284 -0.465 0.063 RESID 157 (E): ----- ----- -0.845 -0.519 0.927 ----- RESID 158 (E): -1.600 ----- 1.836 1.848 -0.635 -0.183 RESID 159 (Q): -5.951 ----- -0.193 -1.333 -1.204 0.247 RESID 160 (W): 0.737 ----- -1.370 -0.319 -0.970 -0.910 RESID 161 (W): -0.446 ----- -0.995 -3.357 0.127 -1.006 RESID 162 (S): -4.116 ----- 0.850 -1.278 0.735 -0.221 RESID 163 (A): 2.421 ----- ----- 0.137 3.179 0.550 RESID 164 (R): -2.824 ----- 0.049 -1.392 3.534 0.274 RESID 165 (N): 0.446 ----- 1.375 -2.482 -0.233 -0.078 RESID 166 (K): -2.565 ----- 0.247 -0.342 -1.299 0.137 RESID 167 (D): 1.601 ----- -0.337 -0.772 0.436 -0.507 RESID 168 (G): -0.258 ----- 0.412 -0.459 ----- -0.043 RESID 169 (R): 4.630 ----- ----- 1.453 -2.948 0.175 RESID 170 (V): ----- ----- 3.034 ----- ----- ----- RESID 171 (G): -0.809 ----- -1.173 0.576 ----- 0.424 RESID 172 (M): -2.518 ----- 1.261 -1.015 -2.444 0.378 RESID 173 (I): -4.994 ----- ----- -1.721 -0.052 0.307 RESID 174 (P): ----- ----- -0.997 4.753 -1.382 ----- RESID 175 (V): 3.502 ----- ----- -8.522 ----- -0.991 RESID 176 (P): ----- ----- -0.754 ----- ----- ----- RESID 177 (Y): 0.079 ----- -0.633 -0.206 -0.938 0.210 RESID 178 (V): -2.740 ----- -2.316 -1.268 0.729 0.332 RESID 179 (E): -1.640 ----- 0.282 -2.796 2.007 0.443 RESID 180 (K): 2.724 ----- -1.106 0.280 -1.047 0.790 RESID 181 (L): -1.195 ----- -1.624 -3.034 -0.791 -0.523 RESID 182 (V): 10.576 ----- 1.229 -0.644 2.182 0.113 RESID 183 (R): 4.182 ----- ----- 1.869 -1.607 0.665 RESID 184 (S): ----- ----- 0.499 ----- ----- ----- RESID 185 (S): 0.184 ----- ----- 3.675 5.609 -0.371 RESID 190 (H): ----- ----- 2.523 -2.000 4.950 ----- RESID 191 (G): -2.629 ----- -1.346 -0.169 ----- 0.645 RESID 192 (N): -0.735 -0.407 0.858 4.912 ----- -0.841 RESID 193 (R): 3.349 ----- ----- ----- ----- 0.752 RESID 197 (S): ----- -0.115 0.426 -1.129 0.564 ----- RESID 198 (Y): -3.975 -0.012 0.550 -0.280 -1.443 -0.215 RESID 199 (G): 1.535 ----- 0.017 0.117 ----- -0.039 RESID 200 (I): 0.310 ----- ----- -0.160 -1.051 -0.457 RESID 201 (P): ----- ----- 0.045 -9.497 -3.260 ----- RESID 202 (E): 8.227 ----- ----- 6.610 2.132 -0.076 RESID 203 (P): ----- ----- ----- -0.766 -0.670 ----- RESID 204 (A): -2.927 0.109 ----- -0.933 2.142 -0.108 RESID 205 (H): 1.076 ----- -1.110 ----- ----- -0.250 RESID 206 (A): 3.377 -0.216 ----- -11.419 -0.276 0.191 RESID 207 (Y): -1.310 0.072 ----- -3.783 3.738 0.342 RESID 208 (A): ----- 0.164 1.139 0.014 0.401 ----- RESID 209 (Q): -3.695 ----- ----- 7.825 3.055 -0.153 RESID 210 (P): ----- 0.159 ----- -1.244 ----- ----- RESID 211 (Q): ----- 0.284 ----- -0.311 1.562 ----- RESID 212 (T): ----- ----- 1.948 ----- 1.394 ----- RESID 213 (T): -16.172 ----- ----- -0.510 -0.052 -0.387 RESID 214 (T): -0.593 ----- ----- -4.391 1.674 -0.406 RESID 215 (P): ----- -0.114 -0.339 0.401 0.684 ----- RESID 216 (L): -5.159 ----- ----- 0.013 -1.362 -0.090 RESID 217 (P): ----- -0.285 0.617 0.257 0.354 ----- RESID 218 (A): -3.353 -0.071 0.603 -0.326 -0.612 -0.365 RESID 219 (V): 2.142 -0.102 ----- 0.368 0.483 0.564 RESID 220 (S): -3.485 -0.204 ----- -0.426 0.487 -0.485 RESID 221 (G): -0.616 ----- 0.468 0.715 ----- 0.231 RESID 222 (S): 1.890 0.251 ----- -2.245 1.087 -0.134 RESID 223 (P): ----- 0.049 ----- -0.360 0.050 ----- RESID 224 (G): 1.713 ----- -0.177 -0.513 ----- 0.103 RESID 225 (A): -2.421 ----- 0.912 0.359 -1.041 0.024 RESID 226 (A): -1.297 -0.339 -0.046 1.886 -0.995 -0.164 RESID 227 (I): 1.598 0.156 -0.751 -1.685 2.133 -0.554 RESID 228 (T): -5.157 -0.312 ----- -6.387 2.740 -0.805 RESID 229 (P): ----- 0.296 ----- -0.959 3.008 ----- RESID 230 (L): -2.404 ----- ----- 0.323 -1.633 0.700 RESID 231 (P): ----- 0.055 0.077 -1.398 -0.945 ----- RESID 232 (S): 2.183 -0.215 ----- 0.435 0.284 0.137 RESID 233 (T): 1.810 -0.119 2.712 0.145 -1.508 0.230 RESID 234 (Q): -0.338 0.272 1.064 0.173 -0.039 -0.406 RESID 235 (N): 1.737 -0.166 0.132 1.204 -1.687 0.502 RESID 236 (G): 4.239 ----- ----- -1.078 ----- -0.127 RESID 237 (P): ----- -0.034 0.111 0.201 -3.958 ----- RESID 238 (V): -3.056 0.384 -1.016 -1.063 6.223 0.147 RESID 239 (F): -1.327 0.092 -0.661 0.803 1.261 0.386 RESID 240 (A): -5.346 0.034 -1.105 -0.570 1.174 0.508 RESID 241 (K): -3.605 0.531 0.839 -1.628 1.195 0.214 RESID 242 (A): -3.928 0.132 0.717 1.492 0.530 0.440 RESID 243 (I): 0.578 0.284 -1.001 -1.085 1.112 0.769 RESID 244 (Q): 1.551 -0.276 -1.825 -0.083 -1.184 0.017 RESID 245 (K): 2.490 -0.269 -0.327 0.060 -0.703 -0.281 RESID 246 (R): 9.351 -0.386 ----- 0.112 -1.871 0.553 RESID 249 (C): ----- -0.125 ----- -0.847 4.609 ----- RESID 250 (A): ----- -0.198 ----- 0.036 -0.338 ----- RESID 251 (Y): -0.763 -0.295 0.348 0.730 -0.935 -0.001 RESID 252 (D): -0.516 -0.164 ----- -1.436 -1.165 -0.296 RESID 253 (K): 2.565 0.017 -0.016 -0.964 ----- -0.128 RESID 254 (T): -1.929 0.137 0.400 0.122 0.735 -0.061 RESID 255 (A): -0.352 0.011 0.010 0.331 0.840 -0.231 RESID 256 (L): -1.513 0.008 0.561 -1.429 1.127 1.152 RESID 257 (A): 3.018 -0.339 0.505 0.201 -0.863 0.200 RESID 258 (L): -3.829 0.169 ----- -0.859 -0.130 -0.037 RESID 259 (E): 4.277 -0.105 0.596 -0.906 ----- 0.550 RESID 260 (V): 1.888 -1.409 0.229 1.718 -0.035 0.540 RESID 261 (G): -1.238 ----- 2.342 -0.426 ----- -0.253 RESID 262 (D): 0.313 -0.494 0.388 1.253 -0.451 0.474 RESID 263 (I): -2.044 0.077 -1.063 0.184 -0.509 -0.104 RESID 264 (V): -0.850 0.267 0.404 -2.152 3.489 0.304 RESID 265 (K): -2.456 -0.206 0.037 -0.099 0.761 0.050 RESID 266 (V): 0.939 -0.330 1.304 2.350 -2.879 0.342 RESID 267 (T): -1.884 -0.214 0.874 -0.596 -1.088 0.845 RESID 268 (R): -2.220 -0.322 ----- 1.312 0.809 0.170 RESID 269 (M): 0.309 ----- 0.013 ----- ----- 0.020 RESID 270 (N): -2.886 -0.411 -4.436 1.030 0.171 -2.217 RESID 271 (I): 3.338 0.271 ----- 0.612 1.756 -0.011 RESID 272 (N): ----- -0.188 -0.169 -0.205 -2.066 ----- RESID 273 (G): -1.697 ----- 0.742 0.322 ----- 0.202 RESID 274 (Q): -0.069 0.203 -0.191 0.012 4.471 -0.033 RESID 275 (W): 0.913 -0.072 -2.873 0.934 1.117 0.377 RESID 276 (E): -1.797 0.185 0.191 -1.244 2.287 -0.158 RESID 277 (G): -1.463 ----- -1.987 2.793 ----- -0.009 RESID 278 (E): -4.495 0.895 0.991 -2.099 2.294 0.512 RESID 279 (V): -0.092 0.009 -0.545 0.445 -1.009 -0.028 RESID 280 (N): -0.151 0.005 -0.450 -8.162 -0.063 0.056 RESID 281 (G): 1.453 ----- 0.396 0.249 ----- 0.472 RESID 282 (R): -0.123 -0.130 0.187 0.464 -0.869 0.194 RESID 283 (K): -4.222 -0.030 ----- -0.528 1.076 -0.134 RESID 284 (G): ----- ----- 0.803 0.490 ----- ----- RESID 285 (L): -1.538 0.035 2.168 -0.498 1.307 -0.126 RESID 286 (F): -1.240 -0.742 ----- 2.958 0.658 0.282 RESID 287 (P): ----- -0.195 ----- 0.879 -0.013 ----- RESID 288 (F): ----- ----- -1.454 -0.490 -2.646 ----- RESID 289 (T): -9.039 -0.125 0.328 -4.451 1.256 -1.351 RESID 290 (H): 4.700 -0.581 1.573 3.796 -0.221 -0.140 RESID 291 (V): -3.170 0.118 -1.374 -1.400 0.229 0.424 RESID 292 (K): -2.687 -0.059 0.939 0.923 -0.771 0.605 RESID 293 (I): 4.771 -0.306 -1.109 0.346 -0.794 0.298 RESID 294 (F): 1.393 0.054 2.498 0.216 0.513 0.410 RESID 295 (D): 1.532 0.144 ----- -1.135 -0.420 -0.062 RESID 296 (P): ----- 0.324 -0.027 -1.074 0.100 ----- RESID 297 (Q): 2.202 -0.168 ----- 1.703 1.589 0.483 RESID 299 (P): ----- ----- -1.039 -1.929 -0.481 ----- RESID 300 (D): 4.009 ----- -1.043 -2.175 0.531 -0.507 RESID 301 (E): 2.370 ----- ----- -1.063 -0.617 0.363 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 232 Average Difference: 0.211 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 198 Average Difference: 0.000 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 211 Average Difference: -0.116 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 2.176 ppm Count: 267 Average Difference: 0.275 +/- 2.163 ppm DATA CS_STAT_INFO CB RMS: 2.054 ppm Count: 242 Average Difference: -0.369 +/- 2.025 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 231 Average Difference: -0.132 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.701 -0.180 RESID 2 (S): CA 58.326 58.326 58.697 -0.371 RESID 2 (S): CB 64.062 64.062 64.132 -0.070 RESID 3 (S): HA 4.465 4.465 4.076 0.389 RESID 3 (S): C 173.887 173.887 174.040 -0.153 RESID 3 (S): CA 58.374 58.374 60.383 -2.009 RESID 3 (S): CB 63.920 63.920 62.260 1.660 RESID 4 (A): N 124.755 124.755 126.538 -1.783 RESID 4 (A): HA 4.547 4.547 4.758 -0.211 RESID 4 (A): CA 52.737 52.737 51.943 0.794 RESID 4 (A): CB 19.636 19.636 18.714 0.922 RESID 4 (A): H 8.244 8.244 8.058 0.186 RESID 5 (R): N 120.383 120.383 127.461 -7.078 RESID 5 (R): HA 4.524 4.524 4.595 -0.071 RESID 5 (R): C 175.611 175.611 174.577 1.034 RESID 5 (R): CA 56.082 56.082 54.523 1.559 RESID 5 (R): CB 30.695 30.695 29.664 1.031 RESID 5 (R): H 8.727 8.727 8.118 0.609 RESID 6 (F): N 115.159 115.159 122.456 -7.297 RESID 6 (F): HA 4.786 4.786 4.844 -0.058 RESID 6 (F): C 172.076 172.076 173.793 -1.717 RESID 6 (F): CA 56.640 56.640 56.319 0.321 RESID 6 (F): CB 40.378 40.378 40.683 -0.305 RESID 6 (F): H 7.536 7.536 7.717 -0.181 RESID 7 (D): N 121.846 121.846 123.409 -1.563 RESID 7 (D): HA 4.846 4.846 4.362 0.484 RESID 7 (D): CA 52.327 52.327 56.344 -4.017 RESID 7 (D): CB 41.298 41.298 41.157 0.140 RESID 7 (D): H 9.062 9.062 8.856 0.206 RESID 8 (S): HA 3.950 3.950 4.259 -0.309 RESID 8 (S): C 174.705 174.705 174.675 0.030 RESID 8 (S): CA 61.937 61.937 60.120 1.817 RESID 8 (S): CB 62.260 62.260 62.592 -0.332 RESID 9 (S): N 114.373 114.373 115.500 -1.127 RESID 9 (S): HA 4.529 4.529 4.852 -0.323 RESID 9 (S): C 175.089 175.089 174.210 0.879 RESID 9 (S): CA 59.851 59.851 59.508 0.343 RESID 9 (S): CB 64.246 64.246 64.204 0.042 RESID 9 (S): H 8.722 8.722 8.042 0.680 RESID 10 (D): N 121.818 121.818 122.386 -0.568 RESID 10 (D): HA 4.730 4.730 4.566 0.164 RESID 10 (D): C 174.455 174.455 177.075 -2.620 RESID 10 (D): CA 52.432 52.432 54.529 -2.097 RESID 10 (D): CB 39.607 39.607 41.136 -1.529 RESID 10 (D): H 7.600 7.600 8.505 -0.905 RESID 11 (R): N 125.238 125.238 126.528 -1.290 RESID 11 (R): HA 1.936 1.936 3.048 -1.112 RESID 11 (R): C 176.916 176.916 176.768 0.148 RESID 11 (R): CA 57.451 57.451 58.060 -0.609 RESID 11 (R): CB 43.014 43.014 29.487 13.527 RESID 11 (R): H 7.739 7.739 8.099 -0.360 RESID 12 (S): N 112.065 112.065 112.139 -0.074 RESID 12 (S): HA 4.695 4.695 4.181 0.514 RESID 12 (S): C 175.092 175.092 174.517 0.575 RESID 12 (S): CA 60.785 60.785 59.865 0.920 RESID 12 (S): CB 62.889 62.889 62.341 0.548 RESID 12 (S): H 7.888 7.888 8.302 -0.414 RESID 13 (A): N 122.249 122.249 122.184 0.065 RESID 13 (A): HA 4.216 4.216 4.294 -0.078 RESID 13 (A): C 178.069 178.069 177.294 0.775 RESID 13 (A): CA 53.562 53.562 53.600 -0.038 RESID 13 (A): CB 19.339 19.339 20.010 -0.671 RESID 13 (A): H 7.418 7.418 7.445 -0.027 RESID 14 (W): N 107.433 107.433 111.867 -4.434 RESID 14 (W): HA 4.785 4.785 4.627 0.158 RESID 14 (W): C 175.286 175.286 175.804 -0.518 RESID 14 (W): CA 55.212 55.212 55.172 0.040 RESID 14 (W): CB 32.776 32.776 31.029 1.747 RESID 14 (W): H 6.273 6.273 6.809 -0.536 RESID 15 (Y): N 122.315 122.315 124.707 -2.392 RESID 15 (Y): HA 5.436 5.436 4.707 0.729 RESID 15 (Y): C 175.325 175.325 174.698 0.627 RESID 15 (Y): CA 56.609 56.609 58.282 -1.673 RESID 15 (Y): CB 36.940 36.940 37.374 -0.434 RESID 15 (Y): H 8.221 8.221 7.558 0.663 RESID 16 (M): N 126.031 126.031 127.937 -1.906 RESID 16 (M): HA 4.462 4.462 4.348 0.114 RESID 16 (M): CA 53.046 53.046 52.940 0.106 RESID 16 (M): CB 41.114 41.114 33.447 7.667 RESID 16 (M): H 8.989 8.989 8.431 0.558 RESID 17 (G): CA 45.803 45.803 45.441 0.362 RESID 18 (P): HA 4.675 4.675 4.546 0.129 RESID 18 (P): C 175.943 175.943 175.926 0.017 RESID 18 (P): CA 63.647 63.647 63.281 0.366 RESID 18 (P): CB 29.276 29.276 30.502 -1.226 RESID 19 (V): N 126.159 126.159 122.127 4.032 RESID 19 (V): HA 4.011 4.011 4.422 -0.411 RESID 19 (V): C 175.812 175.812 174.751 1.061 RESID 19 (V): CA 62.355 62.355 60.487 1.868 RESID 19 (V): CB 33.468 33.468 35.618 -2.150 RESID 19 (V): H 7.851 7.851 7.831 0.020 RESID 20 (S): N 123.950 123.950 114.308 9.642 RESID 20 (S): HA 4.453 4.453 4.886 -0.433 RESID 20 (S): CA 57.631 57.631 56.604 1.027 RESID 20 (S): CB 65.951 65.951 66.007 -0.056 RESID 20 (S): H 8.800 8.800 8.114 0.686 RESID 21 (R): N 123.461 123.461 122.296 1.165 RESID 21 (R): HA 3.489 3.489 4.078 -0.589 RESID 21 (R): C 178.164 178.164 178.289 -0.125 RESID 21 (R): CA 60.025 60.025 59.987 0.038 RESID 21 (R): CB 30.334 30.334 30.174 0.160 RESID 21 (R): H 9.307 9.307 8.910 0.397 RESID 22 (Q): N 116.591 116.591 117.953 -1.362 RESID 22 (Q): HA 4.008 4.008 4.038 -0.030 RESID 22 (Q): CA 59.095 59.095 58.636 0.459 RESID 22 (Q): CB 29.249 29.249 27.699 1.550 RESID 22 (Q): H 8.394 8.394 8.250 0.144 RESID 23 (E): N 122.191 122.191 120.119 2.072 RESID 23 (E): HA 4.037 4.037 4.007 0.030 RESID 23 (E): C 178.986 178.986 178.669 0.317 RESID 23 (E): CA 59.081 59.081 59.080 0.001 RESID 23 (E): CB 31.896 31.896 29.206 2.690 RESID 23 (E): H 8.106 8.106 7.777 0.329 RESID 24 (A): N 121.964 121.964 121.345 0.619 RESID 24 (A): HA 3.762 3.762 4.039 -0.277 RESID 24 (A): C 178.653 178.653 179.851 -1.198 RESID 24 (A): CA 55.480 55.480 55.218 0.262 RESID 24 (A): CB 18.049 18.049 18.152 -0.103 RESID 24 (A): H 8.732 8.732 8.144 0.588 RESID 25 (Q): N 116.229 116.229 116.859 -0.630 RESID 25 (Q): HA 3.950 3.950 4.092 -0.142 RESID 25 (Q): C 177.442 177.442 177.719 -0.277 RESID 25 (Q): CA 59.651 59.651 58.189 1.462 RESID 25 (Q): CB 29.308 29.308 28.583 0.725 RESID 25 (Q): H 8.391 8.391 7.742 0.649 RESID 26 (T): N 115.105 115.105 114.163 0.942 RESID 26 (T): HA 3.920 3.920 4.107 -0.187 RESID 26 (T): C 176.835 176.835 177.093 -0.258 RESID 26 (T): CA 66.335 66.335 66.131 0.204 RESID 26 (T): CB 68.876 68.876 68.739 0.137 RESID 26 (T): H 8.223 8.223 7.769 0.454 RESID 27 (R): N 119.096 119.096 119.519 -0.423 RESID 27 (R): HA 4.047 4.047 4.191 -0.144 RESID 27 (R): C 177.245 177.245 177.425 -0.180 RESID 27 (R): CA 58.528 58.528 57.627 0.901 RESID 27 (R): CB 30.184 30.184 30.092 0.092 RESID 27 (R): H 8.093 8.093 8.061 0.032 RESID 28 (L): N 114.602 114.602 116.326 -1.724 RESID 28 (L): HA 4.325 4.325 4.557 -0.232 RESID 28 (L): C 177.197 177.197 175.938 1.259 RESID 28 (L): CA 55.143 55.143 53.452 1.691 RESID 28 (L): CB 44.902 44.902 42.736 2.166 RESID 28 (L): H 7.438 7.438 7.414 0.024 RESID 29 (Q): N 121.312 121.312 121.164 0.148 RESID 29 (Q): HA 3.856 3.856 4.165 -0.309 RESID 29 (Q): C 178.048 178.048 176.979 1.069 RESID 29 (Q): CA 57.691 57.691 56.392 1.300 RESID 29 (Q): CB 27.293 27.293 27.049 0.244 RESID 29 (Q): H 8.250 8.250 7.495 0.755 RESID 30 (G): N 116.768 116.768 113.833 2.935 RESID 30 (G): C 174.914 174.914 174.359 0.555 RESID 30 (G): CA 45.491 45.491 45.924 -0.433 RESID 30 (G): H 9.135 9.135 9.006 0.129 RESID 31 (Q): N 117.979 117.979 120.886 -2.907 RESID 31 (Q): HA 4.329 4.329 3.712 0.617 RESID 31 (Q): C 177.174 177.174 176.718 0.456 RESID 31 (Q): CA 53.910 53.910 58.251 -4.341 RESID 31 (Q): CB 29.574 29.574 28.213 1.361 RESID 31 (Q): H 7.695 7.695 7.921 -0.226 RESID 32 (R): N 123.918 123.918 116.626 7.292 RESID 32 (R): HA 3.940 3.940 4.406 -0.466 RESID 32 (R): C 175.810 175.810 175.709 0.101 RESID 32 (R): CA 56.770 56.770 55.680 1.090 RESID 32 (R): CB 30.074 30.074 31.658 -1.584 RESID 32 (R): H 8.955 8.955 7.931 1.024 RESID 33 (H): N 122.248 122.248 115.677 6.571 RESID 33 (H): HA 4.627 4.627 4.260 0.367 RESID 33 (H): C 177.089 177.089 176.314 0.775 RESID 33 (H): CA 55.858 55.858 56.498 -0.639 RESID 33 (H): CB 28.648 28.648 29.054 -0.406 RESID 33 (H): H 8.302 8.302 8.213 0.089 RESID 34 (G): N 109.518 109.518 104.206 5.312 RESID 34 (G): C 176.730 176.730 173.334 3.396 RESID 34 (G): CA 45.967 45.967 45.667 0.300 RESID 34 (G): H 9.496 9.496 8.730 0.766 RESID 35 (M): N 125.193 125.193 119.648 5.545 RESID 35 (M): HA 5.750 5.750 5.963 -0.213 RESID 35 (M): C 174.388 174.388 174.944 -0.556 RESID 35 (M): CA 55.762 55.762 54.802 0.960 RESID 35 (M): CB 32.706 32.706 35.482 -2.776 RESID 35 (M): H 8.359 8.359 7.278 1.081 RESID 36 (F): N 123.311 123.311 117.422 5.889 RESID 36 (F): HA 5.985 5.985 5.763 0.222 RESID 36 (F): C 172.140 172.140 172.717 -0.577 RESID 36 (F): CA 55.755 55.755 55.526 0.229 RESID 36 (F): CB 45.197 45.197 42.879 2.318 RESID 36 (F): H 8.261 8.261 8.153 0.108 RESID 37 (L): N 114.652 114.652 116.206 -1.554 RESID 37 (L): HA 4.489 4.489 5.021 -0.532 RESID 37 (L): C 174.033 174.033 174.924 -0.891 RESID 37 (L): CA 55.382 55.382 54.583 0.799 RESID 37 (L): CB 44.791 44.791 45.467 -0.676 RESID 37 (L): H 9.292 9.292 9.133 0.159 RESID 38 (V): N 121.009 121.009 122.643 -1.634 RESID 38 (V): HA 5.504 5.504 4.646 0.858 RESID 38 (V): C 173.581 173.581 175.460 -1.879 RESID 38 (V): CA 61.316 61.316 62.147 -0.831 RESID 38 (V): CB 33.302 33.302 32.459 0.843 RESID 38 (V): H 8.991 8.991 8.494 0.497 RESID 39 (R): N 124.863 124.863 127.727 -2.864 RESID 39 (R): HA 5.444 5.444 5.014 0.430 RESID 39 (R): C 175.772 175.772 175.173 0.599 RESID 39 (R): CA 52.558 52.558 53.338 -0.780 RESID 39 (R): CB 34.980 34.980 32.862 2.118 RESID 39 (R): H 9.569 9.569 8.521 1.048 RESID 40 (D): N 122.330 122.330 119.832 2.498 RESID 40 (D): HA 4.785 4.785 4.712 0.073 RESID 40 (D): C 176.332 176.332 176.601 -0.269 RESID 40 (D): CA 55.334 55.334 55.808 -0.474 RESID 40 (D): CB 40.650 40.650 42.462 -1.812 RESID 40 (D): H 8.413 8.413 8.372 0.041 RESID 41 (S): N 114.363 114.363 121.593 -7.230 RESID 41 (S): HA 4.506 4.506 4.165 0.341 RESID 41 (S): CA 57.525 57.525 61.279 -3.754 RESID 41 (S): CB 63.706 63.706 63.764 -0.058 RESID 41 (S): H 7.791 7.791 8.573 -0.782 RESID 42 (S): N 126.932 126.932 110.054 16.878 RESID 42 (S): HA 4.410 4.410 4.265 0.145 RESID 42 (S): CA 60.362 60.362 60.285 0.077 RESID 42 (S): CB 63.707 63.707 62.208 1.499 RESID 42 (S): H 10.519 10.519 8.372 2.147 RESID 43 (T): HA 4.097 4.097 4.440 -0.343 RESID 43 (T): CA 64.722 64.722 62.660 2.062 RESID 43 (T): CB 69.439 69.439 70.987 -1.548 RESID 44 (C): HA 5.100 5.100 4.965 0.135 RESID 44 (C): CA 51.779 51.779 55.990 -4.211 RESID 44 (C): CB 41.314 41.314 30.178 11.136 RESID 45 (P): HA 4.278 4.278 4.394 -0.116 RESID 45 (P): C 178.127 178.127 177.107 1.020 RESID 45 (P): CA 64.151 64.151 64.511 -0.360 RESID 45 (P): CB 31.596 31.596 31.549 0.048 RESID 46 (G): N 114.947 114.947 113.463 1.484 RESID 46 (G): C 174.701 174.701 173.967 0.734 RESID 46 (G): CA 45.225 45.225 44.809 0.416 RESID 46 (G): H 8.812 8.812 8.756 0.056 RESID 47 (D): N 120.862 120.862 121.957 -1.095 RESID 47 (D): HA 5.235 5.235 4.613 0.622 RESID 47 (D): C 176.480 176.480 174.893 1.587 RESID 47 (D): CA 53.591 53.591 54.920 -1.329 RESID 47 (D): CB 41.707 41.707 42.028 -0.321 RESID 47 (D): H 7.997 7.997 7.551 0.446 RESID 48 (Y): N 118.473 118.473 115.715 2.758 RESID 48 (Y): HA 5.431 5.431 5.328 0.103 RESID 48 (Y): C 173.783 173.783 175.630 -1.847 RESID 48 (Y): CA 56.891 56.891 56.820 0.071 RESID 48 (Y): CB 43.274 43.274 42.853 0.421 RESID 48 (Y): H 8.892 8.892 9.124 -0.232 RESID 49 (V): N 119.105 119.105 119.321 -0.216 RESID 49 (V): HA 4.800 4.800 4.564 0.236 RESID 49 (V): C 174.397 174.397 174.603 -0.206 RESID 49 (V): CA 61.439 61.439 62.352 -0.914 RESID 49 (V): CB 35.388 35.388 35.139 0.249 RESID 49 (V): H 9.661 9.661 8.673 0.988 RESID 50 (L): N 129.599 129.599 130.993 -1.394 RESID 50 (L): HA 5.033 5.033 5.276 -0.243 RESID 50 (L): C 175.001 175.001 175.396 -0.395 RESID 50 (L): CA 53.352 53.352 53.708 -0.356 RESID 50 (L): CB 44.062 44.062 42.925 1.137 RESID 50 (L): H 9.405 9.405 9.300 0.105 RESID 51 (S): N 126.895 126.895 123.961 2.934 RESID 51 (S): HA 5.731 5.731 5.165 0.566 RESID 51 (S): C 173.094 173.094 173.547 -0.453 RESID 51 (S): CA 58.834 58.834 56.989 1.845 RESID 51 (S): CB 64.977 64.977 64.120 0.857 RESID 51 (S): H 9.094 9.094 8.914 0.180 RESID 52 (V): N 121.777 121.777 124.643 -2.866 RESID 52 (V): HA 5.066 5.066 4.648 0.418 RESID 52 (V): C 174.573 174.573 174.557 0.016 RESID 52 (V): CA 59.535 59.535 60.903 -1.368 RESID 52 (V): CB 36.834 36.834 35.803 1.031 RESID 52 (V): H 8.816 8.816 8.426 0.390 RESID 53 (S): N 120.489 120.489 122.334 -1.845 RESID 53 (S): HA 4.811 4.811 4.680 0.131 RESID 53 (S): C 174.065 174.065 172.531 1.534 RESID 53 (S): CA 57.496 57.496 57.624 -0.128 RESID 53 (S): CB 62.623 62.623 63.480 -0.857 RESID 53 (S): H 8.780 8.780 9.136 -0.356 RESID 54 (E): N 132.020 132.020 127.848 4.172 RESID 54 (E): HA 4.250 4.250 4.376 -0.126 RESID 54 (E): C 175.387 175.387 175.108 0.279 RESID 54 (E): CA 56.999 56.999 55.841 1.158 RESID 54 (E): CB 32.556 32.556 32.863 -0.307 RESID 54 (E): H 8.472 8.472 7.737 0.735 RESID 55 (N): N 126.517 126.517 120.198 6.319 RESID 55 (N): HA 4.220 4.220 4.121 0.099 RESID 55 (N): C 174.546 174.546 175.344 -0.798 RESID 55 (N): CA 54.770 54.770 54.162 0.608 RESID 55 (N): CB 37.314 37.314 37.497 -0.183 RESID 55 (N): H 8.853 8.853 8.532 0.321 RESID 56 (S): N 112.009 112.009 111.283 0.726 RESID 56 (S): HA 4.334 4.334 4.223 0.111 RESID 56 (S): C 173.354 173.354 172.529 0.825 RESID 56 (S): CA 59.966 59.966 59.371 0.595 RESID 56 (S): CB 62.242 62.242 62.928 -0.686 RESID 56 (S): H 10.418 10.418 7.945 2.473 RESID 57 (R): N 121.764 121.764 117.112 4.652 RESID 57 (R): HA 5.167 5.167 4.433 0.734 RESID 57 (R): C 174.983 174.983 174.491 0.492 RESID 57 (R): CA 54.550 54.550 55.240 -0.690 RESID 57 (R): CB 31.886 31.886 30.851 1.035 RESID 57 (R): H 8.097 8.097 7.415 0.682 RESID 58 (V): N 121.866 121.866 122.830 -0.964 RESID 58 (V): HA 4.768 4.768 4.372 0.396 RESID 58 (V): C 175.388 175.388 175.750 -0.362 RESID 58 (V): CA 61.818 61.818 62.452 -0.634 RESID 58 (V): CB 34.135 34.135 31.183 2.952 RESID 58 (V): H 8.081 8.081 8.059 0.022 RESID 59 (S): N 124.445 124.445 122.529 1.916 RESID 59 (S): HA 4.462 4.462 4.322 0.140 RESID 59 (S): C 172.185 172.185 173.275 -1.090 RESID 59 (S): CA 56.629 56.629 58.325 -1.696 RESID 59 (S): CB 66.218 66.218 63.446 2.772 RESID 59 (S): H 9.082 9.082 7.987 1.095 RESID 60 (H): N 121.224 121.224 126.011 -4.787 RESID 60 (H): HA 4.885 4.885 4.634 0.251 RESID 60 (H): C 174.674 174.674 174.414 0.260 RESID 60 (H): CA 54.900 54.900 55.404 -0.503 RESID 60 (H): CB 32.331 32.331 29.259 3.072 RESID 60 (H): H 8.331 8.331 8.771 -0.440 RESID 61 (Y): N 124.780 124.780 125.542 -0.762 RESID 61 (Y): HA 4.655 4.655 4.769 -0.114 RESID 61 (Y): CA 57.409 57.409 57.109 0.300 RESID 61 (Y): CB 39.785 39.785 37.756 2.029 RESID 61 (Y): H 9.273 9.273 9.214 0.059 RESID 62 (I): HA 4.298 4.298 4.205 0.093 RESID 62 (I): C 174.817 174.817 175.504 -0.687 RESID 62 (I): CA 61.908 61.908 61.963 -0.055 RESID 62 (I): CB 38.321 38.321 38.629 -0.308 RESID 63 (I): N 128.552 128.552 128.886 -0.334 RESID 63 (I): HA 4.788 4.788 4.882 -0.094 RESID 63 (I): C 175.982 175.982 175.044 0.938 RESID 63 (I): CA 59.629 59.629 59.963 -0.334 RESID 63 (I): CB 39.747 39.747 38.964 0.783 RESID 63 (I): H 9.155 9.155 8.831 0.324 RESID 64 (N): N 123.240 123.240 126.930 -3.690 RESID 64 (N): HA 4.857 4.857 5.197 -0.340 RESID 64 (N): C 175.324 175.324 174.665 0.659 RESID 64 (N): CA 53.736 53.736 53.636 0.100 RESID 64 (N): CB 41.531 41.531 40.288 1.243 RESID 64 (N): H 9.379 9.379 9.076 0.303 RESID 65 (S): N 121.157 121.157 117.134 4.023 RESID 65 (S): HA 4.548 4.548 4.311 0.237 RESID 65 (S): C 174.328 174.328 174.413 -0.085 RESID 65 (S): CA 58.306 58.306 58.199 0.107 RESID 65 (S): CB 62.878 62.878 63.383 -0.505 RESID 65 (S): H 9.195 9.195 8.858 0.337 RESID 66 (L): N 127.417 127.417 129.626 -2.209 RESID 66 (L): HA 4.605 4.605 4.573 0.032 RESID 66 (L): CA 52.888 52.888 52.704 0.184 RESID 66 (L): CB 41.799 41.799 41.742 0.057 RESID 66 (L): H 8.143 8.143 8.564 -0.421 RESID 68 (N): HA 4.386 4.386 4.554 -0.168 RESID 68 (N): C 174.487 174.487 175.275 -0.788 RESID 68 (N): CA 53.365 53.365 53.145 0.220 RESID 68 (N): CB 36.778 36.778 37.322 -0.544 RESID 69 (R): N 111.329 111.329 113.817 -2.488 RESID 69 (R): HA 3.876 3.876 3.820 0.056 RESID 69 (R): CA 57.393 57.393 57.171 0.222 RESID 69 (R): CB 26.665 26.665 27.353 -0.688 RESID 69 (R): H 8.191 8.191 7.846 0.345 RESID 70 (R): N 116.120 116.120 115.004 1.116 RESID 70 (R): HA 4.556 4.556 4.965 -0.409 RESID 70 (R): C 174.882 174.882 174.396 0.486 RESID 70 (R): CA 55.509 55.509 53.721 1.788 RESID 70 (R): CB 31.771 31.771 33.122 -1.351 RESID 70 (R): H 6.667 6.667 7.196 -0.529 RESID 71 (F): N 116.313 116.313 117.386 -1.073 RESID 71 (F): HA 5.540 5.540 5.605 -0.065 RESID 71 (F): C 174.391 174.391 174.916 -0.525 RESID 71 (F): CA 57.528 57.528 56.806 0.722 RESID 71 (F): CB 44.115 44.115 43.074 1.041 RESID 71 (F): H 8.700 8.700 8.414 0.286 RESID 72 (K): N 122.770 122.770 125.107 -2.337 RESID 72 (K): HA 5.483 5.483 5.004 0.479 RESID 72 (K): C 173.923 173.923 174.591 -0.668 RESID 72 (K): CA 54.855 54.855 55.239 -0.384 RESID 72 (K): CB 37.710 37.710 36.272 1.438 RESID 72 (K): H 9.138 9.138 8.576 0.562 RESID 73 (I): N 124.576 124.576 129.315 -4.739 RESID 73 (I): HA 4.955 4.955 5.348 -0.393 RESID 73 (I): C 175.728 175.728 175.985 -0.257 RESID 73 (I): CA 58.935 58.935 59.732 -0.797 RESID 73 (I): CB 40.965 40.965 39.606 1.359 RESID 73 (I): H 8.826 8.826 8.851 -0.025 RESID 74 (G): N 118.718 118.718 119.249 -0.531 RESID 74 (G): C 174.436 174.436 173.923 0.513 RESID 74 (G): CA 47.401 47.401 47.066 0.335 RESID 74 (G): H 9.317 9.317 9.116 0.201 RESID 75 (D): N 125.691 125.691 125.078 0.613 RESID 75 (D): HA 4.713 4.713 4.778 -0.065 RESID 75 (D): C 175.841 175.841 175.567 0.274 RESID 75 (D): CA 53.815 53.815 54.080 -0.265 RESID 75 (D): CB 41.288 41.288 42.454 -1.166 RESID 75 (D): H 8.665 8.665 8.270 0.395 RESID 76 (Q): N 120.368 120.368 120.707 -0.339 RESID 76 (Q): C 173.630 173.630 174.341 -0.711 RESID 76 (Q): CA 54.254 54.254 54.690 -0.436 RESID 76 (Q): CB 31.248 31.248 30.674 0.574 RESID 76 (Q): H 8.289 8.289 7.870 0.419 RESID 77 (E): N 120.435 120.435 122.685 -2.250 RESID 77 (E): C 175.484 175.484 175.194 0.290 RESID 77 (E): CA 54.203 54.203 55.359 -1.156 RESID 77 (E): CB 33.141 33.141 30.179 2.962 RESID 77 (E): H 7.732 7.732 8.327 -0.595 RESID 78 (F): N 117.911 117.911 122.245 -4.334 RESID 78 (F): HA 4.659 4.659 4.678 -0.019 RESID 78 (F): C 175.673 175.673 176.656 -0.983 RESID 78 (F): CA 57.160 57.160 56.822 0.338 RESID 78 (F): CB 45.405 45.405 41.364 4.041 RESID 78 (F): H 9.235 9.235 8.170 1.065 RESID 79 (D): N 119.296 119.296 118.906 0.390 RESID 79 (D): HA 4.462 4.462 4.539 -0.077 RESID 79 (D): C 174.482 174.482 174.991 -0.509 RESID 79 (D): CA 56.629 56.629 56.623 0.006 RESID 79 (D): CB 41.697 41.697 41.402 0.295 RESID 79 (D): H 9.187 9.187 8.833 0.354 RESID 80 (H): N 107.631 107.631 108.955 -1.324 RESID 80 (H): HA 5.022 5.022 5.119 -0.097 RESID 80 (H): C 174.626 174.626 174.576 0.050 RESID 80 (H): CA 54.223 54.223 54.988 -0.765 RESID 80 (H): CB 32.205 32.205 31.197 1.008 RESID 80 (H): H 7.200 7.200 7.131 0.069 RESID 81 (L): N 120.710 120.710 120.787 -0.077 RESID 81 (L): HA 3.804 3.804 4.111 -0.307 RESID 81 (L): CA 58.709 58.709 59.308 -0.599 RESID 81 (L): CB 39.646 39.646 40.175 -0.529 RESID 81 (L): H 8.886 8.886 9.129 -0.243 RESID 82 (P): HA 4.020 4.020 4.287 -0.267 RESID 82 (P): C 175.619 175.619 177.247 -1.628 RESID 82 (P): CA 67.025 67.025 64.626 2.399 RESID 82 (P): CB 30.962 30.962 30.679 0.283 RESID 83 (A): N 124.281 124.281 121.043 3.238 RESID 83 (A): HA 4.019 4.019 4.156 -0.137 RESID 83 (A): C 179.709 179.709 178.740 0.969 RESID 83 (A): CA 54.985 54.985 54.348 0.637 RESID 83 (A): CB 18.425 18.425 18.420 0.005 RESID 83 (A): H 8.527 8.527 7.651 0.876 RESID 84 (L): N 122.960 122.960 117.468 5.492 RESID 84 (L): HA 1.917 1.917 3.103 -1.186 RESID 84 (L): C 177.652 177.652 178.149 -0.497 RESID 84 (L): CA 58.261 58.261 57.154 1.107 RESID 84 (L): CB 42.544 42.544 40.867 1.677 RESID 84 (L): H 6.982 6.982 7.356 -0.374 RESID 85 (L): N 117.940 117.940 118.717 -0.777 RESID 85 (L): HA 3.463 3.463 3.819 -0.356 RESID 85 (L): C 178.809 178.809 178.280 0.529 RESID 85 (L): CA 57.522 57.522 57.316 0.206 RESID 85 (L): CB 41.242 41.242 41.218 0.024 RESID 85 (L): H 7.773 7.773 7.404 0.369 RESID 86 (E): N 115.762 115.762 117.652 -1.890 RESID 86 (E): HA 3.540 3.540 3.968 -0.428 RESID 86 (E): C 180.228 180.228 178.792 1.436 RESID 86 (E): CA 58.943 58.943 58.283 0.660 RESID 86 (E): CB 29.561 29.561 29.368 0.193 RESID 86 (E): H 8.300 8.300 7.651 0.649 RESID 87 (F): N 121.135 121.135 122.044 -0.909 RESID 87 (F): HA 4.122 4.122 4.081 0.041 RESID 87 (F): C 179.497 179.497 177.221 2.276 RESID 87 (F): CA 62.090 62.090 60.678 1.413 RESID 87 (F): CB 40.103 40.103 38.994 1.109 RESID 87 (F): H 7.717 7.717 7.475 0.242 RESID 88 (Y): N 116.579 116.579 116.199 0.380 RESID 88 (Y): HA 4.933 4.933 4.208 0.725 RESID 88 (Y): C 174.799 174.799 177.026 -2.227 RESID 88 (Y): CA 61.333 61.333 58.513 2.820 RESID 88 (Y): CB 36.539 36.539 36.889 -0.350 RESID 88 (Y): H 7.478 7.478 7.853 -0.375 RESID 89 (K): N 117.737 117.737 118.414 -0.677 RESID 89 (K): HA 4.466 4.466 4.014 0.452 RESID 89 (K): C 178.417 178.417 177.188 1.229 RESID 89 (K): CA 59.486 59.486 58.827 0.659 RESID 89 (K): CB 34.523 34.523 32.789 1.734 RESID 89 (K): H 7.505 7.505 7.455 0.050 RESID 90 (I): N 110.972 110.972 110.813 0.159 RESID 90 (I): HA 4.181 4.181 4.085 0.096 RESID 90 (I): C 174.571 174.571 175.719 -1.148 RESID 90 (I): CA 60.516 60.516 60.509 0.007 RESID 90 (I): CB 39.979 39.979 38.018 1.961 RESID 90 (I): H 6.710 6.710 7.178 -0.468 RESID 91 (H): N 119.479 119.479 118.784 0.695 RESID 91 (H): HA 4.357 4.357 4.352 0.005 RESID 91 (H): C 172.751 172.751 175.485 -2.734 RESID 91 (H): CA 55.066 55.066 56.664 -1.598 RESID 91 (H): CB 29.756 29.756 31.227 -1.472 RESID 91 (H): H 7.460 7.460 7.228 0.232 RESID 92 (Y): N 117.642 117.642 115.224 2.418 RESID 92 (Y): HA 4.131 4.131 4.335 -0.204 RESID 92 (Y): C 177.348 177.348 175.231 2.117 RESID 92 (Y): CA 58.627 58.627 57.925 0.702 RESID 92 (Y): CB 39.481 39.481 35.615 3.866 RESID 92 (Y): H 8.067 8.067 7.312 0.755 RESID 93 (L): N 123.560 123.560 118.414 5.146 RESID 93 (L): HA 4.104 4.104 4.095 0.009 RESID 93 (L): C 175.610 175.610 177.610 -2.000 RESID 93 (L): CA 56.381 56.381 56.755 -0.374 RESID 93 (L): CB 38.896 38.896 41.837 -2.942 RESID 93 (L): H 7.907 7.907 8.544 -0.637 RESID 94 (D): N 118.194 118.194 110.521 7.673 RESID 94 (D): HA 4.940 4.940 4.603 0.337 RESID 94 (D): C 176.123 176.123 175.977 0.146 RESID 94 (D): CA 56.235 56.235 54.289 1.946 RESID 94 (D): CB 42.078 42.078 41.436 0.642 RESID 94 (D): H 8.640 8.640 8.124 0.516 RESID 95 (T): N 105.073 105.073 110.076 -5.003 RESID 95 (T): HA 4.318 4.318 4.490 -0.172 RESID 95 (T): C 174.685 174.685 173.269 1.416 RESID 95 (T): CA 60.756 60.756 63.302 -2.546 RESID 95 (T): CB 71.058 71.058 69.527 1.531 RESID 95 (T): H 8.576 8.576 7.710 0.866 RESID 96 (T): N 116.817 116.817 117.125 -0.308 RESID 96 (T): HA 5.129 5.129 4.923 0.206 RESID 96 (T): C 172.464 172.464 173.708 -1.244 RESID 96 (T): CA 60.762 60.762 62.889 -2.127 RESID 96 (T): CB 71.425 71.425 70.444 0.981 RESID 96 (T): H 8.205 8.205 9.232 -1.027 RESID 97 (T): N 114.324 114.324 112.774 1.550 RESID 97 (T): HA 5.128 5.128 3.791 1.337 RESID 97 (T): C 175.480 175.480 173.353 2.127 RESID 97 (T): CA 60.233 60.233 63.127 -2.893 RESID 97 (T): CB 70.415 70.415 67.632 2.783 RESID 97 (T): H 7.128 7.128 7.924 -0.796 RESID 98 (L): N 116.674 116.674 122.647 -5.973 RESID 98 (L): HA 4.075 4.075 4.211 -0.136 RESID 98 (L): C 177.892 177.892 176.939 0.953 RESID 98 (L): CA 59.597 59.597 54.443 5.154 RESID 98 (L): CB 41.172 41.172 40.237 0.935 RESID 98 (L): H 8.743 8.743 8.124 0.619 RESID 99 (I): N 122.988 122.988 123.225 -0.237 RESID 99 (I): HA 4.415 4.415 4.091 0.324 RESID 99 (I): C 175.055 175.055 176.087 -1.032 RESID 99 (I): CA 62.183 62.183 62.435 -0.252 RESID 99 (I): CB 40.252 40.252 38.400 1.853 RESID 99 (I): H 8.998 8.998 8.041 0.957 RESID 100 (E): N 114.067 114.067 113.666 0.401 RESID 100 (E): CA 52.910 52.910 53.517 -0.607 RESID 100 (E): CB 31.155 31.155 31.233 -0.078 RESID 100 (E): H 7.332 7.332 8.441 -1.109 RESID 101 (P): HA 4.952 4.952 3.828 1.124 RESID 101 (P): C 175.976 175.976 176.037 -0.061 RESID 101 (P): CA 53.312 53.312 61.696 -8.384 RESID 101 (P): CB 31.598 31.598 32.138 -0.540 RESID 102 (A): N 125.968 125.968 124.634 1.334 RESID 102 (A): HA 4.516 4.516 4.395 0.121 RESID 102 (A): CA 49.852 49.852 50.208 -0.356 RESID 102 (A): CB 17.766 17.766 18.154 -0.388 RESID 102 (A): H 8.232 8.232 8.306 -0.074 RESID 103 (P): HA 4.283 4.283 4.355 -0.072 RESID 103 (P): CA 62.435 62.435 63.115 -0.680 RESID 103 (P): CB 32.145 32.145 32.052 0.093 RESID 104 (R): HA 4.004 4.004 4.288 -0.284 RESID 104 (R): CA 56.660 56.660 56.415 0.245 RESID 106 (P): C 174.587 174.587 175.504 -0.917 RESID 106 (P): CA 57.867 57.867 62.739 -4.872 RESID 106 (P): CB 31.942 31.942 32.291 -0.349 RESID 107 (S): N 121.280 121.280 118.769 2.511 RESID 107 (S): CA 61.772 61.772 55.845 5.927 RESID 107 (S): CB 63.234 63.234 63.173 0.061 RESID 107 (S): H 8.132 8.132 8.299 -0.167 RESID 109 (P): C 177.129 177.129 176.316 0.813 RESID 109 (P): CA 62.638 62.638 62.959 -0.321 RESID 109 (P): CB 30.970 30.970 32.608 -1.638 RESID 110 (M): N 120.772 120.772 118.297 2.475 RESID 110 (M): C 176.892 176.892 174.763 2.129 RESID 110 (M): CA 55.310 55.310 56.118 -0.808 RESID 110 (M): CB 32.202 32.202 31.676 0.526 RESID 110 (M): H 8.430 8.430 7.843 0.587 RESID 111 (G): N 110.158 110.158 112.209 -2.051 RESID 111 (G): C 177.430 177.430 172.485 4.945 RESID 111 (G): CA 44.951 44.951 45.324 -0.373 RESID 111 (G): H 8.384 8.384 7.852 0.532 RESID 112 (S): N 116.762 116.762 117.534 -0.772 RESID 112 (S): CA 55.948 55.948 57.417 -1.469 RESID 112 (S): CB 62.745 62.745 63.677 -0.932 RESID 112 (S): H 8.161 8.161 8.329 -0.168 RESID 113 (V): C 176.083 176.083 176.150 -0.067 RESID 114 (S): N 119.151 119.151 112.723 6.428 RESID 114 (S): C 173.638 173.638 172.287 1.351 RESID 114 (S): CA 58.005 58.005 57.514 0.491 RESID 114 (S): CB 63.169 63.169 64.770 -1.601 RESID 114 (S): H 8.319 8.319 7.697 0.622 RESID 115 (A): N 126.914 126.914 125.644 1.270 RESID 115 (A): CA 51.561 51.561 50.728 0.833 RESID 115 (A): CB 17.714 17.714 19.475 -1.761 RESID 115 (A): H 8.197 8.197 8.339 -0.142 RESID 119 (P): C 177.065 177.065 176.259 0.806 RESID 120 (T): N 113.976 113.976 109.459 4.517 RESID 120 (T): C 174.461 174.461 173.577 0.884 RESID 120 (T): CA 61.215 61.215 62.068 -0.853 RESID 120 (T): CB 69.508 69.508 69.904 -0.396 RESID 120 (T): H 8.138 8.138 7.762 0.376 RESID 121 (A): N 125.859 125.859 128.291 -2.432 RESID 121 (A): CA 52.281 52.281 51.388 0.893 RESID 121 (A): CB 18.623 18.623 19.906 -1.283 RESID 121 (A): H 8.272 8.272 8.765 -0.493 RESID 122 (E): C 176.316 176.316 175.219 1.097 RESID 123 (D): N 120.448 120.448 119.173 1.275 RESID 123 (D): C 175.906 175.906 174.929 0.977 RESID 123 (D): CA 54.167 54.167 55.591 -1.424 RESID 123 (D): CB 40.695 40.695 41.347 -0.652 RESID 123 (D): H 8.181 8.181 8.553 -0.372 RESID 124 (N): N 118.207 118.207 119.151 -0.944 RESID 124 (N): C 174.851 174.851 174.435 0.416 RESID 124 (N): CA 52.771 52.771 52.819 -0.048 RESID 124 (N): CB 38.304 38.304 39.679 -1.375 RESID 124 (N): H 8.307 8.307 8.440 -0.133 RESID 125 (L): N 121.311 121.311 120.269 1.042 RESID 125 (L): C 175.750 175.750 175.559 0.191 RESID 125 (L): CA 54.428 54.428 55.707 -1.279 RESID 125 (L): CB 41.350 41.350 41.132 0.218 RESID 125 (L): H 7.747 7.747 8.633 -0.886 RESID 126 (E): N 122.485 122.485 118.174 4.311 RESID 126 (E): C 174.008 174.008 174.308 -0.300 RESID 126 (E): CA 54.855 54.855 56.621 -1.766 RESID 126 (E): CB 30.472 30.472 30.681 -0.209 RESID 126 (E): H 8.453 8.453 8.147 0.306 RESID 127 (Y): N 122.713 122.713 120.775 1.938 RESID 127 (Y): C 176.859 176.859 175.306 1.553 RESID 127 (Y): CA 56.528 56.528 57.781 -1.253 RESID 127 (Y): CB 40.982 40.982 38.321 2.661 RESID 127 (Y): H 8.469 8.469 8.230 0.239 RESID 128 (V): N 112.432 112.432 124.375 -11.943 RESID 128 (V): C 173.150 173.150 174.610 -1.460 RESID 128 (V): CA 57.940 57.940 61.213 -3.273 RESID 128 (V): CB 34.935 34.935 34.367 0.568 RESID 128 (V): H 9.078 9.078 9.112 -0.034 RESID 129 (R): N 120.373 120.373 126.817 -6.444 RESID 129 (R): C 176.539 176.539 175.656 0.883 RESID 129 (R): CA 52.534 52.534 53.881 -1.347 RESID 129 (R): CB 32.942 32.942 32.776 0.166 RESID 129 (R): H 9.010 9.010 8.136 0.874 RESID 130 (T): N 116.637 116.637 113.838 2.799 RESID 130 (T): CA 60.618 60.618 60.860 -0.242 RESID 130 (T): CB 69.170 69.170 70.376 -1.206 RESID 130 (T): H 9.045 9.045 8.578 0.467 RESID 131 (L): N 122.910 122.910 124.854 -1.944 RESID 131 (L): C 175.269 175.269 176.902 -1.633 RESID 131 (L): CA 55.122 55.122 56.107 -0.985 RESID 131 (L): CB 43.108 43.108 42.347 0.761 RESID 131 (L): H 9.224 9.224 8.183 1.041 RESID 132 (Y): N 112.885 112.885 118.159 -5.274 RESID 132 (Y): C 173.818 173.818 175.662 -1.844 RESID 132 (Y): CA 54.230 54.230 59.432 -5.202 RESID 132 (Y): CB 42.672 42.672 39.819 2.853 RESID 132 (Y): H 7.284 7.284 7.616 -0.332 RESID 133 (D): N 118.003 118.003 119.116 -1.113 RESID 133 (D): C 175.779 175.779 174.608 1.171 RESID 133 (D): CA 54.351 54.351 55.348 -0.997 RESID 133 (D): CB 41.241 41.241 40.114 1.127 RESID 133 (D): H 8.399 8.399 8.323 0.076 RESID 134 (F): N 121.081 121.081 124.278 -3.197 RESID 134 (F): CA 52.552 52.552 54.814 -2.262 RESID 134 (F): CB 41.217 41.217 41.652 -0.435 RESID 134 (F): H 8.797 8.797 7.253 1.544 RESID 136 (G): C 171.616 171.616 175.025 -3.409 RESID 137 (N): N 119.394 119.394 115.814 3.580 RESID 137 (N): C 174.500 174.500 173.589 0.911 RESID 137 (N): CA 44.670 44.670 54.214 -9.544 RESID 137 (N): H 9.477 9.477 8.326 1.151 RESID 138 (D): N 120.608 120.608 118.849 1.759 RESID 138 (D): C 176.987 176.987 174.539 2.448 RESID 138 (D): CA 52.992 52.992 53.285 -0.293 RESID 138 (D): H 8.216 8.216 8.031 0.185 RESID 139 (A): N 124.371 124.371 121.423 2.948 RESID 139 (A): C 178.472 178.472 179.193 -0.721 RESID 139 (A): CA 54.513 54.513 54.077 0.436 RESID 139 (A): CB 18.045 18.045 19.414 -1.369 RESID 139 (A): H 8.565 8.565 8.525 0.040 RESID 140 (E): N 115.022 115.022 118.093 -3.071 RESID 140 (E): C 177.027 177.027 175.774 1.253 RESID 140 (E): CA 56.181 56.181 58.239 -2.058 RESID 140 (E): CB 28.619 28.619 30.275 -1.656 RESID 140 (E): H 8.616 8.616 8.449 0.167 RESID 141 (D): N 121.913 121.913 119.472 2.441 RESID 141 (D): C 175.923 175.923 175.129 0.794 RESID 141 (D): CA 54.736 54.736 53.117 1.619 RESID 141 (D): CB 41.305 41.305 42.883 -1.578 RESID 141 (D): H 7.636 7.636 7.864 -0.228 RESID 142 (L): N 127.651 127.651 126.844 0.807 RESID 142 (L): CA 50.955 50.955 53.182 -2.227 RESID 142 (L): CB 42.343 42.343 43.605 -1.262 RESID 142 (L): H 9.479 9.479 8.053 1.426 RESID 143 (P): C 177.924 177.924 175.718 2.206 RESID 144 (F): N 114.483 114.483 120.545 -6.062 RESID 144 (F): C 175.055 175.055 174.910 0.145 RESID 144 (F): CA 55.543 55.543 54.586 0.957 RESID 144 (F): CB 40.581 40.581 40.931 -0.350 RESID 144 (F): H 8.637 8.637 7.347 1.290 RESID 145 (K): N 121.342 121.342 120.091 1.251 RESID 145 (K): C 176.925 176.925 177.944 -1.019 RESID 145 (K): CA 53.043 53.043 54.433 -1.390 RESID 145 (K): CB 33.804 33.804 34.925 -1.121 RESID 145 (K): H 9.418 9.418 8.660 0.758 RESID 146 (K): N 123.378 123.378 120.195 3.183 RESID 146 (K): CA 57.883 57.883 56.564 1.319 RESID 146 (K): CB 32.008 32.008 30.807 1.201 RESID 146 (K): H 9.002 9.002 8.679 0.323 RESID 147 (G): C 174.315 174.315 172.890 1.425 RESID 148 (E): N 121.392 121.392 119.670 1.722 RESID 148 (E): C 174.998 174.998 175.070 -0.072 RESID 148 (E): CA 56.867 56.867 54.466 2.401 RESID 148 (E): CB 31.649 31.649 32.444 -0.794 RESID 148 (E): H 7.937 7.937 7.761 0.176 RESID 149 (I): N 120.124 120.124 122.229 -2.105 RESID 149 (I): C 176.647 176.647 174.953 1.694 RESID 149 (I): CA 58.621 58.621 60.741 -2.120 RESID 149 (I): CB 36.952 36.952 38.465 -1.512 RESID 149 (I): H 8.346 8.346 8.598 -0.252 RESID 150 (L): N 126.950 126.950 125.071 1.879 RESID 150 (L): CA 51.967 51.967 52.823 -0.856 RESID 150 (L): CB 44.182 44.182 45.698 -1.516 RESID 150 (L): H 8.988 8.988 9.080 -0.092 RESID 151 (V): C 175.670 175.670 176.192 -0.522 RESID 152 (I): N 124.997 124.997 128.709 -3.712 RESID 152 (I): CA 58.331 58.331 59.994 -1.663 RESID 152 (I): CB 34.093 34.093 34.786 -0.693 RESID 152 (I): H 8.673 8.673 8.607 0.066 RESID 153 (I): N 124.710 124.710 126.936 -2.226 RESID 153 (I): C 176.264 176.264 175.140 1.124 RESID 154 (E): N 117.398 117.398 117.684 -0.286 RESID 154 (E): C 173.959 173.959 174.467 -0.508 RESID 154 (E): CA 55.289 55.289 54.808 0.481 RESID 154 (E): CB 32.842 32.842 32.747 0.095 RESID 154 (E): H 7.818 7.818 8.220 -0.402 RESID 155 (K): N 121.130 121.130 123.911 -2.781 RESID 155 (K): CA 53.022 53.022 53.160 -0.138 RESID 155 (K): CB 32.663 32.663 32.692 -0.029 RESID 155 (K): H 8.654 8.654 8.682 -0.028 RESID 157 (E): C 175.190 175.190 176.089 -0.899 RESID 157 (E): CA 53.785 53.785 54.317 -0.532 RESID 157 (E): CB 32.685 32.685 32.018 0.667 RESID 158 (E): N 117.425 117.425 118.540 -1.115 RESID 158 (E): C 178.600 178.600 177.099 1.501 RESID 158 (E): CA 59.044 59.044 58.114 0.930 RESID 158 (E): CB 29.706 29.706 29.997 -0.291 RESID 158 (E): H 8.678 8.678 8.676 0.002 RESID 159 (Q): N 110.925 110.925 118.116 -7.191 RESID 159 (Q): C 175.539 175.539 174.016 1.523 RESID 159 (Q): CA 54.942 54.942 56.222 -1.280 RESID 159 (Q): CB 28.572 28.572 29.618 -1.046 RESID 159 (Q): H 8.483 8.483 8.263 0.220 RESID 160 (W): N 120.171 120.171 118.954 1.217 RESID 160 (W): C 173.444 173.444 174.926 -1.482 RESID 160 (W): CA 56.175 56.175 55.636 0.539 RESID 160 (W): CB 31.796 31.796 31.973 -0.177 RESID 160 (W): H 6.826 6.826 7.381 -0.555 RESID 161 (W): N 120.687 120.687 122.721 -2.034 RESID 161 (W): C 174.736 174.736 176.074 -1.338 RESID 161 (W): CA 51.889 51.889 54.341 -2.452 RESID 161 (W): CB 32.772 32.772 31.626 1.146 RESID 161 (W): H 8.462 8.462 9.469 -1.007 RESID 162 (S): N 115.691 115.691 120.449 -4.758 RESID 162 (S): C 174.320 174.320 173.379 0.941 RESID 162 (S): CA 57.011 57.011 58.392 -1.381 RESID 162 (S): CB 63.948 63.948 62.929 1.018 RESID 162 (S): H 8.830 8.830 9.206 -0.376 RESID 163 (A): N 130.630 130.630 128.136 2.494 RESID 163 (A): CA 50.029 50.029 49.986 0.043 RESID 163 (A): CB 25.500 25.500 22.150 3.350 RESID 163 (A): H 9.585 9.585 9.138 0.447 RESID 164 (R): N 117.526 117.526 121.391 -3.865 RESID 164 (R): C 176.719 176.719 176.717 0.002 RESID 164 (R): CA 52.975 52.975 54.292 -1.317 RESID 164 (R): CB 34.260 34.260 30.542 3.718 RESID 164 (R): H 9.097 9.097 9.082 0.015 RESID 165 (N): N 123.935 123.935 123.056 0.879 RESID 165 (N): C 178.484 178.484 176.957 1.527 RESID 165 (N): CA 50.332 50.332 54.320 -3.988 RESID 165 (N): CB 39.487 39.487 39.512 -0.025 RESID 165 (N): H 8.756 8.756 9.032 -0.276 RESID 166 (K): N 118.464 118.464 121.338 -2.874 RESID 166 (K): C 176.967 176.967 177.394 -0.427 RESID 166 (K): CA 58.430 58.430 58.509 -0.079 RESID 166 (K): CB 30.918 30.918 32.335 -1.417 RESID 166 (K): H 8.915 8.915 9.370 -0.455 RESID 167 (D): N 118.138 118.138 115.797 2.341 RESID 167 (D): C 176.464 176.464 176.777 -0.313 RESID 167 (D): CA 54.212 54.212 55.327 -1.115 RESID 167 (D): CB 41.178 41.178 41.112 0.066 RESID 167 (D): H 7.508 7.508 8.485 -0.977 RESID 168 (G): N 107.901 107.901 107.311 0.590 RESID 168 (G): C 173.613 173.613 173.216 0.397 RESID 168 (G): CA 44.783 44.783 45.037 -0.254 RESID 168 (G): H 8.173 8.173 8.081 0.092 RESID 169 (R): N 124.324 124.324 119.952 4.372 RESID 169 (R): CA 56.106 56.106 54.687 1.419 RESID 169 (R): CB 29.648 29.648 31.961 -2.313 RESID 169 (R): H 7.998 7.998 8.219 -0.221 RESID 170 (V): C 177.590 177.590 175.109 2.481 RESID 171 (G): N 112.582 112.582 114.328 -1.746 RESID 171 (G): C 170.991 170.991 172.467 -1.476 RESID 171 (G): CA 45.361 45.361 44.593 0.768 RESID 171 (G): H 9.013 9.013 8.653 0.360 RESID 172 (M): N 117.368 117.368 121.196 -3.828 RESID 172 (M): C 177.921 177.921 176.287 1.634 RESID 172 (M): CA 53.536 53.536 56.788 -3.252 RESID 172 (M): CB 30.838 30.838 33.860 -3.022 RESID 172 (M): H 8.885 8.885 7.864 1.021 RESID 173 (I): N 113.130 113.130 116.693 -3.563 RESID 173 (I): CA 56.284 56.284 57.879 -1.595 RESID 173 (I): CB 40.870 40.870 40.496 0.374 RESID 173 (I): H 9.704 9.704 9.313 0.391 RESID 174 (P): C 176.714 176.714 177.603 -0.889 RESID 174 (P): CA 66.290 66.290 61.547 4.743 RESID 174 (P): CB 28.993 28.993 30.568 -1.575 RESID 175 (V): N 128.066 128.066 124.769 3.297 RESID 175 (V): CA 59.356 59.356 67.053 -7.697 RESID 175 (V): H 7.327 7.327 8.098 -0.771 RESID 176 (P): C 176.351 176.351 176.768 -0.417 RESID 177 (Y): N 115.756 115.756 116.195 -0.439 RESID 177 (Y): C 175.011 175.011 175.585 -0.574 RESID 177 (Y): CA 56.756 56.756 57.580 -0.823 RESID 177 (Y): CB 37.507 37.507 38.868 -1.361 RESID 177 (Y): H 7.784 7.784 7.532 0.252 RESID 178 (V): N 111.428 111.428 114.067 -2.639 RESID 178 (V): C 173.417 173.417 175.931 -2.514 RESID 178 (V): CA 58.307 58.307 59.284 -0.977 RESID 178 (V): CB 34.602 34.602 34.205 0.397 RESID 178 (V): H 7.801 7.801 7.559 0.242 RESID 179 (E): N 118.581 118.581 119.714 -1.133 RESID 179 (E): C 175.225 175.225 175.483 -0.258 RESID 179 (E): CA 53.114 53.114 55.086 -1.972 RESID 179 (E): CB 32.712 32.712 29.928 2.784 RESID 179 (E): H 8.819 8.819 8.491 0.328 RESID 180 (K): N 124.167 124.167 120.558 3.609 RESID 180 (K): C 176.303 176.303 176.592 -0.289 RESID 180 (K): CA 57.318 57.318 56.113 1.205 RESID 180 (K): CB 31.675 31.675 33.269 -1.594 RESID 180 (K): H 8.775 8.775 7.760 1.015 RESID 181 (L): N 125.157 125.157 123.137 2.020 RESID 181 (L): C 176.462 176.462 176.083 0.379 RESID 181 (L): CA 54.470 54.470 53.656 0.814 RESID 181 (L): CB 41.625 41.625 43.340 -1.716 RESID 181 (L): H 8.084 8.084 8.441 -0.357 RESID 182 (V): N 123.167 123.167 126.713 -3.546 RESID 182 (V): C 175.983 175.983 173.500 2.483 RESID 182 (V): CA 61.613 61.613 64.021 -2.408 RESID 182 (V): CB 32.085 32.085 31.842 0.243 RESID 182 (V): H 8.345 8.345 8.671 -0.326 RESID 183 (R): N 125.775 125.775 126.846 -1.071 RESID 183 (R): CA 57.801 57.801 56.029 1.772 RESID 183 (R): CB 30.091 30.091 31.328 -1.237 RESID 183 (R): H 8.530 8.530 8.227 0.303 RESID 184 (S): C 173.239 173.239 173.935 -0.696 RESID 185 (S): N 116.511 116.511 112.627 3.884 RESID 185 (S): CA 58.428 58.428 56.374 2.054 RESID 185 (S): CB 69.737 69.737 63.603 6.134 RESID 185 (S): H 7.944 7.944 7.083 0.861 RESID 190 (H): C 176.953 176.953 172.830 4.123 RESID 190 (H): CA 54.229 54.229 55.818 -1.589 RESID 190 (H): CB 35.112 35.112 30.266 4.846 RESID 191 (G): N 109.491 109.491 107.396 2.095 RESID 191 (G): C 172.295 172.295 172.226 0.069 RESID 191 (G): CA 45.227 45.227 44.945 0.282 RESID 191 (G): H 8.719 8.719 8.325 0.394 RESID 192 (N): N 118.700 118.700 118.404 0.296 RESID 192 (N): HA 4.312 4.312 5.359 -1.047 RESID 192 (N): C 176.369 176.369 175.124 1.245 RESID 192 (N): CA 57.787 57.787 53.666 4.121 RESID 192 (N): H 7.508 7.508 8.598 -1.090 RESID 193 (R): N 120.743 120.743 119.484 1.259 RESID 193 (R): H 9.032 9.032 8.040 0.992 RESID 197 (S): HA 4.388 4.388 4.334 0.054 RESID 197 (S): C 174.133 174.133 175.113 -0.980 RESID 197 (S): CA 58.128 58.128 60.119 -1.991 RESID 197 (S): CB 62.966 62.966 62.851 0.115 RESID 198 (Y): N 121.435 121.435 119.474 1.961 RESID 198 (Y): HA 4.543 4.543 4.553 -0.010 RESID 198 (Y): C 176.230 176.230 176.165 0.065 RESID 198 (Y): CA 57.536 57.536 58.107 -0.571 RESID 198 (Y): CB 38.279 38.279 38.520 -0.241 RESID 198 (Y): H 8.071 8.071 7.927 0.144 RESID 199 (G): N 110.039 110.039 109.494 0.545 RESID 199 (G): C 173.475 173.475 173.227 0.248 RESID 199 (G): CA 44.805 44.805 45.422 -0.618 RESID 199 (G): H 8.162 8.162 7.878 0.284 RESID 200 (I): N 121.530 121.530 122.168 -0.638 RESID 200 (I): CA 58.102 58.102 57.914 0.188 RESID 200 (I): CB 37.760 37.760 38.779 -1.018 RESID 200 (I): H 7.851 7.851 8.484 -0.633 RESID 201 (P): C 176.485 176.485 176.236 0.249 RESID 201 (P): CA 53.893 53.893 64.234 -10.341 RESID 201 (P): CB 29.042 29.042 32.226 -3.184 RESID 202 (E): N 122.468 122.468 117.384 5.084 RESID 202 (E): CA 62.490 62.490 53.573 8.917 RESID 202 (E): CB 31.170 31.170 31.262 -0.092 RESID 202 (E): H 8.328 8.328 7.910 0.418 RESID 203 (P): CA 62.803 62.803 63.676 -0.873 RESID 203 (P): CB 31.220 31.220 32.240 -1.020 RESID 204 (A): N 123.251 123.251 121.009 2.242 RESID 204 (A): HA 4.180 4.180 4.522 -0.342 RESID 204 (A): CA 52.124 52.124 51.856 0.268 RESID 204 (A): CB 18.892 18.892 20.285 -1.393 RESID 204 (A): H 8.308 8.308 7.549 0.759 RESID 205 (H): N 117.874 117.874 124.022 -6.148 RESID 205 (H): C 173.282 173.282 176.126 -2.844 RESID 205 (H): H 8.045 8.045 8.802 -0.757 RESID 206 (A): N 125.519 125.519 131.319 -5.800 RESID 206 (A): HA 4.204 4.204 3.858 0.346 RESID 206 (A): CA 40.196 40.196 53.701 -13.505 RESID 206 (A): CB 19.407 19.407 17.393 2.014 RESID 206 (A): H 8.061 8.061 8.860 -0.799 RESID 207 (Y): N 120.381 120.381 122.154 -1.773 RESID 207 (Y): HA 4.570 4.570 4.374 0.196 RESID 207 (Y): CA 52.572 52.572 58.203 -5.631 RESID 207 (Y): CB 41.333 41.333 38.404 2.929 RESID 207 (Y): H 8.199 8.199 8.183 0.016 RESID 208 (A): HA 4.281 4.281 4.262 0.019 RESID 208 (A): C 177.736 177.736 176.318 1.418 RESID 208 (A): CA 52.084 52.084 52.275 -0.191 RESID 208 (A): CB 18.999 18.999 20.216 -1.217 RESID 209 (Q): N 119.295 119.295 119.353 -0.058 RESID 209 (Q): CA 61.474 61.474 53.309 8.165 RESID 209 (Q): CB 32.039 32.039 30.883 1.156 RESID 209 (Q): H 8.125 8.125 7.928 0.197 RESID 210 (P): HA 4.395 4.395 4.571 -0.176 RESID 210 (P): CA 62.584 62.584 62.430 0.154 RESID 211 (Q): HA 4.377 4.377 4.506 -0.129 RESID 211 (Q): CA 55.859 55.859 55.559 0.300 RESID 211 (Q): CB 29.577 29.577 27.907 1.670 RESID 212 (T): C 176.551 176.551 174.190 2.361 RESID 212 (T): CB 69.890 69.890 68.665 1.225 RESID 213 (T): N 108.487 108.487 119.322 -10.835 RESID 213 (T): CA 61.236 61.236 63.123 -1.887 RESID 213 (T): CB 69.091 69.091 69.832 -0.741 RESID 213 (T): H 8.243 8.243 8.154 0.089 RESID 214 (T): N 119.445 119.445 113.955 5.490 RESID 214 (T): CA 59.425 59.425 62.649 -3.224 RESID 214 (T): CB 69.251 69.251 67.507 1.744 RESID 214 (T): H 8.188 8.188 8.248 -0.060 RESID 215 (P): HA 4.361 4.361 4.385 -0.024 RESID 215 (P): C 175.422 175.422 176.130 -0.708 RESID 215 (P): CA 63.320 63.320 63.885 -0.565 RESID 215 (P): CB 31.918 31.918 31.558 0.360 RESID 216 (L): N 121.602 121.602 115.864 5.738 RESID 216 (L): CA 52.203 52.203 51.155 1.048 RESID 216 (L): CB 42.451 42.451 42.136 0.315 RESID 216 (L): H 7.891 7.891 7.458 0.433 RESID 217 (P): HA 4.398 4.398 4.604 -0.206 RESID 217 (P): C 176.577 176.577 176.657 -0.080 RESID 217 (P): CA 62.984 62.984 62.562 0.422 RESID 217 (P): CB 32.056 32.056 32.306 -0.250 RESID 218 (A): N 124.087 124.087 128.801 -4.714 RESID 218 (A): HA 4.309 4.309 4.219 0.090 RESID 218 (A): C 177.844 177.844 177.303 0.541 RESID 218 (A): CA 52.379 52.379 53.069 -0.690 RESID 218 (A): CB 19.133 19.133 19.199 -0.066 RESID 218 (A): H 8.261 8.261 8.612 -0.351 RESID 219 (V): N 118.942 118.942 118.664 0.278 RESID 219 (V): HA 4.142 4.142 3.785 0.357 RESID 219 (V): CA 62.102 62.102 61.873 0.229 RESID 219 (V): CB 32.923 32.923 31.061 1.861 RESID 219 (V): H 8.049 8.049 7.952 0.097 RESID 220 (S): N 119.207 119.207 119.683 -0.476 RESID 220 (S): HA 4.436 4.436 4.643 -0.207 RESID 220 (S): CA 57.813 57.813 58.503 -0.690 RESID 220 (S): CB 63.375 63.375 63.295 0.080 RESID 220 (S): H 8.275 8.275 8.311 -0.036 RESID 221 (G): N 110.973 110.973 112.808 -1.835 RESID 221 (G): C 173.962 173.962 174.248 -0.286 RESID 221 (G): CA 45.286 45.286 45.459 -0.173 RESID 221 (G): H 8.374 8.374 8.812 -0.438 RESID 222 (S): N 115.516 115.516 118.286 -2.770 RESID 222 (S): HA 4.763 4.763 4.815 -0.052 RESID 222 (S): CA 56.407 56.407 56.812 -0.405 RESID 222 (S): CB 63.993 63.993 63.776 0.217 RESID 222 (S): H 8.155 8.155 8.027 0.128 RESID 223 (P): HA 4.417 4.417 4.513 -0.096 RESID 223 (P): CA 63.805 63.805 62.650 1.155 RESID 223 (P): CB 32.090 32.090 32.327 -0.237 RESID 224 (G): N 109.149 109.149 112.382 -3.233 RESID 224 (G): C 173.813 173.813 173.396 0.417 RESID 224 (G): CA 44.512 44.512 45.014 -0.502 RESID 224 (G): H 8.376 8.376 8.753 -0.377 RESID 225 (A): N 123.599 123.599 123.172 0.427 RESID 225 (A): C 177.341 177.341 175.803 1.538 RESID 225 (A): CA 51.878 51.878 51.887 -0.009 RESID 225 (A): CB 19.169 19.169 20.678 -1.509 RESID 225 (A): H 7.959 7.959 7.608 0.351 RESID 226 (A): N 123.218 123.218 123.039 0.179 RESID 226 (A): HA 4.350 4.350 4.563 -0.213 RESID 226 (A): C 177.520 177.520 177.630 -0.110 RESID 226 (A): CA 52.535 52.535 51.606 0.929 RESID 226 (A): CB 19.171 19.171 18.570 0.601 RESID 226 (A): H 8.169 8.169 8.307 -0.138 RESID 227 (I): N 120.086 120.086 122.843 -2.757 RESID 227 (I): HA 4.201 4.201 4.106 0.095 RESID 227 (I): C 174.814 174.814 175.134 -0.320 RESID 227 (I): CA 60.929 60.929 61.189 -0.260 RESID 227 (I): CB 38.872 38.872 38.330 0.543 RESID 227 (I): H 8.037 8.037 8.592 -0.555 RESID 228 (T): N 117.224 117.224 112.675 4.549 RESID 228 (T): HA 4.203 4.203 4.200 0.003 RESID 228 (T): CA 57.108 57.108 62.357 -5.249 RESID 228 (T): CB 69.945 69.945 68.273 1.671 RESID 228 (T): H 7.775 7.775 7.792 -0.017 RESID 229 (P): HA 4.750 4.750 4.463 0.287 RESID 229 (P): CA 62.480 62.480 64.094 -1.615 RESID 229 (P): CB 33.995 33.995 32.422 1.573 RESID 230 (L): N 123.629 123.629 116.821 6.808 RESID 230 (L): CA 53.076 53.076 51.233 1.843 RESID 230 (L): CB 40.608 40.608 42.079 -1.471 RESID 230 (L): H 8.453 8.453 7.748 0.705 RESID 231 (P): HA 4.412 4.412 4.308 0.104 RESID 231 (P): C 176.571 176.571 176.980 -0.409 RESID 231 (P): CA 63.225 63.225 64.766 -1.541 RESID 231 (P): CB 31.191 31.191 32.311 -1.120 RESID 232 (S): N 115.169 115.169 113.519 1.650 RESID 232 (S): HA 4.450 4.450 4.597 -0.147 RESID 232 (S): CA 58.604 58.604 58.248 0.356 RESID 232 (S): CB 63.962 63.962 62.387 1.575 RESID 232 (S): H 8.280 8.280 7.969 0.311 RESID 233 (T): N 115.155 115.155 116.682 -1.527 RESID 233 (T): HA 4.351 4.351 4.525 -0.174 RESID 233 (T): C 177.237 177.237 175.761 1.476 RESID 233 (T): CA 61.939 61.939 61.951 -0.012 RESID 233 (T): CB 68.986 68.986 69.890 -0.904 RESID 233 (T): H 8.096 8.096 8.297 -0.201 RESID 234 (Q): N 122.040 122.040 119.770 2.270 RESID 234 (Q): HA 4.681 4.681 3.718 0.963 RESID 234 (Q): C 176.177 176.177 176.356 -0.179 RESID 234 (Q): CA 55.861 55.861 58.689 -2.828 RESID 234 (Q): CB 28.583 28.583 27.535 1.048 RESID 234 (Q): H 8.256 8.256 8.699 -0.443 RESID 235 (N): N 119.506 119.506 116.233 3.273 RESID 235 (N): HA 4.775 4.775 4.365 0.410 RESID 235 (N): C 174.974 174.974 175.122 -0.148 RESID 235 (N): CA 53.191 53.191 54.838 -1.647 RESID 235 (N): CB 38.511 38.511 38.051 0.460 RESID 235 (N): H 8.346 8.346 8.722 -0.376 RESID 236 (G): N 109.378 109.378 107.194 2.184 RESID 236 (G): CA 44.023 44.023 44.481 -0.458 RESID 236 (G): H 7.939 7.939 8.110 -0.171 RESID 237 (P): HA 4.336 4.336 4.829 -0.493 RESID 237 (P): C 175.942 175.942 175.669 0.273 RESID 237 (P): CA 62.797 62.797 61.752 1.045 RESID 237 (P): CB 27.421 27.421 31.943 -4.522 RESID 238 (V): N 120.535 120.535 124.049 -3.514 RESID 238 (V): HA 4.195 4.195 4.208 -0.013 RESID 238 (V): C 173.775 173.775 174.816 -1.041 RESID 238 (V): CA 61.173 61.173 61.724 -0.551 RESID 238 (V): CB 38.328 38.328 33.027 5.301 RESID 238 (V): H 7.986 7.986 7.957 0.029 RESID 239 (F): N 123.522 123.522 125.990 -2.468 RESID 239 (F): HA 5.539 5.539 5.466 0.073 RESID 239 (F): C 174.207 174.207 174.820 -0.613 RESID 239 (F): CA 56.993 56.993 56.342 0.652 RESID 239 (F): CB 41.743 41.743 40.955 0.788 RESID 239 (F): H 8.927 8.927 8.215 0.712 RESID 240 (A): N 120.871 120.871 126.019 -5.148 RESID 240 (A): HA 5.352 5.352 5.321 0.031 RESID 240 (A): C 174.639 174.639 175.660 -1.021 RESID 240 (A): CA 49.736 49.736 50.265 -0.529 RESID 240 (A): CB 23.480 23.480 22.789 0.691 RESID 240 (A): H 9.398 9.398 9.101 0.297 RESID 241 (K): N 121.227 121.227 121.891 -0.664 RESID 241 (K): HA 5.373 5.373 4.981 0.392 RESID 241 (K): C 176.772 176.772 175.868 0.904 RESID 241 (K): CA 53.128 53.128 53.903 -0.775 RESID 241 (K): CB 34.850 34.850 34.220 0.630 RESID 241 (K): H 8.947 8.947 8.853 0.094 RESID 242 (A): N 126.833 126.833 130.958 -4.125 RESID 242 (A): HA 4.764 4.764 4.561 0.203 RESID 242 (A): C 178.506 178.506 177.403 1.103 RESID 242 (A): CA 52.788 52.788 51.786 1.002 RESID 242 (A): CB 19.084 19.084 18.645 0.439 RESID 242 (A): H 9.373 9.373 8.547 0.826 RESID 243 (I): N 118.731 118.731 118.199 0.532 RESID 243 (I): HA 4.454 4.454 4.257 0.197 RESID 243 (I): C 174.773 174.773 175.791 -1.018 RESID 243 (I): CA 60.613 60.613 61.336 -0.723 RESID 243 (I): CB 39.232 39.232 38.254 0.978 RESID 243 (I): H 8.933 8.933 7.960 0.973 RESID 244 (Q): N 121.616 121.616 120.062 1.554 RESID 244 (Q): HA 4.283 4.283 4.439 -0.156 RESID 244 (Q): C 172.815 172.815 174.403 -1.588 RESID 244 (Q): CA 54.750 54.750 54.568 0.182 RESID 244 (Q): CB 31.469 31.469 32.262 -0.793 RESID 244 (Q): H 7.438 7.438 7.433 0.005 RESID 245 (K): N 124.215 124.215 125.374 -1.159 RESID 245 (K): HA 3.962 3.962 4.255 -0.293 RESID 245 (K): C 175.679 175.679 176.381 -0.702 RESID 245 (K): CA 56.413 56.413 57.139 -0.726 RESID 245 (K): CB 32.847 32.847 32.953 -0.106 RESID 245 (K): H 8.318 8.318 8.487 -0.169 RESID 246 (R): N 127.327 127.327 128.770 -1.443 RESID 246 (R): HA 4.221 4.221 4.649 -0.428 RESID 246 (R): CA 56.279 56.279 54.519 1.760 RESID 246 (R): CB 32.987 32.987 31.374 1.613 RESID 246 (R): H 9.248 9.248 8.939 0.309 RESID 249 (C): HA 4.260 4.260 4.180 0.080 RESID 249 (C): CA 55.886 55.886 57.698 -1.812 RESID 249 (C): CB 34.146 34.146 29.059 5.087 RESID 250 (A): HA 3.926 3.926 4.007 -0.081 RESID 250 (A): CA 54.344 54.344 54.281 0.063 RESID 250 (A): CB 18.342 18.342 18.622 -0.280 RESID 251 (Y): N 110.618 110.618 112.036 -1.418 RESID 251 (Y): HA 4.489 4.489 4.678 -0.189 RESID 251 (Y): C 175.286 175.286 175.007 0.279 RESID 251 (Y): CA 56.137 56.137 55.202 0.936 RESID 251 (Y): CB 37.203 37.203 37.968 -0.765 RESID 251 (Y): H 7.037 7.037 7.040 -0.003 RESID 252 (D): N 121.835 121.835 121.916 -0.081 RESID 252 (D): HA 4.763 4.763 4.861 -0.098 RESID 252 (D): CA 52.351 52.351 53.675 -1.324 RESID 252 (D): CB 39.995 39.995 42.663 -2.668 RESID 252 (D): H 7.339 7.339 7.688 -0.349 RESID 253 (K): N 123.177 123.177 119.386 3.791 RESID 253 (K): HA 4.270 4.270 4.456 -0.186 RESID 253 (K): C 177.724 177.724 177.126 0.598 RESID 253 (K): CA 57.036 57.036 56.828 0.208 RESID 253 (K): H 8.396 8.396 8.573 -0.177 RESID 254 (T): N 108.317 108.317 116.958 -8.641 RESID 254 (T): HA 4.517 4.517 4.349 0.168 RESID 254 (T): C 174.012 174.012 174.099 -0.087 RESID 254 (T): CA 61.036 61.036 62.247 -1.211 RESID 254 (T): CB 69.307 69.307 68.549 0.758 RESID 254 (T): H 8.217 8.217 8.206 0.011 RESID 255 (A): N 124.762 124.762 125.272 -0.510 RESID 255 (A): HA 4.524 4.524 4.888 -0.364 RESID 255 (A): C 176.630 176.630 176.892 -0.262 RESID 255 (A): CA 51.352 51.352 51.941 -0.588 RESID 255 (A): CB 20.135 20.135 19.159 0.977 RESID 255 (A): H 7.096 7.096 7.706 -0.610 RESID 256 (L): N 124.379 124.379 125.263 -0.884 RESID 256 (L): HA 4.328 4.328 4.390 -0.062 RESID 256 (L): C 176.007 176.007 175.986 0.021 RESID 256 (L): CA 53.502 53.502 54.418 -0.916 RESID 256 (L): CB 44.665 44.665 43.890 0.775 RESID 256 (L): H 8.889 8.889 8.242 0.647 RESID 257 (A): N 129.619 129.619 126.690 2.929 RESID 257 (A): HA 4.445 4.445 5.015 -0.570 RESID 257 (A): C 176.813 176.813 176.640 0.173 RESID 257 (A): CA 51.179 51.179 51.177 0.002 RESID 257 (A): CB 18.973 18.973 19.308 -0.335 RESID 257 (A): H 8.529 8.529 8.119 0.410 RESID 258 (L): N 119.300 119.300 125.434 -6.134 RESID 258 (L): HA 4.782 4.782 4.641 0.141 RESID 258 (L): CA 53.259 53.259 53.833 -0.574 RESID 258 (L): CB 45.972 45.972 45.821 0.151 RESID 258 (L): H 8.505 8.505 8.824 -0.319 RESID 259 (E): N 123.919 123.919 122.722 1.197 RESID 259 (E): HA 4.516 4.516 4.530 -0.014 RESID 259 (E): C 175.795 175.795 175.680 0.115 RESID 259 (E): CA 52.896 52.896 54.171 -1.275 RESID 259 (E): H 8.943 8.943 8.593 0.350 RESID 260 (V): N 122.122 122.122 120.596 1.526 RESID 260 (V): HA 2.923 2.923 4.136 -1.213 RESID 260 (V): C 177.964 177.964 177.459 0.505 RESID 260 (V): CA 65.417 65.417 63.595 1.822 RESID 260 (V): CB 30.668 30.668 30.878 -0.210 RESID 260 (V): H 8.956 8.956 8.443 0.513 RESID 261 (G): N 116.009 116.009 116.921 -0.912 RESID 261 (G): C 176.288 176.288 173.695 2.593 RESID 261 (G): CA 44.210 44.210 44.606 -0.396 RESID 261 (G): H 8.799 8.799 9.064 -0.265 RESID 262 (D): N 121.945 121.945 121.003 0.942 RESID 262 (D): HA 4.423 4.423 4.978 -0.555 RESID 262 (D): C 175.381 175.381 175.158 0.223 RESID 262 (D): CA 55.243 55.243 52.542 2.701 RESID 262 (D): CB 41.819 41.819 42.694 -0.875 RESID 262 (D): H 8.180 8.180 7.952 0.228 RESID 263 (I): N 121.452 121.452 123.503 -2.051 RESID 263 (I): HA 4.707 4.707 4.696 0.011 RESID 263 (I): C 174.996 174.996 176.167 -1.171 RESID 263 (I): CA 59.289 59.289 59.276 0.013 RESID 263 (I): CB 36.987 36.987 37.847 -0.860 RESID 263 (I): H 8.460 8.460 8.535 -0.075 RESID 264 (V): N 128.756 128.756 129.854 -1.098 RESID 264 (V): HA 4.309 4.309 4.048 0.261 RESID 264 (V): C 175.486 175.486 174.489 0.997 RESID 264 (V): CA 59.091 59.091 61.408 -2.317 RESID 264 (V): CB 34.541 34.541 31.767 2.774 RESID 264 (V): H 9.479 9.479 9.185 0.294 RESID 265 (K): N 128.101 128.101 130.030 -1.929 RESID 265 (K): HA 4.342 4.342 3.934 0.408 RESID 265 (K): C 175.531 175.531 175.023 0.508 RESID 265 (K): CA 55.620 55.620 55.320 0.300 RESID 265 (K): CB 33.149 33.149 32.317 0.832 RESID 265 (K): H 8.715 8.715 8.572 0.143 RESID 266 (V): N 129.537 129.537 128.217 1.320 RESID 266 (V): HA 4.333 4.333 4.368 -0.035 RESID 266 (V): C 176.166 176.166 174.723 1.443 RESID 266 (V): CA 63.339 63.339 61.146 2.193 RESID 266 (V): CB 30.712 30.712 34.182 -3.470 RESID 266 (V): H 9.073 9.073 8.312 0.761 RESID 267 (T): N 120.020 120.020 123.179 -3.159 RESID 267 (T): HA 4.189 4.189 4.452 -0.263 RESID 267 (T): C 176.054 176.054 175.269 0.785 RESID 267 (T): CA 62.204 62.204 62.876 -0.672 RESID 267 (T): CB 68.200 68.200 69.596 -1.396 RESID 267 (T): H 9.130 9.130 8.240 0.890 RESID 268 (R): N 120.839 120.839 122.001 -1.162 RESID 268 (R): HA 4.236 4.236 4.628 -0.392 RESID 268 (R): CA 56.321 56.321 54.979 1.342 RESID 268 (R): CB 33.049 33.049 32.473 0.576 RESID 268 (R): H 7.631 7.631 7.417 0.214 RESID 269 (M): N 125.443 125.443 123.053 2.390 RESID 269 (M): C 174.392 174.392 174.969 -0.577 RESID 269 (M): H 8.532 8.532 8.526 0.006 RESID 270 (N): N 119.125 119.125 123.929 -4.804 RESID 270 (N): HA 4.546 4.546 4.910 -0.364 RESID 270 (N): C 172.133 172.133 175.950 -3.817 RESID 270 (N): CA 53.639 53.639 52.359 1.280 RESID 270 (N): CB 39.845 39.845 39.856 -0.011 RESID 270 (N): H 6.631 6.631 9.002 -2.371 RESID 271 (I): N 122.532 122.532 118.928 3.604 RESID 271 (I): HA 4.417 4.417 4.135 0.282 RESID 271 (I): CA 63.348 63.348 62.075 1.273 RESID 271 (I): CB 38.198 38.198 37.349 0.849 RESID 271 (I): H 8.565 8.565 8.637 -0.072 RESID 272 (N): HA 4.527 4.527 4.648 -0.121 RESID 272 (N): C 176.259 176.259 176.034 0.225 RESID 272 (N): CA 53.225 53.225 53.413 -0.188 RESID 272 (N): CB 37.565 37.565 38.564 -0.999 RESID 273 (G): N 107.043 107.043 108.402 -1.359 RESID 273 (G): C 173.216 173.216 173.352 -0.136 RESID 273 (G): CA 45.299 45.299 45.139 0.160 RESID 273 (G): H 8.086 8.086 7.869 0.217 RESID 274 (Q): N 120.624 120.624 121.792 -1.168 RESID 274 (Q): HA 4.551 4.551 4.433 0.118 RESID 274 (Q): C 175.039 175.039 175.571 -0.532 RESID 274 (Q): CA 54.556 54.556 55.392 -0.836 RESID 274 (Q): CB 33.698 33.698 28.988 4.710 RESID 274 (Q): H 8.045 8.045 7.981 0.064 RESID 275 (W): N 125.596 125.596 125.764 -0.168 RESID 275 (W): HA 4.588 4.588 4.619 -0.031 RESID 275 (W): C 172.832 172.832 176.043 -3.211 RESID 275 (W): CA 55.296 55.296 54.157 1.139 RESID 275 (W): CB 31.393 31.393 30.280 1.113 RESID 275 (W): H 8.484 8.484 7.742 0.742 RESID 276 (E): N 119.012 119.012 120.513 -1.501 RESID 276 (E): HA 5.190 5.190 4.908 0.282 RESID 276 (E): C 176.553 176.553 176.501 0.052 RESID 276 (E): CA 54.288 54.288 56.134 -1.846 RESID 276 (E): CB 32.851 32.851 30.247 2.604 RESID 276 (E): H 8.643 8.643 8.518 0.125 RESID 277 (G): N 111.364 111.364 111.831 -0.467 RESID 277 (G): C 170.707 170.707 172.261 -1.554 RESID 277 (G): CA 46.723 46.723 43.858 2.865 RESID 277 (G): H 9.072 9.072 9.135 -0.063 RESID 278 (E): N 117.733 117.733 124.352 -6.619 RESID 278 (E): HA 5.748 5.748 5.219 0.529 RESID 278 (E): C 176.051 176.051 174.992 1.059 RESID 278 (E): CA 53.620 53.620 54.997 -1.377 RESID 278 (E): CB 33.742 33.742 31.745 1.996 RESID 278 (E): H 8.810 8.810 8.371 0.439 RESID 279 (V): N 123.834 123.834 125.696 -1.862 RESID 279 (V): HA 4.404 4.404 4.431 -0.027 RESID 279 (V): C 175.289 175.289 175.689 -0.400 RESID 279 (V): CA 61.166 61.166 60.157 1.009 RESID 279 (V): CB 34.123 34.123 35.343 -1.220 RESID 279 (V): H 8.887 8.887 9.050 -0.163 RESID 280 (N): N 126.025 126.025 123.783 2.242 RESID 280 (N): HA 4.435 4.435 4.442 -0.007 RESID 280 (N): C 175.205 175.205 175.449 -0.244 RESID 280 (N): CA 45.615 45.615 54.224 -8.608 RESID 280 (N): CB 37.386 37.386 38.097 -0.711 RESID 280 (N): H 9.322 9.322 9.195 0.127 RESID 281 (G): N 104.588 104.588 103.771 0.817 RESID 281 (G): C 173.944 173.944 173.473 0.471 RESID 281 (G): CA 45.224 45.224 44.954 0.270 RESID 281 (G): H 8.768 8.768 8.335 0.433 RESID 282 (R): N 122.567 122.567 122.112 0.455 RESID 282 (R): HA 4.559 4.559 4.548 0.011 RESID 282 (R): C 174.350 174.350 174.405 -0.055 RESID 282 (R): CA 54.933 54.933 55.101 -0.168 RESID 282 (R): CB 31.765 31.765 32.345 -0.580 RESID 282 (R): H 8.149 8.149 7.814 0.335 RESID 283 (K): N 121.565 121.565 128.665 -7.100 RESID 283 (K): HA 5.584 5.584 5.400 0.184 RESID 283 (K): CA 54.143 54.143 55.350 -1.207 RESID 283 (K): CB 36.040 36.040 33.949 2.091 RESID 283 (K): H 8.424 8.424 8.648 -0.224 RESID 284 (G): C 173.006 173.006 172.275 0.731 RESID 284 (G): CA 45.886 45.886 44.307 1.579 RESID 285 (L): N 119.673 119.673 120.660 -0.987 RESID 285 (L): HA 5.718 5.718 5.706 0.012 RESID 285 (L): C 178.657 178.657 176.336 2.321 RESID 285 (L): CA 53.656 53.656 53.729 -0.073 RESID 285 (L): CB 44.813 44.813 44.086 0.727 RESID 285 (L): H 8.734 8.734 8.668 0.066 RESID 286 (F): N 118.785 118.785 118.684 0.101 RESID 286 (F): HA 4.521 4.521 5.097 -0.576 RESID 286 (F): CA 57.592 57.592 54.738 2.854 RESID 286 (F): CB 40.669 40.669 39.823 0.846 RESID 286 (F): H 9.120 9.120 8.377 0.743 RESID 287 (P): HA 4.385 4.385 4.432 -0.047 RESID 287 (P): CA 62.814 62.814 62.266 0.548 RESID 287 (P): CB 32.133 32.133 31.357 0.776 RESID 288 (F): C 174.837 174.837 176.408 -1.571 RESID 288 (F): CA 59.020 59.020 60.334 -1.315 RESID 288 (F): CB 34.987 34.987 36.673 -1.687 RESID 289 (T): N 107.865 107.865 109.984 -2.119 RESID 289 (T): HA 3.589 3.589 3.703 -0.114 RESID 289 (T): C 176.125 176.125 174.866 1.259 RESID 289 (T): CA 62.243 62.243 63.986 -1.743 RESID 289 (T): CB 69.365 69.365 67.554 1.811 RESID 289 (T): H 6.453 6.453 7.454 -1.001 RESID 290 (H): N 119.462 119.462 117.820 1.642 RESID 290 (H): HA 4.196 4.196 4.776 -0.580 RESID 290 (H): C 175.165 175.165 174.220 0.945 RESID 290 (H): CA 57.635 57.635 57.085 0.550 RESID 290 (H): CB 29.840 29.840 31.298 -1.458 RESID 290 (H): H 7.835 7.835 7.875 -0.040 RESID 291 (V): N 110.050 110.050 113.430 -3.380 RESID 291 (V): HA 5.445 5.445 5.134 0.311 RESID 291 (V): C 173.386 173.386 174.888 -1.502 RESID 291 (V): CA 57.794 57.794 58.878 -1.084 RESID 291 (V): CB 35.784 35.784 35.009 0.775 RESID 291 (V): H 7.562 7.562 7.554 0.008 RESID 292 (K): N 119.445 119.445 120.650 -1.205 RESID 292 (K): HA 4.857 4.857 4.784 0.073 RESID 292 (K): C 176.512 176.512 175.640 0.872 RESID 292 (K): CA 54.647 54.647 54.653 -0.006 RESID 292 (K): CB 35.665 35.665 36.669 -1.004 RESID 292 (K): H 8.753 8.753 8.392 0.361 RESID 293 (I): N 128.707 128.707 124.284 4.423 RESID 293 (I): HA 4.509 4.509 4.297 0.212 RESID 293 (I): C 175.666 175.666 176.890 -1.224 RESID 293 (I): CA 62.563 62.563 61.607 0.956 RESID 293 (I): CB 38.076 38.076 36.765 1.311 RESID 293 (I): H 9.107 9.107 9.000 0.107 RESID 294 (F): N 126.638 126.638 124.449 2.189 RESID 294 (F): HA 4.898 4.898 4.825 0.073 RESID 294 (F): C 175.838 175.838 175.604 0.234 RESID 294 (F): CA 56.335 56.335 57.159 -0.824 RESID 294 (F): CB 41.196 41.196 40.913 0.283 RESID 294 (F): H 8.716 8.716 8.579 0.137 RESID 295 (D): N 122.961 122.961 121.779 1.182 RESID 295 (D): HA 5.003 5.003 4.111 0.892 RESID 295 (D): CA 50.602 50.602 54.416 -3.814 RESID 295 (D): CB 40.754 40.754 40.576 0.178 RESID 295 (D): H 8.418 8.418 7.276 1.142 RESID 296 (P): HA 4.524 4.524 4.395 0.129 RESID 296 (P): C 176.807 176.807 176.833 -0.026 RESID 296 (P): CA 62.987 62.987 62.981 0.006 RESID 296 (P): CB 32.033 32.033 30.445 1.588 RESID 297 (Q): N 120.729 120.729 116.147 4.582 RESID 297 (Q): HA 4.274 4.274 3.866 0.408 RESID 297 (Q): CA 56.427 56.427 58.069 -1.642 RESID 297 (Q): CB 28.819 28.819 27.653 1.166 RESID 297 (Q): H 8.551 8.551 8.471 0.080 RESID 299 (P): C 176.936 176.936 177.785 -0.849 RESID 299 (P): CA 63.406 63.406 65.076 -1.670 RESID 299 (P): CB 31.421 31.421 31.655 -0.234 RESID 300 (D): N 119.609 119.609 118.113 1.496 RESID 300 (D): C 176.344 176.344 177.530 -1.186 RESID 300 (D): CA 54.178 54.178 56.868 -2.690 RESID 300 (D): CB 40.661 40.661 40.418 0.243 RESID 300 (D): H 8.239 8.239 8.502 -0.263 RESID 301 (E): N 120.462 120.462 118.421 2.041 RESID 301 (E): CA 56.188 56.188 57.099 -0.911 RESID 301 (E): CB 29.507 29.507 29.738 -0.230 RESID 301 (E): H 8.084 8.084 7.929 0.155 N HA C CA CB H RESID 3 (S): ----- 0.389 -0.153 -2.009 1.660 ----- RESID 4 (A): -1.783 -0.211 ----- 0.794 0.922 0.186 RESID 5 (R): -7.078 -0.071 1.034 1.559 1.031 0.609 RESID 6 (F): -7.297 -0.058 -1.717 0.321 -0.305 -0.181 RESID 7 (D): -1.563 0.484 ----- -4.017 0.140 0.206 RESID 8 (S): ----- -0.309 0.030 1.817 -0.332 ----- RESID 9 (S): -1.127 -0.323 0.879 0.343 0.042 0.680 RESID 10 (D): -0.568 0.164 -2.620 -2.097 -1.529 -0.905 RESID 11 (R): -1.290 -1.112 0.148 -0.609 13.527 -0.360 RESID 12 (S): -0.074 0.514 0.575 0.920 0.548 -0.414 RESID 13 (A): 0.065 -0.078 0.775 -0.038 -0.671 -0.027 RESID 14 (W): -4.434 0.158 -0.518 0.040 1.747 -0.536 RESID 15 (Y): -2.392 0.729 0.627 -1.673 -0.434 0.663 RESID 16 (M): -1.906 0.114 ----- 0.106 7.667 0.558 RESID 17 (G): ----- ----- ----- 0.362 ----- ----- RESID 18 (P): ----- 0.129 0.017 0.366 -1.226 ----- RESID 19 (V): 4.032 -0.411 1.061 1.868 -2.150 0.020 RESID 20 (S): 9.642 -0.433 ----- 1.027 -0.056 0.686 RESID 21 (R): 1.165 -0.589 -0.125 0.038 0.160 0.397 RESID 22 (Q): -1.362 -0.030 ----- 0.459 1.550 0.144 RESID 23 (E): 2.072 0.030 0.317 0.001 2.690 0.329 RESID 24 (A): 0.619 -0.277 -1.198 0.262 -0.103 0.588 RESID 25 (Q): -0.630 -0.142 -0.277 1.462 0.725 0.649 RESID 26 (T): 0.942 -0.187 -0.258 0.204 0.137 0.454 RESID 27 (R): -0.423 -0.144 -0.180 0.901 0.092 0.032 RESID 28 (L): -1.724 -0.232 1.259 1.691 2.166 0.024 RESID 29 (Q): 0.148 -0.309 1.069 1.300 0.244 0.755 RESID 30 (G): 2.935 ----- 0.555 -0.433 ----- 0.129 RESID 31 (Q): -2.907 0.617 0.456 -4.341 1.361 -0.226 RESID 32 (R): 7.292 -0.466 0.101 1.090 -1.584 1.024 RESID 33 (H): 6.571 0.367 0.775 -0.639 -0.406 0.089 RESID 34 (G): 5.312 ----- 3.396 0.300 ----- 0.766 RESID 35 (M): 5.545 -0.213 -0.556 0.960 -2.776 1.081 RESID 36 (F): 5.889 0.222 -0.577 0.229 2.318 0.108 RESID 37 (L): -1.554 -0.532 -0.891 0.799 -0.676 0.159 RESID 38 (V): -1.634 0.858 -1.879 -0.831 0.843 0.497 RESID 39 (R): -2.864 0.430 0.599 -0.780 2.118 1.048 RESID 40 (D): 2.498 0.073 -0.269 -0.474 -1.812 0.041 RESID 41 (S): -7.230 0.341 ----- -3.754 -0.058 -0.782 RESID 42 (S): 16.878 0.145 ----- 0.077 1.499 2.147 RESID 43 (T): ----- -0.343 ----- 2.062 -1.548 ----- RESID 44 (C): ----- 0.135 ----- -4.211 11.136 ----- RESID 45 (P): ----- -0.116 1.020 -0.360 0.048 ----- RESID 46 (G): 1.484 ----- 0.734 0.416 ----- 0.056 RESID 47 (D): -1.095 0.622 1.587 -1.329 -0.321 0.446 RESID 48 (Y): 2.758 0.103 -1.847 0.071 0.421 -0.232 RESID 49 (V): -0.216 0.236 -0.206 -0.914 0.249 0.988 RESID 50 (L): -1.394 -0.243 -0.395 -0.356 1.137 0.105 RESID 51 (S): 2.934 0.566 -0.453 1.845 0.857 0.180 RESID 52 (V): -2.866 0.418 0.016 -1.368 1.031 0.390 RESID 53 (S): -1.845 0.131 1.534 -0.128 -0.857 -0.356 RESID 54 (E): 4.172 -0.126 0.279 1.158 -0.307 0.735 RESID 55 (N): 6.319 0.099 -0.798 0.608 -0.183 0.321 RESID 56 (S): 0.726 0.111 0.825 0.595 -0.686 2.473 RESID 57 (R): 4.652 0.734 0.492 -0.690 1.035 0.682 RESID 58 (V): -0.964 0.396 -0.362 -0.634 2.952 0.022 RESID 59 (S): 1.916 0.140 -1.090 -1.696 2.772 1.095 RESID 60 (H): -4.787 0.251 0.260 -0.503 3.072 -0.440 RESID 61 (Y): -0.762 -0.114 ----- 0.300 2.029 0.059 RESID 62 (I): ----- 0.093 -0.687 -0.055 -0.308 ----- RESID 63 (I): -0.334 -0.094 0.938 -0.334 0.783 0.324 RESID 64 (N): -3.690 -0.340 0.659 0.100 1.243 0.303 RESID 65 (S): 4.023 0.237 -0.085 0.107 -0.505 0.337 RESID 66 (L): -2.209 0.032 ----- 0.184 0.057 -0.421 RESID 68 (N): ----- -0.168 -0.788 0.220 -0.544 ----- RESID 69 (R): -2.488 0.056 ----- 0.222 -0.688 0.345 RESID 70 (R): 1.116 -0.409 0.486 1.788 -1.351 -0.529 RESID 71 (F): -1.073 -0.065 -0.525 0.722 1.041 0.286 RESID 72 (K): -2.337 0.479 -0.668 -0.384 1.438 0.562 RESID 73 (I): -4.739 -0.393 -0.257 -0.797 1.359 -0.025 RESID 74 (G): -0.531 ----- 0.513 0.335 ----- 0.201 RESID 75 (D): 0.613 -0.065 0.274 -0.265 -1.166 0.395 RESID 76 (Q): -0.339 ----- -0.711 -0.436 0.574 0.419 RESID 77 (E): -2.250 ----- 0.290 -1.156 2.962 -0.595 RESID 78 (F): -4.334 -0.019 -0.983 0.338 4.041 1.065 RESID 79 (D): 0.390 -0.077 -0.509 0.006 0.295 0.354 RESID 80 (H): -1.324 -0.097 0.050 -0.765 1.008 0.069 RESID 81 (L): -0.077 -0.307 ----- -0.599 -0.529 -0.243 RESID 82 (P): ----- -0.267 -1.628 2.399 0.283 ----- RESID 83 (A): 3.238 -0.137 0.969 0.637 0.005 0.876 RESID 84 (L): 5.492 -1.186 -0.497 1.107 1.677 -0.374 RESID 85 (L): -0.777 -0.356 0.529 0.206 0.024 0.369 RESID 86 (E): -1.890 -0.428 1.436 0.660 0.193 0.649 RESID 87 (F): -0.909 0.041 2.276 1.413 1.109 0.242 RESID 88 (Y): 0.380 0.725 -2.227 2.820 -0.350 -0.375 RESID 89 (K): -0.677 0.452 1.229 0.659 1.734 0.050 RESID 90 (I): 0.159 0.096 -1.148 0.007 1.961 -0.468 RESID 91 (H): 0.695 0.005 -2.734 -1.598 -1.472 0.232 RESID 92 (Y): 2.418 -0.204 2.117 0.702 3.866 0.755 RESID 93 (L): 5.146 0.009 -2.000 -0.374 -2.942 -0.637 RESID 94 (D): 7.673 0.337 0.146 1.946 0.642 0.516 RESID 95 (T): -5.003 -0.172 1.416 -2.546 1.531 0.866 RESID 96 (T): -0.308 0.206 -1.244 -2.127 0.981 -1.027 RESID 97 (T): 1.550 1.337 2.127 -2.893 2.783 -0.796 RESID 98 (L): -5.973 -0.136 0.953 5.154 0.935 0.619 RESID 99 (I): -0.237 0.324 -1.032 -0.252 1.853 0.957 RESID 100 (E): 0.401 ----- ----- -0.607 -0.078 -1.109 RESID 101 (P): ----- 1.124 -0.061 -8.384 -0.540 ----- RESID 102 (A): 1.334 0.121 ----- -0.356 -0.388 -0.074 RESID 103 (P): ----- -0.072 ----- -0.680 0.093 ----- RESID 104 (R): ----- -0.284 ----- 0.245 ----- ----- RESID 106 (P): ----- ----- -0.917 -4.872 -0.349 ----- RESID 107 (S): 2.511 ----- ----- 5.927 0.061 -0.167 RESID 109 (P): ----- ----- 0.813 -0.321 -1.638 ----- RESID 110 (M): 2.475 ----- 2.129 -0.808 0.526 0.587 RESID 111 (G): -2.051 ----- 4.945 -0.373 ----- 0.532 RESID 112 (S): -0.772 ----- ----- -1.469 -0.932 -0.168 RESID 113 (V): ----- ----- -0.067 ----- ----- ----- RESID 114 (S): 6.428 ----- 1.351 0.491 -1.601 0.622 RESID 115 (A): 1.270 ----- ----- 0.833 -1.761 -0.142 RESID 119 (P): ----- ----- 0.806 ----- ----- ----- RESID 120 (T): 4.517 ----- 0.884 -0.853 -0.396 0.376 RESID 121 (A): -2.432 ----- ----- 0.893 -1.283 -0.493 RESID 122 (E): ----- ----- 1.097 ----- ----- ----- RESID 123 (D): 1.275 ----- 0.977 -1.424 -0.652 -0.372 RESID 124 (N): -0.944 ----- 0.416 -0.048 -1.375 -0.133 RESID 125 (L): 1.042 ----- 0.191 -1.279 0.218 -0.886 RESID 126 (E): 4.311 ----- -0.300 -1.766 -0.209 0.306 RESID 127 (Y): 1.938 ----- 1.553 -1.253 2.661 0.239 RESID 128 (V): -11.943 ----- -1.460 -3.273 0.568 -0.034 RESID 129 (R): -6.444 ----- 0.883 -1.347 0.166 0.874 RESID 130 (T): 2.799 ----- ----- -0.242 -1.206 0.467 RESID 131 (L): -1.944 ----- -1.633 -0.985 0.761 1.041 RESID 132 (Y): -5.274 ----- -1.844 -5.202 2.853 -0.332 RESID 133 (D): -1.113 ----- 1.171 -0.997 1.127 0.076 RESID 134 (F): -3.197 ----- ----- -2.262 -0.435 1.544 RESID 136 (G): ----- ----- -3.409 ----- ----- ----- RESID 137 (N): 3.580 ----- 0.911 -9.544 ----- 1.151 RESID 138 (D): 1.759 ----- 2.448 -0.293 ----- 0.185 RESID 139 (A): 2.948 ----- -0.721 0.436 -1.369 0.040 RESID 140 (E): -3.071 ----- 1.253 -2.058 -1.656 0.167 RESID 141 (D): 2.441 ----- 0.794 1.619 -1.578 -0.228 RESID 142 (L): 0.807 ----- ----- -2.227 -1.262 1.426 RESID 143 (P): ----- ----- 2.206 ----- ----- ----- RESID 144 (F): -6.062 ----- 0.145 0.957 -0.350 1.290 RESID 145 (K): 1.251 ----- -1.019 -1.390 -1.121 0.758 RESID 146 (K): 3.183 ----- ----- 1.319 1.201 0.323 RESID 147 (G): ----- ----- 1.425 ----- ----- ----- RESID 148 (E): 1.722 ----- -0.072 2.401 -0.794 0.176 RESID 149 (I): -2.105 ----- 1.694 -2.120 -1.512 -0.252 RESID 150 (L): 1.879 ----- ----- -0.856 -1.516 -0.092 RESID 151 (V): ----- ----- -0.522 ----- ----- ----- RESID 152 (I): -3.712 ----- ----- -1.663 -0.693 0.066 RESID 153 (I): -2.226 ----- 1.124 ----- ----- ----- RESID 154 (E): -0.286 ----- -0.508 0.481 0.095 -0.402 RESID 155 (K): -2.781 ----- ----- -0.138 -0.029 -0.028 RESID 157 (E): ----- ----- -0.899 -0.532 0.667 ----- RESID 158 (E): -1.115 ----- 1.501 0.930 -0.291 0.002 RESID 159 (Q): -7.191 ----- 1.523 -1.280 -1.046 0.220 RESID 160 (W): 1.217 ----- -1.482 0.539 -0.177 -0.555 RESID 161 (W): -2.034 ----- -1.338 -2.452 1.146 -1.007 RESID 162 (S): -4.758 ----- 0.941 -1.381 1.018 -0.376 RESID 163 (A): 2.494 ----- ----- 0.043 3.350 0.447 RESID 164 (R): -3.865 ----- 0.002 -1.317 3.718 0.015 RESID 165 (N): 0.879 ----- 1.527 -3.988 -0.025 -0.276 RESID 166 (K): -2.874 ----- -0.427 -0.079 -1.417 -0.455 RESID 167 (D): 2.341 ----- -0.313 -1.115 0.066 -0.977 RESID 168 (G): 0.590 ----- 0.397 -0.254 ----- 0.092 RESID 169 (R): 4.372 ----- ----- 1.419 -2.313 -0.221 RESID 170 (V): ----- ----- 2.481 ----- ----- ----- RESID 171 (G): -1.746 ----- -1.476 0.768 ----- 0.360 RESID 172 (M): -3.828 ----- 1.634 -3.252 -3.022 1.021 RESID 173 (I): -3.563 ----- ----- -1.595 0.374 0.391 RESID 174 (P): ----- ----- -0.889 4.743 -1.575 ----- RESID 175 (V): 3.297 ----- ----- -7.697 ----- -0.771 RESID 176 (P): ----- ----- -0.417 ----- ----- ----- RESID 177 (Y): -0.439 ----- -0.574 -0.823 -1.361 0.252 RESID 178 (V): -2.639 ----- -2.514 -0.977 0.397 0.242 RESID 179 (E): -1.133 ----- -0.258 -1.972 2.784 0.328 RESID 180 (K): 3.609 ----- -0.289 1.205 -1.594 1.015 RESID 181 (L): 2.020 ----- 0.379 0.814 -1.716 -0.357 RESID 182 (V): -3.546 ----- 2.483 -2.408 0.243 -0.326 RESID 183 (R): -1.071 ----- ----- 1.772 -1.237 0.303 RESID 184 (S): ----- ----- -0.696 ----- ----- ----- RESID 185 (S): 3.884 ----- ----- 2.054 6.134 0.861 RESID 190 (H): ----- ----- 4.123 -1.589 4.846 ----- RESID 191 (G): 2.095 ----- 0.069 0.282 ----- 0.394 RESID 192 (N): 0.296 -1.047 1.245 4.121 ----- -1.090 RESID 193 (R): 1.259 ----- ----- ----- ----- 0.992 RESID 197 (S): ----- 0.054 -0.980 -1.991 0.115 ----- RESID 198 (Y): 1.961 -0.010 0.065 -0.571 -0.241 0.144 RESID 199 (G): 0.545 ----- 0.248 -0.618 ----- 0.284 RESID 200 (I): -0.638 ----- ----- 0.188 -1.018 -0.633 RESID 201 (P): ----- ----- 0.249 -10.341 -3.184 ----- RESID 202 (E): 5.084 ----- ----- 8.917 -0.092 0.418 RESID 203 (P): ----- ----- ----- -0.873 -1.020 ----- RESID 204 (A): 2.242 -0.342 ----- 0.268 -1.393 0.759 RESID 205 (H): -6.148 ----- -2.844 ----- ----- -0.757 RESID 206 (A): -5.800 0.346 ----- -13.505 2.014 -0.799 RESID 207 (Y): -1.773 0.196 ----- -5.631 2.929 0.016 RESID 208 (A): ----- 0.019 1.418 -0.191 -1.217 ----- RESID 209 (Q): -0.058 ----- ----- 8.165 1.156 0.197 RESID 210 (P): ----- -0.176 ----- 0.154 ----- ----- RESID 211 (Q): ----- -0.129 ----- 0.300 1.670 ----- RESID 212 (T): ----- ----- 2.361 ----- 1.225 ----- RESID 213 (T): -10.835 ----- ----- -1.887 -0.741 0.089 RESID 214 (T): 5.490 ----- ----- -3.224 1.744 -0.060 RESID 215 (P): ----- -0.024 -0.708 -0.565 0.360 ----- RESID 216 (L): 5.738 ----- ----- 1.048 0.315 0.433 RESID 217 (P): ----- -0.206 -0.080 0.422 -0.250 ----- RESID 218 (A): -4.714 0.090 0.541 -0.690 -0.066 -0.351 RESID 219 (V): 0.278 0.357 ----- 0.229 1.861 0.097 RESID 220 (S): -0.476 -0.207 ----- -0.690 0.080 -0.036 RESID 221 (G): -1.835 ----- -0.286 -0.173 ----- -0.438 RESID 222 (S): -2.770 -0.052 ----- -0.405 0.217 0.128 RESID 223 (P): ----- -0.096 ----- 1.155 -0.237 ----- RESID 224 (G): -3.233 ----- 0.417 -0.502 ----- -0.377 RESID 225 (A): 0.427 ----- 1.538 -0.009 -1.509 0.351 RESID 226 (A): 0.179 -0.213 -0.110 0.929 0.601 -0.138 RESID 227 (I): -2.757 0.095 -0.320 -0.260 0.543 -0.555 RESID 228 (T): 4.549 0.003 ----- -5.249 1.671 -0.017 RESID 229 (P): ----- 0.287 ----- -1.615 1.573 ----- RESID 230 (L): 6.808 ----- ----- 1.843 -1.471 0.705 RESID 231 (P): ----- 0.104 -0.409 -1.541 -1.120 ----- RESID 232 (S): 1.650 -0.147 ----- 0.356 1.575 0.311 RESID 233 (T): -1.527 -0.174 1.476 -0.012 -0.904 -0.201 RESID 234 (Q): 2.270 0.963 -0.179 -2.828 1.048 -0.443 RESID 235 (N): 3.273 0.410 -0.148 -1.647 0.460 -0.376 RESID 236 (G): 2.184 ----- ----- -0.458 ----- -0.171 RESID 237 (P): ----- -0.493 0.273 1.045 -4.522 ----- RESID 238 (V): -3.514 -0.013 -1.041 -0.551 5.301 0.029 RESID 239 (F): -2.468 0.073 -0.613 0.652 0.788 0.712 RESID 240 (A): -5.148 0.031 -1.021 -0.529 0.691 0.297 RESID 241 (K): -0.664 0.392 0.904 -0.775 0.630 0.094 RESID 242 (A): -4.125 0.203 1.103 1.002 0.439 0.826 RESID 243 (I): 0.532 0.197 -1.018 -0.723 0.978 0.973 RESID 244 (Q): 1.554 -0.156 -1.588 0.182 -0.793 0.005 RESID 245 (K): -1.159 -0.293 -0.702 -0.726 -0.106 -0.169 RESID 246 (R): -1.443 -0.428 ----- 1.760 1.613 0.309 RESID 249 (C): ----- 0.080 ----- -1.812 5.087 ----- RESID 250 (A): ----- -0.081 ----- 0.063 -0.280 ----- RESID 251 (Y): -1.418 -0.189 0.279 0.936 -0.765 -0.003 RESID 252 (D): -0.081 -0.098 ----- -1.324 -2.668 -0.349 RESID 253 (K): 3.791 -0.186 0.598 0.208 ----- -0.177 RESID 254 (T): -8.641 0.168 -0.087 -1.211 0.758 0.011 RESID 255 (A): -0.510 -0.364 -0.262 -0.588 0.977 -0.610 RESID 256 (L): -0.884 -0.062 0.021 -0.916 0.775 0.647 RESID 257 (A): 2.929 -0.570 0.173 0.002 -0.335 0.410 RESID 258 (L): -6.134 0.141 ----- -0.574 0.151 -0.319 RESID 259 (E): 1.197 -0.014 0.115 -1.275 ----- 0.350 RESID 260 (V): 1.526 -1.213 0.505 1.822 -0.210 0.513 RESID 261 (G): -0.912 ----- 2.593 -0.396 ----- -0.265 RESID 262 (D): 0.942 -0.555 0.223 2.701 -0.875 0.228 RESID 263 (I): -2.051 0.011 -1.171 0.013 -0.860 -0.075 RESID 264 (V): -1.098 0.261 0.997 -2.317 2.774 0.294 RESID 265 (K): -1.929 0.408 0.508 0.300 0.832 0.143 RESID 266 (V): 1.320 -0.035 1.443 2.193 -3.470 0.761 RESID 267 (T): -3.159 -0.263 0.785 -0.672 -1.396 0.890 RESID 268 (R): -1.162 -0.392 ----- 1.342 0.576 0.214 RESID 269 (M): 2.390 ----- -0.577 ----- ----- 0.006 RESID 270 (N): -4.804 -0.364 -3.817 1.280 -0.011 -2.371 RESID 271 (I): 3.604 0.282 ----- 1.273 0.849 -0.072 RESID 272 (N): ----- -0.121 0.225 -0.188 -0.999 ----- RESID 273 (G): -1.359 ----- -0.136 0.160 ----- 0.217 RESID 274 (Q): -1.168 0.118 -0.532 -0.836 4.710 0.064 RESID 275 (W): -0.168 -0.031 -3.211 1.139 1.113 0.742 RESID 276 (E): -1.501 0.282 0.052 -1.846 2.604 0.125 RESID 277 (G): -0.467 ----- -1.554 2.865 ----- -0.063 RESID 278 (E): -6.619 0.529 1.059 -1.377 1.996 0.439 RESID 279 (V): -1.862 -0.027 -0.400 1.009 -1.220 -0.163 RESID 280 (N): 2.242 -0.007 -0.244 -8.608 -0.711 0.127 RESID 281 (G): 0.817 ----- 0.471 0.270 ----- 0.433 RESID 282 (R): 0.455 0.011 -0.055 -0.168 -0.580 0.335 RESID 283 (K): -7.100 0.184 ----- -1.207 2.091 -0.224 RESID 284 (G): ----- ----- 0.731 1.579 ----- ----- RESID 285 (L): -0.987 0.012 2.321 -0.073 0.727 0.066 RESID 286 (F): 0.101 -0.576 ----- 2.854 0.846 0.743 RESID 287 (P): ----- -0.047 ----- 0.548 0.776 ----- RESID 288 (F): ----- ----- -1.571 -1.315 -1.687 ----- RESID 289 (T): -2.119 -0.114 1.259 -1.743 1.811 -1.001 RESID 290 (H): 1.642 -0.580 0.945 0.550 -1.458 -0.040 RESID 291 (V): -3.380 0.311 -1.502 -1.084 0.775 0.008 RESID 292 (K): -1.205 0.073 0.872 -0.006 -1.004 0.361 RESID 293 (I): 4.423 0.212 -1.224 0.956 1.311 0.107 RESID 294 (F): 2.189 0.073 0.234 -0.824 0.283 0.137 RESID 295 (D): 1.182 0.892 ----- -3.814 0.178 1.142 RESID 296 (P): ----- 0.129 -0.026 0.006 1.588 ----- RESID 297 (Q): 4.582 0.408 ----- -1.642 1.166 0.080 RESID 299 (P): ----- ----- -0.849 -1.670 -0.234 ----- RESID 300 (D): 1.496 ----- -1.186 -2.690 0.243 -0.263 RESID 301 (E): 2.041 ----- ----- -0.911 -0.230 0.155 DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 232 Average Difference: 0.138 +/- 3.525 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 198 Average Difference: -0.033 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 211 Average Difference: -0.108 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 2.294 ppm Count: 267 Average Difference: 0.395 +/- 2.264 ppm DATA CS_STAT_INFO CB RMS: 1.997 ppm Count: 242 Average Difference: -0.408 +/- 1.959 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 231 Average Difference: -0.155 +/- 0.567 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.746 -0.225 RESID 2 (S): CA 58.326 58.326 57.978 0.348 RESID 2 (S): CB 64.062 64.062 63.181 0.881 RESID 3 (S): HA 4.465 4.465 4.255 0.210 RESID 3 (S): C 173.887 173.887 174.538 -0.651 RESID 3 (S): CA 58.374 58.374 60.004 -1.629 RESID 3 (S): CB 63.920 63.920 63.470 0.450 RESID 4 (A): N 124.755 124.755 125.188 -0.433 RESID 4 (A): HA 4.547 4.547 4.628 -0.081 RESID 4 (A): CA 52.737 52.737 51.975 0.762 RESID 4 (A): CB 19.636 19.636 18.410 1.226 RESID 4 (A): H 8.244 8.244 8.042 0.202 RESID 5 (R): N 120.383 120.383 125.159 -4.776 RESID 5 (R): HA 4.524 4.524 4.805 -0.281 RESID 5 (R): C 175.611 175.611 174.722 0.889 RESID 5 (R): CA 56.082 56.082 55.267 0.815 RESID 5 (R): CB 30.695 30.695 30.078 0.617 RESID 5 (R): H 8.727 8.727 8.103 0.624 RESID 6 (F): N 115.159 115.159 120.353 -5.194 RESID 6 (F): HA 4.786 4.786 4.924 -0.138 RESID 6 (F): C 172.076 172.076 174.754 -2.678 RESID 6 (F): CA 56.640 56.640 56.220 0.420 RESID 6 (F): CB 40.378 40.378 40.089 0.289 RESID 6 (F): H 7.536 7.536 7.721 -0.185 RESID 7 (D): N 121.846 121.846 122.268 -0.422 RESID 7 (D): HA 4.846 4.846 4.504 0.342 RESID 7 (D): CA 52.327 52.327 56.093 -3.766 RESID 7 (D): CB 41.298 41.298 41.219 0.079 RESID 7 (D): H 9.062 9.062 9.093 -0.031 RESID 8 (S): HA 3.950 3.950 4.318 -0.368 RESID 8 (S): C 174.705 174.705 175.181 -0.476 RESID 8 (S): CA 61.937 61.937 60.312 1.625 RESID 8 (S): CB 62.260 62.260 62.444 -0.184 RESID 9 (S): N 114.373 114.373 115.590 -1.217 RESID 9 (S): HA 4.529 4.529 4.792 -0.263 RESID 9 (S): C 175.089 175.089 174.054 1.035 RESID 9 (S): CA 59.851 59.851 60.641 -0.790 RESID 9 (S): CB 64.246 64.246 63.989 0.257 RESID 9 (S): H 8.722 8.722 8.357 0.365 RESID 10 (D): N 121.818 121.818 122.616 -0.798 RESID 10 (D): HA 4.730 4.730 4.552 0.178 RESID 10 (D): C 174.455 174.455 177.039 -2.584 RESID 10 (D): CA 52.432 52.432 54.787 -2.355 RESID 10 (D): CB 39.607 39.607 41.199 -1.592 RESID 10 (D): H 7.600 7.600 8.468 -0.868 RESID 11 (R): N 125.238 125.238 126.078 -0.840 RESID 11 (R): HA 1.936 1.936 3.000 -1.064 RESID 11 (R): C 176.916 176.916 177.480 -0.564 RESID 11 (R): CA 57.451 57.451 57.754 -0.303 RESID 11 (R): CB 43.014 43.014 29.344 13.670 RESID 11 (R): H 7.739 7.739 8.267 -0.528 RESID 12 (S): N 112.065 112.065 113.173 -1.108 RESID 12 (S): HA 4.695 4.695 4.214 0.481 RESID 12 (S): C 175.092 175.092 174.217 0.875 RESID 12 (S): CA 60.785 60.785 60.414 0.371 RESID 12 (S): CB 62.889 62.889 62.785 0.104 RESID 12 (S): H 7.888 7.888 7.865 0.023 RESID 13 (A): N 122.249 122.249 122.761 -0.512 RESID 13 (A): HA 4.216 4.216 4.237 -0.021 RESID 13 (A): C 178.069 178.069 177.260 0.809 RESID 13 (A): CA 53.562 53.562 53.906 -0.344 RESID 13 (A): CB 19.339 19.339 19.586 -0.247 RESID 13 (A): H 7.418 7.418 7.522 -0.104 RESID 14 (W): N 107.433 107.433 111.780 -4.347 RESID 14 (W): HA 4.785 4.785 4.652 0.133 RESID 14 (W): C 175.286 175.286 175.685 -0.399 RESID 14 (W): CA 55.212 55.212 55.319 -0.106 RESID 14 (W): CB 32.776 32.776 30.645 2.131 RESID 14 (W): H 6.273 6.273 6.773 -0.500 RESID 15 (Y): N 122.315 122.315 124.664 -2.349 RESID 15 (Y): HA 5.436 5.436 4.694 0.742 RESID 15 (Y): C 175.325 175.325 174.746 0.579 RESID 15 (Y): CA 56.609 56.609 58.385 -1.776 RESID 15 (Y): CB 36.940 36.940 37.280 -0.340 RESID 15 (Y): H 8.221 8.221 7.829 0.392 RESID 16 (M): N 126.031 126.031 127.259 -1.228 RESID 16 (M): HA 4.462 4.462 4.248 0.214 RESID 16 (M): CA 53.046 53.046 53.087 -0.041 RESID 16 (M): CB 41.114 41.114 33.388 7.726 RESID 16 (M): H 8.989 8.989 8.582 0.407 RESID 17 (G): CA 45.803 45.803 45.369 0.434 RESID 18 (P): HA 4.675 4.675 4.403 0.272 RESID 18 (P): C 175.943 175.943 175.525 0.418 RESID 18 (P): CA 63.647 63.647 63.419 0.228 RESID 18 (P): CB 29.276 29.276 30.150 -0.874 RESID 19 (V): N 126.159 126.159 121.985 4.174 RESID 19 (V): HA 4.011 4.011 4.390 -0.379 RESID 19 (V): C 175.812 175.812 174.938 0.874 RESID 19 (V): CA 62.355 62.355 60.240 2.115 RESID 19 (V): CB 33.468 33.468 35.736 -2.268 RESID 19 (V): H 7.851 7.851 7.894 -0.043 RESID 20 (S): N 123.950 123.950 114.299 9.651 RESID 20 (S): HA 4.453 4.453 4.674 -0.221 RESID 20 (S): CA 57.631 57.631 56.668 0.963 RESID 20 (S): CB 65.951 65.951 64.334 1.617 RESID 20 (S): H 8.800 8.800 8.100 0.700 RESID 21 (R): N 123.461 123.461 122.910 0.551 RESID 21 (R): HA 3.489 3.489 3.973 -0.484 RESID 21 (R): C 178.164 178.164 178.014 0.150 RESID 21 (R): CA 60.025 60.025 58.940 1.085 RESID 21 (R): CB 30.334 30.334 29.880 0.454 RESID 21 (R): H 9.307 9.307 8.955 0.352 RESID 22 (Q): N 116.591 116.591 118.175 -1.584 RESID 22 (Q): HA 4.008 4.008 4.023 -0.015 RESID 22 (Q): CA 59.095 59.095 59.322 -0.227 RESID 22 (Q): CB 29.249 29.249 28.036 1.213 RESID 22 (Q): H 8.394 8.394 8.091 0.303 RESID 23 (E): N 122.191 122.191 118.951 3.240 RESID 23 (E): HA 4.037 4.037 4.039 -0.002 RESID 23 (E): C 178.986 178.986 178.657 0.329 RESID 23 (E): CA 59.081 59.081 59.013 0.068 RESID 23 (E): CB 31.896 31.896 29.144 2.752 RESID 23 (E): H 8.106 8.106 8.493 -0.387 RESID 24 (A): N 121.964 121.964 121.537 0.427 RESID 24 (A): HA 3.762 3.762 3.908 -0.146 RESID 24 (A): C 178.653 178.653 179.779 -1.126 RESID 24 (A): CA 55.480 55.480 55.190 0.290 RESID 24 (A): CB 18.049 18.049 18.390 -0.341 RESID 24 (A): H 8.732 8.732 8.266 0.466 RESID 25 (Q): N 116.229 116.229 116.795 -0.566 RESID 25 (Q): HA 3.950 3.950 4.047 -0.097 RESID 25 (Q): C 177.442 177.442 178.387 -0.945 RESID 25 (Q): CA 59.651 59.651 58.578 1.073 RESID 25 (Q): CB 29.308 29.308 28.250 1.058 RESID 25 (Q): H 8.391 8.391 7.783 0.608 RESID 26 (T): N 115.105 115.105 112.448 2.657 RESID 26 (T): HA 3.920 3.920 4.200 -0.280 RESID 26 (T): C 176.835 176.835 176.182 0.653 RESID 26 (T): CA 66.335 66.335 64.024 2.311 RESID 26 (T): CB 68.876 68.876 68.302 0.574 RESID 26 (T): H 8.223 8.223 7.588 0.635 RESID 27 (R): N 119.096 119.096 117.362 1.734 RESID 27 (R): HA 4.047 4.047 4.460 -0.413 RESID 27 (R): C 177.245 177.245 176.557 0.688 RESID 27 (R): CA 58.528 58.528 57.115 1.413 RESID 27 (R): CB 30.184 30.184 31.343 -1.159 RESID 27 (R): H 8.093 8.093 7.547 0.546 RESID 28 (L): N 114.602 114.602 115.940 -1.338 RESID 28 (L): HA 4.325 4.325 4.538 -0.213 RESID 28 (L): C 177.197 177.197 175.985 1.212 RESID 28 (L): CA 55.143 55.143 54.476 0.667 RESID 28 (L): CB 44.902 44.902 43.974 0.928 RESID 28 (L): H 7.438 7.438 7.601 -0.163 RESID 29 (Q): N 121.312 121.312 120.926 0.386 RESID 29 (Q): HA 3.856 3.856 4.167 -0.311 RESID 29 (Q): C 178.048 178.048 176.762 1.286 RESID 29 (Q): CA 57.691 57.691 56.722 0.969 RESID 29 (Q): CB 27.293 27.293 28.503 -1.210 RESID 29 (Q): H 8.250 8.250 8.369 -0.119 RESID 30 (G): N 116.768 116.768 115.535 1.233 RESID 30 (G): C 174.914 174.914 174.010 0.904 RESID 30 (G): CA 45.491 45.491 45.414 0.077 RESID 30 (G): H 9.135 9.135 8.504 0.631 RESID 31 (Q): N 117.979 117.979 118.814 -0.835 RESID 31 (Q): HA 4.329 4.329 4.526 -0.197 RESID 31 (Q): C 177.174 177.174 176.308 0.866 RESID 31 (Q): CA 53.910 53.910 54.490 -0.580 RESID 31 (Q): CB 29.574 29.574 30.121 -0.547 RESID 31 (Q): H 7.695 7.695 7.573 0.122 RESID 32 (R): N 123.918 123.918 118.980 4.938 RESID 32 (R): HA 3.940 3.940 4.098 -0.158 RESID 32 (R): C 175.810 175.810 176.026 -0.216 RESID 32 (R): CA 56.770 56.770 56.671 0.099 RESID 32 (R): CB 30.074 30.074 30.896 -0.822 RESID 32 (R): H 8.955 8.955 8.528 0.427 RESID 33 (H): N 122.248 122.248 120.438 1.810 RESID 33 (H): HA 4.627 4.627 5.060 -0.433 RESID 33 (H): C 177.089 177.089 175.941 1.148 RESID 33 (H): CA 55.858 55.858 55.437 0.422 RESID 33 (H): CB 28.648 28.648 30.054 -1.406 RESID 33 (H): H 8.302 8.302 8.477 -0.175 RESID 34 (G): N 109.518 109.518 113.852 -4.334 RESID 34 (G): C 176.730 176.730 173.540 3.190 RESID 34 (G): CA 45.967 45.967 44.920 1.047 RESID 34 (G): H 9.496 9.496 9.142 0.354 RESID 35 (M): N 125.193 125.193 122.139 3.054 RESID 35 (M): HA 5.750 5.750 5.680 0.070 RESID 35 (M): C 174.388 174.388 174.920 -0.532 RESID 35 (M): CA 55.762 55.762 55.926 -0.164 RESID 35 (M): CB 32.706 32.706 34.528 -1.822 RESID 35 (M): H 8.359 8.359 7.350 1.009 RESID 36 (F): N 123.311 123.311 117.338 5.973 RESID 36 (F): HA 5.985 5.985 5.825 0.160 RESID 36 (F): C 172.140 172.140 172.969 -0.829 RESID 36 (F): CA 55.755 55.755 55.428 0.327 RESID 36 (F): CB 45.197 45.197 42.780 2.417 RESID 36 (F): H 8.261 8.261 7.701 0.560 RESID 37 (L): N 114.652 114.652 116.859 -2.207 RESID 37 (L): HA 4.489 4.489 5.194 -0.705 RESID 37 (L): C 174.033 174.033 174.993 -0.960 RESID 37 (L): CA 55.382 55.382 54.451 0.931 RESID 37 (L): CB 44.791 44.791 45.693 -0.902 RESID 37 (L): H 9.292 9.292 9.227 0.065 RESID 38 (V): N 121.009 121.009 122.692 -1.683 RESID 38 (V): HA 5.504 5.504 4.852 0.652 RESID 38 (V): C 173.581 173.581 175.346 -1.765 RESID 38 (V): CA 61.316 61.316 61.680 -0.364 RESID 38 (V): CB 33.302 33.302 33.173 0.129 RESID 38 (V): H 8.991 8.991 8.596 0.395 RESID 39 (R): N 124.863 124.863 127.059 -2.196 RESID 39 (R): HA 5.444 5.444 4.886 0.558 RESID 39 (R): C 175.772 175.772 175.144 0.628 RESID 39 (R): CA 52.558 52.558 53.361 -0.803 RESID 39 (R): CB 34.980 34.980 32.923 2.057 RESID 39 (R): H 9.569 9.569 8.547 1.022 RESID 40 (D): N 122.330 122.330 121.994 0.336 RESID 40 (D): HA 4.785 4.785 5.039 -0.254 RESID 40 (D): C 176.332 176.332 175.846 0.486 RESID 40 (D): CA 55.334 55.334 55.420 -0.086 RESID 40 (D): CB 40.650 40.650 41.200 -0.550 RESID 40 (D): H 8.413 8.413 8.306 0.107 RESID 41 (S): N 114.363 114.363 118.274 -3.911 RESID 41 (S): HA 4.506 4.506 4.609 -0.103 RESID 41 (S): CA 57.525 57.525 57.584 -0.059 RESID 41 (S): CB 63.706 63.706 64.404 -0.699 RESID 41 (S): H 7.791 7.791 8.382 -0.591 RESID 42 (S): N 126.932 126.932 121.763 5.169 RESID 42 (S): HA 4.410 4.410 4.601 -0.191 RESID 42 (S): CA 60.362 60.362 59.809 0.553 RESID 42 (S): CB 63.707 63.707 63.082 0.625 RESID 42 (S): H 10.519 10.519 8.798 1.721 RESID 43 (T): HA 4.097 4.097 4.199 -0.102 RESID 43 (T): CA 64.722 64.722 64.733 -0.010 RESID 43 (T): CB 69.439 69.439 69.562 -0.123 RESID 44 (C): HA 5.100 5.100 4.833 0.267 RESID 44 (C): CA 51.779 51.779 55.463 -3.684 RESID 44 (C): CB 41.314 41.314 31.251 10.063 RESID 45 (P): HA 4.278 4.278 4.369 -0.091 RESID 45 (P): C 178.127 178.127 176.292 1.835 RESID 45 (P): CA 64.151 64.151 64.072 0.079 RESID 45 (P): CB 31.596 31.596 29.851 1.745 RESID 46 (G): N 114.947 114.947 110.991 3.956 RESID 46 (G): C 174.701 174.701 173.299 1.402 RESID 46 (G): CA 45.225 45.225 45.250 -0.025 RESID 46 (G): H 8.812 8.812 8.431 0.381 RESID 47 (D): N 120.862 120.862 122.251 -1.389 RESID 47 (D): HA 5.235 5.235 4.735 0.500 RESID 47 (D): C 176.480 176.480 175.051 1.429 RESID 47 (D): CA 53.591 53.591 54.549 -0.958 RESID 47 (D): CB 41.707 41.707 41.748 -0.041 RESID 47 (D): H 7.997 7.997 7.578 0.419 RESID 48 (Y): N 118.473 118.473 117.475 0.998 RESID 48 (Y): HA 5.431 5.431 5.476 -0.045 RESID 48 (Y): C 173.783 173.783 175.602 -1.819 RESID 48 (Y): CA 56.891 56.891 56.242 0.648 RESID 48 (Y): CB 43.274 43.274 42.764 0.510 RESID 48 (Y): H 8.892 8.892 9.209 -0.317 RESID 49 (V): N 119.105 119.105 118.649 0.456 RESID 49 (V): HA 4.800 4.800 4.571 0.229 RESID 49 (V): C 174.397 174.397 174.749 -0.352 RESID 49 (V): CA 61.439 61.439 62.370 -0.931 RESID 49 (V): CB 35.388 35.388 34.710 0.678 RESID 49 (V): H 9.661 9.661 8.627 1.034 RESID 50 (L): N 129.599 129.599 131.104 -1.505 RESID 50 (L): HA 5.033 5.033 5.230 -0.197 RESID 50 (L): C 175.001 175.001 175.466 -0.465 RESID 50 (L): CA 53.352 53.352 53.736 -0.384 RESID 50 (L): CB 44.062 44.062 42.503 1.559 RESID 50 (L): H 9.405 9.405 9.328 0.077 RESID 51 (S): N 126.895 126.895 124.429 2.466 RESID 51 (S): HA 5.731 5.731 5.019 0.712 RESID 51 (S): C 173.094 173.094 173.604 -0.510 RESID 51 (S): CA 58.834 58.834 57.633 1.201 RESID 51 (S): CB 64.977 64.977 63.841 1.136 RESID 51 (S): H 9.094 9.094 9.355 -0.261 RESID 52 (V): N 121.777 121.777 126.068 -4.291 RESID 52 (V): HA 5.066 5.066 4.648 0.418 RESID 52 (V): C 174.573 174.573 174.285 0.288 RESID 52 (V): CA 59.535 59.535 60.638 -1.103 RESID 52 (V): CB 36.834 36.834 35.298 1.536 RESID 52 (V): H 8.816 8.816 8.926 -0.110 RESID 53 (S): N 120.489 120.489 121.717 -1.228 RESID 53 (S): HA 4.811 4.811 4.574 0.237 RESID 53 (S): C 174.065 174.065 172.834 1.231 RESID 53 (S): CA 57.496 57.496 57.868 -0.372 RESID 53 (S): CB 62.623 62.623 63.164 -0.541 RESID 53 (S): H 8.780 8.780 9.086 -0.306 RESID 54 (E): N 132.020 132.020 128.077 3.943 RESID 54 (E): HA 4.250 4.250 4.279 -0.029 RESID 54 (E): C 175.387 175.387 174.676 0.711 RESID 54 (E): CA 56.999 56.999 55.716 1.283 RESID 54 (E): CB 32.556 32.556 33.634 -1.078 RESID 54 (E): H 8.472 8.472 7.757 0.715 RESID 55 (N): N 126.517 126.517 119.071 7.446 RESID 55 (N): HA 4.220 4.220 3.982 0.238 RESID 55 (N): C 174.546 174.546 174.784 -0.238 RESID 55 (N): CA 54.770 54.770 53.863 0.907 RESID 55 (N): CB 37.314 37.314 37.364 -0.050 RESID 55 (N): H 8.853 8.853 7.210 1.643 RESID 56 (S): N 112.009 112.009 110.327 1.682 RESID 56 (S): HA 4.334 4.334 3.985 0.349 RESID 56 (S): C 173.354 173.354 172.406 0.948 RESID 56 (S): CA 59.966 59.966 59.682 0.284 RESID 56 (S): CB 62.242 62.242 62.712 -0.470 RESID 56 (S): H 10.418 10.418 8.032 2.386 RESID 57 (R): N 121.764 121.764 116.341 5.423 RESID 57 (R): HA 5.167 5.167 4.385 0.782 RESID 57 (R): C 174.983 174.983 174.242 0.741 RESID 57 (R): CA 54.550 54.550 55.611 -1.061 RESID 57 (R): CB 31.886 31.886 30.555 1.331 RESID 57 (R): H 8.097 8.097 7.457 0.640 RESID 58 (V): N 121.866 121.866 123.887 -2.021 RESID 58 (V): HA 4.768 4.768 4.190 0.578 RESID 58 (V): C 175.388 175.388 175.663 -0.275 RESID 58 (V): CA 61.818 61.818 62.489 -0.671 RESID 58 (V): CB 34.135 34.135 31.647 2.488 RESID 58 (V): H 8.081 8.081 8.211 -0.130 RESID 59 (S): N 124.445 124.445 124.369 0.076 RESID 59 (S): HA 4.462 4.462 4.185 0.277 RESID 59 (S): C 172.185 172.185 173.189 -1.004 RESID 59 (S): CA 56.629 56.629 58.309 -1.680 RESID 59 (S): CB 66.218 66.218 63.317 2.901 RESID 59 (S): H 9.082 9.082 8.375 0.707 RESID 60 (H): N 121.224 121.224 125.625 -4.401 RESID 60 (H): HA 4.885 4.885 4.715 0.170 RESID 60 (H): C 174.674 174.674 174.374 0.300 RESID 60 (H): CA 54.900 54.900 55.492 -0.592 RESID 60 (H): CB 32.331 32.331 30.003 2.328 RESID 60 (H): H 8.331 8.331 8.608 -0.277 RESID 61 (Y): N 124.780 124.780 125.536 -0.756 RESID 61 (Y): HA 4.655 4.655 4.724 -0.069 RESID 61 (Y): CA 57.409 57.409 56.819 0.590 RESID 61 (Y): CB 39.785 39.785 38.411 1.374 RESID 61 (Y): H 9.273 9.273 9.250 0.023 RESID 62 (I): HA 4.298 4.298 4.191 0.107 RESID 62 (I): C 174.817 174.817 175.547 -0.730 RESID 62 (I): CA 61.908 61.908 60.221 1.687 RESID 62 (I): CB 38.321 38.321 37.906 0.415 RESID 63 (I): N 128.552 128.552 128.967 -0.415 RESID 63 (I): HA 4.788 4.788 4.833 -0.045 RESID 63 (I): C 175.982 175.982 174.876 1.106 RESID 63 (I): CA 59.629 59.629 60.108 -0.479 RESID 63 (I): CB 39.747 39.747 39.625 0.122 RESID 63 (I): H 9.155 9.155 9.016 0.139 RESID 64 (N): N 123.240 123.240 126.975 -3.735 RESID 64 (N): HA 4.857 4.857 5.254 -0.397 RESID 64 (N): C 175.324 175.324 174.003 1.321 RESID 64 (N): CA 53.736 53.736 53.269 0.467 RESID 64 (N): CB 41.531 41.531 40.110 1.421 RESID 64 (N): H 9.379 9.379 8.873 0.506 RESID 65 (S): N 121.157 121.157 117.879 3.278 RESID 65 (S): HA 4.548 4.548 4.625 -0.077 RESID 65 (S): C 174.328 174.328 174.517 -0.189 RESID 65 (S): CA 58.306 58.306 58.503 -0.197 RESID 65 (S): CB 62.878 62.878 63.232 -0.354 RESID 65 (S): H 9.195 9.195 9.203 -0.008 RESID 66 (L): N 127.417 127.417 129.476 -2.059 RESID 66 (L): HA 4.605 4.605 4.507 0.098 RESID 66 (L): CA 52.888 52.888 52.880 0.008 RESID 66 (L): CB 41.799 41.799 41.597 0.202 RESID 66 (L): H 8.143 8.143 8.524 -0.381 RESID 68 (N): HA 4.386 4.386 4.645 -0.259 RESID 68 (N): C 174.487 174.487 175.036 -0.549 RESID 68 (N): CA 53.365 53.365 53.191 0.174 RESID 68 (N): CB 36.778 36.778 37.546 -0.768 RESID 69 (R): N 111.329 111.329 113.873 -2.544 RESID 69 (R): HA 3.876 3.876 3.774 0.102 RESID 69 (R): CA 57.393 57.393 57.343 0.050 RESID 69 (R): CB 26.665 26.665 26.847 -0.182 RESID 69 (R): H 8.191 8.191 8.042 0.149 RESID 70 (R): N 116.120 116.120 115.273 0.847 RESID 70 (R): HA 4.556 4.556 4.744 -0.188 RESID 70 (R): C 174.882 174.882 174.209 0.673 RESID 70 (R): CA 55.509 55.509 53.879 1.630 RESID 70 (R): CB 31.771 31.771 33.500 -1.729 RESID 70 (R): H 6.667 6.667 7.161 -0.494 RESID 71 (F): N 116.313 116.313 116.153 0.160 RESID 71 (F): HA 5.540 5.540 5.699 -0.159 RESID 71 (F): C 174.391 174.391 174.727 -0.336 RESID 71 (F): CA 57.528 57.528 56.350 1.178 RESID 71 (F): CB 44.115 44.115 43.522 0.593 RESID 71 (F): H 8.700 8.700 8.215 0.485 RESID 72 (K): N 122.770 122.770 123.998 -1.228 RESID 72 (K): HA 5.483 5.483 5.002 0.481 RESID 72 (K): C 173.923 173.923 174.906 -0.983 RESID 72 (K): CA 54.855 54.855 55.208 -0.353 RESID 72 (K): CB 37.710 37.710 36.047 1.663 RESID 72 (K): H 9.138 9.138 8.542 0.596 RESID 73 (I): N 124.576 124.576 129.452 -4.876 RESID 73 (I): HA 4.955 4.955 5.351 -0.396 RESID 73 (I): C 175.728 175.728 175.899 -0.171 RESID 73 (I): CA 58.935 58.935 59.513 -0.578 RESID 73 (I): CB 40.965 40.965 39.086 1.879 RESID 73 (I): H 8.826 8.826 9.058 -0.232 RESID 74 (G): N 118.718 118.718 119.062 -0.344 RESID 74 (G): C 174.436 174.436 174.825 -0.389 RESID 74 (G): CA 47.401 47.401 45.699 1.702 RESID 74 (G): H 9.317 9.317 8.745 0.572 RESID 75 (D): N 125.691 125.691 117.843 7.848 RESID 75 (D): HA 4.713 4.713 4.180 0.533 RESID 75 (D): C 175.841 175.841 175.562 0.279 RESID 75 (D): CA 53.815 53.815 56.646 -2.831 RESID 75 (D): CB 41.288 41.288 39.952 1.336 RESID 75 (D): H 8.665 8.665 8.880 -0.215 RESID 76 (Q): N 120.368 120.368 120.893 -0.525 RESID 76 (Q): C 173.630 173.630 174.955 -1.325 RESID 76 (Q): CA 54.254 54.254 56.169 -1.915 RESID 76 (Q): CB 31.248 31.248 29.365 1.883 RESID 76 (Q): H 8.289 8.289 7.897 0.392 RESID 77 (E): N 120.435 120.435 121.551 -1.116 RESID 77 (E): C 175.484 175.484 175.611 -0.127 RESID 77 (E): CA 54.203 54.203 55.568 -1.365 RESID 77 (E): CB 33.141 33.141 32.074 1.067 RESID 77 (E): H 7.732 7.732 8.235 -0.503 RESID 78 (F): N 117.911 117.911 121.005 -3.094 RESID 78 (F): HA 4.659 4.659 4.739 -0.080 RESID 78 (F): C 175.673 175.673 175.227 0.446 RESID 78 (F): CA 57.160 57.160 57.070 0.090 RESID 78 (F): CB 45.405 45.405 41.172 4.233 RESID 78 (F): H 9.235 9.235 8.625 0.610 RESID 79 (D): N 119.296 119.296 119.396 -0.100 RESID 79 (D): HA 4.462 4.462 4.603 -0.141 RESID 79 (D): C 174.482 174.482 176.248 -1.766 RESID 79 (D): CA 56.629 56.629 57.176 -0.547 RESID 79 (D): CB 41.697 41.697 41.134 0.563 RESID 79 (D): H 9.187 9.187 8.785 0.402 RESID 80 (H): N 107.631 107.631 112.034 -4.403 RESID 80 (H): HA 5.022 5.022 5.202 -0.180 RESID 80 (H): C 174.626 174.626 175.458 -0.832 RESID 80 (H): CA 54.223 54.223 54.920 -0.697 RESID 80 (H): CB 32.205 32.205 31.549 0.656 RESID 80 (H): H 7.200 7.200 7.344 -0.144 RESID 81 (L): N 120.710 120.710 121.077 -0.367 RESID 81 (L): HA 3.804 3.804 4.096 -0.292 RESID 81 (L): CA 58.709 58.709 59.474 -0.764 RESID 81 (L): CB 39.646 39.646 40.229 -0.583 RESID 81 (L): H 8.886 8.886 9.175 -0.289 RESID 82 (P): HA 4.020 4.020 4.313 -0.293 RESID 82 (P): C 175.619 175.619 176.889 -1.270 RESID 82 (P): CA 67.025 67.025 64.774 2.251 RESID 82 (P): CB 30.962 30.962 30.846 0.116 RESID 83 (A): N 124.281 124.281 120.079 4.202 RESID 83 (A): HA 4.019 4.019 4.013 0.006 RESID 83 (A): C 179.709 179.709 178.622 1.087 RESID 83 (A): CA 54.985 54.985 54.271 0.714 RESID 83 (A): CB 18.425 18.425 18.657 -0.233 RESID 83 (A): H 8.527 8.527 7.494 1.033 RESID 84 (L): N 122.960 122.960 117.269 5.691 RESID 84 (L): HA 1.917 1.917 3.104 -1.187 RESID 84 (L): C 177.652 177.652 178.257 -0.605 RESID 84 (L): CA 58.261 58.261 57.330 0.931 RESID 84 (L): CB 42.544 42.544 41.101 1.443 RESID 84 (L): H 6.982 6.982 7.246 -0.264 RESID 85 (L): N 117.940 117.940 118.555 -0.615 RESID 85 (L): HA 3.463 3.463 3.818 -0.355 RESID 85 (L): C 178.809 178.809 178.262 0.547 RESID 85 (L): CA 57.522 57.522 57.211 0.311 RESID 85 (L): CB 41.242 41.242 41.213 0.029 RESID 85 (L): H 7.773 7.773 7.530 0.243 RESID 86 (E): N 115.762 115.762 117.637 -1.875 RESID 86 (E): HA 3.540 3.540 3.996 -0.456 RESID 86 (E): C 180.228 180.228 178.312 1.916 RESID 86 (E): CA 58.943 58.943 58.336 0.607 RESID 86 (E): CB 29.561 29.561 29.510 0.051 RESID 86 (E): H 8.300 8.300 7.554 0.746 RESID 87 (F): N 121.135 121.135 120.488 0.647 RESID 87 (F): HA 4.122 4.122 4.182 -0.060 RESID 87 (F): C 179.497 179.497 176.906 2.591 RESID 87 (F): CA 62.090 62.090 60.238 1.852 RESID 87 (F): CB 40.103 40.103 39.401 0.702 RESID 87 (F): H 7.717 7.717 7.429 0.288 RESID 88 (Y): N 116.579 116.579 117.710 -1.131 RESID 88 (Y): HA 4.933 4.933 4.141 0.792 RESID 88 (Y): C 174.799 174.799 177.124 -2.325 RESID 88 (Y): CA 61.333 61.333 58.937 2.396 RESID 88 (Y): CB 36.539 36.539 36.835 -0.296 RESID 88 (Y): H 7.478 7.478 8.007 -0.529 RESID 89 (K): N 117.737 117.737 119.005 -1.268 RESID 89 (K): HA 4.466 4.466 3.985 0.481 RESID 89 (K): C 178.417 178.417 176.954 1.463 RESID 89 (K): CA 59.486 59.486 58.822 0.664 RESID 89 (K): CB 34.523 34.523 32.661 1.862 RESID 89 (K): H 7.505 7.505 7.429 0.076 RESID 90 (I): N 110.972 110.972 110.497 0.475 RESID 90 (I): HA 4.181 4.181 4.265 -0.084 RESID 90 (I): C 174.571 174.571 175.100 -0.529 RESID 90 (I): CA 60.516 60.516 60.041 0.475 RESID 90 (I): CB 39.979 39.979 37.441 2.538 RESID 90 (I): H 6.710 6.710 7.327 -0.617 RESID 91 (H): N 119.479 119.479 120.277 -0.798 RESID 91 (H): HA 4.357 4.357 4.482 -0.125 RESID 91 (H): C 172.751 172.751 174.438 -1.687 RESID 91 (H): CA 55.066 55.066 55.498 -0.432 RESID 91 (H): CB 29.756 29.756 32.837 -3.080 RESID 91 (H): H 7.460 7.460 7.049 0.411 RESID 92 (Y): N 117.642 117.642 115.158 2.484 RESID 92 (Y): HA 4.131 4.131 4.393 -0.262 RESID 92 (Y): C 177.348 177.348 176.673 0.675 RESID 92 (Y): CA 58.627 58.627 58.289 0.338 RESID 92 (Y): CB 39.481 39.481 35.698 3.783 RESID 92 (Y): H 8.067 8.067 7.444 0.623 RESID 93 (L): N 123.560 123.560 121.406 2.154 RESID 93 (L): HA 4.104 4.104 4.333 -0.229 RESID 93 (L): C 175.610 175.610 177.188 -1.578 RESID 93 (L): CA 56.381 56.381 56.830 -0.449 RESID 93 (L): CB 38.896 38.896 42.284 -3.388 RESID 93 (L): H 7.907 7.907 8.127 -0.220 RESID 94 (D): N 118.194 118.194 115.011 3.183 RESID 94 (D): HA 4.940 4.940 4.839 0.101 RESID 94 (D): C 176.123 176.123 175.702 0.421 RESID 94 (D): CA 56.235 56.235 53.866 2.369 RESID 94 (D): CB 42.078 42.078 40.106 1.972 RESID 94 (D): H 8.640 8.640 8.067 0.573 RESID 95 (T): N 105.073 105.073 114.182 -9.109 RESID 95 (T): HA 4.318 4.318 3.838 0.480 RESID 95 (T): C 174.685 174.685 173.417 1.268 RESID 95 (T): CA 60.756 60.756 64.806 -4.050 RESID 95 (T): CB 71.058 71.058 68.606 2.451 RESID 95 (T): H 8.576 8.576 8.576 -0.000 RESID 96 (T): N 116.817 116.817 116.593 0.224 RESID 96 (T): HA 5.129 5.129 4.881 0.248 RESID 96 (T): C 172.464 172.464 173.147 -0.683 RESID 96 (T): CA 60.762 60.762 61.483 -0.721 RESID 96 (T): CB 71.425 71.425 71.989 -0.564 RESID 96 (T): H 8.205 8.205 7.902 0.303 RESID 97 (T): N 114.324 114.324 115.181 -0.857 RESID 97 (T): HA 5.128 5.128 4.430 0.698 RESID 97 (T): C 175.480 175.480 174.775 0.705 RESID 97 (T): CA 60.233 60.233 60.052 0.181 RESID 97 (T): CB 70.415 70.415 69.898 0.517 RESID 97 (T): H 7.128 7.128 8.383 -1.255 RESID 98 (L): N 116.674 116.674 122.396 -5.722 RESID 98 (L): HA 4.075 4.075 3.990 0.085 RESID 98 (L): C 177.892 177.892 176.603 1.289 RESID 98 (L): CA 59.597 59.597 55.494 4.103 RESID 98 (L): CB 41.172 41.172 40.385 0.787 RESID 98 (L): H 8.743 8.743 7.851 0.892 RESID 99 (I): N 122.988 122.988 122.837 0.151 RESID 99 (I): HA 4.415 4.415 4.195 0.220 RESID 99 (I): C 175.055 175.055 175.976 -0.921 RESID 99 (I): CA 62.183 62.183 61.723 0.460 RESID 99 (I): CB 40.252 40.252 38.858 1.393 RESID 99 (I): H 8.998 8.998 8.119 0.879 RESID 100 (E): N 114.067 114.067 117.036 -2.969 RESID 100 (E): CA 52.910 52.910 53.348 -0.438 RESID 100 (E): CB 31.155 31.155 32.620 -1.465 RESID 100 (E): H 7.332 7.332 7.857 -0.525 RESID 101 (P): HA 4.952 4.952 3.548 1.404 RESID 101 (P): C 175.976 175.976 175.497 0.479 RESID 101 (P): CA 53.312 53.312 62.238 -8.926 RESID 101 (P): CB 31.598 31.598 31.846 -0.248 RESID 102 (A): N 125.968 125.968 122.964 3.004 RESID 102 (A): HA 4.516 4.516 4.323 0.193 RESID 102 (A): CA 49.852 49.852 50.234 -0.382 RESID 102 (A): CB 17.766 17.766 18.380 -0.614 RESID 102 (A): H 8.232 8.232 8.101 0.131 RESID 103 (P): HA 4.283 4.283 4.286 -0.003 RESID 103 (P): CA 62.435 62.435 63.226 -0.791 RESID 103 (P): CB 32.145 32.145 31.762 0.383 RESID 104 (R): HA 4.004 4.004 3.859 0.145 RESID 104 (R): CA 56.660 56.660 58.462 -1.802 RESID 106 (P): C 174.587 174.587 176.104 -1.517 RESID 106 (P): CA 57.867 57.867 63.094 -5.227 RESID 106 (P): CB 31.942 31.942 30.093 1.849 RESID 107 (S): N 121.280 121.280 116.725 4.555 RESID 107 (S): CA 61.772 61.772 59.287 2.485 RESID 107 (S): CB 63.234 63.234 62.894 0.340 RESID 107 (S): H 8.132 8.132 8.306 -0.174 RESID 109 (P): C 177.129 177.129 176.860 0.269 RESID 109 (P): CA 62.638 62.638 63.008 -0.370 RESID 109 (P): CB 30.970 30.970 32.347 -1.377 RESID 110 (M): N 120.772 120.772 121.450 -0.678 RESID 110 (M): C 176.892 176.892 176.920 -0.028 RESID 110 (M): CA 55.310 55.310 55.732 -0.422 RESID 110 (M): CB 32.202 32.202 33.038 -0.835 RESID 110 (M): H 8.430 8.430 8.532 -0.102 RESID 111 (G): N 110.158 110.158 106.585 3.573 RESID 111 (G): C 177.430 177.430 173.979 3.451 RESID 111 (G): CA 44.951 44.951 44.586 0.366 RESID 111 (G): H 8.384 8.384 7.997 0.387 RESID 112 (S): N 116.762 116.762 113.971 2.791 RESID 112 (S): CA 55.948 55.948 59.253 -3.305 RESID 112 (S): CB 62.745 62.745 62.726 0.019 RESID 112 (S): H 8.161 8.161 8.403 -0.242 RESID 113 (V): C 176.083 176.083 176.616 -0.533 RESID 114 (S): N 119.151 119.151 116.131 3.020 RESID 114 (S): C 173.638 173.638 173.043 0.595 RESID 114 (S): CA 58.005 58.005 59.546 -1.541 RESID 114 (S): CB 63.169 63.169 62.435 0.734 RESID 114 (S): H 8.319 8.319 8.396 -0.077 RESID 115 (A): N 126.914 126.914 123.034 3.880 RESID 115 (A): CA 51.561 51.561 50.634 0.927 RESID 115 (A): CB 17.714 17.714 20.367 -2.653 RESID 115 (A): H 8.197 8.197 7.978 0.219 RESID 119 (P): C 177.065 177.065 177.297 -0.232 RESID 120 (T): N 113.976 113.976 116.415 -2.439 RESID 120 (T): C 174.461 174.461 173.809 0.652 RESID 120 (T): CA 61.215 61.215 62.092 -0.877 RESID 120 (T): CB 69.508 69.508 68.902 0.606 RESID 120 (T): H 8.138 8.138 7.944 0.194 RESID 121 (A): N 125.859 125.859 129.719 -3.860 RESID 121 (A): CA 52.281 52.281 51.684 0.597 RESID 121 (A): CB 18.623 18.623 19.413 -0.790 RESID 121 (A): H 8.272 8.272 8.595 -0.323 RESID 122 (E): C 176.316 176.316 175.637 0.679 RESID 123 (D): N 120.448 120.448 120.717 -0.269 RESID 123 (D): C 175.906 175.906 175.134 0.772 RESID 123 (D): CA 54.167 54.167 53.507 0.660 RESID 123 (D): CB 40.695 40.695 40.614 0.081 RESID 123 (D): H 8.181 8.181 8.367 -0.186 RESID 124 (N): N 118.207 118.207 119.144 -0.937 RESID 124 (N): C 174.851 174.851 174.797 0.054 RESID 124 (N): CA 52.771 52.771 53.779 -1.008 RESID 124 (N): CB 38.304 38.304 39.337 -1.033 RESID 124 (N): H 8.307 8.307 7.797 0.510 RESID 125 (L): N 121.311 121.311 121.045 0.266 RESID 125 (L): C 175.750 175.750 175.663 0.087 RESID 125 (L): CA 54.428 54.428 55.397 -0.968 RESID 125 (L): CB 41.350 41.350 40.516 0.834 RESID 125 (L): H 7.747 7.747 8.426 -0.679 RESID 126 (E): N 122.485 122.485 120.275 2.210 RESID 126 (E): C 174.008 174.008 174.131 -0.123 RESID 126 (E): CA 54.855 54.855 56.155 -1.300 RESID 126 (E): CB 30.472 30.472 30.679 -0.207 RESID 126 (E): H 8.453 8.453 7.907 0.546 RESID 127 (Y): N 122.713 122.713 120.891 1.822 RESID 127 (Y): C 176.859 176.859 174.437 2.422 RESID 127 (Y): CA 56.528 56.528 57.151 -0.623 RESID 127 (Y): CB 40.982 40.982 39.645 1.337 RESID 127 (Y): H 8.469 8.469 8.258 0.211 RESID 128 (V): N 112.432 112.432 125.087 -12.655 RESID 128 (V): C 173.150 173.150 174.341 -1.191 RESID 128 (V): CA 57.940 57.940 60.583 -2.643 RESID 128 (V): CB 34.935 34.935 34.251 0.684 RESID 128 (V): H 9.078 9.078 9.116 -0.038 RESID 129 (R): N 120.373 120.373 126.158 -5.785 RESID 129 (R): C 176.539 176.539 175.677 0.862 RESID 129 (R): CA 52.534 52.534 53.912 -1.378 RESID 129 (R): CB 32.942 32.942 33.062 -0.120 RESID 129 (R): H 9.010 9.010 8.114 0.896 RESID 130 (T): N 116.637 116.637 113.529 3.108 RESID 130 (T): CA 60.618 60.618 61.048 -0.430 RESID 130 (T): CB 69.170 69.170 70.398 -1.228 RESID 130 (T): H 9.045 9.045 8.458 0.587 RESID 131 (L): N 122.910 122.910 124.176 -1.266 RESID 131 (L): C 175.269 175.269 176.829 -1.560 RESID 131 (L): CA 55.122 55.122 55.361 -0.239 RESID 131 (L): CB 43.108 43.108 42.698 0.410 RESID 131 (L): H 9.224 9.224 8.243 0.981 RESID 132 (Y): N 112.885 112.885 118.459 -5.574 RESID 132 (Y): C 173.818 173.818 175.775 -1.957 RESID 132 (Y): CA 54.230 54.230 59.892 -5.662 RESID 132 (Y): CB 42.672 42.672 40.139 2.533 RESID 132 (Y): H 7.284 7.284 7.571 -0.287 RESID 133 (D): N 118.003 118.003 118.350 -0.347 RESID 133 (D): C 175.779 175.779 174.459 1.320 RESID 133 (D): CA 54.351 54.351 55.559 -1.208 RESID 133 (D): CB 41.241 41.241 40.640 0.601 RESID 133 (D): H 8.399 8.399 8.329 0.070 RESID 134 (F): N 121.081 121.081 124.168 -3.087 RESID 134 (F): CA 52.552 52.552 55.781 -3.229 RESID 134 (F): CB 41.217 41.217 42.321 -1.104 RESID 134 (F): H 8.797 8.797 8.120 0.677 RESID 136 (G): C 171.616 171.616 174.277 -2.661 RESID 137 (N): N 119.394 119.394 117.255 2.139 RESID 137 (N): C 174.500 174.500 173.872 0.628 RESID 137 (N): CA 44.670 44.670 54.228 -9.558 RESID 137 (N): H 9.477 9.477 8.163 1.314 RESID 138 (D): N 120.608 120.608 118.545 2.063 RESID 138 (D): C 176.987 176.987 174.443 2.544 RESID 138 (D): CA 52.992 52.992 52.681 0.311 RESID 138 (D): H 8.216 8.216 7.700 0.516 RESID 139 (A): N 124.371 124.371 120.832 3.539 RESID 139 (A): C 178.472 178.472 176.948 1.524 RESID 139 (A): CA 54.513 54.513 52.420 2.093 RESID 139 (A): CB 18.045 18.045 20.073 -2.028 RESID 139 (A): H 8.565 8.565 8.480 0.085 RESID 140 (E): N 115.022 115.022 119.090 -4.068 RESID 140 (E): C 177.027 177.027 175.167 1.860 RESID 140 (E): CA 56.181 56.181 57.103 -0.923 RESID 140 (E): CB 28.619 28.619 31.353 -2.734 RESID 140 (E): H 8.616 8.616 8.126 0.490 RESID 141 (D): N 121.913 121.913 119.584 2.329 RESID 141 (D): C 175.923 175.923 174.910 1.013 RESID 141 (D): CA 54.736 54.736 54.282 0.454 RESID 141 (D): CB 41.305 41.305 41.849 -0.544 RESID 141 (D): H 7.636 7.636 8.256 -0.620 RESID 142 (L): N 127.651 127.651 124.563 3.088 RESID 142 (L): CA 50.955 50.955 52.112 -1.157 RESID 142 (L): CB 42.343 42.343 44.178 -1.835 RESID 142 (L): H 9.479 9.479 8.438 1.041 RESID 143 (P): C 177.924 177.924 175.699 2.225 RESID 144 (F): N 114.483 114.483 120.544 -6.061 RESID 144 (F): C 175.055 175.055 174.746 0.309 RESID 144 (F): CA 55.543 55.543 54.890 0.653 RESID 144 (F): CB 40.581 40.581 40.863 -0.282 RESID 144 (F): H 8.637 8.637 7.481 1.156 RESID 145 (K): N 121.342 121.342 119.761 1.581 RESID 145 (K): C 176.925 176.925 178.245 -1.320 RESID 145 (K): CA 53.043 53.043 54.279 -1.236 RESID 145 (K): CB 33.804 33.804 35.135 -1.331 RESID 145 (K): H 9.418 9.418 8.690 0.728 RESID 146 (K): N 123.378 123.378 119.623 3.755 RESID 146 (K): CA 57.883 57.883 57.076 0.807 RESID 146 (K): CB 32.008 32.008 32.303 -0.295 RESID 146 (K): H 9.002 9.002 8.830 0.172 RESID 147 (G): C 174.315 174.315 173.255 1.060 RESID 148 (E): N 121.392 121.392 120.436 0.956 RESID 148 (E): C 174.998 174.998 175.206 -0.208 RESID 148 (E): CA 56.867 56.867 54.695 2.172 RESID 148 (E): CB 31.649 31.649 32.121 -0.472 RESID 148 (E): H 7.937 7.937 7.697 0.240 RESID 149 (I): N 120.124 120.124 122.742 -2.618 RESID 149 (I): C 176.647 176.647 174.997 1.650 RESID 149 (I): CA 58.621 58.621 60.145 -1.524 RESID 149 (I): CB 36.952 36.952 37.642 -0.690 RESID 149 (I): H 8.346 8.346 8.686 -0.340 RESID 150 (L): N 126.950 126.950 125.698 1.252 RESID 150 (L): CA 51.967 51.967 52.879 -0.912 RESID 150 (L): CB 44.182 44.182 45.483 -1.301 RESID 150 (L): H 8.988 8.988 9.076 -0.088 RESID 151 (V): C 175.670 175.670 175.697 -0.027 RESID 152 (I): N 124.997 124.997 128.609 -3.612 RESID 152 (I): CA 58.331 58.331 60.100 -1.769 RESID 152 (I): CB 34.093 34.093 34.987 -0.894 RESID 152 (I): H 8.673 8.673 8.280 0.393 RESID 153 (I): N 124.710 124.710 127.309 -2.599 RESID 153 (I): C 176.264 176.264 175.482 0.782 RESID 154 (E): N 117.398 117.398 117.970 -0.572 RESID 154 (E): C 173.959 173.959 174.044 -0.085 RESID 154 (E): CA 55.289 55.289 54.788 0.501 RESID 154 (E): CB 32.842 32.842 33.249 -0.407 RESID 154 (E): H 7.818 7.818 8.522 -0.704 RESID 155 (K): N 121.130 121.130 123.977 -2.847 RESID 155 (K): CA 53.022 53.022 52.691 0.331 RESID 155 (K): CB 32.663 32.663 33.480 -0.817 RESID 155 (K): H 8.654 8.654 9.339 -0.685 RESID 157 (E): C 175.190 175.190 175.793 -0.603 RESID 157 (E): CA 53.785 53.785 54.687 -0.902 RESID 157 (E): CB 32.685 32.685 32.840 -0.155 RESID 158 (E): N 117.425 117.425 116.994 0.431 RESID 158 (E): C 178.600 178.600 176.325 2.275 RESID 158 (E): CA 59.044 59.044 57.419 1.625 RESID 158 (E): CB 29.706 29.706 30.086 -0.380 RESID 158 (E): H 8.678 8.678 8.829 -0.151 RESID 159 (Q): N 110.925 110.925 117.829 -6.904 RESID 159 (Q): C 175.539 175.539 175.235 0.304 RESID 159 (Q): CA 54.942 54.942 56.713 -1.771 RESID 159 (Q): CB 28.572 28.572 30.038 -1.466 RESID 159 (Q): H 8.483 8.483 8.298 0.185 RESID 160 (W): N 120.171 120.171 119.302 0.869 RESID 160 (W): C 173.444 173.444 174.600 -1.156 RESID 160 (W): CA 56.175 56.175 56.483 -0.308 RESID 160 (W): CB 31.796 31.796 32.696 -0.899 RESID 160 (W): H 6.826 6.826 7.789 -0.963 RESID 161 (W): N 120.687 120.687 120.693 -0.006 RESID 161 (W): C 174.736 174.736 175.794 -1.058 RESID 161 (W): CA 51.889 51.889 55.063 -3.174 RESID 161 (W): CB 32.772 32.772 32.150 0.622 RESID 161 (W): H 8.462 8.462 9.485 -1.023 RESID 162 (S): N 115.691 115.691 119.849 -4.158 RESID 162 (S): C 174.320 174.320 173.322 0.998 RESID 162 (S): CA 57.011 57.011 58.346 -1.335 RESID 162 (S): CB 63.948 63.948 63.075 0.873 RESID 162 (S): H 8.830 8.830 9.162 -0.332 RESID 163 (A): N 130.630 130.630 128.187 2.443 RESID 163 (A): CA 50.029 50.029 50.023 0.006 RESID 163 (A): CB 25.500 25.500 22.184 3.316 RESID 163 (A): H 9.585 9.585 9.211 0.374 RESID 164 (R): N 117.526 117.526 120.791 -3.265 RESID 164 (R): C 176.719 176.719 176.673 0.046 RESID 164 (R): CA 52.975 52.975 54.297 -1.322 RESID 164 (R): CB 34.260 34.260 30.710 3.550 RESID 164 (R): H 9.097 9.097 9.081 0.016 RESID 165 (N): N 123.935 123.935 122.854 1.081 RESID 165 (N): C 178.484 178.484 176.299 2.185 RESID 165 (N): CA 50.332 50.332 54.297 -3.965 RESID 165 (N): CB 39.487 39.487 39.560 -0.073 RESID 165 (N): H 8.756 8.756 8.847 -0.091 RESID 166 (K): N 118.464 118.464 119.242 -0.778 RESID 166 (K): C 176.967 176.967 177.792 -0.825 RESID 166 (K): CA 58.430 58.430 58.583 -0.153 RESID 166 (K): CB 30.918 30.918 32.263 -1.345 RESID 166 (K): H 8.915 8.915 9.168 -0.253 RESID 167 (D): N 118.138 118.138 116.859 1.279 RESID 167 (D): C 176.464 176.464 177.212 -0.748 RESID 167 (D): CA 54.212 54.212 55.573 -1.361 RESID 167 (D): CB 41.178 41.178 41.215 -0.037 RESID 167 (D): H 7.508 7.508 8.337 -0.829 RESID 168 (G): N 107.901 107.901 106.448 1.453 RESID 168 (G): C 173.613 173.613 173.348 0.265 RESID 168 (G): CA 44.783 44.783 44.894 -0.111 RESID 168 (G): H 8.173 8.173 8.061 0.112 RESID 169 (R): N 124.324 124.324 120.449 3.875 RESID 169 (R): CA 56.106 56.106 55.921 0.185 RESID 169 (R): CB 29.648 29.648 31.287 -1.639 RESID 169 (R): H 7.998 7.998 7.934 0.064 RESID 170 (V): C 177.590 177.590 175.171 2.419 RESID 171 (G): N 112.582 112.582 113.714 -1.132 RESID 171 (G): C 170.991 170.991 172.785 -1.794 RESID 171 (G): CA 45.361 45.361 44.852 0.509 RESID 171 (G): H 9.013 9.013 8.769 0.244 RESID 172 (M): N 117.368 117.368 121.785 -4.417 RESID 172 (M): C 177.921 177.921 176.362 1.559 RESID 172 (M): CA 53.536 53.536 54.752 -1.216 RESID 172 (M): CB 30.838 30.838 33.131 -2.293 RESID 172 (M): H 8.885 8.885 9.226 -0.341 RESID 173 (I): N 113.130 113.130 118.326 -5.196 RESID 173 (I): CA 56.284 56.284 58.031 -1.747 RESID 173 (I): CB 40.870 40.870 40.960 -0.090 RESID 173 (I): H 9.704 9.704 9.369 0.335 RESID 174 (P): C 176.714 176.714 177.602 -0.888 RESID 174 (P): CA 66.290 66.290 61.166 5.123 RESID 174 (P): CB 28.993 28.993 30.539 -1.546 RESID 175 (V): N 128.066 128.066 124.107 3.959 RESID 175 (V): CA 59.356 59.356 67.319 -7.963 RESID 175 (V): H 7.327 7.327 8.099 -0.772 RESID 176 (P): C 176.351 176.351 177.098 -0.747 RESID 177 (Y): N 115.756 115.756 116.009 -0.253 RESID 177 (Y): C 175.011 175.011 175.651 -0.640 RESID 177 (Y): CA 56.756 56.756 57.684 -0.928 RESID 177 (Y): CB 37.507 37.507 38.757 -1.250 RESID 177 (Y): H 7.784 7.784 7.563 0.221 RESID 178 (V): N 111.428 111.428 114.010 -2.582 RESID 178 (V): C 173.417 173.417 175.829 -2.412 RESID 178 (V): CA 58.307 58.307 59.578 -1.271 RESID 178 (V): CB 34.602 34.602 33.963 0.639 RESID 178 (V): H 7.801 7.801 7.426 0.375 RESID 179 (E): N 118.581 118.581 120.242 -1.661 RESID 179 (E): C 175.225 175.225 174.860 0.365 RESID 179 (E): CA 53.114 53.114 56.217 -3.103 RESID 179 (E): CB 32.712 32.712 30.379 2.333 RESID 179 (E): H 8.819 8.819 8.460 0.359 RESID 180 (K): N 124.167 124.167 119.700 4.467 RESID 180 (K): C 176.303 176.303 176.583 -0.280 RESID 180 (K): CA 57.318 57.318 55.836 1.482 RESID 180 (K): CB 31.675 31.675 32.166 -0.491 RESID 180 (K): H 8.775 8.775 7.813 0.962 RESID 181 (L): N 125.157 125.157 124.078 1.079 RESID 181 (L): C 176.462 176.462 177.933 -1.471 RESID 181 (L): CA 54.470 54.470 56.925 -2.455 RESID 181 (L): CB 41.625 41.625 42.464 -0.839 RESID 181 (L): H 8.084 8.084 8.747 -0.663 RESID 182 (V): N 123.167 123.167 115.293 7.874 RESID 182 (V): C 175.983 175.983 176.007 -0.024 RESID 182 (V): CA 61.613 61.613 62.825 -1.212 RESID 182 (V): CB 32.085 32.085 31.326 0.759 RESID 182 (V): H 8.345 8.345 8.068 0.277 RESID 183 (R): N 125.775 125.775 122.149 3.626 RESID 183 (R): CA 57.801 57.801 56.314 1.487 RESID 183 (R): CB 30.091 30.091 29.792 0.299 RESID 183 (R): H 8.530 8.530 8.074 0.456 RESID 184 (S): C 173.239 173.239 174.214 -0.975 RESID 185 (S): N 116.511 116.511 116.882 -0.371 RESID 185 (S): CA 58.428 58.428 55.252 3.176 RESID 185 (S): CB 69.737 69.737 64.259 5.478 RESID 185 (S): H 7.944 7.944 8.487 -0.543 RESID 190 (H): C 176.953 176.953 176.554 0.399 RESID 190 (H): CA 54.229 54.229 56.977 -2.748 RESID 190 (H): CB 35.112 35.112 29.926 5.186 RESID 191 (G): N 109.491 109.491 115.264 -5.773 RESID 191 (G): C 172.295 172.295 173.774 -1.479 RESID 191 (G): CA 45.227 45.227 44.644 0.583 RESID 191 (G): H 8.719 8.719 8.470 0.249 RESID 192 (N): N 118.700 118.700 124.626 -5.926 RESID 192 (N): HA 4.312 4.312 4.598 -0.286 RESID 192 (N): C 176.369 176.369 174.518 1.851 RESID 192 (N): CA 57.787 57.787 53.375 4.412 RESID 192 (N): H 7.508 7.508 8.489 -0.981 RESID 193 (R): N 120.743 120.743 124.676 -3.933 RESID 193 (R): H 9.032 9.032 8.166 0.866 RESID 197 (S): HA 4.388 4.388 4.464 -0.076 RESID 197 (S): C 174.133 174.133 173.891 0.242 RESID 197 (S): CA 58.128 58.128 58.728 -0.600 RESID 197 (S): CB 62.966 62.966 63.497 -0.531 RESID 198 (Y): N 121.435 121.435 122.045 -0.610 RESID 198 (Y): HA 4.543 4.543 4.697 -0.154 RESID 198 (Y): C 176.230 176.230 174.885 1.345 RESID 198 (Y): CA 57.536 57.536 57.444 0.092 RESID 198 (Y): CB 38.279 38.279 39.072 -0.793 RESID 198 (Y): H 8.071 8.071 7.621 0.450 RESID 199 (G): N 110.039 110.039 114.712 -4.673 RESID 199 (G): C 173.475 173.475 172.087 1.388 RESID 199 (G): CA 44.805 44.805 43.951 0.854 RESID 199 (G): H 8.162 8.162 8.160 0.002 RESID 200 (I): N 121.530 121.530 117.244 4.286 RESID 200 (I): CA 58.102 58.102 57.589 0.513 RESID 200 (I): CB 37.760 37.760 38.798 -1.038 RESID 200 (I): H 7.851 7.851 8.040 -0.189 RESID 201 (P): C 176.485 176.485 175.739 0.746 RESID 201 (P): CA 53.893 53.893 62.756 -8.863 RESID 201 (P): CB 29.042 29.042 30.934 -1.892 RESID 202 (E): N 122.468 122.468 120.389 2.079 RESID 202 (E): CA 62.490 62.490 56.425 6.065 RESID 202 (E): CB 31.170 31.170 28.789 2.381 RESID 202 (E): H 8.328 8.328 8.076 0.252 RESID 203 (P): CA 62.803 62.803 62.848 -0.045 RESID 203 (P): CB 31.220 31.220 32.390 -1.170 RESID 204 (A): N 123.251 123.251 123.113 0.138 RESID 204 (A): HA 4.180 4.180 4.424 -0.244 RESID 204 (A): CA 52.124 52.124 51.424 0.700 RESID 204 (A): CB 18.892 18.892 19.820 -0.928 RESID 204 (A): H 8.308 8.308 8.057 0.251 RESID 205 (H): N 117.874 117.874 120.940 -3.066 RESID 205 (H): C 173.282 173.282 174.904 -1.622 RESID 205 (H): H 8.045 8.045 8.906 -0.861 RESID 206 (A): N 125.519 125.519 121.907 3.612 RESID 206 (A): HA 4.204 4.204 4.295 -0.091 RESID 206 (A): CA 40.196 40.196 51.358 -11.162 RESID 206 (A): CB 19.407 19.407 20.272 -0.865 RESID 206 (A): H 8.061 8.061 7.857 0.204 RESID 207 (Y): N 120.381 120.381 120.936 -0.555 RESID 207 (Y): HA 4.570 4.570 4.413 0.157 RESID 207 (Y): CA 52.572 52.572 57.868 -5.296 RESID 207 (Y): CB 41.333 41.333 37.443 3.890 RESID 207 (Y): H 8.199 8.199 8.514 -0.315 RESID 208 (A): HA 4.281 4.281 4.088 0.193 RESID 208 (A): C 177.736 177.736 175.914 1.822 RESID 208 (A): CA 52.084 52.084 52.217 -0.133 RESID 208 (A): CB 18.999 18.999 18.384 0.615 RESID 209 (Q): N 119.295 119.295 120.326 -1.031 RESID 209 (Q): CA 61.474 61.474 53.590 7.884 RESID 209 (Q): CB 32.039 32.039 29.129 2.910 RESID 209 (Q): H 8.125 8.125 8.245 -0.120 RESID 210 (P): HA 4.395 4.395 4.487 -0.092 RESID 210 (P): CA 62.584 62.584 63.002 -0.417 RESID 211 (Q): HA 4.377 4.377 4.296 0.081 RESID 211 (Q): CA 55.859 55.859 55.899 -0.040 RESID 211 (Q): CB 29.577 29.577 29.259 0.317 RESID 212 (T): C 176.551 176.551 173.685 2.866 RESID 212 (T): CB 69.890 69.890 67.680 2.210 RESID 213 (T): N 108.487 108.487 115.934 -7.447 RESID 213 (T): CA 61.236 61.236 62.764 -1.528 RESID 213 (T): CB 69.091 69.091 68.913 0.178 RESID 213 (T): H 8.243 8.243 8.211 0.032 RESID 214 (T): N 119.445 119.445 118.943 0.502 RESID 214 (T): CA 59.425 59.425 62.616 -3.191 RESID 214 (T): CB 69.251 69.251 68.374 0.877 RESID 214 (T): H 8.188 8.188 8.695 -0.507 RESID 215 (P): HA 4.361 4.361 4.723 -0.362 RESID 215 (P): C 175.422 175.422 175.753 -0.331 RESID 215 (P): CA 63.320 63.320 62.701 0.619 RESID 215 (P): CB 31.918 31.918 32.291 -0.373 RESID 216 (L): N 121.602 121.602 121.096 0.506 RESID 216 (L): CA 52.203 52.203 53.287 -1.084 RESID 216 (L): CB 42.451 42.451 42.239 0.212 RESID 216 (L): H 7.891 7.891 8.204 -0.313 RESID 217 (P): HA 4.398 4.398 4.395 0.003 RESID 217 (P): C 176.577 176.577 175.932 0.645 RESID 217 (P): CA 62.984 62.984 63.651 -0.667 RESID 217 (P): CB 32.056 32.056 32.092 -0.036 RESID 218 (A): N 124.087 124.087 120.186 3.901 RESID 218 (A): HA 4.309 4.309 4.472 -0.163 RESID 218 (A): C 177.844 177.844 175.902 1.942 RESID 218 (A): CA 52.379 52.379 51.218 1.161 RESID 218 (A): CB 19.133 19.133 20.818 -1.685 RESID 218 (A): H 8.261 8.261 7.589 0.672 RESID 219 (V): N 118.942 118.942 121.174 -2.232 RESID 219 (V): HA 4.142 4.142 4.101 0.041 RESID 219 (V): CA 62.102 62.102 62.395 -0.292 RESID 219 (V): CB 32.923 32.923 31.555 1.368 RESID 219 (V): H 8.049 8.049 8.858 -0.809 RESID 220 (S): N 119.207 119.207 122.230 -3.023 RESID 220 (S): HA 4.436 4.436 4.105 0.331 RESID 220 (S): CA 57.813 57.813 58.986 -1.173 RESID 220 (S): CB 63.375 63.375 62.244 1.131 RESID 220 (S): H 8.275 8.275 9.111 -0.836 RESID 221 (G): N 110.973 110.973 105.651 5.322 RESID 221 (G): C 173.962 173.962 174.345 -0.383 RESID 221 (G): CA 45.286 45.286 45.581 -0.295 RESID 221 (G): H 8.374 8.374 8.365 0.009 RESID 222 (S): N 115.516 115.516 116.423 -0.907 RESID 222 (S): HA 4.763 4.763 4.967 -0.204 RESID 222 (S): CA 56.407 56.407 55.747 0.660 RESID 222 (S): CB 63.993 63.993 64.513 -0.520 RESID 222 (S): H 8.155 8.155 7.768 0.387 RESID 223 (P): HA 4.417 4.417 4.413 0.004 RESID 223 (P): CA 63.805 63.805 63.315 0.490 RESID 223 (P): CB 32.090 32.090 32.215 -0.125 RESID 224 (G): N 109.149 109.149 106.748 2.401 RESID 224 (G): C 173.813 173.813 173.413 0.400 RESID 224 (G): CA 44.512 44.512 44.697 -0.185 RESID 224 (G): H 8.376 8.376 8.253 0.123 RESID 225 (A): N 123.599 123.599 126.801 -3.202 RESID 225 (A): C 177.341 177.341 177.323 0.018 RESID 225 (A): CA 51.878 51.878 51.172 0.705 RESID 225 (A): CB 19.169 19.169 17.718 1.451 RESID 225 (A): H 7.959 7.959 8.265 -0.306 RESID 226 (A): N 123.218 123.218 126.582 -3.364 RESID 226 (A): HA 4.350 4.350 4.087 0.263 RESID 226 (A): C 177.520 177.520 176.028 1.492 RESID 226 (A): CA 52.535 52.535 52.354 0.181 RESID 226 (A): CB 19.171 19.171 18.425 0.746 RESID 226 (A): H 8.169 8.169 8.096 0.073 RESID 227 (I): N 120.086 120.086 116.915 3.171 RESID 227 (I): HA 4.201 4.201 4.255 -0.054 RESID 227 (I): C 174.814 174.814 176.487 -1.673 RESID 227 (I): CA 60.929 60.929 62.044 -1.115 RESID 227 (I): CB 38.872 38.872 37.467 1.405 RESID 227 (I): H 8.037 8.037 8.217 -0.180 RESID 228 (T): N 117.224 117.224 113.942 3.282 RESID 228 (T): HA 4.203 4.203 4.786 -0.583 RESID 228 (T): CA 57.108 57.108 59.779 -2.671 RESID 228 (T): CB 69.945 69.945 70.571 -0.626 RESID 228 (T): H 7.775 7.775 7.903 -0.128 RESID 229 (P): HA 4.750 4.750 4.633 0.117 RESID 229 (P): CA 62.480 62.480 62.505 -0.025 RESID 229 (P): CB 33.995 33.995 32.293 1.702 RESID 230 (L): N 123.629 123.629 122.053 1.576 RESID 230 (L): CA 53.076 53.076 52.313 0.763 RESID 230 (L): CB 40.608 40.608 40.744 -0.136 RESID 230 (L): H 8.453 8.453 8.310 0.143 RESID 231 (P): HA 4.412 4.412 4.619 -0.207 RESID 231 (P): C 176.571 176.571 177.183 -0.612 RESID 231 (P): CA 63.225 63.225 62.162 1.063 RESID 231 (P): CB 31.191 31.191 32.447 -1.256 RESID 232 (S): N 115.169 115.169 116.967 -1.798 RESID 232 (S): HA 4.450 4.450 4.641 -0.191 RESID 232 (S): CA 58.604 58.604 58.041 0.563 RESID 232 (S): CB 63.962 63.962 62.164 1.798 RESID 232 (S): H 8.280 8.280 8.621 -0.341 RESID 233 (T): N 115.155 115.155 117.365 -2.210 RESID 233 (T): HA 4.351 4.351 4.267 0.084 RESID 233 (T): C 177.237 177.237 174.201 3.036 RESID 233 (T): CA 61.939 61.939 61.290 0.649 RESID 233 (T): CB 68.986 68.986 68.448 0.538 RESID 233 (T): H 8.096 8.096 7.951 0.145 RESID 234 (Q): N 122.040 122.040 124.312 -2.272 RESID 234 (Q): HA 4.681 4.681 4.373 0.308 RESID 234 (Q): C 176.177 176.177 175.094 1.083 RESID 234 (Q): CA 55.861 55.861 55.352 0.509 RESID 234 (Q): CB 28.583 28.583 27.741 0.842 RESID 234 (Q): H 8.256 8.256 8.093 0.163 RESID 235 (N): N 119.506 119.506 121.870 -2.364 RESID 235 (N): HA 4.775 4.775 4.848 -0.073 RESID 235 (N): C 174.974 174.974 175.728 -0.754 RESID 235 (N): CA 53.191 53.191 53.096 0.095 RESID 235 (N): CB 38.511 38.511 40.503 -1.992 RESID 235 (N): H 8.346 8.346 8.599 -0.253 RESID 236 (G): N 109.378 109.378 109.872 -0.494 RESID 236 (G): CA 44.023 44.023 44.641 -0.618 RESID 236 (G): H 7.939 7.939 8.327 -0.388 RESID 237 (P): HA 4.336 4.336 4.434 -0.098 RESID 237 (P): C 175.942 175.942 175.723 0.219 RESID 237 (P): CA 62.797 62.797 62.617 0.180 RESID 237 (P): CB 27.421 27.421 31.595 -4.174 RESID 238 (V): N 120.535 120.535 124.317 -3.782 RESID 238 (V): HA 4.195 4.195 3.972 0.223 RESID 238 (V): C 173.775 173.775 174.974 -1.199 RESID 238 (V): CA 61.173 61.173 61.601 -0.428 RESID 238 (V): CB 38.328 38.328 32.191 6.137 RESID 238 (V): H 7.986 7.986 8.657 -0.671 RESID 239 (F): N 123.522 123.522 125.522 -2.000 RESID 239 (F): HA 5.539 5.539 5.591 -0.052 RESID 239 (F): C 174.207 174.207 175.130 -0.923 RESID 239 (F): CA 56.993 56.993 56.171 0.822 RESID 239 (F): CB 41.743 41.743 40.693 1.050 RESID 239 (F): H 8.927 8.927 8.579 0.348 RESID 240 (A): N 120.871 120.871 126.315 -5.444 RESID 240 (A): HA 5.352 5.352 5.292 0.060 RESID 240 (A): C 174.639 174.639 175.703 -1.064 RESID 240 (A): CA 49.736 49.736 50.334 -0.598 RESID 240 (A): CB 23.480 23.480 22.409 1.071 RESID 240 (A): H 9.398 9.398 9.124 0.274 RESID 241 (K): N 121.227 121.227 124.454 -3.227 RESID 241 (K): HA 5.373 5.373 5.011 0.362 RESID 241 (K): C 176.772 176.772 175.887 0.885 RESID 241 (K): CA 53.128 53.128 54.831 -1.703 RESID 241 (K): CB 34.850 34.850 34.361 0.489 RESID 241 (K): H 8.947 8.947 8.653 0.294 RESID 242 (A): N 126.833 126.833 130.813 -3.980 RESID 242 (A): HA 4.764 4.764 4.579 0.185 RESID 242 (A): C 178.506 178.506 177.949 0.557 RESID 242 (A): CA 52.788 52.788 51.696 1.092 RESID 242 (A): CB 19.084 19.084 18.554 0.530 RESID 242 (A): H 9.373 9.373 8.394 0.979 RESID 243 (I): N 118.731 118.731 119.649 -0.918 RESID 243 (I): HA 4.454 4.454 4.054 0.400 RESID 243 (I): C 174.773 174.773 176.305 -1.532 RESID 243 (I): CA 60.613 60.613 62.749 -2.136 RESID 243 (I): CB 39.232 39.232 38.507 0.725 RESID 243 (I): H 8.933 8.933 8.147 0.786 RESID 244 (Q): N 121.616 121.616 119.255 2.361 RESID 244 (Q): HA 4.283 4.283 4.556 -0.273 RESID 244 (Q): C 172.815 172.815 174.376 -1.561 RESID 244 (Q): CA 54.750 54.750 54.328 0.422 RESID 244 (Q): CB 31.469 31.469 32.680 -1.211 RESID 244 (Q): H 7.438 7.438 7.651 -0.213 RESID 245 (K): N 124.215 124.215 120.725 3.490 RESID 245 (K): HA 3.962 3.962 4.316 -0.354 RESID 245 (K): C 175.679 175.679 175.526 0.153 RESID 245 (K): CA 56.413 56.413 56.511 -0.098 RESID 245 (K): CB 32.847 32.847 33.321 -0.474 RESID 245 (K): H 8.318 8.318 8.561 -0.243 RESID 246 (R): N 127.327 127.327 120.149 7.178 RESID 246 (R): HA 4.221 4.221 4.594 -0.373 RESID 246 (R): CA 56.279 56.279 55.480 0.799 RESID 246 (R): CB 32.987 32.987 32.069 0.918 RESID 246 (R): H 9.248 9.248 8.391 0.857 RESID 249 (C): HA 4.260 4.260 4.153 0.107 RESID 249 (C): CA 55.886 55.886 57.517 -1.631 RESID 249 (C): CB 34.146 34.146 29.186 4.960 RESID 250 (A): HA 3.926 3.926 4.065 -0.139 RESID 250 (A): CA 54.344 54.344 54.647 -0.303 RESID 250 (A): CB 18.342 18.342 18.687 -0.345 RESID 251 (Y): N 110.618 110.618 111.562 -0.944 RESID 251 (Y): HA 4.489 4.489 4.801 -0.312 RESID 251 (Y): C 175.286 175.286 175.230 0.056 RESID 251 (Y): CA 56.137 56.137 55.417 0.720 RESID 251 (Y): CB 37.203 37.203 38.111 -0.908 RESID 251 (Y): H 7.037 7.037 7.102 -0.065 RESID 252 (D): N 121.835 121.835 121.559 0.276 RESID 252 (D): HA 4.763 4.763 4.947 -0.184 RESID 252 (D): CA 52.351 52.351 53.724 -1.373 RESID 252 (D): CB 39.995 39.995 40.894 -0.899 RESID 252 (D): H 7.339 7.339 7.643 -0.304 RESID 253 (K): N 123.177 123.177 119.686 3.491 RESID 253 (K): HA 4.270 4.270 4.146 0.124 RESID 253 (K): C 177.724 177.724 177.553 0.171 RESID 253 (K): CA 57.036 57.036 58.776 -1.740 RESID 253 (K): H 8.396 8.396 8.335 0.061 RESID 254 (T): N 108.317 108.317 108.483 -0.166 RESID 254 (T): HA 4.517 4.517 4.301 0.216 RESID 254 (T): C 174.012 174.012 174.041 -0.029 RESID 254 (T): CA 61.036 61.036 61.392 -0.356 RESID 254 (T): CB 69.307 69.307 68.435 0.872 RESID 254 (T): H 8.217 8.217 8.114 0.103 RESID 255 (A): N 124.762 124.762 124.596 0.166 RESID 255 (A): HA 4.524 4.524 5.053 -0.529 RESID 255 (A): C 176.630 176.630 176.467 0.163 RESID 255 (A): CA 51.352 51.352 50.977 0.375 RESID 255 (A): CB 20.135 20.135 20.082 0.053 RESID 255 (A): H 7.096 7.096 7.354 -0.258 RESID 256 (L): N 124.379 124.379 124.188 0.191 RESID 256 (L): HA 4.328 4.328 4.429 -0.101 RESID 256 (L): C 176.007 176.007 176.112 -0.105 RESID 256 (L): CA 53.502 53.502 54.381 -0.879 RESID 256 (L): CB 44.665 44.665 43.935 0.730 RESID 256 (L): H 8.889 8.889 8.103 0.786 RESID 257 (A): N 129.619 129.619 127.634 1.985 RESID 257 (A): HA 4.445 4.445 5.030 -0.585 RESID 257 (A): C 176.813 176.813 176.660 0.153 RESID 257 (A): CA 51.179 51.179 51.226 -0.047 RESID 257 (A): CB 18.973 18.973 18.949 0.024 RESID 257 (A): H 8.529 8.529 8.208 0.321 RESID 258 (L): N 119.300 119.300 125.272 -5.972 RESID 258 (L): HA 4.782 4.782 4.646 0.136 RESID 258 (L): CA 53.259 53.259 54.011 -0.752 RESID 258 (L): CB 45.972 45.972 44.819 1.153 RESID 258 (L): H 8.505 8.505 8.839 -0.334 RESID 259 (E): N 123.919 123.919 121.428 2.491 RESID 259 (E): HA 4.516 4.516 4.515 0.001 RESID 259 (E): C 175.795 175.795 175.572 0.223 RESID 259 (E): CA 52.896 52.896 54.211 -1.315 RESID 259 (E): H 8.943 8.943 8.553 0.390 RESID 260 (V): N 122.122 122.122 120.322 1.800 RESID 260 (V): HA 2.923 2.923 4.026 -1.103 RESID 260 (V): C 177.964 177.964 177.622 0.342 RESID 260 (V): CA 65.417 65.417 63.785 1.632 RESID 260 (V): CB 30.668 30.668 31.312 -0.644 RESID 260 (V): H 8.956 8.956 8.403 0.553 RESID 261 (G): N 116.009 116.009 116.244 -0.235 RESID 261 (G): C 176.288 176.288 173.682 2.606 RESID 261 (G): CA 44.210 44.210 44.815 -0.605 RESID 261 (G): H 8.799 8.799 8.907 -0.108 RESID 262 (D): N 121.945 121.945 120.195 1.750 RESID 262 (D): HA 4.423 4.423 4.973 -0.550 RESID 262 (D): C 175.381 175.381 174.449 0.932 RESID 262 (D): CA 55.243 55.243 52.505 2.738 RESID 262 (D): CB 41.819 41.819 43.187 -1.368 RESID 262 (D): H 8.180 8.180 7.751 0.429 RESID 263 (I): N 121.452 121.452 121.492 -0.040 RESID 263 (I): HA 4.707 4.707 4.747 -0.040 RESID 263 (I): C 174.996 174.996 175.811 -0.815 RESID 263 (I): CA 59.289 59.289 59.399 -0.110 RESID 263 (I): CB 36.987 36.987 38.304 -1.317 RESID 263 (I): H 8.460 8.460 8.572 -0.112 RESID 264 (V): N 128.756 128.756 129.269 -0.513 RESID 264 (V): HA 4.309 4.309 4.098 0.211 RESID 264 (V): C 175.486 175.486 174.892 0.594 RESID 264 (V): CA 59.091 59.091 61.925 -2.834 RESID 264 (V): CB 34.541 34.541 32.070 2.471 RESID 264 (V): H 9.479 9.479 9.342 0.137 RESID 265 (K): N 128.101 128.101 130.508 -2.407 RESID 265 (K): HA 4.342 4.342 4.382 -0.040 RESID 265 (K): C 175.531 175.531 174.979 0.552 RESID 265 (K): CA 55.620 55.620 55.580 0.040 RESID 265 (K): CB 33.149 33.149 32.467 0.682 RESID 265 (K): H 8.715 8.715 8.731 -0.016 RESID 266 (V): N 129.537 129.537 128.219 1.318 RESID 266 (V): HA 4.333 4.333 4.419 -0.086 RESID 266 (V): C 176.166 176.166 174.914 1.252 RESID 266 (V): CA 63.339 63.339 60.743 2.596 RESID 266 (V): CB 30.712 30.712 34.706 -3.994 RESID 266 (V): H 9.073 9.073 8.867 0.206 RESID 267 (T): N 120.020 120.020 123.966 -3.946 RESID 267 (T): HA 4.189 4.189 4.360 -0.171 RESID 267 (T): C 176.054 176.054 175.108 0.946 RESID 267 (T): CA 62.204 62.204 63.301 -1.097 RESID 267 (T): CB 68.200 68.200 69.283 -1.083 RESID 267 (T): H 9.130 9.130 8.335 0.795 RESID 268 (R): N 120.839 120.839 123.001 -2.162 RESID 268 (R): HA 4.236 4.236 4.657 -0.421 RESID 268 (R): CA 56.321 56.321 54.228 2.093 RESID 268 (R): CB 33.049 33.049 30.426 2.623 RESID 268 (R): H 7.631 7.631 7.563 0.068 RESID 269 (M): N 125.443 125.443 123.476 1.967 RESID 269 (M): C 174.392 174.392 175.261 -0.869 RESID 269 (M): H 8.532 8.532 8.482 0.050 RESID 270 (N): N 119.125 119.125 122.880 -3.755 RESID 270 (N): HA 4.546 4.546 5.048 -0.502 RESID 270 (N): C 172.133 172.133 175.129 -2.996 RESID 270 (N): CA 53.639 53.639 52.114 1.525 RESID 270 (N): CB 39.845 39.845 40.328 -0.483 RESID 270 (N): H 6.631 6.631 8.480 -1.849 RESID 271 (I): N 122.532 122.532 112.450 10.082 RESID 271 (I): HA 4.417 4.417 4.487 -0.070 RESID 271 (I): CA 63.348 63.348 61.577 1.771 RESID 271 (I): CB 38.198 38.198 37.817 0.381 RESID 271 (I): H 8.565 8.565 8.263 0.302 RESID 272 (N): HA 4.527 4.527 4.699 -0.172 RESID 272 (N): C 176.259 176.259 176.428 -0.169 RESID 272 (N): CA 53.225 53.225 54.316 -1.091 RESID 272 (N): CB 37.565 37.565 39.690 -2.125 RESID 273 (G): N 107.043 107.043 106.826 0.217 RESID 273 (G): C 173.216 173.216 172.833 0.383 RESID 273 (G): CA 45.299 45.299 44.931 0.368 RESID 273 (G): H 8.086 8.086 8.037 0.049 RESID 274 (Q): N 120.624 120.624 121.611 -0.987 RESID 274 (Q): HA 4.551 4.551 4.593 -0.042 RESID 274 (Q): C 175.039 175.039 175.543 -0.504 RESID 274 (Q): CA 54.556 54.556 55.064 -0.508 RESID 274 (Q): CB 33.698 33.698 29.063 4.635 RESID 274 (Q): H 8.045 8.045 7.954 0.091 RESID 275 (W): N 125.596 125.596 124.520 1.076 RESID 275 (W): HA 4.588 4.588 4.551 0.037 RESID 275 (W): C 172.832 172.832 176.174 -3.342 RESID 275 (W): CA 55.296 55.296 54.340 0.956 RESID 275 (W): CB 31.393 31.393 30.014 1.379 RESID 275 (W): H 8.484 8.484 7.671 0.813 RESID 276 (E): N 119.012 119.012 121.608 -2.596 RESID 276 (E): HA 5.190 5.190 4.774 0.416 RESID 276 (E): C 176.553 176.553 175.987 0.566 RESID 276 (E): CA 54.288 54.288 55.647 -1.359 RESID 276 (E): CB 32.851 32.851 30.198 2.653 RESID 276 (E): H 8.643 8.643 8.391 0.252 RESID 277 (G): N 111.364 111.364 113.705 -2.341 RESID 277 (G): C 170.707 170.707 172.760 -2.053 RESID 277 (G): CA 46.723 46.723 44.084 2.639 RESID 277 (G): H 9.072 9.072 8.909 0.163 RESID 278 (E): N 117.733 117.733 125.196 -7.463 RESID 278 (E): HA 5.748 5.748 4.940 0.808 RESID 278 (E): C 176.051 176.051 175.173 0.878 RESID 278 (E): CA 53.620 53.620 55.232 -1.612 RESID 278 (E): CB 33.742 33.742 30.122 3.620 RESID 278 (E): H 8.810 8.810 8.196 0.614 RESID 279 (V): N 123.834 123.834 124.421 -0.587 RESID 279 (V): HA 4.404 4.404 4.212 0.192 RESID 279 (V): C 175.289 175.289 176.554 -1.265 RESID 279 (V): CA 61.166 61.166 62.687 -1.521 RESID 279 (V): CB 34.123 34.123 33.352 0.771 RESID 279 (V): H 8.887 8.887 8.155 0.732 RESID 280 (N): N 126.025 126.025 119.957 6.068 RESID 280 (N): HA 4.435 4.435 4.933 -0.498 RESID 280 (N): C 175.205 175.205 176.085 -0.880 RESID 280 (N): CA 45.615 45.615 52.411 -6.796 RESID 280 (N): CB 37.386 37.386 37.003 0.383 RESID 280 (N): H 9.322 9.322 8.520 0.802 RESID 281 (G): N 104.588 104.588 108.052 -3.464 RESID 281 (G): C 173.944 173.944 173.566 0.378 RESID 281 (G): CA 45.224 45.224 45.592 -0.368 RESID 281 (G): H 8.768 8.768 8.005 0.763 RESID 282 (R): N 122.567 122.567 119.146 3.421 RESID 282 (R): HA 4.559 4.559 4.496 0.063 RESID 282 (R): C 174.350 174.350 173.910 0.440 RESID 282 (R): CA 54.933 54.933 55.349 -0.416 RESID 282 (R): CB 31.765 31.765 32.632 -0.867 RESID 282 (R): H 8.149 8.149 7.904 0.245 RESID 283 (K): N 121.565 121.565 127.151 -5.586 RESID 283 (K): HA 5.584 5.584 5.526 0.058 RESID 283 (K): CA 54.143 54.143 55.008 -0.865 RESID 283 (K): CB 36.040 36.040 34.526 1.514 RESID 283 (K): H 8.424 8.424 8.425 -0.001 RESID 284 (G): C 173.006 173.006 172.403 0.603 RESID 284 (G): CA 45.886 45.886 44.859 1.027 RESID 285 (L): N 119.673 119.673 121.192 -1.519 RESID 285 (L): HA 5.718 5.718 5.621 0.097 RESID 285 (L): C 178.657 178.657 176.426 2.231 RESID 285 (L): CA 53.656 53.656 54.034 -0.378 RESID 285 (L): CB 44.813 44.813 43.587 1.226 RESID 285 (L): H 8.734 8.734 8.703 0.031 RESID 286 (F): N 118.785 118.785 119.031 -0.246 RESID 286 (F): HA 4.521 4.521 5.079 -0.558 RESID 286 (F): CA 57.592 57.592 54.392 3.200 RESID 286 (F): CB 40.669 40.669 40.269 0.400 RESID 286 (F): H 9.120 9.120 8.350 0.770 RESID 287 (P): HA 4.385 4.385 4.621 -0.236 RESID 287 (P): CA 62.814 62.814 62.299 0.515 RESID 287 (P): CB 32.133 32.133 31.691 0.442 RESID 288 (F): C 174.837 174.837 174.954 -0.117 RESID 288 (F): CA 59.020 59.020 59.202 -0.182 RESID 288 (F): CB 34.987 34.987 37.538 -2.551 RESID 289 (T): N 107.865 107.865 111.529 -3.664 RESID 289 (T): HA 3.589 3.589 3.934 -0.345 RESID 289 (T): C 176.125 176.125 174.747 1.378 RESID 289 (T): CA 62.243 62.243 63.741 -1.498 RESID 289 (T): CB 69.365 69.365 68.162 1.203 RESID 289 (T): H 6.453 6.453 7.502 -1.049 RESID 290 (H): N 119.462 119.462 117.703 1.759 RESID 290 (H): HA 4.196 4.196 4.678 -0.482 RESID 290 (H): C 175.165 175.165 173.395 1.770 RESID 290 (H): CA 57.635 57.635 56.352 1.283 RESID 290 (H): CB 29.840 29.840 31.964 -2.124 RESID 290 (H): H 7.835 7.835 7.955 -0.120 RESID 291 (V): N 110.050 110.050 112.384 -2.334 RESID 291 (V): HA 5.445 5.445 5.166 0.279 RESID 291 (V): C 173.386 173.386 174.753 -1.367 RESID 291 (V): CA 57.794 57.794 58.861 -1.067 RESID 291 (V): CB 35.784 35.784 35.337 0.446 RESID 291 (V): H 7.562 7.562 7.171 0.391 RESID 292 (K): N 119.445 119.445 121.402 -1.957 RESID 292 (K): HA 4.857 4.857 4.807 0.050 RESID 292 (K): C 176.512 176.512 175.664 0.848 RESID 292 (K): CA 54.647 54.647 54.612 0.035 RESID 292 (K): CB 35.665 35.665 36.554 -0.889 RESID 292 (K): H 8.753 8.753 8.506 0.247 RESID 293 (I): N 128.707 128.707 124.111 4.596 RESID 293 (I): HA 4.509 4.509 4.317 0.192 RESID 293 (I): C 175.666 175.666 176.929 -1.263 RESID 293 (I): CA 62.563 62.563 61.393 1.170 RESID 293 (I): CB 38.076 38.076 36.517 1.558 RESID 293 (I): H 9.107 9.107 8.876 0.231 RESID 294 (F): N 126.638 126.638 127.206 -0.568 RESID 294 (F): HA 4.898 4.898 4.986 -0.088 RESID 294 (F): C 175.838 175.838 173.753 2.085 RESID 294 (F): CA 56.335 56.335 55.814 0.521 RESID 294 (F): CB 41.196 41.196 40.942 0.254 RESID 294 (F): H 8.716 8.716 8.367 0.349 RESID 295 (D): N 122.961 122.961 119.074 3.887 RESID 295 (D): HA 5.003 5.003 4.721 0.282 RESID 295 (D): CA 50.602 50.602 51.294 -0.692 RESID 295 (D): CB 40.754 40.754 40.749 0.005 RESID 295 (D): H 8.418 8.418 8.448 -0.030 RESID 296 (P): HA 4.524 4.524 4.345 0.179 RESID 296 (P): C 176.807 176.807 176.789 0.018 RESID 296 (P): CA 62.987 62.987 64.562 -1.575 RESID 296 (P): CB 32.033 32.033 32.065 -0.032 RESID 297 (Q): N 120.729 120.729 115.229 5.500 RESID 297 (Q): HA 4.274 4.274 4.268 0.006 RESID 297 (Q): CA 56.427 56.427 55.590 0.837 RESID 297 (Q): CB 28.819 28.819 28.596 0.223 RESID 297 (Q): H 8.551 8.551 8.358 0.193 RESID 299 (P): C 176.936 176.936 176.131 0.805 RESID 299 (P): CA 63.406 63.406 63.398 0.008 RESID 299 (P): CB 31.421 31.421 32.012 -0.591 RESID 300 (D): N 119.609 119.609 118.759 0.850 RESID 300 (D): C 176.344 176.344 177.050 -0.706 RESID 300 (D): CA 54.178 54.178 55.270 -1.092 RESID 300 (D): CB 40.661 40.661 40.973 -0.312 RESID 300 (D): H 8.239 8.239 7.936 0.303 RESID 301 (E): N 120.462 120.462 116.925 3.537 RESID 301 (E): CA 56.188 56.188 58.368 -2.180 RESID 301 (E): CB 29.507 29.507 28.500 1.007 RESID 301 (E): H 8.084 8.084 8.973 -0.889 N HA C CA CB H RESID 3 (S): ----- 0.210 -0.651 -1.629 0.450 ----- RESID 4 (A): -0.433 -0.081 ----- 0.762 1.226 0.202 RESID 5 (R): -4.776 -0.281 0.889 0.815 0.617 0.624 RESID 6 (F): -5.194 -0.138 -2.678 0.420 0.289 -0.185 RESID 7 (D): -0.422 0.342 ----- -3.766 0.079 -0.031 RESID 8 (S): ----- -0.368 -0.476 1.625 -0.184 ----- RESID 9 (S): -1.217 -0.263 1.035 -0.790 0.257 0.365 RESID 10 (D): -0.798 0.178 -2.584 -2.355 -1.592 -0.868 RESID 11 (R): -0.840 -1.064 -0.564 -0.303 13.670 -0.528 RESID 12 (S): -1.108 0.481 0.875 0.371 0.104 0.023 RESID 13 (A): -0.512 -0.021 0.809 -0.344 -0.247 -0.104 RESID 14 (W): -4.347 0.133 -0.399 -0.106 2.131 -0.500 RESID 15 (Y): -2.349 0.742 0.579 -1.776 -0.340 0.392 RESID 16 (M): -1.228 0.214 ----- -0.041 7.726 0.407 RESID 17 (G): ----- ----- ----- 0.434 ----- ----- RESID 18 (P): ----- 0.272 0.418 0.228 -0.874 ----- RESID 19 (V): 4.174 -0.379 0.874 2.115 -2.268 -0.043 RESID 20 (S): 9.651 -0.221 ----- 0.963 1.617 0.700 RESID 21 (R): 0.551 -0.484 0.150 1.085 0.454 0.352 RESID 22 (Q): -1.584 -0.015 ----- -0.227 1.213 0.303 RESID 23 (E): 3.240 -0.002 0.329 0.068 2.752 -0.387 RESID 24 (A): 0.427 -0.146 -1.126 0.290 -0.341 0.466 RESID 25 (Q): -0.566 -0.097 -0.945 1.073 1.058 0.608 RESID 26 (T): 2.657 -0.280 0.653 2.311 0.574 0.635 RESID 27 (R): 1.734 -0.413 0.688 1.413 -1.159 0.546 RESID 28 (L): -1.338 -0.213 1.212 0.667 0.928 -0.163 RESID 29 (Q): 0.386 -0.311 1.286 0.969 -1.210 -0.119 RESID 30 (G): 1.233 ----- 0.904 0.077 ----- 0.631 RESID 31 (Q): -0.835 -0.197 0.866 -0.580 -0.547 0.122 RESID 32 (R): 4.938 -0.158 -0.216 0.099 -0.822 0.427 RESID 33 (H): 1.810 -0.433 1.148 0.422 -1.406 -0.175 RESID 34 (G): -4.334 ----- 3.190 1.047 ----- 0.354 RESID 35 (M): 3.054 0.070 -0.532 -0.164 -1.822 1.009 RESID 36 (F): 5.973 0.160 -0.829 0.327 2.417 0.560 RESID 37 (L): -2.207 -0.705 -0.960 0.931 -0.902 0.065 RESID 38 (V): -1.683 0.652 -1.765 -0.364 0.129 0.395 RESID 39 (R): -2.196 0.558 0.628 -0.803 2.057 1.022 RESID 40 (D): 0.336 -0.254 0.486 -0.086 -0.550 0.107 RESID 41 (S): -3.911 -0.103 ----- -0.059 -0.699 -0.591 RESID 42 (S): 5.169 -0.191 ----- 0.553 0.625 1.721 RESID 43 (T): ----- -0.102 ----- -0.010 -0.123 ----- RESID 44 (C): ----- 0.267 ----- -3.684 10.063 ----- RESID 45 (P): ----- -0.091 1.835 0.079 1.745 ----- RESID 46 (G): 3.956 ----- 1.402 -0.025 ----- 0.381 RESID 47 (D): -1.389 0.500 1.429 -0.958 -0.041 0.419 RESID 48 (Y): 0.998 -0.045 -1.819 0.648 0.510 -0.317 RESID 49 (V): 0.456 0.229 -0.352 -0.931 0.678 1.034 RESID 50 (L): -1.505 -0.197 -0.465 -0.384 1.559 0.077 RESID 51 (S): 2.466 0.712 -0.510 1.201 1.136 -0.261 RESID 52 (V): -4.291 0.418 0.288 -1.103 1.536 -0.110 RESID 53 (S): -1.228 0.237 1.231 -0.372 -0.541 -0.306 RESID 54 (E): 3.943 -0.029 0.711 1.283 -1.078 0.715 RESID 55 (N): 7.446 0.238 -0.238 0.907 -0.050 1.643 RESID 56 (S): 1.682 0.349 0.948 0.284 -0.470 2.386 RESID 57 (R): 5.423 0.782 0.741 -1.061 1.331 0.640 RESID 58 (V): -2.021 0.578 -0.275 -0.671 2.488 -0.130 RESID 59 (S): 0.076 0.277 -1.004 -1.680 2.901 0.707 RESID 60 (H): -4.401 0.170 0.300 -0.592 2.328 -0.277 RESID 61 (Y): -0.756 -0.069 ----- 0.590 1.374 0.023 RESID 62 (I): ----- 0.107 -0.730 1.687 0.415 ----- RESID 63 (I): -0.415 -0.045 1.106 -0.479 0.122 0.139 RESID 64 (N): -3.735 -0.397 1.321 0.467 1.421 0.506 RESID 65 (S): 3.278 -0.077 -0.189 -0.197 -0.354 -0.008 RESID 66 (L): -2.059 0.098 ----- 0.008 0.202 -0.381 RESID 68 (N): ----- -0.259 -0.549 0.174 -0.768 ----- RESID 69 (R): -2.544 0.102 ----- 0.050 -0.182 0.149 RESID 70 (R): 0.847 -0.188 0.673 1.630 -1.729 -0.494 RESID 71 (F): 0.160 -0.159 -0.336 1.178 0.593 0.485 RESID 72 (K): -1.228 0.481 -0.983 -0.353 1.663 0.596 RESID 73 (I): -4.876 -0.396 -0.171 -0.578 1.879 -0.232 RESID 74 (G): -0.344 ----- -0.389 1.702 ----- 0.572 RESID 75 (D): 7.848 0.533 0.279 -2.831 1.336 -0.215 RESID 76 (Q): -0.525 ----- -1.325 -1.915 1.883 0.392 RESID 77 (E): -1.116 ----- -0.127 -1.365 1.067 -0.503 RESID 78 (F): -3.094 -0.080 0.446 0.090 4.233 0.610 RESID 79 (D): -0.100 -0.141 -1.766 -0.547 0.563 0.402 RESID 80 (H): -4.403 -0.180 -0.832 -0.697 0.656 -0.144 RESID 81 (L): -0.367 -0.292 ----- -0.764 -0.583 -0.289 RESID 82 (P): ----- -0.293 -1.270 2.251 0.116 ----- RESID 83 (A): 4.202 0.006 1.087 0.714 -0.233 1.033 RESID 84 (L): 5.691 -1.187 -0.605 0.931 1.443 -0.264 RESID 85 (L): -0.615 -0.355 0.547 0.311 0.029 0.243 RESID 86 (E): -1.875 -0.456 1.916 0.607 0.051 0.746 RESID 87 (F): 0.647 -0.060 2.591 1.852 0.702 0.288 RESID 88 (Y): -1.131 0.792 -2.325 2.396 -0.296 -0.529 RESID 89 (K): -1.268 0.481 1.463 0.664 1.862 0.076 RESID 90 (I): 0.475 -0.084 -0.529 0.475 2.538 -0.617 RESID 91 (H): -0.798 -0.125 -1.687 -0.432 -3.080 0.411 RESID 92 (Y): 2.484 -0.262 0.675 0.338 3.783 0.623 RESID 93 (L): 2.154 -0.229 -1.578 -0.449 -3.388 -0.220 RESID 94 (D): 3.183 0.101 0.421 2.369 1.972 0.573 RESID 95 (T): -9.109 0.480 1.268 -4.050 2.451 -0.000 RESID 96 (T): 0.224 0.248 -0.683 -0.721 -0.564 0.303 RESID 97 (T): -0.857 0.698 0.705 0.181 0.517 -1.255 RESID 98 (L): -5.722 0.085 1.289 4.103 0.787 0.892 RESID 99 (I): 0.151 0.220 -0.921 0.460 1.393 0.879 RESID 100 (E): -2.969 ----- ----- -0.438 -1.465 -0.525 RESID 101 (P): ----- 1.404 0.479 -8.926 -0.248 ----- RESID 102 (A): 3.004 0.193 ----- -0.382 -0.614 0.131 RESID 103 (P): ----- -0.003 ----- -0.791 0.383 ----- RESID 104 (R): ----- 0.145 ----- -1.802 ----- ----- RESID 106 (P): ----- ----- -1.517 -5.227 1.849 ----- RESID 107 (S): 4.555 ----- ----- 2.485 0.340 -0.174 RESID 109 (P): ----- ----- 0.269 -0.370 -1.377 ----- RESID 110 (M): -0.678 ----- -0.028 -0.422 -0.835 -0.102 RESID 111 (G): 3.573 ----- 3.451 0.366 ----- 0.387 RESID 112 (S): 2.791 ----- ----- -3.305 0.019 -0.242 RESID 113 (V): ----- ----- -0.533 ----- ----- ----- RESID 114 (S): 3.020 ----- 0.595 -1.541 0.734 -0.077 RESID 115 (A): 3.880 ----- ----- 0.927 -2.653 0.219 RESID 119 (P): ----- ----- -0.232 ----- ----- ----- RESID 120 (T): -2.439 ----- 0.652 -0.877 0.606 0.194 RESID 121 (A): -3.860 ----- ----- 0.597 -0.790 -0.323 RESID 122 (E): ----- ----- 0.679 ----- ----- ----- RESID 123 (D): -0.269 ----- 0.772 0.660 0.081 -0.186 RESID 124 (N): -0.937 ----- 0.054 -1.008 -1.033 0.510 RESID 125 (L): 0.266 ----- 0.087 -0.968 0.834 -0.679 RESID 126 (E): 2.210 ----- -0.123 -1.300 -0.207 0.546 RESID 127 (Y): 1.822 ----- 2.422 -0.623 1.337 0.211 RESID 128 (V): -12.655 ----- -1.191 -2.643 0.684 -0.038 RESID 129 (R): -5.785 ----- 0.862 -1.378 -0.120 0.896 RESID 130 (T): 3.108 ----- ----- -0.430 -1.228 0.587 RESID 131 (L): -1.266 ----- -1.560 -0.239 0.410 0.981 RESID 132 (Y): -5.574 ----- -1.957 -5.662 2.533 -0.287 RESID 133 (D): -0.347 ----- 1.320 -1.208 0.601 0.070 RESID 134 (F): -3.087 ----- ----- -3.229 -1.104 0.677 RESID 136 (G): ----- ----- -2.661 ----- ----- ----- RESID 137 (N): 2.139 ----- 0.628 -9.558 ----- 1.314 RESID 138 (D): 2.063 ----- 2.544 0.311 ----- 0.516 RESID 139 (A): 3.539 ----- 1.524 2.093 -2.028 0.085 RESID 140 (E): -4.068 ----- 1.860 -0.923 -2.734 0.490 RESID 141 (D): 2.329 ----- 1.013 0.454 -0.544 -0.620 RESID 142 (L): 3.088 ----- ----- -1.157 -1.835 1.041 RESID 143 (P): ----- ----- 2.225 ----- ----- ----- RESID 144 (F): -6.061 ----- 0.309 0.653 -0.282 1.156 RESID 145 (K): 1.581 ----- -1.320 -1.236 -1.331 0.728 RESID 146 (K): 3.755 ----- ----- 0.807 -0.295 0.172 RESID 147 (G): ----- ----- 1.060 ----- ----- ----- RESID 148 (E): 0.956 ----- -0.208 2.172 -0.472 0.240 RESID 149 (I): -2.618 ----- 1.650 -1.524 -0.690 -0.340 RESID 150 (L): 1.252 ----- ----- -0.912 -1.301 -0.088 RESID 151 (V): ----- ----- -0.027 ----- ----- ----- RESID 152 (I): -3.612 ----- ----- -1.769 -0.894 0.393 RESID 153 (I): -2.599 ----- 0.782 ----- ----- ----- RESID 154 (E): -0.572 ----- -0.085 0.501 -0.407 -0.704 RESID 155 (K): -2.847 ----- ----- 0.331 -0.817 -0.685 RESID 157 (E): ----- ----- -0.603 -0.902 -0.155 ----- RESID 158 (E): 0.431 ----- 2.275 1.625 -0.380 -0.151 RESID 159 (Q): -6.904 ----- 0.304 -1.771 -1.466 0.185 RESID 160 (W): 0.869 ----- -1.156 -0.308 -0.899 -0.963 RESID 161 (W): -0.006 ----- -1.058 -3.174 0.622 -1.023 RESID 162 (S): -4.158 ----- 0.998 -1.335 0.873 -0.332 RESID 163 (A): 2.443 ----- ----- 0.006 3.316 0.374 RESID 164 (R): -3.265 ----- 0.046 -1.322 3.550 0.016 RESID 165 (N): 1.081 ----- 2.185 -3.965 -0.073 -0.091 RESID 166 (K): -0.778 ----- -0.825 -0.153 -1.345 -0.253 RESID 167 (D): 1.279 ----- -0.748 -1.361 -0.037 -0.829 RESID 168 (G): 1.453 ----- 0.265 -0.111 ----- 0.112 RESID 169 (R): 3.875 ----- ----- 0.185 -1.639 0.064 RESID 170 (V): ----- ----- 2.419 ----- ----- ----- RESID 171 (G): -1.132 ----- -1.794 0.509 ----- 0.244 RESID 172 (M): -4.417 ----- 1.559 -1.216 -2.293 -0.341 RESID 173 (I): -5.196 ----- ----- -1.747 -0.090 0.335 RESID 174 (P): ----- ----- -0.888 5.123 -1.546 ----- RESID 175 (V): 3.959 ----- ----- -7.963 ----- -0.772 RESID 176 (P): ----- ----- -0.747 ----- ----- ----- RESID 177 (Y): -0.253 ----- -0.640 -0.928 -1.250 0.221 RESID 178 (V): -2.582 ----- -2.412 -1.271 0.639 0.375 RESID 179 (E): -1.661 ----- 0.365 -3.103 2.333 0.359 RESID 180 (K): 4.467 ----- -0.280 1.482 -0.491 0.962 RESID 181 (L): 1.079 ----- -1.471 -2.455 -0.839 -0.663 RESID 182 (V): 7.874 ----- -0.024 -1.212 0.759 0.277 RESID 183 (R): 3.626 ----- ----- 1.487 0.299 0.456 RESID 184 (S): ----- ----- -0.975 ----- ----- ----- RESID 185 (S): -0.371 ----- ----- 3.176 5.478 -0.543 RESID 190 (H): ----- ----- 0.399 -2.748 5.186 ----- RESID 191 (G): -5.773 ----- -1.479 0.583 ----- 0.249 RESID 192 (N): -5.926 -0.286 1.851 4.412 ----- -0.981 RESID 193 (R): -3.933 ----- ----- ----- ----- 0.866 RESID 197 (S): ----- -0.076 0.242 -0.600 -0.531 ----- RESID 198 (Y): -0.610 -0.154 1.345 0.092 -0.793 0.450 RESID 199 (G): -4.673 ----- 1.388 0.854 ----- 0.002 RESID 200 (I): 4.286 ----- ----- 0.513 -1.038 -0.189 RESID 201 (P): ----- ----- 0.746 -8.863 -1.892 ----- RESID 202 (E): 2.079 ----- ----- 6.065 2.381 0.252 RESID 203 (P): ----- ----- ----- -0.045 -1.170 ----- RESID 204 (A): 0.138 -0.244 ----- 0.700 -0.928 0.251 RESID 205 (H): -3.066 ----- -1.622 ----- ----- -0.861 RESID 206 (A): 3.612 -0.091 ----- -11.162 -0.865 0.204 RESID 207 (Y): -0.555 0.157 ----- -5.296 3.890 -0.315 RESID 208 (A): ----- 0.193 1.822 -0.133 0.615 ----- RESID 209 (Q): -1.031 ----- ----- 7.884 2.910 -0.120 RESID 210 (P): ----- -0.092 ----- -0.417 ----- ----- RESID 211 (Q): ----- 0.081 ----- -0.040 0.317 ----- RESID 212 (T): ----- ----- 2.866 ----- 2.210 ----- RESID 213 (T): -7.447 ----- ----- -1.528 0.178 0.032 RESID 214 (T): 0.502 ----- ----- -3.191 0.877 -0.507 RESID 215 (P): ----- -0.362 -0.331 0.619 -0.373 ----- RESID 216 (L): 0.506 ----- ----- -1.084 0.212 -0.313 RESID 217 (P): ----- 0.003 0.645 -0.667 -0.036 ----- RESID 218 (A): 3.901 -0.163 1.942 1.161 -1.685 0.672 RESID 219 (V): -2.232 0.041 ----- -0.292 1.368 -0.809 RESID 220 (S): -3.023 0.331 ----- -1.173 1.131 -0.836 RESID 221 (G): 5.322 ----- -0.383 -0.295 ----- 0.009 RESID 222 (S): -0.907 -0.204 ----- 0.660 -0.520 0.387 RESID 223 (P): ----- 0.004 ----- 0.490 -0.125 ----- RESID 224 (G): 2.401 ----- 0.400 -0.185 ----- 0.123 RESID 225 (A): -3.202 ----- 0.018 0.705 1.451 -0.306 RESID 226 (A): -3.364 0.263 1.492 0.181 0.746 0.073 RESID 227 (I): 3.171 -0.054 -1.673 -1.115 1.405 -0.180 RESID 228 (T): 3.282 -0.583 ----- -2.671 -0.626 -0.128 RESID 229 (P): ----- 0.117 ----- -0.025 1.702 ----- RESID 230 (L): 1.576 ----- ----- 0.763 -0.136 0.143 RESID 231 (P): ----- -0.207 -0.612 1.063 -1.256 ----- RESID 232 (S): -1.798 -0.191 ----- 0.563 1.798 -0.341 RESID 233 (T): -2.210 0.084 3.036 0.649 0.538 0.145 RESID 234 (Q): -2.272 0.308 1.083 0.509 0.842 0.163 RESID 235 (N): -2.364 -0.073 -0.754 0.095 -1.992 -0.253 RESID 236 (G): -0.494 ----- ----- -0.618 ----- -0.388 RESID 237 (P): ----- -0.098 0.219 0.180 -4.174 ----- RESID 238 (V): -3.782 0.223 -1.199 -0.428 6.137 -0.671 RESID 239 (F): -2.000 -0.052 -0.923 0.822 1.050 0.348 RESID 240 (A): -5.444 0.060 -1.064 -0.598 1.071 0.274 RESID 241 (K): -3.227 0.362 0.885 -1.703 0.489 0.294 RESID 242 (A): -3.980 0.185 0.557 1.092 0.530 0.979 RESID 243 (I): -0.918 0.400 -1.532 -2.136 0.725 0.786 RESID 244 (Q): 2.361 -0.273 -1.561 0.422 -1.211 -0.213 RESID 245 (K): 3.490 -0.354 0.153 -0.098 -0.474 -0.243 RESID 246 (R): 7.178 -0.373 ----- 0.799 0.918 0.857 RESID 249 (C): ----- 0.107 ----- -1.631 4.960 ----- RESID 250 (A): ----- -0.139 ----- -0.303 -0.345 ----- RESID 251 (Y): -0.944 -0.312 0.056 0.720 -0.908 -0.065 RESID 252 (D): 0.276 -0.184 ----- -1.373 -0.899 -0.304 RESID 253 (K): 3.491 0.124 0.171 -1.740 ----- 0.061 RESID 254 (T): -0.166 0.216 -0.029 -0.356 0.872 0.103 RESID 255 (A): 0.166 -0.529 0.163 0.375 0.053 -0.258 RESID 256 (L): 0.191 -0.101 -0.105 -0.879 0.730 0.786 RESID 257 (A): 1.985 -0.585 0.153 -0.047 0.024 0.321 RESID 258 (L): -5.972 0.136 ----- -0.752 1.153 -0.334 RESID 259 (E): 2.491 0.001 0.223 -1.315 ----- 0.390 RESID 260 (V): 1.800 -1.103 0.342 1.632 -0.644 0.553 RESID 261 (G): -0.235 ----- 2.606 -0.605 ----- -0.108 RESID 262 (D): 1.750 -0.550 0.932 2.738 -1.368 0.429 RESID 263 (I): -0.040 -0.040 -0.815 -0.110 -1.317 -0.112 RESID 264 (V): -0.513 0.211 0.594 -2.834 2.471 0.137 RESID 265 (K): -2.407 -0.040 0.552 0.040 0.682 -0.016 RESID 266 (V): 1.318 -0.086 1.252 2.596 -3.994 0.206 RESID 267 (T): -3.946 -0.171 0.946 -1.097 -1.083 0.795 RESID 268 (R): -2.162 -0.421 ----- 2.093 2.623 0.068 RESID 269 (M): 1.967 ----- -0.869 ----- ----- 0.050 RESID 270 (N): -3.755 -0.502 -2.996 1.525 -0.483 -1.849 RESID 271 (I): 10.082 -0.070 ----- 1.771 0.381 0.302 RESID 272 (N): ----- -0.172 -0.169 -1.091 -2.125 ----- RESID 273 (G): 0.217 ----- 0.383 0.368 ----- 0.049 RESID 274 (Q): -0.987 -0.042 -0.504 -0.508 4.635 0.091 RESID 275 (W): 1.076 0.037 -3.342 0.956 1.379 0.813 RESID 276 (E): -2.596 0.416 0.566 -1.359 2.653 0.252 RESID 277 (G): -2.341 ----- -2.053 2.639 ----- 0.163 RESID 278 (E): -7.463 0.808 0.878 -1.612 3.620 0.614 RESID 279 (V): -0.587 0.192 -1.265 -1.521 0.771 0.732 RESID 280 (N): 6.068 -0.498 -0.880 -6.796 0.383 0.802 RESID 281 (G): -3.464 ----- 0.378 -0.368 ----- 0.763 RESID 282 (R): 3.421 0.063 0.440 -0.416 -0.867 0.245 RESID 283 (K): -5.586 0.058 ----- -0.865 1.514 -0.001 RESID 284 (G): ----- ----- 0.603 1.027 ----- ----- RESID 285 (L): -1.519 0.097 2.231 -0.378 1.226 0.031 RESID 286 (F): -0.246 -0.558 ----- 3.200 0.400 0.770 RESID 287 (P): ----- -0.236 ----- 0.515 0.442 ----- RESID 288 (F): ----- ----- -0.117 -0.182 -2.551 ----- RESID 289 (T): -3.664 -0.345 1.378 -1.498 1.203 -1.049 RESID 290 (H): 1.759 -0.482 1.770 1.283 -2.124 -0.120 RESID 291 (V): -2.334 0.279 -1.367 -1.067 0.446 0.391 RESID 292 (K): -1.957 0.050 0.848 0.035 -0.889 0.247 RESID 293 (I): 4.596 0.192 -1.263 1.170 1.558 0.231 RESID 294 (F): -0.568 -0.088 2.085 0.521 0.254 0.349 RESID 295 (D): 3.887 0.282 ----- -0.692 0.005 -0.030 RESID 296 (P): ----- 0.179 0.018 -1.575 -0.032 ----- RESID 297 (Q): 5.500 0.006 ----- 0.837 0.223 0.193 RESID 299 (P): ----- ----- 0.805 0.008 -0.591 ----- RESID 300 (D): 0.850 ----- -0.706 -1.092 -0.312 0.303 RESID 301 (E): 3.537 ----- ----- -2.180 1.007 -0.889 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 232 Average Difference: 0.171 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 198 Average Difference: -0.011 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 211 Average Difference: -0.136 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 2.093 ppm Count: 267 Average Difference: 0.318 +/- 2.072 ppm DATA CS_STAT_INFO CB RMS: 1.988 ppm Count: 242 Average Difference: -0.416 +/- 1.948 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 231 Average Difference: -0.131 +/- 0.538 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.541 -0.020 RESID 2 (S): CA 58.326 58.326 58.871 -0.545 RESID 2 (S): CB 64.062 64.062 63.928 0.134 RESID 3 (S): HA 4.465 4.465 4.078 0.387 RESID 3 (S): C 173.887 173.887 173.631 0.256 RESID 3 (S): CA 58.374 58.374 60.213 -1.839 RESID 3 (S): CB 63.920 63.920 62.382 1.538 RESID 4 (A): N 124.755 124.755 126.293 -1.538 RESID 4 (A): HA 4.547 4.547 4.495 0.052 RESID 4 (A): CA 52.737 52.737 52.747 -0.010 RESID 4 (A): CB 19.636 19.636 19.058 0.578 RESID 4 (A): H 8.244 8.244 8.007 0.237 RESID 5 (R): N 120.383 120.383 127.396 -7.013 RESID 5 (R): HA 4.524 4.524 4.756 -0.232 RESID 5 (R): C 175.611 175.611 174.481 1.130 RESID 5 (R): CA 56.082 56.082 55.216 0.866 RESID 5 (R): CB 30.695 30.695 31.265 -0.570 RESID 5 (R): H 8.727 8.727 8.854 -0.127 RESID 6 (F): N 115.159 115.159 119.528 -4.369 RESID 6 (F): HA 4.786 4.786 4.759 0.027 RESID 6 (F): C 172.076 172.076 173.710 -1.634 RESID 6 (F): CA 56.640 56.640 56.551 0.089 RESID 6 (F): CB 40.378 40.378 40.564 -0.186 RESID 6 (F): H 7.536 7.536 7.922 -0.386 RESID 7 (D): N 121.846 121.846 122.671 -0.825 RESID 7 (D): HA 4.846 4.846 4.682 0.164 RESID 7 (D): CA 52.327 52.327 54.576 -2.249 RESID 7 (D): CB 41.298 41.298 41.065 0.233 RESID 7 (D): H 9.062 9.062 8.730 0.332 RESID 8 (S): HA 3.950 3.950 4.482 -0.532 RESID 8 (S): C 174.705 174.705 173.717 0.988 RESID 8 (S): CA 61.937 61.937 59.020 2.917 RESID 8 (S): CB 62.260 62.260 61.949 0.311 RESID 9 (S): N 114.373 114.373 114.867 -0.494 RESID 9 (S): HA 4.529 4.529 4.815 -0.286 RESID 9 (S): C 175.089 175.089 172.911 2.178 RESID 9 (S): CA 59.851 59.851 59.337 0.514 RESID 9 (S): CB 64.246 64.246 65.640 -1.394 RESID 9 (S): H 8.722 8.722 8.672 0.050 RESID 10 (D): N 121.818 121.818 123.085 -1.267 RESID 10 (D): HA 4.730 4.730 4.576 0.154 RESID 10 (D): C 174.455 174.455 177.326 -2.871 RESID 10 (D): CA 52.432 52.432 54.218 -1.786 RESID 10 (D): CB 39.607 39.607 41.560 -1.953 RESID 10 (D): H 7.600 7.600 7.854 -0.254 RESID 11 (R): N 125.238 125.238 126.110 -0.872 RESID 11 (R): HA 1.936 1.936 2.921 -0.985 RESID 11 (R): C 176.916 176.916 177.382 -0.466 RESID 11 (R): CA 57.451 57.451 58.071 -0.620 RESID 11 (R): CB 43.014 43.014 29.375 13.639 RESID 11 (R): H 7.739 7.739 8.276 -0.537 RESID 12 (S): N 112.065 112.065 112.481 -0.416 RESID 12 (S): HA 4.695 4.695 4.176 0.519 RESID 12 (S): C 175.092 175.092 174.040 1.052 RESID 12 (S): CA 60.785 60.785 60.027 0.758 RESID 12 (S): CB 62.889 62.889 62.804 0.085 RESID 12 (S): H 7.888 7.888 8.020 -0.132 RESID 13 (A): N 122.249 122.249 122.587 -0.338 RESID 13 (A): HA 4.216 4.216 4.333 -0.117 RESID 13 (A): C 178.069 178.069 177.342 0.727 RESID 13 (A): CA 53.562 53.562 53.782 -0.220 RESID 13 (A): CB 19.339 19.339 19.774 -0.435 RESID 13 (A): H 7.418 7.418 7.577 -0.159 RESID 14 (W): N 107.433 107.433 111.730 -4.297 RESID 14 (W): HA 4.785 4.785 4.642 0.143 RESID 14 (W): C 175.286 175.286 175.732 -0.446 RESID 14 (W): CA 55.212 55.212 54.988 0.224 RESID 14 (W): CB 32.776 32.776 31.081 1.695 RESID 14 (W): H 6.273 6.273 6.788 -0.515 RESID 15 (Y): N 122.315 122.315 124.384 -2.069 RESID 15 (Y): HA 5.436 5.436 5.103 0.333 RESID 15 (Y): C 175.325 175.325 175.218 0.107 RESID 15 (Y): CA 56.609 56.609 57.713 -1.104 RESID 15 (Y): CB 36.940 36.940 38.975 -2.035 RESID 15 (Y): H 8.221 8.221 7.843 0.378 RESID 16 (M): N 126.031 126.031 125.925 0.106 RESID 16 (M): HA 4.462 4.462 4.410 0.052 RESID 16 (M): CA 53.046 53.046 53.244 -0.198 RESID 16 (M): CB 41.114 41.114 31.870 9.243 RESID 16 (M): H 8.989 8.989 8.771 0.218 RESID 17 (G): CA 45.803 45.803 45.452 0.351 RESID 18 (P): HA 4.675 4.675 4.415 0.260 RESID 18 (P): C 175.943 175.943 175.421 0.522 RESID 18 (P): CA 63.647 63.647 63.552 0.095 RESID 18 (P): CB 29.276 29.276 30.111 -0.835 RESID 19 (V): N 126.159 126.159 122.105 4.054 RESID 19 (V): HA 4.011 4.011 4.482 -0.471 RESID 19 (V): C 175.812 175.812 174.824 0.988 RESID 19 (V): CA 62.355 62.355 60.186 2.169 RESID 19 (V): CB 33.468 33.468 35.969 -2.501 RESID 19 (V): H 7.851 7.851 7.785 0.066 RESID 20 (S): N 123.950 123.950 118.546 5.404 RESID 20 (S): HA 4.453 4.453 4.977 -0.524 RESID 20 (S): CA 57.631 57.631 56.657 0.974 RESID 20 (S): CB 65.951 65.951 66.129 -0.178 RESID 20 (S): H 8.800 8.800 8.099 0.701 RESID 21 (R): N 123.461 123.461 121.650 1.811 RESID 21 (R): HA 3.489 3.489 4.019 -0.530 RESID 21 (R): C 178.164 178.164 178.858 -0.694 RESID 21 (R): CA 60.025 60.025 59.969 0.056 RESID 21 (R): CB 30.334 30.334 29.271 1.063 RESID 21 (R): H 9.307 9.307 8.900 0.407 RESID 22 (Q): N 116.591 116.591 116.761 -0.170 RESID 22 (Q): HA 4.008 4.008 4.162 -0.154 RESID 22 (Q): CA 59.095 59.095 58.618 0.477 RESID 22 (Q): CB 29.249 29.249 28.083 1.166 RESID 22 (Q): H 8.394 8.394 8.753 -0.359 RESID 23 (E): N 122.191 122.191 121.068 1.123 RESID 23 (E): HA 4.037 4.037 4.042 -0.005 RESID 23 (E): C 178.986 178.986 178.825 0.161 RESID 23 (E): CA 59.081 59.081 58.812 0.269 RESID 23 (E): CB 31.896 31.896 29.578 2.318 RESID 23 (E): H 8.106 8.106 7.585 0.521 RESID 24 (A): N 121.964 121.964 121.385 0.579 RESID 24 (A): HA 3.762 3.762 3.980 -0.218 RESID 24 (A): C 178.653 178.653 179.755 -1.102 RESID 24 (A): CA 55.480 55.480 54.940 0.540 RESID 24 (A): CB 18.049 18.049 18.286 -0.237 RESID 24 (A): H 8.732 8.732 8.234 0.498 RESID 25 (Q): N 116.229 116.229 118.962 -2.733 RESID 25 (Q): HA 3.950 3.950 3.984 -0.034 RESID 25 (Q): C 177.442 177.442 178.054 -0.612 RESID 25 (Q): CA 59.651 59.651 58.932 0.719 RESID 25 (Q): CB 29.308 29.308 28.349 0.959 RESID 25 (Q): H 8.391 8.391 8.248 0.143 RESID 26 (T): N 115.105 115.105 113.498 1.607 RESID 26 (T): HA 3.920 3.920 4.142 -0.222 RESID 26 (T): C 176.835 176.835 176.056 0.779 RESID 26 (T): CA 66.335 66.335 63.433 2.902 RESID 26 (T): CB 68.876 68.876 68.140 0.736 RESID 26 (T): H 8.223 8.223 7.568 0.655 RESID 27 (R): N 119.096 119.096 118.932 0.164 RESID 27 (R): HA 4.047 4.047 4.221 -0.174 RESID 27 (R): C 177.245 177.245 177.049 0.196 RESID 27 (R): CA 58.528 58.528 57.041 1.487 RESID 27 (R): CB 30.184 30.184 30.214 -0.030 RESID 27 (R): H 8.093 8.093 7.661 0.432 RESID 28 (L): N 114.602 114.602 116.261 -1.659 RESID 28 (L): HA 4.325 4.325 4.513 -0.188 RESID 28 (L): C 177.197 177.197 175.779 1.418 RESID 28 (L): CA 55.143 55.143 54.471 0.672 RESID 28 (L): CB 44.902 44.902 43.181 1.721 RESID 28 (L): H 7.438 7.438 7.795 -0.357 RESID 29 (Q): N 121.312 121.312 121.311 0.001 RESID 29 (Q): HA 3.856 3.856 4.167 -0.311 RESID 29 (Q): C 178.048 178.048 176.904 1.144 RESID 29 (Q): CA 57.691 57.691 56.309 1.382 RESID 29 (Q): CB 27.293 27.293 28.059 -0.766 RESID 29 (Q): H 8.250 8.250 8.240 0.010 RESID 30 (G): N 116.768 116.768 116.180 0.588 RESID 30 (G): C 174.914 174.914 174.634 0.280 RESID 30 (G): CA 45.491 45.491 46.072 -0.581 RESID 30 (G): H 9.135 9.135 8.749 0.386 RESID 31 (Q): N 117.979 117.979 120.007 -2.028 RESID 31 (Q): HA 4.329 4.329 4.173 0.156 RESID 31 (Q): C 177.174 177.174 176.503 0.671 RESID 31 (Q): CA 53.910 53.910 58.042 -4.132 RESID 31 (Q): CB 29.574 29.574 29.403 0.171 RESID 31 (Q): H 7.695 7.695 7.722 -0.027 RESID 32 (R): N 123.918 123.918 113.369 10.549 RESID 32 (R): HA 3.940 3.940 4.270 -0.330 RESID 32 (R): C 175.810 175.810 175.371 0.439 RESID 32 (R): CA 56.770 56.770 55.396 1.374 RESID 32 (R): CB 30.074 30.074 32.739 -2.665 RESID 32 (R): H 8.955 8.955 8.024 0.931 RESID 33 (H): N 122.248 122.248 116.885 5.363 RESID 33 (H): HA 4.627 4.627 4.128 0.499 RESID 33 (H): C 177.089 177.089 176.237 0.852 RESID 33 (H): CA 55.858 55.858 56.408 -0.550 RESID 33 (H): CB 28.648 28.648 29.099 -0.451 RESID 33 (H): H 8.302 8.302 7.815 0.487 RESID 34 (G): N 109.518 109.518 104.360 5.158 RESID 34 (G): C 176.730 176.730 173.947 2.783 RESID 34 (G): CA 45.967 45.967 45.691 0.276 RESID 34 (G): H 9.496 9.496 8.791 0.705 RESID 35 (M): N 125.193 125.193 121.577 3.616 RESID 35 (M): HA 5.750 5.750 5.768 -0.018 RESID 35 (M): C 174.388 174.388 175.390 -1.002 RESID 35 (M): CA 55.762 55.762 55.678 0.084 RESID 35 (M): CB 32.706 32.706 34.196 -1.490 RESID 35 (M): H 8.359 8.359 7.470 0.889 RESID 36 (F): N 123.311 123.311 116.834 6.477 RESID 36 (F): HA 5.985 5.985 5.773 0.212 RESID 36 (F): C 172.140 172.140 172.992 -0.852 RESID 36 (F): CA 55.755 55.755 55.218 0.537 RESID 36 (F): CB 45.197 45.197 42.810 2.387 RESID 36 (F): H 8.261 8.261 7.991 0.270 RESID 37 (L): N 114.652 114.652 116.498 -1.846 RESID 37 (L): HA 4.489 4.489 5.101 -0.612 RESID 37 (L): C 174.033 174.033 174.822 -0.789 RESID 37 (L): CA 55.382 55.382 54.496 0.886 RESID 37 (L): CB 44.791 44.791 45.479 -0.688 RESID 37 (L): H 9.292 9.292 9.227 0.065 RESID 38 (V): N 121.009 121.009 123.367 -2.358 RESID 38 (V): HA 5.504 5.504 4.932 0.572 RESID 38 (V): C 173.581 173.581 175.354 -1.773 RESID 38 (V): CA 61.316 61.316 61.848 -0.532 RESID 38 (V): CB 33.302 33.302 33.651 -0.349 RESID 38 (V): H 8.991 8.991 8.572 0.419 RESID 39 (R): N 124.863 124.863 126.760 -1.897 RESID 39 (R): HA 5.444 5.444 5.032 0.412 RESID 39 (R): C 175.772 175.772 174.809 0.963 RESID 39 (R): CA 52.558 52.558 53.286 -0.729 RESID 39 (R): CB 34.980 34.980 33.315 1.665 RESID 39 (R): H 9.569 9.569 8.379 1.190 RESID 40 (D): N 122.330 122.330 120.365 1.965 RESID 40 (D): HA 4.785 4.785 4.918 -0.133 RESID 40 (D): C 176.332 176.332 176.019 0.313 RESID 40 (D): CA 55.334 55.334 55.531 -0.197 RESID 40 (D): CB 40.650 40.650 41.955 -1.304 RESID 40 (D): H 8.413 8.413 8.521 -0.108 RESID 41 (S): N 114.363 114.363 119.233 -4.870 RESID 41 (S): HA 4.506 4.506 4.455 0.051 RESID 41 (S): CA 57.525 57.525 57.771 -0.246 RESID 41 (S): CB 63.706 63.706 63.858 -0.152 RESID 41 (S): H 7.791 7.791 8.175 -0.384 RESID 42 (S): N 126.932 126.932 118.539 8.393 RESID 42 (S): HA 4.410 4.410 4.774 -0.364 RESID 42 (S): CA 60.362 60.362 58.771 1.591 RESID 42 (S): CB 63.707 63.707 63.673 0.034 RESID 42 (S): H 10.519 10.519 8.662 1.857 RESID 43 (T): HA 4.097 4.097 4.418 -0.321 RESID 43 (T): CA 64.722 64.722 62.943 1.779 RESID 43 (T): CB 69.439 69.439 69.725 -0.286 RESID 44 (C): HA 5.100 5.100 4.802 0.298 RESID 44 (C): CA 51.779 51.779 54.888 -3.109 RESID 44 (C): CB 41.314 41.314 28.339 12.975 RESID 45 (P): HA 4.278 4.278 4.212 0.066 RESID 45 (P): C 178.127 178.127 177.588 0.539 RESID 45 (P): CA 64.151 64.151 64.183 -0.032 RESID 45 (P): CB 31.596 31.596 31.090 0.506 RESID 46 (G): N 114.947 114.947 113.830 1.117 RESID 46 (G): C 174.701 174.701 173.702 0.999 RESID 46 (G): CA 45.225 45.225 44.807 0.418 RESID 46 (G): H 8.812 8.812 8.792 0.020 RESID 47 (D): N 120.862 120.862 121.952 -1.090 RESID 47 (D): HA 5.235 5.235 4.935 0.300 RESID 47 (D): C 176.480 176.480 175.148 1.332 RESID 47 (D): CA 53.591 53.591 53.672 -0.082 RESID 47 (D): CB 41.707 41.707 42.263 -0.556 RESID 47 (D): H 7.997 7.997 7.638 0.359 RESID 48 (Y): N 118.473 118.473 116.152 2.321 RESID 48 (Y): HA 5.431 5.431 5.312 0.119 RESID 48 (Y): C 173.783 173.783 175.637 -1.854 RESID 48 (Y): CA 56.891 56.891 56.496 0.395 RESID 48 (Y): CB 43.274 43.274 43.309 -0.035 RESID 48 (Y): H 8.892 8.892 9.149 -0.257 RESID 49 (V): N 119.105 119.105 119.113 -0.008 RESID 49 (V): HA 4.800 4.800 4.557 0.243 RESID 49 (V): C 174.397 174.397 174.583 -0.186 RESID 49 (V): CA 61.439 61.439 61.928 -0.489 RESID 49 (V): CB 35.388 35.388 34.675 0.713 RESID 49 (V): H 9.661 9.661 8.566 1.095 RESID 50 (L): N 129.599 129.599 131.217 -1.618 RESID 50 (L): HA 5.033 5.033 5.158 -0.125 RESID 50 (L): C 175.001 175.001 175.246 -0.245 RESID 50 (L): CA 53.352 53.352 53.781 -0.428 RESID 50 (L): CB 44.062 44.062 42.554 1.508 RESID 50 (L): H 9.405 9.405 9.309 0.096 RESID 51 (S): N 126.895 126.895 124.235 2.660 RESID 51 (S): HA 5.731 5.731 5.014 0.717 RESID 51 (S): C 173.094 173.094 173.547 -0.453 RESID 51 (S): CA 58.834 58.834 57.683 1.151 RESID 51 (S): CB 64.977 64.977 64.121 0.856 RESID 51 (S): H 9.094 9.094 9.398 -0.304 RESID 52 (V): N 121.777 121.777 125.450 -3.673 RESID 52 (V): HA 5.066 5.066 4.602 0.464 RESID 52 (V): C 174.573 174.573 174.849 -0.276 RESID 52 (V): CA 59.535 59.535 60.715 -1.180 RESID 52 (V): CB 36.834 36.834 35.606 1.228 RESID 52 (V): H 8.816 8.816 8.835 -0.019 RESID 53 (S): N 120.489 120.489 121.647 -1.158 RESID 53 (S): HA 4.811 4.811 5.202 -0.391 RESID 53 (S): C 174.065 174.065 173.265 0.800 RESID 53 (S): CA 57.496 57.496 57.668 -0.172 RESID 53 (S): CB 62.623 62.623 63.708 -1.085 RESID 53 (S): H 8.780 8.780 9.062 -0.282 RESID 54 (E): N 132.020 132.020 126.800 5.220 RESID 54 (E): HA 4.250 4.250 3.960 0.290 RESID 54 (E): C 175.387 175.387 174.578 0.809 RESID 54 (E): CA 56.999 56.999 55.870 1.129 RESID 54 (E): CB 32.556 32.556 32.088 0.468 RESID 54 (E): H 8.472 8.472 7.958 0.514 RESID 55 (N): N 126.517 126.517 120.063 6.454 RESID 55 (N): HA 4.220 4.220 4.322 -0.102 RESID 55 (N): C 174.546 174.546 174.546 0.000 RESID 55 (N): CA 54.770 54.770 54.453 0.317 RESID 55 (N): CB 37.314 37.314 37.713 -0.399 RESID 55 (N): H 8.853 8.853 8.865 -0.012 RESID 56 (S): N 112.009 112.009 107.113 4.896 RESID 56 (S): HA 4.334 4.334 4.418 -0.084 RESID 56 (S): C 173.354 173.354 174.503 -1.149 RESID 56 (S): CA 59.966 59.966 61.909 -1.943 RESID 56 (S): CB 62.242 62.242 62.500 -0.258 RESID 56 (S): H 10.418 10.418 8.394 2.024 RESID 57 (R): N 121.764 121.764 116.853 4.911 RESID 57 (R): HA 5.167 5.167 4.660 0.507 RESID 57 (R): C 174.983 174.983 174.790 0.193 RESID 57 (R): CA 54.550 54.550 56.814 -2.264 RESID 57 (R): CB 31.886 31.886 32.021 -0.135 RESID 57 (R): H 8.097 8.097 7.790 0.307 RESID 58 (V): N 121.866 121.866 118.872 2.994 RESID 58 (V): HA 4.768 4.768 5.020 -0.252 RESID 58 (V): C 175.388 175.388 174.143 1.245 RESID 58 (V): CA 61.818 61.818 60.498 1.319 RESID 58 (V): CB 34.135 34.135 35.095 -0.960 RESID 58 (V): H 8.081 8.081 7.624 0.457 RESID 59 (S): N 124.445 124.445 121.538 2.907 RESID 59 (S): HA 4.462 4.462 4.556 -0.094 RESID 59 (S): C 172.185 172.185 173.209 -1.024 RESID 59 (S): CA 56.629 56.629 56.628 0.001 RESID 59 (S): CB 66.218 66.218 63.657 2.561 RESID 59 (S): H 9.082 9.082 8.794 0.288 RESID 60 (H): N 121.224 121.224 126.000 -4.776 RESID 60 (H): HA 4.885 4.885 4.722 0.163 RESID 60 (H): C 174.674 174.674 174.280 0.394 RESID 60 (H): CA 54.900 54.900 55.587 -0.686 RESID 60 (H): CB 32.331 32.331 30.262 2.069 RESID 60 (H): H 8.331 8.331 8.567 -0.236 RESID 61 (Y): N 124.780 124.780 124.431 0.349 RESID 61 (Y): HA 4.655 4.655 4.764 -0.109 RESID 61 (Y): CA 57.409 57.409 56.251 1.158 RESID 61 (Y): CB 39.785 39.785 39.443 0.342 RESID 61 (Y): H 9.273 9.273 9.338 -0.065 RESID 62 (I): HA 4.298 4.298 4.303 -0.005 RESID 62 (I): C 174.817 174.817 175.193 -0.376 RESID 62 (I): CA 61.908 61.908 61.776 0.132 RESID 62 (I): CB 38.321 38.321 39.081 -0.760 RESID 63 (I): N 128.552 128.552 127.784 0.768 RESID 63 (I): HA 4.788 4.788 4.847 -0.059 RESID 63 (I): C 175.982 175.982 175.001 0.981 RESID 63 (I): CA 59.629 59.629 59.788 -0.158 RESID 63 (I): CB 39.747 39.747 38.918 0.829 RESID 63 (I): H 9.155 9.155 8.859 0.296 RESID 64 (N): N 123.240 123.240 126.957 -3.717 RESID 64 (N): HA 4.857 4.857 5.236 -0.379 RESID 64 (N): C 175.324 175.324 174.118 1.206 RESID 64 (N): CA 53.736 53.736 53.511 0.225 RESID 64 (N): CB 41.531 41.531 40.061 1.470 RESID 64 (N): H 9.379 9.379 9.098 0.281 RESID 65 (S): N 121.157 121.157 117.464 3.693 RESID 65 (S): HA 4.548 4.548 4.666 -0.118 RESID 65 (S): C 174.328 174.328 174.722 -0.394 RESID 65 (S): CA 58.306 58.306 58.437 -0.131 RESID 65 (S): CB 62.878 62.878 63.444 -0.566 RESID 65 (S): H 9.195 9.195 9.274 -0.079 RESID 66 (L): N 127.417 127.417 129.629 -2.212 RESID 66 (L): HA 4.605 4.605 4.639 -0.034 RESID 66 (L): CA 52.888 52.888 52.558 0.330 RESID 66 (L): CB 41.799 41.799 41.842 -0.043 RESID 66 (L): H 8.143 8.143 8.625 -0.482 RESID 68 (N): HA 4.386 4.386 4.636 -0.250 RESID 68 (N): C 174.487 174.487 174.903 -0.416 RESID 68 (N): CA 53.365 53.365 52.935 0.430 RESID 68 (N): CB 36.778 36.778 38.428 -1.650 RESID 69 (R): N 111.329 111.329 114.463 -3.134 RESID 69 (R): HA 3.876 3.876 3.759 0.117 RESID 69 (R): CA 57.393 57.393 57.259 0.134 RESID 69 (R): CB 26.665 26.665 27.041 -0.376 RESID 69 (R): H 8.191 8.191 7.945 0.246 RESID 70 (R): N 116.120 116.120 116.441 -0.321 RESID 70 (R): HA 4.556 4.556 4.637 -0.081 RESID 70 (R): C 174.882 174.882 174.322 0.560 RESID 70 (R): CA 55.509 55.509 53.679 1.830 RESID 70 (R): CB 31.771 31.771 33.547 -1.776 RESID 70 (R): H 6.667 6.667 7.231 -0.564 RESID 71 (F): N 116.313 116.313 116.836 -0.523 RESID 71 (F): HA 5.540 5.540 5.734 -0.194 RESID 71 (F): C 174.391 174.391 174.723 -0.332 RESID 71 (F): CA 57.528 57.528 56.244 1.284 RESID 71 (F): CB 44.115 44.115 43.664 0.451 RESID 71 (F): H 8.700 8.700 8.269 0.431 RESID 72 (K): N 122.770 122.770 121.979 0.791 RESID 72 (K): HA 5.483 5.483 5.117 0.366 RESID 72 (K): C 173.923 173.923 175.403 -1.480 RESID 72 (K): CA 54.855 54.855 55.114 -0.259 RESID 72 (K): CB 37.710 37.710 35.329 2.381 RESID 72 (K): H 9.138 9.138 8.898 0.240 RESID 73 (I): N 124.576 124.576 127.773 -3.197 RESID 73 (I): HA 4.955 4.955 4.946 0.009 RESID 73 (I): C 175.728 175.728 176.281 -0.553 RESID 73 (I): CA 58.935 58.935 59.963 -1.028 RESID 73 (I): CB 40.965 40.965 38.639 2.326 RESID 73 (I): H 8.826 8.826 8.551 0.275 RESID 74 (G): N 118.718 118.718 118.677 0.041 RESID 74 (G): C 174.436 174.436 174.824 -0.388 RESID 74 (G): CA 47.401 47.401 45.623 1.778 RESID 74 (G): H 9.317 9.317 9.126 0.191 RESID 75 (D): N 125.691 125.691 120.604 5.087 RESID 75 (D): HA 4.713 4.713 4.145 0.568 RESID 75 (D): C 175.841 175.841 175.829 0.012 RESID 75 (D): CA 53.815 53.815 56.953 -3.138 RESID 75 (D): CB 41.288 41.288 40.125 1.163 RESID 75 (D): H 8.665 8.665 8.909 -0.244 RESID 76 (Q): N 120.368 120.368 120.756 -0.388 RESID 76 (Q): C 173.630 173.630 175.097 -1.467 RESID 76 (Q): CA 54.254 54.254 56.251 -1.997 RESID 76 (Q): CB 31.248 31.248 29.489 1.758 RESID 76 (Q): H 8.289 8.289 7.887 0.402 RESID 77 (E): N 120.435 120.435 120.654 -0.219 RESID 77 (E): C 175.484 175.484 175.722 -0.238 RESID 77 (E): CA 54.203 54.203 55.976 -1.773 RESID 77 (E): CB 33.141 33.141 30.567 2.574 RESID 77 (E): H 7.732 7.732 8.282 -0.550 RESID 78 (F): N 117.911 117.911 122.271 -4.360 RESID 78 (F): HA 4.659 4.659 4.714 -0.055 RESID 78 (F): C 175.673 175.673 175.196 0.477 RESID 78 (F): CA 57.160 57.160 57.226 -0.066 RESID 78 (F): CB 45.405 45.405 41.553 3.852 RESID 78 (F): H 9.235 9.235 8.258 0.977 RESID 79 (D): N 119.296 119.296 119.088 0.208 RESID 79 (D): HA 4.462 4.462 4.479 -0.017 RESID 79 (D): C 174.482 174.482 175.433 -0.951 RESID 79 (D): CA 56.629 56.629 57.192 -0.563 RESID 79 (D): CB 41.697 41.697 41.291 0.406 RESID 79 (D): H 9.187 9.187 8.705 0.482 RESID 80 (H): N 107.631 107.631 111.582 -3.951 RESID 80 (H): HA 5.022 5.022 5.080 -0.058 RESID 80 (H): C 174.626 174.626 175.401 -0.775 RESID 80 (H): CA 54.223 54.223 55.216 -0.993 RESID 80 (H): CB 32.205 32.205 30.892 1.313 RESID 80 (H): H 7.200 7.200 7.568 -0.368 RESID 81 (L): N 120.710 120.710 120.962 -0.252 RESID 81 (L): HA 3.804 3.804 4.088 -0.284 RESID 81 (L): CA 58.709 58.709 60.228 -1.519 RESID 81 (L): CB 39.646 39.646 39.965 -0.319 RESID 81 (L): H 8.886 8.886 9.006 -0.120 RESID 82 (P): HA 4.020 4.020 4.217 -0.197 RESID 82 (P): C 175.619 175.619 176.423 -0.804 RESID 82 (P): CA 67.025 67.025 64.466 2.559 RESID 82 (P): CB 30.962 30.962 30.925 0.037 RESID 83 (A): N 124.281 124.281 118.919 5.362 RESID 83 (A): HA 4.019 4.019 4.302 -0.283 RESID 83 (A): C 179.709 179.709 178.312 1.397 RESID 83 (A): CA 54.985 54.985 53.356 1.629 RESID 83 (A): CB 18.425 18.425 19.937 -1.512 RESID 83 (A): H 8.527 8.527 7.681 0.846 RESID 84 (L): N 122.960 122.960 117.654 5.306 RESID 84 (L): HA 1.917 1.917 3.054 -1.137 RESID 84 (L): C 177.652 177.652 178.297 -0.645 RESID 84 (L): CA 58.261 58.261 57.095 1.166 RESID 84 (L): CB 42.544 42.544 41.058 1.486 RESID 84 (L): H 6.982 6.982 7.547 -0.565 RESID 85 (L): N 117.940 117.940 118.550 -0.610 RESID 85 (L): HA 3.463 3.463 3.800 -0.337 RESID 85 (L): C 178.809 178.809 178.542 0.267 RESID 85 (L): CA 57.522 57.522 57.237 0.285 RESID 85 (L): CB 41.242 41.242 41.215 0.027 RESID 85 (L): H 7.773 7.773 7.416 0.357 RESID 86 (E): N 115.762 115.762 117.269 -1.507 RESID 86 (E): HA 3.540 3.540 4.024 -0.484 RESID 86 (E): C 180.228 180.228 177.794 2.434 RESID 86 (E): CA 58.943 58.943 57.792 1.151 RESID 86 (E): CB 29.561 29.561 29.413 0.148 RESID 86 (E): H 8.300 8.300 7.470 0.830 RESID 87 (F): N 121.135 121.135 119.560 1.575 RESID 87 (F): HA 4.122 4.122 4.334 -0.212 RESID 87 (F): C 179.497 179.497 176.350 3.147 RESID 87 (F): CA 62.090 62.090 59.521 2.569 RESID 87 (F): CB 40.103 40.103 39.871 0.232 RESID 87 (F): H 7.717 7.717 7.299 0.418 RESID 88 (Y): N 116.579 116.579 117.615 -1.036 RESID 88 (Y): HA 4.933 4.933 4.395 0.538 RESID 88 (Y): C 174.799 174.799 176.107 -1.308 RESID 88 (Y): CA 61.333 61.333 57.399 3.934 RESID 88 (Y): CB 36.539 36.539 37.221 -0.681 RESID 88 (Y): H 7.478 7.478 7.267 0.211 RESID 89 (K): N 117.737 117.737 119.520 -1.783 RESID 89 (K): HA 4.466 4.466 4.111 0.355 RESID 89 (K): C 178.417 178.417 176.623 1.794 RESID 89 (K): CA 59.486 59.486 57.897 1.589 RESID 89 (K): CB 34.523 34.523 32.334 2.189 RESID 89 (K): H 7.505 7.505 7.508 -0.003 RESID 90 (I): N 110.972 110.972 110.909 0.063 RESID 90 (I): HA 4.181 4.181 4.205 -0.024 RESID 90 (I): C 174.571 174.571 176.012 -1.441 RESID 90 (I): CA 60.516 60.516 61.343 -0.827 RESID 90 (I): CB 39.979 39.979 38.524 1.455 RESID 90 (I): H 6.710 6.710 7.045 -0.335 RESID 91 (H): N 119.479 119.479 120.640 -1.161 RESID 91 (H): HA 4.357 4.357 4.264 0.093 RESID 91 (H): C 172.751 172.751 175.096 -2.345 RESID 91 (H): CA 55.066 55.066 57.609 -2.543 RESID 91 (H): CB 29.756 29.756 30.922 -1.166 RESID 91 (H): H 7.460 7.460 7.496 -0.036 RESID 92 (Y): N 117.642 117.642 116.060 1.582 RESID 92 (Y): HA 4.131 4.131 4.255 -0.124 RESID 92 (Y): C 177.348 177.348 175.967 1.381 RESID 92 (Y): CA 58.627 58.627 58.341 0.286 RESID 92 (Y): CB 39.481 39.481 35.574 3.907 RESID 92 (Y): H 8.067 8.067 7.514 0.553 RESID 93 (L): N 123.560 123.560 121.177 2.383 RESID 93 (L): HA 4.104 4.104 4.024 0.080 RESID 93 (L): C 175.610 175.610 178.190 -2.580 RESID 93 (L): CA 56.381 56.381 57.542 -1.161 RESID 93 (L): CB 38.896 38.896 42.124 -3.228 RESID 93 (L): H 7.907 7.907 7.921 -0.014 RESID 94 (D): N 118.194 118.194 116.519 1.675 RESID 94 (D): HA 4.940 4.940 4.748 0.192 RESID 94 (D): C 176.123 176.123 175.917 0.206 RESID 94 (D): CA 56.235 56.235 53.096 3.139 RESID 94 (D): CB 42.078 42.078 39.987 2.091 RESID 94 (D): H 8.640 8.640 8.134 0.506 RESID 95 (T): N 105.073 105.073 116.233 -11.160 RESID 95 (T): HA 4.318 4.318 4.035 0.283 RESID 95 (T): C 174.685 174.685 173.241 1.444 RESID 95 (T): CA 60.756 60.756 64.072 -3.316 RESID 95 (T): CB 71.058 71.058 68.636 2.422 RESID 95 (T): H 8.576 8.576 8.327 0.249 RESID 96 (T): N 116.817 116.817 111.182 5.635 RESID 96 (T): HA 5.129 5.129 4.740 0.389 RESID 96 (T): C 172.464 172.464 172.561 -0.097 RESID 96 (T): CA 60.762 60.762 60.227 0.535 RESID 96 (T): CB 71.425 71.425 70.681 0.744 RESID 96 (T): H 8.205 8.205 7.592 0.613 RESID 97 (T): N 114.324 114.324 113.918 0.406 RESID 97 (T): HA 5.128 5.128 4.565 0.563 RESID 97 (T): C 175.480 175.480 174.657 0.823 RESID 97 (T): CA 60.233 60.233 60.058 0.175 RESID 97 (T): CB 70.415 70.415 70.290 0.125 RESID 97 (T): H 7.128 7.128 8.159 -1.031 RESID 98 (L): N 116.674 116.674 122.220 -5.546 RESID 98 (L): HA 4.075 4.075 4.053 0.022 RESID 98 (L): C 177.892 177.892 176.631 1.261 RESID 98 (L): CA 59.597 59.597 54.967 4.630 RESID 98 (L): CB 41.172 41.172 40.332 0.840 RESID 98 (L): H 8.743 8.743 7.798 0.945 RESID 99 (I): N 122.988 122.988 122.529 0.459 RESID 99 (I): HA 4.415 4.415 4.032 0.383 RESID 99 (I): C 175.055 175.055 175.942 -0.887 RESID 99 (I): CA 62.183 62.183 62.151 0.032 RESID 99 (I): CB 40.252 40.252 38.564 1.688 RESID 99 (I): H 8.998 8.998 8.251 0.747 RESID 100 (E): N 114.067 114.067 113.950 0.117 RESID 100 (E): CA 52.910 52.910 53.625 -0.715 RESID 100 (E): CB 31.155 31.155 30.979 0.176 RESID 100 (E): H 7.332 7.332 8.044 -0.712 RESID 101 (P): HA 4.952 4.952 3.618 1.334 RESID 101 (P): C 175.976 175.976 176.183 -0.207 RESID 101 (P): CA 53.312 53.312 61.792 -8.480 RESID 101 (P): CB 31.598 31.598 31.965 -0.367 RESID 102 (A): N 125.968 125.968 126.521 -0.553 RESID 102 (A): HA 4.516 4.516 4.291 0.225 RESID 102 (A): CA 49.852 49.852 50.347 -0.495 RESID 102 (A): CB 17.766 17.766 18.336 -0.570 RESID 102 (A): H 8.232 8.232 8.115 0.117 RESID 103 (P): HA 4.283 4.283 4.423 -0.140 RESID 103 (P): CA 62.435 62.435 63.317 -0.882 RESID 103 (P): CB 32.145 32.145 32.273 -0.128 RESID 104 (R): HA 4.004 4.004 4.355 -0.351 RESID 104 (R): CA 56.660 56.660 57.454 -0.794 RESID 106 (P): C 174.587 174.587 175.766 -1.179 RESID 106 (P): CA 57.867 57.867 62.640 -4.773 RESID 106 (P): CB 31.942 31.942 31.314 0.628 RESID 107 (S): N 121.280 121.280 120.915 0.365 RESID 107 (S): CA 61.772 61.772 57.892 3.881 RESID 107 (S): CB 63.234 63.234 62.869 0.365 RESID 107 (S): H 8.132 8.132 7.563 0.569 RESID 109 (P): C 177.129 177.129 176.594 0.535 RESID 109 (P): CA 62.638 62.638 62.878 -0.240 RESID 109 (P): CB 30.970 30.970 31.896 -0.926 RESID 110 (M): N 120.772 120.772 114.642 6.130 RESID 110 (M): C 176.892 176.892 176.337 0.555 RESID 110 (M): CA 55.310 55.310 58.432 -3.122 RESID 110 (M): CB 32.202 32.202 31.083 1.119 RESID 110 (M): H 8.430 8.430 8.019 0.411 RESID 111 (G): N 110.158 110.158 103.323 6.835 RESID 111 (G): C 177.430 177.430 173.928 3.502 RESID 111 (G): CA 44.951 44.951 45.464 -0.513 RESID 111 (G): H 8.384 8.384 8.457 -0.073 RESID 112 (S): N 116.762 116.762 114.584 2.178 RESID 112 (S): CA 55.948 55.948 58.911 -2.963 RESID 112 (S): CB 62.745 62.745 65.175 -2.430 RESID 112 (S): H 8.161 8.161 7.827 0.334 RESID 113 (V): C 176.083 176.083 174.362 1.721 RESID 114 (S): N 119.151 119.151 118.098 1.053 RESID 114 (S): C 173.638 173.638 173.719 -0.081 RESID 114 (S): CA 58.005 58.005 58.209 -0.204 RESID 114 (S): CB 63.169 63.169 62.110 1.059 RESID 114 (S): H 8.319 8.319 8.357 -0.038 RESID 115 (A): N 126.914 126.914 129.202 -2.288 RESID 115 (A): CA 51.561 51.561 49.282 2.279 RESID 115 (A): CB 17.714 17.714 18.989 -1.275 RESID 115 (A): H 8.197 8.197 7.778 0.419 RESID 119 (P): C 177.065 177.065 176.164 0.901 RESID 120 (T): N 113.976 113.976 114.474 -0.498 RESID 120 (T): C 174.461 174.461 175.172 -0.711 RESID 120 (T): CA 61.215 61.215 62.256 -1.041 RESID 120 (T): CB 69.508 69.508 68.287 1.220 RESID 120 (T): H 8.138 8.138 9.151 -1.013 RESID 121 (A): N 125.859 125.859 123.369 2.490 RESID 121 (A): CA 52.281 52.281 53.858 -1.577 RESID 121 (A): CB 18.623 18.623 17.349 1.274 RESID 121 (A): H 8.272 8.272 8.497 -0.225 RESID 122 (E): C 176.316 176.316 175.199 1.117 RESID 123 (D): N 120.448 120.448 123.403 -2.955 RESID 123 (D): C 175.906 175.906 176.011 -0.105 RESID 123 (D): CA 54.167 54.167 54.136 0.031 RESID 123 (D): CB 40.695 40.695 41.660 -0.965 RESID 123 (D): H 8.181 8.181 8.387 -0.206 RESID 124 (N): N 118.207 118.207 118.488 -0.281 RESID 124 (N): C 174.851 174.851 172.907 1.944 RESID 124 (N): CA 52.771 52.771 53.383 -0.612 RESID 124 (N): CB 38.304 38.304 39.456 -1.152 RESID 124 (N): H 8.307 8.307 8.005 0.302 RESID 125 (L): N 121.311 121.311 121.629 -0.318 RESID 125 (L): C 175.750 175.750 174.861 0.889 RESID 125 (L): CA 54.428 54.428 55.611 -1.183 RESID 125 (L): CB 41.350 41.350 41.046 0.304 RESID 125 (L): H 7.747 7.747 8.558 -0.811 RESID 126 (E): N 122.485 122.485 118.705 3.780 RESID 126 (E): C 174.008 174.008 174.271 -0.263 RESID 126 (E): CA 54.855 54.855 56.200 -1.345 RESID 126 (E): CB 30.472 30.472 31.110 -0.638 RESID 126 (E): H 8.453 8.453 7.957 0.496 RESID 127 (Y): N 122.713 122.713 120.710 2.003 RESID 127 (Y): C 176.859 176.859 174.644 2.215 RESID 127 (Y): CA 56.528 56.528 57.323 -0.795 RESID 127 (Y): CB 40.982 40.982 40.163 0.819 RESID 127 (Y): H 8.469 8.469 8.369 0.100 RESID 128 (V): N 112.432 112.432 123.610 -11.178 RESID 128 (V): C 173.150 173.150 174.478 -1.328 RESID 128 (V): CA 57.940 57.940 60.622 -2.682 RESID 128 (V): CB 34.935 34.935 35.902 -0.967 RESID 128 (V): H 9.078 9.078 8.995 0.083 RESID 129 (R): N 120.373 120.373 121.935 -1.562 RESID 129 (R): C 176.539 176.539 175.035 1.504 RESID 129 (R): CA 52.534 52.534 53.015 -0.481 RESID 129 (R): CB 32.942 32.942 33.327 -0.384 RESID 129 (R): H 9.010 9.010 8.224 0.786 RESID 130 (T): N 116.637 116.637 110.793 5.844 RESID 130 (T): CA 60.618 60.618 60.414 0.204 RESID 130 (T): CB 69.170 69.170 70.890 -1.720 RESID 130 (T): H 9.045 9.045 9.211 -0.166 RESID 131 (L): N 122.910 122.910 122.473 0.437 RESID 131 (L): C 175.269 175.269 177.299 -2.030 RESID 131 (L): CA 55.122 55.122 55.562 -0.440 RESID 131 (L): CB 43.108 43.108 42.633 0.475 RESID 131 (L): H 9.224 9.224 8.495 0.729 RESID 132 (Y): N 112.885 112.885 119.438 -6.553 RESID 132 (Y): C 173.818 173.818 175.707 -1.889 RESID 132 (Y): CA 54.230 54.230 59.339 -5.109 RESID 132 (Y): CB 42.672 42.672 40.153 2.519 RESID 132 (Y): H 7.284 7.284 7.722 -0.438 RESID 133 (D): N 118.003 118.003 119.973 -1.970 RESID 133 (D): C 175.779 175.779 174.121 1.658 RESID 133 (D): CA 54.351 54.351 55.382 -1.031 RESID 133 (D): CB 41.241 41.241 40.234 1.007 RESID 133 (D): H 8.399 8.399 8.406 -0.007 RESID 134 (F): N 121.081 121.081 123.726 -2.645 RESID 134 (F): CA 52.552 52.552 54.830 -2.277 RESID 134 (F): CB 41.217 41.217 41.014 0.203 RESID 134 (F): H 8.797 8.797 7.280 1.517 RESID 136 (G): C 171.616 171.616 174.332 -2.716 RESID 137 (N): N 119.394 119.394 116.918 2.476 RESID 137 (N): C 174.500 174.500 173.938 0.562 RESID 137 (N): CA 44.670 44.670 54.238 -9.568 RESID 137 (N): H 9.477 9.477 8.117 1.360 RESID 138 (D): N 120.608 120.608 118.446 2.162 RESID 138 (D): C 176.987 176.987 174.552 2.435 RESID 138 (D): CA 52.992 52.992 52.627 0.365 RESID 138 (D): H 8.216 8.216 7.656 0.560 RESID 139 (A): N 124.371 124.371 120.925 3.446 RESID 139 (A): C 178.472 178.472 176.855 1.617 RESID 139 (A): CA 54.513 54.513 52.636 1.877 RESID 139 (A): CB 18.045 18.045 20.106 -2.061 RESID 139 (A): H 8.565 8.565 8.559 0.006 RESID 140 (E): N 115.022 115.022 118.187 -3.165 RESID 140 (E): C 177.027 177.027 175.140 1.887 RESID 140 (E): CA 56.181 56.181 57.155 -0.974 RESID 140 (E): CB 28.619 28.619 31.216 -2.597 RESID 140 (E): H 8.616 8.616 8.184 0.432 RESID 141 (D): N 121.913 121.913 120.928 0.985 RESID 141 (D): C 175.923 175.923 174.706 1.217 RESID 141 (D): CA 54.736 54.736 54.184 0.552 RESID 141 (D): CB 41.305 41.305 42.503 -1.198 RESID 141 (D): H 7.636 7.636 8.039 -0.403 RESID 142 (L): N 127.651 127.651 125.667 1.984 RESID 142 (L): CA 50.955 50.955 51.892 -0.937 RESID 142 (L): CB 42.343 42.343 44.247 -1.904 RESID 142 (L): H 9.479 9.479 8.333 1.146 RESID 143 (P): C 177.924 177.924 175.991 1.933 RESID 144 (F): N 114.483 114.483 121.856 -7.373 RESID 144 (F): C 175.055 175.055 175.271 -0.216 RESID 144 (F): CA 55.543 55.543 56.524 -0.981 RESID 144 (F): CB 40.581 40.581 40.550 0.031 RESID 144 (F): H 8.637 8.637 7.148 1.489 RESID 145 (K): N 121.342 121.342 117.431 3.911 RESID 145 (K): C 176.925 176.925 177.516 -0.591 RESID 145 (K): CA 53.043 53.043 54.005 -0.962 RESID 145 (K): CB 33.804 33.804 36.642 -2.838 RESID 145 (K): H 9.418 9.418 8.055 1.363 RESID 146 (K): N 123.378 123.378 120.590 2.788 RESID 146 (K): CA 57.883 57.883 56.306 1.577 RESID 146 (K): CB 32.008 32.008 31.473 0.535 RESID 146 (K): H 9.002 9.002 8.779 0.223 RESID 147 (G): C 174.315 174.315 173.397 0.918 RESID 148 (E): N 121.392 121.392 118.817 2.575 RESID 148 (E): C 174.998 174.998 175.269 -0.271 RESID 148 (E): CA 56.867 56.867 54.470 2.397 RESID 148 (E): CB 31.649 31.649 30.690 0.959 RESID 148 (E): H 7.937 7.937 7.777 0.160 RESID 149 (I): N 120.124 120.124 120.196 -0.072 RESID 149 (I): C 176.647 176.647 174.725 1.922 RESID 149 (I): CA 58.621 58.621 60.172 -1.552 RESID 149 (I): CB 36.952 36.952 39.547 -2.595 RESID 149 (I): H 8.346 8.346 8.388 -0.042 RESID 150 (L): N 126.950 126.950 126.105 0.845 RESID 150 (L): CA 51.967 51.967 53.047 -1.080 RESID 150 (L): CB 44.182 44.182 45.843 -1.661 RESID 150 (L): H 8.988 8.988 9.287 -0.299 RESID 151 (V): C 175.670 175.670 175.557 0.113 RESID 152 (I): N 124.997 124.997 128.778 -3.781 RESID 152 (I): CA 58.331 58.331 59.984 -1.653 RESID 152 (I): CB 34.093 34.093 34.941 -0.848 RESID 152 (I): H 8.673 8.673 8.361 0.312 RESID 153 (I): N 124.710 124.710 126.878 -2.168 RESID 153 (I): C 176.264 176.264 175.105 1.159 RESID 154 (E): N 117.398 117.398 117.515 -0.117 RESID 154 (E): C 173.959 173.959 174.098 -0.139 RESID 154 (E): CA 55.289 55.289 55.231 0.058 RESID 154 (E): CB 32.842 32.842 32.999 -0.157 RESID 154 (E): H 7.818 7.818 8.072 -0.254 RESID 155 (K): N 121.130 121.130 124.488 -3.358 RESID 155 (K): CA 53.022 53.022 52.887 0.135 RESID 155 (K): CB 32.663 32.663 33.244 -0.581 RESID 155 (K): H 8.654 8.654 9.071 -0.417 RESID 157 (E): C 175.190 175.190 175.936 -0.746 RESID 157 (E): CA 53.785 53.785 54.267 -0.482 RESID 157 (E): CB 32.685 32.685 31.340 1.345 RESID 158 (E): N 117.425 117.425 118.933 -1.508 RESID 158 (E): C 178.600 178.600 177.174 1.426 RESID 158 (E): CA 59.044 59.044 57.988 1.056 RESID 158 (E): CB 29.706 29.706 30.213 -0.507 RESID 158 (E): H 8.678 8.678 8.772 -0.094 RESID 159 (Q): N 110.925 110.925 116.900 -5.975 RESID 159 (Q): C 175.539 175.539 175.009 0.530 RESID 159 (Q): CA 54.942 54.942 56.428 -1.486 RESID 159 (Q): CB 28.572 28.572 29.578 -1.006 RESID 159 (Q): H 8.483 8.483 8.303 0.180 RESID 160 (W): N 120.171 120.171 118.996 1.175 RESID 160 (W): C 173.444 173.444 175.028 -1.584 RESID 160 (W): CA 56.175 56.175 55.695 0.480 RESID 160 (W): CB 31.796 31.796 32.142 -0.346 RESID 160 (W): H 6.826 6.826 7.521 -0.695 RESID 161 (W): N 120.687 120.687 122.442 -1.755 RESID 161 (W): C 174.736 174.736 176.176 -1.440 RESID 161 (W): CA 51.889 51.889 54.372 -2.483 RESID 161 (W): CB 32.772 32.772 31.562 1.210 RESID 161 (W): H 8.462 8.462 9.464 -1.002 RESID 162 (S): N 115.691 115.691 120.471 -4.780 RESID 162 (S): C 174.320 174.320 173.288 1.032 RESID 162 (S): CA 57.011 57.011 58.552 -1.541 RESID 162 (S): CB 63.948 63.948 62.932 1.016 RESID 162 (S): H 8.830 8.830 8.985 -0.155 RESID 163 (A): N 130.630 130.630 127.865 2.765 RESID 163 (A): CA 50.029 50.029 50.006 0.023 RESID 163 (A): CB 25.500 25.500 22.236 3.264 RESID 163 (A): H 9.585 9.585 9.181 0.404 RESID 164 (R): N 117.526 117.526 121.434 -3.908 RESID 164 (R): C 176.719 176.719 176.507 0.212 RESID 164 (R): CA 52.975 52.975 54.324 -1.349 RESID 164 (R): CB 34.260 34.260 31.078 3.182 RESID 164 (R): H 9.097 9.097 8.977 0.120 RESID 165 (N): N 123.935 123.935 122.637 1.298 RESID 165 (N): C 178.484 178.484 176.524 1.960 RESID 165 (N): CA 50.332 50.332 53.357 -3.025 RESID 165 (N): CB 39.487 39.487 39.875 -0.388 RESID 165 (N): H 8.756 8.756 8.746 0.010 RESID 166 (K): N 118.464 118.464 119.052 -0.588 RESID 166 (K): C 176.967 176.967 176.979 -0.012 RESID 166 (K): CA 58.430 58.430 58.581 -0.151 RESID 166 (K): CB 30.918 30.918 32.147 -1.229 RESID 166 (K): H 8.915 8.915 8.804 0.111 RESID 167 (D): N 118.138 118.138 115.763 2.375 RESID 167 (D): C 176.464 176.464 176.795 -0.331 RESID 167 (D): CA 54.212 54.212 54.794 -0.582 RESID 167 (D): CB 41.178 41.178 40.743 0.435 RESID 167 (D): H 7.508 7.508 8.098 -0.590 RESID 168 (G): N 107.901 107.901 107.428 0.473 RESID 168 (G): C 173.613 173.613 173.457 0.156 RESID 168 (G): CA 44.783 44.783 44.925 -0.142 RESID 168 (G): H 8.173 8.173 7.884 0.289 RESID 169 (R): N 124.324 124.324 120.974 3.350 RESID 169 (R): CA 56.106 56.106 55.732 0.374 RESID 169 (R): CB 29.648 29.648 31.299 -1.651 RESID 169 (R): H 7.998 7.998 7.975 0.023 RESID 170 (V): C 177.590 177.590 175.675 1.915 RESID 171 (G): N 112.582 112.582 113.941 -1.359 RESID 171 (G): C 170.991 170.991 172.665 -1.674 RESID 171 (G): CA 45.361 45.361 44.790 0.571 RESID 171 (G): H 9.013 9.013 8.573 0.440 RESID 172 (M): N 117.368 117.368 121.157 -3.789 RESID 172 (M): C 177.921 177.921 176.629 1.292 RESID 172 (M): CA 53.536 53.536 56.874 -3.338 RESID 172 (M): CB 30.838 30.838 33.925 -3.087 RESID 172 (M): H 8.885 8.885 9.220 -0.335 RESID 173 (I): N 113.130 113.130 117.125 -3.995 RESID 173 (I): CA 56.284 56.284 58.060 -1.776 RESID 173 (I): CB 40.870 40.870 40.598 0.272 RESID 173 (I): H 9.704 9.704 9.301 0.403 RESID 174 (P): C 176.714 176.714 177.722 -1.008 RESID 174 (P): CA 66.290 66.290 61.387 4.903 RESID 174 (P): CB 28.993 28.993 30.427 -1.434 RESID 175 (V): N 128.066 128.066 124.367 3.699 RESID 175 (V): CA 59.356 59.356 67.021 -7.665 RESID 175 (V): H 7.327 7.327 8.122 -0.795 RESID 176 (P): C 176.351 176.351 176.888 -0.537 RESID 177 (Y): N 115.756 115.756 115.615 0.141 RESID 177 (Y): C 175.011 175.011 175.589 -0.578 RESID 177 (Y): CA 56.756 56.756 56.461 0.295 RESID 177 (Y): CB 37.507 37.507 38.545 -1.038 RESID 177 (Y): H 7.784 7.784 7.447 0.337 RESID 178 (V): N 111.428 111.428 115.731 -4.303 RESID 178 (V): C 173.417 173.417 175.735 -2.318 RESID 178 (V): CA 58.307 58.307 59.364 -1.057 RESID 178 (V): CB 34.602 34.602 33.844 0.758 RESID 178 (V): H 7.801 7.801 7.431 0.370 RESID 179 (E): N 118.581 118.581 119.913 -1.332 RESID 179 (E): C 175.225 175.225 175.569 -0.344 RESID 179 (E): CA 53.114 53.114 55.716 -2.602 RESID 179 (E): CB 32.712 32.712 30.417 2.295 RESID 179 (E): H 8.819 8.819 8.384 0.435 RESID 180 (K): N 124.167 124.167 121.674 2.493 RESID 180 (K): C 176.303 176.303 176.814 -0.511 RESID 180 (K): CA 57.318 57.318 57.067 0.251 RESID 180 (K): CB 31.675 31.675 32.490 -0.815 RESID 180 (K): H 8.775 8.775 8.131 0.644 RESID 181 (L): N 125.157 125.157 125.263 -0.106 RESID 181 (L): C 176.462 176.462 177.384 -0.922 RESID 181 (L): CA 54.470 54.470 56.927 -2.457 RESID 181 (L): CB 41.625 41.625 43.164 -1.539 RESID 181 (L): H 8.084 8.084 8.530 -0.446 RESID 182 (V): N 123.167 123.167 113.389 9.778 RESID 182 (V): C 175.983 175.983 175.024 0.959 RESID 182 (V): CA 61.613 61.613 62.181 -0.568 RESID 182 (V): CB 32.085 32.085 31.660 0.424 RESID 182 (V): H 8.345 8.345 8.196 0.149 RESID 183 (R): N 125.775 125.775 128.272 -2.497 RESID 183 (R): CA 57.801 57.801 56.553 1.248 RESID 183 (R): CB 30.091 30.091 32.202 -2.111 RESID 183 (R): H 8.530 8.530 8.833 -0.303 RESID 184 (S): C 173.239 173.239 173.587 -0.348 RESID 185 (S): N 116.511 116.511 119.726 -3.215 RESID 185 (S): CA 58.428 58.428 57.620 0.808 RESID 185 (S): CB 69.737 69.737 63.194 6.543 RESID 185 (S): H 7.944 7.944 8.183 -0.239 RESID 190 (H): C 176.953 176.953 174.783 2.170 RESID 190 (H): CA 54.229 54.229 54.663 -0.434 RESID 190 (H): CB 35.112 35.112 31.760 3.352 RESID 191 (G): N 109.491 109.491 110.340 -0.849 RESID 191 (G): C 172.295 172.295 174.145 -1.850 RESID 191 (G): CA 45.227 45.227 44.951 0.276 RESID 191 (G): H 8.719 8.719 8.186 0.533 RESID 192 (N): N 118.700 118.700 121.675 -2.975 RESID 192 (N): HA 4.312 4.312 4.562 -0.250 RESID 192 (N): C 176.369 176.369 176.299 0.070 RESID 192 (N): CA 57.787 57.787 55.033 2.754 RESID 192 (N): H 7.508 7.508 8.694 -1.186 RESID 193 (R): N 120.743 120.743 115.760 4.983 RESID 193 (R): H 9.032 9.032 8.222 0.810 RESID 197 (S): HA 4.388 4.388 4.275 0.113 RESID 197 (S): C 174.133 174.133 173.594 0.539 RESID 197 (S): CA 58.128 58.128 59.521 -1.393 RESID 197 (S): CB 62.966 62.966 62.385 0.581 RESID 198 (Y): N 121.435 121.435 121.162 0.273 RESID 198 (Y): HA 4.543 4.543 4.550 -0.006 RESID 198 (Y): C 176.230 176.230 175.951 0.279 RESID 198 (Y): CA 57.536 57.536 59.638 -2.102 RESID 198 (Y): CB 38.279 38.279 39.723 -1.444 RESID 198 (Y): H 8.071 8.071 8.229 -0.158 RESID 199 (G): N 110.039 110.039 107.435 2.604 RESID 199 (G): C 173.475 173.475 173.563 -0.088 RESID 199 (G): CA 44.805 44.805 44.937 -0.132 RESID 199 (G): H 8.162 8.162 8.337 -0.175 RESID 200 (I): N 121.530 121.530 121.919 -0.389 RESID 200 (I): CA 58.102 58.102 57.682 0.420 RESID 200 (I): CB 37.760 37.760 39.360 -1.600 RESID 200 (I): H 7.851 7.851 7.696 0.155 RESID 201 (P): C 176.485 176.485 176.637 -0.152 RESID 201 (P): CA 53.893 53.893 63.806 -9.913 RESID 201 (P): CB 29.042 29.042 32.072 -3.030 RESID 202 (E): N 122.468 122.468 120.000 2.468 RESID 202 (E): CA 62.490 62.490 55.201 7.289 RESID 202 (E): CB 31.170 31.170 29.520 1.650 RESID 202 (E): H 8.328 8.328 8.496 -0.168 RESID 203 (P): CA 62.803 62.803 61.866 0.937 RESID 203 (P): CB 31.220 31.220 32.714 -1.494 RESID 204 (A): N 123.251 123.251 122.371 0.880 RESID 204 (A): HA 4.180 4.180 4.428 -0.248 RESID 204 (A): CA 52.124 52.124 52.072 0.052 RESID 204 (A): CB 18.892 18.892 18.061 0.831 RESID 204 (A): H 8.308 8.308 8.620 -0.312 RESID 205 (H): N 117.874 117.874 123.355 -5.481 RESID 205 (H): C 173.282 173.282 174.289 -1.007 RESID 205 (H): H 8.045 8.045 7.964 0.081 RESID 206 (A): N 125.519 125.519 129.199 -3.680 RESID 206 (A): HA 4.204 4.204 4.228 -0.024 RESID 206 (A): CA 40.196 40.196 51.732 -11.536 RESID 206 (A): CB 19.407 19.407 18.032 1.375 RESID 206 (A): H 8.061 8.061 8.268 -0.207 RESID 207 (Y): N 120.381 120.381 122.782 -2.401 RESID 207 (Y): HA 4.570 4.570 4.657 -0.087 RESID 207 (Y): CA 52.572 52.572 57.527 -4.955 RESID 207 (Y): CB 41.333 41.333 39.460 1.873 RESID 207 (Y): H 8.199 8.199 8.237 -0.038 RESID 208 (A): HA 4.281 4.281 4.423 -0.142 RESID 208 (A): C 177.736 177.736 175.859 1.877 RESID 208 (A): CA 52.084 52.084 51.851 0.233 RESID 208 (A): CB 18.999 18.999 19.926 -0.927 RESID 209 (Q): N 119.295 119.295 122.073 -2.778 RESID 209 (Q): CA 61.474 61.474 53.323 8.151 RESID 209 (Q): CB 32.039 32.039 29.200 2.840 RESID 209 (Q): H 8.125 8.125 8.399 -0.274 RESID 210 (P): HA 4.395 4.395 4.391 0.004 RESID 210 (P): CA 62.584 62.584 63.303 -0.719 RESID 211 (Q): HA 4.377 4.377 4.341 0.036 RESID 211 (Q): CA 55.859 55.859 56.847 -0.988 RESID 211 (Q): CB 29.577 29.577 29.477 0.100 RESID 212 (T): C 176.551 176.551 174.084 2.467 RESID 212 (T): CB 69.890 69.890 70.061 -0.171 RESID 213 (T): N 108.487 108.487 119.458 -10.971 RESID 213 (T): CA 61.236 61.236 62.692 -1.456 RESID 213 (T): CB 69.091 69.091 69.893 -0.802 RESID 213 (T): H 8.243 8.243 8.513 -0.270 RESID 214 (T): N 119.445 119.445 115.366 4.079 RESID 214 (T): CA 59.425 59.425 60.235 -0.810 RESID 214 (T): CB 69.251 69.251 71.293 -2.042 RESID 214 (T): H 8.188 8.188 8.001 0.187 RESID 215 (P): HA 4.361 4.361 4.373 -0.012 RESID 215 (P): C 175.422 175.422 177.003 -1.581 RESID 215 (P): CA 63.320 63.320 63.383 -0.063 RESID 215 (P): CB 31.918 31.918 31.937 -0.019 RESID 216 (L): N 121.602 121.602 120.124 1.478 RESID 216 (L): CA 52.203 52.203 54.112 -1.909 RESID 216 (L): CB 42.451 42.451 41.214 1.237 RESID 216 (L): H 7.891 7.891 7.961 -0.070 RESID 217 (P): HA 4.398 4.398 4.411 -0.013 RESID 217 (P): C 176.577 176.577 176.722 -0.145 RESID 217 (P): CA 62.984 62.984 63.891 -0.907 RESID 217 (P): CB 32.056 32.056 32.133 -0.077 RESID 218 (A): N 124.087 124.087 118.684 5.403 RESID 218 (A): HA 4.309 4.309 4.494 -0.185 RESID 218 (A): C 177.844 177.844 175.313 2.531 RESID 218 (A): CA 52.379 52.379 51.379 1.000 RESID 218 (A): CB 19.133 19.133 20.500 -1.367 RESID 218 (A): H 8.261 8.261 7.626 0.635 RESID 219 (V): N 118.942 118.942 119.020 -0.078 RESID 219 (V): HA 4.142 4.142 4.384 -0.242 RESID 219 (V): CA 62.102 62.102 62.032 0.070 RESID 219 (V): CB 32.923 32.923 31.518 1.405 RESID 219 (V): H 8.049 8.049 8.408 -0.359 RESID 220 (S): N 119.207 119.207 124.121 -4.914 RESID 220 (S): HA 4.436 4.436 4.615 -0.179 RESID 220 (S): CA 57.813 57.813 58.201 -0.388 RESID 220 (S): CB 63.375 63.375 63.179 0.195 RESID 220 (S): H 8.275 8.275 8.771 -0.496 RESID 221 (G): N 110.973 110.973 113.867 -2.894 RESID 221 (G): C 173.962 173.962 172.675 1.287 RESID 221 (G): CA 45.286 45.286 44.366 0.920 RESID 221 (G): H 8.374 8.374 8.145 0.229 RESID 222 (S): N 115.516 115.516 114.473 1.043 RESID 222 (S): HA 4.763 4.763 4.336 0.427 RESID 222 (S): CA 56.407 56.407 57.973 -1.566 RESID 222 (S): CB 63.993 63.993 62.532 1.461 RESID 222 (S): H 8.155 8.155 8.121 0.034 RESID 223 (P): HA 4.417 4.417 4.391 0.026 RESID 223 (P): CA 63.805 63.805 62.895 0.910 RESID 223 (P): CB 32.090 32.090 31.884 0.206 RESID 224 (G): N 109.149 109.149 112.420 -3.271 RESID 224 (G): C 173.813 173.813 173.295 0.518 RESID 224 (G): CA 44.512 44.512 44.898 -0.385 RESID 224 (G): H 8.376 8.376 8.638 -0.262 RESID 225 (A): N 123.599 123.599 122.191 1.408 RESID 225 (A): C 177.341 177.341 175.313 2.028 RESID 225 (A): CA 51.878 51.878 51.245 0.633 RESID 225 (A): CB 19.169 19.169 21.251 -2.082 RESID 225 (A): H 7.959 7.959 7.172 0.787 RESID 226 (A): N 123.218 123.218 123.498 -0.280 RESID 226 (A): HA 4.350 4.350 4.530 -0.180 RESID 226 (A): C 177.520 177.520 176.834 0.686 RESID 226 (A): CA 52.535 52.535 52.026 0.509 RESID 226 (A): CB 19.171 19.171 18.136 1.035 RESID 226 (A): H 8.169 8.169 8.593 -0.424 RESID 227 (I): N 120.086 120.086 118.926 1.160 RESID 227 (I): HA 4.201 4.201 4.439 -0.238 RESID 227 (I): C 174.814 174.814 175.461 -0.647 RESID 227 (I): CA 60.929 60.929 60.267 0.662 RESID 227 (I): CB 38.872 38.872 37.154 1.718 RESID 227 (I): H 8.037 8.037 7.921 0.116 RESID 228 (T): N 117.224 117.224 116.099 1.125 RESID 228 (T): HA 4.203 4.203 4.730 -0.527 RESID 228 (T): CA 57.108 57.108 59.944 -2.837 RESID 228 (T): CB 69.945 69.945 68.486 1.459 RESID 228 (T): H 7.775 7.775 7.612 0.163 RESID 229 (P): HA 4.750 4.750 4.592 0.158 RESID 229 (P): CA 62.480 62.480 62.705 -0.225 RESID 229 (P): CB 33.995 33.995 32.178 1.817 RESID 230 (L): N 123.629 123.629 120.200 3.429 RESID 230 (L): CA 53.076 53.076 52.775 0.301 RESID 230 (L): CB 40.608 40.608 43.415 -2.807 RESID 230 (L): H 8.453 8.453 8.159 0.294 RESID 231 (P): HA 4.412 4.412 4.507 -0.095 RESID 231 (P): C 176.571 176.571 176.483 0.088 RESID 231 (P): CA 63.225 63.225 63.210 0.015 RESID 231 (P): CB 31.191 31.191 32.131 -0.940 RESID 232 (S): N 115.169 115.169 118.813 -3.644 RESID 232 (S): HA 4.450 4.450 4.309 0.141 RESID 232 (S): CA 58.604 58.604 59.265 -0.661 RESID 232 (S): CB 63.962 63.962 62.300 1.662 RESID 232 (S): H 8.280 8.280 8.629 -0.349 RESID 233 (T): N 115.155 115.155 117.337 -2.182 RESID 233 (T): HA 4.351 4.351 4.569 -0.217 RESID 233 (T): C 177.237 177.237 174.413 2.824 RESID 233 (T): CA 61.939 61.939 60.620 1.319 RESID 233 (T): CB 68.986 68.986 69.836 -0.850 RESID 233 (T): H 8.096 8.096 8.191 -0.095 RESID 234 (Q): N 122.040 122.040 123.934 -1.894 RESID 234 (Q): HA 4.681 4.681 4.508 0.173 RESID 234 (Q): C 176.177 176.177 176.259 -0.082 RESID 234 (Q): CA 55.861 55.861 56.781 -0.920 RESID 234 (Q): CB 28.583 28.583 28.496 0.087 RESID 234 (Q): H 8.256 8.256 8.388 -0.132 RESID 235 (N): N 119.506 119.506 115.566 3.940 RESID 235 (N): HA 4.775 4.775 4.616 0.159 RESID 235 (N): C 174.974 174.974 175.707 -0.733 RESID 235 (N): CA 53.191 53.191 53.750 -0.559 RESID 235 (N): CB 38.511 38.511 38.202 0.310 RESID 235 (N): H 8.346 8.346 7.922 0.424 RESID 236 (G): N 109.378 109.378 109.582 -0.204 RESID 236 (G): CA 44.023 44.023 45.355 -1.332 RESID 236 (G): H 7.939 7.939 7.945 -0.006 RESID 237 (P): HA 4.336 4.336 4.891 -0.555 RESID 237 (P): C 175.942 175.942 175.783 0.159 RESID 237 (P): CA 62.797 62.797 61.820 0.977 RESID 237 (P): CB 27.421 27.421 31.826 -4.405 RESID 238 (V): N 120.535 120.535 124.536 -4.001 RESID 238 (V): HA 4.195 4.195 4.155 0.040 RESID 238 (V): C 173.775 173.775 175.069 -1.294 RESID 238 (V): CA 61.173 61.173 62.032 -0.859 RESID 238 (V): CB 38.328 38.328 33.211 5.117 RESID 238 (V): H 7.986 7.986 8.474 -0.488 RESID 239 (F): N 123.522 123.522 124.866 -1.344 RESID 239 (F): HA 5.539 5.539 5.294 0.245 RESID 239 (F): C 174.207 174.207 175.277 -1.070 RESID 239 (F): CA 56.993 56.993 56.698 0.295 RESID 239 (F): CB 41.743 41.743 40.677 1.066 RESID 239 (F): H 8.927 8.927 8.663 0.264 RESID 240 (A): N 120.871 120.871 126.833 -5.962 RESID 240 (A): HA 5.352 5.352 5.328 0.024 RESID 240 (A): C 174.639 174.639 175.540 -0.901 RESID 240 (A): CA 49.736 49.736 50.386 -0.651 RESID 240 (A): CB 23.480 23.480 22.535 0.945 RESID 240 (A): H 9.398 9.398 9.276 0.122 RESID 241 (K): N 121.227 121.227 123.781 -2.554 RESID 241 (K): HA 5.373 5.373 5.163 0.210 RESID 241 (K): C 176.772 176.772 175.955 0.817 RESID 241 (K): CA 53.128 53.128 54.305 -1.177 RESID 241 (K): CB 34.850 34.850 34.536 0.313 RESID 241 (K): H 8.947 8.947 8.391 0.556 RESID 242 (A): N 126.833 126.833 130.400 -3.567 RESID 242 (A): HA 4.764 4.764 4.629 0.135 RESID 242 (A): C 178.506 178.506 177.629 0.877 RESID 242 (A): CA 52.788 52.788 51.880 0.908 RESID 242 (A): CB 19.084 19.084 18.863 0.222 RESID 242 (A): H 9.373 9.373 8.434 0.939 RESID 243 (I): N 118.731 118.731 120.400 -1.669 RESID 243 (I): HA 4.454 4.454 4.084 0.370 RESID 243 (I): C 174.773 174.773 176.132 -1.359 RESID 243 (I): CA 60.613 60.613 61.761 -1.148 RESID 243 (I): CB 39.232 39.232 37.831 1.401 RESID 243 (I): H 8.933 8.933 8.121 0.812 RESID 244 (Q): N 121.616 121.616 118.323 3.293 RESID 244 (Q): HA 4.283 4.283 4.532 -0.249 RESID 244 (Q): C 172.815 172.815 174.510 -1.695 RESID 244 (Q): CA 54.750 54.750 54.304 0.446 RESID 244 (Q): CB 31.469 31.469 32.634 -1.165 RESID 244 (Q): H 7.438 7.438 7.407 0.031 RESID 245 (K): N 124.215 124.215 120.574 3.641 RESID 245 (K): HA 3.962 3.962 4.167 -0.205 RESID 245 (K): C 175.679 175.679 175.951 -0.272 RESID 245 (K): CA 56.413 56.413 57.112 -0.699 RESID 245 (K): CB 32.847 32.847 32.879 -0.032 RESID 245 (K): H 8.318 8.318 8.512 -0.194 RESID 246 (R): N 127.327 127.327 123.397 3.930 RESID 246 (R): HA 4.221 4.221 4.585 -0.364 RESID 246 (R): CA 56.279 56.279 54.654 1.625 RESID 246 (R): CB 32.987 32.987 30.989 1.998 RESID 246 (R): H 9.248 9.248 8.402 0.846 RESID 249 (C): HA 4.260 4.260 4.444 -0.184 RESID 249 (C): CA 55.886 55.886 57.451 -1.565 RESID 249 (C): CB 34.146 34.146 29.913 4.233 RESID 250 (A): HA 3.926 3.926 4.159 -0.233 RESID 250 (A): CA 54.344 54.344 54.133 0.211 RESID 250 (A): CB 18.342 18.342 18.620 -0.278 RESID 251 (Y): N 110.618 110.618 113.152 -2.534 RESID 251 (Y): HA 4.489 4.489 4.714 -0.225 RESID 251 (Y): C 175.286 175.286 174.657 0.629 RESID 251 (Y): CA 56.137 56.137 54.069 2.068 RESID 251 (Y): CB 37.203 37.203 37.474 -0.271 RESID 251 (Y): H 7.037 7.037 7.377 -0.340 RESID 252 (D): N 121.835 121.835 121.059 0.776 RESID 252 (D): HA 4.763 4.763 4.449 0.314 RESID 252 (D): CA 52.351 52.351 55.017 -2.666 RESID 252 (D): CB 39.995 39.995 41.511 -1.516 RESID 252 (D): H 7.339 7.339 7.322 0.017 RESID 253 (K): N 123.177 123.177 123.512 -0.335 RESID 253 (K): HA 4.270 4.270 4.473 -0.203 RESID 253 (K): C 177.724 177.724 175.593 2.131 RESID 253 (K): CA 57.036 57.036 56.294 0.742 RESID 253 (K): H 8.396 8.396 8.257 0.139 RESID 254 (T): N 108.317 108.317 111.292 -2.975 RESID 254 (T): HA 4.517 4.517 4.589 -0.072 RESID 254 (T): C 174.012 174.012 173.050 0.962 RESID 254 (T): CA 61.036 61.036 61.503 -0.467 RESID 254 (T): CB 69.307 69.307 70.673 -1.366 RESID 254 (T): H 8.217 8.217 7.678 0.539 RESID 255 (A): N 124.762 124.762 124.852 -0.090 RESID 255 (A): HA 4.524 4.524 5.179 -0.655 RESID 255 (A): C 176.630 176.630 175.443 1.187 RESID 255 (A): CA 51.352 51.352 50.025 1.327 RESID 255 (A): CB 20.135 20.135 20.353 -0.218 RESID 255 (A): H 7.096 7.096 9.216 -2.120 RESID 256 (L): N 124.379 124.379 125.075 -0.696 RESID 256 (L): HA 4.328 4.328 4.446 -0.118 RESID 256 (L): C 176.007 176.007 175.590 0.417 RESID 256 (L): CA 53.502 53.502 54.309 -0.808 RESID 256 (L): CB 44.665 44.665 43.914 0.751 RESID 256 (L): H 8.889 8.889 7.883 1.006 RESID 257 (A): N 129.619 129.619 127.337 2.282 RESID 257 (A): HA 4.445 4.445 5.118 -0.673 RESID 257 (A): C 176.813 176.813 176.485 0.328 RESID 257 (A): CA 51.179 51.179 50.951 0.228 RESID 257 (A): CB 18.973 18.973 19.664 -0.691 RESID 257 (A): H 8.529 8.529 8.152 0.377 RESID 258 (L): N 119.300 119.300 124.965 -5.665 RESID 258 (L): HA 4.782 4.782 4.655 0.127 RESID 258 (L): CA 53.259 53.259 53.799 -0.540 RESID 258 (L): CB 45.972 45.972 45.075 0.896 RESID 258 (L): H 8.505 8.505 8.860 -0.355 RESID 259 (E): N 123.919 123.919 121.272 2.647 RESID 259 (E): HA 4.516 4.516 4.494 0.022 RESID 259 (E): C 175.795 175.795 175.924 -0.129 RESID 259 (E): CA 52.896 52.896 54.071 -1.175 RESID 259 (E): H 8.943 8.943 8.559 0.384 RESID 260 (V): N 122.122 122.122 120.029 2.093 RESID 260 (V): HA 2.923 2.923 4.130 -1.207 RESID 260 (V): C 177.964 177.964 176.995 0.969 RESID 260 (V): CA 65.417 65.417 62.412 3.005 RESID 260 (V): CB 30.668 30.668 30.853 -0.185 RESID 260 (V): H 8.956 8.956 8.312 0.644 RESID 261 (G): N 116.009 116.009 117.626 -1.617 RESID 261 (G): C 176.288 176.288 173.907 2.381 RESID 261 (G): CA 44.210 44.210 44.905 -0.695 RESID 261 (G): H 8.799 8.799 9.171 -0.372 RESID 262 (D): N 121.945 121.945 120.442 1.503 RESID 262 (D): HA 4.423 4.423 4.864 -0.441 RESID 262 (D): C 175.381 175.381 175.140 0.241 RESID 262 (D): CA 55.243 55.243 53.548 1.695 RESID 262 (D): CB 41.819 41.819 42.656 -0.837 RESID 262 (D): H 8.180 8.180 7.570 0.610 RESID 263 (I): N 121.452 121.452 121.544 -0.092 RESID 263 (I): HA 4.707 4.707 4.413 0.294 RESID 263 (I): C 174.996 174.996 175.873 -0.877 RESID 263 (I): CA 59.289 59.289 59.438 -0.149 RESID 263 (I): CB 36.987 36.987 37.496 -0.509 RESID 263 (I): H 8.460 8.460 8.367 0.093 RESID 264 (V): N 128.756 128.756 129.748 -0.992 RESID 264 (V): HA 4.309 4.309 4.126 0.183 RESID 264 (V): C 175.486 175.486 174.721 0.765 RESID 264 (V): CA 59.091 59.091 61.289 -2.198 RESID 264 (V): CB 34.541 34.541 31.854 2.687 RESID 264 (V): H 9.479 9.479 9.364 0.115 RESID 265 (K): N 128.101 128.101 129.937 -1.836 RESID 265 (K): HA 4.342 4.342 4.180 0.162 RESID 265 (K): C 175.531 175.531 174.752 0.779 RESID 265 (K): CA 55.620 55.620 55.751 -0.131 RESID 265 (K): CB 33.149 33.149 32.626 0.523 RESID 265 (K): H 8.715 8.715 8.630 0.085 RESID 266 (V): N 129.537 129.537 128.088 1.449 RESID 266 (V): HA 4.333 4.333 4.480 -0.147 RESID 266 (V): C 176.166 176.166 174.600 1.566 RESID 266 (V): CA 63.339 63.339 60.550 2.789 RESID 266 (V): CB 30.712 30.712 33.874 -3.162 RESID 266 (V): H 9.073 9.073 8.991 0.082 RESID 267 (T): N 120.020 120.020 124.521 -4.501 RESID 267 (T): HA 4.189 4.189 4.364 -0.175 RESID 267 (T): C 176.054 176.054 174.523 1.531 RESID 267 (T): CA 62.204 62.204 64.106 -1.902 RESID 267 (T): CB 68.200 68.200 69.397 -1.196 RESID 267 (T): H 9.130 9.130 8.368 0.762 RESID 268 (R): N 120.839 120.839 122.440 -1.601 RESID 268 (R): HA 4.236 4.236 4.529 -0.293 RESID 268 (R): CA 56.321 56.321 55.213 1.108 RESID 268 (R): CB 33.049 33.049 31.859 1.190 RESID 268 (R): H 7.631 7.631 7.889 -0.258 RESID 269 (M): N 125.443 125.443 125.021 0.422 RESID 269 (M): C 174.392 174.392 175.060 -0.668 RESID 269 (M): H 8.532 8.532 8.592 -0.060 RESID 270 (N): N 119.125 119.125 123.153 -4.028 RESID 270 (N): HA 4.546 4.546 5.054 -0.508 RESID 270 (N): C 172.133 172.133 175.824 -3.691 RESID 270 (N): CA 53.639 53.639 52.726 0.913 RESID 270 (N): CB 39.845 39.845 40.352 -0.507 RESID 270 (N): H 6.631 6.631 8.800 -2.169 RESID 271 (I): N 122.532 122.532 120.125 2.407 RESID 271 (I): HA 4.417 4.417 3.866 0.551 RESID 271 (I): CA 63.348 63.348 63.316 0.032 RESID 271 (I): CB 38.198 38.198 38.019 0.179 RESID 271 (I): H 8.565 8.565 8.593 -0.028 RESID 272 (N): HA 4.527 4.527 4.558 -0.031 RESID 272 (N): C 176.259 176.259 176.356 -0.097 RESID 272 (N): CA 53.225 53.225 54.022 -0.797 RESID 272 (N): CB 37.565 37.565 38.540 -0.975 RESID 273 (G): N 107.043 107.043 106.662 0.381 RESID 273 (G): C 173.216 173.216 173.290 -0.074 RESID 273 (G): CA 45.299 45.299 44.755 0.544 RESID 273 (G): H 8.086 8.086 7.701 0.385 RESID 274 (Q): N 120.624 120.624 122.245 -1.621 RESID 274 (Q): HA 4.551 4.551 4.247 0.304 RESID 274 (Q): C 175.039 175.039 175.534 -0.495 RESID 274 (Q): CA 54.556 54.556 55.905 -1.349 RESID 274 (Q): CB 33.698 33.698 28.990 4.708 RESID 274 (Q): H 8.045 8.045 8.172 -0.127 RESID 275 (W): N 125.596 125.596 125.691 -0.095 RESID 275 (W): HA 4.588 4.588 4.670 -0.082 RESID 275 (W): C 172.832 172.832 175.652 -2.820 RESID 275 (W): CA 55.296 55.296 53.887 1.409 RESID 275 (W): CB 31.393 31.393 30.560 0.833 RESID 275 (W): H 8.484 8.484 8.589 -0.105 RESID 276 (E): N 119.012 119.012 122.291 -3.279 RESID 276 (E): HA 5.190 5.190 5.588 -0.398 RESID 276 (E): C 176.553 176.553 175.836 0.717 RESID 276 (E): CA 54.288 54.288 54.822 -0.534 RESID 276 (E): CB 32.851 32.851 32.323 0.528 RESID 276 (E): H 8.643 8.643 9.116 -0.473 RESID 277 (G): N 111.364 111.364 113.181 -1.817 RESID 277 (G): C 170.707 170.707 172.659 -1.952 RESID 277 (G): CA 46.723 46.723 43.951 2.772 RESID 277 (G): H 9.072 9.072 8.737 0.335 RESID 278 (E): N 117.733 117.733 122.122 -4.389 RESID 278 (E): HA 5.748 5.748 4.664 1.084 RESID 278 (E): C 176.051 176.051 175.423 0.628 RESID 278 (E): CA 53.620 53.620 55.557 -1.937 RESID 278 (E): CB 33.742 33.742 30.819 2.923 RESID 278 (E): H 8.810 8.810 8.291 0.519 RESID 279 (V): N 123.834 123.834 125.391 -1.557 RESID 279 (V): HA 4.404 4.404 4.333 0.071 RESID 279 (V): C 175.289 175.289 175.782 -0.493 RESID 279 (V): CA 61.166 61.166 60.071 1.095 RESID 279 (V): CB 34.123 34.123 32.605 1.518 RESID 279 (V): H 8.887 8.887 8.841 0.046 RESID 280 (N): N 126.025 126.025 126.623 -0.598 RESID 280 (N): HA 4.435 4.435 4.416 0.019 RESID 280 (N): C 175.205 175.205 175.301 -0.096 RESID 280 (N): CA 45.615 45.615 54.255 -8.640 RESID 280 (N): CB 37.386 37.386 37.555 -0.169 RESID 280 (N): H 9.322 9.322 9.498 -0.176 RESID 281 (G): N 104.588 104.588 103.312 1.276 RESID 281 (G): C 173.944 173.944 173.783 0.161 RESID 281 (G): CA 45.224 45.224 44.948 0.276 RESID 281 (G): H 8.768 8.768 8.489 0.279 RESID 282 (R): N 122.567 122.567 123.232 -0.665 RESID 282 (R): HA 4.559 4.559 4.551 0.008 RESID 282 (R): C 174.350 174.350 174.639 -0.289 RESID 282 (R): CA 54.933 54.933 55.043 -0.110 RESID 282 (R): CB 31.765 31.765 31.366 0.399 RESID 282 (R): H 8.149 8.149 7.713 0.436 RESID 283 (K): N 121.565 121.565 126.744 -5.179 RESID 283 (K): HA 5.584 5.584 5.649 -0.065 RESID 283 (K): CA 54.143 54.143 54.667 -0.524 RESID 283 (K): CB 36.040 36.040 35.117 0.923 RESID 283 (K): H 8.424 8.424 8.484 -0.060 RESID 284 (G): C 173.006 173.006 172.575 0.431 RESID 284 (G): CA 45.886 45.886 45.356 0.530 RESID 285 (L): N 119.673 119.673 121.477 -1.804 RESID 285 (L): HA 5.718 5.718 5.626 0.092 RESID 285 (L): C 178.657 178.657 176.261 2.396 RESID 285 (L): CA 53.656 53.656 54.152 -0.496 RESID 285 (L): CB 44.813 44.813 43.664 1.149 RESID 285 (L): H 8.734 8.734 8.698 0.036 RESID 286 (F): N 118.785 118.785 119.423 -0.638 RESID 286 (F): HA 4.521 4.521 5.115 -0.594 RESID 286 (F): CA 57.592 57.592 54.721 2.871 RESID 286 (F): CB 40.669 40.669 40.034 0.635 RESID 286 (F): H 9.120 9.120 8.965 0.155 RESID 287 (P): HA 4.385 4.385 4.570 -0.185 RESID 287 (P): CA 62.814 62.814 62.242 0.572 RESID 287 (P): CB 32.133 32.133 31.836 0.297 RESID 288 (F): C 174.837 174.837 175.462 -0.625 RESID 288 (F): CA 59.020 59.020 59.031 -0.010 RESID 288 (F): CB 34.987 34.987 37.401 -2.414 RESID 289 (T): N 107.865 107.865 112.661 -4.796 RESID 289 (T): HA 3.589 3.589 3.825 -0.236 RESID 289 (T): C 176.125 176.125 175.079 1.046 RESID 289 (T): CA 62.243 62.243 64.334 -2.091 RESID 289 (T): CB 69.365 69.365 68.264 1.101 RESID 289 (T): H 6.453 6.453 7.337 -0.884 RESID 290 (H): N 119.462 119.462 117.745 1.717 RESID 290 (H): HA 4.196 4.196 4.615 -0.419 RESID 290 (H): C 175.165 175.165 174.060 1.105 RESID 290 (H): CA 57.635 57.635 57.658 -0.023 RESID 290 (H): CB 29.840 29.840 31.340 -1.500 RESID 290 (H): H 7.835 7.835 7.894 -0.059 RESID 291 (V): N 110.050 110.050 110.285 -0.235 RESID 291 (V): HA 5.445 5.445 4.977 0.468 RESID 291 (V): C 173.386 173.386 174.692 -1.306 RESID 291 (V): CA 57.794 57.794 58.989 -1.195 RESID 291 (V): CB 35.784 35.784 35.620 0.164 RESID 291 (V): H 7.562 7.562 7.084 0.478 RESID 292 (K): N 119.445 119.445 121.006 -1.561 RESID 292 (K): HA 4.857 4.857 4.804 0.053 RESID 292 (K): C 176.512 176.512 175.649 0.863 RESID 292 (K): CA 54.647 54.647 54.745 -0.098 RESID 292 (K): CB 35.665 35.665 36.652 -0.987 RESID 292 (K): H 8.753 8.753 8.398 0.355 RESID 293 (I): N 128.707 128.707 124.575 4.132 RESID 293 (I): HA 4.509 4.509 4.292 0.217 RESID 293 (I): C 175.666 175.666 176.781 -1.115 RESID 293 (I): CA 62.563 62.563 61.677 0.886 RESID 293 (I): CB 38.076 38.076 36.355 1.721 RESID 293 (I): H 9.107 9.107 8.869 0.238 RESID 294 (F): N 126.638 126.638 125.180 1.458 RESID 294 (F): HA 4.898 4.898 4.993 -0.095 RESID 294 (F): C 175.838 175.838 173.641 2.197 RESID 294 (F): CA 56.335 56.335 55.454 0.881 RESID 294 (F): CB 41.196 41.196 41.361 -0.165 RESID 294 (F): H 8.716 8.716 8.254 0.462 RESID 295 (D): N 122.961 122.961 120.971 1.990 RESID 295 (D): HA 5.003 5.003 4.775 0.228 RESID 295 (D): CA 50.602 50.602 51.259 -0.657 RESID 295 (D): CB 40.754 40.754 41.373 -0.619 RESID 295 (D): H 8.418 8.418 8.454 -0.036 RESID 296 (P): HA 4.524 4.524 3.945 0.579 RESID 296 (P): C 176.807 176.807 176.958 -0.151 RESID 296 (P): CA 62.987 62.987 63.910 -0.923 RESID 296 (P): CB 32.033 32.033 31.965 0.068 RESID 297 (Q): N 120.729 120.729 119.386 1.343 RESID 297 (Q): HA 4.274 4.274 4.275 -0.001 RESID 297 (Q): CA 56.427 56.427 54.872 1.555 RESID 297 (Q): CB 28.819 28.819 27.438 1.381 RESID 297 (Q): H 8.551 8.551 8.013 0.538 RESID 299 (P): C 176.936 176.936 177.756 -0.820 RESID 299 (P): CA 63.406 63.406 64.803 -1.397 RESID 299 (P): CB 31.421 31.421 31.918 -0.497 RESID 300 (D): N 119.609 119.609 117.744 1.865 RESID 300 (D): C 176.344 176.344 177.356 -1.012 RESID 300 (D): CA 54.178 54.178 56.268 -2.090 RESID 300 (D): CB 40.661 40.661 40.799 -0.138 RESID 300 (D): H 8.239 8.239 8.752 -0.513 RESID 301 (E): N 120.462 120.462 116.274 4.188 RESID 301 (E): CA 56.188 56.188 56.228 -0.040 RESID 301 (E): CB 29.507 29.507 30.333 -0.826 RESID 301 (E): H 8.084 8.084 7.880 0.204 N HA C CA CB H RESID 3 (S): ----- 0.387 0.256 -1.839 1.538 ----- RESID 4 (A): -1.538 0.052 ----- -0.010 0.578 0.237 RESID 5 (R): -7.013 -0.232 1.130 0.866 -0.570 -0.127 RESID 6 (F): -4.369 0.027 -1.634 0.089 -0.186 -0.386 RESID 7 (D): -0.825 0.164 ----- -2.249 0.233 0.332 RESID 8 (S): ----- -0.532 0.988 2.917 0.311 ----- RESID 9 (S): -0.494 -0.286 2.178 0.514 -1.394 0.050 RESID 10 (D): -1.267 0.154 -2.871 -1.786 -1.953 -0.254 RESID 11 (R): -0.872 -0.985 -0.466 -0.620 13.639 -0.537 RESID 12 (S): -0.416 0.519 1.052 0.758 0.085 -0.132 RESID 13 (A): -0.338 -0.117 0.727 -0.220 -0.435 -0.159 RESID 14 (W): -4.297 0.143 -0.446 0.224 1.695 -0.515 RESID 15 (Y): -2.069 0.333 0.107 -1.104 -2.035 0.378 RESID 16 (M): 0.106 0.052 ----- -0.198 9.243 0.218 RESID 17 (G): ----- ----- ----- 0.351 ----- ----- RESID 18 (P): ----- 0.260 0.522 0.095 -0.835 ----- RESID 19 (V): 4.054 -0.471 0.988 2.169 -2.501 0.066 RESID 20 (S): 5.404 -0.524 ----- 0.974 -0.178 0.701 RESID 21 (R): 1.811 -0.530 -0.694 0.056 1.063 0.407 RESID 22 (Q): -0.170 -0.154 ----- 0.477 1.166 -0.359 RESID 23 (E): 1.123 -0.005 0.161 0.269 2.318 0.521 RESID 24 (A): 0.579 -0.218 -1.102 0.540 -0.237 0.498 RESID 25 (Q): -2.733 -0.034 -0.612 0.719 0.959 0.143 RESID 26 (T): 1.607 -0.222 0.779 2.902 0.736 0.655 RESID 27 (R): 0.164 -0.174 0.196 1.487 -0.030 0.432 RESID 28 (L): -1.659 -0.188 1.418 0.672 1.721 -0.357 RESID 29 (Q): 0.001 -0.311 1.144 1.382 -0.766 0.010 RESID 30 (G): 0.588 ----- 0.280 -0.581 ----- 0.386 RESID 31 (Q): -2.028 0.156 0.671 -4.132 0.171 -0.027 RESID 32 (R): 10.549 -0.330 0.439 1.374 -2.665 0.931 RESID 33 (H): 5.363 0.499 0.852 -0.550 -0.451 0.487 RESID 34 (G): 5.158 ----- 2.783 0.276 ----- 0.705 RESID 35 (M): 3.616 -0.018 -1.002 0.084 -1.490 0.889 RESID 36 (F): 6.477 0.212 -0.852 0.537 2.387 0.270 RESID 37 (L): -1.846 -0.612 -0.789 0.886 -0.688 0.065 RESID 38 (V): -2.358 0.572 -1.773 -0.532 -0.349 0.419 RESID 39 (R): -1.897 0.412 0.963 -0.729 1.665 1.190 RESID 40 (D): 1.965 -0.133 0.313 -0.197 -1.304 -0.108 RESID 41 (S): -4.870 0.051 ----- -0.246 -0.152 -0.384 RESID 42 (S): 8.393 -0.364 ----- 1.591 0.034 1.857 RESID 43 (T): ----- -0.321 ----- 1.779 -0.286 ----- RESID 44 (C): ----- 0.298 ----- -3.109 12.975 ----- RESID 45 (P): ----- 0.066 0.539 -0.032 0.506 ----- RESID 46 (G): 1.117 ----- 0.999 0.418 ----- 0.020 RESID 47 (D): -1.090 0.300 1.332 -0.082 -0.556 0.359 RESID 48 (Y): 2.321 0.119 -1.854 0.395 -0.035 -0.257 RESID 49 (V): -0.008 0.243 -0.186 -0.489 0.713 1.095 RESID 50 (L): -1.618 -0.125 -0.245 -0.428 1.508 0.096 RESID 51 (S): 2.660 0.717 -0.453 1.151 0.856 -0.304 RESID 52 (V): -3.673 0.464 -0.276 -1.180 1.228 -0.019 RESID 53 (S): -1.158 -0.391 0.800 -0.172 -1.085 -0.282 RESID 54 (E): 5.220 0.290 0.809 1.129 0.468 0.514 RESID 55 (N): 6.454 -0.102 0.000 0.317 -0.399 -0.012 RESID 56 (S): 4.896 -0.084 -1.149 -1.943 -0.258 2.024 RESID 57 (R): 4.911 0.507 0.193 -2.264 -0.135 0.307 RESID 58 (V): 2.994 -0.252 1.245 1.319 -0.960 0.457 RESID 59 (S): 2.907 -0.094 -1.024 0.001 2.561 0.288 RESID 60 (H): -4.776 0.163 0.394 -0.686 2.069 -0.236 RESID 61 (Y): 0.349 -0.109 ----- 1.158 0.342 -0.065 RESID 62 (I): ----- -0.005 -0.376 0.132 -0.760 ----- RESID 63 (I): 0.768 -0.059 0.981 -0.158 0.829 0.296 RESID 64 (N): -3.717 -0.379 1.206 0.225 1.470 0.281 RESID 65 (S): 3.693 -0.118 -0.394 -0.131 -0.566 -0.079 RESID 66 (L): -2.212 -0.034 ----- 0.330 -0.043 -0.482 RESID 68 (N): ----- -0.250 -0.416 0.430 -1.650 ----- RESID 69 (R): -3.134 0.117 ----- 0.134 -0.376 0.246 RESID 70 (R): -0.321 -0.081 0.560 1.830 -1.776 -0.564 RESID 71 (F): -0.523 -0.194 -0.332 1.284 0.451 0.431 RESID 72 (K): 0.791 0.366 -1.480 -0.259 2.381 0.240 RESID 73 (I): -3.197 0.009 -0.553 -1.028 2.326 0.275 RESID 74 (G): 0.041 ----- -0.388 1.778 ----- 0.191 RESID 75 (D): 5.087 0.568 0.012 -3.138 1.163 -0.244 RESID 76 (Q): -0.388 ----- -1.467 -1.997 1.758 0.402 RESID 77 (E): -0.219 ----- -0.238 -1.773 2.574 -0.550 RESID 78 (F): -4.360 -0.055 0.477 -0.066 3.852 0.977 RESID 79 (D): 0.208 -0.017 -0.951 -0.563 0.406 0.482 RESID 80 (H): -3.951 -0.058 -0.775 -0.993 1.313 -0.368 RESID 81 (L): -0.252 -0.284 ----- -1.519 -0.319 -0.120 RESID 82 (P): ----- -0.197 -0.804 2.559 0.037 ----- RESID 83 (A): 5.362 -0.283 1.397 1.629 -1.512 0.846 RESID 84 (L): 5.306 -1.137 -0.645 1.166 1.486 -0.565 RESID 85 (L): -0.610 -0.337 0.267 0.285 0.027 0.357 RESID 86 (E): -1.507 -0.484 2.434 1.151 0.148 0.830 RESID 87 (F): 1.575 -0.212 3.147 2.569 0.232 0.418 RESID 88 (Y): -1.036 0.538 -1.308 3.934 -0.681 0.211 RESID 89 (K): -1.783 0.355 1.794 1.589 2.189 -0.003 RESID 90 (I): 0.063 -0.024 -1.441 -0.827 1.455 -0.335 RESID 91 (H): -1.161 0.093 -2.345 -2.543 -1.166 -0.036 RESID 92 (Y): 1.582 -0.124 1.381 0.286 3.907 0.553 RESID 93 (L): 2.383 0.080 -2.580 -1.161 -3.228 -0.014 RESID 94 (D): 1.675 0.192 0.206 3.139 2.091 0.506 RESID 95 (T): -11.160 0.283 1.444 -3.316 2.422 0.249 RESID 96 (T): 5.635 0.389 -0.097 0.535 0.744 0.613 RESID 97 (T): 0.406 0.563 0.823 0.175 0.125 -1.031 RESID 98 (L): -5.546 0.022 1.261 4.630 0.840 0.945 RESID 99 (I): 0.459 0.383 -0.887 0.032 1.688 0.747 RESID 100 (E): 0.117 ----- ----- -0.715 0.176 -0.712 RESID 101 (P): ----- 1.334 -0.207 -8.480 -0.367 ----- RESID 102 (A): -0.553 0.225 ----- -0.495 -0.570 0.117 RESID 103 (P): ----- -0.140 ----- -0.882 -0.128 ----- RESID 104 (R): ----- -0.351 ----- -0.794 ----- ----- RESID 106 (P): ----- ----- -1.179 -4.773 0.628 ----- RESID 107 (S): 0.365 ----- ----- 3.881 0.365 0.569 RESID 109 (P): ----- ----- 0.535 -0.240 -0.926 ----- RESID 110 (M): 6.130 ----- 0.555 -3.122 1.119 0.411 RESID 111 (G): 6.835 ----- 3.502 -0.513 ----- -0.073 RESID 112 (S): 2.178 ----- ----- -2.963 -2.430 0.334 RESID 113 (V): ----- ----- 1.721 ----- ----- ----- RESID 114 (S): 1.053 ----- -0.081 -0.204 1.059 -0.038 RESID 115 (A): -2.288 ----- ----- 2.279 -1.275 0.419 RESID 119 (P): ----- ----- 0.901 ----- ----- ----- RESID 120 (T): -0.498 ----- -0.711 -1.041 1.220 -1.013 RESID 121 (A): 2.490 ----- ----- -1.577 1.274 -0.225 RESID 122 (E): ----- ----- 1.117 ----- ----- ----- RESID 123 (D): -2.955 ----- -0.105 0.031 -0.965 -0.206 RESID 124 (N): -0.281 ----- 1.944 -0.612 -1.152 0.302 RESID 125 (L): -0.318 ----- 0.889 -1.183 0.304 -0.811 RESID 126 (E): 3.780 ----- -0.263 -1.345 -0.638 0.496 RESID 127 (Y): 2.003 ----- 2.215 -0.795 0.819 0.100 RESID 128 (V): -11.178 ----- -1.328 -2.682 -0.967 0.083 RESID 129 (R): -1.562 ----- 1.504 -0.481 -0.384 0.786 RESID 130 (T): 5.844 ----- ----- 0.204 -1.720 -0.166 RESID 131 (L): 0.437 ----- -2.030 -0.440 0.475 0.729 RESID 132 (Y): -6.553 ----- -1.889 -5.109 2.519 -0.438 RESID 133 (D): -1.970 ----- 1.658 -1.031 1.007 -0.007 RESID 134 (F): -2.645 ----- ----- -2.277 0.203 1.517 RESID 136 (G): ----- ----- -2.716 ----- ----- ----- RESID 137 (N): 2.476 ----- 0.562 -9.568 ----- 1.360 RESID 138 (D): 2.162 ----- 2.435 0.365 ----- 0.560 RESID 139 (A): 3.446 ----- 1.617 1.877 -2.061 0.006 RESID 140 (E): -3.165 ----- 1.887 -0.974 -2.597 0.432 RESID 141 (D): 0.985 ----- 1.217 0.552 -1.198 -0.403 RESID 142 (L): 1.984 ----- ----- -0.937 -1.904 1.146 RESID 143 (P): ----- ----- 1.933 ----- ----- ----- RESID 144 (F): -7.373 ----- -0.216 -0.981 0.031 1.489 RESID 145 (K): 3.911 ----- -0.591 -0.962 -2.838 1.363 RESID 146 (K): 2.788 ----- ----- 1.577 0.535 0.223 RESID 147 (G): ----- ----- 0.918 ----- ----- ----- RESID 148 (E): 2.575 ----- -0.271 2.397 0.959 0.160 RESID 149 (I): -0.072 ----- 1.922 -1.552 -2.595 -0.042 RESID 150 (L): 0.845 ----- ----- -1.080 -1.661 -0.299 RESID 151 (V): ----- ----- 0.113 ----- ----- ----- RESID 152 (I): -3.781 ----- ----- -1.653 -0.848 0.312 RESID 153 (I): -2.168 ----- 1.159 ----- ----- ----- RESID 154 (E): -0.117 ----- -0.139 0.058 -0.157 -0.254 RESID 155 (K): -3.358 ----- ----- 0.135 -0.581 -0.417 RESID 157 (E): ----- ----- -0.746 -0.482 1.345 ----- RESID 158 (E): -1.508 ----- 1.426 1.056 -0.507 -0.094 RESID 159 (Q): -5.975 ----- 0.530 -1.486 -1.006 0.180 RESID 160 (W): 1.175 ----- -1.584 0.480 -0.346 -0.695 RESID 161 (W): -1.755 ----- -1.440 -2.483 1.210 -1.002 RESID 162 (S): -4.780 ----- 1.032 -1.541 1.016 -0.155 RESID 163 (A): 2.765 ----- ----- 0.023 3.264 0.404 RESID 164 (R): -3.908 ----- 0.212 -1.349 3.182 0.120 RESID 165 (N): 1.298 ----- 1.960 -3.025 -0.388 0.010 RESID 166 (K): -0.588 ----- -0.012 -0.151 -1.229 0.111 RESID 167 (D): 2.375 ----- -0.331 -0.582 0.435 -0.590 RESID 168 (G): 0.473 ----- 0.156 -0.142 ----- 0.289 RESID 169 (R): 3.350 ----- ----- 0.374 -1.651 0.023 RESID 170 (V): ----- ----- 1.915 ----- ----- ----- RESID 171 (G): -1.359 ----- -1.674 0.571 ----- 0.440 RESID 172 (M): -3.789 ----- 1.292 -3.338 -3.087 -0.335 RESID 173 (I): -3.995 ----- ----- -1.776 0.272 0.403 RESID 174 (P): ----- ----- -1.008 4.903 -1.434 ----- RESID 175 (V): 3.699 ----- ----- -7.665 ----- -0.795 RESID 176 (P): ----- ----- -0.537 ----- ----- ----- RESID 177 (Y): 0.141 ----- -0.578 0.295 -1.038 0.337 RESID 178 (V): -4.303 ----- -2.318 -1.057 0.758 0.370 RESID 179 (E): -1.332 ----- -0.344 -2.602 2.295 0.435 RESID 180 (K): 2.493 ----- -0.511 0.251 -0.815 0.644 RESID 181 (L): -0.106 ----- -0.922 -2.457 -1.539 -0.446 RESID 182 (V): 9.778 ----- 0.959 -0.568 0.424 0.149 RESID 183 (R): -2.497 ----- ----- 1.248 -2.111 -0.303 RESID 184 (S): ----- ----- -0.348 ----- ----- ----- RESID 185 (S): -3.215 ----- ----- 0.808 6.543 -0.239 RESID 190 (H): ----- ----- 2.170 -0.434 3.352 ----- RESID 191 (G): -0.849 ----- -1.850 0.276 ----- 0.533 RESID 192 (N): -2.975 -0.250 0.070 2.754 ----- -1.186 RESID 193 (R): 4.983 ----- ----- ----- ----- 0.810 RESID 197 (S): ----- 0.113 0.539 -1.393 0.581 ----- RESID 198 (Y): 0.273 -0.006 0.279 -2.102 -1.444 -0.158 RESID 199 (G): 2.604 ----- -0.088 -0.132 ----- -0.175 RESID 200 (I): -0.389 ----- ----- 0.420 -1.600 0.155 RESID 201 (P): ----- ----- -0.152 -9.913 -3.030 ----- RESID 202 (E): 2.468 ----- ----- 7.289 1.650 -0.168 RESID 203 (P): ----- ----- ----- 0.937 -1.494 ----- RESID 204 (A): 0.880 -0.248 ----- 0.052 0.831 -0.312 RESID 205 (H): -5.481 ----- -1.007 ----- ----- 0.081 RESID 206 (A): -3.680 -0.024 ----- -11.536 1.375 -0.207 RESID 207 (Y): -2.401 -0.087 ----- -4.955 1.873 -0.038 RESID 208 (A): ----- -0.142 1.877 0.233 -0.927 ----- RESID 209 (Q): -2.778 ----- ----- 8.151 2.840 -0.274 RESID 210 (P): ----- 0.004 ----- -0.719 ----- ----- RESID 211 (Q): ----- 0.036 ----- -0.988 0.100 ----- RESID 212 (T): ----- ----- 2.467 ----- -0.171 ----- RESID 213 (T): -10.971 ----- ----- -1.456 -0.802 -0.270 RESID 214 (T): 4.079 ----- ----- -0.810 -2.042 0.187 RESID 215 (P): ----- -0.012 -1.581 -0.063 -0.019 ----- RESID 216 (L): 1.478 ----- ----- -1.909 1.237 -0.070 RESID 217 (P): ----- -0.013 -0.145 -0.907 -0.077 ----- RESID 218 (A): 5.403 -0.185 2.531 1.000 -1.367 0.635 RESID 219 (V): -0.078 -0.242 ----- 0.070 1.405 -0.359 RESID 220 (S): -4.914 -0.179 ----- -0.388 0.195 -0.496 RESID 221 (G): -2.894 ----- 1.287 0.920 ----- 0.229 RESID 222 (S): 1.043 0.427 ----- -1.566 1.461 0.034 RESID 223 (P): ----- 0.026 ----- 0.910 0.206 ----- RESID 224 (G): -3.271 ----- 0.518 -0.385 ----- -0.262 RESID 225 (A): 1.408 ----- 2.028 0.633 -2.082 0.787 RESID 226 (A): -0.280 -0.180 0.686 0.509 1.035 -0.424 RESID 227 (I): 1.160 -0.238 -0.647 0.662 1.718 0.116 RESID 228 (T): 1.125 -0.527 ----- -2.837 1.459 0.163 RESID 229 (P): ----- 0.158 ----- -0.225 1.817 ----- RESID 230 (L): 3.429 ----- ----- 0.301 -2.807 0.294 RESID 231 (P): ----- -0.095 0.088 0.015 -0.940 ----- RESID 232 (S): -3.644 0.141 ----- -0.661 1.662 -0.349 RESID 233 (T): -2.182 -0.217 2.824 1.319 -0.850 -0.095 RESID 234 (Q): -1.894 0.173 -0.082 -0.920 0.087 -0.132 RESID 235 (N): 3.940 0.159 -0.733 -0.559 0.310 0.424 RESID 236 (G): -0.204 ----- ----- -1.332 ----- -0.006 RESID 237 (P): ----- -0.555 0.159 0.977 -4.405 ----- RESID 238 (V): -4.001 0.040 -1.294 -0.859 5.117 -0.488 RESID 239 (F): -1.344 0.245 -1.070 0.295 1.066 0.264 RESID 240 (A): -5.962 0.024 -0.901 -0.651 0.945 0.122 RESID 241 (K): -2.554 0.210 0.817 -1.177 0.313 0.556 RESID 242 (A): -3.567 0.135 0.877 0.908 0.222 0.939 RESID 243 (I): -1.669 0.370 -1.359 -1.148 1.401 0.812 RESID 244 (Q): 3.293 -0.249 -1.695 0.446 -1.165 0.031 RESID 245 (K): 3.641 -0.205 -0.272 -0.699 -0.032 -0.194 RESID 246 (R): 3.930 -0.364 ----- 1.625 1.998 0.846 RESID 249 (C): ----- -0.184 ----- -1.565 4.233 ----- RESID 250 (A): ----- -0.233 ----- 0.211 -0.278 ----- RESID 251 (Y): -2.534 -0.225 0.629 2.068 -0.271 -0.340 RESID 252 (D): 0.776 0.314 ----- -2.666 -1.516 0.017 RESID 253 (K): -0.335 -0.203 2.131 0.742 ----- 0.139 RESID 254 (T): -2.975 -0.072 0.962 -0.467 -1.366 0.539 RESID 255 (A): -0.090 -0.655 1.187 1.327 -0.218 -2.120 RESID 256 (L): -0.696 -0.118 0.417 -0.808 0.751 1.006 RESID 257 (A): 2.282 -0.673 0.328 0.228 -0.691 0.377 RESID 258 (L): -5.665 0.127 ----- -0.540 0.896 -0.355 RESID 259 (E): 2.647 0.022 -0.129 -1.175 ----- 0.384 RESID 260 (V): 2.093 -1.207 0.969 3.005 -0.185 0.644 RESID 261 (G): -1.617 ----- 2.381 -0.695 ----- -0.372 RESID 262 (D): 1.503 -0.441 0.241 1.695 -0.837 0.610 RESID 263 (I): -0.092 0.294 -0.877 -0.149 -0.509 0.093 RESID 264 (V): -0.992 0.183 0.765 -2.198 2.687 0.115 RESID 265 (K): -1.836 0.162 0.779 -0.131 0.523 0.085 RESID 266 (V): 1.449 -0.147 1.566 2.789 -3.162 0.082 RESID 267 (T): -4.501 -0.175 1.531 -1.902 -1.196 0.762 RESID 268 (R): -1.601 -0.293 ----- 1.108 1.190 -0.258 RESID 269 (M): 0.422 ----- -0.668 ----- ----- -0.060 RESID 270 (N): -4.028 -0.508 -3.691 0.913 -0.507 -2.169 RESID 271 (I): 2.407 0.551 ----- 0.032 0.179 -0.028 RESID 272 (N): ----- -0.031 -0.097 -0.797 -0.975 ----- RESID 273 (G): 0.381 ----- -0.074 0.544 ----- 0.385 RESID 274 (Q): -1.621 0.304 -0.495 -1.349 4.708 -0.127 RESID 275 (W): -0.095 -0.082 -2.820 1.409 0.833 -0.105 RESID 276 (E): -3.279 -0.398 0.717 -0.534 0.528 -0.473 RESID 277 (G): -1.817 ----- -1.952 2.772 ----- 0.335 RESID 278 (E): -4.389 1.084 0.628 -1.937 2.923 0.519 RESID 279 (V): -1.557 0.071 -0.493 1.095 1.518 0.046 RESID 280 (N): -0.598 0.019 -0.096 -8.640 -0.169 -0.176 RESID 281 (G): 1.276 ----- 0.161 0.276 ----- 0.279 RESID 282 (R): -0.665 0.008 -0.289 -0.110 0.399 0.436 RESID 283 (K): -5.179 -0.065 ----- -0.524 0.923 -0.060 RESID 284 (G): ----- ----- 0.431 0.530 ----- ----- RESID 285 (L): -1.804 0.092 2.396 -0.496 1.149 0.036 RESID 286 (F): -0.638 -0.594 ----- 2.871 0.635 0.155 RESID 287 (P): ----- -0.185 ----- 0.572 0.297 ----- RESID 288 (F): ----- ----- -0.625 -0.010 -2.414 ----- RESID 289 (T): -4.796 -0.236 1.046 -2.091 1.101 -0.884 RESID 290 (H): 1.717 -0.419 1.105 -0.023 -1.500 -0.059 RESID 291 (V): -0.235 0.468 -1.306 -1.195 0.164 0.478 RESID 292 (K): -1.561 0.053 0.863 -0.098 -0.987 0.355 RESID 293 (I): 4.132 0.217 -1.115 0.886 1.721 0.238 RESID 294 (F): 1.458 -0.095 2.197 0.881 -0.165 0.462 RESID 295 (D): 1.990 0.228 ----- -0.657 -0.619 -0.036 RESID 296 (P): ----- 0.579 -0.151 -0.923 0.068 ----- RESID 297 (Q): 1.343 -0.001 ----- 1.555 1.381 0.538 RESID 299 (P): ----- ----- -0.820 -1.397 -0.497 ----- RESID 300 (D): 1.865 ----- -1.012 -2.090 -0.138 -0.513 RESID 301 (E): 4.188 ----- ----- -0.040 -0.826 0.204 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 232 Average Difference: 0.124 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 198 Average Difference: 0.003 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 211 Average Difference: -0.168 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 2.162 ppm Count: 267 Average Difference: 0.300 +/- 2.146 ppm DATA CS_STAT_INFO CB RMS: 2.056 ppm Count: 242 Average Difference: -0.314 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 231 Average Difference: -0.125 +/- 0.537 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.780 -0.259 RESID 2 (S): CA 58.326 58.326 57.537 0.789 RESID 2 (S): CB 64.062 64.062 65.179 -1.117 RESID 3 (S): HA 4.465 4.465 4.145 0.320 RESID 3 (S): C 173.887 173.887 174.321 -0.434 RESID 3 (S): CA 58.374 58.374 60.094 -1.720 RESID 3 (S): CB 63.920 63.920 63.219 0.701 RESID 4 (A): N 124.755 124.755 123.270 1.485 RESID 4 (A): HA 4.547 4.547 4.572 -0.025 RESID 4 (A): CA 52.737 52.737 52.735 0.002 RESID 4 (A): CB 19.636 19.636 18.685 0.951 RESID 4 (A): H 8.244 8.244 7.874 0.370 RESID 5 (R): N 120.383 120.383 123.505 -3.122 RESID 5 (R): HA 4.524 4.524 4.671 -0.147 RESID 5 (R): C 175.611 175.611 176.465 -0.854 RESID 5 (R): CA 56.082 56.082 55.044 1.038 RESID 5 (R): CB 30.695 30.695 31.301 -0.606 RESID 5 (R): H 8.727 8.727 8.603 0.124 RESID 6 (F): N 115.159 115.159 120.527 -5.368 RESID 6 (F): HA 4.786 4.786 4.777 0.009 RESID 6 (F): C 172.076 172.076 175.348 -3.272 RESID 6 (F): CA 56.640 56.640 55.137 1.503 RESID 6 (F): CB 40.378 40.378 39.459 0.919 RESID 6 (F): H 7.536 7.536 7.976 -0.440 RESID 7 (D): N 121.846 121.846 119.271 2.575 RESID 7 (D): HA 4.846 4.846 4.353 0.493 RESID 7 (D): CA 52.327 52.327 55.760 -3.433 RESID 7 (D): CB 41.298 41.298 40.975 0.323 RESID 7 (D): H 9.062 9.062 8.525 0.537 RESID 8 (S): HA 3.950 3.950 4.398 -0.448 RESID 8 (S): C 174.705 174.705 173.250 1.455 RESID 8 (S): CA 61.937 61.937 58.992 2.945 RESID 8 (S): CB 62.260 62.260 61.885 0.375 RESID 9 (S): N 114.373 114.373 112.397 1.976 RESID 9 (S): HA 4.529 4.529 4.875 -0.346 RESID 9 (S): C 175.089 175.089 173.106 1.983 RESID 9 (S): CA 59.851 59.851 59.558 0.293 RESID 9 (S): CB 64.246 64.246 66.017 -1.771 RESID 9 (S): H 8.722 8.722 9.369 -0.647 RESID 10 (D): N 121.818 121.818 122.786 -0.968 RESID 10 (D): HA 4.730 4.730 4.667 0.063 RESID 10 (D): C 174.455 174.455 177.312 -2.857 RESID 10 (D): CA 52.432 52.432 54.021 -1.589 RESID 10 (D): CB 39.607 39.607 41.802 -2.195 RESID 10 (D): H 7.600 7.600 9.321 -1.721 RESID 11 (R): N 125.238 125.238 125.863 -0.625 RESID 11 (R): HA 1.936 1.936 3.040 -1.104 RESID 11 (R): C 176.916 176.916 177.366 -0.450 RESID 11 (R): CA 57.451 57.451 58.255 -0.804 RESID 11 (R): CB 43.014 43.014 29.420 13.594 RESID 11 (R): H 7.739 7.739 8.448 -0.709 RESID 12 (S): N 112.065 112.065 112.779 -0.714 RESID 12 (S): HA 4.695 4.695 4.224 0.471 RESID 12 (S): C 175.092 175.092 174.381 0.711 RESID 12 (S): CA 60.785 60.785 59.686 1.099 RESID 12 (S): CB 62.889 62.889 62.530 0.359 RESID 12 (S): H 7.888 7.888 8.185 -0.297 RESID 13 (A): N 122.249 122.249 123.403 -1.154 RESID 13 (A): HA 4.216 4.216 4.303 -0.087 RESID 13 (A): C 178.069 178.069 177.939 0.130 RESID 13 (A): CA 53.562 53.562 53.646 -0.084 RESID 13 (A): CB 19.339 19.339 19.540 -0.201 RESID 13 (A): H 7.418 7.418 7.653 -0.235 RESID 14 (W): N 107.433 107.433 113.757 -6.324 RESID 14 (W): HA 4.785 4.785 4.679 0.106 RESID 14 (W): C 175.286 175.286 175.844 -0.558 RESID 14 (W): CA 55.212 55.212 55.920 -0.708 RESID 14 (W): CB 32.776 32.776 31.058 1.718 RESID 14 (W): H 6.273 6.273 6.878 -0.605 RESID 15 (Y): N 122.315 122.315 125.021 -2.706 RESID 15 (Y): HA 5.436 5.436 4.984 0.452 RESID 15 (Y): C 175.325 175.325 175.464 -0.139 RESID 15 (Y): CA 56.609 56.609 57.819 -1.210 RESID 15 (Y): CB 36.940 36.940 37.731 -0.791 RESID 15 (Y): H 8.221 8.221 7.829 0.392 RESID 16 (M): N 126.031 126.031 125.867 0.164 RESID 16 (M): HA 4.462 4.462 4.193 0.269 RESID 16 (M): CA 53.046 53.046 53.899 -0.853 RESID 16 (M): CB 41.114 41.114 31.251 9.863 RESID 16 (M): H 8.989 8.989 8.561 0.428 RESID 17 (G): CA 45.803 45.803 45.008 0.795 RESID 18 (P): HA 4.675 4.675 4.638 0.037 RESID 18 (P): C 175.943 175.943 176.070 -0.127 RESID 18 (P): CA 63.647 63.647 63.568 0.079 RESID 18 (P): CB 29.276 29.276 31.291 -2.015 RESID 19 (V): N 126.159 126.159 126.474 -0.315 RESID 19 (V): HA 4.011 4.011 4.109 -0.098 RESID 19 (V): C 175.812 175.812 175.543 0.269 RESID 19 (V): CA 62.355 62.355 61.914 0.440 RESID 19 (V): CB 33.468 33.468 33.640 -0.172 RESID 19 (V): H 7.851 7.851 9.396 -1.545 RESID 20 (S): N 123.950 123.950 111.372 12.578 RESID 20 (S): HA 4.453 4.453 4.267 0.186 RESID 20 (S): CA 57.631 57.631 57.906 -0.275 RESID 20 (S): CB 65.951 65.951 63.106 2.845 RESID 20 (S): H 8.800 8.800 7.798 1.002 RESID 21 (R): N 123.461 123.461 123.912 -0.451 RESID 21 (R): HA 3.489 3.489 4.024 -0.535 RESID 21 (R): C 178.164 178.164 177.937 0.227 RESID 21 (R): CA 60.025 60.025 59.698 0.327 RESID 21 (R): CB 30.334 30.334 30.263 0.071 RESID 21 (R): H 9.307 9.307 8.939 0.368 RESID 22 (Q): N 116.591 116.591 117.385 -0.794 RESID 22 (Q): HA 4.008 4.008 4.098 -0.090 RESID 22 (Q): CA 59.095 59.095 58.440 0.655 RESID 22 (Q): CB 29.249 29.249 28.051 1.198 RESID 22 (Q): H 8.394 8.394 8.071 0.323 RESID 23 (E): N 122.191 122.191 119.765 2.426 RESID 23 (E): HA 4.037 4.037 4.237 -0.200 RESID 23 (E): C 178.986 178.986 178.269 0.717 RESID 23 (E): CA 59.081 59.081 58.044 1.037 RESID 23 (E): CB 31.896 31.896 29.478 2.418 RESID 23 (E): H 8.106 8.106 8.132 -0.026 RESID 24 (A): N 121.964 121.964 122.018 -0.054 RESID 24 (A): HA 3.762 3.762 4.003 -0.241 RESID 24 (A): C 178.653 178.653 179.899 -1.246 RESID 24 (A): CA 55.480 55.480 55.150 0.330 RESID 24 (A): CB 18.049 18.049 18.375 -0.326 RESID 24 (A): H 8.732 8.732 8.394 0.338 RESID 25 (Q): N 116.229 116.229 116.852 -0.623 RESID 25 (Q): HA 3.950 3.950 4.103 -0.153 RESID 25 (Q): C 177.442 177.442 178.125 -0.683 RESID 25 (Q): CA 59.651 59.651 58.841 0.810 RESID 25 (Q): CB 29.308 29.308 28.332 0.976 RESID 25 (Q): H 8.391 8.391 7.982 0.409 RESID 26 (T): N 115.105 115.105 112.342 2.763 RESID 26 (T): HA 3.920 3.920 4.166 -0.246 RESID 26 (T): C 176.835 176.835 176.024 0.811 RESID 26 (T): CA 66.335 66.335 64.061 2.274 RESID 26 (T): CB 68.876 68.876 68.366 0.510 RESID 26 (T): H 8.223 8.223 7.505 0.718 RESID 27 (R): N 119.096 119.096 118.254 0.842 RESID 27 (R): HA 4.047 4.047 4.264 -0.217 RESID 27 (R): C 177.245 177.245 176.781 0.464 RESID 27 (R): CA 58.528 58.528 57.164 1.364 RESID 27 (R): CB 30.184 30.184 30.294 -0.110 RESID 27 (R): H 8.093 8.093 7.798 0.295 RESID 28 (L): N 114.602 114.602 116.360 -1.758 RESID 28 (L): HA 4.325 4.325 4.499 -0.174 RESID 28 (L): C 177.197 177.197 175.667 1.530 RESID 28 (L): CA 55.143 55.143 54.338 0.805 RESID 28 (L): CB 44.902 44.902 43.576 1.326 RESID 28 (L): H 7.438 7.438 7.525 -0.087 RESID 29 (Q): N 121.312 121.312 120.558 0.754 RESID 29 (Q): HA 3.856 3.856 4.132 -0.276 RESID 29 (Q): C 178.048 178.048 177.071 0.977 RESID 29 (Q): CA 57.691 57.691 57.072 0.619 RESID 29 (Q): CB 27.293 27.293 28.182 -0.889 RESID 29 (Q): H 8.250 8.250 8.178 0.072 RESID 30 (G): N 116.768 116.768 114.619 2.149 RESID 30 (G): C 174.914 174.914 174.028 0.886 RESID 30 (G): CA 45.491 45.491 45.065 0.426 RESID 30 (G): H 9.135 9.135 8.721 0.414 RESID 31 (Q): N 117.979 117.979 119.637 -1.658 RESID 31 (Q): HA 4.329 4.329 4.327 0.002 RESID 31 (Q): C 177.174 177.174 175.724 1.450 RESID 31 (Q): CA 53.910 53.910 55.227 -1.317 RESID 31 (Q): CB 29.574 29.574 29.659 -0.085 RESID 31 (Q): H 7.695 7.695 7.494 0.201 RESID 32 (R): N 123.918 123.918 120.683 3.235 RESID 32 (R): HA 3.940 3.940 3.992 -0.052 RESID 32 (R): C 175.810 175.810 175.947 -0.137 RESID 32 (R): CA 56.770 56.770 56.438 0.332 RESID 32 (R): CB 30.074 30.074 30.736 -0.662 RESID 32 (R): H 8.955 8.955 8.597 0.358 RESID 33 (H): N 122.248 122.248 123.358 -1.110 RESID 33 (H): HA 4.627 4.627 4.569 0.058 RESID 33 (H): C 177.089 177.089 175.690 1.399 RESID 33 (H): CA 55.858 55.858 56.798 -0.940 RESID 33 (H): CB 28.648 28.648 30.529 -1.881 RESID 33 (H): H 8.302 8.302 8.472 -0.170 RESID 34 (G): N 109.518 109.518 111.870 -2.352 RESID 34 (G): C 176.730 176.730 173.859 2.871 RESID 34 (G): CA 45.967 45.967 44.998 0.969 RESID 34 (G): H 9.496 9.496 9.308 0.188 RESID 35 (M): N 125.193 125.193 122.562 2.631 RESID 35 (M): HA 5.750 5.750 5.704 0.046 RESID 35 (M): C 174.388 174.388 175.012 -0.624 RESID 35 (M): CA 55.762 55.762 56.175 -0.413 RESID 35 (M): CB 32.706 32.706 34.336 -1.630 RESID 35 (M): H 8.359 8.359 7.268 1.091 RESID 36 (F): N 123.311 123.311 118.115 5.196 RESID 36 (F): HA 5.985 5.985 5.752 0.233 RESID 36 (F): C 172.140 172.140 172.871 -0.731 RESID 36 (F): CA 55.755 55.755 55.102 0.653 RESID 36 (F): CB 45.197 45.197 42.776 2.421 RESID 36 (F): H 8.261 8.261 7.823 0.438 RESID 37 (L): N 114.652 114.652 115.718 -1.066 RESID 37 (L): HA 4.489 4.489 5.055 -0.566 RESID 37 (L): C 174.033 174.033 174.783 -0.750 RESID 37 (L): CA 55.382 55.382 54.873 0.509 RESID 37 (L): CB 44.791 44.791 45.442 -0.651 RESID 37 (L): H 9.292 9.292 9.091 0.201 RESID 38 (V): N 121.009 121.009 122.459 -1.450 RESID 38 (V): HA 5.504 5.504 4.711 0.793 RESID 38 (V): C 173.581 173.581 175.394 -1.813 RESID 38 (V): CA 61.316 61.316 62.068 -0.752 RESID 38 (V): CB 33.302 33.302 32.731 0.570 RESID 38 (V): H 8.991 8.991 8.482 0.509 RESID 39 (R): N 124.863 124.863 127.113 -2.250 RESID 39 (R): HA 5.444 5.444 5.095 0.349 RESID 39 (R): C 175.772 175.772 175.171 0.601 RESID 39 (R): CA 52.558 52.558 53.668 -1.110 RESID 39 (R): CB 34.980 34.980 32.977 2.003 RESID 39 (R): H 9.569 9.569 8.643 0.926 RESID 40 (D): N 122.330 122.330 119.753 2.577 RESID 40 (D): HA 4.785 4.785 4.817 -0.032 RESID 40 (D): C 176.332 176.332 175.783 0.549 RESID 40 (D): CA 55.334 55.334 54.632 0.702 RESID 40 (D): CB 40.650 40.650 41.373 -0.723 RESID 40 (D): H 8.413 8.413 8.578 -0.165 RESID 41 (S): N 114.363 114.363 117.168 -2.805 RESID 41 (S): HA 4.506 4.506 4.566 -0.060 RESID 41 (S): CA 57.525 57.525 57.005 0.520 RESID 41 (S): CB 63.706 63.706 63.293 0.413 RESID 41 (S): H 7.791 7.791 8.207 -0.416 RESID 42 (S): N 126.932 126.932 124.344 2.588 RESID 42 (S): HA 4.410 4.410 4.421 -0.011 RESID 42 (S): CA 60.362 60.362 60.208 0.154 RESID 42 (S): CB 63.707 63.707 63.019 0.688 RESID 42 (S): H 10.519 10.519 8.823 1.696 RESID 43 (T): HA 4.097 4.097 4.313 -0.216 RESID 43 (T): CA 64.722 64.722 62.751 1.971 RESID 43 (T): CB 69.439 69.439 69.620 -0.181 RESID 44 (C): HA 5.100 5.100 4.937 0.163 RESID 44 (C): CA 51.779 51.779 56.737 -4.958 RESID 44 (C): CB 41.314 41.314 29.773 11.541 RESID 45 (P): HA 4.278 4.278 4.378 -0.100 RESID 45 (P): C 178.127 178.127 176.722 1.405 RESID 45 (P): CA 64.151 64.151 64.881 -0.730 RESID 45 (P): CB 31.596 31.596 31.428 0.168 RESID 46 (G): N 114.947 114.947 112.923 2.024 RESID 46 (G): C 174.701 174.701 174.054 0.647 RESID 46 (G): CA 45.225 45.225 44.849 0.376 RESID 46 (G): H 8.812 8.812 8.499 0.313 RESID 47 (D): N 120.862 120.862 121.686 -0.824 RESID 47 (D): HA 5.235 5.235 4.676 0.559 RESID 47 (D): C 176.480 176.480 174.841 1.639 RESID 47 (D): CA 53.591 53.591 54.726 -1.135 RESID 47 (D): CB 41.707 41.707 42.077 -0.370 RESID 47 (D): H 7.997 7.997 7.844 0.153 RESID 48 (Y): N 118.473 118.473 115.570 2.903 RESID 48 (Y): HA 5.431 5.431 5.236 0.195 RESID 48 (Y): C 173.783 173.783 175.650 -1.867 RESID 48 (Y): CA 56.891 56.891 56.867 0.024 RESID 48 (Y): CB 43.274 43.274 43.028 0.246 RESID 48 (Y): H 8.892 8.892 8.907 -0.015 RESID 49 (V): N 119.105 119.105 119.402 -0.297 RESID 49 (V): HA 4.800 4.800 4.542 0.258 RESID 49 (V): C 174.397 174.397 174.770 -0.373 RESID 49 (V): CA 61.439 61.439 62.417 -0.978 RESID 49 (V): CB 35.388 35.388 34.173 1.214 RESID 49 (V): H 9.661 9.661 8.654 1.007 RESID 50 (L): N 129.599 129.599 131.230 -1.631 RESID 50 (L): HA 5.033 5.033 5.149 -0.116 RESID 50 (L): C 175.001 175.001 175.418 -0.417 RESID 50 (L): CA 53.352 53.352 53.827 -0.475 RESID 50 (L): CB 44.062 44.062 42.481 1.581 RESID 50 (L): H 9.405 9.405 9.329 0.076 RESID 51 (S): N 126.895 126.895 124.842 2.053 RESID 51 (S): HA 5.731 5.731 5.223 0.508 RESID 51 (S): C 173.094 173.094 173.359 -0.265 RESID 51 (S): CA 58.834 58.834 57.121 1.713 RESID 51 (S): CB 64.977 64.977 63.774 1.203 RESID 51 (S): H 9.094 9.094 9.149 -0.055 RESID 52 (V): N 121.777 121.777 125.991 -4.214 RESID 52 (V): HA 5.066 5.066 4.611 0.455 RESID 52 (V): C 174.573 174.573 174.408 0.165 RESID 52 (V): CA 59.535 59.535 60.556 -1.021 RESID 52 (V): CB 36.834 36.834 34.905 1.929 RESID 52 (V): H 8.816 8.816 8.778 0.038 RESID 53 (S): N 120.489 120.489 121.284 -0.795 RESID 53 (S): HA 4.811 4.811 4.494 0.317 RESID 53 (S): C 174.065 174.065 172.493 1.572 RESID 53 (S): CA 57.496 57.496 57.975 -0.479 RESID 53 (S): CB 62.623 62.623 63.199 -0.576 RESID 53 (S): H 8.780 8.780 9.186 -0.406 RESID 54 (E): N 132.020 132.020 127.177 4.843 RESID 54 (E): HA 4.250 4.250 4.359 -0.109 RESID 54 (E): C 175.387 175.387 174.853 0.534 RESID 54 (E): CA 56.999 56.999 55.090 1.909 RESID 54 (E): CB 32.556 32.556 33.558 -1.002 RESID 54 (E): H 8.472 8.472 7.683 0.789 RESID 55 (N): N 126.517 126.517 118.095 8.422 RESID 55 (N): HA 4.220 4.220 4.037 0.183 RESID 55 (N): C 174.546 174.546 174.667 -0.121 RESID 55 (N): CA 54.770 54.770 53.755 1.014 RESID 55 (N): CB 37.314 37.314 36.368 0.946 RESID 55 (N): H 8.853 8.853 8.123 0.730 RESID 56 (S): N 112.009 112.009 109.566 2.443 RESID 56 (S): HA 4.334 4.334 4.074 0.260 RESID 56 (S): C 173.354 173.354 173.668 -0.314 RESID 56 (S): CA 59.966 59.966 59.526 0.440 RESID 56 (S): CB 62.242 62.242 62.821 -0.579 RESID 56 (S): H 10.418 10.418 7.731 2.688 RESID 57 (R): N 121.764 121.764 118.874 2.890 RESID 57 (R): HA 5.167 5.167 4.397 0.770 RESID 57 (R): C 174.983 174.983 174.346 0.637 RESID 57 (R): CA 54.550 54.550 55.763 -1.212 RESID 57 (R): CB 31.886 31.886 31.341 0.545 RESID 57 (R): H 8.097 8.097 7.563 0.534 RESID 58 (V): N 121.866 121.866 123.011 -1.145 RESID 58 (V): HA 4.768 4.768 4.314 0.454 RESID 58 (V): C 175.388 175.388 175.384 0.004 RESID 58 (V): CA 61.818 61.818 62.532 -0.714 RESID 58 (V): CB 34.135 34.135 31.292 2.843 RESID 58 (V): H 8.081 8.081 8.357 -0.276 RESID 59 (S): N 124.445 124.445 122.825 1.620 RESID 59 (S): HA 4.462 4.462 4.341 0.121 RESID 59 (S): C 172.185 172.185 173.289 -1.104 RESID 59 (S): CA 56.629 56.629 57.840 -1.211 RESID 59 (S): CB 66.218 66.218 63.391 2.827 RESID 59 (S): H 9.082 9.082 8.360 0.722 RESID 60 (H): N 121.224 121.224 125.895 -4.671 RESID 60 (H): HA 4.885 4.885 4.655 0.230 RESID 60 (H): C 174.674 174.674 174.330 0.344 RESID 60 (H): CA 54.900 54.900 55.420 -0.520 RESID 60 (H): CB 32.331 32.331 29.292 3.039 RESID 60 (H): H 8.331 8.331 8.674 -0.343 RESID 61 (Y): N 124.780 124.780 125.347 -0.567 RESID 61 (Y): HA 4.655 4.655 4.729 -0.074 RESID 61 (Y): CA 57.409 57.409 57.186 0.223 RESID 61 (Y): CB 39.785 39.785 37.969 1.816 RESID 61 (Y): H 9.273 9.273 9.177 0.096 RESID 62 (I): HA 4.298 4.298 4.304 -0.006 RESID 62 (I): C 174.817 174.817 175.700 -0.883 RESID 62 (I): CA 61.908 61.908 61.728 0.180 RESID 62 (I): CB 38.321 38.321 38.836 -0.515 RESID 63 (I): N 128.552 128.552 129.659 -1.107 RESID 63 (I): HA 4.788 4.788 4.536 0.252 RESID 63 (I): C 175.982 175.982 174.628 1.354 RESID 63 (I): CA 59.629 59.629 60.185 -0.556 RESID 63 (I): CB 39.747 39.747 38.266 1.481 RESID 63 (I): H 9.155 9.155 8.836 0.319 RESID 64 (N): N 123.240 123.240 127.932 -4.692 RESID 64 (N): HA 4.857 4.857 5.499 -0.642 RESID 64 (N): C 175.324 175.324 175.212 0.112 RESID 64 (N): CA 53.736 53.736 53.116 0.620 RESID 64 (N): CB 41.531 41.531 40.097 1.434 RESID 64 (N): H 9.379 9.379 8.789 0.590 RESID 65 (S): N 121.157 121.157 120.805 0.352 RESID 65 (S): HA 4.548 4.548 4.595 -0.047 RESID 65 (S): C 174.328 174.328 174.010 0.318 RESID 65 (S): CA 58.306 58.306 58.024 0.282 RESID 65 (S): CB 62.878 62.878 62.786 0.092 RESID 65 (S): H 9.195 9.195 9.370 -0.175 RESID 66 (L): N 127.417 127.417 128.678 -1.261 RESID 66 (L): HA 4.605 4.605 4.582 0.023 RESID 66 (L): CA 52.888 52.888 52.043 0.845 RESID 66 (L): CB 41.799 41.799 41.481 0.318 RESID 66 (L): H 8.143 8.143 8.056 0.087 RESID 68 (N): HA 4.386 4.386 4.542 -0.156 RESID 68 (N): C 174.487 174.487 175.278 -0.791 RESID 68 (N): CA 53.365 53.365 52.205 1.160 RESID 68 (N): CB 36.778 36.778 37.338 -0.560 RESID 69 (R): N 111.329 111.329 118.570 -7.241 RESID 69 (R): HA 3.876 3.876 3.834 0.042 RESID 69 (R): CA 57.393 57.393 56.956 0.437 RESID 69 (R): CB 26.665 26.665 27.843 -1.177 RESID 69 (R): H 8.191 8.191 7.530 0.661 RESID 70 (R): N 116.120 116.120 115.266 0.854 RESID 70 (R): HA 4.556 4.556 4.838 -0.282 RESID 70 (R): C 174.882 174.882 174.022 0.860 RESID 70 (R): CA 55.509 55.509 53.928 1.581 RESID 70 (R): CB 31.771 31.771 34.185 -2.414 RESID 70 (R): H 6.667 6.667 7.458 -0.791 RESID 71 (F): N 116.313 116.313 118.691 -2.378 RESID 71 (F): HA 5.540 5.540 5.672 -0.132 RESID 71 (F): C 174.391 174.391 175.015 -0.624 RESID 71 (F): CA 57.528 57.528 56.299 1.229 RESID 71 (F): CB 44.115 44.115 42.187 1.928 RESID 71 (F): H 8.700 8.700 9.300 -0.600 RESID 72 (K): N 122.770 122.770 126.575 -3.805 RESID 72 (K): HA 5.483 5.483 5.007 0.476 RESID 72 (K): C 173.923 173.923 176.131 -2.208 RESID 72 (K): CA 54.855 54.855 54.919 -0.064 RESID 72 (K): CB 37.710 37.710 34.017 3.693 RESID 72 (K): H 9.138 9.138 8.819 0.319 RESID 73 (I): N 124.576 124.576 130.038 -5.462 RESID 73 (I): HA 4.955 4.955 4.570 0.385 RESID 73 (I): C 175.728 175.728 175.909 -0.181 RESID 73 (I): CA 58.935 58.935 60.764 -1.829 RESID 73 (I): CB 40.965 40.965 37.354 3.611 RESID 73 (I): H 8.826 8.826 8.525 0.301 RESID 74 (G): N 118.718 118.718 115.245 3.473 RESID 74 (G): C 174.436 174.436 173.419 1.017 RESID 74 (G): CA 47.401 47.401 46.570 0.831 RESID 74 (G): H 9.317 9.317 8.743 0.574 RESID 75 (D): N 125.691 125.691 117.940 7.751 RESID 75 (D): HA 4.713 4.713 4.531 0.182 RESID 75 (D): C 175.841 175.841 174.509 1.332 RESID 75 (D): CA 53.815 53.815 54.167 -0.352 RESID 75 (D): CB 41.288 41.288 40.957 0.331 RESID 75 (D): H 8.665 8.665 8.264 0.401 RESID 76 (Q): N 120.368 120.368 121.438 -1.070 RESID 76 (Q): C 173.630 173.630 174.788 -1.158 RESID 76 (Q): CA 54.254 54.254 55.684 -1.430 RESID 76 (Q): CB 31.248 31.248 28.612 2.636 RESID 76 (Q): H 8.289 8.289 8.206 0.083 RESID 77 (E): N 120.435 120.435 122.687 -2.252 RESID 77 (E): C 175.484 175.484 175.134 0.350 RESID 77 (E): CA 54.203 54.203 54.764 -0.562 RESID 77 (E): CB 33.141 33.141 29.441 3.700 RESID 77 (E): H 7.732 7.732 8.239 -0.507 RESID 78 (F): N 117.911 117.911 126.171 -8.260 RESID 78 (F): HA 4.659 4.659 4.577 0.082 RESID 78 (F): C 175.673 175.673 176.494 -0.821 RESID 78 (F): CA 57.160 57.160 56.668 0.492 RESID 78 (F): CB 45.405 45.405 40.437 4.968 RESID 78 (F): H 9.235 9.235 8.386 0.849 RESID 79 (D): N 119.296 119.296 118.970 0.326 RESID 79 (D): HA 4.462 4.462 4.503 -0.041 RESID 79 (D): C 174.482 174.482 176.150 -1.668 RESID 79 (D): CA 56.629 56.629 56.486 0.143 RESID 79 (D): CB 41.697 41.697 41.121 0.576 RESID 79 (D): H 9.187 9.187 8.885 0.302 RESID 80 (H): N 107.631 107.631 110.309 -2.678 RESID 80 (H): HA 5.022 5.022 5.078 -0.056 RESID 80 (H): C 174.626 174.626 175.040 -0.414 RESID 80 (H): CA 54.223 54.223 55.020 -0.797 RESID 80 (H): CB 32.205 32.205 31.274 0.931 RESID 80 (H): H 7.200 7.200 7.160 0.040 RESID 81 (L): N 120.710 120.710 121.326 -0.616 RESID 81 (L): HA 3.804 3.804 4.090 -0.286 RESID 81 (L): CA 58.709 58.709 59.921 -1.212 RESID 81 (L): CB 39.646 39.646 39.857 -0.211 RESID 81 (L): H 8.886 8.886 9.005 -0.119 RESID 82 (P): HA 4.020 4.020 4.191 -0.171 RESID 82 (P): C 175.619 175.619 177.086 -1.467 RESID 82 (P): CA 67.025 67.025 64.732 2.293 RESID 82 (P): CB 30.962 30.962 30.821 0.141 RESID 83 (A): N 124.281 124.281 120.187 4.094 RESID 83 (A): HA 4.019 4.019 4.099 -0.080 RESID 83 (A): C 179.709 179.709 178.805 0.904 RESID 83 (A): CA 54.985 54.985 54.164 0.821 RESID 83 (A): CB 18.425 18.425 18.306 0.119 RESID 83 (A): H 8.527 8.527 7.589 0.938 RESID 84 (L): N 122.960 122.960 117.249 5.711 RESID 84 (L): HA 1.917 1.917 2.926 -1.009 RESID 84 (L): C 177.652 177.652 178.122 -0.470 RESID 84 (L): CA 58.261 58.261 57.085 1.176 RESID 84 (L): CB 42.544 42.544 41.130 1.414 RESID 84 (L): H 6.982 6.982 7.331 -0.349 RESID 85 (L): N 117.940 117.940 118.319 -0.379 RESID 85 (L): HA 3.463 3.463 3.875 -0.412 RESID 85 (L): C 178.809 178.809 178.161 0.648 RESID 85 (L): CA 57.522 57.522 57.064 0.458 RESID 85 (L): CB 41.242 41.242 41.312 -0.070 RESID 85 (L): H 7.773 7.773 7.320 0.453 RESID 86 (E): N 115.762 115.762 117.805 -2.043 RESID 86 (E): HA 3.540 3.540 4.031 -0.491 RESID 86 (E): C 180.228 180.228 178.483 1.745 RESID 86 (E): CA 58.943 58.943 57.896 1.047 RESID 86 (E): CB 29.561 29.561 29.572 -0.011 RESID 86 (E): H 8.300 8.300 7.705 0.595 RESID 87 (F): N 121.135 121.135 121.237 -0.102 RESID 87 (F): HA 4.122 4.122 4.175 -0.053 RESID 87 (F): C 179.497 179.497 176.309 3.188 RESID 87 (F): CA 62.090 62.090 59.822 2.268 RESID 87 (F): CB 40.103 40.103 39.011 1.092 RESID 87 (F): H 7.717 7.717 7.387 0.330 RESID 88 (Y): N 116.579 116.579 117.071 -0.492 RESID 88 (Y): HA 4.933 4.933 4.377 0.556 RESID 88 (Y): C 174.799 174.799 176.520 -1.721 RESID 88 (Y): CA 61.333 61.333 58.294 3.039 RESID 88 (Y): CB 36.539 36.539 37.126 -0.587 RESID 88 (Y): H 7.478 7.478 7.712 -0.234 RESID 89 (K): N 117.737 117.737 119.200 -1.463 RESID 89 (K): HA 4.466 4.466 4.064 0.402 RESID 89 (K): C 178.417 178.417 176.812 1.605 RESID 89 (K): CA 59.486 59.486 59.000 0.486 RESID 89 (K): CB 34.523 34.523 32.739 1.784 RESID 89 (K): H 7.505 7.505 7.529 -0.024 RESID 90 (I): N 110.972 110.972 110.633 0.339 RESID 90 (I): HA 4.181 4.181 4.129 0.052 RESID 90 (I): C 174.571 174.571 175.103 -0.532 RESID 90 (I): CA 60.516 60.516 60.279 0.237 RESID 90 (I): CB 39.979 39.979 38.379 1.600 RESID 90 (I): H 6.710 6.710 7.076 -0.366 RESID 91 (H): N 119.479 119.479 121.619 -2.140 RESID 91 (H): HA 4.357 4.357 4.528 -0.171 RESID 91 (H): C 172.751 172.751 173.838 -1.087 RESID 91 (H): CA 55.066 55.066 54.918 0.148 RESID 91 (H): CB 29.756 29.756 29.462 0.294 RESID 91 (H): H 7.460 7.460 7.194 0.266 RESID 92 (Y): N 117.642 117.642 125.542 -7.900 RESID 92 (Y): HA 4.131 4.131 4.461 -0.330 RESID 92 (Y): C 177.348 177.348 176.257 1.091 RESID 92 (Y): CA 58.627 58.627 58.877 -0.250 RESID 92 (Y): CB 39.481 39.481 37.162 2.319 RESID 92 (Y): H 8.067 8.067 8.789 -0.722 RESID 93 (L): N 123.560 123.560 125.139 -1.579 RESID 93 (L): HA 4.104 4.104 4.296 -0.192 RESID 93 (L): C 175.610 175.610 176.752 -1.142 RESID 93 (L): CA 56.381 56.381 56.693 -0.312 RESID 93 (L): CB 38.896 38.896 42.298 -3.402 RESID 93 (L): H 7.907 7.907 8.296 -0.389 RESID 94 (D): N 118.194 118.194 113.388 4.806 RESID 94 (D): HA 4.940 4.940 4.748 0.192 RESID 94 (D): C 176.123 176.123 175.280 0.843 RESID 94 (D): CA 56.235 56.235 53.614 2.621 RESID 94 (D): CB 42.078 42.078 39.626 2.452 RESID 94 (D): H 8.640 8.640 7.769 0.871 RESID 95 (T): N 105.073 105.073 113.229 -8.156 RESID 95 (T): HA 4.318 4.318 3.917 0.401 RESID 95 (T): C 174.685 174.685 173.175 1.510 RESID 95 (T): CA 60.756 60.756 65.302 -4.546 RESID 95 (T): CB 71.058 71.058 68.962 2.096 RESID 95 (T): H 8.576 8.576 8.797 -0.221 RESID 96 (T): N 116.817 116.817 115.798 1.019 RESID 96 (T): HA 5.129 5.129 4.865 0.264 RESID 96 (T): C 172.464 172.464 173.433 -0.969 RESID 96 (T): CA 60.762 60.762 61.388 -0.626 RESID 96 (T): CB 71.425 71.425 71.888 -0.463 RESID 96 (T): H 8.205 8.205 7.864 0.341 RESID 97 (T): N 114.324 114.324 113.720 0.604 RESID 97 (T): HA 5.128 5.128 4.443 0.685 RESID 97 (T): C 175.480 175.480 174.469 1.011 RESID 97 (T): CA 60.233 60.233 59.414 0.819 RESID 97 (T): CB 70.415 70.415 70.130 0.285 RESID 97 (T): H 7.128 7.128 8.290 -1.162 RESID 98 (L): N 116.674 116.674 121.653 -4.979 RESID 98 (L): HA 4.075 4.075 3.995 0.080 RESID 98 (L): C 177.892 177.892 176.592 1.300 RESID 98 (L): CA 59.597 59.597 55.474 4.123 RESID 98 (L): CB 41.172 41.172 40.766 0.406 RESID 98 (L): H 8.743 8.743 7.887 0.856 RESID 99 (I): N 122.988 122.988 123.429 -0.441 RESID 99 (I): HA 4.415 4.415 4.234 0.181 RESID 99 (I): C 175.055 175.055 175.944 -0.889 RESID 99 (I): CA 62.183 62.183 61.613 0.570 RESID 99 (I): CB 40.252 40.252 38.831 1.421 RESID 99 (I): H 8.998 8.998 8.075 0.923 RESID 100 (E): N 114.067 114.067 114.949 -0.882 RESID 100 (E): CA 52.910 52.910 53.570 -0.660 RESID 100 (E): CB 31.155 31.155 31.177 -0.022 RESID 100 (E): H 7.332 7.332 7.905 -0.573 RESID 101 (P): HA 4.952 4.952 3.588 1.364 RESID 101 (P): C 175.976 175.976 176.040 -0.064 RESID 101 (P): CA 53.312 53.312 61.861 -8.549 RESID 101 (P): CB 31.598 31.598 32.053 -0.456 RESID 102 (A): N 125.968 125.968 123.635 2.333 RESID 102 (A): HA 4.516 4.516 4.291 0.225 RESID 102 (A): CA 49.852 49.852 50.797 -0.945 RESID 102 (A): CB 17.766 17.766 18.000 -0.234 RESID 102 (A): H 8.232 8.232 8.208 0.024 RESID 103 (P): HA 4.283 4.283 4.388 -0.105 RESID 103 (P): CA 62.435 62.435 63.136 -0.701 RESID 103 (P): CB 32.145 32.145 32.168 -0.023 RESID 104 (R): HA 4.004 4.004 4.137 -0.133 RESID 104 (R): CA 56.660 56.660 57.549 -0.889 RESID 106 (P): C 174.587 174.587 176.315 -1.728 RESID 106 (P): CA 57.867 57.867 64.014 -6.147 RESID 106 (P): CB 31.942 31.942 31.644 0.298 RESID 107 (S): N 121.280 121.280 113.783 7.497 RESID 107 (S): CA 61.772 61.772 58.368 3.404 RESID 107 (S): CB 63.234 63.234 61.644 1.590 RESID 107 (S): H 8.132 8.132 8.237 -0.105 RESID 109 (P): C 177.129 177.129 177.261 -0.132 RESID 109 (P): CA 62.638 62.638 63.943 -1.305 RESID 109 (P): CB 30.970 30.970 31.697 -0.727 RESID 110 (M): N 120.772 120.772 120.495 0.277 RESID 110 (M): C 176.892 176.892 175.355 1.537 RESID 110 (M): CA 55.310 55.310 54.307 1.003 RESID 110 (M): CB 32.202 32.202 31.707 0.495 RESID 110 (M): H 8.430 8.430 7.595 0.835 RESID 111 (G): N 110.158 110.158 112.791 -2.633 RESID 111 (G): C 177.430 177.430 173.887 3.543 RESID 111 (G): CA 44.951 44.951 45.095 -0.144 RESID 111 (G): H 8.384 8.384 8.099 0.285 RESID 112 (S): N 116.762 116.762 120.139 -3.377 RESID 112 (S): CA 55.948 55.948 57.451 -1.503 RESID 112 (S): CB 62.745 62.745 65.374 -2.629 RESID 112 (S): H 8.161 8.161 7.949 0.212 RESID 113 (V): C 176.083 176.083 175.334 0.749 RESID 114 (S): N 119.151 119.151 124.807 -5.656 RESID 114 (S): C 173.638 173.638 173.841 -0.203 RESID 114 (S): CA 58.005 58.005 57.724 0.281 RESID 114 (S): CB 63.169 63.169 63.773 -0.604 RESID 114 (S): H 8.319 8.319 8.486 -0.167 RESID 115 (A): N 126.914 126.914 130.389 -3.475 RESID 115 (A): CA 51.561 51.561 49.498 2.063 RESID 115 (A): CB 17.714 17.714 19.145 -1.431 RESID 115 (A): H 8.197 8.197 8.216 -0.019 RESID 119 (P): C 177.065 177.065 178.049 -0.984 RESID 120 (T): N 113.976 113.976 112.820 1.156 RESID 120 (T): C 174.461 174.461 173.756 0.705 RESID 120 (T): CA 61.215 61.215 62.079 -0.864 RESID 120 (T): CB 69.508 69.508 68.447 1.061 RESID 120 (T): H 8.138 8.138 8.101 0.037 RESID 121 (A): N 125.859 125.859 125.382 0.477 RESID 121 (A): CA 52.281 52.281 51.905 0.376 RESID 121 (A): CB 18.623 18.623 18.271 0.352 RESID 121 (A): H 8.272 8.272 8.175 0.097 RESID 122 (E): C 176.316 176.316 176.906 -0.590 RESID 123 (D): N 120.448 120.448 118.116 2.332 RESID 123 (D): C 175.906 175.906 175.230 0.676 RESID 123 (D): CA 54.167 54.167 56.169 -2.002 RESID 123 (D): CB 40.695 40.695 40.906 -0.211 RESID 123 (D): H 8.181 8.181 8.391 -0.210 RESID 124 (N): N 118.207 118.207 115.970 2.237 RESID 124 (N): C 174.851 174.851 174.490 0.361 RESID 124 (N): CA 52.771 52.771 53.964 -1.193 RESID 124 (N): CB 38.304 38.304 38.550 -0.246 RESID 124 (N): H 8.307 8.307 8.360 -0.053 RESID 125 (L): N 121.311 121.311 119.825 1.486 RESID 125 (L): C 175.750 175.750 176.005 -0.255 RESID 125 (L): CA 54.428 54.428 55.532 -1.104 RESID 125 (L): CB 41.350 41.350 40.886 0.464 RESID 125 (L): H 7.747 7.747 8.372 -0.625 RESID 126 (E): N 122.485 122.485 121.009 1.476 RESID 126 (E): C 174.008 174.008 174.049 -0.041 RESID 126 (E): CA 54.855 54.855 56.557 -1.702 RESID 126 (E): CB 30.472 30.472 30.883 -0.411 RESID 126 (E): H 8.453 8.453 8.099 0.354 RESID 127 (Y): N 122.713 122.713 119.903 2.810 RESID 127 (Y): C 176.859 176.859 175.151 1.708 RESID 127 (Y): CA 56.528 56.528 56.845 -0.317 RESID 127 (Y): CB 40.982 40.982 38.965 2.017 RESID 127 (Y): H 8.469 8.469 8.261 0.208 RESID 128 (V): N 112.432 112.432 124.597 -12.165 RESID 128 (V): C 173.150 173.150 174.378 -1.228 RESID 128 (V): CA 57.940 57.940 61.049 -3.109 RESID 128 (V): CB 34.935 34.935 35.267 -0.331 RESID 128 (V): H 9.078 9.078 9.191 -0.113 RESID 129 (R): N 120.373 120.373 124.579 -4.206 RESID 129 (R): C 176.539 176.539 175.618 0.921 RESID 129 (R): CA 52.534 52.534 53.516 -0.981 RESID 129 (R): CB 32.942 32.942 32.891 0.051 RESID 129 (R): H 9.010 9.010 8.131 0.879 RESID 130 (T): N 116.637 116.637 111.854 4.783 RESID 130 (T): CA 60.618 60.618 60.679 -0.061 RESID 130 (T): CB 69.170 69.170 70.338 -1.168 RESID 130 (T): H 9.045 9.045 8.310 0.735 RESID 131 (L): N 122.910 122.910 123.654 -0.744 RESID 131 (L): C 175.269 175.269 176.420 -1.151 RESID 131 (L): CA 55.122 55.122 54.834 0.288 RESID 131 (L): CB 43.108 43.108 42.267 0.841 RESID 131 (L): H 9.224 9.224 8.574 0.650 RESID 132 (Y): N 112.885 112.885 118.713 -5.828 RESID 132 (Y): C 173.818 173.818 175.027 -1.209 RESID 132 (Y): CA 54.230 54.230 58.886 -4.656 RESID 132 (Y): CB 42.672 42.672 40.645 2.027 RESID 132 (Y): H 7.284 7.284 7.726 -0.442 RESID 133 (D): N 118.003 118.003 119.401 -1.398 RESID 133 (D): C 175.779 175.779 173.907 1.872 RESID 133 (D): CA 54.351 54.351 55.404 -1.053 RESID 133 (D): CB 41.241 41.241 40.373 0.868 RESID 133 (D): H 8.399 8.399 8.435 -0.036 RESID 134 (F): N 121.081 121.081 123.505 -2.424 RESID 134 (F): CA 52.552 52.552 54.389 -1.837 RESID 134 (F): CB 41.217 41.217 41.541 -0.324 RESID 134 (F): H 8.797 8.797 7.356 1.441 RESID 136 (G): C 171.616 171.616 174.100 -2.484 RESID 137 (N): N 119.394 119.394 117.062 2.332 RESID 137 (N): C 174.500 174.500 174.078 0.422 RESID 137 (N): CA 44.670 44.670 54.581 -9.911 RESID 137 (N): H 9.477 9.477 7.920 1.557 RESID 138 (D): N 120.608 120.608 118.906 1.702 RESID 138 (D): C 176.987 176.987 174.639 2.348 RESID 138 (D): CA 52.992 52.992 52.440 0.552 RESID 138 (D): H 8.216 8.216 7.706 0.510 RESID 139 (A): N 124.371 124.371 121.052 3.319 RESID 139 (A): C 178.472 178.472 177.338 1.134 RESID 139 (A): CA 54.513 54.513 52.631 1.882 RESID 139 (A): CB 18.045 18.045 20.061 -2.016 RESID 139 (A): H 8.565 8.565 8.522 0.043 RESID 140 (E): N 115.022 115.022 117.924 -2.902 RESID 140 (E): C 177.027 177.027 175.505 1.522 RESID 140 (E): CA 56.181 56.181 57.733 -1.552 RESID 140 (E): CB 28.619 28.619 31.873 -3.254 RESID 140 (E): H 8.616 8.616 8.240 0.376 RESID 141 (D): N 121.913 121.913 120.707 1.206 RESID 141 (D): C 175.923 175.923 174.896 1.027 RESID 141 (D): CA 54.736 54.736 54.046 0.690 RESID 141 (D): CB 41.305 41.305 42.719 -1.414 RESID 141 (D): H 7.636 7.636 8.016 -0.380 RESID 142 (L): N 127.651 127.651 125.683 1.968 RESID 142 (L): CA 50.955 50.955 52.162 -1.207 RESID 142 (L): CB 42.343 42.343 44.239 -1.896 RESID 142 (L): H 9.479 9.479 8.299 1.180 RESID 143 (P): C 177.924 177.924 175.765 2.159 RESID 144 (F): N 114.483 114.483 121.153 -6.670 RESID 144 (F): C 175.055 175.055 175.006 0.049 RESID 144 (F): CA 55.543 55.543 56.465 -0.923 RESID 144 (F): CB 40.581 40.581 40.813 -0.232 RESID 144 (F): H 8.637 8.637 7.129 1.508 RESID 145 (K): N 121.342 121.342 117.770 3.572 RESID 145 (K): C 176.925 176.925 177.741 -0.816 RESID 145 (K): CA 53.043 53.043 53.693 -0.650 RESID 145 (K): CB 33.804 33.804 35.931 -2.127 RESID 145 (K): H 9.418 9.418 8.726 0.692 RESID 146 (K): N 123.378 123.378 121.335 2.043 RESID 146 (K): CA 57.883 57.883 56.363 1.520 RESID 146 (K): CB 32.008 32.008 30.015 1.993 RESID 146 (K): H 9.002 9.002 8.814 0.188 RESID 147 (G): C 174.315 174.315 172.909 1.406 RESID 148 (E): N 121.392 121.392 120.289 1.103 RESID 148 (E): C 174.998 174.998 175.284 -0.286 RESID 148 (E): CA 56.867 56.867 54.684 2.183 RESID 148 (E): CB 31.649 31.649 32.017 -0.368 RESID 148 (E): H 7.937 7.937 7.671 0.266 RESID 149 (I): N 120.124 120.124 123.276 -3.152 RESID 149 (I): C 176.647 176.647 175.083 1.564 RESID 149 (I): CA 58.621 58.621 61.066 -2.445 RESID 149 (I): CB 36.952 36.952 38.069 -1.117 RESID 149 (I): H 8.346 8.346 8.736 -0.390 RESID 150 (L): N 126.950 126.950 126.050 0.900 RESID 150 (L): CA 51.967 51.967 53.109 -1.142 RESID 150 (L): CB 44.182 44.182 45.664 -1.482 RESID 150 (L): H 8.988 8.988 9.175 -0.187 RESID 151 (V): C 175.670 175.670 175.874 -0.204 RESID 152 (I): N 124.997 124.997 129.105 -4.108 RESID 152 (I): CA 58.331 58.331 60.027 -1.696 RESID 152 (I): CB 34.093 34.093 34.928 -0.835 RESID 152 (I): H 8.673 8.673 8.272 0.401 RESID 153 (I): N 124.710 124.710 126.086 -1.376 RESID 153 (I): C 176.264 176.264 175.254 1.010 RESID 154 (E): N 117.398 117.398 118.539 -1.141 RESID 154 (E): C 173.959 173.959 174.697 -0.738 RESID 154 (E): CA 55.289 55.289 54.493 0.796 RESID 154 (E): CB 32.842 32.842 31.979 0.863 RESID 154 (E): H 7.818 7.818 8.299 -0.481 RESID 155 (K): N 121.130 121.130 124.076 -2.946 RESID 155 (K): CA 53.022 53.022 52.547 0.475 RESID 155 (K): CB 32.663 32.663 33.053 -0.390 RESID 155 (K): H 8.654 8.654 8.660 -0.006 RESID 157 (E): C 175.190 175.190 176.390 -1.200 RESID 157 (E): CA 53.785 53.785 54.265 -0.480 RESID 157 (E): CB 32.685 32.685 31.071 1.614 RESID 158 (E): N 117.425 117.425 120.996 -3.571 RESID 158 (E): C 178.600 178.600 177.522 1.078 RESID 158 (E): CA 59.044 59.044 59.119 -0.075 RESID 158 (E): CB 29.706 29.706 29.957 -0.251 RESID 158 (E): H 8.678 8.678 8.879 -0.201 RESID 159 (Q): N 110.925 110.925 116.712 -5.787 RESID 159 (Q): C 175.539 175.539 175.220 0.319 RESID 159 (Q): CA 54.942 54.942 57.474 -2.532 RESID 159 (Q): CB 28.572 28.572 29.791 -1.219 RESID 159 (Q): H 8.483 8.483 8.697 -0.214 RESID 160 (W): N 120.171 120.171 118.386 1.785 RESID 160 (W): C 173.444 173.444 174.954 -1.510 RESID 160 (W): CA 56.175 56.175 55.993 0.182 RESID 160 (W): CB 31.796 31.796 32.460 -0.664 RESID 160 (W): H 6.826 6.826 7.376 -0.550 RESID 161 (W): N 120.687 120.687 121.998 -1.311 RESID 161 (W): C 174.736 174.736 175.865 -1.129 RESID 161 (W): CA 51.889 51.889 54.483 -2.594 RESID 161 (W): CB 32.772 32.772 31.851 0.921 RESID 161 (W): H 8.462 8.462 9.455 -0.993 RESID 162 (S): N 115.691 115.691 120.385 -4.694 RESID 162 (S): C 174.320 174.320 173.352 0.968 RESID 162 (S): CA 57.011 57.011 58.275 -1.264 RESID 162 (S): CB 63.948 63.948 63.317 0.631 RESID 162 (S): H 8.830 8.830 9.095 -0.265 RESID 163 (A): N 130.630 130.630 128.103 2.527 RESID 163 (A): CA 50.029 50.029 50.151 -0.122 RESID 163 (A): CB 25.500 25.500 21.859 3.641 RESID 163 (A): H 9.585 9.585 8.930 0.655 RESID 164 (R): N 117.526 117.526 121.264 -3.738 RESID 164 (R): C 176.719 176.719 176.739 -0.020 RESID 164 (R): CA 52.975 52.975 54.300 -1.325 RESID 164 (R): CB 34.260 34.260 30.594 3.666 RESID 164 (R): H 9.097 9.097 9.100 -0.003 RESID 165 (N): N 123.935 123.935 122.392 1.543 RESID 165 (N): C 178.484 178.484 175.825 2.659 RESID 165 (N): CA 50.332 50.332 54.806 -4.474 RESID 165 (N): CB 39.487 39.487 39.832 -0.345 RESID 165 (N): H 8.756 8.756 8.889 -0.133 RESID 166 (K): N 118.464 118.464 119.656 -1.192 RESID 166 (K): C 176.967 176.967 177.216 -0.249 RESID 166 (K): CA 58.430 58.430 58.401 0.029 RESID 166 (K): CB 30.918 30.918 32.367 -1.449 RESID 166 (K): H 8.915 8.915 9.256 -0.341 RESID 167 (D): N 118.138 118.138 115.793 2.345 RESID 167 (D): C 176.464 176.464 176.782 -0.318 RESID 167 (D): CA 54.212 54.212 55.376 -1.164 RESID 167 (D): CB 41.178 41.178 41.590 -0.412 RESID 167 (D): H 7.508 7.508 8.543 -1.035 RESID 168 (G): N 107.901 107.901 105.533 2.368 RESID 168 (G): C 173.613 173.613 173.666 -0.053 RESID 168 (G): CA 44.783 44.783 44.655 0.128 RESID 168 (G): H 8.173 8.173 7.622 0.551 RESID 169 (R): N 124.324 124.324 121.954 2.370 RESID 169 (R): CA 56.106 56.106 56.562 -0.456 RESID 169 (R): CB 29.648 29.648 31.224 -1.576 RESID 169 (R): H 7.998 7.998 7.981 0.017 RESID 170 (V): C 177.590 177.590 175.199 2.391 RESID 171 (G): N 112.582 112.582 113.434 -0.852 RESID 171 (G): C 170.991 170.991 172.681 -1.690 RESID 171 (G): CA 45.361 45.361 44.590 0.771 RESID 171 (G): H 9.013 9.013 8.414 0.599 RESID 172 (M): N 117.368 117.368 121.204 -3.836 RESID 172 (M): C 177.921 177.921 176.443 1.478 RESID 172 (M): CA 53.536 53.536 56.850 -3.314 RESID 172 (M): CB 30.838 30.838 33.834 -2.997 RESID 172 (M): H 8.885 8.885 9.250 -0.365 RESID 173 (I): N 113.130 113.130 117.300 -4.170 RESID 173 (I): CA 56.284 56.284 57.969 -1.685 RESID 173 (I): CB 40.870 40.870 40.452 0.418 RESID 173 (I): H 9.704 9.704 9.365 0.339 RESID 174 (P): C 176.714 176.714 177.554 -0.840 RESID 174 (P): CA 66.290 66.290 61.674 4.616 RESID 174 (P): CB 28.993 28.993 30.636 -1.643 RESID 175 (V): N 128.066 128.066 124.977 3.089 RESID 175 (V): CA 59.356 59.356 67.183 -7.827 RESID 175 (V): H 7.327 7.327 8.251 -0.924 RESID 176 (P): C 176.351 176.351 176.622 -0.271 RESID 177 (Y): N 115.756 115.756 114.545 1.211 RESID 177 (Y): C 175.011 175.011 175.405 -0.394 RESID 177 (Y): CA 56.756 56.756 56.690 0.066 RESID 177 (Y): CB 37.507 37.507 38.857 -1.350 RESID 177 (Y): H 7.784 7.784 7.414 0.370 RESID 178 (V): N 111.428 111.428 115.472 -4.044 RESID 178 (V): C 173.417 173.417 175.768 -2.351 RESID 178 (V): CA 58.307 58.307 59.401 -1.095 RESID 178 (V): CB 34.602 34.602 34.383 0.219 RESID 178 (V): H 7.801 7.801 7.394 0.407 RESID 179 (E): N 118.581 118.581 120.216 -1.635 RESID 179 (E): C 175.225 175.225 175.625 -0.400 RESID 179 (E): CA 53.114 53.114 55.898 -2.784 RESID 179 (E): CB 32.712 32.712 30.247 2.465 RESID 179 (E): H 8.819 8.819 8.362 0.457 RESID 180 (K): N 124.167 124.167 121.627 2.540 RESID 180 (K): C 176.303 176.303 176.316 -0.013 RESID 180 (K): CA 57.318 57.318 57.089 0.229 RESID 180 (K): CB 31.675 31.675 33.009 -1.334 RESID 180 (K): H 8.775 8.775 8.116 0.659 RESID 181 (L): N 125.157 125.157 126.277 -1.120 RESID 181 (L): C 176.462 176.462 176.252 0.210 RESID 181 (L): CA 54.470 54.470 54.418 0.052 RESID 181 (L): CB 41.625 41.625 43.159 -1.534 RESID 181 (L): H 8.084 8.084 8.336 -0.252 RESID 182 (V): N 123.167 123.167 121.665 1.502 RESID 182 (V): C 175.983 175.983 174.991 0.992 RESID 182 (V): CA 61.613 61.613 63.542 -1.929 RESID 182 (V): CB 32.085 32.085 30.228 1.857 RESID 182 (V): H 8.345 8.345 8.626 -0.281 RESID 183 (R): N 125.775 125.775 122.191 3.584 RESID 183 (R): CA 57.801 57.801 55.592 2.209 RESID 183 (R): CB 30.091 30.091 31.809 -1.718 RESID 183 (R): H 8.530 8.530 8.216 0.314 RESID 184 (S): C 173.239 173.239 175.017 -1.778 RESID 185 (S): N 116.511 116.511 120.492 -3.981 RESID 185 (S): CA 58.428 58.428 61.420 -2.992 RESID 185 (S): CB 69.737 69.737 61.871 7.866 RESID 185 (S): H 7.944 7.944 7.858 0.086 RESID 190 (H): C 176.953 176.953 176.126 0.827 RESID 190 (H): CA 54.229 54.229 57.335 -3.106 RESID 190 (H): CB 35.112 35.112 30.778 4.334 RESID 191 (G): N 109.491 109.491 108.360 1.131 RESID 191 (G): C 172.295 172.295 173.120 -0.825 RESID 191 (G): CA 45.227 45.227 44.795 0.432 RESID 191 (G): H 8.719 8.719 8.241 0.478 RESID 192 (N): N 118.700 118.700 117.712 0.988 RESID 192 (N): HA 4.312 4.312 5.055 -0.743 RESID 192 (N): C 176.369 176.369 174.885 1.484 RESID 192 (N): CA 57.787 57.787 52.659 5.128 RESID 192 (N): H 7.508 7.508 8.333 -0.825 RESID 193 (R): N 120.743 120.743 122.130 -1.387 RESID 193 (R): H 9.032 9.032 8.819 0.213 RESID 197 (S): HA 4.388 4.388 4.915 -0.527 RESID 197 (S): C 174.133 174.133 173.646 0.487 RESID 197 (S): CA 58.128 58.128 58.145 -0.017 RESID 197 (S): CB 62.966 62.966 63.110 -0.144 RESID 198 (Y): N 121.435 121.435 125.322 -3.887 RESID 198 (Y): HA 4.543 4.543 4.711 -0.168 RESID 198 (Y): C 176.230 176.230 175.578 0.652 RESID 198 (Y): CA 57.536 57.536 57.355 0.181 RESID 198 (Y): CB 38.279 38.279 39.948 -1.669 RESID 198 (Y): H 8.071 8.071 8.261 -0.190 RESID 199 (G): N 110.039 110.039 108.247 1.792 RESID 199 (G): C 173.475 173.475 174.011 -0.536 RESID 199 (G): CA 44.805 44.805 45.012 -0.207 RESID 199 (G): H 8.162 8.162 8.903 -0.741 RESID 200 (I): N 121.530 121.530 120.927 0.603 RESID 200 (I): CA 58.102 58.102 56.916 1.186 RESID 200 (I): CB 37.760 37.760 38.178 -0.418 RESID 200 (I): H 7.851 7.851 7.694 0.157 RESID 201 (P): C 176.485 176.485 176.347 0.138 RESID 201 (P): CA 53.893 53.893 62.692 -8.799 RESID 201 (P): CB 29.042 29.042 31.016 -1.974 RESID 202 (E): N 122.468 122.468 125.175 -2.707 RESID 202 (E): CA 62.490 62.490 54.959 7.530 RESID 202 (E): CB 31.170 31.170 29.481 1.689 RESID 202 (E): H 8.328 8.328 8.227 0.101 RESID 203 (P): CA 62.803 62.803 62.664 0.139 RESID 203 (P): CB 31.220 31.220 32.299 -1.079 RESID 204 (A): N 123.251 123.251 122.164 1.087 RESID 204 (A): HA 4.180 4.180 4.573 -0.393 RESID 204 (A): CA 52.124 52.124 51.655 0.469 RESID 204 (A): CB 18.892 18.892 20.401 -1.509 RESID 204 (A): H 8.308 8.308 8.325 -0.017 RESID 205 (H): N 117.874 117.874 121.655 -3.781 RESID 205 (H): C 173.282 173.282 175.322 -2.040 RESID 205 (H): H 8.045 8.045 8.744 -0.699 RESID 206 (A): N 125.519 125.519 122.784 2.735 RESID 206 (A): HA 4.204 4.204 4.073 0.131 RESID 206 (A): CA 40.196 40.196 52.246 -12.050 RESID 206 (A): CB 19.407 19.407 17.750 1.657 RESID 206 (A): H 8.061 8.061 8.179 -0.118 RESID 207 (Y): N 120.381 120.381 117.247 3.134 RESID 207 (Y): HA 4.570 4.570 4.011 0.559 RESID 207 (Y): CA 52.572 52.572 59.745 -7.173 RESID 207 (Y): CB 41.333 41.333 37.072 4.261 RESID 207 (Y): H 8.199 8.199 8.612 -0.413 RESID 208 (A): HA 4.281 4.281 4.358 -0.077 RESID 208 (A): C 177.736 177.736 176.617 1.119 RESID 208 (A): CA 52.084 52.084 52.123 -0.040 RESID 208 (A): CB 18.999 18.999 18.072 0.927 RESID 209 (Q): N 119.295 119.295 121.802 -2.507 RESID 209 (Q): CA 61.474 61.474 56.184 5.290 RESID 209 (Q): CB 32.039 32.039 27.538 4.501 RESID 209 (Q): H 8.125 8.125 8.007 0.118 RESID 210 (P): HA 4.395 4.395 4.672 -0.277 RESID 210 (P): CA 62.584 62.584 62.214 0.370 RESID 211 (Q): HA 4.377 4.377 4.381 -0.004 RESID 211 (Q): CA 55.859 55.859 56.818 -0.959 RESID 211 (Q): CB 29.577 29.577 29.979 -0.402 RESID 212 (T): C 176.551 176.551 174.541 2.010 RESID 212 (T): CB 69.890 69.890 67.627 2.263 RESID 213 (T): N 108.487 108.487 114.265 -5.778 RESID 213 (T): CA 61.236 61.236 64.009 -2.773 RESID 213 (T): CB 69.091 69.091 68.996 0.095 RESID 213 (T): H 8.243 8.243 7.988 0.255 RESID 214 (T): N 119.445 119.445 116.618 2.827 RESID 214 (T): CA 59.425 59.425 60.074 -0.649 RESID 214 (T): CB 69.251 69.251 69.148 0.103 RESID 214 (T): H 8.188 8.188 7.739 0.449 RESID 215 (P): HA 4.361 4.361 4.366 -0.005 RESID 215 (P): C 175.422 175.422 175.759 -0.337 RESID 215 (P): CA 63.320 63.320 64.276 -0.956 RESID 215 (P): CB 31.918 31.918 32.116 -0.198 RESID 216 (L): N 121.602 121.602 118.070 3.532 RESID 216 (L): CA 52.203 52.203 52.391 -0.188 RESID 216 (L): CB 42.451 42.451 43.885 -1.434 RESID 216 (L): H 7.891 7.891 7.535 0.356 RESID 217 (P): HA 4.398 4.398 4.544 -0.146 RESID 217 (P): C 176.577 176.577 175.548 1.029 RESID 217 (P): CA 62.984 62.984 63.230 -0.246 RESID 217 (P): CB 32.056 32.056 31.039 1.017 RESID 218 (A): N 124.087 124.087 125.238 -1.151 RESID 218 (A): HA 4.309 4.309 4.452 -0.143 RESID 218 (A): C 177.844 177.844 175.497 2.347 RESID 218 (A): CA 52.379 52.379 51.944 0.435 RESID 218 (A): CB 19.133 19.133 20.723 -1.590 RESID 218 (A): H 8.261 8.261 7.553 0.708 RESID 219 (V): N 118.942 118.942 119.394 -0.452 RESID 219 (V): HA 4.142 4.142 4.420 -0.278 RESID 219 (V): CA 62.102 62.102 62.914 -0.812 RESID 219 (V): CB 32.923 32.923 32.781 0.142 RESID 219 (V): H 8.049 8.049 8.267 -0.218 RESID 220 (S): N 119.207 119.207 114.107 5.100 RESID 220 (S): HA 4.436 4.436 4.671 -0.235 RESID 220 (S): CA 57.813 57.813 57.544 0.269 RESID 220 (S): CB 63.375 63.375 64.089 -0.714 RESID 220 (S): H 8.275 8.275 8.325 -0.050 RESID 221 (G): N 110.973 110.973 108.555 2.418 RESID 221 (G): C 173.962 173.962 173.163 0.799 RESID 221 (G): CA 45.286 45.286 45.395 -0.110 RESID 221 (G): H 8.374 8.374 8.100 0.274 RESID 222 (S): N 115.516 115.516 117.039 -1.523 RESID 222 (S): HA 4.763 4.763 4.363 0.400 RESID 222 (S): CA 56.407 56.407 57.628 -1.221 RESID 222 (S): CB 63.993 63.993 63.704 0.289 RESID 222 (S): H 8.155 8.155 8.347 -0.192 RESID 223 (P): HA 4.417 4.417 4.653 -0.236 RESID 223 (P): CA 63.805 63.805 62.654 1.151 RESID 223 (P): CB 32.090 32.090 32.358 -0.268 RESID 224 (G): N 109.149 109.149 106.661 2.488 RESID 224 (G): C 173.813 173.813 172.902 0.911 RESID 224 (G): CA 44.512 44.512 45.225 -0.713 RESID 224 (G): H 8.376 8.376 8.431 -0.055 RESID 225 (A): N 123.599 123.599 123.306 0.293 RESID 225 (A): C 177.341 177.341 176.679 0.662 RESID 225 (A): CA 51.878 51.878 52.058 -0.180 RESID 225 (A): CB 19.169 19.169 17.308 1.861 RESID 225 (A): H 7.959 7.959 8.428 -0.469 RESID 226 (A): N 123.218 123.218 125.916 -2.698 RESID 226 (A): HA 4.350 4.350 4.368 -0.018 RESID 226 (A): C 177.520 177.520 177.988 -0.468 RESID 226 (A): CA 52.535 52.535 52.915 -0.380 RESID 226 (A): CB 19.171 19.171 19.566 -0.395 RESID 226 (A): H 8.169 8.169 7.937 0.232 RESID 227 (I): N 120.086 120.086 120.474 -0.388 RESID 227 (I): HA 4.201 4.201 4.218 -0.017 RESID 227 (I): C 174.814 174.814 175.204 -0.390 RESID 227 (I): CA 60.929 60.929 61.290 -0.361 RESID 227 (I): CB 38.872 38.872 37.287 1.585 RESID 227 (I): H 8.037 8.037 7.978 0.059 RESID 228 (T): N 117.224 117.224 122.300 -5.076 RESID 228 (T): HA 4.203 4.203 4.722 -0.519 RESID 228 (T): CA 57.108 57.108 58.747 -1.639 RESID 228 (T): CB 69.945 69.945 69.579 0.366 RESID 228 (T): H 7.775 7.775 8.339 -0.564 RESID 229 (P): HA 4.750 4.750 4.605 0.145 RESID 229 (P): CA 62.480 62.480 63.933 -1.453 RESID 229 (P): CB 33.995 33.995 32.261 1.734 RESID 230 (L): N 123.629 123.629 116.346 7.283 RESID 230 (L): CA 53.076 53.076 56.027 -2.951 RESID 230 (L): CB 40.608 40.608 40.629 -0.021 RESID 230 (L): H 8.453 8.453 7.670 0.783 RESID 231 (P): HA 4.412 4.412 4.224 0.188 RESID 231 (P): C 176.571 176.571 178.077 -1.506 RESID 231 (P): CA 63.225 63.225 65.937 -2.712 RESID 231 (P): CB 31.191 31.191 31.662 -0.471 RESID 232 (S): N 115.169 115.169 115.692 -0.523 RESID 232 (S): HA 4.450 4.450 4.615 -0.165 RESID 232 (S): CA 58.604 58.604 57.461 1.143 RESID 232 (S): CB 63.962 63.962 62.909 1.053 RESID 232 (S): H 8.280 8.280 8.018 0.262 RESID 233 (T): N 115.155 115.155 117.780 -2.625 RESID 233 (T): HA 4.351 4.351 4.723 -0.372 RESID 233 (T): C 177.237 177.237 174.190 3.047 RESID 233 (T): CA 61.939 61.939 60.674 1.265 RESID 233 (T): CB 68.986 68.986 71.210 -2.224 RESID 233 (T): H 8.096 8.096 7.934 0.162 RESID 234 (Q): N 122.040 122.040 121.728 0.312 RESID 234 (Q): HA 4.681 4.681 4.334 0.347 RESID 234 (Q): C 176.177 176.177 175.952 0.225 RESID 234 (Q): CA 55.861 55.861 56.240 -0.379 RESID 234 (Q): CB 28.583 28.583 29.751 -1.168 RESID 234 (Q): H 8.256 8.256 8.558 -0.302 RESID 235 (N): N 119.506 119.506 116.553 2.953 RESID 235 (N): HA 4.775 4.775 4.488 0.287 RESID 235 (N): C 174.974 174.974 174.745 0.229 RESID 235 (N): CA 53.191 53.191 53.539 -0.348 RESID 235 (N): CB 38.511 38.511 38.256 0.255 RESID 235 (N): H 8.346 8.346 8.217 0.129 RESID 236 (G): N 109.378 109.378 108.008 1.370 RESID 236 (G): CA 44.023 44.023 44.697 -0.674 RESID 236 (G): H 7.939 7.939 8.515 -0.576 RESID 237 (P): HA 4.336 4.336 4.372 -0.036 RESID 237 (P): C 175.942 175.942 175.650 0.292 RESID 237 (P): CA 62.797 62.797 62.502 0.295 RESID 237 (P): CB 27.421 27.421 32.131 -4.710 RESID 238 (V): N 120.535 120.535 122.955 -2.420 RESID 238 (V): HA 4.195 4.195 3.991 0.204 RESID 238 (V): C 173.775 173.775 174.327 -0.552 RESID 238 (V): CA 61.173 61.173 62.189 -1.016 RESID 238 (V): CB 38.328 38.328 32.344 5.984 RESID 238 (V): H 7.986 7.986 7.706 0.280 RESID 239 (F): N 123.522 123.522 126.497 -2.975 RESID 239 (F): HA 5.539 5.539 5.151 0.388 RESID 239 (F): C 174.207 174.207 175.022 -0.815 RESID 239 (F): CA 56.993 56.993 56.164 0.829 RESID 239 (F): CB 41.743 41.743 41.196 0.547 RESID 239 (F): H 8.927 8.927 8.512 0.415 RESID 240 (A): N 120.871 120.871 126.427 -5.556 RESID 240 (A): HA 5.352 5.352 5.159 0.193 RESID 240 (A): C 174.639 174.639 175.439 -0.800 RESID 240 (A): CA 49.736 49.736 50.219 -0.483 RESID 240 (A): CB 23.480 23.480 22.585 0.895 RESID 240 (A): H 9.398 9.398 8.647 0.751 RESID 241 (K): N 121.227 121.227 123.735 -2.508 RESID 241 (K): HA 5.373 5.373 5.203 0.170 RESID 241 (K): C 176.772 176.772 176.024 0.748 RESID 241 (K): CA 53.128 53.128 54.724 -1.596 RESID 241 (K): CB 34.850 34.850 34.778 0.072 RESID 241 (K): H 8.947 8.947 8.516 0.431 RESID 242 (A): N 126.833 126.833 130.725 -3.892 RESID 242 (A): HA 4.764 4.764 4.669 0.095 RESID 242 (A): C 178.506 178.506 178.052 0.454 RESID 242 (A): CA 52.788 52.788 52.083 0.705 RESID 242 (A): CB 19.084 19.084 18.752 0.332 RESID 242 (A): H 9.373 9.373 9.037 0.336 RESID 243 (I): N 118.731 118.731 119.705 -0.974 RESID 243 (I): HA 4.454 4.454 4.130 0.325 RESID 243 (I): C 174.773 174.773 176.137 -1.364 RESID 243 (I): CA 60.613 60.613 62.610 -1.997 RESID 243 (I): CB 39.232 39.232 38.716 0.516 RESID 243 (I): H 8.933 8.933 8.786 0.147 RESID 244 (Q): N 121.616 121.616 119.331 2.285 RESID 244 (Q): HA 4.283 4.283 4.553 -0.270 RESID 244 (Q): C 172.815 172.815 174.516 -1.701 RESID 244 (Q): CA 54.750 54.750 54.157 0.592 RESID 244 (Q): CB 31.469 31.469 32.664 -1.195 RESID 244 (Q): H 7.438 7.438 7.554 -0.116 RESID 245 (K): N 124.215 124.215 122.723 1.492 RESID 245 (K): HA 3.962 3.962 4.305 -0.343 RESID 245 (K): C 175.679 175.679 176.413 -0.734 RESID 245 (K): CA 56.413 56.413 57.412 -0.999 RESID 245 (K): CB 32.847 32.847 33.036 -0.189 RESID 245 (K): H 8.318 8.318 8.555 -0.237 RESID 246 (R): N 127.327 127.327 122.097 5.230 RESID 246 (R): HA 4.221 4.221 4.741 -0.520 RESID 246 (R): CA 56.279 56.279 55.114 1.165 RESID 246 (R): CB 32.987 32.987 32.302 0.685 RESID 246 (R): H 9.248 9.248 8.925 0.323 RESID 249 (C): HA 4.260 4.260 4.447 -0.187 RESID 249 (C): CA 55.886 55.886 56.757 -0.871 RESID 249 (C): CB 34.146 34.146 29.346 4.800 RESID 250 (A): HA 3.926 3.926 4.108 -0.182 RESID 250 (A): CA 54.344 54.344 54.353 -0.009 RESID 250 (A): CB 18.342 18.342 18.719 -0.377 RESID 251 (Y): N 110.618 110.618 114.945 -4.327 RESID 251 (Y): HA 4.489 4.489 4.727 -0.238 RESID 251 (Y): C 175.286 175.286 174.696 0.590 RESID 251 (Y): CA 56.137 56.137 53.826 2.311 RESID 251 (Y): CB 37.203 37.203 37.042 0.161 RESID 251 (Y): H 7.037 7.037 7.348 -0.311 RESID 252 (D): N 121.835 121.835 122.839 -1.004 RESID 252 (D): HA 4.763 4.763 4.442 0.321 RESID 252 (D): CA 52.351 52.351 55.058 -2.707 RESID 252 (D): CB 39.995 39.995 40.715 -0.720 RESID 252 (D): H 7.339 7.339 7.561 -0.222 RESID 253 (K): N 123.177 123.177 124.737 -1.560 RESID 253 (K): HA 4.270 4.270 4.537 -0.267 RESID 253 (K): C 177.724 177.724 175.805 1.919 RESID 253 (K): CA 57.036 57.036 56.150 0.886 RESID 253 (K): H 8.396 8.396 8.388 0.008 RESID 254 (T): N 108.317 108.317 113.291 -4.974 RESID 254 (T): HA 4.517 4.517 4.568 -0.051 RESID 254 (T): C 174.012 174.012 172.826 1.186 RESID 254 (T): CA 61.036 61.036 62.139 -1.103 RESID 254 (T): CB 69.307 69.307 69.299 0.008 RESID 254 (T): H 8.217 8.217 7.827 0.390 RESID 255 (A): N 124.762 124.762 125.882 -1.120 RESID 255 (A): HA 4.524 4.524 4.960 -0.436 RESID 255 (A): C 176.630 176.630 175.359 1.271 RESID 255 (A): CA 51.352 51.352 50.060 1.292 RESID 255 (A): CB 20.135 20.135 20.241 -0.107 RESID 255 (A): H 7.096 7.096 8.748 -1.652 RESID 256 (L): N 124.379 124.379 123.496 0.883 RESID 256 (L): HA 4.328 4.328 4.264 0.064 RESID 256 (L): C 176.007 176.007 175.576 0.431 RESID 256 (L): CA 53.502 53.502 54.814 -1.312 RESID 256 (L): CB 44.665 44.665 43.301 1.364 RESID 256 (L): H 8.889 8.889 8.510 0.379 RESID 257 (A): N 129.619 129.619 125.759 3.860 RESID 257 (A): HA 4.445 4.445 5.026 -0.581 RESID 257 (A): C 176.813 176.813 176.185 0.628 RESID 257 (A): CA 51.179 51.179 50.834 0.345 RESID 257 (A): CB 18.973 18.973 20.046 -1.073 RESID 257 (A): H 8.529 8.529 8.148 0.381 RESID 258 (L): N 119.300 119.300 124.515 -5.215 RESID 258 (L): HA 4.782 4.782 4.750 0.032 RESID 258 (L): CA 53.259 53.259 53.916 -0.658 RESID 258 (L): CB 45.972 45.972 46.195 -0.223 RESID 258 (L): H 8.505 8.505 9.077 -0.572 RESID 259 (E): N 123.919 123.919 121.934 1.985 RESID 259 (E): HA 4.516 4.516 4.549 -0.033 RESID 259 (E): C 175.795 175.795 175.299 0.496 RESID 259 (E): CA 52.896 52.896 54.089 -1.193 RESID 259 (E): H 8.943 8.943 8.524 0.419 RESID 260 (V): N 122.122 122.122 119.256 2.866 RESID 260 (V): HA 2.923 2.923 4.318 -1.395 RESID 260 (V): C 177.964 177.964 177.378 0.586 RESID 260 (V): CA 65.417 65.417 63.385 2.032 RESID 260 (V): CB 30.668 30.668 31.367 -0.699 RESID 260 (V): H 8.956 8.956 8.382 0.574 RESID 261 (G): N 116.009 116.009 117.147 -1.138 RESID 261 (G): C 176.288 176.288 173.601 2.687 RESID 261 (G): CA 44.210 44.210 44.671 -0.461 RESID 261 (G): H 8.799 8.799 9.061 -0.262 RESID 262 (D): N 121.945 121.945 120.678 1.267 RESID 262 (D): HA 4.423 4.423 4.870 -0.447 RESID 262 (D): C 175.381 175.381 175.427 -0.046 RESID 262 (D): CA 55.243 55.243 52.803 2.440 RESID 262 (D): CB 41.819 41.819 42.577 -0.758 RESID 262 (D): H 8.180 8.180 7.638 0.542 RESID 263 (I): N 121.452 121.452 123.669 -2.217 RESID 263 (I): HA 4.707 4.707 4.661 0.046 RESID 263 (I): C 174.996 174.996 176.209 -1.213 RESID 263 (I): CA 59.289 59.289 59.572 -0.283 RESID 263 (I): CB 36.987 36.987 37.505 -0.518 RESID 263 (I): H 8.460 8.460 8.601 -0.141 RESID 264 (V): N 128.756 128.756 129.560 -0.804 RESID 264 (V): HA 4.309 4.309 3.987 0.322 RESID 264 (V): C 175.486 175.486 175.213 0.273 RESID 264 (V): CA 59.091 59.091 62.043 -2.952 RESID 264 (V): CB 34.541 34.541 31.498 3.043 RESID 264 (V): H 9.479 9.479 9.124 0.355 RESID 265 (K): N 128.101 128.101 130.340 -2.239 RESID 265 (K): HA 4.342 4.342 4.104 0.238 RESID 265 (K): C 175.531 175.531 174.884 0.647 RESID 265 (K): CA 55.620 55.620 56.023 -0.403 RESID 265 (K): CB 33.149 33.149 32.136 1.013 RESID 265 (K): H 8.715 8.715 8.559 0.156 RESID 266 (V): N 129.537 129.537 127.561 1.976 RESID 266 (V): HA 4.333 4.333 4.492 -0.159 RESID 266 (V): C 176.166 176.166 174.564 1.602 RESID 266 (V): CA 63.339 63.339 60.632 2.707 RESID 266 (V): CB 30.712 30.712 34.302 -3.590 RESID 266 (V): H 9.073 9.073 7.787 1.286 RESID 267 (T): N 120.020 120.020 123.238 -3.218 RESID 267 (T): HA 4.189 4.189 4.339 -0.150 RESID 267 (T): C 176.054 176.054 175.305 0.749 RESID 267 (T): CA 62.204 62.204 63.310 -1.106 RESID 267 (T): CB 68.200 68.200 69.196 -0.996 RESID 267 (T): H 9.130 9.130 8.358 0.772 RESID 268 (R): N 120.839 120.839 123.648 -2.809 RESID 268 (R): HA 4.236 4.236 4.549 -0.313 RESID 268 (R): CA 56.321 56.321 55.139 1.182 RESID 268 (R): CB 33.049 33.049 30.938 2.111 RESID 268 (R): H 7.631 7.631 7.751 -0.120 RESID 269 (M): N 125.443 125.443 125.389 0.054 RESID 269 (M): C 174.392 174.392 174.919 -0.527 RESID 269 (M): H 8.532 8.532 8.577 -0.045 RESID 270 (N): N 119.125 119.125 122.090 -2.965 RESID 270 (N): HA 4.546 4.546 5.019 -0.473 RESID 270 (N): C 172.133 172.133 175.479 -3.346 RESID 270 (N): CA 53.639 53.639 52.294 1.345 RESID 270 (N): CB 39.845 39.845 39.215 0.630 RESID 270 (N): H 6.631 6.631 8.483 -1.852 RESID 271 (I): N 122.532 122.532 118.209 4.323 RESID 271 (I): HA 4.417 4.417 4.080 0.337 RESID 271 (I): CA 63.348 63.348 62.190 1.159 RESID 271 (I): CB 38.198 38.198 38.112 0.086 RESID 271 (I): H 8.565 8.565 8.578 -0.013 RESID 272 (N): HA 4.527 4.527 4.545 -0.018 RESID 272 (N): C 176.259 176.259 176.268 -0.009 RESID 272 (N): CA 53.225 53.225 53.654 -0.429 RESID 272 (N): CB 37.565 37.565 38.692 -1.127 RESID 273 (G): N 107.043 107.043 108.673 -1.630 RESID 273 (G): C 173.216 173.216 172.663 0.553 RESID 273 (G): CA 45.299 45.299 44.735 0.564 RESID 273 (G): H 8.086 8.086 8.054 0.032 RESID 274 (Q): N 120.624 120.624 121.568 -0.944 RESID 274 (Q): HA 4.551 4.551 4.304 0.247 RESID 274 (Q): C 175.039 175.039 175.383 -0.344 RESID 274 (Q): CA 54.556 54.556 55.336 -0.780 RESID 274 (Q): CB 33.698 33.698 28.972 4.726 RESID 274 (Q): H 8.045 8.045 7.915 0.130 RESID 275 (W): N 125.596 125.596 125.018 0.578 RESID 275 (W): HA 4.588 4.588 4.596 -0.008 RESID 275 (W): C 172.832 172.832 175.553 -2.721 RESID 275 (W): CA 55.296 55.296 54.606 0.690 RESID 275 (W): CB 31.393 31.393 30.233 1.160 RESID 275 (W): H 8.484 8.484 7.849 0.635 RESID 276 (E): N 119.012 119.012 121.415 -2.403 RESID 276 (E): HA 5.190 5.190 4.990 0.200 RESID 276 (E): C 176.553 176.553 175.982 0.571 RESID 276 (E): CA 54.288 54.288 55.356 -1.068 RESID 276 (E): CB 32.851 32.851 31.482 1.369 RESID 276 (E): H 8.643 8.643 8.289 0.354 RESID 277 (G): N 111.364 111.364 113.145 -1.781 RESID 277 (G): C 170.707 170.707 172.918 -2.211 RESID 277 (G): CA 46.723 46.723 43.884 2.839 RESID 277 (G): H 9.072 9.072 8.619 0.453 RESID 278 (E): N 117.733 117.733 124.067 -6.334 RESID 278 (E): HA 5.748 5.748 4.938 0.810 RESID 278 (E): C 176.051 176.051 175.653 0.398 RESID 278 (E): CA 53.620 53.620 54.802 -1.182 RESID 278 (E): CB 33.742 33.742 30.535 3.207 RESID 278 (E): H 8.810 8.810 8.271 0.539 RESID 279 (V): N 123.834 123.834 125.171 -1.337 RESID 279 (V): HA 4.404 4.404 4.403 0.001 RESID 279 (V): C 175.289 175.289 176.063 -0.774 RESID 279 (V): CA 61.166 61.166 60.914 0.252 RESID 279 (V): CB 34.123 34.123 34.176 -0.053 RESID 279 (V): H 8.887 8.887 8.800 0.087 RESID 280 (N): N 126.025 126.025 126.077 -0.052 RESID 280 (N): HA 4.435 4.435 4.340 0.095 RESID 280 (N): C 175.205 175.205 175.384 -0.179 RESID 280 (N): CA 45.615 45.615 53.446 -7.831 RESID 280 (N): CB 37.386 37.386 37.117 0.269 RESID 280 (N): H 9.322 9.322 9.229 0.093 RESID 281 (G): N 104.588 104.588 104.183 0.405 RESID 281 (G): C 173.944 173.944 173.398 0.546 RESID 281 (G): CA 45.224 45.224 44.784 0.440 RESID 281 (G): H 8.768 8.768 8.302 0.466 RESID 282 (R): N 122.567 122.567 121.235 1.332 RESID 282 (R): HA 4.559 4.559 4.674 -0.115 RESID 282 (R): C 174.350 174.350 174.085 0.265 RESID 282 (R): CA 54.933 54.933 54.781 0.152 RESID 282 (R): CB 31.765 31.765 33.338 -1.573 RESID 282 (R): H 8.149 8.149 7.996 0.153 RESID 283 (K): N 121.565 121.565 126.075 -4.510 RESID 283 (K): HA 5.584 5.584 5.632 -0.048 RESID 283 (K): CA 54.143 54.143 54.654 -0.511 RESID 283 (K): CB 36.040 36.040 34.500 1.540 RESID 283 (K): H 8.424 8.424 8.550 -0.126 RESID 284 (G): C 173.006 173.006 172.322 0.684 RESID 284 (G): CA 45.886 45.886 45.421 0.465 RESID 285 (L): N 119.673 119.673 123.562 -3.889 RESID 285 (L): HA 5.718 5.718 5.398 0.320 RESID 285 (L): C 178.657 178.657 176.462 2.195 RESID 285 (L): CA 53.656 53.656 54.643 -0.987 RESID 285 (L): CB 44.813 44.813 42.307 2.506 RESID 285 (L): H 8.734 8.734 8.861 -0.127 RESID 286 (F): N 118.785 118.785 121.762 -2.977 RESID 286 (F): HA 4.521 4.521 5.051 -0.530 RESID 286 (F): CA 57.592 57.592 54.176 3.416 RESID 286 (F): CB 40.669 40.669 39.785 0.884 RESID 286 (F): H 9.120 9.120 8.902 0.218 RESID 287 (P): HA 4.385 4.385 4.450 -0.065 RESID 287 (P): CA 62.814 62.814 61.485 1.329 RESID 287 (P): CB 32.133 32.133 31.976 0.157 RESID 288 (F): C 174.837 174.837 176.173 -1.336 RESID 288 (F): CA 59.020 59.020 60.221 -1.201 RESID 288 (F): CB 34.987 34.987 36.967 -1.980 RESID 289 (T): N 107.865 107.865 112.715 -4.850 RESID 289 (T): HA 3.589 3.589 4.045 -0.456 RESID 289 (T): C 176.125 176.125 174.838 1.287 RESID 289 (T): CA 62.243 62.243 64.518 -2.275 RESID 289 (T): CB 69.365 69.365 67.885 1.480 RESID 289 (T): H 6.453 6.453 7.654 -1.201 RESID 290 (H): N 119.462 119.462 118.405 1.057 RESID 290 (H): HA 4.196 4.196 4.715 -0.519 RESID 290 (H): C 175.165 175.165 174.007 1.158 RESID 290 (H): CA 57.635 57.635 56.644 0.991 RESID 290 (H): CB 29.840 29.840 31.921 -2.081 RESID 290 (H): H 7.835 7.835 8.033 -0.198 RESID 291 (V): N 110.050 110.050 112.600 -2.550 RESID 291 (V): HA 5.445 5.445 5.036 0.409 RESID 291 (V): C 173.386 173.386 174.532 -1.146 RESID 291 (V): CA 57.794 57.794 59.663 -1.869 RESID 291 (V): CB 35.784 35.784 34.830 0.954 RESID 291 (V): H 7.562 7.562 7.385 0.177 RESID 292 (K): N 119.445 119.445 122.209 -2.764 RESID 292 (K): HA 4.857 4.857 4.910 -0.053 RESID 292 (K): C 176.512 176.512 175.408 1.104 RESID 292 (K): CA 54.647 54.647 54.664 -0.017 RESID 292 (K): CB 35.665 35.665 36.033 -0.368 RESID 292 (K): H 8.753 8.753 8.114 0.639 RESID 293 (I): N 128.707 128.707 125.052 3.655 RESID 293 (I): HA 4.509 4.509 4.478 0.031 RESID 293 (I): C 175.666 175.666 175.821 -0.155 RESID 293 (I): CA 62.563 62.563 61.504 1.060 RESID 293 (I): CB 38.076 38.076 38.590 -0.514 RESID 293 (I): H 9.107 9.107 8.691 0.416 RESID 294 (F): N 126.638 126.638 126.836 -0.198 RESID 294 (F): HA 4.898 4.898 4.875 0.023 RESID 294 (F): C 175.838 175.838 174.206 1.632 RESID 294 (F): CA 56.335 56.335 55.294 1.041 RESID 294 (F): CB 41.196 41.196 41.181 0.014 RESID 294 (F): H 8.716 8.716 8.707 0.009 RESID 295 (D): N 122.961 122.961 123.334 -0.373 RESID 295 (D): HA 5.003 5.003 4.722 0.281 RESID 295 (D): CA 50.602 50.602 52.746 -2.144 RESID 295 (D): CB 40.754 40.754 41.668 -0.914 RESID 295 (D): H 8.418 8.418 8.547 -0.129 RESID 296 (P): HA 4.524 4.524 4.399 0.125 RESID 296 (P): C 176.807 176.807 176.533 0.274 RESID 296 (P): CA 62.987 62.987 63.646 -0.659 RESID 296 (P): CB 32.033 32.033 31.821 0.212 RESID 297 (Q): N 120.729 120.729 118.279 2.450 RESID 297 (Q): HA 4.274 4.274 4.251 0.023 RESID 297 (Q): CA 56.427 56.427 55.483 0.944 RESID 297 (Q): CB 28.819 28.819 27.826 0.993 RESID 297 (Q): H 8.551 8.551 8.474 0.077 RESID 299 (P): C 176.936 176.936 176.469 0.467 RESID 299 (P): CA 63.406 63.406 63.048 0.358 RESID 299 (P): CB 31.421 31.421 31.347 0.074 RESID 300 (D): N 119.609 119.609 120.677 -1.068 RESID 300 (D): C 176.344 176.344 176.515 -0.171 RESID 300 (D): CA 54.178 54.178 55.660 -1.482 RESID 300 (D): CB 40.661 40.661 41.079 -0.418 RESID 300 (D): H 8.239 8.239 8.125 0.114 RESID 301 (E): N 120.462 120.462 116.919 3.543 RESID 301 (E): CA 56.188 56.188 55.343 0.845 RESID 301 (E): CB 29.507 29.507 30.225 -0.718 RESID 301 (E): H 8.084 8.084 8.359 -0.275 N HA C CA CB H RESID 3 (S): ----- 0.320 -0.434 -1.720 0.701 ----- RESID 4 (A): 1.485 -0.025 ----- 0.002 0.951 0.370 RESID 5 (R): -3.122 -0.147 -0.854 1.038 -0.606 0.124 RESID 6 (F): -5.368 0.009 -3.272 1.503 0.919 -0.440 RESID 7 (D): 2.575 0.493 ----- -3.433 0.323 0.537 RESID 8 (S): ----- -0.448 1.455 2.945 0.375 ----- RESID 9 (S): 1.976 -0.346 1.983 0.293 -1.771 -0.647 RESID 10 (D): -0.968 0.063 -2.857 -1.589 -2.195 -1.721 RESID 11 (R): -0.625 -1.104 -0.450 -0.804 13.594 -0.709 RESID 12 (S): -0.714 0.471 0.711 1.099 0.359 -0.297 RESID 13 (A): -1.154 -0.087 0.130 -0.084 -0.201 -0.235 RESID 14 (W): -6.324 0.106 -0.558 -0.708 1.718 -0.605 RESID 15 (Y): -2.706 0.452 -0.139 -1.210 -0.791 0.392 RESID 16 (M): 0.164 0.269 ----- -0.853 9.863 0.428 RESID 17 (G): ----- ----- ----- 0.795 ----- ----- RESID 18 (P): ----- 0.037 -0.127 0.079 -2.015 ----- RESID 19 (V): -0.315 -0.098 0.269 0.440 -0.172 -1.545 RESID 20 (S): 12.578 0.186 ----- -0.275 2.845 1.002 RESID 21 (R): -0.451 -0.535 0.227 0.327 0.071 0.368 RESID 22 (Q): -0.794 -0.090 ----- 0.655 1.198 0.323 RESID 23 (E): 2.426 -0.200 0.717 1.037 2.418 -0.026 RESID 24 (A): -0.054 -0.241 -1.246 0.330 -0.326 0.338 RESID 25 (Q): -0.623 -0.153 -0.683 0.810 0.976 0.409 RESID 26 (T): 2.763 -0.246 0.811 2.274 0.510 0.718 RESID 27 (R): 0.842 -0.217 0.464 1.364 -0.110 0.295 RESID 28 (L): -1.758 -0.174 1.530 0.805 1.326 -0.087 RESID 29 (Q): 0.754 -0.276 0.977 0.619 -0.889 0.072 RESID 30 (G): 2.149 ----- 0.886 0.426 ----- 0.414 RESID 31 (Q): -1.658 0.002 1.450 -1.317 -0.085 0.201 RESID 32 (R): 3.235 -0.052 -0.137 0.332 -0.662 0.358 RESID 33 (H): -1.110 0.058 1.399 -0.940 -1.881 -0.170 RESID 34 (G): -2.352 ----- 2.871 0.969 ----- 0.188 RESID 35 (M): 2.631 0.046 -0.624 -0.413 -1.630 1.091 RESID 36 (F): 5.196 0.233 -0.731 0.653 2.421 0.438 RESID 37 (L): -1.066 -0.566 -0.750 0.509 -0.651 0.201 RESID 38 (V): -1.450 0.793 -1.813 -0.752 0.570 0.509 RESID 39 (R): -2.250 0.349 0.601 -1.110 2.003 0.926 RESID 40 (D): 2.577 -0.032 0.549 0.702 -0.723 -0.165 RESID 41 (S): -2.805 -0.060 ----- 0.520 0.413 -0.416 RESID 42 (S): 2.588 -0.011 ----- 0.154 0.688 1.696 RESID 43 (T): ----- -0.216 ----- 1.971 -0.181 ----- RESID 44 (C): ----- 0.163 ----- -4.958 11.541 ----- RESID 45 (P): ----- -0.100 1.405 -0.730 0.168 ----- RESID 46 (G): 2.024 ----- 0.647 0.376 ----- 0.313 RESID 47 (D): -0.824 0.559 1.639 -1.135 -0.370 0.153 RESID 48 (Y): 2.903 0.195 -1.867 0.024 0.246 -0.015 RESID 49 (V): -0.297 0.258 -0.373 -0.978 1.214 1.007 RESID 50 (L): -1.631 -0.116 -0.417 -0.475 1.581 0.076 RESID 51 (S): 2.053 0.508 -0.265 1.713 1.203 -0.055 RESID 52 (V): -4.214 0.455 0.165 -1.021 1.929 0.038 RESID 53 (S): -0.795 0.317 1.572 -0.479 -0.576 -0.406 RESID 54 (E): 4.843 -0.109 0.534 1.909 -1.002 0.789 RESID 55 (N): 8.422 0.183 -0.121 1.014 0.946 0.730 RESID 56 (S): 2.443 0.260 -0.314 0.440 -0.579 2.688 RESID 57 (R): 2.890 0.770 0.637 -1.212 0.545 0.534 RESID 58 (V): -1.145 0.454 0.004 -0.714 2.843 -0.276 RESID 59 (S): 1.620 0.121 -1.104 -1.211 2.827 0.722 RESID 60 (H): -4.671 0.230 0.344 -0.520 3.039 -0.343 RESID 61 (Y): -0.567 -0.074 ----- 0.223 1.816 0.096 RESID 62 (I): ----- -0.006 -0.883 0.180 -0.515 ----- RESID 63 (I): -1.107 0.252 1.354 -0.556 1.481 0.319 RESID 64 (N): -4.692 -0.642 0.112 0.620 1.434 0.590 RESID 65 (S): 0.352 -0.047 0.318 0.282 0.092 -0.175 RESID 66 (L): -1.261 0.023 ----- 0.845 0.318 0.087 RESID 68 (N): ----- -0.156 -0.791 1.160 -0.560 ----- RESID 69 (R): -7.241 0.042 ----- 0.437 -1.177 0.661 RESID 70 (R): 0.854 -0.282 0.860 1.581 -2.414 -0.791 RESID 71 (F): -2.378 -0.132 -0.624 1.229 1.928 -0.600 RESID 72 (K): -3.805 0.476 -2.208 -0.064 3.693 0.319 RESID 73 (I): -5.462 0.385 -0.181 -1.829 3.611 0.301 RESID 74 (G): 3.473 ----- 1.017 0.831 ----- 0.574 RESID 75 (D): 7.751 0.182 1.332 -0.352 0.331 0.401 RESID 76 (Q): -1.070 ----- -1.158 -1.430 2.636 0.083 RESID 77 (E): -2.252 ----- 0.350 -0.562 3.700 -0.507 RESID 78 (F): -8.260 0.082 -0.821 0.492 4.968 0.849 RESID 79 (D): 0.326 -0.041 -1.668 0.143 0.576 0.302 RESID 80 (H): -2.678 -0.056 -0.414 -0.797 0.931 0.040 RESID 81 (L): -0.616 -0.286 ----- -1.212 -0.211 -0.119 RESID 82 (P): ----- -0.171 -1.467 2.293 0.141 ----- RESID 83 (A): 4.094 -0.080 0.904 0.821 0.119 0.938 RESID 84 (L): 5.711 -1.009 -0.470 1.176 1.414 -0.349 RESID 85 (L): -0.379 -0.412 0.648 0.458 -0.070 0.453 RESID 86 (E): -2.043 -0.491 1.745 1.047 -0.011 0.595 RESID 87 (F): -0.102 -0.053 3.188 2.268 1.092 0.330 RESID 88 (Y): -0.492 0.556 -1.721 3.039 -0.587 -0.234 RESID 89 (K): -1.463 0.402 1.605 0.486 1.784 -0.024 RESID 90 (I): 0.339 0.052 -0.532 0.237 1.600 -0.366 RESID 91 (H): -2.140 -0.171 -1.087 0.148 0.294 0.266 RESID 92 (Y): -7.900 -0.330 1.091 -0.250 2.319 -0.722 RESID 93 (L): -1.579 -0.192 -1.142 -0.312 -3.402 -0.389 RESID 94 (D): 4.806 0.192 0.843 2.621 2.452 0.871 RESID 95 (T): -8.156 0.401 1.510 -4.546 2.096 -0.221 RESID 96 (T): 1.019 0.264 -0.969 -0.626 -0.463 0.341 RESID 97 (T): 0.604 0.685 1.011 0.819 0.285 -1.162 RESID 98 (L): -4.979 0.080 1.300 4.123 0.406 0.856 RESID 99 (I): -0.441 0.181 -0.889 0.570 1.421 0.923 RESID 100 (E): -0.882 ----- ----- -0.660 -0.022 -0.573 RESID 101 (P): ----- 1.364 -0.064 -8.549 -0.456 ----- RESID 102 (A): 2.333 0.225 ----- -0.945 -0.234 0.024 RESID 103 (P): ----- -0.105 ----- -0.701 -0.023 ----- RESID 104 (R): ----- -0.133 ----- -0.889 ----- ----- RESID 106 (P): ----- ----- -1.728 -6.147 0.298 ----- RESID 107 (S): 7.497 ----- ----- 3.404 1.590 -0.105 RESID 109 (P): ----- ----- -0.132 -1.305 -0.727 ----- RESID 110 (M): 0.277 ----- 1.537 1.003 0.495 0.835 RESID 111 (G): -2.633 ----- 3.543 -0.144 ----- 0.285 RESID 112 (S): -3.377 ----- ----- -1.503 -2.629 0.212 RESID 113 (V): ----- ----- 0.749 ----- ----- ----- RESID 114 (S): -5.656 ----- -0.203 0.281 -0.604 -0.167 RESID 115 (A): -3.475 ----- ----- 2.063 -1.431 -0.019 RESID 119 (P): ----- ----- -0.984 ----- ----- ----- RESID 120 (T): 1.156 ----- 0.705 -0.864 1.061 0.037 RESID 121 (A): 0.477 ----- ----- 0.376 0.352 0.097 RESID 122 (E): ----- ----- -0.590 ----- ----- ----- RESID 123 (D): 2.332 ----- 0.676 -2.002 -0.211 -0.210 RESID 124 (N): 2.237 ----- 0.361 -1.193 -0.246 -0.053 RESID 125 (L): 1.486 ----- -0.255 -1.104 0.464 -0.625 RESID 126 (E): 1.476 ----- -0.041 -1.702 -0.411 0.354 RESID 127 (Y): 2.810 ----- 1.708 -0.317 2.017 0.208 RESID 128 (V): -12.165 ----- -1.228 -3.109 -0.331 -0.113 RESID 129 (R): -4.206 ----- 0.921 -0.981 0.051 0.879 RESID 130 (T): 4.783 ----- ----- -0.061 -1.168 0.735 RESID 131 (L): -0.744 ----- -1.151 0.288 0.841 0.650 RESID 132 (Y): -5.828 ----- -1.209 -4.656 2.027 -0.442 RESID 133 (D): -1.398 ----- 1.872 -1.053 0.868 -0.036 RESID 134 (F): -2.424 ----- ----- -1.837 -0.324 1.441 RESID 136 (G): ----- ----- -2.484 ----- ----- ----- RESID 137 (N): 2.332 ----- 0.422 -9.911 ----- 1.557 RESID 138 (D): 1.702 ----- 2.348 0.552 ----- 0.510 RESID 139 (A): 3.319 ----- 1.134 1.882 -2.016 0.043 RESID 140 (E): -2.902 ----- 1.522 -1.552 -3.254 0.376 RESID 141 (D): 1.206 ----- 1.027 0.690 -1.414 -0.380 RESID 142 (L): 1.968 ----- ----- -1.207 -1.896 1.180 RESID 143 (P): ----- ----- 2.159 ----- ----- ----- RESID 144 (F): -6.670 ----- 0.049 -0.923 -0.232 1.508 RESID 145 (K): 3.572 ----- -0.816 -0.650 -2.127 0.692 RESID 146 (K): 2.043 ----- ----- 1.520 1.993 0.188 RESID 147 (G): ----- ----- 1.406 ----- ----- ----- RESID 148 (E): 1.103 ----- -0.286 2.183 -0.368 0.266 RESID 149 (I): -3.152 ----- 1.564 -2.445 -1.117 -0.390 RESID 150 (L): 0.900 ----- ----- -1.142 -1.482 -0.187 RESID 151 (V): ----- ----- -0.204 ----- ----- ----- RESID 152 (I): -4.108 ----- ----- -1.696 -0.835 0.401 RESID 153 (I): -1.376 ----- 1.010 ----- ----- ----- RESID 154 (E): -1.141 ----- -0.738 0.796 0.863 -0.481 RESID 155 (K): -2.946 ----- ----- 0.475 -0.390 -0.006 RESID 157 (E): ----- ----- -1.200 -0.480 1.614 ----- RESID 158 (E): -3.571 ----- 1.078 -0.075 -0.251 -0.201 RESID 159 (Q): -5.787 ----- 0.319 -2.532 -1.219 -0.214 RESID 160 (W): 1.785 ----- -1.510 0.182 -0.664 -0.550 RESID 161 (W): -1.311 ----- -1.129 -2.594 0.921 -0.993 RESID 162 (S): -4.694 ----- 0.968 -1.264 0.631 -0.265 RESID 163 (A): 2.527 ----- ----- -0.122 3.641 0.655 RESID 164 (R): -3.738 ----- -0.020 -1.325 3.666 -0.003 RESID 165 (N): 1.543 ----- 2.659 -4.474 -0.345 -0.133 RESID 166 (K): -1.192 ----- -0.249 0.029 -1.449 -0.341 RESID 167 (D): 2.345 ----- -0.318 -1.164 -0.412 -1.035 RESID 168 (G): 2.368 ----- -0.053 0.128 ----- 0.551 RESID 169 (R): 2.370 ----- ----- -0.456 -1.576 0.017 RESID 170 (V): ----- ----- 2.391 ----- ----- ----- RESID 171 (G): -0.852 ----- -1.690 0.771 ----- 0.599 RESID 172 (M): -3.836 ----- 1.478 -3.314 -2.997 -0.365 RESID 173 (I): -4.170 ----- ----- -1.685 0.418 0.339 RESID 174 (P): ----- ----- -0.840 4.616 -1.643 ----- RESID 175 (V): 3.089 ----- ----- -7.827 ----- -0.924 RESID 176 (P): ----- ----- -0.271 ----- ----- ----- RESID 177 (Y): 1.211 ----- -0.394 0.066 -1.350 0.370 RESID 178 (V): -4.044 ----- -2.351 -1.095 0.219 0.407 RESID 179 (E): -1.635 ----- -0.400 -2.784 2.465 0.457 RESID 180 (K): 2.540 ----- -0.013 0.229 -1.334 0.659 RESID 181 (L): -1.120 ----- 0.210 0.052 -1.534 -0.252 RESID 182 (V): 1.502 ----- 0.992 -1.929 1.857 -0.281 RESID 183 (R): 3.584 ----- ----- 2.209 -1.718 0.314 RESID 184 (S): ----- ----- -1.778 ----- ----- ----- RESID 185 (S): -3.981 ----- ----- -2.992 7.866 0.086 RESID 190 (H): ----- ----- 0.827 -3.106 4.334 ----- RESID 191 (G): 1.131 ----- -0.825 0.432 ----- 0.478 RESID 192 (N): 0.988 -0.743 1.484 5.128 ----- -0.825 RESID 193 (R): -1.387 ----- ----- ----- ----- 0.213 RESID 197 (S): ----- -0.527 0.487 -0.017 -0.144 ----- RESID 198 (Y): -3.887 -0.168 0.652 0.181 -1.669 -0.190 RESID 199 (G): 1.792 ----- -0.536 -0.207 ----- -0.741 RESID 200 (I): 0.603 ----- ----- 1.186 -0.418 0.157 RESID 201 (P): ----- ----- 0.138 -8.799 -1.974 ----- RESID 202 (E): -2.707 ----- ----- 7.530 1.689 0.101 RESID 203 (P): ----- ----- ----- 0.139 -1.079 ----- RESID 204 (A): 1.087 -0.393 ----- 0.469 -1.509 -0.017 RESID 205 (H): -3.781 ----- -2.040 ----- ----- -0.699 RESID 206 (A): 2.735 0.131 ----- -12.050 1.657 -0.118 RESID 207 (Y): 3.134 0.559 ----- -7.173 4.261 -0.413 RESID 208 (A): ----- -0.077 1.119 -0.040 0.927 ----- RESID 209 (Q): -2.507 ----- ----- 5.290 4.501 0.118 RESID 210 (P): ----- -0.277 ----- 0.370 ----- ----- RESID 211 (Q): ----- -0.004 ----- -0.959 -0.402 ----- RESID 212 (T): ----- ----- 2.010 ----- 2.263 ----- RESID 213 (T): -5.778 ----- ----- -2.773 0.095 0.255 RESID 214 (T): 2.827 ----- ----- -0.649 0.103 0.449 RESID 215 (P): ----- -0.005 -0.337 -0.956 -0.198 ----- RESID 216 (L): 3.532 ----- ----- -0.188 -1.434 0.356 RESID 217 (P): ----- -0.146 1.029 -0.246 1.017 ----- RESID 218 (A): -1.151 -0.143 2.347 0.435 -1.590 0.708 RESID 219 (V): -0.452 -0.278 ----- -0.812 0.142 -0.218 RESID 220 (S): 5.100 -0.235 ----- 0.269 -0.714 -0.050 RESID 221 (G): 2.418 ----- 0.799 -0.110 ----- 0.274 RESID 222 (S): -1.523 0.400 ----- -1.221 0.289 -0.192 RESID 223 (P): ----- -0.236 ----- 1.151 -0.268 ----- RESID 224 (G): 2.488 ----- 0.911 -0.713 ----- -0.055 RESID 225 (A): 0.293 ----- 0.662 -0.180 1.861 -0.469 RESID 226 (A): -2.698 -0.018 -0.468 -0.380 -0.395 0.232 RESID 227 (I): -0.388 -0.017 -0.390 -0.361 1.585 0.059 RESID 228 (T): -5.076 -0.519 ----- -1.639 0.366 -0.564 RESID 229 (P): ----- 0.145 ----- -1.453 1.734 ----- RESID 230 (L): 7.283 ----- ----- -2.951 -0.021 0.783 RESID 231 (P): ----- 0.188 -1.506 -2.712 -0.471 ----- RESID 232 (S): -0.523 -0.165 ----- 1.143 1.053 0.262 RESID 233 (T): -2.625 -0.372 3.047 1.265 -2.224 0.162 RESID 234 (Q): 0.312 0.347 0.225 -0.379 -1.168 -0.302 RESID 235 (N): 2.953 0.287 0.229 -0.348 0.255 0.129 RESID 236 (G): 1.370 ----- ----- -0.674 ----- -0.576 RESID 237 (P): ----- -0.036 0.292 0.295 -4.710 ----- RESID 238 (V): -2.420 0.204 -0.552 -1.016 5.984 0.280 RESID 239 (F): -2.975 0.388 -0.815 0.829 0.547 0.415 RESID 240 (A): -5.556 0.193 -0.800 -0.483 0.895 0.751 RESID 241 (K): -2.508 0.170 0.748 -1.596 0.072 0.431 RESID 242 (A): -3.892 0.095 0.454 0.705 0.332 0.336 RESID 243 (I): -0.974 0.325 -1.364 -1.997 0.516 0.147 RESID 244 (Q): 2.285 -0.270 -1.701 0.592 -1.195 -0.116 RESID 245 (K): 1.492 -0.343 -0.734 -0.999 -0.189 -0.237 RESID 246 (R): 5.230 -0.520 ----- 1.165 0.685 0.323 RESID 249 (C): ----- -0.187 ----- -0.871 4.800 ----- RESID 250 (A): ----- -0.182 ----- -0.009 -0.377 ----- RESID 251 (Y): -4.327 -0.238 0.590 2.311 0.161 -0.311 RESID 252 (D): -1.004 0.321 ----- -2.707 -0.720 -0.222 RESID 253 (K): -1.560 -0.267 1.919 0.886 ----- 0.008 RESID 254 (T): -4.974 -0.051 1.186 -1.103 0.008 0.390 RESID 255 (A): -1.120 -0.436 1.271 1.292 -0.107 -1.652 RESID 256 (L): 0.883 0.064 0.431 -1.312 1.364 0.379 RESID 257 (A): 3.860 -0.581 0.628 0.345 -1.073 0.381 RESID 258 (L): -5.215 0.032 ----- -0.658 -0.223 -0.572 RESID 259 (E): 1.985 -0.033 0.496 -1.193 ----- 0.419 RESID 260 (V): 2.866 -1.395 0.586 2.032 -0.699 0.574 RESID 261 (G): -1.138 ----- 2.687 -0.461 ----- -0.262 RESID 262 (D): 1.267 -0.447 -0.046 2.440 -0.758 0.542 RESID 263 (I): -2.217 0.046 -1.213 -0.283 -0.518 -0.141 RESID 264 (V): -0.804 0.322 0.273 -2.952 3.043 0.355 RESID 265 (K): -2.239 0.238 0.647 -0.403 1.013 0.156 RESID 266 (V): 1.976 -0.159 1.602 2.707 -3.590 1.286 RESID 267 (T): -3.218 -0.150 0.749 -1.106 -0.996 0.772 RESID 268 (R): -2.809 -0.313 ----- 1.182 2.111 -0.120 RESID 269 (M): 0.054 ----- -0.527 ----- ----- -0.045 RESID 270 (N): -2.965 -0.473 -3.346 1.345 0.630 -1.852 RESID 271 (I): 4.323 0.337 ----- 1.159 0.086 -0.013 RESID 272 (N): ----- -0.018 -0.009 -0.429 -1.127 ----- RESID 273 (G): -1.630 ----- 0.553 0.564 ----- 0.032 RESID 274 (Q): -0.944 0.247 -0.344 -0.780 4.726 0.130 RESID 275 (W): 0.578 -0.008 -2.721 0.690 1.160 0.635 RESID 276 (E): -2.403 0.200 0.571 -1.068 1.369 0.354 RESID 277 (G): -1.781 ----- -2.211 2.839 ----- 0.453 RESID 278 (E): -6.334 0.810 0.398 -1.182 3.207 0.539 RESID 279 (V): -1.337 0.001 -0.774 0.252 -0.053 0.087 RESID 280 (N): -0.052 0.095 -0.179 -7.831 0.269 0.093 RESID 281 (G): 0.405 ----- 0.546 0.440 ----- 0.466 RESID 282 (R): 1.332 -0.115 0.265 0.152 -1.573 0.153 RESID 283 (K): -4.510 -0.048 ----- -0.511 1.540 -0.126 RESID 284 (G): ----- ----- 0.684 0.465 ----- ----- RESID 285 (L): -3.889 0.320 2.195 -0.987 2.506 -0.127 RESID 286 (F): -2.977 -0.530 ----- 3.416 0.884 0.218 RESID 287 (P): ----- -0.065 ----- 1.329 0.157 ----- RESID 288 (F): ----- ----- -1.336 -1.201 -1.980 ----- RESID 289 (T): -4.850 -0.456 1.287 -2.275 1.480 -1.201 RESID 290 (H): 1.057 -0.519 1.158 0.991 -2.081 -0.198 RESID 291 (V): -2.550 0.409 -1.146 -1.869 0.954 0.177 RESID 292 (K): -2.764 -0.053 1.104 -0.017 -0.368 0.639 RESID 293 (I): 3.655 0.031 -0.155 1.060 -0.514 0.416 RESID 294 (F): -0.198 0.023 1.632 1.041 0.014 0.009 RESID 295 (D): -0.373 0.281 ----- -2.144 -0.914 -0.129 RESID 296 (P): ----- 0.125 0.274 -0.659 0.212 ----- RESID 297 (Q): 2.450 0.023 ----- 0.944 0.993 0.077 RESID 299 (P): ----- ----- 0.467 0.358 0.074 ----- RESID 300 (D): -1.068 ----- -0.171 -1.482 -0.418 0.114 RESID 301 (E): 3.543 ----- ----- 0.845 -0.718 -0.275 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 232 Average Difference: 0.439 +/- 3.265 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 198 Average Difference: -0.020 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 211 Average Difference: -0.156 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 2.176 ppm Count: 267 Average Difference: 0.332 +/- 2.154 ppm DATA CS_STAT_INFO CB RMS: 2.148 ppm Count: 242 Average Difference: -0.465 +/- 2.101 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 231 Average Difference: -0.115 +/- 0.566 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.854 -0.333 RESID 2 (S): CA 58.326 58.326 57.688 0.638 RESID 2 (S): CB 64.062 64.062 64.584 -0.522 RESID 3 (S): HA 4.465 4.465 4.263 0.202 RESID 3 (S): C 173.887 173.887 174.839 -0.952 RESID 3 (S): CA 58.374 58.374 59.602 -1.228 RESID 3 (S): CB 63.920 63.920 63.449 0.471 RESID 4 (A): N 124.755 124.755 124.646 0.109 RESID 4 (A): HA 4.547 4.547 4.591 -0.044 RESID 4 (A): CA 52.737 52.737 51.965 0.771 RESID 4 (A): CB 19.636 19.636 18.867 0.769 RESID 4 (A): H 8.244 8.244 7.894 0.350 RESID 5 (R): N 120.383 120.383 125.675 -5.292 RESID 5 (R): HA 4.524 4.524 4.689 -0.165 RESID 5 (R): C 175.611 175.611 174.784 0.827 RESID 5 (R): CA 56.082 56.082 55.597 0.485 RESID 5 (R): CB 30.695 30.695 30.451 0.244 RESID 5 (R): H 8.727 8.727 8.489 0.238 RESID 6 (F): N 115.159 115.159 118.583 -3.424 RESID 6 (F): HA 4.786 4.786 4.814 -0.028 RESID 6 (F): C 172.076 172.076 173.621 -1.545 RESID 6 (F): CA 56.640 56.640 55.825 0.815 RESID 6 (F): CB 40.378 40.378 41.066 -0.689 RESID 6 (F): H 7.536 7.536 7.577 -0.042 RESID 7 (D): N 121.846 121.846 121.762 0.084 RESID 7 (D): HA 4.846 4.846 4.661 0.185 RESID 7 (D): CA 52.327 52.327 53.410 -1.083 RESID 7 (D): CB 41.298 41.298 42.057 -0.759 RESID 7 (D): H 9.062 9.062 8.705 0.357 RESID 8 (S): HA 3.950 3.950 4.299 -0.349 RESID 8 (S): C 174.705 174.705 175.507 -0.802 RESID 8 (S): CA 61.937 61.937 60.067 1.870 RESID 8 (S): CB 62.260 62.260 63.059 -0.799 RESID 9 (S): N 114.373 114.373 114.479 -0.106 RESID 9 (S): HA 4.529 4.529 4.700 -0.171 RESID 9 (S): C 175.089 175.089 174.294 0.795 RESID 9 (S): CA 59.851 59.851 58.886 0.965 RESID 9 (S): CB 64.246 64.246 63.870 0.376 RESID 9 (S): H 8.722 8.722 8.089 0.633 RESID 10 (D): N 121.818 121.818 123.592 -1.774 RESID 10 (D): HA 4.730 4.730 4.667 0.063 RESID 10 (D): C 174.455 174.455 176.573 -2.118 RESID 10 (D): CA 52.432 52.432 53.637 -1.205 RESID 10 (D): CB 39.607 39.607 40.474 -0.867 RESID 10 (D): H 7.600 7.600 7.885 -0.285 RESID 11 (R): N 125.238 125.238 124.088 1.150 RESID 11 (R): HA 1.936 1.936 2.238 -0.302 RESID 11 (R): C 176.916 176.916 176.665 0.251 RESID 11 (R): CA 57.451 57.451 57.551 -0.100 RESID 11 (R): CB 43.014 43.014 29.100 13.914 RESID 11 (R): H 7.739 7.739 7.967 -0.228 RESID 12 (S): N 112.065 112.065 113.002 -0.937 RESID 12 (S): HA 4.695 4.695 4.321 0.374 RESID 12 (S): C 175.092 175.092 173.506 1.586 RESID 12 (S): CA 60.785 60.785 57.855 2.930 RESID 12 (S): CB 62.889 62.889 62.079 0.810 RESID 12 (S): H 7.888 7.888 8.198 -0.310 RESID 13 (A): N 122.249 122.249 124.258 -2.009 RESID 13 (A): HA 4.216 4.216 4.368 -0.152 RESID 13 (A): C 178.069 178.069 176.951 1.118 RESID 13 (A): CA 53.562 53.562 53.365 0.197 RESID 13 (A): CB 19.339 19.339 20.262 -0.922 RESID 13 (A): H 7.418 7.418 7.709 -0.291 RESID 14 (W): N 107.433 107.433 112.934 -5.501 RESID 14 (W): HA 4.785 4.785 4.603 0.182 RESID 14 (W): C 175.286 175.286 175.508 -0.222 RESID 14 (W): CA 55.212 55.212 55.354 -0.142 RESID 14 (W): CB 32.776 32.776 31.219 1.557 RESID 14 (W): H 6.273 6.273 6.904 -0.631 RESID 15 (Y): N 122.315 122.315 123.982 -1.667 RESID 15 (Y): HA 5.436 5.436 5.034 0.402 RESID 15 (Y): C 175.325 175.325 174.948 0.377 RESID 15 (Y): CA 56.609 56.609 57.223 -0.614 RESID 15 (Y): CB 36.940 36.940 38.971 -2.031 RESID 15 (Y): H 8.221 8.221 7.503 0.718 RESID 16 (M): N 126.031 126.031 125.531 0.500 RESID 16 (M): HA 4.462 4.462 4.355 0.107 RESID 16 (M): CA 53.046 53.046 53.176 -0.130 RESID 16 (M): CB 41.114 41.114 31.693 9.421 RESID 16 (M): H 8.989 8.989 8.851 0.138 RESID 17 (G): CA 45.803 45.803 45.439 0.364 RESID 18 (P): HA 4.675 4.675 4.425 0.250 RESID 18 (P): C 175.943 175.943 175.827 0.116 RESID 18 (P): CA 63.647 63.647 63.053 0.594 RESID 18 (P): CB 29.276 29.276 30.337 -1.061 RESID 19 (V): N 126.159 126.159 120.256 5.903 RESID 19 (V): HA 4.011 4.011 4.399 -0.388 RESID 19 (V): C 175.812 175.812 174.646 1.166 RESID 19 (V): CA 62.355 62.355 60.564 1.791 RESID 19 (V): CB 33.468 33.468 34.313 -0.845 RESID 19 (V): H 7.851 7.851 8.036 -0.185 RESID 20 (S): N 123.950 123.950 112.691 11.259 RESID 20 (S): HA 4.453 4.453 4.748 -0.295 RESID 20 (S): CA 57.631 57.631 56.611 1.020 RESID 20 (S): CB 65.951 65.951 64.850 1.101 RESID 20 (S): H 8.800 8.800 7.920 0.880 RESID 21 (R): N 123.461 123.461 121.929 1.532 RESID 21 (R): HA 3.489 3.489 4.045 -0.556 RESID 21 (R): C 178.164 178.164 177.867 0.297 RESID 21 (R): CA 60.025 60.025 59.733 0.292 RESID 21 (R): CB 30.334 30.334 29.941 0.393 RESID 21 (R): H 9.307 9.307 8.845 0.462 RESID 22 (Q): N 116.591 116.591 118.134 -1.543 RESID 22 (Q): HA 4.008 4.008 4.048 -0.040 RESID 22 (Q): CA 59.095 59.095 59.373 -0.278 RESID 22 (Q): CB 29.249 29.249 28.339 0.910 RESID 22 (Q): H 8.394 8.394 8.633 -0.239 RESID 23 (E): N 122.191 122.191 118.808 3.383 RESID 23 (E): HA 4.037 4.037 4.032 0.005 RESID 23 (E): C 178.986 178.986 178.463 0.523 RESID 23 (E): CA 59.081 59.081 58.992 0.089 RESID 23 (E): CB 31.896 31.896 29.424 2.472 RESID 23 (E): H 8.106 8.106 8.570 -0.464 RESID 24 (A): N 121.964 121.964 121.527 0.437 RESID 24 (A): HA 3.762 3.762 3.968 -0.206 RESID 24 (A): C 178.653 178.653 179.831 -1.178 RESID 24 (A): CA 55.480 55.480 55.238 0.242 RESID 24 (A): CB 18.049 18.049 18.175 -0.126 RESID 24 (A): H 8.732 8.732 8.213 0.519 RESID 25 (Q): N 116.229 116.229 117.228 -0.999 RESID 25 (Q): HA 3.950 3.950 4.089 -0.139 RESID 25 (Q): C 177.442 177.442 178.320 -0.878 RESID 25 (Q): CA 59.651 59.651 58.559 1.092 RESID 25 (Q): CB 29.308 29.308 29.150 0.158 RESID 25 (Q): H 8.391 8.391 7.857 0.534 RESID 26 (T): N 115.105 115.105 114.277 0.828 RESID 26 (T): HA 3.920 3.920 4.128 -0.208 RESID 26 (T): C 176.835 176.835 176.304 0.531 RESID 26 (T): CA 66.335 66.335 64.533 1.802 RESID 26 (T): CB 68.876 68.876 68.740 0.136 RESID 26 (T): H 8.223 8.223 7.721 0.502 RESID 27 (R): N 119.096 119.096 117.023 2.073 RESID 27 (R): HA 4.047 4.047 4.267 -0.220 RESID 27 (R): C 177.245 177.245 176.724 0.521 RESID 27 (R): CA 58.528 58.528 57.901 0.627 RESID 27 (R): CB 30.184 30.184 30.804 -0.620 RESID 27 (R): H 8.093 8.093 7.802 0.291 RESID 28 (L): N 114.602 114.602 116.662 -2.060 RESID 28 (L): HA 4.325 4.325 4.432 -0.107 RESID 28 (L): C 177.197 177.197 176.927 0.270 RESID 28 (L): CA 55.143 55.143 54.585 0.558 RESID 28 (L): CB 44.902 44.902 43.064 1.838 RESID 28 (L): H 7.438 7.438 7.395 0.043 RESID 29 (Q): N 121.312 121.312 119.897 1.415 RESID 29 (Q): HA 3.856 3.856 4.303 -0.447 RESID 29 (Q): C 178.048 178.048 176.594 1.454 RESID 29 (Q): CA 57.691 57.691 56.464 1.227 RESID 29 (Q): CB 27.293 27.293 28.959 -1.666 RESID 29 (Q): H 8.250 8.250 7.914 0.336 RESID 30 (G): N 116.768 116.768 114.023 2.745 RESID 30 (G): C 174.914 174.914 174.885 0.029 RESID 30 (G): CA 45.491 45.491 46.034 -0.543 RESID 30 (G): H 9.135 9.135 8.698 0.437 RESID 31 (Q): N 117.979 117.979 118.971 -0.992 RESID 31 (Q): HA 4.329 4.329 4.307 0.022 RESID 31 (Q): C 177.174 177.174 175.380 1.794 RESID 31 (Q): CA 53.910 53.910 56.787 -2.877 RESID 31 (Q): CB 29.574 29.574 30.368 -0.794 RESID 31 (Q): H 7.695 7.695 7.478 0.217 RESID 32 (R): N 123.918 123.918 115.534 8.384 RESID 32 (R): HA 3.940 3.940 4.097 -0.157 RESID 32 (R): C 175.810 175.810 174.391 1.419 RESID 32 (R): CA 56.770 56.770 56.211 0.559 RESID 32 (R): CB 30.074 30.074 28.015 2.059 RESID 32 (R): H 8.955 8.955 7.605 1.350 RESID 33 (H): N 122.248 122.248 118.802 3.446 RESID 33 (H): HA 4.627 4.627 4.443 0.184 RESID 33 (H): C 177.089 177.089 175.287 1.802 RESID 33 (H): CA 55.858 55.858 56.388 -0.529 RESID 33 (H): CB 28.648 28.648 28.487 0.161 RESID 33 (H): H 8.302 8.302 8.522 -0.220 RESID 34 (G): N 109.518 109.518 109.333 0.185 RESID 34 (G): C 176.730 176.730 173.987 2.743 RESID 34 (G): CA 45.967 45.967 45.304 0.663 RESID 34 (G): H 9.496 9.496 8.647 0.849 RESID 35 (M): N 125.193 125.193 122.894 2.299 RESID 35 (M): HA 5.750 5.750 5.284 0.466 RESID 35 (M): C 174.388 174.388 175.267 -0.879 RESID 35 (M): CA 55.762 55.762 56.259 -0.497 RESID 35 (M): CB 32.706 32.706 33.239 -0.533 RESID 35 (M): H 8.359 8.359 7.779 0.580 RESID 36 (F): N 123.311 123.311 117.334 5.977 RESID 36 (F): HA 5.985 5.985 5.774 0.211 RESID 36 (F): C 172.140 172.140 173.072 -0.932 RESID 36 (F): CA 55.755 55.755 55.244 0.511 RESID 36 (F): CB 45.197 45.197 42.950 2.247 RESID 36 (F): H 8.261 8.261 7.599 0.662 RESID 37 (L): N 114.652 114.652 116.822 -2.170 RESID 37 (L): HA 4.489 4.489 5.112 -0.623 RESID 37 (L): C 174.033 174.033 174.757 -0.724 RESID 37 (L): CA 55.382 55.382 54.436 0.946 RESID 37 (L): CB 44.791 44.791 45.655 -0.864 RESID 37 (L): H 9.292 9.292 8.965 0.327 RESID 38 (V): N 121.009 121.009 122.623 -1.614 RESID 38 (V): HA 5.504 5.504 4.939 0.565 RESID 38 (V): C 173.581 173.581 175.339 -1.758 RESID 38 (V): CA 61.316 61.316 61.750 -0.434 RESID 38 (V): CB 33.302 33.302 33.807 -0.505 RESID 38 (V): H 8.991 8.991 8.612 0.379 RESID 39 (R): N 124.863 124.863 127.074 -2.211 RESID 39 (R): HA 5.444 5.444 5.089 0.355 RESID 39 (R): C 175.772 175.772 174.788 0.984 RESID 39 (R): CA 52.558 52.558 53.553 -0.995 RESID 39 (R): CB 34.980 34.980 33.331 1.649 RESID 39 (R): H 9.569 9.569 8.430 1.139 RESID 40 (D): N 122.330 122.330 120.091 2.239 RESID 40 (D): HA 4.785 4.785 5.134 -0.349 RESID 40 (D): C 176.332 176.332 175.842 0.490 RESID 40 (D): CA 55.334 55.334 54.526 0.808 RESID 40 (D): CB 40.650 40.650 42.864 -2.214 RESID 40 (D): H 8.413 8.413 8.406 0.007 RESID 41 (S): N 114.363 114.363 121.056 -6.693 RESID 41 (S): HA 4.506 4.506 4.574 -0.068 RESID 41 (S): CA 57.525 57.525 57.852 -0.327 RESID 41 (S): CB 63.706 63.706 62.985 0.721 RESID 41 (S): H 7.791 7.791 8.516 -0.725 RESID 42 (S): N 126.932 126.932 125.799 1.133 RESID 42 (S): HA 4.410 4.410 4.423 -0.013 RESID 42 (S): CA 60.362 60.362 60.830 -0.468 RESID 42 (S): CB 63.707 63.707 63.041 0.666 RESID 42 (S): H 10.519 10.519 8.596 1.923 RESID 43 (T): HA 4.097 4.097 4.418 -0.321 RESID 43 (T): CA 64.722 64.722 61.877 2.845 RESID 43 (T): CB 69.439 69.439 69.682 -0.243 RESID 44 (C): HA 5.100 5.100 4.817 0.283 RESID 44 (C): CA 51.779 51.779 57.271 -5.492 RESID 44 (C): CB 41.314 41.314 30.595 10.720 RESID 45 (P): HA 4.278 4.278 4.462 -0.184 RESID 45 (P): C 178.127 178.127 177.065 1.062 RESID 45 (P): CA 64.151 64.151 63.969 0.181 RESID 45 (P): CB 31.596 31.596 31.432 0.164 RESID 46 (G): N 114.947 114.947 113.573 1.374 RESID 46 (G): C 174.701 174.701 172.912 1.789 RESID 46 (G): CA 45.225 45.225 44.913 0.312 RESID 46 (G): H 8.812 8.812 8.725 0.087 RESID 47 (D): N 120.862 120.862 118.444 2.418 RESID 47 (D): HA 5.235 5.235 5.356 -0.121 RESID 47 (D): C 176.480 176.480 174.545 1.935 RESID 47 (D): CA 53.591 53.591 53.352 0.239 RESID 47 (D): CB 41.707 41.707 45.289 -3.582 RESID 47 (D): H 7.997 7.997 7.417 0.580 RESID 48 (Y): N 118.473 118.473 117.446 1.027 RESID 48 (Y): HA 5.431 5.431 5.368 0.063 RESID 48 (Y): C 173.783 173.783 175.495 -1.712 RESID 48 (Y): CA 56.891 56.891 55.907 0.984 RESID 48 (Y): CB 43.274 43.274 42.356 0.918 RESID 48 (Y): H 8.892 8.892 9.108 -0.216 RESID 49 (V): N 119.105 119.105 120.008 -0.903 RESID 49 (V): HA 4.800 4.800 4.631 0.169 RESID 49 (V): C 174.397 174.397 174.897 -0.500 RESID 49 (V): CA 61.439 61.439 61.874 -0.435 RESID 49 (V): CB 35.388 35.388 33.467 1.921 RESID 49 (V): H 9.661 9.661 8.683 0.978 RESID 50 (L): N 129.599 129.599 131.595 -1.996 RESID 50 (L): HA 5.033 5.033 5.168 -0.135 RESID 50 (L): C 175.001 175.001 175.479 -0.478 RESID 50 (L): CA 53.352 53.352 53.510 -0.158 RESID 50 (L): CB 44.062 44.062 42.424 1.638 RESID 50 (L): H 9.405 9.405 9.368 0.037 RESID 51 (S): N 126.895 126.895 124.414 2.481 RESID 51 (S): HA 5.731 5.731 4.987 0.744 RESID 51 (S): C 173.094 173.094 173.765 -0.671 RESID 51 (S): CA 58.834 58.834 57.294 1.540 RESID 51 (S): CB 64.977 64.977 63.465 1.512 RESID 51 (S): H 9.094 9.094 9.167 -0.073 RESID 52 (V): N 121.777 121.777 126.065 -4.288 RESID 52 (V): HA 5.066 5.066 4.533 0.533 RESID 52 (V): C 174.573 174.573 174.705 -0.132 RESID 52 (V): CA 59.535 59.535 60.859 -1.324 RESID 52 (V): CB 36.834 36.834 34.996 1.838 RESID 52 (V): H 8.816 8.816 8.986 -0.170 RESID 53 (S): N 120.489 120.489 121.448 -0.959 RESID 53 (S): HA 4.811 4.811 4.675 0.136 RESID 53 (S): C 174.065 174.065 172.456 1.609 RESID 53 (S): CA 57.496 57.496 57.254 0.242 RESID 53 (S): CB 62.623 62.623 63.033 -0.410 RESID 53 (S): H 8.780 8.780 9.060 -0.280 RESID 54 (E): N 132.020 132.020 126.892 5.128 RESID 54 (E): HA 4.250 4.250 4.589 -0.339 RESID 54 (E): C 175.387 175.387 175.188 0.199 RESID 54 (E): CA 56.999 56.999 55.219 1.780 RESID 54 (E): CB 32.556 32.556 33.345 -0.789 RESID 54 (E): H 8.472 8.472 7.609 0.863 RESID 55 (N): N 126.517 126.517 119.219 7.298 RESID 55 (N): HA 4.220 4.220 4.275 -0.055 RESID 55 (N): C 174.546 174.546 174.820 -0.274 RESID 55 (N): CA 54.770 54.770 53.980 0.790 RESID 55 (N): CB 37.314 37.314 36.763 0.551 RESID 55 (N): H 8.853 8.853 8.789 0.064 RESID 56 (S): N 112.009 112.009 109.921 2.088 RESID 56 (S): HA 4.334 4.334 4.011 0.323 RESID 56 (S): C 173.354 173.354 172.894 0.460 RESID 56 (S): CA 59.966 59.966 59.836 0.130 RESID 56 (S): CB 62.242 62.242 62.451 -0.209 RESID 56 (S): H 10.418 10.418 8.302 2.116 RESID 57 (R): N 121.764 121.764 116.183 5.581 RESID 57 (R): HA 5.167 5.167 4.427 0.740 RESID 57 (R): C 174.983 174.983 174.620 0.363 RESID 57 (R): CA 54.550 54.550 55.225 -0.675 RESID 57 (R): CB 31.886 31.886 30.917 0.969 RESID 57 (R): H 8.097 8.097 7.284 0.813 RESID 58 (V): N 121.866 121.866 123.802 -1.936 RESID 58 (V): HA 4.768 4.768 4.631 0.137 RESID 58 (V): C 175.388 175.388 175.897 -0.509 RESID 58 (V): CA 61.818 61.818 62.799 -0.981 RESID 58 (V): CB 34.135 34.135 30.866 3.269 RESID 58 (V): H 8.081 8.081 8.184 -0.103 RESID 59 (S): N 124.445 124.445 122.426 2.019 RESID 59 (S): HA 4.462 4.462 4.488 -0.026 RESID 59 (S): C 172.185 172.185 173.257 -1.072 RESID 59 (S): CA 56.629 56.629 57.701 -1.072 RESID 59 (S): CB 66.218 66.218 63.709 2.509 RESID 59 (S): H 9.082 9.082 8.241 0.841 RESID 60 (H): N 121.224 121.224 126.205 -4.981 RESID 60 (H): HA 4.885 4.885 4.730 0.155 RESID 60 (H): C 174.674 174.674 174.431 0.243 RESID 60 (H): CA 54.900 54.900 55.315 -0.415 RESID 60 (H): CB 32.331 32.331 29.660 2.671 RESID 60 (H): H 8.331 8.331 8.780 -0.449 RESID 61 (Y): N 124.780 124.780 125.082 -0.302 RESID 61 (Y): HA 4.655 4.655 4.620 0.035 RESID 61 (Y): CA 57.409 57.409 56.658 0.751 RESID 61 (Y): CB 39.785 39.785 38.575 1.210 RESID 61 (Y): H 9.273 9.273 9.305 -0.032 RESID 62 (I): HA 4.298 4.298 4.438 -0.140 RESID 62 (I): C 174.817 174.817 175.794 -0.977 RESID 62 (I): CA 61.908 61.908 59.722 2.186 RESID 62 (I): CB 38.321 38.321 37.605 0.716 RESID 63 (I): N 128.552 128.552 129.834 -1.282 RESID 63 (I): HA 4.788 4.788 4.587 0.201 RESID 63 (I): C 175.982 175.982 174.728 1.254 RESID 63 (I): CA 59.629 59.629 60.243 -0.614 RESID 63 (I): CB 39.747 39.747 38.089 1.658 RESID 63 (I): H 9.155 9.155 8.931 0.224 RESID 64 (N): N 123.240 123.240 127.453 -4.213 RESID 64 (N): HA 4.857 4.857 5.472 -0.615 RESID 64 (N): C 175.324 175.324 175.272 0.052 RESID 64 (N): CA 53.736 53.736 53.159 0.577 RESID 64 (N): CB 41.531 41.531 40.208 1.323 RESID 64 (N): H 9.379 9.379 8.719 0.660 RESID 65 (S): N 121.157 121.157 118.504 2.653 RESID 65 (S): HA 4.548 4.548 4.628 -0.080 RESID 65 (S): C 174.328 174.328 174.465 -0.137 RESID 65 (S): CA 58.306 58.306 58.245 0.062 RESID 65 (S): CB 62.878 62.878 63.139 -0.261 RESID 65 (S): H 9.195 9.195 8.027 1.168 RESID 66 (L): N 127.417 127.417 128.733 -1.316 RESID 66 (L): HA 4.605 4.605 4.635 -0.030 RESID 66 (L): CA 52.888 52.888 52.781 0.107 RESID 66 (L): CB 41.799 41.799 41.969 -0.170 RESID 66 (L): H 8.143 8.143 8.554 -0.411 RESID 68 (N): HA 4.386 4.386 4.617 -0.231 RESID 68 (N): C 174.487 174.487 175.401 -0.914 RESID 68 (N): CA 53.365 53.365 53.210 0.155 RESID 68 (N): CB 36.778 36.778 37.761 -0.984 RESID 69 (R): N 111.329 111.329 113.998 -2.669 RESID 69 (R): HA 3.876 3.876 3.853 0.024 RESID 69 (R): CA 57.393 57.393 57.064 0.329 RESID 69 (R): CB 26.665 26.665 26.759 -0.094 RESID 69 (R): H 8.191 8.191 7.958 0.233 RESID 70 (R): N 116.120 116.120 113.864 2.256 RESID 70 (R): HA 4.556 4.556 5.058 -0.502 RESID 70 (R): C 174.882 174.882 173.998 0.884 RESID 70 (R): CA 55.509 55.509 53.566 1.943 RESID 70 (R): CB 31.771 31.771 33.029 -1.258 RESID 70 (R): H 6.667 6.667 7.198 -0.531 RESID 71 (F): N 116.313 116.313 118.612 -2.299 RESID 71 (F): HA 5.540 5.540 5.628 -0.088 RESID 71 (F): C 174.391 174.391 175.430 -1.039 RESID 71 (F): CA 57.528 57.528 56.032 1.496 RESID 71 (F): CB 44.115 44.115 41.854 2.261 RESID 71 (F): H 8.700 8.700 8.234 0.466 RESID 72 (K): N 122.770 122.770 126.725 -3.955 RESID 72 (K): HA 5.483 5.483 5.082 0.401 RESID 72 (K): C 173.923 173.923 175.796 -1.873 RESID 72 (K): CA 54.855 54.855 54.827 0.028 RESID 72 (K): CB 37.710 37.710 34.352 3.358 RESID 72 (K): H 9.138 9.138 8.844 0.294 RESID 73 (I): N 124.576 124.576 128.845 -4.269 RESID 73 (I): HA 4.955 4.955 4.911 0.044 RESID 73 (I): C 175.728 175.728 176.645 -0.917 RESID 73 (I): CA 58.935 58.935 60.397 -1.462 RESID 73 (I): CB 40.965 40.965 39.045 1.919 RESID 73 (I): H 8.826 8.826 8.582 0.244 RESID 74 (G): N 118.718 118.718 119.316 -0.598 RESID 74 (G): C 174.436 174.436 173.960 0.476 RESID 74 (G): CA 47.401 47.401 45.848 1.553 RESID 74 (G): H 9.317 9.317 9.472 -0.155 RESID 75 (D): N 125.691 125.691 115.156 10.535 RESID 75 (D): HA 4.713 4.713 4.207 0.506 RESID 75 (D): C 175.841 175.841 175.241 0.600 RESID 75 (D): CA 53.815 53.815 55.846 -2.031 RESID 75 (D): CB 41.288 41.288 40.970 0.318 RESID 75 (D): H 8.665 8.665 8.180 0.485 RESID 76 (Q): N 120.368 120.368 119.412 0.956 RESID 76 (Q): C 173.630 173.630 175.248 -1.618 RESID 76 (Q): CA 54.254 54.254 54.433 -0.179 RESID 76 (Q): CB 31.248 31.248 29.299 1.949 RESID 76 (Q): H 8.289 8.289 7.787 0.502 RESID 77 (E): N 120.435 120.435 123.921 -3.486 RESID 77 (E): C 175.484 175.484 175.239 0.245 RESID 77 (E): CA 54.203 54.203 56.497 -2.294 RESID 77 (E): CB 33.141 33.141 30.191 2.950 RESID 77 (E): H 7.732 7.732 8.428 -0.696 RESID 78 (F): N 117.911 117.911 124.754 -6.843 RESID 78 (F): HA 4.659 4.659 4.687 -0.028 RESID 78 (F): C 175.673 175.673 176.206 -0.533 RESID 78 (F): CA 57.160 57.160 56.655 0.505 RESID 78 (F): CB 45.405 45.405 41.347 4.058 RESID 78 (F): H 9.235 9.235 8.233 1.002 RESID 79 (D): N 119.296 119.296 118.918 0.378 RESID 79 (D): HA 4.462 4.462 4.327 0.135 RESID 79 (D): C 174.482 174.482 175.641 -1.159 RESID 79 (D): CA 56.629 56.629 57.274 -0.645 RESID 79 (D): CB 41.697 41.697 40.719 0.977 RESID 79 (D): H 9.187 9.187 8.774 0.413 RESID 80 (H): N 107.631 107.631 110.268 -2.637 RESID 80 (H): HA 5.022 5.022 4.999 0.023 RESID 80 (H): C 174.626 174.626 175.354 -0.728 RESID 80 (H): CA 54.223 54.223 55.203 -0.980 RESID 80 (H): CB 32.205 32.205 31.021 1.184 RESID 80 (H): H 7.200 7.200 7.079 0.121 RESID 81 (L): N 120.710 120.710 121.557 -0.847 RESID 81 (L): HA 3.804 3.804 4.201 -0.397 RESID 81 (L): CA 58.709 58.709 60.031 -1.322 RESID 81 (L): CB 39.646 39.646 39.972 -0.326 RESID 81 (L): H 8.886 8.886 9.124 -0.238 RESID 82 (P): HA 4.020 4.020 4.402 -0.382 RESID 82 (P): C 175.619 175.619 177.449 -1.830 RESID 82 (P): CA 67.025 67.025 64.655 2.370 RESID 82 (P): CB 30.962 30.962 30.620 0.342 RESID 83 (A): N 124.281 124.281 121.536 2.745 RESID 83 (A): HA 4.019 4.019 4.311 -0.292 RESID 83 (A): C 179.709 179.709 178.592 1.117 RESID 83 (A): CA 54.985 54.985 54.379 0.606 RESID 83 (A): CB 18.425 18.425 18.787 -0.362 RESID 83 (A): H 8.527 8.527 7.946 0.581 RESID 84 (L): N 122.960 122.960 117.796 5.164 RESID 84 (L): HA 1.917 1.917 3.143 -1.226 RESID 84 (L): C 177.652 177.652 178.119 -0.467 RESID 84 (L): CA 58.261 58.261 57.240 1.021 RESID 84 (L): CB 42.544 42.544 41.039 1.505 RESID 84 (L): H 6.982 6.982 7.383 -0.401 RESID 85 (L): N 117.940 117.940 118.050 -0.110 RESID 85 (L): HA 3.463 3.463 3.837 -0.374 RESID 85 (L): C 178.809 178.809 177.988 0.821 RESID 85 (L): CA 57.522 57.522 56.964 0.558 RESID 85 (L): CB 41.242 41.242 41.337 -0.095 RESID 85 (L): H 7.773 7.773 7.397 0.376 RESID 86 (E): N 115.762 115.762 117.702 -1.940 RESID 86 (E): HA 3.540 3.540 4.042 -0.502 RESID 86 (E): C 180.228 180.228 178.563 1.665 RESID 86 (E): CA 58.943 58.943 58.094 0.849 RESID 86 (E): CB 29.561 29.561 29.569 -0.008 RESID 86 (E): H 8.300 8.300 7.324 0.976 RESID 87 (F): N 121.135 121.135 122.022 -0.887 RESID 87 (F): HA 4.122 4.122 4.177 -0.055 RESID 87 (F): C 179.497 179.497 177.188 2.309 RESID 87 (F): CA 62.090 62.090 60.540 1.550 RESID 87 (F): CB 40.103 40.103 39.303 0.800 RESID 87 (F): H 7.717 7.717 7.485 0.232 RESID 88 (Y): N 116.579 116.579 116.844 -0.265 RESID 88 (Y): HA 4.933 4.933 4.298 0.635 RESID 88 (Y): C 174.799 174.799 176.712 -1.913 RESID 88 (Y): CA 61.333 61.333 58.697 2.636 RESID 88 (Y): CB 36.539 36.539 37.047 -0.507 RESID 88 (Y): H 7.478 7.478 7.945 -0.467 RESID 89 (K): N 117.737 117.737 119.046 -1.309 RESID 89 (K): HA 4.466 4.466 4.022 0.444 RESID 89 (K): C 178.417 178.417 176.982 1.435 RESID 89 (K): CA 59.486 59.486 58.372 1.114 RESID 89 (K): CB 34.523 34.523 32.583 1.940 RESID 89 (K): H 7.505 7.505 7.461 0.044 RESID 90 (I): N 110.972 110.972 108.858 2.114 RESID 90 (I): HA 4.181 4.181 4.207 -0.026 RESID 90 (I): C 174.571 174.571 174.737 -0.166 RESID 90 (I): CA 60.516 60.516 59.823 0.693 RESID 90 (I): CB 39.979 39.979 38.374 1.605 RESID 90 (I): H 6.710 6.710 7.114 -0.404 RESID 91 (H): N 119.479 119.479 119.003 0.476 RESID 91 (H): HA 4.357 4.357 4.485 -0.128 RESID 91 (H): C 172.751 172.751 175.128 -2.377 RESID 91 (H): CA 55.066 55.066 57.293 -2.227 RESID 91 (H): CB 29.756 29.756 32.545 -2.789 RESID 91 (H): H 7.460 7.460 7.118 0.342 RESID 92 (Y): N 117.642 117.642 114.687 2.955 RESID 92 (Y): HA 4.131 4.131 4.406 -0.275 RESID 92 (Y): C 177.348 177.348 175.401 1.947 RESID 92 (Y): CA 58.627 58.627 58.618 0.009 RESID 92 (Y): CB 39.481 39.481 36.419 3.062 RESID 92 (Y): H 8.067 8.067 7.382 0.685 RESID 93 (L): N 123.560 123.560 121.464 2.096 RESID 93 (L): HA 4.104 4.104 4.269 -0.165 RESID 93 (L): C 175.610 175.610 176.892 -1.282 RESID 93 (L): CA 56.381 56.381 55.683 0.698 RESID 93 (L): CB 38.896 38.896 41.860 -2.964 RESID 93 (L): H 7.907 7.907 8.167 -0.260 RESID 94 (D): N 118.194 118.194 115.899 2.295 RESID 94 (D): HA 4.940 4.940 4.892 0.048 RESID 94 (D): C 176.123 176.123 176.184 -0.061 RESID 94 (D): CA 56.235 56.235 55.563 0.672 RESID 94 (D): CB 42.078 42.078 43.064 -0.986 RESID 94 (D): H 8.640 8.640 7.607 1.033 RESID 95 (T): N 105.073 105.073 109.024 -3.951 RESID 95 (T): HA 4.318 4.318 4.246 0.072 RESID 95 (T): C 174.685 174.685 172.751 1.934 RESID 95 (T): CA 60.756 60.756 63.231 -2.475 RESID 95 (T): CB 71.058 71.058 69.198 1.860 RESID 95 (T): H 8.576 8.576 8.202 0.374 RESID 96 (T): N 116.817 116.817 118.511 -1.694 RESID 96 (T): HA 5.129 5.129 4.847 0.282 RESID 96 (T): C 172.464 172.464 173.432 -0.968 RESID 96 (T): CA 60.762 60.762 61.435 -0.673 RESID 96 (T): CB 71.425 71.425 71.431 -0.006 RESID 96 (T): H 8.205 8.205 7.575 0.630 RESID 97 (T): N 114.324 114.324 114.052 0.272 RESID 97 (T): HA 5.128 5.128 4.403 0.725 RESID 97 (T): C 175.480 175.480 174.548 0.932 RESID 97 (T): CA 60.233 60.233 59.491 0.742 RESID 97 (T): CB 70.415 70.415 70.268 0.147 RESID 97 (T): H 7.128 7.128 8.284 -1.156 RESID 98 (L): N 116.674 116.674 122.310 -5.636 RESID 98 (L): HA 4.075 4.075 3.939 0.136 RESID 98 (L): C 177.892 177.892 176.622 1.270 RESID 98 (L): CA 59.597 59.597 55.404 4.192 RESID 98 (L): CB 41.172 41.172 40.265 0.907 RESID 98 (L): H 8.743 8.743 8.171 0.572 RESID 99 (I): N 122.988 122.988 122.091 0.897 RESID 99 (I): HA 4.415 4.415 4.123 0.292 RESID 99 (I): C 175.055 175.055 176.025 -0.970 RESID 99 (I): CA 62.183 62.183 61.600 0.583 RESID 99 (I): CB 40.252 40.252 38.731 1.521 RESID 99 (I): H 8.998 8.998 8.222 0.776 RESID 100 (E): N 114.067 114.067 112.962 1.105 RESID 100 (E): CA 52.910 52.910 53.892 -0.982 RESID 100 (E): CB 31.155 31.155 29.995 1.160 RESID 100 (E): H 7.332 7.332 7.673 -0.341 RESID 101 (P): HA 4.952 4.952 3.774 1.178 RESID 101 (P): C 175.976 175.976 176.423 -0.447 RESID 101 (P): CA 53.312 53.312 61.965 -8.653 RESID 101 (P): CB 31.598 31.598 32.228 -0.630 RESID 102 (A): N 125.968 125.968 122.392 3.576 RESID 102 (A): HA 4.516 4.516 4.290 0.226 RESID 102 (A): CA 49.852 49.852 50.672 -0.820 RESID 102 (A): CB 17.766 17.766 17.931 -0.165 RESID 102 (A): H 8.232 8.232 8.082 0.150 RESID 103 (P): HA 4.283 4.283 4.257 0.026 RESID 103 (P): CA 62.435 62.435 63.690 -1.255 RESID 103 (P): CB 32.145 32.145 30.739 1.406 RESID 104 (R): HA 4.004 4.004 4.057 -0.053 RESID 104 (R): CA 56.660 56.660 58.149 -1.489 RESID 106 (P): C 174.587 174.587 175.619 -1.032 RESID 106 (P): CA 57.867 57.867 62.932 -5.065 RESID 106 (P): CB 31.942 31.942 31.468 0.474 RESID 107 (S): N 121.280 121.280 121.934 -0.654 RESID 107 (S): CA 61.772 61.772 55.953 5.819 RESID 107 (S): CB 63.234 63.234 63.450 -0.216 RESID 107 (S): H 8.132 8.132 8.217 -0.085 RESID 109 (P): C 177.129 177.129 176.125 1.004 RESID 109 (P): CA 62.638 62.638 62.892 -0.254 RESID 109 (P): CB 30.970 30.970 30.677 0.293 RESID 110 (M): N 120.772 120.772 121.319 -0.547 RESID 110 (M): C 176.892 176.892 176.187 0.705 RESID 110 (M): CA 55.310 55.310 56.733 -1.423 RESID 110 (M): CB 32.202 32.202 33.319 -1.117 RESID 110 (M): H 8.430 8.430 8.340 0.090 RESID 111 (G): N 110.158 110.158 106.407 3.751 RESID 111 (G): C 177.430 177.430 172.813 4.617 RESID 111 (G): CA 44.951 44.951 44.460 0.491 RESID 111 (G): H 8.384 8.384 7.712 0.672 RESID 112 (S): N 116.762 116.762 116.662 0.100 RESID 112 (S): CA 55.948 55.948 58.722 -2.774 RESID 112 (S): CB 62.745 62.745 63.476 -0.731 RESID 112 (S): H 8.161 8.161 8.274 -0.113 RESID 113 (V): C 176.083 176.083 176.883 -0.800 RESID 114 (S): N 119.151 119.151 116.522 2.629 RESID 114 (S): C 173.638 173.638 174.215 -0.577 RESID 114 (S): CA 58.005 58.005 57.979 0.026 RESID 114 (S): CB 63.169 63.169 64.122 -0.953 RESID 114 (S): H 8.319 8.319 8.034 0.285 RESID 115 (A): N 126.914 126.914 126.214 0.700 RESID 115 (A): CA 51.561 51.561 52.046 -0.485 RESID 115 (A): CB 17.714 17.714 17.480 0.234 RESID 115 (A): H 8.197 8.197 8.440 -0.243 RESID 119 (P): C 177.065 177.065 175.716 1.349 RESID 120 (T): N 113.976 113.976 116.651 -2.675 RESID 120 (T): C 174.461 174.461 172.495 1.966 RESID 120 (T): CA 61.215 61.215 60.333 0.882 RESID 120 (T): CB 69.508 69.508 71.711 -2.203 RESID 120 (T): H 8.138 8.138 7.808 0.330 RESID 121 (A): N 125.859 125.859 123.530 2.329 RESID 121 (A): CA 52.281 52.281 52.034 0.247 RESID 121 (A): CB 18.623 18.623 20.350 -1.727 RESID 121 (A): H 8.272 8.272 8.024 0.248 RESID 122 (E): C 176.316 176.316 175.446 0.870 RESID 123 (D): N 120.448 120.448 118.713 1.735 RESID 123 (D): C 175.906 175.906 175.743 0.163 RESID 123 (D): CA 54.167 54.167 56.678 -2.511 RESID 123 (D): CB 40.695 40.695 40.399 0.296 RESID 123 (D): H 8.181 8.181 8.540 -0.359 RESID 124 (N): N 118.207 118.207 117.997 0.210 RESID 124 (N): C 174.851 174.851 173.986 0.865 RESID 124 (N): CA 52.771 52.771 53.535 -0.764 RESID 124 (N): CB 38.304 38.304 39.763 -1.459 RESID 124 (N): H 8.307 8.307 8.056 0.251 RESID 125 (L): N 121.311 121.311 121.947 -0.636 RESID 125 (L): C 175.750 175.750 175.311 0.439 RESID 125 (L): CA 54.428 54.428 55.534 -1.106 RESID 125 (L): CB 41.350 41.350 40.365 0.985 RESID 125 (L): H 7.747 7.747 8.416 -0.669 RESID 126 (E): N 122.485 122.485 118.809 3.676 RESID 126 (E): C 174.008 174.008 174.142 -0.134 RESID 126 (E): CA 54.855 54.855 56.309 -1.454 RESID 126 (E): CB 30.472 30.472 31.079 -0.607 RESID 126 (E): H 8.453 8.453 8.172 0.281 RESID 127 (Y): N 122.713 122.713 120.947 1.766 RESID 127 (Y): C 176.859 176.859 174.501 2.358 RESID 127 (Y): CA 56.528 56.528 56.685 -0.157 RESID 127 (Y): CB 40.982 40.982 39.500 1.482 RESID 127 (Y): H 8.469 8.469 7.996 0.473 RESID 128 (V): N 112.432 112.432 124.840 -12.408 RESID 128 (V): C 173.150 173.150 174.158 -1.008 RESID 128 (V): CA 57.940 57.940 60.583 -2.643 RESID 128 (V): CB 34.935 34.935 35.423 -0.488 RESID 128 (V): H 9.078 9.078 9.057 0.021 RESID 129 (R): N 120.373 120.373 124.704 -4.331 RESID 129 (R): C 176.539 176.539 175.430 1.109 RESID 129 (R): CA 52.534 52.534 53.920 -1.386 RESID 129 (R): CB 32.942 32.942 33.249 -0.307 RESID 129 (R): H 9.010 9.010 8.139 0.871 RESID 130 (T): N 116.637 116.637 113.764 2.873 RESID 130 (T): CA 60.618 60.618 60.972 -0.354 RESID 130 (T): CB 69.170 69.170 70.407 -1.237 RESID 130 (T): H 9.045 9.045 8.487 0.558 RESID 131 (L): N 122.910 122.910 124.114 -1.204 RESID 131 (L): C 175.269 175.269 178.899 -3.630 RESID 131 (L): CA 55.122 55.122 55.728 -0.606 RESID 131 (L): CB 43.108 43.108 42.510 0.598 RESID 131 (L): H 9.224 9.224 8.418 0.806 RESID 132 (Y): N 112.885 112.885 119.927 -7.042 RESID 132 (Y): C 173.818 173.818 175.879 -2.061 RESID 132 (Y): CA 54.230 54.230 60.551 -6.321 RESID 132 (Y): CB 42.672 42.672 39.933 2.739 RESID 132 (Y): H 7.284 7.284 7.601 -0.317 RESID 133 (D): N 118.003 118.003 120.100 -2.097 RESID 133 (D): C 175.779 175.779 174.472 1.307 RESID 133 (D): CA 54.351 54.351 55.398 -1.047 RESID 133 (D): CB 41.241 41.241 39.959 1.282 RESID 133 (D): H 8.399 8.399 8.453 -0.054 RESID 134 (F): N 121.081 121.081 124.085 -3.004 RESID 134 (F): CA 52.552 52.552 54.830 -2.278 RESID 134 (F): CB 41.217 41.217 41.583 -0.366 RESID 134 (F): H 8.797 8.797 7.181 1.616 RESID 136 (G): C 171.616 171.616 174.741 -3.125 RESID 137 (N): N 119.394 119.394 118.034 1.360 RESID 137 (N): C 174.500 174.500 173.739 0.761 RESID 137 (N): CA 44.670 44.670 54.694 -10.024 RESID 137 (N): H 9.477 9.477 8.407 1.070 RESID 138 (D): N 120.608 120.608 119.659 0.949 RESID 138 (D): C 176.987 176.987 174.299 2.688 RESID 138 (D): CA 52.992 52.992 53.184 -0.193 RESID 138 (D): H 8.216 8.216 7.972 0.244 RESID 139 (A): N 124.371 124.371 120.677 3.694 RESID 139 (A): C 178.472 178.472 177.769 0.703 RESID 139 (A): CA 54.513 54.513 52.617 1.896 RESID 139 (A): CB 18.045 18.045 20.115 -2.070 RESID 139 (A): H 8.565 8.565 8.509 0.056 RESID 140 (E): N 115.022 115.022 120.182 -5.160 RESID 140 (E): C 177.027 177.027 175.263 1.764 RESID 140 (E): CA 56.181 56.181 58.074 -1.893 RESID 140 (E): CB 28.619 28.619 31.087 -2.468 RESID 140 (E): H 8.616 8.616 8.155 0.461 RESID 141 (D): N 121.913 121.913 120.942 0.971 RESID 141 (D): C 175.923 175.923 175.013 0.910 RESID 141 (D): CA 54.736 54.736 54.134 0.602 RESID 141 (D): CB 41.305 41.305 41.912 -0.607 RESID 141 (D): H 7.636 7.636 7.965 -0.329 RESID 142 (L): N 127.651 127.651 125.281 2.370 RESID 142 (L): CA 50.955 50.955 52.477 -1.522 RESID 142 (L): CB 42.343 42.343 44.089 -1.746 RESID 142 (L): H 9.479 9.479 8.512 0.967 RESID 143 (P): C 177.924 177.924 175.726 2.198 RESID 144 (F): N 114.483 114.483 120.863 -6.380 RESID 144 (F): C 175.055 175.055 174.981 0.074 RESID 144 (F): CA 55.543 55.543 54.648 0.895 RESID 144 (F): CB 40.581 40.581 41.261 -0.680 RESID 144 (F): H 8.637 8.637 7.515 1.122 RESID 145 (K): N 121.342 121.342 120.470 0.872 RESID 145 (K): C 176.925 176.925 177.693 -0.768 RESID 145 (K): CA 53.043 53.043 54.533 -1.490 RESID 145 (K): CB 33.804 33.804 34.360 -0.556 RESID 145 (K): H 9.418 9.418 8.558 0.860 RESID 146 (K): N 123.378 123.378 117.954 5.424 RESID 146 (K): CA 57.883 57.883 57.850 0.033 RESID 146 (K): CB 32.008 32.008 32.946 -0.938 RESID 146 (K): H 9.002 9.002 8.603 0.399 RESID 147 (G): C 174.315 174.315 173.633 0.682 RESID 148 (E): N 121.392 121.392 119.790 1.602 RESID 148 (E): C 174.998 174.998 175.378 -0.380 RESID 148 (E): CA 56.867 56.867 55.302 1.565 RESID 148 (E): CB 31.649 31.649 31.747 -0.098 RESID 148 (E): H 7.937 7.937 7.688 0.249 RESID 149 (I): N 120.124 120.124 122.252 -2.128 RESID 149 (I): C 176.647 176.647 174.768 1.879 RESID 149 (I): CA 58.621 58.621 60.236 -1.615 RESID 149 (I): CB 36.952 36.952 38.079 -1.127 RESID 149 (I): H 8.346 8.346 8.600 -0.254 RESID 150 (L): N 126.950 126.950 125.680 1.270 RESID 150 (L): CA 51.967 51.967 53.062 -1.095 RESID 150 (L): CB 44.182 44.182 45.695 -1.513 RESID 150 (L): H 8.988 8.988 9.241 -0.253 RESID 151 (V): C 175.670 175.670 175.642 0.028 RESID 152 (I): N 124.997 124.997 128.879 -3.882 RESID 152 (I): CA 58.331 58.331 60.127 -1.796 RESID 152 (I): CB 34.093 34.093 35.175 -1.082 RESID 152 (I): H 8.673 8.673 8.755 -0.082 RESID 153 (I): N 124.710 124.710 128.965 -4.255 RESID 153 (I): C 176.264 176.264 174.358 1.906 RESID 154 (E): N 117.398 117.398 115.927 1.471 RESID 154 (E): C 173.959 173.959 174.335 -0.376 RESID 154 (E): CA 55.289 55.289 54.474 0.815 RESID 154 (E): CB 32.842 32.842 33.162 -0.320 RESID 154 (E): H 7.818 7.818 8.284 -0.466 RESID 155 (K): N 121.130 121.130 123.943 -2.813 RESID 155 (K): CA 53.022 53.022 52.627 0.395 RESID 155 (K): CB 32.663 32.663 32.816 -0.152 RESID 155 (K): H 8.654 8.654 8.346 0.308 RESID 157 (E): C 175.190 175.190 175.551 -0.361 RESID 157 (E): CA 53.785 53.785 54.180 -0.395 RESID 157 (E): CB 32.685 32.685 32.218 0.467 RESID 158 (E): N 117.425 117.425 118.686 -1.261 RESID 158 (E): C 178.600 178.600 176.809 1.791 RESID 158 (E): CA 59.044 59.044 57.243 1.801 RESID 158 (E): CB 29.706 29.706 30.017 -0.311 RESID 158 (E): H 8.678 8.678 8.800 -0.122 RESID 159 (Q): N 110.925 110.925 117.168 -6.243 RESID 159 (Q): C 175.539 175.539 175.642 -0.103 RESID 159 (Q): CA 54.942 54.942 56.788 -1.846 RESID 159 (Q): CB 28.572 28.572 29.903 -1.331 RESID 159 (Q): H 8.483 8.483 8.139 0.344 RESID 160 (W): N 120.171 120.171 119.318 0.853 RESID 160 (W): C 173.444 173.444 174.633 -1.189 RESID 160 (W): CA 56.175 56.175 56.563 -0.388 RESID 160 (W): CB 31.796 31.796 32.611 -0.815 RESID 160 (W): H 6.826 6.826 7.816 -0.990 RESID 161 (W): N 120.687 120.687 120.767 -0.080 RESID 161 (W): C 174.736 174.736 175.607 -0.871 RESID 161 (W): CA 51.889 51.889 55.016 -3.127 RESID 161 (W): CB 32.772 32.772 32.052 0.720 RESID 161 (W): H 8.462 8.462 9.499 -1.037 RESID 162 (S): N 115.691 115.691 119.602 -3.911 RESID 162 (S): C 174.320 174.320 173.323 0.997 RESID 162 (S): CA 57.011 57.011 58.383 -1.372 RESID 162 (S): CB 63.948 63.948 63.558 0.390 RESID 162 (S): H 8.830 8.830 9.292 -0.462 RESID 163 (A): N 130.630 130.630 128.530 2.100 RESID 163 (A): CA 50.029 50.029 49.947 0.082 RESID 163 (A): CB 25.500 25.500 22.557 2.943 RESID 163 (A): H 9.585 9.585 9.179 0.406 RESID 164 (R): N 117.526 117.526 120.898 -3.372 RESID 164 (R): C 176.719 176.719 176.687 0.032 RESID 164 (R): CA 52.975 52.975 54.312 -1.337 RESID 164 (R): CB 34.260 34.260 30.641 3.619 RESID 164 (R): H 9.097 9.097 9.038 0.059 RESID 165 (N): N 123.935 123.935 122.712 1.223 RESID 165 (N): C 178.484 178.484 176.858 1.626 RESID 165 (N): CA 50.332 50.332 54.528 -4.196 RESID 165 (N): CB 39.487 39.487 39.537 -0.050 RESID 165 (N): H 8.756 8.756 9.133 -0.377 RESID 166 (K): N 118.464 118.464 121.479 -3.015 RESID 166 (K): C 176.967 176.967 177.131 -0.164 RESID 166 (K): CA 58.430 58.430 58.445 -0.015 RESID 166 (K): CB 30.918 30.918 32.348 -1.430 RESID 166 (K): H 8.915 8.915 9.575 -0.660 RESID 167 (D): N 118.138 118.138 116.195 1.943 RESID 167 (D): C 176.464 176.464 176.967 -0.503 RESID 167 (D): CA 54.212 54.212 55.133 -0.921 RESID 167 (D): CB 41.178 41.178 41.566 -0.388 RESID 167 (D): H 7.508 7.508 8.362 -0.854 RESID 168 (G): N 107.901 107.901 107.042 0.859 RESID 168 (G): C 173.613 173.613 173.483 0.130 RESID 168 (G): CA 44.783 44.783 44.971 -0.188 RESID 168 (G): H 8.173 8.173 8.111 0.062 RESID 169 (R): N 124.324 124.324 120.989 3.335 RESID 169 (R): CA 56.106 56.106 56.023 0.083 RESID 169 (R): CB 29.648 29.648 31.081 -1.433 RESID 169 (R): H 7.998 7.998 8.182 -0.184 RESID 170 (V): C 177.590 177.590 174.905 2.685 RESID 171 (G): N 112.582 112.582 113.711 -1.129 RESID 171 (G): C 170.991 170.991 172.486 -1.495 RESID 171 (G): CA 45.361 45.361 44.825 0.536 RESID 171 (G): H 9.013 9.013 8.651 0.362 RESID 172 (M): N 117.368 117.368 120.504 -3.136 RESID 172 (M): C 177.921 177.921 176.091 1.830 RESID 172 (M): CA 53.536 53.536 54.615 -1.079 RESID 172 (M): CB 30.838 30.838 33.781 -2.943 RESID 172 (M): H 8.885 8.885 9.094 -0.209 RESID 173 (I): N 113.130 113.130 117.555 -4.425 RESID 173 (I): CA 56.284 56.284 58.029 -1.745 RESID 173 (I): CB 40.870 40.870 40.843 0.027 RESID 173 (I): H 9.704 9.704 9.349 0.355 RESID 174 (P): C 176.714 176.714 177.627 -0.913 RESID 174 (P): CA 66.290 66.290 61.164 5.126 RESID 174 (P): CB 28.993 28.993 30.549 -1.556 RESID 175 (V): N 128.066 128.066 124.242 3.824 RESID 175 (V): CA 59.356 59.356 67.258 -7.902 RESID 175 (V): H 7.327 7.327 8.179 -0.852 RESID 176 (P): C 176.351 176.351 176.980 -0.629 RESID 177 (Y): N 115.756 115.756 114.395 1.361 RESID 177 (Y): C 175.011 175.011 175.587 -0.576 RESID 177 (Y): CA 56.756 56.756 57.104 -0.348 RESID 177 (Y): CB 37.507 37.507 38.908 -1.401 RESID 177 (Y): H 7.784 7.784 7.543 0.241 RESID 178 (V): N 111.428 111.428 116.001 -4.573 RESID 178 (V): C 173.417 173.417 175.958 -2.541 RESID 178 (V): CA 58.307 58.307 59.366 -1.059 RESID 178 (V): CB 34.602 34.602 34.014 0.588 RESID 178 (V): H 7.801 7.801 7.535 0.266 RESID 179 (E): N 118.581 118.581 120.338 -1.757 RESID 179 (E): C 175.225 175.225 174.953 0.272 RESID 179 (E): CA 53.114 53.114 56.210 -3.096 RESID 179 (E): CB 32.712 32.712 30.158 2.554 RESID 179 (E): H 8.819 8.819 8.524 0.295 RESID 180 (K): N 124.167 124.167 119.591 4.576 RESID 180 (K): C 176.303 176.303 176.375 -0.072 RESID 180 (K): CA 57.318 57.318 55.584 1.734 RESID 180 (K): CB 31.675 31.675 32.233 -0.557 RESID 180 (K): H 8.775 8.775 7.768 1.007 RESID 181 (L): N 125.157 125.157 124.745 0.412 RESID 181 (L): C 176.462 176.462 177.259 -0.797 RESID 181 (L): CA 54.470 54.470 56.454 -1.984 RESID 181 (L): CB 41.625 41.625 42.874 -1.249 RESID 181 (L): H 8.084 8.084 8.681 -0.597 RESID 182 (V): N 123.167 123.167 114.956 8.211 RESID 182 (V): C 175.983 175.983 174.690 1.293 RESID 182 (V): CA 61.613 61.613 62.428 -0.815 RESID 182 (V): CB 32.085 32.085 32.233 -0.148 RESID 182 (V): H 8.345 8.345 8.100 0.245 RESID 183 (R): N 125.775 125.775 125.312 0.463 RESID 183 (R): CA 57.801 57.801 56.060 1.741 RESID 183 (R): CB 30.091 30.091 33.390 -3.299 RESID 183 (R): H 8.530 8.530 8.421 0.109 RESID 184 (S): C 173.239 173.239 174.006 -0.767 RESID 185 (S): N 116.511 116.511 120.341 -3.830 RESID 185 (S): CA 58.428 58.428 56.243 2.184 RESID 185 (S): CB 69.737 69.737 62.824 6.913 RESID 185 (S): H 7.944 7.944 8.547 -0.603 RESID 190 (H): C 176.953 176.953 174.707 2.246 RESID 190 (H): CA 54.229 54.229 55.609 -1.380 RESID 190 (H): CB 35.112 35.112 31.938 3.174 RESID 191 (G): N 109.491 109.491 111.858 -2.367 RESID 191 (G): C 172.295 172.295 173.337 -1.042 RESID 191 (G): CA 45.227 45.227 44.433 0.794 RESID 191 (G): H 8.719 8.719 8.404 0.315 RESID 192 (N): N 118.700 118.700 116.479 2.221 RESID 192 (N): HA 4.312 4.312 4.482 -0.170 RESID 192 (N): C 176.369 176.369 175.502 0.867 RESID 192 (N): CA 57.787 57.787 54.275 3.512 RESID 192 (N): H 7.508 7.508 8.450 -0.942 RESID 193 (R): N 120.743 120.743 118.741 2.002 RESID 193 (R): H 9.032 9.032 8.006 1.026 RESID 197 (S): HA 4.388 4.388 4.442 -0.054 RESID 197 (S): C 174.133 174.133 174.068 0.065 RESID 197 (S): CA 58.128 58.128 57.878 0.250 RESID 197 (S): CB 62.966 62.966 63.735 -0.769 RESID 198 (Y): N 121.435 121.435 123.796 -2.361 RESID 198 (Y): HA 4.543 4.543 4.111 0.432 RESID 198 (Y): C 176.230 176.230 177.271 -1.041 RESID 198 (Y): CA 57.536 57.536 58.974 -1.438 RESID 198 (Y): CB 38.279 38.279 37.035 1.244 RESID 198 (Y): H 8.071 8.071 8.251 -0.180 RESID 199 (G): N 110.039 110.039 107.175 2.864 RESID 199 (G): C 173.475 173.475 173.788 -0.313 RESID 199 (G): CA 44.805 44.805 45.008 -0.203 RESID 199 (G): H 8.162 8.162 8.535 -0.373 RESID 200 (I): N 121.530 121.530 124.333 -2.803 RESID 200 (I): CA 58.102 58.102 57.576 0.526 RESID 200 (I): CB 37.760 37.760 38.327 -0.567 RESID 200 (I): H 7.851 7.851 7.578 0.273 RESID 201 (P): C 176.485 176.485 175.637 0.848 RESID 201 (P): CA 53.893 53.893 62.485 -8.592 RESID 201 (P): CB 29.042 29.042 31.468 -2.426 RESID 202 (E): N 122.468 122.468 124.119 -1.651 RESID 202 (E): CA 62.490 62.490 54.443 8.047 RESID 202 (E): CB 31.170 31.170 30.601 0.569 RESID 202 (E): H 8.328 8.328 8.433 -0.105 RESID 203 (P): CA 62.803 62.803 63.363 -0.560 RESID 203 (P): CB 31.220 31.220 32.445 -1.225 RESID 204 (A): N 123.251 123.251 120.849 2.402 RESID 204 (A): HA 4.180 4.180 4.472 -0.292 RESID 204 (A): CA 52.124 52.124 51.648 0.476 RESID 204 (A): CB 18.892 18.892 20.033 -1.141 RESID 204 (A): H 8.308 8.308 7.790 0.518 RESID 205 (H): N 117.874 117.874 121.114 -3.240 RESID 205 (H): C 173.282 173.282 174.140 -0.858 RESID 205 (H): H 8.045 8.045 8.587 -0.542 RESID 206 (A): N 125.519 125.519 128.180 -2.661 RESID 206 (A): HA 4.204 4.204 4.040 0.164 RESID 206 (A): CA 40.196 40.196 52.578 -12.382 RESID 206 (A): CB 19.407 19.407 19.182 0.225 RESID 206 (A): H 8.061 8.061 8.743 -0.682 RESID 207 (Y): N 120.381 120.381 117.822 2.559 RESID 207 (Y): HA 4.570 4.570 4.595 -0.025 RESID 207 (Y): CA 52.572 52.572 58.281 -5.709 RESID 207 (Y): CB 41.333 41.333 39.382 1.951 RESID 207 (Y): H 8.199 8.199 8.334 -0.135 RESID 208 (A): HA 4.281 4.281 4.056 0.225 RESID 208 (A): C 177.736 177.736 177.287 0.449 RESID 208 (A): CA 52.084 52.084 54.252 -2.168 RESID 208 (A): CB 18.999 18.999 17.913 1.086 RESID 209 (Q): N 119.295 119.295 119.207 0.088 RESID 209 (Q): CA 61.474 61.474 53.450 8.024 RESID 209 (Q): CB 32.039 32.039 30.493 1.546 RESID 209 (Q): H 8.125 8.125 8.489 -0.364 RESID 210 (P): HA 4.395 4.395 4.370 0.025 RESID 210 (P): CA 62.584 62.584 64.291 -1.707 RESID 211 (Q): HA 4.377 4.377 4.484 -0.107 RESID 211 (Q): CA 55.859 55.859 55.823 0.036 RESID 211 (Q): CB 29.577 29.577 30.265 -0.688 RESID 212 (T): C 176.551 176.551 175.238 1.313 RESID 212 (T): CB 69.890 69.890 69.165 0.725 RESID 213 (T): N 108.487 108.487 115.679 -7.192 RESID 213 (T): CA 61.236 61.236 61.463 -0.227 RESID 213 (T): CB 69.091 69.091 68.635 0.456 RESID 213 (T): H 8.243 8.243 7.930 0.313 RESID 214 (T): N 119.445 119.445 112.311 7.134 RESID 214 (T): CA 59.425 59.425 62.943 -3.518 RESID 214 (T): CB 69.251 69.251 67.679 1.572 RESID 214 (T): H 8.188 8.188 7.793 0.395 RESID 215 (P): HA 4.361 4.361 4.406 -0.045 RESID 215 (P): C 175.422 175.422 177.586 -2.164 RESID 215 (P): CA 63.320 63.320 65.055 -1.735 RESID 215 (P): CB 31.918 31.918 31.734 0.184 RESID 216 (L): N 121.602 121.602 117.215 4.387 RESID 216 (L): CA 52.203 52.203 56.012 -3.809 RESID 216 (L): CB 42.451 42.451 39.943 2.508 RESID 216 (L): H 7.891 7.891 8.040 -0.149 RESID 217 (P): HA 4.398 4.398 4.548 -0.150 RESID 217 (P): C 176.577 176.577 175.066 1.511 RESID 217 (P): CA 62.984 62.984 61.963 1.021 RESID 217 (P): CB 32.056 32.056 31.970 0.086 RESID 218 (A): N 124.087 124.087 128.807 -4.720 RESID 218 (A): HA 4.309 4.309 4.374 -0.065 RESID 218 (A): C 177.844 177.844 177.217 0.627 RESID 218 (A): CA 52.379 52.379 51.617 0.762 RESID 218 (A): CB 19.133 19.133 18.875 0.258 RESID 218 (A): H 8.261 8.261 8.385 -0.124 RESID 219 (V): N 118.942 118.942 120.360 -1.418 RESID 219 (V): HA 4.142 4.142 4.567 -0.425 RESID 219 (V): CA 62.102 62.102 61.726 0.376 RESID 219 (V): CB 32.923 32.923 33.190 -0.267 RESID 219 (V): H 8.049 8.049 8.042 0.007 RESID 220 (S): N 119.207 119.207 121.178 -1.971 RESID 220 (S): HA 4.436 4.436 4.614 -0.178 RESID 220 (S): CA 57.813 57.813 58.121 -0.308 RESID 220 (S): CB 63.375 63.375 64.161 -0.786 RESID 220 (S): H 8.275 8.275 8.340 -0.065 RESID 221 (G): N 110.973 110.973 111.235 -0.262 RESID 221 (G): C 173.962 173.962 173.081 0.881 RESID 221 (G): CA 45.286 45.286 44.741 0.545 RESID 221 (G): H 8.374 8.374 8.524 -0.150 RESID 222 (S): N 115.516 115.516 116.644 -1.128 RESID 222 (S): HA 4.763 4.763 4.851 -0.088 RESID 222 (S): CA 56.407 56.407 56.557 -0.150 RESID 222 (S): CB 63.993 63.993 65.571 -1.578 RESID 222 (S): H 8.155 8.155 8.213 -0.058 RESID 223 (P): HA 4.417 4.417 4.496 -0.079 RESID 223 (P): CA 63.805 63.805 63.230 0.575 RESID 223 (P): CB 32.090 32.090 32.181 -0.091 RESID 224 (G): N 109.149 109.149 109.200 -0.051 RESID 224 (G): C 173.813 173.813 173.926 -0.113 RESID 224 (G): CA 44.512 44.512 44.851 -0.339 RESID 224 (G): H 8.376 8.376 8.407 -0.031 RESID 225 (A): N 123.599 123.599 122.950 0.649 RESID 225 (A): C 177.341 177.341 176.219 1.122 RESID 225 (A): CA 51.878 51.878 52.156 -0.278 RESID 225 (A): CB 19.169 19.169 20.157 -0.988 RESID 225 (A): H 7.959 7.959 8.216 -0.257 RESID 226 (A): N 123.218 123.218 121.671 1.547 RESID 226 (A): HA 4.350 4.350 4.733 -0.383 RESID 226 (A): C 177.520 177.520 177.429 0.091 RESID 226 (A): CA 52.535 52.535 51.464 1.071 RESID 226 (A): CB 19.171 19.171 20.399 -1.228 RESID 226 (A): H 8.169 8.169 7.521 0.648 RESID 227 (I): N 120.086 120.086 114.936 5.150 RESID 227 (I): HA 4.201 4.201 4.152 0.049 RESID 227 (I): C 174.814 174.814 175.309 -0.495 RESID 227 (I): CA 60.929 60.929 63.400 -2.470 RESID 227 (I): CB 38.872 38.872 38.140 0.732 RESID 227 (I): H 8.037 8.037 8.245 -0.208 RESID 228 (T): N 117.224 117.224 117.502 -0.278 RESID 228 (T): HA 4.203 4.203 4.678 -0.475 RESID 228 (T): CA 57.108 57.108 60.630 -3.522 RESID 228 (T): CB 69.945 69.945 69.602 0.343 RESID 228 (T): H 7.775 7.775 8.019 -0.244 RESID 229 (P): HA 4.750 4.750 4.556 0.194 RESID 229 (P): CA 62.480 62.480 62.493 -0.014 RESID 229 (P): CB 33.995 33.995 33.083 0.912 RESID 230 (L): N 123.629 123.629 123.037 0.592 RESID 230 (L): CA 53.076 53.076 52.353 0.723 RESID 230 (L): CB 40.608 40.608 41.602 -0.994 RESID 230 (L): H 8.453 8.453 8.439 0.014 RESID 231 (P): HA 4.412 4.412 4.648 -0.236 RESID 231 (P): C 176.571 176.571 176.704 -0.133 RESID 231 (P): CA 63.225 63.225 62.090 1.135 RESID 231 (P): CB 31.191 31.191 32.522 -1.331 RESID 232 (S): N 115.169 115.169 115.734 -0.565 RESID 232 (S): HA 4.450 4.450 4.503 -0.053 RESID 232 (S): CA 58.604 58.604 58.745 -0.141 RESID 232 (S): CB 63.962 63.962 60.884 3.078 RESID 232 (S): H 8.280 8.280 8.511 -0.231 RESID 233 (T): N 115.155 115.155 117.050 -1.895 RESID 233 (T): HA 4.351 4.351 4.172 0.179 RESID 233 (T): C 177.237 177.237 176.643 0.594 RESID 233 (T): CA 61.939 61.939 63.727 -1.788 RESID 233 (T): CB 68.986 68.986 69.174 -0.188 RESID 233 (T): H 8.096 8.096 8.465 -0.369 RESID 234 (Q): N 122.040 122.040 119.744 2.296 RESID 234 (Q): HA 4.681 4.681 3.935 0.746 RESID 234 (Q): C 176.177 176.177 174.597 1.580 RESID 234 (Q): CA 55.861 55.861 56.929 -1.068 RESID 234 (Q): CB 28.583 28.583 28.131 0.452 RESID 234 (Q): H 8.256 8.256 8.770 -0.514 RESID 235 (N): N 119.506 119.506 118.743 0.763 RESID 235 (N): HA 4.775 4.775 4.504 0.271 RESID 235 (N): C 174.974 174.974 174.473 0.501 RESID 235 (N): CA 53.191 53.191 54.321 -1.130 RESID 235 (N): CB 38.511 38.511 38.019 0.492 RESID 235 (N): H 8.346 8.346 8.263 0.083 RESID 236 (G): N 109.378 109.378 109.058 0.320 RESID 236 (G): CA 44.023 44.023 44.361 -0.338 RESID 236 (G): H 7.939 7.939 8.271 -0.332 RESID 237 (P): HA 4.336 4.336 4.160 0.176 RESID 237 (P): C 175.942 175.942 176.319 -0.377 RESID 237 (P): CA 62.797 62.797 62.391 0.407 RESID 237 (P): CB 27.421 27.421 32.025 -4.604 RESID 238 (V): N 120.535 120.535 123.539 -3.004 RESID 238 (V): HA 4.195 4.195 3.889 0.306 RESID 238 (V): C 173.775 173.775 175.138 -1.363 RESID 238 (V): CA 61.173 61.173 62.656 -1.483 RESID 238 (V): CB 38.328 38.328 31.627 6.701 RESID 238 (V): H 7.986 7.986 8.111 -0.125 RESID 239 (F): N 123.522 123.522 125.138 -1.616 RESID 239 (F): HA 5.539 5.539 4.959 0.580 RESID 239 (F): C 174.207 174.207 175.440 -1.233 RESID 239 (F): CA 56.993 56.993 57.338 -0.345 RESID 239 (F): CB 41.743 41.743 40.116 1.627 RESID 239 (F): H 8.927 8.927 8.670 0.257 RESID 240 (A): N 120.871 120.871 126.442 -5.571 RESID 240 (A): HA 5.352 5.352 5.276 0.076 RESID 240 (A): C 174.639 174.639 175.745 -1.106 RESID 240 (A): CA 49.736 49.736 50.364 -0.628 RESID 240 (A): CB 23.480 23.480 22.612 0.868 RESID 240 (A): H 9.398 9.398 9.067 0.331 RESID 241 (K): N 121.227 121.227 122.879 -1.652 RESID 241 (K): HA 5.373 5.373 4.931 0.443 RESID 241 (K): C 176.772 176.772 176.036 0.736 RESID 241 (K): CA 53.128 53.128 53.944 -0.816 RESID 241 (K): CB 34.850 34.850 34.122 0.728 RESID 241 (K): H 8.947 8.947 8.905 0.042 RESID 242 (A): N 126.833 126.833 130.882 -4.049 RESID 242 (A): HA 4.764 4.764 4.641 0.123 RESID 242 (A): C 178.506 178.506 177.674 0.832 RESID 242 (A): CA 52.788 52.788 51.779 1.009 RESID 242 (A): CB 19.084 19.084 18.481 0.603 RESID 242 (A): H 9.373 9.373 8.348 1.025 RESID 243 (I): N 118.731 118.731 117.863 0.868 RESID 243 (I): HA 4.454 4.454 4.160 0.294 RESID 243 (I): C 174.773 174.773 175.914 -1.141 RESID 243 (I): CA 60.613 60.613 61.965 -1.352 RESID 243 (I): CB 39.232 39.232 38.224 1.008 RESID 243 (I): H 8.933 8.933 8.470 0.463 RESID 244 (Q): N 121.616 121.616 119.588 2.028 RESID 244 (Q): HA 4.283 4.283 4.474 -0.191 RESID 244 (Q): C 172.815 172.815 174.118 -1.303 RESID 244 (Q): CA 54.750 54.750 54.389 0.361 RESID 244 (Q): CB 31.469 31.469 32.894 -1.425 RESID 244 (Q): H 7.438 7.438 7.547 -0.109 RESID 245 (K): N 124.215 124.215 122.066 2.149 RESID 245 (K): HA 3.962 3.962 4.423 -0.461 RESID 245 (K): C 175.679 175.679 176.523 -0.844 RESID 245 (K): CA 56.413 56.413 56.329 0.084 RESID 245 (K): CB 32.847 32.847 32.237 0.610 RESID 245 (K): H 8.318 8.318 8.586 -0.268 RESID 246 (R): N 127.327 127.327 127.627 -0.300 RESID 246 (R): HA 4.221 4.221 4.493 -0.272 RESID 246 (R): CA 56.279 56.279 54.961 1.318 RESID 246 (R): CB 32.987 32.987 29.291 3.696 RESID 246 (R): H 9.248 9.248 8.433 0.815 RESID 249 (C): HA 4.260 4.260 4.359 -0.099 RESID 249 (C): CA 55.886 55.886 56.619 -0.733 RESID 249 (C): CB 34.146 34.146 29.185 4.961 RESID 250 (A): HA 3.926 3.926 4.043 -0.117 RESID 250 (A): CA 54.344 54.344 54.323 0.021 RESID 250 (A): CB 18.342 18.342 18.270 0.072 RESID 251 (Y): N 110.618 110.618 110.026 0.592 RESID 251 (Y): HA 4.489 4.489 4.684 -0.196 RESID 251 (Y): C 175.286 175.286 175.055 0.231 RESID 251 (Y): CA 56.137 56.137 55.065 1.072 RESID 251 (Y): CB 37.203 37.203 38.314 -1.111 RESID 251 (Y): H 7.037 7.037 7.213 -0.176 RESID 252 (D): N 121.835 121.835 123.369 -1.534 RESID 252 (D): HA 4.763 4.763 4.816 -0.053 RESID 252 (D): CA 52.351 52.351 54.695 -2.344 RESID 252 (D): CB 39.995 39.995 39.944 0.051 RESID 252 (D): H 7.339 7.339 7.372 -0.033 RESID 253 (K): N 123.177 123.177 122.060 1.117 RESID 253 (K): HA 4.270 4.270 4.413 -0.143 RESID 253 (K): C 177.724 177.724 177.322 0.402 RESID 253 (K): CA 57.036 57.036 56.963 0.073 RESID 253 (K): H 8.396 8.396 7.958 0.438 RESID 254 (T): N 108.317 108.317 108.270 0.047 RESID 254 (T): HA 4.517 4.517 4.455 0.062 RESID 254 (T): C 174.012 174.012 173.383 0.629 RESID 254 (T): CA 61.036 61.036 60.525 0.511 RESID 254 (T): CB 69.307 69.307 68.683 0.624 RESID 254 (T): H 8.217 8.217 8.098 0.119 RESID 255 (A): N 124.762 124.762 124.254 0.508 RESID 255 (A): HA 4.524 4.524 5.066 -0.542 RESID 255 (A): C 176.630 176.630 176.311 0.319 RESID 255 (A): CA 51.352 51.352 50.648 0.704 RESID 255 (A): CB 20.135 20.135 20.232 -0.097 RESID 255 (A): H 7.096 7.096 7.490 -0.394 RESID 256 (L): N 124.379 124.379 122.635 1.744 RESID 256 (L): HA 4.328 4.328 4.452 -0.124 RESID 256 (L): C 176.007 176.007 175.796 0.211 RESID 256 (L): CA 53.502 53.502 54.183 -0.681 RESID 256 (L): CB 44.665 44.665 43.931 0.734 RESID 256 (L): H 8.889 8.889 8.045 0.844 RESID 257 (A): N 129.619 129.619 126.857 2.762 RESID 257 (A): HA 4.445 4.445 5.092 -0.647 RESID 257 (A): C 176.813 176.813 176.553 0.260 RESID 257 (A): CA 51.179 51.179 50.785 0.394 RESID 257 (A): CB 18.973 18.973 19.330 -0.357 RESID 257 (A): H 8.529 8.529 8.208 0.321 RESID 258 (L): N 119.300 119.300 124.794 -5.494 RESID 258 (L): HA 4.782 4.782 4.593 0.189 RESID 258 (L): CA 53.259 53.259 53.701 -0.442 RESID 258 (L): CB 45.972 45.972 44.668 1.304 RESID 258 (L): H 8.505 8.505 8.459 0.046 RESID 259 (E): N 123.919 123.919 122.860 1.059 RESID 259 (E): HA 4.516 4.516 4.416 0.100 RESID 259 (E): C 175.795 175.795 175.446 0.349 RESID 259 (E): CA 52.896 52.896 54.934 -2.038 RESID 259 (E): H 8.943 8.943 8.623 0.320 RESID 260 (V): N 122.122 122.122 125.308 -3.186 RESID 260 (V): HA 2.923 2.923 3.987 -1.064 RESID 260 (V): C 177.964 177.964 176.882 1.082 RESID 260 (V): CA 65.417 65.417 63.099 2.318 RESID 260 (V): CB 30.668 30.668 31.432 -0.764 RESID 260 (V): H 8.956 8.956 8.557 0.399 RESID 261 (G): N 116.009 116.009 117.157 -1.148 RESID 261 (G): C 176.288 176.288 173.209 3.079 RESID 261 (G): CA 44.210 44.210 44.672 -0.462 RESID 261 (G): H 8.799 8.799 8.817 -0.018 RESID 262 (D): N 121.945 121.945 120.641 1.304 RESID 262 (D): HA 4.423 4.423 4.927 -0.504 RESID 262 (D): C 175.381 175.381 175.133 0.248 RESID 262 (D): CA 55.243 55.243 52.199 3.044 RESID 262 (D): CB 41.819 41.819 42.880 -1.061 RESID 262 (D): H 8.180 8.180 7.811 0.369 RESID 263 (I): N 121.452 121.452 122.048 -0.596 RESID 263 (I): HA 4.707 4.707 4.584 0.123 RESID 263 (I): C 174.996 174.996 176.191 -1.195 RESID 263 (I): CA 59.289 59.289 59.930 -0.641 RESID 263 (I): CB 36.987 36.987 37.825 -0.838 RESID 263 (I): H 8.460 8.460 8.488 -0.028 RESID 264 (V): N 128.756 128.756 129.812 -1.056 RESID 264 (V): HA 4.309 4.309 4.210 0.099 RESID 264 (V): C 175.486 175.486 174.869 0.617 RESID 264 (V): CA 59.091 59.091 60.797 -1.706 RESID 264 (V): CB 34.541 34.541 30.888 3.653 RESID 264 (V): H 9.479 9.479 9.311 0.168 RESID 265 (K): N 128.101 128.101 130.142 -2.041 RESID 265 (K): HA 4.342 4.342 4.348 -0.006 RESID 265 (K): C 175.531 175.531 175.071 0.460 RESID 265 (K): CA 55.620 55.620 56.065 -0.445 RESID 265 (K): CB 33.149 33.149 32.324 0.825 RESID 265 (K): H 8.715 8.715 8.679 0.036 RESID 266 (V): N 129.537 129.537 127.934 1.603 RESID 266 (V): HA 4.333 4.333 4.370 -0.037 RESID 266 (V): C 176.166 176.166 174.288 1.878 RESID 266 (V): CA 63.339 63.339 61.676 1.663 RESID 266 (V): CB 30.712 30.712 33.666 -2.954 RESID 266 (V): H 9.073 9.073 8.352 0.721 RESID 267 (T): N 120.020 120.020 124.553 -4.533 RESID 267 (T): HA 4.189 4.189 4.316 -0.127 RESID 267 (T): C 176.054 176.054 174.944 1.110 RESID 267 (T): CA 62.204 62.204 64.084 -1.880 RESID 267 (T): CB 68.200 68.200 69.437 -1.237 RESID 267 (T): H 9.130 9.130 8.415 0.715 RESID 268 (R): N 120.839 120.839 121.253 -0.414 RESID 268 (R): HA 4.236 4.236 4.636 -0.400 RESID 268 (R): CA 56.321 56.321 54.110 2.211 RESID 268 (R): CB 33.049 33.049 31.928 1.121 RESID 268 (R): H 7.631 7.631 8.189 -0.558 RESID 269 (M): N 125.443 125.443 123.147 2.296 RESID 269 (M): C 174.392 174.392 175.013 -0.621 RESID 269 (M): H 8.532 8.532 8.545 -0.013 RESID 270 (N): N 119.125 119.125 123.907 -4.782 RESID 270 (N): HA 4.546 4.546 5.052 -0.506 RESID 270 (N): C 172.133 172.133 175.843 -3.710 RESID 270 (N): CA 53.639 53.639 52.539 1.099 RESID 270 (N): CB 39.845 39.845 40.545 -0.700 RESID 270 (N): H 6.631 6.631 8.947 -2.316 RESID 271 (I): N 122.532 122.532 118.337 4.195 RESID 271 (I): HA 4.417 4.417 4.164 0.253 RESID 271 (I): CA 63.348 63.348 63.017 0.331 RESID 271 (I): CB 38.198 38.198 36.875 1.323 RESID 271 (I): H 8.565 8.565 8.410 0.155 RESID 272 (N): HA 4.527 4.527 4.646 -0.119 RESID 272 (N): C 176.259 176.259 176.264 -0.005 RESID 272 (N): CA 53.225 53.225 53.380 -0.155 RESID 272 (N): CB 37.565 37.565 38.634 -1.069 RESID 273 (G): N 107.043 107.043 107.916 -0.873 RESID 273 (G): C 173.216 173.216 172.827 0.389 RESID 273 (G): CA 45.299 45.299 44.926 0.373 RESID 273 (G): H 8.086 8.086 7.802 0.284 RESID 274 (Q): N 120.624 120.624 121.205 -0.581 RESID 274 (Q): HA 4.551 4.551 4.528 0.023 RESID 274 (Q): C 175.039 175.039 175.407 -0.368 RESID 274 (Q): CA 54.556 54.556 55.133 -0.577 RESID 274 (Q): CB 33.698 33.698 29.753 3.945 RESID 274 (Q): H 8.045 8.045 7.573 0.472 RESID 275 (W): N 125.596 125.596 124.916 0.680 RESID 275 (W): HA 4.588 4.588 4.694 -0.106 RESID 275 (W): C 172.832 172.832 175.683 -2.851 RESID 275 (W): CA 55.296 55.296 53.880 1.416 RESID 275 (W): CB 31.393 31.393 30.768 0.625 RESID 275 (W): H 8.484 8.484 8.622 -0.138 RESID 276 (E): N 119.012 119.012 122.245 -3.233 RESID 276 (E): HA 5.190 5.190 5.344 -0.154 RESID 276 (E): C 176.553 176.553 175.798 0.755 RESID 276 (E): CA 54.288 54.288 55.018 -0.730 RESID 276 (E): CB 32.851 32.851 31.827 1.024 RESID 276 (E): H 8.643 8.643 9.055 -0.412 RESID 277 (G): N 111.364 111.364 113.025 -1.661 RESID 277 (G): C 170.707 170.707 172.106 -1.399 RESID 277 (G): CA 46.723 46.723 44.107 2.616 RESID 277 (G): H 9.072 9.072 8.435 0.637 RESID 278 (E): N 117.733 117.733 123.207 -5.474 RESID 278 (E): HA 5.748 5.748 4.984 0.764 RESID 278 (E): C 176.051 176.051 175.281 0.770 RESID 278 (E): CA 53.620 53.620 55.144 -1.524 RESID 278 (E): CB 33.742 33.742 31.488 2.254 RESID 278 (E): H 8.810 8.810 8.185 0.625 RESID 279 (V): N 123.834 123.834 126.672 -2.838 RESID 279 (V): HA 4.404 4.404 4.413 -0.009 RESID 279 (V): C 175.289 175.289 175.599 -0.310 RESID 279 (V): CA 61.166 61.166 60.117 1.050 RESID 279 (V): CB 34.123 34.123 34.601 -0.478 RESID 279 (V): H 8.887 8.887 9.173 -0.286 RESID 280 (N): N 126.025 126.025 126.463 -0.438 RESID 280 (N): HA 4.435 4.435 4.442 -0.007 RESID 280 (N): C 175.205 175.205 175.658 -0.453 RESID 280 (N): CA 45.615 45.615 53.878 -8.263 RESID 280 (N): CB 37.386 37.386 37.458 -0.072 RESID 280 (N): H 9.322 9.322 9.260 0.062 RESID 281 (G): N 104.588 104.588 102.780 1.808 RESID 281 (G): C 173.944 173.944 173.652 0.292 RESID 281 (G): CA 45.224 45.224 44.973 0.251 RESID 281 (G): H 8.768 8.768 8.316 0.452 RESID 282 (R): N 122.567 122.567 122.319 0.248 RESID 282 (R): HA 4.559 4.559 4.612 -0.052 RESID 282 (R): C 174.350 174.350 174.513 -0.163 RESID 282 (R): CA 54.933 54.933 54.922 0.011 RESID 282 (R): CB 31.765 31.765 32.472 -0.707 RESID 282 (R): H 8.149 8.149 8.045 0.104 RESID 283 (K): N 121.565 121.565 124.062 -2.497 RESID 283 (K): HA 5.584 5.584 5.570 0.014 RESID 283 (K): CA 54.143 54.143 54.919 -0.776 RESID 283 (K): CB 36.040 36.040 34.807 1.233 RESID 283 (K): H 8.424 8.424 8.632 -0.208 RESID 284 (G): C 173.006 173.006 172.226 0.780 RESID 284 (G): CA 45.886 45.886 45.025 0.861 RESID 285 (L): N 119.673 119.673 121.085 -1.412 RESID 285 (L): HA 5.718 5.718 5.625 0.093 RESID 285 (L): C 178.657 178.657 176.185 2.472 RESID 285 (L): CA 53.656 53.656 53.713 -0.057 RESID 285 (L): CB 44.813 44.813 43.441 1.372 RESID 285 (L): H 8.734 8.734 8.803 -0.069 RESID 286 (F): N 118.785 118.785 120.463 -1.678 RESID 286 (F): HA 4.521 4.521 5.108 -0.587 RESID 286 (F): CA 57.592 57.592 54.284 3.308 RESID 286 (F): CB 40.669 40.669 40.422 0.247 RESID 286 (F): H 9.120 9.120 8.815 0.305 RESID 287 (P): HA 4.385 4.385 4.736 -0.351 RESID 287 (P): CA 62.814 62.814 61.946 0.868 RESID 287 (P): CB 32.133 32.133 32.031 0.102 RESID 288 (F): C 174.837 174.837 176.334 -1.497 RESID 288 (F): CA 59.020 59.020 59.704 -0.684 RESID 288 (F): CB 34.987 34.987 37.019 -2.031 RESID 289 (T): N 107.865 107.865 114.209 -6.344 RESID 289 (T): HA 3.589 3.589 3.887 -0.298 RESID 289 (T): C 176.125 176.125 175.103 1.022 RESID 289 (T): CA 62.243 62.243 65.074 -2.831 RESID 289 (T): CB 69.365 69.365 68.190 1.175 RESID 289 (T): H 6.453 6.453 7.652 -1.199 RESID 290 (H): N 119.462 119.462 116.857 2.605 RESID 290 (H): HA 4.196 4.196 4.723 -0.527 RESID 290 (H): C 175.165 175.165 174.055 1.110 RESID 290 (H): CA 57.635 57.635 56.353 1.282 RESID 290 (H): CB 29.840 29.840 31.624 -1.784 RESID 290 (H): H 7.835 7.835 7.932 -0.097 RESID 291 (V): N 110.050 110.050 113.247 -3.197 RESID 291 (V): HA 5.445 5.445 5.141 0.304 RESID 291 (V): C 173.386 173.386 175.067 -1.681 RESID 291 (V): CA 57.794 57.794 59.008 -1.214 RESID 291 (V): CB 35.784 35.784 35.306 0.478 RESID 291 (V): H 7.562 7.562 7.291 0.271 RESID 292 (K): N 119.445 119.445 120.914 -1.469 RESID 292 (K): HA 4.857 4.857 4.853 0.004 RESID 292 (K): C 176.512 176.512 175.529 0.983 RESID 292 (K): CA 54.647 54.647 53.700 0.947 RESID 292 (K): CB 35.665 35.665 36.709 -1.044 RESID 292 (K): H 8.753 8.753 8.603 0.150 RESID 293 (I): N 128.707 128.707 124.887 3.820 RESID 293 (I): HA 4.509 4.509 4.414 0.095 RESID 293 (I): C 175.666 175.666 176.912 -1.246 RESID 293 (I): CA 62.563 62.563 60.686 1.877 RESID 293 (I): CB 38.076 38.076 35.787 2.289 RESID 293 (I): H 9.107 9.107 9.031 0.076 RESID 294 (F): N 126.638 126.638 123.588 3.050 RESID 294 (F): HA 4.898 4.898 4.799 0.099 RESID 294 (F): C 175.838 175.838 175.793 0.045 RESID 294 (F): CA 56.335 56.335 56.264 0.071 RESID 294 (F): CB 41.196 41.196 39.920 1.276 RESID 294 (F): H 8.716 8.716 8.589 0.127 RESID 295 (D): N 122.961 122.961 121.100 1.861 RESID 295 (D): HA 5.003 5.003 4.277 0.726 RESID 295 (D): CA 50.602 50.602 54.200 -3.598 RESID 295 (D): CB 40.754 40.754 40.538 0.216 RESID 295 (D): H 8.418 8.418 8.232 0.186 RESID 296 (P): HA 4.524 4.524 4.185 0.339 RESID 296 (P): C 176.807 176.807 177.015 -0.208 RESID 296 (P): CA 62.987 62.987 63.008 -0.021 RESID 296 (P): CB 32.033 32.033 29.751 2.282 RESID 297 (Q): N 120.729 120.729 120.553 0.176 RESID 297 (Q): HA 4.274 4.274 3.793 0.481 RESID 297 (Q): CA 56.427 56.427 58.119 -1.692 RESID 297 (Q): CB 28.819 28.819 27.878 0.941 RESID 297 (Q): H 8.551 8.551 8.646 -0.095 RESID 299 (P): C 176.936 176.936 176.435 0.501 RESID 299 (P): CA 63.406 63.406 64.400 -0.994 RESID 299 (P): CB 31.421 31.421 32.025 -0.604 RESID 300 (D): N 119.609 119.609 120.045 -0.436 RESID 300 (D): C 176.344 176.344 175.999 0.345 RESID 300 (D): CA 54.178 54.178 55.741 -1.563 RESID 300 (D): CB 40.661 40.661 39.940 0.721 RESID 300 (D): H 8.239 8.239 8.467 -0.228 RESID 301 (E): N 120.462 120.462 122.807 -2.345 RESID 301 (E): CA 56.188 56.188 57.387 -1.199 RESID 301 (E): CB 29.507 29.507 29.965 -0.458 RESID 301 (E): H 8.084 8.084 8.390 -0.306 N HA C CA CB H RESID 3 (S): ----- 0.202 -0.952 -1.228 0.471 ----- RESID 4 (A): 0.109 -0.044 ----- 0.771 0.769 0.350 RESID 5 (R): -5.292 -0.165 0.827 0.485 0.244 0.238 RESID 6 (F): -3.424 -0.028 -1.545 0.815 -0.689 -0.042 RESID 7 (D): 0.084 0.185 ----- -1.083 -0.759 0.357 RESID 8 (S): ----- -0.349 -0.802 1.870 -0.799 ----- RESID 9 (S): -0.106 -0.171 0.795 0.965 0.376 0.633 RESID 10 (D): -1.774 0.063 -2.118 -1.205 -0.867 -0.285 RESID 11 (R): 1.150 -0.302 0.251 -0.100 13.914 -0.228 RESID 12 (S): -0.937 0.374 1.586 2.930 0.810 -0.310 RESID 13 (A): -2.009 -0.152 1.118 0.197 -0.922 -0.291 RESID 14 (W): -5.501 0.182 -0.222 -0.142 1.557 -0.631 RESID 15 (Y): -1.667 0.402 0.377 -0.614 -2.031 0.718 RESID 16 (M): 0.500 0.107 ----- -0.130 9.421 0.138 RESID 17 (G): ----- ----- ----- 0.364 ----- ----- RESID 18 (P): ----- 0.250 0.116 0.594 -1.061 ----- RESID 19 (V): 5.903 -0.388 1.166 1.791 -0.845 -0.185 RESID 20 (S): 11.259 -0.295 ----- 1.020 1.101 0.880 RESID 21 (R): 1.532 -0.556 0.297 0.292 0.393 0.462 RESID 22 (Q): -1.543 -0.040 ----- -0.278 0.910 -0.239 RESID 23 (E): 3.383 0.005 0.523 0.089 2.472 -0.464 RESID 24 (A): 0.437 -0.206 -1.178 0.242 -0.126 0.519 RESID 25 (Q): -0.999 -0.139 -0.878 1.092 0.158 0.534 RESID 26 (T): 0.828 -0.208 0.531 1.802 0.136 0.502 RESID 27 (R): 2.073 -0.220 0.521 0.627 -0.620 0.291 RESID 28 (L): -2.060 -0.107 0.270 0.558 1.838 0.043 RESID 29 (Q): 1.415 -0.447 1.454 1.227 -1.666 0.336 RESID 30 (G): 2.745 ----- 0.029 -0.543 ----- 0.437 RESID 31 (Q): -0.992 0.022 1.794 -2.877 -0.794 0.217 RESID 32 (R): 8.384 -0.157 1.419 0.559 2.059 1.350 RESID 33 (H): 3.446 0.184 1.802 -0.529 0.161 -0.220 RESID 34 (G): 0.185 ----- 2.743 0.663 ----- 0.849 RESID 35 (M): 2.299 0.466 -0.879 -0.497 -0.533 0.580 RESID 36 (F): 5.977 0.211 -0.932 0.511 2.247 0.662 RESID 37 (L): -2.170 -0.623 -0.724 0.946 -0.864 0.327 RESID 38 (V): -1.614 0.565 -1.758 -0.434 -0.505 0.379 RESID 39 (R): -2.211 0.355 0.984 -0.995 1.649 1.139 RESID 40 (D): 2.239 -0.349 0.490 0.808 -2.214 0.007 RESID 41 (S): -6.693 -0.068 ----- -0.327 0.721 -0.725 RESID 42 (S): 1.133 -0.013 ----- -0.468 0.666 1.923 RESID 43 (T): ----- -0.321 ----- 2.845 -0.243 ----- RESID 44 (C): ----- 0.283 ----- -5.492 10.720 ----- RESID 45 (P): ----- -0.184 1.062 0.181 0.164 ----- RESID 46 (G): 1.374 ----- 1.789 0.312 ----- 0.087 RESID 47 (D): 2.418 -0.121 1.935 0.239 -3.582 0.580 RESID 48 (Y): 1.027 0.063 -1.712 0.984 0.918 -0.216 RESID 49 (V): -0.903 0.169 -0.500 -0.435 1.921 0.978 RESID 50 (L): -1.996 -0.135 -0.478 -0.158 1.638 0.037 RESID 51 (S): 2.481 0.744 -0.671 1.540 1.512 -0.073 RESID 52 (V): -4.288 0.533 -0.132 -1.324 1.838 -0.170 RESID 53 (S): -0.959 0.136 1.609 0.242 -0.410 -0.280 RESID 54 (E): 5.128 -0.339 0.199 1.780 -0.789 0.863 RESID 55 (N): 7.298 -0.055 -0.274 0.790 0.551 0.064 RESID 56 (S): 2.088 0.323 0.460 0.130 -0.209 2.116 RESID 57 (R): 5.581 0.740 0.363 -0.675 0.969 0.813 RESID 58 (V): -1.936 0.137 -0.509 -0.981 3.269 -0.103 RESID 59 (S): 2.019 -0.026 -1.072 -1.072 2.509 0.841 RESID 60 (H): -4.981 0.155 0.243 -0.415 2.671 -0.449 RESID 61 (Y): -0.302 0.035 ----- 0.751 1.210 -0.032 RESID 62 (I): ----- -0.140 -0.977 2.186 0.716 ----- RESID 63 (I): -1.282 0.201 1.254 -0.614 1.658 0.224 RESID 64 (N): -4.213 -0.615 0.052 0.577 1.323 0.660 RESID 65 (S): 2.653 -0.080 -0.137 0.062 -0.261 1.168 RESID 66 (L): -1.316 -0.030 ----- 0.107 -0.170 -0.411 RESID 68 (N): ----- -0.231 -0.914 0.155 -0.984 ----- RESID 69 (R): -2.669 0.024 ----- 0.329 -0.094 0.233 RESID 70 (R): 2.256 -0.502 0.884 1.943 -1.258 -0.531 RESID 71 (F): -2.299 -0.088 -1.039 1.496 2.261 0.466 RESID 72 (K): -3.955 0.401 -1.873 0.028 3.358 0.294 RESID 73 (I): -4.269 0.044 -0.917 -1.462 1.919 0.244 RESID 74 (G): -0.598 ----- 0.476 1.553 ----- -0.155 RESID 75 (D): 10.535 0.506 0.600 -2.031 0.318 0.485 RESID 76 (Q): 0.956 ----- -1.618 -0.179 1.949 0.502 RESID 77 (E): -3.486 ----- 0.245 -2.294 2.950 -0.696 RESID 78 (F): -6.843 -0.028 -0.533 0.505 4.058 1.002 RESID 79 (D): 0.378 0.135 -1.159 -0.645 0.977 0.413 RESID 80 (H): -2.637 0.023 -0.728 -0.980 1.184 0.121 RESID 81 (L): -0.847 -0.397 ----- -1.322 -0.326 -0.238 RESID 82 (P): ----- -0.382 -1.830 2.370 0.342 ----- RESID 83 (A): 2.745 -0.292 1.117 0.606 -0.362 0.581 RESID 84 (L): 5.164 -1.226 -0.467 1.021 1.505 -0.401 RESID 85 (L): -0.110 -0.374 0.821 0.558 -0.095 0.376 RESID 86 (E): -1.940 -0.502 1.665 0.849 -0.008 0.976 RESID 87 (F): -0.887 -0.055 2.309 1.550 0.800 0.232 RESID 88 (Y): -0.265 0.635 -1.913 2.636 -0.507 -0.467 RESID 89 (K): -1.309 0.444 1.435 1.114 1.940 0.044 RESID 90 (I): 2.114 -0.026 -0.166 0.693 1.605 -0.404 RESID 91 (H): 0.476 -0.128 -2.377 -2.227 -2.789 0.342 RESID 92 (Y): 2.955 -0.275 1.947 0.009 3.062 0.685 RESID 93 (L): 2.096 -0.165 -1.282 0.698 -2.964 -0.260 RESID 94 (D): 2.295 0.048 -0.061 0.672 -0.986 1.033 RESID 95 (T): -3.951 0.072 1.934 -2.475 1.860 0.374 RESID 96 (T): -1.694 0.282 -0.968 -0.673 -0.006 0.630 RESID 97 (T): 0.272 0.725 0.932 0.742 0.147 -1.156 RESID 98 (L): -5.636 0.136 1.270 4.192 0.907 0.572 RESID 99 (I): 0.897 0.292 -0.970 0.583 1.521 0.776 RESID 100 (E): 1.105 ----- ----- -0.982 1.160 -0.341 RESID 101 (P): ----- 1.178 -0.447 -8.653 -0.630 ----- RESID 102 (A): 3.576 0.226 ----- -0.820 -0.165 0.150 RESID 103 (P): ----- 0.026 ----- -1.255 1.406 ----- RESID 104 (R): ----- -0.053 ----- -1.489 ----- ----- RESID 106 (P): ----- ----- -1.032 -5.065 0.474 ----- RESID 107 (S): -0.654 ----- ----- 5.819 -0.216 -0.085 RESID 109 (P): ----- ----- 1.004 -0.254 0.293 ----- RESID 110 (M): -0.547 ----- 0.705 -1.423 -1.117 0.090 RESID 111 (G): 3.751 ----- 4.617 0.491 ----- 0.672 RESID 112 (S): 0.100 ----- ----- -2.774 -0.731 -0.113 RESID 113 (V): ----- ----- -0.800 ----- ----- ----- RESID 114 (S): 2.629 ----- -0.577 0.026 -0.953 0.285 RESID 115 (A): 0.700 ----- ----- -0.485 0.234 -0.243 RESID 119 (P): ----- ----- 1.349 ----- ----- ----- RESID 120 (T): -2.675 ----- 1.966 0.882 -2.203 0.330 RESID 121 (A): 2.329 ----- ----- 0.247 -1.727 0.248 RESID 122 (E): ----- ----- 0.870 ----- ----- ----- RESID 123 (D): 1.735 ----- 0.163 -2.511 0.296 -0.359 RESID 124 (N): 0.210 ----- 0.865 -0.764 -1.459 0.251 RESID 125 (L): -0.636 ----- 0.439 -1.106 0.985 -0.669 RESID 126 (E): 3.676 ----- -0.134 -1.454 -0.607 0.281 RESID 127 (Y): 1.766 ----- 2.358 -0.157 1.482 0.473 RESID 128 (V): -12.408 ----- -1.008 -2.643 -0.488 0.021 RESID 129 (R): -4.331 ----- 1.109 -1.386 -0.307 0.871 RESID 130 (T): 2.873 ----- ----- -0.354 -1.237 0.558 RESID 131 (L): -1.204 ----- -3.630 -0.606 0.598 0.806 RESID 132 (Y): -7.042 ----- -2.061 -6.321 2.739 -0.317 RESID 133 (D): -2.097 ----- 1.307 -1.047 1.282 -0.054 RESID 134 (F): -3.004 ----- ----- -2.278 -0.366 1.616 RESID 136 (G): ----- ----- -3.125 ----- ----- ----- RESID 137 (N): 1.360 ----- 0.761 -10.024 ----- 1.070 RESID 138 (D): 0.949 ----- 2.688 -0.193 ----- 0.244 RESID 139 (A): 3.694 ----- 0.703 1.896 -2.070 0.056 RESID 140 (E): -5.160 ----- 1.764 -1.893 -2.468 0.461 RESID 141 (D): 0.971 ----- 0.910 0.602 -0.607 -0.329 RESID 142 (L): 2.370 ----- ----- -1.522 -1.746 0.967 RESID 143 (P): ----- ----- 2.198 ----- ----- ----- RESID 144 (F): -6.380 ----- 0.074 0.895 -0.680 1.122 RESID 145 (K): 0.872 ----- -0.768 -1.490 -0.556 0.860 RESID 146 (K): 5.424 ----- ----- 0.033 -0.938 0.399 RESID 147 (G): ----- ----- 0.682 ----- ----- ----- RESID 148 (E): 1.602 ----- -0.380 1.565 -0.098 0.249 RESID 149 (I): -2.128 ----- 1.879 -1.615 -1.127 -0.254 RESID 150 (L): 1.270 ----- ----- -1.095 -1.513 -0.253 RESID 151 (V): ----- ----- 0.028 ----- ----- ----- RESID 152 (I): -3.882 ----- ----- -1.796 -1.082 -0.082 RESID 153 (I): -4.255 ----- 1.906 ----- ----- ----- RESID 154 (E): 1.471 ----- -0.376 0.815 -0.320 -0.466 RESID 155 (K): -2.813 ----- ----- 0.395 -0.152 0.308 RESID 157 (E): ----- ----- -0.361 -0.395 0.467 ----- RESID 158 (E): -1.261 ----- 1.791 1.801 -0.311 -0.122 RESID 159 (Q): -6.243 ----- -0.103 -1.846 -1.331 0.344 RESID 160 (W): 0.853 ----- -1.189 -0.388 -0.815 -0.990 RESID 161 (W): -0.080 ----- -0.871 -3.127 0.720 -1.037 RESID 162 (S): -3.911 ----- 0.997 -1.372 0.390 -0.462 RESID 163 (A): 2.100 ----- ----- 0.082 2.943 0.406 RESID 164 (R): -3.372 ----- 0.032 -1.337 3.619 0.059 RESID 165 (N): 1.223 ----- 1.626 -4.196 -0.050 -0.377 RESID 166 (K): -3.015 ----- -0.164 -0.015 -1.430 -0.660 RESID 167 (D): 1.943 ----- -0.503 -0.921 -0.388 -0.854 RESID 168 (G): 0.859 ----- 0.130 -0.188 ----- 0.062 RESID 169 (R): 3.335 ----- ----- 0.083 -1.433 -0.184 RESID 170 (V): ----- ----- 2.685 ----- ----- ----- RESID 171 (G): -1.129 ----- -1.495 0.536 ----- 0.362 RESID 172 (M): -3.136 ----- 1.830 -1.079 -2.943 -0.209 RESID 173 (I): -4.425 ----- ----- -1.745 0.027 0.355 RESID 174 (P): ----- ----- -0.913 5.126 -1.556 ----- RESID 175 (V): 3.824 ----- ----- -7.902 ----- -0.852 RESID 176 (P): ----- ----- -0.629 ----- ----- ----- RESID 177 (Y): 1.361 ----- -0.576 -0.348 -1.401 0.241 RESID 178 (V): -4.573 ----- -2.541 -1.059 0.588 0.266 RESID 179 (E): -1.757 ----- 0.272 -3.096 2.554 0.295 RESID 180 (K): 4.576 ----- -0.072 1.734 -0.557 1.007 RESID 181 (L): 0.412 ----- -0.797 -1.984 -1.249 -0.597 RESID 182 (V): 8.211 ----- 1.293 -0.815 -0.148 0.245 RESID 183 (R): 0.463 ----- ----- 1.741 -3.299 0.109 RESID 184 (S): ----- ----- -0.767 ----- ----- ----- RESID 185 (S): -3.830 ----- ----- 2.184 6.913 -0.603 RESID 190 (H): ----- ----- 2.246 -1.380 3.174 ----- RESID 191 (G): -2.367 ----- -1.042 0.794 ----- 0.315 RESID 192 (N): 2.221 -0.170 0.867 3.512 ----- -0.942 RESID 193 (R): 2.002 ----- ----- ----- ----- 1.026 RESID 197 (S): ----- -0.054 0.065 0.250 -0.769 ----- RESID 198 (Y): -2.361 0.432 -1.041 -1.438 1.244 -0.180 RESID 199 (G): 2.864 ----- -0.313 -0.203 ----- -0.373 RESID 200 (I): -2.803 ----- ----- 0.526 -0.567 0.273 RESID 201 (P): ----- ----- 0.848 -8.592 -2.426 ----- RESID 202 (E): -1.651 ----- ----- 8.047 0.569 -0.105 RESID 203 (P): ----- ----- ----- -0.560 -1.225 ----- RESID 204 (A): 2.402 -0.292 ----- 0.476 -1.141 0.518 RESID 205 (H): -3.240 ----- -0.858 ----- ----- -0.542 RESID 206 (A): -2.661 0.164 ----- -12.382 0.225 -0.682 RESID 207 (Y): 2.559 -0.025 ----- -5.709 1.951 -0.135 RESID 208 (A): ----- 0.225 0.449 -2.168 1.086 ----- RESID 209 (Q): 0.088 ----- ----- 8.024 1.546 -0.364 RESID 210 (P): ----- 0.025 ----- -1.707 ----- ----- RESID 211 (Q): ----- -0.107 ----- 0.036 -0.688 ----- RESID 212 (T): ----- ----- 1.313 ----- 0.725 ----- RESID 213 (T): -7.192 ----- ----- -0.227 0.456 0.313 RESID 214 (T): 7.134 ----- ----- -3.518 1.572 0.395 RESID 215 (P): ----- -0.045 -2.164 -1.735 0.184 ----- RESID 216 (L): 4.387 ----- ----- -3.809 2.508 -0.149 RESID 217 (P): ----- -0.150 1.511 1.021 0.086 ----- RESID 218 (A): -4.720 -0.065 0.627 0.762 0.258 -0.124 RESID 219 (V): -1.418 -0.425 ----- 0.376 -0.267 0.007 RESID 220 (S): -1.971 -0.178 ----- -0.308 -0.786 -0.065 RESID 221 (G): -0.262 ----- 0.881 0.545 ----- -0.150 RESID 222 (S): -1.128 -0.088 ----- -0.150 -1.578 -0.058 RESID 223 (P): ----- -0.079 ----- 0.575 -0.091 ----- RESID 224 (G): -0.051 ----- -0.113 -0.339 ----- -0.031 RESID 225 (A): 0.649 ----- 1.122 -0.278 -0.988 -0.257 RESID 226 (A): 1.547 -0.383 0.091 1.071 -1.228 0.648 RESID 227 (I): 5.150 0.049 -0.495 -2.470 0.732 -0.208 RESID 228 (T): -0.278 -0.475 ----- -3.522 0.343 -0.244 RESID 229 (P): ----- 0.194 ----- -0.014 0.912 ----- RESID 230 (L): 0.592 ----- ----- 0.723 -0.994 0.014 RESID 231 (P): ----- -0.236 -0.133 1.135 -1.331 ----- RESID 232 (S): -0.565 -0.053 ----- -0.141 3.078 -0.231 RESID 233 (T): -1.895 0.179 0.594 -1.788 -0.188 -0.369 RESID 234 (Q): 2.296 0.746 1.580 -1.068 0.452 -0.514 RESID 235 (N): 0.763 0.271 0.501 -1.130 0.492 0.083 RESID 236 (G): 0.320 ----- ----- -0.338 ----- -0.332 RESID 237 (P): ----- 0.176 -0.377 0.407 -4.604 ----- RESID 238 (V): -3.004 0.306 -1.363 -1.483 6.701 -0.125 RESID 239 (F): -1.616 0.580 -1.233 -0.345 1.627 0.257 RESID 240 (A): -5.571 0.076 -1.106 -0.628 0.868 0.331 RESID 241 (K): -1.652 0.443 0.736 -0.816 0.728 0.042 RESID 242 (A): -4.049 0.123 0.832 1.009 0.603 1.025 RESID 243 (I): 0.868 0.294 -1.141 -1.352 1.008 0.463 RESID 244 (Q): 2.028 -0.191 -1.303 0.361 -1.425 -0.109 RESID 245 (K): 2.149 -0.461 -0.844 0.084 0.610 -0.268 RESID 246 (R): -0.300 -0.272 ----- 1.318 3.696 0.815 RESID 249 (C): ----- -0.099 ----- -0.733 4.961 ----- RESID 250 (A): ----- -0.117 ----- 0.021 0.072 ----- RESID 251 (Y): 0.592 -0.196 0.231 1.072 -1.111 -0.176 RESID 252 (D): -1.534 -0.053 ----- -2.344 0.051 -0.033 RESID 253 (K): 1.117 -0.143 0.402 0.073 ----- 0.438 RESID 254 (T): 0.047 0.062 0.629 0.511 0.624 0.119 RESID 255 (A): 0.508 -0.542 0.319 0.704 -0.097 -0.394 RESID 256 (L): 1.744 -0.124 0.211 -0.681 0.734 0.844 RESID 257 (A): 2.762 -0.647 0.260 0.394 -0.357 0.321 RESID 258 (L): -5.494 0.189 ----- -0.442 1.304 0.046 RESID 259 (E): 1.059 0.100 0.349 -2.038 ----- 0.320 RESID 260 (V): -3.186 -1.064 1.082 2.318 -0.764 0.399 RESID 261 (G): -1.148 ----- 3.079 -0.462 ----- -0.018 RESID 262 (D): 1.304 -0.504 0.248 3.044 -1.061 0.369 RESID 263 (I): -0.596 0.123 -1.195 -0.641 -0.838 -0.028 RESID 264 (V): -1.056 0.099 0.617 -1.706 3.653 0.168 RESID 265 (K): -2.041 -0.006 0.460 -0.445 0.825 0.036 RESID 266 (V): 1.603 -0.037 1.878 1.663 -2.954 0.721 RESID 267 (T): -4.533 -0.127 1.110 -1.880 -1.237 0.715 RESID 268 (R): -0.414 -0.400 ----- 2.211 1.121 -0.558 RESID 269 (M): 2.296 ----- -0.621 ----- ----- -0.013 RESID 270 (N): -4.782 -0.506 -3.710 1.099 -0.700 -2.316 RESID 271 (I): 4.195 0.253 ----- 0.331 1.323 0.155 RESID 272 (N): ----- -0.119 -0.005 -0.155 -1.069 ----- RESID 273 (G): -0.873 ----- 0.389 0.373 ----- 0.284 RESID 274 (Q): -0.581 0.023 -0.368 -0.577 3.945 0.472 RESID 275 (W): 0.680 -0.106 -2.851 1.416 0.625 -0.138 RESID 276 (E): -3.233 -0.154 0.755 -0.730 1.024 -0.412 RESID 277 (G): -1.661 ----- -1.399 2.616 ----- 0.637 RESID 278 (E): -5.474 0.764 0.770 -1.524 2.254 0.625 RESID 279 (V): -2.838 -0.009 -0.310 1.050 -0.478 -0.286 RESID 280 (N): -0.438 -0.007 -0.453 -8.263 -0.072 0.062 RESID 281 (G): 1.808 ----- 0.292 0.251 ----- 0.452 RESID 282 (R): 0.248 -0.052 -0.163 0.011 -0.707 0.104 RESID 283 (K): -2.497 0.014 ----- -0.776 1.233 -0.208 RESID 284 (G): ----- ----- 0.780 0.861 ----- ----- RESID 285 (L): -1.412 0.093 2.472 -0.057 1.372 -0.069 RESID 286 (F): -1.678 -0.587 ----- 3.308 0.247 0.305 RESID 287 (P): ----- -0.351 ----- 0.868 0.102 ----- RESID 288 (F): ----- ----- -1.497 -0.684 -2.031 ----- RESID 289 (T): -6.344 -0.298 1.022 -2.831 1.175 -1.199 RESID 290 (H): 2.605 -0.527 1.110 1.282 -1.784 -0.097 RESID 291 (V): -3.197 0.304 -1.681 -1.214 0.478 0.271 RESID 292 (K): -1.469 0.004 0.983 0.947 -1.044 0.150 RESID 293 (I): 3.820 0.095 -1.246 1.877 2.289 0.076 RESID 294 (F): 3.050 0.099 0.045 0.071 1.276 0.127 RESID 295 (D): 1.861 0.726 ----- -3.598 0.216 0.186 RESID 296 (P): ----- 0.339 -0.208 -0.021 2.282 ----- RESID 297 (Q): 0.176 0.481 ----- -1.692 0.941 -0.095 RESID 299 (P): ----- ----- 0.501 -0.994 -0.604 ----- RESID 300 (D): -0.436 ----- 0.345 -1.563 0.721 -0.228 RESID 301 (E): -2.345 ----- ----- -1.199 -0.458 -0.306 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 232 Average Difference: 0.195 +/- 3.226 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 198 Average Difference: -0.010 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 211 Average Difference: -0.130 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 2.233 ppm Count: 267 Average Difference: 0.314 +/- 2.215 ppm DATA CS_STAT_INFO CB RMS: 2.054 ppm Count: 242 Average Difference: -0.404 +/- 2.018 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 231 Average Difference: -0.132 +/- 0.539 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.717 -0.196 RESID 2 (S): CA 58.326 58.326 58.326 -0.000 RESID 2 (S): CB 64.062 64.062 65.509 -1.447 RESID 3 (S): HA 4.465 4.465 4.286 0.179 RESID 3 (S): C 173.887 173.887 174.256 -0.369 RESID 3 (S): CA 58.374 58.374 59.291 -0.917 RESID 3 (S): CB 63.920 63.920 63.417 0.503 RESID 4 (A): N 124.755 124.755 123.007 1.748 RESID 4 (A): HA 4.547 4.547 4.646 -0.099 RESID 4 (A): CA 52.737 52.737 52.505 0.232 RESID 4 (A): CB 19.636 19.636 18.562 1.074 RESID 4 (A): H 8.244 8.244 7.866 0.378 RESID 5 (R): N 120.383 120.383 123.727 -3.344 RESID 5 (R): HA 4.524 4.524 4.579 -0.055 RESID 5 (R): C 175.611 175.611 174.964 0.647 RESID 5 (R): CA 56.082 56.082 55.555 0.527 RESID 5 (R): CB 30.695 30.695 30.380 0.315 RESID 5 (R): H 8.727 8.727 8.087 0.640 RESID 6 (F): N 115.159 115.159 117.593 -2.434 RESID 6 (F): HA 4.786 4.786 4.840 -0.054 RESID 6 (F): C 172.076 172.076 174.613 -2.537 RESID 6 (F): CA 56.640 56.640 55.397 1.243 RESID 6 (F): CB 40.378 40.378 40.948 -0.570 RESID 6 (F): H 7.536 7.536 7.485 0.051 RESID 7 (D): N 121.846 121.846 122.832 -0.986 RESID 7 (D): HA 4.846 4.846 4.760 0.086 RESID 7 (D): CA 52.327 52.327 54.166 -1.839 RESID 7 (D): CB 41.298 41.298 41.989 -0.691 RESID 7 (D): H 9.062 9.062 8.793 0.269 RESID 8 (S): HA 3.950 3.950 4.352 -0.402 RESID 8 (S): C 174.705 174.705 175.558 -0.853 RESID 8 (S): CA 61.937 61.937 60.549 1.388 RESID 8 (S): CB 62.260 62.260 63.157 -0.898 RESID 9 (S): N 114.373 114.373 112.891 1.482 RESID 9 (S): HA 4.529 4.529 4.728 -0.199 RESID 9 (S): C 175.089 175.089 174.411 0.678 RESID 9 (S): CA 59.851 59.851 58.319 1.532 RESID 9 (S): CB 64.246 64.246 63.518 0.728 RESID 9 (S): H 8.722 8.722 8.077 0.645 RESID 10 (D): N 121.818 121.818 123.851 -2.033 RESID 10 (D): HA 4.730 4.730 4.650 0.080 RESID 10 (D): C 174.455 174.455 176.401 -1.946 RESID 10 (D): CA 52.432 52.432 53.757 -1.325 RESID 10 (D): CB 39.607 39.607 40.998 -1.391 RESID 10 (D): H 7.600 7.600 7.998 -0.398 RESID 11 (R): N 125.238 125.238 125.901 -0.663 RESID 11 (R): HA 1.936 1.936 2.410 -0.474 RESID 11 (R): C 176.916 176.916 176.586 0.330 RESID 11 (R): CA 57.451 57.451 58.956 -1.505 RESID 11 (R): CB 43.014 43.014 29.869 13.145 RESID 11 (R): H 7.739 7.739 7.815 -0.076 RESID 12 (S): N 112.065 112.065 112.322 -0.257 RESID 12 (S): HA 4.695 4.695 4.219 0.476 RESID 12 (S): C 175.092 175.092 174.031 1.061 RESID 12 (S): CA 60.785 60.785 60.006 0.779 RESID 12 (S): CB 62.889 62.889 62.298 0.591 RESID 12 (S): H 7.888 7.888 8.145 -0.257 RESID 13 (A): N 122.249 122.249 122.440 -0.191 RESID 13 (A): HA 4.216 4.216 4.675 -0.459 RESID 13 (A): C 178.069 178.069 177.417 0.652 RESID 13 (A): CA 53.562 53.562 53.532 0.030 RESID 13 (A): CB 19.339 19.339 19.814 -0.475 RESID 13 (A): H 7.418 7.418 7.578 -0.160 RESID 14 (W): N 107.433 107.433 112.592 -5.159 RESID 14 (W): HA 4.785 4.785 4.705 0.080 RESID 14 (W): C 175.286 175.286 175.582 -0.296 RESID 14 (W): CA 55.212 55.212 55.370 -0.158 RESID 14 (W): CB 32.776 32.776 31.137 1.639 RESID 14 (W): H 6.273 6.273 6.849 -0.576 RESID 15 (Y): N 122.315 122.315 124.108 -1.793 RESID 15 (Y): HA 5.436 5.436 5.009 0.427 RESID 15 (Y): C 175.325 175.325 175.052 0.273 RESID 15 (Y): CA 56.609 56.609 58.110 -1.501 RESID 15 (Y): CB 36.940 36.940 39.400 -2.460 RESID 15 (Y): H 8.221 8.221 7.908 0.313 RESID 16 (M): N 126.031 126.031 126.168 -0.137 RESID 16 (M): HA 4.462 4.462 4.451 0.011 RESID 16 (M): CA 53.046 53.046 53.072 -0.026 RESID 16 (M): CB 41.114 41.114 31.956 9.158 RESID 16 (M): H 8.989 8.989 8.691 0.298 RESID 17 (G): CA 45.803 45.803 45.520 0.283 RESID 18 (P): HA 4.675 4.675 4.413 0.262 RESID 18 (P): C 175.943 175.943 175.754 0.189 RESID 18 (P): CA 63.647 63.647 63.420 0.227 RESID 18 (P): CB 29.276 29.276 30.520 -1.244 RESID 19 (V): N 126.159 126.159 124.432 1.727 RESID 19 (V): HA 4.011 4.011 4.400 -0.389 RESID 19 (V): C 175.812 175.812 174.545 1.267 RESID 19 (V): CA 62.355 62.355 60.643 1.712 RESID 19 (V): CB 33.468 33.468 36.080 -2.612 RESID 19 (V): H 7.851 7.851 7.791 0.060 RESID 20 (S): N 123.950 123.950 116.939 7.011 RESID 20 (S): HA 4.453 4.453 4.936 -0.483 RESID 20 (S): CA 57.631 57.631 55.514 2.117 RESID 20 (S): CB 65.951 65.951 64.808 1.143 RESID 20 (S): H 8.800 8.800 8.263 0.537 RESID 21 (R): N 123.461 123.461 121.584 1.877 RESID 21 (R): HA 3.489 3.489 4.069 -0.580 RESID 21 (R): C 178.164 178.164 178.276 -0.112 RESID 21 (R): CA 60.025 60.025 60.470 -0.445 RESID 21 (R): CB 30.334 30.334 30.163 0.171 RESID 21 (R): H 9.307 9.307 8.852 0.455 RESID 22 (Q): N 116.591 116.591 118.412 -1.821 RESID 22 (Q): HA 4.008 4.008 4.033 -0.025 RESID 22 (Q): CA 59.095 59.095 59.612 -0.517 RESID 22 (Q): CB 29.249 29.249 28.092 1.157 RESID 22 (Q): H 8.394 8.394 8.697 -0.303 RESID 23 (E): N 122.191 122.191 119.342 2.849 RESID 23 (E): HA 4.037 4.037 4.066 -0.029 RESID 23 (E): C 178.986 178.986 178.689 0.297 RESID 23 (E): CA 59.081 59.081 59.302 -0.221 RESID 23 (E): CB 31.896 31.896 28.784 3.112 RESID 23 (E): H 8.106 8.106 8.642 -0.536 RESID 24 (A): N 121.964 121.964 121.381 0.583 RESID 24 (A): HA 3.762 3.762 3.934 -0.172 RESID 24 (A): C 178.653 178.653 179.468 -0.815 RESID 24 (A): CA 55.480 55.480 55.349 0.131 RESID 24 (A): CB 18.049 18.049 18.477 -0.428 RESID 24 (A): H 8.732 8.732 8.324 0.408 RESID 25 (Q): N 116.229 116.229 117.805 -1.576 RESID 25 (Q): HA 3.950 3.950 4.117 -0.167 RESID 25 (Q): C 177.442 177.442 178.436 -0.994 RESID 25 (Q): CA 59.651 59.651 58.402 1.249 RESID 25 (Q): CB 29.308 29.308 28.558 0.750 RESID 25 (Q): H 8.391 8.391 8.229 0.162 RESID 26 (T): N 115.105 115.105 114.058 1.047 RESID 26 (T): HA 3.920 3.920 4.177 -0.257 RESID 26 (T): C 176.835 176.835 176.784 0.051 RESID 26 (T): CA 66.335 66.335 64.300 2.035 RESID 26 (T): CB 68.876 68.876 68.908 -0.032 RESID 26 (T): H 8.223 8.223 8.203 0.020 RESID 27 (R): N 119.096 119.096 117.888 1.208 RESID 27 (R): HA 4.047 4.047 4.250 -0.203 RESID 27 (R): C 177.245 177.245 176.387 0.858 RESID 27 (R): CA 58.528 58.528 58.177 0.351 RESID 27 (R): CB 30.184 30.184 30.693 -0.509 RESID 27 (R): H 8.093 8.093 7.880 0.213 RESID 28 (L): N 114.602 114.602 116.020 -1.418 RESID 28 (L): HA 4.325 4.325 4.529 -0.204 RESID 28 (L): C 177.197 177.197 176.143 1.054 RESID 28 (L): CA 55.143 55.143 53.764 1.379 RESID 28 (L): CB 44.902 44.902 43.272 1.630 RESID 28 (L): H 7.438 7.438 7.161 0.277 RESID 29 (Q): N 121.312 121.312 119.721 1.591 RESID 29 (Q): HA 3.856 3.856 4.110 -0.254 RESID 29 (Q): C 178.048 178.048 176.691 1.357 RESID 29 (Q): CA 57.691 57.691 57.099 0.592 RESID 29 (Q): CB 27.293 27.293 27.979 -0.686 RESID 29 (Q): H 8.250 8.250 7.591 0.659 RESID 30 (G): N 116.768 116.768 114.896 1.872 RESID 30 (G): C 174.914 174.914 174.407 0.507 RESID 30 (G): CA 45.491 45.491 45.629 -0.138 RESID 30 (G): H 9.135 9.135 8.378 0.757 RESID 31 (Q): N 117.979 117.979 119.278 -1.299 RESID 31 (Q): HA 4.329 4.329 4.225 0.104 RESID 31 (Q): C 177.174 177.174 176.964 0.210 RESID 31 (Q): CA 53.910 53.910 55.254 -1.344 RESID 31 (Q): CB 29.574 29.574 29.203 0.371 RESID 31 (Q): H 7.695 7.695 7.537 0.158 RESID 32 (R): N 123.918 123.918 121.468 2.450 RESID 32 (R): HA 3.940 3.940 4.221 -0.281 RESID 32 (R): C 175.810 175.810 176.604 -0.794 RESID 32 (R): CA 56.770 56.770 56.569 0.201 RESID 32 (R): CB 30.074 30.074 30.136 -0.062 RESID 32 (R): H 8.955 8.955 8.684 0.271 RESID 33 (H): N 122.248 122.248 125.601 -3.353 RESID 33 (H): HA 4.627 4.627 4.388 0.239 RESID 33 (H): C 177.089 177.089 175.712 1.377 RESID 33 (H): CA 55.858 55.858 57.160 -1.302 RESID 33 (H): CB 28.648 28.648 29.797 -1.149 RESID 33 (H): H 8.302 8.302 9.452 -1.150 RESID 34 (G): N 109.518 109.518 111.919 -2.401 RESID 34 (G): C 176.730 176.730 173.690 3.040 RESID 34 (G): CA 45.967 45.967 44.914 1.053 RESID 34 (G): H 9.496 9.496 9.278 0.218 RESID 35 (M): N 125.193 125.193 123.494 1.699 RESID 35 (M): HA 5.750 5.750 5.829 -0.079 RESID 35 (M): C 174.388 174.388 174.340 0.048 RESID 35 (M): CA 55.762 55.762 55.743 0.019 RESID 35 (M): CB 32.706 32.706 33.975 -1.269 RESID 35 (M): H 8.359 8.359 7.675 0.684 RESID 36 (F): N 123.311 123.311 121.968 1.343 RESID 36 (F): HA 5.985 5.985 5.780 0.205 RESID 36 (F): C 172.140 172.140 172.937 -0.797 RESID 36 (F): CA 55.755 55.755 54.792 0.963 RESID 36 (F): CB 45.197 45.197 42.558 2.639 RESID 36 (F): H 8.261 8.261 7.737 0.524 RESID 37 (L): N 114.652 114.652 116.122 -1.470 RESID 37 (L): HA 4.489 4.489 5.136 -0.647 RESID 37 (L): C 174.033 174.033 174.920 -0.887 RESID 37 (L): CA 55.382 55.382 54.467 0.915 RESID 37 (L): CB 44.791 44.791 45.650 -0.859 RESID 37 (L): H 9.292 9.292 8.959 0.333 RESID 38 (V): N 121.009 121.009 122.009 -1.000 RESID 38 (V): HA 5.504 5.504 4.823 0.681 RESID 38 (V): C 173.581 173.581 175.314 -1.733 RESID 38 (V): CA 61.316 61.316 61.582 -0.266 RESID 38 (V): CB 33.302 33.302 33.059 0.243 RESID 38 (V): H 8.991 8.991 8.520 0.471 RESID 39 (R): N 124.863 124.863 127.033 -2.170 RESID 39 (R): HA 5.444 5.444 4.919 0.525 RESID 39 (R): C 175.772 175.772 174.700 1.072 RESID 39 (R): CA 52.558 52.558 53.138 -0.580 RESID 39 (R): CB 34.980 34.980 32.932 2.048 RESID 39 (R): H 9.569 9.569 8.438 1.131 RESID 40 (D): N 122.330 122.330 120.208 2.122 RESID 40 (D): HA 4.785 4.785 5.052 -0.267 RESID 40 (D): C 176.332 176.332 175.911 0.421 RESID 40 (D): CA 55.334 55.334 54.573 0.761 RESID 40 (D): CB 40.650 40.650 42.041 -1.391 RESID 40 (D): H 8.413 8.413 8.461 -0.048 RESID 41 (S): N 114.363 114.363 121.294 -6.931 RESID 41 (S): HA 4.506 4.506 4.443 0.063 RESID 41 (S): CA 57.525 57.525 58.896 -1.371 RESID 41 (S): CB 63.706 63.706 63.733 -0.027 RESID 41 (S): H 7.791 7.791 8.515 -0.724 RESID 42 (S): N 126.932 126.932 123.161 3.771 RESID 42 (S): HA 4.410 4.410 4.457 -0.047 RESID 42 (S): CA 60.362 60.362 59.549 0.813 RESID 42 (S): CB 63.707 63.707 63.065 0.642 RESID 42 (S): H 10.519 10.519 9.101 1.418 RESID 43 (T): HA 4.097 4.097 4.166 -0.069 RESID 43 (T): CA 64.722 64.722 64.704 0.018 RESID 43 (T): CB 69.439 69.439 69.336 0.103 RESID 44 (C): HA 5.100 5.100 4.934 0.166 RESID 44 (C): CA 51.779 51.779 56.223 -4.444 RESID 44 (C): CB 41.314 41.314 29.347 11.967 RESID 45 (P): HA 4.278 4.278 4.513 -0.235 RESID 45 (P): C 178.127 178.127 177.444 0.683 RESID 45 (P): CA 64.151 64.151 64.725 -0.574 RESID 45 (P): CB 31.596 31.596 31.401 0.195 RESID 46 (G): N 114.947 114.947 114.329 0.618 RESID 46 (G): C 174.701 174.701 174.221 0.480 RESID 46 (G): CA 45.225 45.225 44.946 0.279 RESID 46 (G): H 8.812 8.812 8.590 0.222 RESID 47 (D): N 120.862 120.862 122.562 -1.700 RESID 47 (D): HA 5.235 5.235 4.614 0.621 RESID 47 (D): C 176.480 176.480 175.119 1.361 RESID 47 (D): CA 53.591 53.591 55.102 -1.511 RESID 47 (D): CB 41.707 41.707 41.891 -0.184 RESID 47 (D): H 7.997 7.997 7.772 0.225 RESID 48 (Y): N 118.473 118.473 115.599 2.874 RESID 48 (Y): HA 5.431 5.431 5.376 0.055 RESID 48 (Y): C 173.783 173.783 175.662 -1.879 RESID 48 (Y): CA 56.891 56.891 56.346 0.545 RESID 48 (Y): CB 43.274 43.274 42.817 0.457 RESID 48 (Y): H 8.892 8.892 8.990 -0.098 RESID 49 (V): N 119.105 119.105 119.870 -0.765 RESID 49 (V): HA 4.800 4.800 4.584 0.216 RESID 49 (V): C 174.397 174.397 174.614 -0.217 RESID 49 (V): CA 61.439 61.439 62.017 -0.578 RESID 49 (V): CB 35.388 35.388 33.913 1.475 RESID 49 (V): H 9.661 9.661 8.734 0.927 RESID 50 (L): N 129.599 129.599 131.431 -1.832 RESID 50 (L): HA 5.033 5.033 5.056 -0.023 RESID 50 (L): C 175.001 175.001 175.273 -0.272 RESID 50 (L): CA 53.352 53.352 53.549 -0.197 RESID 50 (L): CB 44.062 44.062 42.410 1.652 RESID 50 (L): H 9.405 9.405 9.320 0.085 RESID 51 (S): N 126.895 126.895 124.564 2.331 RESID 51 (S): HA 5.731 5.731 5.069 0.662 RESID 51 (S): C 173.094 173.094 173.478 -0.384 RESID 51 (S): CA 58.834 58.834 57.261 1.573 RESID 51 (S): CB 64.977 64.977 63.815 1.162 RESID 51 (S): H 9.094 9.094 8.857 0.237 RESID 52 (V): N 121.777 121.777 126.786 -5.009 RESID 52 (V): HA 5.066 5.066 4.652 0.414 RESID 52 (V): C 174.573 174.573 174.433 0.140 RESID 52 (V): CA 59.535 59.535 61.054 -1.519 RESID 52 (V): CB 36.834 36.834 34.840 1.994 RESID 52 (V): H 8.816 8.816 8.913 -0.097 RESID 53 (S): N 120.489 120.489 121.410 -0.921 RESID 53 (S): HA 4.811 4.811 4.640 0.171 RESID 53 (S): C 174.065 174.065 173.048 1.017 RESID 53 (S): CA 57.496 57.496 57.737 -0.241 RESID 53 (S): CB 62.623 62.623 63.347 -0.724 RESID 53 (S): H 8.780 8.780 9.139 -0.359 RESID 54 (E): N 132.020 132.020 127.100 4.920 RESID 54 (E): HA 4.250 4.250 4.386 -0.136 RESID 54 (E): C 175.387 175.387 174.885 0.502 RESID 54 (E): CA 56.999 56.999 55.508 1.491 RESID 54 (E): CB 32.556 32.556 34.008 -1.452 RESID 54 (E): H 8.472 8.472 7.628 0.844 RESID 55 (N): N 126.517 126.517 118.351 8.166 RESID 55 (N): HA 4.220 4.220 4.056 0.164 RESID 55 (N): C 174.546 174.546 174.763 -0.217 RESID 55 (N): CA 54.770 54.770 53.660 1.110 RESID 55 (N): CB 37.314 37.314 36.621 0.693 RESID 55 (N): H 8.853 8.853 8.040 0.813 RESID 56 (S): N 112.009 112.009 108.622 3.387 RESID 56 (S): HA 4.334 4.334 4.250 0.084 RESID 56 (S): C 173.354 173.354 173.888 -0.534 RESID 56 (S): CA 59.966 59.966 60.022 -0.056 RESID 56 (S): CB 62.242 62.242 62.512 -0.270 RESID 56 (S): H 10.418 10.418 8.075 2.343 RESID 57 (R): N 121.764 121.764 119.602 2.162 RESID 57 (R): HA 5.167 5.167 4.339 0.828 RESID 57 (R): C 174.983 174.983 174.208 0.775 RESID 57 (R): CA 54.550 54.550 55.783 -1.233 RESID 57 (R): CB 31.886 31.886 30.924 0.962 RESID 57 (R): H 8.097 8.097 8.061 0.036 RESID 58 (V): N 121.866 121.866 123.162 -1.296 RESID 58 (V): HA 4.768 4.768 4.345 0.423 RESID 58 (V): C 175.388 175.388 175.915 -0.527 RESID 58 (V): CA 61.818 61.818 62.471 -0.652 RESID 58 (V): CB 34.135 34.135 30.437 3.698 RESID 58 (V): H 8.081 8.081 8.141 -0.060 RESID 59 (S): N 124.445 124.445 124.281 0.164 RESID 59 (S): HA 4.462 4.462 4.278 0.184 RESID 59 (S): C 172.185 172.185 173.311 -1.126 RESID 59 (S): CA 56.629 56.629 58.008 -1.379 RESID 59 (S): CB 66.218 66.218 63.581 2.636 RESID 59 (S): H 9.082 9.082 8.842 0.240 RESID 60 (H): N 121.224 121.224 125.780 -4.556 RESID 60 (H): HA 4.885 4.885 4.600 0.285 RESID 60 (H): C 174.674 174.674 174.335 0.339 RESID 60 (H): CA 54.900 54.900 55.502 -0.602 RESID 60 (H): CB 32.331 32.331 29.396 2.934 RESID 60 (H): H 8.331 8.331 8.687 -0.356 RESID 61 (Y): N 124.780 124.780 125.521 -0.741 RESID 61 (Y): HA 4.655 4.655 4.762 -0.107 RESID 61 (Y): CA 57.409 57.409 57.114 0.296 RESID 61 (Y): CB 39.785 39.785 38.367 1.418 RESID 61 (Y): H 9.273 9.273 9.201 0.072 RESID 62 (I): HA 4.298 4.298 4.326 -0.028 RESID 62 (I): C 174.817 174.817 175.516 -0.699 RESID 62 (I): CA 61.908 61.908 61.796 0.112 RESID 62 (I): CB 38.321 38.321 38.959 -0.638 RESID 63 (I): N 128.552 128.552 128.556 -0.004 RESID 63 (I): HA 4.788 4.788 4.703 0.085 RESID 63 (I): C 175.982 175.982 174.869 1.113 RESID 63 (I): CA 59.629 59.629 59.982 -0.353 RESID 63 (I): CB 39.747 39.747 38.948 0.799 RESID 63 (I): H 9.155 9.155 8.870 0.285 RESID 64 (N): N 123.240 123.240 127.044 -3.804 RESID 64 (N): HA 4.857 4.857 5.513 -0.656 RESID 64 (N): C 175.324 175.324 174.767 0.557 RESID 64 (N): CA 53.736 53.736 52.798 0.938 RESID 64 (N): CB 41.531 41.531 40.437 1.094 RESID 64 (N): H 9.379 9.379 8.911 0.468 RESID 65 (S): N 121.157 121.157 119.751 1.406 RESID 65 (S): HA 4.548 4.548 4.754 -0.206 RESID 65 (S): C 174.328 174.328 174.498 -0.170 RESID 65 (S): CA 58.306 58.306 57.694 0.612 RESID 65 (S): CB 62.878 62.878 63.386 -0.508 RESID 65 (S): H 9.195 9.195 8.998 0.197 RESID 66 (L): N 127.417 127.417 128.685 -1.268 RESID 66 (L): HA 4.605 4.605 4.352 0.253 RESID 66 (L): CA 52.888 52.888 53.303 -0.416 RESID 66 (L): CB 41.799 41.799 41.377 0.422 RESID 66 (L): H 8.143 8.143 8.650 -0.507 RESID 68 (N): HA 4.386 4.386 4.628 -0.242 RESID 68 (N): C 174.487 174.487 174.860 -0.373 RESID 68 (N): CA 53.365 53.365 53.020 0.345 RESID 68 (N): CB 36.778 36.778 37.929 -1.151 RESID 69 (R): N 111.329 111.329 114.666 -3.337 RESID 69 (R): HA 3.876 3.876 3.794 0.082 RESID 69 (R): CA 57.393 57.393 57.091 0.302 RESID 69 (R): CB 26.665 26.665 26.951 -0.286 RESID 69 (R): H 8.191 8.191 8.189 0.002 RESID 70 (R): N 116.120 116.120 116.278 -0.158 RESID 70 (R): HA 4.556 4.556 4.891 -0.335 RESID 70 (R): C 174.882 174.882 173.968 0.914 RESID 70 (R): CA 55.509 55.509 53.620 1.889 RESID 70 (R): CB 31.771 31.771 34.680 -2.909 RESID 70 (R): H 6.667 6.667 7.254 -0.587 RESID 71 (F): N 116.313 116.313 118.371 -2.058 RESID 71 (F): HA 5.540 5.540 5.839 -0.299 RESID 71 (F): C 174.391 174.391 175.143 -0.752 RESID 71 (F): CA 57.528 57.528 56.324 1.204 RESID 71 (F): CB 44.115 44.115 42.627 1.488 RESID 71 (F): H 8.700 8.700 8.234 0.466 RESID 72 (K): N 122.770 122.770 126.080 -3.310 RESID 72 (K): HA 5.483 5.483 5.078 0.405 RESID 72 (K): C 173.923 173.923 175.081 -1.158 RESID 72 (K): CA 54.855 54.855 55.191 -0.336 RESID 72 (K): CB 37.710 37.710 35.723 1.987 RESID 72 (K): H 9.138 9.138 8.616 0.522 RESID 73 (I): N 124.576 124.576 129.377 -4.801 RESID 73 (I): HA 4.955 4.955 5.342 -0.387 RESID 73 (I): C 175.728 175.728 175.897 -0.169 RESID 73 (I): CA 58.935 58.935 59.697 -0.762 RESID 73 (I): CB 40.965 40.965 39.450 1.515 RESID 73 (I): H 8.826 8.826 8.616 0.210 RESID 74 (G): N 118.718 118.718 119.022 -0.304 RESID 74 (G): C 174.436 174.436 174.890 -0.454 RESID 74 (G): CA 47.401 47.401 45.592 1.809 RESID 74 (G): H 9.317 9.317 8.780 0.537 RESID 75 (D): N 125.691 125.691 117.825 7.866 RESID 75 (D): HA 4.713 4.713 4.222 0.491 RESID 75 (D): C 175.841 175.841 175.313 0.528 RESID 75 (D): CA 53.815 53.815 56.203 -2.388 RESID 75 (D): CB 41.288 41.288 40.543 0.745 RESID 75 (D): H 8.665 8.665 8.785 -0.120 RESID 76 (Q): N 120.368 120.368 121.266 -0.898 RESID 76 (Q): C 173.630 173.630 175.038 -1.408 RESID 76 (Q): CA 54.254 54.254 55.315 -1.061 RESID 76 (Q): CB 31.248 31.248 29.108 2.140 RESID 76 (Q): H 8.289 8.289 7.880 0.409 RESID 77 (E): N 120.435 120.435 123.338 -2.903 RESID 77 (E): C 175.484 175.484 175.077 0.407 RESID 77 (E): CA 54.203 54.203 55.989 -1.786 RESID 77 (E): CB 33.141 33.141 30.783 2.358 RESID 77 (E): H 7.732 7.732 8.376 -0.644 RESID 78 (F): N 117.911 117.911 124.345 -6.434 RESID 78 (F): HA 4.659 4.659 4.737 -0.078 RESID 78 (F): C 175.673 175.673 176.442 -0.769 RESID 78 (F): CA 57.160 57.160 56.614 0.546 RESID 78 (F): CB 45.405 45.405 41.027 4.378 RESID 78 (F): H 9.235 9.235 8.246 0.989 RESID 79 (D): N 119.296 119.296 118.926 0.370 RESID 79 (D): HA 4.462 4.462 4.521 -0.059 RESID 79 (D): C 174.482 174.482 175.922 -1.440 RESID 79 (D): CA 56.629 56.629 57.247 -0.618 RESID 79 (D): CB 41.697 41.697 41.035 0.662 RESID 79 (D): H 9.187 9.187 8.716 0.471 RESID 80 (H): N 107.631 107.631 111.913 -4.282 RESID 80 (H): HA 5.022 5.022 5.225 -0.203 RESID 80 (H): C 174.626 174.626 175.968 -1.342 RESID 80 (H): CA 54.223 54.223 54.894 -0.671 RESID 80 (H): CB 32.205 32.205 31.052 1.153 RESID 80 (H): H 7.200 7.200 7.429 -0.229 RESID 81 (L): N 120.710 120.710 120.981 -0.271 RESID 81 (L): HA 3.804 3.804 4.111 -0.307 RESID 81 (L): CA 58.709 58.709 60.421 -1.712 RESID 81 (L): CB 39.646 39.646 40.066 -0.420 RESID 81 (L): H 8.886 8.886 9.162 -0.276 RESID 82 (P): HA 4.020 4.020 4.519 -0.499 RESID 82 (P): C 175.619 175.619 176.886 -1.267 RESID 82 (P): CA 67.025 67.025 64.496 2.530 RESID 82 (P): CB 30.962 30.962 31.018 -0.056 RESID 83 (A): N 124.281 124.281 120.109 4.172 RESID 83 (A): HA 4.019 4.019 4.366 -0.347 RESID 83 (A): C 179.709 179.709 178.902 0.807 RESID 83 (A): CA 54.985 54.985 54.204 0.781 RESID 83 (A): CB 18.425 18.425 19.098 -0.673 RESID 83 (A): H 8.527 8.527 7.780 0.747 RESID 84 (L): N 122.960 122.960 118.021 4.939 RESID 84 (L): HA 1.917 1.917 3.193 -1.276 RESID 84 (L): C 177.652 177.652 178.313 -0.661 RESID 84 (L): CA 58.261 58.261 57.374 0.887 RESID 84 (L): CB 42.544 42.544 40.945 1.599 RESID 84 (L): H 6.982 6.982 7.528 -0.546 RESID 85 (L): N 117.940 117.940 119.663 -1.723 RESID 85 (L): HA 3.463 3.463 3.791 -0.328 RESID 85 (L): C 178.809 178.809 179.228 -0.419 RESID 85 (L): CA 57.522 57.522 57.988 -0.466 RESID 85 (L): CB 41.242 41.242 40.941 0.301 RESID 85 (L): H 7.773 7.773 7.958 -0.185 RESID 86 (E): N 115.762 115.762 118.767 -3.005 RESID 86 (E): HA 3.540 3.540 3.954 -0.414 RESID 86 (E): C 180.228 180.228 178.182 2.046 RESID 86 (E): CA 58.943 58.943 58.596 0.347 RESID 86 (E): CB 29.561 29.561 29.207 0.353 RESID 86 (E): H 8.300 8.300 7.854 0.446 RESID 87 (F): N 121.135 121.135 119.694 1.441 RESID 87 (F): HA 4.122 4.122 4.111 0.011 RESID 87 (F): C 179.497 179.497 177.565 1.932 RESID 87 (F): CA 62.090 62.090 60.602 1.488 RESID 87 (F): CB 40.103 40.103 39.160 0.943 RESID 87 (F): H 7.717 7.717 7.379 0.338 RESID 88 (Y): N 116.579 116.579 119.192 -2.613 RESID 88 (Y): HA 4.933 4.933 4.167 0.766 RESID 88 (Y): C 174.799 174.799 177.271 -2.472 RESID 88 (Y): CA 61.333 61.333 59.792 1.541 RESID 88 (Y): CB 36.539 36.539 37.629 -1.090 RESID 88 (Y): H 7.478 7.478 7.949 -0.471 RESID 89 (K): N 117.737 117.737 117.060 0.677 RESID 89 (K): HA 4.466 4.466 3.997 0.469 RESID 89 (K): C 178.417 178.417 177.020 1.397 RESID 89 (K): CA 59.486 59.486 58.808 0.678 RESID 89 (K): CB 34.523 34.523 32.572 1.951 RESID 89 (K): H 7.505 7.505 7.806 -0.301 RESID 90 (I): N 110.972 110.972 110.025 0.947 RESID 90 (I): HA 4.181 4.181 4.193 -0.012 RESID 90 (I): C 174.571 174.571 175.516 -0.945 RESID 90 (I): CA 60.516 60.516 60.455 0.061 RESID 90 (I): CB 39.979 39.979 37.903 2.076 RESID 90 (I): H 6.710 6.710 7.232 -0.522 RESID 91 (H): N 119.479 119.479 120.526 -1.047 RESID 91 (H): HA 4.357 4.357 4.408 -0.051 RESID 91 (H): C 172.751 172.751 174.578 -1.827 RESID 91 (H): CA 55.066 55.066 55.812 -0.746 RESID 91 (H): CB 29.756 29.756 32.450 -2.694 RESID 91 (H): H 7.460 7.460 7.256 0.204 RESID 92 (Y): N 117.642 117.642 115.762 1.880 RESID 92 (Y): HA 4.131 4.131 4.338 -0.207 RESID 92 (Y): C 177.348 177.348 175.580 1.768 RESID 92 (Y): CA 58.627 58.627 58.303 0.323 RESID 92 (Y): CB 39.481 39.481 35.904 3.577 RESID 92 (Y): H 8.067 8.067 7.496 0.571 RESID 93 (L): N 123.560 123.560 118.159 5.401 RESID 93 (L): HA 4.104 4.104 4.152 -0.048 RESID 93 (L): C 175.610 175.610 176.999 -1.389 RESID 93 (L): CA 56.381 56.381 56.525 -0.144 RESID 93 (L): CB 38.896 38.896 41.516 -2.620 RESID 93 (L): H 7.907 7.907 8.704 -0.797 RESID 94 (D): N 118.194 118.194 114.853 3.341 RESID 94 (D): HA 4.940 4.940 4.641 0.299 RESID 94 (D): C 176.123 176.123 175.752 0.371 RESID 94 (D): CA 56.235 56.235 54.333 1.902 RESID 94 (D): CB 42.078 42.078 41.230 0.848 RESID 94 (D): H 8.640 8.640 7.789 0.851 RESID 95 (T): N 105.073 105.073 112.384 -7.311 RESID 95 (T): HA 4.318 4.318 4.549 -0.231 RESID 95 (T): C 174.685 174.685 174.544 0.141 RESID 95 (T): CA 60.756 60.756 62.480 -1.724 RESID 95 (T): CB 71.058 71.058 69.037 2.021 RESID 95 (T): H 8.576 8.576 8.097 0.479 RESID 96 (T): N 116.817 116.817 114.623 2.194 RESID 96 (T): HA 5.129 5.129 4.600 0.529 RESID 96 (T): C 172.464 172.464 173.756 -1.292 RESID 96 (T): CA 60.762 60.762 62.095 -1.333 RESID 96 (T): CB 71.425 71.425 69.933 1.492 RESID 96 (T): H 8.205 8.205 7.829 0.376 RESID 97 (T): N 114.324 114.324 110.483 3.841 RESID 97 (T): HA 5.128 5.128 3.879 1.249 RESID 97 (T): C 175.480 175.480 172.632 2.848 RESID 97 (T): CA 60.233 60.233 62.719 -2.486 RESID 97 (T): CB 70.415 70.415 67.936 2.478 RESID 97 (T): H 7.128 7.128 7.602 -0.474 RESID 98 (L): N 116.674 116.674 121.448 -4.774 RESID 98 (L): HA 4.075 4.075 4.232 -0.157 RESID 98 (L): C 177.892 177.892 176.816 1.076 RESID 98 (L): CA 59.597 59.597 54.905 4.692 RESID 98 (L): CB 41.172 41.172 41.697 -0.525 RESID 98 (L): H 8.743 8.743 8.263 0.480 RESID 99 (I): N 122.988 122.988 123.369 -0.381 RESID 99 (I): HA 4.415 4.415 4.521 -0.106 RESID 99 (I): C 175.055 175.055 175.610 -0.555 RESID 99 (I): CA 62.183 62.183 60.780 1.403 RESID 99 (I): CB 40.252 40.252 39.689 0.563 RESID 99 (I): H 8.998 8.998 8.072 0.926 RESID 100 (E): N 114.067 114.067 117.546 -3.479 RESID 100 (E): CA 52.910 52.910 53.391 -0.481 RESID 100 (E): CB 31.155 31.155 33.073 -1.918 RESID 100 (E): H 7.332 7.332 7.938 -0.606 RESID 101 (P): HA 4.952 4.952 3.969 0.983 RESID 101 (P): C 175.976 175.976 175.824 0.152 RESID 101 (P): CA 53.312 53.312 62.069 -8.757 RESID 101 (P): CB 31.598 31.598 32.450 -0.853 RESID 102 (A): N 125.968 125.968 121.212 4.756 RESID 102 (A): HA 4.516 4.516 4.426 0.090 RESID 102 (A): CA 49.852 49.852 49.596 0.256 RESID 102 (A): CB 17.766 17.766 18.237 -0.471 RESID 102 (A): H 8.232 8.232 7.986 0.246 RESID 103 (P): HA 4.283 4.283 4.349 -0.066 RESID 103 (P): CA 62.435 62.435 63.196 -0.761 RESID 103 (P): CB 32.145 32.145 31.433 0.712 RESID 104 (R): HA 4.004 4.004 4.204 -0.200 RESID 104 (R): CA 56.660 56.660 56.758 -0.098 RESID 106 (P): C 174.587 174.587 176.058 -1.471 RESID 106 (P): CA 57.867 57.867 63.339 -5.472 RESID 106 (P): CB 31.942 31.942 32.800 -0.859 RESID 107 (S): N 121.280 121.280 118.410 2.870 RESID 107 (S): CA 61.772 61.772 58.106 3.666 RESID 107 (S): CB 63.234 63.234 63.223 0.011 RESID 107 (S): H 8.132 8.132 8.662 -0.530 RESID 109 (P): C 177.129 177.129 178.181 -1.052 RESID 109 (P): CA 62.638 62.638 61.940 0.698 RESID 109 (P): CB 30.970 30.970 32.497 -1.527 RESID 110 (M): N 120.772 120.772 117.460 3.312 RESID 110 (M): C 176.892 176.892 177.764 -0.872 RESID 110 (M): CA 55.310 55.310 56.511 -1.201 RESID 110 (M): CB 32.202 32.202 31.706 0.496 RESID 110 (M): H 8.430 8.430 8.341 0.089 RESID 111 (G): N 110.158 110.158 107.646 2.512 RESID 111 (G): C 177.430 177.430 173.805 3.625 RESID 111 (G): CA 44.951 44.951 44.759 0.192 RESID 111 (G): H 8.384 8.384 8.350 0.034 RESID 112 (S): N 116.762 116.762 118.981 -2.219 RESID 112 (S): CA 55.948 55.948 57.658 -1.710 RESID 112 (S): CB 62.745 62.745 64.501 -1.756 RESID 112 (S): H 8.161 8.161 7.987 0.174 RESID 113 (V): C 176.083 176.083 175.838 0.245 RESID 114 (S): N 119.151 119.151 115.532 3.619 RESID 114 (S): C 173.638 173.638 175.510 -1.872 RESID 114 (S): CA 58.005 58.005 59.172 -1.167 RESID 114 (S): CB 63.169 63.169 63.283 -0.114 RESID 114 (S): H 8.319 8.319 8.282 0.037 RESID 115 (A): N 126.914 126.914 124.072 2.842 RESID 115 (A): CA 51.561 51.561 52.950 -1.389 RESID 115 (A): CB 17.714 17.714 17.191 0.523 RESID 115 (A): H 8.197 8.197 8.025 0.172 RESID 119 (P): C 177.065 177.065 176.285 0.780 RESID 120 (T): N 113.976 113.976 118.213 -4.237 RESID 120 (T): C 174.461 174.461 173.892 0.569 RESID 120 (T): CA 61.215 61.215 61.884 -0.669 RESID 120 (T): CB 69.508 69.508 69.146 0.362 RESID 120 (T): H 8.138 8.138 8.499 -0.361 RESID 121 (A): N 125.859 125.859 123.503 2.356 RESID 121 (A): CA 52.281 52.281 53.159 -0.878 RESID 121 (A): CB 18.623 18.623 17.834 0.789 RESID 121 (A): H 8.272 8.272 8.273 -0.001 RESID 122 (E): C 176.316 176.316 175.786 0.530 RESID 123 (D): N 120.448 120.448 120.768 -0.320 RESID 123 (D): C 175.906 175.906 175.085 0.821 RESID 123 (D): CA 54.167 54.167 53.919 0.248 RESID 123 (D): CB 40.695 40.695 40.091 0.604 RESID 123 (D): H 8.181 8.181 8.668 -0.487 RESID 124 (N): N 118.207 118.207 114.390 3.817 RESID 124 (N): C 174.851 174.851 173.695 1.156 RESID 124 (N): CA 52.771 52.771 52.880 -0.109 RESID 124 (N): CB 38.304 38.304 39.689 -1.385 RESID 124 (N): H 8.307 8.307 7.547 0.760 RESID 125 (L): N 121.311 121.311 119.705 1.606 RESID 125 (L): C 175.750 175.750 175.594 0.156 RESID 125 (L): CA 54.428 54.428 55.226 -0.798 RESID 125 (L): CB 41.350 41.350 39.483 1.867 RESID 125 (L): H 7.747 7.747 8.629 -0.882 RESID 126 (E): N 122.485 122.485 118.772 3.713 RESID 126 (E): C 174.008 174.008 173.830 0.178 RESID 126 (E): CA 54.855 54.855 56.626 -1.771 RESID 126 (E): CB 30.472 30.472 30.689 -0.216 RESID 126 (E): H 8.453 8.453 8.219 0.234 RESID 127 (Y): N 122.713 122.713 120.116 2.597 RESID 127 (Y): C 176.859 176.859 174.624 2.235 RESID 127 (Y): CA 56.528 56.528 57.036 -0.508 RESID 127 (Y): CB 40.982 40.982 39.086 1.896 RESID 127 (Y): H 8.469 8.469 7.996 0.473 RESID 128 (V): N 112.432 112.432 125.410 -12.978 RESID 128 (V): C 173.150 173.150 174.222 -1.072 RESID 128 (V): CA 57.940 57.940 60.622 -2.682 RESID 128 (V): CB 34.935 34.935 34.621 0.314 RESID 128 (V): H 9.078 9.078 8.891 0.187 RESID 129 (R): N 120.373 120.373 126.371 -5.998 RESID 129 (R): C 176.539 176.539 175.808 0.731 RESID 129 (R): CA 52.534 52.534 54.067 -1.533 RESID 129 (R): CB 32.942 32.942 32.765 0.177 RESID 129 (R): H 9.010 9.010 8.053 0.957 RESID 130 (T): N 116.637 116.637 114.168 2.469 RESID 130 (T): CA 60.618 60.618 60.582 0.036 RESID 130 (T): CB 69.170 69.170 70.359 -1.189 RESID 130 (T): H 9.045 9.045 8.664 0.381 RESID 131 (L): N 122.910 122.910 122.648 0.262 RESID 131 (L): C 175.269 175.269 176.363 -1.094 RESID 131 (L): CA 55.122 55.122 54.828 0.294 RESID 131 (L): CB 43.108 43.108 42.684 0.424 RESID 131 (L): H 9.224 9.224 8.260 0.964 RESID 132 (Y): N 112.885 112.885 119.268 -6.383 RESID 132 (Y): C 173.818 173.818 175.410 -1.592 RESID 132 (Y): CA 54.230 54.230 59.159 -4.929 RESID 132 (Y): CB 42.672 42.672 40.170 2.502 RESID 132 (Y): H 7.284 7.284 7.672 -0.388 RESID 133 (D): N 118.003 118.003 119.263 -1.260 RESID 133 (D): C 175.779 175.779 174.461 1.318 RESID 133 (D): CA 54.351 54.351 55.269 -0.918 RESID 133 (D): CB 41.241 41.241 39.954 1.287 RESID 133 (D): H 8.399 8.399 8.307 0.092 RESID 134 (F): N 121.081 121.081 123.971 -2.890 RESID 134 (F): CA 52.552 52.552 54.711 -2.159 RESID 134 (F): CB 41.217 41.217 41.737 -0.520 RESID 134 (F): H 8.797 8.797 7.215 1.582 RESID 136 (G): C 171.616 171.616 174.801 -3.185 RESID 137 (N): N 119.394 119.394 115.352 4.042 RESID 137 (N): C 174.500 174.500 173.834 0.666 RESID 137 (N): CA 44.670 44.670 54.244 -9.574 RESID 137 (N): H 9.477 9.477 8.244 1.233 RESID 138 (D): N 120.608 120.608 118.134 2.474 RESID 138 (D): C 176.987 176.987 174.974 2.013 RESID 138 (D): CA 52.992 52.992 52.619 0.373 RESID 138 (D): H 8.216 8.216 8.156 0.060 RESID 139 (A): N 124.371 124.371 121.812 2.559 RESID 139 (A): C 178.472 178.472 179.169 -0.697 RESID 139 (A): CA 54.513 54.513 54.332 0.181 RESID 139 (A): CB 18.045 18.045 19.503 -1.458 RESID 139 (A): H 8.565 8.565 8.565 -0.000 RESID 140 (E): N 115.022 115.022 117.524 -2.502 RESID 140 (E): C 177.027 177.027 175.620 1.407 RESID 140 (E): CA 56.181 56.181 57.611 -1.430 RESID 140 (E): CB 28.619 28.619 30.389 -1.770 RESID 140 (E): H 8.616 8.616 8.492 0.124 RESID 141 (D): N 121.913 121.913 118.852 3.061 RESID 141 (D): C 175.923 175.923 174.902 1.021 RESID 141 (D): CA 54.736 54.736 53.361 1.375 RESID 141 (D): CB 41.305 41.305 42.876 -1.571 RESID 141 (D): H 7.636 7.636 7.822 -0.186 RESID 142 (L): N 127.651 127.651 126.901 0.750 RESID 142 (L): CA 50.955 50.955 53.303 -2.348 RESID 142 (L): CB 42.343 42.343 43.550 -1.208 RESID 142 (L): H 9.479 9.479 8.362 1.117 RESID 143 (P): C 177.924 177.924 175.740 2.184 RESID 144 (F): N 114.483 114.483 120.994 -6.511 RESID 144 (F): C 175.055 175.055 174.705 0.350 RESID 144 (F): CA 55.543 55.543 54.699 0.844 RESID 144 (F): CB 40.581 40.581 41.691 -1.110 RESID 144 (F): H 8.637 8.637 7.567 1.070 RESID 145 (K): N 121.342 121.342 118.715 2.627 RESID 145 (K): C 176.925 176.925 177.446 -0.521 RESID 145 (K): CA 53.043 53.043 53.845 -0.802 RESID 145 (K): CB 33.804 33.804 35.329 -1.525 RESID 145 (K): H 9.418 9.418 8.515 0.903 RESID 146 (K): N 123.378 123.378 120.114 3.264 RESID 146 (K): CA 57.883 57.883 56.544 1.339 RESID 146 (K): CB 32.008 32.008 31.442 0.566 RESID 146 (K): H 9.002 9.002 8.715 0.287 RESID 147 (G): C 174.315 174.315 173.091 1.224 RESID 148 (E): N 121.392 121.392 120.306 1.086 RESID 148 (E): C 174.998 174.998 174.886 0.112 RESID 148 (E): CA 56.867 56.867 54.575 2.292 RESID 148 (E): CB 31.649 31.649 32.597 -0.948 RESID 148 (E): H 7.937 7.937 7.772 0.165 RESID 149 (I): N 120.124 120.124 122.395 -2.271 RESID 149 (I): C 176.647 176.647 174.959 1.688 RESID 149 (I): CA 58.621 58.621 60.710 -2.089 RESID 149 (I): CB 36.952 36.952 38.600 -1.648 RESID 149 (I): H 8.346 8.346 8.640 -0.294 RESID 150 (L): N 126.950 126.950 124.771 2.179 RESID 150 (L): CA 51.967 51.967 52.827 -0.860 RESID 150 (L): CB 44.182 44.182 45.430 -1.248 RESID 150 (L): H 8.988 8.988 9.117 -0.129 RESID 151 (V): C 175.670 175.670 175.712 -0.042 RESID 152 (I): N 124.997 124.997 128.872 -3.875 RESID 152 (I): CA 58.331 58.331 60.568 -2.237 RESID 152 (I): CB 34.093 34.093 34.995 -0.902 RESID 152 (I): H 8.673 8.673 8.333 0.340 RESID 153 (I): N 124.710 124.710 129.015 -4.305 RESID 153 (I): C 176.264 176.264 175.309 0.955 RESID 154 (E): N 117.398 117.398 119.573 -2.175 RESID 154 (E): C 173.959 173.959 174.474 -0.515 RESID 154 (E): CA 55.289 55.289 54.809 0.480 RESID 154 (E): CB 32.842 32.842 32.161 0.680 RESID 154 (E): H 7.818 7.818 8.155 -0.337 RESID 155 (K): N 121.130 121.130 124.355 -3.225 RESID 155 (K): CA 53.022 53.022 52.693 0.329 RESID 155 (K): CB 32.663 32.663 32.804 -0.141 RESID 155 (K): H 8.654 8.654 8.907 -0.253 RESID 157 (E): C 175.190 175.190 176.065 -0.875 RESID 157 (E): CA 53.785 53.785 54.562 -0.777 RESID 157 (E): CB 32.685 32.685 32.497 0.188 RESID 158 (E): N 117.425 117.425 118.223 -0.798 RESID 158 (E): C 178.600 178.600 176.284 2.316 RESID 158 (E): CA 59.044 59.044 58.173 0.870 RESID 158 (E): CB 29.706 29.706 29.942 -0.236 RESID 158 (E): H 8.678 8.678 8.839 -0.161 RESID 159 (Q): N 110.925 110.925 117.311 -6.386 RESID 159 (Q): C 175.539 175.539 175.412 0.127 RESID 159 (Q): CA 54.942 54.942 57.081 -2.139 RESID 159 (Q): CB 28.572 28.572 29.607 -1.035 RESID 159 (Q): H 8.483 8.483 8.024 0.459 RESID 160 (W): N 120.171 120.171 118.102 2.069 RESID 160 (W): C 173.444 173.444 174.649 -1.205 RESID 160 (W): CA 56.175 56.175 56.252 -0.077 RESID 160 (W): CB 31.796 31.796 32.775 -0.979 RESID 160 (W): H 6.826 6.826 7.601 -0.775 RESID 161 (W): N 120.687 120.687 121.044 -0.357 RESID 161 (W): C 174.736 174.736 175.560 -0.824 RESID 161 (W): CA 51.889 51.889 55.190 -3.301 RESID 161 (W): CB 32.772 32.772 32.536 0.236 RESID 161 (W): H 8.462 8.462 9.432 -0.970 RESID 162 (S): N 115.691 115.691 120.130 -4.439 RESID 162 (S): C 174.320 174.320 173.310 1.010 RESID 162 (S): CA 57.011 57.011 58.508 -1.496 RESID 162 (S): CB 63.948 63.948 63.153 0.795 RESID 162 (S): H 8.830 8.830 9.420 -0.590 RESID 163 (A): N 130.630 130.630 128.381 2.249 RESID 163 (A): CA 50.029 50.029 49.949 0.080 RESID 163 (A): CB 25.500 25.500 22.064 3.436 RESID 163 (A): H 9.585 9.585 9.200 0.385 RESID 164 (R): N 117.526 117.526 122.072 -4.546 RESID 164 (R): C 176.719 176.719 176.756 -0.037 RESID 164 (R): CA 52.975 52.975 54.325 -1.350 RESID 164 (R): CB 34.260 34.260 30.425 3.835 RESID 164 (R): H 9.097 9.097 9.012 0.085 RESID 165 (N): N 123.935 123.935 122.858 1.077 RESID 165 (N): C 178.484 178.484 176.754 1.730 RESID 165 (N): CA 50.332 50.332 54.444 -4.112 RESID 165 (N): CB 39.487 39.487 39.553 -0.067 RESID 165 (N): H 8.756 8.756 9.049 -0.293 RESID 166 (K): N 118.464 118.464 121.842 -3.378 RESID 166 (K): C 176.967 176.967 177.113 -0.146 RESID 166 (K): CA 58.430 58.430 58.376 0.054 RESID 166 (K): CB 30.918 30.918 32.358 -1.440 RESID 166 (K): H 8.915 8.915 9.136 -0.221 RESID 167 (D): N 118.138 118.138 117.112 1.026 RESID 167 (D): C 176.464 176.464 176.504 -0.040 RESID 167 (D): CA 54.212 54.212 54.816 -0.604 RESID 167 (D): CB 41.178 41.178 41.377 -0.199 RESID 167 (D): H 7.508 7.508 8.224 -0.716 RESID 168 (G): N 107.901 107.901 108.925 -1.024 RESID 168 (G): C 173.613 173.613 172.973 0.640 RESID 168 (G): CA 44.783 44.783 45.161 -0.378 RESID 168 (G): H 8.173 8.173 8.165 0.008 RESID 169 (R): N 124.324 124.324 120.096 4.228 RESID 169 (R): CA 56.106 56.106 54.519 1.587 RESID 169 (R): CB 29.648 29.648 33.227 -3.579 RESID 169 (R): H 7.998 7.998 7.699 0.299 RESID 170 (V): C 177.590 177.590 174.667 2.923 RESID 171 (G): N 112.582 112.582 114.172 -1.590 RESID 171 (G): C 170.991 170.991 172.758 -1.767 RESID 171 (G): CA 45.361 45.361 44.838 0.523 RESID 171 (G): H 9.013 9.013 8.463 0.550 RESID 172 (M): N 117.368 117.368 121.029 -3.661 RESID 172 (M): C 177.921 177.921 176.637 1.284 RESID 172 (M): CA 53.536 53.536 55.284 -1.748 RESID 172 (M): CB 30.838 30.838 32.735 -1.897 RESID 172 (M): H 8.885 8.885 8.465 0.420 RESID 173 (I): N 113.130 113.130 119.204 -6.074 RESID 173 (I): CA 56.284 56.284 57.644 -1.360 RESID 173 (I): CB 40.870 40.870 40.184 0.686 RESID 173 (I): H 9.704 9.704 9.544 0.160 RESID 174 (P): C 176.714 176.714 177.447 -0.733 RESID 174 (P): CA 66.290 66.290 61.654 4.636 RESID 174 (P): CB 28.993 28.993 30.673 -1.680 RESID 175 (V): N 128.066 128.066 124.223 3.843 RESID 175 (V): CA 59.356 59.356 67.108 -7.752 RESID 175 (V): H 7.327 7.327 8.278 -0.951 RESID 176 (P): C 176.351 176.351 176.317 0.034 RESID 177 (Y): N 115.756 115.756 116.933 -1.177 RESID 177 (Y): C 175.011 175.011 174.383 0.628 RESID 177 (Y): CA 56.756 56.756 57.259 -0.503 RESID 177 (Y): CB 37.507 37.507 39.902 -2.395 RESID 177 (Y): H 7.784 7.784 7.425 0.359 RESID 178 (V): N 111.428 111.428 113.437 -2.009 RESID 178 (V): C 173.417 173.417 175.076 -1.659 RESID 178 (V): CA 58.307 58.307 59.109 -0.802 RESID 178 (V): CB 34.602 34.602 35.690 -1.088 RESID 178 (V): H 7.801 7.801 7.548 0.253 RESID 179 (E): N 118.581 118.581 119.714 -1.133 RESID 179 (E): C 175.225 175.225 175.598 -0.373 RESID 179 (E): CA 53.114 53.114 54.509 -1.395 RESID 179 (E): CB 32.712 32.712 29.434 3.277 RESID 179 (E): H 8.819 8.819 8.666 0.153 RESID 180 (K): N 124.167 124.167 120.069 4.098 RESID 180 (K): C 176.303 176.303 176.689 -0.386 RESID 180 (K): CA 57.318 57.318 56.056 1.262 RESID 180 (K): CB 31.675 31.675 32.025 -0.350 RESID 180 (K): H 8.775 8.775 8.014 0.761 RESID 181 (L): N 125.157 125.157 125.527 -0.370 RESID 181 (L): C 176.462 176.462 178.004 -1.542 RESID 181 (L): CA 54.470 54.470 57.074 -2.604 RESID 181 (L): CB 41.625 41.625 42.669 -1.044 RESID 181 (L): H 8.084 8.084 8.221 -0.137 RESID 182 (V): N 123.167 123.167 118.570 4.597 RESID 182 (V): C 175.983 175.983 174.945 1.038 RESID 182 (V): CA 61.613 61.613 62.961 -1.348 RESID 182 (V): CB 32.085 32.085 30.332 1.753 RESID 182 (V): H 8.345 8.345 8.155 0.190 RESID 183 (R): N 125.775 125.775 125.718 0.057 RESID 183 (R): CA 57.801 57.801 55.004 2.797 RESID 183 (R): CB 30.091 30.091 32.387 -2.296 RESID 183 (R): H 8.530 8.530 8.089 0.441 RESID 184 (S): C 173.239 173.239 173.589 -0.350 RESID 185 (S): N 116.511 116.511 119.385 -2.874 RESID 185 (S): CA 58.428 58.428 57.059 1.369 RESID 185 (S): CB 69.737 69.737 63.101 6.636 RESID 185 (S): H 7.944 7.944 8.057 -0.113 RESID 190 (H): C 176.953 176.953 175.355 1.598 RESID 190 (H): CA 54.229 54.229 55.913 -1.684 RESID 190 (H): CB 35.112 35.112 31.512 3.600 RESID 191 (G): N 109.491 109.491 108.871 0.620 RESID 191 (G): C 172.295 172.295 173.993 -1.698 RESID 191 (G): CA 45.227 45.227 44.867 0.360 RESID 191 (G): H 8.719 8.719 8.463 0.256 RESID 192 (N): N 118.700 118.700 117.675 1.025 RESID 192 (N): HA 4.312 4.312 4.319 -0.007 RESID 192 (N): C 176.369 176.369 175.855 0.514 RESID 192 (N): CA 57.787 57.787 53.566 4.221 RESID 192 (N): H 7.508 7.508 8.277 -0.769 RESID 193 (R): N 120.743 120.743 116.591 4.152 RESID 193 (R): H 9.032 9.032 8.460 0.572 RESID 197 (S): HA 4.388 4.388 4.563 -0.175 RESID 197 (S): C 174.133 174.133 174.598 -0.465 RESID 197 (S): CA 58.128 58.128 58.631 -0.503 RESID 197 (S): CB 62.966 62.966 63.140 -0.174 RESID 198 (Y): N 121.435 121.435 121.331 0.104 RESID 198 (Y): HA 4.543 4.543 4.365 0.178 RESID 198 (Y): C 176.230 176.230 176.927 -0.697 RESID 198 (Y): CA 57.536 57.536 59.114 -1.578 RESID 198 (Y): CB 38.279 38.279 38.555 -0.276 RESID 198 (Y): H 8.071 8.071 7.767 0.304 RESID 199 (G): N 110.039 110.039 106.838 3.201 RESID 199 (G): C 173.475 173.475 173.149 0.326 RESID 199 (G): CA 44.805 44.805 44.874 -0.069 RESID 199 (G): H 8.162 8.162 7.917 0.245 RESID 200 (I): N 121.530 121.530 119.423 2.107 RESID 200 (I): CA 58.102 58.102 57.575 0.527 RESID 200 (I): CB 37.760 37.760 39.261 -1.501 RESID 200 (I): H 7.851 7.851 7.992 -0.141 RESID 201 (P): C 176.485 176.485 175.716 0.769 RESID 201 (P): CA 53.893 53.893 63.284 -9.391 RESID 201 (P): CB 29.042 29.042 30.850 -1.808 RESID 202 (E): N 122.468 122.468 122.696 -0.228 RESID 202 (E): CA 62.490 62.490 54.571 7.919 RESID 202 (E): CB 31.170 31.170 31.488 -0.317 RESID 202 (E): H 8.328 8.328 7.973 0.355 RESID 203 (P): CA 62.803 62.803 63.037 -0.234 RESID 203 (P): CB 31.220 31.220 32.335 -1.115 RESID 204 (A): N 123.251 123.251 121.833 1.418 RESID 204 (A): HA 4.180 4.180 4.320 -0.140 RESID 204 (A): CA 52.124 52.124 51.595 0.529 RESID 204 (A): CB 18.892 18.892 20.506 -1.614 RESID 204 (A): H 8.308 8.308 7.554 0.754 RESID 205 (H): N 117.874 117.874 118.460 -0.586 RESID 205 (H): C 173.282 173.282 174.593 -1.311 RESID 205 (H): H 8.045 8.045 8.253 -0.208 RESID 206 (A): N 125.519 125.519 122.544 2.975 RESID 206 (A): HA 4.204 4.204 4.459 -0.255 RESID 206 (A): CA 40.196 40.196 51.636 -11.440 RESID 206 (A): CB 19.407 19.407 20.401 -0.994 RESID 206 (A): H 8.061 8.061 8.299 -0.238 RESID 207 (Y): N 120.381 120.381 119.705 0.676 RESID 207 (Y): HA 4.570 4.570 4.709 -0.139 RESID 207 (Y): CA 52.572 52.572 58.354 -5.782 RESID 207 (Y): CB 41.333 41.333 39.304 2.029 RESID 207 (Y): H 8.199 8.199 8.527 -0.328 RESID 208 (A): HA 4.281 4.281 4.546 -0.265 RESID 208 (A): C 177.736 177.736 176.140 1.596 RESID 208 (A): CA 52.084 52.084 51.676 0.408 RESID 208 (A): CB 18.999 18.999 20.555 -1.556 RESID 209 (Q): N 119.295 119.295 120.666 -1.371 RESID 209 (Q): CA 61.474 61.474 53.398 8.076 RESID 209 (Q): CB 32.039 32.039 29.148 2.891 RESID 209 (Q): H 8.125 8.125 8.473 -0.348 RESID 210 (P): HA 4.395 4.395 4.313 0.082 RESID 210 (P): CA 62.584 62.584 63.675 -1.091 RESID 211 (Q): HA 4.377 4.377 4.479 -0.102 RESID 211 (Q): CA 55.859 55.859 55.513 0.346 RESID 211 (Q): CB 29.577 29.577 29.522 0.055 RESID 212 (T): C 176.551 176.551 174.504 2.047 RESID 212 (T): CB 69.890 69.890 69.641 0.249 RESID 213 (T): N 108.487 108.487 119.602 -11.115 RESID 213 (T): CA 61.236 61.236 62.919 -1.683 RESID 213 (T): CB 69.091 69.091 69.037 0.054 RESID 213 (T): H 8.243 8.243 7.839 0.404 RESID 214 (T): N 119.445 119.445 120.916 -1.471 RESID 214 (T): CA 59.425 59.425 63.545 -4.120 RESID 214 (T): CB 69.251 69.251 68.058 1.193 RESID 214 (T): H 8.188 8.188 8.253 -0.065 RESID 215 (P): HA 4.361 4.361 4.572 -0.211 RESID 215 (P): C 175.422 175.422 176.015 -0.593 RESID 215 (P): CA 63.320 63.320 62.621 0.699 RESID 215 (P): CB 31.918 31.918 31.644 0.274 RESID 216 (L): N 121.602 121.602 126.516 -4.914 RESID 216 (L): CA 52.203 52.203 52.737 -0.534 RESID 216 (L): CB 42.451 42.451 42.301 0.150 RESID 216 (L): H 7.891 7.891 7.965 -0.074 RESID 217 (P): HA 4.398 4.398 4.552 -0.154 RESID 217 (P): C 176.577 176.577 176.240 0.337 RESID 217 (P): CA 62.984 62.984 62.190 0.795 RESID 217 (P): CB 32.056 32.056 32.355 -0.299 RESID 218 (A): N 124.087 124.087 123.002 1.085 RESID 218 (A): HA 4.309 4.309 4.384 -0.075 RESID 218 (A): C 177.844 177.844 177.886 -0.042 RESID 218 (A): CA 52.379 52.379 51.751 0.628 RESID 218 (A): CB 19.133 19.133 18.788 0.345 RESID 218 (A): H 8.261 8.261 7.788 0.473 RESID 219 (V): N 118.942 118.942 120.707 -1.765 RESID 219 (V): HA 4.142 4.142 4.131 0.011 RESID 219 (V): CA 62.102 62.102 62.394 -0.291 RESID 219 (V): CB 32.923 32.923 30.820 2.103 RESID 219 (V): H 8.049 8.049 7.650 0.399 RESID 220 (S): N 119.207 119.207 123.701 -4.494 RESID 220 (S): HA 4.436 4.436 4.549 -0.113 RESID 220 (S): CA 57.813 57.813 57.809 0.005 RESID 220 (S): CB 63.375 63.375 63.351 0.024 RESID 220 (S): H 8.275 8.275 8.023 0.252 RESID 221 (G): N 110.973 110.973 114.959 -3.986 RESID 221 (G): C 173.962 173.962 173.652 0.310 RESID 221 (G): CA 45.286 45.286 44.519 0.767 RESID 221 (G): H 8.374 8.374 8.656 -0.282 RESID 222 (S): N 115.516 115.516 119.014 -3.498 RESID 222 (S): HA 4.763 4.763 4.646 0.117 RESID 222 (S): CA 56.407 56.407 55.583 0.825 RESID 222 (S): CB 63.993 63.993 63.794 0.199 RESID 222 (S): H 8.155 8.155 7.803 0.352 RESID 223 (P): HA 4.417 4.417 4.491 -0.074 RESID 223 (P): CA 63.805 63.805 62.588 1.217 RESID 223 (P): CB 32.090 32.090 31.592 0.498 RESID 224 (G): N 109.149 109.149 112.214 -3.065 RESID 224 (G): C 173.813 173.813 173.815 -0.002 RESID 224 (G): CA 44.512 44.512 44.666 -0.154 RESID 224 (G): H 8.376 8.376 8.080 0.296 RESID 225 (A): N 123.599 123.599 125.628 -2.029 RESID 225 (A): C 177.341 177.341 176.967 0.374 RESID 225 (A): CA 51.878 51.878 52.438 -0.560 RESID 225 (A): CB 19.169 19.169 18.158 1.011 RESID 225 (A): H 7.959 7.959 7.966 -0.007 RESID 226 (A): N 123.218 123.218 117.716 5.502 RESID 226 (A): HA 4.350 4.350 4.338 0.012 RESID 226 (A): C 177.520 177.520 177.141 0.379 RESID 226 (A): CA 52.535 52.535 52.904 -0.369 RESID 226 (A): CB 19.171 19.171 17.428 1.743 RESID 226 (A): H 8.169 8.169 8.256 -0.087 RESID 227 (I): N 120.086 120.086 112.850 7.236 RESID 227 (I): HA 4.201 4.201 4.167 0.034 RESID 227 (I): C 174.814 174.814 175.328 -0.514 RESID 227 (I): CA 60.929 60.929 61.909 -0.980 RESID 227 (I): CB 38.872 38.872 38.468 0.404 RESID 227 (I): H 8.037 8.037 7.660 0.377 RESID 228 (T): N 117.224 117.224 119.698 -2.474 RESID 228 (T): HA 4.203 4.203 4.542 -0.339 RESID 228 (T): CA 57.108 57.108 59.936 -2.828 RESID 228 (T): CB 69.945 69.945 68.960 0.985 RESID 228 (T): H 7.775 7.775 8.379 -0.604 RESID 229 (P): HA 4.750 4.750 4.728 0.022 RESID 229 (P): CA 62.480 62.480 62.396 0.084 RESID 229 (P): CB 33.995 33.995 31.981 2.014 RESID 230 (L): N 123.629 123.629 124.535 -0.906 RESID 230 (L): CA 53.076 53.076 52.207 0.869 RESID 230 (L): CB 40.608 40.608 41.115 -0.507 RESID 230 (L): H 8.453 8.453 8.037 0.416 RESID 231 (P): HA 4.412 4.412 4.542 -0.130 RESID 231 (P): C 176.571 176.571 175.706 0.865 RESID 231 (P): CA 63.225 63.225 62.852 0.373 RESID 231 (P): CB 31.191 31.191 29.903 1.288 RESID 232 (S): N 115.169 115.169 114.566 0.603 RESID 232 (S): HA 4.450 4.450 4.132 0.318 RESID 232 (S): CA 58.604 58.604 59.485 -0.881 RESID 232 (S): CB 63.962 63.962 61.813 2.148 RESID 232 (S): H 8.280 8.280 8.424 -0.144 RESID 233 (T): N 115.155 115.155 112.816 2.339 RESID 233 (T): HA 4.351 4.351 4.105 0.246 RESID 233 (T): C 177.237 177.237 174.243 2.994 RESID 233 (T): CA 61.939 61.939 63.689 -1.750 RESID 233 (T): CB 68.986 68.986 69.223 -0.237 RESID 233 (T): H 8.096 8.096 7.705 0.391 RESID 234 (Q): N 122.040 122.040 117.278 4.762 RESID 234 (Q): HA 4.681 4.681 4.003 0.678 RESID 234 (Q): C 176.177 176.177 174.570 1.607 RESID 234 (Q): CA 55.861 55.861 56.644 -0.783 RESID 234 (Q): CB 28.583 28.583 26.586 1.997 RESID 234 (Q): H 8.256 8.256 8.441 -0.185 RESID 235 (N): N 119.506 119.506 117.016 2.490 RESID 235 (N): HA 4.775 4.775 4.682 0.093 RESID 235 (N): C 174.974 174.974 175.656 -0.682 RESID 235 (N): CA 53.191 53.191 52.763 0.428 RESID 235 (N): CB 38.511 38.511 38.391 0.120 RESID 235 (N): H 8.346 8.346 8.274 0.072 RESID 236 (G): N 109.378 109.378 108.487 0.891 RESID 236 (G): CA 44.023 44.023 44.423 -0.400 RESID 236 (G): H 7.939 7.939 7.768 0.171 RESID 237 (P): HA 4.336 4.336 4.244 0.092 RESID 237 (P): C 175.942 175.942 175.684 0.258 RESID 237 (P): CA 62.797 62.797 62.599 0.198 RESID 237 (P): CB 27.421 27.421 31.805 -4.384 RESID 238 (V): N 120.535 120.535 120.946 -0.411 RESID 238 (V): HA 4.195 4.195 4.036 0.159 RESID 238 (V): C 173.775 173.775 174.968 -1.193 RESID 238 (V): CA 61.173 61.173 61.782 -0.609 RESID 238 (V): CB 38.328 38.328 32.133 6.195 RESID 238 (V): H 7.986 7.986 7.973 0.013 RESID 239 (F): N 123.522 123.522 123.577 -0.055 RESID 239 (F): HA 5.539 5.539 4.825 0.714 RESID 239 (F): C 174.207 174.207 174.317 -0.110 RESID 239 (F): CA 56.993 56.993 56.445 0.548 RESID 239 (F): CB 41.743 41.743 41.669 0.074 RESID 239 (F): H 8.927 8.927 8.479 0.448 RESID 240 (A): N 120.871 120.871 125.215 -4.344 RESID 240 (A): HA 5.352 5.352 5.866 -0.514 RESID 240 (A): C 174.639 174.639 175.504 -0.865 RESID 240 (A): CA 49.736 49.736 50.606 -0.870 RESID 240 (A): CB 23.480 23.480 23.149 0.331 RESID 240 (A): H 9.398 9.398 8.604 0.794 RESID 241 (K): N 121.227 121.227 121.360 -0.133 RESID 241 (K): HA 5.373 5.373 5.494 -0.121 RESID 241 (K): C 176.772 176.772 176.285 0.487 RESID 241 (K): CA 53.128 53.128 53.754 -0.626 RESID 241 (K): CB 34.850 34.850 34.819 0.031 RESID 241 (K): H 8.947 8.947 8.768 0.179 RESID 242 (A): N 126.833 126.833 128.245 -1.412 RESID 242 (A): HA 4.764 4.764 4.626 0.138 RESID 242 (A): C 178.506 178.506 177.627 0.879 RESID 242 (A): CA 52.788 52.788 52.451 0.337 RESID 242 (A): CB 19.084 19.084 19.003 0.081 RESID 242 (A): H 9.373 9.373 8.802 0.571 RESID 243 (I): N 118.731 118.731 118.979 -0.248 RESID 243 (I): HA 4.454 4.454 4.343 0.111 RESID 243 (I): C 174.773 174.773 176.130 -1.357 RESID 243 (I): CA 60.613 60.613 61.873 -1.260 RESID 243 (I): CB 39.232 39.232 38.928 0.304 RESID 243 (I): H 8.933 8.933 8.555 0.378 RESID 244 (Q): N 121.616 121.616 120.282 1.334 RESID 244 (Q): HA 4.283 4.283 4.558 -0.275 RESID 244 (Q): C 172.815 172.815 174.534 -1.719 RESID 244 (Q): CA 54.750 54.750 54.065 0.685 RESID 244 (Q): CB 31.469 31.469 33.246 -1.777 RESID 244 (Q): H 7.438 7.438 7.654 -0.216 RESID 245 (K): N 124.215 124.215 124.473 -0.258 RESID 245 (K): HA 3.962 3.962 4.381 -0.419 RESID 245 (K): C 175.679 175.679 176.868 -1.189 RESID 245 (K): CA 56.413 56.413 57.632 -1.219 RESID 245 (K): CB 32.847 32.847 32.819 0.028 RESID 245 (K): H 8.318 8.318 8.571 -0.253 RESID 246 (R): N 127.327 127.327 125.714 1.613 RESID 246 (R): HA 4.221 4.221 4.632 -0.411 RESID 246 (R): CA 56.279 56.279 54.287 1.992 RESID 246 (R): CB 32.987 32.987 30.628 2.359 RESID 246 (R): H 9.248 9.248 8.814 0.434 RESID 249 (C): HA 4.260 4.260 4.433 -0.173 RESID 249 (C): CA 55.886 55.886 56.371 -0.485 RESID 249 (C): CB 34.146 34.146 29.445 4.701 RESID 250 (A): HA 3.926 3.926 4.088 -0.162 RESID 250 (A): CA 54.344 54.344 54.625 -0.281 RESID 250 (A): CB 18.342 18.342 18.739 -0.397 RESID 251 (Y): N 110.618 110.618 112.359 -1.741 RESID 251 (Y): HA 4.489 4.489 4.539 -0.050 RESID 251 (Y): C 175.286 175.286 175.543 -0.257 RESID 251 (Y): CA 56.137 56.137 57.384 -1.247 RESID 251 (Y): CB 37.203 37.203 38.454 -1.251 RESID 251 (Y): H 7.037 7.037 7.595 -0.558 RESID 252 (D): N 121.835 121.835 120.954 0.881 RESID 252 (D): HA 4.763 4.763 4.897 -0.134 RESID 252 (D): CA 52.351 52.351 52.852 -0.500 RESID 252 (D): CB 39.995 39.995 39.833 0.162 RESID 252 (D): H 7.339 7.339 7.038 0.301 RESID 253 (K): N 123.177 123.177 120.773 2.404 RESID 253 (K): HA 4.270 4.270 4.148 0.122 RESID 253 (K): C 177.724 177.724 177.543 0.181 RESID 253 (K): CA 57.036 57.036 58.410 -1.375 RESID 253 (K): H 8.396 8.396 8.057 0.339 RESID 254 (T): N 108.317 108.317 110.742 -2.425 RESID 254 (T): HA 4.517 4.517 4.222 0.295 RESID 254 (T): C 174.012 174.012 174.251 -0.239 RESID 254 (T): CA 61.036 61.036 61.897 -0.861 RESID 254 (T): CB 69.307 69.307 67.924 1.383 RESID 254 (T): H 8.217 8.217 8.076 0.141 RESID 255 (A): N 124.762 124.762 123.809 0.953 RESID 255 (A): HA 4.524 4.524 4.806 -0.282 RESID 255 (A): C 176.630 176.630 176.600 0.030 RESID 255 (A): CA 51.352 51.352 51.094 0.258 RESID 255 (A): CB 20.135 20.135 19.866 0.269 RESID 255 (A): H 7.096 7.096 7.077 0.019 RESID 256 (L): N 124.379 124.379 124.343 0.036 RESID 256 (L): HA 4.328 4.328 4.444 -0.116 RESID 256 (L): C 176.007 176.007 175.686 0.321 RESID 256 (L): CA 53.502 53.502 54.076 -0.574 RESID 256 (L): CB 44.665 44.665 43.441 1.224 RESID 256 (L): H 8.889 8.889 8.028 0.861 RESID 257 (A): N 129.619 129.619 129.160 0.459 RESID 257 (A): HA 4.445 4.445 4.656 -0.211 RESID 257 (A): C 176.813 176.813 176.785 0.028 RESID 257 (A): CA 51.179 51.179 51.667 -0.488 RESID 257 (A): CB 18.973 18.973 18.686 0.287 RESID 257 (A): H 8.529 8.529 8.414 0.115 RESID 258 (L): N 119.300 119.300 126.187 -6.887 RESID 258 (L): HA 4.782 4.782 4.550 0.232 RESID 258 (L): CA 53.259 53.259 53.880 -0.621 RESID 258 (L): CB 45.972 45.972 43.868 2.104 RESID 258 (L): H 8.505 8.505 8.624 -0.119 RESID 259 (E): N 123.919 123.919 124.993 -1.074 RESID 259 (E): HA 4.516 4.516 4.479 0.037 RESID 259 (E): C 175.795 175.795 175.632 0.163 RESID 259 (E): CA 52.896 52.896 54.292 -1.396 RESID 259 (E): H 8.943 8.943 8.615 0.328 RESID 260 (V): N 122.122 122.122 120.915 1.207 RESID 260 (V): HA 2.923 2.923 4.256 -1.333 RESID 260 (V): C 177.964 177.964 177.044 0.920 RESID 260 (V): CA 65.417 65.417 63.706 1.711 RESID 260 (V): CB 30.668 30.668 31.402 -0.734 RESID 260 (V): H 8.956 8.956 8.430 0.527 RESID 261 (G): N 116.009 116.009 116.948 -0.939 RESID 261 (G): C 176.288 176.288 173.790 2.498 RESID 261 (G): CA 44.210 44.210 44.817 -0.607 RESID 261 (G): H 8.799 8.799 8.980 -0.181 RESID 262 (D): N 121.945 121.945 121.433 0.512 RESID 262 (D): HA 4.423 4.423 4.921 -0.498 RESID 262 (D): C 175.381 175.381 175.356 0.025 RESID 262 (D): CA 55.243 55.243 52.978 2.265 RESID 262 (D): CB 41.819 41.819 42.256 -0.437 RESID 262 (D): H 8.180 8.180 7.812 0.368 RESID 263 (I): N 121.452 121.452 124.144 -2.692 RESID 263 (I): HA 4.707 4.707 4.259 0.448 RESID 263 (I): C 174.996 174.996 176.077 -1.081 RESID 263 (I): CA 59.289 59.289 60.204 -0.915 RESID 263 (I): CB 36.987 36.987 37.634 -0.647 RESID 263 (I): H 8.460 8.460 8.707 -0.247 RESID 264 (V): N 128.756 128.756 129.320 -0.564 RESID 264 (V): HA 4.309 4.309 4.154 0.155 RESID 264 (V): C 175.486 175.486 174.761 0.725 RESID 264 (V): CA 59.091 59.091 61.486 -2.395 RESID 264 (V): CB 34.541 34.541 32.000 2.541 RESID 264 (V): H 9.479 9.479 9.186 0.293 RESID 265 (K): N 128.101 128.101 130.403 -2.302 RESID 265 (K): HA 4.342 4.342 4.113 0.229 RESID 265 (K): C 175.531 175.531 174.871 0.660 RESID 265 (K): CA 55.620 55.620 55.604 0.016 RESID 265 (K): CB 33.149 33.149 32.309 0.840 RESID 265 (K): H 8.715 8.715 8.636 0.079 RESID 266 (V): N 129.537 129.537 127.503 2.034 RESID 266 (V): HA 4.333 4.333 4.384 -0.051 RESID 266 (V): C 176.166 176.166 174.906 1.260 RESID 266 (V): CA 63.339 63.339 61.054 2.285 RESID 266 (V): CB 30.712 30.712 33.866 -3.154 RESID 266 (V): H 9.073 9.073 7.678 1.395 RESID 267 (T): N 120.020 120.020 121.404 -1.384 RESID 267 (T): HA 4.189 4.189 4.321 -0.132 RESID 267 (T): C 176.054 176.054 175.026 1.028 RESID 267 (T): CA 62.204 62.204 62.695 -0.491 RESID 267 (T): CB 68.200 68.200 69.472 -1.272 RESID 267 (T): H 9.130 9.130 8.363 0.767 RESID 268 (R): N 120.839 120.839 122.643 -1.804 RESID 268 (R): HA 4.236 4.236 4.535 -0.299 RESID 268 (R): CA 56.321 56.321 55.193 1.129 RESID 268 (R): CB 33.049 33.049 32.737 0.312 RESID 268 (R): H 7.631 7.631 7.671 -0.040 RESID 269 (M): N 125.443 125.443 125.629 -0.186 RESID 269 (M): C 174.392 174.392 174.822 -0.430 RESID 269 (M): H 8.532 8.532 8.543 -0.011 RESID 270 (N): N 119.125 119.125 122.994 -3.869 RESID 270 (N): HA 4.546 4.546 4.827 -0.281 RESID 270 (N): C 172.133 172.133 175.386 -3.253 RESID 270 (N): CA 53.639 53.639 52.886 0.753 RESID 270 (N): CB 39.845 39.845 39.990 -0.145 RESID 270 (N): H 6.631 6.631 8.486 -1.855 RESID 271 (I): N 122.532 122.532 124.586 -2.054 RESID 271 (I): HA 4.417 4.417 4.098 0.319 RESID 271 (I): CA 63.348 63.348 61.819 1.529 RESID 271 (I): CB 38.198 38.198 35.874 2.324 RESID 271 (I): H 8.565 8.565 8.817 -0.252 RESID 272 (N): HA 4.527 4.527 4.954 -0.427 RESID 272 (N): C 176.259 176.259 174.945 1.314 RESID 272 (N): CA 53.225 53.225 53.185 0.040 RESID 272 (N): CB 37.565 37.565 40.964 -3.399 RESID 273 (G): N 107.043 107.043 109.181 -2.138 RESID 273 (G): C 173.216 173.216 172.302 0.914 RESID 273 (G): CA 45.299 45.299 45.503 -0.204 RESID 273 (G): H 8.086 8.086 7.962 0.124 RESID 274 (Q): N 120.624 120.624 119.420 1.204 RESID 274 (Q): HA 4.551 4.551 4.779 -0.228 RESID 274 (Q): C 175.039 175.039 175.041 -0.002 RESID 274 (Q): CA 54.556 54.556 53.853 0.702 RESID 274 (Q): CB 33.698 33.698 30.014 3.684 RESID 274 (Q): H 8.045 8.045 7.788 0.257 RESID 275 (W): N 125.596 125.596 124.065 1.531 RESID 275 (W): HA 4.588 4.588 4.854 -0.266 RESID 275 (W): C 172.832 172.832 175.914 -3.082 RESID 275 (W): CA 55.296 55.296 53.310 1.986 RESID 275 (W): CB 31.393 31.393 31.408 -0.015 RESID 275 (W): H 8.484 8.484 8.517 -0.033 RESID 276 (E): N 119.012 119.012 120.669 -1.657 RESID 276 (E): HA 5.190 5.190 4.775 0.415 RESID 276 (E): C 176.553 176.553 176.202 0.351 RESID 276 (E): CA 54.288 54.288 56.056 -1.768 RESID 276 (E): CB 32.851 32.851 30.922 1.929 RESID 276 (E): H 8.643 8.643 9.023 -0.380 RESID 277 (G): N 111.364 111.364 111.646 -0.282 RESID 277 (G): C 170.707 170.707 172.413 -1.706 RESID 277 (G): CA 46.723 46.723 44.354 2.369 RESID 277 (G): H 9.072 9.072 8.250 0.822 RESID 278 (E): N 117.733 117.733 122.657 -4.924 RESID 278 (E): HA 5.748 5.748 5.183 0.565 RESID 278 (E): C 176.051 176.051 175.538 0.513 RESID 278 (E): CA 53.620 53.620 55.455 -1.835 RESID 278 (E): CB 33.742 33.742 31.616 2.126 RESID 278 (E): H 8.810 8.810 8.232 0.578 RESID 279 (V): N 123.834 123.834 123.370 0.464 RESID 279 (V): HA 4.404 4.404 4.372 0.032 RESID 279 (V): C 175.289 175.289 175.747 -0.458 RESID 279 (V): CA 61.166 61.166 60.620 0.546 RESID 279 (V): CB 34.123 34.123 35.341 -1.218 RESID 279 (V): H 8.887 8.887 8.997 -0.110 RESID 280 (N): N 126.025 126.025 124.296 1.729 RESID 280 (N): HA 4.435 4.435 4.405 0.030 RESID 280 (N): C 175.205 175.205 175.538 -0.333 RESID 280 (N): CA 45.615 45.615 53.996 -8.381 RESID 280 (N): CB 37.386 37.386 37.966 -0.580 RESID 280 (N): H 9.322 9.322 9.299 0.023 RESID 281 (G): N 104.588 104.588 103.482 1.106 RESID 281 (G): C 173.944 173.944 173.656 0.288 RESID 281 (G): CA 45.224 45.224 44.994 0.230 RESID 281 (G): H 8.768 8.768 8.323 0.445 RESID 282 (R): N 122.567 122.567 122.091 0.476 RESID 282 (R): HA 4.559 4.559 4.563 -0.004 RESID 282 (R): C 174.350 174.350 174.703 -0.353 RESID 282 (R): CA 54.933 54.933 54.774 0.159 RESID 282 (R): CB 31.765 31.765 32.089 -0.324 RESID 282 (R): H 8.149 8.149 7.953 0.196 RESID 283 (K): N 121.565 121.565 126.567 -5.002 RESID 283 (K): HA 5.584 5.584 5.379 0.205 RESID 283 (K): CA 54.143 54.143 55.425 -1.282 RESID 283 (K): CB 36.040 36.040 34.192 1.848 RESID 283 (K): H 8.424 8.424 8.776 -0.352 RESID 284 (G): C 173.006 173.006 172.416 0.590 RESID 284 (G): CA 45.886 45.886 44.589 1.297 RESID 285 (L): N 119.673 119.673 121.229 -1.556 RESID 285 (L): HA 5.718 5.718 5.696 0.022 RESID 285 (L): C 178.657 178.657 176.655 2.002 RESID 285 (L): CA 53.656 53.656 53.905 -0.249 RESID 285 (L): CB 44.813 44.813 43.583 1.230 RESID 285 (L): H 8.734 8.734 8.552 0.182 RESID 286 (F): N 118.785 118.785 119.227 -0.442 RESID 286 (F): HA 4.521 4.521 5.008 -0.487 RESID 286 (F): CA 57.592 57.592 54.735 2.857 RESID 286 (F): CB 40.669 40.669 39.909 0.760 RESID 286 (F): H 9.120 9.120 8.221 0.899 RESID 287 (P): HA 4.385 4.385 4.999 -0.614 RESID 287 (P): CA 62.814 62.814 61.499 1.315 RESID 287 (P): CB 32.133 32.133 32.388 -0.255 RESID 288 (F): C 174.837 174.837 176.603 -1.766 RESID 288 (F): CA 59.020 59.020 59.658 -0.638 RESID 288 (F): CB 34.987 34.987 37.262 -2.275 RESID 289 (T): N 107.865 107.865 109.377 -1.512 RESID 289 (T): HA 3.589 3.589 3.893 -0.304 RESID 289 (T): C 176.125 176.125 175.103 1.022 RESID 289 (T): CA 62.243 62.243 63.678 -1.435 RESID 289 (T): CB 69.365 69.365 68.087 1.278 RESID 289 (T): H 6.453 6.453 7.590 -1.137 RESID 290 (H): N 119.462 119.462 118.421 1.041 RESID 290 (H): HA 4.196 4.196 4.796 -0.600 RESID 290 (H): C 175.165 175.165 173.637 1.528 RESID 290 (H): CA 57.635 57.635 56.078 1.557 RESID 290 (H): CB 29.840 29.840 31.567 -1.727 RESID 290 (H): H 7.835 7.835 7.773 0.062 RESID 291 (V): N 110.050 110.050 113.307 -3.257 RESID 291 (V): HA 5.445 5.445 4.858 0.587 RESID 291 (V): C 173.386 173.386 174.473 -1.087 RESID 291 (V): CA 57.794 57.794 59.187 -1.393 RESID 291 (V): CB 35.784 35.784 34.694 1.090 RESID 291 (V): H 7.562 7.562 7.462 0.100 RESID 292 (K): N 119.445 119.445 122.622 -3.177 RESID 292 (K): HA 4.857 4.857 4.825 0.032 RESID 292 (K): C 176.512 176.512 175.628 0.884 RESID 292 (K): CA 54.647 54.647 54.344 0.303 RESID 292 (K): CB 35.665 35.665 33.976 1.689 RESID 292 (K): H 8.753 8.753 8.472 0.281 RESID 293 (I): N 128.707 128.707 128.424 0.283 RESID 293 (I): HA 4.509 4.509 4.641 -0.132 RESID 293 (I): C 175.666 175.666 175.849 -0.183 RESID 293 (I): CA 62.563 62.563 62.195 0.368 RESID 293 (I): CB 38.076 38.076 39.162 -1.086 RESID 293 (I): H 9.107 9.107 8.900 0.207 RESID 294 (F): N 126.638 126.638 125.875 0.763 RESID 294 (F): HA 4.898 4.898 4.842 0.056 RESID 294 (F): C 175.838 175.838 172.838 3.000 RESID 294 (F): CA 56.335 56.335 56.546 -0.211 RESID 294 (F): CB 41.196 41.196 40.681 0.515 RESID 294 (F): H 8.716 8.716 8.985 -0.269 RESID 295 (D): N 122.961 122.961 120.491 2.470 RESID 295 (D): HA 5.003 5.003 4.810 0.193 RESID 295 (D): CA 50.602 50.602 50.787 -0.185 RESID 295 (D): CB 40.754 40.754 42.010 -1.256 RESID 295 (D): H 8.418 8.418 8.618 -0.200 RESID 296 (P): HA 4.524 4.524 4.501 0.023 RESID 296 (P): C 176.807 176.807 176.775 0.032 RESID 296 (P): CA 62.987 62.987 63.438 -0.451 RESID 296 (P): CB 32.033 32.033 31.708 0.325 RESID 297 (Q): N 120.729 120.729 116.470 4.259 RESID 297 (Q): HA 4.274 4.274 4.268 0.006 RESID 297 (Q): CA 56.427 56.427 55.843 0.584 RESID 297 (Q): CB 28.819 28.819 29.227 -0.408 RESID 297 (Q): H 8.551 8.551 8.067 0.484 RESID 299 (P): C 176.936 176.936 175.638 1.298 RESID 299 (P): CA 63.406 63.406 63.049 0.357 RESID 299 (P): CB 31.421 31.421 31.125 0.296 RESID 300 (D): N 119.609 119.609 120.922 -1.313 RESID 300 (D): C 176.344 176.344 177.259 -0.915 RESID 300 (D): CA 54.178 54.178 55.523 -1.345 RESID 300 (D): CB 40.661 40.661 40.145 0.516 RESID 300 (D): H 8.239 8.239 7.870 0.369 RESID 301 (E): N 120.462 120.462 120.264 0.198 RESID 301 (E): CA 56.188 56.188 57.104 -0.916 RESID 301 (E): CB 29.507 29.507 30.494 -0.987 RESID 301 (E): H 8.084 8.084 8.354 -0.270 N HA C CA CB H RESID 3 (S): ----- 0.179 -0.369 -0.917 0.503 ----- RESID 4 (A): 1.748 -0.099 ----- 0.232 1.074 0.378 RESID 5 (R): -3.344 -0.055 0.647 0.527 0.315 0.640 RESID 6 (F): -2.434 -0.054 -2.537 1.243 -0.570 0.051 RESID 7 (D): -0.986 0.086 ----- -1.839 -0.691 0.269 RESID 8 (S): ----- -0.402 -0.853 1.388 -0.898 ----- RESID 9 (S): 1.482 -0.199 0.678 1.532 0.728 0.645 RESID 10 (D): -2.033 0.080 -1.946 -1.325 -1.391 -0.398 RESID 11 (R): -0.663 -0.474 0.330 -1.505 13.145 -0.076 RESID 12 (S): -0.257 0.476 1.061 0.779 0.591 -0.257 RESID 13 (A): -0.191 -0.459 0.652 0.030 -0.475 -0.160 RESID 14 (W): -5.159 0.080 -0.296 -0.158 1.639 -0.576 RESID 15 (Y): -1.793 0.427 0.273 -1.501 -2.460 0.313 RESID 16 (M): -0.137 0.011 ----- -0.026 9.158 0.298 RESID 17 (G): ----- ----- ----- 0.283 ----- ----- RESID 18 (P): ----- 0.262 0.189 0.227 -1.244 ----- RESID 19 (V): 1.727 -0.389 1.267 1.712 -2.612 0.060 RESID 20 (S): 7.011 -0.483 ----- 2.117 1.143 0.537 RESID 21 (R): 1.877 -0.580 -0.112 -0.445 0.171 0.455 RESID 22 (Q): -1.821 -0.025 ----- -0.517 1.157 -0.303 RESID 23 (E): 2.849 -0.029 0.297 -0.221 3.112 -0.536 RESID 24 (A): 0.583 -0.172 -0.815 0.131 -0.428 0.408 RESID 25 (Q): -1.576 -0.167 -0.994 1.249 0.750 0.162 RESID 26 (T): 1.047 -0.257 0.051 2.035 -0.032 0.020 RESID 27 (R): 1.208 -0.203 0.858 0.351 -0.509 0.213 RESID 28 (L): -1.418 -0.204 1.054 1.379 1.630 0.277 RESID 29 (Q): 1.591 -0.254 1.357 0.592 -0.686 0.659 RESID 30 (G): 1.872 ----- 0.507 -0.138 ----- 0.757 RESID 31 (Q): -1.299 0.104 0.210 -1.344 0.371 0.158 RESID 32 (R): 2.450 -0.281 -0.794 0.201 -0.062 0.271 RESID 33 (H): -3.353 0.239 1.377 -1.302 -1.149 -1.150 RESID 34 (G): -2.401 ----- 3.040 1.053 ----- 0.218 RESID 35 (M): 1.699 -0.079 0.048 0.019 -1.269 0.684 RESID 36 (F): 1.343 0.205 -0.797 0.963 2.639 0.524 RESID 37 (L): -1.470 -0.647 -0.887 0.915 -0.859 0.333 RESID 38 (V): -1.000 0.681 -1.733 -0.266 0.243 0.471 RESID 39 (R): -2.170 0.525 1.072 -0.580 2.048 1.131 RESID 40 (D): 2.122 -0.267 0.421 0.761 -1.391 -0.048 RESID 41 (S): -6.931 0.063 ----- -1.371 -0.027 -0.724 RESID 42 (S): 3.771 -0.047 ----- 0.813 0.642 1.418 RESID 43 (T): ----- -0.069 ----- 0.018 0.103 ----- RESID 44 (C): ----- 0.166 ----- -4.444 11.967 ----- RESID 45 (P): ----- -0.235 0.683 -0.574 0.195 ----- RESID 46 (G): 0.618 ----- 0.480 0.279 ----- 0.222 RESID 47 (D): -1.700 0.621 1.361 -1.511 -0.184 0.225 RESID 48 (Y): 2.874 0.055 -1.879 0.545 0.457 -0.098 RESID 49 (V): -0.765 0.216 -0.217 -0.578 1.475 0.927 RESID 50 (L): -1.832 -0.023 -0.272 -0.197 1.652 0.085 RESID 51 (S): 2.331 0.662 -0.384 1.573 1.162 0.237 RESID 52 (V): -5.009 0.414 0.140 -1.519 1.994 -0.097 RESID 53 (S): -0.921 0.171 1.017 -0.241 -0.724 -0.359 RESID 54 (E): 4.920 -0.136 0.502 1.491 -1.452 0.844 RESID 55 (N): 8.166 0.164 -0.217 1.110 0.693 0.813 RESID 56 (S): 3.387 0.084 -0.534 -0.056 -0.270 2.343 RESID 57 (R): 2.162 0.828 0.775 -1.233 0.962 0.036 RESID 58 (V): -1.296 0.423 -0.527 -0.652 3.698 -0.060 RESID 59 (S): 0.164 0.184 -1.126 -1.379 2.636 0.240 RESID 60 (H): -4.556 0.285 0.339 -0.602 2.934 -0.356 RESID 61 (Y): -0.741 -0.107 ----- 0.296 1.418 0.072 RESID 62 (I): ----- -0.028 -0.699 0.112 -0.638 ----- RESID 63 (I): -0.004 0.085 1.113 -0.353 0.799 0.285 RESID 64 (N): -3.804 -0.656 0.557 0.938 1.094 0.468 RESID 65 (S): 1.406 -0.206 -0.170 0.612 -0.508 0.197 RESID 66 (L): -1.268 0.253 ----- -0.416 0.422 -0.507 RESID 68 (N): ----- -0.242 -0.373 0.345 -1.151 ----- RESID 69 (R): -3.337 0.082 ----- 0.302 -0.286 0.002 RESID 70 (R): -0.158 -0.335 0.914 1.889 -2.909 -0.587 RESID 71 (F): -2.058 -0.299 -0.752 1.204 1.488 0.466 RESID 72 (K): -3.310 0.405 -1.158 -0.336 1.987 0.522 RESID 73 (I): -4.801 -0.387 -0.169 -0.762 1.515 0.210 RESID 74 (G): -0.304 ----- -0.454 1.809 ----- 0.537 RESID 75 (D): 7.866 0.491 0.528 -2.388 0.745 -0.120 RESID 76 (Q): -0.898 ----- -1.408 -1.061 2.140 0.409 RESID 77 (E): -2.903 ----- 0.407 -1.786 2.358 -0.644 RESID 78 (F): -6.434 -0.078 -0.769 0.546 4.378 0.989 RESID 79 (D): 0.370 -0.059 -1.440 -0.618 0.662 0.471 RESID 80 (H): -4.282 -0.203 -1.342 -0.671 1.153 -0.229 RESID 81 (L): -0.271 -0.307 ----- -1.712 -0.420 -0.276 RESID 82 (P): ----- -0.499 -1.267 2.530 -0.056 ----- RESID 83 (A): 4.172 -0.347 0.807 0.781 -0.673 0.747 RESID 84 (L): 4.939 -1.276 -0.661 0.887 1.599 -0.546 RESID 85 (L): -1.723 -0.328 -0.419 -0.466 0.301 -0.185 RESID 86 (E): -3.005 -0.414 2.046 0.347 0.353 0.446 RESID 87 (F): 1.441 0.011 1.932 1.488 0.943 0.338 RESID 88 (Y): -2.613 0.766 -2.472 1.541 -1.090 -0.471 RESID 89 (K): 0.677 0.469 1.397 0.678 1.951 -0.301 RESID 90 (I): 0.947 -0.012 -0.945 0.061 2.076 -0.522 RESID 91 (H): -1.047 -0.051 -1.827 -0.746 -2.694 0.204 RESID 92 (Y): 1.880 -0.207 1.768 0.323 3.577 0.571 RESID 93 (L): 5.401 -0.048 -1.389 -0.144 -2.620 -0.797 RESID 94 (D): 3.341 0.299 0.371 1.902 0.848 0.851 RESID 95 (T): -7.311 -0.231 0.141 -1.724 2.021 0.479 RESID 96 (T): 2.194 0.529 -1.292 -1.333 1.492 0.376 RESID 97 (T): 3.841 1.249 2.848 -2.486 2.478 -0.474 RESID 98 (L): -4.774 -0.157 1.076 4.692 -0.525 0.480 RESID 99 (I): -0.381 -0.106 -0.555 1.403 0.563 0.926 RESID 100 (E): -3.479 ----- ----- -0.481 -1.918 -0.606 RESID 101 (P): ----- 0.983 0.152 -8.757 -0.853 ----- RESID 102 (A): 4.756 0.090 ----- 0.256 -0.471 0.246 RESID 103 (P): ----- -0.066 ----- -0.761 0.712 ----- RESID 104 (R): ----- -0.200 ----- -0.098 ----- ----- RESID 106 (P): ----- ----- -1.471 -5.472 -0.859 ----- RESID 107 (S): 2.870 ----- ----- 3.666 0.011 -0.530 RESID 109 (P): ----- ----- -1.052 0.698 -1.527 ----- RESID 110 (M): 3.312 ----- -0.872 -1.201 0.496 0.089 RESID 111 (G): 2.512 ----- 3.625 0.192 ----- 0.034 RESID 112 (S): -2.219 ----- ----- -1.710 -1.756 0.174 RESID 113 (V): ----- ----- 0.245 ----- ----- ----- RESID 114 (S): 3.619 ----- -1.872 -1.167 -0.114 0.037 RESID 115 (A): 2.842 ----- ----- -1.389 0.523 0.172 RESID 119 (P): ----- ----- 0.780 ----- ----- ----- RESID 120 (T): -4.237 ----- 0.569 -0.669 0.362 -0.361 RESID 121 (A): 2.356 ----- ----- -0.878 0.789 -0.001 RESID 122 (E): ----- ----- 0.530 ----- ----- ----- RESID 123 (D): -0.320 ----- 0.821 0.248 0.604 -0.487 RESID 124 (N): 3.817 ----- 1.156 -0.109 -1.385 0.760 RESID 125 (L): 1.606 ----- 0.156 -0.798 1.867 -0.882 RESID 126 (E): 3.713 ----- 0.178 -1.771 -0.216 0.234 RESID 127 (Y): 2.597 ----- 2.235 -0.508 1.896 0.473 RESID 128 (V): -12.978 ----- -1.072 -2.682 0.314 0.187 RESID 129 (R): -5.998 ----- 0.731 -1.533 0.177 0.957 RESID 130 (T): 2.469 ----- ----- 0.036 -1.189 0.381 RESID 131 (L): 0.262 ----- -1.094 0.294 0.424 0.964 RESID 132 (Y): -6.383 ----- -1.592 -4.929 2.502 -0.388 RESID 133 (D): -1.260 ----- 1.318 -0.918 1.287 0.092 RESID 134 (F): -2.890 ----- ----- -2.159 -0.520 1.582 RESID 136 (G): ----- ----- -3.185 ----- ----- ----- RESID 137 (N): 4.042 ----- 0.666 -9.574 ----- 1.233 RESID 138 (D): 2.474 ----- 2.013 0.373 ----- 0.060 RESID 139 (A): 2.559 ----- -0.697 0.181 -1.458 -0.000 RESID 140 (E): -2.502 ----- 1.407 -1.430 -1.770 0.124 RESID 141 (D): 3.061 ----- 1.021 1.375 -1.571 -0.186 RESID 142 (L): 0.750 ----- ----- -2.348 -1.208 1.117 RESID 143 (P): ----- ----- 2.184 ----- ----- ----- RESID 144 (F): -6.511 ----- 0.350 0.844 -1.110 1.070 RESID 145 (K): 2.627 ----- -0.521 -0.802 -1.525 0.903 RESID 146 (K): 3.264 ----- ----- 1.339 0.566 0.287 RESID 147 (G): ----- ----- 1.224 ----- ----- ----- RESID 148 (E): 1.086 ----- 0.112 2.292 -0.948 0.165 RESID 149 (I): -2.271 ----- 1.688 -2.089 -1.648 -0.294 RESID 150 (L): 2.179 ----- ----- -0.860 -1.248 -0.129 RESID 151 (V): ----- ----- -0.042 ----- ----- ----- RESID 152 (I): -3.875 ----- ----- -2.237 -0.902 0.340 RESID 153 (I): -4.305 ----- 0.955 ----- ----- ----- RESID 154 (E): -2.175 ----- -0.515 0.480 0.680 -0.337 RESID 155 (K): -3.225 ----- ----- 0.329 -0.141 -0.253 RESID 157 (E): ----- ----- -0.875 -0.777 0.188 ----- RESID 158 (E): -0.798 ----- 2.316 0.870 -0.236 -0.161 RESID 159 (Q): -6.386 ----- 0.127 -2.139 -1.035 0.459 RESID 160 (W): 2.069 ----- -1.205 -0.077 -0.979 -0.775 RESID 161 (W): -0.357 ----- -0.824 -3.301 0.236 -0.970 RESID 162 (S): -4.439 ----- 1.010 -1.496 0.795 -0.590 RESID 163 (A): 2.249 ----- ----- 0.080 3.436 0.385 RESID 164 (R): -4.546 ----- -0.037 -1.350 3.835 0.085 RESID 165 (N): 1.077 ----- 1.730 -4.112 -0.067 -0.293 RESID 166 (K): -3.378 ----- -0.146 0.054 -1.440 -0.221 RESID 167 (D): 1.026 ----- -0.040 -0.604 -0.199 -0.716 RESID 168 (G): -1.024 ----- 0.640 -0.378 ----- 0.008 RESID 169 (R): 4.228 ----- ----- 1.587 -3.579 0.299 RESID 170 (V): ----- ----- 2.923 ----- ----- ----- RESID 171 (G): -1.590 ----- -1.767 0.523 ----- 0.550 RESID 172 (M): -3.661 ----- 1.284 -1.748 -1.897 0.420 RESID 173 (I): -6.074 ----- ----- -1.360 0.686 0.160 RESID 174 (P): ----- ----- -0.733 4.636 -1.680 ----- RESID 175 (V): 3.843 ----- ----- -7.752 ----- -0.951 RESID 176 (P): ----- ----- 0.034 ----- ----- ----- RESID 177 (Y): -1.177 ----- 0.628 -0.503 -2.395 0.359 RESID 178 (V): -2.009 ----- -1.659 -0.802 -1.088 0.253 RESID 179 (E): -1.133 ----- -0.373 -1.395 3.277 0.153 RESID 180 (K): 4.098 ----- -0.386 1.262 -0.350 0.761 RESID 181 (L): -0.370 ----- -1.542 -2.604 -1.044 -0.137 RESID 182 (V): 4.597 ----- 1.038 -1.348 1.753 0.190 RESID 183 (R): 0.057 ----- ----- 2.797 -2.296 0.441 RESID 184 (S): ----- ----- -0.350 ----- ----- ----- RESID 185 (S): -2.874 ----- ----- 1.369 6.636 -0.113 RESID 190 (H): ----- ----- 1.598 -1.684 3.600 ----- RESID 191 (G): 0.620 ----- -1.698 0.360 ----- 0.256 RESID 192 (N): 1.025 -0.007 0.514 4.221 ----- -0.769 RESID 193 (R): 4.152 ----- ----- ----- ----- 0.572 RESID 197 (S): ----- -0.175 -0.465 -0.503 -0.174 ----- RESID 198 (Y): 0.104 0.178 -0.697 -1.578 -0.276 0.304 RESID 199 (G): 3.201 ----- 0.326 -0.069 ----- 0.245 RESID 200 (I): 2.107 ----- ----- 0.527 -1.501 -0.141 RESID 201 (P): ----- ----- 0.769 -9.391 -1.808 ----- RESID 202 (E): -0.228 ----- ----- 7.919 -0.317 0.355 RESID 203 (P): ----- ----- ----- -0.234 -1.115 ----- RESID 204 (A): 1.418 -0.140 ----- 0.529 -1.614 0.754 RESID 205 (H): -0.586 ----- -1.311 ----- ----- -0.208 RESID 206 (A): 2.975 -0.255 ----- -11.440 -0.994 -0.238 RESID 207 (Y): 0.676 -0.139 ----- -5.782 2.029 -0.328 RESID 208 (A): ----- -0.265 1.596 0.408 -1.556 ----- RESID 209 (Q): -1.371 ----- ----- 8.076 2.891 -0.348 RESID 210 (P): ----- 0.082 ----- -1.091 ----- ----- RESID 211 (Q): ----- -0.102 ----- 0.346 0.055 ----- RESID 212 (T): ----- ----- 2.047 ----- 0.249 ----- RESID 213 (T): -11.115 ----- ----- -1.683 0.054 0.404 RESID 214 (T): -1.471 ----- ----- -4.120 1.193 -0.065 RESID 215 (P): ----- -0.211 -0.593 0.699 0.274 ----- RESID 216 (L): -4.914 ----- ----- -0.534 0.150 -0.074 RESID 217 (P): ----- -0.154 0.337 0.795 -0.299 ----- RESID 218 (A): 1.085 -0.075 -0.042 0.628 0.345 0.473 RESID 219 (V): -1.765 0.011 ----- -0.291 2.103 0.399 RESID 220 (S): -4.494 -0.113 ----- 0.005 0.024 0.252 RESID 221 (G): -3.986 ----- 0.310 0.767 ----- -0.282 RESID 222 (S): -3.498 0.117 ----- 0.825 0.199 0.352 RESID 223 (P): ----- -0.074 ----- 1.217 0.498 ----- RESID 224 (G): -3.065 ----- -0.002 -0.154 ----- 0.296 RESID 225 (A): -2.029 ----- 0.374 -0.560 1.011 -0.007 RESID 226 (A): 5.502 0.012 0.379 -0.369 1.743 -0.087 RESID 227 (I): 7.236 0.034 -0.514 -0.980 0.404 0.377 RESID 228 (T): -2.474 -0.339 ----- -2.828 0.985 -0.604 RESID 229 (P): ----- 0.022 ----- 0.084 2.014 ----- RESID 230 (L): -0.906 ----- ----- 0.869 -0.507 0.416 RESID 231 (P): ----- -0.130 0.865 0.373 1.288 ----- RESID 232 (S): 0.603 0.318 ----- -0.881 2.148 -0.144 RESID 233 (T): 2.339 0.246 2.994 -1.750 -0.237 0.391 RESID 234 (Q): 4.762 0.678 1.607 -0.783 1.997 -0.185 RESID 235 (N): 2.490 0.093 -0.682 0.428 0.120 0.072 RESID 236 (G): 0.891 ----- ----- -0.400 ----- 0.171 RESID 237 (P): ----- 0.092 0.258 0.198 -4.384 ----- RESID 238 (V): -0.411 0.159 -1.193 -0.609 6.195 0.013 RESID 239 (F): -0.055 0.714 -0.110 0.548 0.074 0.448 RESID 240 (A): -4.344 -0.514 -0.865 -0.870 0.331 0.794 RESID 241 (K): -0.133 -0.121 0.487 -0.626 0.031 0.179 RESID 242 (A): -1.412 0.138 0.879 0.337 0.081 0.571 RESID 243 (I): -0.248 0.111 -1.357 -1.260 0.304 0.378 RESID 244 (Q): 1.334 -0.275 -1.719 0.685 -1.777 -0.216 RESID 245 (K): -0.258 -0.419 -1.189 -1.219 0.028 -0.253 RESID 246 (R): 1.613 -0.411 ----- 1.992 2.359 0.434 RESID 249 (C): ----- -0.173 ----- -0.485 4.701 ----- RESID 250 (A): ----- -0.162 ----- -0.281 -0.397 ----- RESID 251 (Y): -1.741 -0.050 -0.257 -1.247 -1.251 -0.558 RESID 252 (D): 0.881 -0.134 ----- -0.500 0.162 0.301 RESID 253 (K): 2.404 0.122 0.181 -1.375 ----- 0.339 RESID 254 (T): -2.425 0.295 -0.239 -0.861 1.383 0.141 RESID 255 (A): 0.953 -0.282 0.030 0.258 0.269 0.019 RESID 256 (L): 0.036 -0.116 0.321 -0.574 1.224 0.861 RESID 257 (A): 0.459 -0.211 0.028 -0.488 0.287 0.115 RESID 258 (L): -6.887 0.232 ----- -0.621 2.104 -0.119 RESID 259 (E): -1.074 0.037 0.163 -1.396 ----- 0.328 RESID 260 (V): 1.207 -1.333 0.920 1.711 -0.734 0.527 RESID 261 (G): -0.939 ----- 2.498 -0.607 ----- -0.181 RESID 262 (D): 0.512 -0.498 0.025 2.265 -0.437 0.368 RESID 263 (I): -2.692 0.448 -1.081 -0.915 -0.647 -0.247 RESID 264 (V): -0.564 0.155 0.725 -2.395 2.541 0.293 RESID 265 (K): -2.302 0.229 0.660 0.016 0.840 0.079 RESID 266 (V): 2.034 -0.051 1.260 2.285 -3.154 1.395 RESID 267 (T): -1.384 -0.132 1.028 -0.491 -1.272 0.767 RESID 268 (R): -1.804 -0.299 ----- 1.129 0.312 -0.040 RESID 269 (M): -0.186 ----- -0.430 ----- ----- -0.011 RESID 270 (N): -3.869 -0.281 -3.253 0.753 -0.145 -1.855 RESID 271 (I): -2.054 0.319 ----- 1.529 2.324 -0.252 RESID 272 (N): ----- -0.427 1.314 0.040 -3.399 ----- RESID 273 (G): -2.138 ----- 0.914 -0.204 ----- 0.124 RESID 274 (Q): 1.204 -0.228 -0.002 0.702 3.684 0.257 RESID 275 (W): 1.531 -0.266 -3.082 1.986 -0.015 -0.033 RESID 276 (E): -1.657 0.415 0.351 -1.768 1.929 -0.380 RESID 277 (G): -0.282 ----- -1.706 2.369 ----- 0.822 RESID 278 (E): -4.924 0.565 0.513 -1.835 2.126 0.578 RESID 279 (V): 0.464 0.032 -0.458 0.546 -1.218 -0.110 RESID 280 (N): 1.729 0.030 -0.333 -8.381 -0.580 0.023 RESID 281 (G): 1.106 ----- 0.288 0.230 ----- 0.445 RESID 282 (R): 0.476 -0.004 -0.353 0.159 -0.324 0.196 RESID 283 (K): -5.002 0.205 ----- -1.282 1.848 -0.352 RESID 284 (G): ----- ----- 0.590 1.297 ----- ----- RESID 285 (L): -1.556 0.022 2.002 -0.249 1.230 0.182 RESID 286 (F): -0.442 -0.487 ----- 2.857 0.760 0.899 RESID 287 (P): ----- -0.614 ----- 1.315 -0.255 ----- RESID 288 (F): ----- ----- -1.766 -0.638 -2.275 ----- RESID 289 (T): -1.512 -0.304 1.022 -1.435 1.278 -1.137 RESID 290 (H): 1.041 -0.600 1.528 1.557 -1.727 0.062 RESID 291 (V): -3.257 0.587 -1.087 -1.393 1.090 0.100 RESID 292 (K): -3.177 0.032 0.884 0.303 1.689 0.281 RESID 293 (I): 0.283 -0.132 -0.183 0.368 -1.086 0.207 RESID 294 (F): 0.763 0.056 3.000 -0.211 0.515 -0.269 RESID 295 (D): 2.470 0.193 ----- -0.185 -1.256 -0.200 RESID 296 (P): ----- 0.023 0.032 -0.451 0.325 ----- RESID 297 (Q): 4.259 0.006 ----- 0.584 -0.408 0.484 RESID 299 (P): ----- ----- 1.298 0.357 0.296 ----- RESID 300 (D): -1.313 ----- -0.915 -1.345 0.516 0.369 RESID 301 (E): 0.198 ----- ----- -0.916 -0.987 -0.270 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 232 Average Difference: 0.305 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 198 Average Difference: -0.002 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 211 Average Difference: -0.100 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 2.119 ppm Count: 267 Average Difference: 0.312 +/- 2.100 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 242 Average Difference: -0.399 +/- 2.032 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 231 Average Difference: -0.142 +/- 0.507 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.656 -0.135 RESID 2 (S): CA 58.326 58.326 58.075 0.251 RESID 2 (S): CB 64.062 64.062 64.261 -0.199 RESID 3 (S): HA 4.465 4.465 4.295 0.170 RESID 3 (S): C 173.887 173.887 173.761 0.126 RESID 3 (S): CA 58.374 58.374 59.320 -0.946 RESID 3 (S): CB 63.920 63.920 63.477 0.443 RESID 4 (A): N 124.755 124.755 122.963 1.792 RESID 4 (A): HA 4.547 4.547 4.527 0.020 RESID 4 (A): CA 52.737 52.737 52.264 0.473 RESID 4 (A): CB 19.636 19.636 18.609 1.027 RESID 4 (A): H 8.244 8.244 7.929 0.315 RESID 5 (R): N 120.383 120.383 127.592 -7.209 RESID 5 (R): HA 4.524 4.524 4.677 -0.153 RESID 5 (R): C 175.611 175.611 174.346 1.265 RESID 5 (R): CA 56.082 56.082 55.922 0.160 RESID 5 (R): CB 30.695 30.695 31.856 -1.161 RESID 5 (R): H 8.727 8.727 8.334 0.393 RESID 6 (F): N 115.159 115.159 120.209 -5.050 RESID 6 (F): HA 4.786 4.786 4.804 -0.018 RESID 6 (F): C 172.076 172.076 173.442 -1.366 RESID 6 (F): CA 56.640 56.640 56.814 -0.174 RESID 6 (F): CB 40.378 40.378 40.807 -0.429 RESID 6 (F): H 7.536 7.536 8.084 -0.548 RESID 7 (D): N 121.846 121.846 124.262 -2.416 RESID 7 (D): HA 4.846 4.846 4.732 0.114 RESID 7 (D): CA 52.327 52.327 55.055 -2.728 RESID 7 (D): CB 41.298 41.298 41.358 -0.060 RESID 7 (D): H 9.062 9.062 8.807 0.255 RESID 8 (S): HA 3.950 3.950 4.343 -0.393 RESID 8 (S): C 174.705 174.705 175.970 -1.265 RESID 8 (S): CA 61.937 61.937 61.510 0.427 RESID 8 (S): CB 62.260 62.260 63.149 -0.889 RESID 9 (S): N 114.373 114.373 114.883 -0.510 RESID 9 (S): HA 4.529 4.529 4.569 -0.040 RESID 9 (S): C 175.089 175.089 173.255 1.834 RESID 9 (S): CA 59.851 59.851 58.484 1.367 RESID 9 (S): CB 64.246 64.246 63.219 1.026 RESID 9 (S): H 8.722 8.722 8.181 0.541 RESID 10 (D): N 121.818 121.818 120.724 1.094 RESID 10 (D): HA 4.730 4.730 4.858 -0.128 RESID 10 (D): C 174.455 174.455 176.288 -1.833 RESID 10 (D): CA 52.432 52.432 52.283 0.149 RESID 10 (D): CB 39.607 39.607 41.460 -1.853 RESID 10 (D): H 7.600 7.600 7.885 -0.285 RESID 11 (R): N 125.238 125.238 125.890 -0.652 RESID 11 (R): HA 1.936 1.936 2.612 -0.676 RESID 11 (R): C 176.916 176.916 177.221 -0.305 RESID 11 (R): CA 57.451 57.451 58.414 -0.963 RESID 11 (R): CB 43.014 43.014 29.962 13.052 RESID 11 (R): H 7.739 7.739 8.512 -0.773 RESID 12 (S): N 112.065 112.065 113.423 -1.358 RESID 12 (S): HA 4.695 4.695 4.224 0.471 RESID 12 (S): C 175.092 175.092 173.818 1.274 RESID 12 (S): CA 60.785 60.785 60.427 0.358 RESID 12 (S): CB 62.889 62.889 62.679 0.210 RESID 12 (S): H 7.888 7.888 8.061 -0.173 RESID 13 (A): N 122.249 122.249 121.647 0.602 RESID 13 (A): HA 4.216 4.216 4.322 -0.106 RESID 13 (A): C 178.069 178.069 176.788 1.281 RESID 13 (A): CA 53.562 53.562 53.224 0.339 RESID 13 (A): CB 19.339 19.339 19.978 -0.639 RESID 13 (A): H 7.418 7.418 7.548 -0.130 RESID 14 (W): N 107.433 107.433 111.931 -4.498 RESID 14 (W): HA 4.785 4.785 4.691 0.094 RESID 14 (W): C 175.286 175.286 175.365 -0.079 RESID 14 (W): CA 55.212 55.212 55.614 -0.402 RESID 14 (W): CB 32.776 32.776 31.022 1.754 RESID 14 (W): H 6.273 6.273 6.879 -0.606 RESID 15 (Y): N 122.315 122.315 124.945 -2.630 RESID 15 (Y): HA 5.436 5.436 5.045 0.391 RESID 15 (Y): C 175.325 175.325 175.216 0.109 RESID 15 (Y): CA 56.609 56.609 58.339 -1.730 RESID 15 (Y): CB 36.940 36.940 38.194 -1.254 RESID 15 (Y): H 8.221 8.221 7.953 0.268 RESID 16 (M): N 126.031 126.031 124.988 1.043 RESID 16 (M): HA 4.462 4.462 4.381 0.081 RESID 16 (M): CA 53.046 53.046 53.750 -0.704 RESID 16 (M): CB 41.114 41.114 32.289 8.825 RESID 16 (M): H 8.989 8.989 8.632 0.357 RESID 17 (G): CA 45.803 45.803 45.416 0.387 RESID 18 (P): HA 4.675 4.675 4.526 0.149 RESID 18 (P): C 175.943 175.943 175.341 0.602 RESID 18 (P): CA 63.647 63.647 63.562 0.085 RESID 18 (P): CB 29.276 29.276 30.929 -1.653 RESID 19 (V): N 126.159 126.159 124.166 1.993 RESID 19 (V): HA 4.011 4.011 4.141 -0.130 RESID 19 (V): C 175.812 175.812 175.062 0.750 RESID 19 (V): CA 62.355 62.355 61.482 0.873 RESID 19 (V): CB 33.468 33.468 33.733 -0.265 RESID 19 (V): H 7.851 7.851 7.918 -0.067 RESID 20 (S): N 123.950 123.950 110.562 13.388 RESID 20 (S): HA 4.453 4.453 4.206 0.247 RESID 20 (S): CA 57.631 57.631 57.886 -0.255 RESID 20 (S): CB 65.951 65.951 63.533 2.418 RESID 20 (S): H 8.800 8.800 8.071 0.729 RESID 21 (R): N 123.461 123.461 123.184 0.277 RESID 21 (R): HA 3.489 3.489 4.005 -0.516 RESID 21 (R): C 178.164 178.164 178.203 -0.039 RESID 21 (R): CA 60.025 60.025 60.170 -0.145 RESID 21 (R): CB 30.334 30.334 30.169 0.165 RESID 21 (R): H 9.307 9.307 8.388 0.919 RESID 22 (Q): N 116.591 116.591 118.107 -1.516 RESID 22 (Q): HA 4.008 4.008 4.041 -0.033 RESID 22 (Q): CA 59.095 59.095 58.963 0.132 RESID 22 (Q): CB 29.249 29.249 28.187 1.062 RESID 22 (Q): H 8.394 8.394 8.424 -0.030 RESID 23 (E): N 122.191 122.191 119.362 2.829 RESID 23 (E): HA 4.037 4.037 4.155 -0.118 RESID 23 (E): C 178.986 178.986 178.468 0.518 RESID 23 (E): CA 59.081 59.081 58.659 0.422 RESID 23 (E): CB 31.896 31.896 29.202 2.694 RESID 23 (E): H 8.106 8.106 7.513 0.593 RESID 24 (A): N 121.964 121.964 122.228 -0.264 RESID 24 (A): HA 3.762 3.762 3.938 -0.176 RESID 24 (A): C 178.653 178.653 179.631 -0.978 RESID 24 (A): CA 55.480 55.480 55.432 0.048 RESID 24 (A): CB 18.049 18.049 18.675 -0.626 RESID 24 (A): H 8.732 8.732 8.422 0.310 RESID 25 (Q): N 116.229 116.229 115.221 1.008 RESID 25 (Q): HA 3.950 3.950 4.091 -0.141 RESID 25 (Q): C 177.442 177.442 177.289 0.153 RESID 25 (Q): CA 59.651 59.651 58.223 1.428 RESID 25 (Q): CB 29.308 29.308 28.520 0.788 RESID 25 (Q): H 8.391 8.391 8.149 0.242 RESID 26 (T): N 115.105 115.105 114.099 1.006 RESID 26 (T): HA 3.920 3.920 4.183 -0.263 RESID 26 (T): C 176.835 176.835 176.651 0.184 RESID 26 (T): CA 66.335 66.335 64.212 2.123 RESID 26 (T): CB 68.876 68.876 68.987 -0.111 RESID 26 (T): H 8.223 8.223 7.531 0.692 RESID 27 (R): N 119.096 119.096 119.050 0.046 RESID 27 (R): HA 4.047 4.047 4.326 -0.279 RESID 27 (R): C 177.245 177.245 176.483 0.762 RESID 27 (R): CA 58.528 58.528 57.824 0.704 RESID 27 (R): CB 30.184 30.184 30.166 0.018 RESID 27 (R): H 8.093 8.093 7.779 0.314 RESID 28 (L): N 114.602 114.602 117.847 -3.245 RESID 28 (L): HA 4.325 4.325 4.532 -0.207 RESID 28 (L): C 177.197 177.197 175.860 1.337 RESID 28 (L): CA 55.143 55.143 53.195 1.948 RESID 28 (L): CB 44.902 44.902 42.799 2.103 RESID 28 (L): H 7.438 7.438 7.281 0.157 RESID 29 (Q): N 121.312 121.312 120.706 0.606 RESID 29 (Q): HA 3.856 3.856 4.144 -0.288 RESID 29 (Q): C 178.048 178.048 177.054 0.994 RESID 29 (Q): CA 57.691 57.691 55.600 2.091 RESID 29 (Q): CB 27.293 27.293 26.905 0.388 RESID 29 (Q): H 8.250 8.250 7.428 0.822 RESID 30 (G): N 116.768 116.768 114.792 1.976 RESID 30 (G): C 174.914 174.914 174.096 0.818 RESID 30 (G): CA 45.491 45.491 45.453 0.038 RESID 30 (G): H 9.135 9.135 8.618 0.517 RESID 31 (Q): N 117.979 117.979 120.016 -2.037 RESID 31 (Q): HA 4.329 4.329 3.806 0.523 RESID 31 (Q): C 177.174 177.174 175.579 1.595 RESID 31 (Q): CA 53.910 53.910 57.711 -3.801 RESID 31 (Q): CB 29.574 29.574 27.296 2.278 RESID 31 (Q): H 7.695 7.695 8.324 -0.629 RESID 32 (R): N 123.918 123.918 119.768 4.150 RESID 32 (R): HA 3.940 3.940 4.277 -0.337 RESID 32 (R): C 175.810 175.810 175.441 0.369 RESID 32 (R): CA 56.770 56.770 55.378 1.392 RESID 32 (R): CB 30.074 30.074 31.585 -1.511 RESID 32 (R): H 8.955 8.955 8.373 0.582 RESID 33 (H): N 122.248 122.248 116.966 5.282 RESID 33 (H): HA 4.627 4.627 4.357 0.270 RESID 33 (H): C 177.089 177.089 175.392 1.697 RESID 33 (H): CA 55.858 55.858 56.736 -0.878 RESID 33 (H): CB 28.648 28.648 29.045 -0.397 RESID 33 (H): H 8.302 8.302 7.545 0.757 RESID 34 (G): N 109.518 109.518 104.807 4.711 RESID 34 (G): C 176.730 176.730 173.720 3.010 RESID 34 (G): CA 45.967 45.967 45.443 0.524 RESID 34 (G): H 9.496 9.496 9.182 0.314 RESID 35 (M): N 125.193 125.193 119.892 5.301 RESID 35 (M): HA 5.750 5.750 5.935 -0.185 RESID 35 (M): C 174.388 174.388 174.852 -0.464 RESID 35 (M): CA 55.762 55.762 54.625 1.137 RESID 35 (M): CB 32.706 32.706 35.666 -2.960 RESID 35 (M): H 8.359 8.359 7.411 0.948 RESID 36 (F): N 123.311 123.311 116.927 6.384 RESID 36 (F): HA 5.985 5.985 5.765 0.220 RESID 36 (F): C 172.140 172.140 172.789 -0.649 RESID 36 (F): CA 55.755 55.755 55.401 0.354 RESID 36 (F): CB 45.197 45.197 42.766 2.431 RESID 36 (F): H 8.261 8.261 7.749 0.512 RESID 37 (L): N 114.652 114.652 115.343 -0.691 RESID 37 (L): HA 4.489 4.489 4.860 -0.371 RESID 37 (L): C 174.033 174.033 174.565 -0.532 RESID 37 (L): CA 55.382 55.382 54.747 0.635 RESID 37 (L): CB 44.791 44.791 45.678 -0.887 RESID 37 (L): H 9.292 9.292 9.197 0.095 RESID 38 (V): N 121.009 121.009 122.331 -1.322 RESID 38 (V): HA 5.504 5.504 5.009 0.495 RESID 38 (V): C 173.581 173.581 175.166 -1.585 RESID 38 (V): CA 61.316 61.316 61.684 -0.368 RESID 38 (V): CB 33.302 33.302 33.304 -0.002 RESID 38 (V): H 8.991 8.991 8.578 0.413 RESID 39 (R): N 124.863 124.863 128.087 -3.224 RESID 39 (R): HA 5.444 5.444 4.849 0.595 RESID 39 (R): C 175.772 175.772 174.527 1.245 RESID 39 (R): CA 52.558 52.558 53.129 -0.571 RESID 39 (R): CB 34.980 34.980 33.152 1.828 RESID 39 (R): H 9.569 9.569 8.245 1.324 RESID 40 (D): N 122.330 122.330 121.702 0.628 RESID 40 (D): HA 4.785 4.785 4.786 -0.001 RESID 40 (D): C 176.332 176.332 176.056 0.276 RESID 40 (D): CA 55.334 55.334 55.872 -0.538 RESID 40 (D): CB 40.650 40.650 41.159 -0.509 RESID 40 (D): H 8.413 8.413 8.187 0.226 RESID 41 (S): N 114.363 114.363 117.435 -3.072 RESID 41 (S): HA 4.506 4.506 4.420 0.086 RESID 41 (S): CA 57.525 57.525 58.886 -1.361 RESID 41 (S): CB 63.706 63.706 63.714 -0.008 RESID 41 (S): H 7.791 7.791 8.369 -0.578 RESID 42 (S): N 126.932 126.932 122.614 4.318 RESID 42 (S): HA 4.410 4.410 4.569 -0.159 RESID 42 (S): CA 60.362 60.362 59.870 0.492 RESID 42 (S): CB 63.707 63.707 63.089 0.619 RESID 42 (S): H 10.519 10.519 8.858 1.661 RESID 43 (T): HA 4.097 4.097 4.459 -0.362 RESID 43 (T): CA 64.722 64.722 63.581 1.141 RESID 43 (T): CB 69.439 69.439 69.777 -0.338 RESID 44 (C): HA 5.100 5.100 4.883 0.217 RESID 44 (C): CA 51.779 51.779 55.859 -4.080 RESID 44 (C): CB 41.314 41.314 30.189 11.125 RESID 45 (P): HA 4.278 4.278 4.441 -0.163 RESID 45 (P): C 178.127 178.127 177.366 0.761 RESID 45 (P): CA 64.151 64.151 64.333 -0.182 RESID 45 (P): CB 31.596 31.596 32.299 -0.703 RESID 46 (G): N 114.947 114.947 105.146 9.801 RESID 46 (G): C 174.701 174.701 172.733 1.968 RESID 46 (G): CA 45.225 45.225 44.404 0.821 RESID 46 (G): H 8.812 8.812 8.099 0.713 RESID 47 (D): N 120.862 120.862 118.491 2.371 RESID 47 (D): HA 5.235 5.235 4.983 0.252 RESID 47 (D): C 176.480 176.480 174.458 2.022 RESID 47 (D): CA 53.591 53.591 53.526 0.065 RESID 47 (D): CB 41.707 41.707 45.361 -3.654 RESID 47 (D): H 7.997 7.997 7.489 0.508 RESID 48 (Y): N 118.473 118.473 117.375 1.098 RESID 48 (Y): HA 5.431 5.431 5.049 0.382 RESID 48 (Y): C 173.783 173.783 175.292 -1.509 RESID 48 (Y): CA 56.891 56.891 56.152 0.739 RESID 48 (Y): CB 43.274 43.274 42.121 1.153 RESID 48 (Y): H 8.892 8.892 9.199 -0.307 RESID 49 (V): N 119.105 119.105 119.193 -0.088 RESID 49 (V): HA 4.800 4.800 4.596 0.204 RESID 49 (V): C 174.397 174.397 174.468 -0.071 RESID 49 (V): CA 61.439 61.439 62.306 -0.867 RESID 49 (V): CB 35.388 35.388 34.858 0.530 RESID 49 (V): H 9.661 9.661 8.773 0.888 RESID 50 (L): N 129.599 129.599 130.631 -1.032 RESID 50 (L): HA 5.033 5.033 5.177 -0.144 RESID 50 (L): C 175.001 175.001 175.404 -0.403 RESID 50 (L): CA 53.352 53.352 53.841 -0.489 RESID 50 (L): CB 44.062 44.062 42.623 1.439 RESID 50 (L): H 9.405 9.405 9.304 0.101 RESID 51 (S): N 126.895 126.895 124.627 2.268 RESID 51 (S): HA 5.731 5.731 5.096 0.635 RESID 51 (S): C 173.094 173.094 173.282 -0.188 RESID 51 (S): CA 58.834 58.834 57.128 1.706 RESID 51 (S): CB 64.977 64.977 63.937 1.040 RESID 51 (S): H 9.094 9.094 9.266 -0.172 RESID 52 (V): N 121.777 121.777 125.381 -3.604 RESID 52 (V): HA 5.066 5.066 4.606 0.460 RESID 52 (V): C 174.573 174.573 174.871 -0.298 RESID 52 (V): CA 59.535 59.535 60.581 -1.046 RESID 52 (V): CB 36.834 36.834 34.984 1.850 RESID 52 (V): H 8.816 8.816 8.647 0.169 RESID 53 (S): N 120.489 120.489 122.759 -2.270 RESID 53 (S): HA 4.811 4.811 4.564 0.247 RESID 53 (S): C 174.065 174.065 173.208 0.857 RESID 53 (S): CA 57.496 57.496 57.861 -0.365 RESID 53 (S): CB 62.623 62.623 62.758 -0.135 RESID 53 (S): H 8.780 8.780 9.165 -0.385 RESID 54 (E): N 132.020 132.020 127.906 4.114 RESID 54 (E): HA 4.250 4.250 4.740 -0.490 RESID 54 (E): C 175.387 175.387 175.708 -0.321 RESID 54 (E): CA 56.999 56.999 55.298 1.701 RESID 54 (E): CB 32.556 32.556 34.022 -1.466 RESID 54 (E): H 8.472 8.472 7.702 0.770 RESID 55 (N): N 126.517 126.517 118.153 8.364 RESID 55 (N): HA 4.220 4.220 4.099 0.121 RESID 55 (N): C 174.546 174.546 174.547 -0.001 RESID 55 (N): CA 54.770 54.770 54.510 0.260 RESID 55 (N): CB 37.314 37.314 37.710 -0.396 RESID 55 (N): H 8.853 8.853 8.892 -0.039 RESID 56 (S): N 112.009 112.009 110.595 1.414 RESID 56 (S): HA 4.334 4.334 4.236 0.098 RESID 56 (S): C 173.354 173.354 172.885 0.469 RESID 56 (S): CA 59.966 59.966 59.806 0.160 RESID 56 (S): CB 62.242 62.242 62.442 -0.200 RESID 56 (S): H 10.418 10.418 8.288 2.130 RESID 57 (R): N 121.764 121.764 119.558 2.206 RESID 57 (R): HA 5.167 5.167 4.400 0.767 RESID 57 (R): C 174.983 174.983 174.082 0.901 RESID 57 (R): CA 54.550 54.550 55.355 -0.805 RESID 57 (R): CB 31.886 31.886 31.458 0.428 RESID 57 (R): H 8.097 8.097 8.369 -0.272 RESID 58 (V): N 121.866 121.866 123.271 -1.405 RESID 58 (V): HA 4.768 4.768 4.395 0.373 RESID 58 (V): C 175.388 175.388 175.868 -0.480 RESID 58 (V): CA 61.818 61.818 62.581 -0.763 RESID 58 (V): CB 34.135 34.135 30.779 3.356 RESID 58 (V): H 8.081 8.081 8.076 0.005 RESID 59 (S): N 124.445 124.445 123.755 0.690 RESID 59 (S): HA 4.462 4.462 4.256 0.206 RESID 59 (S): C 172.185 172.185 173.359 -1.174 RESID 59 (S): CA 56.629 56.629 58.436 -1.807 RESID 59 (S): CB 66.218 66.218 63.306 2.912 RESID 59 (S): H 9.082 9.082 8.009 1.073 RESID 60 (H): N 121.224 121.224 126.029 -4.805 RESID 60 (H): HA 4.885 4.885 4.688 0.197 RESID 60 (H): C 174.674 174.674 174.637 0.037 RESID 60 (H): CA 54.900 54.900 55.341 -0.441 RESID 60 (H): CB 32.331 32.331 29.227 3.104 RESID 60 (H): H 8.331 8.331 8.812 -0.481 RESID 61 (Y): N 124.780 124.780 124.773 0.007 RESID 61 (Y): HA 4.655 4.655 4.624 0.031 RESID 61 (Y): CA 57.409 57.409 56.734 0.675 RESID 61 (Y): CB 39.785 39.785 37.642 2.143 RESID 61 (Y): H 9.273 9.273 9.194 0.079 RESID 62 (I): HA 4.298 4.298 4.309 -0.011 RESID 62 (I): C 174.817 174.817 175.361 -0.544 RESID 62 (I): CA 61.908 61.908 61.750 0.158 RESID 62 (I): CB 38.321 38.321 38.702 -0.381 RESID 63 (I): N 128.552 128.552 128.991 -0.439 RESID 63 (I): HA 4.788 4.788 4.723 0.065 RESID 63 (I): C 175.982 175.982 175.129 0.853 RESID 63 (I): CA 59.629 59.629 60.118 -0.489 RESID 63 (I): CB 39.747 39.747 38.113 1.634 RESID 63 (I): H 9.155 9.155 8.756 0.399 RESID 64 (N): N 123.240 123.240 126.987 -3.747 RESID 64 (N): HA 4.857 4.857 5.851 -0.994 RESID 64 (N): C 175.324 175.324 175.145 0.179 RESID 64 (N): CA 53.736 53.736 52.844 0.892 RESID 64 (N): CB 41.531 41.531 40.356 1.175 RESID 64 (N): H 9.379 9.379 8.944 0.435 RESID 65 (S): N 121.157 121.157 116.678 4.479 RESID 65 (S): HA 4.548 4.548 4.770 -0.222 RESID 65 (S): C 174.328 174.328 174.405 -0.077 RESID 65 (S): CA 58.306 58.306 57.456 0.850 RESID 65 (S): CB 62.878 62.878 63.221 -0.343 RESID 65 (S): H 9.195 9.195 8.438 0.757 RESID 66 (L): N 127.417 127.417 128.656 -1.239 RESID 66 (L): HA 4.605 4.605 4.644 -0.039 RESID 66 (L): CA 52.888 52.888 52.834 0.054 RESID 66 (L): CB 41.799 41.799 41.588 0.211 RESID 66 (L): H 8.143 8.143 8.791 -0.648 RESID 68 (N): HA 4.386 4.386 4.580 -0.194 RESID 68 (N): C 174.487 174.487 175.377 -0.890 RESID 68 (N): CA 53.365 53.365 53.485 -0.120 RESID 68 (N): CB 36.778 36.778 37.687 -0.909 RESID 69 (R): N 111.329 111.329 114.240 -2.911 RESID 69 (R): HA 3.876 3.876 3.900 -0.024 RESID 69 (R): CA 57.393 57.393 57.251 0.143 RESID 69 (R): CB 26.665 26.665 26.880 -0.215 RESID 69 (R): H 8.191 8.191 7.755 0.436 RESID 70 (R): N 116.120 116.120 115.905 0.215 RESID 70 (R): HA 4.556 4.556 4.495 0.061 RESID 70 (R): C 174.882 174.882 174.224 0.658 RESID 70 (R): CA 55.509 55.509 53.707 1.802 RESID 70 (R): CB 31.771 31.771 33.927 -2.156 RESID 70 (R): H 6.667 6.667 7.175 -0.508 RESID 71 (F): N 116.313 116.313 116.704 -0.391 RESID 71 (F): HA 5.540 5.540 5.625 -0.085 RESID 71 (F): C 174.391 174.391 174.986 -0.595 RESID 71 (F): CA 57.528 57.528 56.245 1.282 RESID 71 (F): CB 44.115 44.115 43.191 0.924 RESID 71 (F): H 8.700 8.700 8.144 0.556 RESID 72 (K): N 122.770 122.770 122.778 -0.008 RESID 72 (K): HA 5.483 5.483 4.915 0.568 RESID 72 (K): C 173.923 173.923 174.697 -0.774 RESID 72 (K): CA 54.855 54.855 55.628 -0.773 RESID 72 (K): CB 37.710 37.710 36.374 1.336 RESID 72 (K): H 9.138 9.138 8.742 0.396 RESID 73 (I): N 124.576 124.576 129.791 -5.215 RESID 73 (I): HA 4.955 4.955 4.852 0.103 RESID 73 (I): C 175.728 175.728 176.618 -0.890 RESID 73 (I): CA 58.935 58.935 60.663 -1.728 RESID 73 (I): CB 40.965 40.965 38.391 2.574 RESID 73 (I): H 8.826 8.826 8.597 0.229 RESID 74 (G): N 118.718 118.718 119.425 -0.707 RESID 74 (G): C 174.436 174.436 173.956 0.480 RESID 74 (G): CA 47.401 47.401 46.939 0.462 RESID 74 (G): H 9.317 9.317 9.474 -0.157 RESID 75 (D): N 125.691 125.691 121.956 3.735 RESID 75 (D): HA 4.713 4.713 4.669 0.044 RESID 75 (D): C 175.841 175.841 174.989 0.852 RESID 75 (D): CA 53.815 53.815 54.363 -0.548 RESID 75 (D): CB 41.288 41.288 43.325 -2.037 RESID 75 (D): H 8.665 8.665 8.542 0.123 RESID 76 (Q): N 120.368 120.368 121.169 -0.801 RESID 76 (Q): C 173.630 173.630 174.431 -0.801 RESID 76 (Q): CA 54.254 54.254 55.275 -1.021 RESID 76 (Q): CB 31.248 31.248 29.754 1.494 RESID 76 (Q): H 8.289 8.289 7.620 0.669 RESID 77 (E): N 120.435 120.435 123.428 -2.993 RESID 77 (E): C 175.484 175.484 175.052 0.432 RESID 77 (E): CA 54.203 54.203 55.082 -0.879 RESID 77 (E): CB 33.141 33.141 31.003 2.138 RESID 77 (E): H 7.732 7.732 8.261 -0.529 RESID 78 (F): N 117.911 117.911 121.314 -3.403 RESID 78 (F): HA 4.659 4.659 4.703 -0.044 RESID 78 (F): C 175.673 175.673 176.290 -0.617 RESID 78 (F): CA 57.160 57.160 56.678 0.482 RESID 78 (F): CB 45.405 45.405 41.129 4.276 RESID 78 (F): H 9.235 9.235 8.499 0.736 RESID 79 (D): N 119.296 119.296 119.199 0.097 RESID 79 (D): HA 4.462 4.462 4.534 -0.072 RESID 79 (D): C 174.482 174.482 176.370 -1.888 RESID 79 (D): CA 56.629 56.629 56.932 -0.303 RESID 79 (D): CB 41.697 41.697 41.118 0.579 RESID 79 (D): H 9.187 9.187 8.727 0.460 RESID 80 (H): N 107.631 107.631 112.534 -4.903 RESID 80 (H): HA 5.022 5.022 5.158 -0.136 RESID 80 (H): C 174.626 174.626 175.577 -0.951 RESID 80 (H): CA 54.223 54.223 54.958 -0.735 RESID 80 (H): CB 32.205 32.205 31.331 0.874 RESID 80 (H): H 7.200 7.200 7.496 -0.296 RESID 81 (L): N 120.710 120.710 120.512 0.198 RESID 81 (L): HA 3.804 3.804 4.093 -0.289 RESID 81 (L): CA 58.709 58.709 60.019 -1.310 RESID 81 (L): CB 39.646 39.646 40.172 -0.526 RESID 81 (L): H 8.886 8.886 9.072 -0.186 RESID 82 (P): HA 4.020 4.020 4.187 -0.167 RESID 82 (P): C 175.619 175.619 177.122 -1.503 RESID 82 (P): CA 67.025 67.025 65.156 1.869 RESID 82 (P): CB 30.962 30.962 31.079 -0.117 RESID 83 (A): N 124.281 124.281 119.209 5.072 RESID 83 (A): HA 4.019 4.019 4.125 -0.106 RESID 83 (A): C 179.709 179.709 178.676 1.033 RESID 83 (A): CA 54.985 54.985 54.118 0.867 RESID 83 (A): CB 18.425 18.425 18.332 0.093 RESID 83 (A): H 8.527 8.527 7.558 0.969 RESID 84 (L): N 122.960 122.960 117.298 5.662 RESID 84 (L): HA 1.917 1.917 2.874 -0.957 RESID 84 (L): C 177.652 177.652 178.080 -0.428 RESID 84 (L): CA 58.261 58.261 57.059 1.202 RESID 84 (L): CB 42.544 42.544 40.968 1.575 RESID 84 (L): H 6.982 6.982 7.269 -0.286 RESID 85 (L): N 117.940 117.940 118.586 -0.646 RESID 85 (L): HA 3.463 3.463 3.815 -0.352 RESID 85 (L): C 178.809 178.809 178.722 0.087 RESID 85 (L): CA 57.522 57.522 57.453 0.069 RESID 85 (L): CB 41.242 41.242 41.150 0.092 RESID 85 (L): H 7.773 7.773 7.362 0.411 RESID 86 (E): N 115.762 115.762 118.101 -2.339 RESID 86 (E): HA 3.540 3.540 3.946 -0.406 RESID 86 (E): C 180.228 180.228 178.957 1.271 RESID 86 (E): CA 58.943 58.943 58.432 0.511 RESID 86 (E): CB 29.561 29.561 29.515 0.046 RESID 86 (E): H 8.300 8.300 7.361 0.939 RESID 87 (F): N 121.135 121.135 121.301 -0.166 RESID 87 (F): HA 4.122 4.122 4.137 -0.015 RESID 87 (F): C 179.497 179.497 177.152 2.345 RESID 87 (F): CA 62.090 62.090 60.457 1.633 RESID 87 (F): CB 40.103 40.103 39.121 0.982 RESID 87 (F): H 7.717 7.717 7.323 0.394 RESID 88 (Y): N 116.579 116.579 116.548 0.031 RESID 88 (Y): HA 4.933 4.933 4.265 0.668 RESID 88 (Y): C 174.799 174.799 176.638 -1.839 RESID 88 (Y): CA 61.333 61.333 58.243 3.090 RESID 88 (Y): CB 36.539 36.539 36.703 -0.164 RESID 88 (Y): H 7.478 7.478 7.651 -0.173 RESID 89 (K): N 117.737 117.737 119.972 -2.235 RESID 89 (K): HA 4.466 4.466 4.090 0.376 RESID 89 (K): C 178.417 178.417 176.910 1.507 RESID 89 (K): CA 59.486 59.486 58.535 0.951 RESID 89 (K): CB 34.523 34.523 32.727 1.796 RESID 89 (K): H 7.505 7.505 7.489 0.016 RESID 90 (I): N 110.972 110.972 111.266 -0.294 RESID 90 (I): HA 4.181 4.181 4.105 0.076 RESID 90 (I): C 174.571 174.571 176.262 -1.691 RESID 90 (I): CA 60.516 60.516 61.842 -1.326 RESID 90 (I): CB 39.979 39.979 37.735 2.244 RESID 90 (I): H 6.710 6.710 7.243 -0.533 RESID 91 (H): N 119.479 119.479 120.228 -0.749 RESID 91 (H): HA 4.357 4.357 4.291 0.066 RESID 91 (H): C 172.751 172.751 175.175 -2.424 RESID 91 (H): CA 55.066 55.066 57.149 -2.083 RESID 91 (H): CB 29.756 29.756 31.312 -1.556 RESID 91 (H): H 7.460 7.460 7.478 -0.018 RESID 92 (Y): N 117.642 117.642 116.701 0.941 RESID 92 (Y): HA 4.131 4.131 4.279 -0.148 RESID 92 (Y): C 177.348 177.348 175.783 1.565 RESID 92 (Y): CA 58.627 58.627 58.558 0.069 RESID 92 (Y): CB 39.481 39.481 36.184 3.297 RESID 92 (Y): H 8.067 8.067 7.539 0.528 RESID 93 (L): N 123.560 123.560 122.193 1.367 RESID 93 (L): HA 4.104 4.104 4.272 -0.168 RESID 93 (L): C 175.610 175.610 178.394 -2.784 RESID 93 (L): CA 56.381 56.381 56.937 -0.556 RESID 93 (L): CB 38.896 38.896 42.480 -3.584 RESID 93 (L): H 7.907 7.907 7.972 -0.065 RESID 94 (D): N 118.194 118.194 116.666 1.528 RESID 94 (D): HA 4.940 4.940 4.658 0.282 RESID 94 (D): C 176.123 176.123 175.965 0.158 RESID 94 (D): CA 56.235 56.235 53.727 2.507 RESID 94 (D): CB 42.078 42.078 40.083 1.996 RESID 94 (D): H 8.640 8.640 8.327 0.313 RESID 95 (T): N 105.073 105.073 116.635 -11.562 RESID 95 (T): HA 4.318 4.318 3.965 0.353 RESID 95 (T): C 174.685 174.685 173.108 1.577 RESID 95 (T): CA 60.756 60.756 64.118 -3.361 RESID 95 (T): CB 71.058 71.058 68.480 2.578 RESID 95 (T): H 8.576 8.576 7.981 0.595 RESID 96 (T): N 116.817 116.817 112.395 4.422 RESID 96 (T): HA 5.129 5.129 4.791 0.338 RESID 96 (T): C 172.464 172.464 172.704 -0.240 RESID 96 (T): CA 60.762 60.762 61.305 -0.543 RESID 96 (T): CB 71.425 71.425 71.963 -0.537 RESID 96 (T): H 8.205 8.205 7.897 0.308 RESID 97 (T): N 114.324 114.324 113.191 1.133 RESID 97 (T): HA 5.128 5.128 4.598 0.530 RESID 97 (T): C 175.480 175.480 174.566 0.914 RESID 97 (T): CA 60.233 60.233 59.553 0.680 RESID 97 (T): CB 70.415 70.415 70.679 -0.264 RESID 97 (T): H 7.128 7.128 8.088 -0.960 RESID 98 (L): N 116.674 116.674 122.518 -5.844 RESID 98 (L): HA 4.075 4.075 4.071 0.004 RESID 98 (L): C 177.892 177.892 176.561 1.331 RESID 98 (L): CA 59.597 59.597 55.214 4.383 RESID 98 (L): CB 41.172 41.172 40.631 0.541 RESID 98 (L): H 8.743 8.743 7.878 0.865 RESID 99 (I): N 122.988 122.988 123.458 -0.470 RESID 99 (I): HA 4.415 4.415 4.070 0.345 RESID 99 (I): C 175.055 175.055 176.033 -0.978 RESID 99 (I): CA 62.183 62.183 62.026 0.157 RESID 99 (I): CB 40.252 40.252 38.744 1.508 RESID 99 (I): H 8.998 8.998 8.189 0.809 RESID 100 (E): N 114.067 114.067 116.538 -2.471 RESID 100 (E): CA 52.910 52.910 53.263 -0.353 RESID 100 (E): CB 31.155 31.155 33.113 -1.958 RESID 100 (E): H 7.332 7.332 8.132 -0.800 RESID 101 (P): HA 4.952 4.952 3.594 1.358 RESID 101 (P): C 175.976 175.976 175.988 -0.012 RESID 101 (P): CA 53.312 53.312 62.332 -9.020 RESID 101 (P): CB 31.598 31.598 31.970 -0.372 RESID 102 (A): N 125.968 125.968 123.544 2.424 RESID 102 (A): HA 4.516 4.516 4.234 0.282 RESID 102 (A): CA 49.852 49.852 50.012 -0.160 RESID 102 (A): CB 17.766 17.766 18.576 -0.810 RESID 102 (A): H 8.232 8.232 7.976 0.256 RESID 103 (P): HA 4.283 4.283 4.369 -0.086 RESID 103 (P): CA 62.435 62.435 63.063 -0.628 RESID 103 (P): CB 32.145 32.145 32.227 -0.082 RESID 104 (R): HA 4.004 4.004 4.335 -0.331 RESID 104 (R): CA 56.660 56.660 57.009 -0.349 RESID 106 (P): C 174.587 174.587 175.831 -1.244 RESID 106 (P): CA 57.867 57.867 63.811 -5.944 RESID 106 (P): CB 31.942 31.942 31.437 0.505 RESID 107 (S): N 121.280 121.280 120.154 1.126 RESID 107 (S): CA 61.772 61.772 56.758 5.014 RESID 107 (S): CB 63.234 63.234 64.227 -0.993 RESID 107 (S): H 8.132 8.132 8.332 -0.200 RESID 109 (P): C 177.129 177.129 177.297 -0.168 RESID 109 (P): CA 62.638 62.638 64.814 -2.176 RESID 109 (P): CB 30.970 30.970 31.714 -0.744 RESID 110 (M): N 120.772 120.772 114.229 6.543 RESID 110 (M): C 176.892 176.892 176.395 0.497 RESID 110 (M): CA 55.310 55.310 54.948 0.362 RESID 110 (M): CB 32.202 32.202 31.686 0.515 RESID 110 (M): H 8.430 8.430 7.686 0.744 RESID 111 (G): N 110.158 110.158 110.772 -0.614 RESID 111 (G): C 177.430 177.430 174.049 3.381 RESID 111 (G): CA 44.951 44.951 44.653 0.298 RESID 111 (G): H 8.384 8.384 7.728 0.656 RESID 112 (S): N 116.762 116.762 120.347 -3.585 RESID 112 (S): CA 55.948 55.948 57.706 -1.758 RESID 112 (S): CB 62.745 62.745 63.351 -0.606 RESID 112 (S): H 8.161 8.161 7.985 0.176 RESID 113 (V): C 176.083 176.083 176.117 -0.034 RESID 114 (S): N 119.151 119.151 125.093 -5.942 RESID 114 (S): C 173.638 173.638 174.073 -0.435 RESID 114 (S): CA 58.005 58.005 58.603 -0.598 RESID 114 (S): CB 63.169 63.169 63.566 -0.397 RESID 114 (S): H 8.319 8.319 9.169 -0.850 RESID 115 (A): N 126.914 126.914 124.131 2.783 RESID 115 (A): CA 51.561 51.561 50.726 0.835 RESID 115 (A): CB 17.714 17.714 19.794 -2.080 RESID 115 (A): H 8.197 8.197 7.879 0.318 RESID 119 (P): C 177.065 177.065 175.997 1.068 RESID 120 (T): N 113.976 113.976 113.211 0.765 RESID 120 (T): C 174.461 174.461 174.500 -0.039 RESID 120 (T): CA 61.215 61.215 61.314 -0.099 RESID 120 (T): CB 69.508 69.508 69.414 0.094 RESID 120 (T): H 8.138 8.138 8.063 0.075 RESID 121 (A): N 125.859 125.859 131.228 -5.369 RESID 121 (A): CA 52.281 52.281 53.294 -1.013 RESID 121 (A): CB 18.623 18.623 19.500 -0.877 RESID 121 (A): H 8.272 8.272 8.365 -0.093 RESID 122 (E): C 176.316 176.316 174.777 1.539 RESID 123 (D): N 120.448 120.448 128.547 -8.099 RESID 123 (D): C 175.906 175.906 175.186 0.720 RESID 123 (D): CA 54.167 54.167 54.284 -0.117 RESID 123 (D): CB 40.695 40.695 40.117 0.578 RESID 123 (D): H 8.181 8.181 8.725 -0.544 RESID 124 (N): N 118.207 118.207 118.850 -0.643 RESID 124 (N): C 174.851 174.851 173.240 1.611 RESID 124 (N): CA 52.771 52.771 52.752 0.019 RESID 124 (N): CB 38.304 38.304 41.261 -2.957 RESID 124 (N): H 8.307 8.307 8.119 0.188 RESID 125 (L): N 121.311 121.311 120.025 1.286 RESID 125 (L): C 175.750 175.750 176.263 -0.513 RESID 125 (L): CA 54.428 54.428 55.433 -1.005 RESID 125 (L): CB 41.350 41.350 40.923 0.427 RESID 125 (L): H 7.747 7.747 8.331 -0.584 RESID 126 (E): N 122.485 122.485 118.280 4.205 RESID 126 (E): C 174.008 174.008 174.066 -0.058 RESID 126 (E): CA 54.855 54.855 56.690 -1.835 RESID 126 (E): CB 30.472 30.472 30.283 0.189 RESID 126 (E): H 8.453 8.453 8.175 0.278 RESID 127 (Y): N 122.713 122.713 121.833 0.880 RESID 127 (Y): C 176.859 176.859 174.743 2.116 RESID 127 (Y): CA 56.528 56.528 56.944 -0.416 RESID 127 (Y): CB 40.982 40.982 39.171 1.811 RESID 127 (Y): H 8.469 8.469 8.092 0.377 RESID 128 (V): N 112.432 112.432 123.948 -11.516 RESID 128 (V): C 173.150 173.150 174.367 -1.217 RESID 128 (V): CA 57.940 57.940 60.852 -2.912 RESID 128 (V): CB 34.935 34.935 35.215 -0.280 RESID 128 (V): H 9.078 9.078 8.879 0.199 RESID 129 (R): N 120.373 120.373 124.707 -4.334 RESID 129 (R): C 176.539 176.539 175.355 1.184 RESID 129 (R): CA 52.534 52.534 53.736 -1.202 RESID 129 (R): CB 32.942 32.942 33.252 -0.310 RESID 129 (R): H 9.010 9.010 8.234 0.776 RESID 130 (T): N 116.637 116.637 110.766 5.871 RESID 130 (T): CA 60.618 60.618 60.428 0.190 RESID 130 (T): CB 69.170 69.170 71.015 -1.845 RESID 130 (T): H 9.045 9.045 9.260 -0.215 RESID 131 (L): N 122.910 122.910 122.539 0.371 RESID 131 (L): C 175.269 175.269 178.173 -2.904 RESID 131 (L): CA 55.122 55.122 55.235 -0.113 RESID 131 (L): CB 43.108 43.108 42.709 0.399 RESID 131 (L): H 9.224 9.224 8.413 0.811 RESID 132 (Y): N 112.885 112.885 120.016 -7.131 RESID 132 (Y): C 173.818 173.818 175.907 -2.089 RESID 132 (Y): CA 54.230 54.230 60.028 -5.798 RESID 132 (Y): CB 42.672 42.672 39.726 2.946 RESID 132 (Y): H 7.284 7.284 7.628 -0.344 RESID 133 (D): N 118.003 118.003 119.491 -1.488 RESID 133 (D): C 175.779 175.779 174.128 1.651 RESID 133 (D): CA 54.351 54.351 55.418 -1.067 RESID 133 (D): CB 41.241 41.241 40.267 0.973 RESID 133 (D): H 8.399 8.399 8.435 -0.036 RESID 134 (F): N 121.081 121.081 124.054 -2.973 RESID 134 (F): CA 52.552 52.552 54.893 -2.341 RESID 134 (F): CB 41.217 41.217 41.724 -0.507 RESID 134 (F): H 8.797 8.797 6.859 1.938 RESID 136 (G): C 171.616 171.616 174.686 -3.070 RESID 137 (N): N 119.394 119.394 116.487 2.907 RESID 137 (N): C 174.500 174.500 173.554 0.946 RESID 137 (N): CA 44.670 44.670 54.705 -10.035 RESID 137 (N): H 9.477 9.477 8.377 1.100 RESID 138 (D): N 120.608 120.608 118.985 1.623 RESID 138 (D): C 176.987 176.987 174.512 2.475 RESID 138 (D): CA 52.992 52.992 53.186 -0.194 RESID 138 (D): H 8.216 8.216 8.266 -0.050 RESID 139 (A): N 124.371 124.371 121.527 2.844 RESID 139 (A): C 178.472 178.472 178.844 -0.372 RESID 139 (A): CA 54.513 54.513 54.172 0.341 RESID 139 (A): CB 18.045 18.045 19.509 -1.464 RESID 139 (A): H 8.565 8.565 8.517 0.048 RESID 140 (E): N 115.022 115.022 117.810 -2.788 RESID 140 (E): C 177.027 177.027 175.894 1.133 RESID 140 (E): CA 56.181 56.181 58.236 -2.055 RESID 140 (E): CB 28.619 28.619 30.080 -1.461 RESID 140 (E): H 8.616 8.616 8.504 0.112 RESID 141 (D): N 121.913 121.913 119.637 2.276 RESID 141 (D): C 175.923 175.923 174.759 1.164 RESID 141 (D): CA 54.736 54.736 53.138 1.599 RESID 141 (D): CB 41.305 41.305 42.785 -1.480 RESID 141 (D): H 7.636 7.636 7.879 -0.243 RESID 142 (L): N 127.651 127.651 126.758 0.893 RESID 142 (L): CA 50.955 50.955 52.883 -1.928 RESID 142 (L): CB 42.343 42.343 43.758 -1.415 RESID 142 (L): H 9.479 9.479 8.414 1.065 RESID 143 (P): C 177.924 177.924 176.215 1.709 RESID 144 (F): N 114.483 114.483 122.315 -7.832 RESID 144 (F): C 175.055 175.055 174.696 0.359 RESID 144 (F): CA 55.543 55.543 55.654 -0.111 RESID 144 (F): CB 40.581 40.581 41.377 -0.796 RESID 144 (F): H 8.637 8.637 7.546 1.091 RESID 145 (K): N 121.342 121.342 118.088 3.254 RESID 145 (K): C 176.925 176.925 177.633 -0.708 RESID 145 (K): CA 53.043 53.043 53.816 -0.772 RESID 145 (K): CB 33.804 33.804 35.347 -1.543 RESID 145 (K): H 9.418 9.418 8.099 1.319 RESID 146 (K): N 123.378 123.378 118.665 4.713 RESID 146 (K): CA 57.883 57.883 56.975 0.908 RESID 146 (K): CB 32.008 32.008 33.018 -1.010 RESID 146 (K): H 9.002 9.002 8.688 0.314 RESID 147 (G): C 174.315 174.315 173.384 0.931 RESID 148 (E): N 121.392 121.392 119.659 1.733 RESID 148 (E): C 174.998 174.998 175.320 -0.322 RESID 148 (E): CA 56.867 56.867 54.949 1.918 RESID 148 (E): CB 31.649 31.649 30.706 0.943 RESID 148 (E): H 7.937 7.937 8.084 -0.147 RESID 149 (I): N 120.124 120.124 119.906 0.218 RESID 149 (I): C 176.647 176.647 174.735 1.912 RESID 149 (I): CA 58.621 58.621 60.458 -1.837 RESID 149 (I): CB 36.952 36.952 39.773 -2.821 RESID 149 (I): H 8.346 8.346 8.293 0.053 RESID 150 (L): N 126.950 126.950 125.436 1.514 RESID 150 (L): CA 51.967 51.967 52.674 -0.707 RESID 150 (L): CB 44.182 44.182 46.088 -1.906 RESID 150 (L): H 8.988 8.988 9.019 -0.031 RESID 151 (V): C 175.670 175.670 175.817 -0.147 RESID 152 (I): N 124.997 124.997 128.746 -3.749 RESID 152 (I): CA 58.331 58.331 59.933 -1.602 RESID 152 (I): CB 34.093 34.093 34.891 -0.798 RESID 152 (I): H 8.673 8.673 8.260 0.413 RESID 153 (I): N 124.710 124.710 127.307 -2.597 RESID 153 (I): C 176.264 176.264 174.574 1.690 RESID 154 (E): N 117.398 117.398 116.263 1.135 RESID 154 (E): C 173.959 173.959 174.367 -0.408 RESID 154 (E): CA 55.289 55.289 54.596 0.693 RESID 154 (E): CB 32.842 32.842 32.316 0.526 RESID 154 (E): H 7.818 7.818 8.237 -0.419 RESID 155 (K): N 121.130 121.130 123.353 -2.223 RESID 155 (K): CA 53.022 53.022 52.845 0.177 RESID 155 (K): CB 32.663 32.663 33.074 -0.411 RESID 155 (K): H 8.654 8.654 9.547 -0.893 RESID 157 (E): C 175.190 175.190 175.837 -0.647 RESID 157 (E): CA 53.785 53.785 54.771 -0.986 RESID 157 (E): CB 32.685 32.685 31.859 0.826 RESID 158 (E): N 117.425 117.425 116.546 0.879 RESID 158 (E): C 178.600 178.600 176.643 1.957 RESID 158 (E): CA 59.044 59.044 57.303 1.741 RESID 158 (E): CB 29.706 29.706 30.438 -0.732 RESID 158 (E): H 8.678 8.678 8.663 0.015 RESID 159 (Q): N 110.925 110.925 117.755 -6.830 RESID 159 (Q): C 175.539 175.539 174.977 0.562 RESID 159 (Q): CA 54.942 54.942 56.460 -1.518 RESID 159 (Q): CB 28.572 28.572 29.514 -0.942 RESID 159 (Q): H 8.483 8.483 8.520 -0.037 RESID 160 (W): N 120.171 120.171 119.680 0.491 RESID 160 (W): C 173.444 173.444 175.000 -1.556 RESID 160 (W): CA 56.175 56.175 56.320 -0.145 RESID 160 (W): CB 31.796 31.796 32.566 -0.770 RESID 160 (W): H 6.826 6.826 7.779 -0.953 RESID 161 (W): N 120.687 120.687 121.282 -0.595 RESID 161 (W): C 174.736 174.736 175.459 -0.723 RESID 161 (W): CA 51.889 51.889 54.806 -2.917 RESID 161 (W): CB 32.772 32.772 32.119 0.653 RESID 161 (W): H 8.462 8.462 9.591 -1.129 RESID 162 (S): N 115.691 115.691 119.813 -4.122 RESID 162 (S): C 174.320 174.320 173.561 0.759 RESID 162 (S): CA 57.011 57.011 57.791 -0.780 RESID 162 (S): CB 63.948 63.948 62.740 1.208 RESID 162 (S): H 8.830 8.830 9.268 -0.438 RESID 163 (A): N 130.630 130.630 128.401 2.229 RESID 163 (A): CA 50.029 50.029 49.884 0.145 RESID 163 (A): CB 25.500 25.500 22.347 3.153 RESID 163 (A): H 9.585 9.585 9.204 0.381 RESID 164 (R): N 117.526 117.526 121.185 -3.659 RESID 164 (R): C 176.719 176.719 176.424 0.295 RESID 164 (R): CA 52.975 52.975 54.461 -1.486 RESID 164 (R): CB 34.260 34.260 30.872 3.388 RESID 164 (R): H 9.097 9.097 8.789 0.308 RESID 165 (N): N 123.935 123.935 121.543 2.392 RESID 165 (N): C 178.484 178.484 176.392 2.092 RESID 165 (N): CA 50.332 50.332 53.663 -3.332 RESID 165 (N): CB 39.487 39.487 39.974 -0.487 RESID 165 (N): H 8.756 8.756 8.650 0.106 RESID 166 (K): N 118.464 118.464 119.811 -1.347 RESID 166 (K): C 176.967 176.967 177.415 -0.448 RESID 166 (K): CA 58.430 58.430 58.565 -0.135 RESID 166 (K): CB 30.918 30.918 32.181 -1.263 RESID 166 (K): H 8.915 8.915 8.568 0.347 RESID 167 (D): N 118.138 118.138 114.553 3.585 RESID 167 (D): C 176.464 176.464 177.151 -0.687 RESID 167 (D): CA 54.212 54.212 55.183 -0.971 RESID 167 (D): CB 41.178 41.178 40.948 0.230 RESID 167 (D): H 7.508 7.508 8.483 -0.975 RESID 168 (G): N 107.901 107.901 106.700 1.201 RESID 168 (G): C 173.613 173.613 173.293 0.320 RESID 168 (G): CA 44.783 44.783 44.747 0.036 RESID 168 (G): H 8.173 8.173 7.829 0.344 RESID 169 (R): N 124.324 124.324 121.250 3.074 RESID 169 (R): CA 56.106 56.106 55.955 0.151 RESID 169 (R): CB 29.648 29.648 31.226 -1.578 RESID 169 (R): H 7.998 7.998 7.983 0.015 RESID 170 (V): C 177.590 177.590 175.127 2.463 RESID 171 (G): N 112.582 112.582 113.994 -1.412 RESID 171 (G): C 170.991 170.991 172.484 -1.493 RESID 171 (G): CA 45.361 45.361 44.899 0.462 RESID 171 (G): H 9.013 9.013 8.501 0.512 RESID 172 (M): N 117.368 117.368 120.443 -3.075 RESID 172 (M): C 177.921 177.921 176.310 1.611 RESID 172 (M): CA 53.536 53.536 54.651 -1.115 RESID 172 (M): CB 30.838 30.838 33.237 -2.399 RESID 172 (M): H 8.885 8.885 8.300 0.585 RESID 173 (I): N 113.130 113.130 118.664 -5.534 RESID 173 (I): CA 56.284 56.284 57.803 -1.520 RESID 173 (I): CB 40.870 40.870 40.543 0.327 RESID 173 (I): H 9.704 9.704 9.566 0.138 RESID 174 (P): C 176.714 176.714 177.985 -1.271 RESID 174 (P): CA 66.290 66.290 61.143 5.147 RESID 174 (P): CB 28.993 28.993 30.570 -1.577 RESID 175 (V): N 128.066 128.066 124.138 3.928 RESID 175 (V): CA 59.356 59.356 67.889 -8.533 RESID 175 (V): H 7.327 7.327 8.117 -0.790 RESID 176 (P): C 176.351 176.351 176.698 -0.347 RESID 177 (Y): N 115.756 115.756 115.920 -0.164 RESID 177 (Y): C 175.011 175.011 175.280 -0.269 RESID 177 (Y): CA 56.756 56.756 56.775 -0.019 RESID 177 (Y): CB 37.507 37.507 39.093 -1.586 RESID 177 (Y): H 7.784 7.784 7.827 -0.043 RESID 178 (V): N 111.428 111.428 114.348 -2.920 RESID 178 (V): C 173.417 173.417 175.609 -2.192 RESID 178 (V): CA 58.307 58.307 59.484 -1.177 RESID 178 (V): CB 34.602 34.602 33.934 0.668 RESID 178 (V): H 7.801 7.801 7.433 0.368 RESID 179 (E): N 118.581 118.581 120.056 -1.475 RESID 179 (E): C 175.225 175.225 175.580 -0.355 RESID 179 (E): CA 53.114 53.114 55.659 -2.545 RESID 179 (E): CB 32.712 32.712 30.671 2.041 RESID 179 (E): H 8.819 8.819 8.345 0.474 RESID 180 (K): N 124.167 124.167 122.034 2.133 RESID 180 (K): C 176.303 176.303 177.066 -0.763 RESID 180 (K): CA 57.318 57.318 57.142 0.176 RESID 180 (K): CB 31.675 31.675 32.620 -0.945 RESID 180 (K): H 8.775 8.775 7.943 0.832 RESID 181 (L): N 125.157 125.157 127.302 -2.145 RESID 181 (L): C 176.462 176.462 177.576 -1.114 RESID 181 (L): CA 54.470 54.470 57.805 -3.335 RESID 181 (L): CB 41.625 41.625 42.383 -0.758 RESID 181 (L): H 8.084 8.084 8.226 -0.142 RESID 182 (V): N 123.167 123.167 111.320 11.847 RESID 182 (V): C 175.983 175.983 177.098 -1.115 RESID 182 (V): CA 61.613 61.613 62.345 -0.732 RESID 182 (V): CB 32.085 32.085 32.420 -0.336 RESID 182 (V): H 8.345 8.345 8.000 0.345 RESID 183 (R): N 125.775 125.775 120.428 5.347 RESID 183 (R): CA 57.801 57.801 58.642 -0.841 RESID 183 (R): CB 30.091 30.091 29.237 0.854 RESID 183 (R): H 8.530 8.530 8.443 0.087 RESID 184 (S): C 173.239 173.239 173.624 -0.385 RESID 185 (S): N 116.511 116.511 112.627 3.884 RESID 185 (S): CA 58.428 58.428 56.557 1.871 RESID 185 (S): CB 69.737 69.737 63.589 6.148 RESID 185 (S): H 7.944 7.944 8.064 -0.120 RESID 190 (H): C 176.953 176.953 175.128 1.825 RESID 190 (H): CA 54.229 54.229 54.137 0.092 RESID 190 (H): CB 35.112 35.112 27.253 7.859 RESID 191 (G): N 109.491 109.491 113.582 -4.091 RESID 191 (G): C 172.295 172.295 173.708 -1.413 RESID 191 (G): CA 45.227 45.227 44.512 0.715 RESID 191 (G): H 8.719 8.719 8.095 0.624 RESID 192 (N): N 118.700 118.700 124.411 -5.711 RESID 192 (N): HA 4.312 4.312 4.692 -0.380 RESID 192 (N): C 176.369 176.369 175.750 0.619 RESID 192 (N): CA 57.787 57.787 51.871 5.916 RESID 192 (N): H 7.508 7.508 8.622 -1.114 RESID 193 (R): N 120.743 120.743 124.282 -3.539 RESID 193 (R): H 9.032 9.032 8.723 0.309 RESID 197 (S): HA 4.388 4.388 4.331 0.057 RESID 197 (S): C 174.133 174.133 175.073 -0.940 RESID 197 (S): CA 58.128 58.128 59.818 -1.690 RESID 197 (S): CB 62.966 62.966 63.515 -0.549 RESID 198 (Y): N 121.435 121.435 120.433 1.002 RESID 198 (Y): HA 4.543 4.543 4.411 0.132 RESID 198 (Y): C 176.230 176.230 176.113 0.117 RESID 198 (Y): CA 57.536 57.536 58.698 -1.162 RESID 198 (Y): CB 38.279 38.279 39.323 -1.044 RESID 198 (Y): H 8.071 8.071 8.261 -0.190 RESID 199 (G): N 110.039 110.039 106.088 3.951 RESID 199 (G): C 173.475 173.475 173.811 -0.336 RESID 199 (G): CA 44.805 44.805 44.733 0.072 RESID 199 (G): H 8.162 8.162 8.685 -0.523 RESID 200 (I): N 121.530 121.530 121.121 0.409 RESID 200 (I): CA 58.102 58.102 59.881 -1.779 RESID 200 (I): CB 37.760 37.760 37.141 0.619 RESID 200 (I): H 7.851 7.851 8.191 -0.340 RESID 201 (P): C 176.485 176.485 177.855 -1.370 RESID 201 (P): CA 53.893 53.893 62.168 -8.275 RESID 201 (P): CB 29.042 29.042 32.646 -3.604 RESID 202 (E): N 122.468 122.468 122.503 -0.035 RESID 202 (E): CA 62.490 62.490 59.707 2.783 RESID 202 (E): CB 31.170 31.170 27.789 3.381 RESID 202 (E): H 8.328 8.328 8.861 -0.533 RESID 203 (P): CA 62.803 62.803 62.476 0.327 RESID 203 (P): CB 31.220 31.220 30.638 0.582 RESID 204 (A): N 123.251 123.251 123.340 -0.089 RESID 204 (A): HA 4.180 4.180 4.091 0.089 RESID 204 (A): CA 52.124 52.124 53.572 -1.448 RESID 204 (A): CB 18.892 18.892 19.295 -0.403 RESID 204 (A): H 8.308 8.308 7.636 0.672 RESID 205 (H): N 117.874 117.874 117.893 -0.019 RESID 205 (H): C 173.282 173.282 173.637 -0.355 RESID 205 (H): H 8.045 8.045 8.155 -0.110 RESID 206 (A): N 125.519 125.519 128.249 -2.730 RESID 206 (A): HA 4.204 4.204 4.652 -0.448 RESID 206 (A): CA 40.196 40.196 51.483 -11.287 RESID 206 (A): CB 19.407 19.407 19.695 -0.288 RESID 206 (A): H 8.061 8.061 8.494 -0.433 RESID 207 (Y): N 120.381 120.381 122.770 -2.389 RESID 207 (Y): HA 4.570 4.570 4.297 0.273 RESID 207 (Y): CA 52.572 52.572 58.477 -5.904 RESID 207 (Y): CB 41.333 41.333 38.902 2.431 RESID 207 (Y): H 8.199 8.199 8.688 -0.489 RESID 208 (A): HA 4.281 4.281 4.413 -0.132 RESID 208 (A): C 177.736 177.736 177.080 0.656 RESID 208 (A): CA 52.084 52.084 51.904 0.180 RESID 208 (A): CB 18.999 18.999 19.480 -0.481 RESID 209 (Q): N 119.295 119.295 121.974 -2.679 RESID 209 (Q): CA 61.474 61.474 54.533 6.941 RESID 209 (Q): CB 32.039 32.039 28.835 3.204 RESID 209 (Q): H 8.125 8.125 8.586 -0.462 RESID 210 (P): HA 4.395 4.395 4.516 -0.121 RESID 210 (P): CA 62.584 62.584 62.784 -0.200 RESID 211 (Q): HA 4.377 4.377 4.617 -0.240 RESID 211 (Q): CA 55.859 55.859 55.210 0.649 RESID 211 (Q): CB 29.577 29.577 30.652 -1.075 RESID 212 (T): C 176.551 176.551 173.566 2.985 RESID 212 (T): CB 69.890 69.890 69.840 0.050 RESID 213 (T): N 108.487 108.487 123.090 -14.603 RESID 213 (T): CA 61.236 61.236 62.717 -1.481 RESID 213 (T): CB 69.091 69.091 68.923 0.168 RESID 213 (T): H 8.243 8.243 8.541 -0.298 RESID 214 (T): N 119.445 119.445 119.711 -0.266 RESID 214 (T): CA 59.425 59.425 62.913 -3.488 RESID 214 (T): CB 69.251 69.251 67.613 1.638 RESID 214 (T): H 8.188 8.188 8.156 0.032 RESID 215 (P): HA 4.361 4.361 4.408 -0.047 RESID 215 (P): C 175.422 175.422 175.935 -0.513 RESID 215 (P): CA 63.320 63.320 63.441 -0.121 RESID 215 (P): CB 31.918 31.918 31.180 0.738 RESID 216 (L): N 121.602 121.602 125.331 -3.729 RESID 216 (L): CA 52.203 52.203 56.456 -4.253 RESID 216 (L): CB 42.451 42.451 40.005 2.446 RESID 216 (L): H 7.891 7.891 8.279 -0.388 RESID 217 (P): HA 4.398 4.398 4.340 0.058 RESID 217 (P): C 176.577 176.577 176.498 0.079 RESID 217 (P): CA 62.984 62.984 63.170 -0.186 RESID 217 (P): CB 32.056 32.056 31.468 0.588 RESID 218 (A): N 124.087 124.087 120.666 3.421 RESID 218 (A): HA 4.309 4.309 4.127 0.182 RESID 218 (A): C 177.844 177.844 177.511 0.333 RESID 218 (A): CA 52.379 52.379 52.872 -0.493 RESID 218 (A): CB 19.133 19.133 18.426 0.707 RESID 218 (A): H 8.261 8.261 7.909 0.352 RESID 219 (V): N 118.942 118.942 113.733 5.209 RESID 219 (V): HA 4.142 4.142 4.286 -0.144 RESID 219 (V): CA 62.102 62.102 63.026 -0.924 RESID 219 (V): CB 32.923 32.923 32.557 0.366 RESID 219 (V): H 8.049 8.049 8.212 -0.163 RESID 220 (S): N 119.207 119.207 119.174 0.033 RESID 220 (S): HA 4.436 4.436 4.544 -0.108 RESID 220 (S): CA 57.813 57.813 59.381 -1.568 RESID 220 (S): CB 63.375 63.375 63.039 0.336 RESID 220 (S): H 8.275 8.275 7.924 0.351 RESID 221 (G): N 110.973 110.973 113.440 -2.467 RESID 221 (G): C 173.962 173.962 173.319 0.643 RESID 221 (G): CA 45.286 45.286 45.242 0.044 RESID 221 (G): H 8.374 8.374 8.272 0.102 RESID 222 (S): N 115.516 115.516 118.687 -3.171 RESID 222 (S): HA 4.763 4.763 4.746 0.017 RESID 222 (S): CA 56.407 56.407 56.513 -0.106 RESID 222 (S): CB 63.993 63.993 64.158 -0.165 RESID 222 (S): H 8.155 8.155 8.282 -0.127 RESID 223 (P): HA 4.417 4.417 4.585 -0.168 RESID 223 (P): CA 63.805 63.805 62.536 1.269 RESID 223 (P): CB 32.090 32.090 32.430 -0.340 RESID 224 (G): N 109.149 109.149 109.974 -0.825 RESID 224 (G): C 173.813 173.813 174.067 -0.254 RESID 224 (G): CA 44.512 44.512 44.600 -0.088 RESID 224 (G): H 8.376 8.376 8.446 -0.070 RESID 225 (A): N 123.599 123.599 128.050 -4.451 RESID 225 (A): C 177.341 177.341 177.013 0.328 RESID 225 (A): CA 51.878 51.878 51.077 0.801 RESID 225 (A): CB 19.169 19.169 18.893 0.276 RESID 225 (A): H 7.959 7.959 8.644 -0.685 RESID 226 (A): N 123.218 123.218 127.905 -4.687 RESID 226 (A): HA 4.350 4.350 4.369 -0.019 RESID 226 (A): C 177.520 177.520 176.618 0.902 RESID 226 (A): CA 52.535 52.535 52.173 0.362 RESID 226 (A): CB 19.171 19.171 17.327 1.844 RESID 226 (A): H 8.169 8.169 8.612 -0.443 RESID 227 (I): N 120.086 120.086 117.545 2.541 RESID 227 (I): HA 4.201 4.201 4.344 -0.143 RESID 227 (I): C 174.814 174.814 176.764 -1.950 RESID 227 (I): CA 60.929 60.929 61.777 -0.848 RESID 227 (I): CB 38.872 38.872 38.968 -0.096 RESID 227 (I): H 8.037 8.037 8.035 0.002 RESID 228 (T): N 117.224 117.224 114.767 2.457 RESID 228 (T): HA 4.203 4.203 4.578 -0.375 RESID 228 (T): CA 57.108 57.108 63.372 -6.264 RESID 228 (T): CB 69.945 69.945 68.661 1.284 RESID 228 (T): H 7.775 7.775 8.359 -0.584 RESID 229 (P): HA 4.750 4.750 4.454 0.296 RESID 229 (P): CA 62.480 62.480 63.643 -1.163 RESID 229 (P): CB 33.995 33.995 31.838 2.157 RESID 230 (L): N 123.629 123.629 122.355 1.274 RESID 230 (L): CA 53.076 53.076 51.725 1.351 RESID 230 (L): CB 40.608 40.608 42.934 -2.326 RESID 230 (L): H 8.453 8.453 7.405 1.048 RESID 231 (P): HA 4.412 4.412 4.776 -0.364 RESID 231 (P): C 176.571 176.571 177.154 -0.583 RESID 231 (P): CA 63.225 63.225 62.745 0.480 RESID 231 (P): CB 31.191 31.191 31.790 -0.599 RESID 232 (S): N 115.169 115.169 120.648 -5.479 RESID 232 (S): HA 4.450 4.450 3.996 0.454 RESID 232 (S): CA 58.604 58.604 60.323 -1.719 RESID 232 (S): CB 63.962 63.962 62.487 1.474 RESID 232 (S): H 8.280 8.280 8.815 -0.535 RESID 233 (T): N 115.155 115.155 113.239 1.916 RESID 233 (T): HA 4.351 4.351 3.910 0.441 RESID 233 (T): C 177.237 177.237 173.602 3.635 RESID 233 (T): CA 61.939 61.939 63.319 -1.380 RESID 233 (T): CB 68.986 68.986 67.989 0.997 RESID 233 (T): H 8.096 8.096 8.089 0.007 RESID 234 (Q): N 122.040 122.040 121.327 0.713 RESID 234 (Q): HA 4.681 4.681 4.612 0.069 RESID 234 (Q): C 176.177 176.177 175.635 0.542 RESID 234 (Q): CA 55.861 55.861 56.007 -0.146 RESID 234 (Q): CB 28.583 28.583 28.319 0.264 RESID 234 (Q): H 8.256 8.256 8.512 -0.256 RESID 235 (N): N 119.506 119.506 120.909 -1.403 RESID 235 (N): HA 4.775 4.775 4.792 -0.017 RESID 235 (N): C 174.974 174.974 175.107 -0.133 RESID 235 (N): CA 53.191 53.191 52.906 0.285 RESID 235 (N): CB 38.511 38.511 39.069 -0.558 RESID 235 (N): H 8.346 8.346 8.450 -0.104 RESID 236 (G): N 109.378 109.378 109.163 0.215 RESID 236 (G): CA 44.023 44.023 45.118 -1.095 RESID 236 (G): H 7.939 7.939 7.725 0.214 RESID 237 (P): HA 4.336 4.336 4.434 -0.098 RESID 237 (P): C 175.942 175.942 175.847 0.095 RESID 237 (P): CA 62.797 62.797 62.346 0.451 RESID 237 (P): CB 27.421 27.421 32.311 -4.890 RESID 238 (V): N 120.535 120.535 123.644 -3.109 RESID 238 (V): HA 4.195 4.195 4.130 0.065 RESID 238 (V): C 173.775 173.775 174.888 -1.113 RESID 238 (V): CA 61.173 61.173 61.948 -0.775 RESID 238 (V): CB 38.328 38.328 33.020 5.308 RESID 238 (V): H 7.986 7.986 7.844 0.142 RESID 239 (F): N 123.522 123.522 124.668 -1.146 RESID 239 (F): HA 5.539 5.539 5.389 0.150 RESID 239 (F): C 174.207 174.207 174.909 -0.702 RESID 239 (F): CA 56.993 56.993 56.568 0.425 RESID 239 (F): CB 41.743 41.743 41.017 0.726 RESID 239 (F): H 8.927 8.927 8.886 0.041 RESID 240 (A): N 120.871 120.871 126.598 -5.727 RESID 240 (A): HA 5.352 5.352 5.652 -0.300 RESID 240 (A): C 174.639 174.639 175.879 -1.240 RESID 240 (A): CA 49.736 49.736 50.154 -0.418 RESID 240 (A): CB 23.480 23.480 22.011 1.469 RESID 240 (A): H 9.398 9.398 9.215 0.183 RESID 241 (K): N 121.227 121.227 126.123 -4.896 RESID 241 (K): HA 5.373 5.373 4.797 0.576 RESID 241 (K): C 176.772 176.772 176.016 0.756 RESID 241 (K): CA 53.128 53.128 55.119 -1.991 RESID 241 (K): CB 34.850 34.850 33.939 0.911 RESID 241 (K): H 8.947 8.947 8.802 0.145 RESID 242 (A): N 126.833 126.833 130.355 -3.522 RESID 242 (A): HA 4.764 4.764 4.427 0.337 RESID 242 (A): C 178.506 178.506 176.921 1.585 RESID 242 (A): CA 52.788 52.788 52.302 0.486 RESID 242 (A): CB 19.084 19.084 18.903 0.181 RESID 242 (A): H 9.373 9.373 8.860 0.513 RESID 243 (I): N 118.731 118.731 119.866 -1.135 RESID 243 (I): HA 4.454 4.454 4.380 0.074 RESID 243 (I): C 174.773 174.773 175.994 -1.221 RESID 243 (I): CA 60.613 60.613 61.422 -0.809 RESID 243 (I): CB 39.232 39.232 39.131 0.101 RESID 243 (I): H 8.933 8.933 8.207 0.726 RESID 244 (Q): N 121.616 121.616 119.761 1.855 RESID 244 (Q): HA 4.283 4.283 4.545 -0.262 RESID 244 (Q): C 172.815 172.815 174.467 -1.652 RESID 244 (Q): CA 54.750 54.750 54.455 0.295 RESID 244 (Q): CB 31.469 31.469 32.685 -1.216 RESID 244 (Q): H 7.438 7.438 7.977 -0.539 RESID 245 (K): N 124.215 124.215 123.170 1.045 RESID 245 (K): HA 3.962 3.962 4.319 -0.357 RESID 245 (K): C 175.679 175.679 176.289 -0.610 RESID 245 (K): CA 56.413 56.413 57.121 -0.708 RESID 245 (K): CB 32.847 32.847 33.237 -0.390 RESID 245 (K): H 8.318 8.318 8.448 -0.130 RESID 246 (R): N 127.327 127.327 121.284 6.043 RESID 246 (R): HA 4.221 4.221 4.765 -0.544 RESID 246 (R): CA 56.279 56.279 54.913 1.366 RESID 246 (R): CB 32.987 32.987 32.920 0.067 RESID 246 (R): H 9.248 9.248 8.797 0.451 RESID 249 (C): HA 4.260 4.260 4.289 -0.029 RESID 249 (C): CA 55.886 55.886 56.845 -0.959 RESID 249 (C): CB 34.146 34.146 29.906 4.240 RESID 250 (A): HA 3.926 3.926 4.102 -0.176 RESID 250 (A): CA 54.344 54.344 54.801 -0.457 RESID 250 (A): CB 18.342 18.342 18.805 -0.463 RESID 251 (Y): N 110.618 110.618 112.192 -1.574 RESID 251 (Y): HA 4.489 4.489 4.632 -0.143 RESID 251 (Y): C 175.286 175.286 175.286 0.000 RESID 251 (Y): CA 56.137 56.137 57.320 -1.183 RESID 251 (Y): CB 37.203 37.203 38.369 -1.166 RESID 251 (Y): H 7.037 7.037 7.729 -0.692 RESID 252 (D): N 121.835 121.835 121.021 0.814 RESID 252 (D): HA 4.763 4.763 4.859 -0.096 RESID 252 (D): CA 52.351 52.351 53.614 -1.263 RESID 252 (D): CB 39.995 39.995 39.490 0.505 RESID 252 (D): H 7.339 7.339 7.920 -0.581 RESID 253 (K): N 123.177 123.177 118.654 4.523 RESID 253 (K): HA 4.270 4.270 4.153 0.117 RESID 253 (K): C 177.724 177.724 177.076 0.648 RESID 253 (K): CA 57.036 57.036 58.185 -1.149 RESID 253 (K): H 8.396 8.396 8.042 0.354 RESID 254 (T): N 108.317 108.317 109.181 -0.864 RESID 254 (T): HA 4.517 4.517 4.376 0.141 RESID 254 (T): C 174.012 174.012 173.877 0.135 RESID 254 (T): CA 61.036 61.036 61.769 -0.733 RESID 254 (T): CB 69.307 69.307 69.128 0.179 RESID 254 (T): H 8.217 8.217 7.950 0.267 RESID 255 (A): N 124.762 124.762 125.124 -0.362 RESID 255 (A): HA 4.524 4.524 4.816 -0.292 RESID 255 (A): C 176.630 176.630 176.380 0.250 RESID 255 (A): CA 51.352 51.352 51.347 0.005 RESID 255 (A): CB 20.135 20.135 19.545 0.590 RESID 255 (A): H 7.096 7.096 7.496 -0.400 RESID 256 (L): N 124.379 124.379 124.503 -0.124 RESID 256 (L): HA 4.328 4.328 4.334 -0.006 RESID 256 (L): C 176.007 176.007 176.146 -0.139 RESID 256 (L): CA 53.502 53.502 54.607 -1.105 RESID 256 (L): CB 44.665 44.665 43.691 0.974 RESID 256 (L): H 8.889 8.889 8.495 0.394 RESID 257 (A): N 129.619 129.619 127.197 2.422 RESID 257 (A): HA 4.445 4.445 4.851 -0.406 RESID 257 (A): C 176.813 176.813 176.494 0.319 RESID 257 (A): CA 51.179 51.179 51.094 0.085 RESID 257 (A): CB 18.973 18.973 19.221 -0.248 RESID 257 (A): H 8.529 8.529 8.179 0.350 RESID 258 (L): N 119.300 119.300 123.943 -4.643 RESID 258 (L): HA 4.782 4.782 4.709 0.073 RESID 258 (L): CA 53.259 53.259 53.866 -0.607 RESID 258 (L): CB 45.972 45.972 46.141 -0.169 RESID 258 (L): H 8.505 8.505 8.252 0.253 RESID 259 (E): N 123.919 123.919 120.607 3.312 RESID 259 (E): HA 4.516 4.516 4.602 -0.086 RESID 259 (E): C 175.795 175.795 175.000 0.795 RESID 259 (E): CA 52.896 52.896 54.438 -1.542 RESID 259 (E): H 8.943 8.943 8.569 0.374 RESID 260 (V): N 122.122 122.122 121.695 0.427 RESID 260 (V): HA 2.923 2.923 4.251 -1.328 RESID 260 (V): C 177.964 177.964 177.035 0.929 RESID 260 (V): CA 65.417 65.417 63.510 1.907 RESID 260 (V): CB 30.668 30.668 29.883 0.785 RESID 260 (V): H 8.956 8.956 8.496 0.460 RESID 261 (G): N 116.009 116.009 117.696 -1.687 RESID 261 (G): C 176.288 176.288 173.293 2.995 RESID 261 (G): CA 44.210 44.210 44.779 -0.569 RESID 261 (G): H 8.799 8.799 8.893 -0.094 RESID 262 (D): N 121.945 121.945 120.028 1.917 RESID 262 (D): HA 4.423 4.423 5.002 -0.579 RESID 262 (D): C 175.381 175.381 174.930 0.451 RESID 262 (D): CA 55.243 55.243 51.995 3.248 RESID 262 (D): CB 41.819 41.819 43.594 -1.776 RESID 262 (D): H 8.180 8.180 7.657 0.523 RESID 263 (I): N 121.452 121.452 122.287 -0.835 RESID 263 (I): HA 4.707 4.707 4.360 0.347 RESID 263 (I): C 174.996 174.996 175.929 -0.933 RESID 263 (I): CA 59.289 59.289 59.594 -0.305 RESID 263 (I): CB 36.987 36.987 38.103 -1.117 RESID 263 (I): H 8.460 8.460 8.534 -0.074 RESID 264 (V): N 128.756 128.756 129.161 -0.405 RESID 264 (V): HA 4.309 4.309 4.056 0.253 RESID 264 (V): C 175.486 175.486 174.482 1.004 RESID 264 (V): CA 59.091 59.091 61.572 -2.481 RESID 264 (V): CB 34.541 34.541 31.800 2.740 RESID 264 (V): H 9.479 9.479 9.244 0.235 RESID 265 (K): N 128.101 128.101 129.983 -1.882 RESID 265 (K): HA 4.342 4.342 4.393 -0.051 RESID 265 (K): C 175.531 175.531 174.700 0.831 RESID 265 (K): CA 55.620 55.620 55.305 0.315 RESID 265 (K): CB 33.149 33.149 33.082 0.067 RESID 265 (K): H 8.715 8.715 8.497 0.218 RESID 266 (V): N 129.537 129.537 128.617 0.920 RESID 266 (V): HA 4.333 4.333 4.488 -0.155 RESID 266 (V): C 176.166 176.166 175.530 0.636 RESID 266 (V): CA 63.339 63.339 61.021 2.318 RESID 266 (V): CB 30.712 30.712 34.881 -4.169 RESID 266 (V): H 9.073 9.073 8.453 0.620 RESID 267 (T): N 120.020 120.020 121.860 -1.840 RESID 267 (T): HA 4.189 4.189 4.312 -0.123 RESID 267 (T): C 176.054 176.054 174.264 1.790 RESID 267 (T): CA 62.204 62.204 64.237 -2.033 RESID 267 (T): CB 68.200 68.200 69.641 -1.441 RESID 267 (T): H 9.130 9.130 8.617 0.513 RESID 268 (R): N 120.839 120.839 119.854 0.985 RESID 268 (R): HA 4.236 4.236 4.716 -0.480 RESID 268 (R): CA 56.321 56.321 54.505 1.816 RESID 268 (R): CB 33.049 33.049 32.632 0.417 RESID 268 (R): H 7.631 7.631 7.405 0.226 RESID 269 (M): N 125.443 125.443 122.190 3.253 RESID 269 (M): C 174.392 174.392 175.345 -0.953 RESID 269 (M): H 8.532 8.532 8.445 0.087 RESID 270 (N): N 119.125 119.125 122.965 -3.840 RESID 270 (N): HA 4.546 4.546 4.914 -0.368 RESID 270 (N): C 172.133 172.133 176.611 -4.478 RESID 270 (N): CA 53.639 53.639 52.659 0.980 RESID 270 (N): CB 39.845 39.845 39.308 0.537 RESID 270 (N): H 6.631 6.631 8.791 -2.160 RESID 271 (I): N 122.532 122.532 121.993 0.539 RESID 271 (I): HA 4.417 4.417 3.932 0.485 RESID 271 (I): CA 63.348 63.348 63.267 0.081 RESID 271 (I): CB 38.198 38.198 37.451 0.747 RESID 271 (I): H 8.565 8.565 8.722 -0.157 RESID 272 (N): HA 4.527 4.527 4.591 -0.064 RESID 272 (N): C 176.259 176.259 176.361 -0.102 RESID 272 (N): CA 53.225 53.225 53.708 -0.483 RESID 272 (N): CB 37.565 37.565 38.574 -1.008 RESID 273 (G): N 107.043 107.043 109.263 -2.220 RESID 273 (G): C 173.216 173.216 172.494 0.722 RESID 273 (G): CA 45.299 45.299 44.838 0.461 RESID 273 (G): H 8.086 8.086 7.950 0.136 RESID 274 (Q): N 120.624 120.624 118.548 2.076 RESID 274 (Q): HA 4.551 4.551 4.374 0.177 RESID 274 (Q): C 175.039 175.039 174.770 0.269 RESID 274 (Q): CA 54.556 54.556 54.810 -0.254 RESID 274 (Q): CB 33.698 33.698 31.577 2.121 RESID 274 (Q): H 8.045 8.045 7.686 0.359 RESID 275 (W): N 125.596 125.596 123.815 1.781 RESID 275 (W): HA 4.588 4.588 4.819 -0.231 RESID 275 (W): C 172.832 172.832 175.763 -2.931 RESID 275 (W): CA 55.296 55.296 54.638 0.659 RESID 275 (W): CB 31.393 31.393 30.081 1.312 RESID 275 (W): H 8.484 8.484 8.148 0.336 RESID 276 (E): N 119.012 119.012 119.439 -0.427 RESID 276 (E): HA 5.190 5.190 5.163 0.027 RESID 276 (E): C 176.553 176.553 176.316 0.237 RESID 276 (E): CA 54.288 54.288 55.753 -1.465 RESID 276 (E): CB 32.851 32.851 31.908 0.943 RESID 276 (E): H 8.643 8.643 8.363 0.280 RESID 277 (G): N 111.364 111.364 111.674 -0.310 RESID 277 (G): C 170.707 170.707 172.462 -1.755 RESID 277 (G): CA 46.723 46.723 44.077 2.646 RESID 277 (G): H 9.072 9.072 9.160 -0.088 RESID 278 (E): N 117.733 117.733 124.061 -6.328 RESID 278 (E): HA 5.748 5.748 4.742 1.006 RESID 278 (E): C 176.051 176.051 175.333 0.718 RESID 278 (E): CA 53.620 53.620 55.286 -1.666 RESID 278 (E): CB 33.742 33.742 30.411 3.331 RESID 278 (E): H 8.810 8.810 8.337 0.473 RESID 279 (V): N 123.834 123.834 123.945 -0.111 RESID 279 (V): HA 4.404 4.404 4.384 0.020 RESID 279 (V): C 175.289 175.289 175.656 -0.367 RESID 279 (V): CA 61.166 61.166 59.260 1.906 RESID 279 (V): CB 34.123 34.123 35.531 -1.408 RESID 279 (V): H 8.887 8.887 8.363 0.524 RESID 280 (N): N 126.025 126.025 121.226 4.799 RESID 280 (N): HA 4.435 4.435 4.520 -0.085 RESID 280 (N): C 175.205 175.205 175.771 -0.566 RESID 280 (N): CA 45.615 45.615 54.288 -8.673 RESID 280 (N): CB 37.386 37.386 37.144 0.242 RESID 280 (N): H 9.322 9.322 9.013 0.309 RESID 281 (G): N 104.588 104.588 109.930 -5.342 RESID 281 (G): C 173.944 173.944 173.134 0.810 RESID 281 (G): CA 45.224 45.224 45.133 0.091 RESID 281 (G): H 8.768 8.768 8.600 0.168 RESID 282 (R): N 122.567 122.567 119.277 3.290 RESID 282 (R): HA 4.559 4.559 4.412 0.147 RESID 282 (R): C 174.350 174.350 173.404 0.946 RESID 282 (R): CA 54.933 54.933 55.848 -0.915 RESID 282 (R): CB 31.765 31.765 32.388 -0.623 RESID 282 (R): H 8.149 8.149 8.002 0.147 RESID 283 (K): N 121.565 121.565 123.780 -2.215 RESID 283 (K): HA 5.584 5.584 5.345 0.239 RESID 283 (K): CA 54.143 54.143 55.173 -1.030 RESID 283 (K): CB 36.040 36.040 32.858 3.182 RESID 283 (K): H 8.424 8.424 8.473 -0.049 RESID 284 (G): C 173.006 173.006 172.436 0.570 RESID 284 (G): CA 45.886 45.886 44.608 1.278 RESID 285 (L): N 119.673 119.673 120.504 -0.831 RESID 285 (L): HA 5.718 5.718 5.718 -0.000 RESID 285 (L): C 178.657 178.657 176.459 2.198 RESID 285 (L): CA 53.656 53.656 53.954 -0.298 RESID 285 (L): CB 44.813 44.813 43.590 1.223 RESID 285 (L): H 8.734 8.734 8.596 0.138 RESID 286 (F): N 118.785 118.785 117.079 1.706 RESID 286 (F): HA 4.521 4.521 4.999 -0.478 RESID 286 (F): CA 57.592 57.592 54.727 2.865 RESID 286 (F): CB 40.669 40.669 39.614 1.055 RESID 286 (F): H 9.120 9.120 7.726 1.394 RESID 287 (P): HA 4.385 4.385 3.924 0.461 RESID 287 (P): CA 62.814 62.814 61.605 1.208 RESID 287 (P): CB 32.133 32.133 32.417 -0.284 RESID 288 (F): C 174.837 174.837 176.183 -1.346 RESID 288 (F): CA 59.020 59.020 57.928 1.092 RESID 288 (F): CB 34.987 34.987 37.897 -2.909 RESID 289 (T): N 107.865 107.865 111.962 -4.097 RESID 289 (T): HA 3.589 3.589 4.419 -0.830 RESID 289 (T): C 176.125 176.125 175.438 0.687 RESID 289 (T): CA 62.243 62.243 63.826 -1.583 RESID 289 (T): CB 69.365 69.365 68.773 0.592 RESID 289 (T): H 6.453 6.453 8.084 -1.631 RESID 290 (H): N 119.462 119.462 119.650 -0.188 RESID 290 (H): HA 4.196 4.196 4.536 -0.340 RESID 290 (H): C 175.165 175.165 174.445 0.720 RESID 290 (H): CA 57.635 57.635 57.499 0.136 RESID 290 (H): CB 29.840 29.840 30.704 -0.865 RESID 290 (H): H 7.835 7.835 8.081 -0.246 RESID 291 (V): N 110.050 110.050 112.246 -2.196 RESID 291 (V): HA 5.445 5.445 4.938 0.507 RESID 291 (V): C 173.386 173.386 175.050 -1.664 RESID 291 (V): CA 57.794 57.794 58.818 -1.024 RESID 291 (V): CB 35.784 35.784 34.201 1.583 RESID 291 (V): H 7.562 7.562 7.446 0.116 RESID 292 (K): N 119.445 119.445 121.723 -2.278 RESID 292 (K): HA 4.857 4.857 4.717 0.140 RESID 292 (K): C 176.512 176.512 175.621 0.891 RESID 292 (K): CA 54.647 54.647 54.577 0.070 RESID 292 (K): CB 35.665 35.665 34.905 0.760 RESID 292 (K): H 8.753 8.753 8.307 0.446 RESID 293 (I): N 128.707 128.707 126.162 2.545 RESID 293 (I): HA 4.509 4.509 4.330 0.179 RESID 293 (I): C 175.666 175.666 176.704 -1.038 RESID 293 (I): CA 62.563 62.563 61.215 1.348 RESID 293 (I): CB 38.076 38.076 36.081 1.995 RESID 293 (I): H 9.107 9.107 8.966 0.141 RESID 294 (F): N 126.638 126.638 127.887 -1.249 RESID 294 (F): HA 4.898 4.898 4.974 -0.076 RESID 294 (F): C 175.838 175.838 173.649 2.189 RESID 294 (F): CA 56.335 56.335 55.169 1.166 RESID 294 (F): CB 41.196 41.196 40.552 0.644 RESID 294 (F): H 8.716 8.716 8.518 0.199 RESID 295 (D): N 122.961 122.961 120.619 2.342 RESID 295 (D): HA 5.003 5.003 4.777 0.226 RESID 295 (D): CA 50.602 50.602 51.619 -1.017 RESID 295 (D): CB 40.754 40.754 41.361 -0.606 RESID 295 (D): H 8.418 8.418 8.409 0.009 RESID 296 (P): HA 4.524 4.524 4.205 0.319 RESID 296 (P): C 176.807 176.807 176.587 0.220 RESID 296 (P): CA 62.987 62.987 63.566 -0.579 RESID 296 (P): CB 32.033 32.033 32.187 -0.154 RESID 297 (Q): N 120.729 120.729 119.655 1.074 RESID 297 (Q): HA 4.274 4.274 4.348 -0.074 RESID 297 (Q): CA 56.427 56.427 54.521 1.906 RESID 297 (Q): CB 28.819 28.819 27.336 1.483 RESID 297 (Q): H 8.551 8.551 8.062 0.489 RESID 299 (P): C 176.936 176.936 176.079 0.857 RESID 299 (P): CA 63.406 63.406 63.322 0.084 RESID 299 (P): CB 31.421 31.421 32.052 -0.631 RESID 300 (D): N 119.609 119.609 118.853 0.756 RESID 300 (D): C 176.344 176.344 177.025 -0.681 RESID 300 (D): CA 54.178 54.178 56.169 -1.991 RESID 300 (D): CB 40.661 40.661 41.117 -0.457 RESID 300 (D): H 8.239 8.239 8.294 -0.055 RESID 301 (E): N 120.462 120.462 117.078 3.384 RESID 301 (E): CA 56.188 56.188 56.355 -0.167 RESID 301 (E): CB 29.507 29.507 31.238 -1.731 RESID 301 (E): H 8.084 8.084 8.114 -0.030 N HA C CA CB H RESID 3 (S): ----- 0.170 0.126 -0.946 0.443 ----- RESID 4 (A): 1.792 0.020 ----- 0.473 1.027 0.315 RESID 5 (R): -7.209 -0.153 1.265 0.160 -1.161 0.393 RESID 6 (F): -5.050 -0.018 -1.366 -0.174 -0.429 -0.548 RESID 7 (D): -2.416 0.114 ----- -2.728 -0.060 0.255 RESID 8 (S): ----- -0.393 -1.265 0.427 -0.889 ----- RESID 9 (S): -0.510 -0.040 1.834 1.367 1.026 0.541 RESID 10 (D): 1.094 -0.128 -1.833 0.149 -1.853 -0.285 RESID 11 (R): -0.652 -0.676 -0.305 -0.963 13.052 -0.773 RESID 12 (S): -1.358 0.471 1.274 0.358 0.210 -0.173 RESID 13 (A): 0.602 -0.106 1.281 0.339 -0.639 -0.130 RESID 14 (W): -4.498 0.094 -0.079 -0.402 1.754 -0.606 RESID 15 (Y): -2.630 0.391 0.109 -1.730 -1.254 0.268 RESID 16 (M): 1.043 0.081 ----- -0.704 8.825 0.357 RESID 17 (G): ----- ----- ----- 0.387 ----- ----- RESID 18 (P): ----- 0.149 0.602 0.085 -1.653 ----- RESID 19 (V): 1.993 -0.130 0.750 0.873 -0.265 -0.067 RESID 20 (S): 13.388 0.247 ----- -0.255 2.418 0.729 RESID 21 (R): 0.277 -0.516 -0.039 -0.145 0.165 0.919 RESID 22 (Q): -1.516 -0.033 ----- 0.132 1.062 -0.030 RESID 23 (E): 2.829 -0.118 0.518 0.422 2.694 0.593 RESID 24 (A): -0.264 -0.176 -0.978 0.048 -0.626 0.310 RESID 25 (Q): 1.008 -0.141 0.153 1.428 0.788 0.242 RESID 26 (T): 1.006 -0.263 0.184 2.123 -0.111 0.692 RESID 27 (R): 0.046 -0.279 0.762 0.704 0.018 0.314 RESID 28 (L): -3.245 -0.207 1.337 1.948 2.103 0.157 RESID 29 (Q): 0.606 -0.288 0.994 2.091 0.388 0.822 RESID 30 (G): 1.976 ----- 0.818 0.038 ----- 0.517 RESID 31 (Q): -2.037 0.523 1.595 -3.801 2.278 -0.629 RESID 32 (R): 4.150 -0.337 0.369 1.392 -1.511 0.582 RESID 33 (H): 5.282 0.270 1.697 -0.878 -0.397 0.757 RESID 34 (G): 4.711 ----- 3.010 0.524 ----- 0.314 RESID 35 (M): 5.301 -0.185 -0.464 1.137 -2.960 0.948 RESID 36 (F): 6.384 0.220 -0.649 0.354 2.431 0.512 RESID 37 (L): -0.691 -0.371 -0.532 0.635 -0.887 0.095 RESID 38 (V): -1.322 0.495 -1.585 -0.368 -0.002 0.413 RESID 39 (R): -3.224 0.595 1.245 -0.571 1.828 1.324 RESID 40 (D): 0.628 -0.001 0.276 -0.538 -0.509 0.226 RESID 41 (S): -3.072 0.086 ----- -1.361 -0.008 -0.578 RESID 42 (S): 4.318 -0.159 ----- 0.492 0.619 1.661 RESID 43 (T): ----- -0.362 ----- 1.141 -0.338 ----- RESID 44 (C): ----- 0.217 ----- -4.080 11.125 ----- RESID 45 (P): ----- -0.163 0.761 -0.182 -0.703 ----- RESID 46 (G): 9.801 ----- 1.968 0.821 ----- 0.713 RESID 47 (D): 2.371 0.252 2.022 0.065 -3.654 0.508 RESID 48 (Y): 1.098 0.382 -1.509 0.739 1.153 -0.307 RESID 49 (V): -0.088 0.204 -0.071 -0.867 0.530 0.888 RESID 50 (L): -1.032 -0.144 -0.403 -0.489 1.439 0.101 RESID 51 (S): 2.268 0.635 -0.188 1.706 1.040 -0.172 RESID 52 (V): -3.604 0.460 -0.298 -1.046 1.850 0.169 RESID 53 (S): -2.270 0.247 0.857 -0.365 -0.135 -0.385 RESID 54 (E): 4.114 -0.490 -0.321 1.701 -1.466 0.770 RESID 55 (N): 8.364 0.121 -0.001 0.260 -0.396 -0.039 RESID 56 (S): 1.414 0.098 0.469 0.160 -0.200 2.130 RESID 57 (R): 2.206 0.767 0.901 -0.805 0.428 -0.272 RESID 58 (V): -1.405 0.373 -0.480 -0.763 3.356 0.005 RESID 59 (S): 0.690 0.206 -1.174 -1.807 2.912 1.073 RESID 60 (H): -4.805 0.197 0.037 -0.441 3.104 -0.481 RESID 61 (Y): 0.007 0.031 ----- 0.675 2.143 0.079 RESID 62 (I): ----- -0.011 -0.544 0.158 -0.381 ----- RESID 63 (I): -0.439 0.065 0.853 -0.489 1.634 0.399 RESID 64 (N): -3.747 -0.994 0.179 0.892 1.175 0.435 RESID 65 (S): 4.479 -0.222 -0.077 0.850 -0.343 0.757 RESID 66 (L): -1.239 -0.039 ----- 0.054 0.211 -0.648 RESID 68 (N): ----- -0.194 -0.890 -0.120 -0.909 ----- RESID 69 (R): -2.911 -0.024 ----- 0.143 -0.215 0.436 RESID 70 (R): 0.215 0.061 0.658 1.802 -2.156 -0.508 RESID 71 (F): -0.391 -0.085 -0.595 1.282 0.924 0.556 RESID 72 (K): -0.008 0.568 -0.774 -0.773 1.336 0.396 RESID 73 (I): -5.215 0.103 -0.890 -1.728 2.574 0.229 RESID 74 (G): -0.707 ----- 0.480 0.462 ----- -0.157 RESID 75 (D): 3.735 0.044 0.852 -0.548 -2.037 0.123 RESID 76 (Q): -0.801 ----- -0.801 -1.021 1.494 0.669 RESID 77 (E): -2.993 ----- 0.432 -0.879 2.138 -0.529 RESID 78 (F): -3.403 -0.044 -0.617 0.482 4.276 0.736 RESID 79 (D): 0.097 -0.072 -1.888 -0.303 0.579 0.460 RESID 80 (H): -4.903 -0.136 -0.951 -0.735 0.874 -0.296 RESID 81 (L): 0.198 -0.289 ----- -1.310 -0.526 -0.186 RESID 82 (P): ----- -0.167 -1.503 1.869 -0.117 ----- RESID 83 (A): 5.072 -0.106 1.033 0.867 0.093 0.969 RESID 84 (L): 5.662 -0.957 -0.428 1.202 1.575 -0.286 RESID 85 (L): -0.646 -0.352 0.087 0.069 0.092 0.411 RESID 86 (E): -2.339 -0.406 1.271 0.511 0.046 0.939 RESID 87 (F): -0.166 -0.015 2.345 1.633 0.982 0.394 RESID 88 (Y): 0.031 0.668 -1.839 3.090 -0.164 -0.173 RESID 89 (K): -2.235 0.376 1.507 0.951 1.796 0.016 RESID 90 (I): -0.294 0.076 -1.691 -1.326 2.244 -0.533 RESID 91 (H): -0.749 0.066 -2.424 -2.083 -1.556 -0.018 RESID 92 (Y): 0.941 -0.148 1.565 0.069 3.297 0.528 RESID 93 (L): 1.367 -0.168 -2.784 -0.556 -3.584 -0.065 RESID 94 (D): 1.528 0.282 0.158 2.507 1.996 0.313 RESID 95 (T): -11.562 0.353 1.577 -3.361 2.578 0.595 RESID 96 (T): 4.422 0.338 -0.240 -0.543 -0.537 0.308 RESID 97 (T): 1.133 0.530 0.914 0.680 -0.264 -0.960 RESID 98 (L): -5.844 0.004 1.331 4.383 0.541 0.865 RESID 99 (I): -0.470 0.345 -0.978 0.157 1.508 0.809 RESID 100 (E): -2.471 ----- ----- -0.353 -1.958 -0.800 RESID 101 (P): ----- 1.358 -0.012 -9.020 -0.372 ----- RESID 102 (A): 2.424 0.282 ----- -0.160 -0.810 0.256 RESID 103 (P): ----- -0.086 ----- -0.628 -0.082 ----- RESID 104 (R): ----- -0.331 ----- -0.349 ----- ----- RESID 106 (P): ----- ----- -1.244 -5.944 0.505 ----- RESID 107 (S): 1.126 ----- ----- 5.014 -0.993 -0.200 RESID 109 (P): ----- ----- -0.168 -2.176 -0.744 ----- RESID 110 (M): 6.543 ----- 0.497 0.362 0.515 0.744 RESID 111 (G): -0.614 ----- 3.381 0.298 ----- 0.656 RESID 112 (S): -3.585 ----- ----- -1.758 -0.606 0.176 RESID 113 (V): ----- ----- -0.034 ----- ----- ----- RESID 114 (S): -5.942 ----- -0.435 -0.598 -0.397 -0.850 RESID 115 (A): 2.783 ----- ----- 0.835 -2.080 0.318 RESID 119 (P): ----- ----- 1.068 ----- ----- ----- RESID 120 (T): 0.765 ----- -0.039 -0.099 0.094 0.075 RESID 121 (A): -5.369 ----- ----- -1.013 -0.877 -0.093 RESID 122 (E): ----- ----- 1.539 ----- ----- ----- RESID 123 (D): -8.099 ----- 0.720 -0.117 0.578 -0.544 RESID 124 (N): -0.643 ----- 1.611 0.019 -2.957 0.188 RESID 125 (L): 1.286 ----- -0.513 -1.005 0.427 -0.584 RESID 126 (E): 4.205 ----- -0.058 -1.835 0.189 0.278 RESID 127 (Y): 0.880 ----- 2.116 -0.416 1.811 0.377 RESID 128 (V): -11.516 ----- -1.217 -2.912 -0.280 0.199 RESID 129 (R): -4.334 ----- 1.184 -1.202 -0.310 0.776 RESID 130 (T): 5.871 ----- ----- 0.190 -1.845 -0.215 RESID 131 (L): 0.371 ----- -2.904 -0.113 0.399 0.811 RESID 132 (Y): -7.131 ----- -2.089 -5.798 2.946 -0.344 RESID 133 (D): -1.488 ----- 1.651 -1.067 0.973 -0.036 RESID 134 (F): -2.973 ----- ----- -2.341 -0.507 1.938 RESID 136 (G): ----- ----- -3.070 ----- ----- ----- RESID 137 (N): 2.907 ----- 0.946 -10.035 ----- 1.100 RESID 138 (D): 1.623 ----- 2.475 -0.194 ----- -0.050 RESID 139 (A): 2.844 ----- -0.372 0.341 -1.464 0.048 RESID 140 (E): -2.788 ----- 1.133 -2.055 -1.461 0.112 RESID 141 (D): 2.276 ----- 1.164 1.599 -1.480 -0.243 RESID 142 (L): 0.893 ----- ----- -1.928 -1.415 1.065 RESID 143 (P): ----- ----- 1.709 ----- ----- ----- RESID 144 (F): -7.832 ----- 0.359 -0.111 -0.796 1.091 RESID 145 (K): 3.254 ----- -0.708 -0.772 -1.543 1.319 RESID 146 (K): 4.713 ----- ----- 0.908 -1.010 0.314 RESID 147 (G): ----- ----- 0.931 ----- ----- ----- RESID 148 (E): 1.733 ----- -0.322 1.918 0.943 -0.147 RESID 149 (I): 0.218 ----- 1.912 -1.837 -2.821 0.053 RESID 150 (L): 1.514 ----- ----- -0.707 -1.906 -0.031 RESID 151 (V): ----- ----- -0.147 ----- ----- ----- RESID 152 (I): -3.749 ----- ----- -1.602 -0.798 0.413 RESID 153 (I): -2.597 ----- 1.690 ----- ----- ----- RESID 154 (E): 1.135 ----- -0.408 0.693 0.526 -0.419 RESID 155 (K): -2.223 ----- ----- 0.177 -0.411 -0.893 RESID 157 (E): ----- ----- -0.647 -0.986 0.826 ----- RESID 158 (E): 0.879 ----- 1.957 1.741 -0.732 0.015 RESID 159 (Q): -6.830 ----- 0.562 -1.518 -0.942 -0.037 RESID 160 (W): 0.491 ----- -1.556 -0.145 -0.770 -0.953 RESID 161 (W): -0.595 ----- -0.723 -2.917 0.653 -1.129 RESID 162 (S): -4.122 ----- 0.759 -0.780 1.208 -0.438 RESID 163 (A): 2.229 ----- ----- 0.145 3.153 0.381 RESID 164 (R): -3.659 ----- 0.295 -1.486 3.388 0.308 RESID 165 (N): 2.392 ----- 2.092 -3.332 -0.487 0.106 RESID 166 (K): -1.347 ----- -0.448 -0.135 -1.263 0.347 RESID 167 (D): 3.585 ----- -0.687 -0.971 0.230 -0.975 RESID 168 (G): 1.201 ----- 0.320 0.036 ----- 0.344 RESID 169 (R): 3.074 ----- ----- 0.151 -1.578 0.015 RESID 170 (V): ----- ----- 2.463 ----- ----- ----- RESID 171 (G): -1.412 ----- -1.493 0.462 ----- 0.512 RESID 172 (M): -3.075 ----- 1.611 -1.115 -2.399 0.585 RESID 173 (I): -5.534 ----- ----- -1.520 0.327 0.138 RESID 174 (P): ----- ----- -1.271 5.147 -1.577 ----- RESID 175 (V): 3.928 ----- ----- -8.533 ----- -0.790 RESID 176 (P): ----- ----- -0.347 ----- ----- ----- RESID 177 (Y): -0.164 ----- -0.269 -0.019 -1.586 -0.043 RESID 178 (V): -2.920 ----- -2.192 -1.177 0.668 0.368 RESID 179 (E): -1.475 ----- -0.355 -2.545 2.041 0.474 RESID 180 (K): 2.133 ----- -0.763 0.176 -0.945 0.832 RESID 181 (L): -2.145 ----- -1.114 -3.335 -0.758 -0.142 RESID 182 (V): 11.847 ----- -1.115 -0.732 -0.336 0.345 RESID 183 (R): 5.347 ----- ----- -0.841 0.854 0.087 RESID 184 (S): ----- ----- -0.385 ----- ----- ----- RESID 185 (S): 3.884 ----- ----- 1.871 6.148 -0.120 RESID 190 (H): ----- ----- 1.825 0.092 7.859 ----- RESID 191 (G): -4.091 ----- -1.413 0.715 ----- 0.624 RESID 192 (N): -5.711 -0.380 0.619 5.916 ----- -1.114 RESID 193 (R): -3.539 ----- ----- ----- ----- 0.309 RESID 197 (S): ----- 0.057 -0.940 -1.690 -0.549 ----- RESID 198 (Y): 1.002 0.132 0.117 -1.162 -1.044 -0.190 RESID 199 (G): 3.951 ----- -0.336 0.072 ----- -0.523 RESID 200 (I): 0.409 ----- ----- -1.779 0.619 -0.340 RESID 201 (P): ----- ----- -1.370 -8.275 -3.604 ----- RESID 202 (E): -0.035 ----- ----- 2.783 3.381 -0.533 RESID 203 (P): ----- ----- ----- 0.327 0.582 ----- RESID 204 (A): -0.089 0.089 ----- -1.448 -0.403 0.672 RESID 205 (H): -0.019 ----- -0.355 ----- ----- -0.110 RESID 206 (A): -2.730 -0.448 ----- -11.287 -0.288 -0.433 RESID 207 (Y): -2.389 0.273 ----- -5.904 2.431 -0.489 RESID 208 (A): ----- -0.132 0.656 0.180 -0.481 ----- RESID 209 (Q): -2.679 ----- ----- 6.941 3.204 -0.462 RESID 210 (P): ----- -0.121 ----- -0.200 ----- ----- RESID 211 (Q): ----- -0.240 ----- 0.649 -1.075 ----- RESID 212 (T): ----- ----- 2.985 ----- 0.050 ----- RESID 213 (T): -14.603 ----- ----- -1.481 0.168 -0.298 RESID 214 (T): -0.266 ----- ----- -3.488 1.638 0.032 RESID 215 (P): ----- -0.047 -0.513 -0.121 0.738 ----- RESID 216 (L): -3.729 ----- ----- -4.253 2.446 -0.388 RESID 217 (P): ----- 0.058 0.079 -0.186 0.588 ----- RESID 218 (A): 3.421 0.182 0.333 -0.493 0.707 0.352 RESID 219 (V): 5.209 -0.144 ----- -0.924 0.366 -0.163 RESID 220 (S): 0.033 -0.108 ----- -1.568 0.336 0.351 RESID 221 (G): -2.467 ----- 0.643 0.044 ----- 0.102 RESID 222 (S): -3.171 0.017 ----- -0.106 -0.165 -0.127 RESID 223 (P): ----- -0.168 ----- 1.269 -0.340 ----- RESID 224 (G): -0.825 ----- -0.254 -0.088 ----- -0.070 RESID 225 (A): -4.451 ----- 0.328 0.801 0.276 -0.685 RESID 226 (A): -4.687 -0.019 0.902 0.362 1.844 -0.443 RESID 227 (I): 2.541 -0.143 -1.950 -0.848 -0.096 0.002 RESID 228 (T): 2.457 -0.375 ----- -6.264 1.284 -0.584 RESID 229 (P): ----- 0.296 ----- -1.163 2.157 ----- RESID 230 (L): 1.274 ----- ----- 1.351 -2.326 1.048 RESID 231 (P): ----- -0.364 -0.583 0.480 -0.599 ----- RESID 232 (S): -5.479 0.454 ----- -1.719 1.474 -0.535 RESID 233 (T): 1.916 0.441 3.635 -1.380 0.997 0.007 RESID 234 (Q): 0.713 0.069 0.542 -0.146 0.264 -0.256 RESID 235 (N): -1.403 -0.017 -0.133 0.285 -0.558 -0.104 RESID 236 (G): 0.215 ----- ----- -1.095 ----- 0.214 RESID 237 (P): ----- -0.098 0.095 0.451 -4.890 ----- RESID 238 (V): -3.109 0.065 -1.113 -0.775 5.308 0.142 RESID 239 (F): -1.146 0.150 -0.702 0.425 0.726 0.041 RESID 240 (A): -5.727 -0.300 -1.240 -0.418 1.469 0.183 RESID 241 (K): -4.896 0.576 0.756 -1.991 0.911 0.145 RESID 242 (A): -3.522 0.337 1.585 0.486 0.181 0.513 RESID 243 (I): -1.135 0.074 -1.221 -0.809 0.101 0.726 RESID 244 (Q): 1.855 -0.262 -1.652 0.295 -1.216 -0.539 RESID 245 (K): 1.045 -0.357 -0.610 -0.708 -0.390 -0.130 RESID 246 (R): 6.043 -0.544 ----- 1.366 0.067 0.451 RESID 249 (C): ----- -0.029 ----- -0.959 4.240 ----- RESID 250 (A): ----- -0.176 ----- -0.457 -0.463 ----- RESID 251 (Y): -1.574 -0.143 0.000 -1.183 -1.166 -0.692 RESID 252 (D): 0.814 -0.096 ----- -1.263 0.505 -0.581 RESID 253 (K): 4.523 0.117 0.648 -1.149 ----- 0.354 RESID 254 (T): -0.864 0.141 0.135 -0.733 0.179 0.267 RESID 255 (A): -0.362 -0.292 0.250 0.005 0.590 -0.400 RESID 256 (L): -0.124 -0.006 -0.139 -1.105 0.974 0.394 RESID 257 (A): 2.422 -0.406 0.319 0.085 -0.248 0.350 RESID 258 (L): -4.643 0.073 ----- -0.607 -0.169 0.253 RESID 259 (E): 3.312 -0.086 0.795 -1.542 ----- 0.374 RESID 260 (V): 0.427 -1.328 0.929 1.907 0.785 0.460 RESID 261 (G): -1.687 ----- 2.995 -0.569 ----- -0.094 RESID 262 (D): 1.917 -0.579 0.451 3.248 -1.776 0.523 RESID 263 (I): -0.835 0.347 -0.933 -0.305 -1.117 -0.074 RESID 264 (V): -0.405 0.253 1.004 -2.481 2.740 0.235 RESID 265 (K): -1.882 -0.051 0.831 0.315 0.067 0.218 RESID 266 (V): 0.920 -0.155 0.636 2.318 -4.169 0.620 RESID 267 (T): -1.840 -0.123 1.790 -2.033 -1.441 0.513 RESID 268 (R): 0.985 -0.480 ----- 1.816 0.417 0.226 RESID 269 (M): 3.253 ----- -0.953 ----- ----- 0.087 RESID 270 (N): -3.840 -0.368 -4.478 0.980 0.537 -2.160 RESID 271 (I): 0.539 0.485 ----- 0.081 0.747 -0.157 RESID 272 (N): ----- -0.064 -0.102 -0.483 -1.008 ----- RESID 273 (G): -2.220 ----- 0.722 0.461 ----- 0.136 RESID 274 (Q): 2.076 0.177 0.269 -0.254 2.121 0.359 RESID 275 (W): 1.781 -0.231 -2.931 0.659 1.312 0.336 RESID 276 (E): -0.427 0.027 0.237 -1.465 0.943 0.280 RESID 277 (G): -0.310 ----- -1.755 2.646 ----- -0.088 RESID 278 (E): -6.328 1.006 0.718 -1.666 3.331 0.473 RESID 279 (V): -0.111 0.020 -0.367 1.906 -1.408 0.524 RESID 280 (N): 4.799 -0.085 -0.566 -8.673 0.242 0.309 RESID 281 (G): -5.342 ----- 0.810 0.091 ----- 0.168 RESID 282 (R): 3.290 0.147 0.946 -0.915 -0.623 0.147 RESID 283 (K): -2.215 0.239 ----- -1.030 3.182 -0.049 RESID 284 (G): ----- ----- 0.570 1.278 ----- ----- RESID 285 (L): -0.831 -0.000 2.198 -0.298 1.223 0.138 RESID 286 (F): 1.706 -0.478 ----- 2.865 1.055 1.394 RESID 287 (P): ----- 0.461 ----- 1.208 -0.284 ----- RESID 288 (F): ----- ----- -1.346 1.092 -2.909 ----- RESID 289 (T): -4.097 -0.830 0.687 -1.583 0.592 -1.631 RESID 290 (H): -0.188 -0.340 0.720 0.136 -0.865 -0.246 RESID 291 (V): -2.196 0.507 -1.664 -1.024 1.583 0.116 RESID 292 (K): -2.278 0.140 0.891 0.070 0.760 0.446 RESID 293 (I): 2.545 0.179 -1.038 1.348 1.995 0.141 RESID 294 (F): -1.249 -0.076 2.189 1.166 0.644 0.199 RESID 295 (D): 2.342 0.226 ----- -1.017 -0.606 0.009 RESID 296 (P): ----- 0.319 0.220 -0.579 -0.154 ----- RESID 297 (Q): 1.074 -0.074 ----- 1.906 1.483 0.489 RESID 299 (P): ----- ----- 0.857 0.084 -0.631 ----- RESID 300 (D): 0.756 ----- -0.681 -1.991 -0.457 -0.055 RESID 301 (E): 3.384 ----- ----- -0.167 -1.731 -0.030 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 232 Average Difference: 0.230 +/- 3.621 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 198 Average Difference: -0.015 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 211 Average Difference: -0.117 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 2.162 ppm Count: 267 Average Difference: 0.393 +/- 2.129 ppm DATA CS_STAT_INFO CB RMS: 2.083 ppm Count: 242 Average Difference: -0.382 +/- 2.052 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 231 Average Difference: -0.134 +/- 0.554 ppm