For BMRB entry 19311: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 175.785 -1.485 RESID 13 (T): CA 61.472 61.472 65.578 -4.106 RESID 13 (T): CB 69.201 69.201 68.959 0.242 RESID 14 (D): N 123.228 123.228 120.363 2.865 RESID 14 (D): C 176.245 176.245 177.384 -1.139 RESID 14 (D): CA 53.996 53.996 54.601 -0.605 RESID 14 (D): CB 41.601 41.601 39.940 1.661 RESID 14 (D): H 8.321 8.321 7.884 0.437 RESID 15 (S): N 115.463 115.463 116.515 -1.052 RESID 15 (S): C 175.991 175.991 176.460 -0.469 RESID 15 (S): CA 58.020 58.020 61.162 -3.142 RESID 15 (S): CB 63.080 63.080 63.056 0.024 RESID 15 (S): H 8.403 8.403 7.667 0.736 RESID 16 (V): N 124.538 124.538 121.726 2.812 RESID 16 (V): C 176.097 176.097 176.653 -0.556 RESID 16 (V): CA 62.750 62.750 64.805 -2.055 RESID 16 (V): CB 30.859 30.859 31.591 -0.732 RESID 16 (V): H 8.139 8.139 7.603 0.536 RESID 17 (F): N 119.242 119.242 114.471 4.771 RESID 17 (F): C 176.086 176.086 174.628 1.458 RESID 17 (F): CA 58.934 58.934 57.067 1.867 RESID 17 (F): CB 38.133 38.133 38.836 -0.703 RESID 17 (F): H 7.575 7.575 7.660 -0.085 RESID 18 (L): N 121.292 121.292 123.454 -2.162 RESID 18 (L): C 173.871 173.871 175.383 -1.512 RESID 18 (L): CA 54.048 54.048 54.408 -0.360 RESID 18 (L): CB 41.529 41.529 42.712 -1.183 RESID 18 (L): H 7.586 7.586 7.554 0.032 RESID 19 (Q): N 128.124 128.124 126.815 1.309 RESID 19 (Q): CA 53.131 53.131 52.443 0.688 RESID 19 (Q): CB 30.299 30.299 30.209 0.090 RESID 19 (Q): H 8.893 8.893 8.239 0.654 RESID 20 (P): C 176.974 176.974 176.187 0.787 RESID 20 (P): CA 62.459 62.459 63.793 -1.334 RESID 20 (P): CB 29.693 29.693 31.331 -1.638 RESID 21 (W): N 126.042 126.042 122.732 3.310 RESID 21 (W): C 176.624 176.624 176.162 0.462 RESID 21 (W): CA 58.241 58.241 57.106 1.135 RESID 21 (W): CB 31.457 31.457 30.352 1.105 RESID 21 (W): H 9.813 9.813 9.254 0.559 RESID 22 (I): N 128.281 128.281 123.233 5.048 RESID 22 (I): C 176.776 176.776 177.095 -0.319 RESID 22 (I): CA 66.628 66.628 65.118 1.510 RESID 22 (I): CB 37.455 37.455 36.981 0.474 RESID 22 (I): H 8.438 8.438 7.978 0.460 RESID 23 (K): N 121.661 121.661 121.177 0.484 RESID 23 (K): C 177.812 177.812 178.194 -0.382 RESID 23 (K): CA 60.467 60.467 60.127 0.340 RESID 23 (K): CB 31.055 31.055 32.074 -1.019 RESID 23 (K): H 9.062 9.062 7.770 1.292 RESID 24 (A): N 120.454 120.454 121.497 -1.043 RESID 24 (A): C 179.285 179.285 179.719 -0.434 RESID 24 (A): CA 54.076 54.076 54.804 -0.728 RESID 24 (A): CB 17.220 17.220 18.118 -0.898 RESID 24 (A): H 8.447 8.447 8.105 0.342 RESID 25 (L): N 120.482 120.482 119.966 0.516 RESID 25 (L): C 180.269 180.269 178.827 1.442 RESID 25 (L): CA 58.102 58.102 57.811 0.291 RESID 25 (L): CB 41.636 41.636 41.899 -0.263 RESID 25 (L): H 8.071 8.071 7.774 0.297 RESID 26 (I): N 119.868 119.868 118.058 1.810 RESID 26 (I): C 179.617 179.617 179.043 0.574 RESID 26 (I): CA 63.547 63.547 65.086 -1.539 RESID 26 (I): CB 35.786 35.786 38.103 -2.317 RESID 26 (I): H 8.158 8.158 7.814 0.344 RESID 27 (E): N 122.067 122.067 120.731 1.336 RESID 27 (E): C 179.103 179.103 179.182 -0.079 RESID 27 (E): CA 59.138 59.138 59.851 -0.713 RESID 27 (E): CB 28.461 28.461 29.630 -1.169 RESID 27 (E): H 8.543 8.543 8.539 0.004 RESID 28 (D): N 119.228 119.228 116.603 2.625 RESID 28 (D): C 176.992 176.992 176.599 0.393 RESID 28 (D): CA 55.657 55.657 55.784 -0.127 RESID 28 (D): CB 40.403 40.403 41.081 -0.678 RESID 28 (D): H 8.396 8.396 8.331 0.065 RESID 29 (N): N 117.545 117.545 117.031 0.514 RESID 29 (N): C 174.277 174.277 175.497 -1.220 RESID 29 (N): CA 53.694 53.694 52.768 0.926 RESID 29 (N): CB 40.069 40.069 39.711 0.358 RESID 29 (N): H 7.536 7.536 7.778 -0.242 RESID 30 (S): N 115.444 115.444 116.245 -0.801 RESID 30 (S): C 173.942 173.942 174.811 -0.869 RESID 30 (S): CA 58.804 58.804 60.025 -1.221 RESID 30 (S): CB 63.838 63.838 63.706 0.133 RESID 30 (S): H 7.704 7.704 7.686 0.018 RESID 31 (E): N 122.456 122.456 123.686 -1.230 RESID 31 (E): C 176.234 176.234 176.155 0.079 RESID 31 (E): CA 55.633 55.633 55.538 0.095 RESID 31 (E): CB 29.619 29.619 28.376 1.243 RESID 31 (E): H 8.287 8.287 8.390 -0.103 RESID 32 (H): N 120.953 120.953 120.665 0.288 RESID 32 (H): C 174.779 174.779 174.994 -0.215 RESID 32 (H): CA 56.355 56.355 57.822 -1.467 RESID 32 (H): CB 29.467 29.467 29.493 -0.026 RESID 32 (H): H 8.207 8.207 7.901 0.306 RESID 33 (D): N 120.471 120.471 117.996 2.475 RESID 33 (D): C 175.225 175.225 176.440 -1.215 RESID 33 (D): CA 54.277 54.277 54.726 -0.449 RESID 33 (D): CB 40.007 40.007 40.592 -0.585 RESID 33 (D): H 8.256 8.256 8.146 0.110 RESID 34 (Q): N 118.522 118.522 116.646 1.876 RESID 34 (Q): C 175.275 175.275 176.231 -0.956 RESID 34 (Q): CA 55.388 55.388 55.097 0.291 RESID 34 (Q): CB 28.586 28.586 30.467 -1.881 RESID 34 (Q): H 7.854 7.854 7.615 0.239 RESID 35 (Y): N 120.831 120.831 122.557 -1.726 RESID 35 (Y): C 174.882 174.882 175.120 -0.238 RESID 35 (Y): CA 56.752 56.752 59.151 -2.399 RESID 35 (Y): CB 36.712 36.712 38.662 -1.950 RESID 35 (Y): H 8.072 8.072 7.806 0.266 RESID 36 (H): N 121.429 121.429 128.807 -7.378 RESID 36 (H): CA 53.280 53.280 56.200 -2.920 RESID 36 (H): CB 29.223 29.223 30.405 -1.182 RESID 36 (H): H 7.788 7.788 8.298 -0.510 RESID 37 (P): C 177.021 177.021 176.739 0.282 RESID 37 (P): CA 62.947 62.947 64.854 -1.907 RESID 37 (P): CB 31.735 31.735 31.953 -0.218 RESID 38 (S): N 117.550 117.550 111.957 5.593 RESID 38 (S): C 174.281 174.281 174.092 0.189 RESID 38 (S): CA 57.494 57.494 57.665 -0.171 RESID 38 (S): CB 63.795 63.795 64.320 -0.525 RESID 38 (S): H 8.808 8.808 8.326 0.482 RESID 39 (G): N 113.547 113.547 111.257 2.290 RESID 39 (G): C 173.690 173.690 173.967 -0.277 RESID 39 (G): CA 44.463 44.463 44.431 0.032 RESID 39 (G): H 8.564 8.564 7.764 0.800 RESID 40 (H): N 121.529 121.529 123.214 -1.685 RESID 40 (H): C 175.794 175.794 175.966 -0.172 RESID 40 (H): CA 55.796 55.796 58.096 -2.300 RESID 40 (H): CB 26.887 26.887 30.173 -3.286 RESID 40 (H): H 9.071 9.071 8.267 0.804 RESID 41 (V): N 115.423 115.423 118.612 -3.189 RESID 41 (V): C 176.247 176.247 175.684 0.563 RESID 41 (V): CA 62.424 62.424 62.734 -0.310 RESID 41 (V): CB 31.201 31.201 33.293 -2.092 RESID 41 (V): H 8.201 8.201 8.600 -0.399 RESID 42 (I): N 120.213 120.213 121.084 -0.871 RESID 42 (I): CA 58.655 58.655 57.868 0.786 RESID 42 (I): CB 39.579 39.579 39.869 -0.290 RESID 42 (I): H 7.305 7.305 8.119 -0.814 RESID 43 (P): C 177.076 177.076 176.453 0.623 RESID 43 (P): CA 62.446 62.446 63.099 -0.653 RESID 43 (P): CB 32.486 32.486 32.491 -0.005 RESID 44 (S): N 116.530 116.530 115.422 1.108 RESID 44 (S): C 173.398 173.398 174.265 -0.867 RESID 44 (S): CA 57.636 57.636 58.113 -0.477 RESID 44 (S): CB 63.032 63.032 64.477 -1.445 RESID 44 (S): H 8.436 8.436 8.255 0.181 RESID 45 (L): N 127.441 127.441 121.918 5.523 RESID 45 (L): C 178.103 178.103 176.853 1.250 RESID 45 (L): CA 52.534 52.534 53.792 -1.258 RESID 45 (L): CB 42.737 42.737 45.506 -2.769 RESID 45 (L): H 9.947 9.947 9.020 0.927 RESID 46 (T): N 114.571 114.571 113.390 1.181 RESID 46 (T): C 175.217 175.217 175.123 0.094 RESID 46 (T): CA 60.441 60.441 60.386 0.056 RESID 46 (T): CB 71.156 71.156 70.800 0.356 RESID 46 (T): H 9.328 9.328 9.017 0.311 RESID 47 (K): N 120.404 120.404 121.323 -0.919 RESID 47 (K): C 179.434 179.434 178.574 0.860 RESID 47 (K): CA 59.340 59.340 60.067 -0.727 RESID 47 (K): CB 30.960 30.960 31.993 -1.033 RESID 47 (K): H 8.690 8.690 8.700 -0.010 RESID 48 (Q): N 119.487 119.487 117.457 2.030 RESID 48 (Q): C 178.691 178.691 178.346 0.345 RESID 48 (Q): CA 58.356 58.356 59.020 -0.665 RESID 48 (Q): CB 27.365 27.365 28.439 -1.074 RESID 48 (Q): H 8.082 8.082 8.423 -0.341 RESID 49 (D): N 122.541 122.541 121.030 1.511 RESID 49 (D): C 175.759 175.759 178.546 -2.787 RESID 49 (D): CA 57.516 57.516 57.185 0.331 RESID 49 (D): CB 41.147 41.147 40.599 0.548 RESID 49 (D): H 7.743 7.743 7.959 -0.216 RESID 50 (L): N 113.803 113.803 118.622 -4.819 RESID 50 (L): C 178.243 178.243 178.976 -0.733 RESID 50 (L): CA 56.063 56.063 56.872 -0.809 RESID 50 (L): CB 41.162 41.162 41.968 -0.806 RESID 50 (L): H 7.307 7.307 8.008 -0.701 RESID 51 (A): N 120.417 120.417 121.513 -1.096 RESID 51 (A): C 178.660 178.660 178.196 0.464 RESID 51 (A): CA 53.718 53.718 53.949 -0.231 RESID 51 (A): CB 18.193 18.193 19.649 -1.456 RESID 51 (A): H 7.677 7.677 7.718 -0.041 RESID 52 (L): N 116.642 116.642 117.845 -1.203 RESID 52 (L): CA 51.307 51.307 52.665 -1.358 RESID 52 (L): CB 42.099 42.099 42.317 -0.218 RESID 52 (L): H 6.992 6.992 7.876 -0.884 RESID 53 (P): C 177.594 177.594 178.050 -0.456 RESID 53 (P): CA 65.466 65.466 65.246 0.220 RESID 53 (P): CB 31.761 31.761 32.213 -0.452 RESID 54 (H): N 112.752 112.752 111.515 1.237 RESID 54 (H): C 175.187 175.187 174.819 0.368 RESID 54 (H): CA 57.695 57.695 57.337 0.358 RESID 54 (H): CB 28.716 28.716 28.376 0.340 RESID 54 (H): H 8.274 8.274 8.896 -0.622 RESID 55 (M): N 116.326 116.326 117.716 -1.390 RESID 55 (M): C 175.522 175.522 176.028 -0.506 RESID 55 (M): CA 53.185 53.185 54.459 -1.274 RESID 55 (M): CB 32.240 32.240 32.716 -0.476 RESID 55 (M): H 7.254 7.254 7.367 -0.113 RESID 56 (S): N 116.685 116.685 116.461 0.224 RESID 56 (S): CA 54.269 54.269 54.310 -0.041 RESID 56 (S): CB 63.227 63.227 64.399 -1.172 RESID 56 (S): H 7.038 7.038 7.499 -0.461 RESID 57 (P): C 178.714 178.714 178.271 0.443 RESID 57 (P): CA 64.333 64.333 65.038 -0.705 RESID 57 (P): CB 31.044 31.044 31.827 -0.783 RESID 58 (T): N 115.440 115.440 112.772 2.668 RESID 58 (T): C 175.811 175.811 174.705 1.106 RESID 58 (T): CA 65.411 65.411 66.597 -1.186 RESID 58 (T): CB 68.208 68.208 68.419 -0.212 RESID 58 (T): H 7.560 7.560 7.730 -0.170 RESID 59 (I): N 122.823 122.823 118.875 3.948 RESID 59 (I): C 176.672 176.672 178.407 -1.735 RESID 59 (I): CA 64.230 64.230 63.611 0.619 RESID 59 (I): CB 37.283 37.283 38.483 -1.200 RESID 59 (I): H 7.182 7.182 7.593 -0.411 RESID 60 (L): N 113.853 113.853 121.193 -7.340 RESID 60 (L): C 179.288 179.288 177.480 1.808 RESID 60 (L): CA 56.589 56.589 57.820 -1.231 RESID 60 (L): CB 40.734 40.734 42.052 -1.318 RESID 60 (L): H 7.894 7.894 8.420 -0.526 RESID 61 (T): N 107.267 107.267 106.988 0.279 RESID 61 (T): C 173.987 173.987 174.435 -0.448 RESID 61 (T): CA 61.516 61.516 61.570 -0.054 RESID 61 (T): CB 69.919 69.919 69.174 0.745 RESID 61 (T): H 7.427 7.427 7.604 -0.177 RESID 62 (N): N 121.377 121.377 121.855 -0.478 RESID 62 (N): CA 49.977 49.977 50.829 -0.852 RESID 62 (N): CB 39.885 39.885 39.657 0.227 RESID 62 (N): H 7.368 7.368 7.647 -0.279 RESID 63 (P): C 176.868 176.868 177.218 -0.350 RESID 63 (P): CA 64.130 64.130 64.773 -0.643 RESID 63 (P): CB 32.275 32.275 31.811 0.464 RESID 64 (C): N 113.208 113.208 111.669 1.539 RESID 64 (C): C 170.205 170.205 174.521 -4.316 RESID 64 (C): CA 56.943 56.943 59.920 -2.978 RESID 64 (C): CB 26.242 26.242 26.949 -0.707 RESID 64 (C): H 7.072 7.072 7.567 -0.495 RESID 65 (H): N 108.987 108.987 115.893 -6.906 RESID 65 (H): C 174.303 174.303 174.473 -0.170 RESID 65 (H): CA 56.141 56.141 56.997 -0.856 RESID 65 (H): CB 28.565 28.565 30.060 -1.495 RESID 65 (H): H 6.651 6.651 7.176 -0.525 RESID 66 (F): N 116.823 116.823 114.573 2.250 RESID 66 (F): C 174.308 174.308 172.871 1.437 RESID 66 (F): CA 56.990 56.990 56.324 0.666 RESID 66 (F): CB 41.535 41.535 41.577 -0.042 RESID 66 (F): H 7.548 7.548 7.111 0.437 RESID 67 (A): N 119.242 119.242 119.740 -0.498 RESID 67 (A): C 175.495 175.495 174.928 0.567 RESID 67 (A): CA 50.842 50.842 52.047 -1.205 RESID 67 (A): CB 24.144 24.144 22.331 1.813 RESID 67 (A): H 8.646 8.646 9.119 -0.473 RESID 68 (K): N 118.338 118.338 118.787 -0.449 RESID 68 (K): C 176.011 176.011 175.816 0.195 RESID 68 (K): CA 54.557 54.557 54.791 -0.234 RESID 68 (K): CB 34.575 34.575 35.758 -1.183 RESID 68 (K): H 8.373 8.373 8.437 -0.064 RESID 69 (I): N 126.321 126.321 123.871 2.450 RESID 69 (I): C 176.711 176.711 176.463 0.248 RESID 69 (I): CA 61.581 61.581 61.347 0.234 RESID 69 (I): CB 37.161 37.161 38.814 -1.653 RESID 69 (I): H 9.660 9.660 8.419 1.241 RESID 70 (T): N 118.154 118.154 118.048 0.106 RESID 70 (T): C 175.076 175.076 174.138 0.938 RESID 70 (T): CA 60.883 60.883 61.705 -0.822 RESID 70 (T): CB 68.643 68.643 70.950 -2.307 RESID 70 (T): H 8.785 8.785 8.888 -0.103 RESID 71 (K): N 122.877 122.877 119.923 2.954 RESID 71 (K): C 173.355 173.355 173.335 0.020 RESID 71 (K): CA 56.459 56.459 56.662 -0.203 RESID 71 (K): CB 34.142 34.142 34.337 -0.195 RESID 71 (K): H 7.088 7.088 7.166 -0.078 RESID 72 (F): N 122.143 122.143 122.259 -0.116 RESID 72 (F): C 175.071 175.071 175.754 -0.683 RESID 72 (F): CA 57.980 57.980 57.690 0.290 RESID 72 (F): CB 39.359 39.359 40.390 -1.031 RESID 72 (F): H 8.530 8.530 8.617 -0.087 RESID 73 (Y): N 123.208 123.208 122.896 0.312 RESID 73 (Y): C 176.295 176.295 175.397 0.898 RESID 73 (Y): CA 60.464 60.464 59.373 1.091 RESID 73 (Y): CB 39.634 39.634 40.040 -0.406 RESID 73 (Y): H 9.437 9.437 9.219 0.218 RESID 74 (N): N 113.786 113.786 115.030 -1.244 RESID 74 (N): C 172.652 172.652 172.803 -0.151 RESID 74 (N): CA 52.675 52.675 53.281 -0.606 RESID 74 (N): CB 39.801 39.801 42.295 -2.494 RESID 74 (N): H 7.993 7.993 7.927 0.066 RESID 75 (V): N 124.913 124.913 122.273 2.640 RESID 75 (V): C 175.179 175.179 175.284 -0.105 RESID 75 (V): CA 61.422 61.422 61.364 0.058 RESID 75 (V): CB 33.185 33.185 34.251 -1.066 RESID 75 (V): H 7.721 7.721 8.543 -0.822 RESID 76 (C): N 125.698 125.698 125.777 -0.079 RESID 76 (C): CA 57.694 57.694 57.734 -0.040 RESID 76 (C): CB 27.993 27.993 31.533 -3.540 RESID 76 (C): H 8.677 8.677 9.062 -0.385 RESID 78 (Y): N 109.730 109.730 110.720 -0.990 RESID 78 (Y): C 173.592 173.592 174.048 -0.456 RESID 78 (Y): CA 60.078 60.078 58.824 1.254 RESID 78 (Y): CB 35.627 35.627 35.995 -0.368 RESID 78 (Y): H 8.215 8.215 8.117 0.098 RESID 79 (K): N 119.181 119.181 115.885 3.296 RESID 79 (K): C 175.198 175.198 174.490 0.708 RESID 79 (K): CA 55.243 55.243 54.418 0.825 RESID 79 (K): CB 33.522 33.522 37.243 -3.721 RESID 79 (K): H 7.695 7.695 7.758 -0.063 RESID 80 (V): N 118.700 118.700 119.572 -0.872 RESID 80 (V): C 172.953 172.953 174.479 -1.526 RESID 80 (V): CA 61.093 61.093 60.825 0.268 RESID 80 (V): CB 34.048 34.048 35.446 -1.398 RESID 80 (V): H 7.478 7.478 8.327 -0.849 RESID 81 (Y): N 128.065 128.065 124.812 3.253 RESID 81 (Y): C 175.948 175.948 174.673 1.275 RESID 81 (Y): CA 57.836 57.836 56.417 1.419 RESID 81 (Y): CB 37.594 37.594 40.116 -2.522 RESID 81 (Y): H 8.851 8.851 9.243 -0.392 RESID 82 (A): N 130.227 130.227 125.772 4.455 RESID 82 (A): C 174.291 174.291 175.123 -0.832 RESID 82 (A): CA 51.702 51.702 50.843 0.860 RESID 82 (A): CB 24.004 24.004 22.713 1.291 RESID 82 (A): H 9.673 9.673 9.478 0.195 RESID 83 (S): N 112.455 112.455 113.863 -1.408 RESID 83 (S): C 175.055 175.055 173.285 1.770 RESID 83 (S): CA 56.656 56.656 56.371 0.285 RESID 83 (S): CB 65.405 65.405 65.438 -0.033 RESID 83 (S): H 8.975 8.975 8.437 0.538 RESID 84 (I): N 115.288 115.288 118.598 -3.310 RESID 84 (I): C 173.569 173.569 173.607 -0.038 RESID 84 (I): CA 57.822 57.822 58.823 -1.001 RESID 84 (I): CB 41.310 41.310 42.518 -1.208 RESID 84 (I): H 8.657 8.657 9.102 -0.445 RESID 85 (R): N 116.138 116.138 117.414 -1.276 RESID 85 (R): C 174.594 174.594 174.394 0.200 RESID 85 (R): CA 52.721 52.721 54.621 -1.900 RESID 85 (R): CB 33.188 33.188 34.271 -1.083 RESID 85 (R): H 9.306 9.306 8.920 0.386 RESID 86 (D): N 121.622 121.622 119.868 1.754 RESID 86 (D): C 175.804 175.804 176.102 -0.298 RESID 86 (D): CA 51.666 51.666 52.217 -0.551 RESID 86 (D): CB 38.969 38.969 41.876 -2.907 RESID 86 (D): H 7.506 7.506 8.018 -0.512 RESID 87 (S): N 109.487 109.487 115.711 -6.224 RESID 87 (S): C 174.343 174.343 174.994 -0.651 RESID 87 (S): CA 59.775 59.775 60.533 -0.758 RESID 87 (S): CB 62.824 62.824 63.519 -0.695 RESID 87 (S): H 6.452 6.452 8.511 -2.059 RESID 88 (S): N 117.714 117.714 117.210 0.504 RESID 88 (S): C 172.322 172.322 173.862 -1.540 RESID 88 (S): CA 60.625 60.625 58.339 2.286 RESID 88 (S): CB 66.392 66.392 63.648 2.744 RESID 88 (S): H 8.852 8.852 8.304 0.548 RESID 89 (H): N 121.987 121.987 117.760 4.227 RESID 89 (H): C 173.253 173.253 174.577 -1.324 RESID 89 (H): CA 55.530 55.530 54.680 0.850 RESID 89 (H): CB 36.622 36.622 31.009 5.614 RESID 89 (H): H 9.568 9.568 7.878 1.690 RESID 90 (Q): N 112.816 112.816 117.498 -4.682 RESID 90 (Q): C 175.640 175.640 174.250 1.390 RESID 90 (Q): CA 53.060 53.060 54.324 -1.264 RESID 90 (Q): CB 32.977 32.977 32.439 0.538 RESID 90 (Q): H 7.942 7.942 8.679 -0.737 RESID 91 (I): N 119.354 119.354 118.200 1.154 RESID 91 (I): C 172.309 172.309 173.369 -1.060 RESID 91 (I): CA 61.019 61.019 60.470 0.549 RESID 91 (I): CB 41.077 41.077 41.855 -0.777 RESID 91 (I): H 8.937 8.937 8.762 0.175 RESID 92 (L): N 125.414 125.414 126.425 -1.011 RESID 92 (L): C 175.848 175.848 175.307 0.541 RESID 92 (L): CA 55.084 55.084 55.058 0.026 RESID 92 (L): CB 40.637 40.637 41.829 -1.192 RESID 92 (L): H 7.192 7.192 8.543 -1.351 RESID 93 (V): N 116.666 116.666 120.821 -4.155 RESID 93 (V): C 173.013 173.013 173.412 -0.399 RESID 93 (V): CA 58.637 58.637 59.435 -0.798 RESID 93 (V): CB 35.844 35.844 35.315 0.529 RESID 93 (V): H 9.225 9.225 8.988 0.237 RESID 94 (E): N 124.248 124.248 128.193 -3.945 RESID 94 (E): CA 53.418 53.418 53.571 -0.153 RESID 94 (E): CB 32.133 32.133 32.940 -0.807 RESID 94 (E): H 8.549 8.549 8.917 -0.368 RESID 95 (F): C 175.472 175.472 176.300 -0.828 RESID 95 (F): CA 56.710 56.710 56.716 -0.006 RESID 95 (F): CB 38.774 38.774 39.361 -0.587 RESID 96 (S): N 119.651 119.651 120.505 -0.854 RESID 96 (S): C 173.024 173.024 175.643 -2.619 RESID 96 (S): CA 57.233 57.233 57.501 -0.268 RESID 96 (S): CB 65.249 65.249 65.160 0.089 RESID 96 (S): H 8.203 8.203 8.587 -0.384 RESID 97 (Q): N 120.894 120.894 123.150 -2.256 RESID 97 (Q): C 179.424 179.424 178.064 1.360 RESID 97 (Q): CA 58.799 58.799 59.990 -1.191 RESID 97 (Q): CB 26.863 26.863 28.444 -1.581 RESID 97 (Q): H 8.949 8.949 8.998 -0.049 RESID 98 (E): N 121.467 121.467 119.473 1.994 RESID 98 (E): C 177.401 177.401 178.065 -0.664 RESID 98 (E): CA 59.056 59.056 59.611 -0.555 RESID 98 (E): CB 28.654 28.654 29.406 -0.752 RESID 98 (E): H 8.759 8.759 8.475 0.284 RESID 99 (C): N 122.363 122.363 119.544 2.819 RESID 99 (C): C 178.667 178.667 177.449 1.218 RESID 99 (C): CA 61.683 61.683 63.024 -1.341 RESID 99 (C): CB 27.002 27.002 26.644 0.358 RESID 99 (C): H 8.194 8.194 7.877 0.317 RESID 100 (V): N 120.067 120.067 120.081 -0.014 RESID 100 (V): C 178.191 178.191 178.003 0.188 RESID 100 (V): CA 66.503 66.503 67.249 -0.746 RESID 100 (V): CB 31.299 31.299 31.744 -0.445 RESID 100 (V): H 8.584 8.584 8.557 0.027 RESID 101 (S): N 117.155 117.155 116.450 0.705 RESID 101 (S): C 177.930 177.930 176.859 1.071 RESID 101 (S): CA 61.182 61.182 62.001 -0.819 RESID 101 (S): CB 62.112 62.112 63.073 -0.961 RESID 101 (S): H 8.685 8.685 8.496 0.189 RESID 102 (N): N 120.931 120.931 120.300 0.631 RESID 102 (N): C 178.047 178.047 177.464 0.583 RESID 102 (N): CA 56.108 56.108 55.847 0.261 RESID 102 (N): CB 37.456 37.456 38.105 -0.649 RESID 102 (N): H 8.638 8.638 8.207 0.431 RESID 103 (F): N 124.907 124.907 122.242 2.665 RESID 103 (F): C 177.886 177.886 177.720 0.166 RESID 103 (F): CA 61.734 61.734 61.709 0.025 RESID 103 (F): CB 38.976 38.976 39.307 -0.331 RESID 103 (F): H 8.495 8.495 8.891 -0.396 RESID 104 (E): N 120.930 120.930 120.217 0.713 RESID 104 (E): C 180.036 180.036 179.291 0.745 RESID 104 (E): CA 59.070 59.070 59.085 -0.015 RESID 104 (E): CB 28.323 28.323 29.817 -1.494 RESID 104 (E): H 8.614 8.614 8.598 0.016 RESID 105 (R): N 119.201 119.201 118.137 1.064 RESID 105 (R): C 178.097 178.097 178.550 -0.453 RESID 105 (R): CA 58.179 58.179 58.940 -0.761 RESID 105 (R): CB 29.305 29.305 30.226 -0.921 RESID 105 (R): H 7.976 7.976 8.104 -0.128 RESID 106 (T): N 114.725 114.725 113.274 1.451 RESID 106 (T): C 175.323 175.323 175.809 -0.486 RESID 106 (T): CA 65.164 65.164 65.603 -0.439 RESID 106 (T): CB 68.964 68.964 68.812 0.152 RESID 106 (T): H 7.744 7.744 7.853 -0.109 RESID 107 (H): N 116.911 116.911 115.801 1.110 RESID 107 (H): C 174.769 174.769 174.441 0.328 RESID 107 (H): CA 56.636 56.636 56.516 0.120 RESID 107 (H): CB 29.833 29.833 30.609 -0.776 RESID 107 (H): H 8.033 8.033 7.658 0.375 RESID 108 (N): N 118.204 118.204 116.654 1.550 RESID 108 (N): C 173.328 173.328 174.363 -1.035 RESID 108 (N): CA 53.859 53.859 54.575 -0.716 RESID 108 (N): CB 36.623 36.623 36.119 0.504 RESID 108 (N): H 8.135 8.135 8.323 -0.188 RESID 109 (C): N 111.643 111.643 112.655 -1.012 RESID 109 (C): C 171.934 171.934 172.960 -1.026 RESID 109 (C): CA 55.233 55.233 56.501 -1.268 RESID 109 (C): CB 29.518 29.518 30.619 -1.101 RESID 109 (C): H 7.493 7.493 7.653 -0.160 RESID 110 (R): N 117.680 117.680 120.596 -2.916 RESID 110 (R): C 179.018 179.018 177.846 1.172 RESID 110 (R): CA 54.914 54.914 55.592 -0.678 RESID 110 (R): CB 30.252 30.252 30.915 -0.663 RESID 110 (R): H 8.271 8.271 8.594 -0.323 RESID 111 (I): N 124.684 124.684 122.192 2.492 RESID 111 (I): CA 63.115 63.115 62.350 0.765 RESID 111 (I): CB 37.530 37.530 37.579 -0.049 RESID 111 (I): H 9.551 9.551 8.536 1.015 RESID 112 (T): N 106.975 106.975 107.196 -0.221 RESID 112 (T): C 175.160 175.160 174.141 1.019 RESID 112 (T): CA 60.029 60.029 61.928 -1.899 RESID 112 (T): CB 67.949 67.949 68.430 -0.481 RESID 112 (T): H 6.484 6.484 7.335 -0.851 RESID 113 (S): N 118.281 118.281 116.631 1.650 RESID 113 (S): C 173.813 173.813 174.368 -0.555 RESID 113 (S): CA 58.470 58.470 57.658 0.812 RESID 113 (S): CB 62.730 62.730 63.198 -0.468 RESID 113 (S): H 7.446 7.446 7.344 0.102 RESID 114 (E): N 121.273 121.273 125.530 -4.257 RESID 114 (E): CA 56.911 56.911 57.592 -0.681 RESID 114 (E): CB 27.463 27.463 27.678 -0.215 RESID 114 (E): H 8.350 8.350 9.231 -0.881 RESID 115 (T): N 109.184 109.184 105.335 3.849 RESID 115 (T): C 177.031 177.031 175.458 1.573 RESID 115 (T): CA 61.908 61.908 62.525 -0.617 RESID 115 (T): CB 69.072 69.072 69.881 -0.809 RESID 115 (T): H 7.689 7.689 7.963 -0.274 RESID 116 (T): N 115.339 115.339 113.721 1.618 RESID 116 (T): C 175.023 175.023 174.139 0.884 RESID 116 (T): CA 63.834 63.834 63.937 -0.103 RESID 116 (T): CB 68.130 68.130 68.886 -0.756 RESID 116 (T): H 7.979 7.979 8.442 -0.463 RESID 117 (N): N 118.558 118.558 117.816 0.742 RESID 117 (N): C 174.413 174.413 174.105 0.308 RESID 117 (N): CA 53.549 53.549 52.444 1.105 RESID 117 (N): CB 37.548 37.548 39.637 -2.089 RESID 117 (N): H 8.295 8.295 8.077 0.218 RESID 118 (C): N 116.611 116.611 117.713 -1.102 RESID 118 (C): C 174.430 174.430 173.186 1.244 RESID 118 (C): CA 58.206 58.206 57.383 0.824 RESID 118 (C): CB 28.866 28.866 32.158 -3.292 RESID 118 (C): H 7.548 7.548 7.757 -0.209 RESID 119 (L): N 125.613 125.613 119.755 5.858 RESID 119 (L): C 174.612 174.612 175.949 -1.337 RESID 119 (L): CA 54.869 54.869 54.145 0.724 RESID 119 (L): CB 42.394 42.394 43.500 -1.106 RESID 119 (L): H 8.840 8.840 8.890 -0.050 RESID 120 (M): N 128.079 128.079 122.656 5.423 RESID 120 (M): C 174.384 174.384 174.240 0.144 RESID 120 (M): CA 53.292 53.292 54.348 -1.056 RESID 120 (M): H 9.274 9.274 8.889 0.385 RESID 121 (I): N 120.093 120.093 124.753 -4.660 RESID 121 (I): C 176.479 176.479 175.127 1.352 RESID 121 (I): CA 55.536 55.536 58.526 -2.990 RESID 121 (I): CB 36.335 36.335 38.355 -2.020 RESID 121 (I): H 8.527 8.527 9.168 -0.641 RESID 122 (I): N 119.127 119.127 120.393 -1.266 RESID 122 (I): C 174.904 174.904 174.839 0.065 RESID 122 (I): CA 57.790 57.790 58.676 -0.886 RESID 122 (I): CB 41.605 41.605 42.215 -0.610 RESID 122 (I): H 8.913 8.913 8.623 0.290 RESID 123 (G): N 106.647 106.647 109.128 -2.481 RESID 123 (G): C 170.571 170.571 172.365 -1.794 RESID 123 (G): CA 43.698 43.698 44.905 -1.207 RESID 123 (G): H 8.373 8.373 8.661 -0.288 RESID 124 (D): N 119.021 119.021 119.969 -0.948 RESID 124 (D): C 174.481 174.481 174.075 0.406 RESID 124 (D): CA 53.993 53.993 55.109 -1.116 RESID 124 (D): CB 39.163 39.163 39.976 -0.813 RESID 124 (D): H 7.712 7.712 8.233 -0.521 RESID 125 (A): N 122.997 122.997 123.351 -0.354 RESID 125 (A): C 175.798 175.798 175.293 0.505 RESID 125 (A): CA 49.258 49.258 50.721 -1.462 RESID 125 (A): CB 23.466 23.466 23.515 -0.049 RESID 125 (A): H 8.502 8.502 8.019 0.483 RESID 126 (D): N 121.643 121.643 119.834 1.809 RESID 126 (D): C 174.129 174.129 173.940 0.189 RESID 126 (D): CA 51.984 51.984 52.371 -0.387 RESID 126 (D): CB 43.380 43.380 44.606 -1.226 RESID 126 (D): H 8.656 8.656 8.938 -0.282 RESID 127 (L): N 124.869 124.869 121.642 3.227 RESID 127 (L): C 175.007 175.007 175.248 -0.241 RESID 127 (L): CA 53.944 53.944 53.752 0.192 RESID 127 (L): CB 43.759 43.759 44.692 -0.933 RESID 127 (L): H 8.886 8.886 8.409 0.477 RESID 128 (V): N 122.817 122.817 116.606 6.211 RESID 128 (V): C 173.242 173.242 173.236 0.006 RESID 128 (V): CA 58.875 58.875 59.193 -0.318 RESID 128 (V): CB 34.062 34.062 35.472 -1.410 RESID 128 (V): H 8.737 8.737 8.510 0.227 RESID 129 (Y): N 120.375 120.375 120.196 0.179 RESID 129 (Y): C 176.280 176.280 176.227 0.053 RESID 129 (Y): CA 57.265 57.265 57.078 0.187 RESID 129 (Y): CB 38.931 38.931 40.271 -1.340 RESID 129 (Y): H 8.585 8.585 8.418 0.167 RESID 130 (V): N 121.466 121.466 118.655 2.811 RESID 130 (V): C 174.139 174.139 175.101 -0.962 RESID 130 (V): CA 59.324 59.324 59.091 0.233 RESID 130 (V): CB 34.193 34.193 35.483 -1.290 RESID 130 (V): H 8.851 8.851 8.697 0.154 RESID 131 (T): N 113.648 113.648 111.933 1.715 RESID 131 (T): C 175.861 175.861 175.936 -0.075 RESID 131 (T): CA 59.748 59.748 61.019 -1.271 RESID 131 (T): CB 70.864 70.864 70.403 0.461 RESID 131 (T): H 7.768 7.768 8.241 -0.473 RESID 132 (N): N 119.407 119.407 120.704 -1.297 RESID 132 (N): CA 56.643 56.643 56.792 -0.149 RESID 132 (N): CB 38.269 38.269 38.182 0.087 RESID 132 (N): H 8.518 8.518 8.790 -0.272 RESID 133 (S): C 176.763 176.763 176.526 0.237 RESID 133 (S): CA 61.287 61.287 61.925 -0.638 RESID 134 (R): N 124.193 124.193 121.297 2.896 RESID 134 (R): C 178.393 178.393 178.612 -0.219 RESID 134 (R): CA 57.034 57.034 59.518 -2.484 RESID 134 (R): CB 29.051 29.051 30.319 -1.268 RESID 134 (R): H 7.333 7.333 7.809 -0.476 RESID 135 (A): N 124.165 124.165 122.992 1.173 RESID 135 (A): C 180.063 180.063 179.809 0.254 RESID 135 (A): CA 55.239 55.239 55.194 0.045 RESID 135 (A): CB 16.063 16.063 18.211 -2.148 RESID 135 (A): H 8.656 8.656 8.504 0.152 RESID 136 (M): N 117.770 117.770 117.887 -0.117 RESID 136 (M): C 178.837 178.837 178.176 0.661 RESID 136 (M): CA 58.214 58.214 58.765 -0.551 RESID 136 (M): CB 31.493 31.493 32.649 -1.156 RESID 136 (M): H 8.211 8.211 8.511 -0.300 RESID 137 (S): N 114.607 114.607 114.184 0.423 RESID 137 (S): C 176.196 176.196 175.897 0.299 RESID 137 (S): CA 60.589 60.589 60.641 -0.052 RESID 137 (S): CB 62.236 62.236 62.989 -0.752 RESID 137 (S): H 8.021 8.021 8.152 -0.131 RESID 138 (H): N 120.793 120.793 117.121 3.672 RESID 138 (H): C 174.530 174.530 175.415 -0.885 RESID 138 (H): CA 58.296 58.296 57.367 0.930 RESID 138 (H): CB 29.593 29.593 30.244 -0.651 RESID 138 (H): H 8.462 8.462 8.025 0.437 RESID 139 (F): N 114.046 114.046 115.255 -1.209 RESID 139 (F): C 173.540 173.540 175.693 -2.153 RESID 139 (F): CA 58.722 58.722 58.927 -0.205 RESID 139 (F): CB 38.583 38.583 39.176 -0.593 RESID 139 (F): H 7.466 7.466 7.982 -0.516 RESID 140 (K): N 110.734 110.734 113.614 -2.880 RESID 140 (K): C 175.951 175.951 175.052 0.899 RESID 140 (K): CA 56.106 56.106 56.926 -0.820 RESID 140 (K): CB 27.887 27.887 29.705 -1.818 RESID 140 (K): H 7.141 7.141 8.020 -0.879 RESID 141 (I): N 114.716 114.716 121.589 -6.873 RESID 141 (I): C 173.514 173.514 174.921 -1.407 RESID 141 (I): CA 58.801 58.801 58.846 -0.045 RESID 141 (I): CB 41.595 41.595 37.831 3.764 RESID 141 (I): H 7.309 7.309 7.869 -0.560 RESID 142 (S): N 115.031 115.031 121.651 -6.620 RESID 142 (S): C 176.437 176.437 174.191 2.246 RESID 142 (S): CA 55.685 55.685 58.320 -2.635 RESID 142 (S): CB 62.911 62.911 64.265 -1.354 RESID 142 (S): H 7.814 7.814 8.416 -0.602 RESID 143 (L): N 127.405 127.405 121.258 6.147 RESID 143 (L): C 178.496 178.496 178.479 0.017 RESID 143 (L): CA 56.183 56.183 55.672 0.510 RESID 143 (L): CB 40.186 40.186 42.776 -2.591 RESID 143 (L): H 8.735 8.735 8.982 -0.247 RESID 144 (S): N 114.479 114.479 114.205 0.274 RESID 144 (S): CA 60.242 60.242 60.646 -0.404 RESID 144 (S): CB 61.694 61.694 62.859 -1.165 RESID 144 (S): H 8.140 8.140 8.231 -0.091 RESID 145 (N): N 117.299 117.299 117.300 -0.001 RESID 145 (N): C 175.940 175.940 174.849 1.091 RESID 145 (N): CA 54.269 54.269 54.354 -0.085 RESID 145 (N): CB 38.284 38.284 39.467 -1.183 RESID 145 (N): H 7.735 7.735 8.172 -0.437 RESID 146 (I): N 112.479 112.479 112.997 -0.518 RESID 146 (I): C 174.155 174.155 175.618 -1.463 RESID 146 (I): CA 60.838 60.838 61.382 -0.544 RESID 146 (I): CB 39.123 39.123 39.163 -0.040 RESID 146 (I): H 7.489 7.489 7.144 0.345 RESID 147 (S): N 114.961 114.961 113.803 1.158 RESID 147 (S): CA 56.770 56.770 58.375 -1.605 RESID 147 (S): CB 64.077 64.077 65.680 -1.602 RESID 147 (S): H 7.794 7.794 7.828 -0.034 RESID 148 (S): C 174.292 174.292 173.560 0.732 RESID 148 (S): CA 58.192 58.192 59.485 -1.293 RESID 148 (S): CB 62.840 62.840 62.196 0.644 RESID 149 (K): N 122.096 122.096 119.809 2.287 RESID 149 (K): CA 54.607 54.607 54.331 0.276 RESID 149 (K): CB 33.707 33.707 33.520 0.187 RESID 149 (K): H 8.049 8.049 7.408 0.641 RESID 150 (E): N 120.070 120.070 118.162 1.908 RESID 150 (E): C 174.162 174.162 176.279 -2.117 RESID 150 (E): CA 56.703 56.703 57.024 -0.321 RESID 150 (E): CB 29.037 29.037 31.259 -2.222 RESID 150 (E): H 8.613 8.613 8.514 0.099 RESID 151 (I): N 118.006 118.006 112.854 5.152 RESID 151 (I): C 175.069 175.069 173.852 1.217 RESID 151 (I): CA 59.088 59.088 59.019 0.069 RESID 151 (I): CB 39.773 39.773 42.362 -2.589 RESID 151 (I): H 6.873 6.873 7.427 -0.554 RESID 152 (V): N 117.278 117.278 120.841 -3.563 RESID 152 (V): CA 56.340 56.340 57.895 -1.555 RESID 152 (V): CB 33.340 33.340 36.550 -3.210 RESID 152 (V): H 8.401 8.401 9.165 -0.764 RESID 153 (P): C 175.090 175.090 175.400 -0.310 RESID 153 (P): CA 60.885 60.885 62.275 -1.390 RESID 153 (P): CB 31.113 31.113 31.814 -0.701 RESID 154 (V): N 124.951 124.951 120.309 4.642 RESID 154 (V): C 174.325 174.325 174.347 -0.022 RESID 154 (V): CA 59.700 59.700 60.480 -0.780 RESID 154 (V): CB 35.364 35.364 36.314 -0.950 RESID 154 (V): H 9.206 9.206 8.556 0.650 RESID 155 (L): N 122.272 122.272 127.625 -5.353 RESID 155 (L): C 174.865 174.865 174.561 0.304 RESID 155 (L): CA 52.543 52.543 53.611 -1.068 RESID 155 (L): CB 43.016 43.016 43.364 -0.348 RESID 155 (L): H 7.818 7.818 8.789 -0.971 RESID 156 (N): N 126.663 126.663 126.490 0.173 RESID 156 (N): C 174.956 174.956 174.067 0.889 RESID 156 (N): CA 51.381 51.381 52.014 -0.633 RESID 156 (N): CB 38.588 38.588 39.855 -1.267 RESID 156 (N): H 9.256 9.256 9.075 0.181 RESID 157 (V): N 126.547 126.547 126.372 0.175 RESID 157 (V): C 174.990 174.990 174.933 0.057 RESID 157 (V): CA 62.737 62.737 61.662 1.075 RESID 157 (V): CB 33.901 33.901 34.236 -0.335 RESID 157 (V): H 8.730 8.730 8.803 -0.073 RESID 158 (N): N 122.925 122.925 123.736 -0.811 RESID 158 (N): C 174.151 174.151 175.426 -1.275 RESID 158 (N): CA 53.155 53.155 53.963 -0.808 RESID 158 (N): CB 40.955 40.955 41.295 -0.340 RESID 158 (N): H 8.086 8.086 8.893 -0.807 RESID 159 (Q): N 118.639 118.639 118.581 0.058 RESID 159 (Q): C 174.146 174.146 173.691 0.455 RESID 159 (Q): CA 54.960 54.960 54.897 0.063 RESID 159 (Q): CB 33.259 33.259 31.727 1.532 RESID 159 (Q): H 8.013 8.013 8.105 -0.092 RESID 160 (A): N 121.359 121.359 126.412 -5.053 RESID 160 (A): C 176.623 176.623 175.766 0.857 RESID 160 (A): CA 51.336 51.336 51.362 -0.026 RESID 160 (A): CB 20.748 20.748 22.915 -2.167 RESID 160 (A): H 8.277 8.277 8.624 -0.347 RESID 161 (T): N 115.028 115.028 114.215 0.813 RESID 161 (T): CA 59.988 59.988 61.033 -1.045 RESID 161 (T): CB 69.766 69.766 71.806 -2.040 RESID 161 (T): H 9.101 9.101 8.898 0.203 RESID 162 (I): C 175.079 175.079 175.735 -0.656 RESID 162 (I): CA 62.025 62.025 62.771 -0.746 RESID 162 (I): CB 39.360 39.360 38.334 1.026 RESID 163 (F): N 128.730 128.730 128.511 0.219 RESID 163 (F): CA 59.063 59.063 58.561 0.502 RESID 163 (F): CB 39.535 39.535 41.178 -1.643 RESID 163 (F): H 9.310 9.310 9.062 0.248 RESID 165 (I): C 175.305 175.305 174.561 0.744 RESID 165 (I): CA 60.713 60.713 60.482 0.231 RESID 165 (I): CB 38.555 38.555 38.658 -0.103 RESID 166 (D): N 124.971 124.971 123.322 1.649 RESID 166 (D): C 175.583 175.583 176.255 -0.672 RESID 166 (D): CA 53.988 53.988 55.056 -1.068 RESID 166 (D): CB 41.109 41.109 41.239 -0.130 RESID 166 (D): H 8.400 8.400 7.844 0.556 RESID 167 (Q): N 122.323 122.323 123.939 -1.616 RESID 167 (Q): C 175.699 175.699 175.363 0.336 RESID 167 (Q): CA 55.012 55.012 56.654 -1.642 RESID 167 (Q): CB 28.830 28.830 28.885 -0.055 RESID 167 (Q): H 8.379 8.379 8.447 -0.068 RESID 168 (V): N 122.545 122.545 128.138 -5.593 RESID 168 (V): C 176.586 176.586 175.827 0.759 RESID 168 (V): CA 62.315 62.315 61.362 0.953 RESID 168 (V): CB 31.976 31.976 33.106 -1.130 RESID 168 (V): H 8.097 8.097 8.188 -0.091 RESID 169 (G): N 112.864 112.864 113.757 -0.893 RESID 169 (G): CA 44.508 44.508 44.735 -0.227 RESID 169 (G): H 8.349 8.349 8.557 -0.208 RESID 171 (L): C 177.338 177.338 176.745 0.593 RESID 171 (L): CA 54.598 54.598 54.881 -0.283 RESID 171 (L): CB 40.893 40.893 42.406 -1.513 RESID 172 (S): N 117.418 117.418 120.311 -2.893 RESID 172 (S): C 172.759 172.759 174.241 -1.482 RESID 172 (S): CA 57.862 57.862 58.101 -0.239 RESID 172 (S): CB 63.116 63.116 64.376 -1.260 RESID 172 (S): H 7.985 7.985 8.824 -0.839 RESID 173 (T): N 116.665 116.665 114.721 1.944 RESID 173 (T): C 173.571 173.571 173.210 0.361 RESID 173 (T): CA 61.126 61.126 60.975 0.151 RESID 173 (T): CB 69.260 69.260 70.244 -0.984 RESID 173 (T): H 7.922 7.922 7.316 0.606 RESID 174 (F): N 125.740 125.740 120.733 5.007 RESID 174 (F): CA 54.742 54.742 54.671 0.071 RESID 174 (F): CB 38.364 38.364 37.963 0.401 RESID 174 (F): H 8.618 8.618 8.177 0.441 RESID 175 (P): C 178.235 178.235 177.552 0.683 RESID 175 (P): CA 61.555 61.555 63.372 -1.817 RESID 175 (P): CB 31.606 31.606 32.021 -0.415 RESID 176 (F): N 119.598 119.598 124.419 -4.821 RESID 176 (F): C 178.361 178.361 178.078 0.283 RESID 176 (F): CA 59.631 59.631 58.966 0.665 RESID 176 (F): CB 39.493 39.493 38.725 0.768 RESID 176 (F): H 9.179 9.179 9.153 0.026 RESID 177 (V): N 121.283 121.283 117.933 3.350 RESID 177 (V): C 174.922 174.922 175.706 -0.784 RESID 177 (V): CA 62.670 62.670 64.482 -1.812 RESID 177 (V): CB 31.437 31.437 31.356 0.081 RESID 177 (V): H 9.408 9.408 8.101 1.307 RESID 178 (Y): N 116.602 116.602 115.619 0.983 RESID 178 (Y): C 176.839 176.839 177.670 -0.831 RESID 178 (Y): CA 56.575 56.575 59.819 -3.244 RESID 178 (Y): CB 35.764 35.764 39.564 -3.800 RESID 178 (Y): H 6.166 6.166 7.444 -1.278 RESID 179 (K): N 118.114 118.114 120.764 -2.650 RESID 179 (K): C 176.384 176.384 177.170 -0.786 RESID 179 (K): CA 57.540 57.540 59.296 -1.756 RESID 179 (K): CB 31.024 31.024 32.647 -1.623 RESID 179 (K): H 7.554 7.554 8.128 -0.574 RESID 180 (Y): N 117.346 117.346 115.947 1.399 RESID 180 (Y): C 174.479 174.479 174.602 -0.123 RESID 180 (Y): CA 57.407 57.407 57.434 -0.027 RESID 180 (Y): CB 38.020 38.020 37.552 0.468 RESID 180 (Y): H 7.788 7.788 7.716 0.072 N HA C CA CB H RESID 14 (D): 2.865 ----- -1.139 -0.605 1.661 0.437 RESID 15 (S): -1.052 ----- -0.469 -3.142 0.024 0.736 RESID 16 (V): 2.812 ----- -0.556 -2.055 -0.732 0.536 RESID 17 (F): 4.771 ----- 1.458 1.867 -0.703 -0.085 RESID 18 (L): -2.162 ----- -1.512 -0.360 -1.183 0.032 RESID 19 (Q): 1.309 ----- ----- 0.688 0.090 0.654 RESID 20 (P): ----- ----- 0.787 -1.334 -1.638 ----- RESID 21 (W): 3.310 ----- 0.462 1.135 1.105 0.559 RESID 22 (I): 5.048 ----- -0.319 1.510 0.474 0.460 RESID 23 (K): 0.484 ----- -0.382 0.340 -1.019 1.292 RESID 24 (A): -1.043 ----- -0.434 -0.728 -0.898 0.342 RESID 25 (L): 0.516 ----- 1.442 0.291 -0.263 0.297 RESID 26 (I): 1.810 ----- 0.574 -1.539 -2.317 0.344 RESID 27 (E): 1.336 ----- -0.079 -0.713 -1.169 0.004 RESID 28 (D): 2.625 ----- 0.393 -0.127 -0.678 0.065 RESID 29 (N): 0.514 ----- -1.220 0.926 0.358 -0.242 RESID 30 (S): -0.801 ----- -0.869 -1.221 0.133 0.018 RESID 31 (E): -1.230 ----- 0.079 0.095 1.243 -0.103 RESID 32 (H): 0.288 ----- -0.215 -1.467 -0.026 0.306 RESID 33 (D): 2.475 ----- -1.215 -0.449 -0.585 0.110 RESID 34 (Q): 1.876 ----- -0.956 0.291 -1.881 0.239 RESID 35 (Y): -1.726 ----- -0.238 -2.399 -1.950 0.266 RESID 36 (H): -7.378 ----- ----- -2.920 -1.182 -0.510 RESID 37 (P): ----- ----- 0.282 -1.907 -0.218 ----- RESID 38 (S): 5.593 ----- 0.189 -0.171 -0.525 0.482 RESID 39 (G): 2.290 ----- -0.277 0.032 ----- 0.800 RESID 40 (H): -1.685 ----- -0.172 -2.300 -3.286 0.804 RESID 41 (V): -3.189 ----- 0.563 -0.310 -2.092 -0.399 RESID 42 (I): -0.871 ----- ----- 0.786 -0.290 -0.814 RESID 43 (P): ----- ----- 0.623 -0.653 -0.005 ----- RESID 44 (S): 1.108 ----- -0.867 -0.477 -1.445 0.181 RESID 45 (L): 5.523 ----- 1.250 -1.258 -2.769 0.927 RESID 46 (T): 1.181 ----- 0.094 0.056 0.356 0.311 RESID 47 (K): -0.919 ----- 0.860 -0.727 -1.033 -0.010 RESID 48 (Q): 2.030 ----- 0.345 -0.665 -1.074 -0.341 RESID 49 (D): 1.511 ----- -2.787 0.331 0.548 -0.216 RESID 50 (L): -4.819 ----- -0.733 -0.809 -0.806 -0.701 RESID 51 (A): -1.096 ----- 0.464 -0.231 -1.456 -0.041 RESID 52 (L): -1.203 ----- ----- -1.358 -0.218 -0.884 RESID 53 (P): ----- ----- -0.456 0.220 -0.452 ----- RESID 54 (H): 1.237 ----- 0.368 0.358 0.340 -0.622 RESID 55 (M): -1.390 ----- -0.506 -1.274 -0.476 -0.113 RESID 56 (S): 0.224 ----- ----- -0.041 -1.172 -0.461 RESID 57 (P): ----- ----- 0.443 -0.705 -0.783 ----- RESID 58 (T): 2.668 ----- 1.106 -1.186 -0.212 -0.170 RESID 59 (I): 3.948 ----- -1.735 0.619 -1.200 -0.411 RESID 60 (L): -7.340 ----- 1.808 -1.231 -1.318 -0.526 RESID 61 (T): 0.279 ----- -0.448 -0.054 0.745 -0.177 RESID 62 (N): -0.478 ----- ----- -0.852 0.227 -0.279 RESID 63 (P): ----- ----- -0.350 -0.643 0.464 ----- RESID 64 (C): 1.539 ----- -4.316 -2.978 -0.707 -0.495 RESID 65 (H): -6.906 ----- -0.170 -0.856 -1.495 -0.525 RESID 66 (F): 2.250 ----- 1.437 0.666 -0.042 0.437 RESID 67 (A): -0.498 ----- 0.567 -1.205 1.813 -0.473 RESID 68 (K): -0.449 ----- 0.195 -0.234 -1.183 -0.064 RESID 69 (I): 2.450 ----- 0.248 0.234 -1.653 1.241 RESID 70 (T): 0.106 ----- 0.938 -0.822 -2.307 -0.103 RESID 71 (K): 2.954 ----- 0.020 -0.203 -0.195 -0.078 RESID 72 (F): -0.116 ----- -0.683 0.290 -1.031 -0.087 RESID 73 (Y): 0.312 ----- 0.898 1.091 -0.406 0.218 RESID 74 (N): -1.244 ----- -0.151 -0.606 -2.494 0.066 RESID 75 (V): 2.640 ----- -0.105 0.058 -1.066 -0.822 RESID 76 (C): -0.079 ----- ----- -0.040 -3.540 -0.385 RESID 78 (Y): -0.990 ----- -0.456 1.254 -0.368 0.098 RESID 79 (K): 3.296 ----- 0.708 0.825 -3.721 -0.063 RESID 80 (V): -0.872 ----- -1.526 0.268 -1.398 -0.849 RESID 81 (Y): 3.253 ----- 1.275 1.419 -2.522 -0.392 RESID 82 (A): 4.455 ----- -0.832 0.860 1.291 0.195 RESID 83 (S): -1.408 ----- 1.770 0.285 -0.033 0.538 RESID 84 (I): -3.310 ----- -0.038 -1.001 -1.208 -0.445 RESID 85 (R): -1.276 ----- 0.200 -1.900 -1.083 0.386 RESID 86 (D): 1.754 ----- -0.298 -0.551 -2.907 -0.512 RESID 87 (S): -6.224 ----- -0.651 -0.758 -0.695 -2.059 RESID 88 (S): 0.504 ----- -1.540 2.286 2.744 0.548 RESID 89 (H): 4.227 ----- -1.324 0.850 5.614 1.690 RESID 90 (Q): -4.682 ----- 1.390 -1.264 0.538 -0.737 RESID 91 (I): 1.154 ----- -1.060 0.549 -0.777 0.175 RESID 92 (L): -1.011 ----- 0.541 0.026 -1.192 -1.351 RESID 93 (V): -4.155 ----- -0.399 -0.798 0.529 0.237 RESID 94 (E): -3.945 ----- ----- -0.153 -0.807 -0.368 RESID 95 (F): ----- ----- -0.828 -0.006 -0.587 ----- RESID 96 (S): -0.854 ----- -2.619 -0.268 0.089 -0.384 RESID 97 (Q): -2.256 ----- 1.360 -1.191 -1.581 -0.049 RESID 98 (E): 1.994 ----- -0.664 -0.555 -0.752 0.284 RESID 99 (C): 2.819 ----- 1.218 -1.341 0.358 0.317 RESID 100 (V): -0.014 ----- 0.188 -0.746 -0.445 0.027 RESID 101 (S): 0.705 ----- 1.071 -0.819 -0.961 0.189 RESID 102 (N): 0.631 ----- 0.583 0.261 -0.649 0.431 RESID 103 (F): 2.665 ----- 0.166 0.025 -0.331 -0.396 RESID 104 (E): 0.713 ----- 0.745 -0.015 -1.494 0.016 RESID 105 (R): 1.064 ----- -0.453 -0.761 -0.921 -0.128 RESID 106 (T): 1.451 ----- -0.486 -0.439 0.152 -0.109 RESID 107 (H): 1.110 ----- 0.328 0.120 -0.776 0.375 RESID 108 (N): 1.550 ----- -1.035 -0.716 0.504 -0.188 RESID 109 (C): -1.012 ----- -1.026 -1.268 -1.101 -0.160 RESID 110 (R): -2.916 ----- 1.172 -0.678 -0.663 -0.323 RESID 111 (I): 2.492 ----- ----- 0.765 -0.049 1.015 RESID 112 (T): -0.221 ----- 1.019 -1.899 -0.481 -0.851 RESID 113 (S): 1.650 ----- -0.555 0.812 -0.468 0.102 RESID 114 (E): -4.257 ----- ----- -0.681 -0.215 -0.881 RESID 115 (T): 3.849 ----- 1.573 -0.617 -0.809 -0.274 RESID 116 (T): 1.618 ----- 0.884 -0.103 -0.756 -0.463 RESID 117 (N): 0.742 ----- 0.308 1.105 -2.089 0.218 RESID 118 (C): -1.102 ----- 1.244 0.824 -3.292 -0.209 RESID 119 (L): 5.858 ----- -1.337 0.724 -1.106 -0.050 RESID 120 (M): 5.423 ----- 0.144 -1.056 ----- 0.385 RESID 121 (I): -4.660 ----- 1.352 -2.990 -2.020 -0.641 RESID 122 (I): -1.266 ----- 0.065 -0.886 -0.610 0.290 RESID 123 (G): -2.481 ----- -1.794 -1.207 ----- -0.288 RESID 124 (D): -0.948 ----- 0.406 -1.116 -0.813 -0.521 RESID 125 (A): -0.354 ----- 0.505 -1.462 -0.049 0.483 RESID 126 (D): 1.809 ----- 0.189 -0.387 -1.226 -0.282 RESID 127 (L): 3.227 ----- -0.241 0.192 -0.933 0.477 RESID 128 (V): 6.211 ----- 0.006 -0.318 -1.410 0.227 RESID 129 (Y): 0.179 ----- 0.053 0.187 -1.340 0.167 RESID 130 (V): 2.811 ----- -0.962 0.233 -1.290 0.154 RESID 131 (T): 1.715 ----- -0.075 -1.271 0.461 -0.473 RESID 132 (N): -1.297 ----- ----- -0.149 0.087 -0.272 RESID 133 (S): ----- ----- 0.237 -0.638 ----- ----- RESID 134 (R): 2.896 ----- -0.219 -2.484 -1.268 -0.476 RESID 135 (A): 1.173 ----- 0.254 0.045 -2.148 0.152 RESID 136 (M): -0.117 ----- 0.661 -0.551 -1.156 -0.300 RESID 137 (S): 0.423 ----- 0.299 -0.052 -0.752 -0.131 RESID 138 (H): 3.672 ----- -0.885 0.930 -0.651 0.437 RESID 139 (F): -1.209 ----- -2.153 -0.205 -0.593 -0.516 RESID 140 (K): -2.880 ----- 0.899 -0.820 -1.818 -0.879 RESID 141 (I): -6.873 ----- -1.407 -0.045 3.764 -0.560 RESID 142 (S): -6.620 ----- 2.246 -2.635 -1.354 -0.602 RESID 143 (L): 6.147 ----- 0.017 0.510 -2.591 -0.247 RESID 144 (S): 0.274 ----- ----- -0.404 -1.165 -0.091 RESID 145 (N): -0.001 ----- 1.091 -0.085 -1.183 -0.437 RESID 146 (I): -0.518 ----- -1.463 -0.544 -0.040 0.345 RESID 147 (S): 1.158 ----- ----- -1.605 -1.602 -0.034 RESID 148 (S): ----- ----- 0.732 -1.293 0.644 ----- RESID 149 (K): 2.287 ----- ----- 0.276 0.187 0.641 RESID 150 (E): 1.908 ----- -2.117 -0.321 -2.222 0.099 RESID 151 (I): 5.152 ----- 1.217 0.069 -2.589 -0.554 RESID 152 (V): -3.563 ----- ----- -1.555 -3.210 -0.764 RESID 153 (P): ----- ----- -0.310 -1.390 -0.701 ----- RESID 154 (V): 4.642 ----- -0.022 -0.780 -0.950 0.650 RESID 155 (L): -5.353 ----- 0.304 -1.068 -0.348 -0.971 RESID 156 (N): 0.173 ----- 0.889 -0.633 -1.267 0.181 RESID 157 (V): 0.175 ----- 0.057 1.075 -0.335 -0.073 RESID 158 (N): -0.811 ----- -1.275 -0.808 -0.340 -0.807 RESID 159 (Q): 0.058 ----- 0.455 0.063 1.532 -0.092 RESID 160 (A): -5.053 ----- 0.857 -0.026 -2.167 -0.347 RESID 161 (T): 0.813 ----- ----- -1.045 -2.040 0.203 RESID 162 (I): ----- ----- -0.656 -0.746 1.026 ----- RESID 163 (F): 0.219 ----- ----- 0.502 -1.643 0.248 RESID 165 (I): ----- ----- 0.744 0.231 -0.103 ----- RESID 166 (D): 1.649 ----- -0.672 -1.068 -0.130 0.556 RESID 167 (Q): -1.616 ----- 0.336 -1.642 -0.055 -0.068 RESID 168 (V): -5.593 ----- 0.759 0.953 -1.130 -0.091 RESID 169 (G): -0.893 ----- ----- -0.227 ----- -0.208 RESID 171 (L): ----- ----- 0.593 -0.283 -1.513 ----- RESID 172 (S): -2.893 ----- -1.482 -0.239 -1.260 -0.839 RESID 173 (T): 1.944 ----- 0.361 0.151 -0.984 0.606 RESID 174 (F): 5.007 ----- ----- 0.071 0.401 0.441 RESID 175 (P): ----- ----- 0.683 -1.817 -0.415 ----- RESID 176 (F): -4.821 ----- 0.283 0.665 0.768 0.026 RESID 177 (V): 3.350 ----- -0.784 -1.812 0.081 1.307 RESID 178 (Y): 0.983 ----- -0.831 -3.244 -3.800 -1.278 RESID 179 (K): -2.650 ----- -0.786 -1.756 -1.623 -0.574 RESID 180 (Y): 1.399 ----- -0.123 -0.027 0.468 0.072 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 150 Average Difference: -0.251 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 146 Average Difference: 0.054 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 165 Average Difference: 0.466 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 160 Average Difference: 0.707 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 150 Average Difference: 0.051 +/- 0.536 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.904 -0.604 RESID 13 (T): CA 61.472 61.472 62.151 -0.679 RESID 13 (T): CB 69.201 69.201 69.397 -0.196 RESID 14 (D): N 123.228 123.228 122.576 0.652 RESID 14 (D): C 176.245 176.245 177.076 -0.831 RESID 14 (D): CA 53.996 53.996 54.435 -0.439 RESID 14 (D): CB 41.601 41.601 41.587 0.014 RESID 14 (D): H 8.321 8.321 7.569 0.752 RESID 15 (S): N 115.463 115.463 116.790 -1.327 RESID 15 (S): C 175.991 175.991 176.244 -0.253 RESID 15 (S): CA 58.020 58.020 58.700 -0.680 RESID 15 (S): CB 63.080 63.080 63.819 -0.739 RESID 15 (S): H 8.403 8.403 8.500 -0.097 RESID 16 (V): N 124.538 124.538 122.333 2.205 RESID 16 (V): C 176.097 176.097 176.877 -0.780 RESID 16 (V): CA 62.750 62.750 64.972 -2.222 RESID 16 (V): CB 30.859 30.859 31.555 -0.696 RESID 16 (V): H 8.139 8.139 7.767 0.372 RESID 17 (F): N 119.242 119.242 114.883 4.359 RESID 17 (F): C 176.086 176.086 175.868 0.218 RESID 17 (F): CA 58.934 58.934 57.964 0.970 RESID 17 (F): CB 38.133 38.133 38.605 -0.472 RESID 17 (F): H 7.575 7.575 7.623 -0.049 RESID 18 (L): N 121.292 121.292 121.612 -0.320 RESID 18 (L): C 173.871 173.871 174.975 -1.104 RESID 18 (L): CA 54.048 54.048 53.886 0.162 RESID 18 (L): CB 41.529 41.529 41.970 -0.441 RESID 18 (L): H 7.586 7.586 7.435 0.151 RESID 19 (Q): N 128.124 128.124 124.783 3.341 RESID 19 (Q): CA 53.131 53.131 51.782 1.349 RESID 19 (Q): CB 30.299 30.299 28.855 1.444 RESID 19 (Q): H 8.893 8.893 7.832 1.061 RESID 20 (P): C 176.974 176.974 176.411 0.563 RESID 20 (P): CA 62.459 62.459 63.934 -1.475 RESID 20 (P): CB 29.693 29.693 31.437 -1.744 RESID 21 (W): N 126.042 126.042 122.355 3.687 RESID 21 (W): C 176.624 176.624 176.050 0.574 RESID 21 (W): CA 58.241 58.241 56.962 1.279 RESID 21 (W): CB 31.457 31.457 30.392 1.065 RESID 21 (W): H 9.813 9.813 9.286 0.527 RESID 22 (I): N 128.281 128.281 122.852 5.429 RESID 22 (I): C 176.776 176.776 177.400 -0.624 RESID 22 (I): CA 66.628 66.628 65.003 1.625 RESID 22 (I): CB 37.455 37.455 37.382 0.073 RESID 22 (I): H 8.438 8.438 8.133 0.305 RESID 23 (K): N 121.661 121.661 120.389 1.272 RESID 23 (K): C 177.812 177.812 178.029 -0.217 RESID 23 (K): CA 60.467 60.467 59.339 1.129 RESID 23 (K): CB 31.055 31.055 31.925 -0.870 RESID 23 (K): H 9.062 9.062 8.134 0.928 RESID 24 (A): N 120.454 120.454 120.476 -0.022 RESID 24 (A): C 179.285 179.285 179.700 -0.415 RESID 24 (A): CA 54.076 54.076 54.708 -0.631 RESID 24 (A): CB 17.220 17.220 17.768 -0.548 RESID 24 (A): H 8.447 8.447 8.256 0.191 RESID 25 (L): N 120.482 120.482 117.355 3.127 RESID 25 (L): C 180.269 180.269 178.700 1.569 RESID 25 (L): CA 58.102 58.102 57.693 0.409 RESID 25 (L): CB 41.636 41.636 41.956 -0.320 RESID 25 (L): H 8.071 8.071 7.404 0.667 RESID 26 (I): N 119.868 119.868 112.343 7.525 RESID 26 (I): C 179.617 179.617 176.361 3.256 RESID 26 (I): CA 63.547 63.547 61.429 2.118 RESID 26 (I): CB 35.786 35.786 38.823 -3.037 RESID 26 (I): H 8.158 8.158 7.514 0.644 RESID 27 (E): N 122.067 122.067 120.815 1.252 RESID 27 (E): C 179.103 179.103 178.775 0.328 RESID 27 (E): CA 59.138 59.138 59.471 -0.333 RESID 27 (E): CB 28.461 28.461 29.789 -1.328 RESID 27 (E): H 8.543 8.543 7.844 0.699 RESID 28 (D): N 119.228 119.228 117.687 1.541 RESID 28 (D): C 176.992 176.992 176.617 0.375 RESID 28 (D): CA 55.657 55.657 56.067 -0.410 RESID 28 (D): CB 40.403 40.403 40.993 -0.590 RESID 28 (D): H 8.396 8.396 8.279 0.117 RESID 29 (N): N 117.545 117.545 116.568 0.977 RESID 29 (N): C 174.277 174.277 175.234 -0.957 RESID 29 (N): CA 53.694 53.694 52.853 0.841 RESID 29 (N): CB 40.069 40.069 38.980 1.089 RESID 29 (N): H 7.536 7.536 7.770 -0.234 RESID 30 (S): N 115.444 115.444 115.284 0.160 RESID 30 (S): C 173.942 173.942 175.298 -1.356 RESID 30 (S): CA 58.804 58.804 59.807 -1.003 RESID 30 (S): CB 63.838 63.838 63.661 0.177 RESID 30 (S): H 7.704 7.704 7.591 0.113 RESID 31 (E): N 122.456 122.456 120.314 2.142 RESID 31 (E): C 176.234 176.234 176.307 -0.073 RESID 31 (E): CA 55.633 55.633 56.111 -0.478 RESID 31 (E): CB 29.619 29.619 29.492 0.126 RESID 31 (E): H 8.287 8.287 8.419 -0.132 RESID 32 (H): N 120.953 120.953 117.280 3.673 RESID 32 (H): C 174.779 174.779 174.504 0.275 RESID 32 (H): CA 56.355 56.355 55.267 1.088 RESID 32 (H): CB 29.467 29.467 30.449 -0.982 RESID 32 (H): H 8.207 8.207 7.747 0.460 RESID 33 (D): N 120.471 120.471 119.460 1.011 RESID 33 (D): C 175.225 175.225 176.399 -1.174 RESID 33 (D): CA 54.277 54.277 53.261 1.016 RESID 33 (D): CB 40.007 40.007 41.631 -1.624 RESID 33 (D): H 8.256 8.256 8.465 -0.209 RESID 34 (Q): N 118.522 118.522 119.180 -0.658 RESID 34 (Q): C 175.275 175.275 174.974 0.301 RESID 34 (Q): CA 55.388 55.388 56.494 -1.106 RESID 34 (Q): CB 28.586 28.586 26.895 1.691 RESID 34 (Q): H 7.854 7.854 8.454 -0.600 RESID 35 (Y): N 120.831 120.831 116.664 4.167 RESID 35 (Y): C 174.882 174.882 174.037 0.845 RESID 35 (Y): CA 56.752 56.752 58.120 -1.368 RESID 35 (Y): CB 36.712 36.712 35.428 1.284 RESID 35 (Y): H 8.072 8.072 8.530 -0.458 RESID 36 (H): N 121.429 121.429 122.366 -0.937 RESID 36 (H): CA 53.280 53.280 54.045 -0.765 RESID 36 (H): CB 29.223 29.223 31.584 -2.361 RESID 36 (H): H 7.788 7.788 7.708 0.080 RESID 37 (P): C 177.021 177.021 175.733 1.288 RESID 37 (P): CA 62.947 62.947 62.751 0.196 RESID 37 (P): CB 31.735 31.735 33.272 -1.537 RESID 38 (S): N 117.550 117.550 116.699 0.851 RESID 38 (S): C 174.281 174.281 174.592 -0.311 RESID 38 (S): CA 57.494 57.494 56.579 0.915 RESID 38 (S): CB 63.795 63.795 65.241 -1.446 RESID 38 (S): H 8.808 8.808 8.628 0.180 RESID 39 (G): N 113.547 113.547 108.332 5.215 RESID 39 (G): C 173.690 173.690 173.413 0.277 RESID 39 (G): CA 44.463 44.463 43.888 0.575 RESID 39 (G): H 8.564 8.564 8.542 0.022 RESID 40 (H): N 121.529 121.529 117.765 3.764 RESID 40 (H): C 175.794 175.794 176.046 -0.252 RESID 40 (H): CA 55.796 55.796 57.375 -1.579 RESID 40 (H): CB 26.887 26.887 29.922 -3.035 RESID 40 (H): H 9.071 9.071 8.245 0.826 RESID 41 (V): N 115.423 115.423 117.773 -2.350 RESID 41 (V): C 176.247 176.247 174.881 1.366 RESID 41 (V): CA 62.424 62.424 62.109 0.315 RESID 41 (V): CB 31.201 31.201 33.506 -2.305 RESID 41 (V): H 8.201 8.201 8.780 -0.579 RESID 42 (I): N 120.213 120.213 121.348 -1.135 RESID 42 (I): CA 58.655 58.655 56.490 2.165 RESID 42 (I): CB 39.579 39.579 37.838 1.741 RESID 42 (I): H 7.305 7.305 7.559 -0.254 RESID 43 (P): C 177.076 177.076 176.387 0.689 RESID 43 (P): CA 62.446 62.446 63.191 -0.745 RESID 43 (P): CB 32.486 32.486 32.690 -0.204 RESID 44 (S): N 116.530 116.530 115.837 0.693 RESID 44 (S): C 173.398 173.398 173.830 -0.432 RESID 44 (S): CA 57.636 57.636 57.951 -0.315 RESID 44 (S): CB 63.032 63.032 63.495 -0.463 RESID 44 (S): H 8.436 8.436 8.355 0.081 RESID 45 (L): N 127.441 127.441 126.458 0.983 RESID 45 (L): C 178.103 178.103 177.036 1.067 RESID 45 (L): CA 52.534 52.534 53.749 -1.216 RESID 45 (L): CB 42.737 42.737 44.264 -1.527 RESID 45 (L): H 9.947 9.947 8.314 1.633 RESID 46 (T): N 114.571 114.571 114.340 0.231 RESID 46 (T): C 175.217 175.217 175.338 -0.121 RESID 46 (T): CA 60.441 60.441 60.281 0.160 RESID 46 (T): CB 71.156 71.156 70.792 0.364 RESID 46 (T): H 9.328 9.328 8.764 0.564 RESID 47 (K): N 120.404 120.404 120.647 -0.243 RESID 47 (K): C 179.434 179.434 178.724 0.710 RESID 47 (K): CA 59.340 59.340 60.433 -1.093 RESID 47 (K): CB 30.960 30.960 32.172 -1.212 RESID 47 (K): H 8.690 8.690 8.579 0.111 RESID 48 (Q): N 119.487 119.487 117.590 1.897 RESID 48 (Q): C 178.691 178.691 178.490 0.201 RESID 48 (Q): CA 58.356 58.356 58.734 -0.378 RESID 48 (Q): CB 27.365 27.365 28.510 -1.145 RESID 48 (Q): H 8.082 8.082 8.052 0.030 RESID 49 (D): N 122.541 122.541 120.396 2.145 RESID 49 (D): C 175.759 175.759 178.412 -2.653 RESID 49 (D): CA 57.516 57.516 56.854 0.662 RESID 49 (D): CB 41.147 41.147 40.694 0.453 RESID 49 (D): H 7.743 7.743 7.483 0.260 RESID 50 (L): N 113.803 113.803 119.779 -5.976 RESID 50 (L): C 178.243 178.243 179.554 -1.311 RESID 50 (L): CA 56.063 56.063 57.723 -1.660 RESID 50 (L): CB 41.162 41.162 41.796 -0.634 RESID 50 (L): H 7.307 7.307 8.361 -1.054 RESID 51 (A): N 120.417 120.417 121.837 -1.420 RESID 51 (A): C 178.660 178.660 178.099 0.561 RESID 51 (A): CA 53.718 53.718 54.449 -0.731 RESID 51 (A): CB 18.193 18.193 19.372 -1.179 RESID 51 (A): H 7.677 7.677 7.937 -0.260 RESID 52 (L): N 116.642 116.642 118.493 -1.851 RESID 52 (L): CA 51.307 51.307 51.937 -0.630 RESID 52 (L): CB 42.099 42.099 42.313 -0.214 RESID 52 (L): H 6.992 6.992 7.740 -0.748 RESID 53 (P): C 177.594 177.594 177.927 -0.333 RESID 53 (P): CA 65.466 65.466 64.656 0.810 RESID 53 (P): CB 31.761 31.761 31.938 -0.177 RESID 54 (H): N 112.752 112.752 112.829 -0.077 RESID 54 (H): C 175.187 175.187 174.530 0.657 RESID 54 (H): CA 57.695 57.695 57.263 0.432 RESID 54 (H): CB 28.716 28.716 28.614 0.102 RESID 54 (H): H 8.274 8.274 8.569 -0.295 RESID 55 (M): N 116.326 116.326 118.074 -1.748 RESID 55 (M): C 175.522 175.522 175.761 -0.239 RESID 55 (M): CA 53.185 53.185 54.222 -1.038 RESID 55 (M): CB 32.240 32.240 32.401 -0.161 RESID 55 (M): H 7.254 7.254 7.317 -0.063 RESID 56 (S): N 116.685 116.685 116.781 -0.096 RESID 56 (S): CA 54.269 54.269 54.244 0.025 RESID 56 (S): CB 63.227 63.227 64.394 -1.167 RESID 56 (S): H 7.038 7.038 7.359 -0.321 RESID 57 (P): C 178.714 178.714 177.926 0.788 RESID 57 (P): CA 64.333 64.333 65.474 -1.141 RESID 57 (P): CB 31.044 31.044 31.805 -0.760 RESID 58 (T): N 115.440 115.440 108.642 6.798 RESID 58 (T): C 175.811 175.811 174.891 0.920 RESID 58 (T): CA 65.411 65.411 64.320 1.091 RESID 58 (T): CB 68.208 68.208 68.239 -0.031 RESID 58 (T): H 7.560 7.560 7.722 -0.162 RESID 59 (I): N 122.823 122.823 118.891 3.932 RESID 59 (I): C 176.672 176.672 177.497 -0.825 RESID 59 (I): CA 64.230 64.230 62.692 1.538 RESID 59 (I): CB 37.283 37.283 38.785 -1.502 RESID 59 (I): H 7.182 7.182 7.426 -0.244 RESID 60 (L): N 113.853 113.853 120.181 -6.328 RESID 60 (L): C 179.288 179.288 177.400 1.888 RESID 60 (L): CA 56.589 56.589 57.743 -1.155 RESID 60 (L): CB 40.734 40.734 41.863 -1.129 RESID 60 (L): H 7.894 7.894 8.082 -0.188 RESID 61 (T): N 107.267 107.267 105.917 1.350 RESID 61 (T): C 173.987 173.987 174.459 -0.472 RESID 61 (T): CA 61.516 61.516 61.272 0.244 RESID 61 (T): CB 69.919 69.919 68.941 0.978 RESID 61 (T): H 7.427 7.427 7.667 -0.240 RESID 62 (N): N 121.377 121.377 121.360 0.017 RESID 62 (N): CA 49.977 49.977 50.590 -0.613 RESID 62 (N): CB 39.885 39.885 39.841 0.044 RESID 62 (N): H 7.368 7.368 7.704 -0.336 RESID 63 (P): C 176.868 176.868 178.032 -1.164 RESID 63 (P): CA 64.130 64.130 65.394 -1.264 RESID 63 (P): CB 32.275 32.275 32.294 -0.019 RESID 64 (C): N 113.208 113.208 114.250 -1.042 RESID 64 (C): C 170.205 170.205 175.234 -5.029 RESID 64 (C): CA 56.943 56.943 60.734 -3.791 RESID 64 (C): CB 26.242 26.242 26.911 -0.669 RESID 64 (C): H 7.072 7.072 8.268 -1.196 RESID 65 (H): N 108.987 108.987 114.772 -5.785 RESID 65 (H): C 174.303 174.303 174.078 0.225 RESID 65 (H): CA 56.141 56.141 57.436 -1.295 RESID 65 (H): CB 28.565 28.565 30.156 -1.591 RESID 65 (H): H 6.651 6.651 7.295 -0.644 RESID 66 (F): N 116.823 116.823 120.495 -3.672 RESID 66 (F): C 174.308 174.308 174.126 0.182 RESID 66 (F): CA 56.990 56.990 57.897 -0.907 RESID 66 (F): CB 41.535 41.535 40.121 1.414 RESID 66 (F): H 7.548 7.548 7.627 -0.079 RESID 67 (A): N 119.242 119.242 124.875 -5.633 RESID 67 (A): C 175.495 175.495 175.274 0.221 RESID 67 (A): CA 50.842 50.842 51.254 -0.412 RESID 67 (A): CB 24.144 24.144 22.994 1.150 RESID 67 (A): H 8.646 8.646 9.174 -0.528 RESID 68 (K): N 118.338 118.338 122.865 -4.527 RESID 68 (K): C 176.011 176.011 175.699 0.312 RESID 68 (K): CA 54.557 54.557 54.441 0.115 RESID 68 (K): CB 34.575 34.575 34.900 -0.325 RESID 68 (K): H 8.373 8.373 8.297 0.076 RESID 69 (I): N 126.321 126.321 127.027 -0.706 RESID 69 (I): C 176.711 176.711 176.710 0.001 RESID 69 (I): CA 61.581 61.581 62.343 -0.761 RESID 69 (I): CB 37.161 37.161 37.890 -0.729 RESID 69 (I): H 9.660 9.660 9.083 0.577 RESID 70 (T): N 118.154 118.154 119.401 -1.247 RESID 70 (T): C 175.076 175.076 174.725 0.351 RESID 70 (T): CA 60.883 60.883 61.800 -0.917 RESID 70 (T): CB 68.643 68.643 70.500 -1.857 RESID 70 (T): H 8.785 8.785 8.677 0.108 RESID 71 (K): N 122.877 122.877 119.910 2.967 RESID 71 (K): C 173.355 173.355 173.259 0.096 RESID 71 (K): CA 56.459 56.459 56.170 0.289 RESID 71 (K): CB 34.142 34.142 34.217 -0.075 RESID 71 (K): H 7.088 7.088 7.189 -0.101 RESID 72 (F): N 122.143 122.143 122.284 -0.141 RESID 72 (F): C 175.071 175.071 175.673 -0.602 RESID 72 (F): CA 57.980 57.980 58.228 -0.248 RESID 72 (F): CB 39.359 39.359 40.329 -0.970 RESID 72 (F): H 8.530 8.530 8.720 -0.190 RESID 73 (Y): N 123.208 123.208 120.813 2.395 RESID 73 (Y): C 176.295 176.295 175.270 1.025 RESID 73 (Y): CA 60.464 60.464 59.031 1.433 RESID 73 (Y): CB 39.634 39.634 40.192 -0.558 RESID 73 (Y): H 9.437 9.437 9.029 0.408 RESID 74 (N): N 113.786 113.786 118.816 -5.030 RESID 74 (N): C 172.652 172.652 173.358 -0.706 RESID 74 (N): CA 52.675 52.675 53.343 -0.668 RESID 74 (N): CB 39.801 39.801 39.641 0.160 RESID 74 (N): H 7.993 7.993 8.352 -0.359 RESID 75 (V): N 124.913 124.913 124.305 0.608 RESID 75 (V): C 175.179 175.179 175.537 -0.358 RESID 75 (V): CA 61.422 61.422 62.677 -1.255 RESID 75 (V): CB 33.185 33.185 32.322 0.863 RESID 75 (V): H 7.721 7.721 8.396 -0.675 RESID 76 (C): N 125.698 125.698 126.254 -0.556 RESID 76 (C): CA 57.694 57.694 56.319 1.375 RESID 76 (C): CB 27.993 27.993 32.189 -4.196 RESID 76 (C): H 8.677 8.677 7.920 0.757 RESID 78 (Y): N 109.730 109.730 116.903 -7.173 RESID 78 (Y): C 173.592 173.592 174.075 -0.483 RESID 78 (Y): CA 60.078 60.078 59.719 0.359 RESID 78 (Y): CB 35.627 35.627 35.278 0.349 RESID 78 (Y): H 8.215 8.215 8.317 -0.102 RESID 79 (K): N 119.181 119.181 118.448 0.733 RESID 79 (K): C 175.198 175.198 174.796 0.402 RESID 79 (K): CA 55.243 55.243 55.452 -0.209 RESID 79 (K): CB 33.522 33.522 33.956 -0.434 RESID 79 (K): H 7.695 7.695 7.624 0.071 RESID 80 (V): N 118.700 118.700 121.943 -3.243 RESID 80 (V): C 172.953 172.953 174.756 -1.803 RESID 80 (V): CA 61.093 61.093 61.230 -0.137 RESID 80 (V): CB 34.048 34.048 33.697 0.351 RESID 80 (V): H 7.478 7.478 7.596 -0.118 RESID 81 (Y): N 128.065 128.065 126.561 1.504 RESID 81 (Y): C 175.948 175.948 174.810 1.138 RESID 81 (Y): CA 57.836 57.836 56.513 1.323 RESID 81 (Y): CB 37.594 37.594 40.181 -2.587 RESID 81 (Y): H 8.851 8.851 9.114 -0.263 RESID 82 (A): N 130.227 130.227 126.220 4.007 RESID 82 (A): C 174.291 174.291 175.294 -1.003 RESID 82 (A): CA 51.702 51.702 51.147 0.555 RESID 82 (A): CB 24.004 24.004 22.604 1.400 RESID 82 (A): H 9.673 9.673 9.392 0.281 RESID 83 (S): N 112.455 112.455 112.701 -0.246 RESID 83 (S): C 175.055 175.055 173.704 1.351 RESID 83 (S): CA 56.656 56.656 57.032 -0.376 RESID 83 (S): CB 65.405 65.405 66.308 -0.903 RESID 83 (S): H 8.975 8.975 8.654 0.321 RESID 84 (I): N 115.288 115.288 114.900 0.388 RESID 84 (I): C 173.569 173.569 173.945 -0.376 RESID 84 (I): CA 57.822 57.822 58.859 -1.037 RESID 84 (I): CB 41.310 41.310 42.521 -1.211 RESID 84 (I): H 8.657 8.657 9.081 -0.424 RESID 85 (R): N 116.138 116.138 121.563 -5.425 RESID 85 (R): C 174.594 174.594 175.095 -0.501 RESID 85 (R): CA 52.721 52.721 54.320 -1.599 RESID 85 (R): CB 33.188 33.188 34.588 -1.400 RESID 85 (R): H 9.306 9.306 8.842 0.464 RESID 86 (D): N 121.622 121.622 125.500 -3.878 RESID 86 (D): C 175.804 175.804 175.841 -0.037 RESID 86 (D): CA 51.666 51.666 52.762 -1.096 RESID 86 (D): CB 38.969 38.969 41.895 -2.925 RESID 86 (D): H 7.506 7.506 8.608 -1.102 RESID 87 (S): N 109.487 109.487 113.942 -4.455 RESID 87 (S): C 174.343 174.343 175.969 -1.626 RESID 87 (S): CA 59.775 59.775 60.830 -1.055 RESID 87 (S): CB 62.824 62.824 63.915 -1.091 RESID 87 (S): H 6.452 6.452 8.660 -2.208 RESID 88 (S): N 117.714 117.714 113.121 4.593 RESID 88 (S): C 172.322 172.322 173.911 -1.589 RESID 88 (S): CA 60.625 60.625 58.342 2.283 RESID 88 (S): CB 66.392 66.392 64.164 2.228 RESID 88 (S): H 8.852 8.852 8.336 0.516 RESID 89 (H): N 121.987 121.987 117.615 4.372 RESID 89 (H): C 173.253 173.253 173.064 0.189 RESID 89 (H): CA 55.530 55.530 55.573 -0.043 RESID 89 (H): CB 36.622 36.622 33.328 3.294 RESID 89 (H): H 9.568 9.568 8.879 0.689 RESID 90 (Q): N 112.816 112.816 119.568 -6.752 RESID 90 (Q): C 175.640 175.640 173.701 1.939 RESID 90 (Q): CA 53.060 53.060 53.705 -0.645 RESID 90 (Q): CB 32.977 32.977 31.949 1.028 RESID 90 (Q): H 7.942 7.942 8.237 -0.295 RESID 91 (I): N 119.354 119.354 123.357 -4.003 RESID 91 (I): C 172.309 172.309 173.738 -1.429 RESID 91 (I): CA 61.019 61.019 59.195 1.824 RESID 91 (I): CB 41.077 41.077 42.497 -1.420 RESID 91 (I): H 8.937 8.937 8.848 0.089 RESID 92 (L): N 125.414 125.414 127.835 -2.421 RESID 92 (L): C 175.848 175.848 175.651 0.197 RESID 92 (L): CA 55.084 55.084 55.695 -0.611 RESID 92 (L): CB 40.637 40.637 42.034 -1.397 RESID 92 (L): H 7.192 7.192 8.548 -1.356 RESID 93 (V): N 116.666 116.666 120.439 -3.773 RESID 93 (V): C 173.013 173.013 173.615 -0.602 RESID 93 (V): CA 58.637 58.637 59.349 -0.712 RESID 93 (V): CB 35.844 35.844 35.711 0.133 RESID 93 (V): H 9.225 9.225 9.166 0.059 RESID 94 (E): N 124.248 124.248 126.978 -2.730 RESID 94 (E): CA 53.418 53.418 53.505 -0.087 RESID 94 (E): CB 32.133 32.133 33.615 -1.482 RESID 94 (E): H 8.549 8.549 8.837 -0.288 RESID 95 (F): C 175.472 175.472 176.136 -0.664 RESID 95 (F): CA 56.710 56.710 56.891 -0.181 RESID 95 (F): CB 38.774 38.774 40.280 -1.506 RESID 96 (S): N 119.651 119.651 119.630 0.021 RESID 96 (S): C 173.024 173.024 176.192 -3.168 RESID 96 (S): CA 57.233 57.233 57.938 -0.704 RESID 96 (S): CB 65.249 65.249 65.470 -0.221 RESID 96 (S): H 8.203 8.203 8.657 -0.454 RESID 97 (Q): N 120.894 120.894 121.148 -0.254 RESID 97 (Q): C 179.424 179.424 177.915 1.509 RESID 97 (Q): CA 58.799 58.799 59.421 -0.622 RESID 97 (Q): CB 26.863 26.863 27.815 -0.952 RESID 97 (Q): H 8.949 8.949 9.090 -0.141 RESID 98 (E): N 121.467 121.467 120.830 0.637 RESID 98 (E): C 177.401 177.401 178.994 -1.593 RESID 98 (E): CA 59.056 59.056 59.142 -0.086 RESID 98 (E): CB 28.654 28.654 28.940 -0.286 RESID 98 (E): H 8.759 8.759 8.473 0.286 RESID 99 (C): N 122.363 122.363 119.210 3.153 RESID 99 (C): C 178.667 178.667 177.517 1.150 RESID 99 (C): CA 61.683 61.683 64.188 -2.505 RESID 99 (C): CB 27.002 27.002 27.913 -0.910 RESID 99 (C): H 8.194 8.194 7.796 0.398 RESID 100 (V): N 120.067 120.067 119.699 0.368 RESID 100 (V): C 178.191 178.191 178.048 0.143 RESID 100 (V): CA 66.503 66.503 67.011 -0.508 RESID 100 (V): CB 31.299 31.299 31.753 -0.454 RESID 100 (V): H 8.584 8.584 8.183 0.401 RESID 101 (S): N 117.155 117.155 115.588 1.567 RESID 101 (S): C 177.930 177.930 176.998 0.932 RESID 101 (S): CA 61.182 61.182 61.279 -0.097 RESID 101 (S): CB 62.112 62.112 63.203 -1.091 RESID 101 (S): H 8.685 8.685 8.757 -0.072 RESID 102 (N): N 120.931 120.931 121.909 -0.978 RESID 102 (N): C 178.047 178.047 177.679 0.368 RESID 102 (N): CA 56.108 56.108 55.806 0.302 RESID 102 (N): CB 37.456 37.456 37.709 -0.253 RESID 102 (N): H 8.638 8.638 8.205 0.433 RESID 103 (F): N 124.907 124.907 118.974 5.933 RESID 103 (F): C 177.886 177.886 177.995 -0.109 RESID 103 (F): CA 61.734 61.734 61.812 -0.078 RESID 103 (F): CB 38.976 38.976 38.334 0.642 RESID 103 (F): H 8.495 8.495 7.869 0.626 RESID 104 (E): N 120.930 120.930 120.072 0.858 RESID 104 (E): C 180.036 180.036 179.382 0.654 RESID 104 (E): CA 59.070 59.070 59.404 -0.334 RESID 104 (E): CB 28.323 28.323 29.736 -1.413 RESID 104 (E): H 8.614 8.614 8.244 0.370 RESID 105 (R): N 119.201 119.201 118.363 0.838 RESID 105 (R): C 178.097 178.097 178.513 -0.416 RESID 105 (R): CA 58.179 58.179 58.618 -0.439 RESID 105 (R): CB 29.305 29.305 30.624 -1.319 RESID 105 (R): H 7.976 7.976 8.323 -0.347 RESID 106 (T): N 114.725 114.725 113.496 1.229 RESID 106 (T): C 175.323 175.323 175.981 -0.658 RESID 106 (T): CA 65.164 65.164 65.568 -0.404 RESID 106 (T): CB 68.964 68.964 68.918 0.046 RESID 106 (T): H 7.744 7.744 8.008 -0.264 RESID 107 (H): N 116.911 116.911 116.642 0.269 RESID 107 (H): C 174.769 174.769 174.605 0.164 RESID 107 (H): CA 56.636 56.636 57.021 -0.385 RESID 107 (H): CB 29.833 29.833 30.615 -0.782 RESID 107 (H): H 8.033 8.033 7.529 0.504 RESID 108 (N): N 118.204 118.204 116.062 2.142 RESID 108 (N): C 173.328 173.328 174.717 -1.389 RESID 108 (N): CA 53.859 53.859 54.630 -0.771 RESID 108 (N): CB 36.623 36.623 36.115 0.508 RESID 108 (N): H 8.135 8.135 8.548 -0.413 RESID 109 (C): N 111.643 111.643 114.404 -2.761 RESID 109 (C): C 171.934 171.934 173.286 -1.352 RESID 109 (C): CA 55.233 55.233 56.148 -0.915 RESID 109 (C): CB 29.518 29.518 30.259 -0.741 RESID 109 (C): H 7.493 7.493 8.524 -1.031 RESID 110 (R): N 117.680 117.680 120.380 -2.700 RESID 110 (R): C 179.018 179.018 177.582 1.436 RESID 110 (R): CA 54.914 54.914 55.392 -0.478 RESID 110 (R): CB 30.252 30.252 30.834 -0.582 RESID 110 (R): H 8.271 8.271 8.259 0.012 RESID 111 (I): N 124.684 124.684 121.449 3.235 RESID 111 (I): CA 63.115 63.115 63.377 -0.262 RESID 111 (I): CB 37.530 37.530 37.631 -0.101 RESID 111 (I): H 9.551 9.551 8.457 1.094 RESID 112 (T): N 106.975 106.975 108.079 -1.104 RESID 112 (T): C 175.160 175.160 174.535 0.625 RESID 112 (T): CA 60.029 60.029 62.094 -2.066 RESID 112 (T): CB 67.949 67.949 67.931 0.018 RESID 112 (T): H 6.484 6.484 7.519 -1.035 RESID 113 (S): N 118.281 118.281 116.264 2.017 RESID 113 (S): C 173.813 173.813 173.918 -0.105 RESID 113 (S): CA 58.470 58.470 57.636 0.834 RESID 113 (S): CB 62.730 62.730 63.494 -0.764 RESID 113 (S): H 7.446 7.446 7.380 0.066 RESID 114 (E): N 121.273 121.273 121.443 -0.170 RESID 114 (E): CA 56.911 56.911 57.711 -0.800 RESID 114 (E): CB 27.463 27.463 27.683 -0.220 RESID 114 (E): H 8.350 8.350 8.805 -0.455 RESID 115 (T): N 109.184 109.184 112.007 -2.823 RESID 115 (T): C 177.031 177.031 176.187 0.844 RESID 115 (T): CA 61.908 61.908 64.339 -2.431 RESID 115 (T): CB 69.072 69.072 70.002 -0.930 RESID 115 (T): H 7.689 7.689 8.141 -0.452 RESID 116 (T): N 115.339 115.339 119.053 -3.714 RESID 116 (T): C 175.023 175.023 175.022 0.001 RESID 116 (T): CA 63.834 63.834 67.190 -3.356 RESID 116 (T): CB 68.130 68.130 68.755 -0.626 RESID 116 (T): H 7.979 7.979 8.597 -0.618 RESID 117 (N): N 118.558 118.558 116.612 1.946 RESID 117 (N): C 174.413 174.413 173.979 0.434 RESID 117 (N): CA 53.549 53.549 52.681 0.868 RESID 117 (N): CB 37.548 37.548 38.405 -0.857 RESID 117 (N): H 8.295 8.295 8.400 -0.105 RESID 118 (C): N 116.611 116.611 116.634 -0.023 RESID 118 (C): C 174.430 174.430 173.345 1.085 RESID 118 (C): CA 58.206 58.206 57.625 0.581 RESID 118 (C): CB 28.866 28.866 31.737 -2.871 RESID 118 (C): H 7.548 7.548 7.825 -0.277 RESID 119 (L): N 125.613 125.613 122.928 2.685 RESID 119 (L): C 174.612 174.612 174.805 -0.193 RESID 119 (L): CA 54.869 54.869 54.115 0.753 RESID 119 (L): CB 42.394 42.394 45.875 -3.481 RESID 119 (L): H 8.840 8.840 9.191 -0.350 RESID 120 (M): N 128.079 128.079 126.500 1.579 RESID 120 (M): C 174.384 174.384 174.443 -0.059 RESID 120 (M): CA 53.292 53.292 55.056 -1.764 RESID 120 (M): H 9.274 9.274 8.426 0.848 RESID 121 (I): N 120.093 120.093 125.672 -5.579 RESID 121 (I): C 176.479 176.479 175.419 1.060 RESID 121 (I): CA 55.536 55.536 58.273 -2.737 RESID 121 (I): CB 36.335 36.335 38.818 -2.482 RESID 121 (I): H 8.527 8.527 9.161 -0.634 RESID 122 (I): N 119.127 119.127 121.668 -2.541 RESID 122 (I): C 174.904 174.904 174.767 0.137 RESID 122 (I): CA 57.790 57.790 58.444 -0.654 RESID 122 (I): CB 41.605 41.605 41.456 0.149 RESID 122 (I): H 8.913 8.913 8.918 -0.005 RESID 123 (G): N 106.647 106.647 109.066 -2.419 RESID 123 (G): C 170.571 170.571 172.196 -1.625 RESID 123 (G): CA 43.698 43.698 44.896 -1.198 RESID 123 (G): H 8.373 8.373 8.828 -0.455 RESID 124 (D): N 119.021 119.021 120.464 -1.443 RESID 124 (D): C 174.481 174.481 174.168 0.313 RESID 124 (D): CA 53.993 53.993 54.994 -1.001 RESID 124 (D): CB 39.163 39.163 40.078 -0.915 RESID 124 (D): H 7.712 7.712 8.385 -0.673 RESID 125 (A): N 122.997 122.997 123.728 -0.731 RESID 125 (A): C 175.798 175.798 175.268 0.530 RESID 125 (A): CA 49.258 49.258 50.489 -1.231 RESID 125 (A): CB 23.466 23.466 23.463 0.003 RESID 125 (A): H 8.502 8.502 7.676 0.826 RESID 126 (D): N 121.643 121.643 123.007 -1.364 RESID 126 (D): C 174.129 174.129 174.569 -0.440 RESID 126 (D): CA 51.984 51.984 52.712 -0.728 RESID 126 (D): CB 43.380 43.380 44.730 -1.350 RESID 126 (D): H 8.656 8.656 8.723 -0.067 RESID 127 (L): N 124.869 124.869 127.784 -2.915 RESID 127 (L): C 175.007 175.007 174.895 0.112 RESID 127 (L): CA 53.944 53.944 54.108 -0.163 RESID 127 (L): CB 43.759 43.759 43.355 0.404 RESID 127 (L): H 8.886 8.886 8.086 0.800 RESID 128 (V): N 122.817 122.817 120.529 2.288 RESID 128 (V): C 173.242 173.242 173.683 -0.441 RESID 128 (V): CA 58.875 58.875 59.633 -0.758 RESID 128 (V): CB 34.062 34.062 35.347 -1.286 RESID 128 (V): H 8.737 8.737 8.953 -0.216 RESID 129 (Y): N 120.375 120.375 118.208 2.167 RESID 129 (Y): C 176.280 176.280 176.066 0.214 RESID 129 (Y): CA 57.265 57.265 57.188 0.077 RESID 129 (Y): CB 38.931 38.931 41.593 -2.662 RESID 129 (Y): H 8.585 8.585 8.374 0.211 RESID 130 (V): N 121.466 121.466 117.342 4.124 RESID 130 (V): C 174.139 174.139 174.736 -0.597 RESID 130 (V): CA 59.324 59.324 59.396 -0.072 RESID 130 (V): CB 34.193 34.193 35.572 -1.379 RESID 130 (V): H 8.851 8.851 9.099 -0.248 RESID 131 (T): N 113.648 113.648 112.954 0.694 RESID 131 (T): C 175.861 175.861 175.623 0.238 RESID 131 (T): CA 59.748 59.748 59.650 0.098 RESID 131 (T): CB 70.864 70.864 70.906 -0.042 RESID 131 (T): H 7.768 7.768 7.958 -0.190 RESID 132 (N): N 119.407 119.407 120.165 -0.758 RESID 132 (N): CA 56.643 56.643 56.846 -0.203 RESID 132 (N): CB 38.269 38.269 38.144 0.125 RESID 132 (N): H 8.518 8.518 8.704 -0.186 RESID 133 (S): C 176.763 176.763 176.409 0.354 RESID 133 (S): CA 61.287 61.287 61.331 -0.044 RESID 134 (R): N 124.193 124.193 121.228 2.965 RESID 134 (R): C 178.393 178.393 178.605 -0.212 RESID 134 (R): CA 57.034 57.034 58.986 -1.952 RESID 134 (R): CB 29.051 29.051 30.070 -1.019 RESID 134 (R): H 7.333 7.333 7.660 -0.327 RESID 135 (A): N 124.165 124.165 122.851 1.314 RESID 135 (A): C 180.063 180.063 179.361 0.702 RESID 135 (A): CA 55.239 55.239 55.225 0.014 RESID 135 (A): CB 16.063 16.063 18.448 -2.385 RESID 135 (A): H 8.656 8.656 8.377 0.279 RESID 136 (M): N 117.770 117.770 116.444 1.326 RESID 136 (M): C 178.837 178.837 178.831 0.006 RESID 136 (M): CA 58.214 58.214 58.949 -0.735 RESID 136 (M): CB 31.493 31.493 32.683 -1.190 RESID 136 (M): H 8.211 8.211 8.139 0.072 RESID 137 (S): N 114.607 114.607 114.560 0.047 RESID 137 (S): C 176.196 176.196 176.782 -0.586 RESID 137 (S): CA 60.589 60.589 60.605 -0.016 RESID 137 (S): CB 62.236 62.236 63.299 -1.063 RESID 137 (S): H 8.021 8.021 8.112 -0.091 RESID 138 (H): N 120.793 120.793 120.716 0.077 RESID 138 (H): C 174.530 174.530 175.611 -1.081 RESID 138 (H): CA 58.296 58.296 57.013 1.283 RESID 138 (H): CB 29.593 29.593 30.931 -1.338 RESID 138 (H): H 8.462 8.462 7.884 0.578 RESID 139 (F): N 114.046 114.046 114.738 -0.692 RESID 139 (F): C 173.540 173.540 176.005 -2.465 RESID 139 (F): CA 58.722 58.722 59.051 -0.329 RESID 139 (F): CB 38.583 38.583 39.689 -1.106 RESID 139 (F): H 7.466 7.466 7.949 -0.483 RESID 140 (K): N 110.734 110.734 115.668 -4.934 RESID 140 (K): C 175.951 175.951 175.223 0.728 RESID 140 (K): CA 56.106 56.106 56.849 -0.743 RESID 140 (K): CB 27.887 27.887 29.470 -1.583 RESID 140 (K): H 7.141 7.141 8.380 -1.239 RESID 141 (I): N 114.716 114.716 119.496 -4.780 RESID 141 (I): C 173.514 173.514 173.898 -0.384 RESID 141 (I): CA 58.801 58.801 60.165 -1.364 RESID 141 (I): CB 41.595 41.595 40.017 1.579 RESID 141 (I): H 7.309 7.309 7.497 -0.188 RESID 142 (S): N 115.031 115.031 121.089 -6.058 RESID 142 (S): C 176.437 176.437 175.847 0.590 RESID 142 (S): CA 55.685 55.685 58.057 -2.372 RESID 142 (S): CB 62.911 62.911 63.896 -0.985 RESID 142 (S): H 7.814 7.814 8.379 -0.565 RESID 143 (L): N 127.405 127.405 126.608 0.797 RESID 143 (L): C 178.496 178.496 178.502 -0.006 RESID 143 (L): CA 56.183 56.183 56.583 -0.400 RESID 143 (L): CB 40.186 40.186 41.536 -1.350 RESID 143 (L): H 8.735 8.735 9.332 -0.597 RESID 144 (S): N 114.479 114.479 114.467 0.012 RESID 144 (S): CA 60.242 60.242 60.770 -0.528 RESID 144 (S): CB 61.694 61.694 62.965 -1.271 RESID 144 (S): H 8.140 8.140 7.821 0.319 RESID 145 (N): N 117.299 117.299 118.820 -1.521 RESID 145 (N): C 175.940 175.940 175.699 0.241 RESID 145 (N): CA 54.269 54.269 54.269 0.000 RESID 145 (N): CB 38.284 38.284 39.797 -1.513 RESID 145 (N): H 7.735 7.735 7.637 0.098 RESID 146 (I): N 112.479 112.479 111.580 0.899 RESID 146 (I): C 174.155 174.155 174.457 -0.302 RESID 146 (I): CA 60.838 60.838 60.921 -0.083 RESID 146 (I): CB 39.123 39.123 39.172 -0.049 RESID 146 (I): H 7.489 7.489 7.416 0.073 RESID 147 (S): N 114.961 114.961 114.809 0.152 RESID 147 (S): CA 56.770 56.770 56.902 -0.132 RESID 147 (S): CB 64.077 64.077 65.223 -1.146 RESID 147 (S): H 7.794 7.794 7.870 -0.076 RESID 148 (S): C 174.292 174.292 174.701 -0.409 RESID 148 (S): CA 58.192 58.192 59.158 -0.966 RESID 148 (S): CB 62.840 62.840 63.438 -0.598 RESID 149 (K): N 122.096 122.096 122.296 -0.200 RESID 149 (K): CA 54.607 54.607 54.749 -0.142 RESID 149 (K): CB 33.707 33.707 33.854 -0.147 RESID 149 (K): H 8.049 8.049 7.629 0.420 RESID 150 (E): N 120.070 120.070 118.095 1.975 RESID 150 (E): C 174.162 174.162 175.314 -1.152 RESID 150 (E): CA 56.703 56.703 56.409 0.294 RESID 150 (E): CB 29.037 29.037 29.787 -0.750 RESID 150 (E): H 8.613 8.613 8.745 -0.132 RESID 151 (I): N 118.006 118.006 112.943 5.063 RESID 151 (I): C 175.069 175.069 173.864 1.205 RESID 151 (I): CA 59.088 59.088 59.046 0.042 RESID 151 (I): CB 39.773 39.773 41.742 -1.969 RESID 151 (I): H 6.873 6.873 7.280 -0.407 RESID 152 (V): N 117.278 117.278 114.250 3.028 RESID 152 (V): CA 56.340 56.340 57.966 -1.626 RESID 152 (V): CB 33.340 33.340 34.252 -0.912 RESID 152 (V): H 8.401 8.401 8.628 -0.227 RESID 153 (P): C 175.090 175.090 175.722 -0.632 RESID 153 (P): CA 60.885 60.885 62.067 -1.182 RESID 153 (P): CB 31.113 31.113 32.215 -1.102 RESID 154 (V): N 124.951 124.951 119.004 5.947 RESID 154 (V): C 174.325 174.325 174.280 0.045 RESID 154 (V): CA 59.700 59.700 60.633 -0.933 RESID 154 (V): CB 35.364 35.364 36.454 -1.090 RESID 154 (V): H 9.206 9.206 8.576 0.630 RESID 155 (L): N 122.272 122.272 127.314 -5.042 RESID 155 (L): C 174.865 174.865 174.397 0.468 RESID 155 (L): CA 52.543 52.543 53.561 -1.018 RESID 155 (L): CB 43.016 43.016 44.029 -1.014 RESID 155 (L): H 7.818 7.818 8.903 -1.085 RESID 156 (N): N 126.663 126.663 126.336 0.327 RESID 156 (N): C 174.956 174.956 174.443 0.513 RESID 156 (N): CA 51.381 51.381 51.708 -0.327 RESID 156 (N): CB 38.588 38.588 38.839 -0.251 RESID 156 (N): H 9.256 9.256 9.030 0.226 RESID 157 (V): N 126.547 126.547 126.548 -0.001 RESID 157 (V): C 174.990 174.990 174.597 0.393 RESID 157 (V): CA 62.737 62.737 62.581 0.156 RESID 157 (V): CB 33.901 33.901 32.768 1.133 RESID 157 (V): H 8.730 8.730 8.672 0.058 RESID 158 (N): N 122.925 122.925 125.618 -2.693 RESID 158 (N): C 174.151 174.151 174.963 -0.812 RESID 158 (N): CA 53.155 53.155 54.150 -0.995 RESID 158 (N): CB 40.955 40.955 40.413 0.542 RESID 158 (N): H 8.086 8.086 8.895 -0.809 RESID 159 (Q): N 118.639 118.639 117.851 0.788 RESID 159 (Q): C 174.146 174.146 174.035 0.111 RESID 159 (Q): CA 54.960 54.960 54.234 0.726 RESID 159 (Q): CB 33.259 33.259 31.037 2.222 RESID 159 (Q): H 8.013 8.013 8.052 -0.039 RESID 160 (A): N 121.359 121.359 125.811 -4.452 RESID 160 (A): C 176.623 176.623 175.863 0.760 RESID 160 (A): CA 51.336 51.336 51.578 -0.242 RESID 160 (A): CB 20.748 20.748 22.661 -1.913 RESID 160 (A): H 8.277 8.277 8.450 -0.173 RESID 161 (T): N 115.028 115.028 113.698 1.330 RESID 161 (T): CA 59.988 59.988 60.118 -0.130 RESID 161 (T): CB 69.766 69.766 72.480 -2.714 RESID 161 (T): H 9.101 9.101 8.826 0.275 RESID 162 (I): C 175.079 175.079 174.157 0.922 RESID 162 (I): CA 62.025 62.025 60.428 1.597 RESID 162 (I): CB 39.360 39.360 41.268 -1.908 RESID 163 (F): N 128.730 128.730 124.371 4.359 RESID 163 (F): CA 59.063 59.063 56.219 2.844 RESID 163 (F): CB 39.535 39.535 43.095 -3.560 RESID 163 (F): H 9.310 9.310 8.810 0.500 RESID 165 (I): C 175.305 175.305 174.970 0.335 RESID 165 (I): CA 60.713 60.713 62.114 -1.401 RESID 165 (I): CB 38.555 38.555 39.692 -1.137 RESID 166 (D): N 124.971 124.971 117.249 7.722 RESID 166 (D): C 175.583 175.583 173.834 1.749 RESID 166 (D): CA 53.988 53.988 53.205 0.784 RESID 166 (D): CB 41.109 41.109 43.840 -2.731 RESID 166 (D): H 8.400 8.400 8.004 0.396 RESID 167 (Q): N 122.323 122.323 120.358 1.965 RESID 167 (Q): C 175.699 175.699 176.056 -0.357 RESID 167 (Q): CA 55.012 55.012 55.688 -0.676 RESID 167 (Q): CB 28.830 28.830 29.789 -0.959 RESID 167 (Q): H 8.379 8.379 8.231 0.148 RESID 168 (V): N 122.545 122.545 121.704 0.841 RESID 168 (V): C 176.586 176.586 176.081 0.505 RESID 168 (V): CA 62.315 62.315 63.206 -0.891 RESID 168 (V): CB 31.976 31.976 32.096 -0.120 RESID 168 (V): H 8.097 8.097 8.127 -0.030 RESID 169 (G): N 112.864 112.864 113.201 -0.337 RESID 169 (G): CA 44.508 44.508 44.086 0.422 RESID 169 (G): H 8.349 8.349 8.160 0.189 RESID 171 (L): C 177.338 177.338 176.791 0.547 RESID 171 (L): CA 54.598 54.598 53.933 0.665 RESID 171 (L): CB 40.893 40.893 43.973 -3.080 RESID 172 (S): N 117.418 117.418 120.561 -3.143 RESID 172 (S): C 172.759 172.759 174.772 -2.013 RESID 172 (S): CA 57.862 57.862 58.250 -0.388 RESID 172 (S): CB 63.116 63.116 64.358 -1.242 RESID 172 (S): H 7.985 7.985 8.705 -0.720 RESID 173 (T): N 116.665 116.665 115.198 1.467 RESID 173 (T): C 173.571 173.571 174.463 -0.892 RESID 173 (T): CA 61.126 61.126 62.746 -1.620 RESID 173 (T): CB 69.260 69.260 69.083 0.177 RESID 173 (T): H 7.922 7.922 8.312 -0.390 RESID 174 (F): N 125.740 125.740 123.500 2.240 RESID 174 (F): CA 54.742 54.742 56.816 -2.074 RESID 174 (F): CB 38.364 38.364 38.221 0.143 RESID 174 (F): H 8.618 8.618 7.506 1.112 RESID 175 (P): C 178.235 178.235 175.678 2.557 RESID 175 (P): CA 61.555 61.555 63.058 -1.503 RESID 175 (P): CB 31.606 31.606 31.991 -0.385 RESID 176 (F): N 119.598 119.598 119.166 0.432 RESID 176 (F): C 178.361 178.361 177.652 0.709 RESID 176 (F): CA 59.631 59.631 57.243 2.388 RESID 176 (F): CB 39.493 39.493 40.304 -0.811 RESID 176 (F): H 9.179 9.179 8.100 1.079 RESID 177 (V): N 121.283 121.283 120.838 0.445 RESID 177 (V): C 174.922 174.922 177.791 -2.869 RESID 177 (V): CA 62.670 62.670 65.320 -2.651 RESID 177 (V): CB 31.437 31.437 31.849 -0.412 RESID 177 (V): H 9.408 9.408 8.746 0.662 RESID 178 (Y): N 116.602 116.602 118.048 -1.446 RESID 178 (Y): C 176.839 176.839 177.717 -0.878 RESID 178 (Y): CA 56.575 56.575 58.457 -1.882 RESID 178 (Y): CB 35.764 35.764 36.660 -0.896 RESID 178 (Y): H 6.166 6.166 8.339 -2.173 RESID 179 (K): N 118.114 118.114 117.987 0.127 RESID 179 (K): C 176.384 176.384 176.947 -0.563 RESID 179 (K): CA 57.540 57.540 57.826 -0.286 RESID 179 (K): CB 31.024 31.024 31.619 -0.595 RESID 179 (K): H 7.554 7.554 7.798 -0.244 RESID 180 (Y): N 117.346 117.346 117.887 -0.541 RESID 180 (Y): C 174.479 174.479 175.603 -1.124 RESID 180 (Y): CA 57.407 57.407 58.894 -1.487 RESID 180 (Y): CB 38.020 38.020 38.447 -0.427 RESID 180 (Y): H 7.788 7.788 7.580 0.208 N HA C CA CB H RESID 14 (D): 0.652 ----- -0.831 -0.439 0.014 0.752 RESID 15 (S): -1.327 ----- -0.253 -0.680 -0.739 -0.097 RESID 16 (V): 2.205 ----- -0.780 -2.222 -0.696 0.372 RESID 17 (F): 4.359 ----- 0.218 0.970 -0.472 -0.049 RESID 18 (L): -0.320 ----- -1.104 0.162 -0.441 0.151 RESID 19 (Q): 3.341 ----- ----- 1.349 1.444 1.061 RESID 20 (P): ----- ----- 0.563 -1.475 -1.744 ----- RESID 21 (W): 3.687 ----- 0.574 1.279 1.065 0.527 RESID 22 (I): 5.429 ----- -0.624 1.625 0.073 0.305 RESID 23 (K): 1.272 ----- -0.217 1.129 -0.870 0.928 RESID 24 (A): -0.022 ----- -0.415 -0.631 -0.548 0.191 RESID 25 (L): 3.127 ----- 1.569 0.409 -0.320 0.667 RESID 26 (I): 7.525 ----- 3.256 2.118 -3.037 0.644 RESID 27 (E): 1.252 ----- 0.328 -0.333 -1.328 0.699 RESID 28 (D): 1.541 ----- 0.375 -0.410 -0.590 0.117 RESID 29 (N): 0.977 ----- -0.957 0.841 1.089 -0.234 RESID 30 (S): 0.160 ----- -1.356 -1.003 0.177 0.113 RESID 31 (E): 2.142 ----- -0.073 -0.478 0.126 -0.132 RESID 32 (H): 3.673 ----- 0.275 1.088 -0.982 0.460 RESID 33 (D): 1.011 ----- -1.174 1.016 -1.624 -0.209 RESID 34 (Q): -0.658 ----- 0.301 -1.106 1.691 -0.600 RESID 35 (Y): 4.167 ----- 0.845 -1.368 1.284 -0.458 RESID 36 (H): -0.937 ----- ----- -0.765 -2.361 0.080 RESID 37 (P): ----- ----- 1.288 0.196 -1.537 ----- RESID 38 (S): 0.851 ----- -0.311 0.915 -1.446 0.180 RESID 39 (G): 5.215 ----- 0.277 0.575 ----- 0.022 RESID 40 (H): 3.764 ----- -0.252 -1.579 -3.035 0.826 RESID 41 (V): -2.350 ----- 1.366 0.315 -2.305 -0.579 RESID 42 (I): -1.135 ----- ----- 2.165 1.741 -0.254 RESID 43 (P): ----- ----- 0.689 -0.745 -0.204 ----- RESID 44 (S): 0.693 ----- -0.432 -0.315 -0.463 0.081 RESID 45 (L): 0.983 ----- 1.067 -1.216 -1.527 1.633 RESID 46 (T): 0.231 ----- -0.121 0.160 0.364 0.564 RESID 47 (K): -0.243 ----- 0.710 -1.093 -1.212 0.111 RESID 48 (Q): 1.897 ----- 0.201 -0.378 -1.145 0.030 RESID 49 (D): 2.145 ----- -2.653 0.662 0.453 0.260 RESID 50 (L): -5.976 ----- -1.311 -1.660 -0.634 -1.054 RESID 51 (A): -1.420 ----- 0.561 -0.731 -1.179 -0.260 RESID 52 (L): -1.851 ----- ----- -0.630 -0.214 -0.748 RESID 53 (P): ----- ----- -0.333 0.810 -0.177 ----- RESID 54 (H): -0.077 ----- 0.657 0.432 0.102 -0.295 RESID 55 (M): -1.748 ----- -0.239 -1.038 -0.161 -0.063 RESID 56 (S): -0.096 ----- ----- 0.025 -1.167 -0.321 RESID 57 (P): ----- ----- 0.788 -1.141 -0.760 ----- RESID 58 (T): 6.798 ----- 0.920 1.091 -0.031 -0.162 RESID 59 (I): 3.932 ----- -0.825 1.538 -1.502 -0.244 RESID 60 (L): -6.328 ----- 1.888 -1.155 -1.129 -0.188 RESID 61 (T): 1.350 ----- -0.472 0.244 0.978 -0.240 RESID 62 (N): 0.017 ----- ----- -0.613 0.044 -0.336 RESID 63 (P): ----- ----- -1.164 -1.264 -0.019 ----- RESID 64 (C): -1.042 ----- -5.029 -3.791 -0.669 -1.196 RESID 65 (H): -5.785 ----- 0.225 -1.295 -1.591 -0.644 RESID 66 (F): -3.672 ----- 0.182 -0.907 1.414 -0.079 RESID 67 (A): -5.633 ----- 0.221 -0.412 1.150 -0.528 RESID 68 (K): -4.527 ----- 0.312 0.115 -0.325 0.076 RESID 69 (I): -0.706 ----- 0.001 -0.761 -0.729 0.577 RESID 70 (T): -1.247 ----- 0.351 -0.917 -1.857 0.108 RESID 71 (K): 2.967 ----- 0.096 0.289 -0.075 -0.101 RESID 72 (F): -0.141 ----- -0.602 -0.248 -0.970 -0.190 RESID 73 (Y): 2.395 ----- 1.025 1.433 -0.558 0.408 RESID 74 (N): -5.030 ----- -0.706 -0.668 0.160 -0.359 RESID 75 (V): 0.608 ----- -0.358 -1.255 0.863 -0.675 RESID 76 (C): -0.556 ----- ----- 1.375 -4.196 0.757 RESID 78 (Y): -7.173 ----- -0.483 0.359 0.349 -0.102 RESID 79 (K): 0.733 ----- 0.402 -0.209 -0.434 0.071 RESID 80 (V): -3.243 ----- -1.803 -0.137 0.351 -0.118 RESID 81 (Y): 1.504 ----- 1.138 1.323 -2.587 -0.263 RESID 82 (A): 4.007 ----- -1.003 0.555 1.400 0.281 RESID 83 (S): -0.246 ----- 1.351 -0.376 -0.903 0.321 RESID 84 (I): 0.388 ----- -0.376 -1.037 -1.211 -0.424 RESID 85 (R): -5.425 ----- -0.501 -1.599 -1.400 0.464 RESID 86 (D): -3.878 ----- -0.037 -1.096 -2.925 -1.102 RESID 87 (S): -4.455 ----- -1.626 -1.055 -1.091 -2.208 RESID 88 (S): 4.593 ----- -1.589 2.283 2.228 0.516 RESID 89 (H): 4.372 ----- 0.189 -0.043 3.294 0.689 RESID 90 (Q): -6.752 ----- 1.939 -0.645 1.028 -0.295 RESID 91 (I): -4.003 ----- -1.429 1.824 -1.420 0.089 RESID 92 (L): -2.421 ----- 0.197 -0.611 -1.397 -1.356 RESID 93 (V): -3.773 ----- -0.602 -0.712 0.133 0.059 RESID 94 (E): -2.730 ----- ----- -0.087 -1.482 -0.288 RESID 95 (F): ----- ----- -0.664 -0.181 -1.506 ----- RESID 96 (S): 0.021 ----- -3.168 -0.704 -0.221 -0.454 RESID 97 (Q): -0.254 ----- 1.509 -0.622 -0.952 -0.141 RESID 98 (E): 0.637 ----- -1.593 -0.086 -0.286 0.286 RESID 99 (C): 3.153 ----- 1.150 -2.505 -0.910 0.398 RESID 100 (V): 0.368 ----- 0.143 -0.508 -0.454 0.401 RESID 101 (S): 1.567 ----- 0.932 -0.097 -1.091 -0.072 RESID 102 (N): -0.978 ----- 0.368 0.302 -0.253 0.433 RESID 103 (F): 5.933 ----- -0.109 -0.078 0.642 0.626 RESID 104 (E): 0.858 ----- 0.654 -0.334 -1.413 0.370 RESID 105 (R): 0.838 ----- -0.416 -0.439 -1.319 -0.347 RESID 106 (T): 1.229 ----- -0.658 -0.404 0.046 -0.264 RESID 107 (H): 0.269 ----- 0.164 -0.385 -0.782 0.504 RESID 108 (N): 2.142 ----- -1.389 -0.771 0.508 -0.413 RESID 109 (C): -2.761 ----- -1.352 -0.915 -0.741 -1.031 RESID 110 (R): -2.700 ----- 1.436 -0.478 -0.582 0.012 RESID 111 (I): 3.235 ----- ----- -0.262 -0.101 1.094 RESID 112 (T): -1.104 ----- 0.625 -2.066 0.018 -1.035 RESID 113 (S): 2.017 ----- -0.105 0.834 -0.764 0.066 RESID 114 (E): -0.170 ----- ----- -0.800 -0.220 -0.455 RESID 115 (T): -2.823 ----- 0.844 -2.431 -0.930 -0.452 RESID 116 (T): -3.714 ----- 0.001 -3.356 -0.626 -0.618 RESID 117 (N): 1.946 ----- 0.434 0.868 -0.857 -0.105 RESID 118 (C): -0.023 ----- 1.085 0.581 -2.871 -0.277 RESID 119 (L): 2.685 ----- -0.193 0.753 -3.481 -0.350 RESID 120 (M): 1.579 ----- -0.059 -1.764 ----- 0.848 RESID 121 (I): -5.579 ----- 1.060 -2.737 -2.482 -0.634 RESID 122 (I): -2.541 ----- 0.137 -0.654 0.149 -0.005 RESID 123 (G): -2.419 ----- -1.625 -1.198 ----- -0.455 RESID 124 (D): -1.443 ----- 0.313 -1.001 -0.915 -0.673 RESID 125 (A): -0.731 ----- 0.530 -1.231 0.003 0.826 RESID 126 (D): -1.364 ----- -0.440 -0.728 -1.350 -0.067 RESID 127 (L): -2.915 ----- 0.112 -0.163 0.404 0.800 RESID 128 (V): 2.288 ----- -0.441 -0.758 -1.286 -0.216 RESID 129 (Y): 2.167 ----- 0.214 0.077 -2.662 0.211 RESID 130 (V): 4.124 ----- -0.597 -0.072 -1.379 -0.248 RESID 131 (T): 0.694 ----- 0.238 0.098 -0.042 -0.190 RESID 132 (N): -0.758 ----- ----- -0.203 0.125 -0.186 RESID 133 (S): ----- ----- 0.354 -0.044 ----- ----- RESID 134 (R): 2.965 ----- -0.212 -1.952 -1.019 -0.327 RESID 135 (A): 1.314 ----- 0.702 0.014 -2.385 0.279 RESID 136 (M): 1.326 ----- 0.006 -0.735 -1.190 0.072 RESID 137 (S): 0.047 ----- -0.586 -0.016 -1.063 -0.091 RESID 138 (H): 0.077 ----- -1.081 1.283 -1.338 0.578 RESID 139 (F): -0.692 ----- -2.465 -0.329 -1.106 -0.483 RESID 140 (K): -4.934 ----- 0.728 -0.743 -1.583 -1.239 RESID 141 (I): -4.780 ----- -0.384 -1.364 1.579 -0.188 RESID 142 (S): -6.058 ----- 0.590 -2.372 -0.985 -0.565 RESID 143 (L): 0.797 ----- -0.006 -0.400 -1.350 -0.597 RESID 144 (S): 0.012 ----- ----- -0.528 -1.271 0.319 RESID 145 (N): -1.521 ----- 0.241 0.000 -1.513 0.098 RESID 146 (I): 0.899 ----- -0.302 -0.083 -0.049 0.073 RESID 147 (S): 0.152 ----- ----- -0.132 -1.146 -0.076 RESID 148 (S): ----- ----- -0.409 -0.966 -0.598 ----- RESID 149 (K): -0.200 ----- ----- -0.142 -0.147 0.420 RESID 150 (E): 1.975 ----- -1.152 0.294 -0.750 -0.132 RESID 151 (I): 5.063 ----- 1.205 0.042 -1.969 -0.407 RESID 152 (V): 3.028 ----- ----- -1.626 -0.912 -0.227 RESID 153 (P): ----- ----- -0.632 -1.182 -1.102 ----- RESID 154 (V): 5.947 ----- 0.045 -0.933 -1.090 0.630 RESID 155 (L): -5.042 ----- 0.468 -1.018 -1.014 -1.085 RESID 156 (N): 0.327 ----- 0.513 -0.327 -0.251 0.226 RESID 157 (V): -0.001 ----- 0.393 0.156 1.133 0.058 RESID 158 (N): -2.693 ----- -0.812 -0.995 0.542 -0.809 RESID 159 (Q): 0.788 ----- 0.111 0.726 2.222 -0.039 RESID 160 (A): -4.452 ----- 0.760 -0.242 -1.913 -0.173 RESID 161 (T): 1.330 ----- ----- -0.130 -2.714 0.275 RESID 162 (I): ----- ----- 0.922 1.597 -1.908 ----- RESID 163 (F): 4.359 ----- ----- 2.844 -3.560 0.500 RESID 165 (I): ----- ----- 0.335 -1.401 -1.137 ----- RESID 166 (D): 7.722 ----- 1.749 0.784 -2.731 0.396 RESID 167 (Q): 1.965 ----- -0.357 -0.676 -0.959 0.148 RESID 168 (V): 0.841 ----- 0.505 -0.891 -0.120 -0.030 RESID 169 (G): -0.337 ----- ----- 0.422 ----- 0.189 RESID 171 (L): ----- ----- 0.547 0.665 -3.080 ----- RESID 172 (S): -3.143 ----- -2.013 -0.388 -1.242 -0.720 RESID 173 (T): 1.467 ----- -0.892 -1.620 0.177 -0.390 RESID 174 (F): 2.240 ----- ----- -2.074 0.143 1.112 RESID 175 (P): ----- ----- 2.557 -1.503 -0.385 ----- RESID 176 (F): 0.432 ----- 0.709 2.388 -0.811 1.079 RESID 177 (V): 0.445 ----- -2.869 -2.651 -0.412 0.662 RESID 178 (Y): -1.446 ----- -0.878 -1.882 -0.896 -2.173 RESID 179 (K): 0.127 ----- -0.563 -0.286 -0.595 -0.244 RESID 180 (Y): -0.541 ----- -1.124 -1.487 -0.427 0.208 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 150 Average Difference: -0.095 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 146 Average Difference: 0.072 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 165 Average Difference: 0.343 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 160 Average Difference: 0.676 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 150 Average Difference: 0.038 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 175.864 -1.564 RESID 13 (T): CA 61.472 61.472 63.704 -2.232 RESID 13 (T): CB 69.201 69.201 68.703 0.498 RESID 14 (D): N 123.228 123.228 121.764 1.464 RESID 14 (D): C 176.245 176.245 177.248 -1.003 RESID 14 (D): CA 53.996 53.996 56.336 -2.340 RESID 14 (D): CB 41.601 41.601 40.091 1.510 RESID 14 (D): H 8.321 8.321 8.788 -0.467 RESID 15 (S): N 115.463 115.463 113.589 1.874 RESID 15 (S): C 175.991 175.991 175.634 0.357 RESID 15 (S): CA 58.020 58.020 59.634 -1.614 RESID 15 (S): CB 63.080 63.080 63.028 0.052 RESID 15 (S): H 8.403 8.403 7.299 1.104 RESID 16 (V): N 124.538 124.538 121.314 3.224 RESID 16 (V): C 176.097 176.097 176.863 -0.766 RESID 16 (V): CA 62.750 62.750 65.285 -2.535 RESID 16 (V): CB 30.859 30.859 32.175 -1.316 RESID 16 (V): H 8.139 8.139 7.170 0.969 RESID 17 (F): N 119.242 119.242 113.778 5.464 RESID 17 (F): C 176.086 176.086 175.465 0.621 RESID 17 (F): CA 58.934 58.934 56.546 2.388 RESID 17 (F): CB 38.133 38.133 38.901 -0.768 RESID 17 (F): H 7.575 7.575 6.807 0.768 RESID 18 (L): N 121.292 121.292 121.424 -0.132 RESID 18 (L): C 173.871 173.871 176.155 -2.284 RESID 18 (L): CA 54.048 54.048 53.568 0.480 RESID 18 (L): CB 41.529 41.529 40.355 1.173 RESID 18 (L): H 7.586 7.586 6.689 0.897 RESID 19 (Q): N 128.124 128.124 119.703 8.421 RESID 19 (Q): CA 53.131 53.131 52.776 0.355 RESID 19 (Q): CB 30.299 30.299 28.113 2.186 RESID 19 (Q): H 8.893 8.893 7.742 1.151 RESID 20 (P): C 176.974 176.974 175.940 1.034 RESID 20 (P): CA 62.459 62.459 63.336 -0.877 RESID 20 (P): CB 29.693 29.693 32.147 -2.454 RESID 21 (W): N 126.042 126.042 120.487 5.555 RESID 21 (W): C 176.624 176.624 176.354 0.270 RESID 21 (W): CA 58.241 58.241 57.159 1.082 RESID 21 (W): CB 31.457 31.457 30.479 0.978 RESID 21 (W): H 9.813 9.813 9.141 0.672 RESID 22 (I): N 128.281 128.281 123.657 4.624 RESID 22 (I): C 176.776 176.776 177.247 -0.471 RESID 22 (I): CA 66.628 66.628 65.555 1.073 RESID 22 (I): CB 37.455 37.455 37.138 0.317 RESID 22 (I): H 8.438 8.438 8.040 0.398 RESID 23 (K): N 121.661 121.661 120.544 1.117 RESID 23 (K): C 177.812 177.812 177.797 0.015 RESID 23 (K): CA 60.467 60.467 59.165 1.302 RESID 23 (K): CB 31.055 31.055 31.057 -0.002 RESID 23 (K): H 9.062 9.062 8.039 1.023 RESID 24 (A): N 120.454 120.454 121.813 -1.359 RESID 24 (A): C 179.285 179.285 179.488 -0.203 RESID 24 (A): CA 54.076 54.076 54.800 -0.724 RESID 24 (A): CB 17.220 17.220 18.178 -0.958 RESID 24 (A): H 8.447 8.447 7.995 0.452 RESID 25 (L): N 120.482 120.482 120.203 0.279 RESID 25 (L): C 180.269 180.269 178.938 1.331 RESID 25 (L): CA 58.102 58.102 57.743 0.359 RESID 25 (L): CB 41.636 41.636 42.117 -0.481 RESID 25 (L): H 8.071 8.071 8.135 -0.064 RESID 26 (I): N 119.868 119.868 119.591 0.277 RESID 26 (I): C 179.617 179.617 178.857 0.760 RESID 26 (I): CA 63.547 63.547 65.597 -2.050 RESID 26 (I): CB 35.786 35.786 37.912 -2.126 RESID 26 (I): H 8.158 8.158 8.067 0.091 RESID 27 (E): N 122.067 122.067 121.090 0.977 RESID 27 (E): C 179.103 179.103 179.506 -0.403 RESID 27 (E): CA 59.138 59.138 59.455 -0.317 RESID 27 (E): CB 28.461 28.461 29.496 -1.035 RESID 27 (E): H 8.543 8.543 8.192 0.351 RESID 28 (D): N 119.228 119.228 118.097 1.131 RESID 28 (D): C 176.992 176.992 177.376 -0.384 RESID 28 (D): CA 55.657 55.657 56.460 -0.803 RESID 28 (D): CB 40.403 40.403 40.682 -0.279 RESID 28 (D): H 8.396 8.396 8.479 -0.083 RESID 29 (N): N 117.545 117.545 116.172 1.373 RESID 29 (N): C 174.277 174.277 173.558 0.719 RESID 29 (N): CA 53.694 53.694 52.941 0.753 RESID 29 (N): CB 40.069 40.069 40.783 -0.714 RESID 29 (N): H 7.536 7.536 7.878 -0.342 RESID 30 (S): N 115.444 115.444 113.828 1.616 RESID 30 (S): C 173.942 173.942 172.394 1.548 RESID 30 (S): CA 58.804 58.804 57.818 0.986 RESID 30 (S): CB 63.838 63.838 64.120 -0.282 RESID 30 (S): H 7.704 7.704 7.455 0.249 RESID 31 (E): N 122.456 122.456 127.585 -5.129 RESID 31 (E): C 176.234 176.234 176.237 -0.003 RESID 31 (E): CA 55.633 55.633 55.158 0.475 RESID 31 (E): CB 29.619 29.619 31.195 -1.577 RESID 31 (E): H 8.287 8.287 8.571 -0.284 RESID 32 (H): N 120.953 120.953 120.335 0.618 RESID 32 (H): C 174.779 174.779 175.040 -0.261 RESID 32 (H): CA 56.355 56.355 58.336 -1.981 RESID 32 (H): CB 29.467 29.467 29.435 0.032 RESID 32 (H): H 8.207 8.207 8.649 -0.442 RESID 33 (D): N 120.471 120.471 121.272 -0.801 RESID 33 (D): C 175.225 175.225 175.132 0.093 RESID 33 (D): CA 54.277 54.277 55.097 -0.820 RESID 33 (D): CB 40.007 40.007 39.316 0.690 RESID 33 (D): H 8.256 8.256 8.606 -0.350 RESID 34 (Q): N 118.522 118.522 118.245 0.277 RESID 34 (Q): C 175.275 175.275 174.628 0.647 RESID 34 (Q): CA 55.388 55.388 54.526 0.862 RESID 34 (Q): CB 28.586 28.586 30.298 -1.712 RESID 34 (Q): H 7.854 7.854 7.662 0.192 RESID 35 (Y): N 120.831 120.831 127.908 -7.077 RESID 35 (Y): C 174.882 174.882 174.819 0.063 RESID 35 (Y): CA 56.752 56.752 58.888 -2.136 RESID 35 (Y): CB 36.712 36.712 39.361 -2.650 RESID 35 (Y): H 8.072 8.072 8.623 -0.551 RESID 36 (H): N 121.429 121.429 127.167 -5.738 RESID 36 (H): CA 53.280 53.280 55.021 -1.741 RESID 36 (H): CB 29.223 29.223 30.130 -0.907 RESID 36 (H): H 7.788 7.788 8.277 -0.489 RESID 37 (P): C 177.021 177.021 176.145 0.876 RESID 37 (P): CA 62.947 62.947 63.168 -0.221 RESID 37 (P): CB 31.735 31.735 32.311 -0.576 RESID 38 (S): N 117.550 117.550 114.310 3.240 RESID 38 (S): C 174.281 174.281 175.362 -1.081 RESID 38 (S): CA 57.494 57.494 58.562 -1.068 RESID 38 (S): CB 63.795 63.795 63.538 0.257 RESID 38 (S): H 8.808 8.808 8.309 0.499 RESID 39 (G): N 113.547 113.547 110.080 3.467 RESID 39 (G): C 173.690 173.690 173.458 0.232 RESID 39 (G): CA 44.463 44.463 44.282 0.181 RESID 39 (G): H 8.564 8.564 7.735 0.829 RESID 40 (H): N 121.529 121.529 117.327 4.202 RESID 40 (H): C 175.794 175.794 175.854 -0.060 RESID 40 (H): CA 55.796 55.796 56.808 -1.012 RESID 40 (H): CB 26.887 26.887 31.828 -4.941 RESID 40 (H): H 9.071 9.071 8.275 0.796 RESID 41 (V): N 115.423 115.423 115.582 -0.159 RESID 41 (V): C 176.247 176.247 175.054 1.193 RESID 41 (V): CA 62.424 62.424 62.562 -0.138 RESID 41 (V): CB 31.201 31.201 33.497 -2.296 RESID 41 (V): H 8.201 8.201 8.687 -0.486 RESID 42 (I): N 120.213 120.213 121.322 -1.109 RESID 42 (I): CA 58.655 58.655 57.889 0.766 RESID 42 (I): CB 39.579 39.579 40.111 -0.533 RESID 42 (I): H 7.305 7.305 8.023 -0.718 RESID 43 (P): C 177.076 177.076 176.759 0.317 RESID 43 (P): CA 62.446 62.446 63.093 -0.647 RESID 43 (P): CB 32.486 32.486 32.414 0.072 RESID 44 (S): N 116.530 116.530 115.730 0.800 RESID 44 (S): C 173.398 173.398 173.596 -0.198 RESID 44 (S): CA 57.636 57.636 58.178 -0.542 RESID 44 (S): CB 63.032 63.032 63.633 -0.601 RESID 44 (S): H 8.436 8.436 8.263 0.173 RESID 45 (L): N 127.441 127.441 125.382 2.059 RESID 45 (L): C 178.103 178.103 176.825 1.278 RESID 45 (L): CA 52.534 52.534 53.683 -1.149 RESID 45 (L): CB 42.737 42.737 44.572 -1.835 RESID 45 (L): H 9.947 9.947 8.221 1.726 RESID 46 (T): N 114.571 114.571 114.212 0.359 RESID 46 (T): C 175.217 175.217 175.206 0.011 RESID 46 (T): CA 60.441 60.441 60.070 0.371 RESID 46 (T): CB 71.156 71.156 71.131 0.025 RESID 46 (T): H 9.328 9.328 9.108 0.220 RESID 47 (K): N 120.404 120.404 120.568 -0.164 RESID 47 (K): C 179.434 179.434 178.773 0.661 RESID 47 (K): CA 59.340 59.340 60.463 -1.123 RESID 47 (K): CB 30.960 30.960 32.198 -1.238 RESID 47 (K): H 8.690 8.690 8.599 0.091 RESID 48 (Q): N 119.487 119.487 117.632 1.855 RESID 48 (Q): C 178.691 178.691 178.460 0.231 RESID 48 (Q): CA 58.356 58.356 58.773 -0.417 RESID 48 (Q): CB 27.365 27.365 28.452 -1.087 RESID 48 (Q): H 8.082 8.082 8.130 -0.048 RESID 49 (D): N 122.541 122.541 120.435 2.106 RESID 49 (D): C 175.759 175.759 178.348 -2.589 RESID 49 (D): CA 57.516 57.516 56.970 0.546 RESID 49 (D): CB 41.147 41.147 40.725 0.422 RESID 49 (D): H 7.743 7.743 7.488 0.255 RESID 50 (L): N 113.803 113.803 119.193 -5.390 RESID 50 (L): C 178.243 178.243 178.856 -0.613 RESID 50 (L): CA 56.063 56.063 56.962 -0.898 RESID 50 (L): CB 41.162 41.162 41.811 -0.649 RESID 50 (L): H 7.307 7.307 7.992 -0.685 RESID 51 (A): N 120.417 120.417 121.718 -1.301 RESID 51 (A): C 178.660 178.660 178.149 0.511 RESID 51 (A): CA 53.718 53.718 54.235 -0.517 RESID 51 (A): CB 18.193 18.193 19.863 -1.670 RESID 51 (A): H 7.677 7.677 7.826 -0.149 RESID 52 (L): N 116.642 116.642 118.501 -1.859 RESID 52 (L): CA 51.307 51.307 51.996 -0.689 RESID 52 (L): CB 42.099 42.099 42.353 -0.254 RESID 52 (L): H 6.992 6.992 7.888 -0.896 RESID 53 (P): C 177.594 177.594 177.904 -0.310 RESID 53 (P): CA 65.466 65.466 64.573 0.893 RESID 53 (P): CB 31.761 31.761 31.733 0.028 RESID 54 (H): N 112.752 112.752 112.939 -0.187 RESID 54 (H): C 175.187 175.187 174.674 0.513 RESID 54 (H): CA 57.695 57.695 57.488 0.207 RESID 54 (H): CB 28.716 28.716 28.699 0.017 RESID 54 (H): H 8.274 8.274 8.594 -0.320 RESID 55 (M): N 116.326 116.326 118.018 -1.692 RESID 55 (M): C 175.522 175.522 175.843 -0.321 RESID 55 (M): CA 53.185 53.185 54.279 -1.095 RESID 55 (M): CB 32.240 32.240 32.413 -0.172 RESID 55 (M): H 7.254 7.254 7.333 -0.079 RESID 56 (S): N 116.685 116.685 116.570 0.115 RESID 56 (S): CA 54.269 54.269 54.262 0.007 RESID 56 (S): CB 63.227 63.227 64.379 -1.152 RESID 56 (S): H 7.038 7.038 7.349 -0.311 RESID 57 (P): C 178.714 178.714 178.061 0.653 RESID 57 (P): CA 64.333 64.333 65.273 -0.940 RESID 57 (P): CB 31.044 31.044 31.939 -0.894 RESID 58 (T): N 115.440 115.440 109.222 6.218 RESID 58 (T): C 175.811 175.811 174.767 1.044 RESID 58 (T): CA 65.411 65.411 64.897 0.514 RESID 58 (T): CB 68.208 68.208 68.397 -0.188 RESID 58 (T): H 7.560 7.560 7.742 -0.182 RESID 59 (I): N 122.823 122.823 119.982 2.841 RESID 59 (I): C 176.672 176.672 177.546 -0.874 RESID 59 (I): CA 64.230 64.230 62.971 1.260 RESID 59 (I): CB 37.283 37.283 38.376 -1.093 RESID 59 (I): H 7.182 7.182 7.537 -0.355 RESID 60 (L): N 113.853 113.853 120.742 -6.889 RESID 60 (L): C 179.288 179.288 177.623 1.665 RESID 60 (L): CA 56.589 56.589 57.534 -0.945 RESID 60 (L): CB 40.734 40.734 42.242 -1.508 RESID 60 (L): H 7.894 7.894 8.351 -0.457 RESID 61 (T): N 107.267 107.267 108.163 -0.896 RESID 61 (T): C 173.987 173.987 174.424 -0.437 RESID 61 (T): CA 61.516 61.516 61.480 0.036 RESID 61 (T): CB 69.919 69.919 69.165 0.754 RESID 61 (T): H 7.427 7.427 7.773 -0.346 RESID 62 (N): N 121.377 121.377 121.188 0.189 RESID 62 (N): CA 49.977 49.977 50.627 -0.650 RESID 62 (N): CB 39.885 39.885 40.439 -0.554 RESID 62 (N): H 7.368 7.368 7.857 -0.489 RESID 63 (P): C 176.868 176.868 177.835 -0.967 RESID 63 (P): CA 64.130 64.130 65.229 -1.099 RESID 63 (P): CB 32.275 32.275 32.220 0.055 RESID 64 (C): N 113.208 113.208 113.142 0.066 RESID 64 (C): C 170.205 170.205 174.988 -4.783 RESID 64 (C): CA 56.943 56.943 60.379 -3.436 RESID 64 (C): CB 26.242 26.242 26.877 -0.635 RESID 64 (C): H 7.072 7.072 8.414 -1.342 RESID 65 (H): N 108.987 108.987 116.028 -7.041 RESID 65 (H): C 174.303 174.303 174.156 0.147 RESID 65 (H): CA 56.141 56.141 57.075 -0.934 RESID 65 (H): CB 28.565 28.565 29.561 -0.996 RESID 65 (H): H 6.651 6.651 7.557 -0.906 RESID 66 (F): N 116.823 116.823 119.485 -2.662 RESID 66 (F): C 174.308 174.308 173.879 0.429 RESID 66 (F): CA 56.990 56.990 56.522 0.468 RESID 66 (F): CB 41.535 41.535 43.656 -2.121 RESID 66 (F): H 7.548 7.548 7.660 -0.112 RESID 67 (A): N 119.242 119.242 121.801 -2.559 RESID 67 (A): C 175.495 175.495 175.088 0.407 RESID 67 (A): CA 50.842 50.842 51.571 -0.729 RESID 67 (A): CB 24.144 24.144 23.100 1.044 RESID 67 (A): H 8.646 8.646 9.423 -0.777 RESID 68 (K): N 118.338 118.338 119.805 -1.467 RESID 68 (K): C 176.011 176.011 175.408 0.603 RESID 68 (K): CA 54.557 54.557 54.649 -0.092 RESID 68 (K): CB 34.575 34.575 36.278 -1.703 RESID 68 (K): H 8.373 8.373 8.737 -0.364 RESID 69 (I): N 126.321 126.321 122.986 3.335 RESID 69 (I): C 176.711 176.711 176.461 0.250 RESID 69 (I): CA 61.581 61.581 61.659 -0.078 RESID 69 (I): CB 37.161 37.161 38.729 -1.568 RESID 69 (I): H 9.660 9.660 8.957 0.703 RESID 70 (T): N 118.154 118.154 118.513 -0.359 RESID 70 (T): C 175.076 175.076 174.756 0.320 RESID 70 (T): CA 60.883 60.883 61.862 -0.979 RESID 70 (T): CB 68.643 68.643 71.389 -2.746 RESID 70 (T): H 8.785 8.785 8.832 -0.047 RESID 71 (K): N 122.877 122.877 119.728 3.149 RESID 71 (K): C 173.355 173.355 173.404 -0.049 RESID 71 (K): CA 56.459 56.459 56.228 0.231 RESID 71 (K): CB 34.142 34.142 34.957 -0.815 RESID 71 (K): H 7.088 7.088 7.225 -0.137 RESID 72 (F): N 122.143 122.143 122.441 -0.298 RESID 72 (F): C 175.071 175.071 175.615 -0.544 RESID 72 (F): CA 57.980 57.980 58.461 -0.481 RESID 72 (F): CB 39.359 39.359 40.134 -0.775 RESID 72 (F): H 8.530 8.530 8.739 -0.209 RESID 73 (Y): N 123.208 123.208 121.655 1.553 RESID 73 (Y): C 176.295 176.295 174.908 1.387 RESID 73 (Y): CA 60.464 60.464 59.908 0.556 RESID 73 (Y): CB 39.634 39.634 39.997 -0.363 RESID 73 (Y): H 9.437 9.437 9.291 0.146 RESID 74 (N): N 113.786 113.786 117.087 -3.301 RESID 74 (N): C 172.652 172.652 173.849 -1.197 RESID 74 (N): CA 52.675 52.675 52.207 0.468 RESID 74 (N): CB 39.801 39.801 38.583 1.218 RESID 74 (N): H 7.993 7.993 8.365 -0.372 RESID 75 (V): N 124.913 124.913 122.787 2.126 RESID 75 (V): C 175.179 175.179 175.669 -0.490 RESID 75 (V): CA 61.422 61.422 63.605 -2.183 RESID 75 (V): CB 33.185 33.185 31.529 1.656 RESID 75 (V): H 7.721 7.721 8.344 -0.623 RESID 76 (C): N 125.698 125.698 127.047 -1.349 RESID 76 (C): CA 57.694 57.694 56.582 1.112 RESID 76 (C): CB 27.993 27.993 31.828 -3.835 RESID 76 (C): H 8.677 8.677 8.809 -0.132 RESID 78 (Y): N 109.730 109.730 118.519 -8.789 RESID 78 (Y): C 173.592 173.592 174.209 -0.617 RESID 78 (Y): CA 60.078 60.078 59.539 0.539 RESID 78 (Y): CB 35.627 35.627 35.667 -0.041 RESID 78 (Y): H 8.215 8.215 8.181 0.034 RESID 79 (K): N 119.181 119.181 119.664 -0.483 RESID 79 (K): C 175.198 175.198 175.009 0.189 RESID 79 (K): CA 55.243 55.243 55.593 -0.350 RESID 79 (K): CB 33.522 33.522 34.717 -1.195 RESID 79 (K): H 7.695 7.695 7.968 -0.273 RESID 80 (V): N 118.700 118.700 124.115 -5.415 RESID 80 (V): C 172.953 172.953 174.302 -1.349 RESID 80 (V): CA 61.093 61.093 61.175 -0.082 RESID 80 (V): CB 34.048 34.048 33.908 0.140 RESID 80 (V): H 7.478 7.478 7.798 -0.320 RESID 81 (Y): N 128.065 128.065 126.704 1.361 RESID 81 (Y): C 175.948 175.948 174.672 1.276 RESID 81 (Y): CA 57.836 57.836 56.831 1.005 RESID 81 (Y): CB 37.594 37.594 40.210 -2.616 RESID 81 (Y): H 8.851 8.851 8.063 0.788 RESID 82 (A): N 130.227 130.227 126.449 3.778 RESID 82 (A): C 174.291 174.291 175.137 -0.846 RESID 82 (A): CA 51.702 51.702 50.951 0.751 RESID 82 (A): CB 24.004 24.004 22.597 1.407 RESID 82 (A): H 9.673 9.673 9.639 0.034 RESID 83 (S): N 112.455 112.455 113.115 -0.660 RESID 83 (S): C 175.055 175.055 173.343 1.712 RESID 83 (S): CA 56.656 56.656 56.185 0.471 RESID 83 (S): CB 65.405 65.405 65.156 0.249 RESID 83 (S): H 8.975 8.975 8.508 0.467 RESID 84 (I): N 115.288 115.288 119.401 -4.113 RESID 84 (I): C 173.569 173.569 173.880 -0.311 RESID 84 (I): CA 57.822 57.822 58.933 -1.111 RESID 84 (I): CB 41.310 41.310 42.621 -1.311 RESID 84 (I): H 8.657 8.657 8.982 -0.325 RESID 85 (R): N 116.138 116.138 116.989 -0.851 RESID 85 (R): C 174.594 174.594 174.560 0.034 RESID 85 (R): CA 52.721 52.721 54.940 -2.219 RESID 85 (R): CB 33.188 33.188 34.002 -0.814 RESID 85 (R): H 9.306 9.306 8.920 0.386 RESID 86 (D): N 121.622 121.622 121.300 0.322 RESID 86 (D): C 175.804 175.804 176.072 -0.268 RESID 86 (D): CA 51.666 51.666 52.605 -0.939 RESID 86 (D): CB 38.969 38.969 41.194 -2.225 RESID 86 (D): H 7.506 7.506 8.375 -0.869 RESID 87 (S): N 109.487 109.487 114.624 -5.137 RESID 87 (S): C 174.343 174.343 174.052 0.291 RESID 87 (S): CA 59.775 59.775 59.428 0.347 RESID 87 (S): CB 62.824 62.824 63.402 -0.578 RESID 87 (S): H 6.452 6.452 8.470 -2.018 RESID 88 (S): N 117.714 117.714 116.255 1.459 RESID 88 (S): C 172.322 172.322 174.212 -1.890 RESID 88 (S): CA 60.625 60.625 58.993 1.632 RESID 88 (S): CB 66.392 66.392 64.483 1.909 RESID 88 (S): H 8.852 8.852 8.371 0.481 RESID 89 (H): N 121.987 121.987 121.713 0.274 RESID 89 (H): C 173.253 173.253 174.632 -1.379 RESID 89 (H): CA 55.530 55.530 55.564 -0.034 RESID 89 (H): CB 36.622 36.622 32.164 4.458 RESID 89 (H): H 9.568 9.568 8.707 0.861 RESID 90 (Q): N 112.816 112.816 121.336 -8.520 RESID 90 (Q): C 175.640 175.640 173.932 1.708 RESID 90 (Q): CA 53.060 53.060 54.733 -1.673 RESID 90 (Q): CB 32.977 32.977 31.881 1.096 RESID 90 (Q): H 7.942 7.942 8.772 -0.830 RESID 91 (I): N 119.354 119.354 123.740 -4.386 RESID 91 (I): C 172.309 172.309 173.246 -0.937 RESID 91 (I): CA 61.019 61.019 59.977 1.042 RESID 91 (I): CB 41.077 41.077 42.453 -1.376 RESID 91 (I): H 8.937 8.937 9.014 -0.077 RESID 92 (L): N 125.414 125.414 125.693 -0.279 RESID 92 (L): C 175.848 175.848 175.344 0.504 RESID 92 (L): CA 55.084 55.084 55.197 -0.113 RESID 92 (L): CB 40.637 40.637 42.033 -1.397 RESID 92 (L): H 7.192 7.192 8.641 -1.449 RESID 93 (V): N 116.666 116.666 120.475 -3.809 RESID 93 (V): C 173.013 173.013 173.547 -0.534 RESID 93 (V): CA 58.637 58.637 59.593 -0.956 RESID 93 (V): CB 35.844 35.844 35.325 0.519 RESID 93 (V): H 9.225 9.225 8.976 0.249 RESID 94 (E): N 124.248 124.248 124.999 -0.751 RESID 94 (E): CA 53.418 53.418 53.248 0.170 RESID 94 (E): CB 32.133 32.133 33.481 -1.348 RESID 94 (E): H 8.549 8.549 8.878 -0.329 RESID 95 (F): C 175.472 175.472 176.079 -0.607 RESID 95 (F): CA 56.710 56.710 56.186 0.524 RESID 95 (F): CB 38.774 38.774 41.842 -3.068 RESID 96 (S): N 119.651 119.651 119.210 0.441 RESID 96 (S): C 173.024 173.024 175.669 -2.645 RESID 96 (S): CA 57.233 57.233 58.152 -0.919 RESID 96 (S): CB 65.249 65.249 64.891 0.357 RESID 96 (S): H 8.203 8.203 8.768 -0.565 RESID 97 (Q): N 120.894 120.894 121.171 -0.277 RESID 97 (Q): C 179.424 179.424 178.343 1.081 RESID 97 (Q): CA 58.799 58.799 59.799 -1.000 RESID 97 (Q): CB 26.863 26.863 28.645 -1.782 RESID 97 (Q): H 8.949 8.949 8.821 0.128 RESID 98 (E): N 121.467 121.467 119.062 2.405 RESID 98 (E): C 177.401 177.401 178.000 -0.599 RESID 98 (E): CA 59.056 59.056 59.451 -0.395 RESID 98 (E): CB 28.654 28.654 29.431 -0.777 RESID 98 (E): H 8.759 8.759 8.317 0.442 RESID 99 (C): N 122.363 122.363 119.764 2.599 RESID 99 (C): C 178.667 178.667 177.419 1.248 RESID 99 (C): CA 61.683 61.683 63.121 -1.438 RESID 99 (C): CB 27.002 27.002 26.718 0.284 RESID 99 (C): H 8.194 8.194 7.791 0.403 RESID 100 (V): N 120.067 120.067 119.727 0.340 RESID 100 (V): C 178.191 178.191 178.085 0.106 RESID 100 (V): CA 66.503 66.503 67.200 -0.697 RESID 100 (V): CB 31.299 31.299 31.807 -0.508 RESID 100 (V): H 8.584 8.584 8.347 0.237 RESID 101 (S): N 117.155 117.155 116.745 0.410 RESID 101 (S): C 177.930 177.930 176.891 1.039 RESID 101 (S): CA 61.182 61.182 62.026 -0.845 RESID 101 (S): CB 62.112 62.112 63.082 -0.970 RESID 101 (S): H 8.685 8.685 8.533 0.152 RESID 102 (N): N 120.931 120.931 120.288 0.643 RESID 102 (N): C 178.047 178.047 177.438 0.609 RESID 102 (N): CA 56.108 56.108 55.894 0.214 RESID 102 (N): CB 37.456 37.456 38.172 -0.716 RESID 102 (N): H 8.638 8.638 8.186 0.452 RESID 103 (F): N 124.907 124.907 122.577 2.330 RESID 103 (F): C 177.886 177.886 177.663 0.223 RESID 103 (F): CA 61.734 61.734 62.022 -0.288 RESID 103 (F): CB 38.976 38.976 39.264 -0.288 RESID 103 (F): H 8.495 8.495 8.847 -0.352 RESID 104 (E): N 120.930 120.930 119.795 1.135 RESID 104 (E): C 180.036 180.036 179.416 0.620 RESID 104 (E): CA 59.070 59.070 59.319 -0.249 RESID 104 (E): CB 28.323 28.323 29.666 -1.343 RESID 104 (E): H 8.614 8.614 8.558 0.056 RESID 105 (R): N 119.201 119.201 118.243 0.958 RESID 105 (R): C 178.097 178.097 178.532 -0.435 RESID 105 (R): CA 58.179 58.179 59.030 -0.851 RESID 105 (R): CB 29.305 29.305 30.190 -0.885 RESID 105 (R): H 7.976 7.976 8.028 -0.052 RESID 106 (T): N 114.725 114.725 113.214 1.511 RESID 106 (T): C 175.323 175.323 175.838 -0.515 RESID 106 (T): CA 65.164 65.164 65.603 -0.439 RESID 106 (T): CB 68.964 68.964 68.846 0.118 RESID 106 (T): H 7.744 7.744 7.935 -0.191 RESID 107 (H): N 116.911 116.911 115.997 0.914 RESID 107 (H): C 174.769 174.769 174.937 -0.168 RESID 107 (H): CA 56.636 56.636 56.522 0.114 RESID 107 (H): CB 29.833 29.833 30.841 -1.008 RESID 107 (H): H 8.033 8.033 7.687 0.346 RESID 108 (N): N 118.204 118.204 116.830 1.374 RESID 108 (N): C 173.328 173.328 174.541 -1.213 RESID 108 (N): CA 53.859 53.859 54.613 -0.754 RESID 108 (N): CB 36.623 36.623 36.330 0.294 RESID 108 (N): H 8.135 8.135 8.364 -0.229 RESID 109 (C): N 111.643 111.643 113.618 -1.975 RESID 109 (C): C 171.934 171.934 173.175 -1.241 RESID 109 (C): CA 55.233 55.233 55.857 -0.624 RESID 109 (C): CB 29.518 29.518 30.789 -1.271 RESID 109 (C): H 7.493 7.493 7.320 0.173 RESID 110 (R): N 117.680 117.680 119.356 -1.676 RESID 110 (R): C 179.018 179.018 177.906 1.112 RESID 110 (R): CA 54.914 54.914 55.962 -1.048 RESID 110 (R): CB 30.252 30.252 30.998 -0.746 RESID 110 (R): H 8.271 8.271 8.426 -0.155 RESID 111 (I): N 124.684 124.684 120.525 4.159 RESID 111 (I): CA 63.115 63.115 62.996 0.119 RESID 111 (I): CB 37.530 37.530 37.592 -0.062 RESID 111 (I): H 9.551 9.551 8.794 0.757 RESID 112 (T): N 106.975 106.975 107.408 -0.433 RESID 112 (T): C 175.160 175.160 174.821 0.339 RESID 112 (T): CA 60.029 60.029 61.849 -1.820 RESID 112 (T): CB 67.949 67.949 68.514 -0.565 RESID 112 (T): H 6.484 6.484 7.661 -1.177 RESID 113 (S): N 118.281 118.281 116.692 1.589 RESID 113 (S): C 173.813 173.813 173.965 -0.152 RESID 113 (S): CA 58.470 58.470 57.681 0.789 RESID 113 (S): CB 62.730 62.730 63.628 -0.898 RESID 113 (S): H 7.446 7.446 7.520 -0.074 RESID 114 (E): N 121.273 121.273 122.157 -0.884 RESID 114 (E): CA 56.911 56.911 57.798 -0.887 RESID 114 (E): CB 27.463 27.463 27.323 0.140 RESID 114 (E): H 8.350 8.350 9.016 -0.666 RESID 115 (T): N 109.184 109.184 105.348 3.836 RESID 115 (T): C 177.031 177.031 175.991 1.040 RESID 115 (T): CA 61.908 61.908 62.619 -0.711 RESID 115 (T): CB 69.072 69.072 70.664 -1.592 RESID 115 (T): H 7.689 7.689 7.659 0.030 RESID 116 (T): N 115.339 115.339 119.293 -3.954 RESID 116 (T): C 175.023 175.023 174.289 0.734 RESID 116 (T): CA 63.834 63.834 66.998 -3.164 RESID 116 (T): CB 68.130 68.130 68.882 -0.752 RESID 116 (T): H 7.979 7.979 8.466 -0.487 RESID 117 (N): N 118.558 118.558 114.196 4.362 RESID 117 (N): C 174.413 174.413 173.583 0.830 RESID 117 (N): CA 53.549 53.549 51.612 1.937 RESID 117 (N): CB 37.548 37.548 37.680 -0.132 RESID 117 (N): H 8.295 8.295 8.234 0.061 RESID 118 (C): N 116.611 116.611 118.213 -1.602 RESID 118 (C): C 174.430 174.430 173.864 0.566 RESID 118 (C): CA 58.206 58.206 58.341 -0.135 RESID 118 (C): CB 28.866 28.866 31.258 -2.392 RESID 118 (C): H 7.548 7.548 7.544 0.004 RESID 119 (L): N 125.613 125.613 125.226 0.387 RESID 119 (L): C 174.612 174.612 176.033 -1.421 RESID 119 (L): CA 54.869 54.869 55.815 -0.946 RESID 119 (L): CB 42.394 42.394 43.414 -1.020 RESID 119 (L): H 8.840 8.840 8.638 0.202 RESID 120 (M): N 128.079 128.079 124.595 3.484 RESID 120 (M): C 174.384 174.384 175.840 -1.456 RESID 120 (M): CA 53.292 53.292 53.158 0.134 RESID 120 (M): H 9.274 9.274 8.969 0.305 RESID 121 (I): N 120.093 120.093 121.765 -1.672 RESID 121 (I): C 176.479 176.479 175.265 1.214 RESID 121 (I): CA 55.536 55.536 59.901 -4.365 RESID 121 (I): CB 36.335 36.335 40.274 -3.939 RESID 121 (I): H 8.527 8.527 9.080 -0.553 RESID 122 (I): N 119.127 119.127 125.751 -6.624 RESID 122 (I): C 174.904 174.904 175.002 -0.098 RESID 122 (I): CA 57.790 57.790 59.525 -1.735 RESID 122 (I): CB 41.605 41.605 41.390 0.215 RESID 122 (I): H 8.913 8.913 8.443 0.470 RESID 123 (G): N 106.647 106.647 111.245 -4.598 RESID 123 (G): C 170.571 170.571 172.585 -2.014 RESID 123 (G): CA 43.698 43.698 44.256 -0.558 RESID 123 (G): H 8.373 8.373 8.832 -0.459 RESID 124 (D): N 119.021 119.021 120.381 -1.360 RESID 124 (D): C 174.481 174.481 174.124 0.357 RESID 124 (D): CA 53.993 53.993 55.094 -1.101 RESID 124 (D): CB 39.163 39.163 39.970 -0.807 RESID 124 (D): H 7.712 7.712 8.264 -0.552 RESID 125 (A): N 122.997 122.997 122.907 0.090 RESID 125 (A): C 175.798 175.798 175.187 0.611 RESID 125 (A): CA 49.258 49.258 50.499 -1.241 RESID 125 (A): CB 23.466 23.466 23.429 0.037 RESID 125 (A): H 8.502 8.502 7.935 0.567 RESID 126 (D): N 121.643 121.643 120.846 0.797 RESID 126 (D): C 174.129 174.129 174.067 0.062 RESID 126 (D): CA 51.984 51.984 53.067 -1.083 RESID 126 (D): CB 43.380 43.380 44.429 -1.049 RESID 126 (D): H 8.656 8.656 8.734 -0.078 RESID 127 (L): N 124.869 124.869 120.685 4.184 RESID 127 (L): C 175.007 175.007 175.851 -0.844 RESID 127 (L): CA 53.944 53.944 54.047 -0.103 RESID 127 (L): CB 43.759 43.759 42.125 1.634 RESID 127 (L): H 8.886 8.886 8.483 0.403 RESID 128 (V): N 122.817 122.817 113.296 9.521 RESID 128 (V): C 173.242 173.242 174.322 -1.080 RESID 128 (V): CA 58.875 58.875 59.423 -0.548 RESID 128 (V): CB 34.062 34.062 35.476 -1.414 RESID 128 (V): H 8.737 8.737 8.573 0.164 RESID 129 (Y): N 120.375 120.375 122.932 -2.557 RESID 129 (Y): C 176.280 176.280 176.633 -0.353 RESID 129 (Y): CA 57.265 57.265 58.676 -1.411 RESID 129 (Y): CB 38.931 38.931 39.255 -0.324 RESID 129 (Y): H 8.585 8.585 8.711 -0.126 RESID 130 (V): N 121.466 121.466 118.716 2.750 RESID 130 (V): C 174.139 174.139 174.924 -0.785 RESID 130 (V): CA 59.324 59.324 58.994 0.330 RESID 130 (V): CB 34.193 34.193 35.499 -1.306 RESID 130 (V): H 8.851 8.851 8.901 -0.050 RESID 131 (T): N 113.648 113.648 111.602 2.046 RESID 131 (T): C 175.861 175.861 175.830 0.031 RESID 131 (T): CA 59.748 59.748 60.359 -0.611 RESID 131 (T): CB 70.864 70.864 70.920 -0.056 RESID 131 (T): H 7.768 7.768 8.238 -0.470 RESID 132 (N): N 119.407 119.407 120.323 -0.916 RESID 132 (N): CA 56.643 56.643 57.034 -0.391 RESID 132 (N): CB 38.269 38.269 38.389 -0.120 RESID 132 (N): H 8.518 8.518 8.810 -0.292 RESID 133 (S): C 176.763 176.763 176.496 0.267 RESID 133 (S): CA 61.287 61.287 61.799 -0.512 RESID 134 (R): N 124.193 124.193 121.354 2.839 RESID 134 (R): C 178.393 178.393 178.741 -0.348 RESID 134 (R): CA 57.034 57.034 59.264 -2.230 RESID 134 (R): CB 29.051 29.051 30.418 -1.367 RESID 134 (R): H 7.333 7.333 7.729 -0.396 RESID 135 (A): N 124.165 124.165 121.792 2.373 RESID 135 (A): C 180.063 180.063 179.209 0.854 RESID 135 (A): CA 55.239 55.239 55.106 0.133 RESID 135 (A): CB 16.063 16.063 18.599 -2.536 RESID 135 (A): H 8.656 8.656 8.438 0.218 RESID 136 (M): N 117.770 117.770 116.670 1.100 RESID 136 (M): C 178.837 178.837 178.150 0.687 RESID 136 (M): CA 58.214 58.214 58.282 -0.068 RESID 136 (M): CB 31.493 31.493 33.006 -1.513 RESID 136 (M): H 8.211 8.211 8.134 0.077 RESID 137 (S): N 114.607 114.607 114.396 0.211 RESID 137 (S): C 176.196 176.196 175.658 0.538 RESID 137 (S): CA 60.589 60.589 60.199 0.390 RESID 137 (S): CB 62.236 62.236 63.500 -1.264 RESID 137 (S): H 8.021 8.021 8.121 -0.100 RESID 138 (H): N 120.793 120.793 117.451 3.342 RESID 138 (H): C 174.530 174.530 174.496 0.034 RESID 138 (H): CA 58.296 58.296 57.193 1.103 RESID 138 (H): CB 29.593 29.593 31.546 -1.953 RESID 138 (H): H 8.462 8.462 8.030 0.432 RESID 139 (F): N 114.046 114.046 114.983 -0.937 RESID 139 (F): C 173.540 173.540 174.588 -1.048 RESID 139 (F): CA 58.722 58.722 57.487 1.235 RESID 139 (F): CB 38.583 38.583 40.122 -1.539 RESID 139 (F): H 7.466 7.466 7.175 0.291 RESID 140 (K): N 110.734 110.734 117.623 -6.889 RESID 140 (K): C 175.951 175.951 175.280 0.671 RESID 140 (K): CA 56.106 56.106 57.068 -0.962 RESID 140 (K): CB 27.887 27.887 29.854 -1.967 RESID 140 (K): H 7.141 7.141 8.075 -0.934 RESID 141 (I): N 114.716 114.716 119.147 -4.431 RESID 141 (I): C 173.514 173.514 173.615 -0.101 RESID 141 (I): CA 58.801 58.801 60.008 -1.207 RESID 141 (I): CB 41.595 41.595 40.136 1.459 RESID 141 (I): H 7.309 7.309 7.785 -0.476 RESID 142 (S): N 115.031 115.031 121.334 -6.303 RESID 142 (S): C 176.437 176.437 174.638 1.799 RESID 142 (S): CA 55.685 55.685 58.066 -2.381 RESID 142 (S): CB 62.911 62.911 63.699 -0.788 RESID 142 (S): H 7.814 7.814 8.287 -0.473 RESID 143 (L): N 127.405 127.405 126.248 1.157 RESID 143 (L): C 178.496 178.496 178.745 -0.249 RESID 143 (L): CA 56.183 56.183 56.768 -0.585 RESID 143 (L): CB 40.186 40.186 42.240 -2.054 RESID 143 (L): H 8.735 8.735 9.478 -0.743 RESID 144 (S): N 114.479 114.479 114.337 0.142 RESID 144 (S): CA 60.242 60.242 60.846 -0.605 RESID 144 (S): CB 61.694 61.694 62.968 -1.274 RESID 144 (S): H 8.140 8.140 7.956 0.184 RESID 145 (N): N 117.299 117.299 117.998 -0.699 RESID 145 (N): C 175.940 175.940 175.061 0.879 RESID 145 (N): CA 54.269 54.269 54.059 0.210 RESID 145 (N): CB 38.284 38.284 39.710 -1.426 RESID 145 (N): H 7.735 7.735 8.204 -0.469 RESID 146 (I): N 112.479 112.479 113.075 -0.596 RESID 146 (I): C 174.155 174.155 174.961 -0.806 RESID 146 (I): CA 60.838 60.838 61.560 -0.722 RESID 146 (I): CB 39.123 39.123 39.862 -0.739 RESID 146 (I): H 7.489 7.489 7.630 -0.141 RESID 147 (S): N 114.961 114.961 116.137 -1.176 RESID 147 (S): CA 56.770 56.770 57.016 -0.245 RESID 147 (S): CB 64.077 64.077 66.556 -2.479 RESID 147 (S): H 7.794 7.794 8.094 -0.300 RESID 148 (S): C 174.292 174.292 174.349 -0.057 RESID 148 (S): CA 58.192 58.192 58.643 -0.451 RESID 148 (S): CB 62.840 62.840 63.296 -0.456 RESID 149 (K): N 122.096 122.096 121.963 0.133 RESID 149 (K): CA 54.607 54.607 54.532 0.075 RESID 149 (K): CB 33.707 33.707 35.073 -1.366 RESID 149 (K): H 8.049 8.049 7.448 0.601 RESID 150 (E): N 120.070 120.070 118.808 1.262 RESID 150 (E): C 174.162 174.162 174.832 -0.670 RESID 150 (E): CA 56.703 56.703 56.177 0.526 RESID 150 (E): CB 29.037 29.037 30.183 -1.146 RESID 150 (E): H 8.613 8.613 8.679 -0.066 RESID 151 (I): N 118.006 118.006 119.211 -1.205 RESID 151 (I): C 175.069 175.069 174.697 0.372 RESID 151 (I): CA 59.088 59.088 60.322 -1.234 RESID 151 (I): CB 39.773 39.773 41.189 -1.416 RESID 151 (I): H 6.873 6.873 7.577 -0.704 RESID 152 (V): N 117.278 117.278 125.793 -8.515 RESID 152 (V): CA 56.340 56.340 57.699 -1.359 RESID 152 (V): CB 33.340 33.340 36.426 -3.086 RESID 152 (V): H 8.401 8.401 9.185 -0.784 RESID 153 (P): C 175.090 175.090 175.413 -0.323 RESID 153 (P): CA 60.885 60.885 62.475 -1.590 RESID 153 (P): CB 31.113 31.113 31.759 -0.646 RESID 154 (V): N 124.951 124.951 120.254 4.697 RESID 154 (V): C 174.325 174.325 174.581 -0.256 RESID 154 (V): CA 59.700 59.700 60.425 -0.725 RESID 154 (V): CB 35.364 35.364 36.182 -0.818 RESID 154 (V): H 9.206 9.206 8.528 0.678 RESID 155 (L): N 122.272 122.272 127.656 -5.384 RESID 155 (L): C 174.865 174.865 174.555 0.310 RESID 155 (L): CA 52.543 52.543 53.751 -1.208 RESID 155 (L): CB 43.016 43.016 42.876 0.140 RESID 155 (L): H 7.818 7.818 8.640 -0.822 RESID 156 (N): N 126.663 126.663 126.216 0.447 RESID 156 (N): C 174.956 174.956 173.952 1.004 RESID 156 (N): CA 51.381 51.381 52.215 -0.834 RESID 156 (N): CB 38.588 38.588 40.361 -1.773 RESID 156 (N): H 9.256 9.256 8.983 0.273 RESID 157 (V): N 126.547 126.547 125.881 0.666 RESID 157 (V): C 174.990 174.990 174.727 0.263 RESID 157 (V): CA 62.737 62.737 61.493 1.244 RESID 157 (V): CB 33.901 33.901 34.391 -0.490 RESID 157 (V): H 8.730 8.730 8.827 -0.097 RESID 158 (N): N 122.925 122.925 123.693 -0.768 RESID 158 (N): C 174.151 174.151 175.330 -1.179 RESID 158 (N): CA 53.155 53.155 53.468 -0.313 RESID 158 (N): CB 40.955 40.955 40.664 0.291 RESID 158 (N): H 8.086 8.086 8.767 -0.681 RESID 159 (Q): N 118.639 118.639 117.974 0.665 RESID 159 (Q): C 174.146 174.146 173.958 0.188 RESID 159 (Q): CA 54.960 54.960 54.192 0.768 RESID 159 (Q): CB 33.259 33.259 31.463 1.796 RESID 159 (Q): H 8.013 8.013 8.188 -0.175 RESID 160 (A): N 121.359 121.359 125.716 -4.357 RESID 160 (A): C 176.623 176.623 175.945 0.678 RESID 160 (A): CA 51.336 51.336 51.536 -0.200 RESID 160 (A): CB 20.748 20.748 22.816 -2.067 RESID 160 (A): H 8.277 8.277 8.539 -0.262 RESID 161 (T): N 115.028 115.028 114.238 0.790 RESID 161 (T): CA 59.988 59.988 61.295 -1.307 RESID 161 (T): CB 69.766 69.766 71.722 -1.956 RESID 161 (T): H 9.101 9.101 8.389 0.712 RESID 162 (I): C 175.079 175.079 175.426 -0.347 RESID 162 (I): CA 62.025 62.025 61.586 0.439 RESID 162 (I): CB 39.360 39.360 39.096 0.264 RESID 163 (F): N 128.730 128.730 128.507 0.223 RESID 163 (F): CA 59.063 59.063 56.519 2.544 RESID 163 (F): CB 39.535 39.535 41.995 -2.461 RESID 163 (F): H 9.310 9.310 9.066 0.244 RESID 165 (I): C 175.305 175.305 174.164 1.141 RESID 165 (I): CA 60.713 60.713 60.951 -0.238 RESID 165 (I): CB 38.555 38.555 40.398 -1.843 RESID 166 (D): N 124.971 124.971 121.751 3.220 RESID 166 (D): C 175.583 175.583 174.912 0.671 RESID 166 (D): CA 53.988 53.988 53.001 0.987 RESID 166 (D): CB 41.109 41.109 41.852 -0.743 RESID 166 (D): H 8.400 8.400 8.238 0.162 RESID 167 (Q): N 122.323 122.323 123.230 -0.907 RESID 167 (Q): C 175.699 175.699 175.838 -0.139 RESID 167 (Q): CA 55.012 55.012 56.139 -1.127 RESID 167 (Q): CB 28.830 28.830 29.537 -0.707 RESID 167 (Q): H 8.379 8.379 8.392 -0.013 RESID 168 (V): N 122.545 122.545 125.562 -3.017 RESID 168 (V): C 176.586 176.586 176.544 0.042 RESID 168 (V): CA 62.315 62.315 62.949 -0.634 RESID 168 (V): CB 31.976 31.976 31.927 0.049 RESID 168 (V): H 8.097 8.097 8.255 -0.158 RESID 169 (G): N 112.864 112.864 115.187 -2.323 RESID 169 (G): CA 44.508 44.508 43.809 0.699 RESID 169 (G): H 8.349 8.349 8.326 0.023 RESID 171 (L): C 177.338 177.338 176.449 0.889 RESID 171 (L): CA 54.598 54.598 55.485 -0.887 RESID 171 (L): CB 40.893 40.893 41.923 -1.030 RESID 172 (S): N 117.418 117.418 121.712 -4.294 RESID 172 (S): C 172.759 172.759 174.157 -1.398 RESID 172 (S): CA 57.862 57.862 57.167 0.695 RESID 172 (S): CB 63.116 63.116 65.201 -2.085 RESID 172 (S): H 7.985 7.985 8.603 -0.618 RESID 173 (T): N 116.665 116.665 114.825 1.840 RESID 173 (T): C 173.571 173.571 173.101 0.470 RESID 173 (T): CA 61.126 61.126 62.466 -1.340 RESID 173 (T): CB 69.260 69.260 68.002 1.258 RESID 173 (T): H 7.922 7.922 8.175 -0.253 RESID 174 (F): N 125.740 125.740 124.129 1.611 RESID 174 (F): CA 54.742 54.742 54.912 -0.170 RESID 174 (F): CB 38.364 38.364 41.092 -2.728 RESID 174 (F): H 8.618 8.618 7.782 0.836 RESID 175 (P): C 178.235 178.235 174.296 3.939 RESID 175 (P): CA 61.555 61.555 62.316 -0.760 RESID 175 (P): CB 31.606 31.606 31.478 0.128 RESID 176 (F): N 119.598 119.598 118.794 0.804 RESID 176 (F): C 178.361 178.361 176.719 1.642 RESID 176 (F): CA 59.631 59.631 55.587 4.044 RESID 176 (F): CB 39.493 39.493 41.242 -1.749 RESID 176 (F): H 9.179 9.179 7.418 1.761 RESID 177 (V): N 121.283 121.283 122.391 -1.108 RESID 177 (V): C 174.922 174.922 176.583 -1.661 RESID 177 (V): CA 62.670 62.670 66.029 -3.359 RESID 177 (V): CB 31.437 31.437 32.404 -0.967 RESID 177 (V): H 9.408 9.408 8.249 1.159 RESID 178 (Y): N 116.602 116.602 114.846 1.756 RESID 178 (Y): C 176.839 176.839 177.320 -0.481 RESID 178 (Y): CA 56.575 56.575 58.310 -1.735 RESID 178 (Y): CB 35.764 35.764 37.884 -2.120 RESID 178 (Y): H 6.166 6.166 7.611 -1.444 RESID 179 (K): N 118.114 118.114 120.379 -2.265 RESID 179 (K): C 176.384 176.384 177.223 -0.839 RESID 179 (K): CA 57.540 57.540 58.058 -0.518 RESID 179 (K): CB 31.024 31.024 32.099 -1.075 RESID 179 (K): H 7.554 7.554 7.578 -0.024 RESID 180 (Y): N 117.346 117.346 117.637 -0.291 RESID 180 (Y): C 174.479 174.479 175.066 -0.587 RESID 180 (Y): CA 57.407 57.407 55.760 1.647 RESID 180 (Y): CB 38.020 38.020 37.536 0.484 RESID 180 (Y): H 7.788 7.788 7.721 0.067 N HA C CA CB H RESID 14 (D): 1.464 ----- -1.003 -2.340 1.510 -0.467 RESID 15 (S): 1.874 ----- 0.357 -1.614 0.052 1.104 RESID 16 (V): 3.224 ----- -0.766 -2.535 -1.316 0.969 RESID 17 (F): 5.464 ----- 0.621 2.388 -0.768 0.768 RESID 18 (L): -0.132 ----- -2.284 0.480 1.173 0.897 RESID 19 (Q): 8.421 ----- ----- 0.355 2.186 1.151 RESID 20 (P): ----- ----- 1.034 -0.877 -2.454 ----- RESID 21 (W): 5.555 ----- 0.270 1.082 0.978 0.672 RESID 22 (I): 4.624 ----- -0.471 1.073 0.317 0.398 RESID 23 (K): 1.117 ----- 0.015 1.302 -0.002 1.023 RESID 24 (A): -1.359 ----- -0.203 -0.724 -0.958 0.452 RESID 25 (L): 0.279 ----- 1.331 0.359 -0.481 -0.064 RESID 26 (I): 0.277 ----- 0.760 -2.050 -2.126 0.091 RESID 27 (E): 0.977 ----- -0.403 -0.317 -1.035 0.351 RESID 28 (D): 1.131 ----- -0.384 -0.803 -0.279 -0.083 RESID 29 (N): 1.373 ----- 0.719 0.753 -0.714 -0.342 RESID 30 (S): 1.616 ----- 1.548 0.986 -0.282 0.249 RESID 31 (E): -5.129 ----- -0.003 0.475 -1.577 -0.284 RESID 32 (H): 0.618 ----- -0.261 -1.981 0.032 -0.442 RESID 33 (D): -0.801 ----- 0.093 -0.820 0.690 -0.350 RESID 34 (Q): 0.277 ----- 0.647 0.862 -1.712 0.192 RESID 35 (Y): -7.077 ----- 0.063 -2.136 -2.650 -0.551 RESID 36 (H): -5.738 ----- ----- -1.741 -0.907 -0.489 RESID 37 (P): ----- ----- 0.876 -0.221 -0.576 ----- RESID 38 (S): 3.240 ----- -1.081 -1.068 0.257 0.499 RESID 39 (G): 3.467 ----- 0.232 0.181 ----- 0.829 RESID 40 (H): 4.202 ----- -0.060 -1.012 -4.941 0.796 RESID 41 (V): -0.159 ----- 1.193 -0.138 -2.296 -0.486 RESID 42 (I): -1.109 ----- ----- 0.766 -0.533 -0.718 RESID 43 (P): ----- ----- 0.317 -0.647 0.072 ----- RESID 44 (S): 0.800 ----- -0.198 -0.542 -0.601 0.173 RESID 45 (L): 2.059 ----- 1.278 -1.149 -1.835 1.726 RESID 46 (T): 0.359 ----- 0.011 0.371 0.025 0.220 RESID 47 (K): -0.164 ----- 0.661 -1.123 -1.238 0.091 RESID 48 (Q): 1.855 ----- 0.231 -0.417 -1.087 -0.048 RESID 49 (D): 2.106 ----- -2.589 0.546 0.422 0.255 RESID 50 (L): -5.390 ----- -0.613 -0.898 -0.649 -0.685 RESID 51 (A): -1.301 ----- 0.511 -0.517 -1.670 -0.149 RESID 52 (L): -1.859 ----- ----- -0.689 -0.254 -0.896 RESID 53 (P): ----- ----- -0.310 0.893 0.028 ----- RESID 54 (H): -0.187 ----- 0.513 0.207 0.017 -0.320 RESID 55 (M): -1.692 ----- -0.321 -1.095 -0.172 -0.079 RESID 56 (S): 0.115 ----- ----- 0.007 -1.152 -0.311 RESID 57 (P): ----- ----- 0.653 -0.940 -0.894 ----- RESID 58 (T): 6.218 ----- 1.044 0.514 -0.188 -0.182 RESID 59 (I): 2.841 ----- -0.874 1.260 -1.093 -0.355 RESID 60 (L): -6.889 ----- 1.665 -0.945 -1.508 -0.457 RESID 61 (T): -0.896 ----- -0.437 0.036 0.754 -0.346 RESID 62 (N): 0.189 ----- ----- -0.650 -0.554 -0.489 RESID 63 (P): ----- ----- -0.967 -1.099 0.055 ----- RESID 64 (C): 0.066 ----- -4.783 -3.436 -0.635 -1.342 RESID 65 (H): -7.041 ----- 0.147 -0.934 -0.996 -0.906 RESID 66 (F): -2.662 ----- 0.429 0.468 -2.121 -0.112 RESID 67 (A): -2.559 ----- 0.407 -0.729 1.044 -0.777 RESID 68 (K): -1.467 ----- 0.603 -0.092 -1.703 -0.364 RESID 69 (I): 3.335 ----- 0.250 -0.078 -1.568 0.703 RESID 70 (T): -0.359 ----- 0.320 -0.979 -2.746 -0.047 RESID 71 (K): 3.149 ----- -0.049 0.231 -0.815 -0.137 RESID 72 (F): -0.298 ----- -0.544 -0.481 -0.775 -0.209 RESID 73 (Y): 1.553 ----- 1.387 0.556 -0.363 0.146 RESID 74 (N): -3.301 ----- -1.197 0.468 1.218 -0.372 RESID 75 (V): 2.126 ----- -0.490 -2.183 1.656 -0.623 RESID 76 (C): -1.349 ----- ----- 1.112 -3.835 -0.132 RESID 78 (Y): -8.789 ----- -0.617 0.539 -0.041 0.034 RESID 79 (K): -0.483 ----- 0.189 -0.350 -1.195 -0.273 RESID 80 (V): -5.415 ----- -1.349 -0.082 0.140 -0.320 RESID 81 (Y): 1.361 ----- 1.276 1.005 -2.616 0.788 RESID 82 (A): 3.778 ----- -0.846 0.751 1.407 0.034 RESID 83 (S): -0.660 ----- 1.712 0.471 0.249 0.467 RESID 84 (I): -4.113 ----- -0.311 -1.111 -1.311 -0.325 RESID 85 (R): -0.851 ----- 0.034 -2.219 -0.814 0.386 RESID 86 (D): 0.322 ----- -0.268 -0.939 -2.225 -0.869 RESID 87 (S): -5.137 ----- 0.291 0.347 -0.578 -2.018 RESID 88 (S): 1.459 ----- -1.890 1.632 1.909 0.481 RESID 89 (H): 0.274 ----- -1.379 -0.034 4.458 0.861 RESID 90 (Q): -8.520 ----- 1.708 -1.673 1.096 -0.830 RESID 91 (I): -4.386 ----- -0.937 1.042 -1.376 -0.077 RESID 92 (L): -0.279 ----- 0.504 -0.113 -1.397 -1.449 RESID 93 (V): -3.809 ----- -0.534 -0.956 0.519 0.249 RESID 94 (E): -0.751 ----- ----- 0.170 -1.348 -0.329 RESID 95 (F): ----- ----- -0.607 0.524 -3.068 ----- RESID 96 (S): 0.441 ----- -2.645 -0.919 0.357 -0.565 RESID 97 (Q): -0.277 ----- 1.081 -1.000 -1.782 0.128 RESID 98 (E): 2.405 ----- -0.599 -0.395 -0.777 0.442 RESID 99 (C): 2.599 ----- 1.248 -1.438 0.284 0.403 RESID 100 (V): 0.340 ----- 0.106 -0.697 -0.508 0.237 RESID 101 (S): 0.410 ----- 1.039 -0.845 -0.970 0.152 RESID 102 (N): 0.643 ----- 0.609 0.214 -0.716 0.452 RESID 103 (F): 2.330 ----- 0.223 -0.288 -0.288 -0.352 RESID 104 (E): 1.135 ----- 0.620 -0.249 -1.343 0.056 RESID 105 (R): 0.958 ----- -0.435 -0.851 -0.885 -0.052 RESID 106 (T): 1.511 ----- -0.515 -0.439 0.118 -0.191 RESID 107 (H): 0.914 ----- -0.168 0.114 -1.008 0.346 RESID 108 (N): 1.374 ----- -1.213 -0.754 0.294 -0.229 RESID 109 (C): -1.975 ----- -1.241 -0.624 -1.271 0.173 RESID 110 (R): -1.676 ----- 1.112 -1.048 -0.746 -0.155 RESID 111 (I): 4.159 ----- ----- 0.119 -0.062 0.757 RESID 112 (T): -0.433 ----- 0.339 -1.820 -0.565 -1.177 RESID 113 (S): 1.589 ----- -0.152 0.789 -0.898 -0.074 RESID 114 (E): -0.884 ----- ----- -0.887 0.140 -0.666 RESID 115 (T): 3.836 ----- 1.040 -0.711 -1.592 0.030 RESID 116 (T): -3.954 ----- 0.734 -3.164 -0.752 -0.487 RESID 117 (N): 4.362 ----- 0.830 1.937 -0.132 0.061 RESID 118 (C): -1.602 ----- 0.566 -0.135 -2.392 0.004 RESID 119 (L): 0.387 ----- -1.421 -0.946 -1.020 0.202 RESID 120 (M): 3.484 ----- -1.456 0.134 ----- 0.305 RESID 121 (I): -1.672 ----- 1.214 -4.365 -3.939 -0.553 RESID 122 (I): -6.624 ----- -0.098 -1.735 0.215 0.470 RESID 123 (G): -4.598 ----- -2.014 -0.558 ----- -0.459 RESID 124 (D): -1.360 ----- 0.357 -1.101 -0.807 -0.552 RESID 125 (A): 0.090 ----- 0.611 -1.241 0.037 0.567 RESID 126 (D): 0.797 ----- 0.062 -1.083 -1.049 -0.078 RESID 127 (L): 4.184 ----- -0.844 -0.103 1.634 0.403 RESID 128 (V): 9.521 ----- -1.080 -0.548 -1.414 0.164 RESID 129 (Y): -2.557 ----- -0.353 -1.411 -0.324 -0.126 RESID 130 (V): 2.750 ----- -0.785 0.330 -1.306 -0.050 RESID 131 (T): 2.046 ----- 0.031 -0.611 -0.056 -0.470 RESID 132 (N): -0.916 ----- ----- -0.391 -0.120 -0.292 RESID 133 (S): ----- ----- 0.267 -0.512 ----- ----- RESID 134 (R): 2.839 ----- -0.348 -2.230 -1.367 -0.396 RESID 135 (A): 2.373 ----- 0.854 0.133 -2.536 0.218 RESID 136 (M): 1.100 ----- 0.687 -0.068 -1.513 0.077 RESID 137 (S): 0.211 ----- 0.538 0.390 -1.264 -0.100 RESID 138 (H): 3.342 ----- 0.034 1.103 -1.953 0.432 RESID 139 (F): -0.937 ----- -1.048 1.235 -1.539 0.291 RESID 140 (K): -6.889 ----- 0.671 -0.962 -1.967 -0.934 RESID 141 (I): -4.431 ----- -0.101 -1.207 1.459 -0.476 RESID 142 (S): -6.303 ----- 1.799 -2.381 -0.788 -0.473 RESID 143 (L): 1.157 ----- -0.249 -0.585 -2.054 -0.743 RESID 144 (S): 0.142 ----- ----- -0.605 -1.274 0.184 RESID 145 (N): -0.699 ----- 0.879 0.210 -1.426 -0.469 RESID 146 (I): -0.596 ----- -0.806 -0.722 -0.739 -0.141 RESID 147 (S): -1.176 ----- ----- -0.245 -2.479 -0.300 RESID 148 (S): ----- ----- -0.057 -0.451 -0.456 ----- RESID 149 (K): 0.133 ----- ----- 0.075 -1.366 0.601 RESID 150 (E): 1.262 ----- -0.670 0.526 -1.146 -0.066 RESID 151 (I): -1.205 ----- 0.372 -1.234 -1.416 -0.704 RESID 152 (V): -8.515 ----- ----- -1.359 -3.086 -0.784 RESID 153 (P): ----- ----- -0.323 -1.590 -0.646 ----- RESID 154 (V): 4.697 ----- -0.256 -0.725 -0.818 0.678 RESID 155 (L): -5.384 ----- 0.310 -1.208 0.140 -0.822 RESID 156 (N): 0.447 ----- 1.004 -0.834 -1.773 0.273 RESID 157 (V): 0.666 ----- 0.263 1.244 -0.490 -0.097 RESID 158 (N): -0.768 ----- -1.179 -0.313 0.291 -0.681 RESID 159 (Q): 0.665 ----- 0.188 0.768 1.796 -0.175 RESID 160 (A): -4.357 ----- 0.678 -0.200 -2.067 -0.262 RESID 161 (T): 0.790 ----- ----- -1.307 -1.956 0.712 RESID 162 (I): ----- ----- -0.347 0.439 0.264 ----- RESID 163 (F): 0.223 ----- ----- 2.544 -2.461 0.244 RESID 165 (I): ----- ----- 1.141 -0.238 -1.843 ----- RESID 166 (D): 3.220 ----- 0.671 0.987 -0.743 0.162 RESID 167 (Q): -0.907 ----- -0.139 -1.127 -0.707 -0.013 RESID 168 (V): -3.017 ----- 0.042 -0.634 0.049 -0.158 RESID 169 (G): -2.323 ----- ----- 0.699 ----- 0.023 RESID 171 (L): ----- ----- 0.889 -0.887 -1.030 ----- RESID 172 (S): -4.294 ----- -1.398 0.695 -2.085 -0.618 RESID 173 (T): 1.840 ----- 0.470 -1.340 1.258 -0.253 RESID 174 (F): 1.611 ----- ----- -0.170 -2.728 0.836 RESID 175 (P): ----- ----- 3.939 -0.760 0.128 ----- RESID 176 (F): 0.804 ----- 1.642 4.044 -1.749 1.761 RESID 177 (V): -1.108 ----- -1.661 -3.359 -0.967 1.159 RESID 178 (Y): 1.756 ----- -0.481 -1.735 -2.120 -1.444 RESID 179 (K): -2.265 ----- -0.839 -0.518 -1.075 -0.024 RESID 180 (Y): -0.291 ----- -0.587 1.647 0.484 0.067 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 150 Average Difference: 0.143 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 146 Average Difference: 0.007 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 165 Average Difference: 0.394 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 160 Average Difference: 0.742 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 150 Average Difference: 0.044 +/- 0.582 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 175.291 -0.991 RESID 13 (T): CA 61.472 61.472 62.848 -1.376 RESID 13 (T): CB 69.201 69.201 69.244 -0.043 RESID 14 (D): N 123.228 123.228 122.240 0.988 RESID 14 (D): C 176.245 176.245 177.008 -0.763 RESID 14 (D): CA 53.996 53.996 57.004 -3.008 RESID 14 (D): CB 41.601 41.601 40.588 1.013 RESID 14 (D): H 8.321 8.321 7.977 0.344 RESID 15 (S): N 115.463 115.463 110.769 4.694 RESID 15 (S): C 175.991 175.991 175.634 0.357 RESID 15 (S): CA 58.020 58.020 58.923 -0.903 RESID 15 (S): CB 63.080 63.080 63.812 -0.732 RESID 15 (S): H 8.403 8.403 7.868 0.535 RESID 16 (V): N 124.538 124.538 119.978 4.560 RESID 16 (V): C 176.097 176.097 177.903 -1.806 RESID 16 (V): CA 62.750 62.750 65.258 -2.509 RESID 16 (V): CB 30.859 30.859 32.496 -1.637 RESID 16 (V): H 8.139 8.139 7.374 0.765 RESID 17 (F): N 119.242 119.242 117.496 1.746 RESID 17 (F): C 176.086 176.086 176.086 0.000 RESID 17 (F): CA 58.934 58.934 59.186 -0.252 RESID 17 (F): CB 38.133 38.133 37.868 0.265 RESID 17 (F): H 7.575 7.575 7.397 0.178 RESID 18 (L): N 121.292 121.292 119.021 2.271 RESID 18 (L): C 173.871 173.871 176.707 -2.836 RESID 18 (L): CA 54.048 54.048 53.940 0.109 RESID 18 (L): CB 41.529 41.529 40.526 1.003 RESID 18 (L): H 7.586 7.586 7.048 0.538 RESID 19 (Q): N 128.124 128.124 119.336 8.788 RESID 19 (Q): CA 53.131 53.131 53.448 -0.317 RESID 19 (Q): CB 30.299 30.299 27.594 2.705 RESID 19 (Q): H 8.893 8.893 7.425 1.468 RESID 20 (P): C 176.974 176.974 175.912 1.062 RESID 20 (P): CA 62.459 62.459 63.209 -0.750 RESID 20 (P): CB 29.693 29.693 32.464 -2.771 RESID 21 (W): N 126.042 126.042 118.769 7.273 RESID 21 (W): C 176.624 176.624 176.850 -0.226 RESID 21 (W): CA 58.241 58.241 57.397 0.844 RESID 21 (W): CB 31.457 31.457 30.295 1.162 RESID 21 (W): H 9.813 9.813 9.196 0.617 RESID 22 (I): N 128.281 128.281 123.830 4.451 RESID 22 (I): C 176.776 176.776 177.147 -0.371 RESID 22 (I): CA 66.628 66.628 65.359 1.269 RESID 22 (I): CB 37.455 37.455 37.389 0.066 RESID 22 (I): H 8.438 8.438 8.122 0.316 RESID 23 (K): N 121.661 121.661 120.814 0.847 RESID 23 (K): C 177.812 177.812 177.862 -0.050 RESID 23 (K): CA 60.467 60.467 60.118 0.349 RESID 23 (K): CB 31.055 31.055 31.967 -0.912 RESID 23 (K): H 9.062 9.062 7.663 1.399 RESID 24 (A): N 120.454 120.454 121.050 -0.596 RESID 24 (A): C 179.285 179.285 179.730 -0.445 RESID 24 (A): CA 54.076 54.076 54.459 -0.383 RESID 24 (A): CB 17.220 17.220 18.092 -0.872 RESID 24 (A): H 8.447 8.447 7.953 0.494 RESID 25 (L): N 120.482 120.482 119.891 0.591 RESID 25 (L): C 180.269 180.269 178.343 1.926 RESID 25 (L): CA 58.102 58.102 57.751 0.351 RESID 25 (L): CB 41.636 41.636 41.972 -0.336 RESID 25 (L): H 8.071 8.071 7.855 0.216 RESID 26 (I): N 119.868 119.868 117.489 2.379 RESID 26 (I): C 179.617 179.617 178.001 1.616 RESID 26 (I): CA 63.547 63.547 64.861 -1.314 RESID 26 (I): CB 35.786 35.786 38.150 -2.364 RESID 26 (I): H 8.158 8.158 7.746 0.412 RESID 27 (E): N 122.067 122.067 120.744 1.323 RESID 27 (E): C 179.103 179.103 178.633 0.470 RESID 27 (E): CA 59.138 59.138 59.282 -0.144 RESID 27 (E): CB 28.461 28.461 29.238 -0.777 RESID 27 (E): H 8.543 8.543 7.748 0.795 RESID 28 (D): N 119.228 119.228 117.253 1.975 RESID 28 (D): C 176.992 176.992 176.337 0.655 RESID 28 (D): CA 55.657 55.657 55.339 0.318 RESID 28 (D): CB 40.403 40.403 41.315 -0.912 RESID 28 (D): H 8.396 8.396 7.877 0.519 RESID 29 (N): N 117.545 117.545 116.012 1.533 RESID 29 (N): C 174.277 174.277 174.459 -0.182 RESID 29 (N): CA 53.694 53.694 52.190 1.504 RESID 29 (N): CB 40.069 40.069 39.246 0.823 RESID 29 (N): H 7.536 7.536 7.681 -0.145 RESID 30 (S): N 115.444 115.444 115.325 0.119 RESID 30 (S): C 173.942 173.942 175.333 -1.391 RESID 30 (S): CA 58.804 58.804 60.162 -1.358 RESID 30 (S): CB 63.838 63.838 63.908 -0.070 RESID 30 (S): H 7.704 7.704 7.587 0.117 RESID 31 (E): N 122.456 122.456 122.850 -0.394 RESID 31 (E): C 176.234 176.234 175.931 0.303 RESID 31 (E): CA 55.633 55.633 55.458 0.175 RESID 31 (E): CB 29.619 29.619 28.044 1.575 RESID 31 (E): H 8.287 8.287 8.304 -0.017 RESID 32 (H): N 120.953 120.953 120.786 0.167 RESID 32 (H): C 174.779 174.779 175.711 -0.932 RESID 32 (H): CA 56.355 56.355 58.746 -2.391 RESID 32 (H): CB 29.467 29.467 29.489 -0.022 RESID 32 (H): H 8.207 8.207 8.037 0.170 RESID 33 (D): N 120.471 120.471 117.752 2.719 RESID 33 (D): C 175.225 175.225 177.141 -1.916 RESID 33 (D): CA 54.277 54.277 56.458 -2.181 RESID 33 (D): CB 40.007 40.007 40.542 -0.535 RESID 33 (D): H 8.256 8.256 8.523 -0.267 RESID 34 (Q): N 118.522 118.522 115.790 2.732 RESID 34 (Q): C 175.275 175.275 176.305 -1.030 RESID 34 (Q): CA 55.388 55.388 55.631 -0.243 RESID 34 (Q): CB 28.586 28.586 31.061 -2.475 RESID 34 (Q): H 7.854 7.854 7.732 0.122 RESID 35 (Y): N 120.831 120.831 122.553 -1.722 RESID 35 (Y): C 174.882 174.882 174.820 0.062 RESID 35 (Y): CA 56.752 56.752 58.414 -1.662 RESID 35 (Y): CB 36.712 36.712 39.231 -2.519 RESID 35 (Y): H 8.072 8.072 8.039 0.033 RESID 36 (H): N 121.429 121.429 127.255 -5.826 RESID 36 (H): CA 53.280 53.280 56.683 -3.403 RESID 36 (H): CB 29.223 29.223 30.258 -1.035 RESID 36 (H): H 7.788 7.788 8.106 -0.318 RESID 37 (P): C 177.021 177.021 176.825 0.196 RESID 37 (P): CA 62.947 62.947 65.524 -2.577 RESID 37 (P): CB 31.735 31.735 32.293 -0.558 RESID 38 (S): N 117.550 117.550 111.067 6.483 RESID 38 (S): C 174.281 174.281 173.887 0.394 RESID 38 (S): CA 57.494 57.494 57.098 0.396 RESID 38 (S): CB 63.795 63.795 64.097 -0.302 RESID 38 (S): H 8.808 8.808 8.581 0.227 RESID 39 (G): N 113.547 113.547 110.102 3.445 RESID 39 (G): C 173.690 173.690 173.334 0.356 RESID 39 (G): CA 44.463 44.463 45.756 -1.293 RESID 39 (G): H 8.564 8.564 7.603 0.961 RESID 40 (H): N 121.529 121.529 124.712 -3.183 RESID 40 (H): C 175.794 175.794 175.227 0.567 RESID 40 (H): CA 55.796 55.796 57.578 -1.782 RESID 40 (H): CB 26.887 26.887 30.774 -3.887 RESID 40 (H): H 9.071 9.071 8.615 0.456 RESID 41 (V): N 115.423 115.423 126.561 -11.138 RESID 41 (V): C 176.247 176.247 175.739 0.508 RESID 41 (V): CA 62.424 62.424 62.905 -0.481 RESID 41 (V): CB 31.201 31.201 33.819 -2.618 RESID 41 (V): H 8.201 8.201 7.996 0.205 RESID 42 (I): N 120.213 120.213 119.883 0.330 RESID 42 (I): CA 58.655 58.655 58.419 0.236 RESID 42 (I): CB 39.579 39.579 38.187 1.392 RESID 42 (I): H 7.305 7.305 7.583 -0.278 RESID 43 (P): C 177.076 177.076 177.129 -0.053 RESID 43 (P): CA 62.446 62.446 63.127 -0.681 RESID 43 (P): CB 32.486 32.486 32.181 0.305 RESID 44 (S): N 116.530 116.530 116.338 0.192 RESID 44 (S): C 173.398 173.398 173.900 -0.502 RESID 44 (S): CA 57.636 57.636 59.664 -2.028 RESID 44 (S): CB 63.032 63.032 63.602 -0.570 RESID 44 (S): H 8.436 8.436 8.566 -0.130 RESID 45 (L): N 127.441 127.441 123.503 3.938 RESID 45 (L): C 178.103 178.103 177.134 0.969 RESID 45 (L): CA 52.534 52.534 53.452 -0.918 RESID 45 (L): CB 42.737 42.737 45.021 -2.284 RESID 45 (L): H 9.947 9.947 8.156 1.791 RESID 46 (T): N 114.571 114.571 111.692 2.879 RESID 46 (T): C 175.217 175.217 175.630 -0.413 RESID 46 (T): CA 60.441 60.441 60.006 0.435 RESID 46 (T): CB 71.156 71.156 71.568 -0.412 RESID 46 (T): H 9.328 9.328 8.932 0.396 RESID 47 (K): N 120.404 120.404 121.534 -1.130 RESID 47 (K): C 179.434 179.434 178.563 0.871 RESID 47 (K): CA 59.340 59.340 60.261 -0.921 RESID 47 (K): CB 30.960 30.960 32.263 -1.303 RESID 47 (K): H 8.690 8.690 8.723 -0.033 RESID 48 (Q): N 119.487 119.487 117.432 2.055 RESID 48 (Q): C 178.691 178.691 178.351 0.340 RESID 48 (Q): CA 58.356 58.356 59.039 -0.683 RESID 48 (Q): CB 27.365 27.365 28.439 -1.074 RESID 48 (Q): H 8.082 8.082 8.420 -0.338 RESID 49 (D): N 122.541 122.541 120.929 1.612 RESID 49 (D): C 175.759 175.759 178.545 -2.786 RESID 49 (D): CA 57.516 57.516 57.067 0.449 RESID 49 (D): CB 41.147 41.147 40.557 0.590 RESID 49 (D): H 7.743 7.743 7.927 -0.184 RESID 50 (L): N 113.803 113.803 119.345 -5.542 RESID 50 (L): C 178.243 178.243 179.659 -1.416 RESID 50 (L): CA 56.063 56.063 57.502 -1.439 RESID 50 (L): CB 41.162 41.162 41.806 -0.645 RESID 50 (L): H 7.307 7.307 8.288 -0.981 RESID 51 (A): N 120.417 120.417 122.582 -2.165 RESID 51 (A): C 178.660 178.660 178.172 0.488 RESID 51 (A): CA 53.718 53.718 54.493 -0.775 RESID 51 (A): CB 18.193 18.193 19.369 -1.176 RESID 51 (A): H 7.677 7.677 7.821 -0.144 RESID 52 (L): N 116.642 116.642 118.500 -1.858 RESID 52 (L): CA 51.307 51.307 52.190 -0.883 RESID 52 (L): CB 42.099 42.099 42.422 -0.323 RESID 52 (L): H 6.992 6.992 7.928 -0.936 RESID 53 (P): C 177.594 177.594 177.836 -0.242 RESID 53 (P): CA 65.466 65.466 65.043 0.423 RESID 53 (P): CB 31.761 31.761 31.842 -0.081 RESID 54 (H): N 112.752 112.752 111.526 1.226 RESID 54 (H): C 175.187 175.187 174.620 0.567 RESID 54 (H): CA 57.695 57.695 57.085 0.610 RESID 54 (H): CB 28.716 28.716 28.165 0.551 RESID 54 (H): H 8.274 8.274 8.601 -0.327 RESID 55 (M): N 116.326 116.326 117.819 -1.493 RESID 55 (M): C 175.522 175.522 175.898 -0.376 RESID 55 (M): CA 53.185 53.185 54.342 -1.157 RESID 55 (M): CB 32.240 32.240 32.626 -0.386 RESID 55 (M): H 7.254 7.254 7.342 -0.088 RESID 56 (S): N 116.685 116.685 116.619 0.066 RESID 56 (S): CA 54.269 54.269 54.420 -0.151 RESID 56 (S): CB 63.227 63.227 64.471 -1.244 RESID 56 (S): H 7.038 7.038 7.537 -0.499 RESID 57 (P): C 178.714 178.714 177.897 0.817 RESID 57 (P): CA 64.333 64.333 65.269 -0.936 RESID 57 (P): CB 31.044 31.044 31.940 -0.896 RESID 58 (T): N 115.440 115.440 108.777 6.663 RESID 58 (T): C 175.811 175.811 175.107 0.704 RESID 58 (T): CA 65.411 65.411 64.357 1.054 RESID 58 (T): CB 68.208 68.208 68.318 -0.110 RESID 58 (T): H 7.560 7.560 7.753 -0.193 RESID 59 (I): N 122.823 122.823 119.017 3.806 RESID 59 (I): C 176.672 176.672 177.859 -1.187 RESID 59 (I): CA 64.230 64.230 62.554 1.676 RESID 59 (I): CB 37.283 37.283 39.044 -1.761 RESID 59 (I): H 7.182 7.182 7.545 -0.363 RESID 60 (L): N 113.853 113.853 120.887 -7.034 RESID 60 (L): C 179.288 179.288 178.120 1.168 RESID 60 (L): CA 56.589 56.589 58.247 -1.658 RESID 60 (L): CB 40.734 40.734 41.982 -1.248 RESID 60 (L): H 7.894 7.894 8.343 -0.449 RESID 61 (T): N 107.267 107.267 105.653 1.614 RESID 61 (T): C 173.987 173.987 174.415 -0.428 RESID 61 (T): CA 61.516 61.516 61.711 -0.195 RESID 61 (T): CB 69.919 69.919 69.056 0.862 RESID 61 (T): H 7.427 7.427 7.930 -0.503 RESID 62 (N): N 121.377 121.377 120.642 0.735 RESID 62 (N): CA 49.977 49.977 50.733 -0.756 RESID 62 (N): CB 39.885 39.885 41.637 -1.752 RESID 62 (N): H 7.368 7.368 7.786 -0.418 RESID 63 (P): C 176.868 176.868 178.133 -1.265 RESID 63 (P): CA 64.130 64.130 64.531 -0.401 RESID 63 (P): CB 32.275 32.275 32.342 -0.066 RESID 64 (C): N 113.208 113.208 113.570 -0.362 RESID 64 (C): C 170.205 170.205 174.737 -4.532 RESID 64 (C): CA 56.943 56.943 59.602 -2.659 RESID 64 (C): CB 26.242 26.242 26.393 -0.151 RESID 64 (C): H 7.072 7.072 7.875 -0.803 RESID 65 (H): N 108.987 108.987 117.415 -8.428 RESID 65 (H): C 174.303 174.303 173.919 0.384 RESID 65 (H): CA 56.141 56.141 57.414 -1.273 RESID 65 (H): CB 28.565 28.565 30.182 -1.617 RESID 65 (H): H 6.651 6.651 7.295 -0.644 RESID 66 (F): N 116.823 116.823 120.440 -3.617 RESID 66 (F): C 174.308 174.308 173.854 0.454 RESID 66 (F): CA 56.990 56.990 57.246 -0.256 RESID 66 (F): CB 41.535 41.535 41.352 0.183 RESID 66 (F): H 7.548 7.548 7.728 -0.180 RESID 67 (A): N 119.242 119.242 124.692 -5.450 RESID 67 (A): C 175.495 175.495 175.541 -0.046 RESID 67 (A): CA 50.842 50.842 50.964 -0.122 RESID 67 (A): CB 24.144 24.144 23.075 1.069 RESID 67 (A): H 8.646 8.646 9.233 -0.587 RESID 68 (K): N 118.338 118.338 123.530 -5.192 RESID 68 (K): C 176.011 176.011 175.662 0.349 RESID 68 (K): CA 54.557 54.557 54.636 -0.079 RESID 68 (K): CB 34.575 34.575 33.891 0.685 RESID 68 (K): H 8.373 8.373 8.567 -0.194 RESID 69 (I): N 126.321 126.321 127.572 -1.251 RESID 69 (I): C 176.711 176.711 176.600 0.111 RESID 69 (I): CA 61.581 61.581 62.100 -0.519 RESID 69 (I): CB 37.161 37.161 37.762 -0.601 RESID 69 (I): H 9.660 9.660 8.951 0.709 RESID 70 (T): N 118.154 118.154 118.571 -0.417 RESID 70 (T): C 175.076 175.076 174.296 0.780 RESID 70 (T): CA 60.883 60.883 61.688 -0.805 RESID 70 (T): CB 68.643 68.643 71.126 -2.483 RESID 70 (T): H 8.785 8.785 8.734 0.051 RESID 71 (K): N 122.877 122.877 119.873 3.004 RESID 71 (K): C 173.355 173.355 173.453 -0.098 RESID 71 (K): CA 56.459 56.459 56.694 -0.235 RESID 71 (K): CB 34.142 34.142 34.375 -0.233 RESID 71 (K): H 7.088 7.088 7.386 -0.298 RESID 72 (F): N 122.143 122.143 120.783 1.360 RESID 72 (F): C 175.071 175.071 174.462 0.609 RESID 72 (F): CA 57.980 57.980 55.617 2.363 RESID 72 (F): CB 39.359 39.359 40.625 -1.266 RESID 72 (F): H 8.530 8.530 8.029 0.501 RESID 73 (Y): N 123.208 123.208 119.656 3.552 RESID 73 (Y): C 176.295 176.295 175.574 0.721 RESID 73 (Y): CA 60.464 60.464 59.935 0.529 RESID 73 (Y): CB 39.634 39.634 39.855 -0.221 RESID 73 (Y): H 9.437 9.437 9.056 0.381 RESID 74 (N): N 113.786 113.786 114.689 -0.903 RESID 74 (N): C 172.652 172.652 172.813 -0.161 RESID 74 (N): CA 52.675 52.675 53.096 -0.421 RESID 74 (N): CB 39.801 39.801 41.710 -1.909 RESID 74 (N): H 7.993 7.993 7.895 0.098 RESID 75 (V): N 124.913 124.913 116.157 8.756 RESID 75 (V): C 175.179 175.179 174.452 0.727 RESID 75 (V): CA 61.422 61.422 59.946 1.476 RESID 75 (V): CB 33.185 33.185 35.128 -1.943 RESID 75 (V): H 7.721 7.721 8.510 -0.789 RESID 76 (C): N 125.698 125.698 122.263 3.435 RESID 76 (C): CA 57.694 57.694 58.921 -1.227 RESID 76 (C): CB 27.993 27.993 30.576 -2.583 RESID 76 (C): H 8.677 8.677 8.687 -0.010 RESID 78 (Y): N 109.730 109.730 110.555 -0.825 RESID 78 (Y): C 173.592 173.592 174.459 -0.867 RESID 78 (Y): CA 60.078 60.078 58.902 1.176 RESID 78 (Y): CB 35.627 35.627 35.878 -0.251 RESID 78 (Y): H 8.215 8.215 8.128 0.087 RESID 79 (K): N 119.181 119.181 117.709 1.472 RESID 79 (K): C 175.198 175.198 174.653 0.545 RESID 79 (K): CA 55.243 55.243 54.534 0.709 RESID 79 (K): CB 33.522 33.522 36.654 -3.132 RESID 79 (K): H 7.695 7.695 7.616 0.079 RESID 80 (V): N 118.700 118.700 119.373 -0.673 RESID 80 (V): C 172.953 172.953 173.380 -0.427 RESID 80 (V): CA 61.093 61.093 59.798 1.295 RESID 80 (V): CB 34.048 34.048 35.078 -1.030 RESID 80 (V): H 7.478 7.478 7.726 -0.248 RESID 81 (Y): N 128.065 128.065 126.454 1.611 RESID 81 (Y): C 175.948 175.948 174.543 1.405 RESID 81 (Y): CA 57.836 57.836 56.030 1.806 RESID 81 (Y): CB 37.594 37.594 40.401 -2.807 RESID 81 (Y): H 8.851 8.851 8.844 0.007 RESID 82 (A): N 130.227 130.227 125.263 4.964 RESID 82 (A): C 174.291 174.291 175.476 -1.185 RESID 82 (A): CA 51.702 51.702 51.201 0.501 RESID 82 (A): CB 24.004 24.004 22.903 1.101 RESID 82 (A): H 9.673 9.673 9.554 0.119 RESID 83 (S): N 112.455 112.455 113.609 -1.154 RESID 83 (S): C 175.055 175.055 173.689 1.366 RESID 83 (S): CA 56.656 56.656 57.480 -0.824 RESID 83 (S): CB 65.405 65.405 65.945 -0.540 RESID 83 (S): H 8.975 8.975 8.822 0.153 RESID 84 (I): N 115.288 115.288 118.402 -3.114 RESID 84 (I): C 173.569 173.569 174.022 -0.453 RESID 84 (I): CA 57.822 57.822 58.619 -0.797 RESID 84 (I): CB 41.310 41.310 42.761 -1.451 RESID 84 (I): H 8.657 8.657 9.238 -0.581 RESID 85 (R): N 116.138 116.138 117.946 -1.808 RESID 85 (R): C 174.594 174.594 174.343 0.251 RESID 85 (R): CA 52.721 52.721 54.851 -2.130 RESID 85 (R): CB 33.188 33.188 34.245 -1.057 RESID 85 (R): H 9.306 9.306 8.860 0.446 RESID 86 (D): N 121.622 121.622 118.685 2.937 RESID 86 (D): C 175.804 175.804 176.072 -0.268 RESID 86 (D): CA 51.666 51.666 52.701 -1.035 RESID 86 (D): CB 38.969 38.969 41.752 -2.783 RESID 86 (D): H 7.506 7.506 8.034 -0.528 RESID 87 (S): N 109.487 109.487 115.906 -6.419 RESID 87 (S): C 174.343 174.343 175.193 -0.850 RESID 87 (S): CA 59.775 59.775 60.657 -0.882 RESID 87 (S): CB 62.824 62.824 63.547 -0.723 RESID 87 (S): H 6.452 6.452 8.610 -2.158 RESID 88 (S): N 117.714 117.714 116.486 1.228 RESID 88 (S): C 172.322 172.322 174.032 -1.710 RESID 88 (S): CA 60.625 60.625 58.586 2.039 RESID 88 (S): CB 66.392 66.392 63.902 2.490 RESID 88 (S): H 8.852 8.852 8.166 0.686 RESID 89 (H): N 121.987 121.987 119.596 2.391 RESID 89 (H): C 173.253 173.253 174.377 -1.124 RESID 89 (H): CA 55.530 55.530 54.533 0.996 RESID 89 (H): CB 36.622 36.622 31.968 4.654 RESID 89 (H): H 9.568 9.568 8.311 1.257 RESID 90 (Q): N 112.816 112.816 117.262 -4.446 RESID 90 (Q): C 175.640 175.640 174.622 1.018 RESID 90 (Q): CA 53.060 53.060 55.212 -2.152 RESID 90 (Q): CB 32.977 32.977 31.494 1.483 RESID 90 (Q): H 7.942 7.942 8.674 -0.732 RESID 91 (I): N 119.354 119.354 118.183 1.171 RESID 91 (I): C 172.309 172.309 173.335 -1.026 RESID 91 (I): CA 61.019 61.019 60.623 0.396 RESID 91 (I): CB 41.077 41.077 42.049 -0.972 RESID 91 (I): H 8.937 8.937 8.806 0.131 RESID 92 (L): N 125.414 125.414 128.014 -2.600 RESID 92 (L): C 175.848 175.848 175.434 0.414 RESID 92 (L): CA 55.084 55.084 55.696 -0.612 RESID 92 (L): CB 40.637 40.637 42.251 -1.614 RESID 92 (L): H 7.192 7.192 8.654 -1.462 RESID 93 (V): N 116.666 116.666 121.597 -4.931 RESID 93 (V): C 173.013 173.013 173.586 -0.573 RESID 93 (V): CA 58.637 58.637 59.574 -0.937 RESID 93 (V): CB 35.844 35.844 35.630 0.214 RESID 93 (V): H 9.225 9.225 9.443 -0.218 RESID 94 (E): N 124.248 124.248 124.359 -0.111 RESID 94 (E): CA 53.418 53.418 53.781 -0.362 RESID 94 (E): CB 32.133 32.133 32.889 -0.756 RESID 94 (E): H 8.549 8.549 8.914 -0.365 RESID 95 (F): C 175.472 175.472 176.154 -0.682 RESID 95 (F): CA 56.710 56.710 56.502 0.208 RESID 95 (F): CB 38.774 38.774 41.260 -2.486 RESID 96 (S): N 119.651 119.651 119.145 0.506 RESID 96 (S): C 173.024 173.024 175.665 -2.641 RESID 96 (S): CA 57.233 57.233 57.126 0.108 RESID 96 (S): CB 65.249 65.249 65.415 -0.166 RESID 96 (S): H 8.203 8.203 8.830 -0.627 RESID 97 (Q): N 120.894 120.894 122.715 -1.821 RESID 97 (Q): C 179.424 179.424 177.742 1.682 RESID 97 (Q): CA 58.799 58.799 60.033 -1.234 RESID 97 (Q): CB 26.863 26.863 28.342 -1.479 RESID 97 (Q): H 8.949 8.949 8.942 0.007 RESID 98 (E): N 121.467 121.467 119.751 1.716 RESID 98 (E): C 177.401 177.401 177.940 -0.539 RESID 98 (E): CA 59.056 59.056 59.533 -0.477 RESID 98 (E): CB 28.654 28.654 29.256 -0.602 RESID 98 (E): H 8.759 8.759 8.270 0.489 RESID 99 (C): N 122.363 122.363 119.045 3.318 RESID 99 (C): C 178.667 178.667 177.263 1.404 RESID 99 (C): CA 61.683 61.683 63.080 -1.397 RESID 99 (C): CB 27.002 27.002 26.485 0.517 RESID 99 (C): H 8.194 8.194 7.904 0.290 RESID 100 (V): N 120.067 120.067 120.137 -0.070 RESID 100 (V): C 178.191 178.191 178.072 0.119 RESID 100 (V): CA 66.503 66.503 66.905 -0.402 RESID 100 (V): CB 31.299 31.299 31.581 -0.282 RESID 100 (V): H 8.584 8.584 8.281 0.303 RESID 101 (S): N 117.155 117.155 116.521 0.634 RESID 101 (S): C 177.930 177.930 176.748 1.182 RESID 101 (S): CA 61.182 61.182 61.959 -0.777 RESID 101 (S): CB 62.112 62.112 63.064 -0.952 RESID 101 (S): H 8.685 8.685 8.622 0.063 RESID 102 (N): N 120.931 120.931 120.458 0.473 RESID 102 (N): C 178.047 178.047 177.490 0.557 RESID 102 (N): CA 56.108 56.108 55.916 0.192 RESID 102 (N): CB 37.456 37.456 38.149 -0.693 RESID 102 (N): H 8.638 8.638 8.048 0.590 RESID 103 (F): N 124.907 124.907 122.115 2.792 RESID 103 (F): C 177.886 177.886 177.710 0.176 RESID 103 (F): CA 61.734 61.734 61.561 0.173 RESID 103 (F): CB 38.976 38.976 39.247 -0.271 RESID 103 (F): H 8.495 8.495 8.773 -0.278 RESID 104 (E): N 120.930 120.930 119.712 1.218 RESID 104 (E): C 180.036 180.036 179.332 0.704 RESID 104 (E): CA 59.070 59.070 59.049 0.021 RESID 104 (E): CB 28.323 28.323 29.719 -1.396 RESID 104 (E): H 8.614 8.614 8.491 0.123 RESID 105 (R): N 119.201 119.201 117.878 1.323 RESID 105 (R): C 178.097 178.097 178.247 -0.150 RESID 105 (R): CA 58.179 58.179 58.957 -0.778 RESID 105 (R): CB 29.305 29.305 30.389 -1.084 RESID 105 (R): H 7.976 7.976 8.065 -0.089 RESID 106 (T): N 114.725 114.725 108.544 6.181 RESID 106 (T): C 175.323 175.323 175.650 -0.327 RESID 106 (T): CA 65.164 65.164 64.150 1.014 RESID 106 (T): CB 68.964 68.964 69.311 -0.347 RESID 106 (T): H 7.744 7.744 7.472 0.272 RESID 107 (H): N 116.911 116.911 117.818 -0.907 RESID 107 (H): C 174.769 174.769 174.317 0.452 RESID 107 (H): CA 56.636 56.636 56.996 -0.360 RESID 107 (H): CB 29.833 29.833 30.649 -0.816 RESID 107 (H): H 8.033 8.033 7.711 0.322 RESID 108 (N): N 118.204 118.204 117.072 1.132 RESID 108 (N): C 173.328 173.328 174.160 -0.832 RESID 108 (N): CA 53.859 53.859 54.626 -0.767 RESID 108 (N): CB 36.623 36.623 36.199 0.424 RESID 108 (N): H 8.135 8.135 8.312 -0.177 RESID 109 (C): N 111.643 111.643 112.200 -0.557 RESID 109 (C): C 171.934 171.934 173.425 -1.491 RESID 109 (C): CA 55.233 55.233 56.107 -0.874 RESID 109 (C): CB 29.518 29.518 31.287 -1.769 RESID 109 (C): H 7.493 7.493 7.341 0.152 RESID 110 (R): N 117.680 117.680 120.564 -2.884 RESID 110 (R): C 179.018 179.018 177.918 1.100 RESID 110 (R): CA 54.914 54.914 55.543 -0.629 RESID 110 (R): CB 30.252 30.252 30.802 -0.550 RESID 110 (R): H 8.271 8.271 8.600 -0.329 RESID 111 (I): N 124.684 124.684 122.834 1.850 RESID 111 (I): CA 63.115 63.115 62.929 0.186 RESID 111 (I): CB 37.530 37.530 37.693 -0.163 RESID 111 (I): H 9.551 9.551 8.659 0.892 RESID 112 (T): N 106.975 106.975 109.656 -2.681 RESID 112 (T): C 175.160 175.160 174.209 0.951 RESID 112 (T): CA 60.029 60.029 62.473 -2.444 RESID 112 (T): CB 67.949 67.949 67.856 0.093 RESID 112 (T): H 6.484 6.484 7.689 -1.205 RESID 113 (S): N 118.281 118.281 116.844 1.437 RESID 113 (S): C 173.813 173.813 174.199 -0.386 RESID 113 (S): CA 58.470 58.470 57.947 0.523 RESID 113 (S): CB 62.730 62.730 64.515 -1.785 RESID 113 (S): H 7.446 7.446 7.359 0.087 RESID 114 (E): N 121.273 121.273 116.433 4.840 RESID 114 (E): CA 56.911 56.911 57.684 -0.773 RESID 114 (E): CB 27.463 27.463 28.038 -0.575 RESID 114 (E): H 8.350 8.350 8.898 -0.548 RESID 115 (T): N 109.184 109.184 107.501 1.683 RESID 115 (T): C 177.031 177.031 174.843 2.188 RESID 115 (T): CA 61.908 61.908 62.844 -0.936 RESID 115 (T): CB 69.072 69.072 69.118 -0.046 RESID 115 (T): H 7.689 7.689 8.196 -0.507 RESID 116 (T): N 115.339 115.339 115.855 -0.516 RESID 116 (T): C 175.023 175.023 175.270 -0.247 RESID 116 (T): CA 63.834 63.834 66.113 -2.279 RESID 116 (T): CB 68.130 68.130 68.937 -0.807 RESID 116 (T): H 7.979 7.979 7.948 0.031 RESID 117 (N): N 118.558 118.558 118.309 0.249 RESID 117 (N): C 174.413 174.413 174.344 0.069 RESID 117 (N): CA 53.549 53.549 52.670 0.879 RESID 117 (N): CB 37.548 37.548 37.637 -0.089 RESID 117 (N): H 8.295 8.295 8.685 -0.390 RESID 118 (C): N 116.611 116.611 117.442 -0.831 RESID 118 (C): C 174.430 174.430 173.331 1.099 RESID 118 (C): CA 58.206 58.206 57.530 0.676 RESID 118 (C): CB 28.866 28.866 31.911 -3.045 RESID 118 (C): H 7.548 7.548 7.512 0.036 RESID 119 (L): N 125.613 125.613 119.688 5.925 RESID 119 (L): C 174.612 174.612 175.387 -0.775 RESID 119 (L): CA 54.869 54.869 53.522 1.347 RESID 119 (L): CB 42.394 42.394 44.953 -2.559 RESID 119 (L): H 8.840 8.840 8.872 -0.032 RESID 120 (M): N 128.079 128.079 121.797 6.282 RESID 120 (M): C 174.384 174.384 174.254 0.130 RESID 120 (M): CA 53.292 53.292 53.796 -0.504 RESID 120 (M): H 9.274 9.274 8.769 0.505 RESID 121 (I): N 120.093 120.093 128.141 -8.048 RESID 121 (I): C 176.479 176.479 175.112 1.367 RESID 121 (I): CA 55.536 55.536 58.475 -2.939 RESID 121 (I): CB 36.335 36.335 37.219 -0.884 RESID 121 (I): H 8.527 8.527 9.105 -0.578 RESID 122 (I): N 119.127 119.127 128.138 -9.011 RESID 122 (I): C 174.904 174.904 175.188 -0.284 RESID 122 (I): CA 57.790 57.790 60.178 -2.388 RESID 122 (I): CB 41.605 41.605 40.537 1.068 RESID 122 (I): H 8.913 8.913 8.891 0.022 RESID 123 (G): N 106.647 106.647 111.306 -4.659 RESID 123 (G): C 170.571 170.571 172.319 -1.748 RESID 123 (G): CA 43.698 43.698 44.305 -0.607 RESID 123 (G): H 8.373 8.373 8.966 -0.593 RESID 124 (D): N 119.021 119.021 120.108 -1.087 RESID 124 (D): C 174.481 174.481 174.298 0.183 RESID 124 (D): CA 53.993 53.993 55.428 -1.435 RESID 124 (D): CB 39.163 39.163 40.423 -1.260 RESID 124 (D): H 7.712 7.712 8.393 -0.681 RESID 125 (A): N 122.997 122.997 123.192 -0.195 RESID 125 (A): C 175.798 175.798 175.018 0.780 RESID 125 (A): CA 49.258 49.258 50.513 -1.255 RESID 125 (A): CB 23.466 23.466 23.500 -0.034 RESID 125 (A): H 8.502 8.502 7.889 0.613 RESID 126 (D): N 121.643 121.643 119.162 2.481 RESID 126 (D): C 174.129 174.129 173.986 0.143 RESID 126 (D): CA 51.984 51.984 52.418 -0.434 RESID 126 (D): CB 43.380 43.380 44.775 -1.395 RESID 126 (D): H 8.656 8.656 8.967 -0.311 RESID 127 (L): N 124.869 124.869 121.447 3.422 RESID 127 (L): C 175.007 175.007 175.616 -0.609 RESID 127 (L): CA 53.944 53.944 53.996 -0.052 RESID 127 (L): CB 43.759 43.759 44.649 -0.890 RESID 127 (L): H 8.886 8.886 8.403 0.483 RESID 128 (V): N 122.817 122.817 118.721 4.096 RESID 128 (V): C 173.242 173.242 174.201 -0.959 RESID 128 (V): CA 58.875 58.875 58.705 0.170 RESID 128 (V): CB 34.062 34.062 35.526 -1.464 RESID 128 (V): H 8.737 8.737 9.108 -0.371 RESID 129 (Y): N 120.375 120.375 117.062 3.313 RESID 129 (Y): C 176.280 176.280 174.688 1.592 RESID 129 (Y): CA 57.265 57.265 55.286 1.979 RESID 129 (Y): CB 38.931 38.931 39.937 -1.006 RESID 129 (Y): H 8.585 8.585 7.923 0.662 RESID 130 (V): N 121.466 121.466 124.268 -2.802 RESID 130 (V): C 174.139 174.139 175.067 -0.928 RESID 130 (V): CA 59.324 59.324 60.773 -1.449 RESID 130 (V): CB 34.193 34.193 35.697 -1.504 RESID 130 (V): H 8.851 8.851 8.971 -0.120 RESID 131 (T): N 113.648 113.648 116.538 -2.890 RESID 131 (T): C 175.861 175.861 175.538 0.323 RESID 131 (T): CA 59.748 59.748 59.912 -0.164 RESID 131 (T): CB 70.864 70.864 70.843 0.021 RESID 131 (T): H 7.768 7.768 8.218 -0.450 RESID 132 (N): N 119.407 119.407 120.385 -0.978 RESID 132 (N): CA 56.643 56.643 57.214 -0.571 RESID 132 (N): CB 38.269 38.269 38.414 -0.145 RESID 132 (N): H 8.518 8.518 8.667 -0.149 RESID 133 (S): C 176.763 176.763 176.443 0.320 RESID 133 (S): CA 61.287 61.287 60.834 0.453 RESID 134 (R): N 124.193 124.193 123.403 0.790 RESID 134 (R): C 178.393 178.393 178.089 0.304 RESID 134 (R): CA 57.034 57.034 57.867 -0.833 RESID 134 (R): CB 29.051 29.051 29.640 -0.589 RESID 134 (R): H 7.333 7.333 7.542 -0.209 RESID 135 (A): N 124.165 124.165 121.889 2.276 RESID 135 (A): C 180.063 180.063 179.614 0.449 RESID 135 (A): CA 55.239 55.239 54.921 0.318 RESID 135 (A): CB 16.063 16.063 18.426 -2.363 RESID 135 (A): H 8.656 8.656 8.331 0.325 RESID 136 (M): N 117.770 117.770 117.495 0.275 RESID 136 (M): C 178.837 178.837 178.240 0.597 RESID 136 (M): CA 58.214 58.214 59.191 -0.977 RESID 136 (M): CB 31.493 31.493 32.747 -1.254 RESID 136 (M): H 8.211 8.211 8.302 -0.091 RESID 137 (S): N 114.607 114.607 114.277 0.330 RESID 137 (S): C 176.196 176.196 176.781 -0.585 RESID 137 (S): CA 60.589 60.589 60.675 -0.086 RESID 137 (S): CB 62.236 62.236 63.336 -1.100 RESID 137 (S): H 8.021 8.021 7.896 0.125 RESID 138 (H): N 120.793 120.793 120.924 -0.131 RESID 138 (H): C 174.530 174.530 175.619 -1.089 RESID 138 (H): CA 58.296 58.296 56.743 1.553 RESID 138 (H): CB 29.593 29.593 30.839 -1.246 RESID 138 (H): H 8.462 8.462 8.059 0.403 RESID 139 (F): N 114.046 114.046 114.267 -0.221 RESID 139 (F): C 173.540 173.540 175.634 -2.094 RESID 139 (F): CA 58.722 58.722 58.813 -0.091 RESID 139 (F): CB 38.583 38.583 39.350 -0.767 RESID 139 (F): H 7.466 7.466 7.906 -0.440 RESID 140 (K): N 110.734 110.734 115.490 -4.756 RESID 140 (K): C 175.951 175.951 175.259 0.692 RESID 140 (K): CA 56.106 56.106 56.872 -0.766 RESID 140 (K): CB 27.887 27.887 29.424 -1.538 RESID 140 (K): H 7.141 7.141 8.114 -0.973 RESID 141 (I): N 114.716 114.716 118.509 -3.793 RESID 141 (I): C 173.514 173.514 173.854 -0.340 RESID 141 (I): CA 58.801 58.801 60.018 -1.217 RESID 141 (I): CB 41.595 41.595 40.060 1.535 RESID 141 (I): H 7.309 7.309 7.711 -0.402 RESID 142 (S): N 115.031 115.031 121.531 -6.500 RESID 142 (S): C 176.437 176.437 175.488 0.949 RESID 142 (S): CA 55.685 55.685 58.591 -2.906 RESID 142 (S): CB 62.911 62.911 63.814 -0.903 RESID 142 (S): H 7.814 7.814 8.314 -0.500 RESID 143 (L): N 127.405 127.405 127.540 -0.135 RESID 143 (L): C 178.496 178.496 178.697 -0.201 RESID 143 (L): CA 56.183 56.183 56.573 -0.390 RESID 143 (L): CB 40.186 40.186 41.794 -1.608 RESID 143 (L): H 8.735 8.735 9.251 -0.516 RESID 144 (S): N 114.479 114.479 114.838 -0.359 RESID 144 (S): CA 60.242 60.242 60.804 -0.562 RESID 144 (S): CB 61.694 61.694 62.931 -1.237 RESID 144 (S): H 8.140 8.140 7.955 0.185 RESID 145 (N): N 117.299 117.299 118.846 -1.547 RESID 145 (N): C 175.940 175.940 175.702 0.238 RESID 145 (N): CA 54.269 54.269 54.572 -0.303 RESID 145 (N): CB 38.284 38.284 39.312 -1.028 RESID 145 (N): H 7.735 7.735 7.721 0.014 RESID 146 (I): N 112.479 112.479 111.790 0.689 RESID 146 (I): C 174.155 174.155 174.384 -0.229 RESID 146 (I): CA 60.838 60.838 60.564 0.274 RESID 146 (I): CB 39.123 39.123 38.831 0.291 RESID 146 (I): H 7.489 7.489 7.365 0.124 RESID 147 (S): N 114.961 114.961 114.679 0.282 RESID 147 (S): CA 56.770 56.770 56.824 -0.054 RESID 147 (S): CB 64.077 64.077 64.800 -0.723 RESID 147 (S): H 7.794 7.794 7.473 0.321 RESID 148 (S): C 174.292 174.292 175.003 -0.711 RESID 148 (S): CA 58.192 58.192 58.986 -0.794 RESID 148 (S): CB 62.840 62.840 63.153 -0.313 RESID 149 (K): N 122.096 122.096 121.679 0.417 RESID 149 (K): CA 54.607 54.607 55.191 -0.584 RESID 149 (K): CB 33.707 33.707 34.661 -0.954 RESID 149 (K): H 8.049 8.049 7.494 0.555 RESID 150 (E): N 120.070 120.070 118.418 1.652 RESID 150 (E): C 174.162 174.162 175.185 -1.023 RESID 150 (E): CA 56.703 56.703 55.834 0.869 RESID 150 (E): CB 29.037 29.037 29.564 -0.527 RESID 150 (E): H 8.613 8.613 8.699 -0.086 RESID 151 (I): N 118.006 118.006 114.361 3.645 RESID 151 (I): C 175.069 175.069 173.905 1.164 RESID 151 (I): CA 59.088 59.088 59.527 -0.439 RESID 151 (I): CB 39.773 39.773 42.034 -2.261 RESID 151 (I): H 6.873 6.873 7.479 -0.606 RESID 152 (V): N 117.278 117.278 119.576 -2.298 RESID 152 (V): CA 56.340 56.340 58.516 -2.176 RESID 152 (V): CB 33.340 33.340 36.163 -2.823 RESID 152 (V): H 8.401 8.401 8.892 -0.491 RESID 153 (P): C 175.090 175.090 175.540 -0.450 RESID 153 (P): CA 60.885 60.885 62.532 -1.647 RESID 153 (P): CB 31.113 31.113 32.503 -1.390 RESID 154 (V): N 124.951 124.951 120.476 4.475 RESID 154 (V): C 174.325 174.325 174.544 -0.219 RESID 154 (V): CA 59.700 59.700 60.452 -0.752 RESID 154 (V): CB 35.364 35.364 36.682 -1.318 RESID 154 (V): H 9.206 9.206 8.870 0.336 RESID 155 (L): N 122.272 122.272 127.150 -4.878 RESID 155 (L): C 174.865 174.865 174.450 0.415 RESID 155 (L): CA 52.543 52.543 53.760 -1.217 RESID 155 (L): CB 43.016 43.016 43.519 -0.503 RESID 155 (L): H 7.818 7.818 9.022 -1.204 RESID 156 (N): N 126.663 126.663 126.121 0.542 RESID 156 (N): C 174.956 174.956 174.231 0.725 RESID 156 (N): CA 51.381 51.381 51.727 -0.346 RESID 156 (N): CB 38.588 38.588 39.636 -1.048 RESID 156 (N): H 9.256 9.256 9.165 0.091 RESID 157 (V): N 126.547 126.547 126.214 0.333 RESID 157 (V): C 174.990 174.990 174.760 0.230 RESID 157 (V): CA 62.737 62.737 61.629 1.108 RESID 157 (V): CB 33.901 33.901 33.953 -0.052 RESID 157 (V): H 8.730 8.730 8.773 -0.043 RESID 158 (N): N 122.925 122.925 123.736 -0.811 RESID 158 (N): C 174.151 174.151 175.154 -1.003 RESID 158 (N): CA 53.155 53.155 53.446 -0.291 RESID 158 (N): CB 40.955 40.955 40.712 0.242 RESID 158 (N): H 8.086 8.086 8.823 -0.737 RESID 159 (Q): N 118.639 118.639 117.457 1.182 RESID 159 (Q): C 174.146 174.146 173.633 0.513 RESID 159 (Q): CA 54.960 54.960 54.988 -0.028 RESID 159 (Q): CB 33.259 33.259 33.410 -0.151 RESID 159 (Q): H 8.013 8.013 7.661 0.352 RESID 160 (A): N 121.359 121.359 124.063 -2.704 RESID 160 (A): C 176.623 176.623 175.513 1.110 RESID 160 (A): CA 51.336 51.336 51.751 -0.415 RESID 160 (A): CB 20.748 20.748 22.525 -1.777 RESID 160 (A): H 8.277 8.277 8.439 -0.162 RESID 161 (T): N 115.028 115.028 112.538 2.490 RESID 161 (T): CA 59.988 59.988 60.433 -0.445 RESID 161 (T): CB 69.766 69.766 72.219 -2.453 RESID 161 (T): H 9.101 9.101 8.742 0.359 RESID 162 (I): C 175.079 175.079 174.959 0.120 RESID 162 (I): CA 62.025 62.025 60.400 1.625 RESID 162 (I): CB 39.360 39.360 40.236 -0.876 RESID 163 (F): N 128.730 128.730 124.179 4.551 RESID 163 (F): CA 59.063 59.063 56.695 2.368 RESID 163 (F): CB 39.535 39.535 43.617 -4.082 RESID 163 (F): H 9.310 9.310 8.952 0.358 RESID 165 (I): C 175.305 175.305 176.098 -0.793 RESID 165 (I): CA 60.713 60.713 62.407 -1.694 RESID 165 (I): CB 38.555 38.555 39.288 -0.733 RESID 166 (D): N 124.971 124.971 116.947 8.024 RESID 166 (D): C 175.583 175.583 174.319 1.264 RESID 166 (D): CA 53.988 53.988 53.342 0.646 RESID 166 (D): CB 41.109 41.109 44.022 -2.913 RESID 166 (D): H 8.400 8.400 7.969 0.431 RESID 167 (Q): N 122.323 122.323 120.958 1.365 RESID 167 (Q): C 175.699 175.699 175.428 0.271 RESID 167 (Q): CA 55.012 55.012 55.938 -0.926 RESID 167 (Q): CB 28.830 28.830 30.093 -1.263 RESID 167 (Q): H 8.379 8.379 8.435 -0.056 RESID 168 (V): N 122.545 122.545 126.246 -3.701 RESID 168 (V): C 176.586 176.586 175.422 1.164 RESID 168 (V): CA 62.315 62.315 61.243 1.072 RESID 168 (V): CB 31.976 31.976 33.844 -1.868 RESID 168 (V): H 8.097 8.097 8.740 -0.643 RESID 169 (G): N 112.864 112.864 111.456 1.408 RESID 169 (G): CA 44.508 44.508 44.067 0.441 RESID 169 (G): H 8.349 8.349 8.339 0.010 RESID 171 (L): C 177.338 177.338 176.371 0.967 RESID 171 (L): CA 54.598 54.598 54.774 -0.176 RESID 171 (L): CB 40.893 40.893 42.979 -2.086 RESID 172 (S): N 117.418 117.418 122.234 -4.816 RESID 172 (S): C 172.759 172.759 174.900 -2.141 RESID 172 (S): CA 57.862 57.862 58.175 -0.313 RESID 172 (S): CB 63.116 63.116 63.756 -0.640 RESID 172 (S): H 7.985 7.985 8.286 -0.301 RESID 173 (T): N 116.665 116.665 115.161 1.504 RESID 173 (T): C 173.571 173.571 173.797 -0.226 RESID 173 (T): CA 61.126 61.126 64.366 -3.240 RESID 173 (T): CB 69.260 69.260 68.764 0.496 RESID 173 (T): H 7.922 7.922 8.265 -0.343 RESID 174 (F): N 125.740 125.740 119.561 6.179 RESID 174 (F): CA 54.742 54.742 54.152 0.590 RESID 174 (F): CB 38.364 38.364 39.601 -1.237 RESID 174 (F): H 8.618 8.618 7.476 1.142 RESID 175 (P): C 178.235 178.235 177.221 1.014 RESID 175 (P): CA 61.555 61.555 62.443 -0.888 RESID 175 (P): CB 31.606 31.606 32.392 -0.786 RESID 176 (F): N 119.598 119.598 120.366 -0.768 RESID 176 (F): C 178.361 178.361 177.493 0.868 RESID 176 (F): CA 59.631 59.631 58.940 0.691 RESID 176 (F): CB 39.493 39.493 38.536 0.957 RESID 176 (F): H 9.179 9.179 8.738 0.441 RESID 177 (V): N 121.283 121.283 121.020 0.263 RESID 177 (V): C 174.922 174.922 176.407 -1.485 RESID 177 (V): CA 62.670 62.670 64.124 -1.454 RESID 177 (V): CB 31.437 31.437 31.419 0.018 RESID 177 (V): H 9.408 9.408 7.850 1.558 RESID 178 (Y): N 116.602 116.602 116.354 0.248 RESID 178 (Y): C 176.839 176.839 177.088 -0.249 RESID 178 (Y): CA 56.575 56.575 57.910 -1.335 RESID 178 (Y): CB 35.764 35.764 37.338 -1.574 RESID 178 (Y): H 6.166 6.166 7.388 -1.222 RESID 179 (K): N 118.114 118.114 119.926 -1.812 RESID 179 (K): C 176.384 176.384 176.515 -0.131 RESID 179 (K): CA 57.540 57.540 57.453 0.087 RESID 179 (K): CB 31.024 31.024 31.791 -0.767 RESID 179 (K): H 7.554 7.554 7.718 -0.164 RESID 180 (Y): N 117.346 117.346 117.014 0.332 RESID 180 (Y): C 174.479 174.479 174.739 -0.260 RESID 180 (Y): CA 57.407 57.407 57.457 -0.050 RESID 180 (Y): CB 38.020 38.020 38.319 -0.299 RESID 180 (Y): H 7.788 7.788 7.743 0.045 N HA C CA CB H RESID 14 (D): 0.988 ----- -0.763 -3.008 1.013 0.344 RESID 15 (S): 4.694 ----- 0.357 -0.903 -0.732 0.535 RESID 16 (V): 4.560 ----- -1.806 -2.509 -1.637 0.765 RESID 17 (F): 1.746 ----- 0.000 -0.252 0.265 0.178 RESID 18 (L): 2.271 ----- -2.836 0.109 1.003 0.538 RESID 19 (Q): 8.788 ----- ----- -0.317 2.705 1.468 RESID 20 (P): ----- ----- 1.062 -0.750 -2.771 ----- RESID 21 (W): 7.273 ----- -0.226 0.844 1.162 0.617 RESID 22 (I): 4.451 ----- -0.371 1.269 0.066 0.316 RESID 23 (K): 0.847 ----- -0.050 0.349 -0.912 1.399 RESID 24 (A): -0.596 ----- -0.445 -0.383 -0.872 0.494 RESID 25 (L): 0.591 ----- 1.926 0.351 -0.336 0.216 RESID 26 (I): 2.379 ----- 1.616 -1.314 -2.364 0.412 RESID 27 (E): 1.323 ----- 0.470 -0.144 -0.777 0.795 RESID 28 (D): 1.975 ----- 0.655 0.318 -0.912 0.519 RESID 29 (N): 1.533 ----- -0.182 1.504 0.823 -0.145 RESID 30 (S): 0.119 ----- -1.391 -1.358 -0.070 0.117 RESID 31 (E): -0.394 ----- 0.303 0.175 1.575 -0.017 RESID 32 (H): 0.167 ----- -0.932 -2.391 -0.022 0.170 RESID 33 (D): 2.719 ----- -1.916 -2.181 -0.535 -0.267 RESID 34 (Q): 2.732 ----- -1.030 -0.243 -2.475 0.122 RESID 35 (Y): -1.722 ----- 0.062 -1.662 -2.519 0.033 RESID 36 (H): -5.826 ----- ----- -3.403 -1.035 -0.318 RESID 37 (P): ----- ----- 0.196 -2.577 -0.558 ----- RESID 38 (S): 6.483 ----- 0.394 0.396 -0.302 0.227 RESID 39 (G): 3.445 ----- 0.356 -1.293 ----- 0.961 RESID 40 (H): -3.183 ----- 0.567 -1.782 -3.887 0.456 RESID 41 (V): -11.138 ----- 0.508 -0.481 -2.618 0.205 RESID 42 (I): 0.330 ----- ----- 0.236 1.392 -0.278 RESID 43 (P): ----- ----- -0.053 -0.681 0.305 ----- RESID 44 (S): 0.192 ----- -0.502 -2.028 -0.570 -0.130 RESID 45 (L): 3.938 ----- 0.969 -0.918 -2.284 1.791 RESID 46 (T): 2.879 ----- -0.413 0.435 -0.412 0.396 RESID 47 (K): -1.130 ----- 0.871 -0.921 -1.303 -0.033 RESID 48 (Q): 2.055 ----- 0.340 -0.683 -1.074 -0.338 RESID 49 (D): 1.612 ----- -2.786 0.449 0.590 -0.184 RESID 50 (L): -5.542 ----- -1.416 -1.439 -0.645 -0.981 RESID 51 (A): -2.165 ----- 0.488 -0.775 -1.176 -0.144 RESID 52 (L): -1.858 ----- ----- -0.883 -0.323 -0.936 RESID 53 (P): ----- ----- -0.242 0.423 -0.081 ----- RESID 54 (H): 1.226 ----- 0.567 0.610 0.551 -0.327 RESID 55 (M): -1.493 ----- -0.376 -1.157 -0.386 -0.088 RESID 56 (S): 0.066 ----- ----- -0.151 -1.244 -0.499 RESID 57 (P): ----- ----- 0.817 -0.936 -0.896 ----- RESID 58 (T): 6.663 ----- 0.704 1.054 -0.110 -0.193 RESID 59 (I): 3.806 ----- -1.187 1.676 -1.761 -0.363 RESID 60 (L): -7.034 ----- 1.168 -1.658 -1.248 -0.449 RESID 61 (T): 1.614 ----- -0.428 -0.195 0.862 -0.503 RESID 62 (N): 0.735 ----- ----- -0.756 -1.752 -0.418 RESID 63 (P): ----- ----- -1.265 -0.401 -0.066 ----- RESID 64 (C): -0.362 ----- -4.532 -2.659 -0.151 -0.803 RESID 65 (H): -8.428 ----- 0.384 -1.273 -1.617 -0.644 RESID 66 (F): -3.617 ----- 0.454 -0.256 0.183 -0.180 RESID 67 (A): -5.450 ----- -0.046 -0.122 1.069 -0.587 RESID 68 (K): -5.192 ----- 0.349 -0.079 0.685 -0.194 RESID 69 (I): -1.251 ----- 0.111 -0.519 -0.601 0.709 RESID 70 (T): -0.417 ----- 0.780 -0.805 -2.483 0.051 RESID 71 (K): 3.004 ----- -0.098 -0.235 -0.233 -0.298 RESID 72 (F): 1.360 ----- 0.609 2.363 -1.266 0.501 RESID 73 (Y): 3.552 ----- 0.721 0.529 -0.221 0.381 RESID 74 (N): -0.903 ----- -0.161 -0.421 -1.909 0.098 RESID 75 (V): 8.756 ----- 0.727 1.476 -1.943 -0.789 RESID 76 (C): 3.435 ----- ----- -1.227 -2.583 -0.010 RESID 78 (Y): -0.825 ----- -0.867 1.176 -0.251 0.087 RESID 79 (K): 1.472 ----- 0.545 0.709 -3.132 0.079 RESID 80 (V): -0.673 ----- -0.427 1.295 -1.030 -0.248 RESID 81 (Y): 1.611 ----- 1.405 1.806 -2.807 0.007 RESID 82 (A): 4.964 ----- -1.185 0.501 1.101 0.119 RESID 83 (S): -1.154 ----- 1.366 -0.824 -0.540 0.153 RESID 84 (I): -3.114 ----- -0.453 -0.797 -1.451 -0.581 RESID 85 (R): -1.808 ----- 0.251 -2.130 -1.057 0.446 RESID 86 (D): 2.937 ----- -0.268 -1.035 -2.783 -0.528 RESID 87 (S): -6.419 ----- -0.850 -0.882 -0.723 -2.158 RESID 88 (S): 1.228 ----- -1.710 2.039 2.490 0.686 RESID 89 (H): 2.391 ----- -1.124 0.996 4.654 1.257 RESID 90 (Q): -4.446 ----- 1.018 -2.152 1.483 -0.732 RESID 91 (I): 1.171 ----- -1.026 0.396 -0.972 0.131 RESID 92 (L): -2.600 ----- 0.414 -0.612 -1.614 -1.462 RESID 93 (V): -4.931 ----- -0.573 -0.937 0.214 -0.218 RESID 94 (E): -0.111 ----- ----- -0.362 -0.756 -0.365 RESID 95 (F): ----- ----- -0.682 0.208 -2.486 ----- RESID 96 (S): 0.506 ----- -2.641 0.108 -0.166 -0.627 RESID 97 (Q): -1.821 ----- 1.682 -1.234 -1.479 0.007 RESID 98 (E): 1.716 ----- -0.539 -0.477 -0.602 0.489 RESID 99 (C): 3.318 ----- 1.404 -1.397 0.517 0.290 RESID 100 (V): -0.070 ----- 0.119 -0.402 -0.282 0.303 RESID 101 (S): 0.634 ----- 1.182 -0.777 -0.952 0.063 RESID 102 (N): 0.473 ----- 0.557 0.192 -0.693 0.590 RESID 103 (F): 2.792 ----- 0.176 0.173 -0.271 -0.278 RESID 104 (E): 1.218 ----- 0.704 0.021 -1.396 0.123 RESID 105 (R): 1.323 ----- -0.150 -0.778 -1.084 -0.089 RESID 106 (T): 6.181 ----- -0.327 1.014 -0.347 0.272 RESID 107 (H): -0.907 ----- 0.452 -0.360 -0.816 0.322 RESID 108 (N): 1.132 ----- -0.832 -0.767 0.424 -0.177 RESID 109 (C): -0.557 ----- -1.491 -0.874 -1.769 0.152 RESID 110 (R): -2.884 ----- 1.100 -0.629 -0.550 -0.329 RESID 111 (I): 1.850 ----- ----- 0.186 -0.163 0.892 RESID 112 (T): -2.681 ----- 0.951 -2.444 0.093 -1.205 RESID 113 (S): 1.437 ----- -0.386 0.523 -1.785 0.087 RESID 114 (E): 4.840 ----- ----- -0.773 -0.575 -0.548 RESID 115 (T): 1.683 ----- 2.188 -0.936 -0.046 -0.507 RESID 116 (T): -0.516 ----- -0.247 -2.279 -0.807 0.031 RESID 117 (N): 0.249 ----- 0.069 0.879 -0.089 -0.390 RESID 118 (C): -0.831 ----- 1.099 0.676 -3.045 0.036 RESID 119 (L): 5.925 ----- -0.775 1.347 -2.559 -0.032 RESID 120 (M): 6.282 ----- 0.130 -0.504 ----- 0.505 RESID 121 (I): -8.048 ----- 1.367 -2.939 -0.884 -0.578 RESID 122 (I): -9.011 ----- -0.284 -2.388 1.068 0.022 RESID 123 (G): -4.659 ----- -1.748 -0.607 ----- -0.593 RESID 124 (D): -1.087 ----- 0.183 -1.435 -1.260 -0.681 RESID 125 (A): -0.195 ----- 0.780 -1.255 -0.034 0.613 RESID 126 (D): 2.481 ----- 0.143 -0.434 -1.395 -0.311 RESID 127 (L): 3.422 ----- -0.609 -0.052 -0.890 0.483 RESID 128 (V): 4.096 ----- -0.959 0.170 -1.464 -0.371 RESID 129 (Y): 3.313 ----- 1.592 1.979 -1.006 0.662 RESID 130 (V): -2.802 ----- -0.928 -1.449 -1.504 -0.120 RESID 131 (T): -2.890 ----- 0.323 -0.164 0.021 -0.450 RESID 132 (N): -0.978 ----- ----- -0.571 -0.145 -0.149 RESID 133 (S): ----- ----- 0.320 0.453 ----- ----- RESID 134 (R): 0.790 ----- 0.304 -0.833 -0.589 -0.209 RESID 135 (A): 2.276 ----- 0.449 0.318 -2.363 0.325 RESID 136 (M): 0.275 ----- 0.597 -0.977 -1.254 -0.091 RESID 137 (S): 0.330 ----- -0.585 -0.086 -1.100 0.125 RESID 138 (H): -0.131 ----- -1.089 1.553 -1.246 0.403 RESID 139 (F): -0.221 ----- -2.094 -0.091 -0.767 -0.440 RESID 140 (K): -4.756 ----- 0.692 -0.766 -1.538 -0.973 RESID 141 (I): -3.793 ----- -0.340 -1.217 1.535 -0.402 RESID 142 (S): -6.500 ----- 0.949 -2.906 -0.903 -0.500 RESID 143 (L): -0.135 ----- -0.201 -0.390 -1.608 -0.516 RESID 144 (S): -0.359 ----- ----- -0.562 -1.237 0.185 RESID 145 (N): -1.547 ----- 0.238 -0.303 -1.028 0.014 RESID 146 (I): 0.689 ----- -0.229 0.274 0.291 0.124 RESID 147 (S): 0.282 ----- ----- -0.054 -0.723 0.321 RESID 148 (S): ----- ----- -0.711 -0.794 -0.313 ----- RESID 149 (K): 0.417 ----- ----- -0.584 -0.954 0.555 RESID 150 (E): 1.652 ----- -1.023 0.869 -0.527 -0.086 RESID 151 (I): 3.645 ----- 1.164 -0.439 -2.261 -0.606 RESID 152 (V): -2.298 ----- ----- -2.176 -2.823 -0.491 RESID 153 (P): ----- ----- -0.450 -1.647 -1.390 ----- RESID 154 (V): 4.475 ----- -0.219 -0.752 -1.318 0.336 RESID 155 (L): -4.878 ----- 0.415 -1.217 -0.503 -1.204 RESID 156 (N): 0.542 ----- 0.725 -0.346 -1.048 0.091 RESID 157 (V): 0.333 ----- 0.230 1.108 -0.052 -0.043 RESID 158 (N): -0.811 ----- -1.003 -0.291 0.242 -0.737 RESID 159 (Q): 1.182 ----- 0.513 -0.028 -0.151 0.352 RESID 160 (A): -2.704 ----- 1.110 -0.415 -1.777 -0.162 RESID 161 (T): 2.490 ----- ----- -0.445 -2.453 0.359 RESID 162 (I): ----- ----- 0.120 1.625 -0.876 ----- RESID 163 (F): 4.551 ----- ----- 2.368 -4.082 0.358 RESID 165 (I): ----- ----- -0.793 -1.694 -0.733 ----- RESID 166 (D): 8.024 ----- 1.264 0.646 -2.913 0.431 RESID 167 (Q): 1.365 ----- 0.271 -0.926 -1.263 -0.056 RESID 168 (V): -3.701 ----- 1.164 1.072 -1.868 -0.643 RESID 169 (G): 1.408 ----- ----- 0.441 ----- 0.010 RESID 171 (L): ----- ----- 0.967 -0.176 -2.086 ----- RESID 172 (S): -4.816 ----- -2.141 -0.313 -0.640 -0.301 RESID 173 (T): 1.504 ----- -0.226 -3.240 0.496 -0.343 RESID 174 (F): 6.179 ----- ----- 0.590 -1.237 1.142 RESID 175 (P): ----- ----- 1.014 -0.888 -0.786 ----- RESID 176 (F): -0.768 ----- 0.868 0.691 0.957 0.441 RESID 177 (V): 0.263 ----- -1.485 -1.454 0.018 1.558 RESID 178 (Y): 0.248 ----- -0.249 -1.335 -1.574 -1.222 RESID 179 (K): -1.812 ----- -0.131 0.087 -0.767 -0.164 RESID 180 (Y): 0.332 ----- -0.260 -0.050 -0.299 0.045 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 150 Average Difference: -0.302 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 146 Average Difference: 0.052 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 165 Average Difference: 0.421 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 160 Average Difference: 0.754 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 150 Average Difference: 0.014 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.751 -0.451 RESID 13 (T): CA 61.472 61.472 61.975 -0.503 RESID 13 (T): CB 69.201 69.201 69.168 0.033 RESID 14 (D): N 123.228 123.228 123.665 -0.437 RESID 14 (D): C 176.245 176.245 176.442 -0.197 RESID 14 (D): CA 53.996 53.996 54.817 -0.821 RESID 14 (D): CB 41.601 41.601 41.155 0.446 RESID 14 (D): H 8.321 8.321 7.576 0.745 RESID 15 (S): N 115.463 115.463 118.045 -2.582 RESID 15 (S): C 175.991 175.991 176.039 -0.048 RESID 15 (S): CA 58.020 58.020 58.310 -0.290 RESID 15 (S): CB 63.080 63.080 63.225 -0.145 RESID 15 (S): H 8.403 8.403 7.987 0.416 RESID 16 (V): N 124.538 124.538 122.562 1.976 RESID 16 (V): C 176.097 176.097 176.378 -0.281 RESID 16 (V): CA 62.750 62.750 65.106 -2.356 RESID 16 (V): CB 30.859 30.859 31.632 -0.773 RESID 16 (V): H 8.139 8.139 8.366 -0.227 RESID 17 (F): N 119.242 119.242 113.388 5.854 RESID 17 (F): C 176.086 176.086 175.098 0.988 RESID 17 (F): CA 58.934 58.934 56.251 2.683 RESID 17 (F): CB 38.133 38.133 37.966 0.167 RESID 17 (F): H 7.575 7.575 7.071 0.504 RESID 18 (L): N 121.292 121.292 123.016 -1.724 RESID 18 (L): C 173.871 173.871 175.599 -1.728 RESID 18 (L): CA 54.048 54.048 53.696 0.352 RESID 18 (L): CB 41.529 41.529 39.796 1.733 RESID 18 (L): H 7.586 7.586 7.079 0.507 RESID 19 (Q): N 128.124 128.124 119.553 8.571 RESID 19 (Q): CA 53.131 53.131 52.541 0.590 RESID 19 (Q): CB 30.299 30.299 28.953 1.346 RESID 19 (Q): H 8.893 8.893 7.508 1.385 RESID 20 (P): C 176.974 176.974 175.810 1.164 RESID 20 (P): CA 62.459 62.459 63.736 -1.277 RESID 20 (P): CB 29.693 29.693 32.165 -2.472 RESID 21 (W): N 126.042 126.042 119.385 6.657 RESID 21 (W): C 176.624 176.624 176.180 0.444 RESID 21 (W): CA 58.241 58.241 56.911 1.330 RESID 21 (W): CB 31.457 31.457 30.107 1.350 RESID 21 (W): H 9.813 9.813 9.176 0.637 RESID 22 (I): N 128.281 128.281 123.603 4.678 RESID 22 (I): C 176.776 176.776 177.238 -0.462 RESID 22 (I): CA 66.628 66.628 65.554 1.074 RESID 22 (I): CB 37.455 37.455 37.268 0.187 RESID 22 (I): H 8.438 8.438 8.098 0.340 RESID 23 (K): N 121.661 121.661 120.777 0.884 RESID 23 (K): C 177.812 177.812 178.156 -0.344 RESID 23 (K): CA 60.467 60.467 60.169 0.298 RESID 23 (K): CB 31.055 31.055 31.970 -0.915 RESID 23 (K): H 9.062 9.062 7.788 1.274 RESID 24 (A): N 120.454 120.454 121.914 -1.460 RESID 24 (A): C 179.285 179.285 179.769 -0.484 RESID 24 (A): CA 54.076 54.076 54.837 -0.761 RESID 24 (A): CB 17.220 17.220 18.140 -0.920 RESID 24 (A): H 8.447 8.447 8.122 0.325 RESID 25 (L): N 120.482 120.482 119.953 0.529 RESID 25 (L): C 180.269 180.269 178.874 1.395 RESID 25 (L): CA 58.102 58.102 58.081 0.021 RESID 25 (L): CB 41.636 41.636 42.124 -0.488 RESID 25 (L): H 8.071 8.071 8.032 0.039 RESID 26 (I): N 119.868 119.868 117.884 1.984 RESID 26 (I): C 179.617 179.617 178.445 1.172 RESID 26 (I): CA 63.547 63.547 65.211 -1.664 RESID 26 (I): CB 35.786 35.786 37.965 -2.179 RESID 26 (I): H 8.158 8.158 7.864 0.294 RESID 27 (E): N 122.067 122.067 120.989 1.078 RESID 27 (E): C 179.103 179.103 179.184 -0.081 RESID 27 (E): CA 59.138 59.138 59.891 -0.753 RESID 27 (E): CB 28.461 28.461 29.538 -1.077 RESID 27 (E): H 8.543 8.543 8.535 0.008 RESID 28 (D): N 119.228 119.228 116.732 2.496 RESID 28 (D): C 176.992 176.992 176.629 0.363 RESID 28 (D): CA 55.657 55.657 55.886 -0.229 RESID 28 (D): CB 40.403 40.403 40.839 -0.436 RESID 28 (D): H 8.396 8.396 8.320 0.076 RESID 29 (N): N 117.545 117.545 116.329 1.216 RESID 29 (N): C 174.277 174.277 174.693 -0.416 RESID 29 (N): CA 53.694 53.694 52.406 1.288 RESID 29 (N): CB 40.069 40.069 39.455 0.614 RESID 29 (N): H 7.536 7.536 7.788 -0.252 RESID 30 (S): N 115.444 115.444 115.337 0.107 RESID 30 (S): C 173.942 173.942 175.235 -1.293 RESID 30 (S): CA 58.804 58.804 60.585 -1.781 RESID 30 (S): CB 63.838 63.838 63.583 0.255 RESID 30 (S): H 7.704 7.704 7.414 0.290 RESID 31 (E): N 122.456 122.456 123.341 -0.885 RESID 31 (E): C 176.234 176.234 176.208 0.026 RESID 31 (E): CA 55.633 55.633 55.656 -0.023 RESID 31 (E): CB 29.619 29.619 28.115 1.504 RESID 31 (E): H 8.287 8.287 8.339 -0.052 RESID 32 (H): N 120.953 120.953 120.127 0.826 RESID 32 (H): C 174.779 174.779 175.807 -1.028 RESID 32 (H): CA 56.355 56.355 59.203 -2.848 RESID 32 (H): CB 29.467 29.467 29.455 0.012 RESID 32 (H): H 8.207 8.207 8.010 0.197 RESID 33 (D): N 120.471 120.471 116.432 4.039 RESID 33 (D): C 175.225 175.225 177.267 -2.042 RESID 33 (D): CA 54.277 54.277 56.005 -1.728 RESID 33 (D): CB 40.007 40.007 40.339 -0.332 RESID 33 (D): H 8.256 8.256 8.827 -0.571 RESID 34 (Q): N 118.522 118.522 116.304 2.218 RESID 34 (Q): C 175.275 175.275 176.644 -1.369 RESID 34 (Q): CA 55.388 55.388 55.275 0.113 RESID 34 (Q): CB 28.586 28.586 30.163 -1.577 RESID 34 (Q): H 7.854 7.854 7.622 0.232 RESID 35 (Y): N 120.831 120.831 122.062 -1.231 RESID 35 (Y): C 174.882 174.882 174.821 0.061 RESID 35 (Y): CA 56.752 56.752 58.674 -1.922 RESID 35 (Y): CB 36.712 36.712 38.532 -1.820 RESID 35 (Y): H 8.072 8.072 7.703 0.369 RESID 36 (H): N 121.429 121.429 128.642 -7.213 RESID 36 (H): CA 53.280 53.280 56.235 -2.955 RESID 36 (H): CB 29.223 29.223 30.238 -1.015 RESID 36 (H): H 7.788 7.788 8.161 -0.373 RESID 37 (P): C 177.021 177.021 176.750 0.271 RESID 37 (P): CA 62.947 62.947 64.856 -1.909 RESID 37 (P): CB 31.735 31.735 32.039 -0.304 RESID 38 (S): N 117.550 117.550 111.285 6.265 RESID 38 (S): C 174.281 174.281 173.892 0.389 RESID 38 (S): CA 57.494 57.494 57.530 -0.036 RESID 38 (S): CB 63.795 63.795 64.298 -0.503 RESID 38 (S): H 8.808 8.808 8.327 0.481 RESID 39 (G): N 113.547 113.547 108.486 5.061 RESID 39 (G): C 173.690 173.690 172.729 0.961 RESID 39 (G): CA 44.463 44.463 44.296 0.167 RESID 39 (G): H 8.564 8.564 7.511 1.053 RESID 40 (H): N 121.529 121.529 116.549 4.980 RESID 40 (H): C 175.794 175.794 174.915 0.879 RESID 40 (H): CA 55.796 55.796 55.669 0.128 RESID 40 (H): CB 26.887 26.887 33.297 -6.410 RESID 40 (H): H 9.071 9.071 8.113 0.958 RESID 41 (V): N 115.423 115.423 114.750 0.673 RESID 41 (V): C 176.247 176.247 175.407 0.840 RESID 41 (V): CA 62.424 62.424 62.353 0.071 RESID 41 (V): CB 31.201 31.201 34.226 -3.025 RESID 41 (V): H 8.201 8.201 8.992 -0.791 RESID 42 (I): N 120.213 120.213 121.584 -1.371 RESID 42 (I): CA 58.655 58.655 58.025 0.630 RESID 42 (I): CB 39.579 39.579 40.259 -0.680 RESID 42 (I): H 7.305 7.305 8.098 -0.793 RESID 43 (P): C 177.076 177.076 176.747 0.329 RESID 43 (P): CA 62.446 62.446 63.136 -0.690 RESID 43 (P): CB 32.486 32.486 32.454 0.032 RESID 44 (S): N 116.530 116.530 115.801 0.729 RESID 44 (S): C 173.398 173.398 173.769 -0.371 RESID 44 (S): CA 57.636 57.636 58.181 -0.545 RESID 44 (S): CB 63.032 63.032 63.624 -0.592 RESID 44 (S): H 8.436 8.436 8.307 0.129 RESID 45 (L): N 127.441 127.441 126.492 0.949 RESID 45 (L): C 178.103 178.103 177.149 0.954 RESID 45 (L): CA 52.534 52.534 53.574 -1.040 RESID 45 (L): CB 42.737 42.737 44.329 -1.592 RESID 45 (L): H 9.947 9.947 8.295 1.652 RESID 46 (T): N 114.571 114.571 114.175 0.396 RESID 46 (T): C 175.217 175.217 175.440 -0.223 RESID 46 (T): CA 60.441 60.441 60.565 -0.124 RESID 46 (T): CB 71.156 71.156 70.632 0.524 RESID 46 (T): H 9.328 9.328 8.895 0.433 RESID 47 (K): N 120.404 120.404 121.549 -1.145 RESID 47 (K): C 179.434 179.434 178.653 0.781 RESID 47 (K): CA 59.340 59.340 60.137 -0.797 RESID 47 (K): CB 30.960 30.960 32.049 -1.089 RESID 47 (K): H 8.690 8.690 8.672 0.018 RESID 48 (Q): N 119.487 119.487 117.405 2.082 RESID 48 (Q): C 178.691 178.691 178.324 0.367 RESID 48 (Q): CA 58.356 58.356 59.009 -0.653 RESID 48 (Q): CB 27.365 27.365 28.434 -1.069 RESID 48 (Q): H 8.082 8.082 8.390 -0.308 RESID 49 (D): N 122.541 122.541 120.964 1.577 RESID 49 (D): C 175.759 175.759 178.428 -2.669 RESID 49 (D): CA 57.516 57.516 57.142 0.374 RESID 49 (D): CB 41.147 41.147 40.525 0.622 RESID 49 (D): H 7.743 7.743 7.944 -0.201 RESID 50 (L): N 113.803 113.803 119.117 -5.314 RESID 50 (L): C 178.243 178.243 179.649 -1.406 RESID 50 (L): CA 56.063 56.063 57.303 -1.240 RESID 50 (L): CB 41.162 41.162 41.777 -0.615 RESID 50 (L): H 7.307 7.307 8.209 -0.902 RESID 51 (A): N 120.417 120.417 123.008 -2.591 RESID 51 (A): C 178.660 178.660 178.167 0.493 RESID 51 (A): CA 53.718 53.718 54.555 -0.837 RESID 51 (A): CB 18.193 18.193 19.253 -1.060 RESID 51 (A): H 7.677 7.677 7.820 -0.143 RESID 52 (L): N 116.642 116.642 118.529 -1.887 RESID 52 (L): CA 51.307 51.307 52.135 -0.828 RESID 52 (L): CB 42.099 42.099 42.380 -0.281 RESID 52 (L): H 6.992 6.992 7.816 -0.824 RESID 53 (P): C 177.594 177.594 177.950 -0.356 RESID 53 (P): CA 65.466 65.466 65.105 0.361 RESID 53 (P): CB 31.761 31.761 31.955 -0.194 RESID 54 (H): N 112.752 112.752 111.792 0.960 RESID 54 (H): C 175.187 175.187 174.686 0.501 RESID 54 (H): CA 57.695 57.695 57.283 0.412 RESID 54 (H): CB 28.716 28.716 28.187 0.529 RESID 54 (H): H 8.274 8.274 8.629 -0.355 RESID 55 (M): N 116.326 116.326 117.651 -1.325 RESID 55 (M): C 175.522 175.522 176.038 -0.516 RESID 55 (M): CA 53.185 53.185 54.374 -1.189 RESID 55 (M): CB 32.240 32.240 32.498 -0.258 RESID 55 (M): H 7.254 7.254 7.130 0.124 RESID 56 (S): N 116.685 116.685 117.160 -0.475 RESID 56 (S): CA 54.269 54.269 54.711 -0.442 RESID 56 (S): CB 63.227 63.227 64.427 -1.200 RESID 56 (S): H 7.038 7.038 7.483 -0.445 RESID 57 (P): C 178.714 178.714 178.417 0.297 RESID 57 (P): CA 64.333 64.333 65.247 -0.914 RESID 57 (P): CB 31.044 31.044 31.914 -0.870 RESID 58 (T): N 115.440 115.440 112.215 3.225 RESID 58 (T): C 175.811 175.811 175.065 0.746 RESID 58 (T): CA 65.411 65.411 66.124 -0.712 RESID 58 (T): CB 68.208 68.208 68.458 -0.250 RESID 58 (T): H 7.560 7.560 7.904 -0.344 RESID 59 (I): N 122.823 122.823 118.486 4.337 RESID 59 (I): C 176.672 176.672 177.903 -1.231 RESID 59 (I): CA 64.230 64.230 63.679 0.551 RESID 59 (I): CB 37.283 37.283 38.184 -0.901 RESID 59 (I): H 7.182 7.182 7.518 -0.336 RESID 60 (L): N 113.853 113.853 121.253 -7.400 RESID 60 (L): C 179.288 179.288 177.437 1.851 RESID 60 (L): CA 56.589 56.589 58.006 -1.417 RESID 60 (L): CB 40.734 40.734 42.260 -1.526 RESID 60 (L): H 7.894 7.894 8.302 -0.408 RESID 61 (T): N 107.267 107.267 108.411 -1.144 RESID 61 (T): C 173.987 173.987 175.066 -1.079 RESID 61 (T): CA 61.516 61.516 62.295 -0.779 RESID 61 (T): CB 69.919 69.919 68.987 0.932 RESID 61 (T): H 7.427 7.427 7.906 -0.479 RESID 62 (N): N 121.377 121.377 121.432 -0.055 RESID 62 (N): CA 49.977 49.977 50.788 -0.811 RESID 62 (N): CB 39.885 39.885 40.865 -0.980 RESID 62 (N): H 7.368 7.368 7.813 -0.445 RESID 63 (P): C 176.868 176.868 178.087 -1.219 RESID 63 (P): CA 64.130 64.130 64.830 -0.700 RESID 63 (P): CB 32.275 32.275 32.371 -0.096 RESID 64 (C): N 113.208 113.208 116.413 -3.205 RESID 64 (C): C 170.205 170.205 175.189 -4.984 RESID 64 (C): CA 56.943 56.943 60.366 -3.423 RESID 64 (C): CB 26.242 26.242 26.988 -0.746 RESID 64 (C): H 7.072 7.072 8.063 -0.991 RESID 65 (H): N 108.987 108.987 115.116 -6.129 RESID 65 (H): C 174.303 174.303 173.881 0.422 RESID 65 (H): CA 56.141 56.141 57.194 -1.053 RESID 65 (H): CB 28.565 28.565 30.110 -1.544 RESID 65 (H): H 6.651 6.651 7.246 -0.595 RESID 66 (F): N 116.823 116.823 119.549 -2.726 RESID 66 (F): C 174.308 174.308 174.355 -0.047 RESID 66 (F): CA 56.990 56.990 56.995 -0.004 RESID 66 (F): CB 41.535 41.535 41.758 -0.223 RESID 66 (F): H 7.548 7.548 7.201 0.347 RESID 67 (A): N 119.242 119.242 122.211 -2.969 RESID 67 (A): C 175.495 175.495 175.104 0.391 RESID 67 (A): CA 50.842 50.842 51.516 -0.674 RESID 67 (A): CB 24.144 24.144 22.886 1.258 RESID 67 (A): H 8.646 8.646 9.224 -0.578 RESID 68 (K): N 118.338 118.338 121.915 -3.577 RESID 68 (K): C 176.011 176.011 175.686 0.325 RESID 68 (K): CA 54.557 54.557 55.035 -0.478 RESID 68 (K): CB 34.575 34.575 34.804 -0.229 RESID 68 (K): H 8.373 8.373 8.191 0.182 RESID 69 (I): N 126.321 126.321 127.525 -1.204 RESID 69 (I): C 176.711 176.711 175.960 0.751 RESID 69 (I): CA 61.581 61.581 62.272 -0.691 RESID 69 (I): CB 37.161 37.161 37.732 -0.571 RESID 69 (I): H 9.660 9.660 8.572 1.088 RESID 70 (T): N 118.154 118.154 118.089 0.065 RESID 70 (T): C 175.076 175.076 174.155 0.921 RESID 70 (T): CA 60.883 60.883 62.129 -1.246 RESID 70 (T): CB 68.643 68.643 71.268 -2.625 RESID 70 (T): H 8.785 8.785 8.707 0.078 RESID 71 (K): N 122.877 122.877 119.662 3.215 RESID 71 (K): C 173.355 173.355 173.577 -0.222 RESID 71 (K): CA 56.459 56.459 56.556 -0.097 RESID 71 (K): CB 34.142 34.142 34.413 -0.271 RESID 71 (K): H 7.088 7.088 7.207 -0.119 RESID 72 (F): N 122.143 122.143 121.075 1.068 RESID 72 (F): C 175.071 175.071 175.742 -0.671 RESID 72 (F): CA 57.980 57.980 57.311 0.669 RESID 72 (F): CB 39.359 39.359 41.052 -1.693 RESID 72 (F): H 8.530 8.530 8.428 0.102 RESID 73 (Y): N 123.208 123.208 121.890 1.318 RESID 73 (Y): C 176.295 176.295 175.551 0.744 RESID 73 (Y): CA 60.464 60.464 59.624 0.840 RESID 73 (Y): CB 39.634 39.634 39.979 -0.345 RESID 73 (Y): H 9.437 9.437 9.207 0.230 RESID 74 (N): N 113.786 113.786 115.802 -2.016 RESID 74 (N): C 172.652 172.652 172.692 -0.040 RESID 74 (N): CA 52.675 52.675 53.591 -0.916 RESID 74 (N): CB 39.801 39.801 42.348 -2.547 RESID 74 (N): H 7.993 7.993 8.102 -0.109 RESID 75 (V): N 124.913 124.913 123.103 1.810 RESID 75 (V): C 175.179 175.179 174.141 1.038 RESID 75 (V): CA 61.422 61.422 60.048 1.374 RESID 75 (V): CB 33.185 33.185 34.615 -1.430 RESID 75 (V): H 7.721 7.721 8.561 -0.840 RESID 76 (C): N 125.698 125.698 127.522 -1.824 RESID 76 (C): CA 57.694 57.694 58.464 -0.770 RESID 76 (C): CB 27.993 27.993 29.857 -1.864 RESID 76 (C): H 8.677 8.677 8.552 0.125 RESID 78 (Y): N 109.730 109.730 109.669 0.061 RESID 78 (Y): C 173.592 173.592 174.735 -1.143 RESID 78 (Y): CA 60.078 60.078 59.345 0.733 RESID 78 (Y): CB 35.627 35.627 35.755 -0.128 RESID 78 (Y): H 8.215 8.215 8.056 0.159 RESID 79 (K): N 119.181 119.181 120.486 -1.305 RESID 79 (K): C 175.198 175.198 175.709 -0.511 RESID 79 (K): CA 55.243 55.243 55.181 0.062 RESID 79 (K): CB 33.522 33.522 34.313 -0.791 RESID 79 (K): H 7.695 7.695 7.739 -0.044 RESID 80 (V): N 118.700 118.700 125.057 -6.357 RESID 80 (V): C 172.953 172.953 174.840 -1.887 RESID 80 (V): CA 61.093 61.093 60.889 0.204 RESID 80 (V): CB 34.048 34.048 34.538 -0.490 RESID 80 (V): H 7.478 7.478 8.045 -0.567 RESID 81 (Y): N 128.065 128.065 125.142 2.923 RESID 81 (Y): C 175.948 175.948 174.673 1.275 RESID 81 (Y): CA 57.836 57.836 56.473 1.363 RESID 81 (Y): CB 37.594 37.594 40.027 -2.433 RESID 81 (Y): H 8.851 8.851 9.357 -0.506 RESID 82 (A): N 130.227 130.227 126.312 3.915 RESID 82 (A): C 174.291 174.291 175.150 -0.859 RESID 82 (A): CA 51.702 51.702 50.872 0.830 RESID 82 (A): CB 24.004 24.004 22.802 1.202 RESID 82 (A): H 9.673 9.673 9.588 0.085 RESID 83 (S): N 112.455 112.455 113.684 -1.229 RESID 83 (S): C 175.055 175.055 173.562 1.493 RESID 83 (S): CA 56.656 56.656 56.188 0.468 RESID 83 (S): CB 65.405 65.405 65.264 0.141 RESID 83 (S): H 8.975 8.975 8.555 0.420 RESID 84 (I): N 115.288 115.288 119.434 -4.146 RESID 84 (I): C 173.569 173.569 173.625 -0.056 RESID 84 (I): CA 57.822 57.822 58.823 -1.001 RESID 84 (I): CB 41.310 41.310 42.804 -1.494 RESID 84 (I): H 8.657 8.657 8.997 -0.340 RESID 85 (R): N 116.138 116.138 120.947 -4.809 RESID 85 (R): C 174.594 174.594 174.604 -0.010 RESID 85 (R): CA 52.721 52.721 55.076 -2.355 RESID 85 (R): CB 33.188 33.188 34.603 -1.415 RESID 85 (R): H 9.306 9.306 8.848 0.458 RESID 86 (D): N 121.622 121.622 125.858 -4.236 RESID 86 (D): C 175.804 175.804 176.302 -0.498 RESID 86 (D): CA 51.666 51.666 52.755 -1.089 RESID 86 (D): CB 38.969 38.969 41.684 -2.715 RESID 86 (D): H 7.506 7.506 8.118 -0.612 RESID 87 (S): N 109.487 109.487 113.437 -3.950 RESID 87 (S): C 174.343 174.343 175.182 -0.839 RESID 87 (S): CA 59.775 59.775 60.563 -0.788 RESID 87 (S): CB 62.824 62.824 63.703 -0.879 RESID 87 (S): H 6.452 6.452 8.606 -2.154 RESID 88 (S): N 117.714 117.714 115.365 2.349 RESID 88 (S): C 172.322 172.322 173.684 -1.362 RESID 88 (S): CA 60.625 60.625 58.457 2.168 RESID 88 (S): CB 66.392 66.392 63.908 2.484 RESID 88 (S): H 8.852 8.852 8.411 0.441 RESID 89 (H): N 121.987 121.987 120.619 1.368 RESID 89 (H): C 173.253 173.253 174.209 -0.956 RESID 89 (H): CA 55.530 55.530 54.730 0.800 RESID 89 (H): CB 36.622 36.622 32.713 3.909 RESID 89 (H): H 9.568 9.568 8.094 1.474 RESID 90 (Q): N 112.816 112.816 116.626 -3.810 RESID 90 (Q): C 175.640 175.640 173.936 1.704 RESID 90 (Q): CA 53.060 53.060 54.244 -1.184 RESID 90 (Q): CB 32.977 32.977 32.245 0.732 RESID 90 (Q): H 7.942 7.942 8.687 -0.745 RESID 91 (I): N 119.354 119.354 119.744 -0.390 RESID 91 (I): C 172.309 172.309 173.943 -1.634 RESID 91 (I): CA 61.019 61.019 59.319 1.700 RESID 91 (I): CB 41.077 41.077 42.771 -1.694 RESID 91 (I): H 8.937 8.937 8.820 0.117 RESID 92 (L): N 125.414 125.414 126.475 -1.061 RESID 92 (L): C 175.848 175.848 175.685 0.163 RESID 92 (L): CA 55.084 55.084 55.451 -0.367 RESID 92 (L): CB 40.637 40.637 42.219 -1.582 RESID 92 (L): H 7.192 7.192 8.755 -1.563 RESID 93 (V): N 116.666 116.666 121.663 -4.997 RESID 93 (V): C 173.013 173.013 173.725 -0.712 RESID 93 (V): CA 58.637 58.637 59.302 -0.665 RESID 93 (V): CB 35.844 35.844 35.657 0.187 RESID 93 (V): H 9.225 9.225 9.240 -0.015 RESID 94 (E): N 124.248 124.248 123.382 0.866 RESID 94 (E): CA 53.418 53.418 53.340 0.078 RESID 94 (E): CB 32.133 32.133 33.485 -1.352 RESID 94 (E): H 8.549 8.549 9.023 -0.474 RESID 95 (F): C 175.472 175.472 175.928 -0.456 RESID 95 (F): CA 56.710 56.710 56.057 0.653 RESID 95 (F): CB 38.774 38.774 42.525 -3.751 RESID 96 (S): N 119.651 119.651 117.745 1.906 RESID 96 (S): C 173.024 173.024 175.492 -2.468 RESID 96 (S): CA 57.233 57.233 57.765 -0.532 RESID 96 (S): CB 65.249 65.249 64.820 0.429 RESID 96 (S): H 8.203 8.203 8.742 -0.539 RESID 97 (Q): N 120.894 120.894 122.930 -2.036 RESID 97 (Q): C 179.424 179.424 178.171 1.253 RESID 97 (Q): CA 58.799 58.799 59.820 -1.021 RESID 97 (Q): CB 26.863 26.863 28.569 -1.706 RESID 97 (Q): H 8.949 8.949 9.068 -0.119 RESID 98 (E): N 121.467 121.467 118.887 2.580 RESID 98 (E): C 177.401 177.401 178.777 -1.376 RESID 98 (E): CA 59.056 59.056 59.331 -0.275 RESID 98 (E): CB 28.654 28.654 29.267 -0.613 RESID 98 (E): H 8.759 8.759 8.708 0.051 RESID 99 (C): N 122.363 122.363 120.343 2.020 RESID 99 (C): C 178.667 178.667 177.096 1.571 RESID 99 (C): CA 61.683 61.683 63.446 -1.763 RESID 99 (C): CB 27.002 27.002 26.631 0.371 RESID 99 (C): H 8.194 8.194 8.113 0.081 RESID 100 (V): N 120.067 120.067 119.464 0.603 RESID 100 (V): C 178.191 178.191 178.036 0.155 RESID 100 (V): CA 66.503 66.503 66.597 -0.094 RESID 100 (V): CB 31.299 31.299 31.673 -0.374 RESID 100 (V): H 8.584 8.584 7.708 0.876 RESID 101 (S): N 117.155 117.155 116.732 0.423 RESID 101 (S): C 177.930 177.930 176.724 1.206 RESID 101 (S): CA 61.182 61.182 61.755 -0.573 RESID 101 (S): CB 62.112 62.112 62.808 -0.696 RESID 101 (S): H 8.685 8.685 8.209 0.476 RESID 102 (N): N 120.931 120.931 120.007 0.924 RESID 102 (N): C 178.047 178.047 177.335 0.712 RESID 102 (N): CA 56.108 56.108 55.680 0.428 RESID 102 (N): CB 37.456 37.456 38.053 -0.597 RESID 102 (N): H 8.638 8.638 8.264 0.374 RESID 103 (F): N 124.907 124.907 122.337 2.570 RESID 103 (F): C 177.886 177.886 177.370 0.516 RESID 103 (F): CA 61.734 61.734 62.139 -0.405 RESID 103 (F): CB 38.976 38.976 39.133 -0.157 RESID 103 (F): H 8.495 8.495 8.616 -0.121 RESID 104 (E): N 120.930 120.930 119.556 1.374 RESID 104 (E): C 180.036 180.036 179.440 0.596 RESID 104 (E): CA 59.070 59.070 59.272 -0.202 RESID 104 (E): CB 28.323 28.323 29.616 -1.293 RESID 104 (E): H 8.614 8.614 8.494 0.120 RESID 105 (R): N 119.201 119.201 118.286 0.915 RESID 105 (R): C 178.097 178.097 178.478 -0.381 RESID 105 (R): CA 58.179 58.179 59.099 -0.920 RESID 105 (R): CB 29.305 29.305 30.193 -0.888 RESID 105 (R): H 7.976 7.976 7.634 0.342 RESID 106 (T): N 114.725 114.725 113.130 1.595 RESID 106 (T): C 175.323 175.323 175.828 -0.505 RESID 106 (T): CA 65.164 65.164 65.544 -0.380 RESID 106 (T): CB 68.964 68.964 68.885 0.079 RESID 106 (T): H 7.744 7.744 7.957 -0.213 RESID 107 (H): N 116.911 116.911 115.877 1.034 RESID 107 (H): C 174.769 174.769 174.456 0.313 RESID 107 (H): CA 56.636 56.636 56.762 -0.126 RESID 107 (H): CB 29.833 29.833 30.457 -0.624 RESID 107 (H): H 8.033 8.033 7.812 0.221 RESID 108 (N): N 118.204 118.204 116.346 1.858 RESID 108 (N): C 173.328 173.328 174.260 -0.932 RESID 108 (N): CA 53.859 53.859 54.595 -0.736 RESID 108 (N): CB 36.623 36.623 36.155 0.468 RESID 108 (N): H 8.135 8.135 8.215 -0.080 RESID 109 (C): N 111.643 111.643 112.461 -0.818 RESID 109 (C): C 171.934 171.934 173.607 -1.673 RESID 109 (C): CA 55.233 55.233 56.477 -1.244 RESID 109 (C): CB 29.518 29.518 30.990 -1.472 RESID 109 (C): H 7.493 7.493 7.586 -0.093 RESID 110 (R): N 117.680 117.680 120.504 -2.824 RESID 110 (R): C 179.018 179.018 177.772 1.246 RESID 110 (R): CA 54.914 54.914 55.727 -0.813 RESID 110 (R): CB 30.252 30.252 30.865 -0.613 RESID 110 (R): H 8.271 8.271 8.610 -0.339 RESID 111 (I): N 124.684 124.684 122.246 2.438 RESID 111 (I): CA 63.115 63.115 62.861 0.254 RESID 111 (I): CB 37.530 37.530 37.286 0.244 RESID 111 (I): H 9.551 9.551 8.582 0.969 RESID 112 (T): N 106.975 106.975 107.695 -0.720 RESID 112 (T): C 175.160 175.160 173.843 1.317 RESID 112 (T): CA 60.029 60.029 60.833 -0.804 RESID 112 (T): CB 67.949 67.949 68.508 -0.559 RESID 112 (T): H 6.484 6.484 7.578 -1.094 RESID 113 (S): N 118.281 118.281 117.120 1.161 RESID 113 (S): C 173.813 173.813 174.365 -0.552 RESID 113 (S): CA 58.470 58.470 57.816 0.654 RESID 113 (S): CB 62.730 62.730 63.145 -0.415 RESID 113 (S): H 7.446 7.446 7.369 0.077 RESID 114 (E): N 121.273 121.273 123.675 -2.402 RESID 114 (E): CA 56.911 56.911 57.415 -0.504 RESID 114 (E): CB 27.463 27.463 27.992 -0.529 RESID 114 (E): H 8.350 8.350 8.889 -0.539 RESID 115 (T): N 109.184 109.184 105.928 3.256 RESID 115 (T): C 177.031 177.031 176.099 0.932 RESID 115 (T): CA 61.908 61.908 62.745 -0.837 RESID 115 (T): CB 69.072 69.072 69.765 -0.693 RESID 115 (T): H 7.689 7.689 8.107 -0.418 RESID 116 (T): N 115.339 115.339 114.065 1.274 RESID 116 (T): C 175.023 175.023 174.492 0.531 RESID 116 (T): CA 63.834 63.834 64.134 -0.300 RESID 116 (T): CB 68.130 68.130 68.915 -0.785 RESID 116 (T): H 7.979 7.979 8.544 -0.565 RESID 117 (N): N 118.558 118.558 116.149 2.409 RESID 117 (N): C 174.413 174.413 174.201 0.212 RESID 117 (N): CA 53.549 53.549 51.314 2.235 RESID 117 (N): CB 37.548 37.548 37.480 0.068 RESID 117 (N): H 8.295 8.295 8.172 0.123 RESID 118 (C): N 116.611 116.611 118.308 -1.697 RESID 118 (C): C 174.430 174.430 173.462 0.968 RESID 118 (C): CA 58.206 58.206 58.351 -0.145 RESID 118 (C): CB 28.866 28.866 31.876 -3.010 RESID 118 (C): H 7.548 7.548 7.701 -0.153 RESID 119 (L): N 125.613 125.613 119.737 5.876 RESID 119 (L): C 174.612 174.612 175.696 -1.084 RESID 119 (L): CA 54.869 54.869 53.814 1.055 RESID 119 (L): CB 42.394 42.394 44.097 -1.703 RESID 119 (L): H 8.840 8.840 8.577 0.263 RESID 120 (M): N 128.079 128.079 122.293 5.786 RESID 120 (M): C 174.384 174.384 174.347 0.037 RESID 120 (M): CA 53.292 53.292 54.323 -1.031 RESID 120 (M): H 9.274 9.274 9.045 0.229 RESID 121 (I): N 120.093 120.093 126.471 -6.378 RESID 121 (I): C 176.479 176.479 175.187 1.292 RESID 121 (I): CA 55.536 55.536 59.753 -4.217 RESID 121 (I): CB 36.335 36.335 39.227 -2.892 RESID 121 (I): H 8.527 8.527 9.214 -0.687 RESID 122 (I): N 119.127 119.127 122.186 -3.059 RESID 122 (I): C 174.904 174.904 174.877 0.027 RESID 122 (I): CA 57.790 57.790 58.420 -0.631 RESID 122 (I): CB 41.605 41.605 41.733 -0.128 RESID 122 (I): H 8.913 8.913 8.824 0.089 RESID 123 (G): N 106.647 106.647 109.203 -2.556 RESID 123 (G): C 170.571 170.571 172.214 -1.643 RESID 123 (G): CA 43.698 43.698 44.699 -1.001 RESID 123 (G): H 8.373 8.373 8.835 -0.462 RESID 124 (D): N 119.021 119.021 119.741 -0.720 RESID 124 (D): C 174.481 174.481 174.095 0.386 RESID 124 (D): CA 53.993 53.993 55.045 -1.052 RESID 124 (D): CB 39.163 39.163 40.005 -0.842 RESID 124 (D): H 7.712 7.712 8.344 -0.632 RESID 125 (A): N 122.997 122.997 122.606 0.391 RESID 125 (A): C 175.798 175.798 175.380 0.418 RESID 125 (A): CA 49.258 49.258 50.498 -1.240 RESID 125 (A): CB 23.466 23.466 23.520 -0.054 RESID 125 (A): H 8.502 8.502 7.766 0.736 RESID 126 (D): N 121.643 121.643 120.221 1.422 RESID 126 (D): C 174.129 174.129 174.681 -0.552 RESID 126 (D): CA 51.984 51.984 52.111 -0.126 RESID 126 (D): CB 43.380 43.380 44.460 -1.080 RESID 126 (D): H 8.656 8.656 8.938 -0.282 RESID 127 (L): N 124.869 124.869 119.652 5.217 RESID 127 (L): C 175.007 175.007 177.092 -2.085 RESID 127 (L): CA 53.944 53.944 54.063 -0.119 RESID 127 (L): CB 43.759 43.759 43.377 0.382 RESID 127 (L): H 8.886 8.886 8.130 0.756 RESID 128 (V): N 122.817 122.817 122.190 0.627 RESID 128 (V): C 173.242 173.242 174.820 -1.578 RESID 128 (V): CA 58.875 58.875 60.724 -1.849 RESID 128 (V): CB 34.062 34.062 35.890 -1.828 RESID 128 (V): H 8.737 8.737 9.104 -0.367 RESID 129 (Y): N 120.375 120.375 127.782 -7.407 RESID 129 (Y): C 176.280 176.280 176.023 0.257 RESID 129 (Y): CA 57.265 57.265 56.761 0.504 RESID 129 (Y): CB 38.931 38.931 37.213 1.718 RESID 129 (Y): H 8.585 8.585 8.782 -0.197 RESID 130 (V): N 121.466 121.466 119.047 2.419 RESID 130 (V): C 174.139 174.139 174.612 -0.473 RESID 130 (V): CA 59.324 59.324 59.404 -0.080 RESID 130 (V): CB 34.193 34.193 35.056 -0.863 RESID 130 (V): H 8.851 8.851 8.704 0.147 RESID 131 (T): N 113.648 113.648 113.625 0.023 RESID 131 (T): C 175.861 175.861 175.819 0.042 RESID 131 (T): CA 59.748 59.748 59.680 0.068 RESID 131 (T): CB 70.864 70.864 71.052 -0.188 RESID 131 (T): H 7.768 7.768 8.181 -0.413 RESID 132 (N): N 119.407 119.407 120.251 -0.844 RESID 132 (N): CA 56.643 56.643 56.748 -0.105 RESID 132 (N): CB 38.269 38.269 38.119 0.150 RESID 132 (N): H 8.518 8.518 8.463 0.055 RESID 133 (S): C 176.763 176.763 176.835 -0.072 RESID 133 (S): CA 61.287 61.287 61.765 -0.478 RESID 134 (R): N 124.193 124.193 122.344 1.849 RESID 134 (R): C 178.393 178.393 178.724 -0.331 RESID 134 (R): CA 57.034 57.034 58.944 -1.911 RESID 134 (R): CB 29.051 29.051 30.350 -1.299 RESID 134 (R): H 7.333 7.333 7.892 -0.559 RESID 135 (A): N 124.165 124.165 123.662 0.503 RESID 135 (A): C 180.063 180.063 179.751 0.312 RESID 135 (A): CA 55.239 55.239 55.148 0.091 RESID 135 (A): CB 16.063 16.063 18.286 -2.223 RESID 135 (A): H 8.656 8.656 8.343 0.313 RESID 136 (M): N 117.770 117.770 117.641 0.129 RESID 136 (M): C 178.837 178.837 178.117 0.720 RESID 136 (M): CA 58.214 58.214 57.110 1.104 RESID 136 (M): CB 31.493 31.493 32.326 -0.833 RESID 136 (M): H 8.211 8.211 8.419 -0.208 RESID 137 (S): N 114.607 114.607 114.246 0.361 RESID 137 (S): C 176.196 176.196 176.547 -0.351 RESID 137 (S): CA 60.589 60.589 61.170 -0.581 RESID 137 (S): CB 62.236 62.236 62.839 -0.603 RESID 137 (S): H 8.021 8.021 8.036 -0.015 RESID 138 (H): N 120.793 120.793 118.372 2.421 RESID 138 (H): C 174.530 174.530 176.382 -1.852 RESID 138 (H): CA 58.296 58.296 57.833 0.463 RESID 138 (H): CB 29.593 29.593 30.684 -1.091 RESID 138 (H): H 8.462 8.462 8.030 0.432 RESID 139 (F): N 114.046 114.046 115.775 -1.729 RESID 139 (F): C 173.540 173.540 175.146 -1.606 RESID 139 (F): CA 58.722 58.722 58.867 -0.145 RESID 139 (F): CB 38.583 38.583 39.597 -1.014 RESID 139 (F): H 7.466 7.466 7.573 -0.107 RESID 140 (K): N 110.734 110.734 116.190 -5.456 RESID 140 (K): C 175.951 175.951 175.177 0.774 RESID 140 (K): CA 56.106 56.106 56.803 -0.697 RESID 140 (K): CB 27.887 27.887 29.463 -1.576 RESID 140 (K): H 7.141 7.141 7.725 -0.584 RESID 141 (I): N 114.716 114.716 118.531 -3.815 RESID 141 (I): C 173.514 173.514 173.871 -0.357 RESID 141 (I): CA 58.801 58.801 59.575 -0.774 RESID 141 (I): CB 41.595 41.595 40.539 1.056 RESID 141 (I): H 7.309 7.309 7.899 -0.590 RESID 142 (S): N 115.031 115.031 121.326 -6.295 RESID 142 (S): C 176.437 176.437 175.703 0.734 RESID 142 (S): CA 55.685 55.685 58.969 -3.284 RESID 142 (S): CB 62.911 62.911 63.811 -0.900 RESID 142 (S): H 7.814 7.814 8.331 -0.517 RESID 143 (L): N 127.405 127.405 129.362 -1.957 RESID 143 (L): C 178.496 178.496 177.671 0.825 RESID 143 (L): CA 56.183 56.183 56.118 0.065 RESID 143 (L): CB 40.186 40.186 42.052 -1.866 RESID 143 (L): H 8.735 8.735 9.204 -0.469 RESID 144 (S): N 114.479 114.479 114.767 -0.288 RESID 144 (S): CA 60.242 60.242 61.885 -1.643 RESID 144 (S): CB 61.694 61.694 62.466 -0.772 RESID 144 (S): H 8.140 8.140 7.925 0.215 RESID 145 (N): N 117.299 117.299 118.910 -1.611 RESID 145 (N): C 175.940 175.940 175.590 0.350 RESID 145 (N): CA 54.269 54.269 54.292 -0.023 RESID 145 (N): CB 38.284 38.284 40.209 -1.925 RESID 145 (N): H 7.735 7.735 7.542 0.193 RESID 146 (I): N 112.479 112.479 112.245 0.234 RESID 146 (I): C 174.155 174.155 174.427 -0.272 RESID 146 (I): CA 60.838 60.838 61.299 -0.461 RESID 146 (I): CB 39.123 39.123 38.617 0.506 RESID 146 (I): H 7.489 7.489 7.289 0.200 RESID 147 (S): N 114.961 114.961 114.872 0.089 RESID 147 (S): CA 56.770 56.770 59.166 -2.396 RESID 147 (S): CB 64.077 64.077 65.816 -1.739 RESID 147 (S): H 7.794 7.794 8.054 -0.260 RESID 148 (S): C 174.292 174.292 173.639 0.653 RESID 148 (S): CA 58.192 58.192 60.067 -1.875 RESID 148 (S): CB 62.840 62.840 61.703 1.137 RESID 149 (K): N 122.096 122.096 119.288 2.808 RESID 149 (K): CA 54.607 54.607 53.545 1.062 RESID 149 (K): CB 33.707 33.707 33.994 -0.287 RESID 149 (K): H 8.049 8.049 7.557 0.492 RESID 150 (E): N 120.070 120.070 119.022 1.048 RESID 150 (E): C 174.162 174.162 176.067 -1.905 RESID 150 (E): CA 56.703 56.703 58.294 -1.591 RESID 150 (E): CB 29.037 29.037 30.580 -1.543 RESID 150 (E): H 8.613 8.613 8.639 -0.026 RESID 151 (I): N 118.006 118.006 116.825 1.181 RESID 151 (I): C 175.069 175.069 174.562 0.507 RESID 151 (I): CA 59.088 59.088 59.743 -0.655 RESID 151 (I): CB 39.773 39.773 41.366 -1.593 RESID 151 (I): H 6.873 6.873 7.389 -0.516 RESID 152 (V): N 117.278 117.278 124.325 -7.047 RESID 152 (V): CA 56.340 56.340 57.418 -1.078 RESID 152 (V): CB 33.340 33.340 35.731 -2.391 RESID 152 (V): H 8.401 8.401 8.820 -0.419 RESID 153 (P): C 175.090 175.090 176.085 -0.995 RESID 153 (P): CA 60.885 60.885 62.469 -1.585 RESID 153 (P): CB 31.113 31.113 31.644 -0.531 RESID 154 (V): N 124.951 124.951 115.725 9.226 RESID 154 (V): C 174.325 174.325 174.065 0.260 RESID 154 (V): CA 59.700 59.700 58.721 0.979 RESID 154 (V): CB 35.364 35.364 35.643 -0.279 RESID 154 (V): H 9.206 9.206 8.656 0.550 RESID 155 (L): N 122.272 122.272 122.953 -0.681 RESID 155 (L): C 174.865 174.865 174.760 0.105 RESID 155 (L): CA 52.543 52.543 53.388 -0.845 RESID 155 (L): CB 43.016 43.016 43.947 -0.931 RESID 155 (L): H 7.818 7.818 8.282 -0.464 RESID 156 (N): N 126.663 126.663 125.953 0.710 RESID 156 (N): C 174.956 174.956 173.964 0.992 RESID 156 (N): CA 51.381 51.381 51.865 -0.484 RESID 156 (N): CB 38.588 38.588 40.831 -2.243 RESID 156 (N): H 9.256 9.256 9.004 0.252 RESID 157 (V): N 126.547 126.547 126.367 0.180 RESID 157 (V): C 174.990 174.990 175.150 -0.160 RESID 157 (V): CA 62.737 62.737 61.609 1.128 RESID 157 (V): CB 33.901 33.901 33.910 -0.009 RESID 157 (V): H 8.730 8.730 8.808 -0.078 RESID 158 (N): N 122.925 122.925 124.813 -1.888 RESID 158 (N): C 174.151 174.151 175.230 -1.079 RESID 158 (N): CA 53.155 53.155 54.515 -1.360 RESID 158 (N): CB 40.955 40.955 39.878 1.077 RESID 158 (N): H 8.086 8.086 8.930 -0.844 RESID 159 (Q): N 118.639 118.639 116.919 1.720 RESID 159 (Q): C 174.146 174.146 173.794 0.352 RESID 159 (Q): CA 54.960 54.960 54.340 0.620 RESID 159 (Q): CB 33.259 33.259 32.701 0.558 RESID 159 (Q): H 8.013 8.013 7.696 0.317 RESID 160 (A): N 121.359 121.359 124.356 -2.997 RESID 160 (A): C 176.623 176.623 175.581 1.042 RESID 160 (A): CA 51.336 51.336 51.737 -0.401 RESID 160 (A): CB 20.748 20.748 22.496 -1.748 RESID 160 (A): H 8.277 8.277 8.449 -0.172 RESID 161 (T): N 115.028 115.028 111.581 3.447 RESID 161 (T): CA 59.988 59.988 60.026 -0.038 RESID 161 (T): CB 69.766 69.766 72.234 -2.468 RESID 161 (T): H 9.101 9.101 8.855 0.246 RESID 162 (I): C 175.079 175.079 174.618 0.461 RESID 162 (I): CA 62.025 62.025 60.451 1.574 RESID 162 (I): CB 39.360 39.360 41.518 -2.158 RESID 163 (F): N 128.730 128.730 125.571 3.159 RESID 163 (F): CA 59.063 59.063 56.748 2.315 RESID 163 (F): CB 39.535 39.535 43.270 -3.735 RESID 163 (F): H 9.310 9.310 9.252 0.058 RESID 165 (I): C 175.305 175.305 175.643 -0.338 RESID 165 (I): CA 60.713 60.713 61.540 -0.827 RESID 165 (I): CB 38.555 38.555 39.370 -0.815 RESID 166 (D): N 124.971 124.971 120.673 4.298 RESID 166 (D): C 175.583 175.583 175.016 0.567 RESID 166 (D): CA 53.988 53.988 53.119 0.869 RESID 166 (D): CB 41.109 41.109 41.903 -0.794 RESID 166 (D): H 8.400 8.400 8.239 0.161 RESID 167 (Q): N 122.323 122.323 122.027 0.296 RESID 167 (Q): C 175.699 175.699 174.975 0.724 RESID 167 (Q): CA 55.012 55.012 56.380 -1.368 RESID 167 (Q): CB 28.830 28.830 29.513 -0.683 RESID 167 (Q): H 8.379 8.379 8.462 -0.083 RESID 168 (V): N 122.545 122.545 124.780 -2.235 RESID 168 (V): C 176.586 176.586 176.439 0.147 RESID 168 (V): CA 62.315 62.315 60.784 1.531 RESID 168 (V): CB 31.976 31.976 34.392 -2.416 RESID 168 (V): H 8.097 8.097 8.009 0.088 RESID 169 (G): N 112.864 112.864 112.614 0.250 RESID 169 (G): CA 44.508 44.508 44.133 0.374 RESID 169 (G): H 8.349 8.349 8.487 -0.138 RESID 171 (L): C 177.338 177.338 175.437 1.901 RESID 171 (L): CA 54.598 54.598 55.335 -0.737 RESID 171 (L): CB 40.893 40.893 42.536 -1.643 RESID 172 (S): N 117.418 117.418 118.070 -0.652 RESID 172 (S): C 172.759 172.759 173.819 -1.060 RESID 172 (S): CA 57.862 57.862 56.603 1.259 RESID 172 (S): CB 63.116 63.116 64.406 -1.290 RESID 172 (S): H 7.985 7.985 6.835 1.150 RESID 173 (T): N 116.665 116.665 115.061 1.604 RESID 173 (T): C 173.571 173.571 173.770 -0.199 RESID 173 (T): CA 61.126 61.126 62.054 -0.928 RESID 173 (T): CB 69.260 69.260 67.908 1.352 RESID 173 (T): H 7.922 7.922 7.950 -0.028 RESID 174 (F): N 125.740 125.740 123.273 2.467 RESID 174 (F): CA 54.742 54.742 53.960 0.782 RESID 174 (F): CB 38.364 38.364 38.195 0.169 RESID 174 (F): H 8.618 8.618 7.601 1.017 RESID 175 (P): C 178.235 178.235 175.467 2.768 RESID 175 (P): CA 61.555 61.555 62.872 -1.317 RESID 175 (P): CB 31.606 31.606 31.812 -0.206 RESID 176 (F): N 119.598 119.598 121.279 -1.681 RESID 176 (F): C 178.361 178.361 177.809 0.552 RESID 176 (F): CA 59.631 59.631 57.992 1.639 RESID 176 (F): CB 39.493 39.493 40.603 -1.110 RESID 176 (F): H 9.179 9.179 8.752 0.427 RESID 177 (V): N 121.283 121.283 124.863 -3.580 RESID 177 (V): C 174.922 174.922 176.745 -1.823 RESID 177 (V): CA 62.670 62.670 66.989 -4.319 RESID 177 (V): CB 31.437 31.437 32.186 -0.749 RESID 177 (V): H 9.408 9.408 8.857 0.551 RESID 178 (Y): N 116.602 116.602 118.141 -1.539 RESID 178 (Y): C 176.839 176.839 178.216 -1.377 RESID 178 (Y): CA 56.575 56.575 61.220 -4.645 RESID 178 (Y): CB 35.764 35.764 38.270 -2.506 RESID 178 (Y): H 6.166 6.166 8.259 -2.093 RESID 179 (K): N 118.114 118.114 119.204 -1.090 RESID 179 (K): C 176.384 176.384 176.772 -0.388 RESID 179 (K): CA 57.540 57.540 58.563 -1.023 RESID 179 (K): CB 31.024 31.024 32.055 -1.031 RESID 179 (K): H 7.554 7.554 8.482 -0.928 RESID 180 (Y): N 117.346 117.346 114.588 2.758 RESID 180 (Y): C 174.479 174.479 175.153 -0.674 RESID 180 (Y): CA 57.407 57.407 56.940 0.467 RESID 180 (Y): CB 38.020 38.020 38.642 -0.622 RESID 180 (Y): H 7.788 7.788 7.761 0.027 N HA C CA CB H RESID 14 (D): -0.437 ----- -0.197 -0.821 0.446 0.745 RESID 15 (S): -2.582 ----- -0.048 -0.290 -0.145 0.416 RESID 16 (V): 1.976 ----- -0.281 -2.356 -0.773 -0.227 RESID 17 (F): 5.854 ----- 0.988 2.683 0.167 0.504 RESID 18 (L): -1.724 ----- -1.728 0.352 1.733 0.507 RESID 19 (Q): 8.571 ----- ----- 0.590 1.346 1.385 RESID 20 (P): ----- ----- 1.164 -1.277 -2.472 ----- RESID 21 (W): 6.657 ----- 0.444 1.330 1.350 0.637 RESID 22 (I): 4.678 ----- -0.462 1.074 0.187 0.340 RESID 23 (K): 0.884 ----- -0.344 0.298 -0.915 1.274 RESID 24 (A): -1.460 ----- -0.484 -0.761 -0.920 0.325 RESID 25 (L): 0.529 ----- 1.395 0.021 -0.488 0.039 RESID 26 (I): 1.984 ----- 1.172 -1.664 -2.179 0.294 RESID 27 (E): 1.078 ----- -0.081 -0.753 -1.077 0.008 RESID 28 (D): 2.496 ----- 0.363 -0.229 -0.436 0.076 RESID 29 (N): 1.216 ----- -0.416 1.288 0.614 -0.252 RESID 30 (S): 0.107 ----- -1.293 -1.781 0.255 0.290 RESID 31 (E): -0.885 ----- 0.026 -0.023 1.504 -0.052 RESID 32 (H): 0.826 ----- -1.028 -2.848 0.012 0.197 RESID 33 (D): 4.039 ----- -2.042 -1.728 -0.332 -0.571 RESID 34 (Q): 2.218 ----- -1.369 0.113 -1.577 0.232 RESID 35 (Y): -1.231 ----- 0.061 -1.922 -1.820 0.369 RESID 36 (H): -7.213 ----- ----- -2.955 -1.015 -0.373 RESID 37 (P): ----- ----- 0.271 -1.909 -0.304 ----- RESID 38 (S): 6.265 ----- 0.389 -0.036 -0.503 0.481 RESID 39 (G): 5.061 ----- 0.961 0.167 ----- 1.053 RESID 40 (H): 4.980 ----- 0.879 0.128 -6.410 0.958 RESID 41 (V): 0.673 ----- 0.840 0.071 -3.025 -0.791 RESID 42 (I): -1.371 ----- ----- 0.630 -0.680 -0.793 RESID 43 (P): ----- ----- 0.329 -0.690 0.032 ----- RESID 44 (S): 0.729 ----- -0.371 -0.545 -0.592 0.129 RESID 45 (L): 0.949 ----- 0.954 -1.040 -1.592 1.652 RESID 46 (T): 0.396 ----- -0.223 -0.124 0.524 0.433 RESID 47 (K): -1.145 ----- 0.781 -0.797 -1.089 0.018 RESID 48 (Q): 2.082 ----- 0.367 -0.653 -1.069 -0.308 RESID 49 (D): 1.577 ----- -2.669 0.374 0.622 -0.201 RESID 50 (L): -5.314 ----- -1.406 -1.240 -0.615 -0.902 RESID 51 (A): -2.591 ----- 0.493 -0.837 -1.060 -0.143 RESID 52 (L): -1.887 ----- ----- -0.828 -0.281 -0.824 RESID 53 (P): ----- ----- -0.356 0.361 -0.194 ----- RESID 54 (H): 0.960 ----- 0.501 0.412 0.529 -0.355 RESID 55 (M): -1.325 ----- -0.516 -1.189 -0.258 0.124 RESID 56 (S): -0.475 ----- ----- -0.442 -1.200 -0.445 RESID 57 (P): ----- ----- 0.297 -0.914 -0.870 ----- RESID 58 (T): 3.225 ----- 0.746 -0.712 -0.250 -0.344 RESID 59 (I): 4.337 ----- -1.231 0.551 -0.901 -0.336 RESID 60 (L): -7.400 ----- 1.851 -1.417 -1.526 -0.408 RESID 61 (T): -1.144 ----- -1.079 -0.779 0.932 -0.479 RESID 62 (N): -0.055 ----- ----- -0.811 -0.980 -0.445 RESID 63 (P): ----- ----- -1.219 -0.700 -0.096 ----- RESID 64 (C): -3.205 ----- -4.984 -3.423 -0.746 -0.991 RESID 65 (H): -6.129 ----- 0.422 -1.053 -1.544 -0.595 RESID 66 (F): -2.726 ----- -0.047 -0.004 -0.223 0.347 RESID 67 (A): -2.969 ----- 0.391 -0.674 1.258 -0.578 RESID 68 (K): -3.577 ----- 0.325 -0.478 -0.229 0.182 RESID 69 (I): -1.204 ----- 0.751 -0.691 -0.571 1.088 RESID 70 (T): 0.065 ----- 0.921 -1.246 -2.625 0.078 RESID 71 (K): 3.215 ----- -0.222 -0.097 -0.271 -0.119 RESID 72 (F): 1.068 ----- -0.671 0.669 -1.693 0.102 RESID 73 (Y): 1.318 ----- 0.744 0.840 -0.345 0.230 RESID 74 (N): -2.016 ----- -0.040 -0.916 -2.547 -0.109 RESID 75 (V): 1.810 ----- 1.038 1.374 -1.430 -0.840 RESID 76 (C): -1.824 ----- ----- -0.770 -1.864 0.125 RESID 78 (Y): 0.061 ----- -1.143 0.733 -0.128 0.159 RESID 79 (K): -1.305 ----- -0.511 0.062 -0.791 -0.044 RESID 80 (V): -6.357 ----- -1.887 0.204 -0.490 -0.567 RESID 81 (Y): 2.923 ----- 1.275 1.363 -2.433 -0.506 RESID 82 (A): 3.915 ----- -0.859 0.830 1.202 0.085 RESID 83 (S): -1.229 ----- 1.493 0.468 0.141 0.420 RESID 84 (I): -4.146 ----- -0.056 -1.001 -1.494 -0.340 RESID 85 (R): -4.809 ----- -0.010 -2.355 -1.415 0.458 RESID 86 (D): -4.236 ----- -0.498 -1.089 -2.715 -0.612 RESID 87 (S): -3.950 ----- -0.839 -0.788 -0.879 -2.154 RESID 88 (S): 2.349 ----- -1.362 2.168 2.484 0.441 RESID 89 (H): 1.368 ----- -0.956 0.800 3.909 1.474 RESID 90 (Q): -3.810 ----- 1.704 -1.184 0.732 -0.745 RESID 91 (I): -0.390 ----- -1.634 1.700 -1.694 0.117 RESID 92 (L): -1.061 ----- 0.163 -0.367 -1.582 -1.563 RESID 93 (V): -4.997 ----- -0.712 -0.665 0.187 -0.015 RESID 94 (E): 0.866 ----- ----- 0.078 -1.352 -0.474 RESID 95 (F): ----- ----- -0.456 0.653 -3.751 ----- RESID 96 (S): 1.906 ----- -2.468 -0.532 0.429 -0.539 RESID 97 (Q): -2.036 ----- 1.253 -1.021 -1.706 -0.119 RESID 98 (E): 2.580 ----- -1.376 -0.275 -0.613 0.051 RESID 99 (C): 2.020 ----- 1.571 -1.763 0.371 0.081 RESID 100 (V): 0.603 ----- 0.155 -0.094 -0.374 0.876 RESID 101 (S): 0.423 ----- 1.206 -0.573 -0.696 0.476 RESID 102 (N): 0.924 ----- 0.712 0.428 -0.597 0.374 RESID 103 (F): 2.570 ----- 0.516 -0.405 -0.157 -0.121 RESID 104 (E): 1.374 ----- 0.596 -0.202 -1.293 0.120 RESID 105 (R): 0.915 ----- -0.381 -0.920 -0.888 0.342 RESID 106 (T): 1.595 ----- -0.505 -0.380 0.079 -0.213 RESID 107 (H): 1.034 ----- 0.313 -0.126 -0.624 0.221 RESID 108 (N): 1.858 ----- -0.932 -0.736 0.468 -0.080 RESID 109 (C): -0.818 ----- -1.673 -1.244 -1.472 -0.093 RESID 110 (R): -2.824 ----- 1.246 -0.813 -0.613 -0.339 RESID 111 (I): 2.438 ----- ----- 0.254 0.244 0.969 RESID 112 (T): -0.720 ----- 1.317 -0.804 -0.559 -1.094 RESID 113 (S): 1.161 ----- -0.552 0.654 -0.415 0.077 RESID 114 (E): -2.402 ----- ----- -0.504 -0.529 -0.539 RESID 115 (T): 3.256 ----- 0.932 -0.837 -0.693 -0.418 RESID 116 (T): 1.274 ----- 0.531 -0.300 -0.785 -0.565 RESID 117 (N): 2.409 ----- 0.212 2.235 0.068 0.123 RESID 118 (C): -1.697 ----- 0.968 -0.145 -3.010 -0.153 RESID 119 (L): 5.876 ----- -1.084 1.055 -1.703 0.263 RESID 120 (M): 5.786 ----- 0.037 -1.031 ----- 0.229 RESID 121 (I): -6.378 ----- 1.292 -4.217 -2.892 -0.687 RESID 122 (I): -3.059 ----- 0.027 -0.631 -0.128 0.089 RESID 123 (G): -2.556 ----- -1.643 -1.001 ----- -0.462 RESID 124 (D): -0.720 ----- 0.386 -1.052 -0.842 -0.632 RESID 125 (A): 0.391 ----- 0.418 -1.240 -0.054 0.736 RESID 126 (D): 1.422 ----- -0.552 -0.126 -1.080 -0.282 RESID 127 (L): 5.217 ----- -2.085 -0.119 0.382 0.756 RESID 128 (V): 0.627 ----- -1.578 -1.849 -1.828 -0.367 RESID 129 (Y): -7.407 ----- 0.257 0.504 1.718 -0.197 RESID 130 (V): 2.419 ----- -0.473 -0.080 -0.863 0.147 RESID 131 (T): 0.023 ----- 0.042 0.068 -0.188 -0.413 RESID 132 (N): -0.844 ----- ----- -0.105 0.150 0.055 RESID 133 (S): ----- ----- -0.072 -0.478 ----- ----- RESID 134 (R): 1.849 ----- -0.331 -1.911 -1.299 -0.559 RESID 135 (A): 0.503 ----- 0.312 0.091 -2.223 0.313 RESID 136 (M): 0.129 ----- 0.720 1.104 -0.833 -0.208 RESID 137 (S): 0.361 ----- -0.351 -0.581 -0.603 -0.015 RESID 138 (H): 2.421 ----- -1.852 0.463 -1.091 0.432 RESID 139 (F): -1.729 ----- -1.606 -0.145 -1.014 -0.107 RESID 140 (K): -5.456 ----- 0.774 -0.697 -1.576 -0.584 RESID 141 (I): -3.815 ----- -0.357 -0.774 1.056 -0.590 RESID 142 (S): -6.295 ----- 0.734 -3.284 -0.900 -0.517 RESID 143 (L): -1.957 ----- 0.825 0.065 -1.866 -0.469 RESID 144 (S): -0.288 ----- ----- -1.643 -0.772 0.215 RESID 145 (N): -1.611 ----- 0.350 -0.023 -1.925 0.193 RESID 146 (I): 0.234 ----- -0.272 -0.461 0.506 0.200 RESID 147 (S): 0.089 ----- ----- -2.396 -1.739 -0.260 RESID 148 (S): ----- ----- 0.653 -1.875 1.137 ----- RESID 149 (K): 2.808 ----- ----- 1.062 -0.287 0.492 RESID 150 (E): 1.048 ----- -1.905 -1.591 -1.543 -0.026 RESID 151 (I): 1.181 ----- 0.507 -0.655 -1.593 -0.516 RESID 152 (V): -7.047 ----- ----- -1.078 -2.391 -0.419 RESID 153 (P): ----- ----- -0.995 -1.585 -0.531 ----- RESID 154 (V): 9.226 ----- 0.260 0.979 -0.279 0.550 RESID 155 (L): -0.681 ----- 0.105 -0.845 -0.931 -0.464 RESID 156 (N): 0.710 ----- 0.992 -0.484 -2.243 0.252 RESID 157 (V): 0.180 ----- -0.160 1.128 -0.009 -0.078 RESID 158 (N): -1.888 ----- -1.079 -1.360 1.077 -0.844 RESID 159 (Q): 1.720 ----- 0.352 0.620 0.558 0.317 RESID 160 (A): -2.997 ----- 1.042 -0.401 -1.748 -0.172 RESID 161 (T): 3.447 ----- ----- -0.038 -2.468 0.246 RESID 162 (I): ----- ----- 0.461 1.574 -2.158 ----- RESID 163 (F): 3.159 ----- ----- 2.315 -3.735 0.058 RESID 165 (I): ----- ----- -0.338 -0.827 -0.815 ----- RESID 166 (D): 4.298 ----- 0.567 0.869 -0.794 0.161 RESID 167 (Q): 0.296 ----- 0.724 -1.368 -0.683 -0.083 RESID 168 (V): -2.235 ----- 0.147 1.531 -2.416 0.088 RESID 169 (G): 0.250 ----- ----- 0.374 ----- -0.138 RESID 171 (L): ----- ----- 1.901 -0.737 -1.643 ----- RESID 172 (S): -0.652 ----- -1.060 1.259 -1.290 1.150 RESID 173 (T): 1.604 ----- -0.199 -0.928 1.352 -0.028 RESID 174 (F): 2.467 ----- ----- 0.782 0.169 1.017 RESID 175 (P): ----- ----- 2.768 -1.317 -0.206 ----- RESID 176 (F): -1.681 ----- 0.552 1.639 -1.110 0.427 RESID 177 (V): -3.580 ----- -1.823 -4.319 -0.749 0.551 RESID 178 (Y): -1.539 ----- -1.377 -4.645 -2.506 -2.093 RESID 179 (K): -1.090 ----- -0.388 -1.023 -1.031 -0.928 RESID 180 (Y): 2.758 ----- -0.674 0.467 -0.622 0.027 DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 150 Average Difference: -0.066 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 146 Average Difference: 0.090 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 165 Average Difference: 0.419 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 160 Average Difference: 0.717 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 150 Average Difference: 0.030 +/- 0.585 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.309 -0.009 RESID 13 (T): CA 61.472 61.472 61.284 0.188 RESID 13 (T): CB 69.201 69.201 69.559 -0.358 RESID 14 (D): N 123.228 123.228 123.867 -0.639 RESID 14 (D): C 176.245 176.245 176.868 -0.623 RESID 14 (D): CA 53.996 53.996 54.770 -0.774 RESID 14 (D): CB 41.601 41.601 41.583 0.018 RESID 14 (D): H 8.321 8.321 7.717 0.604 RESID 15 (S): N 115.463 115.463 117.247 -1.784 RESID 15 (S): C 175.991 175.991 176.250 -0.259 RESID 15 (S): CA 58.020 58.020 59.819 -1.800 RESID 15 (S): CB 63.080 63.080 63.415 -0.335 RESID 15 (S): H 8.403 8.403 8.356 0.047 RESID 16 (V): N 124.538 124.538 123.228 1.310 RESID 16 (V): C 176.097 176.097 176.805 -0.708 RESID 16 (V): CA 62.750 62.750 65.074 -2.324 RESID 16 (V): CB 30.859 30.859 31.737 -0.878 RESID 16 (V): H 8.139 8.139 7.608 0.531 RESID 17 (F): N 119.242 119.242 112.197 7.045 RESID 17 (F): C 176.086 176.086 174.896 1.190 RESID 17 (F): CA 58.934 58.934 55.739 3.195 RESID 17 (F): CB 38.133 38.133 37.508 0.625 RESID 17 (F): H 7.575 7.575 6.510 1.065 RESID 18 (L): N 121.292 121.292 120.296 0.996 RESID 18 (L): C 173.871 173.871 175.731 -1.860 RESID 18 (L): CA 54.048 54.048 53.190 0.858 RESID 18 (L): CB 41.529 41.529 41.471 0.058 RESID 18 (L): H 7.586 7.586 7.300 0.286 RESID 19 (Q): N 128.124 128.124 119.887 8.237 RESID 19 (Q): CA 53.131 53.131 54.363 -1.232 RESID 19 (Q): CB 30.299 30.299 28.119 2.180 RESID 19 (Q): H 8.893 8.893 7.503 1.390 RESID 20 (P): C 176.974 176.974 176.217 0.757 RESID 20 (P): CA 62.459 62.459 63.510 -1.051 RESID 20 (P): CB 29.693 29.693 31.914 -2.221 RESID 21 (W): N 126.042 126.042 121.680 4.362 RESID 21 (W): C 176.624 176.624 176.162 0.462 RESID 21 (W): CA 58.241 58.241 57.202 1.039 RESID 21 (W): CB 31.457 31.457 30.335 1.122 RESID 21 (W): H 9.813 9.813 9.277 0.536 RESID 22 (I): N 128.281 128.281 123.227 5.054 RESID 22 (I): C 176.776 176.776 177.225 -0.449 RESID 22 (I): CA 66.628 66.628 65.261 1.367 RESID 22 (I): CB 37.455 37.455 37.367 0.088 RESID 22 (I): H 8.438 8.438 8.204 0.234 RESID 23 (K): N 121.661 121.661 121.322 0.339 RESID 23 (K): C 177.812 177.812 178.301 -0.489 RESID 23 (K): CA 60.467 60.467 59.877 0.590 RESID 23 (K): CB 31.055 31.055 31.840 -0.785 RESID 23 (K): H 9.062 9.062 7.805 1.257 RESID 24 (A): N 120.454 120.454 121.102 -0.648 RESID 24 (A): C 179.285 179.285 179.770 -0.485 RESID 24 (A): CA 54.076 54.076 54.731 -0.655 RESID 24 (A): CB 17.220 17.220 18.115 -0.895 RESID 24 (A): H 8.447 8.447 8.172 0.275 RESID 25 (L): N 120.482 120.482 120.546 -0.064 RESID 25 (L): C 180.269 180.269 178.542 1.727 RESID 25 (L): CA 58.102 58.102 58.177 -0.075 RESID 25 (L): CB 41.636 41.636 42.143 -0.507 RESID 25 (L): H 8.071 8.071 7.758 0.313 RESID 26 (I): N 119.868 119.868 113.787 6.081 RESID 26 (I): C 179.617 179.617 177.762 1.855 RESID 26 (I): CA 63.547 63.547 63.839 -0.292 RESID 26 (I): CB 35.786 35.786 37.657 -1.871 RESID 26 (I): H 8.158 8.158 7.806 0.352 RESID 27 (E): N 122.067 122.067 121.192 0.875 RESID 27 (E): C 179.103 179.103 179.128 -0.025 RESID 27 (E): CA 59.138 59.138 59.362 -0.224 RESID 27 (E): CB 28.461 28.461 29.644 -1.183 RESID 27 (E): H 8.543 8.543 8.022 0.521 RESID 28 (D): N 119.228 119.228 118.046 1.182 RESID 28 (D): C 176.992 176.992 177.119 -0.127 RESID 28 (D): CA 55.657 55.657 55.942 -0.285 RESID 28 (D): CB 40.403 40.403 41.309 -0.905 RESID 28 (D): H 8.396 8.396 8.285 0.111 RESID 29 (N): N 117.545 117.545 117.526 0.019 RESID 29 (N): C 174.277 174.277 175.556 -1.279 RESID 29 (N): CA 53.694 53.694 52.634 1.060 RESID 29 (N): CB 40.069 40.069 39.595 0.474 RESID 29 (N): H 7.536 7.536 8.095 -0.559 RESID 30 (S): N 115.444 115.444 116.203 -0.759 RESID 30 (S): C 173.942 173.942 174.989 -1.047 RESID 30 (S): CA 58.804 58.804 60.438 -1.634 RESID 30 (S): CB 63.838 63.838 63.785 0.053 RESID 30 (S): H 7.704 7.704 8.392 -0.688 RESID 31 (E): N 122.456 122.456 123.339 -0.883 RESID 31 (E): C 176.234 176.234 176.900 -0.666 RESID 31 (E): CA 55.633 55.633 55.517 0.116 RESID 31 (E): CB 29.619 29.619 28.301 1.318 RESID 31 (E): H 8.287 8.287 8.376 -0.089 RESID 32 (H): N 120.953 120.953 120.811 0.142 RESID 32 (H): C 174.779 174.779 174.850 -0.071 RESID 32 (H): CA 56.355 56.355 58.802 -2.447 RESID 32 (H): CB 29.467 29.467 30.115 -0.648 RESID 32 (H): H 8.207 8.207 8.091 0.116 RESID 33 (D): N 120.471 120.471 115.251 5.220 RESID 33 (D): C 175.225 175.225 176.443 -1.218 RESID 33 (D): CA 54.277 54.277 54.028 0.249 RESID 33 (D): CB 40.007 40.007 39.277 0.730 RESID 33 (D): H 8.256 8.256 7.978 0.278 RESID 34 (Q): N 118.522 118.522 116.979 1.543 RESID 34 (Q): C 175.275 175.275 175.225 0.050 RESID 34 (Q): CA 55.388 55.388 54.810 0.578 RESID 34 (Q): CB 28.586 28.586 29.360 -0.774 RESID 34 (Q): H 7.854 7.854 7.459 0.395 RESID 35 (Y): N 120.831 120.831 122.104 -1.273 RESID 35 (Y): C 174.882 174.882 175.327 -0.445 RESID 35 (Y): CA 56.752 56.752 59.038 -2.286 RESID 35 (Y): CB 36.712 36.712 39.022 -2.310 RESID 35 (Y): H 8.072 8.072 7.423 0.649 RESID 36 (H): N 121.429 121.429 127.233 -5.804 RESID 36 (H): CA 53.280 53.280 56.929 -3.649 RESID 36 (H): CB 29.223 29.223 29.911 -0.688 RESID 36 (H): H 7.788 7.788 8.093 -0.305 RESID 37 (P): C 177.021 177.021 176.780 0.241 RESID 37 (P): CA 62.947 62.947 65.018 -2.071 RESID 37 (P): CB 31.735 31.735 32.006 -0.271 RESID 38 (S): N 117.550 117.550 111.622 5.928 RESID 38 (S): C 174.281 174.281 174.310 -0.029 RESID 38 (S): CA 57.494 57.494 57.733 -0.239 RESID 38 (S): CB 63.795 63.795 64.302 -0.507 RESID 38 (S): H 8.808 8.808 8.540 0.268 RESID 39 (G): N 113.547 113.547 109.062 4.485 RESID 39 (G): C 173.690 173.690 172.941 0.749 RESID 39 (G): CA 44.463 44.463 44.644 -0.181 RESID 39 (G): H 8.564 8.564 7.529 1.035 RESID 40 (H): N 121.529 121.529 119.617 1.912 RESID 40 (H): C 175.794 175.794 174.962 0.832 RESID 40 (H): CA 55.796 55.796 55.806 -0.010 RESID 40 (H): CB 26.887 26.887 33.902 -7.015 RESID 40 (H): H 9.071 9.071 8.290 0.781 RESID 41 (V): N 115.423 115.423 121.161 -5.738 RESID 41 (V): C 176.247 176.247 175.113 1.134 RESID 41 (V): CA 62.424 62.424 63.862 -1.438 RESID 41 (V): CB 31.201 31.201 33.700 -2.499 RESID 41 (V): H 8.201 8.201 8.909 -0.708 RESID 42 (I): N 120.213 120.213 119.041 1.172 RESID 42 (I): CA 58.655 58.655 57.949 0.706 RESID 42 (I): CB 39.579 39.579 39.657 -0.079 RESID 42 (I): H 7.305 7.305 7.925 -0.620 RESID 43 (P): C 177.076 177.076 176.848 0.228 RESID 43 (P): CA 62.446 62.446 63.136 -0.690 RESID 43 (P): CB 32.486 32.486 32.430 0.056 RESID 44 (S): N 116.530 116.530 116.036 0.494 RESID 44 (S): C 173.398 173.398 173.953 -0.555 RESID 44 (S): CA 57.636 57.636 58.194 -0.558 RESID 44 (S): CB 63.032 63.032 63.633 -0.601 RESID 44 (S): H 8.436 8.436 8.324 0.112 RESID 45 (L): N 127.441 127.441 126.928 0.513 RESID 45 (L): C 178.103 178.103 177.320 0.783 RESID 45 (L): CA 52.534 52.534 54.044 -1.510 RESID 45 (L): CB 42.737 42.737 43.628 -0.891 RESID 45 (L): H 9.947 9.947 8.332 1.615 RESID 46 (T): N 114.571 114.571 114.211 0.360 RESID 46 (T): C 175.217 175.217 175.461 -0.244 RESID 46 (T): CA 60.441 60.441 60.497 -0.056 RESID 46 (T): CB 71.156 71.156 70.670 0.486 RESID 46 (T): H 9.328 9.328 8.642 0.686 RESID 47 (K): N 120.404 120.404 121.542 -1.138 RESID 47 (K): C 179.434 179.434 178.678 0.756 RESID 47 (K): CA 59.340 59.340 60.256 -0.916 RESID 47 (K): CB 30.960 30.960 32.072 -1.112 RESID 47 (K): H 8.690 8.690 8.682 0.008 RESID 48 (Q): N 119.487 119.487 117.393 2.094 RESID 48 (Q): C 178.691 178.691 178.382 0.309 RESID 48 (Q): CA 58.356 58.356 59.058 -0.702 RESID 48 (Q): CB 27.365 27.365 28.421 -1.056 RESID 48 (Q): H 8.082 8.082 8.443 -0.361 RESID 49 (D): N 122.541 122.541 121.069 1.472 RESID 49 (D): C 175.759 175.759 178.423 -2.664 RESID 49 (D): CA 57.516 57.516 56.922 0.594 RESID 49 (D): CB 41.147 41.147 40.589 0.558 RESID 49 (D): H 7.743 7.743 7.868 -0.125 RESID 50 (L): N 113.803 113.803 119.048 -5.245 RESID 50 (L): C 178.243 178.243 178.970 -0.727 RESID 50 (L): CA 56.063 56.063 57.445 -1.382 RESID 50 (L): CB 41.162 41.162 41.673 -0.511 RESID 50 (L): H 7.307 7.307 8.170 -0.863 RESID 51 (A): N 120.417 120.417 121.812 -1.395 RESID 51 (A): C 178.660 178.660 177.891 0.769 RESID 51 (A): CA 53.718 53.718 54.212 -0.494 RESID 51 (A): CB 18.193 18.193 19.504 -1.311 RESID 51 (A): H 7.677 7.677 7.865 -0.188 RESID 52 (L): N 116.642 116.642 117.640 -0.998 RESID 52 (L): CA 51.307 51.307 52.018 -0.711 RESID 52 (L): CB 42.099 42.099 42.389 -0.290 RESID 52 (L): H 6.992 6.992 7.752 -0.760 RESID 53 (P): C 177.594 177.594 178.080 -0.486 RESID 53 (P): CA 65.466 65.466 64.924 0.543 RESID 53 (P): CB 31.761 31.761 32.047 -0.286 RESID 54 (H): N 112.752 112.752 111.934 0.818 RESID 54 (H): C 175.187 175.187 175.089 0.098 RESID 54 (H): CA 57.695 57.695 57.398 0.297 RESID 54 (H): CB 28.716 28.716 28.670 0.046 RESID 54 (H): H 8.274 8.274 8.222 0.052 RESID 55 (M): N 116.326 116.326 118.115 -1.789 RESID 55 (M): C 175.522 175.522 175.798 -0.276 RESID 55 (M): CA 53.185 53.185 54.189 -1.004 RESID 55 (M): CB 32.240 32.240 32.837 -0.597 RESID 55 (M): H 7.254 7.254 7.210 0.044 RESID 56 (S): N 116.685 116.685 117.491 -0.806 RESID 56 (S): CA 54.269 54.269 56.255 -1.986 RESID 56 (S): CB 63.227 63.227 64.158 -0.931 RESID 56 (S): H 7.038 7.038 7.386 -0.348 RESID 57 (P): C 178.714 178.714 178.264 0.450 RESID 57 (P): CA 64.333 64.333 65.531 -1.198 RESID 57 (P): CB 31.044 31.044 31.853 -0.809 RESID 58 (T): N 115.440 115.440 109.986 5.454 RESID 58 (T): C 175.811 175.811 175.849 -0.038 RESID 58 (T): CA 65.411 65.411 66.240 -0.829 RESID 58 (T): CB 68.208 68.208 68.589 -0.381 RESID 58 (T): H 7.560 7.560 8.356 -0.796 RESID 59 (I): N 122.823 122.823 114.574 8.249 RESID 59 (I): C 176.672 176.672 177.592 -0.920 RESID 59 (I): CA 64.230 64.230 62.179 2.051 RESID 59 (I): CB 37.283 37.283 38.385 -1.102 RESID 59 (I): H 7.182 7.182 7.535 -0.353 RESID 60 (L): N 113.853 113.853 122.204 -8.351 RESID 60 (L): C 179.288 179.288 178.273 1.015 RESID 60 (L): CA 56.589 56.589 57.182 -0.593 RESID 60 (L): CB 40.734 40.734 42.096 -1.362 RESID 60 (L): H 7.894 7.894 8.070 -0.176 RESID 61 (T): N 107.267 107.267 107.625 -0.358 RESID 61 (T): C 173.987 173.987 174.169 -0.182 RESID 61 (T): CA 61.516 61.516 61.268 0.248 RESID 61 (T): CB 69.919 69.919 68.987 0.932 RESID 61 (T): H 7.427 7.427 7.801 -0.374 RESID 62 (N): N 121.377 121.377 119.431 1.946 RESID 62 (N): CA 49.977 49.977 50.683 -0.706 RESID 62 (N): CB 39.885 39.885 40.333 -0.448 RESID 62 (N): H 7.368 7.368 7.802 -0.434 RESID 63 (P): C 176.868 176.868 178.324 -1.456 RESID 63 (P): CA 64.130 64.130 64.617 -0.487 RESID 63 (P): CB 32.275 32.275 32.209 0.066 RESID 64 (C): N 113.208 113.208 115.772 -2.564 RESID 64 (C): C 170.205 170.205 175.353 -5.148 RESID 64 (C): CA 56.943 56.943 61.143 -4.200 RESID 64 (C): CB 26.242 26.242 26.957 -0.715 RESID 64 (C): H 7.072 7.072 8.299 -1.227 RESID 65 (H): N 108.987 108.987 115.058 -6.071 RESID 65 (H): C 174.303 174.303 174.083 0.220 RESID 65 (H): CA 56.141 56.141 57.672 -1.530 RESID 65 (H): CB 28.565 28.565 30.165 -1.600 RESID 65 (H): H 6.651 6.651 7.537 -0.886 RESID 66 (F): N 116.823 116.823 120.242 -3.419 RESID 66 (F): C 174.308 174.308 173.764 0.544 RESID 66 (F): CA 56.990 56.990 56.734 0.256 RESID 66 (F): CB 41.535 41.535 42.327 -0.792 RESID 66 (F): H 7.548 7.548 7.985 -0.437 RESID 67 (A): N 119.242 119.242 123.398 -4.156 RESID 67 (A): C 175.495 175.495 175.290 0.205 RESID 67 (A): CA 50.842 50.842 51.300 -0.458 RESID 67 (A): CB 24.144 24.144 23.287 0.857 RESID 67 (A): H 8.646 8.646 9.376 -0.730 RESID 68 (K): N 118.338 118.338 121.739 -3.401 RESID 68 (K): C 176.011 176.011 175.819 0.192 RESID 68 (K): CA 54.557 54.557 54.510 0.047 RESID 68 (K): CB 34.575 34.575 33.628 0.947 RESID 68 (K): H 8.373 8.373 8.601 -0.228 RESID 69 (I): N 126.321 126.321 126.554 -0.233 RESID 69 (I): C 176.711 176.711 177.314 -0.603 RESID 69 (I): CA 61.581 61.581 62.567 -0.986 RESID 69 (I): CB 37.161 37.161 37.772 -0.611 RESID 69 (I): H 9.660 9.660 8.856 0.804 RESID 70 (T): N 118.154 118.154 119.822 -1.668 RESID 70 (T): C 175.076 175.076 174.375 0.701 RESID 70 (T): CA 60.883 60.883 61.867 -0.984 RESID 70 (T): CB 68.643 68.643 70.943 -2.300 RESID 70 (T): H 8.785 8.785 8.852 -0.067 RESID 71 (K): N 122.877 122.877 119.997 2.880 RESID 71 (K): C 173.355 173.355 173.347 0.008 RESID 71 (K): CA 56.459 56.459 56.423 0.036 RESID 71 (K): CB 34.142 34.142 33.910 0.232 RESID 71 (K): H 7.088 7.088 7.252 -0.164 RESID 72 (F): N 122.143 122.143 120.402 1.741 RESID 72 (F): C 175.071 175.071 174.347 0.724 RESID 72 (F): CA 57.980 57.980 55.481 2.499 RESID 72 (F): CB 39.359 39.359 40.654 -1.295 RESID 72 (F): H 8.530 8.530 7.884 0.646 RESID 73 (Y): N 123.208 123.208 119.931 3.277 RESID 73 (Y): C 176.295 176.295 175.615 0.680 RESID 73 (Y): CA 60.464 60.464 59.034 1.430 RESID 73 (Y): CB 39.634 39.634 39.645 -0.011 RESID 73 (Y): H 9.437 9.437 8.886 0.551 RESID 74 (N): N 113.786 113.786 114.020 -0.234 RESID 74 (N): C 172.652 172.652 172.715 -0.063 RESID 74 (N): CA 52.675 52.675 53.070 -0.395 RESID 74 (N): CB 39.801 39.801 40.150 -0.349 RESID 74 (N): H 7.993 7.993 7.995 -0.002 RESID 75 (V): N 124.913 124.913 119.432 5.481 RESID 75 (V): C 175.179 175.179 174.979 0.200 RESID 75 (V): CA 61.422 61.422 61.333 0.089 RESID 75 (V): CB 33.185 33.185 34.269 -1.084 RESID 75 (V): H 7.721 7.721 8.384 -0.663 RESID 76 (C): N 125.698 125.698 126.598 -0.900 RESID 76 (C): CA 57.694 57.694 58.157 -0.463 RESID 76 (C): CB 27.993 27.993 30.990 -2.997 RESID 76 (C): H 8.677 8.677 9.190 -0.513 RESID 78 (Y): N 109.730 109.730 110.396 -0.666 RESID 78 (Y): C 173.592 173.592 174.194 -0.602 RESID 78 (Y): CA 60.078 60.078 58.930 1.148 RESID 78 (Y): CB 35.627 35.627 35.755 -0.128 RESID 78 (Y): H 8.215 8.215 8.104 0.111 RESID 79 (K): N 119.181 119.181 118.390 0.791 RESID 79 (K): C 175.198 175.198 175.414 -0.216 RESID 79 (K): CA 55.243 55.243 54.809 0.434 RESID 79 (K): CB 33.522 33.522 37.289 -3.767 RESID 79 (K): H 7.695 7.695 7.739 -0.044 RESID 80 (V): N 118.700 118.700 122.105 -3.405 RESID 80 (V): C 172.953 172.953 174.659 -1.706 RESID 80 (V): CA 61.093 61.093 61.687 -0.594 RESID 80 (V): CB 34.048 34.048 33.527 0.521 RESID 80 (V): H 7.478 7.478 8.781 -1.303 RESID 81 (Y): N 128.065 128.065 130.524 -2.459 RESID 81 (Y): C 175.948 175.948 173.257 2.691 RESID 81 (Y): CA 57.836 57.836 55.630 2.206 RESID 81 (Y): CB 37.594 37.594 40.143 -2.549 RESID 81 (Y): H 8.851 8.851 8.750 0.101 RESID 82 (A): N 130.227 130.227 129.291 0.936 RESID 82 (A): C 174.291 174.291 174.877 -0.586 RESID 82 (A): CA 51.702 51.702 50.765 0.937 RESID 82 (A): CB 24.004 24.004 22.694 1.310 RESID 82 (A): H 9.673 9.673 8.803 0.870 RESID 83 (S): N 112.455 112.455 113.123 -0.668 RESID 83 (S): C 175.055 175.055 173.693 1.362 RESID 83 (S): CA 56.656 56.656 57.075 -0.420 RESID 83 (S): CB 65.405 65.405 65.661 -0.256 RESID 83 (S): H 8.975 8.975 8.488 0.487 RESID 84 (I): N 115.288 115.288 118.011 -2.723 RESID 84 (I): C 173.569 173.569 174.095 -0.526 RESID 84 (I): CA 57.822 57.822 58.454 -0.632 RESID 84 (I): CB 41.310 41.310 42.495 -1.185 RESID 84 (I): H 8.657 8.657 9.121 -0.464 RESID 85 (R): N 116.138 116.138 116.656 -0.518 RESID 85 (R): C 174.594 174.594 174.510 0.084 RESID 85 (R): CA 52.721 52.721 55.147 -2.425 RESID 85 (R): CB 33.188 33.188 33.714 -0.526 RESID 85 (R): H 9.306 9.306 8.035 1.271 RESID 86 (D): N 121.622 121.622 119.915 1.707 RESID 86 (D): C 175.804 175.804 176.232 -0.428 RESID 86 (D): CA 51.666 51.666 52.534 -0.868 RESID 86 (D): CB 38.969 38.969 41.668 -2.699 RESID 86 (D): H 7.506 7.506 8.757 -1.251 RESID 87 (S): N 109.487 109.487 114.751 -5.264 RESID 87 (S): C 174.343 174.343 174.301 0.042 RESID 87 (S): CA 59.775 59.775 60.020 -0.245 RESID 87 (S): CB 62.824 62.824 63.498 -0.674 RESID 87 (S): H 6.452 6.452 8.524 -2.072 RESID 88 (S): N 117.714 117.714 116.128 1.586 RESID 88 (S): C 172.322 172.322 174.117 -1.795 RESID 88 (S): CA 60.625 60.625 58.995 1.630 RESID 88 (S): CB 66.392 66.392 64.746 1.646 RESID 88 (S): H 8.852 8.852 8.279 0.573 RESID 89 (H): N 121.987 121.987 119.655 2.332 RESID 89 (H): C 173.253 173.253 173.636 -0.383 RESID 89 (H): CA 55.530 55.530 54.554 0.976 RESID 89 (H): CB 36.622 36.622 33.467 3.155 RESID 89 (H): H 9.568 9.568 8.805 0.763 RESID 90 (Q): N 112.816 112.816 119.069 -6.253 RESID 90 (Q): C 175.640 175.640 173.999 1.641 RESID 90 (Q): CA 53.060 53.060 54.864 -1.804 RESID 90 (Q): CB 32.977 32.977 31.376 1.601 RESID 90 (Q): H 7.942 7.942 8.736 -0.794 RESID 91 (I): N 119.354 119.354 119.848 -0.494 RESID 91 (I): C 172.309 172.309 173.093 -0.784 RESID 91 (I): CA 61.019 61.019 60.133 0.886 RESID 91 (I): CB 41.077 41.077 42.415 -1.338 RESID 91 (I): H 8.937 8.937 8.820 0.117 RESID 92 (L): N 125.414 125.414 127.248 -1.834 RESID 92 (L): C 175.848 175.848 175.468 0.380 RESID 92 (L): CA 55.084 55.084 55.279 -0.195 RESID 92 (L): CB 40.637 40.637 42.339 -1.702 RESID 92 (L): H 7.192 7.192 8.703 -1.511 RESID 93 (V): N 116.666 116.666 120.265 -3.599 RESID 93 (V): C 173.013 173.013 173.274 -0.261 RESID 93 (V): CA 58.637 58.637 59.455 -0.818 RESID 93 (V): CB 35.844 35.844 35.232 0.612 RESID 93 (V): H 9.225 9.225 8.790 0.435 RESID 94 (E): N 124.248 124.248 127.494 -3.246 RESID 94 (E): CA 53.418 53.418 53.692 -0.274 RESID 94 (E): CB 32.133 32.133 33.333 -1.200 RESID 94 (E): H 8.549 8.549 8.873 -0.324 RESID 95 (F): C 175.472 175.472 176.252 -0.780 RESID 95 (F): CA 56.710 56.710 56.694 0.016 RESID 95 (F): CB 38.774 38.774 39.741 -0.967 RESID 96 (S): N 119.651 119.651 120.535 -0.884 RESID 96 (S): C 173.024 173.024 175.560 -2.536 RESID 96 (S): CA 57.233 57.233 57.965 -0.732 RESID 96 (S): CB 65.249 65.249 65.413 -0.164 RESID 96 (S): H 8.203 8.203 8.902 -0.699 RESID 97 (Q): N 120.894 120.894 122.607 -1.713 RESID 97 (Q): C 179.424 179.424 178.214 1.210 RESID 97 (Q): CA 58.799 58.799 59.939 -1.140 RESID 97 (Q): CB 26.863 26.863 28.486 -1.623 RESID 97 (Q): H 8.949 8.949 9.064 -0.115 RESID 98 (E): N 121.467 121.467 119.771 1.696 RESID 98 (E): C 177.401 177.401 178.125 -0.724 RESID 98 (E): CA 59.056 59.056 59.476 -0.420 RESID 98 (E): CB 28.654 28.654 29.334 -0.680 RESID 98 (E): H 8.759 8.759 8.542 0.217 RESID 99 (C): N 122.363 122.363 119.255 3.108 RESID 99 (C): C 178.667 178.667 176.917 1.750 RESID 99 (C): CA 61.683 61.683 63.020 -1.337 RESID 99 (C): CB 27.002 27.002 27.567 -0.565 RESID 99 (C): H 8.194 8.194 7.841 0.353 RESID 100 (V): N 120.067 120.067 119.300 0.767 RESID 100 (V): C 178.191 178.191 177.450 0.741 RESID 100 (V): CA 66.503 66.503 66.216 0.287 RESID 100 (V): CB 31.299 31.299 31.516 -0.217 RESID 100 (V): H 8.584 8.584 8.254 0.330 RESID 101 (S): N 117.155 117.155 116.639 0.516 RESID 101 (S): C 177.930 177.930 176.653 1.277 RESID 101 (S): CA 61.182 61.182 61.651 -0.469 RESID 101 (S): CB 62.112 62.112 62.995 -0.883 RESID 101 (S): H 8.685 8.685 8.398 0.287 RESID 102 (N): N 120.931 120.931 120.531 0.400 RESID 102 (N): C 178.047 178.047 177.652 0.395 RESID 102 (N): CA 56.108 56.108 55.924 0.184 RESID 102 (N): CB 37.456 37.456 38.138 -0.682 RESID 102 (N): H 8.638 8.638 8.091 0.547 RESID 103 (F): N 124.907 124.907 122.165 2.742 RESID 103 (F): C 177.886 177.886 177.647 0.239 RESID 103 (F): CA 61.734 61.734 61.752 -0.018 RESID 103 (F): CB 38.976 38.976 39.341 -0.365 RESID 103 (F): H 8.495 8.495 8.999 -0.504 RESID 104 (E): N 120.930 120.930 120.156 0.774 RESID 104 (E): C 180.036 180.036 179.226 0.810 RESID 104 (E): CA 59.070 59.070 59.026 0.044 RESID 104 (E): CB 28.323 28.323 29.746 -1.423 RESID 104 (E): H 8.614 8.614 8.212 0.402 RESID 105 (R): N 119.201 119.201 118.120 1.081 RESID 105 (R): C 178.097 178.097 178.465 -0.368 RESID 105 (R): CA 58.179 58.179 59.008 -0.829 RESID 105 (R): CB 29.305 29.305 30.205 -0.900 RESID 105 (R): H 7.976 7.976 8.083 -0.107 RESID 106 (T): N 114.725 114.725 112.949 1.776 RESID 106 (T): C 175.323 175.323 175.666 -0.343 RESID 106 (T): CA 65.164 65.164 65.458 -0.294 RESID 106 (T): CB 68.964 68.964 68.868 0.096 RESID 106 (T): H 7.744 7.744 7.835 -0.091 RESID 107 (H): N 116.911 116.911 115.732 1.179 RESID 107 (H): C 174.769 174.769 174.223 0.546 RESID 107 (H): CA 56.636 56.636 56.074 0.562 RESID 107 (H): CB 29.833 29.833 30.639 -0.805 RESID 107 (H): H 8.033 8.033 7.620 0.413 RESID 108 (N): N 118.204 118.204 116.368 1.836 RESID 108 (N): C 173.328 173.328 174.127 -0.799 RESID 108 (N): CA 53.859 53.859 54.647 -0.788 RESID 108 (N): CB 36.623 36.623 36.186 0.437 RESID 108 (N): H 8.135 8.135 8.339 -0.204 RESID 109 (C): N 111.643 111.643 112.270 -0.627 RESID 109 (C): C 171.934 171.934 173.298 -1.364 RESID 109 (C): CA 55.233 55.233 55.915 -0.682 RESID 109 (C): CB 29.518 29.518 30.818 -1.300 RESID 109 (C): H 7.493 7.493 7.228 0.265 RESID 110 (R): N 117.680 117.680 120.285 -2.605 RESID 110 (R): C 179.018 179.018 177.512 1.506 RESID 110 (R): CA 54.914 54.914 55.406 -0.492 RESID 110 (R): CB 30.252 30.252 31.406 -1.154 RESID 110 (R): H 8.271 8.271 8.471 -0.200 RESID 111 (I): N 124.684 124.684 120.395 4.289 RESID 111 (I): CA 63.115 63.115 64.067 -0.952 RESID 111 (I): CB 37.530 37.530 37.303 0.227 RESID 111 (I): H 9.551 9.551 8.530 1.021 RESID 112 (T): N 106.975 106.975 107.755 -0.780 RESID 112 (T): C 175.160 175.160 174.492 0.668 RESID 112 (T): CA 60.029 60.029 62.016 -1.987 RESID 112 (T): CB 67.949 67.949 67.667 0.282 RESID 112 (T): H 6.484 6.484 7.770 -1.286 RESID 113 (S): N 118.281 118.281 118.649 -0.368 RESID 113 (S): C 173.813 173.813 175.025 -1.212 RESID 113 (S): CA 58.470 58.470 58.696 -0.226 RESID 113 (S): CB 62.730 62.730 64.106 -1.376 RESID 113 (S): H 7.446 7.446 7.609 -0.163 RESID 114 (E): N 121.273 121.273 121.443 -0.170 RESID 114 (E): CA 56.911 56.911 56.468 0.443 RESID 114 (E): CB 27.463 27.463 28.090 -0.627 RESID 114 (E): H 8.350 8.350 8.833 -0.483 RESID 115 (T): N 109.184 109.184 112.316 -3.132 RESID 115 (T): C 177.031 177.031 175.974 1.057 RESID 115 (T): CA 61.908 61.908 63.050 -1.142 RESID 115 (T): CB 69.072 69.072 69.796 -0.724 RESID 115 (T): H 7.689 7.689 8.233 -0.544 RESID 116 (T): N 115.339 115.339 114.755 0.584 RESID 116 (T): C 175.023 175.023 174.468 0.555 RESID 116 (T): CA 63.834 63.834 63.757 0.077 RESID 116 (T): CB 68.130 68.130 68.861 -0.731 RESID 116 (T): H 7.979 7.979 8.225 -0.246 RESID 117 (N): N 118.558 118.558 116.422 2.136 RESID 117 (N): C 174.413 174.413 174.012 0.401 RESID 117 (N): CA 53.549 53.549 51.408 2.141 RESID 117 (N): CB 37.548 37.548 37.731 -0.183 RESID 117 (N): H 8.295 8.295 8.211 0.084 RESID 118 (C): N 116.611 116.611 118.033 -1.422 RESID 118 (C): C 174.430 174.430 173.388 1.042 RESID 118 (C): CA 58.206 58.206 58.238 -0.032 RESID 118 (C): CB 28.866 28.866 31.864 -2.998 RESID 118 (C): H 7.548 7.548 7.725 -0.177 RESID 119 (L): N 125.613 125.613 123.576 2.037 RESID 119 (L): C 174.612 174.612 174.996 -0.384 RESID 119 (L): CA 54.869 54.869 54.708 0.161 RESID 119 (L): CB 42.394 42.394 44.377 -1.983 RESID 119 (L): H 8.840 8.840 8.870 -0.030 RESID 120 (M): N 128.079 128.079 126.828 1.251 RESID 120 (M): C 174.384 174.384 173.937 0.447 RESID 120 (M): CA 53.292 53.292 53.271 0.021 RESID 120 (M): H 9.274 9.274 9.072 0.202 RESID 121 (I): N 120.093 120.093 124.204 -4.111 RESID 121 (I): C 176.479 176.479 175.338 1.141 RESID 121 (I): CA 55.536 55.536 58.482 -2.946 RESID 121 (I): CB 36.335 36.335 38.926 -2.591 RESID 121 (I): H 8.527 8.527 8.998 -0.471 RESID 122 (I): N 119.127 119.127 126.342 -7.215 RESID 122 (I): C 174.904 174.904 175.272 -0.368 RESID 122 (I): CA 57.790 57.790 59.796 -2.006 RESID 122 (I): CB 41.605 41.605 40.834 0.771 RESID 122 (I): H 8.913 8.913 8.756 0.157 RESID 123 (G): N 106.647 106.647 111.228 -4.581 RESID 123 (G): C 170.571 170.571 172.770 -2.199 RESID 123 (G): CA 43.698 43.698 44.427 -0.729 RESID 123 (G): H 8.373 8.373 8.877 -0.504 RESID 124 (D): N 119.021 119.021 120.471 -1.450 RESID 124 (D): C 174.481 174.481 174.224 0.257 RESID 124 (D): CA 53.993 53.993 55.261 -1.268 RESID 124 (D): CB 39.163 39.163 39.841 -0.678 RESID 124 (D): H 7.712 7.712 8.301 -0.589 RESID 125 (A): N 122.997 122.997 120.919 2.078 RESID 125 (A): C 175.798 175.798 175.399 0.399 RESID 125 (A): CA 49.258 49.258 50.457 -1.199 RESID 125 (A): CB 23.466 23.466 23.058 0.408 RESID 125 (A): H 8.502 8.502 8.036 0.466 RESID 126 (D): N 121.643 121.643 119.320 2.323 RESID 126 (D): C 174.129 174.129 173.928 0.201 RESID 126 (D): CA 51.984 51.984 52.804 -0.820 RESID 126 (D): CB 43.380 43.380 44.603 -1.224 RESID 126 (D): H 8.656 8.656 9.034 -0.378 RESID 127 (L): N 124.869 124.869 122.586 2.283 RESID 127 (L): C 175.007 175.007 175.529 -0.522 RESID 127 (L): CA 53.944 53.944 55.230 -1.286 RESID 127 (L): CB 43.759 43.759 41.872 1.887 RESID 127 (L): H 8.886 8.886 8.105 0.781 RESID 128 (V): N 122.817 122.817 119.925 2.892 RESID 128 (V): C 173.242 173.242 173.625 -0.383 RESID 128 (V): CA 58.875 58.875 59.583 -0.708 RESID 128 (V): CB 34.062 34.062 34.790 -0.728 RESID 128 (V): H 8.737 8.737 8.916 -0.179 RESID 129 (Y): N 120.375 120.375 116.146 4.229 RESID 129 (Y): C 176.280 176.280 173.734 2.546 RESID 129 (Y): CA 57.265 57.265 55.722 1.543 RESID 129 (Y): CB 38.931 38.931 41.396 -2.465 RESID 129 (Y): H 8.585 8.585 7.957 0.628 RESID 130 (V): N 121.466 121.466 122.562 -1.096 RESID 130 (V): C 174.139 174.139 174.618 -0.479 RESID 130 (V): CA 59.324 59.324 59.444 -0.120 RESID 130 (V): CB 34.193 34.193 35.153 -0.960 RESID 130 (V): H 8.851 8.851 8.839 0.012 RESID 131 (T): N 113.648 113.648 118.626 -4.978 RESID 131 (T): C 175.861 175.861 175.538 0.323 RESID 131 (T): CA 59.748 59.748 60.003 -0.255 RESID 131 (T): CB 70.864 70.864 70.947 -0.083 RESID 131 (T): H 7.768 7.768 8.264 -0.496 RESID 132 (N): N 119.407 119.407 121.502 -2.095 RESID 132 (N): CA 56.643 56.643 56.855 -0.212 RESID 132 (N): CB 38.269 38.269 38.291 -0.022 RESID 132 (N): H 8.518 8.518 8.824 -0.306 RESID 133 (S): C 176.763 176.763 176.127 0.636 RESID 133 (S): CA 61.287 61.287 61.373 -0.086 RESID 134 (R): N 124.193 124.193 122.057 2.136 RESID 134 (R): C 178.393 178.393 178.118 0.275 RESID 134 (R): CA 57.034 57.034 59.118 -2.084 RESID 134 (R): CB 29.051 29.051 30.096 -1.045 RESID 134 (R): H 7.333 7.333 7.811 -0.478 RESID 135 (A): N 124.165 124.165 121.287 2.878 RESID 135 (A): C 180.063 180.063 179.341 0.722 RESID 135 (A): CA 55.239 55.239 54.913 0.326 RESID 135 (A): CB 16.063 16.063 18.426 -2.363 RESID 135 (A): H 8.656 8.656 8.391 0.265 RESID 136 (M): N 117.770 117.770 118.315 -0.545 RESID 136 (M): C 178.837 178.837 178.062 0.775 RESID 136 (M): CA 58.214 58.214 59.113 -0.899 RESID 136 (M): CB 31.493 31.493 32.524 -1.031 RESID 136 (M): H 8.211 8.211 8.301 -0.090 RESID 137 (S): N 114.607 114.607 113.857 0.750 RESID 137 (S): C 176.196 176.196 176.312 -0.116 RESID 137 (S): CA 60.589 60.589 60.576 0.013 RESID 137 (S): CB 62.236 62.236 63.159 -0.923 RESID 137 (S): H 8.021 8.021 8.062 -0.041 RESID 138 (H): N 120.793 120.793 120.773 0.020 RESID 138 (H): C 174.530 174.530 177.555 -3.025 RESID 138 (H): CA 58.296 58.296 58.782 -0.486 RESID 138 (H): CB 29.593 29.593 30.081 -0.488 RESID 138 (H): H 8.462 8.462 7.968 0.494 RESID 139 (F): N 114.046 114.046 116.442 -2.396 RESID 139 (F): C 173.540 173.540 176.017 -2.477 RESID 139 (F): CA 58.722 58.722 56.994 1.728 RESID 139 (F): CB 38.583 38.583 38.430 0.153 RESID 139 (F): H 7.466 7.466 7.342 0.124 RESID 140 (K): N 110.734 110.734 114.771 -4.037 RESID 140 (K): C 175.951 175.951 175.638 0.313 RESID 140 (K): CA 56.106 56.106 57.250 -1.144 RESID 140 (K): CB 27.887 27.887 30.173 -2.286 RESID 140 (K): H 7.141 7.141 8.003 -0.862 RESID 141 (I): N 114.716 114.716 118.615 -3.899 RESID 141 (I): C 173.514 173.514 173.495 0.019 RESID 141 (I): CA 58.801 58.801 60.034 -1.233 RESID 141 (I): CB 41.595 41.595 40.128 1.467 RESID 141 (I): H 7.309 7.309 7.981 -0.672 RESID 142 (S): N 115.031 115.031 121.157 -6.126 RESID 142 (S): C 176.437 176.437 175.716 0.721 RESID 142 (S): CA 55.685 55.685 58.515 -2.830 RESID 142 (S): CB 62.911 62.911 63.947 -1.036 RESID 142 (S): H 7.814 7.814 8.197 -0.383 RESID 143 (L): N 127.405 127.405 126.800 0.605 RESID 143 (L): C 178.496 178.496 177.760 0.736 RESID 143 (L): CA 56.183 56.183 55.613 0.570 RESID 143 (L): CB 40.186 40.186 41.176 -0.990 RESID 143 (L): H 8.735 8.735 9.177 -0.442 RESID 144 (S): N 114.479 114.479 114.056 0.423 RESID 144 (S): CA 60.242 60.242 60.809 -0.567 RESID 144 (S): CB 61.694 61.694 63.037 -1.343 RESID 144 (S): H 8.140 8.140 7.897 0.243 RESID 145 (N): N 117.299 117.299 118.798 -1.499 RESID 145 (N): C 175.940 175.940 175.534 0.406 RESID 145 (N): CA 54.269 54.269 54.617 -0.348 RESID 145 (N): CB 38.284 38.284 39.783 -1.499 RESID 145 (N): H 7.735 7.735 7.648 0.087 RESID 146 (I): N 112.479 112.479 111.246 1.233 RESID 146 (I): C 174.155 174.155 174.624 -0.469 RESID 146 (I): CA 60.838 60.838 61.007 -0.169 RESID 146 (I): CB 39.123 39.123 39.824 -0.701 RESID 146 (I): H 7.489 7.489 7.495 -0.006 RESID 147 (S): N 114.961 114.961 115.045 -0.084 RESID 147 (S): CA 56.770 56.770 56.846 -0.076 RESID 147 (S): CB 64.077 64.077 65.881 -1.804 RESID 147 (S): H 7.794 7.794 7.988 -0.194 RESID 148 (S): C 174.292 174.292 174.786 -0.494 RESID 148 (S): CA 58.192 58.192 58.813 -0.621 RESID 148 (S): CB 62.840 62.840 63.689 -0.849 RESID 149 (K): N 122.096 122.096 122.118 -0.022 RESID 149 (K): CA 54.607 54.607 54.807 -0.201 RESID 149 (K): CB 33.707 33.707 34.885 -1.178 RESID 149 (K): H 8.049 8.049 7.263 0.786 RESID 150 (E): N 120.070 120.070 118.770 1.300 RESID 150 (E): C 174.162 174.162 175.339 -1.177 RESID 150 (E): CA 56.703 56.703 56.783 -0.081 RESID 150 (E): CB 29.037 29.037 30.089 -1.052 RESID 150 (E): H 8.613 8.613 8.732 -0.119 RESID 151 (I): N 118.006 118.006 113.353 4.653 RESID 151 (I): C 175.069 175.069 174.363 0.706 RESID 151 (I): CA 59.088 59.088 59.376 -0.288 RESID 151 (I): CB 39.773 39.773 41.681 -1.907 RESID 151 (I): H 6.873 6.873 7.366 -0.493 RESID 152 (V): N 117.278 117.278 121.894 -4.616 RESID 152 (V): CA 56.340 56.340 58.441 -2.101 RESID 152 (V): CB 33.340 33.340 35.584 -2.244 RESID 152 (V): H 8.401 8.401 8.812 -0.411 RESID 153 (P): C 175.090 175.090 175.867 -0.777 RESID 153 (P): CA 60.885 60.885 63.327 -2.442 RESID 153 (P): CB 31.113 31.113 31.697 -0.584 RESID 154 (V): N 124.951 124.951 121.316 3.635 RESID 154 (V): C 174.325 174.325 174.139 0.186 RESID 154 (V): CA 59.700 59.700 60.444 -0.744 RESID 154 (V): CB 35.364 35.364 36.901 -1.537 RESID 154 (V): H 9.206 9.206 8.612 0.594 RESID 155 (L): N 122.272 122.272 125.596 -3.324 RESID 155 (L): C 174.865 174.865 174.261 0.604 RESID 155 (L): CA 52.543 52.543 53.396 -0.853 RESID 155 (L): CB 43.016 43.016 44.636 -1.621 RESID 155 (L): H 7.818 7.818 8.914 -1.096 RESID 156 (N): N 126.663 126.663 125.383 1.280 RESID 156 (N): C 174.956 174.956 174.377 0.579 RESID 156 (N): CA 51.381 51.381 52.110 -0.729 RESID 156 (N): CB 38.588 38.588 39.952 -1.364 RESID 156 (N): H 9.256 9.256 8.982 0.274 RESID 157 (V): N 126.547 126.547 125.564 0.983 RESID 157 (V): C 174.990 174.990 174.651 0.339 RESID 157 (V): CA 62.737 62.737 61.399 1.338 RESID 157 (V): CB 33.901 33.901 34.844 -0.943 RESID 157 (V): H 8.730 8.730 8.763 -0.033 RESID 158 (N): N 122.925 122.925 121.353 1.572 RESID 158 (N): C 174.151 174.151 175.138 -0.987 RESID 158 (N): CA 53.155 53.155 53.311 -0.156 RESID 158 (N): CB 40.955 40.955 41.966 -1.011 RESID 158 (N): H 8.086 8.086 8.493 -0.407 RESID 159 (Q): N 118.639 118.639 118.647 -0.008 RESID 159 (Q): C 174.146 174.146 173.678 0.468 RESID 159 (Q): CA 54.960 54.960 54.387 0.573 RESID 159 (Q): CB 33.259 33.259 32.676 0.583 RESID 159 (Q): H 8.013 8.013 8.377 -0.364 RESID 160 (A): N 121.359 121.359 125.221 -3.862 RESID 160 (A): C 176.623 176.623 175.953 0.670 RESID 160 (A): CA 51.336 51.336 51.298 0.038 RESID 160 (A): CB 20.748 20.748 22.813 -2.065 RESID 160 (A): H 8.277 8.277 8.475 -0.198 RESID 161 (T): N 115.028 115.028 113.994 1.034 RESID 161 (T): CA 59.988 59.988 61.064 -1.076 RESID 161 (T): CB 69.766 69.766 71.599 -1.833 RESID 161 (T): H 9.101 9.101 8.541 0.560 RESID 162 (I): C 175.079 175.079 174.647 0.432 RESID 162 (I): CA 62.025 62.025 61.299 0.726 RESID 162 (I): CB 39.360 39.360 39.433 -0.073 RESID 163 (F): N 128.730 128.730 127.755 0.975 RESID 163 (F): CA 59.063 59.063 59.221 -0.158 RESID 163 (F): CB 39.535 39.535 41.869 -2.334 RESID 163 (F): H 9.310 9.310 8.883 0.427 RESID 165 (I): C 175.305 175.305 174.655 0.650 RESID 165 (I): CA 60.713 60.713 60.944 -0.231 RESID 165 (I): CB 38.555 38.555 37.743 0.812 RESID 166 (D): N 124.971 124.971 121.085 3.886 RESID 166 (D): C 175.583 175.583 176.124 -0.541 RESID 166 (D): CA 53.988 53.988 55.005 -1.017 RESID 166 (D): CB 41.109 41.109 41.399 -0.290 RESID 166 (D): H 8.400 8.400 7.741 0.659 RESID 167 (Q): N 122.323 122.323 124.496 -2.173 RESID 167 (Q): C 175.699 175.699 175.077 0.622 RESID 167 (Q): CA 55.012 55.012 56.743 -1.731 RESID 167 (Q): CB 28.830 28.830 29.637 -0.806 RESID 167 (Q): H 8.379 8.379 8.370 0.009 RESID 168 (V): N 122.545 122.545 120.049 2.496 RESID 168 (V): C 176.586 176.586 175.352 1.234 RESID 168 (V): CA 62.315 62.315 60.101 2.214 RESID 168 (V): CB 31.976 31.976 34.255 -2.279 RESID 168 (V): H 8.097 8.097 8.361 -0.264 RESID 169 (G): N 112.864 112.864 107.450 5.414 RESID 169 (G): CA 44.508 44.508 44.085 0.423 RESID 169 (G): H 8.349 8.349 8.410 -0.061 RESID 171 (L): C 177.338 177.338 177.040 0.298 RESID 171 (L): CA 54.598 54.598 53.949 0.649 RESID 171 (L): CB 40.893 40.893 43.067 -2.174 RESID 172 (S): N 117.418 117.418 122.396 -4.978 RESID 172 (S): C 172.759 172.759 174.583 -1.824 RESID 172 (S): CA 57.862 57.862 57.997 -0.135 RESID 172 (S): CB 63.116 63.116 64.133 -1.017 RESID 172 (S): H 7.985 7.985 9.125 -1.140 RESID 173 (T): N 116.665 116.665 114.901 1.764 RESID 173 (T): C 173.571 173.571 173.274 0.297 RESID 173 (T): CA 61.126 61.126 64.403 -3.277 RESID 173 (T): CB 69.260 69.260 68.819 0.441 RESID 173 (T): H 7.922 7.922 8.332 -0.410 RESID 174 (F): N 125.740 125.740 118.751 6.989 RESID 174 (F): CA 54.742 54.742 54.337 0.405 RESID 174 (F): CB 38.364 38.364 40.778 -2.414 RESID 174 (F): H 8.618 8.618 7.649 0.969 RESID 175 (P): C 178.235 178.235 177.411 0.824 RESID 175 (P): CA 61.555 61.555 62.896 -1.341 RESID 175 (P): CB 31.606 31.606 31.961 -0.355 RESID 176 (F): N 119.598 119.598 123.729 -4.131 RESID 176 (F): C 178.361 178.361 177.909 0.452 RESID 176 (F): CA 59.631 59.631 58.928 0.702 RESID 176 (F): CB 39.493 39.493 38.094 1.399 RESID 176 (F): H 9.179 9.179 8.725 0.454 RESID 177 (V): N 121.283 121.283 115.859 5.424 RESID 177 (V): C 174.922 174.922 176.446 -1.524 RESID 177 (V): CA 62.670 62.670 65.694 -3.023 RESID 177 (V): CB 31.437 31.437 31.338 0.099 RESID 177 (V): H 9.408 9.408 7.620 1.788 RESID 178 (Y): N 116.602 116.602 120.209 -3.607 RESID 178 (Y): C 176.839 176.839 177.776 -0.937 RESID 178 (Y): CA 56.575 56.575 60.767 -4.192 RESID 178 (Y): CB 35.764 35.764 39.003 -3.239 RESID 178 (Y): H 6.166 6.166 7.662 -1.496 RESID 179 (K): N 118.114 118.114 120.891 -2.777 RESID 179 (K): C 176.384 176.384 177.172 -0.788 RESID 179 (K): CA 57.540 57.540 58.865 -1.325 RESID 179 (K): CB 31.024 31.024 32.317 -1.293 RESID 179 (K): H 7.554 7.554 8.173 -0.619 RESID 180 (Y): N 117.346 117.346 114.393 2.953 RESID 180 (Y): C 174.479 174.479 175.406 -0.927 RESID 180 (Y): CA 57.407 57.407 56.777 0.630 RESID 180 (Y): CB 38.020 38.020 38.380 -0.360 RESID 180 (Y): H 7.788 7.788 7.644 0.144 N HA C CA CB H RESID 14 (D): -0.639 ----- -0.623 -0.774 0.018 0.604 RESID 15 (S): -1.784 ----- -0.259 -1.800 -0.335 0.047 RESID 16 (V): 1.310 ----- -0.708 -2.324 -0.878 0.531 RESID 17 (F): 7.045 ----- 1.190 3.195 0.625 1.065 RESID 18 (L): 0.996 ----- -1.860 0.858 0.058 0.286 RESID 19 (Q): 8.237 ----- ----- -1.232 2.180 1.390 RESID 20 (P): ----- ----- 0.757 -1.051 -2.221 ----- RESID 21 (W): 4.362 ----- 0.462 1.039 1.122 0.536 RESID 22 (I): 5.054 ----- -0.449 1.367 0.088 0.234 RESID 23 (K): 0.339 ----- -0.489 0.590 -0.785 1.257 RESID 24 (A): -0.648 ----- -0.485 -0.655 -0.895 0.275 RESID 25 (L): -0.064 ----- 1.727 -0.075 -0.507 0.313 RESID 26 (I): 6.081 ----- 1.855 -0.292 -1.871 0.352 RESID 27 (E): 0.875 ----- -0.025 -0.224 -1.183 0.521 RESID 28 (D): 1.182 ----- -0.127 -0.285 -0.905 0.111 RESID 29 (N): 0.019 ----- -1.279 1.060 0.474 -0.559 RESID 30 (S): -0.759 ----- -1.047 -1.634 0.053 -0.688 RESID 31 (E): -0.883 ----- -0.666 0.116 1.318 -0.089 RESID 32 (H): 0.142 ----- -0.071 -2.447 -0.648 0.116 RESID 33 (D): 5.220 ----- -1.218 0.249 0.730 0.278 RESID 34 (Q): 1.543 ----- 0.050 0.578 -0.774 0.395 RESID 35 (Y): -1.273 ----- -0.445 -2.286 -2.310 0.649 RESID 36 (H): -5.804 ----- ----- -3.649 -0.688 -0.305 RESID 37 (P): ----- ----- 0.241 -2.071 -0.271 ----- RESID 38 (S): 5.928 ----- -0.029 -0.239 -0.507 0.268 RESID 39 (G): 4.485 ----- 0.749 -0.181 ----- 1.035 RESID 40 (H): 1.912 ----- 0.832 -0.010 -7.015 0.781 RESID 41 (V): -5.738 ----- 1.134 -1.438 -2.499 -0.708 RESID 42 (I): 1.172 ----- ----- 0.706 -0.079 -0.620 RESID 43 (P): ----- ----- 0.228 -0.690 0.056 ----- RESID 44 (S): 0.494 ----- -0.555 -0.558 -0.601 0.112 RESID 45 (L): 0.513 ----- 0.783 -1.510 -0.891 1.615 RESID 46 (T): 0.360 ----- -0.244 -0.056 0.486 0.686 RESID 47 (K): -1.138 ----- 0.756 -0.916 -1.112 0.008 RESID 48 (Q): 2.094 ----- 0.309 -0.702 -1.056 -0.361 RESID 49 (D): 1.472 ----- -2.664 0.594 0.558 -0.125 RESID 50 (L): -5.245 ----- -0.727 -1.382 -0.511 -0.863 RESID 51 (A): -1.395 ----- 0.769 -0.494 -1.311 -0.188 RESID 52 (L): -0.998 ----- ----- -0.711 -0.290 -0.760 RESID 53 (P): ----- ----- -0.486 0.543 -0.286 ----- RESID 54 (H): 0.818 ----- 0.098 0.297 0.046 0.052 RESID 55 (M): -1.789 ----- -0.276 -1.004 -0.597 0.044 RESID 56 (S): -0.806 ----- ----- -1.986 -0.931 -0.348 RESID 57 (P): ----- ----- 0.450 -1.198 -0.809 ----- RESID 58 (T): 5.454 ----- -0.038 -0.829 -0.381 -0.796 RESID 59 (I): 8.249 ----- -0.920 2.051 -1.102 -0.353 RESID 60 (L): -8.351 ----- 1.015 -0.593 -1.362 -0.176 RESID 61 (T): -0.358 ----- -0.182 0.248 0.932 -0.374 RESID 62 (N): 1.946 ----- ----- -0.706 -0.448 -0.434 RESID 63 (P): ----- ----- -1.456 -0.487 0.066 ----- RESID 64 (C): -2.564 ----- -5.148 -4.200 -0.715 -1.227 RESID 65 (H): -6.071 ----- 0.220 -1.530 -1.600 -0.886 RESID 66 (F): -3.419 ----- 0.544 0.256 -0.792 -0.437 RESID 67 (A): -4.156 ----- 0.205 -0.458 0.857 -0.730 RESID 68 (K): -3.401 ----- 0.192 0.047 0.947 -0.228 RESID 69 (I): -0.233 ----- -0.603 -0.986 -0.611 0.804 RESID 70 (T): -1.668 ----- 0.701 -0.984 -2.300 -0.067 RESID 71 (K): 2.880 ----- 0.008 0.036 0.232 -0.164 RESID 72 (F): 1.741 ----- 0.724 2.499 -1.295 0.646 RESID 73 (Y): 3.277 ----- 0.680 1.430 -0.011 0.551 RESID 74 (N): -0.234 ----- -0.063 -0.395 -0.349 -0.002 RESID 75 (V): 5.481 ----- 0.200 0.089 -1.084 -0.663 RESID 76 (C): -0.900 ----- ----- -0.463 -2.997 -0.513 RESID 78 (Y): -0.666 ----- -0.602 1.148 -0.128 0.111 RESID 79 (K): 0.791 ----- -0.216 0.434 -3.767 -0.044 RESID 80 (V): -3.405 ----- -1.706 -0.594 0.521 -1.303 RESID 81 (Y): -2.459 ----- 2.691 2.206 -2.549 0.101 RESID 82 (A): 0.936 ----- -0.586 0.937 1.310 0.870 RESID 83 (S): -0.668 ----- 1.362 -0.420 -0.256 0.487 RESID 84 (I): -2.723 ----- -0.526 -0.632 -1.185 -0.464 RESID 85 (R): -0.518 ----- 0.084 -2.425 -0.526 1.271 RESID 86 (D): 1.707 ----- -0.428 -0.868 -2.699 -1.251 RESID 87 (S): -5.264 ----- 0.042 -0.245 -0.674 -2.072 RESID 88 (S): 1.586 ----- -1.795 1.630 1.646 0.573 RESID 89 (H): 2.332 ----- -0.383 0.976 3.155 0.763 RESID 90 (Q): -6.253 ----- 1.641 -1.804 1.601 -0.794 RESID 91 (I): -0.494 ----- -0.784 0.886 -1.338 0.117 RESID 92 (L): -1.834 ----- 0.380 -0.195 -1.702 -1.511 RESID 93 (V): -3.599 ----- -0.261 -0.818 0.612 0.435 RESID 94 (E): -3.246 ----- ----- -0.274 -1.200 -0.324 RESID 95 (F): ----- ----- -0.780 0.016 -0.967 ----- RESID 96 (S): -0.884 ----- -2.536 -0.732 -0.164 -0.699 RESID 97 (Q): -1.713 ----- 1.210 -1.140 -1.623 -0.115 RESID 98 (E): 1.696 ----- -0.724 -0.420 -0.680 0.217 RESID 99 (C): 3.108 ----- 1.750 -1.337 -0.565 0.353 RESID 100 (V): 0.767 ----- 0.741 0.287 -0.217 0.330 RESID 101 (S): 0.516 ----- 1.277 -0.469 -0.883 0.287 RESID 102 (N): 0.400 ----- 0.395 0.184 -0.682 0.547 RESID 103 (F): 2.742 ----- 0.239 -0.018 -0.365 -0.504 RESID 104 (E): 0.774 ----- 0.810 0.044 -1.423 0.402 RESID 105 (R): 1.081 ----- -0.368 -0.829 -0.900 -0.107 RESID 106 (T): 1.776 ----- -0.343 -0.294 0.096 -0.091 RESID 107 (H): 1.179 ----- 0.546 0.562 -0.805 0.413 RESID 108 (N): 1.836 ----- -0.799 -0.788 0.437 -0.204 RESID 109 (C): -0.627 ----- -1.364 -0.682 -1.300 0.265 RESID 110 (R): -2.605 ----- 1.506 -0.492 -1.154 -0.200 RESID 111 (I): 4.289 ----- ----- -0.952 0.227 1.021 RESID 112 (T): -0.780 ----- 0.668 -1.987 0.282 -1.286 RESID 113 (S): -0.368 ----- -1.212 -0.226 -1.376 -0.163 RESID 114 (E): -0.170 ----- ----- 0.443 -0.627 -0.483 RESID 115 (T): -3.132 ----- 1.057 -1.142 -0.724 -0.544 RESID 116 (T): 0.584 ----- 0.555 0.077 -0.731 -0.246 RESID 117 (N): 2.136 ----- 0.401 2.141 -0.183 0.084 RESID 118 (C): -1.422 ----- 1.042 -0.032 -2.998 -0.177 RESID 119 (L): 2.037 ----- -0.384 0.161 -1.983 -0.030 RESID 120 (M): 1.251 ----- 0.447 0.021 ----- 0.202 RESID 121 (I): -4.111 ----- 1.141 -2.946 -2.591 -0.471 RESID 122 (I): -7.215 ----- -0.368 -2.006 0.771 0.157 RESID 123 (G): -4.581 ----- -2.199 -0.729 ----- -0.504 RESID 124 (D): -1.450 ----- 0.257 -1.268 -0.678 -0.589 RESID 125 (A): 2.078 ----- 0.399 -1.199 0.408 0.466 RESID 126 (D): 2.323 ----- 0.201 -0.820 -1.224 -0.378 RESID 127 (L): 2.283 ----- -0.522 -1.286 1.887 0.781 RESID 128 (V): 2.892 ----- -0.383 -0.708 -0.728 -0.179 RESID 129 (Y): 4.229 ----- 2.546 1.543 -2.465 0.628 RESID 130 (V): -1.096 ----- -0.479 -0.120 -0.960 0.012 RESID 131 (T): -4.978 ----- 0.323 -0.255 -0.083 -0.496 RESID 132 (N): -2.095 ----- ----- -0.212 -0.022 -0.306 RESID 133 (S): ----- ----- 0.636 -0.086 ----- ----- RESID 134 (R): 2.136 ----- 0.275 -2.084 -1.045 -0.478 RESID 135 (A): 2.878 ----- 0.722 0.326 -2.363 0.265 RESID 136 (M): -0.545 ----- 0.775 -0.899 -1.031 -0.090 RESID 137 (S): 0.750 ----- -0.116 0.013 -0.923 -0.041 RESID 138 (H): 0.020 ----- -3.025 -0.486 -0.488 0.494 RESID 139 (F): -2.396 ----- -2.477 1.728 0.153 0.124 RESID 140 (K): -4.037 ----- 0.313 -1.144 -2.286 -0.862 RESID 141 (I): -3.899 ----- 0.019 -1.233 1.467 -0.672 RESID 142 (S): -6.126 ----- 0.721 -2.830 -1.036 -0.383 RESID 143 (L): 0.605 ----- 0.736 0.570 -0.990 -0.442 RESID 144 (S): 0.423 ----- ----- -0.567 -1.343 0.243 RESID 145 (N): -1.499 ----- 0.406 -0.348 -1.499 0.087 RESID 146 (I): 1.233 ----- -0.469 -0.169 -0.701 -0.006 RESID 147 (S): -0.084 ----- ----- -0.076 -1.804 -0.194 RESID 148 (S): ----- ----- -0.494 -0.621 -0.849 ----- RESID 149 (K): -0.022 ----- ----- -0.201 -1.178 0.786 RESID 150 (E): 1.300 ----- -1.177 -0.081 -1.052 -0.119 RESID 151 (I): 4.653 ----- 0.706 -0.288 -1.907 -0.493 RESID 152 (V): -4.616 ----- ----- -2.101 -2.244 -0.411 RESID 153 (P): ----- ----- -0.777 -2.442 -0.584 ----- RESID 154 (V): 3.635 ----- 0.186 -0.744 -1.537 0.594 RESID 155 (L): -3.324 ----- 0.604 -0.853 -1.621 -1.096 RESID 156 (N): 1.280 ----- 0.579 -0.729 -1.364 0.274 RESID 157 (V): 0.983 ----- 0.339 1.338 -0.943 -0.033 RESID 158 (N): 1.572 ----- -0.987 -0.156 -1.011 -0.407 RESID 159 (Q): -0.008 ----- 0.468 0.573 0.583 -0.364 RESID 160 (A): -3.862 ----- 0.670 0.038 -2.065 -0.198 RESID 161 (T): 1.034 ----- ----- -1.076 -1.833 0.560 RESID 162 (I): ----- ----- 0.432 0.726 -0.073 ----- RESID 163 (F): 0.975 ----- ----- -0.158 -2.334 0.427 RESID 165 (I): ----- ----- 0.650 -0.231 0.812 ----- RESID 166 (D): 3.886 ----- -0.541 -1.017 -0.290 0.659 RESID 167 (Q): -2.173 ----- 0.622 -1.731 -0.806 0.009 RESID 168 (V): 2.496 ----- 1.234 2.214 -2.279 -0.264 RESID 169 (G): 5.414 ----- ----- 0.423 ----- -0.061 RESID 171 (L): ----- ----- 0.298 0.649 -2.174 ----- RESID 172 (S): -4.978 ----- -1.824 -0.135 -1.017 -1.140 RESID 173 (T): 1.764 ----- 0.297 -3.277 0.441 -0.410 RESID 174 (F): 6.989 ----- ----- 0.405 -2.414 0.969 RESID 175 (P): ----- ----- 0.824 -1.341 -0.355 ----- RESID 176 (F): -4.131 ----- 0.452 0.702 1.399 0.454 RESID 177 (V): 5.424 ----- -1.524 -3.023 0.099 1.788 RESID 178 (Y): -3.607 ----- -0.937 -4.192 -3.239 -1.496 RESID 179 (K): -2.777 ----- -0.788 -1.325 -1.293 -0.619 RESID 180 (Y): 2.953 ----- -0.927 0.630 -0.360 0.144 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 150 Average Difference: -0.091 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 146 Average Difference: 0.037 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 165 Average Difference: 0.427 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 160 Average Difference: 0.718 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 150 Average Difference: 0.028 +/- 0.627 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.598 -0.298 RESID 13 (T): CA 61.472 61.472 61.282 0.189 RESID 13 (T): CB 69.201 69.201 69.567 -0.366 RESID 14 (D): N 123.228 123.228 123.610 -0.382 RESID 14 (D): C 176.245 176.245 176.808 -0.563 RESID 14 (D): CA 53.996 53.996 54.758 -0.762 RESID 14 (D): CB 41.601 41.601 41.665 -0.064 RESID 14 (D): H 8.321 8.321 7.732 0.589 RESID 15 (S): N 115.463 115.463 116.674 -1.211 RESID 15 (S): C 175.991 175.991 176.216 -0.225 RESID 15 (S): CA 58.020 58.020 59.255 -1.235 RESID 15 (S): CB 63.080 63.080 63.486 -0.406 RESID 15 (S): H 8.403 8.403 8.395 0.008 RESID 16 (V): N 124.538 124.538 123.195 1.343 RESID 16 (V): C 176.097 176.097 176.655 -0.558 RESID 16 (V): CA 62.750 62.750 65.103 -2.353 RESID 16 (V): CB 30.859 30.859 31.803 -0.944 RESID 16 (V): H 8.139 8.139 7.684 0.455 RESID 17 (F): N 119.242 119.242 113.354 5.888 RESID 17 (F): C 176.086 176.086 174.384 1.702 RESID 17 (F): CA 58.934 58.934 55.733 3.201 RESID 17 (F): CB 38.133 38.133 37.957 0.176 RESID 17 (F): H 7.575 7.575 6.729 0.846 RESID 18 (L): N 121.292 121.292 119.779 1.513 RESID 18 (L): C 173.871 173.871 176.216 -2.345 RESID 18 (L): CA 54.048 54.048 52.847 1.201 RESID 18 (L): CB 41.529 41.529 41.509 0.020 RESID 18 (L): H 7.586 7.586 7.418 0.168 RESID 19 (Q): N 128.124 128.124 120.231 7.893 RESID 19 (Q): CA 53.131 53.131 54.934 -1.803 RESID 19 (Q): CB 30.299 30.299 27.996 2.303 RESID 19 (Q): H 8.893 8.893 7.626 1.267 RESID 20 (P): C 176.974 176.974 175.993 0.981 RESID 20 (P): CA 62.459 62.459 63.582 -1.123 RESID 20 (P): CB 29.693 29.693 31.711 -2.018 RESID 21 (W): N 126.042 126.042 121.218 4.824 RESID 21 (W): C 176.624 176.624 175.989 0.635 RESID 21 (W): CA 58.241 58.241 56.405 1.836 RESID 21 (W): CB 31.457 31.457 30.045 1.412 RESID 21 (W): H 9.813 9.813 9.092 0.721 RESID 22 (I): N 128.281 128.281 123.346 4.935 RESID 22 (I): C 176.776 176.776 176.998 -0.222 RESID 22 (I): CA 66.628 66.628 65.332 1.296 RESID 22 (I): CB 37.455 37.455 37.168 0.287 RESID 22 (I): H 8.438 8.438 8.071 0.367 RESID 23 (K): N 121.661 121.661 121.093 0.568 RESID 23 (K): C 177.812 177.812 177.982 -0.170 RESID 23 (K): CA 60.467 60.467 59.716 0.751 RESID 23 (K): CB 31.055 31.055 31.577 -0.522 RESID 23 (K): H 9.062 9.062 7.552 1.510 RESID 24 (A): N 120.454 120.454 121.432 -0.978 RESID 24 (A): C 179.285 179.285 179.744 -0.459 RESID 24 (A): CA 54.076 54.076 54.716 -0.640 RESID 24 (A): CB 17.220 17.220 18.042 -0.822 RESID 24 (A): H 8.447 8.447 7.984 0.463 RESID 25 (L): N 120.482 120.482 120.469 0.013 RESID 25 (L): C 180.269 180.269 178.547 1.722 RESID 25 (L): CA 58.102 58.102 58.489 -0.387 RESID 25 (L): CB 41.636 41.636 42.319 -0.683 RESID 25 (L): H 8.071 8.071 7.815 0.256 RESID 26 (I): N 119.868 119.868 114.487 5.381 RESID 26 (I): C 179.617 179.617 177.188 2.429 RESID 26 (I): CA 63.547 63.547 63.884 -0.337 RESID 26 (I): CB 35.786 35.786 37.529 -1.743 RESID 26 (I): H 8.158 8.158 7.786 0.372 RESID 27 (E): N 122.067 122.067 120.743 1.324 RESID 27 (E): C 179.103 179.103 179.462 -0.359 RESID 27 (E): CA 59.138 59.138 59.441 -0.304 RESID 27 (E): CB 28.461 28.461 29.694 -1.232 RESID 27 (E): H 8.543 8.543 8.190 0.353 RESID 28 (D): N 119.228 119.228 118.668 0.560 RESID 28 (D): C 176.992 176.992 177.255 -0.263 RESID 28 (D): CA 55.657 55.657 56.692 -1.035 RESID 28 (D): CB 40.403 40.403 40.914 -0.511 RESID 28 (D): H 8.396 8.396 8.335 0.061 RESID 29 (N): N 117.545 117.545 116.611 0.934 RESID 29 (N): C 174.277 174.277 175.399 -1.122 RESID 29 (N): CA 53.694 53.694 52.588 1.106 RESID 29 (N): CB 40.069 40.069 38.967 1.102 RESID 29 (N): H 7.536 7.536 7.949 -0.413 RESID 30 (S): N 115.444 115.444 115.943 -0.499 RESID 30 (S): C 173.942 173.942 175.374 -1.432 RESID 30 (S): CA 58.804 58.804 60.568 -1.764 RESID 30 (S): CB 63.838 63.838 63.708 0.130 RESID 30 (S): H 7.704 7.704 7.483 0.221 RESID 31 (E): N 122.456 122.456 123.770 -1.314 RESID 31 (E): C 176.234 176.234 176.827 -0.593 RESID 31 (E): CA 55.633 55.633 55.439 0.194 RESID 31 (E): CB 29.619 29.619 28.127 1.492 RESID 31 (E): H 8.287 8.287 8.503 -0.216 RESID 32 (H): N 120.953 120.953 119.934 1.019 RESID 32 (H): C 174.779 174.779 175.120 -0.341 RESID 32 (H): CA 56.355 56.355 58.014 -1.659 RESID 32 (H): CB 29.467 29.467 29.630 -0.163 RESID 32 (H): H 8.207 8.207 8.095 0.112 RESID 33 (D): N 120.471 120.471 117.578 2.893 RESID 33 (D): C 175.225 175.225 176.771 -1.546 RESID 33 (D): CA 54.277 54.277 54.911 -0.634 RESID 33 (D): CB 40.007 40.007 40.400 -0.393 RESID 33 (D): H 8.256 8.256 8.234 0.022 RESID 34 (Q): N 118.522 118.522 116.240 2.282 RESID 34 (Q): C 175.275 175.275 176.289 -1.014 RESID 34 (Q): CA 55.388 55.388 55.039 0.349 RESID 34 (Q): CB 28.586 28.586 30.525 -1.939 RESID 34 (Q): H 7.854 7.854 7.646 0.208 RESID 35 (Y): N 120.831 120.831 122.402 -1.571 RESID 35 (Y): C 174.882 174.882 175.012 -0.130 RESID 35 (Y): CA 56.752 56.752 59.085 -2.333 RESID 35 (Y): CB 36.712 36.712 38.731 -2.019 RESID 35 (Y): H 8.072 8.072 7.718 0.354 RESID 36 (H): N 121.429 121.429 128.786 -7.357 RESID 36 (H): CA 53.280 53.280 56.270 -2.990 RESID 36 (H): CB 29.223 29.223 30.288 -1.065 RESID 36 (H): H 7.788 7.788 8.197 -0.409 RESID 37 (P): C 177.021 177.021 176.851 0.170 RESID 37 (P): CA 62.947 62.947 65.011 -2.064 RESID 37 (P): CB 31.735 31.735 31.984 -0.249 RESID 38 (S): N 117.550 117.550 111.330 6.220 RESID 38 (S): C 174.281 174.281 174.107 0.174 RESID 38 (S): CA 57.494 57.494 57.600 -0.106 RESID 38 (S): CB 63.795 63.795 64.338 -0.543 RESID 38 (S): H 8.808 8.808 8.364 0.444 RESID 39 (G): N 113.547 113.547 108.211 5.336 RESID 39 (G): C 173.690 173.690 172.971 0.719 RESID 39 (G): CA 44.463 44.463 44.010 0.453 RESID 39 (G): H 8.564 8.564 7.553 1.011 RESID 40 (H): N 121.529 121.529 119.581 1.948 RESID 40 (H): C 175.794 175.794 175.317 0.477 RESID 40 (H): CA 55.796 55.796 55.686 0.110 RESID 40 (H): CB 26.887 26.887 33.450 -6.563 RESID 40 (H): H 9.071 9.071 8.431 0.640 RESID 41 (V): N 115.423 115.423 121.322 -5.899 RESID 41 (V): C 176.247 176.247 176.131 0.116 RESID 41 (V): CA 62.424 62.424 63.920 -1.496 RESID 41 (V): CB 31.201 31.201 33.170 -1.969 RESID 41 (V): H 8.201 8.201 8.884 -0.683 RESID 42 (I): N 120.213 120.213 120.475 -0.262 RESID 42 (I): CA 58.655 58.655 58.563 0.092 RESID 42 (I): CB 39.579 39.579 38.397 1.182 RESID 42 (I): H 7.305 7.305 7.641 -0.336 RESID 43 (P): C 177.076 177.076 176.715 0.361 RESID 43 (P): CA 62.446 62.446 63.146 -0.700 RESID 43 (P): CB 32.486 32.486 32.306 0.180 RESID 44 (S): N 116.530 116.530 116.474 0.056 RESID 44 (S): C 173.398 173.398 173.983 -0.585 RESID 44 (S): CA 57.636 57.636 57.742 -0.106 RESID 44 (S): CB 63.032 63.032 63.761 -0.729 RESID 44 (S): H 8.436 8.436 8.305 0.131 RESID 45 (L): N 127.441 127.441 125.767 1.674 RESID 45 (L): C 178.103 178.103 177.438 0.665 RESID 45 (L): CA 52.534 52.534 54.663 -2.129 RESID 45 (L): CB 42.737 42.737 42.725 0.012 RESID 45 (L): H 9.947 9.947 8.297 1.650 RESID 46 (T): N 114.571 114.571 115.489 -0.918 RESID 46 (T): C 175.217 175.217 175.395 -0.178 RESID 46 (T): CA 60.441 60.441 60.467 -0.026 RESID 46 (T): CB 71.156 71.156 70.623 0.534 RESID 46 (T): H 9.328 9.328 8.933 0.395 RESID 47 (K): N 120.404 120.404 121.125 -0.721 RESID 47 (K): C 179.434 179.434 178.545 0.889 RESID 47 (K): CA 59.340 59.340 60.291 -0.951 RESID 47 (K): CB 30.960 30.960 31.933 -0.973 RESID 47 (K): H 8.690 8.690 8.643 0.047 RESID 48 (Q): N 119.487 119.487 117.448 2.039 RESID 48 (Q): C 178.691 178.691 178.403 0.288 RESID 48 (Q): CA 58.356 58.356 59.126 -0.770 RESID 48 (Q): CB 27.365 27.365 28.378 -1.012 RESID 48 (Q): H 8.082 8.082 8.465 -0.383 RESID 49 (D): N 122.541 122.541 121.008 1.533 RESID 49 (D): C 175.759 175.759 178.816 -3.057 RESID 49 (D): CA 57.516 57.516 56.899 0.617 RESID 49 (D): CB 41.147 41.147 40.501 0.646 RESID 49 (D): H 7.743 7.743 7.862 -0.119 RESID 50 (L): N 113.803 113.803 119.335 -5.532 RESID 50 (L): C 178.243 178.243 179.049 -0.806 RESID 50 (L): CA 56.063 56.063 57.246 -1.183 RESID 50 (L): CB 41.162 41.162 42.017 -0.855 RESID 50 (L): H 7.307 7.307 8.106 -0.799 RESID 51 (A): N 120.417 120.417 121.240 -0.823 RESID 51 (A): C 178.660 178.660 178.245 0.415 RESID 51 (A): CA 53.718 53.718 53.917 -0.199 RESID 51 (A): CB 18.193 18.193 19.708 -1.515 RESID 51 (A): H 7.677 7.677 7.810 -0.133 RESID 52 (L): N 116.642 116.642 117.877 -1.235 RESID 52 (L): CA 51.307 51.307 52.525 -1.218 RESID 52 (L): CB 42.099 42.099 42.294 -0.195 RESID 52 (L): H 6.992 6.992 7.978 -0.986 RESID 53 (P): C 177.594 177.594 178.050 -0.456 RESID 53 (P): CA 65.466 65.466 65.126 0.341 RESID 53 (P): CB 31.761 31.761 32.172 -0.411 RESID 54 (H): N 112.752 112.752 111.587 1.165 RESID 54 (H): C 175.187 175.187 174.596 0.591 RESID 54 (H): CA 57.695 57.695 57.231 0.464 RESID 54 (H): CB 28.716 28.716 28.113 0.603 RESID 54 (H): H 8.274 8.274 8.718 -0.444 RESID 55 (M): N 116.326 116.326 118.497 -2.171 RESID 55 (M): C 175.522 175.522 175.967 -0.445 RESID 55 (M): CA 53.185 53.185 54.407 -1.222 RESID 55 (M): CB 32.240 32.240 32.793 -0.553 RESID 55 (M): H 7.254 7.254 7.146 0.108 RESID 56 (S): N 116.685 116.685 117.423 -0.738 RESID 56 (S): CA 54.269 54.269 56.097 -1.828 RESID 56 (S): CB 63.227 63.227 64.279 -1.052 RESID 56 (S): H 7.038 7.038 7.479 -0.441 RESID 57 (P): C 178.714 178.714 178.424 0.290 RESID 57 (P): CA 64.333 64.333 65.265 -0.932 RESID 57 (P): CB 31.044 31.044 31.928 -0.884 RESID 58 (T): N 115.440 115.440 110.898 4.542 RESID 58 (T): C 175.811 175.811 175.651 0.160 RESID 58 (T): CA 65.411 65.411 66.001 -0.590 RESID 58 (T): CB 68.208 68.208 68.587 -0.379 RESID 58 (T): H 7.560 7.560 8.348 -0.788 RESID 59 (I): N 122.823 122.823 115.186 7.637 RESID 59 (I): C 176.672 176.672 176.735 -0.063 RESID 59 (I): CA 64.230 64.230 61.613 2.617 RESID 59 (I): CB 37.283 37.283 38.340 -1.057 RESID 59 (I): H 7.182 7.182 7.395 -0.213 RESID 60 (L): N 113.853 113.853 122.539 -8.686 RESID 60 (L): C 179.288 179.288 177.723 1.565 RESID 60 (L): CA 56.589 56.589 57.430 -0.841 RESID 60 (L): CB 40.734 40.734 42.315 -1.581 RESID 60 (L): H 7.894 7.894 8.187 -0.293 RESID 61 (T): N 107.267 107.267 109.545 -2.278 RESID 61 (T): C 173.987 173.987 174.634 -0.647 RESID 61 (T): CA 61.516 61.516 61.785 -0.269 RESID 61 (T): CB 69.919 69.919 68.727 1.192 RESID 61 (T): H 7.427 7.427 7.866 -0.439 RESID 62 (N): N 121.377 121.377 120.892 0.485 RESID 62 (N): CA 49.977 49.977 51.112 -1.135 RESID 62 (N): CB 39.885 39.885 41.225 -1.340 RESID 62 (N): H 7.368 7.368 7.540 -0.172 RESID 63 (P): C 176.868 176.868 178.272 -1.404 RESID 63 (P): CA 64.130 64.130 65.481 -1.351 RESID 63 (P): CB 32.275 32.275 32.139 0.136 RESID 64 (C): N 113.208 113.208 114.755 -1.547 RESID 64 (C): C 170.205 170.205 175.667 -5.462 RESID 64 (C): CA 56.943 56.943 61.450 -4.506 RESID 64 (C): CB 26.242 26.242 27.226 -0.984 RESID 64 (C): H 7.072 7.072 8.151 -1.079 RESID 65 (H): N 108.987 108.987 115.467 -6.480 RESID 65 (H): C 174.303 174.303 173.882 0.421 RESID 65 (H): CA 56.141 56.141 58.667 -2.526 RESID 65 (H): CB 28.565 28.565 30.418 -1.853 RESID 65 (H): H 6.651 6.651 7.604 -0.953 RESID 66 (F): N 116.823 116.823 118.835 -2.012 RESID 66 (F): C 174.308 174.308 174.723 -0.415 RESID 66 (F): CA 56.990 56.990 58.290 -1.300 RESID 66 (F): CB 41.535 41.535 40.168 1.367 RESID 66 (F): H 7.548 7.548 7.364 0.184 RESID 67 (A): N 119.242 119.242 123.551 -4.309 RESID 67 (A): C 175.495 175.495 174.786 0.709 RESID 67 (A): CA 50.842 50.842 51.033 -0.191 RESID 67 (A): CB 24.144 24.144 23.003 1.141 RESID 67 (A): H 8.646 8.646 9.077 -0.431 RESID 68 (K): N 118.338 118.338 121.079 -2.741 RESID 68 (K): C 176.011 176.011 174.540 1.471 RESID 68 (K): CA 54.557 54.557 55.619 -1.062 RESID 68 (K): CB 34.575 34.575 36.056 -1.481 RESID 68 (K): H 8.373 8.373 8.712 -0.339 RESID 69 (I): N 126.321 126.321 127.073 -0.752 RESID 69 (I): C 176.711 176.711 176.358 0.353 RESID 69 (I): CA 61.581 61.581 61.563 0.018 RESID 69 (I): CB 37.161 37.161 38.050 -0.889 RESID 69 (I): H 9.660 9.660 8.901 0.759 RESID 70 (T): N 118.154 118.154 118.949 -0.795 RESID 70 (T): C 175.076 175.076 174.808 0.268 RESID 70 (T): CA 60.883 60.883 62.070 -1.187 RESID 70 (T): CB 68.643 68.643 70.248 -1.605 RESID 70 (T): H 8.785 8.785 8.757 0.028 RESID 71 (K): N 122.877 122.877 120.299 2.578 RESID 71 (K): C 173.355 173.355 173.800 -0.445 RESID 71 (K): CA 56.459 56.459 56.090 0.369 RESID 71 (K): CB 34.142 34.142 35.164 -1.022 RESID 71 (K): H 7.088 7.088 7.217 -0.129 RESID 72 (F): N 122.143 122.143 122.355 -0.212 RESID 72 (F): C 175.071 175.071 175.739 -0.668 RESID 72 (F): CA 57.980 57.980 58.090 -0.110 RESID 72 (F): CB 39.359 39.359 40.593 -1.234 RESID 72 (F): H 8.530 8.530 8.726 -0.196 RESID 73 (Y): N 123.208 123.208 120.879 2.329 RESID 73 (Y): C 176.295 176.295 174.988 1.307 RESID 73 (Y): CA 60.464 60.464 59.438 1.026 RESID 73 (Y): CB 39.634 39.634 40.344 -0.710 RESID 73 (Y): H 9.437 9.437 9.031 0.406 RESID 74 (N): N 113.786 113.786 118.898 -5.112 RESID 74 (N): C 172.652 172.652 173.203 -0.551 RESID 74 (N): CA 52.675 52.675 53.040 -0.365 RESID 74 (N): CB 39.801 39.801 39.894 -0.093 RESID 74 (N): H 7.993 7.993 8.161 -0.168 RESID 75 (V): N 124.913 124.913 125.599 -0.686 RESID 75 (V): C 175.179 175.179 175.616 -0.437 RESID 75 (V): CA 61.422 61.422 62.372 -0.950 RESID 75 (V): CB 33.185 33.185 32.689 0.496 RESID 75 (V): H 7.721 7.721 8.599 -0.878 RESID 76 (C): N 125.698 125.698 126.331 -0.633 RESID 76 (C): CA 57.694 57.694 56.527 1.167 RESID 76 (C): CB 27.993 27.993 31.212 -3.220 RESID 76 (C): H 8.677 8.677 8.908 -0.231 RESID 78 (Y): N 109.730 109.730 118.502 -8.772 RESID 78 (Y): C 173.592 173.592 174.337 -0.745 RESID 78 (Y): CA 60.078 60.078 59.670 0.408 RESID 78 (Y): CB 35.627 35.627 35.749 -0.122 RESID 78 (Y): H 8.215 8.215 7.864 0.351 RESID 79 (K): N 119.181 119.181 120.503 -1.322 RESID 79 (K): C 175.198 175.198 175.315 -0.117 RESID 79 (K): CA 55.243 55.243 55.346 -0.103 RESID 79 (K): CB 33.522 33.522 34.618 -1.097 RESID 79 (K): H 7.695 7.695 7.571 0.124 RESID 80 (V): N 118.700 118.700 124.745 -6.045 RESID 80 (V): C 172.953 172.953 174.613 -1.660 RESID 80 (V): CA 61.093 61.093 60.810 0.283 RESID 80 (V): CB 34.048 34.048 34.777 -0.729 RESID 80 (V): H 7.478 7.478 8.212 -0.734 RESID 81 (Y): N 128.065 128.065 127.040 1.025 RESID 81 (Y): C 175.948 175.948 174.762 1.186 RESID 81 (Y): CA 57.836 57.836 56.626 1.210 RESID 81 (Y): CB 37.594 37.594 39.445 -1.851 RESID 81 (Y): H 8.851 8.851 9.286 -0.435 RESID 82 (A): N 130.227 130.227 126.503 3.724 RESID 82 (A): C 174.291 174.291 175.235 -0.944 RESID 82 (A): CA 51.702 51.702 50.795 0.907 RESID 82 (A): CB 24.004 24.004 22.869 1.135 RESID 82 (A): H 9.673 9.673 9.226 0.447 RESID 83 (S): N 112.455 112.455 113.550 -1.095 RESID 83 (S): C 175.055 175.055 173.562 1.493 RESID 83 (S): CA 56.656 56.656 56.344 0.312 RESID 83 (S): CB 65.405 65.405 65.132 0.273 RESID 83 (S): H 8.975 8.975 8.441 0.534 RESID 84 (I): N 115.288 115.288 120.260 -4.972 RESID 84 (I): C 173.569 173.569 174.003 -0.434 RESID 84 (I): CA 57.822 57.822 58.569 -0.747 RESID 84 (I): CB 41.310 41.310 42.577 -1.267 RESID 84 (I): H 8.657 8.657 9.069 -0.412 RESID 85 (R): N 116.138 116.138 117.715 -1.577 RESID 85 (R): C 174.594 174.594 174.249 0.345 RESID 85 (R): CA 52.721 52.721 55.412 -2.691 RESID 85 (R): CB 33.188 33.188 33.712 -0.524 RESID 85 (R): H 9.306 9.306 7.918 1.388 RESID 86 (D): N 121.622 121.622 119.809 1.813 RESID 86 (D): C 175.804 175.804 176.386 -0.582 RESID 86 (D): CA 51.666 51.666 52.532 -0.867 RESID 86 (D): CB 38.969 38.969 41.568 -2.599 RESID 86 (D): H 7.506 7.506 8.685 -1.179 RESID 87 (S): N 109.487 109.487 114.953 -5.466 RESID 87 (S): C 174.343 174.343 174.424 -0.081 RESID 87 (S): CA 59.775 59.775 60.240 -0.465 RESID 87 (S): CB 62.824 62.824 63.756 -0.932 RESID 87 (S): H 6.452 6.452 8.413 -1.961 RESID 88 (S): N 117.714 117.714 115.307 2.407 RESID 88 (S): C 172.322 172.322 173.659 -1.337 RESID 88 (S): CA 60.625 60.625 58.389 2.236 RESID 88 (S): CB 66.392 66.392 64.167 2.225 RESID 88 (S): H 8.852 8.852 8.280 0.572 RESID 89 (H): N 121.987 121.987 118.362 3.625 RESID 89 (H): C 173.253 173.253 173.932 -0.679 RESID 89 (H): CA 55.530 55.530 55.840 -0.310 RESID 89 (H): CB 36.622 36.622 31.298 5.324 RESID 89 (H): H 9.568 9.568 8.355 1.213 RESID 90 (Q): N 112.816 112.816 116.669 -3.853 RESID 90 (Q): C 175.640 175.640 173.795 1.845 RESID 90 (Q): CA 53.060 53.060 54.638 -1.577 RESID 90 (Q): CB 32.977 32.977 32.803 0.174 RESID 90 (Q): H 7.942 7.942 8.455 -0.513 RESID 91 (I): N 119.354 119.354 120.208 -0.854 RESID 91 (I): C 172.309 172.309 173.260 -0.951 RESID 91 (I): CA 61.019 61.019 60.380 0.639 RESID 91 (I): CB 41.077 41.077 42.118 -1.041 RESID 91 (I): H 8.937 8.937 8.844 0.093 RESID 92 (L): N 125.414 125.414 126.143 -0.729 RESID 92 (L): C 175.848 175.848 175.478 0.370 RESID 92 (L): CA 55.084 55.084 55.252 -0.168 RESID 92 (L): CB 40.637 40.637 42.555 -1.918 RESID 92 (L): H 7.192 7.192 8.523 -1.331 RESID 93 (V): N 116.666 116.666 119.711 -3.045 RESID 93 (V): C 173.013 173.013 173.437 -0.424 RESID 93 (V): CA 58.637 58.637 59.421 -0.784 RESID 93 (V): CB 35.844 35.844 35.411 0.433 RESID 93 (V): H 9.225 9.225 8.987 0.238 RESID 94 (E): N 124.248 124.248 127.896 -3.648 RESID 94 (E): CA 53.418 53.418 53.756 -0.338 RESID 94 (E): CB 32.133 32.133 33.055 -0.922 RESID 94 (E): H 8.549 8.549 8.783 -0.234 RESID 95 (F): C 175.472 175.472 175.983 -0.511 RESID 95 (F): CA 56.710 56.710 56.952 -0.242 RESID 95 (F): CB 38.774 38.774 39.621 -0.847 RESID 96 (S): N 119.651 119.651 120.296 -0.645 RESID 96 (S): C 173.024 173.024 175.508 -2.484 RESID 96 (S): CA 57.233 57.233 57.198 0.035 RESID 96 (S): CB 65.249 65.249 65.696 -0.447 RESID 96 (S): H 8.203 8.203 8.530 -0.327 RESID 97 (Q): N 120.894 120.894 123.540 -2.646 RESID 97 (Q): C 179.424 179.424 177.813 1.611 RESID 97 (Q): CA 58.799 58.799 60.051 -1.252 RESID 97 (Q): CB 26.863 26.863 28.417 -1.554 RESID 97 (Q): H 8.949 8.949 8.911 0.038 RESID 98 (E): N 121.467 121.467 119.197 2.270 RESID 98 (E): C 177.401 177.401 178.153 -0.752 RESID 98 (E): CA 59.056 59.056 59.455 -0.399 RESID 98 (E): CB 28.654 28.654 29.383 -0.729 RESID 98 (E): H 8.759 8.759 8.435 0.324 RESID 99 (C): N 122.363 122.363 119.437 2.926 RESID 99 (C): C 178.667 178.667 177.418 1.249 RESID 99 (C): CA 61.683 61.683 63.099 -1.416 RESID 99 (C): CB 27.002 27.002 26.812 0.190 RESID 99 (C): H 8.194 8.194 7.893 0.301 RESID 100 (V): N 120.067 120.067 119.521 0.546 RESID 100 (V): C 178.191 178.191 178.061 0.130 RESID 100 (V): CA 66.503 66.503 66.831 -0.328 RESID 100 (V): CB 31.299 31.299 31.487 -0.188 RESID 100 (V): H 8.584 8.584 8.316 0.268 RESID 101 (S): N 117.155 117.155 116.216 0.939 RESID 101 (S): C 177.930 177.930 176.765 1.165 RESID 101 (S): CA 61.182 61.182 61.569 -0.387 RESID 101 (S): CB 62.112 62.112 62.769 -0.657 RESID 101 (S): H 8.685 8.685 8.535 0.150 RESID 102 (N): N 120.931 120.931 120.355 0.576 RESID 102 (N): C 178.047 178.047 177.597 0.450 RESID 102 (N): CA 56.108 56.108 55.894 0.214 RESID 102 (N): CB 37.456 37.456 38.091 -0.635 RESID 102 (N): H 8.638 8.638 8.110 0.528 RESID 103 (F): N 124.907 124.907 122.496 2.411 RESID 103 (F): C 177.886 177.886 177.650 0.236 RESID 103 (F): CA 61.734 61.734 61.788 -0.054 RESID 103 (F): CB 38.976 38.976 39.364 -0.388 RESID 103 (F): H 8.495 8.495 8.933 -0.438 RESID 104 (E): N 120.930 120.930 120.529 0.401 RESID 104 (E): C 180.036 180.036 178.887 1.149 RESID 104 (E): CA 59.070 59.070 59.092 -0.022 RESID 104 (E): CB 28.323 28.323 29.808 -1.486 RESID 104 (E): H 8.614 8.614 8.561 0.053 RESID 105 (R): N 119.201 119.201 118.848 0.353 RESID 105 (R): C 178.097 178.097 178.355 -0.258 RESID 105 (R): CA 58.179 58.179 59.185 -1.006 RESID 105 (R): CB 29.305 29.305 30.123 -0.818 RESID 105 (R): H 7.976 7.976 8.059 -0.083 RESID 106 (T): N 114.725 114.725 113.151 1.574 RESID 106 (T): C 175.323 175.323 175.769 -0.446 RESID 106 (T): CA 65.164 65.164 65.487 -0.323 RESID 106 (T): CB 68.964 68.964 68.946 0.018 RESID 106 (T): H 7.744 7.744 7.969 -0.225 RESID 107 (H): N 116.911 116.911 116.211 0.700 RESID 107 (H): C 174.769 174.769 174.407 0.362 RESID 107 (H): CA 56.636 56.636 55.633 1.003 RESID 107 (H): CB 29.833 29.833 30.120 -0.287 RESID 107 (H): H 8.033 8.033 7.723 0.310 RESID 108 (N): N 118.204 118.204 115.790 2.414 RESID 108 (N): C 173.328 173.328 173.848 -0.520 RESID 108 (N): CA 53.859 53.859 54.772 -0.913 RESID 108 (N): CB 36.623 36.623 36.496 0.127 RESID 108 (N): H 8.135 8.135 8.407 -0.272 RESID 109 (C): N 111.643 111.643 112.220 -0.577 RESID 109 (C): C 171.934 171.934 173.876 -1.942 RESID 109 (C): CA 55.233 55.233 56.833 -1.600 RESID 109 (C): CB 29.518 29.518 30.254 -0.736 RESID 109 (C): H 7.493 7.493 7.350 0.143 RESID 110 (R): N 117.680 117.680 121.555 -3.875 RESID 110 (R): C 179.018 179.018 178.003 1.015 RESID 110 (R): CA 54.914 54.914 55.784 -0.870 RESID 110 (R): CB 30.252 30.252 31.172 -0.920 RESID 110 (R): H 8.271 8.271 8.612 -0.341 RESID 111 (I): N 124.684 124.684 120.065 4.619 RESID 111 (I): CA 63.115 63.115 63.139 -0.024 RESID 111 (I): CB 37.530 37.530 37.307 0.223 RESID 111 (I): H 9.551 9.551 8.696 0.855 RESID 112 (T): N 106.975 106.975 108.012 -1.037 RESID 112 (T): C 175.160 175.160 174.579 0.581 RESID 112 (T): CA 60.029 60.029 62.790 -2.761 RESID 112 (T): CB 67.949 67.949 68.380 -0.432 RESID 112 (T): H 6.484 6.484 7.674 -1.190 RESID 113 (S): N 118.281 118.281 116.587 1.694 RESID 113 (S): C 173.813 173.813 173.780 0.033 RESID 113 (S): CA 58.470 58.470 57.377 1.093 RESID 113 (S): CB 62.730 62.730 63.754 -1.024 RESID 113 (S): H 7.446 7.446 7.719 -0.273 RESID 114 (E): N 121.273 121.273 121.462 -0.189 RESID 114 (E): CA 56.911 56.911 57.419 -0.508 RESID 114 (E): CB 27.463 27.463 27.953 -0.490 RESID 114 (E): H 8.350 8.350 9.097 -0.747 RESID 115 (T): N 109.184 109.184 105.536 3.648 RESID 115 (T): C 177.031 177.031 176.039 0.992 RESID 115 (T): CA 61.908 61.908 62.199 -0.291 RESID 115 (T): CB 69.072 69.072 70.148 -1.076 RESID 115 (T): H 7.689 7.689 8.312 -0.623 RESID 116 (T): N 115.339 115.339 119.075 -3.736 RESID 116 (T): C 175.023 175.023 174.610 0.413 RESID 116 (T): CA 63.834 63.834 67.111 -3.277 RESID 116 (T): CB 68.130 68.130 68.797 -0.668 RESID 116 (T): H 7.979 7.979 8.479 -0.500 RESID 117 (N): N 118.558 118.558 117.012 1.546 RESID 117 (N): C 174.413 174.413 173.864 0.549 RESID 117 (N): CA 53.549 53.549 52.425 1.124 RESID 117 (N): CB 37.548 37.548 38.048 -0.500 RESID 117 (N): H 8.295 8.295 8.406 -0.111 RESID 118 (C): N 116.611 116.611 117.732 -1.121 RESID 118 (C): C 174.430 174.430 173.475 0.955 RESID 118 (C): CA 58.206 58.206 57.420 0.786 RESID 118 (C): CB 28.866 28.866 31.929 -3.063 RESID 118 (C): H 7.548 7.548 7.789 -0.241 RESID 119 (L): N 125.613 125.613 123.663 1.950 RESID 119 (L): C 174.612 174.612 175.096 -0.484 RESID 119 (L): CA 54.869 54.869 54.128 0.741 RESID 119 (L): CB 42.394 42.394 45.712 -3.318 RESID 119 (L): H 8.840 8.840 9.145 -0.305 RESID 120 (M): N 128.079 128.079 123.699 4.380 RESID 120 (M): C 174.384 174.384 174.463 -0.079 RESID 120 (M): CA 53.292 53.292 54.058 -0.766 RESID 120 (M): H 9.274 9.274 8.838 0.436 RESID 121 (I): N 120.093 120.093 120.145 -0.052 RESID 121 (I): C 176.479 176.479 175.263 1.216 RESID 121 (I): CA 55.536 55.536 59.551 -4.016 RESID 121 (I): CB 36.335 36.335 40.826 -4.491 RESID 121 (I): H 8.527 8.527 8.915 -0.388 RESID 122 (I): N 119.127 119.127 119.966 -0.839 RESID 122 (I): C 174.904 174.904 174.556 0.348 RESID 122 (I): CA 57.790 57.790 58.209 -0.419 RESID 122 (I): CB 41.605 41.605 41.922 -0.318 RESID 122 (I): H 8.913 8.913 9.025 -0.112 RESID 123 (G): N 106.647 106.647 107.305 -0.658 RESID 123 (G): C 170.571 170.571 172.334 -1.763 RESID 123 (G): CA 43.698 43.698 45.156 -1.458 RESID 123 (G): H 8.373 8.373 8.505 -0.132 RESID 124 (D): N 119.021 119.021 118.809 0.212 RESID 124 (D): C 174.481 174.481 173.981 0.500 RESID 124 (D): CA 53.993 53.993 55.196 -1.203 RESID 124 (D): CB 39.163 39.163 39.337 -0.174 RESID 124 (D): H 7.712 7.712 8.183 -0.471 RESID 125 (A): N 122.997 122.997 119.496 3.501 RESID 125 (A): C 175.798 175.798 175.807 -0.009 RESID 125 (A): CA 49.258 49.258 50.312 -1.054 RESID 125 (A): CB 23.466 23.466 22.061 1.405 RESID 125 (A): H 8.502 8.502 7.570 0.932 RESID 126 (D): N 121.643 121.643 121.594 0.049 RESID 126 (D): C 174.129 174.129 174.716 -0.587 RESID 126 (D): CA 51.984 51.984 52.344 -0.360 RESID 126 (D): CB 43.380 43.380 44.648 -1.268 RESID 126 (D): H 8.656 8.656 8.977 -0.321 RESID 127 (L): N 124.869 124.869 123.288 1.581 RESID 127 (L): C 175.007 175.007 175.760 -0.753 RESID 127 (L): CA 53.944 53.944 54.277 -0.333 RESID 127 (L): CB 43.759 43.759 42.987 0.772 RESID 127 (L): H 8.886 8.886 8.217 0.669 RESID 128 (V): N 122.817 122.817 126.860 -4.043 RESID 128 (V): C 173.242 173.242 173.552 -0.310 RESID 128 (V): CA 58.875 58.875 60.289 -1.414 RESID 128 (V): CB 34.062 34.062 35.878 -1.816 RESID 128 (V): H 8.737 8.737 8.839 -0.102 RESID 129 (Y): N 120.375 120.375 125.834 -5.459 RESID 129 (Y): C 176.280 176.280 175.936 0.344 RESID 129 (Y): CA 57.265 57.265 57.404 -0.139 RESID 129 (Y): CB 38.931 38.931 39.698 -0.767 RESID 129 (Y): H 8.585 8.585 8.647 -0.062 RESID 130 (V): N 121.466 121.466 117.736 3.730 RESID 130 (V): C 174.139 174.139 174.474 -0.335 RESID 130 (V): CA 59.324 59.324 58.744 0.580 RESID 130 (V): CB 34.193 34.193 35.123 -0.930 RESID 130 (V): H 8.851 8.851 8.669 0.182 RESID 131 (T): N 113.648 113.648 111.202 2.446 RESID 131 (T): C 175.861 175.861 175.743 0.118 RESID 131 (T): CA 59.748 59.748 59.852 -0.104 RESID 131 (T): CB 70.864 70.864 71.192 -0.328 RESID 131 (T): H 7.768 7.768 8.120 -0.352 RESID 132 (N): N 119.407 119.407 120.762 -1.355 RESID 132 (N): CA 56.643 56.643 56.742 -0.099 RESID 132 (N): CB 38.269 38.269 38.394 -0.125 RESID 132 (N): H 8.518 8.518 8.804 -0.286 RESID 133 (S): C 176.763 176.763 176.599 0.164 RESID 133 (S): CA 61.287 61.287 61.385 -0.097 RESID 134 (R): N 124.193 124.193 122.625 1.568 RESID 134 (R): C 178.393 178.393 178.920 -0.527 RESID 134 (R): CA 57.034 57.034 58.868 -1.834 RESID 134 (R): CB 29.051 29.051 30.409 -1.357 RESID 134 (R): H 7.333 7.333 7.835 -0.502 RESID 135 (A): N 124.165 124.165 123.382 0.783 RESID 135 (A): C 180.063 180.063 179.997 0.066 RESID 135 (A): CA 55.239 55.239 55.231 0.008 RESID 135 (A): CB 16.063 16.063 18.115 -2.052 RESID 135 (A): H 8.656 8.656 8.466 0.190 RESID 136 (M): N 117.770 117.770 116.652 1.118 RESID 136 (M): C 178.837 178.837 178.521 0.316 RESID 136 (M): CA 58.214 58.214 59.287 -1.073 RESID 136 (M): CB 31.493 31.493 32.992 -1.499 RESID 136 (M): H 8.211 8.211 8.520 -0.309 RESID 137 (S): N 114.607 114.607 114.516 0.091 RESID 137 (S): C 176.196 176.196 176.196 0.000 RESID 137 (S): CA 60.589 60.589 60.754 -0.165 RESID 137 (S): CB 62.236 62.236 63.140 -0.904 RESID 137 (S): H 8.021 8.021 8.160 -0.139 RESID 138 (H): N 120.793 120.793 119.296 1.497 RESID 138 (H): C 174.530 174.530 175.495 -0.965 RESID 138 (H): CA 58.296 58.296 58.402 -0.106 RESID 138 (H): CB 29.593 29.593 30.874 -1.281 RESID 138 (H): H 8.462 8.462 8.065 0.397 RESID 139 (F): N 114.046 114.046 116.196 -2.150 RESID 139 (F): C 173.540 173.540 175.075 -1.535 RESID 139 (F): CA 58.722 58.722 58.290 0.432 RESID 139 (F): CB 38.583 38.583 39.833 -1.250 RESID 139 (F): H 7.466 7.466 7.566 -0.100 RESID 140 (K): N 110.734 110.734 116.639 -5.905 RESID 140 (K): C 175.951 175.951 175.477 0.474 RESID 140 (K): CA 56.106 56.106 56.933 -0.827 RESID 140 (K): CB 27.887 27.887 29.941 -2.054 RESID 140 (K): H 7.141 7.141 8.083 -0.942 RESID 141 (I): N 114.716 114.716 118.188 -3.472 RESID 141 (I): C 173.514 173.514 173.776 -0.262 RESID 141 (I): CA 58.801 58.801 60.021 -1.220 RESID 141 (I): CB 41.595 41.595 39.974 1.621 RESID 141 (I): H 7.309 7.309 8.028 -0.719 RESID 142 (S): N 115.031 115.031 121.830 -6.799 RESID 142 (S): C 176.437 176.437 175.938 0.499 RESID 142 (S): CA 55.685 55.685 58.122 -2.437 RESID 142 (S): CB 62.911 62.911 64.017 -1.106 RESID 142 (S): H 7.814 7.814 8.302 -0.488 RESID 143 (L): N 127.405 127.405 128.073 -0.668 RESID 143 (L): C 178.496 178.496 177.787 0.709 RESID 143 (L): CA 56.183 56.183 56.078 0.104 RESID 143 (L): CB 40.186 40.186 41.459 -1.273 RESID 143 (L): H 8.735 8.735 9.391 -0.656 RESID 144 (S): N 114.479 114.479 114.409 0.070 RESID 144 (S): CA 60.242 60.242 60.141 0.101 RESID 144 (S): CB 61.694 61.694 62.989 -1.295 RESID 144 (S): H 8.140 8.140 7.864 0.276 RESID 145 (N): N 117.299 117.299 119.056 -1.757 RESID 145 (N): C 175.940 175.940 174.607 1.333 RESID 145 (N): CA 54.269 54.269 53.554 0.715 RESID 145 (N): CB 38.284 38.284 39.377 -1.093 RESID 145 (N): H 7.735 7.735 7.641 0.094 RESID 146 (I): N 112.479 112.479 117.499 -5.020 RESID 146 (I): C 174.155 174.155 173.668 0.487 RESID 146 (I): CA 60.838 60.838 61.398 -0.560 RESID 146 (I): CB 39.123 39.123 39.442 -0.319 RESID 146 (I): H 7.489 7.489 7.367 0.122 RESID 147 (S): N 114.961 114.961 114.748 0.213 RESID 147 (S): CA 56.770 56.770 57.321 -0.551 RESID 147 (S): CB 64.077 64.077 65.063 -0.986 RESID 147 (S): H 7.794 7.794 7.970 -0.176 RESID 148 (S): C 174.292 174.292 174.531 -0.239 RESID 148 (S): CA 58.192 58.192 57.988 0.204 RESID 148 (S): CB 62.840 62.840 63.226 -0.386 RESID 149 (K): N 122.096 122.096 123.075 -0.979 RESID 149 (K): CA 54.607 54.607 55.620 -1.013 RESID 149 (K): CB 33.707 33.707 33.429 0.278 RESID 149 (K): H 8.049 8.049 7.610 0.439 RESID 150 (E): N 120.070 120.070 119.067 1.003 RESID 150 (E): C 174.162 174.162 176.002 -1.840 RESID 150 (E): CA 56.703 56.703 56.797 -0.094 RESID 150 (E): CB 29.037 29.037 30.886 -1.849 RESID 150 (E): H 8.613 8.613 8.556 0.057 RESID 151 (I): N 118.006 118.006 113.219 4.787 RESID 151 (I): C 175.069 175.069 173.995 1.074 RESID 151 (I): CA 59.088 59.088 59.116 -0.028 RESID 151 (I): CB 39.773 39.773 42.073 -2.300 RESID 151 (I): H 6.873 6.873 7.329 -0.456 RESID 152 (V): N 117.278 117.278 118.981 -1.703 RESID 152 (V): CA 56.340 56.340 58.078 -1.738 RESID 152 (V): CB 33.340 33.340 35.950 -2.611 RESID 152 (V): H 8.401 8.401 8.896 -0.495 RESID 153 (P): C 175.090 175.090 175.053 0.037 RESID 153 (P): CA 60.885 60.885 62.335 -1.450 RESID 153 (P): CB 31.113 31.113 31.614 -0.501 RESID 154 (V): N 124.951 124.951 120.347 4.604 RESID 154 (V): C 174.325 174.325 174.328 -0.003 RESID 154 (V): CA 59.700 59.700 60.257 -0.557 RESID 154 (V): CB 35.364 35.364 36.195 -0.831 RESID 154 (V): H 9.206 9.206 8.411 0.795 RESID 155 (L): N 122.272 122.272 127.089 -4.817 RESID 155 (L): C 174.865 174.865 174.472 0.393 RESID 155 (L): CA 52.543 52.543 53.321 -0.778 RESID 155 (L): CB 43.016 43.016 43.709 -0.693 RESID 155 (L): H 7.818 7.818 8.727 -0.909 RESID 156 (N): N 126.663 126.663 126.158 0.505 RESID 156 (N): C 174.956 174.956 174.500 0.456 RESID 156 (N): CA 51.381 51.381 52.045 -0.664 RESID 156 (N): CB 38.588 38.588 39.807 -1.219 RESID 156 (N): H 9.256 9.256 9.076 0.180 RESID 157 (V): N 126.547 126.547 125.840 0.707 RESID 157 (V): C 174.990 174.990 174.506 0.484 RESID 157 (V): CA 62.737 62.737 62.156 0.582 RESID 157 (V): CB 33.901 33.901 33.973 -0.072 RESID 157 (V): H 8.730 8.730 8.837 -0.107 RESID 158 (N): N 122.925 122.925 121.407 1.518 RESID 158 (N): C 174.151 174.151 175.205 -1.054 RESID 158 (N): CA 53.155 53.155 53.314 -0.159 RESID 158 (N): CB 40.955 40.955 41.994 -1.039 RESID 158 (N): H 8.086 8.086 8.335 -0.249 RESID 159 (Q): N 118.639 118.639 118.631 0.008 RESID 159 (Q): C 174.146 174.146 173.841 0.305 RESID 159 (Q): CA 54.960 54.960 54.228 0.732 RESID 159 (Q): CB 33.259 33.259 32.324 0.935 RESID 159 (Q): H 8.013 8.013 8.298 -0.285 RESID 160 (A): N 121.359 121.359 124.643 -3.284 RESID 160 (A): C 176.623 176.623 175.922 0.701 RESID 160 (A): CA 51.336 51.336 51.529 -0.193 RESID 160 (A): CB 20.748 20.748 22.743 -1.995 RESID 160 (A): H 8.277 8.277 8.454 -0.177 RESID 161 (T): N 115.028 115.028 114.383 0.645 RESID 161 (T): CA 59.988 59.988 61.270 -1.282 RESID 161 (T): CB 69.766 69.766 71.947 -2.181 RESID 161 (T): H 9.101 9.101 9.015 0.086 RESID 162 (I): C 175.079 175.079 174.764 0.315 RESID 162 (I): CA 62.025 62.025 62.219 -0.194 RESID 162 (I): CB 39.360 39.360 38.183 1.177 RESID 163 (F): N 128.730 128.730 129.140 -0.410 RESID 163 (F): CA 59.063 59.063 59.402 -0.339 RESID 163 (F): CB 39.535 39.535 42.045 -2.510 RESID 163 (F): H 9.310 9.310 8.774 0.536 RESID 165 (I): C 175.305 175.305 174.246 1.059 RESID 165 (I): CA 60.713 60.713 60.370 0.343 RESID 165 (I): CB 38.555 38.555 37.598 0.957 RESID 166 (D): N 124.971 124.971 121.591 3.380 RESID 166 (D): C 175.583 175.583 175.531 0.052 RESID 166 (D): CA 53.988 53.988 53.923 0.064 RESID 166 (D): CB 41.109 41.109 41.086 0.023 RESID 166 (D): H 8.400 8.400 7.888 0.512 RESID 167 (Q): N 122.323 122.323 124.487 -2.164 RESID 167 (Q): C 175.699 175.699 174.857 0.842 RESID 167 (Q): CA 55.012 55.012 56.030 -1.018 RESID 167 (Q): CB 28.830 28.830 29.604 -0.774 RESID 167 (Q): H 8.379 8.379 8.419 -0.040 RESID 168 (V): N 122.545 122.545 124.734 -2.189 RESID 168 (V): C 176.586 176.586 175.921 0.665 RESID 168 (V): CA 62.315 62.315 60.623 1.692 RESID 168 (V): CB 31.976 31.976 35.397 -3.421 RESID 168 (V): H 8.097 8.097 8.263 -0.166 RESID 169 (G): N 112.864 112.864 110.760 2.104 RESID 169 (G): CA 44.508 44.508 44.772 -0.264 RESID 169 (G): H 8.349 8.349 8.358 -0.009 RESID 171 (L): C 177.338 177.338 177.728 -0.390 RESID 171 (L): CA 54.598 54.598 55.616 -1.018 RESID 171 (L): CB 40.893 40.893 42.243 -1.350 RESID 172 (S): N 117.418 117.418 118.688 -1.270 RESID 172 (S): C 172.759 172.759 174.728 -1.969 RESID 172 (S): CA 57.862 57.862 58.032 -0.170 RESID 172 (S): CB 63.116 63.116 64.157 -1.042 RESID 172 (S): H 7.985 7.985 9.209 -1.224 RESID 173 (T): N 116.665 116.665 115.775 0.890 RESID 173 (T): C 173.571 173.571 173.439 0.132 RESID 173 (T): CA 61.126 61.126 64.041 -2.915 RESID 173 (T): CB 69.260 69.260 68.588 0.672 RESID 173 (T): H 7.922 7.922 8.430 -0.508 RESID 174 (F): N 125.740 125.740 117.584 8.156 RESID 174 (F): CA 54.742 54.742 54.659 0.083 RESID 174 (F): CB 38.364 38.364 39.935 -1.571 RESID 174 (F): H 8.618 8.618 7.842 0.776 RESID 175 (P): C 178.235 178.235 174.772 3.463 RESID 175 (P): CA 61.555 61.555 62.766 -1.211 RESID 175 (P): CB 31.606 31.606 32.836 -1.230 RESID 176 (F): N 119.598 119.598 116.779 2.819 RESID 176 (F): C 178.361 178.361 177.844 0.517 RESID 176 (F): CA 59.631 59.631 59.879 -0.248 RESID 176 (F): CB 39.493 39.493 40.925 -1.433 RESID 176 (F): H 9.179 9.179 8.601 0.578 RESID 177 (V): N 121.283 121.283 119.151 2.132 RESID 177 (V): C 174.922 174.922 177.537 -2.615 RESID 177 (V): CA 62.670 62.670 65.990 -3.321 RESID 177 (V): CB 31.437 31.437 31.580 -0.143 RESID 177 (V): H 9.408 9.408 8.169 1.239 RESID 178 (Y): N 116.602 116.602 118.983 -2.381 RESID 178 (Y): C 176.839 176.839 177.585 -0.746 RESID 178 (Y): CA 56.575 56.575 60.810 -4.235 RESID 178 (Y): CB 35.764 35.764 37.511 -1.746 RESID 178 (Y): H 6.166 6.166 8.329 -2.163 RESID 179 (K): N 118.114 118.114 117.607 0.507 RESID 179 (K): C 176.384 176.384 177.044 -0.660 RESID 179 (K): CA 57.540 57.540 57.872 -0.332 RESID 179 (K): CB 31.024 31.024 32.122 -1.098 RESID 179 (K): H 7.554 7.554 7.848 -0.294 RESID 180 (Y): N 117.346 117.346 116.352 0.994 RESID 180 (Y): C 174.479 174.479 175.560 -1.081 RESID 180 (Y): CA 57.407 57.407 58.160 -0.753 RESID 180 (Y): CB 38.020 38.020 38.712 -0.692 RESID 180 (Y): H 7.788 7.788 7.696 0.092 N HA C CA CB H RESID 14 (D): -0.382 ----- -0.563 -0.762 -0.064 0.589 RESID 15 (S): -1.211 ----- -0.225 -1.235 -0.406 0.008 RESID 16 (V): 1.343 ----- -0.558 -2.353 -0.944 0.455 RESID 17 (F): 5.888 ----- 1.702 3.201 0.176 0.846 RESID 18 (L): 1.513 ----- -2.345 1.201 0.020 0.168 RESID 19 (Q): 7.893 ----- ----- -1.803 2.303 1.267 RESID 20 (P): ----- ----- 0.981 -1.123 -2.018 ----- RESID 21 (W): 4.824 ----- 0.635 1.836 1.412 0.721 RESID 22 (I): 4.935 ----- -0.222 1.296 0.287 0.367 RESID 23 (K): 0.568 ----- -0.170 0.751 -0.522 1.510 RESID 24 (A): -0.978 ----- -0.459 -0.640 -0.822 0.463 RESID 25 (L): 0.013 ----- 1.722 -0.387 -0.683 0.256 RESID 26 (I): 5.381 ----- 2.429 -0.337 -1.743 0.372 RESID 27 (E): 1.324 ----- -0.359 -0.304 -1.232 0.353 RESID 28 (D): 0.560 ----- -0.263 -1.035 -0.511 0.061 RESID 29 (N): 0.934 ----- -1.122 1.106 1.102 -0.413 RESID 30 (S): -0.499 ----- -1.432 -1.764 0.130 0.221 RESID 31 (E): -1.314 ----- -0.593 0.194 1.492 -0.216 RESID 32 (H): 1.019 ----- -0.341 -1.659 -0.163 0.112 RESID 33 (D): 2.893 ----- -1.546 -0.634 -0.393 0.022 RESID 34 (Q): 2.282 ----- -1.014 0.349 -1.939 0.208 RESID 35 (Y): -1.571 ----- -0.130 -2.333 -2.019 0.354 RESID 36 (H): -7.357 ----- ----- -2.990 -1.065 -0.409 RESID 37 (P): ----- ----- 0.170 -2.064 -0.249 ----- RESID 38 (S): 6.220 ----- 0.174 -0.106 -0.543 0.444 RESID 39 (G): 5.336 ----- 0.719 0.453 ----- 1.011 RESID 40 (H): 1.948 ----- 0.477 0.110 -6.563 0.640 RESID 41 (V): -5.899 ----- 0.116 -1.496 -1.969 -0.683 RESID 42 (I): -0.262 ----- ----- 0.092 1.182 -0.336 RESID 43 (P): ----- ----- 0.361 -0.700 0.180 ----- RESID 44 (S): 0.056 ----- -0.585 -0.106 -0.729 0.131 RESID 45 (L): 1.674 ----- 0.665 -2.129 0.012 1.650 RESID 46 (T): -0.918 ----- -0.178 -0.026 0.534 0.395 RESID 47 (K): -0.721 ----- 0.889 -0.951 -0.973 0.047 RESID 48 (Q): 2.039 ----- 0.288 -0.770 -1.012 -0.383 RESID 49 (D): 1.533 ----- -3.057 0.617 0.646 -0.119 RESID 50 (L): -5.532 ----- -0.806 -1.183 -0.855 -0.799 RESID 51 (A): -0.823 ----- 0.415 -0.199 -1.515 -0.133 RESID 52 (L): -1.235 ----- ----- -1.218 -0.195 -0.986 RESID 53 (P): ----- ----- -0.456 0.341 -0.411 ----- RESID 54 (H): 1.165 ----- 0.591 0.464 0.603 -0.444 RESID 55 (M): -2.171 ----- -0.445 -1.222 -0.553 0.108 RESID 56 (S): -0.738 ----- ----- -1.828 -1.052 -0.441 RESID 57 (P): ----- ----- 0.290 -0.932 -0.884 ----- RESID 58 (T): 4.542 ----- 0.160 -0.590 -0.379 -0.788 RESID 59 (I): 7.637 ----- -0.063 2.617 -1.057 -0.213 RESID 60 (L): -8.686 ----- 1.565 -0.841 -1.581 -0.293 RESID 61 (T): -2.278 ----- -0.647 -0.269 1.192 -0.439 RESID 62 (N): 0.485 ----- ----- -1.135 -1.340 -0.172 RESID 63 (P): ----- ----- -1.404 -1.351 0.136 ----- RESID 64 (C): -1.547 ----- -5.462 -4.506 -0.984 -1.079 RESID 65 (H): -6.480 ----- 0.421 -2.526 -1.853 -0.953 RESID 66 (F): -2.012 ----- -0.415 -1.300 1.367 0.184 RESID 67 (A): -4.309 ----- 0.709 -0.191 1.141 -0.431 RESID 68 (K): -2.741 ----- 1.471 -1.062 -1.481 -0.339 RESID 69 (I): -0.752 ----- 0.353 0.018 -0.889 0.759 RESID 70 (T): -0.795 ----- 0.268 -1.187 -1.605 0.028 RESID 71 (K): 2.578 ----- -0.445 0.369 -1.022 -0.129 RESID 72 (F): -0.212 ----- -0.668 -0.110 -1.234 -0.196 RESID 73 (Y): 2.329 ----- 1.307 1.026 -0.710 0.406 RESID 74 (N): -5.112 ----- -0.551 -0.365 -0.093 -0.168 RESID 75 (V): -0.686 ----- -0.437 -0.950 0.496 -0.878 RESID 76 (C): -0.633 ----- ----- 1.167 -3.220 -0.231 RESID 78 (Y): -8.772 ----- -0.745 0.408 -0.122 0.351 RESID 79 (K): -1.322 ----- -0.117 -0.103 -1.097 0.124 RESID 80 (V): -6.045 ----- -1.660 0.283 -0.729 -0.734 RESID 81 (Y): 1.025 ----- 1.186 1.210 -1.851 -0.435 RESID 82 (A): 3.724 ----- -0.944 0.907 1.135 0.447 RESID 83 (S): -1.095 ----- 1.493 0.312 0.273 0.534 RESID 84 (I): -4.972 ----- -0.434 -0.747 -1.267 -0.412 RESID 85 (R): -1.577 ----- 0.345 -2.691 -0.524 1.388 RESID 86 (D): 1.813 ----- -0.582 -0.867 -2.599 -1.179 RESID 87 (S): -5.466 ----- -0.081 -0.465 -0.932 -1.961 RESID 88 (S): 2.407 ----- -1.337 2.236 2.225 0.572 RESID 89 (H): 3.625 ----- -0.679 -0.310 5.324 1.213 RESID 90 (Q): -3.853 ----- 1.845 -1.577 0.174 -0.513 RESID 91 (I): -0.854 ----- -0.951 0.639 -1.041 0.093 RESID 92 (L): -0.729 ----- 0.370 -0.168 -1.918 -1.331 RESID 93 (V): -3.045 ----- -0.424 -0.784 0.433 0.238 RESID 94 (E): -3.648 ----- ----- -0.338 -0.922 -0.234 RESID 95 (F): ----- ----- -0.511 -0.242 -0.847 ----- RESID 96 (S): -0.645 ----- -2.484 0.035 -0.447 -0.327 RESID 97 (Q): -2.646 ----- 1.611 -1.252 -1.554 0.038 RESID 98 (E): 2.270 ----- -0.752 -0.399 -0.729 0.324 RESID 99 (C): 2.926 ----- 1.249 -1.416 0.190 0.301 RESID 100 (V): 0.546 ----- 0.130 -0.328 -0.188 0.268 RESID 101 (S): 0.939 ----- 1.165 -0.387 -0.657 0.150 RESID 102 (N): 0.576 ----- 0.450 0.214 -0.635 0.528 RESID 103 (F): 2.411 ----- 0.236 -0.054 -0.388 -0.438 RESID 104 (E): 0.401 ----- 1.149 -0.022 -1.486 0.053 RESID 105 (R): 0.353 ----- -0.258 -1.006 -0.818 -0.083 RESID 106 (T): 1.574 ----- -0.446 -0.323 0.018 -0.225 RESID 107 (H): 0.700 ----- 0.362 1.003 -0.287 0.310 RESID 108 (N): 2.414 ----- -0.520 -0.913 0.127 -0.272 RESID 109 (C): -0.577 ----- -1.942 -1.600 -0.736 0.143 RESID 110 (R): -3.875 ----- 1.015 -0.870 -0.920 -0.341 RESID 111 (I): 4.619 ----- ----- -0.024 0.223 0.855 RESID 112 (T): -1.037 ----- 0.581 -2.761 -0.432 -1.190 RESID 113 (S): 1.694 ----- 0.033 1.093 -1.024 -0.273 RESID 114 (E): -0.189 ----- ----- -0.508 -0.490 -0.747 RESID 115 (T): 3.648 ----- 0.992 -0.291 -1.076 -0.623 RESID 116 (T): -3.736 ----- 0.413 -3.277 -0.668 -0.500 RESID 117 (N): 1.546 ----- 0.549 1.124 -0.500 -0.111 RESID 118 (C): -1.121 ----- 0.955 0.786 -3.063 -0.241 RESID 119 (L): 1.950 ----- -0.484 0.741 -3.318 -0.305 RESID 120 (M): 4.380 ----- -0.079 -0.766 ----- 0.436 RESID 121 (I): -0.052 ----- 1.216 -4.016 -4.491 -0.388 RESID 122 (I): -0.839 ----- 0.348 -0.419 -0.318 -0.112 RESID 123 (G): -0.658 ----- -1.763 -1.458 ----- -0.132 RESID 124 (D): 0.212 ----- 0.500 -1.203 -0.174 -0.471 RESID 125 (A): 3.501 ----- -0.009 -1.054 1.405 0.932 RESID 126 (D): 0.049 ----- -0.587 -0.360 -1.268 -0.321 RESID 127 (L): 1.581 ----- -0.753 -0.333 0.772 0.669 RESID 128 (V): -4.043 ----- -0.310 -1.414 -1.816 -0.102 RESID 129 (Y): -5.459 ----- 0.344 -0.139 -0.767 -0.062 RESID 130 (V): 3.730 ----- -0.335 0.580 -0.930 0.182 RESID 131 (T): 2.446 ----- 0.118 -0.104 -0.328 -0.352 RESID 132 (N): -1.355 ----- ----- -0.099 -0.125 -0.286 RESID 133 (S): ----- ----- 0.164 -0.097 ----- ----- RESID 134 (R): 1.568 ----- -0.527 -1.834 -1.357 -0.502 RESID 135 (A): 0.783 ----- 0.066 0.008 -2.052 0.190 RESID 136 (M): 1.118 ----- 0.316 -1.073 -1.499 -0.309 RESID 137 (S): 0.091 ----- 0.000 -0.165 -0.904 -0.139 RESID 138 (H): 1.497 ----- -0.965 -0.106 -1.281 0.397 RESID 139 (F): -2.150 ----- -1.535 0.432 -1.250 -0.100 RESID 140 (K): -5.905 ----- 0.474 -0.827 -2.054 -0.942 RESID 141 (I): -3.472 ----- -0.262 -1.220 1.621 -0.719 RESID 142 (S): -6.799 ----- 0.499 -2.437 -1.106 -0.488 RESID 143 (L): -0.668 ----- 0.709 0.104 -1.273 -0.656 RESID 144 (S): 0.070 ----- ----- 0.101 -1.295 0.276 RESID 145 (N): -1.757 ----- 1.333 0.715 -1.093 0.094 RESID 146 (I): -5.020 ----- 0.487 -0.560 -0.319 0.122 RESID 147 (S): 0.213 ----- ----- -0.551 -0.986 -0.176 RESID 148 (S): ----- ----- -0.239 0.204 -0.386 ----- RESID 149 (K): -0.979 ----- ----- -1.013 0.278 0.439 RESID 150 (E): 1.003 ----- -1.840 -0.094 -1.849 0.057 RESID 151 (I): 4.787 ----- 1.074 -0.028 -2.300 -0.456 RESID 152 (V): -1.703 ----- ----- -1.738 -2.611 -0.495 RESID 153 (P): ----- ----- 0.037 -1.450 -0.501 ----- RESID 154 (V): 4.604 ----- -0.003 -0.557 -0.831 0.795 RESID 155 (L): -4.817 ----- 0.393 -0.778 -0.693 -0.909 RESID 156 (N): 0.505 ----- 0.456 -0.664 -1.219 0.180 RESID 157 (V): 0.707 ----- 0.484 0.582 -0.072 -0.107 RESID 158 (N): 1.518 ----- -1.054 -0.159 -1.039 -0.249 RESID 159 (Q): 0.008 ----- 0.305 0.732 0.935 -0.285 RESID 160 (A): -3.284 ----- 0.701 -0.193 -1.995 -0.177 RESID 161 (T): 0.645 ----- ----- -1.282 -2.181 0.086 RESID 162 (I): ----- ----- 0.315 -0.194 1.177 ----- RESID 163 (F): -0.410 ----- ----- -0.339 -2.510 0.536 RESID 165 (I): ----- ----- 1.059 0.343 0.957 ----- RESID 166 (D): 3.380 ----- 0.052 0.064 0.023 0.512 RESID 167 (Q): -2.164 ----- 0.842 -1.018 -0.774 -0.040 RESID 168 (V): -2.189 ----- 0.665 1.692 -3.421 -0.166 RESID 169 (G): 2.104 ----- ----- -0.264 ----- -0.009 RESID 171 (L): ----- ----- -0.390 -1.018 -1.350 ----- RESID 172 (S): -1.270 ----- -1.969 -0.170 -1.042 -1.224 RESID 173 (T): 0.890 ----- 0.132 -2.915 0.672 -0.508 RESID 174 (F): 8.156 ----- ----- 0.083 -1.571 0.776 RESID 175 (P): ----- ----- 3.463 -1.211 -1.230 ----- RESID 176 (F): 2.819 ----- 0.517 -0.248 -1.433 0.578 RESID 177 (V): 2.132 ----- -2.615 -3.321 -0.143 1.239 RESID 178 (Y): -2.381 ----- -0.746 -4.235 -1.746 -2.163 RESID 179 (K): 0.507 ----- -0.660 -0.332 -1.098 -0.294 RESID 180 (Y): 0.994 ----- -1.081 -0.753 -0.692 0.092 DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 150 Average Difference: 0.029 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 146 Average Difference: 0.057 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 165 Average Difference: 0.513 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 160 Average Difference: 0.688 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 150 Average Difference: 0.045 +/- 0.599 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 175.792 -1.492 RESID 13 (T): CA 61.472 61.472 63.101 -1.629 RESID 13 (T): CB 69.201 69.201 68.836 0.365 RESID 14 (D): N 123.228 123.228 122.900 0.328 RESID 14 (D): C 176.245 176.245 176.902 -0.657 RESID 14 (D): CA 53.996 53.996 56.560 -2.564 RESID 14 (D): CB 41.601 41.601 39.996 1.605 RESID 14 (D): H 8.321 8.321 7.935 0.386 RESID 15 (S): N 115.463 115.463 113.684 1.779 RESID 15 (S): C 175.991 175.991 175.919 0.072 RESID 15 (S): CA 58.020 58.020 60.136 -2.116 RESID 15 (S): CB 63.080 63.080 63.017 0.062 RESID 15 (S): H 8.403 8.403 7.278 1.125 RESID 16 (V): N 124.538 124.538 120.887 3.651 RESID 16 (V): C 176.097 176.097 177.348 -1.251 RESID 16 (V): CA 62.750 62.750 65.001 -2.251 RESID 16 (V): CB 30.859 30.859 32.138 -1.279 RESID 16 (V): H 8.139 8.139 7.575 0.564 RESID 17 (F): N 119.242 119.242 112.556 6.686 RESID 17 (F): C 176.086 176.086 174.303 1.783 RESID 17 (F): CA 58.934 58.934 56.171 2.763 RESID 17 (F): CB 38.133 38.133 39.332 -1.199 RESID 17 (F): H 7.575 7.575 6.958 0.617 RESID 18 (L): N 121.292 121.292 121.660 -0.368 RESID 18 (L): C 173.871 173.871 175.452 -1.581 RESID 18 (L): CA 54.048 54.048 53.607 0.441 RESID 18 (L): CB 41.529 41.529 40.307 1.222 RESID 18 (L): H 7.586 7.586 7.381 0.205 RESID 19 (Q): N 128.124 128.124 122.184 5.940 RESID 19 (Q): CA 53.131 53.131 52.278 0.853 RESID 19 (Q): CB 30.299 30.299 29.231 1.068 RESID 19 (Q): H 8.893 8.893 7.792 1.101 RESID 20 (P): C 176.974 176.974 176.223 0.751 RESID 20 (P): CA 62.459 62.459 63.697 -1.238 RESID 20 (P): CB 29.693 29.693 31.647 -1.954 RESID 21 (W): N 126.042 126.042 122.667 3.375 RESID 21 (W): C 176.624 176.624 176.193 0.431 RESID 21 (W): CA 58.241 58.241 57.355 0.886 RESID 21 (W): CB 31.457 31.457 30.404 1.053 RESID 21 (W): H 9.813 9.813 9.435 0.378 RESID 22 (I): N 128.281 128.281 123.282 4.999 RESID 22 (I): C 176.776 176.776 177.197 -0.421 RESID 22 (I): CA 66.628 66.628 65.363 1.265 RESID 22 (I): CB 37.455 37.455 37.346 0.109 RESID 22 (I): H 8.438 8.438 8.155 0.283 RESID 23 (K): N 121.661 121.661 121.152 0.509 RESID 23 (K): C 177.812 177.812 178.144 -0.332 RESID 23 (K): CA 60.467 60.467 59.869 0.598 RESID 23 (K): CB 31.055 31.055 31.956 -0.901 RESID 23 (K): H 9.062 9.062 7.820 1.242 RESID 24 (A): N 120.454 120.454 121.647 -1.193 RESID 24 (A): C 179.285 179.285 179.739 -0.454 RESID 24 (A): CA 54.076 54.076 54.671 -0.595 RESID 24 (A): CB 17.220 17.220 17.984 -0.764 RESID 24 (A): H 8.447 8.447 8.082 0.365 RESID 25 (L): N 120.482 120.482 119.955 0.527 RESID 25 (L): C 180.269 180.269 178.686 1.583 RESID 25 (L): CA 58.102 58.102 58.141 -0.039 RESID 25 (L): CB 41.636 41.636 42.086 -0.450 RESID 25 (L): H 8.071 8.071 7.891 0.180 RESID 26 (I): N 119.868 119.868 116.195 3.673 RESID 26 (I): C 179.617 179.617 178.068 1.549 RESID 26 (I): CA 63.547 63.547 62.014 1.533 RESID 26 (I): CB 35.786 35.786 36.870 -1.083 RESID 26 (I): H 8.158 8.158 7.410 0.748 RESID 27 (E): N 122.067 122.067 121.379 0.688 RESID 27 (E): C 179.103 179.103 179.170 -0.067 RESID 27 (E): CA 59.138 59.138 59.271 -0.133 RESID 27 (E): CB 28.461 28.461 29.449 -0.988 RESID 27 (E): H 8.543 8.543 8.247 0.296 RESID 28 (D): N 119.228 119.228 117.311 1.917 RESID 28 (D): C 176.992 176.992 176.682 0.310 RESID 28 (D): CA 55.657 55.657 55.517 0.140 RESID 28 (D): CB 40.403 40.403 41.138 -0.735 RESID 28 (D): H 8.396 8.396 8.252 0.144 RESID 29 (N): N 117.545 117.545 117.462 0.083 RESID 29 (N): C 174.277 174.277 174.788 -0.511 RESID 29 (N): CA 53.694 53.694 52.344 1.350 RESID 29 (N): CB 40.069 40.069 39.113 0.956 RESID 29 (N): H 7.536 7.536 7.477 0.059 RESID 30 (S): N 115.444 115.444 114.361 1.083 RESID 30 (S): C 173.942 173.942 174.914 -0.972 RESID 30 (S): CA 58.804 58.804 60.873 -2.069 RESID 30 (S): CB 63.838 63.838 63.945 -0.107 RESID 30 (S): H 7.704 7.704 8.256 -0.552 RESID 31 (E): N 122.456 122.456 122.004 0.452 RESID 31 (E): C 176.234 176.234 176.297 -0.063 RESID 31 (E): CA 55.633 55.633 55.985 -0.352 RESID 31 (E): CB 29.619 29.619 27.941 1.678 RESID 31 (E): H 8.287 8.287 8.444 -0.157 RESID 32 (H): N 120.953 120.953 120.046 0.907 RESID 32 (H): C 174.779 174.779 175.051 -0.272 RESID 32 (H): CA 56.355 56.355 58.223 -1.868 RESID 32 (H): CB 29.467 29.467 29.863 -0.396 RESID 32 (H): H 8.207 8.207 8.093 0.114 RESID 33 (D): N 120.471 120.471 117.259 3.212 RESID 33 (D): C 175.225 175.225 176.524 -1.299 RESID 33 (D): CA 54.277 54.277 54.621 -0.344 RESID 33 (D): CB 40.007 40.007 40.495 -0.488 RESID 33 (D): H 8.256 8.256 8.141 0.115 RESID 34 (Q): N 118.522 118.522 116.959 1.563 RESID 34 (Q): C 175.275 175.275 176.366 -1.091 RESID 34 (Q): CA 55.388 55.388 55.453 -0.065 RESID 34 (Q): CB 28.586 28.586 30.568 -1.982 RESID 34 (Q): H 7.854 7.854 7.564 0.290 RESID 35 (Y): N 120.831 120.831 122.329 -1.498 RESID 35 (Y): C 174.882 174.882 175.065 -0.183 RESID 35 (Y): CA 56.752 56.752 58.907 -2.155 RESID 35 (Y): CB 36.712 36.712 39.312 -2.600 RESID 35 (Y): H 8.072 8.072 7.949 0.123 RESID 36 (H): N 121.429 121.429 127.028 -5.599 RESID 36 (H): CA 53.280 53.280 56.703 -3.424 RESID 36 (H): CB 29.223 29.223 30.106 -0.883 RESID 36 (H): H 7.788 7.788 7.947 -0.159 RESID 37 (P): C 177.021 177.021 176.806 0.215 RESID 37 (P): CA 62.947 62.947 65.059 -2.112 RESID 37 (P): CB 31.735 31.735 31.999 -0.264 RESID 38 (S): N 117.550 117.550 112.049 5.501 RESID 38 (S): C 174.281 174.281 174.598 -0.317 RESID 38 (S): CA 57.494 57.494 57.547 -0.053 RESID 38 (S): CB 63.795 63.795 64.063 -0.268 RESID 38 (S): H 8.808 8.808 8.459 0.349 RESID 39 (G): N 113.547 113.547 110.606 2.941 RESID 39 (G): C 173.690 173.690 173.029 0.661 RESID 39 (G): CA 44.463 44.463 44.940 -0.476 RESID 39 (G): H 8.564 8.564 7.909 0.655 RESID 40 (H): N 121.529 121.529 122.089 -0.560 RESID 40 (H): C 175.794 175.794 175.679 0.115 RESID 40 (H): CA 55.796 55.796 56.375 -0.579 RESID 40 (H): CB 26.887 26.887 32.869 -5.982 RESID 40 (H): H 9.071 9.071 8.558 0.513 RESID 41 (V): N 115.423 115.423 121.023 -5.600 RESID 41 (V): C 176.247 176.247 176.113 0.134 RESID 41 (V): CA 62.424 62.424 64.241 -1.817 RESID 41 (V): CB 31.201 31.201 33.145 -1.944 RESID 41 (V): H 8.201 8.201 8.880 -0.679 RESID 42 (I): N 120.213 120.213 112.629 7.584 RESID 42 (I): CA 58.655 58.655 57.383 1.272 RESID 42 (I): CB 39.579 39.579 38.709 0.870 RESID 42 (I): H 7.305 7.305 7.288 0.017 RESID 43 (P): C 177.076 177.076 176.333 0.743 RESID 43 (P): CA 62.446 62.446 63.259 -0.813 RESID 43 (P): CB 32.486 32.486 32.633 -0.147 RESID 44 (S): N 116.530 116.530 115.405 1.125 RESID 44 (S): C 173.398 173.398 174.109 -0.711 RESID 44 (S): CA 57.636 57.636 57.949 -0.313 RESID 44 (S): CB 63.032 63.032 63.407 -0.375 RESID 44 (S): H 8.436 8.436 8.319 0.117 RESID 45 (L): N 127.441 127.441 127.711 -0.270 RESID 45 (L): C 178.103 178.103 177.164 0.939 RESID 45 (L): CA 52.534 52.534 54.367 -1.833 RESID 45 (L): CB 42.737 42.737 43.348 -0.611 RESID 45 (L): H 9.947 9.947 8.537 1.410 RESID 46 (T): N 114.571 114.571 112.868 1.703 RESID 46 (T): C 175.217 175.217 175.703 -0.486 RESID 46 (T): CA 60.441 60.441 59.912 0.529 RESID 46 (T): CB 71.156 71.156 71.064 0.092 RESID 46 (T): H 9.328 9.328 8.948 0.380 RESID 47 (K): N 120.404 120.404 119.630 0.774 RESID 47 (K): C 179.434 179.434 179.182 0.252 RESID 47 (K): CA 59.340 59.340 60.778 -1.438 RESID 47 (K): CB 30.960 30.960 32.149 -1.189 RESID 47 (K): H 8.690 8.690 8.613 0.077 RESID 48 (Q): N 119.487 119.487 118.165 1.322 RESID 48 (Q): C 178.691 178.691 178.330 0.361 RESID 48 (Q): CA 58.356 58.356 58.778 -0.422 RESID 48 (Q): CB 27.365 27.365 28.499 -1.134 RESID 48 (Q): H 8.082 8.082 8.007 0.075 RESID 49 (D): N 122.541 122.541 120.154 2.387 RESID 49 (D): C 175.759 175.759 178.199 -2.440 RESID 49 (D): CA 57.516 57.516 56.913 0.603 RESID 49 (D): CB 41.147 41.147 40.852 0.295 RESID 49 (D): H 7.743 7.743 7.507 0.236 RESID 50 (L): N 113.803 113.803 119.563 -5.760 RESID 50 (L): C 178.243 178.243 179.079 -0.836 RESID 50 (L): CA 56.063 56.063 57.591 -1.528 RESID 50 (L): CB 41.162 41.162 41.655 -0.493 RESID 50 (L): H 7.307 7.307 8.223 -0.916 RESID 51 (A): N 120.417 120.417 121.907 -1.490 RESID 51 (A): C 178.660 178.660 177.925 0.735 RESID 51 (A): CA 53.718 53.718 54.264 -0.547 RESID 51 (A): CB 18.193 18.193 19.635 -1.442 RESID 51 (A): H 7.677 7.677 7.977 -0.300 RESID 52 (L): N 116.642 116.642 118.402 -1.760 RESID 52 (L): CA 51.307 51.307 52.011 -0.704 RESID 52 (L): CB 42.099 42.099 42.407 -0.308 RESID 52 (L): H 6.992 6.992 7.699 -0.707 RESID 53 (P): C 177.594 177.594 177.844 -0.250 RESID 53 (P): CA 65.466 65.466 64.740 0.726 RESID 53 (P): CB 31.761 31.761 31.890 -0.129 RESID 54 (H): N 112.752 112.752 112.508 0.244 RESID 54 (H): C 175.187 175.187 174.407 0.780 RESID 54 (H): CA 57.695 57.695 57.023 0.673 RESID 54 (H): CB 28.716 28.716 28.498 0.218 RESID 54 (H): H 8.274 8.274 8.469 -0.195 RESID 55 (M): N 116.326 116.326 118.295 -1.969 RESID 55 (M): C 175.522 175.522 175.683 -0.161 RESID 55 (M): CA 53.185 53.185 54.203 -1.018 RESID 55 (M): CB 32.240 32.240 32.245 -0.005 RESID 55 (M): H 7.254 7.254 7.323 -0.069 RESID 56 (S): N 116.685 116.685 116.758 -0.073 RESID 56 (S): CA 54.269 54.269 54.221 0.048 RESID 56 (S): CB 63.227 63.227 64.400 -1.173 RESID 56 (S): H 7.038 7.038 7.391 -0.353 RESID 57 (P): C 178.714 178.714 178.003 0.711 RESID 57 (P): CA 64.333 64.333 65.501 -1.167 RESID 57 (P): CB 31.044 31.044 31.817 -0.773 RESID 58 (T): N 115.440 115.440 109.171 6.269 RESID 58 (T): C 175.811 175.811 175.235 0.576 RESID 58 (T): CA 65.411 65.411 64.583 0.828 RESID 58 (T): CB 68.208 68.208 68.390 -0.182 RESID 58 (T): H 7.560 7.560 7.870 -0.310 RESID 59 (I): N 122.823 122.823 120.393 2.430 RESID 59 (I): C 176.672 176.672 177.472 -0.800 RESID 59 (I): CA 64.230 64.230 63.261 0.969 RESID 59 (I): CB 37.283 37.283 38.350 -1.067 RESID 59 (I): H 7.182 7.182 7.441 -0.259 RESID 60 (L): N 113.853 113.853 118.963 -5.110 RESID 60 (L): C 179.288 179.288 178.139 1.149 RESID 60 (L): CA 56.589 56.589 57.386 -0.798 RESID 60 (L): CB 40.734 40.734 42.082 -1.348 RESID 60 (L): H 7.894 7.894 7.923 -0.029 RESID 61 (T): N 107.267 107.267 106.772 0.495 RESID 61 (T): C 173.987 173.987 174.200 -0.213 RESID 61 (T): CA 61.516 61.516 61.605 -0.089 RESID 61 (T): CB 69.919 69.919 69.067 0.852 RESID 61 (T): H 7.427 7.427 7.822 -0.395 RESID 62 (N): N 121.377 121.377 119.908 1.469 RESID 62 (N): CA 49.977 49.977 50.594 -0.617 RESID 62 (N): CB 39.885 39.885 40.182 -0.297 RESID 62 (N): H 7.368 7.368 7.818 -0.450 RESID 63 (P): C 176.868 176.868 178.131 -1.263 RESID 63 (P): CA 64.130 64.130 64.960 -0.830 RESID 63 (P): CB 32.275 32.275 32.212 0.062 RESID 64 (C): N 113.208 113.208 114.212 -1.004 RESID 64 (C): C 170.205 170.205 175.149 -4.944 RESID 64 (C): CA 56.943 56.943 60.413 -3.470 RESID 64 (C): CB 26.242 26.242 26.778 -0.536 RESID 64 (C): H 7.072 7.072 8.491 -1.419 RESID 65 (H): N 108.987 108.987 116.359 -7.372 RESID 65 (H): C 174.303 174.303 173.950 0.353 RESID 65 (H): CA 56.141 56.141 57.445 -1.304 RESID 65 (H): CB 28.565 28.565 29.745 -1.180 RESID 65 (H): H 6.651 6.651 7.663 -1.012 RESID 66 (F): N 116.823 116.823 119.721 -2.898 RESID 66 (F): C 174.308 174.308 174.107 0.201 RESID 66 (F): CA 56.990 56.990 56.861 0.129 RESID 66 (F): CB 41.535 41.535 42.030 -0.495 RESID 66 (F): H 7.548 7.548 7.720 -0.172 RESID 67 (A): N 119.242 119.242 124.667 -5.425 RESID 67 (A): C 175.495 175.495 175.300 0.195 RESID 67 (A): CA 50.842 50.842 51.370 -0.528 RESID 67 (A): CB 24.144 24.144 22.702 1.442 RESID 67 (A): H 8.646 8.646 9.290 -0.644 RESID 68 (K): N 118.338 118.338 123.343 -5.005 RESID 68 (K): C 176.011 176.011 175.166 0.845 RESID 68 (K): CA 54.557 54.557 54.614 -0.056 RESID 68 (K): CB 34.575 34.575 34.354 0.221 RESID 68 (K): H 8.373 8.373 8.612 -0.239 RESID 69 (I): N 126.321 126.321 126.574 -0.253 RESID 69 (I): C 176.711 176.711 176.962 -0.251 RESID 69 (I): CA 61.581 61.581 60.441 1.140 RESID 69 (I): CB 37.161 37.161 37.317 -0.156 RESID 69 (I): H 9.660 9.660 8.988 0.672 RESID 70 (T): N 118.154 118.154 118.782 -0.628 RESID 70 (T): C 175.076 175.076 174.672 0.404 RESID 70 (T): CA 60.883 60.883 62.255 -1.372 RESID 70 (T): CB 68.643 68.643 70.510 -1.867 RESID 70 (T): H 8.785 8.785 8.678 0.107 RESID 71 (K): N 122.877 122.877 119.227 3.650 RESID 71 (K): C 173.355 173.355 173.596 -0.241 RESID 71 (K): CA 56.459 56.459 56.027 0.432 RESID 71 (K): CB 34.142 34.142 34.052 0.090 RESID 71 (K): H 7.088 7.088 7.124 -0.036 RESID 72 (F): N 122.143 122.143 123.321 -1.178 RESID 72 (F): C 175.071 175.071 175.630 -0.559 RESID 72 (F): CA 57.980 57.980 57.701 0.279 RESID 72 (F): CB 39.359 39.359 39.993 -0.634 RESID 72 (F): H 8.530 8.530 8.428 0.102 RESID 73 (Y): N 123.208 123.208 122.505 0.703 RESID 73 (Y): C 176.295 176.295 174.514 1.781 RESID 73 (Y): CA 60.464 60.464 59.504 0.960 RESID 73 (Y): CB 39.634 39.634 40.072 -0.438 RESID 73 (Y): H 9.437 9.437 9.094 0.343 RESID 74 (N): N 113.786 113.786 117.044 -3.258 RESID 74 (N): C 172.652 172.652 173.343 -0.691 RESID 74 (N): CA 52.675 52.675 52.594 0.081 RESID 74 (N): CB 39.801 39.801 39.452 0.349 RESID 74 (N): H 7.993 7.993 8.237 -0.244 RESID 75 (V): N 124.913 124.913 125.299 -0.386 RESID 75 (V): C 175.179 175.179 175.548 -0.369 RESID 75 (V): CA 61.422 61.422 62.179 -0.757 RESID 75 (V): CB 33.185 33.185 32.629 0.556 RESID 75 (V): H 7.721 7.721 8.550 -0.829 RESID 76 (C): N 125.698 125.698 126.225 -0.527 RESID 76 (C): CA 57.694 57.694 56.740 0.954 RESID 76 (C): CB 27.993 27.993 31.637 -3.644 RESID 76 (C): H 8.677 8.677 8.874 -0.197 RESID 78 (Y): N 109.730 109.730 119.003 -9.273 RESID 78 (Y): C 173.592 173.592 174.078 -0.486 RESID 78 (Y): CA 60.078 60.078 58.453 1.625 RESID 78 (Y): CB 35.627 35.627 35.408 0.219 RESID 78 (Y): H 8.215 8.215 8.379 -0.164 RESID 79 (K): N 119.181 119.181 119.703 -0.522 RESID 79 (K): C 175.198 175.198 175.123 0.075 RESID 79 (K): CA 55.243 55.243 55.682 -0.439 RESID 79 (K): CB 33.522 33.522 34.850 -1.328 RESID 79 (K): H 7.695 7.695 7.894 -0.199 RESID 80 (V): N 118.700 118.700 124.245 -5.545 RESID 80 (V): C 172.953 172.953 174.564 -1.611 RESID 80 (V): CA 61.093 61.093 61.040 0.053 RESID 80 (V): CB 34.048 34.048 34.280 -0.232 RESID 80 (V): H 7.478 7.478 7.897 -0.419 RESID 81 (Y): N 128.065 128.065 126.766 1.299 RESID 81 (Y): C 175.948 175.948 174.687 1.261 RESID 81 (Y): CA 57.836 57.836 56.452 1.384 RESID 81 (Y): CB 37.594 37.594 40.180 -2.586 RESID 81 (Y): H 8.851 8.851 9.292 -0.441 RESID 82 (A): N 130.227 130.227 126.320 3.907 RESID 82 (A): C 174.291 174.291 175.368 -1.077 RESID 82 (A): CA 51.702 51.702 50.841 0.861 RESID 82 (A): CB 24.004 24.004 22.870 1.134 RESID 82 (A): H 9.673 9.673 9.348 0.325 RESID 83 (S): N 112.455 112.455 112.763 -0.308 RESID 83 (S): C 175.055 175.055 173.642 1.413 RESID 83 (S): CA 56.656 56.656 56.940 -0.284 RESID 83 (S): CB 65.405 65.405 66.458 -1.053 RESID 83 (S): H 8.975 8.975 8.431 0.544 RESID 84 (I): N 115.288 115.288 115.144 0.144 RESID 84 (I): C 173.569 173.569 173.904 -0.335 RESID 84 (I): CA 57.822 57.822 59.129 -1.307 RESID 84 (I): CB 41.310 41.310 42.558 -1.248 RESID 84 (I): H 8.657 8.657 9.129 -0.472 RESID 85 (R): N 116.138 116.138 125.179 -9.041 RESID 85 (R): C 174.594 174.594 175.427 -0.833 RESID 85 (R): CA 52.721 52.721 54.885 -2.164 RESID 85 (R): CB 33.188 33.188 33.595 -0.407 RESID 85 (R): H 9.306 9.306 8.621 0.685 RESID 86 (D): N 121.622 121.622 128.012 -6.390 RESID 86 (D): C 175.804 175.804 176.172 -0.368 RESID 86 (D): CA 51.666 51.666 53.176 -1.510 RESID 86 (D): CB 38.969 38.969 41.216 -2.247 RESID 86 (D): H 7.506 7.506 8.256 -0.750 RESID 87 (S): N 109.487 109.487 113.475 -3.988 RESID 87 (S): C 174.343 174.343 173.764 0.579 RESID 87 (S): CA 59.775 59.775 59.330 0.445 RESID 87 (S): CB 62.824 62.824 63.398 -0.573 RESID 87 (S): H 6.452 6.452 8.471 -2.019 RESID 88 (S): N 117.714 117.714 115.609 2.105 RESID 88 (S): C 172.322 172.322 172.949 -0.627 RESID 88 (S): CA 60.625 60.625 58.994 1.631 RESID 88 (S): CB 66.392 66.392 64.949 1.443 RESID 88 (S): H 8.852 8.852 8.459 0.393 RESID 89 (H): N 121.987 121.987 119.354 2.633 RESID 89 (H): C 173.253 173.253 173.334 -0.081 RESID 89 (H): CA 55.530 55.530 54.432 1.098 RESID 89 (H): CB 36.622 36.622 33.735 2.887 RESID 89 (H): H 9.568 9.568 8.662 0.906 RESID 90 (Q): N 112.816 112.816 121.640 -8.824 RESID 90 (Q): C 175.640 175.640 173.978 1.662 RESID 90 (Q): CA 53.060 53.060 54.724 -1.664 RESID 90 (Q): CB 32.977 32.977 31.314 1.663 RESID 90 (Q): H 7.942 7.942 8.906 -0.964 RESID 91 (I): N 119.354 119.354 122.951 -3.597 RESID 91 (I): C 172.309 172.309 173.381 -1.072 RESID 91 (I): CA 61.019 61.019 59.724 1.295 RESID 91 (I): CB 41.077 41.077 42.413 -1.336 RESID 91 (I): H 8.937 8.937 9.030 -0.093 RESID 92 (L): N 125.414 125.414 126.811 -1.397 RESID 92 (L): C 175.848 175.848 175.556 0.292 RESID 92 (L): CA 55.084 55.084 55.138 -0.054 RESID 92 (L): CB 40.637 40.637 42.128 -1.491 RESID 92 (L): H 7.192 7.192 8.573 -1.381 RESID 93 (V): N 116.666 116.666 120.624 -3.958 RESID 93 (V): C 173.013 173.013 173.406 -0.393 RESID 93 (V): CA 58.637 58.637 59.666 -1.029 RESID 93 (V): CB 35.844 35.844 35.339 0.505 RESID 93 (V): H 9.225 9.225 9.120 0.105 RESID 94 (E): N 124.248 124.248 127.758 -3.510 RESID 94 (E): CA 53.418 53.418 53.580 -0.162 RESID 94 (E): CB 32.133 32.133 33.514 -1.381 RESID 94 (E): H 8.549 8.549 8.817 -0.268 RESID 95 (F): C 175.472 175.472 176.143 -0.671 RESID 95 (F): CA 56.710 56.710 56.477 0.233 RESID 95 (F): CB 38.774 38.774 40.487 -1.713 RESID 96 (S): N 119.651 119.651 119.335 0.316 RESID 96 (S): C 173.024 173.024 175.714 -2.690 RESID 96 (S): CA 57.233 57.233 57.562 -0.329 RESID 96 (S): CB 65.249 65.249 65.017 0.231 RESID 96 (S): H 8.203 8.203 8.653 -0.450 RESID 97 (Q): N 120.894 120.894 121.956 -1.062 RESID 97 (Q): C 179.424 179.424 178.293 1.131 RESID 97 (Q): CA 58.799 58.799 59.688 -0.888 RESID 97 (Q): CB 26.863 26.863 28.636 -1.773 RESID 97 (Q): H 8.949 8.949 8.899 0.050 RESID 98 (E): N 121.467 121.467 119.408 2.059 RESID 98 (E): C 177.401 177.401 178.272 -0.871 RESID 98 (E): CA 59.056 59.056 59.410 -0.354 RESID 98 (E): CB 28.654 28.654 29.429 -0.775 RESID 98 (E): H 8.759 8.759 8.503 0.256 RESID 99 (C): N 122.363 122.363 119.601 2.762 RESID 99 (C): C 178.667 178.667 177.283 1.384 RESID 99 (C): CA 61.683 61.683 63.170 -1.487 RESID 99 (C): CB 27.002 27.002 26.783 0.219 RESID 99 (C): H 8.194 8.194 8.123 0.071 RESID 100 (V): N 120.067 120.067 119.160 0.907 RESID 100 (V): C 178.191 178.191 177.895 0.296 RESID 100 (V): CA 66.503 66.503 66.742 -0.239 RESID 100 (V): CB 31.299 31.299 31.601 -0.302 RESID 100 (V): H 8.584 8.584 8.165 0.419 RESID 101 (S): N 117.155 117.155 116.142 1.013 RESID 101 (S): C 177.930 177.930 176.566 1.364 RESID 101 (S): CA 61.182 61.182 61.367 -0.185 RESID 101 (S): CB 62.112 62.112 62.586 -0.474 RESID 101 (S): H 8.685 8.685 8.286 0.399 RESID 102 (N): N 120.931 120.931 120.281 0.650 RESID 102 (N): C 178.047 178.047 177.554 0.493 RESID 102 (N): CA 56.108 56.108 55.895 0.213 RESID 102 (N): CB 37.456 37.456 37.989 -0.533 RESID 102 (N): H 8.638 8.638 8.187 0.451 RESID 103 (F): N 124.907 124.907 122.127 2.780 RESID 103 (F): C 177.886 177.886 177.614 0.272 RESID 103 (F): CA 61.734 61.734 61.679 0.055 RESID 103 (F): CB 38.976 38.976 39.248 -0.272 RESID 103 (F): H 8.495 8.495 8.788 -0.293 RESID 104 (E): N 120.930 120.930 120.444 0.486 RESID 104 (E): C 180.036 180.036 179.174 0.862 RESID 104 (E): CA 59.070 59.070 59.329 -0.259 RESID 104 (E): CB 28.323 28.323 29.792 -1.469 RESID 104 (E): H 8.614 8.614 8.435 0.179 RESID 105 (R): N 119.201 119.201 117.801 1.400 RESID 105 (R): C 178.097 178.097 178.633 -0.536 RESID 105 (R): CA 58.179 58.179 58.848 -0.669 RESID 105 (R): CB 29.305 29.305 30.186 -0.881 RESID 105 (R): H 7.976 7.976 7.951 0.025 RESID 106 (T): N 114.725 114.725 113.182 1.543 RESID 106 (T): C 175.323 175.323 175.767 -0.444 RESID 106 (T): CA 65.164 65.164 65.602 -0.438 RESID 106 (T): CB 68.964 68.964 68.861 0.103 RESID 106 (T): H 7.744 7.744 7.813 -0.069 RESID 107 (H): N 116.911 116.911 115.672 1.239 RESID 107 (H): C 174.769 174.769 174.417 0.352 RESID 107 (H): CA 56.636 56.636 56.621 0.015 RESID 107 (H): CB 29.833 29.833 30.616 -0.783 RESID 107 (H): H 8.033 8.033 7.654 0.379 RESID 108 (N): N 118.204 118.204 117.157 1.047 RESID 108 (N): C 173.328 173.328 174.338 -1.010 RESID 108 (N): CA 53.859 53.859 54.603 -0.744 RESID 108 (N): CB 36.623 36.623 36.107 0.516 RESID 108 (N): H 8.135 8.135 8.325 -0.190 RESID 109 (C): N 111.643 111.643 112.348 -0.705 RESID 109 (C): C 171.934 171.934 172.996 -1.062 RESID 109 (C): CA 55.233 55.233 56.195 -0.962 RESID 109 (C): CB 29.518 29.518 30.617 -1.099 RESID 109 (C): H 7.493 7.493 7.411 0.082 RESID 110 (R): N 117.680 117.680 119.405 -1.725 RESID 110 (R): C 179.018 179.018 178.074 0.944 RESID 110 (R): CA 54.914 54.914 55.373 -0.459 RESID 110 (R): CB 30.252 30.252 31.343 -1.091 RESID 110 (R): H 8.271 8.271 8.070 0.201 RESID 111 (I): N 124.684 124.684 120.081 4.603 RESID 111 (I): CA 63.115 63.115 63.052 0.063 RESID 111 (I): CB 37.530 37.530 37.440 0.090 RESID 111 (I): H 9.551 9.551 8.706 0.845 RESID 112 (T): N 106.975 106.975 108.068 -1.093 RESID 112 (T): C 175.160 175.160 175.075 0.085 RESID 112 (T): CA 60.029 60.029 62.141 -2.112 RESID 112 (T): CB 67.949 67.949 68.727 -0.778 RESID 112 (T): H 6.484 6.484 7.680 -1.196 RESID 113 (S): N 118.281 118.281 119.187 -0.906 RESID 113 (S): C 173.813 173.813 174.377 -0.564 RESID 113 (S): CA 58.470 58.470 60.214 -1.744 RESID 113 (S): CB 62.730 62.730 62.358 0.372 RESID 113 (S): H 7.446 7.446 7.539 -0.093 RESID 114 (E): N 121.273 121.273 120.338 0.935 RESID 114 (E): CA 56.911 56.911 57.553 -0.642 RESID 114 (E): CB 27.463 27.463 27.737 -0.274 RESID 114 (E): H 8.350 8.350 8.522 -0.172 RESID 115 (T): N 109.184 109.184 107.296 1.888 RESID 115 (T): C 177.031 177.031 176.614 0.417 RESID 115 (T): CA 61.908 61.908 62.967 -1.059 RESID 115 (T): CB 69.072 69.072 69.123 -0.051 RESID 115 (T): H 7.689 7.689 7.921 -0.232 RESID 116 (T): N 115.339 115.339 118.869 -3.530 RESID 116 (T): C 175.023 175.023 174.565 0.458 RESID 116 (T): CA 63.834 63.834 67.113 -3.279 RESID 116 (T): CB 68.130 68.130 68.686 -0.556 RESID 116 (T): H 7.979 7.979 8.534 -0.555 RESID 117 (N): N 118.558 118.558 114.886 3.672 RESID 117 (N): C 174.413 174.413 174.072 0.341 RESID 117 (N): CA 53.549 53.549 51.793 1.756 RESID 117 (N): CB 37.548 37.548 37.346 0.202 RESID 117 (N): H 8.295 8.295 8.371 -0.076 RESID 118 (C): N 116.611 116.611 119.098 -2.487 RESID 118 (C): C 174.430 174.430 173.607 0.823 RESID 118 (C): CA 58.206 58.206 58.410 -0.204 RESID 118 (C): CB 28.866 28.866 31.690 -2.824 RESID 118 (C): H 7.548 7.548 7.902 -0.354 RESID 119 (L): N 125.613 125.613 122.718 2.895 RESID 119 (L): C 174.612 174.612 174.969 -0.357 RESID 119 (L): CA 54.869 54.869 53.999 0.870 RESID 119 (L): CB 42.394 42.394 45.792 -3.398 RESID 119 (L): H 8.840 8.840 8.959 -0.119 RESID 120 (M): N 128.079 128.079 126.449 1.630 RESID 120 (M): C 174.384 174.384 174.423 -0.039 RESID 120 (M): CA 53.292 53.292 55.428 -2.136 RESID 120 (M): H 9.274 9.274 8.854 0.420 RESID 121 (I): N 120.093 120.093 125.739 -5.646 RESID 121 (I): C 176.479 176.479 175.625 0.854 RESID 121 (I): CA 55.536 55.536 58.322 -2.786 RESID 121 (I): CB 36.335 36.335 38.014 -1.679 RESID 121 (I): H 8.527 8.527 9.064 -0.537 RESID 122 (I): N 119.127 119.127 121.612 -2.485 RESID 122 (I): C 174.904 174.904 175.050 -0.146 RESID 122 (I): CA 57.790 57.790 58.517 -0.726 RESID 122 (I): CB 41.605 41.605 41.383 0.222 RESID 122 (I): H 8.913 8.913 8.678 0.235 RESID 123 (G): N 106.647 106.647 108.871 -2.224 RESID 123 (G): C 170.571 170.571 172.577 -2.006 RESID 123 (G): CA 43.698 43.698 44.833 -1.135 RESID 123 (G): H 8.373 8.373 8.604 -0.231 RESID 124 (D): N 119.021 119.021 119.672 -0.651 RESID 124 (D): C 174.481 174.481 174.420 0.061 RESID 124 (D): CA 53.993 53.993 55.019 -1.026 RESID 124 (D): CB 39.163 39.163 40.245 -1.082 RESID 124 (D): H 7.712 7.712 8.276 -0.564 RESID 125 (A): N 122.997 122.997 123.750 -0.753 RESID 125 (A): C 175.798 175.798 176.070 -0.272 RESID 125 (A): CA 49.258 49.258 50.146 -0.888 RESID 125 (A): CB 23.466 23.466 22.636 0.830 RESID 125 (A): H 8.502 8.502 7.539 0.963 RESID 126 (D): N 121.643 121.643 124.408 -2.765 RESID 126 (D): C 174.129 174.129 175.376 -1.247 RESID 126 (D): CA 51.984 51.984 53.185 -1.201 RESID 126 (D): CB 43.380 43.380 44.319 -0.939 RESID 126 (D): H 8.656 8.656 8.801 -0.145 RESID 127 (L): N 124.869 124.869 126.161 -1.292 RESID 127 (L): C 175.007 175.007 175.455 -0.448 RESID 127 (L): CA 53.944 53.944 55.328 -1.384 RESID 127 (L): CB 43.759 43.759 42.461 1.298 RESID 127 (L): H 8.886 8.886 8.558 0.328 RESID 128 (V): N 122.817 122.817 120.273 2.544 RESID 128 (V): C 173.242 173.242 173.925 -0.683 RESID 128 (V): CA 58.875 58.875 59.791 -0.916 RESID 128 (V): CB 34.062 34.062 34.769 -0.707 RESID 128 (V): H 8.737 8.737 8.707 0.030 RESID 129 (Y): N 120.375 120.375 115.384 4.991 RESID 129 (Y): C 176.280 176.280 173.491 2.789 RESID 129 (Y): CA 57.265 57.265 56.442 0.823 RESID 129 (Y): CB 38.931 38.931 41.041 -2.110 RESID 129 (Y): H 8.585 8.585 7.867 0.718 RESID 130 (V): N 121.466 121.466 122.303 -0.837 RESID 130 (V): C 174.139 174.139 174.516 -0.377 RESID 130 (V): CA 59.324 59.324 59.719 -0.395 RESID 130 (V): CB 34.193 34.193 35.603 -1.410 RESID 130 (V): H 8.851 8.851 9.020 -0.169 RESID 131 (T): N 113.648 113.648 118.088 -4.440 RESID 131 (T): C 175.861 175.861 175.339 0.522 RESID 131 (T): CA 59.748 59.748 60.697 -0.949 RESID 131 (T): CB 70.864 70.864 70.650 0.214 RESID 131 (T): H 7.768 7.768 8.312 -0.544 RESID 132 (N): N 119.407 119.407 120.253 -0.846 RESID 132 (N): CA 56.643 56.643 57.129 -0.486 RESID 132 (N): CB 38.269 38.269 38.467 -0.198 RESID 132 (N): H 8.518 8.518 8.487 0.031 RESID 133 (S): C 176.763 176.763 176.443 0.320 RESID 133 (S): CA 61.287 61.287 61.320 -0.033 RESID 134 (R): N 124.193 124.193 122.419 1.774 RESID 134 (R): C 178.393 178.393 178.330 0.063 RESID 134 (R): CA 57.034 57.034 59.163 -2.129 RESID 134 (R): CB 29.051 29.051 30.263 -1.212 RESID 134 (R): H 7.333 7.333 7.691 -0.358 RESID 135 (A): N 124.165 124.165 121.429 2.736 RESID 135 (A): C 180.063 180.063 179.983 0.080 RESID 135 (A): CA 55.239 55.239 55.089 0.150 RESID 135 (A): CB 16.063 16.063 18.451 -2.389 RESID 135 (A): H 8.656 8.656 8.384 0.272 RESID 136 (M): N 117.770 117.770 116.395 1.375 RESID 136 (M): C 178.837 178.837 177.990 0.847 RESID 136 (M): CA 58.214 58.214 58.826 -0.612 RESID 136 (M): CB 31.493 31.493 32.688 -1.194 RESID 136 (M): H 8.211 8.211 7.931 0.280 RESID 137 (S): N 114.607 114.607 114.069 0.538 RESID 137 (S): C 176.196 176.196 175.851 0.345 RESID 137 (S): CA 60.589 60.589 59.921 0.668 RESID 137 (S): CB 62.236 62.236 63.595 -1.359 RESID 137 (S): H 8.021 8.021 8.035 -0.014 RESID 138 (H): N 120.793 120.793 118.653 2.140 RESID 138 (H): C 174.530 174.530 174.974 -0.444 RESID 138 (H): CA 58.296 58.296 57.776 0.520 RESID 138 (H): CB 29.593 29.593 30.457 -0.865 RESID 138 (H): H 8.462 8.462 8.017 0.445 RESID 139 (F): N 114.046 114.046 114.979 -0.933 RESID 139 (F): C 173.540 173.540 175.787 -2.247 RESID 139 (F): CA 58.722 58.722 58.758 -0.036 RESID 139 (F): CB 38.583 38.583 40.222 -1.639 RESID 139 (F): H 7.466 7.466 7.782 -0.316 RESID 140 (K): N 110.734 110.734 115.554 -4.820 RESID 140 (K): C 175.951 175.951 175.119 0.832 RESID 140 (K): CA 56.106 56.106 57.161 -1.055 RESID 140 (K): CB 27.887 27.887 29.574 -1.687 RESID 140 (K): H 7.141 7.141 8.174 -1.033 RESID 141 (I): N 114.716 114.716 119.605 -4.889 RESID 141 (I): C 173.514 173.514 174.510 -0.996 RESID 141 (I): CA 58.801 58.801 59.793 -0.992 RESID 141 (I): CB 41.595 41.595 39.720 1.875 RESID 141 (I): H 7.309 7.309 7.865 -0.556 RESID 142 (S): N 115.031 115.031 120.910 -5.879 RESID 142 (S): C 176.437 176.437 174.378 2.059 RESID 142 (S): CA 55.685 55.685 58.316 -2.631 RESID 142 (S): CB 62.911 62.911 63.466 -0.555 RESID 142 (S): H 7.814 7.814 8.294 -0.480 RESID 143 (L): N 127.405 127.405 127.401 0.004 RESID 143 (L): C 178.496 178.496 178.473 0.023 RESID 143 (L): CA 56.183 56.183 56.236 -0.053 RESID 143 (L): CB 40.186 40.186 42.357 -2.171 RESID 143 (L): H 8.735 8.735 9.239 -0.504 RESID 144 (S): N 114.479 114.479 113.926 0.553 RESID 144 (S): CA 60.242 60.242 61.011 -0.769 RESID 144 (S): CB 61.694 61.694 63.002 -1.308 RESID 144 (S): H 8.140 8.140 8.775 -0.635 RESID 145 (N): N 117.299 117.299 117.952 -0.653 RESID 145 (N): C 175.940 175.940 174.811 1.129 RESID 145 (N): CA 54.269 54.269 53.748 0.521 RESID 145 (N): CB 38.284 38.284 39.861 -1.577 RESID 145 (N): H 7.735 7.735 7.877 -0.142 RESID 146 (I): N 112.479 112.479 113.076 -0.597 RESID 146 (I): C 174.155 174.155 175.227 -1.072 RESID 146 (I): CA 60.838 60.838 60.978 -0.140 RESID 146 (I): CB 39.123 39.123 39.547 -0.424 RESID 146 (I): H 7.489 7.489 7.373 0.116 RESID 147 (S): N 114.961 114.961 115.898 -0.937 RESID 147 (S): CA 56.770 56.770 56.076 0.694 RESID 147 (S): CB 64.077 64.077 65.393 -1.316 RESID 147 (S): H 7.794 7.794 7.628 0.166 RESID 148 (S): C 174.292 174.292 173.920 0.372 RESID 148 (S): CA 58.192 58.192 59.534 -1.342 RESID 148 (S): CB 62.840 62.840 63.477 -0.638 RESID 149 (K): N 122.096 122.096 120.777 1.319 RESID 149 (K): CA 54.607 54.607 54.145 0.462 RESID 149 (K): CB 33.707 33.707 34.007 -0.300 RESID 149 (K): H 8.049 8.049 7.086 0.963 RESID 150 (E): N 120.070 120.070 121.007 -0.937 RESID 150 (E): C 174.162 174.162 175.585 -1.423 RESID 150 (E): CA 56.703 56.703 57.595 -0.892 RESID 150 (E): CB 29.037 29.037 29.788 -0.751 RESID 150 (E): H 8.613 8.613 8.690 -0.077 RESID 151 (I): N 118.006 118.006 118.520 -0.514 RESID 151 (I): C 175.069 175.069 174.651 0.418 RESID 151 (I): CA 59.088 59.088 60.065 -0.977 RESID 151 (I): CB 39.773 39.773 41.296 -1.523 RESID 151 (I): H 6.873 6.873 7.301 -0.428 RESID 152 (V): N 117.278 117.278 124.363 -7.085 RESID 152 (V): CA 56.340 56.340 58.035 -1.695 RESID 152 (V): CB 33.340 33.340 35.112 -1.772 RESID 152 (V): H 8.401 8.401 8.852 -0.451 RESID 153 (P): C 175.090 175.090 175.543 -0.453 RESID 153 (P): CA 60.885 60.885 62.773 -1.888 RESID 153 (P): CB 31.113 31.113 32.078 -0.965 RESID 154 (V): N 124.951 124.951 119.346 5.605 RESID 154 (V): C 174.325 174.325 175.108 -0.783 RESID 154 (V): CA 59.700 59.700 60.102 -0.403 RESID 154 (V): CB 35.364 35.364 36.490 -1.126 RESID 154 (V): H 9.206 9.206 8.530 0.676 RESID 155 (L): N 122.272 122.272 125.074 -2.802 RESID 155 (L): C 174.865 174.865 175.558 -0.693 RESID 155 (L): CA 52.543 52.543 53.811 -1.268 RESID 155 (L): CB 43.016 43.016 42.477 0.539 RESID 155 (L): H 7.818 7.818 8.456 -0.638 RESID 156 (N): N 126.663 126.663 124.184 2.479 RESID 156 (N): C 174.956 174.956 174.660 0.296 RESID 156 (N): CA 51.381 51.381 51.736 -0.355 RESID 156 (N): CB 38.588 38.588 38.912 -0.324 RESID 156 (N): H 9.256 9.256 8.949 0.307 RESID 157 (V): N 126.547 126.547 126.563 -0.016 RESID 157 (V): C 174.990 174.990 174.585 0.405 RESID 157 (V): CA 62.737 62.737 62.653 0.084 RESID 157 (V): CB 33.901 33.901 32.581 1.320 RESID 157 (V): H 8.730 8.730 8.775 -0.045 RESID 158 (N): N 122.925 122.925 125.270 -2.345 RESID 158 (N): C 174.151 174.151 174.883 -0.732 RESID 158 (N): CA 53.155 53.155 52.696 0.459 RESID 158 (N): CB 40.955 40.955 41.019 -0.064 RESID 158 (N): H 8.086 8.086 8.987 -0.901 RESID 159 (Q): N 118.639 118.639 117.738 0.901 RESID 159 (Q): C 174.146 174.146 173.709 0.437 RESID 159 (Q): CA 54.960 54.960 54.451 0.509 RESID 159 (Q): CB 33.259 33.259 32.830 0.429 RESID 159 (Q): H 8.013 8.013 8.163 -0.150 RESID 160 (A): N 121.359 121.359 125.359 -4.000 RESID 160 (A): C 176.623 176.623 175.612 1.011 RESID 160 (A): CA 51.336 51.336 51.365 -0.029 RESID 160 (A): CB 20.748 20.748 22.756 -2.008 RESID 160 (A): H 8.277 8.277 8.473 -0.196 RESID 161 (T): N 115.028 115.028 116.039 -1.011 RESID 161 (T): CA 59.988 59.988 62.035 -2.047 RESID 161 (T): CB 69.766 69.766 70.994 -1.228 RESID 161 (T): H 9.101 9.101 8.858 0.243 RESID 162 (I): C 175.079 175.079 174.717 0.362 RESID 162 (I): CA 62.025 62.025 60.393 1.632 RESID 162 (I): CB 39.360 39.360 39.880 -0.520 RESID 163 (F): N 128.730 128.730 126.532 2.198 RESID 163 (F): CA 59.063 59.063 56.536 2.527 RESID 163 (F): CB 39.535 39.535 43.741 -4.206 RESID 163 (F): H 9.310 9.310 8.880 0.430 RESID 165 (I): C 175.305 175.305 175.393 -0.088 RESID 165 (I): CA 60.713 60.713 61.918 -1.205 RESID 165 (I): CB 38.555 38.555 39.172 -0.617 RESID 166 (D): N 124.971 124.971 119.437 5.534 RESID 166 (D): C 175.583 175.583 174.399 1.184 RESID 166 (D): CA 53.988 53.988 52.957 1.031 RESID 166 (D): CB 41.109 41.109 42.887 -1.778 RESID 166 (D): H 8.400 8.400 8.151 0.249 RESID 167 (Q): N 122.323 122.323 122.950 -0.627 RESID 167 (Q): C 175.699 175.699 175.635 0.064 RESID 167 (Q): CA 55.012 55.012 56.621 -1.609 RESID 167 (Q): CB 28.830 28.830 29.604 -0.773 RESID 167 (Q): H 8.379 8.379 8.567 -0.188 RESID 168 (V): N 122.545 122.545 125.987 -3.442 RESID 168 (V): C 176.586 176.586 176.250 0.336 RESID 168 (V): CA 62.315 62.315 62.232 0.083 RESID 168 (V): CB 31.976 31.976 32.742 -0.766 RESID 168 (V): H 8.097 8.097 8.306 -0.209 RESID 169 (G): N 112.864 112.864 112.718 0.146 RESID 169 (G): CA 44.508 44.508 44.290 0.218 RESID 169 (G): H 8.349 8.349 8.264 0.085 RESID 171 (L): C 177.338 177.338 177.208 0.130 RESID 171 (L): CA 54.598 54.598 54.781 -0.183 RESID 171 (L): CB 40.893 40.893 43.033 -2.140 RESID 172 (S): N 117.418 117.418 122.166 -4.748 RESID 172 (S): C 172.759 172.759 174.531 -1.772 RESID 172 (S): CA 57.862 57.862 58.056 -0.195 RESID 172 (S): CB 63.116 63.116 64.189 -1.073 RESID 172 (S): H 7.985 7.985 8.592 -0.607 RESID 173 (T): N 116.665 116.665 114.873 1.792 RESID 173 (T): C 173.571 173.571 174.019 -0.448 RESID 173 (T): CA 61.126 61.126 64.185 -3.059 RESID 173 (T): CB 69.260 69.260 69.389 -0.129 RESID 173 (T): H 7.922 7.922 8.430 -0.508 RESID 174 (F): N 125.740 125.740 114.056 11.684 RESID 174 (F): CA 54.742 54.742 53.692 1.050 RESID 174 (F): CB 38.364 38.364 38.522 -0.158 RESID 174 (F): H 8.618 8.618 6.991 1.627 RESID 175 (P): C 178.235 178.235 175.005 3.230 RESID 175 (P): CA 61.555 61.555 63.046 -1.491 RESID 175 (P): CB 31.606 31.606 32.131 -0.525 RESID 176 (F): N 119.598 119.598 116.790 2.808 RESID 176 (F): C 178.361 178.361 177.152 1.209 RESID 176 (F): CA 59.631 59.631 58.006 1.625 RESID 176 (F): CB 39.493 39.493 40.518 -1.025 RESID 176 (F): H 9.179 9.179 7.973 1.206 RESID 177 (V): N 121.283 121.283 123.118 -1.835 RESID 177 (V): C 174.922 174.922 177.216 -2.294 RESID 177 (V): CA 62.670 62.670 65.506 -2.836 RESID 177 (V): CB 31.437 31.437 31.717 -0.280 RESID 177 (V): H 9.408 9.408 7.813 1.595 RESID 178 (Y): N 116.602 116.602 116.590 0.012 RESID 178 (Y): C 176.839 176.839 176.368 0.471 RESID 178 (Y): CA 56.575 56.575 59.111 -2.536 RESID 178 (Y): CB 35.764 35.764 36.772 -1.008 RESID 178 (Y): H 6.166 6.166 8.387 -2.221 RESID 179 (K): N 118.114 118.114 118.464 -0.350 RESID 179 (K): C 176.384 176.384 176.884 -0.500 RESID 179 (K): CA 57.540 57.540 57.952 -0.412 RESID 179 (K): CB 31.024 31.024 31.895 -0.871 RESID 179 (K): H 7.554 7.554 7.114 0.440 RESID 180 (Y): N 117.346 117.346 118.415 -1.069 RESID 180 (Y): C 174.479 174.479 174.309 0.170 RESID 180 (Y): CA 57.407 57.407 57.000 0.407 RESID 180 (Y): CB 38.020 38.020 38.330 -0.310 RESID 180 (Y): H 7.788 7.788 7.634 0.154 N HA C CA CB H RESID 14 (D): 0.328 ----- -0.657 -2.564 1.605 0.386 RESID 15 (S): 1.779 ----- 0.072 -2.116 0.062 1.125 RESID 16 (V): 3.651 ----- -1.251 -2.251 -1.279 0.564 RESID 17 (F): 6.686 ----- 1.783 2.763 -1.199 0.617 RESID 18 (L): -0.368 ----- -1.581 0.441 1.222 0.205 RESID 19 (Q): 5.940 ----- ----- 0.853 1.068 1.101 RESID 20 (P): ----- ----- 0.751 -1.238 -1.954 ----- RESID 21 (W): 3.375 ----- 0.431 0.886 1.053 0.378 RESID 22 (I): 4.999 ----- -0.421 1.265 0.109 0.283 RESID 23 (K): 0.509 ----- -0.332 0.598 -0.901 1.242 RESID 24 (A): -1.193 ----- -0.454 -0.595 -0.764 0.365 RESID 25 (L): 0.527 ----- 1.583 -0.039 -0.450 0.180 RESID 26 (I): 3.673 ----- 1.549 1.533 -1.083 0.748 RESID 27 (E): 0.688 ----- -0.067 -0.133 -0.988 0.296 RESID 28 (D): 1.917 ----- 0.310 0.140 -0.735 0.144 RESID 29 (N): 0.083 ----- -0.511 1.350 0.956 0.059 RESID 30 (S): 1.083 ----- -0.972 -2.069 -0.107 -0.552 RESID 31 (E): 0.452 ----- -0.063 -0.352 1.678 -0.157 RESID 32 (H): 0.907 ----- -0.272 -1.868 -0.396 0.114 RESID 33 (D): 3.212 ----- -1.299 -0.344 -0.488 0.115 RESID 34 (Q): 1.563 ----- -1.091 -0.065 -1.982 0.290 RESID 35 (Y): -1.498 ----- -0.183 -2.155 -2.600 0.123 RESID 36 (H): -5.599 ----- ----- -3.424 -0.883 -0.159 RESID 37 (P): ----- ----- 0.215 -2.112 -0.264 ----- RESID 38 (S): 5.501 ----- -0.317 -0.053 -0.268 0.349 RESID 39 (G): 2.941 ----- 0.661 -0.476 ----- 0.655 RESID 40 (H): -0.560 ----- 0.115 -0.579 -5.982 0.513 RESID 41 (V): -5.600 ----- 0.134 -1.817 -1.944 -0.679 RESID 42 (I): 7.584 ----- ----- 1.272 0.870 0.017 RESID 43 (P): ----- ----- 0.743 -0.813 -0.147 ----- RESID 44 (S): 1.125 ----- -0.711 -0.313 -0.375 0.117 RESID 45 (L): -0.270 ----- 0.939 -1.833 -0.611 1.410 RESID 46 (T): 1.703 ----- -0.486 0.529 0.092 0.380 RESID 47 (K): 0.774 ----- 0.252 -1.438 -1.189 0.077 RESID 48 (Q): 1.322 ----- 0.361 -0.422 -1.134 0.075 RESID 49 (D): 2.387 ----- -2.440 0.603 0.295 0.236 RESID 50 (L): -5.760 ----- -0.836 -1.528 -0.493 -0.916 RESID 51 (A): -1.490 ----- 0.735 -0.547 -1.442 -0.300 RESID 52 (L): -1.760 ----- ----- -0.704 -0.308 -0.707 RESID 53 (P): ----- ----- -0.250 0.726 -0.129 ----- RESID 54 (H): 0.244 ----- 0.780 0.673 0.218 -0.195 RESID 55 (M): -1.969 ----- -0.161 -1.018 -0.005 -0.069 RESID 56 (S): -0.073 ----- ----- 0.048 -1.173 -0.353 RESID 57 (P): ----- ----- 0.711 -1.167 -0.773 ----- RESID 58 (T): 6.269 ----- 0.576 0.828 -0.182 -0.310 RESID 59 (I): 2.430 ----- -0.800 0.969 -1.067 -0.259 RESID 60 (L): -5.110 ----- 1.149 -0.798 -1.348 -0.029 RESID 61 (T): 0.495 ----- -0.213 -0.089 0.852 -0.395 RESID 62 (N): 1.469 ----- ----- -0.617 -0.297 -0.450 RESID 63 (P): ----- ----- -1.263 -0.830 0.062 ----- RESID 64 (C): -1.004 ----- -4.944 -3.470 -0.536 -1.419 RESID 65 (H): -7.372 ----- 0.353 -1.304 -1.180 -1.012 RESID 66 (F): -2.898 ----- 0.201 0.129 -0.495 -0.172 RESID 67 (A): -5.425 ----- 0.195 -0.528 1.442 -0.644 RESID 68 (K): -5.005 ----- 0.845 -0.056 0.221 -0.239 RESID 69 (I): -0.253 ----- -0.251 1.140 -0.156 0.672 RESID 70 (T): -0.628 ----- 0.404 -1.372 -1.867 0.107 RESID 71 (K): 3.650 ----- -0.241 0.432 0.090 -0.036 RESID 72 (F): -1.178 ----- -0.559 0.279 -0.634 0.102 RESID 73 (Y): 0.703 ----- 1.781 0.960 -0.438 0.343 RESID 74 (N): -3.258 ----- -0.691 0.081 0.349 -0.244 RESID 75 (V): -0.386 ----- -0.369 -0.757 0.556 -0.829 RESID 76 (C): -0.527 ----- ----- 0.954 -3.644 -0.197 RESID 78 (Y): -9.273 ----- -0.486 1.625 0.219 -0.164 RESID 79 (K): -0.522 ----- 0.075 -0.439 -1.328 -0.199 RESID 80 (V): -5.545 ----- -1.611 0.053 -0.232 -0.419 RESID 81 (Y): 1.299 ----- 1.261 1.384 -2.586 -0.441 RESID 82 (A): 3.907 ----- -1.077 0.861 1.134 0.325 RESID 83 (S): -0.308 ----- 1.413 -0.284 -1.053 0.544 RESID 84 (I): 0.144 ----- -0.335 -1.307 -1.248 -0.472 RESID 85 (R): -9.041 ----- -0.833 -2.164 -0.407 0.685 RESID 86 (D): -6.390 ----- -0.368 -1.510 -2.247 -0.750 RESID 87 (S): -3.988 ----- 0.579 0.445 -0.573 -2.019 RESID 88 (S): 2.105 ----- -0.627 1.631 1.443 0.393 RESID 89 (H): 2.633 ----- -0.081 1.098 2.887 0.906 RESID 90 (Q): -8.824 ----- 1.662 -1.664 1.663 -0.964 RESID 91 (I): -3.597 ----- -1.072 1.295 -1.336 -0.093 RESID 92 (L): -1.397 ----- 0.292 -0.054 -1.491 -1.381 RESID 93 (V): -3.958 ----- -0.393 -1.029 0.505 0.105 RESID 94 (E): -3.510 ----- ----- -0.162 -1.381 -0.268 RESID 95 (F): ----- ----- -0.671 0.233 -1.713 ----- RESID 96 (S): 0.316 ----- -2.690 -0.329 0.231 -0.450 RESID 97 (Q): -1.062 ----- 1.131 -0.888 -1.773 0.050 RESID 98 (E): 2.059 ----- -0.871 -0.354 -0.775 0.256 RESID 99 (C): 2.762 ----- 1.384 -1.487 0.219 0.071 RESID 100 (V): 0.907 ----- 0.296 -0.239 -0.302 0.419 RESID 101 (S): 1.013 ----- 1.364 -0.185 -0.474 0.399 RESID 102 (N): 0.650 ----- 0.493 0.213 -0.533 0.451 RESID 103 (F): 2.780 ----- 0.272 0.055 -0.272 -0.293 RESID 104 (E): 0.486 ----- 0.862 -0.259 -1.469 0.179 RESID 105 (R): 1.400 ----- -0.536 -0.669 -0.881 0.025 RESID 106 (T): 1.543 ----- -0.444 -0.438 0.103 -0.069 RESID 107 (H): 1.239 ----- 0.352 0.015 -0.783 0.379 RESID 108 (N): 1.047 ----- -1.010 -0.744 0.516 -0.190 RESID 109 (C): -0.705 ----- -1.062 -0.962 -1.099 0.082 RESID 110 (R): -1.725 ----- 0.944 -0.459 -1.091 0.201 RESID 111 (I): 4.603 ----- ----- 0.063 0.090 0.845 RESID 112 (T): -1.093 ----- 0.085 -2.112 -0.778 -1.196 RESID 113 (S): -0.906 ----- -0.564 -1.744 0.372 -0.093 RESID 114 (E): 0.935 ----- ----- -0.642 -0.274 -0.172 RESID 115 (T): 1.888 ----- 0.417 -1.059 -0.051 -0.232 RESID 116 (T): -3.530 ----- 0.458 -3.279 -0.556 -0.555 RESID 117 (N): 3.672 ----- 0.341 1.756 0.202 -0.076 RESID 118 (C): -2.487 ----- 0.823 -0.204 -2.824 -0.354 RESID 119 (L): 2.895 ----- -0.357 0.870 -3.398 -0.119 RESID 120 (M): 1.630 ----- -0.039 -2.136 ----- 0.420 RESID 121 (I): -5.646 ----- 0.854 -2.786 -1.679 -0.537 RESID 122 (I): -2.485 ----- -0.146 -0.726 0.222 0.235 RESID 123 (G): -2.224 ----- -2.006 -1.135 ----- -0.231 RESID 124 (D): -0.651 ----- 0.061 -1.026 -1.082 -0.564 RESID 125 (A): -0.753 ----- -0.272 -0.888 0.830 0.963 RESID 126 (D): -2.765 ----- -1.247 -1.201 -0.939 -0.145 RESID 127 (L): -1.292 ----- -0.448 -1.384 1.298 0.328 RESID 128 (V): 2.544 ----- -0.683 -0.916 -0.707 0.030 RESID 129 (Y): 4.991 ----- 2.789 0.823 -2.110 0.718 RESID 130 (V): -0.837 ----- -0.377 -0.395 -1.410 -0.169 RESID 131 (T): -4.440 ----- 0.522 -0.949 0.214 -0.544 RESID 132 (N): -0.846 ----- ----- -0.486 -0.198 0.031 RESID 133 (S): ----- ----- 0.320 -0.033 ----- ----- RESID 134 (R): 1.774 ----- 0.063 -2.129 -1.212 -0.358 RESID 135 (A): 2.736 ----- 0.080 0.150 -2.389 0.272 RESID 136 (M): 1.375 ----- 0.847 -0.612 -1.194 0.280 RESID 137 (S): 0.538 ----- 0.345 0.668 -1.359 -0.014 RESID 138 (H): 2.140 ----- -0.444 0.520 -0.865 0.445 RESID 139 (F): -0.933 ----- -2.247 -0.036 -1.639 -0.316 RESID 140 (K): -4.820 ----- 0.832 -1.055 -1.687 -1.033 RESID 141 (I): -4.889 ----- -0.996 -0.992 1.875 -0.556 RESID 142 (S): -5.879 ----- 2.059 -2.631 -0.555 -0.480 RESID 143 (L): 0.004 ----- 0.023 -0.053 -2.171 -0.504 RESID 144 (S): 0.553 ----- ----- -0.769 -1.308 -0.635 RESID 145 (N): -0.653 ----- 1.129 0.521 -1.577 -0.142 RESID 146 (I): -0.597 ----- -1.072 -0.140 -0.424 0.116 RESID 147 (S): -0.937 ----- ----- 0.694 -1.316 0.166 RESID 148 (S): ----- ----- 0.372 -1.342 -0.638 ----- RESID 149 (K): 1.319 ----- ----- 0.462 -0.300 0.963 RESID 150 (E): -0.937 ----- -1.423 -0.892 -0.751 -0.077 RESID 151 (I): -0.514 ----- 0.418 -0.977 -1.523 -0.428 RESID 152 (V): -7.085 ----- ----- -1.695 -1.772 -0.451 RESID 153 (P): ----- ----- -0.453 -1.888 -0.965 ----- RESID 154 (V): 5.605 ----- -0.783 -0.403 -1.126 0.676 RESID 155 (L): -2.802 ----- -0.693 -1.268 0.539 -0.638 RESID 156 (N): 2.479 ----- 0.296 -0.355 -0.324 0.307 RESID 157 (V): -0.016 ----- 0.405 0.084 1.320 -0.045 RESID 158 (N): -2.345 ----- -0.732 0.459 -0.064 -0.901 RESID 159 (Q): 0.901 ----- 0.437 0.509 0.429 -0.150 RESID 160 (A): -4.000 ----- 1.011 -0.029 -2.008 -0.196 RESID 161 (T): -1.011 ----- ----- -2.047 -1.228 0.243 RESID 162 (I): ----- ----- 0.362 1.632 -0.520 ----- RESID 163 (F): 2.198 ----- ----- 2.527 -4.206 0.430 RESID 165 (I): ----- ----- -0.088 -1.205 -0.617 ----- RESID 166 (D): 5.534 ----- 1.184 1.031 -1.778 0.249 RESID 167 (Q): -0.627 ----- 0.064 -1.609 -0.773 -0.188 RESID 168 (V): -3.442 ----- 0.336 0.083 -0.766 -0.209 RESID 169 (G): 0.146 ----- ----- 0.218 ----- 0.085 RESID 171 (L): ----- ----- 0.130 -0.183 -2.140 ----- RESID 172 (S): -4.748 ----- -1.772 -0.195 -1.073 -0.607 RESID 173 (T): 1.792 ----- -0.448 -3.059 -0.129 -0.508 RESID 174 (F): 11.684 ----- ----- 1.050 -0.158 1.627 RESID 175 (P): ----- ----- 3.230 -1.491 -0.525 ----- RESID 176 (F): 2.808 ----- 1.209 1.625 -1.025 1.206 RESID 177 (V): -1.835 ----- -2.294 -2.836 -0.280 1.595 RESID 178 (Y): 0.012 ----- 0.471 -2.536 -1.008 -2.221 RESID 179 (K): -0.350 ----- -0.500 -0.412 -0.871 0.440 RESID 180 (Y): -1.069 ----- 0.170 0.407 -0.310 0.154 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 150 Average Difference: 0.170 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 146 Average Difference: 0.050 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 165 Average Difference: 0.440 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 160 Average Difference: 0.625 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 150 Average Difference: 0.016 +/- 0.594 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.851 -0.551 RESID 13 (T): CA 61.472 61.472 61.368 0.104 RESID 13 (T): CB 69.201 69.201 69.108 0.093 RESID 14 (D): N 123.228 123.228 123.670 -0.442 RESID 14 (D): C 176.245 176.245 177.438 -1.193 RESID 14 (D): CA 53.996 53.996 55.177 -1.181 RESID 14 (D): CB 41.601 41.601 41.606 -0.005 RESID 14 (D): H 8.321 8.321 7.814 0.507 RESID 15 (S): N 115.463 115.463 116.696 -1.233 RESID 15 (S): C 175.991 175.991 176.016 -0.025 RESID 15 (S): CA 58.020 58.020 59.359 -1.339 RESID 15 (S): CB 63.080 63.080 63.161 -0.081 RESID 15 (S): H 8.403 8.403 8.665 -0.262 RESID 16 (V): N 124.538 124.538 116.288 8.250 RESID 16 (V): C 176.097 176.097 175.382 0.715 RESID 16 (V): CA 62.750 62.750 63.896 -1.146 RESID 16 (V): CB 30.859 30.859 30.940 -0.081 RESID 16 (V): H 8.139 8.139 7.637 0.502 RESID 17 (F): N 119.242 119.242 117.290 1.952 RESID 17 (F): C 176.086 176.086 174.075 2.011 RESID 17 (F): CA 58.934 58.934 57.863 1.071 RESID 17 (F): CB 38.133 38.133 38.515 -0.382 RESID 17 (F): H 7.575 7.575 7.102 0.473 RESID 18 (L): N 121.292 121.292 121.852 -0.560 RESID 18 (L): C 173.871 173.871 175.142 -1.271 RESID 18 (L): CA 54.048 54.048 53.797 0.251 RESID 18 (L): CB 41.529 41.529 42.028 -0.499 RESID 18 (L): H 7.586 7.586 7.303 0.283 RESID 19 (Q): N 128.124 128.124 126.362 1.762 RESID 19 (Q): CA 53.131 53.131 52.003 1.128 RESID 19 (Q): CB 30.299 30.299 28.784 1.515 RESID 19 (Q): H 8.893 8.893 7.891 1.002 RESID 20 (P): C 176.974 176.974 176.224 0.750 RESID 20 (P): CA 62.459 62.459 63.687 -1.228 RESID 20 (P): CB 29.693 29.693 31.802 -2.109 RESID 21 (W): N 126.042 126.042 121.132 4.910 RESID 21 (W): C 176.624 176.624 176.160 0.464 RESID 21 (W): CA 58.241 58.241 57.628 0.613 RESID 21 (W): CB 31.457 31.457 30.216 1.241 RESID 21 (W): H 9.813 9.813 9.162 0.651 RESID 22 (I): N 128.281 128.281 123.750 4.531 RESID 22 (I): C 176.776 176.776 177.236 -0.460 RESID 22 (I): CA 66.628 66.628 65.648 0.980 RESID 22 (I): CB 37.455 37.455 37.270 0.185 RESID 22 (I): H 8.438 8.438 7.667 0.771 RESID 23 (K): N 121.661 121.661 120.416 1.245 RESID 23 (K): C 177.812 177.812 178.252 -0.440 RESID 23 (K): CA 60.467 60.467 60.185 0.282 RESID 23 (K): CB 31.055 31.055 31.937 -0.882 RESID 23 (K): H 9.062 9.062 7.357 1.705 RESID 24 (A): N 120.454 120.454 121.359 -0.905 RESID 24 (A): C 179.285 179.285 179.812 -0.527 RESID 24 (A): CA 54.076 54.076 54.632 -0.556 RESID 24 (A): CB 17.220 17.220 18.105 -0.885 RESID 24 (A): H 8.447 8.447 8.096 0.351 RESID 25 (L): N 120.482 120.482 120.078 0.404 RESID 25 (L): C 180.269 180.269 178.875 1.394 RESID 25 (L): CA 58.102 58.102 58.041 0.061 RESID 25 (L): CB 41.636 41.636 42.133 -0.496 RESID 25 (L): H 8.071 8.071 7.999 0.072 RESID 26 (I): N 119.868 119.868 118.088 1.780 RESID 26 (I): C 179.617 179.617 177.793 1.824 RESID 26 (I): CA 63.547 63.547 64.140 -0.593 RESID 26 (I): CB 35.786 35.786 37.868 -2.082 RESID 26 (I): H 8.158 8.158 7.978 0.180 RESID 27 (E): N 122.067 122.067 119.822 2.245 RESID 27 (E): C 179.103 179.103 179.213 -0.110 RESID 27 (E): CA 59.138 59.138 59.353 -0.215 RESID 27 (E): CB 28.461 28.461 29.648 -1.187 RESID 27 (E): H 8.543 8.543 7.931 0.612 RESID 28 (D): N 119.228 119.228 116.885 2.343 RESID 28 (D): C 176.992 176.992 176.574 0.418 RESID 28 (D): CA 55.657 55.657 55.805 -0.148 RESID 28 (D): CB 40.403 40.403 40.883 -0.479 RESID 28 (D): H 8.396 8.396 8.331 0.065 RESID 29 (N): N 117.545 117.545 116.608 0.937 RESID 29 (N): C 174.277 174.277 174.827 -0.550 RESID 29 (N): CA 53.694 53.694 52.462 1.232 RESID 29 (N): CB 40.069 40.069 39.034 1.035 RESID 29 (N): H 7.536 7.536 7.546 -0.010 RESID 30 (S): N 115.444 115.444 114.435 1.009 RESID 30 (S): C 173.942 173.942 175.180 -1.238 RESID 30 (S): CA 58.804 58.804 59.271 -0.467 RESID 30 (S): CB 63.838 63.838 63.981 -0.143 RESID 30 (S): H 7.704 7.704 7.550 0.154 RESID 31 (E): N 122.456 122.456 123.852 -1.396 RESID 31 (E): C 176.234 176.234 176.146 0.088 RESID 31 (E): CA 55.633 55.633 55.705 -0.072 RESID 31 (E): CB 29.619 29.619 28.326 1.293 RESID 31 (E): H 8.287 8.287 8.325 -0.038 RESID 32 (H): N 120.953 120.953 120.729 0.224 RESID 32 (H): C 174.779 174.779 174.860 -0.081 RESID 32 (H): CA 56.355 56.355 57.672 -1.317 RESID 32 (H): CB 29.467 29.467 29.241 0.226 RESID 32 (H): H 8.207 8.207 7.847 0.360 RESID 33 (D): N 120.471 120.471 117.664 2.807 RESID 33 (D): C 175.225 175.225 176.508 -1.283 RESID 33 (D): CA 54.277 54.277 54.607 -0.330 RESID 33 (D): CB 40.007 40.007 40.558 -0.551 RESID 33 (D): H 8.256 8.256 8.130 0.126 RESID 34 (Q): N 118.522 118.522 116.844 1.678 RESID 34 (Q): C 175.275 175.275 176.247 -0.972 RESID 34 (Q): CA 55.388 55.388 55.475 -0.087 RESID 34 (Q): CB 28.586 28.586 30.545 -1.959 RESID 34 (Q): H 7.854 7.854 7.525 0.329 RESID 35 (Y): N 120.831 120.831 122.527 -1.696 RESID 35 (Y): C 174.882 174.882 175.295 -0.413 RESID 35 (Y): CA 56.752 56.752 58.700 -1.948 RESID 35 (Y): CB 36.712 36.712 39.241 -2.529 RESID 35 (Y): H 8.072 8.072 7.984 0.088 RESID 36 (H): N 121.429 121.429 127.483 -6.054 RESID 36 (H): CA 53.280 53.280 55.414 -2.134 RESID 36 (H): CB 29.223 29.223 30.725 -1.502 RESID 36 (H): H 7.788 7.788 8.065 -0.277 RESID 37 (P): C 177.021 177.021 176.913 0.108 RESID 37 (P): CA 62.947 62.947 65.057 -2.110 RESID 37 (P): CB 31.735 31.735 31.991 -0.256 RESID 38 (S): N 117.550 117.550 111.200 6.350 RESID 38 (S): C 174.281 174.281 173.857 0.424 RESID 38 (S): CA 57.494 57.494 57.582 -0.088 RESID 38 (S): CB 63.795 63.795 64.032 -0.237 RESID 38 (S): H 8.808 8.808 8.556 0.252 RESID 39 (G): N 113.547 113.547 110.945 2.602 RESID 39 (G): C 173.690 173.690 173.700 -0.010 RESID 39 (G): CA 44.463 44.463 45.273 -0.810 RESID 39 (G): H 8.564 8.564 7.817 0.747 RESID 40 (H): N 121.529 121.529 125.217 -3.688 RESID 40 (H): C 175.794 175.794 176.395 -0.601 RESID 40 (H): CA 55.796 55.796 57.222 -1.426 RESID 40 (H): CB 26.887 26.887 30.338 -3.451 RESID 40 (H): H 9.071 9.071 8.306 0.765 RESID 41 (V): N 115.423 115.423 118.703 -3.280 RESID 41 (V): C 176.247 176.247 175.468 0.779 RESID 41 (V): CA 62.424 62.424 62.596 -0.172 RESID 41 (V): CB 31.201 31.201 33.406 -2.205 RESID 41 (V): H 8.201 8.201 8.791 -0.590 RESID 42 (I): N 120.213 120.213 115.214 4.999 RESID 42 (I): CA 58.655 58.655 57.661 0.994 RESID 42 (I): CB 39.579 39.579 39.265 0.314 RESID 42 (I): H 7.305 7.305 7.371 -0.066 RESID 43 (P): C 177.076 177.076 176.755 0.321 RESID 43 (P): CA 62.446 62.446 62.993 -0.547 RESID 43 (P): CB 32.486 32.486 32.570 -0.084 RESID 44 (S): N 116.530 116.530 115.643 0.887 RESID 44 (S): C 173.398 173.398 173.981 -0.583 RESID 44 (S): CA 57.636 57.636 58.066 -0.430 RESID 44 (S): CB 63.032 63.032 63.558 -0.526 RESID 44 (S): H 8.436 8.436 8.272 0.164 RESID 45 (L): N 127.441 127.441 127.389 0.052 RESID 45 (L): C 178.103 178.103 177.161 0.942 RESID 45 (L): CA 52.534 52.534 53.849 -1.315 RESID 45 (L): CB 42.737 42.737 43.599 -0.862 RESID 45 (L): H 9.947 9.947 8.470 1.477 RESID 46 (T): N 114.571 114.571 113.025 1.546 RESID 46 (T): C 175.217 175.217 175.740 -0.523 RESID 46 (T): CA 60.441 60.441 60.070 0.371 RESID 46 (T): CB 71.156 71.156 70.857 0.299 RESID 46 (T): H 9.328 9.328 8.975 0.353 RESID 47 (K): N 120.404 120.404 120.467 -0.063 RESID 47 (K): C 179.434 179.434 179.089 0.345 RESID 47 (K): CA 59.340 59.340 60.730 -1.389 RESID 47 (K): CB 30.960 30.960 32.089 -1.129 RESID 47 (K): H 8.690 8.690 8.621 0.069 RESID 48 (Q): N 119.487 119.487 118.449 1.038 RESID 48 (Q): C 178.691 178.691 178.248 0.443 RESID 48 (Q): CA 58.356 58.356 58.903 -0.547 RESID 48 (Q): CB 27.365 27.365 28.358 -0.993 RESID 48 (Q): H 8.082 8.082 7.944 0.138 RESID 49 (D): N 122.541 122.541 120.047 2.494 RESID 49 (D): C 175.759 175.759 177.998 -2.239 RESID 49 (D): CA 57.516 57.516 56.917 0.599 RESID 49 (D): CB 41.147 41.147 40.695 0.452 RESID 49 (D): H 7.743 7.743 7.688 0.055 RESID 50 (L): N 113.803 113.803 118.795 -4.992 RESID 50 (L): C 178.243 178.243 178.981 -0.738 RESID 50 (L): CA 56.063 56.063 57.289 -1.226 RESID 50 (L): CB 41.162 41.162 41.684 -0.522 RESID 50 (L): H 7.307 7.307 8.144 -0.837 RESID 51 (A): N 120.417 120.417 122.126 -1.709 RESID 51 (A): C 178.660 178.660 177.978 0.682 RESID 51 (A): CA 53.718 53.718 54.334 -0.616 RESID 51 (A): CB 18.193 18.193 19.495 -1.302 RESID 51 (A): H 7.677 7.677 7.784 -0.107 RESID 52 (L): N 116.642 116.642 116.980 -0.338 RESID 52 (L): CA 51.307 51.307 52.290 -0.983 RESID 52 (L): CB 42.099 42.099 42.663 -0.565 RESID 52 (L): H 6.992 6.992 7.713 -0.721 RESID 53 (P): C 177.594 177.594 177.838 -0.244 RESID 53 (P): CA 65.466 65.466 64.768 0.698 RESID 53 (P): CB 31.761 31.761 31.937 -0.176 RESID 54 (H): N 112.752 112.752 113.089 -0.337 RESID 54 (H): C 175.187 175.187 174.415 0.772 RESID 54 (H): CA 57.695 57.695 56.534 1.161 RESID 54 (H): CB 28.716 28.716 28.175 0.541 RESID 54 (H): H 8.274 8.274 8.458 -0.184 RESID 55 (M): N 116.326 116.326 117.576 -1.250 RESID 55 (M): C 175.522 175.522 175.795 -0.273 RESID 55 (M): CA 53.185 53.185 54.167 -0.982 RESID 55 (M): CB 32.240 32.240 32.795 -0.555 RESID 55 (M): H 7.254 7.254 7.108 0.146 RESID 56 (S): N 116.685 116.685 117.228 -0.543 RESID 56 (S): CA 54.269 54.269 54.252 0.017 RESID 56 (S): CB 63.227 63.227 64.332 -1.105 RESID 56 (S): H 7.038 7.038 7.332 -0.294 RESID 57 (P): C 178.714 178.714 178.454 0.260 RESID 57 (P): CA 64.333 64.333 65.548 -1.215 RESID 57 (P): CB 31.044 31.044 31.907 -0.863 RESID 58 (T): N 115.440 115.440 112.338 3.102 RESID 58 (T): C 175.811 175.811 175.242 0.569 RESID 58 (T): CA 65.411 65.411 66.201 -0.790 RESID 58 (T): CB 68.208 68.208 68.482 -0.274 RESID 58 (T): H 7.560 7.560 7.902 -0.342 RESID 59 (I): N 122.823 122.823 118.600 4.223 RESID 59 (I): C 176.672 176.672 178.024 -1.352 RESID 59 (I): CA 64.230 64.230 63.591 0.639 RESID 59 (I): CB 37.283 37.283 38.415 -1.132 RESID 59 (I): H 7.182 7.182 7.466 -0.284 RESID 60 (L): N 113.853 113.853 119.858 -6.005 RESID 60 (L): C 179.288 179.288 177.815 1.473 RESID 60 (L): CA 56.589 56.589 57.564 -0.975 RESID 60 (L): CB 40.734 40.734 41.639 -0.905 RESID 60 (L): H 7.894 7.894 8.198 -0.304 RESID 61 (T): N 107.267 107.267 106.400 0.867 RESID 61 (T): C 173.987 173.987 174.947 -0.960 RESID 61 (T): CA 61.516 61.516 62.283 -0.768 RESID 61 (T): CB 69.919 69.919 69.175 0.744 RESID 61 (T): H 7.427 7.427 7.843 -0.416 RESID 62 (N): N 121.377 121.377 120.792 0.585 RESID 62 (N): CA 49.977 49.977 50.745 -0.768 RESID 62 (N): CB 39.885 39.885 39.379 0.506 RESID 62 (N): H 7.368 7.368 7.795 -0.427 RESID 63 (P): C 176.868 176.868 178.217 -1.349 RESID 63 (P): CA 64.130 64.130 65.233 -1.103 RESID 63 (P): CB 32.275 32.275 32.209 0.066 RESID 64 (C): N 113.208 113.208 114.543 -1.335 RESID 64 (C): C 170.205 170.205 175.307 -5.102 RESID 64 (C): CA 56.943 56.943 60.691 -3.748 RESID 64 (C): CB 26.242 26.242 26.808 -0.566 RESID 64 (C): H 7.072 7.072 8.263 -1.191 RESID 65 (H): N 108.987 108.987 115.494 -6.507 RESID 65 (H): C 174.303 174.303 174.265 0.038 RESID 65 (H): CA 56.141 56.141 58.036 -1.895 RESID 65 (H): CB 28.565 28.565 30.243 -1.678 RESID 65 (H): H 6.651 6.651 7.438 -0.787 RESID 66 (F): N 116.823 116.823 119.838 -3.015 RESID 66 (F): C 174.308 174.308 174.391 -0.083 RESID 66 (F): CA 56.990 56.990 58.895 -1.905 RESID 66 (F): CB 41.535 41.535 40.102 1.433 RESID 66 (F): H 7.548 7.548 7.893 -0.345 RESID 67 (A): N 119.242 119.242 124.523 -5.281 RESID 67 (A): C 175.495 175.495 175.354 0.141 RESID 67 (A): CA 50.842 50.842 51.329 -0.487 RESID 67 (A): CB 24.144 24.144 23.321 0.823 RESID 67 (A): H 8.646 8.646 9.013 -0.367 RESID 68 (K): N 118.338 118.338 119.630 -1.292 RESID 68 (K): C 176.011 176.011 175.492 0.519 RESID 68 (K): CA 54.557 54.557 54.801 -0.244 RESID 68 (K): CB 34.575 34.575 36.606 -2.031 RESID 68 (K): H 8.373 8.373 8.943 -0.570 RESID 69 (I): N 126.321 126.321 124.165 2.156 RESID 69 (I): C 176.711 176.711 176.714 -0.003 RESID 69 (I): CA 61.581 61.581 61.263 0.318 RESID 69 (I): CB 37.161 37.161 38.802 -1.641 RESID 69 (I): H 9.660 9.660 8.479 1.181 RESID 70 (T): N 118.154 118.154 118.579 -0.425 RESID 70 (T): C 175.076 175.076 174.252 0.824 RESID 70 (T): CA 60.883 60.883 61.313 -0.430 RESID 70 (T): CB 68.643 68.643 71.397 -2.754 RESID 70 (T): H 8.785 8.785 8.794 -0.009 RESID 71 (K): N 122.877 122.877 120.206 2.671 RESID 71 (K): C 173.355 173.355 173.512 -0.157 RESID 71 (K): CA 56.459 56.459 56.793 -0.334 RESID 71 (K): CB 34.142 34.142 34.591 -0.449 RESID 71 (K): H 7.088 7.088 7.500 -0.412 RESID 72 (F): N 122.143 122.143 120.249 1.894 RESID 72 (F): C 175.071 175.071 174.226 0.845 RESID 72 (F): CA 57.980 57.980 55.787 2.193 RESID 72 (F): CB 39.359 39.359 40.910 -1.552 RESID 72 (F): H 8.530 8.530 7.658 0.872 RESID 73 (Y): N 123.208 123.208 119.701 3.507 RESID 73 (Y): C 176.295 176.295 175.539 0.756 RESID 73 (Y): CA 60.464 60.464 59.907 0.557 RESID 73 (Y): CB 39.634 39.634 39.985 -0.351 RESID 73 (Y): H 9.437 9.437 9.159 0.278 RESID 74 (N): N 113.786 113.786 114.875 -1.089 RESID 74 (N): C 172.652 172.652 172.794 -0.142 RESID 74 (N): CA 52.675 52.675 53.263 -0.588 RESID 74 (N): CB 39.801 39.801 41.762 -1.961 RESID 74 (N): H 7.993 7.993 8.045 -0.052 RESID 75 (V): N 124.913 124.913 120.633 4.280 RESID 75 (V): C 175.179 175.179 175.063 0.116 RESID 75 (V): CA 61.422 61.422 61.118 0.304 RESID 75 (V): CB 33.185 33.185 34.562 -1.377 RESID 75 (V): H 7.721 7.721 8.488 -0.767 RESID 76 (C): N 125.698 125.698 126.812 -1.114 RESID 76 (C): CA 57.694 57.694 57.902 -0.208 RESID 76 (C): CB 27.993 27.993 30.353 -2.360 RESID 76 (C): H 8.677 8.677 9.388 -0.711 RESID 78 (Y): N 109.730 109.730 110.203 -0.473 RESID 78 (Y): C 173.592 173.592 174.151 -0.559 RESID 78 (Y): CA 60.078 60.078 59.198 0.880 RESID 78 (Y): CB 35.627 35.627 36.022 -0.395 RESID 78 (Y): H 8.215 8.215 8.011 0.204 RESID 79 (K): N 119.181 119.181 118.771 0.410 RESID 79 (K): C 175.198 175.198 175.362 -0.164 RESID 79 (K): CA 55.243 55.243 54.577 0.666 RESID 79 (K): CB 33.522 33.522 36.614 -3.092 RESID 79 (K): H 7.695 7.695 7.646 0.049 RESID 80 (V): N 118.700 118.700 122.834 -4.134 RESID 80 (V): C 172.953 172.953 174.861 -1.908 RESID 80 (V): CA 61.093 61.093 61.888 -0.795 RESID 80 (V): CB 34.048 34.048 33.066 0.982 RESID 80 (V): H 7.478 7.478 8.120 -0.642 RESID 81 (Y): N 128.065 128.065 126.993 1.072 RESID 81 (Y): C 175.948 175.948 174.687 1.261 RESID 81 (Y): CA 57.836 57.836 56.593 1.243 RESID 81 (Y): CB 37.594 37.594 39.347 -1.753 RESID 81 (Y): H 8.851 8.851 9.177 -0.326 RESID 82 (A): N 130.227 130.227 126.476 3.751 RESID 82 (A): C 174.291 174.291 175.133 -0.842 RESID 82 (A): CA 51.702 51.702 51.166 0.536 RESID 82 (A): CB 24.004 24.004 23.218 0.786 RESID 82 (A): H 9.673 9.673 9.355 0.318 RESID 83 (S): N 112.455 112.455 114.376 -1.921 RESID 83 (S): C 175.055 175.055 173.527 1.528 RESID 83 (S): CA 56.656 56.656 56.296 0.360 RESID 83 (S): CB 65.405 65.405 64.584 0.821 RESID 83 (S): H 8.975 8.975 9.013 -0.038 RESID 84 (I): N 115.288 115.288 121.309 -6.021 RESID 84 (I): C 173.569 173.569 173.488 0.081 RESID 84 (I): CA 57.822 57.822 58.819 -0.997 RESID 84 (I): CB 41.310 41.310 42.816 -1.506 RESID 84 (I): H 8.657 8.657 9.013 -0.356 RESID 85 (R): N 116.138 116.138 118.348 -2.210 RESID 85 (R): C 174.594 174.594 174.193 0.401 RESID 85 (R): CA 52.721 52.721 54.803 -2.082 RESID 85 (R): CB 33.188 33.188 33.843 -0.655 RESID 85 (R): H 9.306 9.306 9.050 0.256 RESID 86 (D): N 121.622 121.622 118.001 3.621 RESID 86 (D): C 175.804 175.804 177.376 -1.572 RESID 86 (D): CA 51.666 51.666 52.818 -1.152 RESID 86 (D): CB 38.969 38.969 41.977 -3.009 RESID 86 (D): H 7.506 7.506 7.957 -0.451 RESID 87 (S): N 109.487 109.487 115.228 -5.741 RESID 87 (S): C 174.343 174.343 174.918 -0.575 RESID 87 (S): CA 59.775 59.775 60.837 -1.062 RESID 87 (S): CB 62.824 62.824 63.318 -0.494 RESID 87 (S): H 6.452 6.452 8.541 -2.089 RESID 88 (S): N 117.714 117.714 117.106 0.608 RESID 88 (S): C 172.322 172.322 173.946 -1.624 RESID 88 (S): CA 60.625 60.625 58.699 1.926 RESID 88 (S): CB 66.392 66.392 63.792 2.600 RESID 88 (S): H 8.852 8.852 8.163 0.689 RESID 89 (H): N 121.987 121.987 118.995 2.992 RESID 89 (H): C 173.253 173.253 173.989 -0.736 RESID 89 (H): CA 55.530 55.530 54.448 1.082 RESID 89 (H): CB 36.622 36.622 32.495 4.127 RESID 89 (H): H 9.568 9.568 8.091 1.477 RESID 90 (Q): N 112.816 112.816 119.244 -6.428 RESID 90 (Q): C 175.640 175.640 173.932 1.708 RESID 90 (Q): CA 53.060 53.060 54.586 -1.526 RESID 90 (Q): CB 32.977 32.977 31.958 1.019 RESID 90 (Q): H 7.942 7.942 8.532 -0.590 RESID 91 (I): N 119.354 119.354 122.556 -3.202 RESID 91 (I): C 172.309 172.309 173.110 -0.801 RESID 91 (I): CA 61.019 61.019 59.591 1.428 RESID 91 (I): CB 41.077 41.077 42.550 -1.473 RESID 91 (I): H 8.937 8.937 9.068 -0.131 RESID 92 (L): N 125.414 125.414 126.200 -0.786 RESID 92 (L): C 175.848 175.848 175.555 0.293 RESID 92 (L): CA 55.084 55.084 55.160 -0.076 RESID 92 (L): CB 40.637 40.637 42.393 -1.756 RESID 92 (L): H 7.192 7.192 8.571 -1.379 RESID 93 (V): N 116.666 116.666 119.666 -3.000 RESID 93 (V): C 173.013 173.013 173.517 -0.504 RESID 93 (V): CA 58.637 58.637 59.467 -0.830 RESID 93 (V): CB 35.844 35.844 35.456 0.388 RESID 93 (V): H 9.225 9.225 9.133 0.092 RESID 94 (E): N 124.248 124.248 127.794 -3.546 RESID 94 (E): CA 53.418 53.418 53.398 0.020 RESID 94 (E): CB 32.133 32.133 33.381 -1.248 RESID 94 (E): H 8.549 8.549 9.037 -0.488 RESID 95 (F): C 175.472 175.472 176.217 -0.745 RESID 95 (F): CA 56.710 56.710 56.360 0.350 RESID 95 (F): CB 38.774 38.774 39.770 -0.996 RESID 96 (S): N 119.651 119.651 120.268 -0.617 RESID 96 (S): C 173.024 173.024 175.579 -2.555 RESID 96 (S): CA 57.233 57.233 57.957 -0.724 RESID 96 (S): CB 65.249 65.249 65.278 -0.030 RESID 96 (S): H 8.203 8.203 8.651 -0.448 RESID 97 (Q): N 120.894 120.894 123.083 -2.189 RESID 97 (Q): C 179.424 179.424 178.050 1.374 RESID 97 (Q): CA 58.799 58.799 60.035 -1.236 RESID 97 (Q): CB 26.863 26.863 28.505 -1.642 RESID 97 (Q): H 8.949 8.949 8.986 -0.037 RESID 98 (E): N 121.467 121.467 119.485 1.982 RESID 98 (E): C 177.401 177.401 178.111 -0.710 RESID 98 (E): CA 59.056 59.056 59.481 -0.425 RESID 98 (E): CB 28.654 28.654 28.794 -0.140 RESID 98 (E): H 8.759 8.759 8.402 0.357 RESID 99 (C): N 122.363 122.363 119.545 2.818 RESID 99 (C): C 178.667 178.667 177.359 1.308 RESID 99 (C): CA 61.683 61.683 62.960 -1.277 RESID 99 (C): CB 27.002 27.002 26.517 0.485 RESID 99 (C): H 8.194 8.194 7.807 0.387 RESID 100 (V): N 120.067 120.067 120.335 -0.268 RESID 100 (V): C 178.191 178.191 177.968 0.223 RESID 100 (V): CA 66.503 66.503 67.041 -0.538 RESID 100 (V): CB 31.299 31.299 31.592 -0.293 RESID 100 (V): H 8.584 8.584 8.593 -0.009 RESID 101 (S): N 117.155 117.155 116.286 0.869 RESID 101 (S): C 177.930 177.930 176.880 1.050 RESID 101 (S): CA 61.182 61.182 61.774 -0.592 RESID 101 (S): CB 62.112 62.112 63.081 -0.969 RESID 101 (S): H 8.685 8.685 8.440 0.245 RESID 102 (N): N 120.931 120.931 120.244 0.687 RESID 102 (N): C 178.047 178.047 177.435 0.612 RESID 102 (N): CA 56.108 56.108 55.777 0.331 RESID 102 (N): CB 37.456 37.456 38.040 -0.584 RESID 102 (N): H 8.638 8.638 8.223 0.415 RESID 103 (F): N 124.907 124.907 122.450 2.457 RESID 103 (F): C 177.886 177.886 177.646 0.240 RESID 103 (F): CA 61.734 61.734 61.864 -0.130 RESID 103 (F): CB 38.976 38.976 39.163 -0.187 RESID 103 (F): H 8.495 8.495 8.783 -0.288 RESID 104 (E): N 120.930 120.930 119.826 1.104 RESID 104 (E): C 180.036 180.036 179.443 0.593 RESID 104 (E): CA 59.070 59.070 59.298 -0.228 RESID 104 (E): CB 28.323 28.323 29.592 -1.269 RESID 104 (E): H 8.614 8.614 8.478 0.136 RESID 105 (R): N 119.201 119.201 118.306 0.895 RESID 105 (R): C 178.097 178.097 178.432 -0.335 RESID 105 (R): CA 58.179 58.179 59.117 -0.938 RESID 105 (R): CB 29.305 29.305 30.179 -0.874 RESID 105 (R): H 7.976 7.976 7.996 -0.020 RESID 106 (T): N 114.725 114.725 112.925 1.800 RESID 106 (T): C 175.323 175.323 175.763 -0.440 RESID 106 (T): CA 65.164 65.164 65.520 -0.356 RESID 106 (T): CB 68.964 68.964 68.875 0.089 RESID 106 (T): H 7.744 7.744 7.732 0.012 RESID 107 (H): N 116.911 116.911 115.738 1.173 RESID 107 (H): C 174.769 174.769 174.375 0.394 RESID 107 (H): CA 56.636 56.636 56.706 -0.070 RESID 107 (H): CB 29.833 29.833 30.669 -0.836 RESID 107 (H): H 8.033 8.033 7.765 0.268 RESID 108 (N): N 118.204 118.204 116.600 1.604 RESID 108 (N): C 173.328 173.328 174.139 -0.811 RESID 108 (N): CA 53.859 53.859 54.640 -0.781 RESID 108 (N): CB 36.623 36.623 36.221 0.402 RESID 108 (N): H 8.135 8.135 8.338 -0.203 RESID 109 (C): N 111.643 111.643 111.595 0.048 RESID 109 (C): C 171.934 171.934 173.086 -1.152 RESID 109 (C): CA 55.233 55.233 56.202 -0.969 RESID 109 (C): CB 29.518 29.518 30.796 -1.278 RESID 109 (C): H 7.493 7.493 7.283 0.210 RESID 110 (R): N 117.680 117.680 119.493 -1.813 RESID 110 (R): C 179.018 179.018 178.009 1.009 RESID 110 (R): CA 54.914 54.914 55.049 -0.135 RESID 110 (R): CB 30.252 30.252 31.377 -1.125 RESID 110 (R): H 8.271 8.271 7.991 0.280 RESID 111 (I): N 124.684 124.684 120.394 4.290 RESID 111 (I): CA 63.115 63.115 63.676 -0.561 RESID 111 (I): CB 37.530 37.530 37.096 0.434 RESID 111 (I): H 9.551 9.551 8.670 0.881 RESID 112 (T): N 106.975 106.975 107.825 -0.850 RESID 112 (T): C 175.160 175.160 174.464 0.696 RESID 112 (T): CA 60.029 60.029 60.792 -0.763 RESID 112 (T): CB 67.949 67.949 67.850 0.098 RESID 112 (T): H 6.484 6.484 7.658 -1.174 RESID 113 (S): N 118.281 118.281 119.015 -0.734 RESID 113 (S): C 173.813 173.813 174.076 -0.263 RESID 113 (S): CA 58.470 58.470 59.356 -0.886 RESID 113 (S): CB 62.730 62.730 62.087 0.644 RESID 113 (S): H 7.446 7.446 7.408 0.038 RESID 114 (E): N 121.273 121.273 121.571 -0.298 RESID 114 (E): CA 56.911 56.911 57.415 -0.504 RESID 114 (E): CB 27.463 27.463 27.914 -0.451 RESID 114 (E): H 8.350 8.350 8.204 0.146 RESID 115 (T): N 109.184 109.184 106.014 3.170 RESID 115 (T): C 177.031 177.031 176.287 0.744 RESID 115 (T): CA 61.908 61.908 62.244 -0.336 RESID 115 (T): CB 69.072 69.072 69.637 -0.565 RESID 115 (T): H 7.689 7.689 7.939 -0.250 RESID 116 (T): N 115.339 115.339 113.288 2.051 RESID 116 (T): C 175.023 175.023 174.569 0.454 RESID 116 (T): CA 63.834 63.834 63.150 0.684 RESID 116 (T): CB 68.130 68.130 68.741 -0.611 RESID 116 (T): H 7.979 7.979 8.349 -0.370 RESID 117 (N): N 118.558 118.558 116.343 2.215 RESID 117 (N): C 174.413 174.413 174.180 0.233 RESID 117 (N): CA 53.549 53.549 51.067 2.482 RESID 117 (N): CB 37.548 37.548 37.504 0.044 RESID 117 (N): H 8.295 8.295 8.177 0.118 RESID 118 (C): N 116.611 116.611 118.262 -1.651 RESID 118 (C): C 174.430 174.430 173.098 1.332 RESID 118 (C): CA 58.206 58.206 58.574 -0.368 RESID 118 (C): CB 28.866 28.866 31.626 -2.760 RESID 118 (C): H 7.548 7.548 7.887 -0.339 RESID 119 (L): N 125.613 125.613 122.507 3.106 RESID 119 (L): C 174.612 174.612 174.987 -0.375 RESID 119 (L): CA 54.869 54.869 54.038 0.830 RESID 119 (L): CB 42.394 42.394 44.762 -2.368 RESID 119 (L): H 8.840 8.840 8.838 0.002 RESID 120 (M): N 128.079 128.079 123.954 4.125 RESID 120 (M): C 174.384 174.384 174.591 -0.207 RESID 120 (M): CA 53.292 53.292 53.985 -0.693 RESID 120 (M): H 9.274 9.274 8.931 0.343 RESID 121 (I): N 120.093 120.093 120.129 -0.036 RESID 121 (I): C 176.479 176.479 175.585 0.894 RESID 121 (I): CA 55.536 55.536 58.755 -3.219 RESID 121 (I): CB 36.335 36.335 40.717 -4.382 RESID 121 (I): H 8.527 8.527 9.035 -0.508 RESID 122 (I): N 119.127 119.127 121.226 -2.099 RESID 122 (I): C 174.904 174.904 174.991 -0.087 RESID 122 (I): CA 57.790 57.790 58.585 -0.795 RESID 122 (I): CB 41.605 41.605 40.984 0.621 RESID 122 (I): H 8.913 8.913 8.992 -0.079 RESID 123 (G): N 106.647 106.647 109.047 -2.400 RESID 123 (G): C 170.571 170.571 172.662 -2.091 RESID 123 (G): CA 43.698 43.698 45.037 -1.339 RESID 123 (G): H 8.373 8.373 8.742 -0.369 RESID 124 (D): N 119.021 119.021 119.823 -0.802 RESID 124 (D): C 174.481 174.481 174.712 -0.231 RESID 124 (D): CA 53.993 53.993 55.057 -1.064 RESID 124 (D): CB 39.163 39.163 40.152 -0.989 RESID 124 (D): H 7.712 7.712 8.525 -0.813 RESID 125 (A): N 122.997 122.997 119.187 3.810 RESID 125 (A): C 175.798 175.798 175.901 -0.103 RESID 125 (A): CA 49.258 49.258 50.275 -1.017 RESID 125 (A): CB 23.466 23.466 22.167 1.299 RESID 125 (A): H 8.502 8.502 7.947 0.555 RESID 126 (D): N 121.643 121.643 119.259 2.384 RESID 126 (D): C 174.129 174.129 174.220 -0.091 RESID 126 (D): CA 51.984 51.984 52.523 -0.539 RESID 126 (D): CB 43.380 43.380 44.626 -1.246 RESID 126 (D): H 8.656 8.656 8.926 -0.270 RESID 127 (L): N 124.869 124.869 121.764 3.105 RESID 127 (L): C 175.007 175.007 174.907 0.100 RESID 127 (L): CA 53.944 53.944 54.132 -0.188 RESID 127 (L): CB 43.759 43.759 44.831 -1.072 RESID 127 (L): H 8.886 8.886 8.351 0.535 RESID 128 (V): N 122.817 122.817 123.724 -0.907 RESID 128 (V): C 173.242 173.242 173.694 -0.452 RESID 128 (V): CA 58.875 58.875 60.341 -1.466 RESID 128 (V): CB 34.062 34.062 35.955 -1.893 RESID 128 (V): H 8.737 8.737 8.843 -0.106 RESID 129 (Y): N 120.375 120.375 126.361 -5.986 RESID 129 (Y): C 176.280 176.280 175.996 0.284 RESID 129 (Y): CA 57.265 57.265 58.029 -0.764 RESID 129 (Y): CB 38.931 38.931 39.782 -0.851 RESID 129 (Y): H 8.585 8.585 8.684 -0.099 RESID 130 (V): N 121.466 121.466 117.767 3.699 RESID 130 (V): C 174.139 174.139 174.601 -0.462 RESID 130 (V): CA 59.324 59.324 58.651 0.673 RESID 130 (V): CB 34.193 34.193 35.146 -0.953 RESID 130 (V): H 8.851 8.851 8.941 -0.090 RESID 131 (T): N 113.648 113.648 111.464 2.184 RESID 131 (T): C 175.861 175.861 175.651 0.210 RESID 131 (T): CA 59.748 59.748 59.576 0.172 RESID 131 (T): CB 70.864 70.864 71.240 -0.376 RESID 131 (T): H 7.768 7.768 8.076 -0.308 RESID 132 (N): N 119.407 119.407 120.057 -0.650 RESID 132 (N): CA 56.643 56.643 57.024 -0.381 RESID 132 (N): CB 38.269 38.269 38.239 0.030 RESID 132 (N): H 8.518 8.518 8.468 0.050 RESID 133 (S): C 176.763 176.763 176.446 0.317 RESID 133 (S): CA 61.287 61.287 60.915 0.372 RESID 134 (R): N 124.193 124.193 122.561 1.632 RESID 134 (R): C 178.393 178.393 178.743 -0.350 RESID 134 (R): CA 57.034 57.034 58.091 -1.057 RESID 134 (R): CB 29.051 29.051 29.654 -0.603 RESID 134 (R): H 7.333 7.333 7.358 -0.025 RESID 135 (A): N 124.165 124.165 122.186 1.979 RESID 135 (A): C 180.063 180.063 179.628 0.435 RESID 135 (A): CA 55.239 55.239 55.065 0.174 RESID 135 (A): CB 16.063 16.063 18.174 -2.111 RESID 135 (A): H 8.656 8.656 8.200 0.456 RESID 136 (M): N 117.770 117.770 117.905 -0.135 RESID 136 (M): C 178.837 178.837 177.684 1.153 RESID 136 (M): CA 58.214 58.214 58.836 -0.622 RESID 136 (M): CB 31.493 31.493 32.783 -1.290 RESID 136 (M): H 8.211 8.211 8.339 -0.128 RESID 137 (S): N 114.607 114.607 113.491 1.116 RESID 137 (S): C 176.196 176.196 176.578 -0.382 RESID 137 (S): CA 60.589 60.589 60.412 0.177 RESID 137 (S): CB 62.236 62.236 63.213 -0.977 RESID 137 (S): H 8.021 8.021 8.037 -0.016 RESID 138 (H): N 120.793 120.793 120.799 -0.006 RESID 138 (H): C 174.530 174.530 175.962 -1.432 RESID 138 (H): CA 58.296 58.296 58.061 0.235 RESID 138 (H): CB 29.593 29.593 30.511 -0.918 RESID 138 (H): H 8.462 8.462 8.164 0.298 RESID 139 (F): N 114.046 114.046 116.755 -2.709 RESID 139 (F): C 173.540 173.540 175.324 -1.784 RESID 139 (F): CA 58.722 58.722 58.787 -0.065 RESID 139 (F): CB 38.583 38.583 39.437 -0.854 RESID 139 (F): H 7.466 7.466 7.673 -0.207 RESID 140 (K): N 110.734 110.734 115.276 -4.542 RESID 140 (K): C 175.951 175.951 175.337 0.614 RESID 140 (K): CA 56.106 56.106 56.705 -0.599 RESID 140 (K): CB 27.887 27.887 29.414 -1.527 RESID 140 (K): H 7.141 7.141 7.848 -0.707 RESID 141 (I): N 114.716 114.716 119.689 -4.973 RESID 141 (I): C 173.514 173.514 173.892 -0.378 RESID 141 (I): CA 58.801 58.801 59.777 -0.976 RESID 141 (I): CB 41.595 41.595 40.041 1.554 RESID 141 (I): H 7.309 7.309 7.699 -0.390 RESID 142 (S): N 115.031 115.031 121.300 -6.269 RESID 142 (S): C 176.437 176.437 175.928 0.509 RESID 142 (S): CA 55.685 55.685 57.929 -2.244 RESID 142 (S): CB 62.911 62.911 63.886 -0.975 RESID 142 (S): H 7.814 7.814 8.360 -0.546 RESID 143 (L): N 127.405 127.405 126.476 0.929 RESID 143 (L): C 178.496 178.496 178.592 -0.096 RESID 143 (L): CA 56.183 56.183 56.548 -0.366 RESID 143 (L): CB 40.186 40.186 41.583 -1.397 RESID 143 (L): H 8.735 8.735 9.240 -0.505 RESID 144 (S): N 114.479 114.479 115.062 -0.583 RESID 144 (S): CA 60.242 60.242 61.182 -0.940 RESID 144 (S): CB 61.694 61.694 62.912 -1.218 RESID 144 (S): H 8.140 8.140 7.849 0.291 RESID 145 (N): N 117.299 117.299 117.703 -0.404 RESID 145 (N): C 175.940 175.940 175.131 0.809 RESID 145 (N): CA 54.269 54.269 53.475 0.794 RESID 145 (N): CB 38.284 38.284 40.402 -2.118 RESID 145 (N): H 7.735 7.735 7.554 0.181 RESID 146 (I): N 112.479 112.479 113.750 -1.271 RESID 146 (I): C 174.155 174.155 173.961 0.194 RESID 146 (I): CA 60.838 60.838 60.325 0.513 RESID 146 (I): CB 39.123 39.123 38.382 0.741 RESID 146 (I): H 7.489 7.489 7.573 -0.084 RESID 147 (S): N 114.961 114.961 114.486 0.475 RESID 147 (S): CA 56.770 56.770 57.540 -0.770 RESID 147 (S): CB 64.077 64.077 65.851 -1.774 RESID 147 (S): H 7.794 7.794 7.520 0.274 RESID 148 (S): C 174.292 174.292 175.402 -1.110 RESID 148 (S): CA 58.192 58.192 58.826 -0.634 RESID 148 (S): CB 62.840 62.840 63.991 -1.151 RESID 149 (K): N 122.096 122.096 121.924 0.172 RESID 149 (K): CA 54.607 54.607 54.978 -0.371 RESID 149 (K): CB 33.707 33.707 35.149 -1.442 RESID 149 (K): H 8.049 8.049 7.589 0.460 RESID 150 (E): N 120.070 120.070 120.351 -0.281 RESID 150 (E): C 174.162 174.162 175.741 -1.579 RESID 150 (E): CA 56.703 56.703 58.026 -1.323 RESID 150 (E): CB 29.037 29.037 30.221 -1.184 RESID 150 (E): H 8.613 8.613 8.755 -0.142 RESID 151 (I): N 118.006 118.006 117.659 0.347 RESID 151 (I): C 175.069 175.069 175.656 -0.587 RESID 151 (I): CA 59.088 59.088 59.789 -0.701 RESID 151 (I): CB 39.773 39.773 39.982 -0.209 RESID 151 (I): H 6.873 6.873 7.294 -0.421 RESID 152 (V): N 117.278 117.278 120.571 -3.293 RESID 152 (V): CA 56.340 56.340 57.578 -1.238 RESID 152 (V): CB 33.340 33.340 34.130 -0.790 RESID 152 (V): H 8.401 8.401 8.865 -0.464 RESID 153 (P): C 175.090 175.090 175.522 -0.432 RESID 153 (P): CA 60.885 60.885 62.034 -1.149 RESID 153 (P): CB 31.113 31.113 31.866 -0.753 RESID 154 (V): N 124.951 124.951 120.551 4.400 RESID 154 (V): C 174.325 174.325 174.761 -0.436 RESID 154 (V): CA 59.700 59.700 60.725 -1.025 RESID 154 (V): CB 35.364 35.364 36.456 -1.092 RESID 154 (V): H 9.206 9.206 8.691 0.515 RESID 155 (L): N 122.272 122.272 125.124 -2.852 RESID 155 (L): C 174.865 174.865 175.468 -0.603 RESID 155 (L): CA 52.543 52.543 53.846 -1.303 RESID 155 (L): CB 43.016 43.016 42.841 0.175 RESID 155 (L): H 7.818 7.818 8.688 -0.870 RESID 156 (N): N 126.663 126.663 123.015 3.648 RESID 156 (N): C 174.956 174.956 174.373 0.583 RESID 156 (N): CA 51.381 51.381 51.923 -0.542 RESID 156 (N): CB 38.588 38.588 40.455 -1.867 RESID 156 (N): H 9.256 9.256 9.142 0.114 RESID 157 (V): N 126.547 126.547 126.133 0.414 RESID 157 (V): C 174.990 174.990 174.524 0.466 RESID 157 (V): CA 62.737 62.737 62.100 0.637 RESID 157 (V): CB 33.901 33.901 33.894 0.007 RESID 157 (V): H 8.730 8.730 8.865 -0.135 RESID 158 (N): N 122.925 122.925 123.512 -0.587 RESID 158 (N): C 174.151 174.151 175.220 -1.069 RESID 158 (N): CA 53.155 53.155 53.849 -0.694 RESID 158 (N): CB 40.955 40.955 41.253 -0.298 RESID 158 (N): H 8.086 8.086 8.428 -0.342 RESID 159 (Q): N 118.639 118.639 118.408 0.231 RESID 159 (Q): C 174.146 174.146 173.652 0.494 RESID 159 (Q): CA 54.960 54.960 54.351 0.609 RESID 159 (Q): CB 33.259 33.259 31.765 1.494 RESID 159 (Q): H 8.013 8.013 8.398 -0.385 RESID 160 (A): N 121.359 121.359 125.749 -4.390 RESID 160 (A): C 176.623 176.623 175.691 0.932 RESID 160 (A): CA 51.336 51.336 51.206 0.130 RESID 160 (A): CB 20.748 20.748 22.836 -2.088 RESID 160 (A): H 8.277 8.277 8.513 -0.236 RESID 161 (T): N 115.028 115.028 116.079 -1.051 RESID 161 (T): CA 59.988 59.988 61.479 -1.491 RESID 161 (T): CB 69.766 69.766 71.284 -1.518 RESID 161 (T): H 9.101 9.101 8.696 0.405 RESID 162 (I): C 175.079 175.079 174.372 0.707 RESID 162 (I): CA 62.025 62.025 60.365 1.660 RESID 162 (I): CB 39.360 39.360 40.483 -1.123 RESID 163 (F): N 128.730 128.730 125.932 2.798 RESID 163 (F): CA 59.063 59.063 56.719 2.344 RESID 163 (F): CB 39.535 39.535 43.336 -3.801 RESID 163 (F): H 9.310 9.310 9.015 0.295 RESID 165 (I): C 175.305 175.305 175.408 -0.103 RESID 165 (I): CA 60.713 60.713 62.495 -1.782 RESID 165 (I): CB 38.555 38.555 38.960 -0.405 RESID 166 (D): N 124.971 124.971 120.169 4.802 RESID 166 (D): C 175.583 175.583 175.245 0.338 RESID 166 (D): CA 53.988 53.988 52.403 1.585 RESID 166 (D): CB 41.109 41.109 42.053 -0.944 RESID 166 (D): H 8.400 8.400 8.253 0.147 RESID 167 (Q): N 122.323 122.323 123.860 -1.537 RESID 167 (Q): C 175.699 175.699 175.271 0.428 RESID 167 (Q): CA 55.012 55.012 56.455 -1.443 RESID 167 (Q): CB 28.830 28.830 29.478 -0.648 RESID 167 (Q): H 8.379 8.379 8.556 -0.177 RESID 168 (V): N 122.545 122.545 125.650 -3.105 RESID 168 (V): C 176.586 176.586 176.130 0.456 RESID 168 (V): CA 62.315 62.315 61.040 1.275 RESID 168 (V): CB 31.976 31.976 33.751 -1.774 RESID 168 (V): H 8.097 8.097 8.225 -0.128 RESID 169 (G): N 112.864 112.864 112.160 0.704 RESID 169 (G): CA 44.508 44.508 44.115 0.393 RESID 169 (G): H 8.349 8.349 8.442 -0.093 RESID 171 (L): C 177.338 177.338 176.957 0.381 RESID 171 (L): CA 54.598 54.598 54.951 -0.353 RESID 171 (L): CB 40.893 40.893 41.989 -1.096 RESID 172 (S): N 117.418 117.418 121.948 -4.530 RESID 172 (S): C 172.759 172.759 175.209 -2.450 RESID 172 (S): CA 57.862 57.862 57.700 0.162 RESID 172 (S): CB 63.116 63.116 64.112 -0.996 RESID 172 (S): H 7.985 7.985 8.203 -0.218 RESID 173 (T): N 116.665 116.665 113.903 2.762 RESID 173 (T): C 173.571 173.571 173.418 0.153 RESID 173 (T): CA 61.126 61.126 62.120 -0.994 RESID 173 (T): CB 69.260 69.260 67.793 1.468 RESID 173 (T): H 7.922 7.922 8.587 -0.665 RESID 174 (F): N 125.740 125.740 123.858 1.882 RESID 174 (F): CA 54.742 54.742 55.173 -0.431 RESID 174 (F): CB 38.364 38.364 41.801 -3.437 RESID 174 (F): H 8.618 8.618 7.666 0.952 RESID 175 (P): C 178.235 178.235 174.061 4.174 RESID 175 (P): CA 61.555 61.555 62.016 -0.461 RESID 175 (P): CB 31.606 31.606 32.596 -0.990 RESID 176 (F): N 119.598 119.598 117.392 2.206 RESID 176 (F): C 178.361 178.361 177.124 1.237 RESID 176 (F): CA 59.631 59.631 59.499 0.132 RESID 176 (F): CB 39.493 39.493 40.146 -0.653 RESID 176 (F): H 9.179 9.179 8.060 1.119 RESID 177 (V): N 121.283 121.283 119.110 2.173 RESID 177 (V): C 174.922 174.922 176.756 -1.834 RESID 177 (V): CA 62.670 62.670 66.640 -3.970 RESID 177 (V): CB 31.437 31.437 32.015 -0.578 RESID 177 (V): H 9.408 9.408 7.481 1.927 RESID 178 (Y): N 116.602 116.602 111.162 5.440 RESID 178 (Y): C 176.839 176.839 176.752 0.087 RESID 178 (Y): CA 56.575 56.575 56.168 0.407 RESID 178 (Y): CB 35.764 35.764 37.151 -1.387 RESID 178 (Y): H 6.166 6.166 8.059 -1.893 RESID 179 (K): N 118.114 118.114 121.378 -3.264 RESID 179 (K): C 176.384 176.384 177.026 -0.642 RESID 179 (K): CA 57.540 57.540 56.575 0.965 RESID 179 (K): CB 31.024 31.024 32.459 -1.435 RESID 179 (K): H 7.554 7.554 7.492 0.062 RESID 180 (Y): N 117.346 117.346 117.578 -0.232 RESID 180 (Y): C 174.479 174.479 175.285 -0.806 RESID 180 (Y): CA 57.407 57.407 56.775 0.632 RESID 180 (Y): CB 38.020 38.020 38.178 -0.158 RESID 180 (Y): H 7.788 7.788 7.855 -0.067 N HA C CA CB H RESID 14 (D): -0.442 ----- -1.193 -1.181 -0.005 0.507 RESID 15 (S): -1.233 ----- -0.025 -1.339 -0.081 -0.262 RESID 16 (V): 8.250 ----- 0.715 -1.146 -0.081 0.502 RESID 17 (F): 1.952 ----- 2.011 1.071 -0.382 0.473 RESID 18 (L): -0.560 ----- -1.271 0.251 -0.499 0.283 RESID 19 (Q): 1.762 ----- ----- 1.128 1.515 1.002 RESID 20 (P): ----- ----- 0.750 -1.228 -2.109 ----- RESID 21 (W): 4.910 ----- 0.464 0.613 1.241 0.651 RESID 22 (I): 4.531 ----- -0.460 0.980 0.185 0.771 RESID 23 (K): 1.245 ----- -0.440 0.282 -0.882 1.705 RESID 24 (A): -0.905 ----- -0.527 -0.556 -0.885 0.351 RESID 25 (L): 0.404 ----- 1.394 0.061 -0.496 0.072 RESID 26 (I): 1.780 ----- 1.824 -0.593 -2.082 0.180 RESID 27 (E): 2.245 ----- -0.110 -0.215 -1.187 0.612 RESID 28 (D): 2.343 ----- 0.418 -0.148 -0.479 0.065 RESID 29 (N): 0.937 ----- -0.550 1.232 1.035 -0.010 RESID 30 (S): 1.009 ----- -1.238 -0.467 -0.143 0.154 RESID 31 (E): -1.396 ----- 0.088 -0.072 1.293 -0.038 RESID 32 (H): 0.224 ----- -0.081 -1.317 0.226 0.360 RESID 33 (D): 2.807 ----- -1.283 -0.330 -0.551 0.126 RESID 34 (Q): 1.678 ----- -0.972 -0.087 -1.959 0.329 RESID 35 (Y): -1.696 ----- -0.413 -1.948 -2.529 0.088 RESID 36 (H): -6.054 ----- ----- -2.134 -1.502 -0.277 RESID 37 (P): ----- ----- 0.108 -2.110 -0.256 ----- RESID 38 (S): 6.350 ----- 0.424 -0.088 -0.237 0.252 RESID 39 (G): 2.602 ----- -0.010 -0.810 ----- 0.747 RESID 40 (H): -3.688 ----- -0.601 -1.426 -3.451 0.765 RESID 41 (V): -3.280 ----- 0.779 -0.172 -2.205 -0.590 RESID 42 (I): 4.999 ----- ----- 0.994 0.314 -0.066 RESID 43 (P): ----- ----- 0.321 -0.547 -0.084 ----- RESID 44 (S): 0.887 ----- -0.583 -0.430 -0.526 0.164 RESID 45 (L): 0.052 ----- 0.942 -1.315 -0.862 1.477 RESID 46 (T): 1.546 ----- -0.523 0.371 0.299 0.353 RESID 47 (K): -0.063 ----- 0.345 -1.389 -1.129 0.069 RESID 48 (Q): 1.038 ----- 0.443 -0.547 -0.993 0.138 RESID 49 (D): 2.494 ----- -2.239 0.599 0.452 0.055 RESID 50 (L): -4.992 ----- -0.738 -1.226 -0.522 -0.837 RESID 51 (A): -1.709 ----- 0.682 -0.616 -1.302 -0.107 RESID 52 (L): -0.338 ----- ----- -0.983 -0.565 -0.721 RESID 53 (P): ----- ----- -0.244 0.698 -0.176 ----- RESID 54 (H): -0.337 ----- 0.772 1.161 0.541 -0.184 RESID 55 (M): -1.250 ----- -0.273 -0.982 -0.555 0.146 RESID 56 (S): -0.543 ----- ----- 0.017 -1.105 -0.294 RESID 57 (P): ----- ----- 0.260 -1.215 -0.863 ----- RESID 58 (T): 3.102 ----- 0.569 -0.790 -0.274 -0.342 RESID 59 (I): 4.223 ----- -1.352 0.639 -1.132 -0.284 RESID 60 (L): -6.005 ----- 1.473 -0.975 -0.905 -0.304 RESID 61 (T): 0.867 ----- -0.960 -0.768 0.744 -0.416 RESID 62 (N): 0.585 ----- ----- -0.768 0.506 -0.427 RESID 63 (P): ----- ----- -1.349 -1.103 0.066 ----- RESID 64 (C): -1.335 ----- -5.102 -3.748 -0.566 -1.191 RESID 65 (H): -6.507 ----- 0.038 -1.895 -1.678 -0.787 RESID 66 (F): -3.015 ----- -0.083 -1.905 1.433 -0.345 RESID 67 (A): -5.281 ----- 0.141 -0.487 0.823 -0.367 RESID 68 (K): -1.292 ----- 0.519 -0.244 -2.031 -0.570 RESID 69 (I): 2.156 ----- -0.003 0.318 -1.641 1.181 RESID 70 (T): -0.425 ----- 0.824 -0.430 -2.754 -0.009 RESID 71 (K): 2.671 ----- -0.157 -0.334 -0.449 -0.412 RESID 72 (F): 1.894 ----- 0.845 2.193 -1.552 0.872 RESID 73 (Y): 3.507 ----- 0.756 0.557 -0.351 0.278 RESID 74 (N): -1.089 ----- -0.142 -0.588 -1.961 -0.052 RESID 75 (V): 4.280 ----- 0.116 0.304 -1.377 -0.767 RESID 76 (C): -1.114 ----- ----- -0.208 -2.360 -0.711 RESID 78 (Y): -0.473 ----- -0.559 0.880 -0.395 0.204 RESID 79 (K): 0.410 ----- -0.164 0.666 -3.092 0.049 RESID 80 (V): -4.134 ----- -1.908 -0.795 0.982 -0.642 RESID 81 (Y): 1.072 ----- 1.261 1.243 -1.753 -0.326 RESID 82 (A): 3.751 ----- -0.842 0.536 0.786 0.318 RESID 83 (S): -1.921 ----- 1.528 0.360 0.821 -0.038 RESID 84 (I): -6.021 ----- 0.081 -0.997 -1.506 -0.356 RESID 85 (R): -2.210 ----- 0.401 -2.082 -0.655 0.256 RESID 86 (D): 3.621 ----- -1.572 -1.152 -3.009 -0.451 RESID 87 (S): -5.741 ----- -0.575 -1.062 -0.494 -2.089 RESID 88 (S): 0.608 ----- -1.624 1.926 2.600 0.689 RESID 89 (H): 2.992 ----- -0.736 1.082 4.127 1.477 RESID 90 (Q): -6.428 ----- 1.708 -1.526 1.019 -0.590 RESID 91 (I): -3.202 ----- -0.801 1.428 -1.473 -0.131 RESID 92 (L): -0.786 ----- 0.293 -0.076 -1.756 -1.379 RESID 93 (V): -3.000 ----- -0.504 -0.830 0.388 0.092 RESID 94 (E): -3.546 ----- ----- 0.020 -1.248 -0.488 RESID 95 (F): ----- ----- -0.745 0.350 -0.996 ----- RESID 96 (S): -0.617 ----- -2.555 -0.724 -0.030 -0.448 RESID 97 (Q): -2.189 ----- 1.374 -1.236 -1.642 -0.037 RESID 98 (E): 1.982 ----- -0.710 -0.425 -0.140 0.357 RESID 99 (C): 2.818 ----- 1.308 -1.277 0.485 0.387 RESID 100 (V): -0.268 ----- 0.223 -0.538 -0.293 -0.009 RESID 101 (S): 0.869 ----- 1.050 -0.592 -0.969 0.245 RESID 102 (N): 0.687 ----- 0.612 0.331 -0.584 0.415 RESID 103 (F): 2.457 ----- 0.240 -0.130 -0.187 -0.288 RESID 104 (E): 1.104 ----- 0.593 -0.228 -1.269 0.136 RESID 105 (R): 0.895 ----- -0.335 -0.938 -0.874 -0.020 RESID 106 (T): 1.800 ----- -0.440 -0.356 0.089 0.012 RESID 107 (H): 1.173 ----- 0.394 -0.070 -0.836 0.268 RESID 108 (N): 1.604 ----- -0.811 -0.781 0.402 -0.203 RESID 109 (C): 0.048 ----- -1.152 -0.969 -1.278 0.210 RESID 110 (R): -1.813 ----- 1.009 -0.135 -1.125 0.280 RESID 111 (I): 4.290 ----- ----- -0.561 0.434 0.881 RESID 112 (T): -0.850 ----- 0.696 -0.763 0.098 -1.174 RESID 113 (S): -0.734 ----- -0.263 -0.886 0.644 0.038 RESID 114 (E): -0.298 ----- ----- -0.504 -0.451 0.146 RESID 115 (T): 3.170 ----- 0.744 -0.336 -0.565 -0.250 RESID 116 (T): 2.051 ----- 0.454 0.684 -0.611 -0.370 RESID 117 (N): 2.215 ----- 0.233 2.482 0.044 0.118 RESID 118 (C): -1.651 ----- 1.332 -0.368 -2.760 -0.339 RESID 119 (L): 3.106 ----- -0.375 0.830 -2.368 0.002 RESID 120 (M): 4.125 ----- -0.207 -0.693 ----- 0.343 RESID 121 (I): -0.036 ----- 0.894 -3.219 -4.382 -0.508 RESID 122 (I): -2.099 ----- -0.087 -0.795 0.621 -0.079 RESID 123 (G): -2.400 ----- -2.091 -1.339 ----- -0.369 RESID 124 (D): -0.802 ----- -0.231 -1.064 -0.989 -0.813 RESID 125 (A): 3.810 ----- -0.103 -1.017 1.299 0.555 RESID 126 (D): 2.384 ----- -0.091 -0.539 -1.246 -0.270 RESID 127 (L): 3.105 ----- 0.100 -0.188 -1.072 0.535 RESID 128 (V): -0.907 ----- -0.452 -1.466 -1.893 -0.106 RESID 129 (Y): -5.986 ----- 0.284 -0.764 -0.851 -0.099 RESID 130 (V): 3.699 ----- -0.462 0.673 -0.953 -0.090 RESID 131 (T): 2.184 ----- 0.210 0.172 -0.376 -0.308 RESID 132 (N): -0.650 ----- ----- -0.381 0.030 0.050 RESID 133 (S): ----- ----- 0.317 0.372 ----- ----- RESID 134 (R): 1.632 ----- -0.350 -1.057 -0.603 -0.025 RESID 135 (A): 1.979 ----- 0.435 0.174 -2.111 0.456 RESID 136 (M): -0.135 ----- 1.153 -0.622 -1.290 -0.128 RESID 137 (S): 1.116 ----- -0.382 0.177 -0.977 -0.016 RESID 138 (H): -0.006 ----- -1.432 0.235 -0.918 0.298 RESID 139 (F): -2.709 ----- -1.784 -0.065 -0.854 -0.207 RESID 140 (K): -4.542 ----- 0.614 -0.599 -1.527 -0.707 RESID 141 (I): -4.973 ----- -0.378 -0.976 1.554 -0.390 RESID 142 (S): -6.269 ----- 0.509 -2.244 -0.975 -0.546 RESID 143 (L): 0.929 ----- -0.096 -0.366 -1.397 -0.505 RESID 144 (S): -0.583 ----- ----- -0.940 -1.218 0.291 RESID 145 (N): -0.404 ----- 0.809 0.794 -2.118 0.181 RESID 146 (I): -1.271 ----- 0.194 0.513 0.741 -0.084 RESID 147 (S): 0.475 ----- ----- -0.770 -1.774 0.274 RESID 148 (S): ----- ----- -1.110 -0.634 -1.151 ----- RESID 149 (K): 0.172 ----- ----- -0.371 -1.442 0.460 RESID 150 (E): -0.281 ----- -1.579 -1.323 -1.184 -0.142 RESID 151 (I): 0.347 ----- -0.587 -0.701 -0.209 -0.421 RESID 152 (V): -3.293 ----- ----- -1.238 -0.790 -0.464 RESID 153 (P): ----- ----- -0.432 -1.149 -0.753 ----- RESID 154 (V): 4.400 ----- -0.436 -1.025 -1.092 0.515 RESID 155 (L): -2.852 ----- -0.603 -1.303 0.175 -0.870 RESID 156 (N): 3.648 ----- 0.583 -0.542 -1.867 0.114 RESID 157 (V): 0.414 ----- 0.466 0.637 0.007 -0.135 RESID 158 (N): -0.587 ----- -1.069 -0.694 -0.298 -0.342 RESID 159 (Q): 0.231 ----- 0.494 0.609 1.494 -0.385 RESID 160 (A): -4.390 ----- 0.932 0.130 -2.088 -0.236 RESID 161 (T): -1.051 ----- ----- -1.491 -1.518 0.405 RESID 162 (I): ----- ----- 0.707 1.660 -1.123 ----- RESID 163 (F): 2.798 ----- ----- 2.344 -3.801 0.295 RESID 165 (I): ----- ----- -0.103 -1.782 -0.405 ----- RESID 166 (D): 4.802 ----- 0.338 1.585 -0.944 0.147 RESID 167 (Q): -1.537 ----- 0.428 -1.443 -0.648 -0.177 RESID 168 (V): -3.105 ----- 0.456 1.275 -1.774 -0.128 RESID 169 (G): 0.704 ----- ----- 0.393 ----- -0.093 RESID 171 (L): ----- ----- 0.381 -0.353 -1.096 ----- RESID 172 (S): -4.530 ----- -2.450 0.162 -0.996 -0.218 RESID 173 (T): 2.762 ----- 0.153 -0.994 1.468 -0.665 RESID 174 (F): 1.882 ----- ----- -0.431 -3.437 0.952 RESID 175 (P): ----- ----- 4.174 -0.461 -0.990 ----- RESID 176 (F): 2.206 ----- 1.237 0.132 -0.653 1.119 RESID 177 (V): 2.173 ----- -1.834 -3.970 -0.578 1.927 RESID 178 (Y): 5.440 ----- 0.087 0.407 -1.387 -1.893 RESID 179 (K): -3.264 ----- -0.642 0.965 -1.435 0.062 RESID 180 (Y): -0.232 ----- -0.806 0.632 -0.158 -0.067 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 150 Average Difference: -0.134 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 146 Average Difference: 0.071 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 165 Average Difference: 0.362 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 160 Average Difference: 0.690 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 150 Average Difference: 0.008 +/- 0.573 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (T): C 174.300 174.300 174.147 0.153 RESID 13 (T): CA 61.472 61.472 62.850 -1.378 RESID 13 (T): CB 69.201 69.201 69.021 0.180 RESID 14 (D): N 123.228 123.228 125.768 -2.540 RESID 14 (D): C 176.245 176.245 177.898 -1.653 RESID 14 (D): CA 53.996 53.996 54.296 -0.300 RESID 14 (D): CB 41.601 41.601 42.119 -0.518 RESID 14 (D): H 8.321 8.321 8.427 -0.106 RESID 15 (S): N 115.463 115.463 116.416 -0.953 RESID 15 (S): C 175.991 175.991 175.620 0.371 RESID 15 (S): CA 58.020 58.020 60.619 -2.599 RESID 15 (S): CB 63.080 63.080 63.269 -0.188 RESID 15 (S): H 8.403 8.403 8.576 -0.173 RESID 16 (V): N 124.538 124.538 119.464 5.074 RESID 16 (V): C 176.097 176.097 176.517 -0.420 RESID 16 (V): CA 62.750 62.750 64.389 -1.639 RESID 16 (V): CB 30.859 30.859 31.443 -0.584 RESID 16 (V): H 8.139 8.139 7.846 0.293 RESID 17 (F): N 119.242 119.242 114.739 4.503 RESID 17 (F): C 176.086 176.086 175.592 0.494 RESID 17 (F): CA 58.934 58.934 58.406 0.528 RESID 17 (F): CB 38.133 38.133 40.040 -1.907 RESID 17 (F): H 7.575 7.575 7.555 0.020 RESID 18 (L): N 121.292 121.292 122.832 -1.540 RESID 18 (L): C 173.871 173.871 175.856 -1.985 RESID 18 (L): CA 54.048 54.048 54.118 -0.070 RESID 18 (L): CB 41.529 41.529 42.615 -1.086 RESID 18 (L): H 7.586 7.586 7.980 -0.394 RESID 19 (Q): N 128.124 128.124 126.570 1.554 RESID 19 (Q): CA 53.131 53.131 52.615 0.516 RESID 19 (Q): CB 30.299 30.299 27.910 2.389 RESID 19 (Q): H 8.893 8.893 8.406 0.487 RESID 20 (P): C 176.974 176.974 175.601 1.373 RESID 20 (P): CA 62.459 62.459 63.609 -1.150 RESID 20 (P): CB 29.693 29.693 31.985 -2.292 RESID 21 (W): N 126.042 126.042 124.605 1.437 RESID 21 (W): C 176.624 176.624 176.541 0.083 RESID 21 (W): CA 58.241 58.241 58.063 0.178 RESID 21 (W): CB 31.457 31.457 32.273 -0.816 RESID 21 (W): H 9.813 9.813 9.466 0.347 RESID 22 (I): N 128.281 128.281 120.195 8.086 RESID 22 (I): C 176.776 176.776 177.916 -1.140 RESID 22 (I): CA 66.628 66.628 64.990 1.638 RESID 22 (I): CB 37.455 37.455 38.089 -0.634 RESID 22 (I): H 8.438 8.438 8.654 -0.216 RESID 23 (K): N 121.661 121.661 121.329 0.332 RESID 23 (K): C 177.812 177.812 178.032 -0.220 RESID 23 (K): CA 60.467 60.467 59.394 1.073 RESID 23 (K): CB 31.055 31.055 32.037 -0.982 RESID 23 (K): H 9.062 9.062 7.757 1.305 RESID 24 (A): N 120.454 120.454 119.688 0.766 RESID 24 (A): C 179.285 179.285 179.308 -0.023 RESID 24 (A): CA 54.076 54.076 54.014 0.062 RESID 24 (A): CB 17.220 17.220 17.923 -0.703 RESID 24 (A): H 8.447 8.447 8.037 0.410 RESID 25 (L): N 120.482 120.482 118.629 1.853 RESID 25 (L): C 180.269 180.269 178.327 1.942 RESID 25 (L): CA 58.102 58.102 56.180 1.922 RESID 25 (L): CB 41.636 41.636 41.340 0.296 RESID 25 (L): H 8.071 8.071 7.223 0.848 RESID 26 (I): N 119.868 119.868 120.217 -0.349 RESID 26 (I): C 179.617 179.617 177.873 1.744 RESID 26 (I): CA 63.547 63.547 65.539 -1.992 RESID 26 (I): CB 35.786 35.786 37.403 -1.617 RESID 26 (I): H 8.158 8.158 7.370 0.788 RESID 27 (E): N 122.067 122.067 117.973 4.094 RESID 27 (E): C 179.103 179.103 177.685 1.418 RESID 27 (E): CA 59.138 59.138 59.090 0.048 RESID 27 (E): CB 28.461 28.461 29.342 -0.881 RESID 27 (E): H 8.543 8.543 7.635 0.908 RESID 28 (D): N 119.228 119.228 115.972 3.256 RESID 28 (D): C 176.992 176.992 177.338 -0.346 RESID 28 (D): CA 55.657 55.657 55.170 0.487 RESID 28 (D): CB 40.403 40.403 41.407 -1.004 RESID 28 (D): H 8.396 8.396 7.791 0.605 RESID 29 (N): N 117.545 117.545 118.836 -1.291 RESID 29 (N): C 174.277 174.277 177.126 -2.849 RESID 29 (N): CA 53.694 53.694 54.807 -1.113 RESID 29 (N): CB 40.069 40.069 39.002 1.067 RESID 29 (N): H 7.536 7.536 8.168 -0.632 RESID 30 (S): N 115.444 115.444 115.262 0.182 RESID 30 (S): C 173.942 173.942 175.532 -1.590 RESID 30 (S): CA 58.804 58.804 60.630 -1.826 RESID 30 (S): CB 63.838 63.838 63.287 0.551 RESID 30 (S): H 7.704 7.704 8.112 -0.408 RESID 31 (E): N 122.456 122.456 123.293 -0.837 RESID 31 (E): C 176.234 176.234 176.491 -0.257 RESID 31 (E): CA 55.633 55.633 55.343 0.290 RESID 31 (E): CB 29.619 29.619 28.039 1.580 RESID 31 (E): H 8.287 8.287 7.889 0.398 RESID 32 (H): N 120.953 120.953 120.613 0.340 RESID 32 (H): C 174.779 174.779 174.940 -0.161 RESID 32 (H): CA 56.355 56.355 59.836 -3.481 RESID 32 (H): CB 29.467 29.467 30.038 -0.571 RESID 32 (H): H 8.207 8.207 8.066 0.141 RESID 33 (D): N 120.471 120.471 116.410 4.061 RESID 33 (D): C 175.225 175.225 175.727 -0.502 RESID 33 (D): CA 54.277 54.277 54.435 -0.158 RESID 33 (D): CB 40.007 40.007 41.025 -1.018 RESID 33 (D): H 8.256 8.256 8.676 -0.420 RESID 34 (Q): N 118.522 118.522 117.337 1.185 RESID 34 (Q): C 175.275 175.275 175.697 -0.422 RESID 34 (Q): CA 55.388 55.388 55.618 -0.230 RESID 34 (Q): CB 28.586 28.586 31.140 -2.554 RESID 34 (Q): H 7.854 7.854 7.459 0.395 RESID 35 (Y): N 120.831 120.831 122.466 -1.635 RESID 35 (Y): C 174.882 174.882 175.714 -0.832 RESID 35 (Y): CA 56.752 56.752 58.766 -2.014 RESID 35 (Y): CB 36.712 36.712 39.335 -2.623 RESID 35 (Y): H 8.072 8.072 7.935 0.137 RESID 36 (H): N 121.429 121.429 127.308 -5.879 RESID 36 (H): CA 53.280 53.280 55.548 -2.268 RESID 36 (H): CB 29.223 29.223 30.432 -1.209 RESID 36 (H): H 7.788 7.788 8.043 -0.255 RESID 37 (P): C 177.021 177.021 176.641 0.380 RESID 37 (P): CA 62.947 62.947 65.288 -2.341 RESID 37 (P): CB 31.735 31.735 32.129 -0.394 RESID 38 (S): N 117.550 117.550 110.977 6.573 RESID 38 (S): C 174.281 174.281 173.658 0.623 RESID 38 (S): CA 57.494 57.494 57.107 0.387 RESID 38 (S): CB 63.795 63.795 63.987 -0.192 RESID 38 (S): H 8.808 8.808 8.467 0.341 RESID 39 (G): N 113.547 113.547 110.537 3.010 RESID 39 (G): C 173.690 173.690 173.822 -0.132 RESID 39 (G): CA 44.463 44.463 45.366 -0.903 RESID 39 (G): H 8.564 8.564 7.617 0.947 RESID 40 (H): N 121.529 121.529 124.601 -3.072 RESID 40 (H): C 175.794 175.794 176.229 -0.435 RESID 40 (H): CA 55.796 55.796 57.639 -1.843 RESID 40 (H): CB 26.887 26.887 30.430 -3.543 RESID 40 (H): H 9.071 9.071 8.263 0.808 RESID 41 (V): N 115.423 115.423 117.847 -2.424 RESID 41 (V): C 176.247 176.247 174.904 1.343 RESID 41 (V): CA 62.424 62.424 62.428 -0.004 RESID 41 (V): CB 31.201 31.201 33.937 -2.736 RESID 41 (V): H 8.201 8.201 8.961 -0.760 RESID 42 (I): N 120.213 120.213 121.028 -0.815 RESID 42 (I): CA 58.655 58.655 58.250 0.405 RESID 42 (I): CB 39.579 39.579 40.403 -0.824 RESID 42 (I): H 7.305 7.305 8.157 -0.852 RESID 43 (P): C 177.076 177.076 176.493 0.583 RESID 43 (P): CA 62.446 62.446 63.176 -0.730 RESID 43 (P): CB 32.486 32.486 32.701 -0.215 RESID 44 (S): N 116.530 116.530 115.806 0.724 RESID 44 (S): C 173.398 173.398 174.164 -0.766 RESID 44 (S): CA 57.636 57.636 58.615 -0.979 RESID 44 (S): CB 63.032 63.032 63.528 -0.496 RESID 44 (S): H 8.436 8.436 8.366 0.070 RESID 45 (L): N 127.441 127.441 125.580 1.861 RESID 45 (L): C 178.103 178.103 176.444 1.659 RESID 45 (L): CA 52.534 52.534 53.167 -0.633 RESID 45 (L): CB 42.737 42.737 44.384 -1.647 RESID 45 (L): H 9.947 9.947 8.305 1.642 RESID 46 (T): N 114.571 114.571 111.117 3.454 RESID 46 (T): C 175.217 175.217 175.057 0.160 RESID 46 (T): CA 60.441 60.441 59.881 0.560 RESID 46 (T): CB 71.156 71.156 71.462 -0.306 RESID 46 (T): H 9.328 9.328 8.977 0.351 RESID 47 (K): N 120.404 120.404 121.265 -0.861 RESID 47 (K): C 179.434 179.434 178.551 0.883 RESID 47 (K): CA 59.340 59.340 60.235 -0.895 RESID 47 (K): CB 30.960 30.960 32.191 -1.231 RESID 47 (K): H 8.690 8.690 8.701 -0.011 RESID 48 (Q): N 119.487 119.487 116.298 3.189 RESID 48 (Q): C 178.691 178.691 178.298 0.393 RESID 48 (Q): CA 58.356 58.356 58.534 -0.178 RESID 48 (Q): CB 27.365 27.365 28.416 -1.051 RESID 48 (Q): H 8.082 8.082 8.341 -0.259 RESID 49 (D): N 122.541 122.541 120.185 2.356 RESID 49 (D): C 175.759 175.759 177.939 -2.180 RESID 49 (D): CA 57.516 57.516 56.513 1.003 RESID 49 (D): CB 41.147 41.147 41.195 -0.048 RESID 49 (D): H 7.743 7.743 7.923 -0.180 RESID 50 (L): N 113.803 113.803 120.007 -6.204 RESID 50 (L): C 178.243 178.243 179.298 -1.055 RESID 50 (L): CA 56.063 56.063 57.468 -1.405 RESID 50 (L): CB 41.162 41.162 41.780 -0.618 RESID 50 (L): H 7.307 7.307 8.207 -0.900 RESID 51 (A): N 120.417 120.417 121.370 -0.953 RESID 51 (A): C 178.660 178.660 177.797 0.863 RESID 51 (A): CA 53.718 53.718 54.326 -0.608 RESID 51 (A): CB 18.193 18.193 19.477 -1.284 RESID 51 (A): H 7.677 7.677 7.941 -0.264 RESID 52 (L): N 116.642 116.642 117.283 -0.641 RESID 52 (L): CA 51.307 51.307 52.435 -1.128 RESID 52 (L): CB 42.099 42.099 42.236 -0.137 RESID 52 (L): H 6.992 6.992 7.430 -0.438 RESID 53 (P): C 177.594 177.594 177.917 -0.323 RESID 53 (P): CA 65.466 65.466 65.021 0.445 RESID 53 (P): CB 31.761 31.761 31.910 -0.149 RESID 54 (H): N 112.752 112.752 111.845 0.907 RESID 54 (H): C 175.187 175.187 174.672 0.515 RESID 54 (H): CA 57.695 57.695 57.736 -0.041 RESID 54 (H): CB 28.716 28.716 28.352 0.364 RESID 54 (H): H 8.274 8.274 8.505 -0.231 RESID 55 (M): N 116.326 116.326 117.345 -1.019 RESID 55 (M): C 175.522 175.522 175.941 -0.419 RESID 55 (M): CA 53.185 53.185 54.066 -0.881 RESID 55 (M): CB 32.240 32.240 32.055 0.185 RESID 55 (M): H 7.254 7.254 7.186 0.068 RESID 56 (S): N 116.685 116.685 116.881 -0.196 RESID 56 (S): CA 54.269 54.269 54.461 -0.192 RESID 56 (S): CB 63.227 63.227 64.837 -1.610 RESID 56 (S): H 7.038 7.038 7.525 -0.487 RESID 57 (P): C 178.714 178.714 178.701 0.013 RESID 57 (P): CA 64.333 64.333 64.898 -0.565 RESID 57 (P): CB 31.044 31.044 32.168 -1.124 RESID 58 (T): N 115.440 115.440 114.546 0.894 RESID 58 (T): C 175.811 175.811 175.468 0.343 RESID 58 (T): CA 65.411 65.411 66.488 -1.077 RESID 58 (T): CB 68.208 68.208 68.382 -0.174 RESID 58 (T): H 7.560 7.560 7.761 -0.201 RESID 59 (I): N 122.823 122.823 119.210 3.613 RESID 59 (I): C 176.672 176.672 178.178 -1.506 RESID 59 (I): CA 64.230 64.230 64.198 0.032 RESID 59 (I): CB 37.283 37.283 38.250 -0.967 RESID 59 (I): H 7.182 7.182 7.334 -0.152 RESID 60 (L): N 113.853 113.853 120.074 -6.221 RESID 60 (L): C 179.288 179.288 179.298 -0.010 RESID 60 (L): CA 56.589 56.589 57.982 -1.393 RESID 60 (L): CB 40.734 40.734 42.228 -1.494 RESID 60 (L): H 7.894 7.894 8.234 -0.340 RESID 61 (T): N 107.267 107.267 107.293 -0.026 RESID 61 (T): C 173.987 173.987 174.584 -0.597 RESID 61 (T): CA 61.516 61.516 62.426 -0.910 RESID 61 (T): CB 69.919 69.919 68.939 0.980 RESID 61 (T): H 7.427 7.427 8.234 -0.807 RESID 62 (N): N 121.377 121.377 120.648 0.729 RESID 62 (N): CA 49.977 49.977 50.801 -0.824 RESID 62 (N): CB 39.885 39.885 39.959 -0.074 RESID 62 (N): H 7.368 7.368 7.786 -0.418 RESID 63 (P): C 176.868 176.868 178.132 -1.264 RESID 63 (P): CA 64.130 64.130 65.355 -1.225 RESID 63 (P): CB 32.275 32.275 32.011 0.264 RESID 64 (C): N 113.208 113.208 114.284 -1.076 RESID 64 (C): C 170.205 170.205 175.267 -5.062 RESID 64 (C): CA 56.943 56.943 61.520 -4.577 RESID 64 (C): CB 26.242 26.242 26.086 0.156 RESID 64 (C): H 7.072 7.072 8.235 -1.163 RESID 65 (H): N 108.987 108.987 114.886 -5.899 RESID 65 (H): C 174.303 174.303 173.814 0.489 RESID 65 (H): CA 56.141 56.141 55.422 0.719 RESID 65 (H): CB 28.565 28.565 29.328 -0.763 RESID 65 (H): H 6.651 6.651 7.362 -0.711 RESID 66 (F): N 116.823 116.823 120.320 -3.497 RESID 66 (F): C 174.308 174.308 174.743 -0.435 RESID 66 (F): CA 56.990 56.990 57.217 -0.227 RESID 66 (F): CB 41.535 41.535 41.180 0.355 RESID 66 (F): H 7.548 7.548 7.627 -0.079 RESID 67 (A): N 119.242 119.242 125.601 -6.359 RESID 67 (A): C 175.495 175.495 175.165 0.330 RESID 67 (A): CA 50.842 50.842 50.963 -0.121 RESID 67 (A): CB 24.144 24.144 22.762 1.382 RESID 67 (A): H 8.646 8.646 9.080 -0.434 RESID 68 (K): N 118.338 118.338 123.470 -5.132 RESID 68 (K): C 176.011 176.011 175.781 0.230 RESID 68 (K): CA 54.557 54.557 54.789 -0.232 RESID 68 (K): CB 34.575 34.575 34.255 0.320 RESID 68 (K): H 8.373 8.373 8.179 0.194 RESID 69 (I): N 126.321 126.321 127.235 -0.914 RESID 69 (I): C 176.711 176.711 176.170 0.541 RESID 69 (I): CA 61.581 61.581 62.951 -1.370 RESID 69 (I): CB 37.161 37.161 37.801 -0.640 RESID 69 (I): H 9.660 9.660 8.889 0.771 RESID 70 (T): N 118.154 118.154 117.421 0.733 RESID 70 (T): C 175.076 175.076 173.931 1.145 RESID 70 (T): CA 60.883 60.883 61.501 -0.618 RESID 70 (T): CB 68.643 68.643 71.574 -2.931 RESID 70 (T): H 8.785 8.785 8.590 0.195 RESID 71 (K): N 122.877 122.877 120.039 2.838 RESID 71 (K): C 173.355 173.355 173.274 0.081 RESID 71 (K): CA 56.459 56.459 56.623 -0.164 RESID 71 (K): CB 34.142 34.142 34.310 -0.168 RESID 71 (K): H 7.088 7.088 7.243 -0.155 RESID 72 (F): N 122.143 122.143 120.979 1.164 RESID 72 (F): C 175.071 175.071 175.659 -0.588 RESID 72 (F): CA 57.980 57.980 56.955 1.025 RESID 72 (F): CB 39.359 39.359 41.663 -2.304 RESID 72 (F): H 8.530 8.530 8.515 0.015 RESID 73 (Y): N 123.208 123.208 121.926 1.282 RESID 73 (Y): C 176.295 176.295 175.649 0.646 RESID 73 (Y): CA 60.464 60.464 59.749 0.715 RESID 73 (Y): CB 39.634 39.634 39.865 -0.231 RESID 73 (Y): H 9.437 9.437 9.244 0.193 RESID 74 (N): N 113.786 113.786 114.889 -1.103 RESID 74 (N): C 172.652 172.652 172.788 -0.136 RESID 74 (N): CA 52.675 52.675 53.227 -0.552 RESID 74 (N): CB 39.801 39.801 41.641 -1.840 RESID 74 (N): H 7.993 7.993 7.895 0.098 RESID 75 (V): N 124.913 124.913 121.260 3.653 RESID 75 (V): C 175.179 175.179 175.245 -0.066 RESID 75 (V): CA 61.422 61.422 61.382 0.040 RESID 75 (V): CB 33.185 33.185 33.655 -0.470 RESID 75 (V): H 7.721 7.721 8.492 -0.771 RESID 76 (C): N 125.698 125.698 126.857 -1.159 RESID 76 (C): CA 57.694 57.694 57.752 -0.058 RESID 76 (C): CB 27.993 27.993 31.187 -3.194 RESID 76 (C): H 8.677 8.677 9.338 -0.660 RESID 78 (Y): N 109.730 109.730 109.725 0.005 RESID 78 (Y): C 173.592 173.592 174.317 -0.725 RESID 78 (Y): CA 60.078 60.078 59.407 0.671 RESID 78 (Y): CB 35.627 35.627 36.702 -1.075 RESID 78 (Y): H 8.215 8.215 8.232 -0.017 RESID 79 (K): N 119.181 119.181 118.559 0.622 RESID 79 (K): C 175.198 175.198 175.140 0.058 RESID 79 (K): CA 55.243 55.243 54.549 0.694 RESID 79 (K): CB 33.522 33.522 36.864 -3.342 RESID 79 (K): H 7.695 7.695 7.806 -0.111 RESID 80 (V): N 118.700 118.700 122.497 -3.797 RESID 80 (V): C 172.953 172.953 175.053 -2.100 RESID 80 (V): CA 61.093 61.093 61.789 -0.696 RESID 80 (V): CB 34.048 34.048 33.081 0.967 RESID 80 (V): H 7.478 7.478 8.138 -0.660 RESID 81 (Y): N 128.065 128.065 127.152 0.913 RESID 81 (Y): C 175.948 175.948 174.647 1.301 RESID 81 (Y): CA 57.836 57.836 56.453 1.383 RESID 81 (Y): CB 37.594 37.594 39.577 -1.983 RESID 81 (Y): H 8.851 8.851 9.194 -0.343 RESID 82 (A): N 130.227 130.227 125.911 4.316 RESID 82 (A): C 174.291 174.291 175.283 -0.992 RESID 82 (A): CA 51.702 51.702 51.007 0.695 RESID 82 (A): CB 24.004 24.004 22.619 1.385 RESID 82 (A): H 9.673 9.673 9.362 0.311 RESID 83 (S): N 112.455 112.455 113.046 -0.591 RESID 83 (S): C 175.055 175.055 173.578 1.477 RESID 83 (S): CA 56.656 56.656 56.875 -0.219 RESID 83 (S): CB 65.405 65.405 66.337 -0.932 RESID 83 (S): H 8.975 8.975 8.645 0.330 RESID 84 (I): N 115.288 115.288 117.103 -1.815 RESID 84 (I): C 173.569 173.569 173.793 -0.224 RESID 84 (I): CA 57.822 57.822 58.597 -0.775 RESID 84 (I): CB 41.310 41.310 42.796 -1.486 RESID 84 (I): H 8.657 8.657 9.123 -0.466 RESID 85 (R): N 116.138 116.138 119.346 -3.208 RESID 85 (R): C 174.594 174.594 174.450 0.144 RESID 85 (R): CA 52.721 52.721 54.565 -1.844 RESID 85 (R): CB 33.188 33.188 34.576 -1.388 RESID 85 (R): H 9.306 9.306 8.762 0.544 RESID 86 (D): N 121.622 121.622 120.856 0.766 RESID 86 (D): C 175.804 175.804 177.008 -1.204 RESID 86 (D): CA 51.666 51.666 53.041 -1.375 RESID 86 (D): CB 38.969 38.969 41.650 -2.681 RESID 86 (D): H 7.506 7.506 8.100 -0.594 RESID 87 (S): N 109.487 109.487 115.415 -5.928 RESID 87 (S): C 174.343 174.343 175.491 -1.148 RESID 87 (S): CA 59.775 59.775 60.785 -1.010 RESID 87 (S): CB 62.824 62.824 63.433 -0.609 RESID 87 (S): H 6.452 6.452 8.709 -2.257 RESID 88 (S): N 117.714 117.714 115.288 2.426 RESID 88 (S): C 172.322 172.322 173.477 -1.155 RESID 88 (S): CA 60.625 60.625 58.766 1.859 RESID 88 (S): CB 66.392 66.392 64.009 2.383 RESID 88 (S): H 8.852 8.852 8.476 0.376 RESID 89 (H): N 121.987 121.987 123.147 -1.160 RESID 89 (H): C 173.253 173.253 174.962 -1.709 RESID 89 (H): CA 55.530 55.530 57.480 -1.950 RESID 89 (H): CB 36.622 36.622 30.887 5.735 RESID 89 (H): H 9.568 9.568 8.456 1.112 RESID 90 (Q): N 112.816 112.816 117.450 -4.634 RESID 90 (Q): C 175.640 175.640 174.681 0.959 RESID 90 (Q): CA 53.060 53.060 54.604 -1.544 RESID 90 (Q): CB 32.977 32.977 31.387 1.591 RESID 90 (Q): H 7.942 7.942 8.211 -0.269 RESID 91 (I): N 119.354 119.354 118.197 1.157 RESID 91 (I): C 172.309 172.309 173.286 -0.977 RESID 91 (I): CA 61.019 61.019 59.996 1.023 RESID 91 (I): CB 41.077 41.077 42.385 -1.308 RESID 91 (I): H 8.937 8.937 8.596 0.341 RESID 92 (L): N 125.414 125.414 126.342 -0.928 RESID 92 (L): C 175.848 175.848 176.083 -0.235 RESID 92 (L): CA 55.084 55.084 54.794 0.290 RESID 92 (L): CB 40.637 40.637 42.993 -2.357 RESID 92 (L): H 7.192 7.192 8.744 -1.552 RESID 93 (V): N 116.666 116.666 120.557 -3.891 RESID 93 (V): C 173.013 173.013 174.167 -1.154 RESID 93 (V): CA 58.637 58.637 60.858 -2.221 RESID 93 (V): CB 35.844 35.844 35.275 0.570 RESID 93 (V): H 9.225 9.225 9.308 -0.083 RESID 94 (E): N 124.248 124.248 125.647 -1.399 RESID 94 (E): CA 53.418 53.418 53.495 -0.077 RESID 94 (E): CB 32.133 32.133 33.353 -1.220 RESID 94 (E): H 8.549 8.549 8.960 -0.411 RESID 95 (F): C 175.472 175.472 176.295 -0.823 RESID 95 (F): CA 56.710 56.710 57.281 -0.571 RESID 95 (F): CB 38.774 38.774 39.864 -1.090 RESID 96 (S): N 119.651 119.651 119.972 -0.321 RESID 96 (S): C 173.024 173.024 175.672 -2.648 RESID 96 (S): CA 57.233 57.233 57.528 -0.295 RESID 96 (S): CB 65.249 65.249 65.280 -0.031 RESID 96 (S): H 8.203 8.203 8.818 -0.615 RESID 97 (Q): N 120.894 120.894 123.509 -2.615 RESID 97 (Q): C 179.424 179.424 177.951 1.473 RESID 97 (Q): CA 58.799 58.799 60.111 -1.312 RESID 97 (Q): CB 26.863 26.863 28.398 -1.535 RESID 97 (Q): H 8.949 8.949 8.950 -0.001 RESID 98 (E): N 121.467 121.467 119.373 2.094 RESID 98 (E): C 177.401 177.401 178.028 -0.627 RESID 98 (E): CA 59.056 59.056 59.515 -0.459 RESID 98 (E): CB 28.654 28.654 29.345 -0.691 RESID 98 (E): H 8.759 8.759 8.380 0.379 RESID 99 (C): N 122.363 122.363 119.732 2.631 RESID 99 (C): C 178.667 178.667 177.394 1.273 RESID 99 (C): CA 61.683 61.683 63.096 -1.413 RESID 99 (C): CB 27.002 27.002 26.637 0.365 RESID 99 (C): H 8.194 8.194 7.877 0.317 RESID 100 (V): N 120.067 120.067 120.137 -0.070 RESID 100 (V): C 178.191 178.191 177.955 0.236 RESID 100 (V): CA 66.503 66.503 67.004 -0.501 RESID 100 (V): CB 31.299 31.299 31.585 -0.286 RESID 100 (V): H 8.584 8.584 8.503 0.081 RESID 101 (S): N 117.155 117.155 115.849 1.306 RESID 101 (S): C 177.930 177.930 176.833 1.097 RESID 101 (S): CA 61.182 61.182 61.673 -0.491 RESID 101 (S): CB 62.112 62.112 63.126 -1.014 RESID 101 (S): H 8.685 8.685 8.361 0.324 RESID 102 (N): N 120.931 120.931 120.051 0.880 RESID 102 (N): C 178.047 178.047 177.294 0.753 RESID 102 (N): CA 56.108 56.108 55.823 0.285 RESID 102 (N): CB 37.456 37.456 38.226 -0.770 RESID 102 (N): H 8.638 8.638 8.031 0.607 RESID 103 (F): N 124.907 124.907 122.547 2.360 RESID 103 (F): C 177.886 177.886 177.831 0.055 RESID 103 (F): CA 61.734 61.734 61.625 0.109 RESID 103 (F): CB 38.976 38.976 39.118 -0.142 RESID 103 (F): H 8.495 8.495 8.775 -0.280 RESID 104 (E): N 120.930 120.930 117.742 3.188 RESID 104 (E): C 180.036 180.036 178.713 1.323 RESID 104 (E): CA 59.070 59.070 58.855 0.215 RESID 104 (E): CB 28.323 28.323 29.440 -1.117 RESID 104 (E): H 8.614 8.614 8.336 0.278 RESID 105 (R): N 119.201 119.201 117.686 1.515 RESID 105 (R): C 178.097 178.097 178.460 -0.363 RESID 105 (R): CA 58.179 58.179 58.611 -0.432 RESID 105 (R): CB 29.305 29.305 30.581 -1.276 RESID 105 (R): H 7.976 7.976 7.715 0.261 RESID 106 (T): N 114.725 114.725 110.272 4.453 RESID 106 (T): C 175.323 175.323 175.882 -0.559 RESID 106 (T): CA 65.164 65.164 64.420 0.744 RESID 106 (T): CB 68.964 68.964 69.133 -0.169 RESID 106 (T): H 7.744 7.744 7.851 -0.107 RESID 107 (H): N 116.911 116.911 117.287 -0.376 RESID 107 (H): C 174.769 174.769 174.150 0.619 RESID 107 (H): CA 56.636 56.636 56.373 0.263 RESID 107 (H): CB 29.833 29.833 30.675 -0.842 RESID 107 (H): H 8.033 8.033 7.772 0.261 RESID 108 (N): N 118.204 118.204 115.434 2.770 RESID 108 (N): C 173.328 173.328 174.379 -1.051 RESID 108 (N): CA 53.859 53.859 54.536 -0.677 RESID 108 (N): CB 36.623 36.623 36.368 0.255 RESID 108 (N): H 8.135 8.135 7.683 0.452 RESID 109 (C): N 111.643 111.643 112.866 -1.223 RESID 109 (C): C 171.934 171.934 173.605 -1.671 RESID 109 (C): CA 55.233 55.233 55.876 -0.643 RESID 109 (C): CB 29.518 29.518 30.522 -1.004 RESID 109 (C): H 7.493 7.493 7.438 0.055 RESID 110 (R): N 117.680 117.680 120.592 -2.912 RESID 110 (R): C 179.018 179.018 177.861 1.157 RESID 110 (R): CA 54.914 54.914 55.750 -0.836 RESID 110 (R): CB 30.252 30.252 31.137 -0.885 RESID 110 (R): H 8.271 8.271 8.449 -0.178 RESID 111 (I): N 124.684 124.684 120.518 4.166 RESID 111 (I): CA 63.115 63.115 64.076 -0.961 RESID 111 (I): CB 37.530 37.530 37.104 0.426 RESID 111 (I): H 9.551 9.551 8.711 0.840 RESID 112 (T): N 106.975 106.975 107.060 -0.085 RESID 112 (T): C 175.160 175.160 173.987 1.173 RESID 112 (T): CA 60.029 60.029 61.847 -1.819 RESID 112 (T): CB 67.949 67.949 68.377 -0.428 RESID 112 (T): H 6.484 6.484 7.693 -1.209 RESID 113 (S): N 118.281 118.281 116.941 1.340 RESID 113 (S): C 173.813 173.813 173.893 -0.080 RESID 113 (S): CA 58.470 58.470 57.918 0.552 RESID 113 (S): CB 62.730 62.730 63.114 -0.384 RESID 113 (S): H 7.446 7.446 7.340 0.106 RESID 114 (E): N 121.273 121.273 123.520 -2.247 RESID 114 (E): CA 56.911 56.911 57.352 -0.441 RESID 114 (E): CB 27.463 27.463 28.225 -0.762 RESID 114 (E): H 8.350 8.350 8.833 -0.483 RESID 115 (T): N 109.184 109.184 107.095 2.089 RESID 115 (T): C 177.031 177.031 176.196 0.835 RESID 115 (T): CA 61.908 61.908 62.924 -1.016 RESID 115 (T): CB 69.072 69.072 69.397 -0.325 RESID 115 (T): H 7.689 7.689 8.253 -0.564 RESID 116 (T): N 115.339 115.339 118.768 -3.429 RESID 116 (T): C 175.023 175.023 174.868 0.155 RESID 116 (T): CA 63.834 63.834 67.039 -3.205 RESID 116 (T): CB 68.130 68.130 68.880 -0.750 RESID 116 (T): H 7.979 7.979 8.690 -0.711 RESID 117 (N): N 118.558 118.558 116.179 2.379 RESID 117 (N): C 174.413 174.413 174.097 0.316 RESID 117 (N): CA 53.549 53.549 51.652 1.897 RESID 117 (N): CB 37.548 37.548 37.133 0.416 RESID 117 (N): H 8.295 8.295 8.367 -0.072 RESID 118 (C): N 116.611 116.611 117.802 -1.191 RESID 118 (C): C 174.430 174.430 172.999 1.431 RESID 118 (C): CA 58.206 58.206 58.561 -0.355 RESID 118 (C): CB 28.866 28.866 31.735 -2.869 RESID 118 (C): H 7.548 7.548 7.862 -0.314 RESID 119 (L): N 125.613 125.613 121.775 3.838 RESID 119 (L): C 174.612 174.612 174.880 -0.268 RESID 119 (L): CA 54.869 54.869 54.368 0.501 RESID 119 (L): CB 42.394 42.394 44.621 -2.228 RESID 119 (L): H 8.840 8.840 8.716 0.124 RESID 120 (M): N 128.079 128.079 127.029 1.050 RESID 120 (M): C 174.384 174.384 174.377 0.007 RESID 120 (M): CA 53.292 53.292 54.110 -0.818 RESID 120 (M): H 9.274 9.274 8.657 0.617 RESID 121 (I): N 120.093 120.093 127.155 -7.062 RESID 121 (I): C 176.479 176.479 174.919 1.560 RESID 121 (I): CA 55.536 55.536 59.758 -4.222 RESID 121 (I): CB 36.335 36.335 39.294 -2.959 RESID 121 (I): H 8.527 8.527 8.946 -0.419 RESID 122 (I): N 119.127 119.127 127.162 -8.035 RESID 122 (I): C 174.904 174.904 175.406 -0.502 RESID 122 (I): CA 57.790 57.790 60.019 -2.229 RESID 122 (I): CB 41.605 41.605 40.721 0.884 RESID 122 (I): H 8.913 8.913 8.789 0.124 RESID 123 (G): N 106.647 106.647 111.039 -4.392 RESID 123 (G): C 170.571 170.571 172.549 -1.978 RESID 123 (G): CA 43.698 43.698 44.337 -0.639 RESID 123 (G): H 8.373 8.373 8.890 -0.517 RESID 124 (D): N 119.021 119.021 120.694 -1.673 RESID 124 (D): C 174.481 174.481 174.172 0.309 RESID 124 (D): CA 53.993 53.993 55.221 -1.228 RESID 124 (D): CB 39.163 39.163 40.174 -1.011 RESID 124 (D): H 7.712 7.712 8.484 -0.772 RESID 125 (A): N 122.997 122.997 123.125 -0.128 RESID 125 (A): C 175.798 175.798 175.236 0.562 RESID 125 (A): CA 49.258 49.258 50.398 -1.139 RESID 125 (A): CB 23.466 23.466 23.327 0.139 RESID 125 (A): H 8.502 8.502 7.952 0.550 RESID 126 (D): N 121.643 121.643 121.356 0.287 RESID 126 (D): C 174.129 174.129 175.086 -0.957 RESID 126 (D): CA 51.984 51.984 52.472 -0.488 RESID 126 (D): CB 43.380 43.380 44.174 -0.794 RESID 126 (D): H 8.656 8.656 8.613 0.043 RESID 127 (L): N 124.869 124.869 120.872 3.997 RESID 127 (L): C 175.007 175.007 175.636 -0.629 RESID 127 (L): CA 53.944 53.944 54.369 -0.425 RESID 127 (L): CB 43.759 43.759 43.115 0.644 RESID 127 (L): H 8.886 8.886 8.521 0.365 RESID 128 (V): N 122.817 122.817 120.210 2.607 RESID 128 (V): C 173.242 173.242 174.001 -0.759 RESID 128 (V): CA 58.875 58.875 59.360 -0.485 RESID 128 (V): CB 34.062 34.062 35.942 -1.880 RESID 128 (V): H 8.737 8.737 8.551 0.186 RESID 129 (Y): N 120.375 120.375 126.754 -6.379 RESID 129 (Y): C 176.280 176.280 175.434 0.846 RESID 129 (Y): CA 57.265 57.265 58.698 -1.433 RESID 129 (Y): CB 38.931 38.931 38.403 0.528 RESID 129 (Y): H 8.585 8.585 8.855 -0.270 RESID 130 (V): N 121.466 121.466 125.181 -3.715 RESID 130 (V): C 174.139 174.139 175.327 -1.188 RESID 130 (V): CA 59.324 59.324 60.368 -1.044 RESID 130 (V): CB 34.193 34.193 35.027 -0.834 RESID 130 (V): H 8.851 8.851 8.867 -0.016 RESID 131 (T): N 113.648 113.648 116.921 -3.273 RESID 131 (T): C 175.861 175.861 175.620 0.241 RESID 131 (T): CA 59.748 59.748 60.464 -0.716 RESID 131 (T): CB 70.864 70.864 70.477 0.387 RESID 131 (T): H 7.768 7.768 8.343 -0.575 RESID 132 (N): N 119.407 119.407 120.792 -1.385 RESID 132 (N): CA 56.643 56.643 57.196 -0.553 RESID 132 (N): CB 38.269 38.269 38.388 -0.119 RESID 132 (N): H 8.518 8.518 8.843 -0.325 RESID 133 (S): C 176.763 176.763 176.616 0.147 RESID 133 (S): CA 61.287 61.287 61.375 -0.088 RESID 134 (R): N 124.193 124.193 120.927 3.266 RESID 134 (R): C 178.393 178.393 178.650 -0.257 RESID 134 (R): CA 57.034 57.034 59.292 -2.258 RESID 134 (R): CB 29.051 29.051 30.318 -1.267 RESID 134 (R): H 7.333 7.333 7.963 -0.630 RESID 135 (A): N 124.165 124.165 123.287 0.878 RESID 135 (A): C 180.063 180.063 179.912 0.151 RESID 135 (A): CA 55.239 55.239 55.098 0.141 RESID 135 (A): CB 16.063 16.063 18.079 -2.016 RESID 135 (A): H 8.656 8.656 8.404 0.252 RESID 136 (M): N 117.770 117.770 117.654 0.116 RESID 136 (M): C 178.837 178.837 178.395 0.442 RESID 136 (M): CA 58.214 58.214 59.303 -1.089 RESID 136 (M): CB 31.493 31.493 32.527 -1.034 RESID 136 (M): H 8.211 8.211 8.414 -0.203 RESID 137 (S): N 114.607 114.607 114.725 -0.118 RESID 137 (S): C 176.196 176.196 176.570 -0.374 RESID 137 (S): CA 60.589 60.589 61.101 -0.512 RESID 137 (S): CB 62.236 62.236 62.999 -0.763 RESID 137 (S): H 8.021 8.021 8.080 -0.059 RESID 138 (H): N 120.793 120.793 118.261 2.532 RESID 138 (H): C 174.530 174.530 176.002 -1.472 RESID 138 (H): CA 58.296 58.296 58.244 0.052 RESID 138 (H): CB 29.593 29.593 30.803 -1.210 RESID 138 (H): H 8.462 8.462 8.197 0.265 RESID 139 (F): N 114.046 114.046 115.483 -1.437 RESID 139 (F): C 173.540 173.540 175.341 -1.801 RESID 139 (F): CA 58.722 58.722 59.210 -0.488 RESID 139 (F): CB 38.583 38.583 39.699 -1.116 RESID 139 (F): H 7.466 7.466 7.535 -0.069 RESID 140 (K): N 110.734 110.734 115.834 -5.100 RESID 140 (K): C 175.951 175.951 175.069 0.882 RESID 140 (K): CA 56.106 56.106 56.830 -0.724 RESID 140 (K): CB 27.887 27.887 29.507 -1.620 RESID 140 (K): H 7.141 7.141 7.987 -0.846 RESID 141 (I): N 114.716 114.716 117.950 -3.234 RESID 141 (I): C 173.514 173.514 173.711 -0.197 RESID 141 (I): CA 58.801 58.801 60.461 -1.660 RESID 141 (I): CB 41.595 41.595 39.724 1.871 RESID 141 (I): H 7.309 7.309 7.811 -0.502 RESID 142 (S): N 115.031 115.031 121.294 -6.263 RESID 142 (S): C 176.437 176.437 175.894 0.543 RESID 142 (S): CA 55.685 55.685 58.602 -2.917 RESID 142 (S): CB 62.911 62.911 63.913 -1.002 RESID 142 (S): H 7.814 7.814 8.170 -0.356 RESID 143 (L): N 127.405 127.405 127.248 0.157 RESID 143 (L): C 178.496 178.496 177.878 0.618 RESID 143 (L): CA 56.183 56.183 55.971 0.211 RESID 143 (L): CB 40.186 40.186 40.645 -0.459 RESID 143 (L): H 8.735 8.735 9.324 -0.589 RESID 144 (S): N 114.479 114.479 115.040 -0.561 RESID 144 (S): CA 60.242 60.242 60.979 -0.737 RESID 144 (S): CB 61.694 61.694 63.185 -1.492 RESID 144 (S): H 8.140 8.140 7.858 0.282 RESID 145 (N): N 117.299 117.299 118.215 -0.916 RESID 145 (N): C 175.940 175.940 174.606 1.334 RESID 145 (N): CA 54.269 54.269 53.715 0.554 RESID 145 (N): CB 38.284 38.284 39.605 -1.321 RESID 145 (N): H 7.735 7.735 7.796 -0.061 RESID 146 (I): N 112.479 112.479 118.368 -5.889 RESID 146 (I): C 174.155 174.155 174.652 -0.497 RESID 146 (I): CA 60.838 60.838 61.059 -0.221 RESID 146 (I): CB 39.123 39.123 39.449 -0.326 RESID 146 (I): H 7.489 7.489 7.601 -0.112 RESID 147 (S): N 114.961 114.961 114.230 0.731 RESID 147 (S): CA 56.770 56.770 57.298 -0.528 RESID 147 (S): CB 64.077 64.077 65.490 -1.413 RESID 147 (S): H 7.794 7.794 8.185 -0.391 RESID 148 (S): C 174.292 174.292 174.700 -0.408 RESID 148 (S): CA 58.192 58.192 58.604 -0.412 RESID 148 (S): CB 62.840 62.840 63.179 -0.339 RESID 149 (K): N 122.096 122.096 122.607 -0.511 RESID 149 (K): CA 54.607 54.607 54.998 -0.391 RESID 149 (K): CB 33.707 33.707 33.770 -0.063 RESID 149 (K): H 8.049 8.049 7.679 0.370 RESID 150 (E): N 120.070 120.070 118.580 1.490 RESID 150 (E): C 174.162 174.162 174.954 -0.792 RESID 150 (E): CA 56.703 56.703 56.520 0.183 RESID 150 (E): CB 29.037 29.037 30.480 -1.443 RESID 150 (E): H 8.613 8.613 8.571 0.042 RESID 151 (I): N 118.006 118.006 118.776 -0.770 RESID 151 (I): C 175.069 175.069 175.012 0.057 RESID 151 (I): CA 59.088 59.088 59.743 -0.655 RESID 151 (I): CB 39.773 39.773 41.004 -1.231 RESID 151 (I): H 6.873 6.873 7.423 -0.550 RESID 152 (V): N 117.278 117.278 121.316 -4.038 RESID 152 (V): CA 56.340 56.340 57.659 -1.319 RESID 152 (V): CB 33.340 33.340 34.691 -1.351 RESID 152 (V): H 8.401 8.401 8.936 -0.535 RESID 153 (P): C 175.090 175.090 176.694 -1.604 RESID 153 (P): CA 60.885 60.885 62.028 -1.143 RESID 153 (P): CB 31.113 31.113 30.506 0.607 RESID 154 (V): N 124.951 124.951 119.611 5.340 RESID 154 (V): C 174.325 174.325 174.586 -0.261 RESID 154 (V): CA 59.700 59.700 58.627 1.073 RESID 154 (V): CB 35.364 35.364 35.310 0.054 RESID 154 (V): H 9.206 9.206 8.827 0.379 RESID 155 (L): N 122.272 122.272 123.628 -1.356 RESID 155 (L): C 174.865 174.865 175.011 -0.146 RESID 155 (L): CA 52.543 52.543 53.787 -1.244 RESID 155 (L): CB 43.016 43.016 42.798 0.218 RESID 155 (L): H 7.818 7.818 8.837 -1.019 RESID 156 (N): N 126.663 126.663 126.567 0.096 RESID 156 (N): C 174.956 174.956 174.411 0.545 RESID 156 (N): CA 51.381 51.381 51.819 -0.438 RESID 156 (N): CB 38.588 38.588 39.256 -0.668 RESID 156 (N): H 9.256 9.256 9.086 0.170 RESID 157 (V): N 126.547 126.547 126.670 -0.123 RESID 157 (V): C 174.990 174.990 174.853 0.137 RESID 157 (V): CA 62.737 62.737 61.983 0.754 RESID 157 (V): CB 33.901 33.901 33.652 0.249 RESID 157 (V): H 8.730 8.730 8.786 -0.056 RESID 158 (N): N 122.925 122.925 124.157 -1.232 RESID 158 (N): C 174.151 174.151 175.401 -1.250 RESID 158 (N): CA 53.155 53.155 53.586 -0.431 RESID 158 (N): CB 40.955 40.955 40.680 0.275 RESID 158 (N): H 8.086 8.086 8.772 -0.686 RESID 159 (Q): N 118.639 118.639 118.156 0.483 RESID 159 (Q): C 174.146 174.146 174.082 0.064 RESID 159 (Q): CA 54.960 54.960 54.470 0.490 RESID 159 (Q): CB 33.259 33.259 31.473 1.786 RESID 159 (Q): H 8.013 8.013 8.210 -0.198 RESID 160 (A): N 121.359 121.359 125.773 -4.414 RESID 160 (A): C 176.623 176.623 175.744 0.879 RESID 160 (A): CA 51.336 51.336 51.617 -0.281 RESID 160 (A): CB 20.748 20.748 22.624 -1.876 RESID 160 (A): H 8.277 8.277 8.552 -0.275 RESID 161 (T): N 115.028 115.028 114.295 0.733 RESID 161 (T): CA 59.988 59.988 61.030 -1.042 RESID 161 (T): CB 69.766 69.766 71.690 -1.924 RESID 161 (T): H 9.101 9.101 8.394 0.707 RESID 162 (I): C 175.079 175.079 174.835 0.244 RESID 162 (I): CA 62.025 62.025 59.273 2.752 RESID 162 (I): CB 39.360 39.360 40.129 -0.769 RESID 163 (F): N 128.730 128.730 124.799 3.931 RESID 163 (F): CA 59.063 59.063 56.974 2.089 RESID 163 (F): CB 39.535 39.535 43.235 -3.700 RESID 163 (F): H 9.310 9.310 9.187 0.123 RESID 165 (I): C 175.305 175.305 176.163 -0.858 RESID 165 (I): CA 60.713 60.713 63.139 -2.426 RESID 165 (I): CB 38.555 38.555 38.289 0.266 RESID 166 (D): N 124.971 124.971 119.635 5.336 RESID 166 (D): C 175.583 175.583 175.111 0.472 RESID 166 (D): CA 53.988 53.988 52.492 1.496 RESID 166 (D): CB 41.109 41.109 41.762 -0.653 RESID 166 (D): H 8.400 8.400 8.255 0.145 RESID 167 (Q): N 122.323 122.323 123.312 -0.989 RESID 167 (Q): C 175.699 175.699 175.762 -0.063 RESID 167 (Q): CA 55.012 55.012 56.223 -1.211 RESID 167 (Q): CB 28.830 28.830 29.938 -1.108 RESID 167 (Q): H 8.379 8.379 8.655 -0.276 RESID 168 (V): N 122.545 122.545 116.322 6.223 RESID 168 (V): C 176.586 176.586 176.198 0.388 RESID 168 (V): CA 62.315 62.315 59.820 2.495 RESID 168 (V): CB 31.976 31.976 34.772 -2.796 RESID 168 (V): H 8.097 8.097 7.655 0.442 RESID 169 (G): N 112.864 112.864 108.557 4.307 RESID 169 (G): CA 44.508 44.508 44.293 0.215 RESID 169 (G): H 8.349 8.349 8.386 -0.037 RESID 171 (L): C 177.338 177.338 175.697 1.641 RESID 171 (L): CA 54.598 54.598 56.504 -1.906 RESID 171 (L): CB 40.893 40.893 42.297 -1.404 RESID 172 (S): N 117.418 117.418 121.159 -3.741 RESID 172 (S): C 172.759 172.759 173.836 -1.077 RESID 172 (S): CA 57.862 57.862 57.126 0.736 RESID 172 (S): CB 63.116 63.116 65.994 -2.878 RESID 172 (S): H 7.985 7.985 7.957 0.028 RESID 173 (T): N 116.665 116.665 114.457 2.208 RESID 173 (T): C 173.571 173.571 173.679 -0.108 RESID 173 (T): CA 61.126 61.126 61.927 -0.801 RESID 173 (T): CB 69.260 69.260 67.852 1.409 RESID 173 (T): H 7.922 7.922 8.397 -0.475 RESID 174 (F): N 125.740 125.740 123.461 2.279 RESID 174 (F): CA 54.742 54.742 55.664 -0.922 RESID 174 (F): CB 38.364 38.364 39.644 -1.280 RESID 174 (F): H 8.618 8.618 7.901 0.717 RESID 175 (P): C 178.235 178.235 176.084 2.151 RESID 175 (P): CA 61.555 61.555 63.163 -1.608 RESID 175 (P): CB 31.606 31.606 32.286 -0.680 RESID 176 (F): N 119.598 119.598 121.426 -1.828 RESID 176 (F): C 178.361 178.361 177.976 0.385 RESID 176 (F): CA 59.631 59.631 58.786 0.845 RESID 176 (F): CB 39.493 39.493 39.762 -0.269 RESID 176 (F): H 9.179 9.179 8.867 0.312 RESID 177 (V): N 121.283 121.283 124.211 -2.928 RESID 177 (V): C 174.922 174.922 177.078 -2.156 RESID 177 (V): CA 62.670 62.670 65.023 -2.353 RESID 177 (V): CB 31.437 31.437 31.874 -0.437 RESID 177 (V): H 9.408 9.408 8.078 1.330 RESID 178 (Y): N 116.602 116.602 118.599 -1.997 RESID 178 (Y): C 176.839 176.839 177.689 -0.850 RESID 178 (Y): CA 56.575 56.575 58.501 -1.926 RESID 178 (Y): CB 35.764 35.764 36.829 -1.065 RESID 178 (Y): H 6.166 6.166 8.274 -2.108 RESID 179 (K): N 118.114 118.114 117.953 0.161 RESID 179 (K): C 176.384 176.384 176.543 -0.159 RESID 179 (K): CA 57.540 57.540 57.793 -0.253 RESID 179 (K): CB 31.024 31.024 32.024 -1.000 RESID 179 (K): H 7.554 7.554 7.733 -0.179 RESID 180 (Y): N 117.346 117.346 116.302 1.044 RESID 180 (Y): C 174.479 174.479 175.311 -0.832 RESID 180 (Y): CA 57.407 57.407 57.464 -0.056 RESID 180 (Y): CB 38.020 38.020 38.385 -0.365 RESID 180 (Y): H 7.788 7.788 7.594 0.194 N HA C CA CB H RESID 14 (D): -2.540 ----- -1.653 -0.300 -0.518 -0.106 RESID 15 (S): -0.953 ----- 0.371 -2.599 -0.188 -0.173 RESID 16 (V): 5.074 ----- -0.420 -1.639 -0.584 0.293 RESID 17 (F): 4.503 ----- 0.494 0.528 -1.907 0.020 RESID 18 (L): -1.540 ----- -1.985 -0.070 -1.086 -0.394 RESID 19 (Q): 1.554 ----- ----- 0.516 2.389 0.487 RESID 20 (P): ----- ----- 1.373 -1.150 -2.292 ----- RESID 21 (W): 1.437 ----- 0.083 0.178 -0.816 0.347 RESID 22 (I): 8.086 ----- -1.140 1.638 -0.634 -0.216 RESID 23 (K): 0.332 ----- -0.220 1.073 -0.982 1.305 RESID 24 (A): 0.766 ----- -0.023 0.062 -0.703 0.410 RESID 25 (L): 1.853 ----- 1.942 1.922 0.296 0.848 RESID 26 (I): -0.349 ----- 1.744 -1.992 -1.617 0.788 RESID 27 (E): 4.094 ----- 1.418 0.048 -0.881 0.908 RESID 28 (D): 3.256 ----- -0.346 0.487 -1.004 0.605 RESID 29 (N): -1.291 ----- -2.849 -1.113 1.067 -0.632 RESID 30 (S): 0.182 ----- -1.590 -1.826 0.551 -0.408 RESID 31 (E): -0.837 ----- -0.257 0.290 1.580 0.398 RESID 32 (H): 0.340 ----- -0.161 -3.481 -0.571 0.141 RESID 33 (D): 4.061 ----- -0.502 -0.158 -1.018 -0.420 RESID 34 (Q): 1.185 ----- -0.422 -0.230 -2.554 0.395 RESID 35 (Y): -1.635 ----- -0.832 -2.014 -2.623 0.137 RESID 36 (H): -5.879 ----- ----- -2.268 -1.209 -0.255 RESID 37 (P): ----- ----- 0.380 -2.341 -0.394 ----- RESID 38 (S): 6.573 ----- 0.623 0.387 -0.192 0.341 RESID 39 (G): 3.010 ----- -0.132 -0.903 ----- 0.947 RESID 40 (H): -3.072 ----- -0.435 -1.843 -3.543 0.808 RESID 41 (V): -2.424 ----- 1.343 -0.004 -2.736 -0.760 RESID 42 (I): -0.815 ----- ----- 0.405 -0.824 -0.852 RESID 43 (P): ----- ----- 0.583 -0.730 -0.215 ----- RESID 44 (S): 0.724 ----- -0.766 -0.979 -0.496 0.070 RESID 45 (L): 1.861 ----- 1.659 -0.633 -1.647 1.642 RESID 46 (T): 3.454 ----- 0.160 0.560 -0.306 0.351 RESID 47 (K): -0.861 ----- 0.883 -0.895 -1.231 -0.011 RESID 48 (Q): 3.189 ----- 0.393 -0.178 -1.051 -0.259 RESID 49 (D): 2.356 ----- -2.180 1.003 -0.048 -0.180 RESID 50 (L): -6.204 ----- -1.055 -1.405 -0.618 -0.900 RESID 51 (A): -0.953 ----- 0.863 -0.608 -1.284 -0.264 RESID 52 (L): -0.641 ----- ----- -1.128 -0.137 -0.438 RESID 53 (P): ----- ----- -0.323 0.445 -0.149 ----- RESID 54 (H): 0.907 ----- 0.515 -0.041 0.364 -0.231 RESID 55 (M): -1.019 ----- -0.419 -0.881 0.185 0.068 RESID 56 (S): -0.196 ----- ----- -0.192 -1.610 -0.487 RESID 57 (P): ----- ----- 0.013 -0.565 -1.124 ----- RESID 58 (T): 0.894 ----- 0.343 -1.077 -0.174 -0.201 RESID 59 (I): 3.613 ----- -1.506 0.032 -0.967 -0.152 RESID 60 (L): -6.221 ----- -0.010 -1.393 -1.494 -0.340 RESID 61 (T): -0.026 ----- -0.597 -0.910 0.980 -0.807 RESID 62 (N): 0.729 ----- ----- -0.824 -0.074 -0.418 RESID 63 (P): ----- ----- -1.264 -1.225 0.264 ----- RESID 64 (C): -1.076 ----- -5.062 -4.577 0.156 -1.163 RESID 65 (H): -5.899 ----- 0.489 0.719 -0.763 -0.711 RESID 66 (F): -3.497 ----- -0.435 -0.227 0.355 -0.079 RESID 67 (A): -6.359 ----- 0.330 -0.121 1.382 -0.434 RESID 68 (K): -5.132 ----- 0.230 -0.232 0.320 0.194 RESID 69 (I): -0.914 ----- 0.541 -1.370 -0.640 0.771 RESID 70 (T): 0.733 ----- 1.145 -0.618 -2.931 0.195 RESID 71 (K): 2.838 ----- 0.081 -0.164 -0.168 -0.155 RESID 72 (F): 1.164 ----- -0.588 1.025 -2.304 0.015 RESID 73 (Y): 1.282 ----- 0.646 0.715 -0.231 0.193 RESID 74 (N): -1.103 ----- -0.136 -0.552 -1.840 0.098 RESID 75 (V): 3.653 ----- -0.066 0.040 -0.470 -0.771 RESID 76 (C): -1.159 ----- ----- -0.058 -3.194 -0.660 RESID 78 (Y): 0.005 ----- -0.725 0.671 -1.075 -0.017 RESID 79 (K): 0.622 ----- 0.058 0.694 -3.342 -0.111 RESID 80 (V): -3.797 ----- -2.100 -0.696 0.967 -0.660 RESID 81 (Y): 0.913 ----- 1.301 1.383 -1.983 -0.343 RESID 82 (A): 4.316 ----- -0.992 0.695 1.385 0.311 RESID 83 (S): -0.591 ----- 1.477 -0.219 -0.932 0.330 RESID 84 (I): -1.815 ----- -0.224 -0.775 -1.486 -0.466 RESID 85 (R): -3.208 ----- 0.144 -1.844 -1.388 0.544 RESID 86 (D): 0.766 ----- -1.204 -1.375 -2.681 -0.594 RESID 87 (S): -5.928 ----- -1.148 -1.010 -0.609 -2.257 RESID 88 (S): 2.426 ----- -1.155 1.859 2.383 0.376 RESID 89 (H): -1.160 ----- -1.709 -1.950 5.735 1.112 RESID 90 (Q): -4.634 ----- 0.959 -1.544 1.591 -0.269 RESID 91 (I): 1.157 ----- -0.977 1.023 -1.308 0.341 RESID 92 (L): -0.928 ----- -0.235 0.290 -2.357 -1.552 RESID 93 (V): -3.891 ----- -1.154 -2.221 0.570 -0.083 RESID 94 (E): -1.399 ----- ----- -0.077 -1.220 -0.411 RESID 95 (F): ----- ----- -0.823 -0.571 -1.090 ----- RESID 96 (S): -0.321 ----- -2.648 -0.295 -0.031 -0.615 RESID 97 (Q): -2.615 ----- 1.473 -1.312 -1.535 -0.001 RESID 98 (E): 2.094 ----- -0.627 -0.459 -0.691 0.379 RESID 99 (C): 2.631 ----- 1.273 -1.413 0.365 0.317 RESID 100 (V): -0.070 ----- 0.236 -0.501 -0.286 0.081 RESID 101 (S): 1.306 ----- 1.097 -0.491 -1.014 0.324 RESID 102 (N): 0.880 ----- 0.753 0.285 -0.770 0.607 RESID 103 (F): 2.360 ----- 0.055 0.109 -0.142 -0.280 RESID 104 (E): 3.188 ----- 1.323 0.215 -1.117 0.278 RESID 105 (R): 1.515 ----- -0.363 -0.432 -1.276 0.261 RESID 106 (T): 4.453 ----- -0.559 0.744 -0.169 -0.107 RESID 107 (H): -0.376 ----- 0.619 0.263 -0.842 0.261 RESID 108 (N): 2.770 ----- -1.051 -0.677 0.255 0.452 RESID 109 (C): -1.223 ----- -1.671 -0.643 -1.004 0.055 RESID 110 (R): -2.912 ----- 1.157 -0.836 -0.885 -0.178 RESID 111 (I): 4.166 ----- ----- -0.961 0.426 0.840 RESID 112 (T): -0.085 ----- 1.173 -1.819 -0.428 -1.209 RESID 113 (S): 1.340 ----- -0.080 0.552 -0.384 0.106 RESID 114 (E): -2.247 ----- ----- -0.441 -0.762 -0.483 RESID 115 (T): 2.089 ----- 0.835 -1.016 -0.325 -0.564 RESID 116 (T): -3.429 ----- 0.155 -3.205 -0.750 -0.711 RESID 117 (N): 2.379 ----- 0.316 1.897 0.416 -0.072 RESID 118 (C): -1.191 ----- 1.431 -0.355 -2.869 -0.314 RESID 119 (L): 3.838 ----- -0.268 0.501 -2.228 0.124 RESID 120 (M): 1.050 ----- 0.007 -0.818 ----- 0.617 RESID 121 (I): -7.062 ----- 1.560 -4.222 -2.959 -0.419 RESID 122 (I): -8.035 ----- -0.502 -2.229 0.884 0.124 RESID 123 (G): -4.392 ----- -1.978 -0.639 ----- -0.517 RESID 124 (D): -1.673 ----- 0.309 -1.228 -1.011 -0.772 RESID 125 (A): -0.128 ----- 0.562 -1.139 0.139 0.550 RESID 126 (D): 0.287 ----- -0.957 -0.488 -0.794 0.043 RESID 127 (L): 3.997 ----- -0.629 -0.425 0.644 0.365 RESID 128 (V): 2.607 ----- -0.759 -0.485 -1.880 0.186 RESID 129 (Y): -6.379 ----- 0.846 -1.433 0.528 -0.270 RESID 130 (V): -3.715 ----- -1.188 -1.044 -0.834 -0.016 RESID 131 (T): -3.273 ----- 0.241 -0.716 0.387 -0.575 RESID 132 (N): -1.385 ----- ----- -0.553 -0.119 -0.325 RESID 133 (S): ----- ----- 0.147 -0.088 ----- ----- RESID 134 (R): 3.266 ----- -0.257 -2.258 -1.267 -0.630 RESID 135 (A): 0.878 ----- 0.151 0.141 -2.016 0.252 RESID 136 (M): 0.116 ----- 0.442 -1.089 -1.034 -0.203 RESID 137 (S): -0.118 ----- -0.374 -0.512 -0.763 -0.059 RESID 138 (H): 2.532 ----- -1.472 0.052 -1.210 0.265 RESID 139 (F): -1.437 ----- -1.801 -0.488 -1.116 -0.069 RESID 140 (K): -5.100 ----- 0.882 -0.724 -1.620 -0.846 RESID 141 (I): -3.234 ----- -0.197 -1.660 1.871 -0.502 RESID 142 (S): -6.263 ----- 0.543 -2.917 -1.002 -0.356 RESID 143 (L): 0.157 ----- 0.618 0.211 -0.459 -0.589 RESID 144 (S): -0.561 ----- ----- -0.737 -1.492 0.282 RESID 145 (N): -0.916 ----- 1.334 0.554 -1.321 -0.061 RESID 146 (I): -5.889 ----- -0.497 -0.221 -0.326 -0.112 RESID 147 (S): 0.731 ----- ----- -0.528 -1.413 -0.391 RESID 148 (S): ----- ----- -0.408 -0.412 -0.339 ----- RESID 149 (K): -0.511 ----- ----- -0.391 -0.063 0.370 RESID 150 (E): 1.490 ----- -0.792 0.183 -1.443 0.042 RESID 151 (I): -0.770 ----- 0.057 -0.655 -1.231 -0.550 RESID 152 (V): -4.038 ----- ----- -1.319 -1.351 -0.535 RESID 153 (P): ----- ----- -1.604 -1.143 0.607 ----- RESID 154 (V): 5.340 ----- -0.261 1.073 0.054 0.379 RESID 155 (L): -1.356 ----- -0.146 -1.244 0.218 -1.019 RESID 156 (N): 0.096 ----- 0.545 -0.438 -0.668 0.170 RESID 157 (V): -0.123 ----- 0.137 0.754 0.249 -0.056 RESID 158 (N): -1.232 ----- -1.250 -0.431 0.275 -0.686 RESID 159 (Q): 0.483 ----- 0.064 0.490 1.786 -0.198 RESID 160 (A): -4.414 ----- 0.879 -0.281 -1.876 -0.275 RESID 161 (T): 0.733 ----- ----- -1.042 -1.924 0.707 RESID 162 (I): ----- ----- 0.244 2.752 -0.769 ----- RESID 163 (F): 3.931 ----- ----- 2.089 -3.700 0.123 RESID 165 (I): ----- ----- -0.858 -2.426 0.266 ----- RESID 166 (D): 5.336 ----- 0.472 1.496 -0.653 0.145 RESID 167 (Q): -0.989 ----- -0.063 -1.211 -1.108 -0.276 RESID 168 (V): 6.223 ----- 0.388 2.495 -2.796 0.442 RESID 169 (G): 4.307 ----- ----- 0.215 ----- -0.037 RESID 171 (L): ----- ----- 1.641 -1.906 -1.404 ----- RESID 172 (S): -3.741 ----- -1.077 0.736 -2.878 0.028 RESID 173 (T): 2.208 ----- -0.108 -0.801 1.409 -0.475 RESID 174 (F): 2.279 ----- ----- -0.922 -1.280 0.717 RESID 175 (P): ----- ----- 2.151 -1.608 -0.680 ----- RESID 176 (F): -1.828 ----- 0.385 0.845 -0.269 0.312 RESID 177 (V): -2.928 ----- -2.156 -2.353 -0.437 1.330 RESID 178 (Y): -1.997 ----- -0.850 -1.926 -1.065 -2.108 RESID 179 (K): 0.161 ----- -0.159 -0.253 -1.000 -0.179 RESID 180 (Y): 1.044 ----- -0.832 -0.056 -0.365 0.194 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 150 Average Difference: 0.132 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 146 Average Difference: 0.130 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 165 Average Difference: 0.510 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 160 Average Difference: 0.672 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 150 Average Difference: 0.065 +/- 0.572 ppm