For BMRB entry 25869: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.724 -0.414 RESID 2 (T): CA 61.706 61.706 61.639 0.067 RESID 2 (T): CB 69.609 69.609 69.689 -0.080 RESID 3 (S): N 118.064 118.064 122.910 -4.846 RESID 3 (S): HA 4.359 4.359 4.896 -0.537 RESID 3 (S): CA 58.304 58.304 58.429 -0.125 RESID 3 (S): CB 63.690 63.690 63.947 -0.257 RESID 3 (S): H 8.353 8.353 8.728 -0.375 RESID 4 (G): N 110.234 110.234 111.667 -1.433 RESID 4 (G): C 173.807 173.807 173.157 0.650 RESID 4 (G): CA 45.102 45.102 45.146 -0.044 RESID 4 (G): H 8.297 8.297 7.774 0.523 RESID 5 (F): N 119.802 119.802 119.448 0.354 RESID 5 (F): HA 4.455 4.455 4.823 -0.368 RESID 5 (F): C 175.572 175.572 175.265 0.307 RESID 5 (F): CA 57.673 57.673 57.017 0.655 RESID 5 (F): CB 39.368 39.368 41.618 -2.250 RESID 5 (F): H 8.001 8.001 8.119 -0.118 RESID 6 (Q): N 121.797 121.797 123.545 -1.748 RESID 6 (Q): HA 4.152 4.152 4.607 -0.455 RESID 6 (Q): C 175.394 175.394 174.977 0.417 RESID 6 (Q): CA 55.373 55.373 54.993 0.380 RESID 6 (Q): CB 29.344 29.344 29.781 -0.437 RESID 6 (Q): H 8.126 8.126 8.376 -0.250 RESID 7 (L): N 123.090 123.090 117.666 5.424 RESID 7 (L): HA 4.173 4.173 4.789 -0.616 RESID 7 (L): C 177.178 177.178 176.559 0.619 RESID 7 (L): CA 54.949 54.949 54.266 0.683 RESID 7 (L): CB 42.091 42.091 42.800 -0.709 RESID 7 (L): H 8.069 8.069 8.334 -0.265 RESID 8 (R): N 121.287 121.287 118.769 2.518 RESID 8 (R): HA 4.212 4.212 4.839 -0.627 RESID 8 (R): C 176.619 176.619 175.232 1.387 RESID 8 (R): CA 55.897 55.897 55.574 0.323 RESID 8 (R): CB 30.661 30.661 31.784 -1.123 RESID 8 (R): H 8.186 8.186 8.978 -0.792 RESID 9 (G): N 109.515 109.515 108.073 1.442 RESID 9 (G): C 174.132 174.132 173.348 0.784 RESID 9 (G): CA 45.028 45.028 44.733 0.295 RESID 9 (G): H 8.300 8.300 8.338 -0.038 RESID 10 (L): N 121.183 121.183 122.766 -1.583 RESID 10 (L): HA 4.198 4.198 4.462 -0.264 RESID 10 (L): C 178.097 178.097 177.486 0.611 RESID 10 (L): CA 55.038 55.038 54.994 0.044 RESID 10 (L): CB 42.136 42.136 41.384 0.752 RESID 10 (L): H 8.073 8.073 8.170 -0.097 RESID 11 (G): N 108.847 108.847 112.023 -3.176 RESID 11 (G): C 174.052 174.052 174.385 -0.333 RESID 11 (G): CA 45.232 45.232 44.702 0.530 RESID 11 (G): H 8.336 8.336 8.636 -0.300 RESID 12 (D): N 120.222 120.222 120.486 -0.264 RESID 12 (D): HA 4.468 4.468 4.534 -0.066 RESID 12 (D): C 176.006 176.006 175.116 0.890 RESID 12 (D): CA 54.242 54.242 54.553 -0.311 RESID 12 (D): CB 41.060 41.060 41.541 -0.481 RESID 12 (D): H 8.022 8.022 7.794 0.228 RESID 13 (A): N 123.447 123.447 127.231 -3.784 RESID 13 (A): HA 4.162 4.162 4.652 -0.490 RESID 13 (A): C 177.090 177.090 176.252 0.838 RESID 13 (A): CA 52.277 52.277 51.250 1.027 RESID 13 (A): CB 19.080 19.080 21.389 -2.309 RESID 13 (A): H 7.995 7.995 8.351 -0.356 RESID 14 (Q): N 118.303 118.303 119.446 -1.143 RESID 14 (Q): HA 4.168 4.168 4.609 -0.441 RESID 14 (Q): C 175.612 175.612 174.755 0.857 RESID 14 (Q): CA 55.507 55.507 55.535 -0.028 RESID 14 (Q): CB 29.694 29.694 29.368 0.326 RESID 14 (Q): H 8.059 8.059 8.280 -0.221 RESID 15 (F): N 120.772 120.772 119.769 1.003 RESID 15 (F): HA 4.478 4.478 4.747 -0.269 RESID 15 (F): C 175.191 175.191 176.022 -0.831 RESID 15 (F): CA 57.533 57.533 56.882 0.652 RESID 15 (F): CB 39.711 39.711 39.962 -0.251 RESID 15 (F): H 8.393 8.393 8.444 -0.051 RESID 16 (A): N 124.369 124.369 124.295 0.074 RESID 16 (A): HA 4.280 4.280 4.355 -0.075 RESID 16 (A): C 178.344 178.344 177.383 0.961 RESID 16 (A): CA 52.709 52.709 53.369 -0.660 RESID 16 (A): CB 19.694 19.694 19.171 0.523 RESID 16 (A): H 8.360 8.360 8.573 -0.213 RESID 17 (L): N 118.975 118.975 119.099 -0.124 RESID 17 (L): HA 4.152 4.152 4.453 -0.301 RESID 17 (L): C 175.721 175.721 177.492 -1.771 RESID 17 (L): CA 54.861 54.861 54.833 0.028 RESID 17 (L): CB 42.144 42.144 42.532 -0.388 RESID 17 (L): H 8.024 8.024 8.364 -0.340 RESID 18 (K): N 119.377 119.377 117.589 1.788 RESID 18 (K): HA 4.270 4.270 4.398 -0.128 RESID 18 (K): C 176.878 176.878 175.396 1.482 RESID 18 (K): CA 56.104 56.104 56.793 -0.689 RESID 18 (K): CB 33.190 33.190 34.184 -0.994 RESID 18 (K): H 8.336 8.336 8.387 -0.051 RESID 19 (E): N 116.692 116.692 119.634 -2.942 RESID 19 (E): HA 5.536 5.536 5.704 -0.168 RESID 19 (E): C 174.309 174.309 174.941 -0.632 RESID 19 (E): CA 54.139 54.139 54.891 -0.752 RESID 19 (E): CB 33.104 33.104 32.559 0.544 RESID 19 (E): H 7.583 7.583 7.708 -0.125 RESID 20 (I): N 118.582 118.582 122.276 -3.694 RESID 20 (I): HA 4.134 4.134 4.503 -0.369 RESID 20 (I): C 170.838 170.838 172.977 -2.139 RESID 20 (I): CA 59.802 59.802 60.180 -0.378 RESID 20 (I): CB 41.892 41.892 42.261 -0.370 RESID 20 (I): H 8.576 8.576 8.313 0.263 RESID 21 (D): N 124.133 124.133 127.180 -3.047 RESID 21 (D): HA 4.911 4.911 5.163 -0.252 RESID 21 (D): C 175.743 175.743 175.022 0.721 RESID 21 (D): CA 52.395 52.395 52.429 -0.034 RESID 21 (D): CB 42.369 42.369 43.289 -0.921 RESID 21 (D): H 7.474 7.474 8.055 -0.581 RESID 22 (V): N 124.603 124.603 126.367 -1.764 RESID 22 (V): HA 4.875 4.875 4.223 0.652 RESID 22 (V): C 173.856 173.856 175.326 -1.470 RESID 22 (V): CA 61.099 61.099 62.462 -1.363 RESID 22 (V): CB 33.753 33.753 31.510 2.243 RESID 22 (V): H 7.617 7.617 8.500 -0.883 RESID 23 (S): N 120.815 120.815 123.895 -3.080 RESID 23 (S): HA 4.492 4.492 4.863 -0.371 RESID 23 (S): C 173.878 173.878 172.706 1.172 RESID 23 (S): CA 56.950 56.950 56.917 0.033 RESID 23 (S): CB 65.420 65.420 66.895 -1.475 RESID 23 (S): H 8.836 8.836 9.166 -0.330 RESID 24 (A): HA 4.772 4.772 4.840 -0.068 RESID 24 (A): CA 51.198 51.198 51.018 0.180 RESID 24 (A): CB 22.581 22.581 21.826 0.755 RESID 24 (A): H 8.473 8.473 8.360 0.113 RESID 25 (R): N 119.634 119.634 121.153 -1.519 RESID 25 (R): HA 4.233 4.233 4.541 -0.308 RESID 25 (R): H 8.114 8.114 8.989 -0.875 RESID 27 (A): HA 4.216 4.216 3.906 0.310 RESID 27 (A): CA 52.094 52.094 52.964 -0.870 RESID 27 (A): CB 19.777 19.777 18.537 1.240 RESID 27 (A): H 7.639 7.639 8.328 -0.689 RESID 28 (Y): N 120.159 120.159 114.726 5.433 RESID 28 (Y): HA 4.565 4.565 4.842 -0.277 RESID 28 (Y): CA 56.894 56.894 57.394 -0.500 RESID 28 (Y): CB 37.977 37.977 39.530 -1.553 RESID 28 (Y): H 8.322 8.322 7.747 0.575 RESID 29 (G): N 121.412 121.412 109.291 12.121 RESID 29 (G): CA 38.585 38.585 43.034 -4.449 RESID 29 (G): H 7.987 7.987 8.137 -0.150 RESID 30 (P): HA 4.130 4.130 4.314 -0.184 RESID 30 (P): CA 64.975 64.975 64.636 0.339 RESID 30 (P): CB 31.632 31.632 32.456 -0.824 RESID 31 (T): N 114.835 114.835 113.498 1.337 RESID 31 (T): HA 3.545 3.545 3.883 -0.338 RESID 31 (T): CA 66.623 66.623 66.678 -0.055 RESID 31 (T): CB 67.322 67.322 68.162 -0.840 RESID 31 (T): H 7.504 7.504 7.570 -0.066 RESID 32 (V): HA 3.188 3.188 3.739 -0.551 RESID 32 (V): CA 66.662 66.662 65.547 1.115 RESID 32 (V): CB 31.100 31.100 31.696 -0.596 RESID 33 (R): N 118.871 118.871 120.183 -1.312 RESID 33 (R): H 7.705 7.705 7.342 0.363 RESID 35 (L): N 122.452 122.452 121.771 0.681 RESID 35 (L): HA 3.913 3.913 3.878 0.035 RESID 35 (L): CA 57.953 57.953 58.496 -0.543 RESID 35 (L): CB 41.577 41.577 41.020 0.557 RESID 35 (L): H 8.414 8.414 8.476 -0.062 RESID 36 (K): N 118.602 118.602 118.900 -0.298 RESID 36 (K): HA 3.629 3.629 3.828 -0.199 RESID 36 (K): C 177.646 177.646 179.188 -1.542 RESID 36 (K): CA 61.032 61.032 59.648 1.384 RESID 36 (K): CB 32.121 32.121 32.144 -0.023 RESID 36 (K): H 8.346 8.346 7.590 0.756 RESID 37 (E): N 116.535 116.535 118.335 -1.800 RESID 37 (E): HA 3.938 3.938 4.044 -0.106 RESID 37 (E): C 178.917 178.917 179.010 -0.093 RESID 37 (E): CA 59.299 59.299 59.666 -0.367 RESID 37 (E): CB 29.525 29.525 29.661 -0.136 RESID 37 (E): H 7.882 7.882 7.799 0.083 RESID 38 (T): N 115.777 115.777 117.836 -2.059 RESID 38 (T): HA 3.885 3.885 3.917 -0.032 RESID 38 (T): C 177.078 177.078 176.747 0.331 RESID 38 (T): CA 67.083 67.083 67.373 -0.290 RESID 38 (T): CB 68.602 68.602 68.775 -0.173 RESID 38 (T): H 7.840 7.840 8.362 -0.522 RESID 39 (L): N 122.781 122.781 121.550 1.231 RESID 39 (L): HA 3.608 3.608 3.817 -0.209 RESID 39 (L): C 179.367 179.367 178.382 0.985 RESID 39 (L): CA 58.165 58.165 58.080 0.085 RESID 39 (L): CB 40.534 40.534 41.529 -0.995 RESID 39 (L): H 8.194 8.194 8.666 -0.472 RESID 40 (E): N 120.310 120.310 120.031 0.279 RESID 40 (E): HA 4.336 4.336 4.306 0.030 RESID 40 (E): C 177.682 177.682 179.734 -2.052 RESID 40 (E): H 8.438 8.438 8.362 0.076 RESID 41 (N): N 118.529 118.529 117.853 0.676 RESID 41 (N): HA 4.474 4.474 4.664 -0.190 RESID 41 (N): C 176.560 176.560 176.228 0.332 RESID 41 (N): CA 55.122 55.122 54.954 0.168 RESID 41 (N): CB 38.070 38.070 38.409 -0.339 RESID 41 (N): H 8.194 8.194 8.387 -0.193 RESID 42 (S): N 114.049 114.049 113.811 0.238 RESID 42 (S): HA 4.528 4.528 4.662 -0.134 RESID 42 (S): C 173.557 173.557 174.395 -0.838 RESID 42 (S): CA 58.546 58.546 57.762 0.784 RESID 42 (S): CB 64.011 64.011 63.516 0.495 RESID 42 (S): H 7.498 7.498 7.383 0.115 RESID 43 (G): N 106.802 106.802 107.889 -1.087 RESID 43 (G): C 173.686 173.686 174.484 -0.798 RESID 43 (G): CA 45.214 45.214 45.226 -0.012 RESID 43 (G): H 7.611 7.611 7.630 -0.019 RESID 44 (V): N 122.979 122.979 122.222 0.757 RESID 44 (V): HA 3.568 3.568 3.773 -0.205 RESID 44 (V): C 174.252 174.252 174.947 -0.695 RESID 44 (V): CA 61.475 61.475 63.026 -1.551 RESID 44 (V): CB 32.304 32.304 32.209 0.095 RESID 44 (V): H 7.590 7.590 7.364 0.226 RESID 45 (K): N 126.342 126.342 126.331 0.011 RESID 45 (K): HA 4.194 4.194 4.518 -0.324 RESID 45 (K): C 175.256 175.256 174.431 0.825 RESID 45 (K): CA 55.634 55.634 55.214 0.420 RESID 45 (K): CB 32.767 32.767 34.170 -1.403 RESID 45 (K): H 7.809 7.809 8.177 -0.368 RESID 46 (V): N 128.519 128.519 125.386 3.133 RESID 46 (V): HA 5.094 5.094 4.997 0.097 RESID 46 (V): C 176.486 176.486 175.095 1.391 RESID 46 (V): CA 60.630 60.630 60.667 -0.037 RESID 46 (V): CB 30.644 30.644 33.561 -2.917 RESID 46 (V): H 8.546 8.546 8.593 -0.047 RESID 47 (T): N 122.092 122.092 120.811 1.281 RESID 47 (T): HA 4.745 4.745 4.746 -0.001 RESID 47 (T): C 173.200 173.200 174.709 -1.509 RESID 47 (T): CA 58.111 58.111 59.132 -1.021 RESID 47 (T): CB 68.945 68.945 70.905 -1.960 RESID 47 (T): H 8.209 8.209 7.970 0.239 RESID 48 (S): N 121.789 121.789 117.773 4.016 RESID 48 (S): HA 4.182 4.182 4.724 -0.542 RESID 48 (S): CA 59.922 59.922 60.235 -0.313 RESID 48 (S): CB 62.687 62.687 63.286 -0.599 RESID 48 (S): H 8.488 8.488 8.561 -0.073 RESID 49 (N): N 117.861 117.861 119.500 -1.639 RESID 49 (N): HA 4.619 4.619 4.770 -0.151 RESID 49 (N): CA 52.669 52.669 52.638 0.031 RESID 49 (N): CB 38.134 38.134 38.802 -0.668 RESID 49 (N): H 7.971 7.971 8.020 -0.049 RESID 50 (A): N 122.951 122.951 122.935 0.016 RESID 50 (A): HA 4.150 4.150 4.306 -0.156 RESID 50 (A): C 175.233 175.233 176.237 -1.004 RESID 50 (A): CA 50.398 50.398 50.436 -0.038 RESID 50 (A): CB 18.450 18.450 18.852 -0.403 RESID 50 (A): H 6.921 6.921 7.472 -0.551 RESID 51 (P): HA 4.028 4.028 4.152 -0.124 RESID 51 (P): CA 63.151 63.151 63.782 -0.631 RESID 51 (P): CB 31.212 31.212 31.974 -0.761 RESID 52 (Y): N 112.004 112.004 115.681 -3.677 RESID 52 (Y): HA 5.101 5.101 5.106 -0.005 RESID 52 (Y): C 174.249 174.249 174.662 -0.413 RESID 52 (Y): CA 55.799 55.799 56.477 -0.678 RESID 52 (Y): CB 40.342 40.342 40.901 -0.559 RESID 52 (Y): H 6.445 6.445 7.463 -1.018 RESID 53 (H): N 118.392 118.392 120.367 -1.975 RESID 53 (H): HA 4.968 4.968 4.959 0.009 RESID 53 (H): C 173.140 173.140 173.622 -0.482 RESID 53 (H): CA 53.622 53.622 55.086 -1.464 RESID 53 (H): CB 29.736 29.736 33.056 -3.320 RESID 53 (H): H 9.062 9.062 9.382 -0.320 RESID 54 (L): N 127.637 127.637 127.085 0.552 RESID 54 (L): HA 4.970 4.970 5.197 -0.227 RESID 54 (L): C 173.710 173.710 174.633 -0.923 RESID 54 (L): CA 54.094 54.094 52.702 1.392 RESID 54 (L): CB 42.933 42.933 43.376 -0.443 RESID 54 (L): H 9.400 9.400 8.407 0.993 RESID 55 (V): N 127.777 127.777 124.107 3.670 RESID 55 (V): HA 4.471 4.471 5.240 -0.769 RESID 55 (V): C 176.429 176.429 174.660 1.769 RESID 55 (V): CA 60.351 60.351 59.412 0.939 RESID 55 (V): CB 33.745 33.745 33.540 0.205 RESID 55 (V): H 9.320 9.320 8.915 0.405 RESID 56 (L): N 126.821 126.821 128.685 -1.864 RESID 56 (L): HA 4.472 4.472 4.930 -0.458 RESID 56 (L): C 175.541 175.541 177.463 -1.922 RESID 56 (L): CA 54.196 54.196 54.932 -0.736 RESID 56 (L): CB 39.330 39.330 41.730 -2.400 RESID 56 (L): H 8.955 8.955 8.470 0.485 RESID 57 (V): N 125.958 125.958 124.413 1.545 RESID 57 (V): HA 3.651 3.651 4.070 -0.419 RESID 57 (V): C 175.937 175.937 175.745 0.192 RESID 57 (V): CA 65.134 65.134 63.953 1.181 RESID 57 (V): CB 32.593 32.593 32.292 0.301 RESID 57 (V): H 8.442 8.442 8.952 -0.510 RESID 58 (R): N 115.546 115.546 114.743 0.803 RESID 58 (R): HA 4.490 4.490 4.566 -0.076 RESID 58 (R): C 173.341 173.341 173.452 -0.111 RESID 58 (R): CA 57.178 57.178 55.321 1.857 RESID 58 (R): CB 33.209 33.209 32.446 0.763 RESID 58 (R): H 7.449 7.449 7.362 0.087 RESID 59 (E): N 125.444 125.444 123.212 2.232 RESID 59 (E): HA 4.541 4.541 5.034 -0.493 RESID 59 (E): C 174.245 174.245 174.744 -0.499 RESID 59 (E): CA 54.957 54.957 55.474 -0.517 RESID 59 (E): CB 32.329 32.329 32.108 0.221 RESID 59 (E): H 8.128 8.128 8.683 -0.555 RESID 60 (D): N 124.104 124.104 127.476 -3.372 RESID 60 (D): HA 5.012 5.012 4.939 0.073 RESID 60 (D): C 174.654 174.654 174.829 -0.175 RESID 60 (D): CA 53.142 53.142 53.480 -0.338 RESID 60 (D): CB 44.827 44.827 43.485 1.342 RESID 60 (D): H 8.773 8.773 9.149 -0.376 RESID 61 (N): N 122.730 122.730 119.093 3.637 RESID 61 (N): HA 5.374 5.374 4.978 0.396 RESID 61 (N): CA 52.700 52.700 52.350 0.350 RESID 61 (N): CB 41.045 41.045 39.161 1.884 RESID 61 (N): H 8.577 8.577 8.571 0.006 RESID 62 (Q): N 120.643 120.643 123.650 -3.007 RESID 62 (Q): HA 5.380 5.380 4.533 0.847 RESID 62 (Q): C 174.863 174.863 174.370 0.493 RESID 62 (Q): H 8.751 8.751 9.086 -0.335 RESID 63 (Q): N 122.150 122.150 124.051 -1.901 RESID 63 (Q): HA 5.290 5.290 5.262 0.028 RESID 63 (Q): C 174.012 174.012 175.656 -1.644 RESID 63 (Q): CA 54.792 54.792 54.379 0.413 RESID 63 (Q): CB 31.672 31.672 30.927 0.745 RESID 63 (Q): H 8.645 8.645 8.690 -0.045 RESID 64 (R): N 122.735 122.735 125.170 -2.435 RESID 64 (R): HA 4.785 4.785 4.728 0.057 RESID 64 (R): C 174.956 174.956 174.321 0.635 RESID 64 (R): H 8.752 8.752 8.585 0.167 RESID 65 (T): N 119.873 119.873 116.155 3.718 RESID 65 (T): HA 4.380 4.380 4.719 -0.339 RESID 65 (T): C 174.269 174.269 175.423 -1.154 RESID 65 (T): CA 62.358 62.358 61.163 1.194 RESID 65 (T): CB 69.224 69.224 69.665 -0.441 RESID 65 (T): H 8.724 8.724 8.344 0.380 RESID 66 (V): N 124.436 124.436 121.904 2.532 RESID 66 (V): HA 3.990 3.990 4.233 -0.243 RESID 66 (V): C 175.264 175.264 175.626 -0.362 RESID 66 (V): CA 61.905 61.905 61.671 0.234 RESID 66 (V): CB 33.196 33.196 31.901 1.295 RESID 66 (V): H 8.432 8.432 8.031 0.401 RESID 67 (S): N 115.742 115.742 113.589 2.153 RESID 67 (S): HA 4.390 4.390 4.058 0.332 RESID 67 (S): C 173.446 173.446 173.424 0.022 RESID 67 (S): CA 57.238 57.238 59.312 -2.074 RESID 67 (S): CB 63.944 63.944 63.284 0.660 RESID 67 (S): H 7.786 7.786 7.615 0.171 RESID 68 (Y): N 122.316 122.316 121.973 0.343 RESID 68 (Y): HA 4.637 4.637 4.531 0.106 RESID 68 (Y): C 176.250 176.250 176.064 0.186 RESID 68 (Y): CA 57.300 57.300 57.447 -0.147 RESID 68 (Y): CB 39.203 39.203 39.179 0.024 RESID 68 (Y): H 8.319 8.319 8.628 -0.309 RESID 69 (T): N 115.073 115.073 123.929 -8.856 RESID 69 (T): HA 4.183 4.183 4.015 0.168 RESID 69 (T): C 175.237 175.237 173.933 1.304 RESID 69 (T): CA 61.799 61.799 62.423 -0.624 RESID 69 (T): CB 69.556 69.556 67.156 2.400 RESID 69 (T): H 8.396 8.396 8.272 0.124 RESID 70 (G): N 110.945 110.945 115.349 -4.404 RESID 70 (G): C 174.230 174.230 173.258 0.972 RESID 70 (G): CA 45.537 45.537 44.883 0.654 RESID 70 (G): H 8.011 8.011 7.966 0.045 RESID 71 (S): N 114.877 114.877 116.366 -1.489 RESID 71 (S): HA 4.310 4.310 4.617 -0.307 RESID 71 (S): C 174.328 174.328 174.419 -0.091 RESID 71 (S): CA 57.934 57.934 58.389 -0.455 RESID 71 (S): CB 63.469 63.469 63.972 -0.503 RESID 71 (S): H 7.956 7.956 8.618 -0.662 RESID 72 (A): N 124.801 124.801 123.648 1.153 RESID 72 (A): HA 4.153 4.153 4.455 -0.302 RESID 72 (A): C 177.606 177.606 177.146 0.460 RESID 72 (A): CA 52.640 52.640 51.881 0.759 RESID 72 (A): CB 18.699 18.699 19.346 -0.647 RESID 72 (A): H 8.275 8.275 7.771 0.504 RESID 73 (R): N 117.620 117.620 117.912 -0.292 RESID 73 (R): HA 4.171 4.171 4.460 -0.289 RESID 73 (R): C 176.083 176.083 176.694 -0.611 RESID 73 (R): CA 55.869 55.869 54.429 1.440 RESID 73 (R): CB 30.504 30.504 29.907 0.597 RESID 73 (R): H 7.976 7.976 8.453 -0.477 RESID 74 (G): N 108.468 108.468 108.552 -0.084 RESID 74 (G): C 172.603 172.603 173.174 -0.571 RESID 74 (G): H 7.846 7.846 7.340 0.506 RESID 75 (A): N 123.096 123.096 122.510 0.586 RESID 75 (A): HA 4.283 4.283 4.106 0.177 RESID 75 (A): CA 51.829 51.829 52.296 -0.467 RESID 75 (A): CB 20.165 20.165 17.907 2.258 RESID 75 (A): H 8.083 8.083 8.440 -0.357 RESID 76 (E): N 119.605 119.605 121.209 -1.604 RESID 76 (E): HA 4.324 4.324 4.400 -0.076 RESID 76 (E): C 175.019 175.019 175.487 -0.468 RESID 76 (E): H 7.982 7.982 8.232 -0.250 RESID 77 (F): N 121.913 121.913 117.113 4.800 RESID 77 (F): HA 5.114 5.114 5.141 -0.027 RESID 77 (F): C 173.621 173.621 175.073 -1.452 RESID 77 (F): CA 55.713 55.713 56.961 -1.248 RESID 77 (F): CB 42.341 42.341 42.329 0.012 RESID 77 (F): H 8.884 8.884 8.331 0.553 RESID 78 (E): N 121.292 121.292 121.598 -0.306 RESID 78 (E): HA 4.945 4.945 5.319 -0.374 RESID 78 (E): C 175.562 175.562 174.532 1.030 RESID 78 (E): CA 54.596 54.596 54.880 -0.284 RESID 78 (E): CB 33.447 33.447 34.117 -0.670 RESID 78 (E): H 9.108 9.108 8.837 0.271 RESID 79 (L): N 131.195 131.195 127.051 4.144 RESID 79 (L): HA 5.170 5.170 5.713 -0.543 RESID 79 (L): C 175.730 175.730 175.528 0.202 RESID 79 (L): CA 53.741 53.741 53.206 0.535 RESID 79 (L): CB 43.627 43.627 45.395 -1.768 RESID 79 (L): H 9.534 9.534 9.250 0.284 RESID 80 (T): N 116.461 116.461 122.594 -6.133 RESID 80 (T): HA 5.072 5.072 5.197 -0.125 RESID 80 (T): C 173.854 173.854 173.454 0.400 RESID 80 (T): CA 61.613 61.613 61.386 0.227 RESID 80 (T): CB 71.007 71.007 70.906 0.101 RESID 80 (T): H 8.533 8.533 8.682 -0.149 RESID 81 (N): N 127.035 127.035 126.148 0.887 RESID 81 (N): HA 5.582 5.582 5.470 0.112 RESID 81 (N): C 173.309 173.309 174.059 -0.750 RESID 81 (N): CA 51.878 51.878 52.870 -0.992 RESID 81 (N): CB 42.000 42.000 41.877 0.123 RESID 81 (N): H 8.817 8.817 9.087 -0.270 RESID 82 (T): N 118.340 118.340 119.764 -1.424 RESID 82 (T): HA 5.222 5.222 5.112 0.110 RESID 82 (T): C 174.330 174.330 173.114 1.216 RESID 82 (T): CA 60.911 60.911 61.875 -0.964 RESID 82 (T): CB 71.607 71.607 70.714 0.893 RESID 82 (T): H 8.594 8.594 8.921 -0.327 RESID 83 (I): N 122.912 122.912 128.219 -5.307 RESID 83 (I): HA 4.900 4.900 4.750 0.150 RESID 83 (I): C 174.633 174.633 174.398 0.235 RESID 83 (I): CA 60.624 60.624 59.848 0.776 RESID 83 (I): CB 42.031 42.031 39.067 2.964 RESID 83 (I): H 8.867 8.867 8.950 -0.083 RESID 84 (N): N 126.491 126.491 126.131 0.360 RESID 84 (N): HA 5.207 5.207 4.996 0.211 RESID 84 (N): C 173.972 173.972 174.508 -0.536 RESID 84 (N): CA 52.704 52.704 52.207 0.497 RESID 84 (N): CB 40.130 40.130 40.214 -0.084 RESID 84 (N): H 8.782 8.782 8.810 -0.028 RESID 85 (Y): N 120.162 120.162 118.711 1.451 RESID 85 (Y): HA 5.731 5.731 5.517 0.214 RESID 85 (Y): C 172.303 172.303 173.318 -1.015 RESID 85 (Y): CA 55.193 55.193 55.682 -0.489 RESID 85 (Y): CB 42.431 42.431 42.088 0.343 RESID 85 (Y): H 8.895 8.895 8.945 -0.050 RESID 86 (E): N 118.783 118.783 119.674 -0.891 RESID 86 (E): HA 5.003 5.003 4.922 0.081 RESID 86 (E): C 175.468 175.468 174.599 0.869 RESID 86 (E): CA 53.763 53.763 54.007 -0.244 RESID 86 (E): CB 33.572 33.572 34.859 -1.287 RESID 86 (E): H 9.161 9.161 9.089 0.072 RESID 87 (I): N 119.716 119.716 124.235 -4.519 RESID 87 (I): HA 5.164 5.164 5.017 0.147 RESID 87 (I): C 174.776 174.776 174.785 -0.009 RESID 87 (I): CA 59.359 59.359 58.406 0.953 RESID 87 (I): CB 37.917 37.917 37.707 0.210 RESID 87 (I): H 8.490 8.490 8.951 -0.461 RESID 88 (V): N 129.762 129.762 128.260 1.502 RESID 88 (V): HA 4.742 4.742 4.859 -0.117 RESID 88 (V): C 176.193 176.193 175.902 0.291 RESID 88 (V): CA 60.898 60.898 61.172 -0.275 RESID 88 (V): CB 35.056 35.056 32.732 2.324 RESID 88 (V): H 9.662 9.662 8.923 0.739 RESID 89 (G): N 114.762 114.762 116.137 -1.375 RESID 89 (G): C 173.163 173.163 173.090 0.073 RESID 89 (G): CA 43.544 43.544 44.175 -0.631 RESID 89 (G): H 8.925 8.925 8.777 0.148 RESID 90 (A): N 125.419 125.419 121.488 3.931 RESID 90 (A): HA 4.220 4.220 4.490 -0.270 RESID 90 (A): C 178.666 178.666 176.707 1.959 RESID 90 (A): CA 52.315 52.315 50.886 1.429 RESID 90 (A): CB 18.586 18.586 20.625 -2.039 RESID 90 (A): H 8.218 8.218 8.028 0.190 RESID 91 (N): N 114.731 114.731 116.720 -1.989 RESID 91 (N): HA 4.171 4.171 4.409 -0.238 RESID 91 (N): C 173.716 173.716 174.258 -0.542 RESID 91 (N): CA 54.306 54.306 54.273 0.033 RESID 91 (N): CB 36.930 36.930 36.740 0.190 RESID 91 (N): H 8.834 8.834 8.895 -0.061 RESID 92 (D): N 110.149 110.149 113.179 -3.030 RESID 92 (D): HA 3.812 3.812 4.180 -0.368 RESID 92 (D): C 175.028 175.028 175.043 -0.015 RESID 92 (D): CA 55.519 55.519 55.167 0.352 RESID 92 (D): CB 39.173 39.173 40.099 -0.926 RESID 92 (D): H 8.272 8.272 8.452 -0.180 RESID 93 (L): N 119.334 119.334 121.602 -2.268 RESID 93 (L): HA 4.171 4.171 4.546 -0.375 RESID 93 (L): C 175.940 175.940 175.858 0.082 RESID 93 (L): CA 54.728 54.728 55.024 -0.296 RESID 93 (L): CB 42.249 42.249 43.752 -1.502 RESID 93 (L): H 7.043 7.043 7.558 -0.515 RESID 94 (V): N 125.271 125.271 124.719 0.552 RESID 94 (V): HA 3.713 3.713 4.221 -0.508 RESID 94 (V): C 175.993 175.993 175.261 0.732 RESID 94 (V): CA 64.195 64.195 63.323 0.872 RESID 94 (V): CB 31.253 31.253 32.410 -1.157 RESID 94 (V): H 8.502 8.502 8.412 0.090 RESID 95 (L): N 127.142 127.142 129.626 -2.484 RESID 95 (L): HA 4.159 4.159 4.423 -0.264 RESID 95 (L): C 177.361 177.361 176.760 0.601 RESID 95 (L): CA 55.684 55.684 56.269 -0.585 RESID 95 (L): CB 42.454 42.454 43.174 -0.720 RESID 95 (L): H 9.377 9.377 9.169 0.208 RESID 96 (M): N 112.901 112.901 111.773 1.128 RESID 96 (M): HA 4.532 4.532 4.798 -0.266 RESID 96 (M): C 173.518 173.518 173.774 -0.256 RESID 96 (M): CA 54.981 54.981 55.025 -0.044 RESID 96 (M): CB 36.740 36.740 36.582 0.158 RESID 96 (M): H 7.480 7.480 7.559 -0.079 RESID 97 (S): N 115.785 115.785 116.403 -0.618 RESID 97 (S): HA 4.844 4.844 4.931 -0.087 RESID 97 (S): C 172.748 172.748 173.073 -0.325 RESID 97 (S): CA 56.707 56.707 57.104 -0.397 RESID 97 (S): CB 64.406 64.406 65.744 -1.338 RESID 97 (S): H 8.326 8.326 8.454 -0.128 RESID 98 (N): N 122.291 122.291 120.364 1.927 RESID 98 (N): HA 4.498 4.498 4.852 -0.354 RESID 98 (N): C 172.093 172.093 172.128 -0.035 RESID 98 (N): CA 52.115 52.115 52.577 -0.462 RESID 98 (N): CB 42.543 42.543 42.078 0.465 RESID 98 (N): H 8.071 8.071 8.413 -0.342 RESID 99 (Q): N 117.458 117.458 118.261 -0.803 RESID 99 (Q): HA 5.498 5.498 5.105 0.393 RESID 99 (Q): C 175.264 175.264 174.501 0.763 RESID 99 (Q): CA 54.123 54.123 54.293 -0.170 RESID 99 (Q): CB 32.595 32.595 32.284 0.311 RESID 99 (Q): H 9.254 9.254 8.244 1.010 RESID 100 (V): N 116.230 116.230 117.200 -0.970 RESID 100 (V): HA 4.677 4.677 4.590 0.087 RESID 100 (V): C 173.634 173.634 174.128 -0.494 RESID 100 (V): CA 59.652 59.652 60.284 -0.632 RESID 100 (V): CB 34.169 34.169 34.671 -0.502 RESID 100 (V): H 8.727 8.727 8.794 -0.067 RESID 101 (Q): N 122.155 122.155 121.401 0.754 RESID 101 (Q): HA 5.372 5.372 5.554 -0.182 RESID 101 (Q): C 173.897 173.897 174.422 -0.525 RESID 101 (Q): CA 54.764 54.764 53.827 0.937 RESID 101 (Q): CB 34.185 34.185 32.766 1.419 RESID 101 (Q): H 8.600 8.600 8.293 0.307 RESID 102 (V): N 121.390 121.390 115.916 5.474 RESID 102 (V): HA 4.478 4.478 4.548 -0.070 RESID 102 (V): C 172.571 172.571 174.044 -1.473 RESID 102 (V): CA 60.239 60.239 60.453 -0.214 RESID 102 (V): CB 35.081 35.081 35.743 -0.662 RESID 102 (V): H 8.599 8.599 8.328 0.271 RESID 103 (Q): N 124.059 124.059 123.937 0.122 RESID 103 (Q): HA 5.609 5.609 5.312 0.297 RESID 103 (Q): C 174.976 174.976 175.331 -0.355 RESID 103 (Q): CA 54.219 54.219 54.737 -0.518 RESID 103 (Q): CB 33.577 33.577 30.873 2.704 RESID 103 (Q): H 8.321 8.321 8.354 -0.033 RESID 104 (K): N 123.508 123.508 126.463 -2.955 RESID 104 (K): HA 4.657 4.657 4.665 -0.008 RESID 104 (K): C 174.236 174.236 174.194 0.042 RESID 104 (K): CA 54.326 54.326 54.541 -0.215 RESID 104 (K): CB 37.702 37.702 35.512 2.190 RESID 104 (K): H 8.919 8.919 8.902 0.017 RESID 105 (V): N 121.315 121.315 120.469 0.846 RESID 105 (V): HA 5.112 5.112 4.867 0.245 RESID 105 (V): C 175.505 175.505 174.800 0.705 RESID 105 (V): CA 60.630 60.630 59.943 0.687 RESID 105 (V): CB 33.812 33.812 34.996 -1.184 RESID 105 (V): H 8.260 8.260 8.191 0.069 RESID 106 (Y): N 126.079 126.079 126.148 -0.069 RESID 106 (Y): HA 4.810 4.810 4.686 0.124 RESID 106 (Y): C 172.305 172.305 175.549 -3.244 RESID 106 (Y): CA 56.004 56.004 57.102 -1.098 RESID 106 (Y): CB 41.395 41.395 40.499 0.896 RESID 106 (Y): H 9.063 9.063 9.191 -0.128 RESID 107 (V): N 122.345 122.345 122.231 0.114 RESID 107 (V): HA 4.317 4.317 4.397 -0.080 RESID 107 (V): H 8.061 8.061 8.678 -0.617 RESID 108 (H): N 126.177 126.177 129.066 -2.889 RESID 108 (H): HA 4.519 4.519 4.881 -0.362 RESID 108 (H): C 173.558 173.558 174.092 -0.534 RESID 108 (H): CA 55.670 55.670 54.735 0.935 RESID 108 (H): CB 31.110 31.110 32.000 -0.889 RESID 108 (H): H 8.704 8.704 9.363 -0.659 RESID 109 (D): N 126.532 126.532 125.714 0.818 RESID 109 (D): HA 4.477 4.477 4.820 -0.343 RESID 109 (D): C 176.580 176.580 175.772 0.808 RESID 109 (D): CA 52.732 52.732 52.931 -0.200 RESID 109 (D): CB 41.649 41.649 43.603 -1.954 RESID 109 (D): H 8.189 8.189 8.188 0.001 RESID 110 (E): N 123.526 123.526 119.229 4.297 RESID 110 (E): HA 3.909 3.909 3.989 -0.080 RESID 110 (E): C 176.637 176.637 178.088 -1.451 RESID 110 (E): CA 57.604 57.604 59.452 -1.848 RESID 110 (E): CB 29.328 29.328 29.945 -0.617 RESID 110 (E): H 8.583 8.583 8.628 -0.045 RESID 111 (N): N 116.052 116.052 116.530 -0.478 RESID 111 (N): HA 4.560 4.560 4.533 0.027 RESID 111 (N): C 174.960 174.960 175.630 -0.670 RESID 111 (N): CA 53.556 53.556 55.097 -1.541 RESID 111 (N): CB 38.658 38.658 38.171 0.487 RESID 111 (N): H 8.381 8.381 8.700 -0.319 RESID 112 (N): N 118.383 118.383 117.584 0.799 RESID 112 (N): HA 4.599 4.599 4.800 -0.201 RESID 112 (N): C 175.021 175.021 175.636 -0.615 RESID 112 (N): CA 52.453 52.453 52.521 -0.068 RESID 112 (N): CB 38.144 38.144 38.028 0.117 RESID 112 (N): H 7.698 7.698 7.906 -0.208 RESID 113 (L): N 123.168 123.168 121.415 1.753 RESID 113 (L): HA 4.059 4.059 3.943 0.116 RESID 113 (L): C 178.231 178.231 177.442 0.789 RESID 113 (L): CA 56.547 56.547 57.888 -1.341 RESID 113 (L): CB 41.602 41.602 42.302 -0.700 RESID 113 (L): H 8.318 8.318 7.225 1.093 RESID 114 (I): N 118.587 118.587 114.840 3.747 RESID 114 (I): HA 3.987 3.987 4.166 -0.179 RESID 114 (I): C 177.277 177.277 177.983 -0.706 RESID 114 (I): CA 61.888 61.888 62.533 -0.645 RESID 114 (I): CB 38.014 38.014 38.511 -0.497 RESID 114 (I): H 7.903 7.903 7.896 0.007 RESID 115 (G): N 110.527 110.527 108.145 2.382 RESID 115 (G): C 175.309 175.309 176.197 -0.888 RESID 115 (G): CA 45.748 45.748 47.157 -1.409 RESID 115 (G): H 8.091 8.091 8.247 -0.156 RESID 116 (S): N 116.817 116.817 116.082 0.735 RESID 116 (S): HA 4.274 4.274 4.234 0.040 RESID 116 (S): C 175.338 175.338 176.533 -1.195 RESID 116 (S): CA 60.457 60.457 61.478 -1.021 RESID 116 (S): CB 63.087 63.087 63.260 -0.172 RESID 116 (S): H 8.274 8.274 8.439 -0.165 RESID 117 (D): N 121.707 121.707 120.144 1.563 RESID 117 (D): HA 4.353 4.353 4.262 0.091 RESID 117 (D): C 178.565 178.565 177.865 0.700 RESID 117 (D): CA 56.480 56.480 57.161 -0.681 RESID 117 (D): CB 40.113 40.113 40.712 -0.599 RESID 117 (D): H 8.478 8.478 7.809 0.669 RESID 118 (Q): N 120.557 120.557 117.316 3.241 RESID 118 (Q): HA 4.009 4.009 4.214 -0.205 RESID 118 (Q): C 176.125 176.125 177.735 -1.610 RESID 118 (Q): CA 58.435 58.435 57.368 1.067 RESID 118 (Q): CB 28.016 28.016 28.680 -0.664 RESID 118 (Q): H 8.000 8.000 7.732 0.268 RESID 119 (E): N 121.093 121.093 119.514 1.579 RESID 119 (E): HA 3.887 3.887 4.288 -0.401 RESID 119 (E): C 178.526 178.526 178.741 -0.215 RESID 119 (E): CA 59.168 59.168 58.147 1.021 RESID 119 (E): CB 29.598 29.598 29.831 -0.233 RESID 119 (E): H 8.154 8.154 8.107 0.047 RESID 120 (A): N 121.017 121.017 122.258 -1.241 RESID 120 (A): HA 3.588 3.588 4.065 -0.477 RESID 120 (A): C 179.194 179.194 178.434 0.760 RESID 120 (A): CA 54.712 54.712 54.885 -0.173 RESID 120 (A): CB 17.532 17.532 18.066 -0.534 RESID 120 (A): H 8.022 8.022 7.819 0.203 RESID 121 (A): N 119.511 119.511 117.929 1.582 RESID 121 (A): HA 3.849 3.849 4.033 -0.184 RESID 121 (A): C 176.545 176.545 179.556 -3.011 RESID 121 (A): CA 54.999 54.999 54.254 0.745 RESID 121 (A): CB 17.817 17.817 18.513 -0.696 RESID 121 (A): H 7.716 7.716 7.909 -0.193 RESID 122 (Q): N 119.148 119.148 118.636 0.512 RESID 122 (Q): HA 3.973 3.973 4.076 -0.103 RESID 122 (Q): CA 58.553 58.553 58.455 0.098 RESID 122 (Q): CB 27.701 27.701 28.537 -0.836 RESID 122 (Q): H 7.938 7.938 7.835 0.103 RESID 123 (L): N 121.146 121.146 119.780 1.366 RESID 123 (L): HA 3.956 3.956 4.050 -0.094 RESID 123 (L): C 179.344 179.344 178.645 0.699 RESID 123 (L): CA 57.763 57.763 57.516 0.247 RESID 123 (L): CB 41.695 41.695 40.642 1.053 RESID 123 (L): H 7.900 7.900 7.830 0.070 RESID 124 (R): N 117.698 117.698 118.648 -0.950 RESID 124 (R): HA 3.876 3.876 3.875 0.001 RESID 124 (R): C 179.699 179.699 178.518 1.181 RESID 124 (R): CA 59.587 59.587 59.589 -0.002 RESID 124 (R): CB 29.571 29.571 29.696 -0.125 RESID 124 (R): H 8.194 8.194 7.784 0.410 RESID 125 (S): N 115.296 115.296 113.874 1.422 RESID 125 (S): HA 4.055 4.055 4.252 -0.197 RESID 125 (S): C 179.710 179.710 176.836 2.874 RESID 125 (S): CA 59.360 59.360 61.560 -2.200 RESID 125 (S): CB 62.382 62.382 62.823 -0.441 RESID 125 (S): H 7.784 7.784 7.826 -0.042 RESID 126 (E): N 123.239 123.239 120.670 2.569 RESID 126 (E): HA 3.890 3.890 4.210 -0.320 RESID 126 (E): H 7.961 7.961 7.978 -0.017 RESID 127 (M): N 118.440 118.440 119.468 -1.028 RESID 127 (M): HA 3.891 3.891 4.321 -0.430 RESID 127 (M): H 8.409 8.409 8.151 0.258 RESID 129 (R): N 118.026 118.026 118.174 -0.148 RESID 129 (R): HA 3.848 3.848 4.113 -0.265 RESID 129 (R): H 7.579 7.579 8.012 -0.433 RESID 130 (D): N 120.072 120.072 120.961 -0.889 RESID 130 (D): HA 4.262 4.262 4.377 -0.115 RESID 130 (D): CA 57.362 57.362 57.508 -0.146 RESID 130 (D): CB 41.111 41.111 40.666 0.445 RESID 130 (D): H 7.946 7.946 7.516 0.430 RESID 131 (L): N 120.408 120.408 119.473 0.935 RESID 131 (L): HA 3.839 3.839 3.988 -0.149 RESID 131 (L): H 8.212 8.212 7.440 0.772 RESID 132 (I): N 118.499 118.499 117.705 0.794 RESID 132 (I): HA 3.440 3.440 3.715 -0.275 RESID 132 (I): CA 64.309 64.309 63.721 0.588 RESID 132 (I): CB 36.324 36.324 36.324 -0.000 RESID 132 (I): H 8.183 8.183 7.425 0.758 RESID 133 (Q): N 121.151 121.151 119.216 1.935 RESID 133 (Q): HA 3.900 3.900 4.010 -0.110 RESID 133 (Q): CA 59.285 59.285 58.937 0.348 RESID 133 (Q): CB 27.720 27.720 28.109 -0.389 RESID 133 (Q): H 8.224 8.224 8.131 0.093 RESID 134 (Q): N 118.656 118.656 117.769 0.887 RESID 134 (Q): HA 3.898 3.898 4.165 -0.267 RESID 134 (Q): CA 59.616 59.616 57.857 1.759 RESID 134 (Q): CB 29.344 29.344 28.994 0.350 RESID 134 (Q): H 8.377 8.377 7.740 0.637 RESID 135 (L): N 120.442 120.442 122.077 -1.635 RESID 135 (L): HA 3.623 3.623 3.952 -0.329 RESID 135 (L): C 178.231 178.231 178.721 -0.490 RESID 135 (L): CA 58.204 58.204 57.995 0.209 RESID 135 (L): CB 41.891 41.891 42.008 -0.117 RESID 135 (L): H 8.327 8.327 8.405 -0.078 RESID 136 (S): N 113.641 113.641 115.489 -1.848 RESID 136 (S): HA 3.840 3.840 3.962 -0.122 RESID 136 (S): CA 62.681 62.681 61.547 1.134 RESID 136 (S): CB 62.853 62.853 62.502 0.351 RESID 136 (S): H 8.411 8.411 8.187 0.224 RESID 137 (M): N 118.314 118.314 121.138 -2.824 RESID 137 (M): HA 3.962 3.962 4.120 -0.158 RESID 137 (M): C 179.626 179.626 178.710 0.916 RESID 137 (M): CA 58.585 58.585 58.720 -0.135 RESID 137 (M): CB 32.167 32.167 32.210 -0.043 RESID 137 (M): H 8.069 8.069 7.594 0.475 RESID 138 (R): N 118.991 118.991 119.510 -0.519 RESID 138 (R): HA 3.946 3.946 4.128 -0.182 RESID 138 (R): C 179.878 179.878 179.126 0.752 RESID 138 (R): CA 58.280 58.280 58.769 -0.489 RESID 138 (R): CB 28.946 28.946 29.409 -0.463 RESID 138 (R): H 7.798 7.798 7.684 0.114 RESID 139 (L): N 118.356 118.356 118.778 -0.422 RESID 139 (L): HA 3.910 3.910 4.035 -0.125 RESID 139 (L): C 178.953 178.953 179.170 -0.217 RESID 139 (L): CA 56.982 56.982 56.944 0.038 RESID 139 (L): CB 41.620 41.620 41.318 0.302 RESID 139 (L): H 7.844 7.844 7.915 -0.071 RESID 140 (Q): N 118.057 118.057 117.572 0.485 RESID 140 (Q): HA 3.336 3.336 4.346 -1.010 RESID 140 (Q): C 175.613 175.613 176.659 -1.046 RESID 140 (Q): CA 58.180 58.180 57.338 0.842 RESID 140 (Q): CB 28.471 28.471 29.137 -0.666 RESID 140 (Q): H 7.957 7.957 7.728 0.229 RESID 141 (A): N 116.954 116.954 120.436 -3.482 RESID 141 (A): HA 4.142 4.142 4.497 -0.355 RESID 141 (A): C 177.784 177.784 176.952 0.832 RESID 141 (A): CA 51.959 51.959 51.478 0.481 RESID 141 (A): CB 19.007 19.007 19.205 -0.198 RESID 141 (A): H 6.866 6.866 7.464 -0.598 RESID 142 (L): N 117.770 117.770 121.366 -3.596 RESID 142 (L): HA 4.513 4.513 4.671 -0.158 RESID 142 (L): C 176.673 176.673 176.214 0.459 RESID 142 (L): CA 54.505 54.505 53.968 0.537 RESID 142 (L): CB 43.211 43.211 43.635 -0.424 RESID 142 (L): H 6.987 6.987 7.314 -0.327 RESID 143 (T): N 109.535 109.535 113.305 -3.770 RESID 143 (T): HA 4.781 4.781 4.843 -0.062 RESID 143 (T): C 173.488 173.488 173.913 -0.425 RESID 143 (T): CA 57.731 57.731 58.385 -0.654 RESID 143 (T): CB 69.561 69.561 69.793 -0.232 RESID 143 (T): H 7.460 7.460 8.153 -0.693 RESID 144 (P): HA 3.980 3.980 4.068 -0.088 RESID 144 (P): CA 65.546 65.546 65.497 0.049 RESID 144 (P): CB 31.597 31.597 31.495 0.102 RESID 145 (A): N 117.211 117.211 120.651 -3.440 RESID 145 (A): HA 4.056 4.056 4.043 0.013 RESID 145 (A): CA 55.023 55.023 55.232 -0.209 RESID 145 (A): CB 18.087 18.087 18.191 -0.104 RESID 145 (A): H 7.993 7.993 8.362 -0.369 RESID 146 (Q): N 118.478 118.478 117.672 0.806 RESID 146 (Q): HA 3.963 3.963 4.031 -0.068 RESID 146 (Q): C 179.928 179.928 178.711 1.217 RESID 146 (Q): CA 58.349 58.349 58.687 -0.338 RESID 146 (Q): CB 28.591 28.591 28.447 0.144 RESID 146 (Q): H 7.718 7.718 7.658 0.060 RESID 147 (L): N 121.575 121.575 120.465 1.110 RESID 147 (L): HA 3.808 3.808 3.931 -0.123 RESID 147 (L): C 178.060 178.060 178.828 -0.768 RESID 147 (L): CA 57.753 57.753 57.571 0.182 RESID 147 (L): CB 40.179 40.179 41.274 -1.095 RESID 147 (L): H 7.731 7.731 7.501 0.230 RESID 148 (D): N 120.271 120.271 119.791 0.480 RESID 148 (D): HA 4.438 4.438 4.404 0.034 RESID 148 (D): C 179.343 179.343 178.287 1.056 RESID 148 (D): CA 57.107 57.107 57.966 -0.859 RESID 148 (D): CB 40.248 40.248 41.184 -0.936 RESID 148 (D): H 8.679 8.679 8.528 0.151 RESID 149 (E): N 120.247 120.247 119.310 0.937 RESID 149 (E): HA 4.112 4.112 3.959 0.153 RESID 149 (E): C 178.408 178.408 178.894 -0.486 RESID 149 (E): CA 58.770 58.770 59.242 -0.472 RESID 149 (E): CB 28.795 28.795 29.187 -0.392 RESID 149 (E): H 7.736 7.736 8.432 -0.696 RESID 150 (A): N 121.954 121.954 122.360 -0.406 RESID 150 (A): HA 4.140 4.140 3.941 0.199 RESID 150 (A): C 180.839 180.839 179.799 1.040 RESID 150 (A): CA 54.787 54.787 55.257 -0.470 RESID 150 (A): CB 17.769 17.769 18.329 -0.560 RESID 150 (A): H 7.992 7.992 8.038 -0.046 RESID 151 (Q): N 121.355 121.355 119.054 2.301 RESID 151 (Q): HA 3.823 3.823 4.048 -0.225 RESID 151 (Q): C 177.510 177.510 178.212 -0.702 RESID 151 (Q): CA 59.430 59.430 58.600 0.830 RESID 151 (Q): CB 27.940 27.940 28.469 -0.529 RESID 151 (Q): H 8.782 8.782 8.040 0.742 RESID 152 (R): N 119.576 119.576 120.120 -0.544 RESID 152 (R): HA 4.020 4.020 4.330 -0.310 RESID 152 (R): C 180.673 180.673 179.123 1.550 RESID 152 (R): CA 59.722 59.722 58.801 0.921 RESID 152 (R): CB 30.129 30.129 29.758 0.371 RESID 152 (R): H 8.014 8.014 8.022 -0.008 RESID 153 (Q): N 118.474 118.474 118.566 -0.092 RESID 153 (Q): HA 4.013 4.013 4.079 -0.066 RESID 153 (Q): C 178.810 178.810 178.017 0.793 RESID 153 (Q): CA 58.647 58.647 58.879 -0.232 RESID 153 (Q): CB 27.841 27.841 28.148 -0.307 RESID 153 (Q): H 8.281 8.281 8.544 -0.263 RESID 154 (A): N 123.366 123.366 123.222 0.144 RESID 154 (A): HA 4.148 4.148 4.079 0.069 RESID 154 (A): C 181.219 181.219 179.773 1.446 RESID 154 (A): CA 54.938 54.938 54.850 0.088 RESID 154 (A): CB 18.474 18.474 17.839 0.635 RESID 154 (A): H 8.379 8.379 7.490 0.889 RESID 155 (E): N 119.814 119.814 119.346 0.468 RESID 155 (E): HA 3.852 3.852 3.905 -0.053 RESID 155 (E): C 181.624 181.624 179.071 2.553 RESID 155 (E): CA 59.224 59.224 59.535 -0.311 RESID 155 (E): CB 29.183 29.183 29.581 -0.398 RESID 155 (E): H 8.593 8.593 8.425 0.168 RESID 156 (A): N 121.979 121.979 122.291 -0.312 RESID 156 (A): HA 4.066 4.066 4.019 0.047 RESID 156 (A): C 180.926 180.926 179.808 1.118 RESID 156 (A): CA 54.703 54.703 55.368 -0.666 RESID 156 (A): CB 17.610 17.610 18.257 -0.647 RESID 156 (A): H 7.786 7.786 8.158 -0.372 RESID 157 (K): N 119.944 119.944 118.844 1.100 RESID 157 (K): HA 4.010 4.010 4.017 -0.007 RESID 157 (K): C 178.564 178.564 179.005 -0.441 RESID 157 (K): CA 58.684 58.684 58.840 -0.156 RESID 157 (K): CB 31.471 31.471 32.198 -0.727 RESID 157 (K): H 7.907 7.907 7.980 -0.073 RESID 158 (A): N 121.041 121.041 121.591 -0.550 RESID 158 (A): HA 4.091 4.091 4.113 -0.022 RESID 158 (A): CA 54.712 54.712 55.108 -0.396 RESID 158 (A): CB 17.795 17.795 18.419 -0.624 RESID 158 (A): H 7.849 7.849 8.428 -0.579 RESID 159 (K): N 118.733 118.733 118.959 -0.226 RESID 159 (K): HA 4.006 4.006 4.140 -0.134 RESID 159 (K): CA 58.720 58.720 58.616 0.104 RESID 159 (K): CB 32.568 32.568 32.629 -0.061 RESID 159 (K): H 7.886 7.886 8.066 -0.180 RESID 160 (A): N 121.395 121.395 122.679 -1.284 RESID 160 (A): HA 4.103 4.103 4.064 0.039 RESID 160 (A): CA 54.342 54.342 55.101 -0.759 RESID 160 (A): CB 17.929 17.929 18.217 -0.288 RESID 160 (A): H 7.723 7.723 8.350 -0.627 RESID 161 (E): N 118.001 118.001 118.320 -0.319 RESID 161 (E): HA 3.996 3.996 3.974 0.022 RESID 161 (E): CA 58.087 58.087 59.305 -1.218 RESID 161 (E): CB 29.453 29.453 29.459 -0.006 RESID 161 (E): H 8.066 8.066 8.002 0.064 RESID 162 (A): N 121.483 121.483 122.051 -0.568 RESID 162 (A): HA 4.103 4.103 4.168 -0.065 RESID 162 (A): C 180.513 180.513 179.272 1.241 RESID 162 (A): CA 53.743 53.743 54.575 -0.832 RESID 162 (A): CB 18.250 18.250 18.203 0.047 RESID 162 (A): H 7.719 7.719 7.380 0.339 RESID 163 (E): N 117.589 117.589 118.200 -0.611 RESID 163 (E): HA 4.027 4.027 4.115 -0.088 RESID 163 (E): C 174.054 174.054 178.267 -4.213 RESID 163 (E): CA 57.185 57.185 58.057 -0.872 RESID 163 (E): CB 29.586 29.586 29.881 -0.295 RESID 163 (E): H 7.889 7.889 8.014 -0.125 RESID 164 (A): N 121.791 121.791 121.621 0.170 RESID 164 (A): HA 4.162 4.162 4.141 0.021 RESID 164 (A): C 176.384 176.384 178.131 -1.747 RESID 164 (A): CA 52.656 52.656 53.891 -1.235 RESID 164 (A): CB 18.655 18.655 19.380 -0.725 RESID 164 (A): H 7.586 7.586 7.766 -0.180 RESID 165 (L): N 119.834 119.834 120.714 -0.880 RESID 165 (L): HA 4.221 4.221 4.249 -0.028 RESID 165 (L): C 179.010 179.010 176.382 2.628 RESID 165 (L): CA 54.951 54.951 55.441 -0.489 RESID 165 (L): CB 41.906 41.906 41.634 0.272 RESID 165 (L): H 7.675 7.675 7.699 -0.024 N HA C CA CB H RESID 3 (S): -4.846 -0.537 ----- -0.125 -0.257 -0.375 RESID 4 (G): -1.433 ----- 0.650 -0.044 ----- 0.523 RESID 5 (F): 0.354 -0.368 0.307 0.655 -2.250 -0.118 RESID 6 (Q): -1.748 -0.455 0.417 0.380 -0.437 -0.250 RESID 7 (L): 5.424 -0.616 0.619 0.683 -0.709 -0.265 RESID 8 (R): 2.518 -0.627 1.387 0.323 -1.123 -0.792 RESID 9 (G): 1.442 ----- 0.784 0.295 ----- -0.038 RESID 10 (L): -1.583 -0.264 0.611 0.044 0.752 -0.097 RESID 11 (G): -3.176 ----- -0.333 0.530 ----- -0.300 RESID 12 (D): -0.264 -0.066 0.890 -0.311 -0.481 0.228 RESID 13 (A): -3.784 -0.490 0.838 1.027 -2.309 -0.356 RESID 14 (Q): -1.143 -0.441 0.857 -0.028 0.326 -0.221 RESID 15 (F): 1.003 -0.269 -0.831 0.652 -0.251 -0.051 RESID 16 (A): 0.074 -0.075 0.961 -0.660 0.523 -0.213 RESID 17 (L): -0.124 -0.301 -1.771 0.028 -0.388 -0.340 RESID 18 (K): 1.788 -0.128 1.482 -0.689 -0.994 -0.051 RESID 19 (E): -2.942 -0.168 -0.632 -0.752 0.544 -0.125 RESID 20 (I): -3.694 -0.369 -2.139 -0.378 -0.370 0.263 RESID 21 (D): -3.047 -0.252 0.721 -0.034 -0.921 -0.581 RESID 22 (V): -1.764 0.652 -1.470 -1.363 2.243 -0.883 RESID 23 (S): -3.080 -0.371 1.172 0.033 -1.475 -0.330 RESID 24 (A): ----- -0.068 ----- 0.180 0.755 0.113 RESID 25 (R): -1.519 -0.308 ----- ----- ----- -0.875 RESID 27 (A): ----- 0.310 ----- -0.870 1.240 -0.689 RESID 28 (Y): 5.433 -0.277 ----- -0.500 -1.553 0.575 RESID 29 (G): 12.121 ----- ----- -4.449 ----- -0.150 RESID 30 (P): ----- -0.184 ----- 0.339 -0.824 ----- RESID 31 (T): 1.337 -0.338 ----- -0.055 -0.840 -0.066 RESID 32 (V): ----- -0.551 ----- 1.115 -0.596 ----- RESID 33 (R): -1.312 ----- ----- ----- ----- 0.363 RESID 35 (L): 0.681 0.035 ----- -0.543 0.557 -0.062 RESID 36 (K): -0.298 -0.199 -1.542 1.384 -0.023 0.756 RESID 37 (E): -1.800 -0.106 -0.093 -0.367 -0.136 0.083 RESID 38 (T): -2.059 -0.032 0.331 -0.290 -0.173 -0.522 RESID 39 (L): 1.231 -0.209 0.985 0.085 -0.995 -0.472 RESID 40 (E): 0.279 0.030 -2.052 ----- ----- 0.076 RESID 41 (N): 0.676 -0.190 0.332 0.168 -0.339 -0.193 RESID 42 (S): 0.238 -0.134 -0.838 0.784 0.495 0.115 RESID 43 (G): -1.087 ----- -0.798 -0.012 ----- -0.019 RESID 44 (V): 0.757 -0.205 -0.695 -1.551 0.095 0.226 RESID 45 (K): 0.011 -0.324 0.825 0.420 -1.403 -0.368 RESID 46 (V): 3.133 0.097 1.391 -0.037 -2.917 -0.047 RESID 47 (T): 1.281 -0.001 -1.509 -1.021 -1.960 0.239 RESID 48 (S): 4.016 -0.542 ----- -0.313 -0.599 -0.073 RESID 49 (N): -1.639 -0.151 ----- 0.031 -0.668 -0.049 RESID 50 (A): 0.016 -0.156 -1.004 -0.038 -0.403 -0.551 RESID 51 (P): ----- -0.124 ----- -0.631 -0.761 ----- RESID 52 (Y): -3.677 -0.005 -0.413 -0.678 -0.559 -1.018 RESID 53 (H): -1.975 0.009 -0.482 -1.464 -3.320 -0.320 RESID 54 (L): 0.552 -0.227 -0.923 1.392 -0.443 0.993 RESID 55 (V): 3.670 -0.769 1.769 0.939 0.205 0.405 RESID 56 (L): -1.864 -0.458 -1.922 -0.736 -2.400 0.485 RESID 57 (V): 1.545 -0.419 0.192 1.181 0.301 -0.510 RESID 58 (R): 0.803 -0.076 -0.111 1.857 0.763 0.087 RESID 59 (E): 2.232 -0.493 -0.499 -0.517 0.221 -0.555 RESID 60 (D): -3.372 0.073 -0.175 -0.338 1.342 -0.376 RESID 61 (N): 3.637 0.396 ----- 0.350 1.884 0.006 RESID 62 (Q): -3.007 0.847 0.493 ----- ----- -0.335 RESID 63 (Q): -1.901 0.028 -1.644 0.413 0.745 -0.045 RESID 64 (R): -2.435 0.057 0.635 ----- ----- 0.167 RESID 65 (T): 3.718 -0.339 -1.154 1.194 -0.441 0.380 RESID 66 (V): 2.532 -0.243 -0.362 0.234 1.295 0.401 RESID 67 (S): 2.153 0.332 0.022 -2.074 0.660 0.171 RESID 68 (Y): 0.343 0.106 0.186 -0.147 0.024 -0.309 RESID 69 (T): -8.856 0.168 1.304 -0.624 2.400 0.124 RESID 70 (G): -4.404 ----- 0.972 0.654 ----- 0.045 RESID 71 (S): -1.489 -0.307 -0.091 -0.455 -0.503 -0.662 RESID 72 (A): 1.153 -0.302 0.460 0.759 -0.647 0.504 RESID 73 (R): -0.292 -0.289 -0.611 1.440 0.597 -0.477 RESID 74 (G): -0.084 ----- -0.571 ----- ----- 0.506 RESID 75 (A): 0.586 0.177 ----- -0.467 2.258 -0.357 RESID 76 (E): -1.604 -0.076 -0.468 ----- ----- -0.250 RESID 77 (F): 4.800 -0.027 -1.452 -1.248 0.012 0.553 RESID 78 (E): -0.306 -0.374 1.030 -0.284 -0.670 0.271 RESID 79 (L): 4.144 -0.543 0.202 0.535 -1.768 0.284 RESID 80 (T): -6.133 -0.125 0.400 0.227 0.101 -0.149 RESID 81 (N): 0.887 0.112 -0.750 -0.992 0.123 -0.270 RESID 82 (T): -1.424 0.110 1.216 -0.964 0.893 -0.327 RESID 83 (I): -5.307 0.150 0.235 0.776 2.964 -0.083 RESID 84 (N): 0.360 0.211 -0.536 0.497 -0.084 -0.028 RESID 85 (Y): 1.451 0.214 -1.015 -0.489 0.343 -0.050 RESID 86 (E): -0.891 0.081 0.869 -0.244 -1.287 0.072 RESID 87 (I): -4.519 0.147 -0.009 0.953 0.210 -0.461 RESID 88 (V): 1.502 -0.117 0.291 -0.275 2.324 0.739 RESID 89 (G): -1.375 ----- 0.073 -0.631 ----- 0.148 RESID 90 (A): 3.931 -0.270 1.959 1.429 -2.039 0.190 RESID 91 (N): -1.989 -0.238 -0.542 0.033 0.190 -0.061 RESID 92 (D): -3.030 -0.368 -0.015 0.352 -0.926 -0.180 RESID 93 (L): -2.268 -0.375 0.082 -0.296 -1.502 -0.515 RESID 94 (V): 0.552 -0.508 0.732 0.872 -1.157 0.090 RESID 95 (L): -2.484 -0.264 0.601 -0.585 -0.720 0.208 RESID 96 (M): 1.128 -0.266 -0.256 -0.044 0.158 -0.079 RESID 97 (S): -0.618 -0.087 -0.325 -0.397 -1.338 -0.128 RESID 98 (N): 1.927 -0.354 -0.035 -0.462 0.465 -0.342 RESID 99 (Q): -0.803 0.393 0.763 -0.170 0.311 1.010 RESID 100 (V): -0.970 0.087 -0.494 -0.632 -0.502 -0.067 RESID 101 (Q): 0.754 -0.182 -0.525 0.937 1.419 0.307 RESID 102 (V): 5.474 -0.070 -1.473 -0.214 -0.662 0.271 RESID 103 (Q): 0.122 0.297 -0.355 -0.518 2.704 -0.033 RESID 104 (K): -2.955 -0.008 0.042 -0.215 2.190 0.017 RESID 105 (V): 0.846 0.245 0.705 0.687 -1.184 0.069 RESID 106 (Y): -0.069 0.124 -3.244 -1.098 0.896 -0.128 RESID 107 (V): 0.114 -0.080 ----- ----- ----- -0.617 RESID 108 (H): -2.889 -0.362 -0.534 0.935 -0.889 -0.659 RESID 109 (D): 0.818 -0.343 0.808 -0.200 -1.954 0.001 RESID 110 (E): 4.297 -0.080 -1.451 -1.848 -0.617 -0.045 RESID 111 (N): -0.478 0.027 -0.670 -1.541 0.487 -0.319 RESID 112 (N): 0.799 -0.201 -0.615 -0.068 0.117 -0.208 RESID 113 (L): 1.753 0.116 0.789 -1.341 -0.700 1.093 RESID 114 (I): 3.747 -0.179 -0.706 -0.645 -0.497 0.007 RESID 115 (G): 2.382 ----- -0.888 -1.409 ----- -0.156 RESID 116 (S): 0.735 0.040 -1.195 -1.021 -0.172 -0.165 RESID 117 (D): 1.563 0.091 0.700 -0.681 -0.599 0.669 RESID 118 (Q): 3.241 -0.205 -1.610 1.067 -0.664 0.268 RESID 119 (E): 1.579 -0.401 -0.215 1.021 -0.233 0.047 RESID 120 (A): -1.241 -0.477 0.760 -0.173 -0.534 0.203 RESID 121 (A): 1.582 -0.184 -3.011 0.745 -0.696 -0.193 RESID 122 (Q): 0.512 -0.103 ----- 0.098 -0.836 0.103 RESID 123 (L): 1.366 -0.094 0.699 0.247 1.053 0.070 RESID 124 (R): -0.950 0.001 1.181 -0.002 -0.125 0.410 RESID 125 (S): 1.422 -0.197 2.874 -2.200 -0.441 -0.042 RESID 126 (E): 2.569 -0.320 ----- ----- ----- -0.017 RESID 127 (M): -1.028 -0.430 ----- ----- ----- 0.258 RESID 129 (R): -0.148 -0.265 ----- ----- ----- -0.433 RESID 130 (D): -0.889 -0.115 ----- -0.146 0.445 0.430 RESID 131 (L): 0.935 -0.149 ----- ----- ----- 0.772 RESID 132 (I): 0.794 -0.275 ----- 0.588 -0.000 0.758 RESID 133 (Q): 1.935 -0.110 ----- 0.348 -0.389 0.093 RESID 134 (Q): 0.887 -0.267 ----- 1.759 0.350 0.637 RESID 135 (L): -1.635 -0.329 -0.490 0.209 -0.117 -0.078 RESID 136 (S): -1.848 -0.122 ----- 1.134 0.351 0.224 RESID 137 (M): -2.824 -0.158 0.916 -0.135 -0.043 0.475 RESID 138 (R): -0.519 -0.182 0.752 -0.489 -0.463 0.114 RESID 139 (L): -0.422 -0.125 -0.217 0.038 0.302 -0.071 RESID 140 (Q): 0.485 -1.010 -1.046 0.842 -0.666 0.229 RESID 141 (A): -3.482 -0.355 0.832 0.481 -0.198 -0.598 RESID 142 (L): -3.596 -0.158 0.459 0.537 -0.424 -0.327 RESID 143 (T): -3.770 -0.062 -0.425 -0.654 -0.232 -0.693 RESID 144 (P): ----- -0.088 ----- 0.049 0.102 ----- RESID 145 (A): -3.440 0.013 ----- -0.209 -0.104 -0.369 RESID 146 (Q): 0.806 -0.068 1.217 -0.338 0.144 0.060 RESID 147 (L): 1.110 -0.123 -0.768 0.182 -1.095 0.230 RESID 148 (D): 0.480 0.034 1.056 -0.859 -0.936 0.151 RESID 149 (E): 0.937 0.153 -0.486 -0.472 -0.392 -0.696 RESID 150 (A): -0.406 0.199 1.040 -0.470 -0.560 -0.046 RESID 151 (Q): 2.301 -0.225 -0.702 0.830 -0.529 0.742 RESID 152 (R): -0.544 -0.310 1.550 0.921 0.371 -0.008 RESID 153 (Q): -0.092 -0.066 0.793 -0.232 -0.307 -0.263 RESID 154 (A): 0.144 0.069 1.446 0.088 0.635 0.889 RESID 155 (E): 0.468 -0.053 2.553 -0.311 -0.398 0.168 RESID 156 (A): -0.312 0.047 1.118 -0.666 -0.647 -0.372 RESID 157 (K): 1.100 -0.007 -0.441 -0.156 -0.727 -0.073 RESID 158 (A): -0.550 -0.022 ----- -0.396 -0.624 -0.579 RESID 159 (K): -0.226 -0.134 ----- 0.104 -0.061 -0.180 RESID 160 (A): -1.284 0.039 ----- -0.759 -0.288 -0.627 RESID 161 (E): -0.319 0.022 ----- -1.218 -0.006 0.064 RESID 162 (A): -0.568 -0.065 1.241 -0.832 0.047 0.339 RESID 163 (E): -0.611 -0.088 -4.213 -0.872 -0.295 -0.125 RESID 164 (A): 0.170 0.021 -1.747 -1.235 -0.725 -0.180 RESID 165 (L): -0.880 -0.028 2.628 -0.489 0.272 -0.024 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 154 Average Difference: 0.076 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 169 Average Difference: 0.129 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 127 Average Difference: 0.011 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 149 Average Difference: 0.102 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 141 Average Difference: 0.194 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 156 Average Difference: 0.027 +/- 0.395 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.682 -0.372 RESID 2 (T): CA 61.706 61.706 62.010 -0.304 RESID 2 (T): CB 69.609 69.609 69.546 0.063 RESID 3 (S): N 118.064 118.064 120.127 -2.063 RESID 3 (S): HA 4.359 4.359 4.852 -0.493 RESID 3 (S): CA 58.304 58.304 57.926 0.378 RESID 3 (S): CB 63.690 63.690 64.215 -0.525 RESID 3 (S): H 8.353 8.353 8.669 -0.316 RESID 4 (G): N 110.234 110.234 111.954 -1.720 RESID 4 (G): C 173.807 173.807 172.575 1.232 RESID 4 (G): CA 45.102 45.102 45.034 0.068 RESID 4 (G): H 8.297 8.297 8.588 -0.291 RESID 5 (F): N 119.802 119.802 117.469 2.333 RESID 5 (F): HA 4.455 4.455 5.000 -0.545 RESID 5 (F): C 175.572 175.572 173.998 1.574 RESID 5 (F): CA 57.673 57.673 56.188 1.485 RESID 5 (F): CB 39.368 39.368 40.465 -1.097 RESID 5 (F): H 8.001 8.001 7.562 0.439 RESID 6 (Q): N 121.797 121.797 121.792 0.005 RESID 6 (Q): HA 4.152 4.152 4.983 -0.831 RESID 6 (Q): C 175.394 175.394 174.204 1.190 RESID 6 (Q): CA 55.373 55.373 54.955 0.418 RESID 6 (Q): CB 29.344 29.344 32.509 -3.165 RESID 6 (Q): H 8.126 8.126 8.916 -0.790 RESID 7 (L): N 123.090 123.090 123.457 -0.367 RESID 7 (L): HA 4.173 4.173 4.932 -0.759 RESID 7 (L): C 177.178 177.178 176.507 0.671 RESID 7 (L): CA 54.949 54.949 53.854 1.095 RESID 7 (L): CB 42.091 42.091 43.044 -0.953 RESID 7 (L): H 8.069 8.069 8.539 -0.470 RESID 8 (R): N 121.287 121.287 120.574 0.713 RESID 8 (R): HA 4.212 4.212 4.667 -0.455 RESID 8 (R): C 176.619 176.619 176.097 0.522 RESID 8 (R): CA 55.897 55.897 55.302 0.595 RESID 8 (R): CB 30.661 30.661 31.154 -0.493 RESID 8 (R): H 8.186 8.186 8.477 -0.291 RESID 9 (G): N 109.515 109.515 109.904 -0.389 RESID 9 (G): C 174.132 174.132 174.367 -0.235 RESID 9 (G): CA 45.028 45.028 44.737 0.291 RESID 9 (G): H 8.300 8.300 8.633 -0.333 RESID 10 (L): N 121.183 121.183 122.367 -1.184 RESID 10 (L): HA 4.198 4.198 4.599 -0.401 RESID 10 (L): C 178.097 178.097 176.297 1.800 RESID 10 (L): CA 55.038 55.038 54.970 0.068 RESID 10 (L): CB 42.136 42.136 43.197 -1.060 RESID 10 (L): H 8.073 8.073 7.627 0.446 RESID 11 (G): N 108.847 108.847 113.616 -4.769 RESID 11 (G): C 174.052 174.052 173.155 0.897 RESID 11 (G): CA 45.232 45.232 45.377 -0.145 RESID 11 (G): H 8.336 8.336 8.402 -0.066 RESID 12 (D): N 120.222 120.222 122.184 -1.962 RESID 12 (D): HA 4.468 4.468 4.749 -0.281 RESID 12 (D): C 176.006 176.006 175.372 0.634 RESID 12 (D): CA 54.242 54.242 53.593 0.649 RESID 12 (D): CB 41.060 41.060 40.711 0.349 RESID 12 (D): H 8.022 8.022 8.237 -0.215 RESID 13 (A): N 123.447 123.447 128.646 -5.199 RESID 13 (A): HA 4.162 4.162 4.608 -0.446 RESID 13 (A): C 177.090 177.090 175.849 1.241 RESID 13 (A): CA 52.277 52.277 52.343 -0.066 RESID 13 (A): CB 19.080 19.080 20.967 -1.887 RESID 13 (A): H 7.995 7.995 7.781 0.214 RESID 14 (Q): N 118.303 118.303 120.541 -2.238 RESID 14 (Q): HA 4.168 4.168 4.549 -0.381 RESID 14 (Q): C 175.612 175.612 174.090 1.522 RESID 14 (Q): CA 55.507 55.507 55.379 0.128 RESID 14 (Q): CB 29.694 29.694 28.048 1.646 RESID 14 (Q): H 8.059 8.059 8.117 -0.058 RESID 15 (F): N 120.772 120.772 123.036 -2.264 RESID 15 (F): HA 4.478 4.478 4.800 -0.322 RESID 15 (F): C 175.191 175.191 175.688 -0.497 RESID 15 (F): CA 57.533 57.533 56.688 0.845 RESID 15 (F): CB 39.711 39.711 41.566 -1.855 RESID 15 (F): H 8.393 8.393 8.216 0.177 RESID 16 (A): N 124.369 124.369 124.870 -0.501 RESID 16 (A): HA 4.280 4.280 4.276 0.004 RESID 16 (A): C 178.344 178.344 177.900 0.444 RESID 16 (A): CA 52.709 52.709 53.806 -1.097 RESID 16 (A): CB 19.694 19.694 19.218 0.476 RESID 16 (A): H 8.360 8.360 8.842 -0.482 RESID 17 (L): N 118.975 118.975 118.887 0.088 RESID 17 (L): HA 4.152 4.152 4.410 -0.258 RESID 17 (L): C 175.721 175.721 176.840 -1.119 RESID 17 (L): CA 54.861 54.861 54.422 0.439 RESID 17 (L): CB 42.144 42.144 39.297 2.847 RESID 17 (L): H 8.024 8.024 8.252 -0.228 RESID 18 (K): N 119.377 119.377 119.459 -0.082 RESID 18 (K): HA 4.270 4.270 4.145 0.125 RESID 18 (K): C 176.878 176.878 175.880 0.998 RESID 18 (K): CA 56.104 56.104 57.913 -1.810 RESID 18 (K): CB 33.190 33.190 32.842 0.348 RESID 18 (K): H 8.336 8.336 7.911 0.425 RESID 19 (E): N 116.692 116.692 116.101 0.591 RESID 19 (E): HA 5.536 5.536 5.608 -0.072 RESID 19 (E): C 174.309 174.309 174.552 -0.243 RESID 19 (E): CA 54.139 54.139 54.505 -0.366 RESID 19 (E): CB 33.104 33.104 33.603 -0.499 RESID 19 (E): H 7.583 7.583 7.593 -0.010 RESID 20 (I): N 118.582 118.582 121.578 -2.996 RESID 20 (I): HA 4.134 4.134 4.519 -0.385 RESID 20 (I): C 170.838 170.838 172.906 -2.068 RESID 20 (I): CA 59.802 59.802 59.736 0.066 RESID 20 (I): CB 41.892 41.892 42.733 -0.841 RESID 20 (I): H 8.576 8.576 8.324 0.252 RESID 21 (D): N 124.133 124.133 125.495 -1.362 RESID 21 (D): HA 4.911 4.911 5.143 -0.232 RESID 21 (D): C 175.743 175.743 175.104 0.639 RESID 21 (D): CA 52.395 52.395 52.233 0.163 RESID 21 (D): CB 42.369 42.369 43.357 -0.988 RESID 21 (D): H 7.474 7.474 8.014 -0.540 RESID 22 (V): N 124.603 124.603 125.987 -1.384 RESID 22 (V): HA 4.875 4.875 4.162 0.713 RESID 22 (V): C 173.856 173.856 175.031 -1.175 RESID 22 (V): CA 61.099 61.099 62.433 -1.334 RESID 22 (V): CB 33.753 33.753 31.555 2.198 RESID 22 (V): H 7.617 7.617 8.504 -0.887 RESID 23 (S): N 120.815 120.815 122.070 -1.255 RESID 23 (S): HA 4.492 4.492 4.848 -0.356 RESID 23 (S): C 173.878 173.878 172.408 1.470 RESID 23 (S): CA 56.950 56.950 55.684 1.266 RESID 23 (S): CB 65.420 65.420 65.638 -0.218 RESID 23 (S): H 8.836 8.836 8.922 -0.086 RESID 24 (A): HA 4.772 4.772 4.691 0.081 RESID 24 (A): CA 51.198 51.198 50.398 0.800 RESID 24 (A): CB 22.581 22.581 21.831 0.750 RESID 24 (A): H 8.473 8.473 8.446 0.027 RESID 25 (R): N 119.634 119.634 118.671 0.963 RESID 25 (R): HA 4.233 4.233 4.290 -0.057 RESID 25 (R): H 8.114 8.114 8.402 -0.288 RESID 27 (A): HA 4.216 4.216 4.500 -0.284 RESID 27 (A): CA 52.094 52.094 51.254 0.840 RESID 27 (A): CB 19.777 19.777 18.186 1.591 RESID 27 (A): H 7.639 7.639 7.940 -0.301 RESID 28 (Y): N 120.159 120.159 122.531 -2.372 RESID 28 (Y): HA 4.565 4.565 4.560 0.005 RESID 28 (Y): CA 56.894 56.894 59.139 -2.245 RESID 28 (Y): CB 37.977 37.977 39.790 -1.813 RESID 28 (Y): H 8.322 8.322 7.879 0.443 RESID 29 (G): N 121.412 121.412 108.012 13.400 RESID 29 (G): CA 38.585 38.585 43.830 -5.245 RESID 29 (G): H 7.987 7.987 7.820 0.167 RESID 30 (P): HA 4.130 4.130 4.236 -0.106 RESID 30 (P): CA 64.975 64.975 64.724 0.251 RESID 30 (P): CB 31.632 31.632 32.424 -0.792 RESID 31 (T): N 114.835 114.835 113.046 1.789 RESID 31 (T): HA 3.545 3.545 3.915 -0.370 RESID 31 (T): CA 66.623 66.623 66.367 0.256 RESID 31 (T): CB 67.322 67.322 68.333 -1.011 RESID 31 (T): H 7.504 7.504 8.533 -1.029 RESID 32 (V): HA 3.188 3.188 3.676 -0.488 RESID 32 (V): CA 66.662 66.662 65.169 1.493 RESID 32 (V): CB 31.100 31.100 31.691 -0.591 RESID 33 (R): N 118.871 118.871 119.674 -0.803 RESID 33 (R): H 7.705 7.705 8.008 -0.303 RESID 35 (L): N 122.452 122.452 121.466 0.986 RESID 35 (L): HA 3.913 3.913 3.956 -0.043 RESID 35 (L): CA 57.953 57.953 58.390 -0.437 RESID 35 (L): CB 41.577 41.577 41.863 -0.286 RESID 35 (L): H 8.414 8.414 8.365 0.049 RESID 36 (K): N 118.602 118.602 119.114 -0.512 RESID 36 (K): HA 3.629 3.629 3.866 -0.237 RESID 36 (K): C 177.646 177.646 178.696 -1.050 RESID 36 (K): CA 61.032 61.032 59.946 1.086 RESID 36 (K): CB 32.121 32.121 32.117 0.004 RESID 36 (K): H 8.346 8.346 7.592 0.754 RESID 37 (E): N 116.535 116.535 117.962 -1.427 RESID 37 (E): HA 3.938 3.938 4.046 -0.108 RESID 37 (E): C 178.917 178.917 179.097 -0.180 RESID 37 (E): CA 59.299 59.299 59.349 -0.050 RESID 37 (E): CB 29.525 29.525 29.655 -0.131 RESID 37 (E): H 7.882 7.882 7.710 0.172 RESID 38 (T): N 115.777 115.777 116.995 -1.218 RESID 38 (T): HA 3.885 3.885 4.055 -0.170 RESID 38 (T): C 177.078 177.078 176.585 0.493 RESID 38 (T): CA 67.083 67.083 66.333 0.750 RESID 38 (T): CB 68.602 68.602 69.007 -0.406 RESID 38 (T): H 7.840 7.840 7.852 -0.012 RESID 39 (L): N 122.781 122.781 121.659 1.122 RESID 39 (L): HA 3.608 3.608 3.806 -0.198 RESID 39 (L): C 179.367 179.367 178.459 0.908 RESID 39 (L): CA 58.165 58.165 58.173 -0.008 RESID 39 (L): CB 40.534 40.534 41.691 -1.157 RESID 39 (L): H 8.194 8.194 8.563 -0.369 RESID 40 (E): N 120.310 120.310 118.569 1.741 RESID 40 (E): HA 4.336 4.336 4.385 -0.049 RESID 40 (E): C 177.682 177.682 179.608 -1.926 RESID 40 (E): H 8.438 8.438 8.059 0.379 RESID 41 (N): N 118.529 118.529 117.604 0.925 RESID 41 (N): HA 4.474 4.474 4.603 -0.129 RESID 41 (N): C 176.560 176.560 176.678 -0.118 RESID 41 (N): CA 55.122 55.122 55.082 0.040 RESID 41 (N): CB 38.070 38.070 38.513 -0.443 RESID 41 (N): H 8.194 8.194 7.525 0.669 RESID 42 (S): N 114.049 114.049 113.257 0.792 RESID 42 (S): HA 4.528 4.528 4.541 -0.013 RESID 42 (S): C 173.557 173.557 174.616 -1.059 RESID 42 (S): CA 58.546 58.546 57.761 0.785 RESID 42 (S): CB 64.011 64.011 63.225 0.786 RESID 42 (S): H 7.498 7.498 7.616 -0.118 RESID 43 (G): N 106.802 106.802 108.937 -2.135 RESID 43 (G): C 173.686 173.686 174.119 -0.433 RESID 43 (G): CA 45.214 45.214 45.277 -0.063 RESID 43 (G): H 7.611 7.611 7.591 0.020 RESID 44 (V): N 122.979 122.979 122.377 0.602 RESID 44 (V): HA 3.568 3.568 3.895 -0.327 RESID 44 (V): C 174.252 174.252 175.041 -0.789 RESID 44 (V): CA 61.475 61.475 63.093 -1.618 RESID 44 (V): CB 32.304 32.304 32.278 0.026 RESID 44 (V): H 7.590 7.590 7.472 0.118 RESID 45 (K): N 126.342 126.342 128.075 -1.733 RESID 45 (K): HA 4.194 4.194 4.757 -0.563 RESID 45 (K): C 175.256 175.256 174.267 0.989 RESID 45 (K): CA 55.634 55.634 55.210 0.424 RESID 45 (K): CB 32.767 32.767 34.589 -1.822 RESID 45 (K): H 7.809 7.809 8.312 -0.503 RESID 46 (V): N 128.519 128.519 125.151 3.368 RESID 46 (V): HA 5.094 5.094 5.128 -0.034 RESID 46 (V): C 176.486 176.486 175.197 1.289 RESID 46 (V): CA 60.630 60.630 60.586 0.044 RESID 46 (V): CB 30.644 30.644 33.851 -3.207 RESID 46 (V): H 8.546 8.546 8.607 -0.061 RESID 47 (T): N 122.092 122.092 121.073 1.019 RESID 47 (T): HA 4.745 4.745 4.755 -0.010 RESID 47 (T): C 173.200 173.200 174.629 -1.429 RESID 47 (T): CA 58.111 58.111 59.229 -1.118 RESID 47 (T): CB 68.945 68.945 70.830 -1.885 RESID 47 (T): H 8.209 8.209 8.179 0.030 RESID 48 (S): N 121.789 121.789 117.294 4.495 RESID 48 (S): HA 4.182 4.182 4.697 -0.515 RESID 48 (S): CA 59.922 59.922 60.977 -1.055 RESID 48 (S): CB 62.687 62.687 63.502 -0.815 RESID 48 (S): H 8.488 8.488 8.528 -0.040 RESID 49 (N): N 117.861 117.861 119.154 -1.293 RESID 49 (N): HA 4.619 4.619 4.820 -0.201 RESID 49 (N): CA 52.669 52.669 52.127 0.542 RESID 49 (N): CB 38.134 38.134 38.916 -0.782 RESID 49 (N): H 7.971 7.971 7.747 0.224 RESID 50 (A): N 122.951 122.951 121.494 1.457 RESID 50 (A): HA 4.150 4.150 4.243 -0.093 RESID 50 (A): C 175.233 175.233 177.066 -1.833 RESID 50 (A): CA 50.398 50.398 50.539 -0.141 RESID 50 (A): CB 18.450 18.450 18.166 0.284 RESID 50 (A): H 6.921 6.921 7.941 -1.020 RESID 51 (P): HA 4.028 4.028 4.159 -0.131 RESID 51 (P): CA 63.151 63.151 64.250 -1.099 RESID 51 (P): CB 31.212 31.212 32.125 -0.913 RESID 52 (Y): N 112.004 112.004 115.748 -3.744 RESID 52 (Y): HA 5.101 5.101 5.096 0.005 RESID 52 (Y): C 174.249 174.249 174.901 -0.652 RESID 52 (Y): CA 55.799 55.799 56.664 -0.865 RESID 52 (Y): CB 40.342 40.342 40.787 -0.445 RESID 52 (Y): H 6.445 6.445 7.642 -1.197 RESID 53 (H): N 118.392 118.392 120.290 -1.898 RESID 53 (H): HA 4.968 4.968 4.885 0.083 RESID 53 (H): C 173.140 173.140 173.872 -0.732 RESID 53 (H): CA 53.622 53.622 55.263 -1.641 RESID 53 (H): CB 29.736 29.736 32.710 -2.974 RESID 53 (H): H 9.062 9.062 9.240 -0.178 RESID 54 (L): N 127.637 127.637 126.774 0.863 RESID 54 (L): HA 4.970 4.970 5.151 -0.181 RESID 54 (L): C 173.710 173.710 174.551 -0.841 RESID 54 (L): CA 54.094 54.094 53.295 0.799 RESID 54 (L): CB 42.933 42.933 43.366 -0.433 RESID 54 (L): H 9.400 9.400 8.165 1.235 RESID 55 (V): N 127.777 127.777 127.846 -0.069 RESID 55 (V): HA 4.471 4.471 4.518 -0.047 RESID 55 (V): C 176.429 176.429 175.060 1.369 RESID 55 (V): CA 60.351 60.351 61.166 -0.815 RESID 55 (V): CB 33.745 33.745 32.913 0.832 RESID 55 (V): H 9.320 9.320 8.528 0.792 RESID 56 (L): N 126.821 126.821 129.200 -2.379 RESID 56 (L): HA 4.472 4.472 4.690 -0.218 RESID 56 (L): C 175.541 175.541 177.523 -1.982 RESID 56 (L): CA 54.196 54.196 55.072 -0.876 RESID 56 (L): CB 39.330 39.330 41.074 -1.744 RESID 56 (L): H 8.955 8.955 8.549 0.406 RESID 57 (V): N 125.958 125.958 125.700 0.258 RESID 57 (V): HA 3.651 3.651 3.784 -0.133 RESID 57 (V): C 175.937 175.937 175.213 0.724 RESID 57 (V): CA 65.134 65.134 65.848 -0.714 RESID 57 (V): CB 32.593 32.593 32.137 0.456 RESID 57 (V): H 8.442 8.442 8.887 -0.445 RESID 58 (R): N 115.546 115.546 113.710 1.836 RESID 58 (R): HA 4.490 4.490 4.545 -0.055 RESID 58 (R): C 173.341 173.341 173.965 -0.624 RESID 58 (R): CA 57.178 57.178 55.124 2.054 RESID 58 (R): CB 33.209 33.209 31.405 1.804 RESID 58 (R): H 7.449 7.449 7.361 0.088 RESID 59 (E): N 125.444 125.444 126.411 -0.967 RESID 59 (E): HA 4.541 4.541 4.441 0.099 RESID 59 (E): C 174.245 174.245 175.062 -0.817 RESID 59 (E): CA 54.957 54.957 56.070 -1.113 RESID 59 (E): CB 32.329 32.329 30.587 1.742 RESID 59 (E): H 8.128 8.128 8.857 -0.729 RESID 60 (D): N 124.104 124.104 127.698 -3.594 RESID 60 (D): HA 5.012 5.012 4.937 0.075 RESID 60 (D): C 174.654 174.654 174.396 0.258 RESID 60 (D): CA 53.142 53.142 53.343 -0.201 RESID 60 (D): CB 44.827 44.827 44.013 0.814 RESID 60 (D): H 8.773 8.773 9.105 -0.332 RESID 61 (N): N 122.730 122.730 120.786 1.944 RESID 61 (N): HA 5.374 5.374 5.135 0.239 RESID 61 (N): CA 52.700 52.700 52.650 0.050 RESID 61 (N): CB 41.045 41.045 39.441 1.603 RESID 61 (N): H 8.577 8.577 8.633 -0.056 RESID 62 (Q): N 120.643 120.643 122.120 -1.477 RESID 62 (Q): HA 5.380 5.380 4.488 0.892 RESID 62 (Q): C 174.863 174.863 175.563 -0.700 RESID 62 (Q): H 8.751 8.751 8.797 -0.046 RESID 63 (Q): N 122.150 122.150 120.993 1.157 RESID 63 (Q): HA 5.290 5.290 4.803 0.487 RESID 63 (Q): C 174.012 174.012 175.184 -1.172 RESID 63 (Q): CA 54.792 54.792 55.203 -0.411 RESID 63 (Q): CB 31.672 31.672 30.030 1.641 RESID 63 (Q): H 8.645 8.645 8.539 0.106 RESID 64 (R): N 122.735 122.735 126.621 -3.886 RESID 64 (R): HA 4.785 4.785 4.750 0.035 RESID 64 (R): C 174.956 174.956 174.439 0.517 RESID 64 (R): H 8.752 8.752 7.741 1.011 RESID 65 (T): N 119.873 119.873 117.348 2.525 RESID 65 (T): HA 4.380 4.380 4.617 -0.237 RESID 65 (T): C 174.269 174.269 175.216 -0.947 RESID 65 (T): CA 62.358 62.358 61.892 0.466 RESID 65 (T): CB 69.224 69.224 69.245 -0.021 RESID 65 (T): H 8.724 8.724 8.519 0.205 RESID 66 (V): N 124.436 124.436 122.651 1.785 RESID 66 (V): HA 3.990 3.990 4.172 -0.182 RESID 66 (V): C 175.264 175.264 176.484 -1.220 RESID 66 (V): CA 61.905 61.905 61.897 0.008 RESID 66 (V): CB 33.196 33.196 31.700 1.496 RESID 66 (V): H 8.432 8.432 8.569 -0.137 RESID 67 (S): N 115.742 115.742 113.640 2.102 RESID 67 (S): HA 4.390 4.390 4.202 0.188 RESID 67 (S): C 173.446 173.446 172.476 0.970 RESID 67 (S): CA 57.238 57.238 59.441 -2.203 RESID 67 (S): CB 63.944 63.944 63.059 0.885 RESID 67 (S): H 7.786 7.786 7.649 0.137 RESID 68 (Y): N 122.316 122.316 117.198 5.118 RESID 68 (Y): HA 4.637 4.637 4.921 -0.284 RESID 68 (Y): C 176.250 176.250 174.203 2.047 RESID 68 (Y): CA 57.300 57.300 56.655 0.645 RESID 68 (Y): CB 39.203 39.203 40.832 -1.629 RESID 68 (Y): H 8.319 8.319 7.793 0.526 RESID 69 (T): N 115.073 115.073 112.407 2.666 RESID 69 (T): HA 4.183 4.183 4.648 -0.465 RESID 69 (T): C 175.237 175.237 174.340 0.897 RESID 69 (T): CA 61.799 61.799 60.922 0.877 RESID 69 (T): CB 69.556 69.556 71.054 -1.498 RESID 69 (T): H 8.396 8.396 8.307 0.089 RESID 70 (G): N 110.945 110.945 112.985 -2.040 RESID 70 (G): C 174.230 174.230 174.421 -0.191 RESID 70 (G): CA 45.537 45.537 45.049 0.488 RESID 70 (G): H 8.011 8.011 8.874 -0.863 RESID 71 (S): N 114.877 114.877 113.231 1.646 RESID 71 (S): HA 4.310 4.310 4.136 0.174 RESID 71 (S): C 174.328 174.328 173.953 0.375 RESID 71 (S): CA 57.934 57.934 58.966 -1.032 RESID 71 (S): CB 63.469 63.469 62.493 0.976 RESID 71 (S): H 7.956 7.956 8.297 -0.341 RESID 72 (A): N 124.801 124.801 121.262 3.539 RESID 72 (A): HA 4.153 4.153 4.322 -0.169 RESID 72 (A): C 177.606 177.606 176.416 1.190 RESID 72 (A): CA 52.640 52.640 51.199 1.441 RESID 72 (A): CB 18.699 18.699 20.108 -1.409 RESID 72 (A): H 8.275 8.275 7.624 0.651 RESID 73 (R): N 117.620 117.620 120.839 -3.219 RESID 73 (R): HA 4.171 4.171 3.703 0.468 RESID 73 (R): C 176.083 176.083 176.615 -0.532 RESID 73 (R): CA 55.869 55.869 56.291 -0.422 RESID 73 (R): CB 30.504 30.504 27.811 2.693 RESID 73 (R): H 7.976 7.976 8.524 -0.548 RESID 74 (G): N 108.468 108.468 108.362 0.106 RESID 74 (G): C 172.603 172.603 174.089 -1.486 RESID 74 (G): H 7.846 7.846 8.212 -0.366 RESID 75 (A): N 123.096 123.096 122.160 0.936 RESID 75 (A): HA 4.283 4.283 4.673 -0.390 RESID 75 (A): CA 51.829 51.829 50.930 0.899 RESID 75 (A): CB 20.165 20.165 20.731 -0.566 RESID 75 (A): H 8.083 8.083 7.964 0.119 RESID 76 (E): N 119.605 119.605 119.581 0.024 RESID 76 (E): HA 4.324 4.324 4.575 -0.251 RESID 76 (E): C 175.019 175.019 175.744 -0.725 RESID 76 (E): H 7.982 7.982 8.462 -0.480 RESID 77 (F): N 121.913 121.913 120.008 1.905 RESID 77 (F): HA 5.114 5.114 4.581 0.533 RESID 77 (F): C 173.621 173.621 174.067 -0.446 RESID 77 (F): CA 55.713 55.713 58.066 -2.353 RESID 77 (F): CB 42.341 42.341 41.351 0.990 RESID 77 (F): H 8.884 8.884 8.027 0.858 RESID 78 (E): N 121.292 121.292 120.561 0.731 RESID 78 (E): HA 4.945 4.945 4.964 -0.019 RESID 78 (E): C 175.562 175.562 173.960 1.602 RESID 78 (E): CA 54.596 54.596 54.814 -0.218 RESID 78 (E): CB 33.447 33.447 33.666 -0.219 RESID 78 (E): H 9.108 9.108 7.616 1.492 RESID 79 (L): N 131.195 131.195 120.884 10.311 RESID 79 (L): HA 5.170 5.170 5.017 0.153 RESID 79 (L): C 175.730 175.730 176.234 -0.504 RESID 79 (L): CA 53.741 53.741 53.040 0.701 RESID 79 (L): CB 43.627 43.627 44.626 -0.999 RESID 79 (L): H 9.534 9.534 8.893 0.641 RESID 80 (T): N 116.461 116.461 119.658 -3.197 RESID 80 (T): HA 5.072 5.072 5.086 -0.014 RESID 80 (T): C 173.854 173.854 173.504 0.350 RESID 80 (T): CA 61.613 61.613 61.408 0.205 RESID 80 (T): CB 71.007 71.007 70.812 0.195 RESID 80 (T): H 8.533 8.533 8.118 0.415 RESID 81 (N): N 127.035 127.035 125.780 1.255 RESID 81 (N): HA 5.582 5.582 5.418 0.164 RESID 81 (N): C 173.309 173.309 174.282 -0.973 RESID 81 (N): CA 51.878 51.878 52.689 -0.811 RESID 81 (N): CB 42.000 42.000 41.715 0.285 RESID 81 (N): H 8.817 8.817 8.992 -0.175 RESID 82 (T): N 118.340 118.340 119.314 -0.974 RESID 82 (T): HA 5.222 5.222 5.085 0.137 RESID 82 (T): C 174.330 174.330 173.005 1.325 RESID 82 (T): CA 60.911 60.911 61.986 -1.075 RESID 82 (T): CB 71.607 71.607 70.980 0.627 RESID 82 (T): H 8.594 8.594 9.024 -0.430 RESID 83 (I): N 122.912 122.912 127.916 -5.004 RESID 83 (I): HA 4.900 4.900 4.484 0.416 RESID 83 (I): C 174.633 174.633 174.339 0.294 RESID 83 (I): CA 60.624 60.624 59.881 0.743 RESID 83 (I): CB 42.031 42.031 38.811 3.220 RESID 83 (I): H 8.867 8.867 8.924 -0.057 RESID 84 (N): N 126.491 126.491 125.813 0.678 RESID 84 (N): HA 5.207 5.207 4.945 0.262 RESID 84 (N): C 173.972 173.972 174.119 -0.147 RESID 84 (N): CA 52.704 52.704 52.840 -0.136 RESID 84 (N): CB 40.130 40.130 40.797 -0.667 RESID 84 (N): H 8.782 8.782 8.195 0.587 RESID 85 (Y): N 120.162 120.162 119.524 0.638 RESID 85 (Y): HA 5.731 5.731 5.341 0.390 RESID 85 (Y): C 172.303 172.303 173.365 -1.062 RESID 85 (Y): CA 55.193 55.193 55.863 -0.670 RESID 85 (Y): CB 42.431 42.431 41.566 0.865 RESID 85 (Y): H 8.895 8.895 8.755 0.140 RESID 86 (E): N 118.783 118.783 117.791 0.992 RESID 86 (E): HA 5.003 5.003 5.032 -0.029 RESID 86 (E): C 175.468 175.468 174.828 0.640 RESID 86 (E): CA 53.763 53.763 55.056 -1.293 RESID 86 (E): CB 33.572 33.572 35.230 -1.658 RESID 86 (E): H 9.161 9.161 8.343 0.818 RESID 87 (I): N 119.716 119.716 122.750 -3.034 RESID 87 (I): HA 5.164 5.164 5.149 0.015 RESID 87 (I): C 174.776 174.776 175.025 -0.249 RESID 87 (I): CA 59.359 59.359 58.327 1.032 RESID 87 (I): CB 37.917 37.917 38.115 -0.198 RESID 87 (I): H 8.490 8.490 9.143 -0.653 RESID 88 (V): N 129.762 129.762 128.085 1.677 RESID 88 (V): HA 4.742 4.742 4.691 0.051 RESID 88 (V): C 176.193 176.193 175.906 0.287 RESID 88 (V): CA 60.898 60.898 61.425 -0.527 RESID 88 (V): CB 35.056 35.056 32.574 2.482 RESID 88 (V): H 9.662 9.662 8.877 0.785 RESID 89 (G): N 114.762 114.762 114.781 -0.019 RESID 89 (G): C 173.163 173.163 172.795 0.368 RESID 89 (G): CA 43.544 43.544 44.473 -0.929 RESID 89 (G): H 8.925 8.925 8.366 0.559 RESID 90 (A): N 125.419 125.419 120.528 4.891 RESID 90 (A): HA 4.220 4.220 4.570 -0.350 RESID 90 (A): C 178.666 178.666 176.871 1.795 RESID 90 (A): CA 52.315 52.315 50.782 1.533 RESID 90 (A): CB 18.586 18.586 21.028 -2.442 RESID 90 (A): H 8.218 8.218 7.981 0.237 RESID 91 (N): N 114.731 114.731 117.222 -2.491 RESID 91 (N): HA 4.171 4.171 4.425 -0.254 RESID 91 (N): C 173.716 173.716 174.311 -0.595 RESID 91 (N): CA 54.306 54.306 54.596 -0.290 RESID 91 (N): CB 36.930 36.930 36.541 0.389 RESID 91 (N): H 8.834 8.834 8.844 -0.010 RESID 92 (D): N 110.149 110.149 112.182 -2.033 RESID 92 (D): HA 3.812 3.812 4.219 -0.407 RESID 92 (D): C 175.028 175.028 175.192 -0.164 RESID 92 (D): CA 55.519 55.519 55.542 -0.023 RESID 92 (D): CB 39.173 39.173 40.251 -1.078 RESID 92 (D): H 8.272 8.272 8.500 -0.228 RESID 93 (L): N 119.334 119.334 116.092 3.242 RESID 93 (L): HA 4.171 4.171 4.757 -0.586 RESID 93 (L): C 175.940 175.940 175.849 0.091 RESID 93 (L): CA 54.728 54.728 54.325 0.403 RESID 93 (L): CB 42.249 42.249 43.276 -1.026 RESID 93 (L): H 7.043 7.043 7.647 -0.604 RESID 94 (V): N 125.271 125.271 119.746 5.525 RESID 94 (V): HA 3.713 3.713 4.219 -0.506 RESID 94 (V): C 175.993 175.993 176.198 -0.205 RESID 94 (V): CA 64.195 64.195 63.188 1.007 RESID 94 (V): CB 31.253 31.253 32.060 -0.807 RESID 94 (V): H 8.502 8.502 8.186 0.316 RESID 95 (L): N 127.142 127.142 127.885 -0.743 RESID 95 (L): HA 4.159 4.159 4.442 -0.283 RESID 95 (L): C 177.361 177.361 176.856 0.505 RESID 95 (L): CA 55.684 55.684 55.759 -0.075 RESID 95 (L): CB 42.454 42.454 43.543 -1.089 RESID 95 (L): H 9.377 9.377 9.033 0.344 RESID 96 (M): N 112.901 112.901 115.069 -2.168 RESID 96 (M): HA 4.532 4.532 4.738 -0.206 RESID 96 (M): C 173.518 173.518 173.714 -0.196 RESID 96 (M): CA 54.981 54.981 54.852 0.129 RESID 96 (M): CB 36.740 36.740 36.045 0.695 RESID 96 (M): H 7.480 7.480 7.581 -0.101 RESID 97 (S): N 115.785 115.785 118.535 -2.750 RESID 97 (S): HA 4.844 4.844 4.966 -0.122 RESID 97 (S): C 172.748 172.748 173.170 -0.422 RESID 97 (S): CA 56.707 56.707 56.579 0.128 RESID 97 (S): CB 64.406 64.406 64.757 -0.351 RESID 97 (S): H 8.326 8.326 8.381 -0.055 RESID 98 (N): N 122.291 122.291 120.577 1.714 RESID 98 (N): HA 4.498 4.498 4.786 -0.288 RESID 98 (N): C 172.093 172.093 172.321 -0.228 RESID 98 (N): CA 52.115 52.115 52.169 -0.054 RESID 98 (N): CB 42.543 42.543 41.115 1.428 RESID 98 (N): H 8.071 8.071 8.039 0.032 RESID 99 (Q): N 117.458 117.458 119.697 -2.239 RESID 99 (Q): HA 5.498 5.498 5.169 0.329 RESID 99 (Q): C 175.264 175.264 174.230 1.034 RESID 99 (Q): CA 54.123 54.123 53.969 0.154 RESID 99 (Q): CB 32.595 32.595 32.336 0.259 RESID 99 (Q): H 9.254 9.254 8.172 1.082 RESID 100 (V): N 116.230 116.230 118.352 -2.122 RESID 100 (V): HA 4.677 4.677 4.700 -0.023 RESID 100 (V): C 173.634 173.634 174.268 -0.634 RESID 100 (V): CA 59.652 59.652 60.373 -0.721 RESID 100 (V): CB 34.169 34.169 35.116 -0.947 RESID 100 (V): H 8.727 8.727 8.462 0.265 RESID 101 (Q): N 122.155 122.155 121.710 0.445 RESID 101 (Q): HA 5.372 5.372 5.419 -0.047 RESID 101 (Q): C 173.897 173.897 174.398 -0.501 RESID 101 (Q): CA 54.764 54.764 53.920 0.843 RESID 101 (Q): CB 34.185 34.185 32.690 1.495 RESID 101 (Q): H 8.600 8.600 8.286 0.314 RESID 102 (V): N 121.390 121.390 116.087 5.303 RESID 102 (V): HA 4.478 4.478 4.568 -0.090 RESID 102 (V): C 172.571 172.571 174.106 -1.535 RESID 102 (V): CA 60.239 60.239 60.746 -0.507 RESID 102 (V): CB 35.081 35.081 35.913 -0.833 RESID 102 (V): H 8.599 8.599 8.148 0.451 RESID 103 (Q): N 124.059 124.059 123.214 0.845 RESID 103 (Q): HA 5.609 5.609 5.228 0.381 RESID 103 (Q): C 174.976 174.976 175.399 -0.423 RESID 103 (Q): CA 54.219 54.219 54.814 -0.595 RESID 103 (Q): CB 33.577 33.577 31.391 2.186 RESID 103 (Q): H 8.321 8.321 8.460 -0.139 RESID 104 (K): N 123.508 123.508 126.480 -2.972 RESID 104 (K): HA 4.657 4.657 4.512 0.145 RESID 104 (K): C 174.236 174.236 174.388 -0.152 RESID 104 (K): CA 54.326 54.326 55.115 -0.789 RESID 104 (K): CB 37.702 37.702 34.941 2.761 RESID 104 (K): H 8.919 8.919 8.768 0.151 RESID 105 (V): N 121.315 121.315 123.541 -2.226 RESID 105 (V): HA 5.112 5.112 4.137 0.975 RESID 105 (V): C 175.505 175.505 175.408 0.097 RESID 105 (V): CA 60.630 60.630 62.065 -1.435 RESID 105 (V): CB 33.812 33.812 32.471 1.341 RESID 105 (V): H 8.260 8.260 8.404 -0.144 RESID 106 (Y): N 126.079 126.079 127.930 -1.851 RESID 106 (Y): HA 4.810 4.810 4.696 0.114 RESID 106 (Y): C 172.305 172.305 174.144 -1.839 RESID 106 (Y): CA 56.004 56.004 56.517 -0.512 RESID 106 (Y): CB 41.395 41.395 40.152 1.243 RESID 106 (Y): H 9.063 9.063 9.043 0.020 RESID 107 (V): N 122.345 122.345 124.786 -2.441 RESID 107 (V): HA 4.317 4.317 4.469 -0.152 RESID 107 (V): H 8.061 8.061 8.652 -0.591 RESID 108 (H): N 126.177 126.177 125.502 0.675 RESID 108 (H): HA 4.519 4.519 4.951 -0.432 RESID 108 (H): C 173.558 173.558 173.830 -0.272 RESID 108 (H): CA 55.670 55.670 53.687 1.983 RESID 108 (H): CB 31.110 31.110 32.079 -0.969 RESID 108 (H): H 8.704 8.704 9.495 -0.791 RESID 109 (D): N 126.532 126.532 121.419 5.113 RESID 109 (D): HA 4.477 4.477 4.638 -0.161 RESID 109 (D): C 176.580 176.580 177.185 -0.605 RESID 109 (D): CA 52.732 52.732 53.300 -0.569 RESID 109 (D): CB 41.649 41.649 42.416 -0.767 RESID 109 (D): H 8.189 8.189 8.520 -0.331 RESID 110 (E): N 123.526 123.526 124.222 -0.696 RESID 110 (E): HA 3.909 3.909 4.030 -0.121 RESID 110 (E): C 176.637 176.637 177.613 -0.976 RESID 110 (E): CA 57.604 57.604 59.100 -1.496 RESID 110 (E): CB 29.328 29.328 29.751 -0.423 RESID 110 (E): H 8.583 8.583 8.898 -0.315 RESID 111 (N): N 116.052 116.052 115.548 0.504 RESID 111 (N): HA 4.560 4.560 4.666 -0.106 RESID 111 (N): C 174.960 174.960 175.669 -0.709 RESID 111 (N): CA 53.556 53.556 54.572 -1.016 RESID 111 (N): CB 38.658 38.658 39.070 -0.412 RESID 111 (N): H 8.381 8.381 8.845 -0.464 RESID 112 (N): N 118.383 118.383 117.465 0.918 RESID 112 (N): HA 4.599 4.599 4.985 -0.386 RESID 112 (N): C 175.021 175.021 175.342 -0.321 RESID 112 (N): CA 52.453 52.453 52.421 0.032 RESID 112 (N): CB 38.144 38.144 39.264 -1.120 RESID 112 (N): H 7.698 7.698 7.944 -0.246 RESID 113 (L): N 123.168 123.168 119.984 3.184 RESID 113 (L): HA 4.059 4.059 3.603 0.456 RESID 113 (L): C 178.231 178.231 177.373 0.858 RESID 113 (L): CA 56.547 56.547 57.566 -1.019 RESID 113 (L): CB 41.602 41.602 41.842 -0.240 RESID 113 (L): H 8.318 8.318 7.261 1.057 RESID 114 (I): N 118.587 118.587 115.147 3.440 RESID 114 (I): HA 3.987 3.987 4.087 -0.100 RESID 114 (I): C 177.277 177.277 178.219 -0.942 RESID 114 (I): CA 61.888 61.888 61.518 0.370 RESID 114 (I): CB 38.014 38.014 37.300 0.714 RESID 114 (I): H 7.903 7.903 7.586 0.317 RESID 115 (G): N 110.527 110.527 108.977 1.550 RESID 115 (G): C 175.309 175.309 176.461 -1.152 RESID 115 (G): CA 45.748 45.748 47.333 -1.585 RESID 115 (G): H 8.091 8.091 8.253 -0.162 RESID 116 (S): N 116.817 116.817 116.338 0.479 RESID 116 (S): HA 4.274 4.274 4.244 0.030 RESID 116 (S): C 175.338 175.338 176.374 -1.036 RESID 116 (S): CA 60.457 60.457 61.837 -1.380 RESID 116 (S): CB 63.087 63.087 62.969 0.117 RESID 116 (S): H 8.274 8.274 8.268 0.006 RESID 117 (D): N 121.707 121.707 120.410 1.297 RESID 117 (D): HA 4.353 4.353 4.441 -0.088 RESID 117 (D): C 178.565 178.565 177.787 0.778 RESID 117 (D): CA 56.480 56.480 56.883 -0.403 RESID 117 (D): CB 40.113 40.113 40.408 -0.295 RESID 117 (D): H 8.478 8.478 8.486 -0.008 RESID 118 (Q): N 120.557 120.557 117.027 3.530 RESID 118 (Q): HA 4.009 4.009 4.263 -0.254 RESID 118 (Q): C 176.125 176.125 178.098 -1.973 RESID 118 (Q): CA 58.435 58.435 57.664 0.771 RESID 118 (Q): CB 28.016 28.016 29.319 -1.303 RESID 118 (Q): H 8.000 8.000 7.639 0.361 RESID 119 (E): N 121.093 121.093 121.668 -0.575 RESID 119 (E): HA 3.887 3.887 4.139 -0.252 RESID 119 (E): C 178.526 178.526 178.221 0.305 RESID 119 (E): CA 59.168 59.168 58.263 0.905 RESID 119 (E): CB 29.598 29.598 29.709 -0.111 RESID 119 (E): H 8.154 8.154 8.227 -0.073 RESID 120 (A): N 121.017 121.017 121.857 -0.840 RESID 120 (A): HA 3.588 3.588 3.817 -0.229 RESID 120 (A): C 179.194 179.194 178.620 0.574 RESID 120 (A): CA 54.712 54.712 54.603 0.109 RESID 120 (A): CB 17.532 17.532 18.156 -0.624 RESID 120 (A): H 8.022 8.022 8.329 -0.307 RESID 121 (A): N 119.511 119.511 121.277 -1.766 RESID 121 (A): HA 3.849 3.849 3.849 -0.000 RESID 121 (A): C 176.545 176.545 179.156 -2.611 RESID 121 (A): CA 54.999 54.999 54.959 0.041 RESID 121 (A): CB 17.817 17.817 18.512 -0.695 RESID 121 (A): H 7.716 7.716 7.674 0.042 RESID 122 (Q): N 119.148 119.148 117.255 1.893 RESID 122 (Q): HA 3.973 3.973 4.106 -0.133 RESID 122 (Q): CA 58.553 58.553 58.245 0.308 RESID 122 (Q): CB 27.701 27.701 28.351 -0.650 RESID 122 (Q): H 7.938 7.938 8.275 -0.337 RESID 123 (L): N 121.146 121.146 119.705 1.441 RESID 123 (L): HA 3.956 3.956 4.029 -0.073 RESID 123 (L): C 179.344 179.344 178.817 0.527 RESID 123 (L): CA 57.763 57.763 57.117 0.646 RESID 123 (L): CB 41.695 41.695 40.858 0.837 RESID 123 (L): H 7.900 7.900 7.110 0.790 RESID 124 (R): N 117.698 117.698 119.462 -1.764 RESID 124 (R): HA 3.876 3.876 4.049 -0.173 RESID 124 (R): C 179.699 179.699 178.408 1.291 RESID 124 (R): CA 59.587 59.587 59.399 0.188 RESID 124 (R): CB 29.571 29.571 29.579 -0.008 RESID 124 (R): H 8.194 8.194 8.270 -0.076 RESID 125 (S): N 115.296 115.296 116.542 -1.246 RESID 125 (S): HA 4.055 4.055 4.158 -0.103 RESID 125 (S): C 179.710 179.710 176.844 2.866 RESID 125 (S): CA 59.360 59.360 61.283 -1.923 RESID 125 (S): CB 62.382 62.382 62.840 -0.458 RESID 125 (S): H 7.784 7.784 8.292 -0.508 RESID 126 (E): N 123.239 123.239 122.385 0.854 RESID 126 (E): HA 3.890 3.890 4.140 -0.250 RESID 126 (E): H 7.961 7.961 7.708 0.253 RESID 127 (M): N 118.440 118.440 115.918 2.522 RESID 127 (M): HA 3.891 3.891 4.203 -0.312 RESID 127 (M): H 8.409 8.409 8.500 -0.091 RESID 129 (R): N 118.026 118.026 117.857 0.169 RESID 129 (R): HA 3.848 3.848 4.058 -0.210 RESID 129 (R): H 7.579 7.579 8.282 -0.703 RESID 130 (D): N 120.072 120.072 120.002 0.070 RESID 130 (D): HA 4.262 4.262 4.450 -0.188 RESID 130 (D): CA 57.362 57.362 58.042 -0.680 RESID 130 (D): CB 41.111 41.111 40.752 0.359 RESID 130 (D): H 7.946 7.946 7.733 0.213 RESID 131 (L): N 120.408 120.408 119.866 0.542 RESID 131 (L): HA 3.839 3.839 3.984 -0.145 RESID 131 (L): H 8.212 8.212 7.501 0.711 RESID 132 (I): N 118.499 118.499 118.005 0.494 RESID 132 (I): HA 3.440 3.440 3.599 -0.159 RESID 132 (I): CA 64.309 64.309 63.922 0.387 RESID 132 (I): CB 36.324 36.324 36.372 -0.048 RESID 132 (I): H 8.183 8.183 7.462 0.721 RESID 133 (Q): N 121.151 121.151 118.994 2.157 RESID 133 (Q): HA 3.900 3.900 3.929 -0.029 RESID 133 (Q): CA 59.285 59.285 59.223 0.062 RESID 133 (Q): CB 27.720 27.720 28.468 -0.748 RESID 133 (Q): H 8.224 8.224 7.664 0.560 RESID 134 (Q): N 118.656 118.656 117.337 1.319 RESID 134 (Q): HA 3.898 3.898 4.136 -0.238 RESID 134 (Q): CA 59.616 59.616 57.751 1.865 RESID 134 (Q): CB 29.344 29.344 28.699 0.645 RESID 134 (Q): H 8.377 8.377 7.989 0.388 RESID 135 (L): N 120.442 120.442 121.407 -0.965 RESID 135 (L): HA 3.623 3.623 4.095 -0.472 RESID 135 (L): C 178.231 178.231 178.962 -0.731 RESID 135 (L): CA 58.204 58.204 57.261 0.943 RESID 135 (L): CB 41.891 41.891 42.131 -0.240 RESID 135 (L): H 8.327 8.327 8.202 0.125 RESID 136 (S): N 113.641 113.641 115.229 -1.588 RESID 136 (S): HA 3.840 3.840 3.966 -0.126 RESID 136 (S): CA 62.681 62.681 61.597 1.084 RESID 136 (S): CB 62.853 62.853 62.930 -0.077 RESID 136 (S): H 8.411 8.411 8.390 0.021 RESID 137 (M): N 118.314 118.314 120.927 -2.613 RESID 137 (M): HA 3.962 3.962 4.106 -0.144 RESID 137 (M): C 179.626 179.626 177.638 1.988 RESID 137 (M): CA 58.585 58.585 58.714 -0.129 RESID 137 (M): CB 32.167 32.167 32.503 -0.336 RESID 137 (M): H 8.069 8.069 7.527 0.542 RESID 138 (R): N 118.991 118.991 119.101 -0.110 RESID 138 (R): HA 3.946 3.946 4.110 -0.164 RESID 138 (R): C 179.878 179.878 178.434 1.444 RESID 138 (R): CA 58.280 58.280 58.617 -0.337 RESID 138 (R): CB 28.946 28.946 29.660 -0.714 RESID 138 (R): H 7.798 7.798 7.611 0.187 RESID 139 (L): N 118.356 118.356 118.993 -0.637 RESID 139 (L): HA 3.910 3.910 4.064 -0.154 RESID 139 (L): C 178.953 178.953 179.038 -0.085 RESID 139 (L): CA 56.982 56.982 57.462 -0.480 RESID 139 (L): CB 41.620 41.620 40.961 0.659 RESID 139 (L): H 7.844 7.844 7.885 -0.041 RESID 140 (Q): N 118.057 118.057 118.364 -0.307 RESID 140 (Q): HA 3.336 3.336 4.186 -0.850 RESID 140 (Q): C 175.613 175.613 176.973 -1.360 RESID 140 (Q): CA 58.180 58.180 58.661 -0.481 RESID 140 (Q): CB 28.471 28.471 28.550 -0.079 RESID 140 (Q): H 7.957 7.957 7.559 0.398 RESID 141 (A): N 116.954 116.954 119.364 -2.410 RESID 141 (A): HA 4.142 4.142 4.556 -0.414 RESID 141 (A): C 177.784 177.784 176.874 0.910 RESID 141 (A): CA 51.959 51.959 51.191 0.768 RESID 141 (A): CB 19.007 19.007 19.358 -0.351 RESID 141 (A): H 6.866 6.866 7.402 -0.536 RESID 142 (L): N 117.770 117.770 121.920 -4.150 RESID 142 (L): HA 4.513 4.513 4.703 -0.190 RESID 142 (L): C 176.673 176.673 175.684 0.989 RESID 142 (L): CA 54.505 54.505 54.208 0.297 RESID 142 (L): CB 43.211 43.211 44.238 -1.027 RESID 142 (L): H 6.987 6.987 7.328 -0.341 RESID 143 (T): N 109.535 109.535 114.758 -5.223 RESID 143 (T): HA 4.781 4.781 4.897 -0.116 RESID 143 (T): C 173.488 173.488 173.693 -0.205 RESID 143 (T): CA 57.731 57.731 58.553 -0.822 RESID 143 (T): CB 69.561 69.561 69.911 -0.350 RESID 143 (T): H 7.460 7.460 7.986 -0.526 RESID 144 (P): HA 3.980 3.980 4.233 -0.253 RESID 144 (P): CA 65.546 65.546 65.268 0.278 RESID 144 (P): CB 31.597 31.597 31.598 -0.001 RESID 145 (A): N 117.211 117.211 120.975 -3.764 RESID 145 (A): HA 4.056 4.056 4.049 0.007 RESID 145 (A): CA 55.023 55.023 55.326 -0.303 RESID 145 (A): CB 18.087 18.087 18.207 -0.120 RESID 145 (A): H 7.993 7.993 8.432 -0.439 RESID 146 (Q): N 118.478 118.478 118.062 0.416 RESID 146 (Q): HA 3.963 3.963 3.993 -0.030 RESID 146 (Q): C 179.928 179.928 178.771 1.157 RESID 146 (Q): CA 58.349 58.349 58.738 -0.389 RESID 146 (Q): CB 28.591 28.591 28.605 -0.014 RESID 146 (Q): H 7.718 7.718 7.729 -0.011 RESID 147 (L): N 121.575 121.575 120.025 1.550 RESID 147 (L): HA 3.808 3.808 3.948 -0.140 RESID 147 (L): C 178.060 178.060 178.799 -0.739 RESID 147 (L): CA 57.753 57.753 57.400 0.353 RESID 147 (L): CB 40.179 40.179 41.517 -1.338 RESID 147 (L): H 7.731 7.731 7.388 0.343 RESID 148 (D): N 120.271 120.271 120.072 0.199 RESID 148 (D): HA 4.438 4.438 4.355 0.083 RESID 148 (D): C 179.343 179.343 178.211 1.132 RESID 148 (D): CA 57.107 57.107 58.147 -1.040 RESID 148 (D): CB 40.248 40.248 41.176 -0.928 RESID 148 (D): H 8.679 8.679 8.595 0.084 RESID 149 (E): N 120.247 120.247 118.640 1.607 RESID 149 (E): HA 4.112 4.112 4.041 0.071 RESID 149 (E): C 178.408 178.408 178.747 -0.339 RESID 149 (E): CA 58.770 58.770 59.063 -0.293 RESID 149 (E): CB 28.795 28.795 29.236 -0.441 RESID 149 (E): H 7.736 7.736 8.493 -0.757 RESID 150 (A): N 121.954 121.954 122.568 -0.614 RESID 150 (A): HA 4.140 4.140 4.222 -0.082 RESID 150 (A): C 180.839 180.839 179.746 1.093 RESID 150 (A): CA 54.787 54.787 54.642 0.145 RESID 150 (A): CB 17.769 17.769 18.372 -0.603 RESID 150 (A): H 7.992 7.992 7.748 0.244 RESID 151 (Q): N 121.355 121.355 119.422 1.933 RESID 151 (Q): HA 3.823 3.823 4.012 -0.189 RESID 151 (Q): C 177.510 177.510 178.102 -0.592 RESID 151 (Q): CA 59.430 59.430 58.620 0.810 RESID 151 (Q): CB 27.940 27.940 28.398 -0.458 RESID 151 (Q): H 8.782 8.782 8.087 0.695 RESID 152 (R): N 119.576 119.576 118.708 0.868 RESID 152 (R): HA 4.020 4.020 4.041 -0.021 RESID 152 (R): C 180.673 180.673 179.178 1.495 RESID 152 (R): CA 59.722 59.722 58.578 1.144 RESID 152 (R): CB 30.129 30.129 29.569 0.560 RESID 152 (R): H 8.014 8.014 8.178 -0.164 RESID 153 (Q): N 118.474 118.474 118.375 0.099 RESID 153 (Q): HA 4.013 4.013 4.172 -0.159 RESID 153 (Q): C 178.810 178.810 178.273 0.537 RESID 153 (Q): CA 58.647 58.647 58.248 0.399 RESID 153 (Q): CB 27.841 27.841 27.518 0.323 RESID 153 (Q): H 8.281 8.281 8.177 0.104 RESID 154 (A): N 123.366 123.366 123.512 -0.146 RESID 154 (A): HA 4.148 4.148 4.026 0.122 RESID 154 (A): C 181.219 181.219 179.718 1.501 RESID 154 (A): CA 54.938 54.938 55.022 -0.084 RESID 154 (A): CB 18.474 18.474 18.074 0.400 RESID 154 (A): H 8.379 8.379 7.711 0.668 RESID 155 (E): N 119.814 119.814 119.147 0.667 RESID 155 (E): HA 3.852 3.852 3.935 -0.083 RESID 155 (E): C 181.624 181.624 179.062 2.562 RESID 155 (E): CA 59.224 59.224 59.416 -0.192 RESID 155 (E): CB 29.183 29.183 29.654 -0.471 RESID 155 (E): H 8.593 8.593 8.253 0.340 RESID 156 (A): N 121.979 121.979 121.747 0.232 RESID 156 (A): HA 4.066 4.066 4.071 -0.005 RESID 156 (A): C 180.926 180.926 179.373 1.553 RESID 156 (A): CA 54.703 54.703 55.264 -0.561 RESID 156 (A): CB 17.610 17.610 18.214 -0.604 RESID 156 (A): H 7.786 7.786 8.090 -0.304 RESID 157 (K): N 119.944 119.944 119.735 0.209 RESID 157 (K): HA 4.010 4.010 4.068 -0.058 RESID 157 (K): C 178.564 178.564 178.588 -0.024 RESID 157 (K): CA 58.684 58.684 58.968 -0.284 RESID 157 (K): CB 31.471 31.471 32.351 -0.880 RESID 157 (K): H 7.907 7.907 7.761 0.146 RESID 158 (A): N 121.041 121.041 121.113 -0.072 RESID 158 (A): HA 4.091 4.091 4.397 -0.306 RESID 158 (A): CA 54.712 54.712 55.066 -0.354 RESID 158 (A): CB 17.795 17.795 18.349 -0.554 RESID 158 (A): H 7.849 7.849 8.206 -0.357 RESID 159 (K): N 118.733 118.733 119.099 -0.366 RESID 159 (K): HA 4.006 4.006 4.094 -0.088 RESID 159 (K): CA 58.720 58.720 58.792 -0.072 RESID 159 (K): CB 32.568 32.568 32.634 -0.066 RESID 159 (K): H 7.886 7.886 7.790 0.096 RESID 160 (A): N 121.395 121.395 121.982 -0.587 RESID 160 (A): HA 4.103 4.103 3.958 0.145 RESID 160 (A): CA 54.342 54.342 55.423 -1.081 RESID 160 (A): CB 17.929 17.929 18.072 -0.143 RESID 160 (A): H 7.723 7.723 8.319 -0.596 RESID 161 (E): N 118.001 118.001 117.880 0.121 RESID 161 (E): HA 3.996 3.996 3.953 0.043 RESID 161 (E): CA 58.087 58.087 58.935 -0.848 RESID 161 (E): CB 29.453 29.453 29.209 0.243 RESID 161 (E): H 8.066 8.066 8.009 0.057 RESID 162 (A): N 121.483 121.483 122.542 -1.059 RESID 162 (A): HA 4.103 4.103 4.103 -0.000 RESID 162 (A): C 180.513 180.513 180.495 0.018 RESID 162 (A): CA 53.743 53.743 54.673 -0.930 RESID 162 (A): CB 18.250 18.250 18.247 0.003 RESID 162 (A): H 7.719 7.719 7.470 0.249 RESID 163 (E): N 117.589 117.589 117.988 -0.399 RESID 163 (E): HA 4.027 4.027 4.033 -0.006 RESID 163 (E): C 174.054 174.054 177.832 -3.778 RESID 163 (E): CA 57.185 57.185 58.356 -1.171 RESID 163 (E): CB 29.586 29.586 29.363 0.223 RESID 163 (E): H 7.889 7.889 8.330 -0.441 RESID 164 (A): N 121.791 121.791 120.246 1.545 RESID 164 (A): HA 4.162 4.162 4.148 0.014 RESID 164 (A): C 176.384 176.384 178.154 -1.770 RESID 164 (A): CA 52.656 52.656 53.018 -0.362 RESID 164 (A): CB 18.655 18.655 19.154 -0.499 RESID 164 (A): H 7.586 7.586 7.714 -0.128 RESID 165 (L): N 119.834 119.834 119.759 0.075 RESID 165 (L): HA 4.221 4.221 4.206 0.015 RESID 165 (L): C 179.010 179.010 176.523 2.487 RESID 165 (L): CA 54.951 54.951 54.577 0.374 RESID 165 (L): CB 41.906 41.906 42.178 -0.272 RESID 165 (L): H 7.675 7.675 7.234 0.441 N HA C CA CB H RESID 3 (S): -2.063 -0.493 ----- 0.378 -0.525 -0.316 RESID 4 (G): -1.720 ----- 1.232 0.068 ----- -0.291 RESID 5 (F): 2.333 -0.545 1.574 1.485 -1.097 0.439 RESID 6 (Q): 0.005 -0.831 1.190 0.418 -3.165 -0.790 RESID 7 (L): -0.367 -0.759 0.671 1.095 -0.953 -0.470 RESID 8 (R): 0.713 -0.455 0.522 0.595 -0.493 -0.291 RESID 9 (G): -0.389 ----- -0.235 0.291 ----- -0.333 RESID 10 (L): -1.184 -0.401 1.800 0.068 -1.060 0.446 RESID 11 (G): -4.769 ----- 0.897 -0.145 ----- -0.066 RESID 12 (D): -1.962 -0.281 0.634 0.649 0.349 -0.215 RESID 13 (A): -5.199 -0.446 1.241 -0.066 -1.887 0.214 RESID 14 (Q): -2.238 -0.381 1.522 0.128 1.646 -0.058 RESID 15 (F): -2.264 -0.322 -0.497 0.845 -1.855 0.177 RESID 16 (A): -0.501 0.004 0.444 -1.097 0.476 -0.482 RESID 17 (L): 0.088 -0.258 -1.119 0.439 2.847 -0.228 RESID 18 (K): -0.082 0.125 0.998 -1.810 0.348 0.425 RESID 19 (E): 0.591 -0.072 -0.243 -0.366 -0.499 -0.010 RESID 20 (I): -2.996 -0.385 -2.068 0.066 -0.841 0.252 RESID 21 (D): -1.362 -0.232 0.639 0.163 -0.988 -0.540 RESID 22 (V): -1.384 0.713 -1.175 -1.334 2.198 -0.887 RESID 23 (S): -1.255 -0.356 1.470 1.266 -0.218 -0.086 RESID 24 (A): ----- 0.081 ----- 0.800 0.750 0.027 RESID 25 (R): 0.963 -0.057 ----- ----- ----- -0.288 RESID 27 (A): ----- -0.284 ----- 0.840 1.591 -0.301 RESID 28 (Y): -2.372 0.005 ----- -2.245 -1.813 0.443 RESID 29 (G): 13.400 ----- ----- -5.245 ----- 0.167 RESID 30 (P): ----- -0.106 ----- 0.251 -0.792 ----- RESID 31 (T): 1.789 -0.370 ----- 0.256 -1.011 -1.029 RESID 32 (V): ----- -0.488 ----- 1.493 -0.591 ----- RESID 33 (R): -0.803 ----- ----- ----- ----- -0.303 RESID 35 (L): 0.986 -0.043 ----- -0.437 -0.286 0.049 RESID 36 (K): -0.512 -0.237 -1.050 1.086 0.004 0.754 RESID 37 (E): -1.427 -0.108 -0.180 -0.050 -0.131 0.172 RESID 38 (T): -1.218 -0.170 0.493 0.750 -0.406 -0.012 RESID 39 (L): 1.122 -0.198 0.908 -0.008 -1.157 -0.369 RESID 40 (E): 1.741 -0.049 -1.926 ----- ----- 0.379 RESID 41 (N): 0.925 -0.129 -0.118 0.040 -0.443 0.669 RESID 42 (S): 0.792 -0.013 -1.059 0.785 0.786 -0.118 RESID 43 (G): -2.135 ----- -0.433 -0.063 ----- 0.020 RESID 44 (V): 0.602 -0.327 -0.789 -1.618 0.026 0.118 RESID 45 (K): -1.733 -0.563 0.989 0.424 -1.822 -0.503 RESID 46 (V): 3.368 -0.034 1.289 0.044 -3.207 -0.061 RESID 47 (T): 1.019 -0.010 -1.429 -1.118 -1.885 0.030 RESID 48 (S): 4.495 -0.515 ----- -1.055 -0.815 -0.040 RESID 49 (N): -1.293 -0.201 ----- 0.542 -0.782 0.224 RESID 50 (A): 1.457 -0.093 -1.833 -0.141 0.284 -1.020 RESID 51 (P): ----- -0.131 ----- -1.099 -0.913 ----- RESID 52 (Y): -3.744 0.005 -0.652 -0.865 -0.445 -1.197 RESID 53 (H): -1.898 0.083 -0.732 -1.641 -2.974 -0.178 RESID 54 (L): 0.863 -0.181 -0.841 0.799 -0.433 1.235 RESID 55 (V): -0.069 -0.047 1.369 -0.815 0.832 0.792 RESID 56 (L): -2.379 -0.218 -1.982 -0.876 -1.744 0.406 RESID 57 (V): 0.258 -0.133 0.724 -0.714 0.456 -0.445 RESID 58 (R): 1.836 -0.055 -0.624 2.054 1.804 0.088 RESID 59 (E): -0.967 0.099 -0.817 -1.113 1.742 -0.729 RESID 60 (D): -3.594 0.075 0.258 -0.201 0.814 -0.332 RESID 61 (N): 1.944 0.239 ----- 0.050 1.603 -0.056 RESID 62 (Q): -1.477 0.892 -0.700 ----- ----- -0.046 RESID 63 (Q): 1.157 0.487 -1.172 -0.411 1.641 0.106 RESID 64 (R): -3.886 0.035 0.517 ----- ----- 1.011 RESID 65 (T): 2.525 -0.237 -0.947 0.466 -0.021 0.205 RESID 66 (V): 1.785 -0.182 -1.220 0.008 1.496 -0.137 RESID 67 (S): 2.102 0.188 0.970 -2.203 0.885 0.137 RESID 68 (Y): 5.118 -0.284 2.047 0.645 -1.629 0.526 RESID 69 (T): 2.666 -0.465 0.897 0.877 -1.498 0.089 RESID 70 (G): -2.040 ----- -0.191 0.488 ----- -0.863 RESID 71 (S): 1.646 0.174 0.375 -1.032 0.976 -0.341 RESID 72 (A): 3.539 -0.169 1.190 1.441 -1.409 0.651 RESID 73 (R): -3.219 0.468 -0.532 -0.422 2.693 -0.548 RESID 74 (G): 0.106 ----- -1.486 ----- ----- -0.366 RESID 75 (A): 0.936 -0.390 ----- 0.899 -0.566 0.119 RESID 76 (E): 0.024 -0.251 -0.725 ----- ----- -0.480 RESID 77 (F): 1.905 0.533 -0.446 -2.353 0.990 0.858 RESID 78 (E): 0.731 -0.019 1.602 -0.218 -0.219 1.492 RESID 79 (L): 10.311 0.153 -0.504 0.701 -0.999 0.641 RESID 80 (T): -3.197 -0.014 0.350 0.205 0.195 0.415 RESID 81 (N): 1.255 0.164 -0.973 -0.811 0.285 -0.175 RESID 82 (T): -0.974 0.137 1.325 -1.075 0.627 -0.430 RESID 83 (I): -5.004 0.416 0.294 0.743 3.220 -0.057 RESID 84 (N): 0.678 0.262 -0.147 -0.136 -0.667 0.587 RESID 85 (Y): 0.638 0.390 -1.062 -0.670 0.865 0.140 RESID 86 (E): 0.992 -0.029 0.640 -1.293 -1.658 0.818 RESID 87 (I): -3.034 0.015 -0.249 1.032 -0.198 -0.653 RESID 88 (V): 1.677 0.051 0.287 -0.527 2.482 0.785 RESID 89 (G): -0.019 ----- 0.368 -0.929 ----- 0.559 RESID 90 (A): 4.891 -0.350 1.795 1.533 -2.442 0.237 RESID 91 (N): -2.491 -0.254 -0.595 -0.290 0.389 -0.010 RESID 92 (D): -2.033 -0.407 -0.164 -0.023 -1.078 -0.228 RESID 93 (L): 3.242 -0.586 0.091 0.403 -1.026 -0.604 RESID 94 (V): 5.525 -0.506 -0.205 1.007 -0.807 0.316 RESID 95 (L): -0.743 -0.283 0.505 -0.075 -1.089 0.344 RESID 96 (M): -2.168 -0.206 -0.196 0.129 0.695 -0.101 RESID 97 (S): -2.750 -0.122 -0.422 0.128 -0.351 -0.055 RESID 98 (N): 1.714 -0.288 -0.228 -0.054 1.428 0.032 RESID 99 (Q): -2.239 0.329 1.034 0.154 0.259 1.082 RESID 100 (V): -2.122 -0.023 -0.634 -0.721 -0.947 0.265 RESID 101 (Q): 0.445 -0.047 -0.501 0.843 1.495 0.314 RESID 102 (V): 5.303 -0.090 -1.535 -0.507 -0.833 0.451 RESID 103 (Q): 0.845 0.381 -0.423 -0.595 2.186 -0.139 RESID 104 (K): -2.972 0.145 -0.152 -0.789 2.761 0.151 RESID 105 (V): -2.226 0.975 0.097 -1.435 1.341 -0.144 RESID 106 (Y): -1.851 0.114 -1.839 -0.512 1.243 0.020 RESID 107 (V): -2.441 -0.152 ----- ----- ----- -0.591 RESID 108 (H): 0.675 -0.432 -0.272 1.983 -0.969 -0.791 RESID 109 (D): 5.113 -0.161 -0.605 -0.569 -0.767 -0.331 RESID 110 (E): -0.696 -0.121 -0.976 -1.496 -0.423 -0.315 RESID 111 (N): 0.504 -0.106 -0.709 -1.016 -0.412 -0.464 RESID 112 (N): 0.918 -0.386 -0.321 0.032 -1.120 -0.246 RESID 113 (L): 3.184 0.456 0.858 -1.019 -0.240 1.057 RESID 114 (I): 3.440 -0.100 -0.942 0.370 0.714 0.317 RESID 115 (G): 1.550 ----- -1.152 -1.585 ----- -0.162 RESID 116 (S): 0.479 0.030 -1.036 -1.380 0.117 0.006 RESID 117 (D): 1.297 -0.088 0.778 -0.403 -0.295 -0.008 RESID 118 (Q): 3.530 -0.254 -1.973 0.771 -1.303 0.361 RESID 119 (E): -0.575 -0.252 0.305 0.905 -0.111 -0.073 RESID 120 (A): -0.840 -0.229 0.574 0.109 -0.624 -0.307 RESID 121 (A): -1.766 -0.000 -2.611 0.041 -0.695 0.042 RESID 122 (Q): 1.893 -0.133 ----- 0.308 -0.650 -0.337 RESID 123 (L): 1.441 -0.073 0.527 0.646 0.837 0.790 RESID 124 (R): -1.764 -0.173 1.291 0.188 -0.008 -0.076 RESID 125 (S): -1.246 -0.103 2.866 -1.923 -0.458 -0.508 RESID 126 (E): 0.854 -0.250 ----- ----- ----- 0.253 RESID 127 (M): 2.522 -0.312 ----- ----- ----- -0.091 RESID 129 (R): 0.169 -0.210 ----- ----- ----- -0.703 RESID 130 (D): 0.070 -0.188 ----- -0.680 0.359 0.213 RESID 131 (L): 0.542 -0.145 ----- ----- ----- 0.711 RESID 132 (I): 0.494 -0.159 ----- 0.387 -0.048 0.721 RESID 133 (Q): 2.157 -0.029 ----- 0.062 -0.748 0.560 RESID 134 (Q): 1.319 -0.238 ----- 1.865 0.645 0.388 RESID 135 (L): -0.965 -0.472 -0.731 0.943 -0.240 0.125 RESID 136 (S): -1.588 -0.126 ----- 1.084 -0.077 0.021 RESID 137 (M): -2.613 -0.144 1.988 -0.129 -0.336 0.542 RESID 138 (R): -0.110 -0.164 1.444 -0.337 -0.714 0.187 RESID 139 (L): -0.637 -0.154 -0.085 -0.480 0.659 -0.041 RESID 140 (Q): -0.307 -0.850 -1.360 -0.481 -0.079 0.398 RESID 141 (A): -2.410 -0.414 0.910 0.768 -0.351 -0.536 RESID 142 (L): -4.150 -0.190 0.989 0.297 -1.027 -0.341 RESID 143 (T): -5.223 -0.116 -0.205 -0.822 -0.350 -0.526 RESID 144 (P): ----- -0.253 ----- 0.278 -0.001 ----- RESID 145 (A): -3.764 0.007 ----- -0.303 -0.120 -0.439 RESID 146 (Q): 0.416 -0.030 1.157 -0.389 -0.014 -0.011 RESID 147 (L): 1.550 -0.140 -0.739 0.353 -1.338 0.343 RESID 148 (D): 0.199 0.083 1.132 -1.040 -0.928 0.084 RESID 149 (E): 1.607 0.071 -0.339 -0.293 -0.441 -0.757 RESID 150 (A): -0.614 -0.082 1.093 0.145 -0.603 0.244 RESID 151 (Q): 1.933 -0.189 -0.592 0.810 -0.458 0.695 RESID 152 (R): 0.868 -0.021 1.495 1.144 0.560 -0.164 RESID 153 (Q): 0.099 -0.159 0.537 0.399 0.323 0.104 RESID 154 (A): -0.146 0.122 1.501 -0.084 0.400 0.668 RESID 155 (E): 0.667 -0.083 2.562 -0.192 -0.471 0.340 RESID 156 (A): 0.232 -0.005 1.553 -0.561 -0.604 -0.304 RESID 157 (K): 0.209 -0.058 -0.024 -0.284 -0.880 0.146 RESID 158 (A): -0.072 -0.306 ----- -0.354 -0.554 -0.357 RESID 159 (K): -0.366 -0.088 ----- -0.072 -0.066 0.096 RESID 160 (A): -0.587 0.145 ----- -1.081 -0.143 -0.596 RESID 161 (E): 0.121 0.043 ----- -0.848 0.243 0.057 RESID 162 (A): -1.059 -0.000 0.018 -0.930 0.003 0.249 RESID 163 (E): -0.399 -0.006 -3.778 -1.171 0.223 -0.441 RESID 164 (A): 1.545 0.014 -1.770 -0.362 -0.499 -0.128 RESID 165 (L): 0.075 0.015 2.487 0.374 -0.272 0.441 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 154 Average Difference: -0.078 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 169 Average Difference: 0.105 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 127 Average Difference: -0.032 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 149 Average Difference: 0.119 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 141 Average Difference: 0.144 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 156 Average Difference: -0.019 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.416 -0.106 RESID 2 (T): CA 61.706 61.706 62.229 -0.523 RESID 2 (T): CB 69.609 69.609 69.551 0.058 RESID 3 (S): N 118.064 118.064 115.900 2.164 RESID 3 (S): HA 4.359 4.359 4.180 0.179 RESID 3 (S): CA 58.304 58.304 58.213 0.091 RESID 3 (S): CB 63.690 63.690 63.125 0.565 RESID 3 (S): H 8.353 8.353 8.517 -0.164 RESID 4 (G): N 110.234 110.234 107.716 2.518 RESID 4 (G): C 173.807 173.807 172.065 1.742 RESID 4 (G): CA 45.102 45.102 44.462 0.640 RESID 4 (G): H 8.297 8.297 7.633 0.664 RESID 5 (F): N 119.802 119.802 119.780 0.022 RESID 5 (F): HA 4.455 4.455 4.911 -0.456 RESID 5 (F): C 175.572 175.572 174.782 0.790 RESID 5 (F): CA 57.673 57.673 56.551 1.122 RESID 5 (F): CB 39.368 39.368 41.778 -2.410 RESID 5 (F): H 8.001 8.001 8.211 -0.210 RESID 6 (Q): N 121.797 121.797 121.079 0.718 RESID 6 (Q): HA 4.152 4.152 4.614 -0.462 RESID 6 (Q): C 175.394 175.394 175.264 0.130 RESID 6 (Q): CA 55.373 55.373 55.339 0.034 RESID 6 (Q): CB 29.344 29.344 29.499 -0.155 RESID 6 (Q): H 8.126 8.126 8.451 -0.325 RESID 7 (L): N 123.090 123.090 121.854 1.236 RESID 7 (L): HA 4.173 4.173 4.353 -0.180 RESID 7 (L): C 177.178 177.178 177.155 0.023 RESID 7 (L): CA 54.949 54.949 54.213 0.736 RESID 7 (L): CB 42.091 42.091 42.702 -0.611 RESID 7 (L): H 8.069 8.069 8.444 -0.375 RESID 8 (R): N 121.287 121.287 120.438 0.849 RESID 8 (R): HA 4.212 4.212 4.321 -0.109 RESID 8 (R): C 176.619 176.619 175.954 0.665 RESID 8 (R): CA 55.897 55.897 55.851 0.046 RESID 8 (R): CB 30.661 30.661 30.253 0.408 RESID 8 (R): H 8.186 8.186 8.236 -0.050 RESID 9 (G): N 109.515 109.515 108.649 0.866 RESID 9 (G): C 174.132 174.132 173.834 0.298 RESID 9 (G): CA 45.028 45.028 44.918 0.110 RESID 9 (G): H 8.300 8.300 8.166 0.134 RESID 10 (L): N 121.183 121.183 123.160 -1.977 RESID 10 (L): HA 4.198 4.198 4.465 -0.267 RESID 10 (L): C 178.097 178.097 177.524 0.573 RESID 10 (L): CA 55.038 55.038 55.308 -0.270 RESID 10 (L): CB 42.136 42.136 42.604 -0.468 RESID 10 (L): H 8.073 8.073 8.108 -0.035 RESID 11 (G): N 108.847 108.847 111.257 -2.410 RESID 11 (G): C 174.052 174.052 173.510 0.542 RESID 11 (G): CA 45.232 45.232 44.870 0.362 RESID 11 (G): H 8.336 8.336 8.416 -0.080 RESID 12 (D): N 120.222 120.222 121.200 -0.978 RESID 12 (D): HA 4.468 4.468 4.921 -0.453 RESID 12 (D): C 176.006 176.006 175.520 0.486 RESID 12 (D): CA 54.242 54.242 53.706 0.536 RESID 12 (D): CB 41.060 41.060 41.514 -0.453 RESID 12 (D): H 8.022 8.022 7.913 0.109 RESID 13 (A): N 123.447 123.447 126.770 -3.323 RESID 13 (A): HA 4.162 4.162 4.647 -0.485 RESID 13 (A): C 177.090 177.090 175.612 1.478 RESID 13 (A): CA 52.277 52.277 51.518 0.759 RESID 13 (A): CB 19.080 19.080 21.113 -2.033 RESID 13 (A): H 7.995 7.995 8.300 -0.305 RESID 14 (Q): N 118.303 118.303 118.678 -0.375 RESID 14 (Q): HA 4.168 4.168 4.735 -0.567 RESID 14 (Q): C 175.612 175.612 174.803 0.809 RESID 14 (Q): CA 55.507 55.507 55.290 0.217 RESID 14 (Q): CB 29.694 29.694 29.572 0.122 RESID 14 (Q): H 8.059 8.059 8.298 -0.239 RESID 15 (F): N 120.772 120.772 124.766 -3.994 RESID 15 (F): HA 4.478 4.478 4.602 -0.124 RESID 15 (F): C 175.191 175.191 175.753 -0.562 RESID 15 (F): CA 57.533 57.533 57.706 -0.173 RESID 15 (F): CB 39.711 39.711 39.890 -0.179 RESID 15 (F): H 8.393 8.393 8.766 -0.373 RESID 16 (A): N 124.369 124.369 123.933 0.436 RESID 16 (A): HA 4.280 4.280 4.190 0.090 RESID 16 (A): C 178.344 178.344 176.679 1.665 RESID 16 (A): CA 52.709 52.709 52.906 -0.197 RESID 16 (A): CB 19.694 19.694 19.272 0.422 RESID 16 (A): H 8.360 8.360 8.210 0.150 RESID 17 (L): N 118.975 118.975 118.843 0.132 RESID 17 (L): HA 4.152 4.152 4.462 -0.310 RESID 17 (L): C 175.721 175.721 177.149 -1.428 RESID 17 (L): CA 54.861 54.861 54.734 0.126 RESID 17 (L): CB 42.144 42.144 41.757 0.387 RESID 17 (L): H 8.024 8.024 8.146 -0.122 RESID 18 (K): N 119.377 119.377 120.929 -1.552 RESID 18 (K): HA 4.270 4.270 4.436 -0.166 RESID 18 (K): C 176.878 176.878 175.345 1.533 RESID 18 (K): CA 56.104 56.104 56.230 -0.126 RESID 18 (K): CB 33.190 33.190 33.921 -0.731 RESID 18 (K): H 8.336 8.336 8.762 -0.426 RESID 19 (E): N 116.692 116.692 117.469 -0.777 RESID 19 (E): HA 5.536 5.536 5.619 -0.083 RESID 19 (E): C 174.309 174.309 174.178 0.131 RESID 19 (E): CA 54.139 54.139 55.026 -0.887 RESID 19 (E): CB 33.104 33.104 33.550 -0.446 RESID 19 (E): H 7.583 7.583 7.521 0.062 RESID 20 (I): N 118.582 118.582 121.808 -3.226 RESID 20 (I): HA 4.134 4.134 4.591 -0.457 RESID 20 (I): C 170.838 170.838 172.942 -2.104 RESID 20 (I): CA 59.802 59.802 59.631 0.171 RESID 20 (I): CB 41.892 41.892 42.785 -0.894 RESID 20 (I): H 8.576 8.576 8.330 0.246 RESID 21 (D): N 124.133 124.133 127.591 -3.458 RESID 21 (D): HA 4.911 4.911 5.209 -0.298 RESID 21 (D): C 175.743 175.743 174.901 0.842 RESID 21 (D): CA 52.395 52.395 52.522 -0.127 RESID 21 (D): CB 42.369 42.369 42.558 -0.189 RESID 21 (D): H 7.474 7.474 8.093 -0.619 RESID 22 (V): N 124.603 124.603 127.108 -2.505 RESID 22 (V): HA 4.875 4.875 4.273 0.602 RESID 22 (V): C 173.856 173.856 174.733 -0.877 RESID 22 (V): CA 61.099 61.099 61.817 -0.718 RESID 22 (V): CB 33.753 33.753 31.811 1.942 RESID 22 (V): H 7.617 7.617 8.502 -0.885 RESID 23 (S): N 120.815 120.815 122.392 -1.577 RESID 23 (S): HA 4.492 4.492 4.831 -0.339 RESID 23 (S): C 173.878 173.878 172.336 1.542 RESID 23 (S): CA 56.950 56.950 56.499 0.451 RESID 23 (S): CB 65.420 65.420 66.572 -1.152 RESID 23 (S): H 8.836 8.836 8.718 0.118 RESID 24 (A): HA 4.772 4.772 5.233 -0.461 RESID 24 (A): CA 51.198 51.198 50.416 0.782 RESID 24 (A): CB 22.581 22.581 21.655 0.926 RESID 24 (A): H 8.473 8.473 8.377 0.096 RESID 25 (R): N 119.634 119.634 118.439 1.195 RESID 25 (R): HA 4.233 4.233 4.608 -0.375 RESID 25 (R): H 8.114 8.114 8.683 -0.569 RESID 27 (A): HA 4.216 4.216 3.968 0.248 RESID 27 (A): CA 52.094 52.094 52.780 -0.686 RESID 27 (A): CB 19.777 19.777 17.275 2.502 RESID 27 (A): H 7.639 7.639 8.723 -1.084 RESID 28 (Y): N 120.159 120.159 116.738 3.421 RESID 28 (Y): HA 4.565 4.565 4.578 -0.013 RESID 28 (Y): CA 56.894 56.894 55.750 1.144 RESID 28 (Y): CB 37.977 37.977 38.623 -0.646 RESID 28 (Y): H 8.322 8.322 7.746 0.576 RESID 29 (G): N 121.412 121.412 109.023 12.389 RESID 29 (G): CA 38.585 38.585 42.770 -4.185 RESID 29 (G): H 7.987 7.987 8.366 -0.379 RESID 30 (P): HA 4.130 4.130 4.478 -0.348 RESID 30 (P): CA 64.975 64.975 64.575 0.400 RESID 30 (P): CB 31.632 31.632 31.953 -0.322 RESID 31 (T): N 114.835 114.835 113.008 1.827 RESID 31 (T): HA 3.545 3.545 4.526 -0.981 RESID 31 (T): CA 66.623 66.623 63.613 3.010 RESID 31 (T): CB 67.322 67.322 68.653 -1.331 RESID 31 (T): H 7.504 7.504 8.096 -0.592 RESID 32 (V): HA 3.188 3.188 3.845 -0.657 RESID 32 (V): CA 66.662 66.662 64.725 1.937 RESID 32 (V): CB 31.100 31.100 31.214 -0.114 RESID 33 (R): N 118.871 118.871 119.711 -0.840 RESID 33 (R): H 7.705 7.705 7.494 0.211 RESID 35 (L): N 122.452 122.452 119.798 2.654 RESID 35 (L): HA 3.913 3.913 4.013 -0.100 RESID 35 (L): CA 57.953 57.953 58.167 -0.214 RESID 35 (L): CB 41.577 41.577 41.813 -0.236 RESID 35 (L): H 8.414 8.414 7.435 0.979 RESID 36 (K): N 118.602 118.602 118.924 -0.322 RESID 36 (K): HA 3.629 3.629 3.897 -0.269 RESID 36 (K): C 177.646 177.646 178.670 -1.024 RESID 36 (K): CA 61.032 61.032 59.645 1.387 RESID 36 (K): CB 32.121 32.121 32.023 0.098 RESID 36 (K): H 8.346 8.346 7.469 0.877 RESID 37 (E): N 116.535 116.535 118.930 -2.395 RESID 37 (E): HA 3.938 3.938 4.076 -0.138 RESID 37 (E): C 178.917 178.917 179.290 -0.373 RESID 37 (E): CA 59.299 59.299 59.326 -0.027 RESID 37 (E): CB 29.525 29.525 29.205 0.320 RESID 37 (E): H 7.882 7.882 7.908 -0.026 RESID 38 (T): N 115.777 115.777 117.892 -2.115 RESID 38 (T): HA 3.885 3.885 3.968 -0.083 RESID 38 (T): C 177.078 177.078 176.740 0.338 RESID 38 (T): CA 67.083 67.083 67.293 -0.210 RESID 38 (T): CB 68.602 68.602 68.807 -0.205 RESID 38 (T): H 7.840 7.840 8.296 -0.457 RESID 39 (L): N 122.781 122.781 121.855 0.926 RESID 39 (L): HA 3.608 3.608 3.872 -0.264 RESID 39 (L): C 179.367 179.367 178.471 0.896 RESID 39 (L): CA 58.165 58.165 58.108 0.057 RESID 39 (L): CB 40.534 40.534 41.594 -1.060 RESID 39 (L): H 8.194 8.194 8.426 -0.232 RESID 40 (E): N 120.310 120.310 120.663 -0.353 RESID 40 (E): HA 4.336 4.336 4.234 0.102 RESID 40 (E): C 177.682 177.682 179.636 -1.954 RESID 40 (E): H 8.438 8.438 8.657 -0.219 RESID 41 (N): N 118.529 118.529 117.260 1.269 RESID 41 (N): HA 4.474 4.474 4.624 -0.150 RESID 41 (N): C 176.560 176.560 176.279 0.281 RESID 41 (N): CA 55.122 55.122 54.611 0.511 RESID 41 (N): CB 38.070 38.070 38.577 -0.507 RESID 41 (N): H 8.194 8.194 8.370 -0.176 RESID 42 (S): N 114.049 114.049 114.214 -0.165 RESID 42 (S): HA 4.528 4.528 4.536 -0.008 RESID 42 (S): C 173.557 173.557 174.377 -0.820 RESID 42 (S): CA 58.546 58.546 58.196 0.350 RESID 42 (S): CB 64.011 64.011 63.757 0.254 RESID 42 (S): H 7.498 7.498 7.524 -0.026 RESID 43 (G): N 106.802 106.802 108.211 -1.409 RESID 43 (G): C 173.686 173.686 174.226 -0.540 RESID 43 (G): CA 45.214 45.214 45.323 -0.109 RESID 43 (G): H 7.611 7.611 7.628 -0.017 RESID 44 (V): N 122.979 122.979 123.101 -0.122 RESID 44 (V): HA 3.568 3.568 3.920 -0.352 RESID 44 (V): C 174.252 174.252 174.950 -0.698 RESID 44 (V): CA 61.475 61.475 62.810 -1.335 RESID 44 (V): CB 32.304 32.304 32.079 0.225 RESID 44 (V): H 7.590 7.590 7.664 -0.074 RESID 45 (K): N 126.342 126.342 127.340 -0.998 RESID 45 (K): HA 4.194 4.194 4.465 -0.271 RESID 45 (K): C 175.256 175.256 174.814 0.442 RESID 45 (K): CA 55.634 55.634 55.722 -0.088 RESID 45 (K): CB 32.767 32.767 33.524 -0.757 RESID 45 (K): H 7.809 7.809 7.965 -0.156 RESID 46 (V): N 128.519 128.519 125.928 2.591 RESID 46 (V): HA 5.094 5.094 4.967 0.127 RESID 46 (V): C 176.486 176.486 176.104 0.382 RESID 46 (V): CA 60.630 60.630 61.295 -0.665 RESID 46 (V): CB 30.644 30.644 33.117 -2.474 RESID 46 (V): H 8.546 8.546 8.617 -0.071 RESID 47 (T): N 122.092 122.092 120.650 1.442 RESID 47 (T): HA 4.745 4.745 4.783 -0.038 RESID 47 (T): C 173.200 173.200 174.731 -1.531 RESID 47 (T): CA 58.111 58.111 58.760 -0.649 RESID 47 (T): CB 68.945 68.945 71.034 -2.089 RESID 47 (T): H 8.209 8.209 8.127 0.082 RESID 48 (S): N 121.789 121.789 117.771 4.018 RESID 48 (S): HA 4.182 4.182 4.490 -0.308 RESID 48 (S): CA 59.922 59.922 60.290 -0.368 RESID 48 (S): CB 62.687 62.687 63.531 -0.844 RESID 48 (S): H 8.488 8.488 8.551 -0.063 RESID 49 (N): N 117.861 117.861 119.616 -1.755 RESID 49 (N): HA 4.619 4.619 4.895 -0.276 RESID 49 (N): CA 52.669 52.669 52.695 -0.026 RESID 49 (N): CB 38.134 38.134 38.439 -0.305 RESID 49 (N): H 7.971 7.971 7.706 0.265 RESID 50 (A): N 122.951 122.951 122.421 0.530 RESID 50 (A): HA 4.150 4.150 4.588 -0.438 RESID 50 (A): C 175.233 175.233 176.037 -0.804 RESID 50 (A): CA 50.398 50.398 49.702 0.696 RESID 50 (A): CB 18.450 18.450 19.205 -0.755 RESID 50 (A): H 6.921 6.921 7.623 -0.702 RESID 51 (P): HA 4.028 4.028 4.173 -0.145 RESID 51 (P): CA 63.151 63.151 63.917 -0.766 RESID 51 (P): CB 31.212 31.212 32.218 -1.006 RESID 52 (Y): N 112.004 112.004 115.905 -3.901 RESID 52 (Y): HA 5.101 5.101 5.055 0.046 RESID 52 (Y): C 174.249 174.249 174.812 -0.563 RESID 52 (Y): CA 55.799 55.799 56.743 -0.944 RESID 52 (Y): CB 40.342 40.342 40.651 -0.309 RESID 52 (Y): H 6.445 6.445 7.656 -1.211 RESID 53 (H): N 118.392 118.392 120.821 -2.429 RESID 53 (H): HA 4.968 4.968 4.955 0.013 RESID 53 (H): C 173.140 173.140 173.797 -0.657 RESID 53 (H): CA 53.622 53.622 55.218 -1.595 RESID 53 (H): CB 29.736 29.736 32.762 -3.026 RESID 53 (H): H 9.062 9.062 9.105 -0.043 RESID 54 (L): N 127.637 127.637 127.008 0.629 RESID 54 (L): HA 4.970 4.970 4.996 -0.026 RESID 54 (L): C 173.710 173.710 174.462 -0.752 RESID 54 (L): CA 54.094 54.094 53.010 1.084 RESID 54 (L): CB 42.933 42.933 43.316 -0.383 RESID 54 (L): H 9.400 9.400 8.617 0.783 RESID 55 (V): N 127.777 127.777 127.946 -0.169 RESID 55 (V): HA 4.471 4.471 4.673 -0.202 RESID 55 (V): C 176.429 176.429 175.050 1.379 RESID 55 (V): CA 60.351 60.351 61.193 -0.842 RESID 55 (V): CB 33.745 33.745 33.116 0.629 RESID 55 (V): H 9.320 9.320 8.727 0.593 RESID 56 (L): N 126.821 126.821 129.487 -2.666 RESID 56 (L): HA 4.472 4.472 4.762 -0.290 RESID 56 (L): C 175.541 175.541 177.160 -1.619 RESID 56 (L): CA 54.196 54.196 55.158 -0.962 RESID 56 (L): CB 39.330 39.330 40.935 -1.605 RESID 56 (L): H 8.955 8.955 9.021 -0.066 RESID 57 (V): N 125.958 125.958 124.223 1.735 RESID 57 (V): HA 3.651 3.651 3.902 -0.251 RESID 57 (V): C 175.937 175.937 175.831 0.106 RESID 57 (V): CA 65.134 65.134 65.771 -0.637 RESID 57 (V): CB 32.593 32.593 32.274 0.319 RESID 57 (V): H 8.442 8.442 8.758 -0.316 RESID 58 (R): N 115.546 115.546 117.131 -1.585 RESID 58 (R): HA 4.490 4.490 4.530 -0.040 RESID 58 (R): C 173.341 173.341 173.258 0.083 RESID 58 (R): CA 57.178 57.178 55.831 1.347 RESID 58 (R): CB 33.209 33.209 32.994 0.215 RESID 58 (R): H 7.449 7.449 7.570 -0.121 RESID 59 (E): N 125.444 125.444 121.785 3.659 RESID 59 (E): HA 4.541 4.541 5.500 -0.959 RESID 59 (E): C 174.245 174.245 174.415 -0.170 RESID 59 (E): CA 54.957 54.957 54.851 0.106 RESID 59 (E): CB 32.329 32.329 32.523 -0.194 RESID 59 (E): H 8.128 8.128 8.690 -0.562 RESID 60 (D): N 124.104 124.104 124.662 -0.558 RESID 60 (D): HA 5.012 5.012 5.068 -0.056 RESID 60 (D): C 174.654 174.654 174.294 0.360 RESID 60 (D): CA 53.142 53.142 52.962 0.180 RESID 60 (D): CB 44.827 44.827 45.017 -0.190 RESID 60 (D): H 8.773 8.773 9.063 -0.290 RESID 61 (N): N 122.730 122.730 117.232 5.498 RESID 61 (N): HA 5.374 5.374 5.366 0.008 RESID 61 (N): CA 52.700 52.700 52.782 -0.082 RESID 61 (N): CB 41.045 41.045 39.925 1.120 RESID 61 (N): H 8.577 8.577 8.524 0.053 RESID 62 (Q): N 120.643 120.643 123.243 -2.600 RESID 62 (Q): HA 5.380 5.380 4.477 0.903 RESID 62 (Q): C 174.863 174.863 174.675 0.188 RESID 62 (Q): H 8.751 8.751 8.919 -0.168 RESID 63 (Q): N 122.150 122.150 124.231 -2.081 RESID 63 (Q): HA 5.290 5.290 4.685 0.605 RESID 63 (Q): C 174.012 174.012 175.086 -1.074 RESID 63 (Q): CA 54.792 54.792 54.561 0.231 RESID 63 (Q): CB 31.672 31.672 29.254 2.418 RESID 63 (Q): H 8.645 8.645 8.563 0.082 RESID 64 (R): N 122.735 122.735 125.174 -2.439 RESID 64 (R): HA 4.785 4.785 4.885 -0.100 RESID 64 (R): C 174.956 174.956 175.279 -0.323 RESID 64 (R): H 8.752 8.752 8.530 0.222 RESID 65 (T): N 119.873 119.873 114.161 5.712 RESID 65 (T): HA 4.380 4.380 4.578 -0.198 RESID 65 (T): C 174.269 174.269 175.380 -1.111 RESID 65 (T): CA 62.358 62.358 61.186 1.172 RESID 65 (T): CB 69.224 69.224 69.820 -0.596 RESID 65 (T): H 8.724 8.724 8.323 0.401 RESID 66 (V): N 124.436 124.436 119.158 5.278 RESID 66 (V): HA 3.990 3.990 4.221 -0.231 RESID 66 (V): C 175.264 175.264 175.745 -0.481 RESID 66 (V): CA 61.905 61.905 61.884 0.021 RESID 66 (V): CB 33.196 33.196 32.345 0.851 RESID 66 (V): H 8.432 8.432 8.368 0.064 RESID 67 (S): N 115.742 115.742 113.450 2.292 RESID 67 (S): HA 4.390 4.390 4.077 0.313 RESID 67 (S): C 173.446 173.446 173.666 -0.220 RESID 67 (S): CA 57.238 57.238 59.510 -2.272 RESID 67 (S): CB 63.944 63.944 62.884 1.060 RESID 67 (S): H 7.786 7.786 7.917 -0.131 RESID 68 (Y): N 122.316 122.316 118.001 4.315 RESID 68 (Y): HA 4.637 4.637 4.863 -0.226 RESID 68 (Y): C 176.250 176.250 175.253 0.997 RESID 68 (Y): CA 57.300 57.300 56.334 0.966 RESID 68 (Y): CB 39.203 39.203 39.146 0.057 RESID 68 (Y): H 8.319 8.319 8.148 0.171 RESID 69 (T): N 115.073 115.073 114.555 0.518 RESID 69 (T): HA 4.183 4.183 4.433 -0.250 RESID 69 (T): C 175.237 175.237 175.872 -0.635 RESID 69 (T): CA 61.799 61.799 60.757 1.042 RESID 69 (T): CB 69.556 69.556 68.238 1.318 RESID 69 (T): H 8.396 8.396 8.432 -0.036 RESID 70 (G): N 110.945 110.945 116.849 -5.904 RESID 70 (G): C 174.230 174.230 174.282 -0.052 RESID 70 (G): CA 45.537 45.537 45.368 0.169 RESID 70 (G): H 8.011 8.011 8.866 -0.855 RESID 71 (S): N 114.877 114.877 118.955 -4.078 RESID 71 (S): HA 4.310 4.310 4.533 -0.223 RESID 71 (S): C 174.328 174.328 175.451 -1.123 RESID 71 (S): CA 57.934 57.934 56.740 1.194 RESID 71 (S): CB 63.469 63.469 64.353 -0.884 RESID 71 (S): H 7.956 7.956 8.066 -0.110 RESID 72 (A): N 124.801 124.801 129.218 -4.417 RESID 72 (A): HA 4.153 4.153 2.499 1.654 RESID 72 (A): C 177.606 177.606 177.356 0.250 RESID 72 (A): CA 52.640 52.640 53.153 -0.513 RESID 72 (A): CB 18.699 18.699 18.027 0.672 RESID 72 (A): H 8.275 8.275 8.656 -0.381 RESID 73 (R): N 117.620 117.620 117.094 0.526 RESID 73 (R): HA 4.171 4.171 4.290 -0.119 RESID 73 (R): C 176.083 176.083 176.659 -0.576 RESID 73 (R): CA 55.869 55.869 55.518 0.351 RESID 73 (R): CB 30.504 30.504 30.720 -0.216 RESID 73 (R): H 7.976 7.976 7.481 0.495 RESID 74 (G): N 108.468 108.468 108.126 0.342 RESID 74 (G): C 172.603 172.603 174.084 -1.481 RESID 74 (G): H 7.846 7.846 7.764 0.082 RESID 75 (A): N 123.096 123.096 120.705 2.391 RESID 75 (A): HA 4.283 4.283 4.513 -0.230 RESID 75 (A): CA 51.829 51.829 51.391 0.438 RESID 75 (A): CB 20.165 20.165 19.946 0.219 RESID 75 (A): H 8.083 8.083 7.504 0.579 RESID 76 (E): N 119.605 119.605 119.065 0.540 RESID 76 (E): HA 4.324 4.324 4.307 0.017 RESID 76 (E): C 175.019 175.019 174.111 0.908 RESID 76 (E): H 7.982 7.982 8.123 -0.141 RESID 77 (F): N 121.913 121.913 117.510 4.403 RESID 77 (F): HA 5.114 5.114 4.985 0.129 RESID 77 (F): C 173.621 173.621 174.300 -0.679 RESID 77 (F): CA 55.713 55.713 56.882 -1.169 RESID 77 (F): CB 42.341 42.341 42.999 -0.658 RESID 77 (F): H 8.884 8.884 8.734 0.150 RESID 78 (E): N 121.292 121.292 121.864 -0.572 RESID 78 (E): HA 4.945 4.945 5.312 -0.367 RESID 78 (E): C 175.562 175.562 174.312 1.250 RESID 78 (E): CA 54.596 54.596 55.758 -1.162 RESID 78 (E): CB 33.447 33.447 34.412 -0.965 RESID 78 (E): H 9.108 9.108 8.724 0.384 RESID 79 (L): N 131.195 131.195 126.350 4.845 RESID 79 (L): HA 5.170 5.170 5.463 -0.293 RESID 79 (L): C 175.730 175.730 175.816 -0.086 RESID 79 (L): CA 53.741 53.741 53.718 0.023 RESID 79 (L): CB 43.627 43.627 46.261 -2.634 RESID 79 (L): H 9.534 9.534 9.396 0.138 RESID 80 (T): N 116.461 116.461 119.508 -3.047 RESID 80 (T): HA 5.072 5.072 4.984 0.088 RESID 80 (T): C 173.854 173.854 173.137 0.717 RESID 80 (T): CA 61.613 61.613 61.523 0.090 RESID 80 (T): CB 71.007 71.007 70.730 0.277 RESID 80 (T): H 8.533 8.533 8.245 0.288 RESID 81 (N): N 127.035 127.035 125.620 1.415 RESID 81 (N): HA 5.582 5.582 5.542 0.040 RESID 81 (N): C 173.309 173.309 174.192 -0.883 RESID 81 (N): CA 51.878 51.878 52.445 -0.567 RESID 81 (N): CB 42.000 42.000 42.346 -0.346 RESID 81 (N): H 8.817 8.817 9.068 -0.251 RESID 82 (T): N 118.340 118.340 119.714 -1.374 RESID 82 (T): HA 5.222 5.222 5.037 0.185 RESID 82 (T): C 174.330 174.330 172.912 1.418 RESID 82 (T): CA 60.911 60.911 61.989 -1.077 RESID 82 (T): CB 71.607 71.607 71.102 0.505 RESID 82 (T): H 8.594 8.594 9.156 -0.562 RESID 83 (I): N 122.912 122.912 127.511 -4.599 RESID 83 (I): HA 4.900 4.900 4.849 0.051 RESID 83 (I): C 174.633 174.633 174.289 0.344 RESID 83 (I): CA 60.624 60.624 59.671 0.953 RESID 83 (I): CB 42.031 42.031 39.637 2.394 RESID 83 (I): H 8.867 8.867 9.163 -0.296 RESID 84 (N): N 126.491 126.491 126.005 0.486 RESID 84 (N): HA 5.207 5.207 4.897 0.310 RESID 84 (N): C 173.972 173.972 174.105 -0.133 RESID 84 (N): CA 52.704 52.704 53.141 -0.437 RESID 84 (N): CB 40.130 40.130 40.631 -0.501 RESID 84 (N): H 8.782 8.782 8.936 -0.154 RESID 85 (Y): N 120.162 120.162 118.250 1.912 RESID 85 (Y): HA 5.731 5.731 5.506 0.225 RESID 85 (Y): C 172.303 172.303 173.345 -1.042 RESID 85 (Y): CA 55.193 55.193 55.602 -0.409 RESID 85 (Y): CB 42.431 42.431 41.947 0.484 RESID 85 (Y): H 8.895 8.895 8.813 0.082 RESID 86 (E): N 118.783 118.783 119.560 -0.777 RESID 86 (E): HA 5.003 5.003 4.973 0.030 RESID 86 (E): C 175.468 175.468 174.633 0.835 RESID 86 (E): CA 53.763 53.763 54.210 -0.447 RESID 86 (E): CB 33.572 33.572 34.780 -1.208 RESID 86 (E): H 9.161 9.161 8.742 0.419 RESID 87 (I): N 119.716 119.716 124.410 -4.694 RESID 87 (I): HA 5.164 5.164 5.208 -0.044 RESID 87 (I): C 174.776 174.776 174.891 -0.115 RESID 87 (I): CA 59.359 59.359 58.208 1.151 RESID 87 (I): CB 37.917 37.917 38.236 -0.319 RESID 87 (I): H 8.490 8.490 9.062 -0.572 RESID 88 (V): N 129.762 129.762 127.845 1.917 RESID 88 (V): HA 4.742 4.742 4.834 -0.092 RESID 88 (V): C 176.193 176.193 175.751 0.442 RESID 88 (V): CA 60.898 60.898 60.942 -0.044 RESID 88 (V): CB 35.056 35.056 33.325 1.730 RESID 88 (V): H 9.662 9.662 8.532 1.130 RESID 89 (G): N 114.762 114.762 116.070 -1.308 RESID 89 (G): C 173.163 173.163 173.386 -0.223 RESID 89 (G): CA 43.544 43.544 44.057 -0.513 RESID 89 (G): H 8.925 8.925 9.106 -0.181 RESID 90 (A): N 125.419 125.419 121.924 3.495 RESID 90 (A): HA 4.220 4.220 4.640 -0.420 RESID 90 (A): C 178.666 178.666 176.688 1.978 RESID 90 (A): CA 52.315 52.315 50.419 1.895 RESID 90 (A): CB 18.586 18.586 20.645 -2.059 RESID 90 (A): H 8.218 8.218 8.714 -0.496 RESID 91 (N): N 114.731 114.731 116.123 -1.392 RESID 91 (N): HA 4.171 4.171 4.340 -0.169 RESID 91 (N): C 173.716 173.716 174.224 -0.508 RESID 91 (N): CA 54.306 54.306 54.454 -0.148 RESID 91 (N): CB 36.930 36.930 36.960 -0.030 RESID 91 (N): H 8.834 8.834 8.918 -0.084 RESID 92 (D): N 110.149 110.149 113.509 -3.360 RESID 92 (D): HA 3.812 3.812 4.192 -0.380 RESID 92 (D): C 175.028 175.028 175.163 -0.135 RESID 92 (D): CA 55.519 55.519 55.107 0.412 RESID 92 (D): CB 39.173 39.173 40.312 -1.139 RESID 92 (D): H 8.272 8.272 8.375 -0.103 RESID 93 (L): N 119.334 119.334 121.301 -1.967 RESID 93 (L): HA 4.171 4.171 4.521 -0.350 RESID 93 (L): C 175.940 175.940 175.955 -0.015 RESID 93 (L): CA 54.728 54.728 55.133 -0.405 RESID 93 (L): CB 42.249 42.249 43.396 -1.147 RESID 93 (L): H 7.043 7.043 7.702 -0.659 RESID 94 (V): N 125.271 125.271 126.194 -0.923 RESID 94 (V): HA 3.713 3.713 4.152 -0.439 RESID 94 (V): C 175.993 175.993 176.118 -0.125 RESID 94 (V): CA 64.195 64.195 63.861 0.334 RESID 94 (V): CB 31.253 31.253 31.983 -0.730 RESID 94 (V): H 8.502 8.502 8.413 0.089 RESID 95 (L): N 127.142 127.142 128.373 -1.231 RESID 95 (L): HA 4.159 4.159 4.429 -0.270 RESID 95 (L): C 177.361 177.361 176.650 0.711 RESID 95 (L): CA 55.684 55.684 56.457 -0.773 RESID 95 (L): CB 42.454 42.454 42.955 -0.501 RESID 95 (L): H 9.377 9.377 9.097 0.280 RESID 96 (M): N 112.901 112.901 115.498 -2.597 RESID 96 (M): HA 4.532 4.532 4.736 -0.204 RESID 96 (M): C 173.518 173.518 173.767 -0.249 RESID 96 (M): CA 54.981 54.981 54.806 0.175 RESID 96 (M): CB 36.740 36.740 36.395 0.345 RESID 96 (M): H 7.480 7.480 7.529 -0.049 RESID 97 (S): N 115.785 115.785 118.153 -2.368 RESID 97 (S): HA 4.844 4.844 4.997 -0.153 RESID 97 (S): C 172.748 172.748 173.132 -0.384 RESID 97 (S): CA 56.707 56.707 56.900 -0.193 RESID 97 (S): CB 64.406 64.406 65.338 -0.932 RESID 97 (S): H 8.326 8.326 8.417 -0.091 RESID 98 (N): N 122.291 122.291 120.762 1.529 RESID 98 (N): HA 4.498 4.498 4.774 -0.276 RESID 98 (N): C 172.093 172.093 172.277 -0.184 RESID 98 (N): CA 52.115 52.115 52.877 -0.762 RESID 98 (N): CB 42.543 42.543 41.125 1.418 RESID 98 (N): H 8.071 8.071 8.221 -0.150 RESID 99 (Q): N 117.458 117.458 118.958 -1.500 RESID 99 (Q): HA 5.498 5.498 4.897 0.601 RESID 99 (Q): C 175.264 175.264 174.034 1.230 RESID 99 (Q): CA 54.123 54.123 54.186 -0.063 RESID 99 (Q): CB 32.595 32.595 32.636 -0.041 RESID 99 (Q): H 9.254 9.254 8.193 1.061 RESID 100 (V): N 116.230 116.230 117.284 -1.054 RESID 100 (V): HA 4.677 4.677 4.709 -0.032 RESID 100 (V): C 173.634 173.634 174.173 -0.539 RESID 100 (V): CA 59.652 59.652 60.651 -0.999 RESID 100 (V): CB 34.169 34.169 35.006 -0.837 RESID 100 (V): H 8.727 8.727 8.614 0.113 RESID 101 (Q): N 122.155 122.155 121.526 0.629 RESID 101 (Q): HA 5.372 5.372 5.338 0.034 RESID 101 (Q): C 173.897 173.897 174.205 -0.308 RESID 101 (Q): CA 54.764 54.764 53.981 0.783 RESID 101 (Q): CB 34.185 34.185 32.806 1.379 RESID 101 (Q): H 8.600 8.600 8.318 0.282 RESID 102 (V): N 121.390 121.390 114.916 6.474 RESID 102 (V): HA 4.478 4.478 4.605 -0.127 RESID 102 (V): C 172.571 172.571 174.108 -1.537 RESID 102 (V): CA 60.239 60.239 60.483 -0.244 RESID 102 (V): CB 35.081 35.081 35.608 -0.527 RESID 102 (V): H 8.599 8.599 8.436 0.163 RESID 103 (Q): N 124.059 124.059 123.501 0.558 RESID 103 (Q): HA 5.609 5.609 5.127 0.482 RESID 103 (Q): C 174.976 174.976 175.341 -0.365 RESID 103 (Q): CA 54.219 54.219 54.430 -0.211 RESID 103 (Q): CB 33.577 33.577 30.874 2.703 RESID 103 (Q): H 8.321 8.321 8.423 -0.102 RESID 104 (K): N 123.508 123.508 125.260 -1.752 RESID 104 (K): HA 4.657 4.657 4.718 -0.061 RESID 104 (K): C 174.236 174.236 174.521 -0.285 RESID 104 (K): CA 54.326 54.326 54.103 0.223 RESID 104 (K): CB 37.702 37.702 34.894 2.808 RESID 104 (K): H 8.919 8.919 8.379 0.540 RESID 105 (V): N 121.315 121.315 121.729 -0.414 RESID 105 (V): HA 5.112 5.112 4.543 0.569 RESID 105 (V): C 175.505 175.505 175.250 0.255 RESID 105 (V): CA 60.630 60.630 60.408 0.222 RESID 105 (V): CB 33.812 33.812 34.038 -0.226 RESID 105 (V): H 8.260 8.260 8.385 -0.125 RESID 106 (Y): N 126.079 126.079 126.791 -0.712 RESID 106 (Y): HA 4.810 4.810 4.684 0.126 RESID 106 (Y): C 172.305 172.305 175.160 -2.855 RESID 106 (Y): CA 56.004 56.004 57.296 -1.292 RESID 106 (Y): CB 41.395 41.395 40.189 1.206 RESID 106 (Y): H 9.063 9.063 9.086 -0.023 RESID 107 (V): N 122.345 122.345 121.193 1.152 RESID 107 (V): HA 4.317 4.317 4.162 0.155 RESID 107 (V): H 8.061 8.061 8.361 -0.300 RESID 108 (H): N 126.177 126.177 127.057 -0.880 RESID 108 (H): HA 4.519 4.519 4.873 -0.354 RESID 108 (H): C 173.558 173.558 173.921 -0.363 RESID 108 (H): CA 55.670 55.670 55.449 0.221 RESID 108 (H): CB 31.110 31.110 30.513 0.597 RESID 108 (H): H 8.704 8.704 8.317 0.387 RESID 109 (D): N 126.532 126.532 123.608 2.924 RESID 109 (D): HA 4.477 4.477 4.818 -0.341 RESID 109 (D): C 176.580 176.580 175.618 0.962 RESID 109 (D): CA 52.732 52.732 52.967 -0.235 RESID 109 (D): CB 41.649 41.649 44.142 -2.493 RESID 109 (D): H 8.189 8.189 8.549 -0.360 RESID 110 (E): N 123.526 123.526 122.236 1.290 RESID 110 (E): HA 3.909 3.909 4.143 -0.234 RESID 110 (E): C 176.637 176.637 178.285 -1.648 RESID 110 (E): CA 57.604 57.604 59.135 -1.531 RESID 110 (E): CB 29.328 29.328 30.068 -0.740 RESID 110 (E): H 8.583 8.583 8.921 -0.338 RESID 111 (N): N 116.052 116.052 117.214 -1.162 RESID 111 (N): HA 4.560 4.560 4.587 -0.027 RESID 111 (N): C 174.960 174.960 176.616 -1.656 RESID 111 (N): CA 53.556 53.556 55.191 -1.635 RESID 111 (N): CB 38.658 38.658 38.940 -0.282 RESID 111 (N): H 8.381 8.381 8.077 0.304 RESID 112 (N): N 118.383 118.383 118.151 0.232 RESID 112 (N): HA 4.599 4.599 4.970 -0.371 RESID 112 (N): C 175.021 175.021 175.321 -0.300 RESID 112 (N): CA 52.453 52.453 52.140 0.313 RESID 112 (N): CB 38.144 38.144 38.291 -0.147 RESID 112 (N): H 7.698 7.698 8.828 -1.130 RESID 113 (L): N 123.168 123.168 121.800 1.368 RESID 113 (L): HA 4.059 4.059 4.382 -0.323 RESID 113 (L): C 178.231 178.231 177.707 0.524 RESID 113 (L): CA 56.547 56.547 57.851 -1.304 RESID 113 (L): CB 41.602 41.602 42.389 -0.787 RESID 113 (L): H 8.318 8.318 7.327 0.991 RESID 114 (I): N 118.587 118.587 114.958 3.629 RESID 114 (I): HA 3.987 3.987 4.209 -0.222 RESID 114 (I): C 177.277 177.277 178.270 -0.993 RESID 114 (I): CA 61.888 61.888 62.057 -0.169 RESID 114 (I): CB 38.014 38.014 38.387 -0.373 RESID 114 (I): H 7.903 7.903 7.807 0.096 RESID 115 (G): N 110.527 110.527 108.133 2.394 RESID 115 (G): C 175.309 175.309 175.985 -0.676 RESID 115 (G): CA 45.748 45.748 47.211 -1.463 RESID 115 (G): H 8.091 8.091 8.509 -0.418 RESID 116 (S): N 116.817 116.817 116.530 0.287 RESID 116 (S): HA 4.274 4.274 4.328 -0.054 RESID 116 (S): C 175.338 175.338 175.998 -0.660 RESID 116 (S): CA 60.457 60.457 61.364 -0.906 RESID 116 (S): CB 63.087 63.087 62.931 0.156 RESID 116 (S): H 8.274 8.274 8.206 0.068 RESID 117 (D): N 121.707 121.707 121.137 0.570 RESID 117 (D): HA 4.353 4.353 4.291 0.062 RESID 117 (D): C 178.565 178.565 177.614 0.951 RESID 117 (D): CA 56.480 56.480 56.875 -0.395 RESID 117 (D): CB 40.113 40.113 40.561 -0.448 RESID 117 (D): H 8.478 8.478 7.830 0.648 RESID 118 (Q): N 120.557 120.557 117.486 3.071 RESID 118 (Q): HA 4.009 4.009 4.290 -0.281 RESID 118 (Q): C 176.125 176.125 178.296 -2.171 RESID 118 (Q): CA 58.435 58.435 57.316 1.119 RESID 118 (Q): CB 28.016 28.016 28.802 -0.785 RESID 118 (Q): H 8.000 8.000 7.580 0.420 RESID 119 (E): N 121.093 121.093 120.463 0.630 RESID 119 (E): HA 3.887 3.887 4.256 -0.369 RESID 119 (E): C 178.526 178.526 178.514 0.012 RESID 119 (E): CA 59.168 59.168 58.340 0.828 RESID 119 (E): CB 29.598 29.598 29.693 -0.095 RESID 119 (E): H 8.154 8.154 7.879 0.275 RESID 120 (A): N 121.017 121.017 122.603 -1.586 RESID 120 (A): HA 3.588 3.588 4.167 -0.579 RESID 120 (A): C 179.194 179.194 178.684 0.510 RESID 120 (A): CA 54.712 54.712 55.210 -0.498 RESID 120 (A): CB 17.532 17.532 18.153 -0.621 RESID 120 (A): H 8.022 8.022 8.157 -0.135 RESID 121 (A): N 119.511 119.511 120.264 -0.753 RESID 121 (A): HA 3.849 3.849 3.936 -0.087 RESID 121 (A): C 176.545 176.545 179.255 -2.710 RESID 121 (A): CA 54.999 54.999 54.842 0.158 RESID 121 (A): CB 17.817 17.817 18.216 -0.399 RESID 121 (A): H 7.716 7.716 8.008 -0.292 RESID 122 (Q): N 119.148 119.148 119.005 0.143 RESID 122 (Q): HA 3.973 3.973 4.112 -0.139 RESID 122 (Q): CA 58.553 58.553 58.544 0.010 RESID 122 (Q): CB 27.701 27.701 28.862 -1.161 RESID 122 (Q): H 7.938 7.938 8.228 -0.290 RESID 123 (L): N 121.146 121.146 119.940 1.206 RESID 123 (L): HA 3.956 3.956 4.048 -0.092 RESID 123 (L): C 179.344 179.344 178.933 0.411 RESID 123 (L): CA 57.763 57.763 57.905 -0.142 RESID 123 (L): CB 41.695 41.695 41.004 0.691 RESID 123 (L): H 7.900 7.900 7.543 0.357 RESID 124 (R): N 117.698 117.698 118.625 -0.927 RESID 124 (R): HA 3.876 3.876 3.982 -0.106 RESID 124 (R): C 179.699 179.699 178.705 0.994 RESID 124 (R): CA 59.587 59.587 59.121 0.466 RESID 124 (R): CB 29.571 29.571 29.550 0.021 RESID 124 (R): H 8.194 8.194 8.181 0.013 RESID 125 (S): N 115.296 115.296 116.000 -0.704 RESID 125 (S): HA 4.055 4.055 4.150 -0.095 RESID 125 (S): C 179.710 179.710 176.940 2.770 RESID 125 (S): CA 59.360 59.360 61.824 -2.464 RESID 125 (S): CB 62.382 62.382 62.569 -0.187 RESID 125 (S): H 7.784 7.784 8.347 -0.563 RESID 126 (E): N 123.239 123.239 122.148 1.091 RESID 126 (E): HA 3.890 3.890 4.123 -0.233 RESID 126 (E): H 7.961 7.961 7.754 0.207 RESID 127 (M): N 118.440 118.440 119.215 -0.775 RESID 127 (M): HA 3.891 3.891 4.320 -0.429 RESID 127 (M): H 8.409 8.409 8.298 0.111 RESID 129 (R): N 118.026 118.026 118.847 -0.821 RESID 129 (R): HA 3.848 3.848 4.064 -0.216 RESID 129 (R): H 7.579 7.579 8.122 -0.543 RESID 130 (D): N 120.072 120.072 120.542 -0.470 RESID 130 (D): HA 4.262 4.262 4.388 -0.126 RESID 130 (D): CA 57.362 57.362 57.620 -0.258 RESID 130 (D): CB 41.111 41.111 40.812 0.299 RESID 130 (D): H 7.946 7.946 7.592 0.354 RESID 131 (L): N 120.408 120.408 119.660 0.748 RESID 131 (L): HA 3.839 3.839 3.954 -0.115 RESID 131 (L): H 8.212 8.212 7.759 0.453 RESID 132 (I): N 118.499 118.499 117.434 1.065 RESID 132 (I): HA 3.440 3.440 3.670 -0.230 RESID 132 (I): CA 64.309 64.309 63.645 0.664 RESID 132 (I): CB 36.324 36.324 36.303 0.021 RESID 132 (I): H 8.183 8.183 7.491 0.692 RESID 133 (Q): N 121.151 121.151 118.993 2.158 RESID 133 (Q): HA 3.900 3.900 3.986 -0.086 RESID 133 (Q): CA 59.285 59.285 58.911 0.374 RESID 133 (Q): CB 27.720 27.720 28.094 -0.374 RESID 133 (Q): H 8.224 8.224 7.712 0.512 RESID 134 (Q): N 118.656 118.656 117.476 1.180 RESID 134 (Q): HA 3.898 3.898 4.152 -0.254 RESID 134 (Q): CA 59.616 59.616 57.399 2.217 RESID 134 (Q): CB 29.344 29.344 28.616 0.728 RESID 134 (Q): H 8.377 8.377 8.029 0.348 RESID 135 (L): N 120.442 120.442 121.073 -0.631 RESID 135 (L): HA 3.623 3.623 4.055 -0.432 RESID 135 (L): C 178.231 178.231 179.031 -0.800 RESID 135 (L): CA 58.204 58.204 57.532 0.672 RESID 135 (L): CB 41.891 41.891 42.044 -0.153 RESID 135 (L): H 8.327 8.327 8.332 -0.005 RESID 136 (S): N 113.641 113.641 115.388 -1.747 RESID 136 (S): HA 3.840 3.840 4.048 -0.208 RESID 136 (S): CA 62.681 62.681 61.313 1.368 RESID 136 (S): CB 62.853 62.853 62.708 0.145 RESID 136 (S): H 8.411 8.411 8.280 0.131 RESID 137 (M): N 118.314 118.314 119.766 -1.452 RESID 137 (M): HA 3.962 3.962 4.105 -0.143 RESID 137 (M): C 179.626 179.626 178.120 1.506 RESID 137 (M): CA 58.585 58.585 58.831 -0.246 RESID 137 (M): CB 32.167 32.167 32.307 -0.140 RESID 137 (M): H 8.069 8.069 7.494 0.575 RESID 138 (R): N 118.991 118.991 120.242 -1.251 RESID 138 (R): HA 3.946 3.946 4.161 -0.215 RESID 138 (R): C 179.878 179.878 177.659 2.219 RESID 138 (R): CA 58.280 58.280 58.472 -0.192 RESID 138 (R): CB 28.946 28.946 29.525 -0.579 RESID 138 (R): H 7.798 7.798 7.667 0.131 RESID 139 (L): N 118.356 118.356 119.004 -0.648 RESID 139 (L): HA 3.910 3.910 4.083 -0.173 RESID 139 (L): C 178.953 178.953 179.272 -0.319 RESID 139 (L): CA 56.982 56.982 57.511 -0.529 RESID 139 (L): CB 41.620 41.620 41.883 -0.263 RESID 139 (L): H 7.844 7.844 7.629 0.215 RESID 140 (Q): N 118.057 118.057 118.876 -0.819 RESID 140 (Q): HA 3.336 3.336 4.319 -0.983 RESID 140 (Q): C 175.613 175.613 176.895 -1.282 RESID 140 (Q): CA 58.180 58.180 58.442 -0.262 RESID 140 (Q): CB 28.471 28.471 28.762 -0.291 RESID 140 (Q): H 7.957 7.957 7.730 0.227 RESID 141 (A): N 116.954 116.954 121.002 -4.048 RESID 141 (A): HA 4.142 4.142 4.583 -0.441 RESID 141 (A): C 177.784 177.784 176.729 1.055 RESID 141 (A): CA 51.959 51.959 51.266 0.693 RESID 141 (A): CB 19.007 19.007 19.645 -0.638 RESID 141 (A): H 6.866 6.866 7.505 -0.639 RESID 142 (L): N 117.770 117.770 120.994 -3.224 RESID 142 (L): HA 4.513 4.513 4.435 0.078 RESID 142 (L): C 176.673 176.673 176.010 0.663 RESID 142 (L): CA 54.505 54.505 54.926 -0.421 RESID 142 (L): CB 43.211 43.211 43.508 -0.297 RESID 142 (L): H 6.987 6.987 7.390 -0.403 RESID 143 (T): N 109.535 109.535 113.641 -4.106 RESID 143 (T): HA 4.781 4.781 4.706 0.075 RESID 143 (T): C 173.488 173.488 173.516 -0.028 RESID 143 (T): CA 57.731 57.731 58.139 -0.408 RESID 143 (T): CB 69.561 69.561 69.967 -0.406 RESID 143 (T): H 7.460 7.460 7.782 -0.322 RESID 144 (P): HA 3.980 3.980 4.090 -0.110 RESID 144 (P): CA 65.546 65.546 65.283 0.263 RESID 144 (P): CB 31.597 31.597 31.571 0.026 RESID 145 (A): N 117.211 117.211 119.984 -2.773 RESID 145 (A): HA 4.056 4.056 3.975 0.081 RESID 145 (A): CA 55.023 55.023 55.431 -0.408 RESID 145 (A): CB 18.087 18.087 18.259 -0.172 RESID 145 (A): H 7.993 7.993 8.504 -0.511 RESID 146 (Q): N 118.478 118.478 118.327 0.151 RESID 146 (Q): HA 3.963 3.963 4.247 -0.284 RESID 146 (Q): C 179.928 179.928 178.820 1.108 RESID 146 (Q): CA 58.349 58.349 58.625 -0.276 RESID 146 (Q): CB 28.591 28.591 28.683 -0.092 RESID 146 (Q): H 7.718 7.718 7.923 -0.205 RESID 147 (L): N 121.575 121.575 120.234 1.341 RESID 147 (L): HA 3.808 3.808 4.023 -0.215 RESID 147 (L): C 178.060 178.060 178.815 -0.755 RESID 147 (L): CA 57.753 57.753 57.568 0.185 RESID 147 (L): CB 40.179 40.179 41.486 -1.307 RESID 147 (L): H 7.731 7.731 7.579 0.152 RESID 148 (D): N 120.271 120.271 120.389 -0.118 RESID 148 (D): HA 4.438 4.438 4.372 0.066 RESID 148 (D): C 179.343 179.343 178.364 0.979 RESID 148 (D): CA 57.107 57.107 58.350 -1.243 RESID 148 (D): CB 40.248 40.248 41.408 -1.160 RESID 148 (D): H 8.679 8.679 8.569 0.110 RESID 149 (E): N 120.247 120.247 119.064 1.183 RESID 149 (E): HA 4.112 4.112 4.109 0.003 RESID 149 (E): C 178.408 178.408 178.667 -0.259 RESID 149 (E): CA 58.770 58.770 59.107 -0.337 RESID 149 (E): CB 28.795 28.795 29.199 -0.404 RESID 149 (E): H 7.736 7.736 8.543 -0.807 RESID 150 (A): N 121.954 121.954 122.123 -0.169 RESID 150 (A): HA 4.140 4.140 4.162 -0.022 RESID 150 (A): C 180.839 180.839 179.807 1.032 RESID 150 (A): CA 54.787 54.787 54.998 -0.211 RESID 150 (A): CB 17.769 17.769 18.327 -0.558 RESID 150 (A): H 7.992 7.992 7.964 0.028 RESID 151 (Q): N 121.355 121.355 119.175 2.180 RESID 151 (Q): HA 3.823 3.823 4.038 -0.215 RESID 151 (Q): C 177.510 177.510 178.280 -0.770 RESID 151 (Q): CA 59.430 59.430 58.685 0.745 RESID 151 (Q): CB 27.940 27.940 28.534 -0.594 RESID 151 (Q): H 8.782 8.782 8.017 0.765 RESID 152 (R): N 119.576 119.576 119.836 -0.260 RESID 152 (R): HA 4.020 4.020 3.877 0.143 RESID 152 (R): C 180.673 180.673 178.851 1.822 RESID 152 (R): CA 59.722 59.722 59.843 -0.121 RESID 152 (R): CB 30.129 30.129 30.090 0.038 RESID 152 (R): H 8.014 8.014 8.255 -0.241 RESID 153 (Q): N 118.474 118.474 117.979 0.495 RESID 153 (Q): HA 4.013 4.013 4.060 -0.047 RESID 153 (Q): C 178.810 178.810 178.207 0.603 RESID 153 (Q): CA 58.647 58.647 58.701 -0.054 RESID 153 (Q): CB 27.841 27.841 28.086 -0.245 RESID 153 (Q): H 8.281 8.281 8.617 -0.336 RESID 154 (A): N 123.366 123.366 122.704 0.662 RESID 154 (A): HA 4.148 4.148 4.094 0.054 RESID 154 (A): C 181.219 181.219 179.908 1.311 RESID 154 (A): CA 54.938 54.938 54.788 0.150 RESID 154 (A): CB 18.474 18.474 18.125 0.349 RESID 154 (A): H 8.379 8.379 7.694 0.685 RESID 155 (E): N 119.814 119.814 119.143 0.671 RESID 155 (E): HA 3.852 3.852 4.040 -0.188 RESID 155 (E): C 181.624 181.624 178.912 2.712 RESID 155 (E): CA 59.224 59.224 59.006 0.218 RESID 155 (E): CB 29.183 29.183 29.738 -0.555 RESID 155 (E): H 8.593 8.593 8.262 0.331 RESID 156 (A): N 121.979 121.979 122.876 -0.897 RESID 156 (A): HA 4.066 4.066 4.047 0.019 RESID 156 (A): C 180.926 180.926 179.265 1.661 RESID 156 (A): CA 54.703 54.703 55.452 -0.749 RESID 156 (A): CB 17.610 17.610 18.216 -0.606 RESID 156 (A): H 7.786 7.786 8.608 -0.822 RESID 157 (K): N 119.944 119.944 118.939 1.005 RESID 157 (K): HA 4.010 4.010 3.977 0.033 RESID 157 (K): C 178.564 178.564 178.304 0.260 RESID 157 (K): CA 58.684 58.684 59.436 -0.752 RESID 157 (K): CB 31.471 31.471 32.490 -1.019 RESID 157 (K): H 7.907 7.907 8.070 -0.163 RESID 158 (A): N 121.041 121.041 121.533 -0.492 RESID 158 (A): HA 4.091 4.091 4.059 0.032 RESID 158 (A): CA 54.712 54.712 55.314 -0.602 RESID 158 (A): CB 17.795 17.795 18.090 -0.295 RESID 158 (A): H 7.849 7.849 7.801 0.048 RESID 159 (K): N 118.733 118.733 119.163 -0.430 RESID 159 (K): HA 4.006 4.006 4.108 -0.102 RESID 159 (K): CA 58.720 58.720 58.755 -0.035 RESID 159 (K): CB 32.568 32.568 32.544 0.024 RESID 159 (K): H 7.886 7.886 8.159 -0.273 RESID 160 (A): N 121.395 121.395 122.759 -1.364 RESID 160 (A): HA 4.103 4.103 4.314 -0.211 RESID 160 (A): CA 54.342 54.342 55.011 -0.669 RESID 160 (A): CB 17.929 17.929 18.137 -0.208 RESID 160 (A): H 7.723 7.723 8.307 -0.584 RESID 161 (E): N 118.001 118.001 118.358 -0.357 RESID 161 (E): HA 3.996 3.996 3.997 -0.001 RESID 161 (E): CA 58.087 58.087 59.384 -1.297 RESID 161 (E): CB 29.453 29.453 29.198 0.254 RESID 161 (E): H 8.066 8.066 8.283 -0.217 RESID 162 (A): N 121.483 121.483 121.877 -0.394 RESID 162 (A): HA 4.103 4.103 4.123 -0.020 RESID 162 (A): C 180.513 180.513 178.809 1.704 RESID 162 (A): CA 53.743 53.743 54.759 -1.016 RESID 162 (A): CB 18.250 18.250 18.128 0.122 RESID 162 (A): H 7.719 7.719 7.388 0.331 RESID 163 (E): N 117.589 117.589 117.008 0.581 RESID 163 (E): HA 4.027 4.027 4.086 -0.059 RESID 163 (E): C 174.054 174.054 178.073 -4.019 RESID 163 (E): CA 57.185 57.185 58.353 -1.168 RESID 163 (E): CB 29.586 29.586 29.912 -0.326 RESID 163 (E): H 7.889 7.889 7.814 0.075 RESID 164 (A): N 121.791 121.791 121.160 0.631 RESID 164 (A): HA 4.162 4.162 4.225 -0.063 RESID 164 (A): C 176.384 176.384 178.032 -1.648 RESID 164 (A): CA 52.656 52.656 53.794 -1.137 RESID 164 (A): CB 18.655 18.655 19.458 -0.803 RESID 164 (A): H 7.586 7.586 7.775 -0.189 RESID 165 (L): N 119.834 119.834 118.607 1.227 RESID 165 (L): HA 4.221 4.221 4.295 -0.074 RESID 165 (L): C 179.010 179.010 175.804 3.206 RESID 165 (L): CA 54.951 54.951 54.545 0.406 RESID 165 (L): CB 41.906 41.906 42.625 -0.719 RESID 165 (L): H 7.675 7.675 7.689 -0.014 N HA C CA CB H RESID 3 (S): 2.164 0.179 ----- 0.091 0.565 -0.164 RESID 4 (G): 2.518 ----- 1.742 0.640 ----- 0.664 RESID 5 (F): 0.022 -0.456 0.790 1.122 -2.410 -0.210 RESID 6 (Q): 0.718 -0.462 0.130 0.034 -0.155 -0.325 RESID 7 (L): 1.236 -0.180 0.023 0.736 -0.611 -0.375 RESID 8 (R): 0.849 -0.109 0.665 0.046 0.408 -0.050 RESID 9 (G): 0.866 ----- 0.298 0.110 ----- 0.134 RESID 10 (L): -1.977 -0.267 0.573 -0.270 -0.468 -0.035 RESID 11 (G): -2.410 ----- 0.542 0.362 ----- -0.080 RESID 12 (D): -0.978 -0.453 0.486 0.536 -0.453 0.109 RESID 13 (A): -3.323 -0.485 1.478 0.759 -2.033 -0.305 RESID 14 (Q): -0.375 -0.567 0.809 0.217 0.122 -0.239 RESID 15 (F): -3.994 -0.124 -0.562 -0.173 -0.179 -0.373 RESID 16 (A): 0.436 0.090 1.665 -0.197 0.422 0.150 RESID 17 (L): 0.132 -0.310 -1.428 0.126 0.387 -0.122 RESID 18 (K): -1.552 -0.166 1.533 -0.126 -0.731 -0.426 RESID 19 (E): -0.777 -0.083 0.131 -0.887 -0.446 0.062 RESID 20 (I): -3.226 -0.457 -2.104 0.171 -0.894 0.246 RESID 21 (D): -3.458 -0.298 0.842 -0.127 -0.189 -0.619 RESID 22 (V): -2.505 0.602 -0.877 -0.718 1.942 -0.885 RESID 23 (S): -1.577 -0.339 1.542 0.451 -1.152 0.118 RESID 24 (A): ----- -0.461 ----- 0.782 0.926 0.096 RESID 25 (R): 1.195 -0.375 ----- ----- ----- -0.569 RESID 27 (A): ----- 0.248 ----- -0.686 2.502 -1.084 RESID 28 (Y): 3.421 -0.013 ----- 1.144 -0.646 0.576 RESID 29 (G): 12.389 ----- ----- -4.185 ----- -0.379 RESID 30 (P): ----- -0.348 ----- 0.400 -0.322 ----- RESID 31 (T): 1.827 -0.981 ----- 3.010 -1.331 -0.592 RESID 32 (V): ----- -0.657 ----- 1.937 -0.114 ----- RESID 33 (R): -0.840 ----- ----- ----- ----- 0.211 RESID 35 (L): 2.654 -0.100 ----- -0.214 -0.236 0.979 RESID 36 (K): -0.322 -0.269 -1.024 1.387 0.098 0.877 RESID 37 (E): -2.395 -0.138 -0.373 -0.027 0.320 -0.026 RESID 38 (T): -2.115 -0.083 0.338 -0.210 -0.205 -0.457 RESID 39 (L): 0.926 -0.264 0.896 0.057 -1.060 -0.232 RESID 40 (E): -0.353 0.102 -1.954 ----- ----- -0.219 RESID 41 (N): 1.269 -0.150 0.281 0.511 -0.507 -0.176 RESID 42 (S): -0.165 -0.008 -0.820 0.350 0.254 -0.026 RESID 43 (G): -1.409 ----- -0.540 -0.109 ----- -0.017 RESID 44 (V): -0.122 -0.352 -0.698 -1.335 0.225 -0.074 RESID 45 (K): -0.998 -0.271 0.442 -0.088 -0.757 -0.156 RESID 46 (V): 2.591 0.127 0.382 -0.665 -2.474 -0.071 RESID 47 (T): 1.442 -0.038 -1.531 -0.649 -2.089 0.082 RESID 48 (S): 4.018 -0.308 ----- -0.368 -0.844 -0.063 RESID 49 (N): -1.755 -0.276 ----- -0.026 -0.305 0.265 RESID 50 (A): 0.530 -0.438 -0.804 0.696 -0.755 -0.702 RESID 51 (P): ----- -0.145 ----- -0.766 -1.006 ----- RESID 52 (Y): -3.901 0.046 -0.563 -0.944 -0.309 -1.211 RESID 53 (H): -2.429 0.013 -0.657 -1.595 -3.026 -0.043 RESID 54 (L): 0.629 -0.026 -0.752 1.084 -0.383 0.783 RESID 55 (V): -0.169 -0.202 1.379 -0.842 0.629 0.593 RESID 56 (L): -2.666 -0.290 -1.619 -0.962 -1.605 -0.066 RESID 57 (V): 1.735 -0.251 0.106 -0.637 0.319 -0.316 RESID 58 (R): -1.585 -0.040 0.083 1.347 0.215 -0.121 RESID 59 (E): 3.659 -0.959 -0.170 0.106 -0.194 -0.562 RESID 60 (D): -0.558 -0.056 0.360 0.180 -0.190 -0.290 RESID 61 (N): 5.498 0.008 ----- -0.082 1.120 0.053 RESID 62 (Q): -2.600 0.903 0.188 ----- ----- -0.168 RESID 63 (Q): -2.081 0.605 -1.074 0.231 2.418 0.082 RESID 64 (R): -2.439 -0.100 -0.323 ----- ----- 0.222 RESID 65 (T): 5.712 -0.198 -1.111 1.172 -0.596 0.401 RESID 66 (V): 5.278 -0.231 -0.481 0.021 0.851 0.064 RESID 67 (S): 2.292 0.313 -0.220 -2.272 1.060 -0.131 RESID 68 (Y): 4.315 -0.226 0.997 0.966 0.057 0.171 RESID 69 (T): 0.518 -0.250 -0.635 1.042 1.318 -0.036 RESID 70 (G): -5.904 ----- -0.052 0.169 ----- -0.855 RESID 71 (S): -4.078 -0.223 -1.123 1.194 -0.884 -0.110 RESID 72 (A): -4.417 1.654 0.250 -0.513 0.672 -0.381 RESID 73 (R): 0.526 -0.119 -0.576 0.351 -0.216 0.495 RESID 74 (G): 0.342 ----- -1.481 ----- ----- 0.082 RESID 75 (A): 2.391 -0.230 ----- 0.438 0.219 0.579 RESID 76 (E): 0.540 0.017 0.908 ----- ----- -0.141 RESID 77 (F): 4.403 0.129 -0.679 -1.169 -0.658 0.150 RESID 78 (E): -0.572 -0.367 1.250 -1.162 -0.965 0.384 RESID 79 (L): 4.845 -0.293 -0.086 0.023 -2.634 0.138 RESID 80 (T): -3.047 0.088 0.717 0.090 0.277 0.288 RESID 81 (N): 1.415 0.040 -0.883 -0.567 -0.346 -0.251 RESID 82 (T): -1.374 0.185 1.418 -1.077 0.505 -0.562 RESID 83 (I): -4.599 0.051 0.344 0.953 2.394 -0.296 RESID 84 (N): 0.486 0.310 -0.133 -0.437 -0.501 -0.154 RESID 85 (Y): 1.912 0.225 -1.042 -0.409 0.484 0.082 RESID 86 (E): -0.777 0.030 0.835 -0.447 -1.208 0.419 RESID 87 (I): -4.694 -0.044 -0.115 1.151 -0.319 -0.572 RESID 88 (V): 1.917 -0.092 0.442 -0.044 1.730 1.130 RESID 89 (G): -1.308 ----- -0.223 -0.513 ----- -0.181 RESID 90 (A): 3.495 -0.420 1.978 1.895 -2.059 -0.496 RESID 91 (N): -1.392 -0.169 -0.508 -0.148 -0.030 -0.084 RESID 92 (D): -3.360 -0.380 -0.135 0.412 -1.139 -0.103 RESID 93 (L): -1.967 -0.350 -0.015 -0.405 -1.147 -0.659 RESID 94 (V): -0.923 -0.439 -0.125 0.334 -0.730 0.089 RESID 95 (L): -1.231 -0.270 0.711 -0.773 -0.501 0.280 RESID 96 (M): -2.597 -0.204 -0.249 0.175 0.345 -0.049 RESID 97 (S): -2.368 -0.153 -0.384 -0.193 -0.932 -0.091 RESID 98 (N): 1.529 -0.276 -0.184 -0.762 1.418 -0.150 RESID 99 (Q): -1.500 0.601 1.230 -0.063 -0.041 1.061 RESID 100 (V): -1.054 -0.032 -0.539 -0.999 -0.837 0.113 RESID 101 (Q): 0.629 0.034 -0.308 0.783 1.379 0.282 RESID 102 (V): 6.474 -0.127 -1.537 -0.244 -0.527 0.163 RESID 103 (Q): 0.558 0.482 -0.365 -0.211 2.703 -0.102 RESID 104 (K): -1.752 -0.061 -0.285 0.223 2.808 0.540 RESID 105 (V): -0.414 0.569 0.255 0.222 -0.226 -0.125 RESID 106 (Y): -0.712 0.126 -2.855 -1.292 1.206 -0.023 RESID 107 (V): 1.152 0.155 ----- ----- ----- -0.300 RESID 108 (H): -0.880 -0.354 -0.363 0.221 0.597 0.387 RESID 109 (D): 2.924 -0.341 0.962 -0.235 -2.493 -0.360 RESID 110 (E): 1.290 -0.234 -1.648 -1.531 -0.740 -0.338 RESID 111 (N): -1.162 -0.027 -1.656 -1.635 -0.282 0.304 RESID 112 (N): 0.232 -0.371 -0.300 0.313 -0.147 -1.130 RESID 113 (L): 1.368 -0.323 0.524 -1.304 -0.787 0.991 RESID 114 (I): 3.629 -0.222 -0.993 -0.169 -0.373 0.096 RESID 115 (G): 2.394 ----- -0.676 -1.463 ----- -0.418 RESID 116 (S): 0.287 -0.054 -0.660 -0.906 0.156 0.068 RESID 117 (D): 0.570 0.062 0.951 -0.395 -0.448 0.648 RESID 118 (Q): 3.071 -0.281 -2.171 1.119 -0.785 0.420 RESID 119 (E): 0.630 -0.369 0.012 0.828 -0.095 0.275 RESID 120 (A): -1.586 -0.579 0.510 -0.498 -0.621 -0.135 RESID 121 (A): -0.753 -0.087 -2.710 0.158 -0.399 -0.292 RESID 122 (Q): 0.143 -0.139 ----- 0.010 -1.161 -0.290 RESID 123 (L): 1.206 -0.092 0.411 -0.142 0.691 0.357 RESID 124 (R): -0.927 -0.106 0.994 0.466 0.021 0.013 RESID 125 (S): -0.704 -0.095 2.770 -2.464 -0.187 -0.563 RESID 126 (E): 1.091 -0.233 ----- ----- ----- 0.207 RESID 127 (M): -0.775 -0.429 ----- ----- ----- 0.111 RESID 129 (R): -0.821 -0.216 ----- ----- ----- -0.543 RESID 130 (D): -0.470 -0.126 ----- -0.258 0.299 0.354 RESID 131 (L): 0.748 -0.115 ----- ----- ----- 0.453 RESID 132 (I): 1.065 -0.230 ----- 0.664 0.021 0.692 RESID 133 (Q): 2.158 -0.086 ----- 0.374 -0.374 0.512 RESID 134 (Q): 1.180 -0.254 ----- 2.217 0.728 0.348 RESID 135 (L): -0.631 -0.432 -0.800 0.672 -0.153 -0.005 RESID 136 (S): -1.747 -0.208 ----- 1.368 0.145 0.131 RESID 137 (M): -1.452 -0.143 1.506 -0.246 -0.140 0.575 RESID 138 (R): -1.251 -0.215 2.219 -0.192 -0.579 0.131 RESID 139 (L): -0.648 -0.173 -0.319 -0.529 -0.263 0.215 RESID 140 (Q): -0.819 -0.983 -1.282 -0.262 -0.291 0.227 RESID 141 (A): -4.048 -0.441 1.055 0.693 -0.638 -0.639 RESID 142 (L): -3.224 0.078 0.663 -0.421 -0.297 -0.403 RESID 143 (T): -4.106 0.075 -0.028 -0.408 -0.406 -0.322 RESID 144 (P): ----- -0.110 ----- 0.263 0.026 ----- RESID 145 (A): -2.773 0.081 ----- -0.408 -0.172 -0.511 RESID 146 (Q): 0.151 -0.284 1.108 -0.276 -0.092 -0.205 RESID 147 (L): 1.341 -0.215 -0.755 0.185 -1.307 0.152 RESID 148 (D): -0.118 0.066 0.979 -1.243 -1.160 0.110 RESID 149 (E): 1.183 0.003 -0.259 -0.337 -0.404 -0.807 RESID 150 (A): -0.169 -0.022 1.032 -0.211 -0.558 0.028 RESID 151 (Q): 2.180 -0.215 -0.770 0.745 -0.594 0.765 RESID 152 (R): -0.260 0.143 1.822 -0.121 0.038 -0.241 RESID 153 (Q): 0.495 -0.047 0.603 -0.054 -0.245 -0.336 RESID 154 (A): 0.662 0.054 1.311 0.150 0.349 0.685 RESID 155 (E): 0.671 -0.188 2.712 0.218 -0.555 0.331 RESID 156 (A): -0.897 0.019 1.661 -0.749 -0.606 -0.822 RESID 157 (K): 1.005 0.033 0.260 -0.752 -1.019 -0.163 RESID 158 (A): -0.492 0.032 ----- -0.602 -0.295 0.048 RESID 159 (K): -0.430 -0.102 ----- -0.035 0.024 -0.273 RESID 160 (A): -1.364 -0.211 ----- -0.669 -0.208 -0.584 RESID 161 (E): -0.357 -0.001 ----- -1.297 0.254 -0.217 RESID 162 (A): -0.394 -0.020 1.704 -1.016 0.122 0.331 RESID 163 (E): 0.581 -0.059 -4.019 -1.168 -0.326 0.075 RESID 164 (A): 0.631 -0.063 -1.648 -1.137 -0.803 -0.189 RESID 165 (L): 1.227 -0.074 3.206 0.406 -0.719 -0.014 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 154 Average Difference: 0.005 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 169 Average Difference: 0.120 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 127 Average Difference: -0.022 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 149 Average Difference: 0.087 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 141 Average Difference: 0.209 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 156 Average Difference: 0.027 +/- 0.424 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.870 -0.560 RESID 2 (T): CA 61.706 61.706 61.561 0.145 RESID 2 (T): CB 69.609 69.609 69.801 -0.192 RESID 3 (S): N 118.064 118.064 118.401 -0.337 RESID 3 (S): HA 4.359 4.359 5.033 -0.674 RESID 3 (S): CA 58.304 58.304 57.737 0.567 RESID 3 (S): CB 63.690 63.690 66.510 -2.820 RESID 3 (S): H 8.353 8.353 8.949 -0.596 RESID 4 (G): N 110.234 110.234 108.162 2.072 RESID 4 (G): C 173.807 173.807 172.735 1.072 RESID 4 (G): CA 45.102 45.102 44.866 0.236 RESID 4 (G): H 8.297 8.297 8.064 0.233 RESID 5 (F): N 119.802 119.802 116.201 3.601 RESID 5 (F): HA 4.455 4.455 5.024 -0.569 RESID 5 (F): C 175.572 175.572 174.081 1.491 RESID 5 (F): CA 57.673 57.673 57.298 0.375 RESID 5 (F): CB 39.368 39.368 40.128 -0.760 RESID 5 (F): H 8.001 8.001 7.392 0.609 RESID 6 (Q): N 121.797 121.797 122.929 -1.132 RESID 6 (Q): HA 4.152 4.152 4.697 -0.545 RESID 6 (Q): C 175.394 175.394 174.845 0.549 RESID 6 (Q): CA 55.373 55.373 55.138 0.235 RESID 6 (Q): CB 29.344 29.344 31.149 -1.805 RESID 6 (Q): H 8.126 8.126 8.620 -0.494 RESID 7 (L): N 123.090 123.090 121.487 1.603 RESID 7 (L): HA 4.173 4.173 4.733 -0.560 RESID 7 (L): C 177.178 177.178 176.710 0.468 RESID 7 (L): CA 54.949 54.949 54.047 0.902 RESID 7 (L): CB 42.091 42.091 42.761 -0.670 RESID 7 (L): H 8.069 8.069 8.406 -0.337 RESID 8 (R): N 121.287 121.287 120.967 0.320 RESID 8 (R): HA 4.212 4.212 4.430 -0.218 RESID 8 (R): C 176.619 176.619 176.692 -0.073 RESID 8 (R): CA 55.897 55.897 56.203 -0.306 RESID 8 (R): CB 30.661 30.661 30.810 -0.149 RESID 8 (R): H 8.186 8.186 8.246 -0.060 RESID 9 (G): N 109.515 109.515 108.966 0.549 RESID 9 (G): C 174.132 174.132 174.164 -0.032 RESID 9 (G): CA 45.028 45.028 45.972 -0.944 RESID 9 (G): H 8.300 8.300 8.252 0.048 RESID 10 (L): N 121.183 121.183 122.198 -1.015 RESID 10 (L): HA 4.198 4.198 4.518 -0.320 RESID 10 (L): C 178.097 178.097 177.662 0.435 RESID 10 (L): CA 55.038 55.038 54.611 0.427 RESID 10 (L): CB 42.136 42.136 43.113 -0.977 RESID 10 (L): H 8.073 8.073 7.694 0.379 RESID 11 (G): N 108.847 108.847 111.644 -2.797 RESID 11 (G): C 174.052 174.052 174.211 -0.159 RESID 11 (G): CA 45.232 45.232 45.829 -0.597 RESID 11 (G): H 8.336 8.336 8.439 -0.103 RESID 12 (D): N 120.222 120.222 119.084 1.138 RESID 12 (D): HA 4.468 4.468 4.678 -0.210 RESID 12 (D): C 176.006 176.006 174.599 1.407 RESID 12 (D): CA 54.242 54.242 54.818 -0.576 RESID 12 (D): CB 41.060 41.060 41.932 -0.872 RESID 12 (D): H 8.022 8.022 8.130 -0.108 RESID 13 (A): N 123.447 123.447 126.883 -3.436 RESID 13 (A): HA 4.162 4.162 4.543 -0.381 RESID 13 (A): C 177.090 177.090 176.495 0.595 RESID 13 (A): CA 52.277 52.277 52.328 -0.051 RESID 13 (A): CB 19.080 19.080 19.989 -0.909 RESID 13 (A): H 7.995 7.995 8.162 -0.167 RESID 14 (Q): N 118.303 118.303 119.602 -1.299 RESID 14 (Q): HA 4.168 4.168 4.656 -0.488 RESID 14 (Q): C 175.612 175.612 174.423 1.189 RESID 14 (Q): CA 55.507 55.507 55.450 0.057 RESID 14 (Q): CB 29.694 29.694 29.756 -0.062 RESID 14 (Q): H 8.059 8.059 8.263 -0.204 RESID 15 (F): N 120.772 120.772 120.817 -0.045 RESID 15 (F): HA 4.478 4.478 4.839 -0.361 RESID 15 (F): C 175.191 175.191 176.238 -1.047 RESID 15 (F): CA 57.533 57.533 56.906 0.627 RESID 15 (F): CB 39.711 39.711 40.042 -0.331 RESID 15 (F): H 8.393 8.393 8.488 -0.095 RESID 16 (A): N 124.369 124.369 124.249 0.120 RESID 16 (A): HA 4.280 4.280 4.166 0.114 RESID 16 (A): C 178.344 178.344 177.180 1.164 RESID 16 (A): CA 52.709 52.709 53.434 -0.725 RESID 16 (A): CB 19.694 19.694 19.050 0.644 RESID 16 (A): H 8.360 8.360 8.585 -0.225 RESID 17 (L): N 118.975 118.975 118.272 0.703 RESID 17 (L): HA 4.152 4.152 4.434 -0.282 RESID 17 (L): C 175.721 175.721 177.258 -1.537 RESID 17 (L): CA 54.861 54.861 54.416 0.445 RESID 17 (L): CB 42.144 42.144 42.711 -0.567 RESID 17 (L): H 8.024 8.024 8.206 -0.182 RESID 18 (K): N 119.377 119.377 117.569 1.808 RESID 18 (K): HA 4.270 4.270 4.422 -0.152 RESID 18 (K): C 176.878 176.878 175.490 1.388 RESID 18 (K): CA 56.104 56.104 56.668 -0.564 RESID 18 (K): CB 33.190 33.190 34.262 -1.072 RESID 18 (K): H 8.336 8.336 8.526 -0.190 RESID 19 (E): N 116.692 116.692 120.506 -3.814 RESID 19 (E): HA 5.536 5.536 5.695 -0.159 RESID 19 (E): C 174.309 174.309 174.789 -0.480 RESID 19 (E): CA 54.139 54.139 54.999 -0.860 RESID 19 (E): CB 33.104 33.104 32.587 0.518 RESID 19 (E): H 7.583 7.583 7.764 -0.181 RESID 20 (I): N 118.582 118.582 122.702 -4.120 RESID 20 (I): HA 4.134 4.134 4.722 -0.588 RESID 20 (I): C 170.838 170.838 173.105 -2.267 RESID 20 (I): CA 59.802 59.802 59.854 -0.052 RESID 20 (I): CB 41.892 41.892 42.301 -0.409 RESID 20 (I): H 8.576 8.576 8.394 0.182 RESID 21 (D): N 124.133 124.133 127.089 -2.956 RESID 21 (D): HA 4.911 4.911 5.250 -0.339 RESID 21 (D): C 175.743 175.743 175.183 0.560 RESID 21 (D): CA 52.395 52.395 52.961 -0.565 RESID 21 (D): CB 42.369 42.369 43.423 -1.054 RESID 21 (D): H 7.474 7.474 8.118 -0.644 RESID 22 (V): N 124.603 124.603 126.933 -2.330 RESID 22 (V): HA 4.875 4.875 4.542 0.333 RESID 22 (V): C 173.856 173.856 175.389 -1.533 RESID 22 (V): CA 61.099 61.099 62.205 -1.106 RESID 22 (V): CB 33.753 33.753 31.614 2.139 RESID 22 (V): H 7.617 7.617 8.609 -0.992 RESID 23 (S): N 120.815 120.815 124.306 -3.491 RESID 23 (S): HA 4.492 4.492 4.863 -0.371 RESID 23 (S): C 173.878 173.878 172.494 1.384 RESID 23 (S): CA 56.950 56.950 57.053 -0.103 RESID 23 (S): CB 65.420 65.420 66.775 -1.355 RESID 23 (S): H 8.836 8.836 9.112 -0.276 RESID 24 (A): HA 4.772 4.772 5.265 -0.493 RESID 24 (A): CA 51.198 51.198 51.003 0.195 RESID 24 (A): CB 22.581 22.581 21.504 1.077 RESID 24 (A): H 8.473 8.473 8.432 0.041 RESID 25 (R): N 119.634 119.634 121.477 -1.843 RESID 25 (R): HA 4.233 4.233 4.706 -0.473 RESID 25 (R): H 8.114 8.114 8.927 -0.813 RESID 27 (A): HA 4.216 4.216 4.602 -0.386 RESID 27 (A): CA 52.094 52.094 51.553 0.541 RESID 27 (A): CB 19.777 19.777 20.708 -0.931 RESID 27 (A): H 7.639 7.639 8.131 -0.492 RESID 28 (Y): N 120.159 120.159 120.326 -0.167 RESID 28 (Y): HA 4.565 4.565 4.566 -0.001 RESID 28 (Y): CA 56.894 56.894 56.107 0.787 RESID 28 (Y): CB 37.977 37.977 37.419 0.559 RESID 28 (Y): H 8.322 8.322 8.437 -0.115 RESID 29 (G): N 121.412 121.412 113.123 8.289 RESID 29 (G): CA 38.585 38.585 43.085 -4.500 RESID 29 (G): H 7.987 7.987 7.973 0.014 RESID 30 (P): HA 4.130 4.130 4.261 -0.131 RESID 30 (P): CA 64.975 64.975 64.723 0.252 RESID 30 (P): CB 31.632 31.632 32.013 -0.381 RESID 31 (T): N 114.835 114.835 112.397 2.438 RESID 31 (T): HA 3.545 3.545 3.999 -0.454 RESID 31 (T): CA 66.623 66.623 66.022 0.601 RESID 31 (T): CB 67.322 67.322 68.487 -1.165 RESID 31 (T): H 7.504 7.504 7.784 -0.280 RESID 32 (V): HA 3.188 3.188 3.800 -0.612 RESID 32 (V): CA 66.662 66.662 65.612 1.050 RESID 32 (V): CB 31.100 31.100 31.421 -0.321 RESID 33 (R): N 118.871 118.871 120.699 -1.828 RESID 33 (R): H 7.705 7.705 7.307 0.398 RESID 35 (L): N 122.452 122.452 120.228 2.224 RESID 35 (L): HA 3.913 3.913 3.881 0.032 RESID 35 (L): CA 57.953 57.953 58.159 -0.206 RESID 35 (L): CB 41.577 41.577 41.587 -0.010 RESID 35 (L): H 8.414 8.414 8.161 0.253 RESID 36 (K): N 118.602 118.602 119.166 -0.564 RESID 36 (K): HA 3.629 3.629 3.858 -0.229 RESID 36 (K): C 177.646 177.646 179.086 -1.440 RESID 36 (K): CA 61.032 61.032 60.322 0.710 RESID 36 (K): CB 32.121 32.121 32.105 0.016 RESID 36 (K): H 8.346 8.346 7.542 0.804 RESID 37 (E): N 116.535 116.535 119.029 -2.494 RESID 37 (E): HA 3.938 3.938 4.029 -0.091 RESID 37 (E): C 178.917 178.917 179.243 -0.326 RESID 37 (E): CA 59.299 59.299 59.561 -0.262 RESID 37 (E): CB 29.525 29.525 29.614 -0.089 RESID 37 (E): H 7.882 7.882 8.048 -0.166 RESID 38 (T): N 115.777 115.777 117.428 -1.651 RESID 38 (T): HA 3.885 3.885 3.970 -0.085 RESID 38 (T): C 177.078 177.078 176.795 0.283 RESID 38 (T): CA 67.083 67.083 66.681 0.402 RESID 38 (T): CB 68.602 68.602 68.876 -0.274 RESID 38 (T): H 7.840 7.840 8.166 -0.326 RESID 39 (L): N 122.781 122.781 121.377 1.404 RESID 39 (L): HA 3.608 3.608 3.791 -0.183 RESID 39 (L): C 179.367 179.367 178.412 0.955 RESID 39 (L): CA 58.165 58.165 58.131 0.034 RESID 39 (L): CB 40.534 40.534 41.581 -1.047 RESID 39 (L): H 8.194 8.194 8.530 -0.336 RESID 40 (E): N 120.310 120.310 120.075 0.235 RESID 40 (E): HA 4.336 4.336 4.291 0.045 RESID 40 (E): C 177.682 177.682 179.686 -2.004 RESID 40 (E): H 8.438 8.438 8.640 -0.202 RESID 41 (N): N 118.529 118.529 117.790 0.739 RESID 41 (N): HA 4.474 4.474 4.573 -0.099 RESID 41 (N): C 176.560 176.560 177.054 -0.494 RESID 41 (N): CA 55.122 55.122 54.976 0.146 RESID 41 (N): CB 38.070 38.070 38.634 -0.564 RESID 41 (N): H 8.194 8.194 8.027 0.167 RESID 42 (S): N 114.049 114.049 113.692 0.357 RESID 42 (S): HA 4.528 4.528 4.512 0.016 RESID 42 (S): C 173.557 173.557 174.641 -1.084 RESID 42 (S): CA 58.546 58.546 57.859 0.687 RESID 42 (S): CB 64.011 64.011 63.221 0.790 RESID 42 (S): H 7.498 7.498 7.710 -0.212 RESID 43 (G): N 106.802 106.802 108.872 -2.070 RESID 43 (G): C 173.686 173.686 174.256 -0.570 RESID 43 (G): CA 45.214 45.214 45.265 -0.051 RESID 43 (G): H 7.611 7.611 7.577 0.034 RESID 44 (V): N 122.979 122.979 121.890 1.089 RESID 44 (V): HA 3.568 3.568 3.848 -0.280 RESID 44 (V): C 174.252 174.252 174.956 -0.704 RESID 44 (V): CA 61.475 61.475 63.031 -1.556 RESID 44 (V): CB 32.304 32.304 32.448 -0.144 RESID 44 (V): H 7.590 7.590 7.580 0.010 RESID 45 (K): N 126.342 126.342 124.501 1.841 RESID 45 (K): HA 4.194 4.194 4.607 -0.413 RESID 45 (K): C 175.256 175.256 174.319 0.937 RESID 45 (K): CA 55.634 55.634 54.920 0.714 RESID 45 (K): CB 32.767 32.767 34.852 -2.085 RESID 45 (K): H 7.809 7.809 8.669 -0.860 RESID 46 (V): N 128.519 128.519 125.244 3.275 RESID 46 (V): HA 5.094 5.094 4.954 0.140 RESID 46 (V): C 176.486 176.486 175.366 1.120 RESID 46 (V): CA 60.630 60.630 60.742 -0.112 RESID 46 (V): CB 30.644 30.644 33.582 -2.938 RESID 46 (V): H 8.546 8.546 8.647 -0.101 RESID 47 (T): N 122.092 122.092 120.667 1.425 RESID 47 (T): HA 4.745 4.745 4.839 -0.094 RESID 47 (T): C 173.200 173.200 174.430 -1.230 RESID 47 (T): CA 58.111 58.111 58.981 -0.870 RESID 47 (T): CB 68.945 68.945 71.070 -2.125 RESID 47 (T): H 8.209 8.209 7.990 0.219 RESID 48 (S): N 121.789 121.789 116.851 4.938 RESID 48 (S): HA 4.182 4.182 4.785 -0.603 RESID 48 (S): CA 59.922 59.922 59.782 0.140 RESID 48 (S): CB 62.687 62.687 63.901 -1.214 RESID 48 (S): H 8.488 8.488 8.558 -0.070 RESID 49 (N): N 117.861 117.861 119.144 -1.283 RESID 49 (N): HA 4.619 4.619 4.827 -0.208 RESID 49 (N): CA 52.669 52.669 52.075 0.594 RESID 49 (N): CB 38.134 38.134 39.040 -0.906 RESID 49 (N): H 7.971 7.971 7.849 0.122 RESID 50 (A): N 122.951 122.951 123.696 -0.745 RESID 50 (A): HA 4.150 4.150 4.356 -0.206 RESID 50 (A): C 175.233 175.233 176.312 -1.079 RESID 50 (A): CA 50.398 50.398 50.481 -0.083 RESID 50 (A): CB 18.450 18.450 18.403 0.047 RESID 50 (A): H 6.921 6.921 7.441 -0.520 RESID 51 (P): HA 4.028 4.028 4.116 -0.088 RESID 51 (P): CA 63.151 63.151 63.808 -0.657 RESID 51 (P): CB 31.212 31.212 32.120 -0.908 RESID 52 (Y): N 112.004 112.004 115.368 -3.364 RESID 52 (Y): HA 5.101 5.101 5.083 0.018 RESID 52 (Y): C 174.249 174.249 174.540 -0.291 RESID 52 (Y): CA 55.799 55.799 56.226 -0.427 RESID 52 (Y): CB 40.342 40.342 41.331 -0.989 RESID 52 (Y): H 6.445 6.445 7.401 -0.956 RESID 53 (H): N 118.392 118.392 120.026 -1.634 RESID 53 (H): HA 4.968 4.968 4.887 0.081 RESID 53 (H): C 173.140 173.140 174.031 -0.891 RESID 53 (H): CA 53.622 53.622 55.001 -1.379 RESID 53 (H): CB 29.736 29.736 32.355 -2.619 RESID 53 (H): H 9.062 9.062 9.126 -0.064 RESID 54 (L): N 127.637 127.637 127.074 0.563 RESID 54 (L): HA 4.970 4.970 5.113 -0.143 RESID 54 (L): C 173.710 173.710 174.818 -1.108 RESID 54 (L): CA 54.094 54.094 53.042 1.052 RESID 54 (L): CB 42.933 42.933 43.173 -0.240 RESID 54 (L): H 9.400 9.400 8.587 0.813 RESID 55 (V): N 127.777 127.777 124.650 3.127 RESID 55 (V): HA 4.471 4.471 5.148 -0.677 RESID 55 (V): C 176.429 176.429 174.762 1.667 RESID 55 (V): CA 60.351 60.351 59.527 0.824 RESID 55 (V): CB 33.745 33.745 32.610 1.135 RESID 55 (V): H 9.320 9.320 8.683 0.637 RESID 56 (L): N 126.821 126.821 129.103 -2.282 RESID 56 (L): HA 4.472 4.472 4.894 -0.422 RESID 56 (L): C 175.541 175.541 177.217 -1.676 RESID 56 (L): CA 54.196 54.196 54.939 -0.743 RESID 56 (L): CB 39.330 39.330 41.758 -2.428 RESID 56 (L): H 8.955 8.955 8.886 0.069 RESID 57 (V): N 125.958 125.958 124.931 1.027 RESID 57 (V): HA 3.651 3.651 4.027 -0.376 RESID 57 (V): C 175.937 175.937 175.932 0.005 RESID 57 (V): CA 65.134 65.134 64.818 0.316 RESID 57 (V): CB 32.593 32.593 32.344 0.249 RESID 57 (V): H 8.442 8.442 9.086 -0.644 RESID 58 (R): N 115.546 115.546 114.627 0.919 RESID 58 (R): HA 4.490 4.490 4.584 -0.094 RESID 58 (R): C 173.341 173.341 173.462 -0.121 RESID 58 (R): CA 57.178 57.178 55.154 2.024 RESID 58 (R): CB 33.209 33.209 34.503 -1.294 RESID 58 (R): H 7.449 7.449 7.368 0.081 RESID 59 (E): N 125.444 125.444 122.190 3.254 RESID 59 (E): HA 4.541 4.541 5.056 -0.515 RESID 59 (E): C 174.245 174.245 174.637 -0.392 RESID 59 (E): CA 54.957 54.957 55.516 -0.559 RESID 59 (E): CB 32.329 32.329 32.119 0.210 RESID 59 (E): H 8.128 8.128 8.744 -0.616 RESID 60 (D): N 124.104 124.104 127.316 -3.212 RESID 60 (D): HA 5.012 5.012 4.980 0.032 RESID 60 (D): C 174.654 174.654 174.255 0.399 RESID 60 (D): CA 53.142 53.142 53.319 -0.177 RESID 60 (D): CB 44.827 44.827 44.485 0.342 RESID 60 (D): H 8.773 8.773 8.813 -0.040 RESID 61 (N): N 122.730 122.730 118.444 4.286 RESID 61 (N): HA 5.374 5.374 5.268 0.106 RESID 61 (N): CA 52.700 52.700 52.336 0.364 RESID 61 (N): CB 41.045 41.045 40.048 0.997 RESID 61 (N): H 8.577 8.577 8.520 0.057 RESID 62 (Q): N 120.643 120.643 121.914 -1.271 RESID 62 (Q): HA 5.380 5.380 4.523 0.857 RESID 62 (Q): C 174.863 174.863 174.777 0.086 RESID 62 (Q): H 8.751 8.751 8.872 -0.121 RESID 63 (Q): N 122.150 122.150 121.196 0.954 RESID 63 (Q): HA 5.290 5.290 4.461 0.829 RESID 63 (Q): C 174.012 174.012 174.773 -0.761 RESID 63 (Q): CA 54.792 54.792 55.559 -0.768 RESID 63 (Q): CB 31.672 31.672 30.243 1.429 RESID 63 (Q): H 8.645 8.645 8.509 0.136 RESID 64 (R): N 122.735 122.735 127.148 -4.413 RESID 64 (R): HA 4.785 4.785 4.793 -0.008 RESID 64 (R): C 174.956 174.956 174.623 0.333 RESID 64 (R): H 8.752 8.752 8.800 -0.048 RESID 65 (T): N 119.873 119.873 115.602 4.271 RESID 65 (T): HA 4.380 4.380 4.735 -0.355 RESID 65 (T): C 174.269 174.269 175.357 -1.088 RESID 65 (T): CA 62.358 62.358 61.372 0.986 RESID 65 (T): CB 69.224 69.224 69.755 -0.531 RESID 65 (T): H 8.724 8.724 8.391 0.333 RESID 66 (V): N 124.436 124.436 119.886 4.550 RESID 66 (V): HA 3.990 3.990 4.175 -0.185 RESID 66 (V): C 175.264 175.264 175.867 -0.603 RESID 66 (V): CA 61.905 61.905 61.242 0.663 RESID 66 (V): CB 33.196 33.196 32.162 1.034 RESID 66 (V): H 8.432 8.432 8.502 -0.070 RESID 67 (S): N 115.742 115.742 114.469 1.273 RESID 67 (S): HA 4.390 4.390 4.129 0.261 RESID 67 (S): C 173.446 173.446 174.170 -0.724 RESID 67 (S): CA 57.238 57.238 58.445 -1.207 RESID 67 (S): CB 63.944 63.944 63.349 0.595 RESID 67 (S): H 7.786 7.786 7.793 -0.007 RESID 68 (Y): N 122.316 122.316 121.882 0.434 RESID 68 (Y): HA 4.637 4.637 4.485 0.152 RESID 68 (Y): C 176.250 176.250 174.947 1.303 RESID 68 (Y): CA 57.300 57.300 57.983 -0.683 RESID 68 (Y): CB 39.203 39.203 38.693 0.510 RESID 68 (Y): H 8.319 8.319 8.689 -0.370 RESID 69 (T): N 115.073 115.073 119.108 -4.035 RESID 69 (T): HA 4.183 4.183 4.210 -0.027 RESID 69 (T): C 175.237 175.237 174.397 0.840 RESID 69 (T): CA 61.799 61.799 60.813 0.986 RESID 69 (T): CB 69.556 69.556 69.563 -0.007 RESID 69 (T): H 8.396 8.396 8.673 -0.277 RESID 70 (G): N 110.945 110.945 116.731 -5.786 RESID 70 (G): C 174.230 174.230 174.333 -0.103 RESID 70 (G): CA 45.537 45.537 45.011 0.526 RESID 70 (G): H 8.011 8.011 8.576 -0.565 RESID 71 (S): N 114.877 114.877 119.022 -4.145 RESID 71 (S): HA 4.310 4.310 4.675 -0.365 RESID 71 (S): C 174.328 174.328 173.679 0.649 RESID 71 (S): CA 57.934 57.934 58.382 -0.448 RESID 71 (S): CB 63.469 63.469 64.606 -1.137 RESID 71 (S): H 7.956 7.956 8.800 -0.844 RESID 72 (A): N 124.801 124.801 124.274 0.527 RESID 72 (A): HA 4.153 4.153 4.590 -0.437 RESID 72 (A): C 177.606 177.606 177.352 0.254 RESID 72 (A): CA 52.640 52.640 51.505 1.135 RESID 72 (A): CB 18.699 18.699 20.878 -2.179 RESID 72 (A): H 8.275 8.275 7.638 0.637 RESID 73 (R): N 117.620 117.620 120.229 -2.609 RESID 73 (R): HA 4.171 4.171 3.853 0.318 RESID 73 (R): C 176.083 176.083 175.586 0.497 RESID 73 (R): CA 55.869 55.869 55.910 -0.041 RESID 73 (R): CB 30.504 30.504 29.185 1.319 RESID 73 (R): H 7.976 7.976 8.706 -0.730 RESID 74 (G): N 108.468 108.468 108.220 0.248 RESID 74 (G): C 172.603 172.603 173.219 -0.616 RESID 74 (G): H 7.846 7.846 7.354 0.492 RESID 75 (A): N 123.096 123.096 128.898 -5.802 RESID 75 (A): HA 4.283 4.283 4.328 -0.045 RESID 75 (A): CA 51.829 51.829 52.139 -0.310 RESID 75 (A): CB 20.165 20.165 20.084 0.081 RESID 75 (A): H 8.083 8.083 8.165 -0.082 RESID 76 (E): N 119.605 119.605 118.166 1.439 RESID 76 (E): HA 4.324 4.324 4.308 0.016 RESID 76 (E): C 175.019 175.019 175.169 -0.150 RESID 76 (E): H 7.982 7.982 8.350 -0.368 RESID 77 (F): N 121.913 121.913 117.469 4.444 RESID 77 (F): HA 5.114 5.114 4.876 0.238 RESID 77 (F): C 173.621 173.621 175.060 -1.439 RESID 77 (F): CA 55.713 55.713 56.496 -0.783 RESID 77 (F): CB 42.341 42.341 41.441 0.900 RESID 77 (F): H 8.884 8.884 8.613 0.271 RESID 78 (E): N 121.292 121.292 122.751 -1.459 RESID 78 (E): HA 4.945 4.945 4.607 0.338 RESID 78 (E): C 175.562 175.562 175.202 0.360 RESID 78 (E): CA 54.596 54.596 55.617 -1.021 RESID 78 (E): CB 33.447 33.447 31.319 2.128 RESID 78 (E): H 9.108 9.108 8.805 0.303 RESID 79 (L): N 131.195 131.195 127.287 3.908 RESID 79 (L): HA 5.170 5.170 4.793 0.377 RESID 79 (L): C 175.730 175.730 176.015 -0.285 RESID 79 (L): CA 53.741 53.741 53.920 -0.179 RESID 79 (L): CB 43.627 43.627 44.387 -0.760 RESID 79 (L): H 9.534 9.534 8.884 0.650 RESID 80 (T): N 116.461 116.461 118.252 -1.791 RESID 80 (T): HA 5.072 5.072 4.878 0.194 RESID 80 (T): C 173.854 173.854 172.881 0.973 RESID 80 (T): CA 61.613 61.613 61.668 -0.055 RESID 80 (T): CB 71.007 71.007 70.865 0.142 RESID 80 (T): H 8.533 8.533 8.078 0.455 RESID 81 (N): N 127.035 127.035 124.980 2.055 RESID 81 (N): HA 5.582 5.582 5.461 0.121 RESID 81 (N): C 173.309 173.309 173.963 -0.654 RESID 81 (N): CA 51.878 51.878 52.093 -0.215 RESID 81 (N): CB 42.000 42.000 42.073 -0.073 RESID 81 (N): H 8.817 8.817 9.237 -0.420 RESID 82 (T): N 118.340 118.340 121.632 -3.292 RESID 82 (T): HA 5.222 5.222 4.986 0.236 RESID 82 (T): C 174.330 174.330 172.964 1.366 RESID 82 (T): CA 60.911 60.911 61.911 -1.000 RESID 82 (T): CB 71.607 71.607 70.973 0.634 RESID 82 (T): H 8.594 8.594 9.102 -0.508 RESID 83 (I): N 122.912 122.912 127.491 -4.579 RESID 83 (I): HA 4.900 4.900 4.738 0.162 RESID 83 (I): C 174.633 174.633 174.339 0.294 RESID 83 (I): CA 60.624 60.624 59.865 0.759 RESID 83 (I): CB 42.031 42.031 39.488 2.543 RESID 83 (I): H 8.867 8.867 9.027 -0.160 RESID 84 (N): N 126.491 126.491 125.479 1.012 RESID 84 (N): HA 5.207 5.207 4.980 0.227 RESID 84 (N): C 173.972 173.972 174.134 -0.162 RESID 84 (N): CA 52.704 52.704 52.981 -0.277 RESID 84 (N): CB 40.130 40.130 40.931 -0.801 RESID 84 (N): H 8.782 8.782 8.281 0.501 RESID 85 (Y): N 120.162 120.162 119.455 0.707 RESID 85 (Y): HA 5.731 5.731 5.629 0.102 RESID 85 (Y): C 172.303 172.303 173.345 -1.042 RESID 85 (Y): CA 55.193 55.193 55.548 -0.355 RESID 85 (Y): CB 42.431 42.431 42.114 0.317 RESID 85 (Y): H 8.895 8.895 8.589 0.306 RESID 86 (E): N 118.783 118.783 119.043 -0.260 RESID 86 (E): HA 5.003 5.003 4.808 0.195 RESID 86 (E): C 175.468 175.468 174.624 0.844 RESID 86 (E): CA 53.763 53.763 54.416 -0.652 RESID 86 (E): CB 33.572 33.572 34.782 -1.210 RESID 86 (E): H 9.161 9.161 8.768 0.393 RESID 87 (I): N 119.716 119.716 124.462 -4.746 RESID 87 (I): HA 5.164 5.164 5.089 0.075 RESID 87 (I): C 174.776 174.776 174.864 -0.088 RESID 87 (I): CA 59.359 59.359 58.238 1.121 RESID 87 (I): CB 37.917 37.917 37.648 0.269 RESID 87 (I): H 8.490 8.490 8.833 -0.343 RESID 88 (V): N 129.762 129.762 128.385 1.377 RESID 88 (V): HA 4.742 4.742 4.704 0.038 RESID 88 (V): C 176.193 176.193 176.118 0.075 RESID 88 (V): CA 60.898 60.898 61.500 -0.602 RESID 88 (V): CB 35.056 35.056 32.149 2.907 RESID 88 (V): H 9.662 9.662 8.645 1.017 RESID 89 (G): N 114.762 114.762 115.673 -0.911 RESID 89 (G): C 173.163 173.163 172.860 0.303 RESID 89 (G): CA 43.544 43.544 44.295 -0.751 RESID 89 (G): H 8.925 8.925 9.049 -0.124 RESID 90 (A): N 125.419 125.419 121.691 3.728 RESID 90 (A): HA 4.220 4.220 4.427 -0.207 RESID 90 (A): C 178.666 178.666 177.485 1.181 RESID 90 (A): CA 52.315 52.315 51.551 0.764 RESID 90 (A): CB 18.586 18.586 20.701 -2.115 RESID 90 (A): H 8.218 8.218 8.189 0.029 RESID 91 (N): N 114.731 114.731 116.919 -2.188 RESID 91 (N): HA 4.171 4.171 4.370 -0.199 RESID 91 (N): C 173.716 173.716 174.564 -0.848 RESID 91 (N): CA 54.306 54.306 54.201 0.105 RESID 91 (N): CB 36.930 36.930 36.953 -0.023 RESID 91 (N): H 8.834 8.834 8.941 -0.107 RESID 92 (D): N 110.149 110.149 114.658 -4.509 RESID 92 (D): HA 3.812 3.812 4.185 -0.373 RESID 92 (D): C 175.028 175.028 175.193 -0.165 RESID 92 (D): CA 55.519 55.519 55.223 0.296 RESID 92 (D): CB 39.173 39.173 40.639 -1.466 RESID 92 (D): H 8.272 8.272 8.386 -0.114 RESID 93 (L): N 119.334 119.334 120.224 -0.890 RESID 93 (L): HA 4.171 4.171 4.550 -0.379 RESID 93 (L): C 175.940 175.940 175.813 0.127 RESID 93 (L): CA 54.728 54.728 54.985 -0.257 RESID 93 (L): CB 42.249 42.249 43.501 -1.252 RESID 93 (L): H 7.043 7.043 7.683 -0.640 RESID 94 (V): N 125.271 125.271 124.934 0.337 RESID 94 (V): HA 3.713 3.713 4.288 -0.575 RESID 94 (V): C 175.993 175.993 175.309 0.684 RESID 94 (V): CA 64.195 64.195 63.238 0.957 RESID 94 (V): CB 31.253 31.253 32.531 -1.278 RESID 94 (V): H 8.502 8.502 8.443 0.059 RESID 95 (L): N 127.142 127.142 129.605 -2.463 RESID 95 (L): HA 4.159 4.159 4.426 -0.267 RESID 95 (L): C 177.361 177.361 176.710 0.651 RESID 95 (L): CA 55.684 55.684 56.252 -0.568 RESID 95 (L): CB 42.454 42.454 43.261 -0.807 RESID 95 (L): H 9.377 9.377 9.147 0.230 RESID 96 (M): N 112.901 112.901 111.144 1.757 RESID 96 (M): HA 4.532 4.532 4.816 -0.284 RESID 96 (M): C 173.518 173.518 173.594 -0.076 RESID 96 (M): CA 54.981 54.981 54.751 0.230 RESID 96 (M): CB 36.740 36.740 36.203 0.538 RESID 96 (M): H 7.480 7.480 7.505 -0.025 RESID 97 (S): N 115.785 115.785 116.338 -0.553 RESID 97 (S): HA 4.844 4.844 4.762 0.082 RESID 97 (S): C 172.748 172.748 173.071 -0.323 RESID 97 (S): CA 56.707 56.707 57.198 -0.491 RESID 97 (S): CB 64.406 64.406 65.293 -0.887 RESID 97 (S): H 8.326 8.326 8.459 -0.133 RESID 98 (N): N 122.291 122.291 121.191 1.100 RESID 98 (N): HA 4.498 4.498 4.854 -0.356 RESID 98 (N): C 172.093 172.093 172.131 -0.038 RESID 98 (N): CA 52.115 52.115 52.539 -0.424 RESID 98 (N): CB 42.543 42.543 41.983 0.560 RESID 98 (N): H 8.071 8.071 8.095 -0.024 RESID 99 (Q): N 117.458 117.458 117.254 0.204 RESID 99 (Q): HA 5.498 5.498 4.998 0.500 RESID 99 (Q): C 175.264 175.264 174.282 0.982 RESID 99 (Q): CA 54.123 54.123 54.196 -0.073 RESID 99 (Q): CB 32.595 32.595 32.514 0.081 RESID 99 (Q): H 9.254 9.254 8.239 1.015 RESID 100 (V): N 116.230 116.230 118.011 -1.781 RESID 100 (V): HA 4.677 4.677 4.578 0.099 RESID 100 (V): C 173.634 173.634 174.304 -0.670 RESID 100 (V): CA 59.652 59.652 60.142 -0.490 RESID 100 (V): CB 34.169 34.169 34.669 -0.500 RESID 100 (V): H 8.727 8.727 8.661 0.066 RESID 101 (Q): N 122.155 122.155 121.350 0.805 RESID 101 (Q): HA 5.372 5.372 5.197 0.175 RESID 101 (Q): C 173.897 173.897 174.068 -0.171 RESID 101 (Q): CA 54.764 54.764 54.236 0.528 RESID 101 (Q): CB 34.185 34.185 32.628 1.557 RESID 101 (Q): H 8.600 8.600 8.390 0.210 RESID 102 (V): N 121.390 121.390 120.278 1.112 RESID 102 (V): HA 4.478 4.478 4.473 0.005 RESID 102 (V): C 172.571 172.571 173.754 -1.183 RESID 102 (V): CA 60.239 60.239 60.953 -0.714 RESID 102 (V): CB 35.081 35.081 36.129 -1.048 RESID 102 (V): H 8.599 8.599 8.309 0.290 RESID 103 (Q): N 124.059 124.059 126.502 -2.443 RESID 103 (Q): HA 5.609 5.609 5.080 0.529 RESID 103 (Q): C 174.976 174.976 174.907 0.069 RESID 103 (Q): CA 54.219 54.219 54.724 -0.504 RESID 103 (Q): CB 33.577 33.577 31.035 2.542 RESID 103 (Q): H 8.321 8.321 8.454 -0.133 RESID 104 (K): N 123.508 123.508 125.956 -2.448 RESID 104 (K): HA 4.657 4.657 4.648 0.009 RESID 104 (K): C 174.236 174.236 174.241 -0.005 RESID 104 (K): CA 54.326 54.326 55.188 -0.862 RESID 104 (K): CB 37.702 37.702 35.885 1.817 RESID 104 (K): H 8.919 8.919 8.666 0.253 RESID 105 (V): N 121.315 121.315 122.788 -1.473 RESID 105 (V): HA 5.112 5.112 4.638 0.474 RESID 105 (V): C 175.505 175.505 175.780 -0.275 RESID 105 (V): CA 60.630 60.630 61.336 -0.706 RESID 105 (V): CB 33.812 33.812 32.787 1.025 RESID 105 (V): H 8.260 8.260 8.431 -0.171 RESID 106 (Y): N 126.079 126.079 127.122 -1.043 RESID 106 (Y): HA 4.810 4.810 4.781 0.029 RESID 106 (Y): C 172.305 172.305 175.291 -2.986 RESID 106 (Y): CA 56.004 56.004 55.319 0.685 RESID 106 (Y): CB 41.395 41.395 40.363 1.032 RESID 106 (Y): H 9.063 9.063 9.416 -0.353 RESID 107 (V): N 122.345 122.345 122.867 -0.522 RESID 107 (V): HA 4.317 4.317 4.234 0.083 RESID 107 (V): H 8.061 8.061 8.683 -0.622 RESID 108 (H): N 126.177 126.177 125.288 0.889 RESID 108 (H): HA 4.519 4.519 4.742 -0.223 RESID 108 (H): C 173.558 173.558 173.817 -0.259 RESID 108 (H): CA 55.670 55.670 54.359 1.311 RESID 108 (H): CB 31.110 31.110 31.887 -0.777 RESID 108 (H): H 8.704 8.704 8.222 0.482 RESID 109 (D): N 126.532 126.532 126.869 -0.337 RESID 109 (D): HA 4.477 4.477 4.732 -0.255 RESID 109 (D): C 176.580 176.580 176.470 0.110 RESID 109 (D): CA 52.732 52.732 53.296 -0.564 RESID 109 (D): CB 41.649 41.649 43.403 -1.754 RESID 109 (D): H 8.189 8.189 7.896 0.293 RESID 110 (E): N 123.526 123.526 121.904 1.622 RESID 110 (E): HA 3.909 3.909 4.094 -0.185 RESID 110 (E): C 176.637 176.637 177.514 -0.877 RESID 110 (E): CA 57.604 57.604 58.901 -1.298 RESID 110 (E): CB 29.328 29.328 29.854 -0.526 RESID 110 (E): H 8.583 8.583 8.719 -0.136 RESID 111 (N): N 116.052 116.052 115.394 0.658 RESID 111 (N): HA 4.560 4.560 4.712 -0.152 RESID 111 (N): C 174.960 174.960 176.576 -1.616 RESID 111 (N): CA 53.556 53.556 54.630 -1.074 RESID 111 (N): CB 38.658 38.658 39.076 -0.418 RESID 111 (N): H 8.381 8.381 8.602 -0.221 RESID 112 (N): N 118.383 118.383 120.914 -2.531 RESID 112 (N): HA 4.599 4.599 4.719 -0.120 RESID 112 (N): C 175.021 175.021 175.201 -0.180 RESID 112 (N): CA 52.453 52.453 52.503 -0.050 RESID 112 (N): CB 38.144 38.144 36.798 1.346 RESID 112 (N): H 7.698 7.698 7.796 -0.098 RESID 113 (L): N 123.168 123.168 122.030 1.138 RESID 113 (L): HA 4.059 4.059 4.262 -0.203 RESID 113 (L): C 178.231 178.231 177.630 0.601 RESID 113 (L): CA 56.547 56.547 57.821 -1.274 RESID 113 (L): CB 41.602 41.602 42.426 -0.824 RESID 113 (L): H 8.318 8.318 7.735 0.583 RESID 114 (I): N 118.587 118.587 116.726 1.861 RESID 114 (I): HA 3.987 3.987 4.131 -0.144 RESID 114 (I): C 177.277 177.277 177.746 -0.469 RESID 114 (I): CA 61.888 61.888 63.501 -1.613 RESID 114 (I): CB 38.014 38.014 38.060 -0.046 RESID 114 (I): H 7.903 7.903 7.918 -0.015 RESID 115 (G): N 110.527 110.527 108.205 2.322 RESID 115 (G): C 175.309 175.309 176.437 -1.128 RESID 115 (G): CA 45.748 45.748 47.507 -1.759 RESID 115 (G): H 8.091 8.091 8.627 -0.536 RESID 116 (S): N 116.817 116.817 116.101 0.716 RESID 116 (S): HA 4.274 4.274 4.250 0.024 RESID 116 (S): C 175.338 175.338 176.207 -0.869 RESID 116 (S): CA 60.457 60.457 61.829 -1.372 RESID 116 (S): CB 63.087 63.087 63.037 0.050 RESID 116 (S): H 8.274 8.274 8.013 0.261 RESID 117 (D): N 121.707 121.707 121.881 -0.174 RESID 117 (D): HA 4.353 4.353 4.472 -0.119 RESID 117 (D): C 178.565 178.565 177.847 0.718 RESID 117 (D): CA 56.480 56.480 57.306 -0.826 RESID 117 (D): CB 40.113 40.113 41.051 -0.938 RESID 117 (D): H 8.478 8.478 8.019 0.459 RESID 118 (Q): N 120.557 120.557 116.858 3.699 RESID 118 (Q): HA 4.009 4.009 4.107 -0.098 RESID 118 (Q): C 176.125 176.125 178.261 -2.136 RESID 118 (Q): CA 58.435 58.435 58.295 0.140 RESID 118 (Q): CB 28.016 28.016 28.498 -0.482 RESID 118 (Q): H 8.000 8.000 8.372 -0.372 RESID 119 (E): N 121.093 121.093 119.911 1.182 RESID 119 (E): HA 3.887 3.887 4.205 -0.318 RESID 119 (E): C 178.526 178.526 178.344 0.182 RESID 119 (E): CA 59.168 59.168 57.833 1.335 RESID 119 (E): CB 29.598 29.598 29.484 0.114 RESID 119 (E): H 8.154 8.154 7.465 0.689 RESID 120 (A): N 121.017 121.017 122.122 -1.105 RESID 120 (A): HA 3.588 3.588 3.909 -0.321 RESID 120 (A): C 179.194 179.194 179.027 0.167 RESID 120 (A): CA 54.712 54.712 54.861 -0.149 RESID 120 (A): CB 17.532 17.532 18.112 -0.580 RESID 120 (A): H 8.022 8.022 7.928 0.094 RESID 121 (A): N 119.511 119.511 120.295 -0.784 RESID 121 (A): HA 3.849 3.849 3.890 -0.041 RESID 121 (A): C 176.545 176.545 179.105 -2.560 RESID 121 (A): CA 54.999 54.999 54.665 0.334 RESID 121 (A): CB 17.817 17.817 18.281 -0.464 RESID 121 (A): H 7.716 7.716 7.860 -0.144 RESID 122 (Q): N 119.148 119.148 118.681 0.467 RESID 122 (Q): HA 3.973 3.973 4.039 -0.066 RESID 122 (Q): CA 58.553 58.553 59.127 -0.574 RESID 122 (Q): CB 27.701 27.701 28.606 -0.905 RESID 122 (Q): H 7.938 7.938 8.117 -0.179 RESID 123 (L): N 121.146 121.146 119.592 1.554 RESID 123 (L): HA 3.956 3.956 3.945 0.011 RESID 123 (L): C 179.344 179.344 178.980 0.364 RESID 123 (L): CA 57.763 57.763 57.212 0.551 RESID 123 (L): CB 41.695 41.695 40.736 0.959 RESID 123 (L): H 7.900 7.900 7.128 0.772 RESID 124 (R): N 117.698 117.698 120.078 -2.380 RESID 124 (R): HA 3.876 3.876 4.106 -0.230 RESID 124 (R): C 179.699 179.699 178.059 1.640 RESID 124 (R): CA 59.587 59.587 58.345 1.242 RESID 124 (R): CB 29.571 29.571 29.475 0.096 RESID 124 (R): H 8.194 8.194 7.906 0.288 RESID 125 (S): N 115.296 115.296 114.130 1.166 RESID 125 (S): HA 4.055 4.055 4.249 -0.194 RESID 125 (S): C 179.710 179.710 176.615 3.095 RESID 125 (S): CA 59.360 59.360 61.075 -1.715 RESID 125 (S): CB 62.382 62.382 63.051 -0.669 RESID 125 (S): H 7.784 7.784 8.017 -0.233 RESID 126 (E): N 123.239 123.239 122.530 0.709 RESID 126 (E): HA 3.890 3.890 4.032 -0.142 RESID 126 (E): H 7.961 7.961 7.846 0.115 RESID 127 (M): N 118.440 118.440 118.326 0.114 RESID 127 (M): HA 3.891 3.891 4.381 -0.490 RESID 127 (M): H 8.409 8.409 7.875 0.534 RESID 129 (R): N 118.026 118.026 117.918 0.108 RESID 129 (R): HA 3.848 3.848 4.165 -0.317 RESID 129 (R): H 7.579 7.579 7.842 -0.263 RESID 130 (D): N 120.072 120.072 121.438 -1.366 RESID 130 (D): HA 4.262 4.262 4.354 -0.092 RESID 130 (D): CA 57.362 57.362 57.641 -0.279 RESID 130 (D): CB 41.111 41.111 40.711 0.401 RESID 130 (D): H 7.946 7.946 7.693 0.253 RESID 131 (L): N 120.408 120.408 118.906 1.502 RESID 131 (L): HA 3.839 3.839 3.983 -0.144 RESID 131 (L): H 8.212 8.212 7.721 0.491 RESID 132 (I): N 118.499 118.499 117.613 0.886 RESID 132 (I): HA 3.440 3.440 3.706 -0.266 RESID 132 (I): CA 64.309 64.309 63.318 0.991 RESID 132 (I): CB 36.324 36.324 36.392 -0.067 RESID 132 (I): H 8.183 8.183 7.580 0.603 RESID 133 (Q): N 121.151 121.151 119.143 2.008 RESID 133 (Q): HA 3.900 3.900 3.938 -0.038 RESID 133 (Q): CA 59.285 59.285 59.331 -0.046 RESID 133 (Q): CB 27.720 27.720 28.122 -0.402 RESID 133 (Q): H 8.224 8.224 8.420 -0.196 RESID 134 (Q): N 118.656 118.656 117.109 1.547 RESID 134 (Q): HA 3.898 3.898 4.133 -0.235 RESID 134 (Q): CA 59.616 59.616 57.832 1.784 RESID 134 (Q): CB 29.344 29.344 28.802 0.542 RESID 134 (Q): H 8.377 8.377 7.771 0.606 RESID 135 (L): N 120.442 120.442 121.912 -1.470 RESID 135 (L): HA 3.623 3.623 4.087 -0.464 RESID 135 (L): C 178.231 178.231 178.328 -0.097 RESID 135 (L): CA 58.204 58.204 57.011 1.193 RESID 135 (L): CB 41.891 41.891 41.613 0.278 RESID 135 (L): H 8.327 8.327 7.818 0.509 RESID 136 (S): N 113.641 113.641 115.167 -1.526 RESID 136 (S): HA 3.840 3.840 3.936 -0.096 RESID 136 (S): CA 62.681 62.681 61.584 1.097 RESID 136 (S): CB 62.853 62.853 62.886 -0.033 RESID 136 (S): H 8.411 8.411 8.377 0.034 RESID 137 (M): N 118.314 118.314 119.209 -0.895 RESID 137 (M): HA 3.962 3.962 4.064 -0.102 RESID 137 (M): C 179.626 179.626 178.221 1.405 RESID 137 (M): CA 58.585 58.585 58.984 -0.399 RESID 137 (M): CB 32.167 32.167 32.386 -0.219 RESID 137 (M): H 8.069 8.069 7.552 0.517 RESID 138 (R): N 118.991 118.991 119.376 -0.385 RESID 138 (R): HA 3.946 3.946 4.137 -0.191 RESID 138 (R): C 179.878 179.878 177.889 1.989 RESID 138 (R): CA 58.280 58.280 58.990 -0.710 RESID 138 (R): CB 28.946 28.946 30.044 -1.098 RESID 138 (R): H 7.798 7.798 7.602 0.196 RESID 139 (L): N 118.356 118.356 119.377 -1.021 RESID 139 (L): HA 3.910 3.910 3.966 -0.056 RESID 139 (L): C 178.953 178.953 178.890 0.063 RESID 139 (L): CA 56.982 56.982 57.754 -0.772 RESID 139 (L): CB 41.620 41.620 41.582 0.038 RESID 139 (L): H 7.844 7.844 7.631 0.213 RESID 140 (Q): N 118.057 118.057 118.532 -0.475 RESID 140 (Q): HA 3.336 3.336 4.116 -0.780 RESID 140 (Q): C 175.613 175.613 176.877 -1.264 RESID 140 (Q): CA 58.180 58.180 58.314 -0.134 RESID 140 (Q): CB 28.471 28.471 28.702 -0.231 RESID 140 (Q): H 7.957 7.957 7.967 -0.010 RESID 141 (A): N 116.954 116.954 121.330 -4.376 RESID 141 (A): HA 4.142 4.142 4.581 -0.439 RESID 141 (A): C 177.784 177.784 176.625 1.159 RESID 141 (A): CA 51.959 51.959 51.484 0.475 RESID 141 (A): CB 19.007 19.007 19.509 -0.502 RESID 141 (A): H 6.866 6.866 7.457 -0.591 RESID 142 (L): N 117.770 117.770 116.254 1.516 RESID 142 (L): HA 4.513 4.513 5.070 -0.557 RESID 142 (L): C 176.673 176.673 175.628 1.045 RESID 142 (L): CA 54.505 54.505 53.856 0.649 RESID 142 (L): CB 43.211 43.211 44.752 -1.541 RESID 142 (L): H 6.987 6.987 7.336 -0.349 RESID 143 (T): N 109.535 109.535 109.529 0.006 RESID 143 (T): HA 4.781 4.781 4.789 -0.008 RESID 143 (T): C 173.488 173.488 174.214 -0.726 RESID 143 (T): CA 57.731 57.731 57.761 -0.030 RESID 143 (T): CB 69.561 69.561 70.558 -0.997 RESID 143 (T): H 7.460 7.460 7.935 -0.475 RESID 144 (P): HA 3.980 3.980 4.103 -0.123 RESID 144 (P): CA 65.546 65.546 65.558 -0.013 RESID 144 (P): CB 31.597 31.597 31.465 0.132 RESID 145 (A): N 117.211 117.211 120.446 -3.235 RESID 145 (A): HA 4.056 4.056 3.969 0.087 RESID 145 (A): CA 55.023 55.023 55.377 -0.354 RESID 145 (A): CB 18.087 18.087 18.304 -0.217 RESID 145 (A): H 7.993 7.993 8.415 -0.422 RESID 146 (Q): N 118.478 118.478 118.257 0.221 RESID 146 (Q): HA 3.963 3.963 3.964 -0.001 RESID 146 (Q): C 179.928 179.928 178.686 1.242 RESID 146 (Q): CA 58.349 58.349 58.956 -0.607 RESID 146 (Q): CB 28.591 28.591 28.665 -0.074 RESID 146 (Q): H 7.718 7.718 7.590 0.128 RESID 147 (L): N 121.575 121.575 119.913 1.662 RESID 147 (L): HA 3.808 3.808 3.922 -0.114 RESID 147 (L): C 178.060 178.060 178.800 -0.740 RESID 147 (L): CA 57.753 57.753 57.445 0.308 RESID 147 (L): CB 40.179 40.179 41.325 -1.146 RESID 147 (L): H 7.731 7.731 7.614 0.117 RESID 148 (D): N 120.271 120.271 120.167 0.104 RESID 148 (D): HA 4.438 4.438 4.350 0.088 RESID 148 (D): C 179.343 179.343 178.234 1.109 RESID 148 (D): CA 57.107 57.107 58.065 -0.958 RESID 148 (D): CB 40.248 40.248 41.196 -0.947 RESID 148 (D): H 8.679 8.679 8.443 0.236 RESID 149 (E): N 120.247 120.247 118.905 1.342 RESID 149 (E): HA 4.112 4.112 4.026 0.086 RESID 149 (E): C 178.408 178.408 178.815 -0.407 RESID 149 (E): CA 58.770 58.770 59.089 -0.319 RESID 149 (E): CB 28.795 28.795 29.259 -0.464 RESID 149 (E): H 7.736 7.736 8.524 -0.788 RESID 150 (A): N 121.954 121.954 122.133 -0.179 RESID 150 (A): HA 4.140 4.140 4.129 0.011 RESID 150 (A): C 180.839 180.839 179.787 1.052 RESID 150 (A): CA 54.787 54.787 55.204 -0.417 RESID 150 (A): CB 17.769 17.769 18.388 -0.619 RESID 150 (A): H 7.992 7.992 8.116 -0.124 RESID 151 (Q): N 121.355 121.355 119.610 1.745 RESID 151 (Q): HA 3.823 3.823 4.047 -0.224 RESID 151 (Q): C 177.510 177.510 177.981 -0.471 RESID 151 (Q): CA 59.430 59.430 58.644 0.786 RESID 151 (Q): CB 27.940 27.940 28.376 -0.436 RESID 151 (Q): H 8.782 8.782 8.237 0.545 RESID 152 (R): N 119.576 119.576 120.168 -0.592 RESID 152 (R): HA 4.020 4.020 3.898 0.122 RESID 152 (R): C 180.673 180.673 178.809 1.864 RESID 152 (R): CA 59.722 59.722 59.786 -0.064 RESID 152 (R): CB 30.129 30.129 30.189 -0.060 RESID 152 (R): H 8.014 8.014 8.192 -0.178 RESID 153 (Q): N 118.474 118.474 118.008 0.466 RESID 153 (Q): HA 4.013 4.013 4.071 -0.058 RESID 153 (Q): C 178.810 178.810 178.224 0.586 RESID 153 (Q): CA 58.647 58.647 58.617 0.030 RESID 153 (Q): CB 27.841 27.841 28.224 -0.383 RESID 153 (Q): H 8.281 8.281 8.570 -0.289 RESID 154 (A): N 123.366 123.366 123.336 0.030 RESID 154 (A): HA 4.148 4.148 4.039 0.109 RESID 154 (A): C 181.219 181.219 179.971 1.248 RESID 154 (A): CA 54.938 54.938 55.018 -0.080 RESID 154 (A): CB 18.474 18.474 17.875 0.599 RESID 154 (A): H 8.379 8.379 7.706 0.673 RESID 155 (E): N 119.814 119.814 118.862 0.952 RESID 155 (E): HA 3.852 3.852 3.999 -0.147 RESID 155 (E): C 181.624 181.624 179.047 2.577 RESID 155 (E): CA 59.224 59.224 59.597 -0.373 RESID 155 (E): CB 29.183 29.183 29.645 -0.462 RESID 155 (E): H 8.593 8.593 8.195 0.398 RESID 156 (A): N 121.979 121.979 122.000 -0.021 RESID 156 (A): HA 4.066 4.066 4.101 -0.035 RESID 156 (A): C 180.926 180.926 179.542 1.384 RESID 156 (A): CA 54.703 54.703 55.189 -0.486 RESID 156 (A): CB 17.610 17.610 18.351 -0.741 RESID 156 (A): H 7.786 7.786 8.138 -0.352 RESID 157 (K): N 119.944 119.944 118.806 1.138 RESID 157 (K): HA 4.010 4.010 4.000 0.010 RESID 157 (K): C 178.564 178.564 178.426 0.138 RESID 157 (K): CA 58.684 58.684 59.174 -0.490 RESID 157 (K): CB 31.471 31.471 32.503 -1.032 RESID 157 (K): H 7.907 7.907 8.379 -0.472 RESID 158 (A): N 121.041 121.041 121.474 -0.433 RESID 158 (A): HA 4.091 4.091 4.152 -0.061 RESID 158 (A): CA 54.712 54.712 55.076 -0.364 RESID 158 (A): CB 17.795 17.795 18.274 -0.479 RESID 158 (A): H 7.849 7.849 7.985 -0.136 RESID 159 (K): N 118.733 118.733 119.508 -0.775 RESID 159 (K): HA 4.006 4.006 4.093 -0.087 RESID 159 (K): CA 58.720 58.720 58.818 -0.098 RESID 159 (K): CB 32.568 32.568 32.474 0.094 RESID 159 (K): H 7.886 7.886 7.887 -0.001 RESID 160 (A): N 121.395 121.395 122.181 -0.786 RESID 160 (A): HA 4.103 4.103 4.106 -0.003 RESID 160 (A): CA 54.342 54.342 55.236 -0.894 RESID 160 (A): CB 17.929 17.929 18.101 -0.172 RESID 160 (A): H 7.723 7.723 8.175 -0.452 RESID 161 (E): N 118.001 118.001 118.028 -0.027 RESID 161 (E): HA 3.996 3.996 4.043 -0.047 RESID 161 (E): CA 58.087 58.087 59.364 -1.278 RESID 161 (E): CB 29.453 29.453 29.068 0.385 RESID 161 (E): H 8.066 8.066 8.056 0.010 RESID 162 (A): N 121.483 121.483 121.827 -0.344 RESID 162 (A): HA 4.103 4.103 4.150 -0.047 RESID 162 (A): C 180.513 180.513 180.376 0.137 RESID 162 (A): CA 53.743 53.743 54.779 -1.036 RESID 162 (A): CB 18.250 18.250 18.226 0.024 RESID 162 (A): H 7.719 7.719 7.333 0.386 RESID 163 (E): N 117.589 117.589 117.807 -0.218 RESID 163 (E): HA 4.027 4.027 4.050 -0.023 RESID 163 (E): C 174.054 174.054 177.547 -3.493 RESID 163 (E): CA 57.185 57.185 58.296 -1.111 RESID 163 (E): CB 29.586 29.586 29.645 -0.059 RESID 163 (E): H 7.889 7.889 8.067 -0.178 RESID 164 (A): N 121.791 121.791 120.348 1.443 RESID 164 (A): HA 4.162 4.162 4.206 -0.044 RESID 164 (A): C 176.384 176.384 177.556 -1.172 RESID 164 (A): CA 52.656 52.656 53.124 -0.468 RESID 164 (A): CB 18.655 18.655 19.253 -0.598 RESID 164 (A): H 7.586 7.586 7.564 0.022 RESID 165 (L): N 119.834 119.834 120.209 -0.375 RESID 165 (L): HA 4.221 4.221 4.214 0.007 RESID 165 (L): C 179.010 179.010 176.437 2.573 RESID 165 (L): CA 54.951 54.951 55.286 -0.335 RESID 165 (L): CB 41.906 41.906 42.302 -0.396 RESID 165 (L): H 7.675 7.675 7.201 0.474 N HA C CA CB H RESID 3 (S): -0.337 -0.674 ----- 0.567 -2.820 -0.596 RESID 4 (G): 2.072 ----- 1.072 0.236 ----- 0.233 RESID 5 (F): 3.601 -0.569 1.491 0.375 -0.760 0.609 RESID 6 (Q): -1.132 -0.545 0.549 0.235 -1.805 -0.494 RESID 7 (L): 1.603 -0.560 0.468 0.902 -0.670 -0.337 RESID 8 (R): 0.320 -0.218 -0.073 -0.306 -0.149 -0.060 RESID 9 (G): 0.549 ----- -0.032 -0.944 ----- 0.048 RESID 10 (L): -1.015 -0.320 0.435 0.427 -0.977 0.379 RESID 11 (G): -2.797 ----- -0.159 -0.597 ----- -0.103 RESID 12 (D): 1.138 -0.210 1.407 -0.576 -0.872 -0.108 RESID 13 (A): -3.436 -0.381 0.595 -0.051 -0.909 -0.167 RESID 14 (Q): -1.299 -0.488 1.189 0.057 -0.062 -0.204 RESID 15 (F): -0.045 -0.361 -1.047 0.627 -0.331 -0.095 RESID 16 (A): 0.120 0.114 1.164 -0.725 0.644 -0.225 RESID 17 (L): 0.703 -0.282 -1.537 0.445 -0.567 -0.182 RESID 18 (K): 1.808 -0.152 1.388 -0.564 -1.072 -0.190 RESID 19 (E): -3.814 -0.159 -0.480 -0.860 0.518 -0.181 RESID 20 (I): -4.120 -0.588 -2.267 -0.052 -0.409 0.182 RESID 21 (D): -2.956 -0.339 0.560 -0.565 -1.054 -0.644 RESID 22 (V): -2.330 0.333 -1.533 -1.106 2.139 -0.992 RESID 23 (S): -3.491 -0.371 1.384 -0.103 -1.355 -0.276 RESID 24 (A): ----- -0.493 ----- 0.195 1.077 0.041 RESID 25 (R): -1.843 -0.473 ----- ----- ----- -0.813 RESID 27 (A): ----- -0.386 ----- 0.541 -0.931 -0.492 RESID 28 (Y): -0.167 -0.001 ----- 0.787 0.559 -0.115 RESID 29 (G): 8.289 ----- ----- -4.500 ----- 0.014 RESID 30 (P): ----- -0.131 ----- 0.252 -0.381 ----- RESID 31 (T): 2.438 -0.454 ----- 0.601 -1.165 -0.280 RESID 32 (V): ----- -0.612 ----- 1.050 -0.321 ----- RESID 33 (R): -1.828 ----- ----- ----- ----- 0.398 RESID 35 (L): 2.224 0.032 ----- -0.206 -0.010 0.253 RESID 36 (K): -0.564 -0.229 -1.440 0.710 0.016 0.804 RESID 37 (E): -2.494 -0.091 -0.326 -0.262 -0.089 -0.166 RESID 38 (T): -1.651 -0.085 0.283 0.402 -0.274 -0.326 RESID 39 (L): 1.404 -0.183 0.955 0.034 -1.047 -0.336 RESID 40 (E): 0.235 0.045 -2.004 ----- ----- -0.202 RESID 41 (N): 0.739 -0.099 -0.494 0.146 -0.564 0.167 RESID 42 (S): 0.357 0.016 -1.084 0.687 0.790 -0.212 RESID 43 (G): -2.070 ----- -0.570 -0.051 ----- 0.034 RESID 44 (V): 1.089 -0.280 -0.704 -1.556 -0.144 0.010 RESID 45 (K): 1.841 -0.413 0.937 0.714 -2.085 -0.860 RESID 46 (V): 3.275 0.140 1.120 -0.112 -2.938 -0.101 RESID 47 (T): 1.425 -0.094 -1.230 -0.870 -2.125 0.219 RESID 48 (S): 4.938 -0.603 ----- 0.140 -1.214 -0.070 RESID 49 (N): -1.283 -0.208 ----- 0.594 -0.906 0.122 RESID 50 (A): -0.745 -0.206 -1.079 -0.083 0.047 -0.520 RESID 51 (P): ----- -0.088 ----- -0.657 -0.908 ----- RESID 52 (Y): -3.364 0.018 -0.291 -0.427 -0.989 -0.956 RESID 53 (H): -1.634 0.081 -0.891 -1.379 -2.619 -0.064 RESID 54 (L): 0.563 -0.143 -1.108 1.052 -0.240 0.813 RESID 55 (V): 3.127 -0.677 1.667 0.824 1.135 0.637 RESID 56 (L): -2.282 -0.422 -1.676 -0.743 -2.428 0.069 RESID 57 (V): 1.027 -0.376 0.005 0.316 0.249 -0.644 RESID 58 (R): 0.919 -0.094 -0.121 2.024 -1.294 0.081 RESID 59 (E): 3.254 -0.515 -0.392 -0.559 0.210 -0.616 RESID 60 (D): -3.212 0.032 0.399 -0.177 0.342 -0.040 RESID 61 (N): 4.286 0.106 ----- 0.364 0.997 0.057 RESID 62 (Q): -1.271 0.857 0.086 ----- ----- -0.121 RESID 63 (Q): 0.954 0.829 -0.761 -0.768 1.429 0.136 RESID 64 (R): -4.413 -0.008 0.333 ----- ----- -0.048 RESID 65 (T): 4.271 -0.355 -1.088 0.986 -0.531 0.333 RESID 66 (V): 4.550 -0.185 -0.603 0.663 1.034 -0.070 RESID 67 (S): 1.273 0.261 -0.724 -1.207 0.595 -0.007 RESID 68 (Y): 0.434 0.152 1.303 -0.683 0.510 -0.370 RESID 69 (T): -4.035 -0.027 0.840 0.986 -0.007 -0.277 RESID 70 (G): -5.786 ----- -0.103 0.526 ----- -0.565 RESID 71 (S): -4.145 -0.365 0.649 -0.448 -1.137 -0.844 RESID 72 (A): 0.527 -0.437 0.254 1.135 -2.179 0.637 RESID 73 (R): -2.609 0.318 0.497 -0.041 1.319 -0.730 RESID 74 (G): 0.248 ----- -0.616 ----- ----- 0.492 RESID 75 (A): -5.802 -0.045 ----- -0.310 0.081 -0.082 RESID 76 (E): 1.439 0.016 -0.150 ----- ----- -0.368 RESID 77 (F): 4.444 0.238 -1.439 -0.783 0.900 0.271 RESID 78 (E): -1.459 0.338 0.360 -1.021 2.128 0.303 RESID 79 (L): 3.908 0.377 -0.285 -0.179 -0.760 0.650 RESID 80 (T): -1.791 0.194 0.973 -0.055 0.142 0.455 RESID 81 (N): 2.055 0.121 -0.654 -0.215 -0.073 -0.420 RESID 82 (T): -3.292 0.236 1.366 -1.000 0.634 -0.508 RESID 83 (I): -4.579 0.162 0.294 0.759 2.543 -0.160 RESID 84 (N): 1.012 0.227 -0.162 -0.277 -0.801 0.501 RESID 85 (Y): 0.707 0.102 -1.042 -0.355 0.317 0.306 RESID 86 (E): -0.260 0.195 0.844 -0.652 -1.210 0.393 RESID 87 (I): -4.746 0.075 -0.088 1.121 0.269 -0.343 RESID 88 (V): 1.377 0.038 0.075 -0.602 2.907 1.017 RESID 89 (G): -0.911 ----- 0.303 -0.751 ----- -0.124 RESID 90 (A): 3.728 -0.207 1.181 0.764 -2.115 0.029 RESID 91 (N): -2.188 -0.199 -0.848 0.105 -0.023 -0.107 RESID 92 (D): -4.509 -0.373 -0.165 0.296 -1.466 -0.114 RESID 93 (L): -0.890 -0.379 0.127 -0.257 -1.252 -0.640 RESID 94 (V): 0.337 -0.575 0.684 0.957 -1.278 0.059 RESID 95 (L): -2.463 -0.267 0.651 -0.568 -0.807 0.230 RESID 96 (M): 1.757 -0.284 -0.076 0.230 0.538 -0.025 RESID 97 (S): -0.553 0.082 -0.323 -0.491 -0.887 -0.133 RESID 98 (N): 1.100 -0.356 -0.038 -0.424 0.560 -0.024 RESID 99 (Q): 0.204 0.500 0.982 -0.073 0.081 1.015 RESID 100 (V): -1.781 0.099 -0.670 -0.490 -0.500 0.066 RESID 101 (Q): 0.805 0.175 -0.171 0.528 1.557 0.210 RESID 102 (V): 1.112 0.005 -1.183 -0.714 -1.048 0.290 RESID 103 (Q): -2.443 0.529 0.069 -0.504 2.542 -0.133 RESID 104 (K): -2.448 0.009 -0.005 -0.862 1.817 0.253 RESID 105 (V): -1.473 0.474 -0.275 -0.706 1.025 -0.171 RESID 106 (Y): -1.043 0.029 -2.986 0.685 1.032 -0.353 RESID 107 (V): -0.522 0.083 ----- ----- ----- -0.622 RESID 108 (H): 0.889 -0.223 -0.259 1.311 -0.777 0.482 RESID 109 (D): -0.337 -0.255 0.110 -0.564 -1.754 0.293 RESID 110 (E): 1.622 -0.185 -0.877 -1.298 -0.526 -0.136 RESID 111 (N): 0.658 -0.152 -1.616 -1.074 -0.418 -0.221 RESID 112 (N): -2.531 -0.120 -0.180 -0.050 1.346 -0.098 RESID 113 (L): 1.138 -0.203 0.601 -1.274 -0.824 0.583 RESID 114 (I): 1.861 -0.144 -0.469 -1.613 -0.046 -0.015 RESID 115 (G): 2.322 ----- -1.128 -1.759 ----- -0.536 RESID 116 (S): 0.716 0.024 -0.869 -1.372 0.050 0.261 RESID 117 (D): -0.174 -0.119 0.718 -0.826 -0.938 0.459 RESID 118 (Q): 3.699 -0.098 -2.136 0.140 -0.482 -0.372 RESID 119 (E): 1.182 -0.318 0.182 1.335 0.114 0.689 RESID 120 (A): -1.105 -0.321 0.167 -0.149 -0.580 0.094 RESID 121 (A): -0.784 -0.041 -2.560 0.334 -0.464 -0.144 RESID 122 (Q): 0.467 -0.066 ----- -0.574 -0.905 -0.179 RESID 123 (L): 1.554 0.011 0.364 0.551 0.959 0.772 RESID 124 (R): -2.380 -0.230 1.640 1.242 0.096 0.288 RESID 125 (S): 1.166 -0.194 3.095 -1.715 -0.669 -0.233 RESID 126 (E): 0.709 -0.142 ----- ----- ----- 0.115 RESID 127 (M): 0.114 -0.490 ----- ----- ----- 0.534 RESID 129 (R): 0.108 -0.317 ----- ----- ----- -0.263 RESID 130 (D): -1.366 -0.092 ----- -0.279 0.401 0.253 RESID 131 (L): 1.502 -0.144 ----- ----- ----- 0.491 RESID 132 (I): 0.886 -0.266 ----- 0.991 -0.067 0.603 RESID 133 (Q): 2.008 -0.038 ----- -0.046 -0.402 -0.196 RESID 134 (Q): 1.547 -0.235 ----- 1.784 0.542 0.606 RESID 135 (L): -1.470 -0.464 -0.097 1.193 0.278 0.509 RESID 136 (S): -1.526 -0.096 ----- 1.097 -0.033 0.034 RESID 137 (M): -0.895 -0.102 1.405 -0.399 -0.219 0.517 RESID 138 (R): -0.385 -0.191 1.989 -0.710 -1.098 0.196 RESID 139 (L): -1.021 -0.056 0.063 -0.772 0.038 0.213 RESID 140 (Q): -0.475 -0.780 -1.264 -0.134 -0.231 -0.010 RESID 141 (A): -4.376 -0.439 1.159 0.475 -0.502 -0.591 RESID 142 (L): 1.516 -0.557 1.045 0.649 -1.541 -0.349 RESID 143 (T): 0.006 -0.008 -0.726 -0.030 -0.997 -0.475 RESID 144 (P): ----- -0.123 ----- -0.013 0.132 ----- RESID 145 (A): -3.235 0.087 ----- -0.354 -0.217 -0.422 RESID 146 (Q): 0.221 -0.001 1.242 -0.607 -0.074 0.128 RESID 147 (L): 1.662 -0.114 -0.740 0.308 -1.146 0.117 RESID 148 (D): 0.104 0.088 1.109 -0.958 -0.947 0.236 RESID 149 (E): 1.342 0.086 -0.407 -0.319 -0.464 -0.788 RESID 150 (A): -0.179 0.011 1.052 -0.417 -0.619 -0.124 RESID 151 (Q): 1.745 -0.224 -0.471 0.786 -0.436 0.545 RESID 152 (R): -0.592 0.122 1.864 -0.064 -0.060 -0.178 RESID 153 (Q): 0.466 -0.058 0.586 0.030 -0.383 -0.289 RESID 154 (A): 0.030 0.109 1.248 -0.080 0.599 0.673 RESID 155 (E): 0.952 -0.147 2.577 -0.373 -0.462 0.398 RESID 156 (A): -0.021 -0.035 1.384 -0.486 -0.741 -0.352 RESID 157 (K): 1.138 0.010 0.138 -0.490 -1.032 -0.472 RESID 158 (A): -0.433 -0.061 ----- -0.364 -0.479 -0.136 RESID 159 (K): -0.775 -0.087 ----- -0.098 0.094 -0.001 RESID 160 (A): -0.786 -0.003 ----- -0.894 -0.172 -0.452 RESID 161 (E): -0.027 -0.047 ----- -1.278 0.385 0.010 RESID 162 (A): -0.344 -0.047 0.137 -1.036 0.024 0.386 RESID 163 (E): -0.218 -0.023 -3.493 -1.111 -0.059 -0.178 RESID 164 (A): 1.443 -0.044 -1.172 -0.468 -0.598 0.022 RESID 165 (L): -0.375 0.007 2.573 -0.335 -0.396 0.474 DATA CS_STAT_INFO N RMS: 2.255 ppm Count: 154 Average Difference: 0.109 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 169 Average Difference: 0.111 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 127 Average Difference: -0.015 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 149 Average Difference: 0.130 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 141 Average Difference: 0.261 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 156 Average Difference: 0.016 +/- 0.405 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.468 -0.158 RESID 2 (T): CA 61.706 61.706 61.672 0.034 RESID 2 (T): CB 69.609 69.609 69.435 0.174 RESID 3 (S): N 118.064 118.064 121.787 -3.723 RESID 3 (S): HA 4.359 4.359 4.648 -0.289 RESID 3 (S): CA 58.304 58.304 58.191 0.112 RESID 3 (S): CB 63.690 63.690 63.282 0.407 RESID 3 (S): H 8.353 8.353 8.685 -0.332 RESID 4 (G): N 110.234 110.234 113.238 -3.004 RESID 4 (G): C 173.807 173.807 172.144 1.663 RESID 4 (G): CA 45.102 45.102 44.509 0.593 RESID 4 (G): H 8.297 8.297 8.434 -0.137 RESID 5 (F): N 119.802 119.802 117.392 2.410 RESID 5 (F): HA 4.455 4.455 4.916 -0.461 RESID 5 (F): C 175.572 175.572 173.714 1.858 RESID 5 (F): CA 57.673 57.673 57.194 0.479 RESID 5 (F): CB 39.368 39.368 40.439 -1.071 RESID 5 (F): H 8.001 8.001 7.732 0.269 RESID 6 (Q): N 121.797 121.797 120.707 1.090 RESID 6 (Q): HA 4.152 4.152 4.757 -0.605 RESID 6 (Q): C 175.394 175.394 174.865 0.529 RESID 6 (Q): CA 55.373 55.373 55.311 0.062 RESID 6 (Q): CB 29.344 29.344 30.968 -1.624 RESID 6 (Q): H 8.126 8.126 8.555 -0.429 RESID 7 (L): N 123.090 123.090 120.736 2.354 RESID 7 (L): HA 4.173 4.173 4.759 -0.586 RESID 7 (L): C 177.178 177.178 177.038 0.140 RESID 7 (L): CA 54.949 54.949 53.858 1.091 RESID 7 (L): CB 42.091 42.091 43.241 -1.150 RESID 7 (L): H 8.069 8.069 8.429 -0.360 RESID 8 (R): N 121.287 121.287 120.798 0.489 RESID 8 (R): HA 4.212 4.212 4.408 -0.196 RESID 8 (R): C 176.619 176.619 177.335 -0.716 RESID 8 (R): CA 55.897 55.897 56.258 -0.361 RESID 8 (R): CB 30.661 30.661 30.608 0.053 RESID 8 (R): H 8.186 8.186 8.404 -0.218 RESID 9 (G): N 109.515 109.515 108.280 1.235 RESID 9 (G): C 174.132 174.132 174.624 -0.492 RESID 9 (G): CA 45.028 45.028 45.948 -0.920 RESID 9 (G): H 8.300 8.300 8.308 -0.008 RESID 10 (L): N 121.183 121.183 122.369 -1.186 RESID 10 (L): HA 4.198 4.198 4.516 -0.318 RESID 10 (L): C 178.097 178.097 176.517 1.580 RESID 10 (L): CA 55.038 55.038 54.851 0.187 RESID 10 (L): CB 42.136 42.136 42.571 -0.435 RESID 10 (L): H 8.073 8.073 7.711 0.362 RESID 11 (G): N 108.847 108.847 112.363 -3.516 RESID 11 (G): C 174.052 174.052 173.715 0.337 RESID 11 (G): CA 45.232 45.232 45.255 -0.023 RESID 11 (G): H 8.336 8.336 8.499 -0.163 RESID 12 (D): N 120.222 120.222 122.412 -2.190 RESID 12 (D): HA 4.468 4.468 4.709 -0.241 RESID 12 (D): C 176.006 176.006 174.997 1.009 RESID 12 (D): CA 54.242 54.242 53.702 0.540 RESID 12 (D): CB 41.060 41.060 39.760 1.300 RESID 12 (D): H 8.022 8.022 8.170 -0.148 RESID 13 (A): N 123.447 123.447 126.911 -3.464 RESID 13 (A): HA 4.162 4.162 4.372 -0.210 RESID 13 (A): C 177.090 177.090 175.400 1.690 RESID 13 (A): CA 52.277 52.277 52.024 0.253 RESID 13 (A): CB 19.080 19.080 20.983 -1.903 RESID 13 (A): H 7.995 7.995 7.708 0.287 RESID 14 (Q): N 118.303 118.303 121.656 -3.353 RESID 14 (Q): HA 4.168 4.168 4.661 -0.493 RESID 14 (Q): C 175.612 175.612 174.302 1.310 RESID 14 (Q): CA 55.507 55.507 55.410 0.097 RESID 14 (Q): CB 29.694 29.694 29.655 0.039 RESID 14 (Q): H 8.059 8.059 8.014 0.045 RESID 15 (F): N 120.772 120.772 122.086 -1.314 RESID 15 (F): HA 4.478 4.478 4.908 -0.430 RESID 15 (F): C 175.191 175.191 176.350 -1.159 RESID 15 (F): CA 57.533 57.533 56.565 0.968 RESID 15 (F): CB 39.711 39.711 40.698 -0.987 RESID 15 (F): H 8.393 8.393 8.138 0.255 RESID 16 (A): N 124.369 124.369 123.975 0.394 RESID 16 (A): HA 4.280 4.280 4.356 -0.076 RESID 16 (A): C 178.344 178.344 177.521 0.823 RESID 16 (A): CA 52.709 52.709 53.279 -0.570 RESID 16 (A): CB 19.694 19.694 19.166 0.528 RESID 16 (A): H 8.360 8.360 8.576 -0.216 RESID 17 (L): N 118.975 118.975 118.952 0.023 RESID 17 (L): HA 4.152 4.152 4.408 -0.256 RESID 17 (L): C 175.721 175.721 177.284 -1.563 RESID 17 (L): CA 54.861 54.861 54.464 0.397 RESID 17 (L): CB 42.144 42.144 42.700 -0.556 RESID 17 (L): H 8.024 8.024 8.365 -0.341 RESID 18 (K): N 119.377 119.377 117.229 2.148 RESID 18 (K): HA 4.270 4.270 4.451 -0.181 RESID 18 (K): C 176.878 176.878 175.673 1.205 RESID 18 (K): CA 56.104 56.104 56.255 -0.151 RESID 18 (K): CB 33.190 33.190 33.904 -0.714 RESID 18 (K): H 8.336 8.336 8.441 -0.105 RESID 19 (E): N 116.692 116.692 118.931 -2.239 RESID 19 (E): HA 5.536 5.536 5.560 -0.024 RESID 19 (E): C 174.309 174.309 174.511 -0.202 RESID 19 (E): CA 54.139 54.139 55.403 -1.264 RESID 19 (E): CB 33.104 33.104 32.689 0.415 RESID 19 (E): H 7.583 7.583 7.655 -0.072 RESID 20 (I): N 118.582 118.582 120.867 -2.285 RESID 20 (I): HA 4.134 4.134 4.631 -0.497 RESID 20 (I): C 170.838 170.838 172.955 -2.117 RESID 20 (I): CA 59.802 59.802 60.143 -0.341 RESID 20 (I): CB 41.892 41.892 42.289 -0.397 RESID 20 (I): H 8.576 8.576 8.259 0.317 RESID 21 (D): N 124.133 124.133 127.453 -3.320 RESID 21 (D): HA 4.911 4.911 5.309 -0.398 RESID 21 (D): C 175.743 175.743 174.741 1.002 RESID 21 (D): CA 52.395 52.395 52.569 -0.174 RESID 21 (D): CB 42.369 42.369 42.617 -0.248 RESID 21 (D): H 7.474 7.474 8.262 -0.788 RESID 22 (V): N 124.603 124.603 126.791 -2.188 RESID 22 (V): HA 4.875 4.875 4.628 0.247 RESID 22 (V): C 173.856 173.856 174.482 -0.626 RESID 22 (V): CA 61.099 61.099 61.724 -0.625 RESID 22 (V): CB 33.753 33.753 33.648 0.105 RESID 22 (V): H 7.617 7.617 8.666 -1.049 RESID 23 (S): N 120.815 120.815 121.105 -0.290 RESID 23 (S): HA 4.492 4.492 4.705 -0.213 RESID 23 (S): C 173.878 173.878 172.069 1.809 RESID 23 (S): CA 56.950 56.950 56.919 0.031 RESID 23 (S): CB 65.420 65.420 65.375 0.045 RESID 23 (S): H 8.836 8.836 8.636 0.200 RESID 24 (A): HA 4.772 4.772 5.278 -0.506 RESID 24 (A): CA 51.198 51.198 49.857 1.341 RESID 24 (A): CB 22.581 22.581 21.067 1.514 RESID 24 (A): H 8.473 8.473 7.922 0.551 RESID 25 (R): N 119.634 119.634 120.034 -0.400 RESID 25 (R): HA 4.233 4.233 3.911 0.322 RESID 25 (R): H 8.114 8.114 8.350 -0.236 RESID 27 (A): HA 4.216 4.216 4.355 -0.139 RESID 27 (A): CA 52.094 52.094 51.906 0.188 RESID 27 (A): CB 19.777 19.777 20.504 -0.727 RESID 27 (A): H 7.639 7.639 7.415 0.224 RESID 28 (Y): N 120.159 120.159 117.344 2.815 RESID 28 (Y): HA 4.565 4.565 4.749 -0.184 RESID 28 (Y): CA 56.894 56.894 57.777 -0.883 RESID 28 (Y): CB 37.977 37.977 41.089 -3.112 RESID 28 (Y): H 8.322 8.322 8.375 -0.053 RESID 29 (G): N 121.412 121.412 108.382 13.030 RESID 29 (G): CA 38.585 38.585 43.264 -4.679 RESID 29 (G): H 7.987 7.987 8.089 -0.102 RESID 30 (P): HA 4.130 4.130 4.335 -0.205 RESID 30 (P): CA 64.975 64.975 64.651 0.324 RESID 30 (P): CB 31.632 31.632 32.285 -0.653 RESID 31 (T): N 114.835 114.835 110.308 4.527 RESID 31 (T): HA 3.545 3.545 4.062 -0.517 RESID 31 (T): CA 66.623 66.623 64.016 2.607 RESID 31 (T): CB 67.322 67.322 68.597 -1.274 RESID 31 (T): H 7.504 7.504 8.233 -0.729 RESID 32 (V): HA 3.188 3.188 4.221 -1.033 RESID 32 (V): CA 66.662 66.662 62.458 4.204 RESID 32 (V): CB 31.100 31.100 32.670 -1.570 RESID 33 (R): N 118.871 118.871 121.959 -3.088 RESID 33 (R): H 7.705 7.705 7.629 0.076 RESID 35 (L): N 122.452 122.452 121.565 0.887 RESID 35 (L): HA 3.913 3.913 3.933 -0.020 RESID 35 (L): CA 57.953 57.953 58.431 -0.478 RESID 35 (L): CB 41.577 41.577 41.680 -0.103 RESID 35 (L): H 8.414 8.414 7.837 0.577 RESID 36 (K): N 118.602 118.602 118.380 0.222 RESID 36 (K): HA 3.629 3.629 3.798 -0.169 RESID 36 (K): C 177.646 177.646 179.043 -1.397 RESID 36 (K): CA 61.032 61.032 60.147 0.885 RESID 36 (K): CB 32.121 32.121 31.987 0.134 RESID 36 (K): H 8.346 8.346 7.578 0.768 RESID 37 (E): N 116.535 116.535 119.144 -2.609 RESID 37 (E): HA 3.938 3.938 3.972 -0.034 RESID 37 (E): C 178.917 178.917 179.048 -0.131 RESID 37 (E): CA 59.299 59.299 59.385 -0.086 RESID 37 (E): CB 29.525 29.525 29.482 0.043 RESID 37 (E): H 7.882 7.882 7.824 0.058 RESID 38 (T): N 115.777 115.777 117.011 -1.234 RESID 38 (T): HA 3.885 3.885 3.918 -0.033 RESID 38 (T): C 177.078 177.078 176.824 0.254 RESID 38 (T): CA 67.083 67.083 66.463 0.619 RESID 38 (T): CB 68.602 68.602 68.828 -0.226 RESID 38 (T): H 7.840 7.840 8.177 -0.337 RESID 39 (L): N 122.781 122.781 120.554 2.227 RESID 39 (L): HA 3.608 3.608 3.830 -0.222 RESID 39 (L): C 179.367 179.367 178.349 1.018 RESID 39 (L): CA 58.165 58.165 57.816 0.349 RESID 39 (L): CB 40.534 40.534 41.542 -1.008 RESID 39 (L): H 8.194 8.194 8.476 -0.282 RESID 40 (E): N 120.310 120.310 119.776 0.534 RESID 40 (E): HA 4.336 4.336 4.271 0.065 RESID 40 (E): C 177.682 177.682 179.497 -1.815 RESID 40 (E): H 8.438 8.438 8.145 0.293 RESID 41 (N): N 118.529 118.529 117.369 1.160 RESID 41 (N): HA 4.474 4.474 4.680 -0.206 RESID 41 (N): C 176.560 176.560 175.900 0.660 RESID 41 (N): CA 55.122 55.122 55.028 0.094 RESID 41 (N): CB 38.070 38.070 38.853 -0.783 RESID 41 (N): H 8.194 8.194 7.825 0.369 RESID 42 (S): N 114.049 114.049 114.181 -0.132 RESID 42 (S): HA 4.528 4.528 4.610 -0.082 RESID 42 (S): C 173.557 173.557 174.538 -0.981 RESID 42 (S): CA 58.546 58.546 57.685 0.861 RESID 42 (S): CB 64.011 64.011 63.672 0.339 RESID 42 (S): H 7.498 7.498 7.461 0.037 RESID 43 (G): N 106.802 106.802 109.838 -3.036 RESID 43 (G): C 173.686 173.686 173.379 0.307 RESID 43 (G): CA 45.214 45.214 45.589 -0.375 RESID 43 (G): H 7.611 7.611 7.641 -0.030 RESID 44 (V): N 122.979 122.979 120.948 2.031 RESID 44 (V): HA 3.568 3.568 4.168 -0.600 RESID 44 (V): C 174.252 174.252 174.255 -0.003 RESID 44 (V): CA 61.475 61.475 61.215 0.260 RESID 44 (V): CB 32.304 32.304 33.453 -1.149 RESID 44 (V): H 7.590 7.590 7.745 -0.155 RESID 45 (K): N 126.342 126.342 127.212 -0.870 RESID 45 (K): HA 4.194 4.194 4.510 -0.316 RESID 45 (K): C 175.256 175.256 174.514 0.742 RESID 45 (K): CA 55.634 55.634 55.462 0.173 RESID 45 (K): CB 32.767 32.767 34.082 -1.315 RESID 45 (K): H 7.809 7.809 7.981 -0.172 RESID 46 (V): N 128.519 128.519 125.037 3.482 RESID 46 (V): HA 5.094 5.094 4.957 0.137 RESID 46 (V): C 176.486 176.486 175.370 1.116 RESID 46 (V): CA 60.630 60.630 60.679 -0.049 RESID 46 (V): CB 30.644 30.644 33.717 -3.073 RESID 46 (V): H 8.546 8.546 8.595 -0.049 RESID 47 (T): N 122.092 122.092 121.414 0.678 RESID 47 (T): HA 4.745 4.745 4.749 -0.004 RESID 47 (T): C 173.200 173.200 174.653 -1.453 RESID 47 (T): CA 58.111 58.111 59.486 -1.375 RESID 47 (T): CB 68.945 68.945 70.707 -1.762 RESID 47 (T): H 8.209 8.209 8.243 -0.034 RESID 48 (S): N 121.789 121.789 116.885 4.904 RESID 48 (S): HA 4.182 4.182 4.778 -0.596 RESID 48 (S): CA 59.922 59.922 60.666 -0.744 RESID 48 (S): CB 62.687 62.687 63.692 -1.005 RESID 48 (S): H 8.488 8.488 8.603 -0.115 RESID 49 (N): N 117.861 117.861 118.731 -0.870 RESID 49 (N): HA 4.619 4.619 4.798 -0.179 RESID 49 (N): CA 52.669 52.669 53.201 -0.532 RESID 49 (N): CB 38.134 38.134 38.639 -0.505 RESID 49 (N): H 7.971 7.971 7.816 0.155 RESID 50 (A): N 122.951 122.951 123.020 -0.069 RESID 50 (A): HA 4.150 4.150 4.361 -0.211 RESID 50 (A): C 175.233 175.233 176.130 -0.897 RESID 50 (A): CA 50.398 50.398 50.056 0.342 RESID 50 (A): CB 18.450 18.450 19.005 -0.555 RESID 50 (A): H 6.921 6.921 7.424 -0.503 RESID 51 (P): HA 4.028 4.028 4.124 -0.096 RESID 51 (P): CA 63.151 63.151 63.972 -0.821 RESID 51 (P): CB 31.212 31.212 31.925 -0.713 RESID 52 (Y): N 112.004 112.004 115.435 -3.431 RESID 52 (Y): HA 5.101 5.101 5.171 -0.070 RESID 52 (Y): C 174.249 174.249 174.781 -0.532 RESID 52 (Y): CA 55.799 55.799 56.377 -0.578 RESID 52 (Y): CB 40.342 40.342 40.958 -0.616 RESID 52 (Y): H 6.445 6.445 7.526 -1.081 RESID 53 (H): N 118.392 118.392 120.394 -2.002 RESID 53 (H): HA 4.968 4.968 5.120 -0.152 RESID 53 (H): C 173.140 173.140 173.830 -0.690 RESID 53 (H): CA 53.622 53.622 54.993 -1.371 RESID 53 (H): CB 29.736 29.736 32.889 -3.153 RESID 53 (H): H 9.062 9.062 9.479 -0.417 RESID 54 (L): N 127.637 127.637 126.704 0.933 RESID 54 (L): HA 4.970 4.970 5.170 -0.200 RESID 54 (L): C 173.710 173.710 174.751 -1.041 RESID 54 (L): CA 54.094 54.094 53.426 0.668 RESID 54 (L): CB 42.933 42.933 44.010 -1.077 RESID 54 (L): H 9.400 9.400 9.167 0.233 RESID 55 (V): N 127.777 127.777 127.016 0.761 RESID 55 (V): HA 4.471 4.471 4.741 -0.270 RESID 55 (V): C 176.429 176.429 175.231 1.198 RESID 55 (V): CA 60.351 60.351 60.987 -0.636 RESID 55 (V): CB 33.745 33.745 32.984 0.761 RESID 55 (V): H 9.320 9.320 8.899 0.421 RESID 56 (L): N 126.821 126.821 129.979 -3.158 RESID 56 (L): HA 4.472 4.472 4.700 -0.228 RESID 56 (L): C 175.541 175.541 176.807 -1.266 RESID 56 (L): CA 54.196 54.196 55.422 -1.226 RESID 56 (L): CB 39.330 39.330 41.204 -1.874 RESID 56 (L): H 8.955 8.955 8.905 0.050 RESID 57 (V): N 125.958 125.958 124.419 1.539 RESID 57 (V): HA 3.651 3.651 4.008 -0.357 RESID 57 (V): C 175.937 175.937 175.270 0.667 RESID 57 (V): CA 65.134 65.134 64.708 0.426 RESID 57 (V): CB 32.593 32.593 32.280 0.313 RESID 57 (V): H 8.442 8.442 8.982 -0.540 RESID 58 (R): N 115.546 115.546 114.877 0.669 RESID 58 (R): HA 4.490 4.490 4.713 -0.223 RESID 58 (R): C 173.341 173.341 173.534 -0.193 RESID 58 (R): CA 57.178 57.178 55.471 1.707 RESID 58 (R): CB 33.209 33.209 33.206 0.003 RESID 58 (R): H 7.449 7.449 7.580 -0.131 RESID 59 (E): N 125.444 125.444 123.421 2.023 RESID 59 (E): HA 4.541 4.541 5.148 -0.607 RESID 59 (E): C 174.245 174.245 174.609 -0.364 RESID 59 (E): CA 54.957 54.957 55.424 -0.467 RESID 59 (E): CB 32.329 32.329 32.541 -0.212 RESID 59 (E): H 8.128 8.128 8.673 -0.545 RESID 60 (D): N 124.104 124.104 126.635 -2.531 RESID 60 (D): HA 5.012 5.012 5.002 0.010 RESID 60 (D): C 174.654 174.654 174.657 -0.003 RESID 60 (D): CA 53.142 53.142 53.483 -0.341 RESID 60 (D): CB 44.827 44.827 44.093 0.734 RESID 60 (D): H 8.773 8.773 9.017 -0.244 RESID 61 (N): N 122.730 122.730 118.832 3.898 RESID 61 (N): HA 5.374 5.374 5.110 0.264 RESID 61 (N): CA 52.700 52.700 52.554 0.146 RESID 61 (N): CB 41.045 41.045 40.206 0.839 RESID 61 (N): H 8.577 8.577 8.606 -0.029 RESID 62 (Q): N 120.643 120.643 122.857 -2.214 RESID 62 (Q): HA 5.380 5.380 4.534 0.846 RESID 62 (Q): C 174.863 174.863 175.206 -0.343 RESID 62 (Q): H 8.751 8.751 9.003 -0.252 RESID 63 (Q): N 122.150 122.150 121.491 0.659 RESID 63 (Q): HA 5.290 5.290 4.809 0.481 RESID 63 (Q): C 174.012 174.012 175.414 -1.402 RESID 63 (Q): CA 54.792 54.792 55.297 -0.505 RESID 63 (Q): CB 31.672 31.672 30.000 1.672 RESID 63 (Q): H 8.645 8.645 8.677 -0.032 RESID 64 (R): N 122.735 122.735 125.086 -2.351 RESID 64 (R): HA 4.785 4.785 4.804 -0.019 RESID 64 (R): C 174.956 174.956 175.299 -0.343 RESID 64 (R): H 8.752 8.752 8.838 -0.086 RESID 65 (T): N 119.873 119.873 116.444 3.429 RESID 65 (T): HA 4.380 4.380 4.708 -0.328 RESID 65 (T): C 174.269 174.269 175.353 -1.084 RESID 65 (T): CA 62.358 62.358 61.537 0.821 RESID 65 (T): CB 69.224 69.224 69.765 -0.541 RESID 65 (T): H 8.724 8.724 8.412 0.312 RESID 66 (V): N 124.436 124.436 119.626 4.810 RESID 66 (V): HA 3.990 3.990 4.169 -0.179 RESID 66 (V): C 175.264 175.264 175.891 -0.627 RESID 66 (V): CA 61.905 61.905 61.993 -0.088 RESID 66 (V): CB 33.196 33.196 32.147 1.049 RESID 66 (V): H 8.432 8.432 8.741 -0.309 RESID 67 (S): N 115.742 115.742 114.040 1.702 RESID 67 (S): HA 4.390 4.390 4.262 0.128 RESID 67 (S): C 173.446 173.446 173.117 0.329 RESID 67 (S): CA 57.238 57.238 60.456 -3.218 RESID 67 (S): CB 63.944 63.944 62.778 1.166 RESID 67 (S): H 7.786 7.786 8.289 -0.503 RESID 68 (Y): N 122.316 122.316 118.135 4.181 RESID 68 (Y): HA 4.637 4.637 4.726 -0.089 RESID 68 (Y): C 176.250 176.250 173.967 2.283 RESID 68 (Y): CA 57.300 57.300 57.526 -0.226 RESID 68 (Y): CB 39.203 39.203 39.744 -0.541 RESID 68 (Y): H 8.319 8.319 8.034 0.285 RESID 69 (T): N 115.073 115.073 115.132 -0.059 RESID 69 (T): HA 4.183 4.183 4.330 -0.147 RESID 69 (T): C 175.237 175.237 175.288 -0.051 RESID 69 (T): CA 61.799 61.799 60.805 0.994 RESID 69 (T): CB 69.556 69.556 69.294 0.262 RESID 69 (T): H 8.396 8.396 8.672 -0.277 RESID 70 (G): N 110.945 110.945 107.847 3.098 RESID 70 (G): C 174.230 174.230 174.648 -0.418 RESID 70 (G): CA 45.537 45.537 44.466 1.071 RESID 70 (G): H 8.011 8.011 8.148 -0.137 RESID 71 (S): N 114.877 114.877 118.354 -3.477 RESID 71 (S): HA 4.310 4.310 4.522 -0.212 RESID 71 (S): C 174.328 174.328 175.250 -0.922 RESID 71 (S): CA 57.934 57.934 58.156 -0.222 RESID 71 (S): CB 63.469 63.469 63.684 -0.215 RESID 71 (S): H 7.956 7.956 7.598 0.358 RESID 72 (A): N 124.801 124.801 129.786 -4.985 RESID 72 (A): HA 4.153 4.153 4.425 -0.272 RESID 72 (A): C 177.606 177.606 178.538 -0.932 RESID 72 (A): CA 52.640 52.640 53.514 -0.874 RESID 72 (A): CB 18.699 18.699 18.699 0.000 RESID 72 (A): H 8.275 8.275 9.209 -0.934 RESID 73 (R): N 117.620 117.620 117.424 0.196 RESID 73 (R): HA 4.171 4.171 4.231 -0.060 RESID 73 (R): C 176.083 176.083 176.491 -0.408 RESID 73 (R): CA 55.869 55.869 55.962 -0.093 RESID 73 (R): CB 30.504 30.504 30.705 -0.201 RESID 73 (R): H 7.976 7.976 8.068 -0.092 RESID 74 (G): N 108.468 108.468 107.303 1.165 RESID 74 (G): C 172.603 172.603 173.521 -0.918 RESID 74 (G): H 7.846 7.846 7.628 0.218 RESID 75 (A): N 123.096 123.096 126.278 -3.182 RESID 75 (A): HA 4.283 4.283 4.085 0.198 RESID 75 (A): CA 51.829 51.829 52.303 -0.474 RESID 75 (A): CB 20.165 20.165 19.624 0.541 RESID 75 (A): H 8.083 8.083 8.065 0.018 RESID 76 (E): N 119.605 119.605 122.387 -2.782 RESID 76 (E): HA 4.324 4.324 3.854 0.470 RESID 76 (E): C 175.019 175.019 175.645 -0.626 RESID 76 (E): H 7.982 7.982 8.244 -0.262 RESID 77 (F): N 121.913 121.913 124.208 -2.295 RESID 77 (F): HA 5.114 5.114 4.504 0.610 RESID 77 (F): C 173.621 173.621 174.956 -1.335 RESID 77 (F): CA 55.713 55.713 57.545 -1.832 RESID 77 (F): CB 42.341 42.341 39.810 2.531 RESID 77 (F): H 8.884 8.884 8.196 0.688 RESID 78 (E): N 121.292 121.292 119.294 1.998 RESID 78 (E): HA 4.945 4.945 4.850 0.095 RESID 78 (E): C 175.562 175.562 174.761 0.801 RESID 78 (E): CA 54.596 54.596 54.658 -0.062 RESID 78 (E): CB 33.447 33.447 33.854 -0.407 RESID 78 (E): H 9.108 9.108 8.242 0.866 RESID 79 (L): N 131.195 131.195 121.378 9.817 RESID 79 (L): HA 5.170 5.170 5.196 -0.026 RESID 79 (L): C 175.730 175.730 175.972 -0.242 RESID 79 (L): CA 53.741 53.741 53.657 0.084 RESID 79 (L): CB 43.627 43.627 45.932 -2.305 RESID 79 (L): H 9.534 9.534 9.010 0.524 RESID 80 (T): N 116.461 116.461 118.665 -2.204 RESID 80 (T): HA 5.072 5.072 4.963 0.109 RESID 80 (T): C 173.854 173.854 173.270 0.584 RESID 80 (T): CA 61.613 61.613 61.538 0.076 RESID 80 (T): CB 71.007 71.007 70.623 0.384 RESID 80 (T): H 8.533 8.533 8.188 0.345 RESID 81 (N): N 127.035 127.035 125.518 1.517 RESID 81 (N): HA 5.582 5.582 5.514 0.068 RESID 81 (N): C 173.309 173.309 174.252 -0.943 RESID 81 (N): CA 51.878 51.878 52.371 -0.493 RESID 81 (N): CB 42.000 42.000 42.457 -0.457 RESID 81 (N): H 8.817 8.817 8.945 -0.128 RESID 82 (T): N 118.340 118.340 118.954 -0.614 RESID 82 (T): HA 5.222 5.222 4.993 0.229 RESID 82 (T): C 174.330 174.330 172.944 1.386 RESID 82 (T): CA 60.911 60.911 62.026 -1.115 RESID 82 (T): CB 71.607 71.607 70.980 0.627 RESID 82 (T): H 8.594 8.594 9.199 -0.605 RESID 83 (I): N 122.912 122.912 127.717 -4.805 RESID 83 (I): HA 4.900 4.900 4.659 0.241 RESID 83 (I): C 174.633 174.633 174.053 0.580 RESID 83 (I): CA 60.624 60.624 59.987 0.637 RESID 83 (I): CB 42.031 42.031 39.267 2.764 RESID 83 (I): H 8.867 8.867 9.120 -0.253 RESID 84 (N): N 126.491 126.491 125.250 1.241 RESID 84 (N): HA 5.207 5.207 4.915 0.292 RESID 84 (N): C 173.972 173.972 173.918 0.054 RESID 84 (N): CA 52.704 52.704 52.089 0.615 RESID 84 (N): CB 40.130 40.130 41.404 -1.274 RESID 84 (N): H 8.782 8.782 8.903 -0.121 RESID 85 (Y): N 120.162 120.162 121.153 -0.991 RESID 85 (Y): HA 5.731 5.731 5.416 0.315 RESID 85 (Y): C 172.303 172.303 173.248 -0.945 RESID 85 (Y): CA 55.193 55.193 55.853 -0.660 RESID 85 (Y): CB 42.431 42.431 41.250 1.181 RESID 85 (Y): H 8.895 8.895 8.623 0.272 RESID 86 (E): N 118.783 118.783 117.734 1.049 RESID 86 (E): HA 5.003 5.003 5.035 -0.032 RESID 86 (E): C 175.468 175.468 174.940 0.528 RESID 86 (E): CA 53.763 53.763 54.891 -1.128 RESID 86 (E): CB 33.572 33.572 35.203 -1.631 RESID 86 (E): H 9.161 9.161 8.542 0.619 RESID 87 (I): N 119.716 119.716 123.128 -3.412 RESID 87 (I): HA 5.164 5.164 5.160 0.004 RESID 87 (I): C 174.776 174.776 174.919 -0.143 RESID 87 (I): CA 59.359 59.359 58.723 0.636 RESID 87 (I): CB 37.917 37.917 37.840 0.077 RESID 87 (I): H 8.490 8.490 9.030 -0.540 RESID 88 (V): N 129.762 129.762 128.395 1.367 RESID 88 (V): HA 4.742 4.742 4.807 -0.065 RESID 88 (V): C 176.193 176.193 176.241 -0.048 RESID 88 (V): CA 60.898 60.898 61.194 -0.296 RESID 88 (V): CB 35.056 35.056 32.194 2.862 RESID 88 (V): H 9.662 9.662 8.943 0.719 RESID 89 (G): N 114.762 114.762 115.690 -0.928 RESID 89 (G): C 173.163 173.163 172.944 0.219 RESID 89 (G): CA 43.544 43.544 44.454 -0.910 RESID 89 (G): H 8.925 8.925 8.992 -0.067 RESID 90 (A): N 125.419 125.419 121.546 3.873 RESID 90 (A): HA 4.220 4.220 4.471 -0.251 RESID 90 (A): C 178.666 178.666 176.697 1.969 RESID 90 (A): CA 52.315 52.315 50.890 1.425 RESID 90 (A): CB 18.586 18.586 20.637 -2.051 RESID 90 (A): H 8.218 8.218 8.006 0.212 RESID 91 (N): N 114.731 114.731 115.803 -1.072 RESID 91 (N): HA 4.171 4.171 4.409 -0.238 RESID 91 (N): C 173.716 173.716 174.242 -0.526 RESID 91 (N): CA 54.306 54.306 54.292 0.014 RESID 91 (N): CB 36.930 36.930 36.610 0.320 RESID 91 (N): H 8.834 8.834 8.973 -0.139 RESID 92 (D): N 110.149 110.149 114.351 -4.202 RESID 92 (D): HA 3.812 3.812 4.229 -0.417 RESID 92 (D): C 175.028 175.028 175.219 -0.191 RESID 92 (D): CA 55.519 55.519 55.209 0.310 RESID 92 (D): CB 39.173 39.173 40.282 -1.109 RESID 92 (D): H 8.272 8.272 8.449 -0.177 RESID 93 (L): N 119.334 119.334 120.650 -1.316 RESID 93 (L): HA 4.171 4.171 4.581 -0.410 RESID 93 (L): C 175.940 175.940 175.651 0.289 RESID 93 (L): CA 54.728 54.728 54.885 -0.157 RESID 93 (L): CB 42.249 42.249 43.754 -1.505 RESID 93 (L): H 7.043 7.043 7.633 -0.590 RESID 94 (V): N 125.271 125.271 124.331 0.940 RESID 94 (V): HA 3.713 3.713 4.258 -0.545 RESID 94 (V): C 175.993 175.993 175.309 0.684 RESID 94 (V): CA 64.195 64.195 63.037 1.158 RESID 94 (V): CB 31.253 31.253 32.643 -1.390 RESID 94 (V): H 8.502 8.502 8.373 0.129 RESID 95 (L): N 127.142 127.142 129.580 -2.438 RESID 95 (L): HA 4.159 4.159 4.413 -0.254 RESID 95 (L): C 177.361 177.361 176.828 0.533 RESID 95 (L): CA 55.684 55.684 56.247 -0.563 RESID 95 (L): CB 42.454 42.454 43.088 -0.634 RESID 95 (L): H 9.377 9.377 9.219 0.158 RESID 96 (M): N 112.901 112.901 112.501 0.400 RESID 96 (M): HA 4.532 4.532 4.801 -0.269 RESID 96 (M): C 173.518 173.518 173.859 -0.341 RESID 96 (M): CA 54.981 54.981 54.672 0.309 RESID 96 (M): CB 36.740 36.740 36.514 0.226 RESID 96 (M): H 7.480 7.480 7.535 -0.055 RESID 97 (S): N 115.785 115.785 116.916 -1.131 RESID 97 (S): HA 4.844 4.844 5.062 -0.218 RESID 97 (S): C 172.748 172.748 173.166 -0.418 RESID 97 (S): CA 56.707 56.707 56.571 0.136 RESID 97 (S): CB 64.406 64.406 64.837 -0.431 RESID 97 (S): H 8.326 8.326 8.417 -0.091 RESID 98 (N): N 122.291 122.291 120.971 1.320 RESID 98 (N): HA 4.498 4.498 4.903 -0.405 RESID 98 (N): C 172.093 172.093 172.154 -0.061 RESID 98 (N): CA 52.115 52.115 52.310 -0.195 RESID 98 (N): CB 42.543 42.543 41.952 0.591 RESID 98 (N): H 8.071 8.071 8.148 -0.077 RESID 99 (Q): N 117.458 117.458 118.557 -1.099 RESID 99 (Q): HA 5.498 5.498 5.137 0.361 RESID 99 (Q): C 175.264 175.264 174.468 0.796 RESID 99 (Q): CA 54.123 54.123 54.052 0.071 RESID 99 (Q): CB 32.595 32.595 32.333 0.262 RESID 99 (Q): H 9.254 9.254 8.194 1.060 RESID 100 (V): N 116.230 116.230 118.186 -1.956 RESID 100 (V): HA 4.677 4.677 4.535 0.142 RESID 100 (V): C 173.634 173.634 174.780 -1.146 RESID 100 (V): CA 59.652 59.652 60.142 -0.489 RESID 100 (V): CB 34.169 34.169 34.833 -0.664 RESID 100 (V): H 8.727 8.727 8.477 0.250 RESID 101 (Q): N 122.155 122.155 122.376 -0.221 RESID 101 (Q): HA 5.372 5.372 5.224 0.148 RESID 101 (Q): C 173.897 173.897 174.394 -0.497 RESID 101 (Q): CA 54.764 54.764 54.105 0.659 RESID 101 (Q): CB 34.185 34.185 32.315 1.870 RESID 101 (Q): H 8.600 8.600 8.242 0.358 RESID 102 (V): N 121.390 121.390 116.603 4.787 RESID 102 (V): HA 4.478 4.478 4.589 -0.111 RESID 102 (V): C 172.571 172.571 174.361 -1.790 RESID 102 (V): CA 60.239 60.239 61.085 -0.846 RESID 102 (V): CB 35.081 35.081 35.387 -0.306 RESID 102 (V): H 8.599 8.599 8.180 0.419 RESID 103 (Q): N 124.059 124.059 123.679 0.380 RESID 103 (Q): HA 5.609 5.609 5.170 0.439 RESID 103 (Q): C 174.976 174.976 175.226 -0.250 RESID 103 (Q): CA 54.219 54.219 54.662 -0.443 RESID 103 (Q): CB 33.577 33.577 31.087 2.490 RESID 103 (Q): H 8.321 8.321 8.441 -0.120 RESID 104 (K): N 123.508 123.508 124.886 -1.378 RESID 104 (K): HA 4.657 4.657 4.785 -0.128 RESID 104 (K): C 174.236 174.236 174.441 -0.205 RESID 104 (K): CA 54.326 54.326 53.932 0.394 RESID 104 (K): CB 37.702 37.702 35.403 2.299 RESID 104 (K): H 8.919 8.919 8.340 0.579 RESID 105 (V): N 121.315 121.315 120.177 1.138 RESID 105 (V): HA 5.112 5.112 4.512 0.600 RESID 105 (V): C 175.505 175.505 174.874 0.631 RESID 105 (V): CA 60.630 60.630 59.550 1.080 RESID 105 (V): CB 33.812 33.812 35.049 -1.237 RESID 105 (V): H 8.260 8.260 8.357 -0.097 RESID 106 (Y): N 126.079 126.079 124.820 1.259 RESID 106 (Y): HA 4.810 4.810 4.886 -0.076 RESID 106 (Y): C 172.305 172.305 175.038 -2.733 RESID 106 (Y): CA 56.004 56.004 55.690 0.314 RESID 106 (Y): CB 41.395 41.395 39.241 2.154 RESID 106 (Y): H 9.063 9.063 7.616 1.447 RESID 107 (V): N 122.345 122.345 123.898 -1.553 RESID 107 (V): HA 4.317 4.317 3.983 0.334 RESID 107 (V): H 8.061 8.061 8.516 -0.455 RESID 108 (H): N 126.177 126.177 128.155 -1.978 RESID 108 (H): HA 4.519 4.519 4.449 0.070 RESID 108 (H): C 173.558 173.558 174.803 -1.245 RESID 108 (H): CA 55.670 55.670 55.940 -0.270 RESID 108 (H): CB 31.110 31.110 30.140 0.970 RESID 108 (H): H 8.704 8.704 8.693 0.011 RESID 109 (D): N 126.532 126.532 126.833 -0.301 RESID 109 (D): HA 4.477 4.477 4.775 -0.298 RESID 109 (D): C 176.580 176.580 176.410 0.170 RESID 109 (D): CA 52.732 52.732 53.574 -0.842 RESID 109 (D): CB 41.649 41.649 43.191 -1.542 RESID 109 (D): H 8.189 8.189 8.547 -0.358 RESID 110 (E): N 123.526 123.526 123.068 0.458 RESID 110 (E): HA 3.909 3.909 4.067 -0.158 RESID 110 (E): C 176.637 176.637 178.049 -1.412 RESID 110 (E): CA 57.604 57.604 59.322 -1.718 RESID 110 (E): CB 29.328 29.328 30.027 -0.699 RESID 110 (E): H 8.583 8.583 8.829 -0.246 RESID 111 (N): N 116.052 116.052 116.950 -0.898 RESID 111 (N): HA 4.560 4.560 4.613 -0.053 RESID 111 (N): C 174.960 174.960 177.143 -2.183 RESID 111 (N): CA 53.556 53.556 54.964 -1.408 RESID 111 (N): CB 38.658 38.658 38.972 -0.314 RESID 111 (N): H 8.381 8.381 8.253 0.128 RESID 112 (N): N 118.383 118.383 120.308 -1.925 RESID 112 (N): HA 4.599 4.599 4.899 -0.300 RESID 112 (N): C 175.021 175.021 175.011 0.010 RESID 112 (N): CA 52.453 52.453 52.230 0.223 RESID 112 (N): CB 38.144 38.144 36.969 1.175 RESID 112 (N): H 7.698 7.698 8.535 -0.837 RESID 113 (L): N 123.168 123.168 122.775 0.393 RESID 113 (L): HA 4.059 4.059 4.437 -0.378 RESID 113 (L): C 178.231 178.231 178.264 -0.033 RESID 113 (L): CA 56.547 56.547 58.372 -1.825 RESID 113 (L): CB 41.602 41.602 42.456 -0.854 RESID 113 (L): H 8.318 8.318 7.496 0.822 RESID 114 (I): N 118.587 118.587 116.967 1.620 RESID 114 (I): HA 3.987 3.987 4.078 -0.091 RESID 114 (I): C 177.277 177.277 177.999 -0.722 RESID 114 (I): CA 61.888 61.888 62.893 -1.005 RESID 114 (I): CB 38.014 38.014 37.694 0.320 RESID 114 (I): H 7.903 7.903 8.067 -0.164 RESID 115 (G): N 110.527 110.527 108.747 1.780 RESID 115 (G): C 175.309 175.309 176.107 -0.798 RESID 115 (G): CA 45.748 45.748 47.084 -1.336 RESID 115 (G): H 8.091 8.091 8.354 -0.263 RESID 116 (S): N 116.817 116.817 116.343 0.474 RESID 116 (S): HA 4.274 4.274 4.139 0.135 RESID 116 (S): C 175.338 175.338 175.771 -0.433 RESID 116 (S): CA 60.457 60.457 61.245 -0.788 RESID 116 (S): CB 63.087 63.087 62.789 0.298 RESID 116 (S): H 8.274 8.274 8.221 0.053 RESID 117 (D): N 121.707 121.707 119.971 1.736 RESID 117 (D): HA 4.353 4.353 4.292 0.061 RESID 117 (D): C 178.565 178.565 177.847 0.718 RESID 117 (D): CA 56.480 56.480 56.584 -0.104 RESID 117 (D): CB 40.113 40.113 41.017 -0.904 RESID 117 (D): H 8.478 8.478 7.817 0.661 RESID 118 (Q): N 120.557 120.557 117.743 2.814 RESID 118 (Q): HA 4.009 4.009 4.116 -0.107 RESID 118 (Q): C 176.125 176.125 177.785 -1.660 RESID 118 (Q): CA 58.435 58.435 57.857 0.578 RESID 118 (Q): CB 28.016 28.016 28.993 -0.977 RESID 118 (Q): H 8.000 8.000 7.594 0.406 RESID 119 (E): N 121.093 121.093 119.027 2.066 RESID 119 (E): HA 3.887 3.887 4.223 -0.336 RESID 119 (E): C 178.526 178.526 178.243 0.283 RESID 119 (E): CA 59.168 59.168 57.886 1.282 RESID 119 (E): CB 29.598 29.598 29.538 0.060 RESID 119 (E): H 8.154 8.154 7.664 0.490 RESID 120 (A): N 121.017 121.017 122.341 -1.324 RESID 120 (A): HA 3.588 3.588 3.393 0.195 RESID 120 (A): C 179.194 179.194 178.446 0.748 RESID 120 (A): CA 54.712 54.712 54.944 -0.232 RESID 120 (A): CB 17.532 17.532 17.639 -0.107 RESID 120 (A): H 8.022 8.022 7.733 0.289 RESID 121 (A): N 119.511 119.511 118.895 0.616 RESID 121 (A): HA 3.849 3.849 3.866 -0.017 RESID 121 (A): C 176.545 176.545 179.216 -2.671 RESID 121 (A): CA 54.999 54.999 54.599 0.400 RESID 121 (A): CB 17.817 17.817 17.984 -0.167 RESID 121 (A): H 7.716 7.716 8.012 -0.296 RESID 122 (Q): N 119.148 119.148 118.038 1.110 RESID 122 (Q): HA 3.973 3.973 4.125 -0.152 RESID 122 (Q): CA 58.553 58.553 58.619 -0.066 RESID 122 (Q): CB 27.701 27.701 28.447 -0.746 RESID 122 (Q): H 7.938 7.938 7.961 -0.023 RESID 123 (L): N 121.146 121.146 121.276 -0.130 RESID 123 (L): HA 3.956 3.956 3.984 -0.028 RESID 123 (L): C 179.344 179.344 179.043 0.301 RESID 123 (L): CA 57.763 57.763 58.320 -0.557 RESID 123 (L): CB 41.695 41.695 41.427 0.268 RESID 123 (L): H 7.900 7.900 7.318 0.582 RESID 124 (R): N 117.698 117.698 119.294 -1.596 RESID 124 (R): HA 3.876 3.876 3.944 -0.068 RESID 124 (R): C 179.699 179.699 178.627 1.072 RESID 124 (R): CA 59.587 59.587 58.955 0.632 RESID 124 (R): CB 29.571 29.571 29.699 -0.128 RESID 124 (R): H 8.194 8.194 7.726 0.468 RESID 125 (S): N 115.296 115.296 114.472 0.824 RESID 125 (S): HA 4.055 4.055 4.245 -0.190 RESID 125 (S): C 179.710 179.710 177.122 2.588 RESID 125 (S): CA 59.360 59.360 61.768 -2.408 RESID 125 (S): CB 62.382 62.382 63.009 -0.627 RESID 125 (S): H 7.784 7.784 8.038 -0.254 RESID 126 (E): N 123.239 123.239 121.828 1.411 RESID 126 (E): HA 3.890 3.890 4.094 -0.204 RESID 126 (E): H 7.961 7.961 7.771 0.190 RESID 127 (M): N 118.440 118.440 117.608 0.832 RESID 127 (M): HA 3.891 3.891 4.184 -0.293 RESID 127 (M): H 8.409 8.409 8.120 0.289 RESID 129 (R): N 118.026 118.026 118.382 -0.356 RESID 129 (R): HA 3.848 3.848 4.069 -0.221 RESID 129 (R): H 7.579 7.579 8.207 -0.628 RESID 130 (D): N 120.072 120.072 120.714 -0.642 RESID 130 (D): HA 4.262 4.262 4.424 -0.162 RESID 130 (D): CA 57.362 57.362 57.802 -0.440 RESID 130 (D): CB 41.111 41.111 40.897 0.214 RESID 130 (D): H 7.946 7.946 7.573 0.373 RESID 131 (L): N 120.408 120.408 119.473 0.935 RESID 131 (L): HA 3.839 3.839 3.963 -0.124 RESID 131 (L): H 8.212 8.212 8.135 0.077 RESID 132 (I): N 118.499 118.499 117.522 0.977 RESID 132 (I): HA 3.440 3.440 3.707 -0.267 RESID 132 (I): CA 64.309 64.309 63.344 0.965 RESID 132 (I): CB 36.324 36.324 36.333 -0.009 RESID 132 (I): H 8.183 8.183 7.444 0.739 RESID 133 (Q): N 121.151 121.151 119.704 1.447 RESID 133 (Q): HA 3.900 3.900 4.052 -0.152 RESID 133 (Q): CA 59.285 59.285 58.850 0.435 RESID 133 (Q): CB 27.720 27.720 28.237 -0.517 RESID 133 (Q): H 8.224 8.224 7.861 0.363 RESID 134 (Q): N 118.656 118.656 117.348 1.308 RESID 134 (Q): HA 3.898 3.898 4.147 -0.249 RESID 134 (Q): CA 59.616 59.616 57.568 2.048 RESID 134 (Q): CB 29.344 29.344 28.542 0.802 RESID 134 (Q): H 8.377 8.377 8.168 0.209 RESID 135 (L): N 120.442 120.442 120.947 -0.505 RESID 135 (L): HA 3.623 3.623 4.128 -0.505 RESID 135 (L): C 178.231 178.231 179.240 -1.009 RESID 135 (L): CA 58.204 58.204 57.444 0.760 RESID 135 (L): CB 41.891 41.891 42.113 -0.222 RESID 135 (L): H 8.327 8.327 8.205 0.122 RESID 136 (S): N 113.641 113.641 116.145 -2.504 RESID 136 (S): HA 3.840 3.840 3.955 -0.115 RESID 136 (S): CA 62.681 62.681 61.658 1.023 RESID 136 (S): CB 62.853 62.853 62.498 0.355 RESID 136 (S): H 8.411 8.411 8.419 -0.008 RESID 137 (M): N 118.314 118.314 120.956 -2.642 RESID 137 (M): HA 3.962 3.962 4.053 -0.091 RESID 137 (M): C 179.626 179.626 177.919 1.707 RESID 137 (M): CA 58.585 58.585 59.002 -0.417 RESID 137 (M): CB 32.167 32.167 32.121 0.046 RESID 137 (M): H 8.069 8.069 7.457 0.612 RESID 138 (R): N 118.991 118.991 119.008 -0.017 RESID 138 (R): HA 3.946 3.946 4.081 -0.135 RESID 138 (R): C 179.878 179.878 178.517 1.361 RESID 138 (R): CA 58.280 58.280 58.837 -0.557 RESID 138 (R): CB 28.946 28.946 29.458 -0.512 RESID 138 (R): H 7.798 7.798 7.639 0.159 RESID 139 (L): N 118.356 118.356 117.131 1.225 RESID 139 (L): HA 3.910 3.910 4.090 -0.180 RESID 139 (L): C 178.953 178.953 178.684 0.269 RESID 139 (L): CA 56.982 56.982 57.461 -0.478 RESID 139 (L): CB 41.620 41.620 41.624 -0.004 RESID 139 (L): H 7.844 7.844 7.924 -0.080 RESID 140 (Q): N 118.057 118.057 117.980 0.077 RESID 140 (Q): HA 3.336 3.336 4.338 -1.002 RESID 140 (Q): C 175.613 175.613 176.523 -0.910 RESID 140 (Q): CA 58.180 58.180 57.798 0.382 RESID 140 (Q): CB 28.471 28.471 29.313 -0.842 RESID 140 (Q): H 7.957 7.957 7.644 0.313 RESID 141 (A): N 116.954 116.954 121.504 -4.550 RESID 141 (A): HA 4.142 4.142 4.481 -0.339 RESID 141 (A): C 177.784 177.784 177.080 0.704 RESID 141 (A): CA 51.959 51.959 51.909 0.050 RESID 141 (A): CB 19.007 19.007 19.325 -0.318 RESID 141 (A): H 6.866 6.866 7.354 -0.488 RESID 142 (L): N 117.770 117.770 119.979 -2.209 RESID 142 (L): HA 4.513 4.513 4.695 -0.182 RESID 142 (L): C 176.673 176.673 175.993 0.680 RESID 142 (L): CA 54.505 54.505 53.735 0.770 RESID 142 (L): CB 43.211 43.211 43.663 -0.452 RESID 142 (L): H 6.987 6.987 7.388 -0.401 RESID 143 (T): N 109.535 109.535 113.398 -3.863 RESID 143 (T): HA 4.781 4.781 4.903 -0.122 RESID 143 (T): C 173.488 173.488 173.869 -0.381 RESID 143 (T): CA 57.731 57.731 58.533 -0.802 RESID 143 (T): CB 69.561 69.561 69.843 -0.282 RESID 143 (T): H 7.460 7.460 8.083 -0.623 RESID 144 (P): HA 3.980 3.980 4.143 -0.163 RESID 144 (P): CA 65.546 65.546 65.623 -0.077 RESID 144 (P): CB 31.597 31.597 31.513 0.084 RESID 145 (A): N 117.211 117.211 120.396 -3.185 RESID 145 (A): HA 4.056 4.056 3.997 0.059 RESID 145 (A): CA 55.023 55.023 55.393 -0.370 RESID 145 (A): CB 18.087 18.087 18.355 -0.268 RESID 145 (A): H 7.993 7.993 8.412 -0.419 RESID 146 (Q): N 118.478 118.478 118.315 0.163 RESID 146 (Q): HA 3.963 3.963 3.979 -0.016 RESID 146 (Q): C 179.928 179.928 178.812 1.116 RESID 146 (Q): CA 58.349 58.349 58.798 -0.449 RESID 146 (Q): CB 28.591 28.591 28.593 -0.002 RESID 146 (Q): H 7.718 7.718 7.639 0.079 RESID 147 (L): N 121.575 121.575 120.035 1.540 RESID 147 (L): HA 3.808 3.808 3.922 -0.114 RESID 147 (L): C 178.060 178.060 178.787 -0.727 RESID 147 (L): CA 57.753 57.753 57.468 0.285 RESID 147 (L): CB 40.179 40.179 41.426 -1.247 RESID 147 (L): H 7.731 7.731 7.694 0.037 RESID 148 (D): N 120.271 120.271 119.737 0.534 RESID 148 (D): HA 4.438 4.438 4.410 0.028 RESID 148 (D): C 179.343 179.343 178.302 1.041 RESID 148 (D): CA 57.107 57.107 58.281 -1.174 RESID 148 (D): CB 40.248 40.248 41.345 -1.097 RESID 148 (D): H 8.679 8.679 8.391 0.288 RESID 149 (E): N 120.247 120.247 119.041 1.206 RESID 149 (E): HA 4.112 4.112 4.030 0.082 RESID 149 (E): C 178.408 178.408 178.668 -0.260 RESID 149 (E): CA 58.770 58.770 59.217 -0.447 RESID 149 (E): CB 28.795 28.795 29.255 -0.460 RESID 149 (E): H 7.736 7.736 8.634 -0.898 RESID 150 (A): N 121.954 121.954 122.158 -0.204 RESID 150 (A): HA 4.140 4.140 3.940 0.200 RESID 150 (A): C 180.839 180.839 179.764 1.075 RESID 150 (A): CA 54.787 54.787 55.243 -0.456 RESID 150 (A): CB 17.769 17.769 18.325 -0.555 RESID 150 (A): H 7.992 7.992 7.741 0.251 RESID 151 (Q): N 121.355 121.355 119.206 2.149 RESID 151 (Q): HA 3.823 3.823 4.017 -0.194 RESID 151 (Q): C 177.510 177.510 178.191 -0.681 RESID 151 (Q): CA 59.430 59.430 58.673 0.757 RESID 151 (Q): CB 27.940 27.940 28.385 -0.445 RESID 151 (Q): H 8.782 8.782 7.934 0.847 RESID 152 (R): N 119.576 119.576 119.442 0.134 RESID 152 (R): HA 4.020 4.020 3.975 0.045 RESID 152 (R): C 180.673 180.673 179.095 1.578 RESID 152 (R): CA 59.722 59.722 59.497 0.225 RESID 152 (R): CB 30.129 30.129 30.101 0.028 RESID 152 (R): H 8.014 8.014 8.084 -0.070 RESID 153 (Q): N 118.474 118.474 118.119 0.355 RESID 153 (Q): HA 4.013 4.013 4.107 -0.094 RESID 153 (Q): C 178.810 178.810 178.250 0.560 RESID 153 (Q): CA 58.647 58.647 58.547 0.099 RESID 153 (Q): CB 27.841 27.841 28.123 -0.282 RESID 153 (Q): H 8.281 8.281 8.437 -0.156 RESID 154 (A): N 123.366 123.366 123.457 -0.091 RESID 154 (A): HA 4.148 4.148 4.016 0.132 RESID 154 (A): C 181.219 181.219 179.794 1.425 RESID 154 (A): CA 54.938 54.938 55.072 -0.134 RESID 154 (A): CB 18.474 18.474 17.941 0.533 RESID 154 (A): H 8.379 8.379 7.866 0.513 RESID 155 (E): N 119.814 119.814 119.036 0.778 RESID 155 (E): HA 3.852 3.852 3.947 -0.095 RESID 155 (E): C 181.624 181.624 179.079 2.545 RESID 155 (E): CA 59.224 59.224 59.360 -0.136 RESID 155 (E): CB 29.183 29.183 29.631 -0.448 RESID 155 (E): H 8.593 8.593 8.467 0.126 RESID 156 (A): N 121.979 121.979 122.260 -0.281 RESID 156 (A): HA 4.066 4.066 4.089 -0.023 RESID 156 (A): C 180.926 180.926 179.554 1.372 RESID 156 (A): CA 54.703 54.703 55.145 -0.442 RESID 156 (A): CB 17.610 17.610 18.394 -0.784 RESID 156 (A): H 7.786 7.786 8.042 -0.256 RESID 157 (K): N 119.944 119.944 119.799 0.145 RESID 157 (K): HA 4.010 4.010 4.032 -0.022 RESID 157 (K): C 178.564 178.564 178.428 0.136 RESID 157 (K): CA 58.684 58.684 58.517 0.167 RESID 157 (K): CB 31.471 31.471 32.006 -0.535 RESID 157 (K): H 7.907 7.907 8.222 -0.315 RESID 158 (A): N 121.041 121.041 121.285 -0.244 RESID 158 (A): HA 4.091 4.091 4.076 0.015 RESID 158 (A): CA 54.712 54.712 55.267 -0.555 RESID 158 (A): CB 17.795 17.795 18.152 -0.357 RESID 158 (A): H 7.849 7.849 8.342 -0.493 RESID 159 (K): N 118.733 118.733 119.427 -0.694 RESID 159 (K): HA 4.006 4.006 4.063 -0.057 RESID 159 (K): CA 58.720 58.720 58.876 -0.156 RESID 159 (K): CB 32.568 32.568 32.447 0.122 RESID 159 (K): H 7.886 7.886 7.791 0.095 RESID 160 (A): N 121.395 121.395 122.338 -0.943 RESID 160 (A): HA 4.103 4.103 4.047 0.056 RESID 160 (A): CA 54.342 54.342 55.320 -0.978 RESID 160 (A): CB 17.929 17.929 18.070 -0.141 RESID 160 (A): H 7.723 7.723 8.341 -0.618 RESID 161 (E): N 118.001 118.001 116.620 1.381 RESID 161 (E): HA 3.996 3.996 4.053 -0.057 RESID 161 (E): CA 58.087 58.087 58.488 -0.401 RESID 161 (E): CB 29.453 29.453 29.095 0.358 RESID 161 (E): H 8.066 8.066 8.238 -0.172 RESID 162 (A): N 121.483 121.483 120.688 0.795 RESID 162 (A): HA 4.103 4.103 4.264 -0.161 RESID 162 (A): C 180.513 180.513 180.239 0.274 RESID 162 (A): CA 53.743 53.743 54.149 -0.406 RESID 162 (A): CB 18.250 18.250 19.163 -0.913 RESID 162 (A): H 7.719 7.719 7.498 0.221 RESID 163 (E): N 117.589 117.589 118.070 -0.481 RESID 163 (E): HA 4.027 4.027 4.087 -0.060 RESID 163 (E): C 174.054 174.054 177.517 -3.463 RESID 163 (E): CA 57.185 57.185 58.025 -0.840 RESID 163 (E): CB 29.586 29.586 29.179 0.407 RESID 163 (E): H 7.889 7.889 8.408 -0.519 RESID 164 (A): N 121.791 121.791 120.689 1.102 RESID 164 (A): HA 4.162 4.162 4.214 -0.052 RESID 164 (A): C 176.384 176.384 178.445 -2.061 RESID 164 (A): CA 52.656 52.656 52.752 -0.096 RESID 164 (A): CB 18.655 18.655 19.165 -0.510 RESID 164 (A): H 7.586 7.586 7.676 -0.090 RESID 165 (L): N 119.834 119.834 116.621 3.213 RESID 165 (L): HA 4.221 4.221 4.278 -0.057 RESID 165 (L): C 179.010 179.010 177.126 1.884 RESID 165 (L): CA 54.951 54.951 55.139 -0.188 RESID 165 (L): CB 41.906 41.906 42.297 -0.391 RESID 165 (L): H 7.675 7.675 7.235 0.440 N HA C CA CB H RESID 3 (S): -3.723 -0.289 ----- 0.112 0.407 -0.332 RESID 4 (G): -3.004 ----- 1.663 0.593 ----- -0.137 RESID 5 (F): 2.410 -0.461 1.858 0.479 -1.071 0.269 RESID 6 (Q): 1.090 -0.605 0.529 0.062 -1.624 -0.429 RESID 7 (L): 2.354 -0.586 0.140 1.091 -1.150 -0.360 RESID 8 (R): 0.489 -0.196 -0.716 -0.361 0.053 -0.218 RESID 9 (G): 1.235 ----- -0.492 -0.920 ----- -0.008 RESID 10 (L): -1.186 -0.318 1.580 0.187 -0.435 0.362 RESID 11 (G): -3.516 ----- 0.337 -0.023 ----- -0.163 RESID 12 (D): -2.190 -0.241 1.009 0.540 1.300 -0.148 RESID 13 (A): -3.464 -0.210 1.690 0.253 -1.903 0.287 RESID 14 (Q): -3.353 -0.493 1.310 0.097 0.039 0.045 RESID 15 (F): -1.314 -0.430 -1.159 0.968 -0.987 0.255 RESID 16 (A): 0.394 -0.076 0.823 -0.570 0.528 -0.216 RESID 17 (L): 0.023 -0.256 -1.563 0.397 -0.556 -0.341 RESID 18 (K): 2.148 -0.181 1.205 -0.151 -0.714 -0.105 RESID 19 (E): -2.239 -0.024 -0.202 -1.264 0.415 -0.072 RESID 20 (I): -2.285 -0.497 -2.117 -0.341 -0.397 0.317 RESID 21 (D): -3.320 -0.398 1.002 -0.174 -0.248 -0.788 RESID 22 (V): -2.188 0.247 -0.626 -0.625 0.105 -1.049 RESID 23 (S): -0.290 -0.213 1.809 0.031 0.045 0.200 RESID 24 (A): ----- -0.506 ----- 1.341 1.514 0.551 RESID 25 (R): -0.400 0.322 ----- ----- ----- -0.236 RESID 27 (A): ----- -0.139 ----- 0.188 -0.727 0.224 RESID 28 (Y): 2.815 -0.184 ----- -0.883 -3.112 -0.053 RESID 29 (G): 13.030 ----- ----- -4.679 ----- -0.102 RESID 30 (P): ----- -0.205 ----- 0.324 -0.653 ----- RESID 31 (T): 4.527 -0.517 ----- 2.607 -1.274 -0.729 RESID 32 (V): ----- -1.033 ----- 4.204 -1.570 ----- RESID 33 (R): -3.088 ----- ----- ----- ----- 0.076 RESID 35 (L): 0.887 -0.020 ----- -0.478 -0.103 0.577 RESID 36 (K): 0.222 -0.169 -1.397 0.885 0.134 0.768 RESID 37 (E): -2.609 -0.034 -0.131 -0.086 0.043 0.058 RESID 38 (T): -1.234 -0.033 0.254 0.619 -0.226 -0.337 RESID 39 (L): 2.227 -0.222 1.018 0.349 -1.008 -0.282 RESID 40 (E): 0.534 0.065 -1.815 ----- ----- 0.293 RESID 41 (N): 1.160 -0.206 0.660 0.094 -0.783 0.369 RESID 42 (S): -0.132 -0.082 -0.981 0.861 0.339 0.037 RESID 43 (G): -3.036 ----- 0.307 -0.375 ----- -0.030 RESID 44 (V): 2.031 -0.600 -0.003 0.260 -1.149 -0.155 RESID 45 (K): -0.870 -0.316 0.742 0.173 -1.315 -0.172 RESID 46 (V): 3.482 0.137 1.116 -0.049 -3.073 -0.049 RESID 47 (T): 0.678 -0.004 -1.453 -1.375 -1.762 -0.034 RESID 48 (S): 4.904 -0.596 ----- -0.744 -1.005 -0.115 RESID 49 (N): -0.870 -0.179 ----- -0.532 -0.505 0.155 RESID 50 (A): -0.069 -0.211 -0.897 0.342 -0.555 -0.503 RESID 51 (P): ----- -0.096 ----- -0.821 -0.713 ----- RESID 52 (Y): -3.431 -0.070 -0.532 -0.578 -0.616 -1.081 RESID 53 (H): -2.002 -0.152 -0.690 -1.371 -3.153 -0.417 RESID 54 (L): 0.933 -0.200 -1.041 0.668 -1.077 0.233 RESID 55 (V): 0.761 -0.270 1.198 -0.636 0.761 0.421 RESID 56 (L): -3.158 -0.228 -1.266 -1.226 -1.874 0.050 RESID 57 (V): 1.539 -0.357 0.667 0.426 0.313 -0.540 RESID 58 (R): 0.669 -0.223 -0.193 1.707 0.003 -0.131 RESID 59 (E): 2.023 -0.607 -0.364 -0.467 -0.212 -0.545 RESID 60 (D): -2.531 0.010 -0.003 -0.341 0.734 -0.244 RESID 61 (N): 3.898 0.264 ----- 0.146 0.839 -0.029 RESID 62 (Q): -2.214 0.846 -0.343 ----- ----- -0.252 RESID 63 (Q): 0.659 0.481 -1.402 -0.505 1.672 -0.032 RESID 64 (R): -2.351 -0.019 -0.343 ----- ----- -0.086 RESID 65 (T): 3.429 -0.328 -1.084 0.821 -0.541 0.312 RESID 66 (V): 4.810 -0.179 -0.627 -0.088 1.049 -0.309 RESID 67 (S): 1.702 0.128 0.329 -3.218 1.166 -0.503 RESID 68 (Y): 4.181 -0.089 2.283 -0.226 -0.541 0.285 RESID 69 (T): -0.059 -0.147 -0.051 0.994 0.262 -0.277 RESID 70 (G): 3.098 ----- -0.418 1.071 ----- -0.137 RESID 71 (S): -3.477 -0.212 -0.922 -0.222 -0.215 0.358 RESID 72 (A): -4.985 -0.272 -0.932 -0.874 0.000 -0.934 RESID 73 (R): 0.196 -0.060 -0.408 -0.093 -0.201 -0.092 RESID 74 (G): 1.165 ----- -0.918 ----- ----- 0.218 RESID 75 (A): -3.182 0.198 ----- -0.474 0.541 0.018 RESID 76 (E): -2.782 0.470 -0.626 ----- ----- -0.262 RESID 77 (F): -2.295 0.610 -1.335 -1.832 2.531 0.688 RESID 78 (E): 1.998 0.095 0.801 -0.062 -0.407 0.866 RESID 79 (L): 9.817 -0.026 -0.242 0.084 -2.305 0.524 RESID 80 (T): -2.204 0.109 0.584 0.076 0.384 0.345 RESID 81 (N): 1.517 0.068 -0.943 -0.493 -0.457 -0.128 RESID 82 (T): -0.614 0.229 1.386 -1.115 0.627 -0.605 RESID 83 (I): -4.805 0.241 0.580 0.637 2.764 -0.253 RESID 84 (N): 1.241 0.292 0.054 0.615 -1.274 -0.121 RESID 85 (Y): -0.991 0.315 -0.945 -0.660 1.181 0.272 RESID 86 (E): 1.049 -0.032 0.528 -1.128 -1.631 0.619 RESID 87 (I): -3.412 0.004 -0.143 0.636 0.077 -0.540 RESID 88 (V): 1.367 -0.065 -0.048 -0.296 2.862 0.719 RESID 89 (G): -0.928 ----- 0.219 -0.910 ----- -0.067 RESID 90 (A): 3.873 -0.251 1.969 1.425 -2.051 0.212 RESID 91 (N): -1.072 -0.238 -0.526 0.014 0.320 -0.139 RESID 92 (D): -4.202 -0.417 -0.191 0.310 -1.109 -0.177 RESID 93 (L): -1.316 -0.410 0.289 -0.157 -1.505 -0.590 RESID 94 (V): 0.940 -0.545 0.684 1.158 -1.390 0.129 RESID 95 (L): -2.438 -0.254 0.533 -0.563 -0.634 0.158 RESID 96 (M): 0.400 -0.269 -0.341 0.309 0.226 -0.055 RESID 97 (S): -1.131 -0.218 -0.418 0.136 -0.431 -0.091 RESID 98 (N): 1.320 -0.405 -0.061 -0.195 0.591 -0.077 RESID 99 (Q): -1.099 0.361 0.796 0.071 0.262 1.060 RESID 100 (V): -1.956 0.142 -1.146 -0.489 -0.664 0.250 RESID 101 (Q): -0.221 0.148 -0.497 0.659 1.870 0.358 RESID 102 (V): 4.787 -0.111 -1.790 -0.846 -0.306 0.419 RESID 103 (Q): 0.380 0.439 -0.250 -0.443 2.490 -0.120 RESID 104 (K): -1.378 -0.128 -0.205 0.394 2.299 0.579 RESID 105 (V): 1.138 0.600 0.631 1.080 -1.237 -0.097 RESID 106 (Y): 1.259 -0.076 -2.733 0.314 2.154 1.447 RESID 107 (V): -1.553 0.334 ----- ----- ----- -0.455 RESID 108 (H): -1.978 0.070 -1.245 -0.270 0.970 0.011 RESID 109 (D): -0.301 -0.298 0.170 -0.842 -1.542 -0.358 RESID 110 (E): 0.458 -0.158 -1.412 -1.718 -0.699 -0.246 RESID 111 (N): -0.898 -0.053 -2.183 -1.408 -0.314 0.128 RESID 112 (N): -1.925 -0.300 0.010 0.223 1.175 -0.837 RESID 113 (L): 0.393 -0.378 -0.033 -1.825 -0.854 0.822 RESID 114 (I): 1.620 -0.091 -0.722 -1.005 0.320 -0.164 RESID 115 (G): 1.780 ----- -0.798 -1.336 ----- -0.263 RESID 116 (S): 0.474 0.135 -0.433 -0.788 0.298 0.053 RESID 117 (D): 1.736 0.061 0.718 -0.104 -0.904 0.661 RESID 118 (Q): 2.814 -0.107 -1.660 0.578 -0.977 0.406 RESID 119 (E): 2.066 -0.336 0.283 1.282 0.060 0.490 RESID 120 (A): -1.324 0.195 0.748 -0.232 -0.107 0.289 RESID 121 (A): 0.616 -0.017 -2.671 0.400 -0.167 -0.296 RESID 122 (Q): 1.110 -0.152 ----- -0.066 -0.746 -0.023 RESID 123 (L): -0.130 -0.028 0.301 -0.557 0.268 0.582 RESID 124 (R): -1.596 -0.068 1.072 0.632 -0.128 0.468 RESID 125 (S): 0.824 -0.190 2.588 -2.408 -0.627 -0.254 RESID 126 (E): 1.411 -0.204 ----- ----- ----- 0.190 RESID 127 (M): 0.832 -0.293 ----- ----- ----- 0.289 RESID 129 (R): -0.356 -0.221 ----- ----- ----- -0.628 RESID 130 (D): -0.642 -0.162 ----- -0.440 0.214 0.373 RESID 131 (L): 0.935 -0.124 ----- ----- ----- 0.077 RESID 132 (I): 0.977 -0.267 ----- 0.965 -0.009 0.739 RESID 133 (Q): 1.447 -0.152 ----- 0.435 -0.517 0.363 RESID 134 (Q): 1.308 -0.249 ----- 2.048 0.802 0.209 RESID 135 (L): -0.505 -0.505 -1.009 0.760 -0.222 0.122 RESID 136 (S): -2.504 -0.115 ----- 1.023 0.355 -0.008 RESID 137 (M): -2.642 -0.091 1.707 -0.417 0.046 0.612 RESID 138 (R): -0.017 -0.135 1.361 -0.557 -0.512 0.159 RESID 139 (L): 1.225 -0.180 0.269 -0.478 -0.004 -0.080 RESID 140 (Q): 0.077 -1.002 -0.910 0.382 -0.842 0.313 RESID 141 (A): -4.550 -0.339 0.704 0.050 -0.318 -0.488 RESID 142 (L): -2.209 -0.182 0.680 0.770 -0.452 -0.401 RESID 143 (T): -3.863 -0.122 -0.381 -0.802 -0.282 -0.623 RESID 144 (P): ----- -0.163 ----- -0.077 0.084 ----- RESID 145 (A): -3.185 0.059 ----- -0.370 -0.268 -0.419 RESID 146 (Q): 0.163 -0.016 1.116 -0.449 -0.002 0.079 RESID 147 (L): 1.540 -0.114 -0.727 0.285 -1.247 0.037 RESID 148 (D): 0.534 0.028 1.041 -1.174 -1.097 0.288 RESID 149 (E): 1.206 0.082 -0.260 -0.447 -0.460 -0.898 RESID 150 (A): -0.204 0.200 1.075 -0.456 -0.555 0.251 RESID 151 (Q): 2.149 -0.194 -0.681 0.757 -0.445 0.847 RESID 152 (R): 0.134 0.045 1.578 0.225 0.028 -0.070 RESID 153 (Q): 0.355 -0.094 0.560 0.099 -0.282 -0.156 RESID 154 (A): -0.091 0.132 1.425 -0.134 0.533 0.513 RESID 155 (E): 0.778 -0.095 2.545 -0.136 -0.448 0.126 RESID 156 (A): -0.281 -0.023 1.372 -0.442 -0.784 -0.256 RESID 157 (K): 0.145 -0.022 0.136 0.167 -0.535 -0.315 RESID 158 (A): -0.244 0.015 ----- -0.555 -0.357 -0.493 RESID 159 (K): -0.694 -0.057 ----- -0.156 0.122 0.095 RESID 160 (A): -0.943 0.056 ----- -0.978 -0.141 -0.618 RESID 161 (E): 1.381 -0.057 ----- -0.401 0.358 -0.172 RESID 162 (A): 0.795 -0.161 0.274 -0.406 -0.913 0.221 RESID 163 (E): -0.481 -0.060 -3.463 -0.840 0.407 -0.519 RESID 164 (A): 1.102 -0.052 -2.061 -0.096 -0.510 -0.090 RESID 165 (L): 3.213 -0.057 1.884 -0.188 -0.391 0.440 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 154 Average Difference: -0.030 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 169 Average Difference: 0.113 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 127 Average Difference: 0.016 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 149 Average Difference: 0.098 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 141 Average Difference: 0.227 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 156 Average Difference: -0.003 +/- 0.419 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.679 -0.369 RESID 2 (T): CA 61.706 61.706 61.721 -0.015 RESID 2 (T): CB 69.609 69.609 70.383 -0.774 RESID 3 (S): N 118.064 118.064 117.191 0.873 RESID 3 (S): HA 4.359 4.359 4.463 -0.104 RESID 3 (S): CA 58.304 58.304 58.510 -0.206 RESID 3 (S): CB 63.690 63.690 63.863 -0.173 RESID 3 (S): H 8.353 8.353 8.525 -0.172 RESID 4 (G): N 110.234 110.234 110.397 -0.163 RESID 4 (G): C 173.807 173.807 173.895 -0.088 RESID 4 (G): CA 45.102 45.102 45.027 0.075 RESID 4 (G): H 8.297 8.297 7.958 0.339 RESID 5 (F): N 119.802 119.802 121.566 -1.764 RESID 5 (F): HA 4.455 4.455 4.722 -0.267 RESID 5 (F): C 175.572 175.572 174.898 0.674 RESID 5 (F): CA 57.673 57.673 57.007 0.666 RESID 5 (F): CB 39.368 39.368 41.454 -2.086 RESID 5 (F): H 8.001 8.001 8.139 -0.138 RESID 6 (Q): N 121.797 121.797 121.961 -0.164 RESID 6 (Q): HA 4.152 4.152 4.749 -0.597 RESID 6 (Q): C 175.394 175.394 174.721 0.673 RESID 6 (Q): CA 55.373 55.373 55.408 -0.035 RESID 6 (Q): CB 29.344 29.344 30.087 -0.743 RESID 6 (Q): H 8.126 8.126 8.582 -0.456 RESID 7 (L): N 123.090 123.090 120.830 2.260 RESID 7 (L): HA 4.173 4.173 4.768 -0.595 RESID 7 (L): C 177.178 177.178 176.408 0.770 RESID 7 (L): CA 54.949 54.949 53.664 1.285 RESID 7 (L): CB 42.091 42.091 44.374 -2.284 RESID 7 (L): H 8.069 8.069 8.403 -0.334 RESID 8 (R): N 121.287 121.287 120.097 1.190 RESID 8 (R): HA 4.212 4.212 4.610 -0.398 RESID 8 (R): C 176.619 176.619 176.375 0.244 RESID 8 (R): CA 55.897 55.897 55.356 0.541 RESID 8 (R): CB 30.661 30.661 31.306 -0.645 RESID 8 (R): H 8.186 8.186 8.378 -0.192 RESID 9 (G): N 109.515 109.515 111.152 -1.637 RESID 9 (G): C 174.132 174.132 174.435 -0.303 RESID 9 (G): CA 45.028 45.028 44.865 0.163 RESID 9 (G): H 8.300 8.300 8.483 -0.183 RESID 10 (L): N 121.183 121.183 121.029 0.154 RESID 10 (L): HA 4.198 4.198 4.284 -0.086 RESID 10 (L): C 178.097 178.097 177.599 0.498 RESID 10 (L): CA 55.038 55.038 55.534 -0.496 RESID 10 (L): CB 42.136 42.136 40.831 1.305 RESID 10 (L): H 8.073 8.073 8.171 -0.098 RESID 11 (G): N 108.847 108.847 112.880 -4.033 RESID 11 (G): C 174.052 174.052 173.628 0.424 RESID 11 (G): CA 45.232 45.232 44.765 0.467 RESID 11 (G): H 8.336 8.336 8.513 -0.177 RESID 12 (D): N 120.222 120.222 121.438 -1.216 RESID 12 (D): HA 4.468 4.468 4.828 -0.360 RESID 12 (D): C 176.006 176.006 175.386 0.620 RESID 12 (D): CA 54.242 54.242 54.247 -0.005 RESID 12 (D): CB 41.060 41.060 41.779 -0.719 RESID 12 (D): H 8.022 8.022 8.035 -0.013 RESID 13 (A): N 123.447 123.447 126.697 -3.250 RESID 13 (A): HA 4.162 4.162 4.477 -0.315 RESID 13 (A): C 177.090 177.090 175.222 1.868 RESID 13 (A): CA 52.277 52.277 51.636 0.641 RESID 13 (A): CB 19.080 19.080 20.957 -1.877 RESID 13 (A): H 7.995 7.995 8.177 -0.182 RESID 14 (Q): N 118.303 118.303 118.974 -0.671 RESID 14 (Q): HA 4.168 4.168 4.617 -0.449 RESID 14 (Q): C 175.612 175.612 175.140 0.472 RESID 14 (Q): CA 55.507 55.507 55.058 0.449 RESID 14 (Q): CB 29.694 29.694 29.795 -0.101 RESID 14 (Q): H 8.059 8.059 8.051 0.008 RESID 15 (F): N 120.772 120.772 120.257 0.515 RESID 15 (F): HA 4.478 4.478 4.749 -0.271 RESID 15 (F): C 175.191 175.191 176.336 -1.145 RESID 15 (F): CA 57.533 57.533 57.306 0.228 RESID 15 (F): CB 39.711 39.711 39.575 0.136 RESID 15 (F): H 8.393 8.393 8.669 -0.276 RESID 16 (A): N 124.369 124.369 124.178 0.191 RESID 16 (A): HA 4.280 4.280 4.217 0.063 RESID 16 (A): C 178.344 178.344 177.231 1.113 RESID 16 (A): CA 52.709 52.709 53.395 -0.686 RESID 16 (A): CB 19.694 19.694 19.035 0.659 RESID 16 (A): H 8.360 8.360 8.557 -0.197 RESID 17 (L): N 118.975 118.975 118.932 0.043 RESID 17 (L): HA 4.152 4.152 4.424 -0.272 RESID 17 (L): C 175.721 175.721 176.823 -1.102 RESID 17 (L): CA 54.861 54.861 54.360 0.501 RESID 17 (L): CB 42.144 42.144 42.746 -0.602 RESID 17 (L): H 8.024 8.024 8.096 -0.072 RESID 18 (K): N 119.377 119.377 117.146 2.231 RESID 18 (K): HA 4.270 4.270 4.420 -0.150 RESID 18 (K): C 176.878 176.878 175.462 1.416 RESID 18 (K): CA 56.104 56.104 56.550 -0.446 RESID 18 (K): CB 33.190 33.190 34.062 -0.872 RESID 18 (K): H 8.336 8.336 8.475 -0.139 RESID 19 (E): N 116.692 116.692 118.540 -1.848 RESID 19 (E): HA 5.536 5.536 5.628 -0.092 RESID 19 (E): C 174.309 174.309 174.614 -0.305 RESID 19 (E): CA 54.139 54.139 54.866 -0.727 RESID 19 (E): CB 33.104 33.104 32.900 0.204 RESID 19 (E): H 7.583 7.583 7.656 -0.073 RESID 20 (I): N 118.582 118.582 122.172 -3.590 RESID 20 (I): HA 4.134 4.134 4.559 -0.425 RESID 20 (I): C 170.838 170.838 172.892 -2.054 RESID 20 (I): CA 59.802 59.802 59.592 0.210 RESID 20 (I): CB 41.892 41.892 42.801 -0.909 RESID 20 (I): H 8.576 8.576 8.416 0.160 RESID 21 (D): N 124.133 124.133 127.268 -3.135 RESID 21 (D): HA 4.911 4.911 5.149 -0.238 RESID 21 (D): C 175.743 175.743 174.976 0.767 RESID 21 (D): CA 52.395 52.395 52.331 0.064 RESID 21 (D): CB 42.369 42.369 42.978 -0.609 RESID 21 (D): H 7.474 7.474 8.006 -0.532 RESID 22 (V): N 124.603 124.603 126.772 -2.169 RESID 22 (V): HA 4.875 4.875 4.090 0.785 RESID 22 (V): C 173.856 173.856 174.795 -0.939 RESID 22 (V): CA 61.099 61.099 62.369 -1.270 RESID 22 (V): CB 33.753 33.753 31.580 2.173 RESID 22 (V): H 7.617 7.617 8.482 -0.865 RESID 23 (S): N 120.815 120.815 123.119 -2.304 RESID 23 (S): HA 4.492 4.492 4.809 -0.317 RESID 23 (S): C 173.878 173.878 172.552 1.326 RESID 23 (S): CA 56.950 56.950 56.845 0.105 RESID 23 (S): CB 65.420 65.420 66.818 -1.398 RESID 23 (S): H 8.836 8.836 8.826 0.010 RESID 24 (A): HA 4.772 4.772 4.964 -0.192 RESID 24 (A): CA 51.198 51.198 50.648 0.550 RESID 24 (A): CB 22.581 22.581 21.324 1.257 RESID 24 (A): H 8.473 8.473 8.314 0.159 RESID 25 (R): N 119.634 119.634 119.896 -0.262 RESID 25 (R): HA 4.233 4.233 4.455 -0.222 RESID 25 (R): H 8.114 8.114 8.402 -0.288 RESID 27 (A): HA 4.216 4.216 4.247 -0.031 RESID 27 (A): CA 52.094 52.094 52.338 -0.244 RESID 27 (A): CB 19.777 19.777 18.629 1.148 RESID 27 (A): H 7.639 7.639 8.191 -0.552 RESID 28 (Y): N 120.159 120.159 121.191 -1.032 RESID 28 (Y): HA 4.565 4.565 4.588 -0.023 RESID 28 (Y): CA 56.894 56.894 57.874 -0.980 RESID 28 (Y): CB 37.977 37.977 39.083 -1.106 RESID 28 (Y): H 8.322 8.322 8.074 0.248 RESID 29 (G): N 121.412 121.412 109.879 11.533 RESID 29 (G): CA 38.585 38.585 45.637 -7.052 RESID 29 (G): H 7.987 7.987 8.640 -0.653 RESID 30 (P): HA 4.130 4.130 4.523 -0.393 RESID 30 (P): CA 64.975 64.975 62.977 1.998 RESID 30 (P): CB 31.632 31.632 32.243 -0.611 RESID 31 (T): N 114.835 114.835 115.866 -1.031 RESID 31 (T): HA 3.545 3.545 4.269 -0.724 RESID 31 (T): CA 66.623 66.623 65.741 0.882 RESID 31 (T): CB 67.322 67.322 68.516 -1.194 RESID 31 (T): H 7.504 7.504 8.305 -0.801 RESID 32 (V): HA 3.188 3.188 3.664 -0.476 RESID 32 (V): CA 66.662 66.662 65.364 1.298 RESID 32 (V): CB 31.100 31.100 31.696 -0.596 RESID 33 (R): N 118.871 118.871 119.862 -0.991 RESID 33 (R): H 7.705 7.705 8.247 -0.542 RESID 35 (L): N 122.452 122.452 121.382 1.070 RESID 35 (L): HA 3.913 3.913 3.906 0.007 RESID 35 (L): CA 57.953 57.953 58.366 -0.413 RESID 35 (L): CB 41.577 41.577 41.743 -0.166 RESID 35 (L): H 8.414 8.414 7.524 0.890 RESID 36 (K): N 118.602 118.602 118.903 -0.301 RESID 36 (K): HA 3.629 3.629 3.743 -0.114 RESID 36 (K): C 177.646 177.646 178.637 -0.991 RESID 36 (K): CA 61.032 61.032 59.932 1.100 RESID 36 (K): CB 32.121 32.121 32.102 0.019 RESID 36 (K): H 8.346 8.346 7.499 0.847 RESID 37 (E): N 116.535 116.535 117.932 -1.397 RESID 37 (E): HA 3.938 3.938 4.025 -0.087 RESID 37 (E): C 178.917 178.917 179.172 -0.255 RESID 37 (E): CA 59.299 59.299 59.439 -0.140 RESID 37 (E): CB 29.525 29.525 29.558 -0.034 RESID 37 (E): H 7.882 7.882 7.737 0.145 RESID 38 (T): N 115.777 115.777 117.643 -1.866 RESID 38 (T): HA 3.885 3.885 3.971 -0.086 RESID 38 (T): C 177.078 177.078 176.612 0.466 RESID 38 (T): CA 67.083 67.083 67.269 -0.186 RESID 38 (T): CB 68.602 68.602 68.846 -0.244 RESID 38 (T): H 7.840 7.840 8.002 -0.162 RESID 39 (L): N 122.781 122.781 121.969 0.812 RESID 39 (L): HA 3.608 3.608 3.790 -0.182 RESID 39 (L): C 179.367 179.367 178.352 1.015 RESID 39 (L): CA 58.165 58.165 58.167 -0.002 RESID 39 (L): CB 40.534 40.534 41.494 -0.960 RESID 39 (L): H 8.194 8.194 8.604 -0.410 RESID 40 (E): N 120.310 120.310 119.994 0.316 RESID 40 (E): HA 4.336 4.336 4.250 0.086 RESID 40 (E): C 177.682 177.682 179.608 -1.926 RESID 40 (E): H 8.438 8.438 8.611 -0.173 RESID 41 (N): N 118.529 118.529 117.737 0.792 RESID 41 (N): HA 4.474 4.474 4.619 -0.145 RESID 41 (N): C 176.560 176.560 176.475 0.085 RESID 41 (N): CA 55.122 55.122 54.855 0.267 RESID 41 (N): CB 38.070 38.070 38.540 -0.470 RESID 41 (N): H 8.194 8.194 8.149 0.045 RESID 42 (S): N 114.049 114.049 113.963 0.086 RESID 42 (S): HA 4.528 4.528 4.589 -0.061 RESID 42 (S): C 173.557 173.557 174.238 -0.681 RESID 42 (S): CA 58.546 58.546 57.830 0.716 RESID 42 (S): CB 64.011 64.011 63.663 0.348 RESID 42 (S): H 7.498 7.498 7.422 0.076 RESID 43 (G): N 106.802 106.802 107.524 -0.722 RESID 43 (G): C 173.686 173.686 174.304 -0.618 RESID 43 (G): CA 45.214 45.214 45.134 0.080 RESID 43 (G): H 7.611 7.611 7.718 -0.107 RESID 44 (V): N 122.979 122.979 123.210 -0.231 RESID 44 (V): HA 3.568 3.568 3.877 -0.309 RESID 44 (V): C 174.252 174.252 175.036 -0.784 RESID 44 (V): CA 61.475 61.475 62.757 -1.282 RESID 44 (V): CB 32.304 32.304 31.758 0.546 RESID 44 (V): H 7.590 7.590 7.512 0.078 RESID 45 (K): N 126.342 126.342 127.631 -1.289 RESID 45 (K): HA 4.194 4.194 4.408 -0.214 RESID 45 (K): C 175.256 175.256 174.768 0.488 RESID 45 (K): CA 55.634 55.634 55.837 -0.203 RESID 45 (K): CB 32.767 32.767 33.310 -0.543 RESID 45 (K): H 7.809 7.809 7.936 -0.127 RESID 46 (V): N 128.519 128.519 125.725 2.794 RESID 46 (V): HA 5.094 5.094 4.990 0.104 RESID 46 (V): C 176.486 176.486 176.043 0.443 RESID 46 (V): CA 60.630 60.630 61.286 -0.656 RESID 46 (V): CB 30.644 30.644 32.798 -2.154 RESID 46 (V): H 8.546 8.546 8.572 -0.026 RESID 47 (T): N 122.092 122.092 120.269 1.823 RESID 47 (T): HA 4.745 4.745 4.733 0.012 RESID 47 (T): C 173.200 173.200 174.856 -1.656 RESID 47 (T): CA 58.111 58.111 58.804 -0.694 RESID 47 (T): CB 68.945 68.945 70.896 -1.951 RESID 47 (T): H 8.209 8.209 8.045 0.164 RESID 48 (S): N 121.789 121.789 116.370 5.419 RESID 48 (S): HA 4.182 4.182 4.716 -0.534 RESID 48 (S): CA 59.922 59.922 60.568 -0.646 RESID 48 (S): CB 62.687 62.687 63.601 -0.914 RESID 48 (S): H 8.488 8.488 8.568 -0.080 RESID 49 (N): N 117.861 117.861 118.306 -0.445 RESID 49 (N): HA 4.619 4.619 4.824 -0.205 RESID 49 (N): CA 52.669 52.669 52.965 -0.296 RESID 49 (N): CB 38.134 38.134 39.225 -1.091 RESID 49 (N): H 7.971 7.971 7.851 0.120 RESID 50 (A): N 122.951 122.951 123.253 -0.302 RESID 50 (A): HA 4.150 4.150 4.497 -0.347 RESID 50 (A): C 175.233 175.233 176.382 -1.149 RESID 50 (A): CA 50.398 50.398 50.281 0.117 RESID 50 (A): CB 18.450 18.450 19.089 -0.639 RESID 50 (A): H 6.921 6.921 7.517 -0.596 RESID 51 (P): HA 4.028 4.028 4.149 -0.121 RESID 51 (P): CA 63.151 63.151 64.070 -0.919 RESID 51 (P): CB 31.212 31.212 31.953 -0.741 RESID 52 (Y): N 112.004 112.004 115.583 -3.579 RESID 52 (Y): HA 5.101 5.101 5.091 0.010 RESID 52 (Y): C 174.249 174.249 174.731 -0.482 RESID 52 (Y): CA 55.799 55.799 56.633 -0.834 RESID 52 (Y): CB 40.342 40.342 40.726 -0.384 RESID 52 (Y): H 6.445 6.445 7.574 -1.129 RESID 53 (H): N 118.392 118.392 120.315 -1.923 RESID 53 (H): HA 4.968 4.968 4.880 0.088 RESID 53 (H): C 173.140 173.140 173.611 -0.471 RESID 53 (H): CA 53.622 53.622 55.088 -1.466 RESID 53 (H): CB 29.736 29.736 33.274 -3.538 RESID 53 (H): H 9.062 9.062 9.352 -0.290 RESID 54 (L): N 127.637 127.637 127.223 0.414 RESID 54 (L): HA 4.970 4.970 5.041 -0.071 RESID 54 (L): C 173.710 173.710 174.569 -0.859 RESID 54 (L): CA 54.094 54.094 53.523 0.571 RESID 54 (L): CB 42.933 42.933 43.969 -1.036 RESID 54 (L): H 9.400 9.400 8.331 1.069 RESID 55 (V): N 127.777 127.777 128.735 -0.958 RESID 55 (V): HA 4.471 4.471 4.594 -0.123 RESID 55 (V): C 176.429 176.429 174.884 1.545 RESID 55 (V): CA 60.351 60.351 61.153 -0.802 RESID 55 (V): CB 33.745 33.745 32.873 0.872 RESID 55 (V): H 9.320 9.320 8.985 0.335 RESID 56 (L): N 126.821 126.821 130.335 -3.514 RESID 56 (L): HA 4.472 4.472 4.742 -0.270 RESID 56 (L): C 175.541 175.541 177.186 -1.645 RESID 56 (L): CA 54.196 54.196 54.935 -0.739 RESID 56 (L): CB 39.330 39.330 40.809 -1.479 RESID 56 (L): H 8.955 8.955 8.981 -0.026 RESID 57 (V): N 125.958 125.958 124.918 1.040 RESID 57 (V): HA 3.651 3.651 3.818 -0.167 RESID 57 (V): C 175.937 175.937 175.525 0.412 RESID 57 (V): CA 65.134 65.134 64.863 0.271 RESID 57 (V): CB 32.593 32.593 31.947 0.646 RESID 57 (V): H 8.442 8.442 8.539 -0.097 RESID 58 (R): N 115.546 115.546 113.475 2.071 RESID 58 (R): HA 4.490 4.490 4.578 -0.088 RESID 58 (R): C 173.341 173.341 173.460 -0.119 RESID 58 (R): CA 57.178 57.178 55.261 1.917 RESID 58 (R): CB 33.209 33.209 32.617 0.592 RESID 58 (R): H 7.449 7.449 7.396 0.053 RESID 59 (E): N 125.444 125.444 124.181 1.263 RESID 59 (E): HA 4.541 4.541 5.003 -0.462 RESID 59 (E): C 174.245 174.245 174.674 -0.429 RESID 59 (E): CA 54.957 54.957 55.379 -0.422 RESID 59 (E): CB 32.329 32.329 31.918 0.411 RESID 59 (E): H 8.128 8.128 8.734 -0.606 RESID 60 (D): N 124.104 124.104 126.826 -2.722 RESID 60 (D): HA 5.012 5.012 5.047 -0.035 RESID 60 (D): C 174.654 174.654 174.099 0.555 RESID 60 (D): CA 53.142 53.142 53.491 -0.349 RESID 60 (D): CB 44.827 44.827 44.477 0.350 RESID 60 (D): H 8.773 8.773 8.910 -0.137 RESID 61 (N): N 122.730 122.730 118.772 3.958 RESID 61 (N): HA 5.374 5.374 5.076 0.298 RESID 61 (N): CA 52.700 52.700 52.789 -0.089 RESID 61 (N): CB 41.045 41.045 40.738 0.307 RESID 61 (N): H 8.577 8.577 8.395 0.182 RESID 62 (Q): N 120.643 120.643 122.329 -1.686 RESID 62 (Q): HA 5.380 5.380 4.519 0.861 RESID 62 (Q): C 174.863 174.863 174.682 0.181 RESID 62 (Q): H 8.751 8.751 8.911 -0.160 RESID 63 (Q): N 122.150 122.150 123.620 -1.470 RESID 63 (Q): HA 5.290 5.290 4.607 0.683 RESID 63 (Q): C 174.012 174.012 174.815 -0.803 RESID 63 (Q): CA 54.792 54.792 55.444 -0.652 RESID 63 (Q): CB 31.672 31.672 29.874 1.798 RESID 63 (Q): H 8.645 8.645 8.551 0.094 RESID 64 (R): N 122.735 122.735 126.498 -3.763 RESID 64 (R): HA 4.785 4.785 4.835 -0.050 RESID 64 (R): C 174.956 174.956 174.903 0.053 RESID 64 (R): H 8.752 8.752 8.675 0.077 RESID 65 (T): N 119.873 119.873 114.031 5.842 RESID 65 (T): HA 4.380 4.380 4.912 -0.532 RESID 65 (T): C 174.269 174.269 174.766 -0.497 RESID 65 (T): CA 62.358 62.358 61.392 0.966 RESID 65 (T): CB 69.224 69.224 70.052 -0.828 RESID 65 (T): H 8.724 8.724 8.277 0.447 RESID 66 (V): N 124.436 124.436 121.280 3.156 RESID 66 (V): HA 3.990 3.990 4.184 -0.194 RESID 66 (V): C 175.264 175.264 175.344 -0.080 RESID 66 (V): CA 61.905 61.905 61.972 -0.067 RESID 66 (V): CB 33.196 33.196 32.126 1.070 RESID 66 (V): H 8.432 8.432 8.616 -0.184 RESID 67 (S): N 115.742 115.742 112.961 2.781 RESID 67 (S): HA 4.390 4.390 4.431 -0.041 RESID 67 (S): C 173.446 173.446 173.598 -0.152 RESID 67 (S): CA 57.238 57.238 58.714 -1.476 RESID 67 (S): CB 63.944 63.944 63.263 0.681 RESID 67 (S): H 7.786 7.786 7.845 -0.059 RESID 68 (Y): N 122.316 122.316 118.398 3.918 RESID 68 (Y): HA 4.637 4.637 4.871 -0.234 RESID 68 (Y): C 176.250 176.250 175.151 1.099 RESID 68 (Y): CA 57.300 57.300 57.153 0.147 RESID 68 (Y): CB 39.203 39.203 38.887 0.316 RESID 68 (Y): H 8.319 8.319 8.696 -0.377 RESID 69 (T): N 115.073 115.073 118.830 -3.757 RESID 69 (T): HA 4.183 4.183 4.077 0.106 RESID 69 (T): C 175.237 175.237 175.456 -0.219 RESID 69 (T): CA 61.799 61.799 62.282 -0.483 RESID 69 (T): CB 69.556 69.556 68.838 0.717 RESID 69 (T): H 8.396 8.396 8.566 -0.170 RESID 70 (G): N 110.945 110.945 109.438 1.507 RESID 70 (G): C 174.230 174.230 174.628 -0.398 RESID 70 (G): CA 45.537 45.537 45.493 0.043 RESID 70 (G): H 8.011 8.011 8.199 -0.188 RESID 71 (S): N 114.877 114.877 114.997 -0.120 RESID 71 (S): HA 4.310 4.310 4.818 -0.508 RESID 71 (S): C 174.328 174.328 175.048 -0.720 RESID 71 (S): CA 57.934 57.934 56.745 1.190 RESID 71 (S): CB 63.469 63.469 65.247 -1.778 RESID 71 (S): H 7.956 7.956 8.056 -0.100 RESID 72 (A): N 124.801 124.801 124.061 0.740 RESID 72 (A): HA 4.153 4.153 3.431 0.722 RESID 72 (A): C 177.606 177.606 178.279 -0.673 RESID 72 (A): CA 52.640 52.640 53.971 -1.331 RESID 72 (A): CB 18.699 18.699 18.434 0.265 RESID 72 (A): H 8.275 8.275 8.578 -0.303 RESID 73 (R): N 117.620 117.620 114.072 3.548 RESID 73 (R): HA 4.171 4.171 4.348 -0.177 RESID 73 (R): C 176.083 176.083 176.962 -0.879 RESID 73 (R): CA 55.869 55.869 56.400 -0.531 RESID 73 (R): CB 30.504 30.504 30.009 0.495 RESID 73 (R): H 7.976 7.976 8.017 -0.041 RESID 74 (G): N 108.468 108.468 107.605 0.863 RESID 74 (G): C 172.603 172.603 173.982 -1.379 RESID 74 (G): H 7.846 7.846 8.188 -0.342 RESID 75 (A): N 123.096 123.096 124.841 -1.745 RESID 75 (A): HA 4.283 4.283 4.369 -0.086 RESID 75 (A): CA 51.829 51.829 50.899 0.930 RESID 75 (A): CB 20.165 20.165 17.730 2.435 RESID 75 (A): H 8.083 8.083 7.566 0.517 RESID 76 (E): N 119.605 119.605 121.854 -2.249 RESID 76 (E): HA 4.324 4.324 4.445 -0.121 RESID 76 (E): C 175.019 175.019 175.488 -0.469 RESID 76 (E): H 7.982 7.982 7.740 0.242 RESID 77 (F): N 121.913 121.913 123.733 -1.820 RESID 77 (F): HA 5.114 5.114 4.641 0.473 RESID 77 (F): C 173.621 173.621 175.318 -1.697 RESID 77 (F): CA 55.713 55.713 58.129 -2.416 RESID 77 (F): CB 42.341 42.341 40.533 1.808 RESID 77 (F): H 8.884 8.884 8.240 0.644 RESID 78 (E): N 121.292 121.292 118.271 3.021 RESID 78 (E): HA 4.945 4.945 4.873 0.072 RESID 78 (E): C 175.562 175.562 174.608 0.954 RESID 78 (E): CA 54.596 54.596 55.617 -1.020 RESID 78 (E): CB 33.447 33.447 34.302 -0.855 RESID 78 (E): H 9.108 9.108 8.892 0.216 RESID 79 (L): N 131.195 131.195 121.256 9.939 RESID 79 (L): HA 5.170 5.170 4.911 0.259 RESID 79 (L): C 175.730 175.730 175.623 0.107 RESID 79 (L): CA 53.741 53.741 53.373 0.368 RESID 79 (L): CB 43.627 43.627 45.506 -1.879 RESID 79 (L): H 9.534 9.534 8.894 0.640 RESID 80 (T): N 116.461 116.461 117.448 -0.987 RESID 80 (T): HA 5.072 5.072 5.061 0.011 RESID 80 (T): C 173.854 173.854 173.226 0.628 RESID 80 (T): CA 61.613 61.613 61.311 0.302 RESID 80 (T): CB 71.007 71.007 71.304 -0.297 RESID 80 (T): H 8.533 8.533 8.102 0.431 RESID 81 (N): N 127.035 127.035 124.085 2.950 RESID 81 (N): HA 5.582 5.582 5.397 0.185 RESID 81 (N): C 173.309 173.309 174.177 -0.868 RESID 81 (N): CA 51.878 51.878 52.488 -0.610 RESID 81 (N): CB 42.000 42.000 42.515 -0.515 RESID 81 (N): H 8.817 8.817 9.136 -0.319 RESID 82 (T): N 118.340 118.340 118.974 -0.634 RESID 82 (T): HA 5.222 5.222 4.933 0.289 RESID 82 (T): C 174.330 174.330 172.802 1.528 RESID 82 (T): CA 60.911 60.911 62.098 -1.187 RESID 82 (T): CB 71.607 71.607 70.840 0.767 RESID 82 (T): H 8.594 8.594 9.206 -0.612 RESID 83 (I): N 122.912 122.912 127.876 -4.964 RESID 83 (I): HA 4.900 4.900 4.766 0.134 RESID 83 (I): C 174.633 174.633 174.236 0.397 RESID 83 (I): CA 60.624 60.624 59.776 0.848 RESID 83 (I): CB 42.031 42.031 39.186 2.845 RESID 83 (I): H 8.867 8.867 9.055 -0.188 RESID 84 (N): N 126.491 126.491 126.048 0.443 RESID 84 (N): HA 5.207 5.207 4.849 0.358 RESID 84 (N): C 173.972 173.972 174.188 -0.216 RESID 84 (N): CA 52.704 52.704 53.131 -0.427 RESID 84 (N): CB 40.130 40.130 40.577 -0.447 RESID 84 (N): H 8.782 8.782 8.585 0.197 RESID 85 (Y): N 120.162 120.162 118.257 1.905 RESID 85 (Y): HA 5.731 5.731 5.514 0.216 RESID 85 (Y): C 172.303 172.303 173.695 -1.392 RESID 85 (Y): CA 55.193 55.193 55.706 -0.513 RESID 85 (Y): CB 42.431 42.431 41.593 0.839 RESID 85 (Y): H 8.895 8.895 8.372 0.523 RESID 86 (E): N 118.783 118.783 117.640 1.143 RESID 86 (E): HA 5.003 5.003 5.099 -0.096 RESID 86 (E): C 175.468 175.468 174.840 0.628 RESID 86 (E): CA 53.763 53.763 55.057 -1.294 RESID 86 (E): CB 33.572 33.572 35.284 -1.712 RESID 86 (E): H 9.161 9.161 8.510 0.651 RESID 87 (I): N 119.716 119.716 123.068 -3.352 RESID 87 (I): HA 5.164 5.164 5.185 -0.021 RESID 87 (I): C 174.776 174.776 175.016 -0.240 RESID 87 (I): CA 59.359 59.359 58.408 0.951 RESID 87 (I): CB 37.917 37.917 37.999 -0.083 RESID 87 (I): H 8.490 8.490 9.162 -0.672 RESID 88 (V): N 129.762 129.762 128.256 1.506 RESID 88 (V): HA 4.742 4.742 4.783 -0.041 RESID 88 (V): C 176.193 176.193 175.865 0.328 RESID 88 (V): CA 60.898 60.898 61.328 -0.430 RESID 88 (V): CB 35.056 35.056 32.670 2.386 RESID 88 (V): H 9.662 9.662 8.926 0.736 RESID 89 (G): N 114.762 114.762 115.989 -1.227 RESID 89 (G): C 173.163 173.163 173.084 0.079 RESID 89 (G): CA 43.544 43.544 44.223 -0.679 RESID 89 (G): H 8.925 8.925 8.512 0.413 RESID 90 (A): N 125.419 125.419 121.698 3.721 RESID 90 (A): HA 4.220 4.220 4.460 -0.239 RESID 90 (A): C 178.666 178.666 176.610 2.056 RESID 90 (A): CA 52.315 52.315 50.894 1.421 RESID 90 (A): CB 18.586 18.586 20.762 -2.176 RESID 90 (A): H 8.218 8.218 7.965 0.253 RESID 91 (N): N 114.731 114.731 116.179 -1.448 RESID 91 (N): HA 4.171 4.171 4.416 -0.245 RESID 91 (N): C 173.716 173.716 174.205 -0.489 RESID 91 (N): CA 54.306 54.306 54.304 0.002 RESID 91 (N): CB 36.930 36.930 36.767 0.164 RESID 91 (N): H 8.834 8.834 8.888 -0.054 RESID 92 (D): N 110.149 110.149 112.237 -2.088 RESID 92 (D): HA 3.812 3.812 4.226 -0.414 RESID 92 (D): C 175.028 175.028 175.390 -0.362 RESID 92 (D): CA 55.519 55.519 55.248 0.271 RESID 92 (D): CB 39.173 39.173 40.259 -1.086 RESID 92 (D): H 8.272 8.272 8.422 -0.150 RESID 93 (L): N 119.334 119.334 116.906 2.428 RESID 93 (L): HA 4.171 4.171 4.744 -0.573 RESID 93 (L): C 175.940 175.940 175.972 -0.032 RESID 93 (L): CA 54.728 54.728 54.430 0.298 RESID 93 (L): CB 42.249 42.249 43.048 -0.799 RESID 93 (L): H 7.043 7.043 7.586 -0.543 RESID 94 (V): N 125.271 125.271 121.652 3.619 RESID 94 (V): HA 3.713 3.713 4.297 -0.584 RESID 94 (V): C 175.993 175.993 176.140 -0.147 RESID 94 (V): CA 64.195 64.195 63.102 1.093 RESID 94 (V): CB 31.253 31.253 32.464 -1.211 RESID 94 (V): H 8.502 8.502 8.064 0.438 RESID 95 (L): N 127.142 127.142 128.828 -1.686 RESID 95 (L): HA 4.159 4.159 4.435 -0.276 RESID 95 (L): C 177.361 177.361 176.326 1.035 RESID 95 (L): CA 55.684 55.684 56.439 -0.755 RESID 95 (L): CB 42.454 42.454 43.158 -0.705 RESID 95 (L): H 9.377 9.377 9.277 0.100 RESID 96 (M): N 112.901 112.901 116.522 -3.621 RESID 96 (M): HA 4.532 4.532 4.763 -0.231 RESID 96 (M): C 173.518 173.518 173.747 -0.229 RESID 96 (M): CA 54.981 54.981 54.995 -0.014 RESID 96 (M): CB 36.740 36.740 35.756 0.984 RESID 96 (M): H 7.480 7.480 7.482 -0.002 RESID 97 (S): N 115.785 115.785 119.012 -3.227 RESID 97 (S): HA 4.844 4.844 4.799 0.045 RESID 97 (S): C 172.748 172.748 173.176 -0.428 RESID 97 (S): CA 56.707 56.707 57.185 -0.478 RESID 97 (S): CB 64.406 64.406 65.312 -0.906 RESID 97 (S): H 8.326 8.326 8.544 -0.218 RESID 98 (N): N 122.291 122.291 122.042 0.249 RESID 98 (N): HA 4.498 4.498 4.844 -0.346 RESID 98 (N): C 172.093 172.093 172.262 -0.169 RESID 98 (N): CA 52.115 52.115 52.424 -0.309 RESID 98 (N): CB 42.543 42.543 41.469 1.074 RESID 98 (N): H 8.071 8.071 8.012 0.059 RESID 99 (Q): N 117.458 117.458 117.295 0.163 RESID 99 (Q): HA 5.498 5.498 4.720 0.778 RESID 99 (Q): C 175.264 175.264 174.721 0.543 RESID 99 (Q): CA 54.123 54.123 54.097 0.026 RESID 99 (Q): CB 32.595 32.595 32.528 0.067 RESID 99 (Q): H 9.254 9.254 8.195 1.059 RESID 100 (V): N 116.230 116.230 116.331 -0.101 RESID 100 (V): HA 4.677 4.677 4.608 0.069 RESID 100 (V): C 173.634 173.634 174.037 -0.403 RESID 100 (V): CA 59.652 59.652 61.309 -1.657 RESID 100 (V): CB 34.169 34.169 34.725 -0.556 RESID 100 (V): H 8.727 8.727 8.768 -0.041 RESID 101 (Q): N 122.155 122.155 122.044 0.111 RESID 101 (Q): HA 5.372 5.372 5.239 0.133 RESID 101 (Q): C 173.897 173.897 174.763 -0.866 RESID 101 (Q): CA 54.764 54.764 53.997 0.767 RESID 101 (Q): CB 34.185 34.185 32.571 1.614 RESID 101 (Q): H 8.600 8.600 8.256 0.344 RESID 102 (V): N 121.390 121.390 116.872 4.518 RESID 102 (V): HA 4.478 4.478 4.484 -0.006 RESID 102 (V): C 172.571 172.571 174.350 -1.779 RESID 102 (V): CA 60.239 60.239 60.845 -0.606 RESID 102 (V): CB 35.081 35.081 35.282 -0.201 RESID 102 (V): H 8.599 8.599 8.325 0.274 RESID 103 (Q): N 124.059 124.059 125.827 -1.768 RESID 103 (Q): HA 5.609 5.609 4.918 0.691 RESID 103 (Q): C 174.976 174.976 175.103 -0.127 RESID 103 (Q): CA 54.219 54.219 54.981 -0.762 RESID 103 (Q): CB 33.577 33.577 30.634 2.943 RESID 103 (Q): H 8.321 8.321 8.575 -0.254 RESID 104 (K): N 123.508 123.508 126.344 -2.836 RESID 104 (K): HA 4.657 4.657 4.710 -0.053 RESID 104 (K): C 174.236 174.236 174.092 0.144 RESID 104 (K): CA 54.326 54.326 54.959 -0.633 RESID 104 (K): CB 37.702 37.702 36.240 1.462 RESID 104 (K): H 8.919 8.919 8.983 -0.064 RESID 105 (V): N 121.315 121.315 121.823 -0.508 RESID 105 (V): HA 5.112 5.112 4.263 0.849 RESID 105 (V): C 175.505 175.505 175.041 0.464 RESID 105 (V): CA 60.630 60.630 60.723 -0.093 RESID 105 (V): CB 33.812 33.812 33.688 0.124 RESID 105 (V): H 8.260 8.260 8.530 -0.270 RESID 106 (Y): N 126.079 126.079 129.003 -2.924 RESID 106 (Y): HA 4.810 4.810 4.724 0.086 RESID 106 (Y): C 172.305 172.305 175.471 -3.166 RESID 106 (Y): CA 56.004 56.004 55.273 0.731 RESID 106 (Y): CB 41.395 41.395 39.045 2.350 RESID 106 (Y): H 9.063 9.063 8.177 0.886 RESID 107 (V): N 122.345 122.345 124.187 -1.842 RESID 107 (V): HA 4.317 4.317 3.896 0.421 RESID 107 (V): H 8.061 8.061 8.679 -0.618 RESID 108 (H): N 126.177 126.177 122.907 3.270 RESID 108 (H): HA 4.519 4.519 4.904 -0.385 RESID 108 (H): C 173.558 173.558 173.385 0.173 RESID 108 (H): CA 55.670 55.670 54.200 1.470 RESID 108 (H): CB 31.110 31.110 32.471 -1.361 RESID 108 (H): H 8.704 8.704 7.734 0.970 RESID 109 (D): N 126.532 126.532 121.863 4.669 RESID 109 (D): HA 4.477 4.477 4.803 -0.326 RESID 109 (D): C 176.580 176.580 177.001 -0.421 RESID 109 (D): CA 52.732 52.732 53.702 -0.970 RESID 109 (D): CB 41.649 41.649 42.611 -0.962 RESID 109 (D): H 8.189 8.189 8.612 -0.423 RESID 110 (E): N 123.526 123.526 121.501 2.025 RESID 110 (E): HA 3.909 3.909 3.968 -0.059 RESID 110 (E): C 176.637 176.637 177.473 -0.836 RESID 110 (E): CA 57.604 57.604 59.373 -1.769 RESID 110 (E): CB 29.328 29.328 29.735 -0.407 RESID 110 (E): H 8.583 8.583 8.942 -0.359 RESID 111 (N): N 116.052 116.052 113.357 2.695 RESID 111 (N): HA 4.560 4.560 4.611 -0.051 RESID 111 (N): C 174.960 174.960 175.523 -0.563 RESID 111 (N): CA 53.556 53.556 53.934 -0.378 RESID 111 (N): CB 38.658 38.658 37.822 0.836 RESID 111 (N): H 8.381 8.381 8.523 -0.142 RESID 112 (N): N 118.383 118.383 118.270 0.113 RESID 112 (N): HA 4.599 4.599 4.936 -0.337 RESID 112 (N): C 175.021 175.021 175.636 -0.615 RESID 112 (N): CA 52.453 52.453 52.090 0.363 RESID 112 (N): CB 38.144 38.144 38.828 -0.684 RESID 112 (N): H 7.698 7.698 7.771 -0.073 RESID 113 (L): N 123.168 123.168 122.064 1.104 RESID 113 (L): HA 4.059 4.059 4.119 -0.060 RESID 113 (L): C 178.231 178.231 177.572 0.659 RESID 113 (L): CA 56.547 56.547 58.306 -1.759 RESID 113 (L): CB 41.602 41.602 41.803 -0.201 RESID 113 (L): H 8.318 8.318 7.356 0.962 RESID 114 (I): N 118.587 118.587 116.155 2.432 RESID 114 (I): HA 3.987 3.987 4.105 -0.118 RESID 114 (I): C 177.277 177.277 177.810 -0.533 RESID 114 (I): CA 61.888 61.888 63.085 -1.197 RESID 114 (I): CB 38.014 38.014 38.107 -0.093 RESID 114 (I): H 7.903 7.903 7.908 -0.005 RESID 115 (G): N 110.527 110.527 107.780 2.747 RESID 115 (G): C 175.309 175.309 176.283 -0.974 RESID 115 (G): CA 45.748 45.748 46.958 -1.210 RESID 115 (G): H 8.091 8.091 8.203 -0.112 RESID 116 (S): N 116.817 116.817 116.299 0.518 RESID 116 (S): HA 4.274 4.274 4.250 0.024 RESID 116 (S): C 175.338 175.338 176.088 -0.750 RESID 116 (S): CA 60.457 60.457 60.938 -0.481 RESID 116 (S): CB 63.087 63.087 63.061 0.026 RESID 116 (S): H 8.274 8.274 8.601 -0.327 RESID 117 (D): N 121.707 121.707 120.984 0.723 RESID 117 (D): HA 4.353 4.353 4.374 -0.021 RESID 117 (D): C 178.565 178.565 178.094 0.471 RESID 117 (D): CA 56.480 56.480 57.375 -0.895 RESID 117 (D): CB 40.113 40.113 40.861 -0.748 RESID 117 (D): H 8.478 8.478 7.694 0.784 RESID 118 (Q): N 120.557 120.557 117.514 3.043 RESID 118 (Q): HA 4.009 4.009 4.099 -0.090 RESID 118 (Q): C 176.125 176.125 178.101 -1.976 RESID 118 (Q): CA 58.435 58.435 58.227 0.208 RESID 118 (Q): CB 28.016 28.016 28.523 -0.507 RESID 118 (Q): H 8.000 8.000 7.628 0.372 RESID 119 (E): N 121.093 121.093 120.698 0.395 RESID 119 (E): HA 3.887 3.887 4.220 -0.333 RESID 119 (E): C 178.526 178.526 178.097 0.429 RESID 119 (E): CA 59.168 59.168 57.854 1.314 RESID 119 (E): CB 29.598 29.598 29.759 -0.161 RESID 119 (E): H 8.154 8.154 7.714 0.440 RESID 120 (A): N 121.017 121.017 122.287 -1.270 RESID 120 (A): HA 3.588 3.588 3.904 -0.316 RESID 120 (A): C 179.194 179.194 178.846 0.348 RESID 120 (A): CA 54.712 54.712 55.099 -0.386 RESID 120 (A): CB 17.532 17.532 18.329 -0.797 RESID 120 (A): H 8.022 8.022 8.428 -0.406 RESID 121 (A): N 119.511 119.511 120.435 -0.924 RESID 121 (A): HA 3.849 3.849 4.024 -0.175 RESID 121 (A): C 176.545 176.545 179.840 -3.295 RESID 121 (A): CA 54.999 54.999 54.899 0.100 RESID 121 (A): CB 17.817 17.817 18.200 -0.383 RESID 121 (A): H 7.716 7.716 7.882 -0.166 RESID 122 (Q): N 119.148 119.148 118.393 0.755 RESID 122 (Q): HA 3.973 3.973 4.149 -0.176 RESID 122 (Q): CA 58.553 58.553 58.449 0.104 RESID 122 (Q): CB 27.701 27.701 28.420 -0.719 RESID 122 (Q): H 7.938 7.938 8.167 -0.229 RESID 123 (L): N 121.146 121.146 119.332 1.814 RESID 123 (L): HA 3.956 3.956 3.910 0.046 RESID 123 (L): C 179.344 179.344 179.122 0.222 RESID 123 (L): CA 57.763 57.763 57.320 0.443 RESID 123 (L): CB 41.695 41.695 40.975 0.720 RESID 123 (L): H 7.900 7.900 7.230 0.670 RESID 124 (R): N 117.698 117.698 119.652 -1.954 RESID 124 (R): HA 3.876 3.876 4.128 -0.252 RESID 124 (R): C 179.699 179.699 178.600 1.099 RESID 124 (R): CA 59.587 59.587 59.407 0.180 RESID 124 (R): CB 29.571 29.571 30.231 -0.660 RESID 124 (R): H 8.194 8.194 8.303 -0.109 RESID 125 (S): N 115.296 115.296 115.041 0.255 RESID 125 (S): HA 4.055 4.055 4.222 -0.167 RESID 125 (S): C 179.710 179.710 176.621 3.089 RESID 125 (S): CA 59.360 59.360 61.577 -2.217 RESID 125 (S): CB 62.382 62.382 62.956 -0.574 RESID 125 (S): H 7.784 7.784 8.433 -0.649 RESID 126 (E): N 123.239 123.239 122.644 0.595 RESID 126 (E): HA 3.890 3.890 4.002 -0.112 RESID 126 (E): H 7.961 7.961 7.917 0.044 RESID 127 (M): N 118.440 118.440 118.439 0.001 RESID 127 (M): HA 3.891 3.891 4.344 -0.453 RESID 127 (M): H 8.409 8.409 7.718 0.691 RESID 129 (R): N 118.026 118.026 118.109 -0.083 RESID 129 (R): HA 3.848 3.848 4.048 -0.200 RESID 129 (R): H 7.579 7.579 8.020 -0.441 RESID 130 (D): N 120.072 120.072 121.192 -1.120 RESID 130 (D): HA 4.262 4.262 4.375 -0.113 RESID 130 (D): CA 57.362 57.362 57.551 -0.189 RESID 130 (D): CB 41.111 41.111 40.674 0.437 RESID 130 (D): H 7.946 7.946 7.710 0.236 RESID 131 (L): N 120.408 120.408 120.141 0.267 RESID 131 (L): HA 3.839 3.839 4.021 -0.182 RESID 131 (L): H 8.212 8.212 7.743 0.469 RESID 132 (I): N 118.499 118.499 117.868 0.631 RESID 132 (I): HA 3.440 3.440 3.720 -0.280 RESID 132 (I): CA 64.309 64.309 64.150 0.159 RESID 132 (I): CB 36.324 36.324 36.616 -0.292 RESID 132 (I): H 8.183 8.183 7.364 0.819 RESID 133 (Q): N 121.151 121.151 119.177 1.974 RESID 133 (Q): HA 3.900 3.900 3.974 -0.074 RESID 133 (Q): CA 59.285 59.285 59.020 0.265 RESID 133 (Q): CB 27.720 27.720 28.051 -0.331 RESID 133 (Q): H 8.224 8.224 8.128 0.096 RESID 134 (Q): N 118.656 118.656 117.121 1.535 RESID 134 (Q): HA 3.898 3.898 4.168 -0.270 RESID 134 (Q): CA 59.616 59.616 57.480 2.136 RESID 134 (Q): CB 29.344 29.344 28.547 0.796 RESID 134 (Q): H 8.377 8.377 7.909 0.468 RESID 135 (L): N 120.442 120.442 122.155 -1.713 RESID 135 (L): HA 3.623 3.623 4.047 -0.424 RESID 135 (L): C 178.231 178.231 178.411 -0.180 RESID 135 (L): CA 58.204 58.204 57.117 1.087 RESID 135 (L): CB 41.891 41.891 41.640 0.251 RESID 135 (L): H 8.327 8.327 8.034 0.293 RESID 136 (S): N 113.641 113.641 114.966 -1.325 RESID 136 (S): HA 3.840 3.840 3.945 -0.105 RESID 136 (S): CA 62.681 62.681 61.660 1.021 RESID 136 (S): CB 62.853 62.853 62.916 -0.063 RESID 136 (S): H 8.411 8.411 8.349 0.062 RESID 137 (M): N 118.314 118.314 120.342 -2.028 RESID 137 (M): HA 3.962 3.962 4.117 -0.155 RESID 137 (M): C 179.626 179.626 177.921 1.705 RESID 137 (M): CA 58.585 58.585 58.867 -0.282 RESID 137 (M): CB 32.167 32.167 32.474 -0.307 RESID 137 (M): H 8.069 8.069 7.567 0.502 RESID 138 (R): N 118.991 118.991 118.459 0.532 RESID 138 (R): HA 3.946 3.946 4.132 -0.186 RESID 138 (R): C 179.878 179.878 178.214 1.664 RESID 138 (R): CA 58.280 58.280 58.337 -0.058 RESID 138 (R): CB 28.946 28.946 29.428 -0.482 RESID 138 (R): H 7.798 7.798 7.690 0.108 RESID 139 (L): N 118.356 118.356 118.363 -0.007 RESID 139 (L): HA 3.910 3.910 3.992 -0.082 RESID 139 (L): C 178.953 178.953 179.337 -0.384 RESID 139 (L): CA 56.982 56.982 57.364 -0.382 RESID 139 (L): CB 41.620 41.620 41.196 0.424 RESID 139 (L): H 7.844 7.844 7.467 0.377 RESID 140 (Q): N 118.057 118.057 118.127 -0.070 RESID 140 (Q): HA 3.336 3.336 4.194 -0.858 RESID 140 (Q): C 175.613 175.613 177.031 -1.418 RESID 140 (Q): CA 58.180 58.180 58.030 0.150 RESID 140 (Q): CB 28.471 28.471 29.281 -0.810 RESID 140 (Q): H 7.957 7.957 7.637 0.320 RESID 141 (A): N 116.954 116.954 120.549 -3.595 RESID 141 (A): HA 4.142 4.142 4.524 -0.382 RESID 141 (A): C 177.784 177.784 175.899 1.885 RESID 141 (A): CA 51.959 51.959 51.703 0.257 RESID 141 (A): CB 19.007 19.007 19.174 -0.167 RESID 141 (A): H 6.866 6.866 7.700 -0.834 RESID 142 (L): N 117.770 117.770 116.643 1.127 RESID 142 (L): HA 4.513 4.513 4.788 -0.275 RESID 142 (L): C 176.673 176.673 175.467 1.206 RESID 142 (L): CA 54.505 54.505 53.867 0.638 RESID 142 (L): CB 43.211 43.211 44.199 -0.988 RESID 142 (L): H 6.987 6.987 7.111 -0.124 RESID 143 (T): N 109.535 109.535 109.932 -0.397 RESID 143 (T): HA 4.781 4.781 4.762 0.019 RESID 143 (T): C 173.488 173.488 173.999 -0.511 RESID 143 (T): CA 57.731 57.731 57.745 -0.014 RESID 143 (T): CB 69.561 69.561 70.430 -0.869 RESID 143 (T): H 7.460 7.460 7.812 -0.352 RESID 144 (P): HA 3.980 3.980 3.964 0.016 RESID 144 (P): CA 65.546 65.546 65.735 -0.189 RESID 144 (P): CB 31.597 31.597 31.413 0.184 RESID 145 (A): N 117.211 117.211 119.429 -2.218 RESID 145 (A): HA 4.056 4.056 3.985 0.071 RESID 145 (A): CA 55.023 55.023 55.422 -0.399 RESID 145 (A): CB 18.087 18.087 18.239 -0.152 RESID 145 (A): H 7.993 7.993 8.483 -0.490 RESID 146 (Q): N 118.478 118.478 118.601 -0.123 RESID 146 (Q): HA 3.963 3.963 4.263 -0.300 RESID 146 (Q): C 179.928 179.928 178.897 1.031 RESID 146 (Q): CA 58.349 58.349 58.676 -0.327 RESID 146 (Q): CB 28.591 28.591 28.711 -0.120 RESID 146 (Q): H 7.718 7.718 7.574 0.144 RESID 147 (L): N 121.575 121.575 120.279 1.296 RESID 147 (L): HA 3.808 3.808 3.972 -0.164 RESID 147 (L): C 178.060 178.060 178.671 -0.611 RESID 147 (L): CA 57.753 57.753 57.541 0.212 RESID 147 (L): CB 40.179 40.179 41.282 -1.103 RESID 147 (L): H 7.731 7.731 8.055 -0.324 RESID 148 (D): N 120.271 120.271 120.711 -0.440 RESID 148 (D): HA 4.438 4.438 4.363 0.075 RESID 148 (D): C 179.343 179.343 178.343 1.000 RESID 148 (D): CA 57.107 57.107 58.405 -1.298 RESID 148 (D): CB 40.248 40.248 41.345 -1.097 RESID 148 (D): H 8.679 8.679 8.611 0.068 RESID 149 (E): N 120.247 120.247 118.917 1.330 RESID 149 (E): HA 4.112 4.112 4.096 0.016 RESID 149 (E): C 178.408 178.408 178.747 -0.339 RESID 149 (E): CA 58.770 58.770 59.055 -0.285 RESID 149 (E): CB 28.795 28.795 29.212 -0.417 RESID 149 (E): H 7.736 7.736 8.553 -0.817 RESID 150 (A): N 121.954 121.954 122.236 -0.282 RESID 150 (A): HA 4.140 4.140 3.991 0.149 RESID 150 (A): C 180.839 180.839 179.744 1.095 RESID 150 (A): CA 54.787 54.787 55.106 -0.319 RESID 150 (A): CB 17.769 17.769 18.428 -0.659 RESID 150 (A): H 7.992 7.992 7.917 0.075 RESID 151 (Q): N 121.355 121.355 119.494 1.861 RESID 151 (Q): HA 3.823 3.823 4.017 -0.194 RESID 151 (Q): C 177.510 177.510 178.241 -0.731 RESID 151 (Q): CA 59.430 59.430 58.670 0.760 RESID 151 (Q): CB 27.940 27.940 28.426 -0.486 RESID 151 (Q): H 8.782 8.782 8.371 0.411 RESID 152 (R): N 119.576 119.576 119.389 0.187 RESID 152 (R): HA 4.020 4.020 4.139 -0.119 RESID 152 (R): C 180.673 180.673 179.127 1.546 RESID 152 (R): CA 59.722 59.722 59.429 0.293 RESID 152 (R): CB 30.129 30.129 30.158 -0.029 RESID 152 (R): H 8.014 8.014 8.287 -0.273 RESID 153 (Q): N 118.474 118.474 118.122 0.352 RESID 153 (Q): HA 4.013 4.013 4.092 -0.079 RESID 153 (Q): C 178.810 178.810 177.945 0.865 RESID 153 (Q): CA 58.647 58.647 58.528 0.119 RESID 153 (Q): CB 27.841 27.841 27.577 0.264 RESID 153 (Q): H 8.281 8.281 8.336 -0.055 RESID 154 (A): N 123.366 123.366 123.016 0.350 RESID 154 (A): HA 4.148 4.148 4.092 0.056 RESID 154 (A): C 181.219 181.219 179.760 1.459 RESID 154 (A): CA 54.938 54.938 54.819 0.118 RESID 154 (A): CB 18.474 18.474 18.081 0.393 RESID 154 (A): H 8.379 8.379 7.713 0.666 RESID 155 (E): N 119.814 119.814 119.538 0.276 RESID 155 (E): HA 3.852 3.852 3.924 -0.072 RESID 155 (E): C 181.624 181.624 179.065 2.559 RESID 155 (E): CA 59.224 59.224 59.542 -0.318 RESID 155 (E): CB 29.183 29.183 29.596 -0.413 RESID 155 (E): H 8.593 8.593 8.362 0.231 RESID 156 (A): N 121.979 121.979 121.631 0.348 RESID 156 (A): HA 4.066 4.066 4.104 -0.038 RESID 156 (A): C 180.926 180.926 179.564 1.362 RESID 156 (A): CA 54.703 54.703 55.032 -0.329 RESID 156 (A): CB 17.610 17.610 18.438 -0.828 RESID 156 (A): H 7.786 7.786 7.912 -0.126 RESID 157 (K): N 119.944 119.944 119.885 0.059 RESID 157 (K): HA 4.010 4.010 4.041 -0.031 RESID 157 (K): C 178.564 178.564 178.575 -0.011 RESID 157 (K): CA 58.684 58.684 58.406 0.278 RESID 157 (K): CB 31.471 31.471 32.049 -0.578 RESID 157 (K): H 7.907 7.907 7.892 0.015 RESID 158 (A): N 121.041 121.041 120.983 0.058 RESID 158 (A): HA 4.091 4.091 4.066 0.024 RESID 158 (A): CA 54.712 54.712 55.285 -0.573 RESID 158 (A): CB 17.795 17.795 18.328 -0.533 RESID 158 (A): H 7.849 7.849 8.472 -0.623 RESID 159 (K): N 118.733 118.733 118.946 -0.213 RESID 159 (K): HA 4.006 4.006 4.129 -0.123 RESID 159 (K): CA 58.720 58.720 58.589 0.131 RESID 159 (K): CB 32.568 32.568 32.605 -0.036 RESID 159 (K): H 7.886 7.886 7.583 0.303 RESID 160 (A): N 121.395 121.395 123.015 -1.620 RESID 160 (A): HA 4.103 4.103 4.023 0.080 RESID 160 (A): CA 54.342 54.342 55.227 -0.886 RESID 160 (A): CB 17.929 17.929 18.293 -0.364 RESID 160 (A): H 7.723 7.723 8.226 -0.503 RESID 161 (E): N 118.001 118.001 117.710 0.291 RESID 161 (E): HA 3.996 3.996 3.974 0.022 RESID 161 (E): CA 58.087 58.087 59.153 -1.066 RESID 161 (E): CB 29.453 29.453 29.525 -0.072 RESID 161 (E): H 8.066 8.066 8.354 -0.288 RESID 162 (A): N 121.483 121.483 121.753 -0.270 RESID 162 (A): HA 4.103 4.103 4.183 -0.080 RESID 162 (A): C 180.513 180.513 179.147 1.366 RESID 162 (A): CA 53.743 53.743 54.462 -0.719 RESID 162 (A): CB 18.250 18.250 18.391 -0.141 RESID 162 (A): H 7.719 7.719 7.360 0.359 RESID 163 (E): N 117.589 117.589 117.146 0.443 RESID 163 (E): HA 4.027 4.027 4.128 -0.101 RESID 163 (E): C 174.054 174.054 177.760 -3.706 RESID 163 (E): CA 57.185 57.185 58.148 -0.963 RESID 163 (E): CB 29.586 29.586 30.064 -0.478 RESID 163 (E): H 7.889 7.889 7.897 -0.008 RESID 164 (A): N 121.791 121.791 121.468 0.323 RESID 164 (A): HA 4.162 4.162 4.236 -0.074 RESID 164 (A): C 176.384 176.384 177.836 -1.452 RESID 164 (A): CA 52.656 52.656 53.574 -0.918 RESID 164 (A): CB 18.655 18.655 19.520 -0.865 RESID 164 (A): H 7.586 7.586 7.895 -0.309 RESID 165 (L): N 119.834 119.834 116.586 3.248 RESID 165 (L): HA 4.221 4.221 4.736 -0.515 RESID 165 (L): C 179.010 179.010 175.983 3.027 RESID 165 (L): CA 54.951 54.951 53.549 1.402 RESID 165 (L): CB 41.906 41.906 43.231 -1.325 RESID 165 (L): H 7.675 7.675 7.486 0.189 N HA C CA CB H RESID 3 (S): 0.873 -0.104 ----- -0.206 -0.173 -0.172 RESID 4 (G): -0.163 ----- -0.088 0.075 ----- 0.339 RESID 5 (F): -1.764 -0.267 0.674 0.666 -2.086 -0.138 RESID 6 (Q): -0.164 -0.597 0.673 -0.035 -0.743 -0.456 RESID 7 (L): 2.260 -0.595 0.770 1.285 -2.284 -0.334 RESID 8 (R): 1.190 -0.398 0.244 0.541 -0.645 -0.192 RESID 9 (G): -1.637 ----- -0.303 0.163 ----- -0.183 RESID 10 (L): 0.154 -0.086 0.498 -0.496 1.305 -0.098 RESID 11 (G): -4.033 ----- 0.424 0.467 ----- -0.177 RESID 12 (D): -1.216 -0.360 0.620 -0.005 -0.719 -0.013 RESID 13 (A): -3.250 -0.315 1.868 0.641 -1.877 -0.182 RESID 14 (Q): -0.671 -0.449 0.472 0.449 -0.101 0.008 RESID 15 (F): 0.515 -0.271 -1.145 0.228 0.136 -0.276 RESID 16 (A): 0.191 0.063 1.113 -0.686 0.659 -0.197 RESID 17 (L): 0.043 -0.272 -1.102 0.501 -0.602 -0.072 RESID 18 (K): 2.231 -0.150 1.416 -0.446 -0.872 -0.139 RESID 19 (E): -1.848 -0.092 -0.305 -0.727 0.204 -0.073 RESID 20 (I): -3.590 -0.425 -2.054 0.210 -0.909 0.160 RESID 21 (D): -3.135 -0.238 0.767 0.064 -0.609 -0.532 RESID 22 (V): -2.169 0.785 -0.939 -1.270 2.173 -0.865 RESID 23 (S): -2.304 -0.317 1.326 0.105 -1.398 0.010 RESID 24 (A): ----- -0.192 ----- 0.550 1.257 0.159 RESID 25 (R): -0.262 -0.222 ----- ----- ----- -0.288 RESID 27 (A): ----- -0.031 ----- -0.244 1.148 -0.552 RESID 28 (Y): -1.032 -0.023 ----- -0.980 -1.106 0.248 RESID 29 (G): 11.533 ----- ----- -7.052 ----- -0.653 RESID 30 (P): ----- -0.393 ----- 1.998 -0.611 ----- RESID 31 (T): -1.031 -0.724 ----- 0.882 -1.194 -0.801 RESID 32 (V): ----- -0.476 ----- 1.298 -0.596 ----- RESID 33 (R): -0.991 ----- ----- ----- ----- -0.542 RESID 35 (L): 1.070 0.007 ----- -0.413 -0.166 0.890 RESID 36 (K): -0.301 -0.114 -0.991 1.100 0.019 0.847 RESID 37 (E): -1.397 -0.087 -0.255 -0.140 -0.034 0.145 RESID 38 (T): -1.866 -0.086 0.466 -0.186 -0.244 -0.162 RESID 39 (L): 0.812 -0.182 1.015 -0.002 -0.960 -0.410 RESID 40 (E): 0.316 0.086 -1.926 ----- ----- -0.173 RESID 41 (N): 0.792 -0.145 0.085 0.267 -0.470 0.045 RESID 42 (S): 0.086 -0.061 -0.681 0.716 0.348 0.076 RESID 43 (G): -0.722 ----- -0.618 0.080 ----- -0.107 RESID 44 (V): -0.231 -0.309 -0.784 -1.282 0.546 0.078 RESID 45 (K): -1.289 -0.214 0.488 -0.203 -0.543 -0.127 RESID 46 (V): 2.794 0.104 0.443 -0.656 -2.154 -0.026 RESID 47 (T): 1.823 0.012 -1.656 -0.694 -1.951 0.164 RESID 48 (S): 5.419 -0.534 ----- -0.646 -0.914 -0.080 RESID 49 (N): -0.445 -0.205 ----- -0.296 -1.091 0.120 RESID 50 (A): -0.302 -0.347 -1.149 0.117 -0.639 -0.596 RESID 51 (P): ----- -0.121 ----- -0.919 -0.741 ----- RESID 52 (Y): -3.579 0.010 -0.482 -0.834 -0.384 -1.129 RESID 53 (H): -1.923 0.088 -0.471 -1.466 -3.538 -0.290 RESID 54 (L): 0.414 -0.071 -0.859 0.571 -1.036 1.069 RESID 55 (V): -0.958 -0.123 1.545 -0.802 0.872 0.335 RESID 56 (L): -3.514 -0.270 -1.645 -0.739 -1.479 -0.026 RESID 57 (V): 1.040 -0.167 0.412 0.271 0.646 -0.097 RESID 58 (R): 2.071 -0.088 -0.119 1.917 0.592 0.053 RESID 59 (E): 1.263 -0.462 -0.429 -0.422 0.411 -0.606 RESID 60 (D): -2.722 -0.035 0.555 -0.349 0.350 -0.137 RESID 61 (N): 3.958 0.298 ----- -0.089 0.307 0.182 RESID 62 (Q): -1.686 0.861 0.181 ----- ----- -0.160 RESID 63 (Q): -1.470 0.683 -0.803 -0.652 1.798 0.094 RESID 64 (R): -3.763 -0.050 0.053 ----- ----- 0.077 RESID 65 (T): 5.842 -0.532 -0.497 0.966 -0.828 0.447 RESID 66 (V): 3.156 -0.194 -0.080 -0.067 1.070 -0.184 RESID 67 (S): 2.781 -0.041 -0.152 -1.476 0.681 -0.059 RESID 68 (Y): 3.918 -0.234 1.099 0.147 0.316 -0.377 RESID 69 (T): -3.757 0.106 -0.219 -0.483 0.717 -0.170 RESID 70 (G): 1.507 ----- -0.398 0.043 ----- -0.188 RESID 71 (S): -0.120 -0.508 -0.720 1.190 -1.778 -0.100 RESID 72 (A): 0.740 0.722 -0.673 -1.331 0.265 -0.303 RESID 73 (R): 3.548 -0.177 -0.879 -0.531 0.495 -0.041 RESID 74 (G): 0.863 ----- -1.379 ----- ----- -0.342 RESID 75 (A): -1.745 -0.086 ----- 0.930 2.435 0.517 RESID 76 (E): -2.249 -0.121 -0.469 ----- ----- 0.242 RESID 77 (F): -1.820 0.473 -1.697 -2.416 1.808 0.644 RESID 78 (E): 3.021 0.072 0.954 -1.020 -0.855 0.216 RESID 79 (L): 9.939 0.259 0.107 0.368 -1.879 0.640 RESID 80 (T): -0.987 0.011 0.628 0.302 -0.297 0.431 RESID 81 (N): 2.950 0.185 -0.868 -0.610 -0.515 -0.319 RESID 82 (T): -0.634 0.289 1.528 -1.187 0.767 -0.612 RESID 83 (I): -4.964 0.134 0.397 0.848 2.845 -0.188 RESID 84 (N): 0.443 0.358 -0.216 -0.427 -0.447 0.197 RESID 85 (Y): 1.905 0.216 -1.392 -0.513 0.839 0.523 RESID 86 (E): 1.143 -0.096 0.628 -1.294 -1.712 0.651 RESID 87 (I): -3.352 -0.021 -0.240 0.951 -0.083 -0.672 RESID 88 (V): 1.506 -0.041 0.328 -0.430 2.386 0.736 RESID 89 (G): -1.227 ----- 0.079 -0.679 ----- 0.413 RESID 90 (A): 3.721 -0.239 2.056 1.421 -2.176 0.253 RESID 91 (N): -1.448 -0.245 -0.489 0.002 0.164 -0.054 RESID 92 (D): -2.088 -0.414 -0.362 0.271 -1.086 -0.150 RESID 93 (L): 2.428 -0.573 -0.032 0.298 -0.799 -0.543 RESID 94 (V): 3.619 -0.584 -0.147 1.093 -1.211 0.438 RESID 95 (L): -1.686 -0.276 1.035 -0.755 -0.705 0.100 RESID 96 (M): -3.621 -0.231 -0.229 -0.014 0.984 -0.002 RESID 97 (S): -3.227 0.045 -0.428 -0.478 -0.906 -0.218 RESID 98 (N): 0.249 -0.346 -0.169 -0.309 1.074 0.059 RESID 99 (Q): 0.163 0.778 0.543 0.026 0.067 1.059 RESID 100 (V): -0.101 0.069 -0.403 -1.657 -0.556 -0.041 RESID 101 (Q): 0.111 0.133 -0.866 0.767 1.614 0.344 RESID 102 (V): 4.518 -0.006 -1.779 -0.606 -0.201 0.274 RESID 103 (Q): -1.768 0.691 -0.127 -0.762 2.943 -0.254 RESID 104 (K): -2.836 -0.053 0.144 -0.633 1.462 -0.064 RESID 105 (V): -0.508 0.849 0.464 -0.093 0.124 -0.270 RESID 106 (Y): -2.924 0.086 -3.166 0.731 2.350 0.886 RESID 107 (V): -1.842 0.421 ----- ----- ----- -0.618 RESID 108 (H): 3.270 -0.385 0.173 1.470 -1.361 0.970 RESID 109 (D): 4.669 -0.326 -0.421 -0.970 -0.962 -0.423 RESID 110 (E): 2.025 -0.059 -0.836 -1.769 -0.407 -0.359 RESID 111 (N): 2.695 -0.051 -0.563 -0.378 0.836 -0.142 RESID 112 (N): 0.113 -0.337 -0.615 0.363 -0.684 -0.073 RESID 113 (L): 1.104 -0.060 0.659 -1.759 -0.201 0.962 RESID 114 (I): 2.432 -0.118 -0.533 -1.197 -0.093 -0.005 RESID 115 (G): 2.747 ----- -0.974 -1.210 ----- -0.112 RESID 116 (S): 0.518 0.024 -0.750 -0.481 0.026 -0.327 RESID 117 (D): 0.723 -0.021 0.471 -0.895 -0.748 0.784 RESID 118 (Q): 3.043 -0.090 -1.976 0.208 -0.507 0.372 RESID 119 (E): 0.395 -0.333 0.429 1.314 -0.161 0.440 RESID 120 (A): -1.270 -0.316 0.348 -0.386 -0.797 -0.406 RESID 121 (A): -0.924 -0.175 -3.295 0.100 -0.383 -0.166 RESID 122 (Q): 0.755 -0.176 ----- 0.104 -0.719 -0.229 RESID 123 (L): 1.814 0.046 0.222 0.443 0.720 0.670 RESID 124 (R): -1.954 -0.252 1.099 0.180 -0.660 -0.109 RESID 125 (S): 0.255 -0.167 3.089 -2.217 -0.574 -0.649 RESID 126 (E): 0.595 -0.112 ----- ----- ----- 0.044 RESID 127 (M): 0.001 -0.453 ----- ----- ----- 0.691 RESID 129 (R): -0.083 -0.200 ----- ----- ----- -0.441 RESID 130 (D): -1.120 -0.113 ----- -0.189 0.437 0.236 RESID 131 (L): 0.267 -0.182 ----- ----- ----- 0.469 RESID 132 (I): 0.631 -0.280 ----- 0.159 -0.292 0.819 RESID 133 (Q): 1.974 -0.074 ----- 0.265 -0.331 0.096 RESID 134 (Q): 1.535 -0.270 ----- 2.136 0.796 0.468 RESID 135 (L): -1.713 -0.424 -0.180 1.087 0.251 0.293 RESID 136 (S): -1.325 -0.105 ----- 1.021 -0.063 0.062 RESID 137 (M): -2.028 -0.155 1.705 -0.282 -0.307 0.502 RESID 138 (R): 0.532 -0.186 1.664 -0.058 -0.482 0.108 RESID 139 (L): -0.007 -0.082 -0.384 -0.382 0.424 0.377 RESID 140 (Q): -0.070 -0.858 -1.418 0.150 -0.810 0.320 RESID 141 (A): -3.595 -0.382 1.885 0.257 -0.167 -0.834 RESID 142 (L): 1.127 -0.275 1.206 0.638 -0.988 -0.124 RESID 143 (T): -0.397 0.019 -0.511 -0.014 -0.869 -0.352 RESID 144 (P): ----- 0.016 ----- -0.189 0.184 ----- RESID 145 (A): -2.218 0.071 ----- -0.399 -0.152 -0.490 RESID 146 (Q): -0.123 -0.300 1.031 -0.327 -0.120 0.144 RESID 147 (L): 1.296 -0.164 -0.611 0.212 -1.103 -0.324 RESID 148 (D): -0.440 0.075 1.000 -1.298 -1.097 0.068 RESID 149 (E): 1.330 0.016 -0.339 -0.285 -0.417 -0.817 RESID 150 (A): -0.282 0.149 1.095 -0.319 -0.659 0.075 RESID 151 (Q): 1.861 -0.194 -0.731 0.760 -0.486 0.411 RESID 152 (R): 0.187 -0.119 1.546 0.293 -0.029 -0.273 RESID 153 (Q): 0.352 -0.079 0.865 0.119 0.264 -0.055 RESID 154 (A): 0.350 0.056 1.459 0.118 0.393 0.666 RESID 155 (E): 0.276 -0.072 2.559 -0.318 -0.413 0.231 RESID 156 (A): 0.348 -0.038 1.362 -0.329 -0.828 -0.126 RESID 157 (K): 0.059 -0.031 -0.011 0.278 -0.578 0.015 RESID 158 (A): 0.058 0.024 ----- -0.573 -0.533 -0.623 RESID 159 (K): -0.213 -0.123 ----- 0.131 -0.036 0.303 RESID 160 (A): -1.620 0.080 ----- -0.886 -0.364 -0.503 RESID 161 (E): 0.291 0.022 ----- -1.066 -0.072 -0.288 RESID 162 (A): -0.270 -0.080 1.366 -0.719 -0.141 0.359 RESID 163 (E): 0.443 -0.101 -3.706 -0.963 -0.478 -0.008 RESID 164 (A): 0.323 -0.074 -1.452 -0.918 -0.865 -0.309 RESID 165 (L): 3.248 -0.515 3.027 1.402 -1.325 0.189 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 154 Average Difference: -0.160 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 169 Average Difference: 0.095 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 127 Average Difference: 0.014 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 149 Average Difference: 0.153 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 141 Average Difference: 0.209 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 156 Average Difference: 0.001 +/- 0.419 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.538 -0.228 RESID 2 (T): CA 61.706 61.706 61.900 -0.194 RESID 2 (T): CB 69.609 69.609 69.188 0.421 RESID 3 (S): N 118.064 118.064 122.479 -4.415 RESID 3 (S): HA 4.359 4.359 4.817 -0.458 RESID 3 (S): CA 58.304 58.304 57.782 0.522 RESID 3 (S): CB 63.690 63.690 64.840 -1.150 RESID 3 (S): H 8.353 8.353 8.641 -0.288 RESID 4 (G): N 110.234 110.234 109.727 0.507 RESID 4 (G): C 173.807 173.807 173.290 0.517 RESID 4 (G): CA 45.102 45.102 45.057 0.045 RESID 4 (G): H 8.297 8.297 8.457 -0.160 RESID 5 (F): N 119.802 119.802 117.476 2.326 RESID 5 (F): HA 4.455 4.455 4.889 -0.434 RESID 5 (F): C 175.572 175.572 175.051 0.521 RESID 5 (F): CA 57.673 57.673 56.890 0.783 RESID 5 (F): CB 39.368 39.368 39.211 0.157 RESID 5 (F): H 8.001 8.001 7.661 0.340 RESID 6 (Q): N 121.797 121.797 120.444 1.353 RESID 6 (Q): HA 4.152 4.152 4.400 -0.248 RESID 6 (Q): C 175.394 175.394 175.150 0.244 RESID 6 (Q): CA 55.373 55.373 55.393 -0.020 RESID 6 (Q): CB 29.344 29.344 29.273 0.070 RESID 6 (Q): H 8.126 8.126 8.440 -0.314 RESID 7 (L): N 123.090 123.090 121.276 1.814 RESID 7 (L): HA 4.173 4.173 4.200 -0.027 RESID 7 (L): C 177.178 177.178 176.729 0.449 RESID 7 (L): CA 54.949 54.949 55.096 -0.146 RESID 7 (L): CB 42.091 42.091 41.920 0.171 RESID 7 (L): H 8.069 8.069 8.229 -0.160 RESID 8 (R): N 121.287 121.287 124.757 -3.470 RESID 8 (R): HA 4.212 4.212 4.567 -0.355 RESID 8 (R): C 176.619 176.619 176.123 0.496 RESID 8 (R): CA 55.897 55.897 55.620 0.277 RESID 8 (R): CB 30.661 30.661 28.369 2.292 RESID 8 (R): H 8.186 8.186 8.553 -0.367 RESID 9 (G): N 109.515 109.515 111.789 -2.274 RESID 9 (G): C 174.132 174.132 172.705 1.427 RESID 9 (G): CA 45.028 45.028 44.559 0.469 RESID 9 (G): H 8.300 8.300 8.217 0.083 RESID 10 (L): N 121.183 121.183 123.848 -2.665 RESID 10 (L): HA 4.198 4.198 4.864 -0.666 RESID 10 (L): C 178.097 178.097 176.461 1.636 RESID 10 (L): CA 55.038 55.038 55.113 -0.075 RESID 10 (L): CB 42.136 42.136 42.189 -0.053 RESID 10 (L): H 8.073 8.073 8.327 -0.254 RESID 11 (G): N 108.847 108.847 113.060 -4.213 RESID 11 (G): C 174.052 174.052 173.477 0.575 RESID 11 (G): CA 45.232 45.232 44.971 0.261 RESID 11 (G): H 8.336 8.336 8.441 -0.105 RESID 12 (D): N 120.222 120.222 120.676 -0.454 RESID 12 (D): HA 4.468 4.468 4.847 -0.379 RESID 12 (D): C 176.006 176.006 175.445 0.561 RESID 12 (D): CA 54.242 54.242 54.039 0.203 RESID 12 (D): CB 41.060 41.060 41.672 -0.612 RESID 12 (D): H 8.022 8.022 7.929 0.093 RESID 13 (A): N 123.447 123.447 125.741 -2.294 RESID 13 (A): HA 4.162 4.162 4.428 -0.266 RESID 13 (A): C 177.090 177.090 175.266 1.824 RESID 13 (A): CA 52.277 52.277 51.422 0.855 RESID 13 (A): CB 19.080 19.080 21.110 -2.030 RESID 13 (A): H 7.995 7.995 8.127 -0.132 RESID 14 (Q): N 118.303 118.303 118.908 -0.605 RESID 14 (Q): HA 4.168 4.168 4.549 -0.381 RESID 14 (Q): C 175.612 175.612 174.530 1.082 RESID 14 (Q): CA 55.507 55.507 55.154 0.353 RESID 14 (Q): CB 29.694 29.694 29.846 -0.152 RESID 14 (Q): H 8.059 8.059 8.039 0.020 RESID 15 (F): N 120.772 120.772 119.798 0.974 RESID 15 (F): HA 4.478 4.478 4.815 -0.337 RESID 15 (F): C 175.191 175.191 175.746 -0.555 RESID 15 (F): CA 57.533 57.533 57.072 0.461 RESID 15 (F): CB 39.711 39.711 40.178 -0.467 RESID 15 (F): H 8.393 8.393 8.335 0.058 RESID 16 (A): N 124.369 124.369 124.741 -0.372 RESID 16 (A): HA 4.280 4.280 4.338 -0.058 RESID 16 (A): C 178.344 178.344 177.097 1.247 RESID 16 (A): CA 52.709 52.709 53.522 -0.813 RESID 16 (A): CB 19.694 19.694 19.137 0.557 RESID 16 (A): H 8.360 8.360 8.604 -0.244 RESID 17 (L): N 118.975 118.975 119.098 -0.123 RESID 17 (L): HA 4.152 4.152 4.421 -0.269 RESID 17 (L): C 175.721 175.721 177.202 -1.481 RESID 17 (L): CA 54.861 54.861 54.857 0.004 RESID 17 (L): CB 42.144 42.144 41.394 0.750 RESID 17 (L): H 8.024 8.024 8.251 -0.227 RESID 18 (K): N 119.377 119.377 119.823 -0.446 RESID 18 (K): HA 4.270 4.270 4.451 -0.181 RESID 18 (K): C 176.878 176.878 175.552 1.326 RESID 18 (K): CA 56.104 56.104 56.124 -0.020 RESID 18 (K): CB 33.190 33.190 34.091 -0.901 RESID 18 (K): H 8.336 8.336 8.622 -0.286 RESID 19 (E): N 116.692 116.692 117.956 -1.264 RESID 19 (E): HA 5.536 5.536 5.647 -0.111 RESID 19 (E): C 174.309 174.309 174.207 0.102 RESID 19 (E): CA 54.139 54.139 54.918 -0.779 RESID 19 (E): CB 33.104 33.104 33.411 -0.307 RESID 19 (E): H 7.583 7.583 7.551 0.032 RESID 20 (I): N 118.582 118.582 122.213 -3.631 RESID 20 (I): HA 4.134 4.134 4.613 -0.479 RESID 20 (I): C 170.838 170.838 172.985 -2.147 RESID 20 (I): CA 59.802 59.802 59.679 0.122 RESID 20 (I): CB 41.892 41.892 42.743 -0.851 RESID 20 (I): H 8.576 8.576 8.420 0.156 RESID 21 (D): N 124.133 124.133 127.364 -3.231 RESID 21 (D): HA 4.911 4.911 5.350 -0.439 RESID 21 (D): C 175.743 175.743 175.302 0.441 RESID 21 (D): CA 52.395 52.395 52.900 -0.505 RESID 21 (D): CB 42.369 42.369 43.141 -0.772 RESID 21 (D): H 7.474 7.474 8.144 -0.670 RESID 22 (V): N 124.603 124.603 127.219 -2.616 RESID 22 (V): HA 4.875 4.875 4.296 0.579 RESID 22 (V): C 173.856 173.856 175.005 -1.149 RESID 22 (V): CA 61.099 61.099 62.458 -1.359 RESID 22 (V): CB 33.753 33.753 31.580 2.173 RESID 22 (V): H 7.617 7.617 8.604 -0.987 RESID 23 (S): N 120.815 120.815 123.312 -2.497 RESID 23 (S): HA 4.492 4.492 4.868 -0.376 RESID 23 (S): C 173.878 173.878 172.331 1.547 RESID 23 (S): CA 56.950 56.950 56.283 0.667 RESID 23 (S): CB 65.420 65.420 66.457 -1.037 RESID 23 (S): H 8.836 8.836 9.120 -0.284 RESID 24 (A): HA 4.772 4.772 4.807 -0.035 RESID 24 (A): CA 51.198 51.198 50.881 0.317 RESID 24 (A): CB 22.581 22.581 20.921 1.660 RESID 24 (A): H 8.473 8.473 8.598 -0.124 RESID 25 (R): N 119.634 119.634 124.832 -5.198 RESID 25 (R): HA 4.233 4.233 4.501 -0.268 RESID 25 (R): H 8.114 8.114 8.983 -0.869 RESID 27 (A): HA 4.216 4.216 4.187 0.029 RESID 27 (A): CA 52.094 52.094 52.964 -0.870 RESID 27 (A): CB 19.777 19.777 18.455 1.322 RESID 27 (A): H 7.639 7.639 8.293 -0.654 RESID 28 (Y): N 120.159 120.159 114.455 5.704 RESID 28 (Y): HA 4.565 4.565 4.743 -0.178 RESID 28 (Y): CA 56.894 56.894 57.672 -0.778 RESID 28 (Y): CB 37.977 37.977 39.008 -1.031 RESID 28 (Y): H 8.322 8.322 8.040 0.282 RESID 29 (G): N 121.412 121.412 107.800 13.612 RESID 29 (G): CA 38.585 38.585 43.793 -5.208 RESID 29 (G): H 7.987 7.987 8.440 -0.453 RESID 30 (P): HA 4.130 4.130 4.226 -0.096 RESID 30 (P): CA 64.975 64.975 65.193 -0.218 RESID 30 (P): CB 31.632 31.632 32.142 -0.510 RESID 31 (T): N 114.835 114.835 112.577 2.258 RESID 31 (T): HA 3.545 3.545 3.928 -0.383 RESID 31 (T): CA 66.623 66.623 66.705 -0.082 RESID 31 (T): CB 67.322 67.322 68.750 -1.428 RESID 31 (T): H 7.504 7.504 8.164 -0.660 RESID 32 (V): HA 3.188 3.188 3.819 -0.631 RESID 32 (V): CA 66.662 66.662 65.569 1.094 RESID 32 (V): CB 31.100 31.100 31.618 -0.518 RESID 33 (R): N 118.871 118.871 119.415 -0.544 RESID 33 (R): H 7.705 7.705 7.278 0.427 RESID 35 (L): N 122.452 122.452 119.932 2.520 RESID 35 (L): HA 3.913 3.913 3.907 0.006 RESID 35 (L): CA 57.953 57.953 58.680 -0.727 RESID 35 (L): CB 41.577 41.577 41.500 0.077 RESID 35 (L): H 8.414 8.414 8.442 -0.028 RESID 36 (K): N 118.602 118.602 119.005 -0.403 RESID 36 (K): HA 3.629 3.629 3.873 -0.243 RESID 36 (K): C 177.646 177.646 178.795 -1.149 RESID 36 (K): CA 61.032 61.032 59.821 1.211 RESID 36 (K): CB 32.121 32.121 32.052 0.069 RESID 36 (K): H 8.346 8.346 7.605 0.741 RESID 37 (E): N 116.535 116.535 119.246 -2.711 RESID 37 (E): HA 3.938 3.938 4.062 -0.124 RESID 37 (E): C 178.917 178.917 179.161 -0.244 RESID 37 (E): CA 59.299 59.299 59.494 -0.195 RESID 37 (E): CB 29.525 29.525 29.308 0.216 RESID 37 (E): H 7.882 7.882 7.960 -0.078 RESID 38 (T): N 115.777 115.777 117.272 -1.495 RESID 38 (T): HA 3.885 3.885 3.949 -0.064 RESID 38 (T): C 177.078 177.078 176.942 0.136 RESID 38 (T): CA 67.083 67.083 66.438 0.645 RESID 38 (T): CB 68.602 68.602 68.800 -0.198 RESID 38 (T): H 7.840 7.840 8.305 -0.465 RESID 39 (L): N 122.781 122.781 120.984 1.797 RESID 39 (L): HA 3.608 3.608 3.821 -0.213 RESID 39 (L): C 179.367 179.367 178.611 0.756 RESID 39 (L): CA 58.165 58.165 58.000 0.165 RESID 39 (L): CB 40.534 40.534 41.593 -1.058 RESID 39 (L): H 8.194 8.194 8.372 -0.178 RESID 40 (E): N 120.310 120.310 120.215 0.095 RESID 40 (E): HA 4.336 4.336 4.228 0.108 RESID 40 (E): C 177.682 177.682 179.540 -1.858 RESID 40 (E): H 8.438 8.438 8.492 -0.054 RESID 41 (N): N 118.529 118.529 117.685 0.844 RESID 41 (N): HA 4.474 4.474 4.610 -0.136 RESID 41 (N): C 176.560 176.560 176.623 -0.063 RESID 41 (N): CA 55.122 55.122 54.761 0.360 RESID 41 (N): CB 38.070 38.070 38.732 -0.662 RESID 41 (N): H 8.194 8.194 8.113 0.081 RESID 42 (S): N 114.049 114.049 114.628 -0.579 RESID 42 (S): HA 4.528 4.528 4.544 -0.016 RESID 42 (S): C 173.557 173.557 174.511 -0.954 RESID 42 (S): CA 58.546 58.546 57.623 0.923 RESID 42 (S): CB 64.011 64.011 63.425 0.586 RESID 42 (S): H 7.498 7.498 7.509 -0.011 RESID 43 (G): N 106.802 106.802 109.714 -2.912 RESID 43 (G): C 173.686 173.686 173.345 0.341 RESID 43 (G): CA 45.214 45.214 45.429 -0.215 RESID 43 (G): H 7.611 7.611 7.611 -0.000 RESID 44 (V): N 122.979 122.979 120.702 2.277 RESID 44 (V): HA 3.568 3.568 4.181 -0.613 RESID 44 (V): C 174.252 174.252 174.470 -0.218 RESID 44 (V): CA 61.475 61.475 60.565 0.910 RESID 44 (V): CB 32.304 32.304 32.821 -0.517 RESID 44 (V): H 7.590 7.590 7.949 -0.359 RESID 45 (K): N 126.342 126.342 127.614 -1.272 RESID 45 (K): HA 4.194 4.194 4.468 -0.274 RESID 45 (K): C 175.256 175.256 174.609 0.647 RESID 45 (K): CA 55.634 55.634 55.701 -0.067 RESID 45 (K): CB 32.767 32.767 33.426 -0.659 RESID 45 (K): H 7.809 7.809 8.023 -0.214 RESID 46 (V): N 128.519 128.519 125.694 2.825 RESID 46 (V): HA 5.094 5.094 4.988 0.106 RESID 46 (V): C 176.486 176.486 176.028 0.458 RESID 46 (V): CA 60.630 60.630 61.298 -0.668 RESID 46 (V): CB 30.644 30.644 32.993 -2.349 RESID 46 (V): H 8.546 8.546 8.581 -0.035 RESID 47 (T): N 122.092 122.092 120.212 1.880 RESID 47 (T): HA 4.745 4.745 4.759 -0.014 RESID 47 (T): C 173.200 173.200 174.818 -1.618 RESID 47 (T): CA 58.111 58.111 58.838 -0.727 RESID 47 (T): CB 68.945 68.945 70.961 -2.016 RESID 47 (T): H 8.209 8.209 8.041 0.168 RESID 48 (S): N 121.789 121.789 116.881 4.908 RESID 48 (S): HA 4.182 4.182 4.881 -0.699 RESID 48 (S): CA 59.922 59.922 60.447 -0.525 RESID 48 (S): CB 62.687 62.687 63.441 -0.754 RESID 48 (S): H 8.488 8.488 8.589 -0.101 RESID 49 (N): N 117.861 117.861 118.439 -0.578 RESID 49 (N): HA 4.619 4.619 4.756 -0.137 RESID 49 (N): CA 52.669 52.669 52.900 -0.231 RESID 49 (N): CB 38.134 38.134 38.977 -0.843 RESID 49 (N): H 7.971 7.971 8.054 -0.083 RESID 50 (A): N 122.951 122.951 123.530 -0.579 RESID 50 (A): HA 4.150 4.150 4.495 -0.345 RESID 50 (A): C 175.233 175.233 176.215 -0.982 RESID 50 (A): CA 50.398 50.398 50.464 -0.066 RESID 50 (A): CB 18.450 18.450 19.090 -0.640 RESID 50 (A): H 6.921 6.921 7.538 -0.617 RESID 51 (P): HA 4.028 4.028 4.089 -0.061 RESID 51 (P): CA 63.151 63.151 63.982 -0.831 RESID 51 (P): CB 31.212 31.212 31.987 -0.775 RESID 52 (Y): N 112.004 112.004 115.718 -3.714 RESID 52 (Y): HA 5.101 5.101 4.840 0.261 RESID 52 (Y): C 174.249 174.249 174.642 -0.393 RESID 52 (Y): CA 55.799 55.799 56.544 -0.745 RESID 52 (Y): CB 40.342 40.342 40.651 -0.309 RESID 52 (Y): H 6.445 6.445 7.566 -1.121 RESID 53 (H): N 118.392 118.392 120.077 -1.685 RESID 53 (H): HA 4.968 4.968 4.897 0.071 RESID 53 (H): C 173.140 173.140 174.021 -0.881 RESID 53 (H): CA 53.622 53.622 54.910 -1.288 RESID 53 (H): CB 29.736 29.736 32.399 -2.663 RESID 53 (H): H 9.062 9.062 9.009 0.053 RESID 54 (L): N 127.637 127.637 126.917 0.720 RESID 54 (L): HA 4.970 4.970 5.204 -0.234 RESID 54 (L): C 173.710 173.710 174.624 -0.914 RESID 54 (L): CA 54.094 54.094 53.041 1.053 RESID 54 (L): CB 42.933 42.933 43.684 -0.751 RESID 54 (L): H 9.400 9.400 8.542 0.858 RESID 55 (V): N 127.777 127.777 124.346 3.431 RESID 55 (V): HA 4.471 4.471 5.231 -0.760 RESID 55 (V): C 176.429 176.429 174.747 1.682 RESID 55 (V): CA 60.351 60.351 59.558 0.793 RESID 55 (V): CB 33.745 33.745 33.460 0.285 RESID 55 (V): H 9.320 9.320 8.883 0.437 RESID 56 (L): N 126.821 126.821 128.807 -1.986 RESID 56 (L): HA 4.472 4.472 5.049 -0.577 RESID 56 (L): C 175.541 175.541 177.820 -2.279 RESID 56 (L): CA 54.196 54.196 54.421 -0.225 RESID 56 (L): CB 39.330 39.330 41.362 -2.033 RESID 56 (L): H 8.955 8.955 8.955 -0.000 RESID 57 (V): N 125.958 125.958 124.339 1.619 RESID 57 (V): HA 3.651 3.651 3.996 -0.345 RESID 57 (V): C 175.937 175.937 175.785 0.152 RESID 57 (V): CA 65.134 65.134 64.768 0.366 RESID 57 (V): CB 32.593 32.593 32.121 0.472 RESID 57 (V): H 8.442 8.442 9.012 -0.570 RESID 58 (R): N 115.546 115.546 113.886 1.660 RESID 58 (R): HA 4.490 4.490 4.540 -0.050 RESID 58 (R): C 173.341 173.341 173.646 -0.305 RESID 58 (R): CA 57.178 57.178 54.925 2.253 RESID 58 (R): CB 33.209 33.209 32.148 1.061 RESID 58 (R): H 7.449 7.449 7.335 0.114 RESID 59 (E): N 125.444 125.444 122.341 3.103 RESID 59 (E): HA 4.541 4.541 5.173 -0.632 RESID 59 (E): C 174.245 174.245 174.441 -0.196 RESID 59 (E): CA 54.957 54.957 55.039 -0.082 RESID 59 (E): CB 32.329 32.329 31.714 0.615 RESID 59 (E): H 8.128 8.128 8.688 -0.560 RESID 60 (D): N 124.104 124.104 126.734 -2.630 RESID 60 (D): HA 5.012 5.012 5.059 -0.047 RESID 60 (D): C 174.654 174.654 173.973 0.681 RESID 60 (D): CA 53.142 53.142 53.361 -0.219 RESID 60 (D): CB 44.827 44.827 44.459 0.368 RESID 60 (D): H 8.773 8.773 8.679 0.094 RESID 61 (N): N 122.730 122.730 118.360 4.370 RESID 61 (N): HA 5.374 5.374 5.159 0.215 RESID 61 (N): CA 52.700 52.700 52.658 0.042 RESID 61 (N): CB 41.045 41.045 41.229 -0.184 RESID 61 (N): H 8.577 8.577 8.270 0.307 RESID 62 (Q): N 120.643 120.643 122.082 -1.439 RESID 62 (Q): HA 5.380 5.380 4.519 0.861 RESID 62 (Q): C 174.863 174.863 175.218 -0.355 RESID 62 (Q): H 8.751 8.751 8.736 0.015 RESID 63 (Q): N 122.150 122.150 117.462 4.688 RESID 63 (Q): HA 5.290 5.290 4.628 0.661 RESID 63 (Q): C 174.012 174.012 175.105 -1.093 RESID 63 (Q): CA 54.792 54.792 54.804 -0.012 RESID 63 (Q): CB 31.672 31.672 30.270 1.401 RESID 63 (Q): H 8.645 8.645 8.373 0.272 RESID 64 (R): N 122.735 122.735 126.075 -3.340 RESID 64 (R): HA 4.785 4.785 4.602 0.183 RESID 64 (R): C 174.956 174.956 173.992 0.964 RESID 64 (R): H 8.752 8.752 7.854 0.898 RESID 65 (T): N 119.873 119.873 118.119 1.754 RESID 65 (T): HA 4.380 4.380 4.298 0.082 RESID 65 (T): C 174.269 174.269 174.635 -0.366 RESID 65 (T): CA 62.358 62.358 61.997 0.361 RESID 65 (T): CB 69.224 69.224 69.116 0.108 RESID 65 (T): H 8.724 8.724 8.114 0.610 RESID 66 (V): N 124.436 124.436 121.921 2.515 RESID 66 (V): HA 3.990 3.990 4.304 -0.314 RESID 66 (V): C 175.264 175.264 175.818 -0.554 RESID 66 (V): CA 61.905 61.905 62.409 -0.504 RESID 66 (V): CB 33.196 33.196 32.817 0.379 RESID 66 (V): H 8.432 8.432 8.121 0.311 RESID 67 (S): N 115.742 115.742 117.409 -1.667 RESID 67 (S): HA 4.390 4.390 4.941 -0.551 RESID 67 (S): C 173.446 173.446 172.801 0.645 RESID 67 (S): CA 57.238 57.238 57.983 -0.745 RESID 67 (S): CB 63.944 63.944 63.587 0.357 RESID 67 (S): H 7.786 7.786 7.626 0.160 RESID 68 (Y): N 122.316 122.316 122.760 -0.444 RESID 68 (Y): HA 4.637 4.637 4.788 -0.151 RESID 68 (Y): C 176.250 176.250 174.148 2.102 RESID 68 (Y): CA 57.300 57.300 56.163 1.137 RESID 68 (Y): CB 39.203 39.203 39.016 0.187 RESID 68 (Y): H 8.319 8.319 8.453 -0.134 RESID 69 (T): N 115.073 115.073 115.464 -0.391 RESID 69 (T): HA 4.183 4.183 4.288 -0.105 RESID 69 (T): C 175.237 175.237 174.321 0.916 RESID 69 (T): CA 61.799 61.799 60.848 0.951 RESID 69 (T): CB 69.556 69.556 70.114 -0.558 RESID 69 (T): H 8.396 8.396 8.252 0.143 RESID 70 (G): N 110.945 110.945 109.538 1.407 RESID 70 (G): C 174.230 174.230 173.389 0.841 RESID 70 (G): CA 45.537 45.537 45.421 0.116 RESID 70 (G): H 8.011 8.011 8.359 -0.348 RESID 71 (S): N 114.877 114.877 120.150 -5.273 RESID 71 (S): HA 4.310 4.310 4.098 0.212 RESID 71 (S): C 174.328 174.328 173.559 0.769 RESID 71 (S): CA 57.934 57.934 59.065 -1.131 RESID 71 (S): CB 63.469 63.469 63.947 -0.478 RESID 71 (S): H 7.956 7.956 8.077 -0.121 RESID 72 (A): N 124.801 124.801 122.821 1.980 RESID 72 (A): HA 4.153 4.153 4.177 -0.024 RESID 72 (A): C 177.606 177.606 175.668 1.938 RESID 72 (A): CA 52.640 52.640 52.956 -0.316 RESID 72 (A): CB 18.699 18.699 18.499 0.200 RESID 72 (A): H 8.275 8.275 8.230 0.045 RESID 73 (R): N 117.620 117.620 118.800 -1.180 RESID 73 (R): HA 4.171 4.171 4.225 -0.054 RESID 73 (R): C 176.083 176.083 177.479 -1.396 RESID 73 (R): CA 55.869 55.869 56.059 -0.190 RESID 73 (R): CB 30.504 30.504 31.016 -0.512 RESID 73 (R): H 7.976 7.976 8.393 -0.417 RESID 74 (G): N 108.468 108.468 108.391 0.077 RESID 74 (G): C 172.603 172.603 174.180 -1.577 RESID 74 (G): H 7.846 7.846 7.922 -0.076 RESID 75 (A): N 123.096 123.096 125.663 -2.567 RESID 75 (A): HA 4.283 4.283 4.402 -0.119 RESID 75 (A): CA 51.829 51.829 53.161 -1.332 RESID 75 (A): CB 20.165 20.165 20.709 -0.544 RESID 75 (A): H 8.083 8.083 8.268 -0.185 RESID 76 (E): N 119.605 119.605 118.874 0.731 RESID 76 (E): HA 4.324 4.324 4.696 -0.372 RESID 76 (E): C 175.019 175.019 174.596 0.423 RESID 76 (E): H 7.982 7.982 7.772 0.210 RESID 77 (F): N 121.913 121.913 121.196 0.717 RESID 77 (F): HA 5.114 5.114 5.039 0.075 RESID 77 (F): C 173.621 173.621 173.781 -0.160 RESID 77 (F): CA 55.713 55.713 55.848 -0.135 RESID 77 (F): CB 42.341 42.341 41.406 0.936 RESID 77 (F): H 8.884 8.884 8.408 0.476 RESID 78 (E): N 121.292 121.292 120.699 0.593 RESID 78 (E): HA 4.945 4.945 4.314 0.631 RESID 78 (E): C 175.562 175.562 174.311 1.251 RESID 78 (E): CA 54.596 54.596 54.461 0.135 RESID 78 (E): CB 33.447 33.447 32.186 1.261 RESID 78 (E): H 9.108 9.108 8.207 0.901 RESID 79 (L): N 131.195 131.195 120.140 11.055 RESID 79 (L): HA 5.170 5.170 5.221 -0.051 RESID 79 (L): C 175.730 175.730 176.528 -0.798 RESID 79 (L): CA 53.741 53.741 53.676 0.065 RESID 79 (L): CB 43.627 43.627 45.090 -1.464 RESID 79 (L): H 9.534 9.534 8.461 1.073 RESID 80 (T): N 116.461 116.461 117.428 -0.967 RESID 80 (T): HA 5.072 5.072 4.806 0.266 RESID 80 (T): C 173.854 173.854 172.669 1.185 RESID 80 (T): CA 61.613 61.613 61.429 0.184 RESID 80 (T): CB 71.007 71.007 70.597 0.410 RESID 80 (T): H 8.533 8.533 8.263 0.270 RESID 81 (N): N 127.035 127.035 124.422 2.613 RESID 81 (N): HA 5.582 5.582 5.400 0.182 RESID 81 (N): C 173.309 173.309 173.544 -0.235 RESID 81 (N): CA 51.878 51.878 51.761 0.117 RESID 81 (N): CB 42.000 42.000 42.115 -0.116 RESID 81 (N): H 8.817 8.817 8.970 -0.153 RESID 82 (T): N 118.340 118.340 120.605 -2.265 RESID 82 (T): HA 5.222 5.222 5.039 0.183 RESID 82 (T): C 174.330 174.330 173.134 1.196 RESID 82 (T): CA 60.911 60.911 61.730 -0.819 RESID 82 (T): CB 71.607 71.607 71.027 0.580 RESID 82 (T): H 8.594 8.594 9.040 -0.446 RESID 83 (I): N 122.912 122.912 127.465 -4.553 RESID 83 (I): HA 4.900 4.900 4.777 0.123 RESID 83 (I): C 174.633 174.633 174.513 0.120 RESID 83 (I): CA 60.624 60.624 59.798 0.826 RESID 83 (I): CB 42.031 42.031 39.030 3.001 RESID 83 (I): H 8.867 8.867 8.912 -0.045 RESID 84 (N): N 126.491 126.491 126.063 0.428 RESID 84 (N): HA 5.207 5.207 4.885 0.322 RESID 84 (N): C 173.972 173.972 174.264 -0.292 RESID 84 (N): CA 52.704 52.704 53.337 -0.633 RESID 84 (N): CB 40.130 40.130 40.243 -0.113 RESID 84 (N): H 8.782 8.782 8.471 0.311 RESID 85 (Y): N 120.162 120.162 119.473 0.689 RESID 85 (Y): HA 5.731 5.731 5.674 0.057 RESID 85 (Y): C 172.303 172.303 173.582 -1.279 RESID 85 (Y): CA 55.193 55.193 55.168 0.025 RESID 85 (Y): CB 42.431 42.431 41.981 0.450 RESID 85 (Y): H 8.895 8.895 8.605 0.290 RESID 86 (E): N 118.783 118.783 120.409 -1.626 RESID 86 (E): HA 5.003 5.003 4.951 0.052 RESID 86 (E): C 175.468 175.468 174.710 0.758 RESID 86 (E): CA 53.763 53.763 54.097 -0.334 RESID 86 (E): CB 33.572 33.572 34.716 -1.144 RESID 86 (E): H 9.161 9.161 8.904 0.257 RESID 87 (I): N 119.716 119.716 124.919 -5.203 RESID 87 (I): HA 5.164 5.164 5.209 -0.045 RESID 87 (I): C 174.776 174.776 174.884 -0.108 RESID 87 (I): CA 59.359 59.359 58.221 1.138 RESID 87 (I): CB 37.917 37.917 38.031 -0.113 RESID 87 (I): H 8.490 8.490 9.181 -0.691 RESID 88 (V): N 129.762 129.762 128.244 1.518 RESID 88 (V): HA 4.742 4.742 4.845 -0.103 RESID 88 (V): C 176.193 176.193 176.124 0.069 RESID 88 (V): CA 60.898 60.898 61.145 -0.247 RESID 88 (V): CB 35.056 35.056 32.929 2.127 RESID 88 (V): H 9.662 9.662 8.766 0.896 RESID 89 (G): N 114.762 114.762 116.661 -1.899 RESID 89 (G): C 173.163 173.163 172.932 0.231 RESID 89 (G): CA 43.544 43.544 44.117 -0.573 RESID 89 (G): H 8.925 8.925 9.293 -0.368 RESID 90 (A): N 125.419 125.419 121.504 3.915 RESID 90 (A): HA 4.220 4.220 4.713 -0.493 RESID 90 (A): C 178.666 178.666 176.964 1.702 RESID 90 (A): CA 52.315 52.315 50.748 1.567 RESID 90 (A): CB 18.586 18.586 20.154 -1.568 RESID 90 (A): H 8.218 8.218 8.478 -0.260 RESID 91 (N): N 114.731 114.731 116.464 -1.733 RESID 91 (N): HA 4.171 4.171 4.380 -0.209 RESID 91 (N): C 173.716 173.716 174.210 -0.494 RESID 91 (N): CA 54.306 54.306 54.318 -0.012 RESID 91 (N): CB 36.930 36.930 36.627 0.303 RESID 91 (N): H 8.834 8.834 8.965 -0.131 RESID 92 (D): N 110.149 110.149 112.808 -2.659 RESID 92 (D): HA 3.812 3.812 4.187 -0.375 RESID 92 (D): C 175.028 175.028 175.178 -0.150 RESID 92 (D): CA 55.519 55.519 55.256 0.263 RESID 92 (D): CB 39.173 39.173 40.252 -1.079 RESID 92 (D): H 8.272 8.272 8.408 -0.136 RESID 93 (L): N 119.334 119.334 121.171 -1.837 RESID 93 (L): HA 4.171 4.171 4.512 -0.341 RESID 93 (L): C 175.940 175.940 176.006 -0.066 RESID 93 (L): CA 54.728 54.728 54.953 -0.225 RESID 93 (L): CB 42.249 42.249 43.624 -1.375 RESID 93 (L): H 7.043 7.043 7.596 -0.553 RESID 94 (V): N 125.271 125.271 124.929 0.342 RESID 94 (V): HA 3.713 3.713 4.252 -0.539 RESID 94 (V): C 175.993 175.993 175.209 0.784 RESID 94 (V): CA 64.195 64.195 63.315 0.880 RESID 94 (V): CB 31.253 31.253 32.375 -1.122 RESID 94 (V): H 8.502 8.502 8.438 0.064 RESID 95 (L): N 127.142 127.142 129.870 -2.728 RESID 95 (L): HA 4.159 4.159 4.445 -0.286 RESID 95 (L): C 177.361 177.361 176.794 0.567 RESID 95 (L): CA 55.684 55.684 55.959 -0.275 RESID 95 (L): CB 42.454 42.454 43.187 -0.733 RESID 95 (L): H 9.377 9.377 9.160 0.217 RESID 96 (M): N 112.901 112.901 115.174 -2.273 RESID 96 (M): HA 4.532 4.532 4.743 -0.211 RESID 96 (M): C 173.518 173.518 173.735 -0.217 RESID 96 (M): CA 54.981 54.981 54.938 0.043 RESID 96 (M): CB 36.740 36.740 36.077 0.664 RESID 96 (M): H 7.480 7.480 7.596 -0.116 RESID 97 (S): N 115.785 115.785 118.668 -2.883 RESID 97 (S): HA 4.844 4.844 5.081 -0.237 RESID 97 (S): C 172.748 172.748 172.999 -0.251 RESID 97 (S): CA 56.707 56.707 56.984 -0.277 RESID 97 (S): CB 64.406 64.406 65.578 -1.172 RESID 97 (S): H 8.326 8.326 8.442 -0.116 RESID 98 (N): N 122.291 122.291 119.512 2.779 RESID 98 (N): HA 4.498 4.498 4.846 -0.348 RESID 98 (N): C 172.093 172.093 171.880 0.213 RESID 98 (N): CA 52.115 52.115 52.837 -0.722 RESID 98 (N): CB 42.543 42.543 41.453 1.090 RESID 98 (N): H 8.071 8.071 8.387 -0.316 RESID 99 (Q): N 117.458 117.458 115.775 1.683 RESID 99 (Q): HA 5.498 5.498 4.721 0.777 RESID 99 (Q): C 175.264 175.264 174.662 0.602 RESID 99 (Q): CA 54.123 54.123 54.338 -0.215 RESID 99 (Q): CB 32.595 32.595 31.639 0.956 RESID 99 (Q): H 9.254 9.254 8.222 1.032 RESID 100 (V): N 116.230 116.230 116.398 -0.168 RESID 100 (V): HA 4.677 4.677 4.622 0.055 RESID 100 (V): C 173.634 173.634 174.543 -0.909 RESID 100 (V): CA 59.652 59.652 60.718 -1.065 RESID 100 (V): CB 34.169 34.169 34.913 -0.745 RESID 100 (V): H 8.727 8.727 8.696 0.031 RESID 101 (Q): N 122.155 122.155 120.736 1.419 RESID 101 (Q): HA 5.372 5.372 5.346 0.026 RESID 101 (Q): C 173.897 173.897 174.875 -0.978 RESID 101 (Q): CA 54.764 54.764 53.947 0.817 RESID 101 (Q): CB 34.185 34.185 32.340 1.845 RESID 101 (Q): H 8.600 8.600 8.260 0.340 RESID 102 (V): N 121.390 121.390 117.959 3.431 RESID 102 (V): HA 4.478 4.478 4.587 -0.109 RESID 102 (V): C 172.571 172.571 174.580 -2.009 RESID 102 (V): CA 60.239 60.239 61.047 -0.808 RESID 102 (V): CB 35.081 35.081 34.893 0.188 RESID 102 (V): H 8.599 8.599 8.288 0.311 RESID 103 (Q): N 124.059 124.059 125.067 -1.008 RESID 103 (Q): HA 5.609 5.609 4.918 0.691 RESID 103 (Q): C 174.976 174.976 175.086 -0.110 RESID 103 (Q): CA 54.219 54.219 54.769 -0.550 RESID 103 (Q): CB 33.577 33.577 30.185 3.392 RESID 103 (Q): H 8.321 8.321 8.543 -0.222 RESID 104 (K): N 123.508 123.508 125.754 -2.246 RESID 104 (K): HA 4.657 4.657 4.656 0.001 RESID 104 (K): C 174.236 174.236 174.054 0.182 RESID 104 (K): CA 54.326 54.326 54.818 -0.492 RESID 104 (K): CB 37.702 37.702 35.849 1.853 RESID 104 (K): H 8.919 8.919 8.367 0.552 RESID 105 (V): N 121.315 121.315 124.181 -2.866 RESID 105 (V): HA 5.112 5.112 4.042 1.070 RESID 105 (V): C 175.505 175.505 174.478 1.027 RESID 105 (V): CA 60.630 60.630 60.772 -0.142 RESID 105 (V): CB 33.812 33.812 33.860 -0.048 RESID 105 (V): H 8.260 8.260 8.505 -0.245 RESID 106 (Y): N 126.079 126.079 129.348 -3.269 RESID 106 (Y): HA 4.810 4.810 4.629 0.181 RESID 106 (Y): C 172.305 172.305 174.910 -2.605 RESID 106 (Y): CA 56.004 56.004 55.368 0.636 RESID 106 (Y): CB 41.395 41.395 38.133 3.262 RESID 106 (Y): H 9.063 9.063 7.862 1.201 RESID 107 (V): N 122.345 122.345 123.545 -1.200 RESID 107 (V): HA 4.317 4.317 4.320 -0.003 RESID 107 (V): H 8.061 8.061 8.257 -0.196 RESID 108 (H): N 126.177 126.177 127.150 -0.973 RESID 108 (H): HA 4.519 4.519 4.859 -0.340 RESID 108 (H): C 173.558 173.558 173.335 0.223 RESID 108 (H): CA 55.670 55.670 55.266 0.404 RESID 108 (H): CB 31.110 31.110 32.223 -1.113 RESID 108 (H): H 8.704 8.704 8.143 0.561 RESID 109 (D): N 126.532 126.532 121.600 4.932 RESID 109 (D): HA 4.477 4.477 5.030 -0.553 RESID 109 (D): C 176.580 176.580 176.327 0.253 RESID 109 (D): CA 52.732 52.732 53.608 -0.876 RESID 109 (D): CB 41.649 41.649 40.777 0.872 RESID 109 (D): H 8.189 8.189 8.379 -0.190 RESID 110 (E): N 123.526 123.526 121.304 2.222 RESID 110 (E): HA 3.909 3.909 4.131 -0.222 RESID 110 (E): C 176.637 176.637 176.833 -0.196 RESID 110 (E): CA 57.604 57.604 57.803 -0.199 RESID 110 (E): CB 29.328 29.328 29.335 -0.007 RESID 110 (E): H 8.583 8.583 8.508 0.075 RESID 111 (N): N 116.052 116.052 114.288 1.764 RESID 111 (N): HA 4.560 4.560 4.759 -0.199 RESID 111 (N): C 174.960 174.960 174.237 0.723 RESID 111 (N): CA 53.556 53.556 52.802 0.754 RESID 111 (N): CB 38.658 38.658 39.007 -0.349 RESID 111 (N): H 8.381 8.381 8.124 0.257 RESID 112 (N): N 118.383 118.383 119.438 -1.055 RESID 112 (N): HA 4.599 4.599 4.835 -0.236 RESID 112 (N): C 175.021 175.021 174.872 0.149 RESID 112 (N): CA 52.453 52.453 52.713 -0.260 RESID 112 (N): CB 38.144 38.144 37.285 0.859 RESID 112 (N): H 7.698 7.698 8.562 -0.864 RESID 113 (L): N 123.168 123.168 123.044 0.124 RESID 113 (L): HA 4.059 4.059 4.356 -0.296 RESID 113 (L): C 178.231 178.231 177.793 0.438 RESID 113 (L): CA 56.547 56.547 57.364 -0.817 RESID 113 (L): CB 41.602 41.602 42.433 -0.831 RESID 113 (L): H 8.318 8.318 7.694 0.624 RESID 114 (I): N 118.587 118.587 115.695 2.892 RESID 114 (I): HA 3.987 3.987 4.250 -0.263 RESID 114 (I): C 177.277 177.277 177.841 -0.564 RESID 114 (I): CA 61.888 61.888 61.571 0.317 RESID 114 (I): CB 38.014 38.014 38.732 -0.718 RESID 114 (I): H 7.903 7.903 8.064 -0.161 RESID 115 (G): N 110.527 110.527 108.382 2.145 RESID 115 (G): C 175.309 175.309 175.710 -0.401 RESID 115 (G): CA 45.748 45.748 47.339 -1.591 RESID 115 (G): H 8.091 8.091 8.701 -0.610 RESID 116 (S): N 116.817 116.817 115.757 1.060 RESID 116 (S): HA 4.274 4.274 4.197 0.077 RESID 116 (S): C 175.338 175.338 176.241 -0.903 RESID 116 (S): CA 60.457 60.457 61.059 -0.602 RESID 116 (S): CB 63.087 63.087 63.052 0.035 RESID 116 (S): H 8.274 8.274 8.251 0.023 RESID 117 (D): N 121.707 121.707 121.392 0.315 RESID 117 (D): HA 4.353 4.353 4.625 -0.272 RESID 117 (D): C 178.565 178.565 177.813 0.752 RESID 117 (D): CA 56.480 56.480 56.588 -0.108 RESID 117 (D): CB 40.113 40.113 40.961 -0.848 RESID 117 (D): H 8.478 8.478 7.799 0.679 RESID 118 (Q): N 120.557 120.557 116.936 3.621 RESID 118 (Q): HA 4.009 4.009 4.285 -0.276 RESID 118 (Q): C 176.125 176.125 178.102 -1.977 RESID 118 (Q): CA 58.435 58.435 57.777 0.658 RESID 118 (Q): CB 28.016 28.016 29.173 -1.157 RESID 118 (Q): H 8.000 8.000 7.521 0.479 RESID 119 (E): N 121.093 121.093 121.164 -0.071 RESID 119 (E): HA 3.887 3.887 4.163 -0.276 RESID 119 (E): C 178.526 178.526 178.197 0.329 RESID 119 (E): CA 59.168 59.168 58.245 0.923 RESID 119 (E): CB 29.598 29.598 29.700 -0.102 RESID 119 (E): H 8.154 8.154 8.069 0.085 RESID 120 (A): N 121.017 121.017 121.957 -0.940 RESID 120 (A): HA 3.588 3.588 4.012 -0.424 RESID 120 (A): C 179.194 179.194 178.935 0.259 RESID 120 (A): CA 54.712 54.712 54.941 -0.229 RESID 120 (A): CB 17.532 17.532 18.189 -0.657 RESID 120 (A): H 8.022 8.022 7.795 0.227 RESID 121 (A): N 119.511 119.511 119.715 -0.204 RESID 121 (A): HA 3.849 3.849 4.030 -0.181 RESID 121 (A): C 176.545 176.545 179.945 -3.400 RESID 121 (A): CA 54.999 54.999 54.623 0.376 RESID 121 (A): CB 17.817 17.817 18.309 -0.492 RESID 121 (A): H 7.716 7.716 7.880 -0.164 RESID 122 (Q): N 119.148 119.148 118.588 0.560 RESID 122 (Q): HA 3.973 3.973 4.005 -0.032 RESID 122 (Q): CA 58.553 58.553 58.559 -0.006 RESID 122 (Q): CB 27.701 27.701 28.601 -0.900 RESID 122 (Q): H 7.938 7.938 8.189 -0.251 RESID 123 (L): N 121.146 121.146 119.320 1.826 RESID 123 (L): HA 3.956 3.956 3.941 0.015 RESID 123 (L): C 179.344 179.344 178.827 0.517 RESID 123 (L): CA 57.763 57.763 57.100 0.663 RESID 123 (L): CB 41.695 41.695 39.974 1.721 RESID 123 (L): H 7.900 7.900 7.335 0.565 RESID 124 (R): N 117.698 117.698 118.985 -1.287 RESID 124 (R): HA 3.876 3.876 3.970 -0.094 RESID 124 (R): C 179.699 179.699 179.259 0.440 RESID 124 (R): CA 59.587 59.587 59.466 0.121 RESID 124 (R): CB 29.571 29.571 29.853 -0.282 RESID 124 (R): H 8.194 8.194 7.611 0.583 RESID 125 (S): N 115.296 115.296 115.045 0.251 RESID 125 (S): HA 4.055 4.055 4.145 -0.090 RESID 125 (S): C 179.710 179.710 176.841 2.869 RESID 125 (S): CA 59.360 59.360 61.833 -2.473 RESID 125 (S): CB 62.382 62.382 62.833 -0.451 RESID 125 (S): H 7.784 7.784 8.003 -0.219 RESID 126 (E): N 123.239 123.239 122.518 0.721 RESID 126 (E): HA 3.890 3.890 4.061 -0.171 RESID 126 (E): H 7.961 7.961 7.556 0.405 RESID 127 (M): N 118.440 118.440 119.726 -1.286 RESID 127 (M): HA 3.891 3.891 4.465 -0.574 RESID 127 (M): H 8.409 8.409 8.460 -0.051 RESID 129 (R): N 118.026 118.026 117.627 0.399 RESID 129 (R): HA 3.848 3.848 4.150 -0.302 RESID 129 (R): H 7.579 7.579 8.159 -0.580 RESID 130 (D): N 120.072 120.072 121.233 -1.161 RESID 130 (D): HA 4.262 4.262 4.371 -0.109 RESID 130 (D): CA 57.362 57.362 57.777 -0.415 RESID 130 (D): CB 41.111 41.111 40.753 0.358 RESID 130 (D): H 7.946 7.946 7.867 0.079 RESID 131 (L): N 120.408 120.408 119.414 0.994 RESID 131 (L): HA 3.839 3.839 3.986 -0.147 RESID 131 (L): H 8.212 8.212 7.458 0.754 RESID 132 (I): N 118.499 118.499 117.770 0.729 RESID 132 (I): HA 3.440 3.440 3.682 -0.242 RESID 132 (I): CA 64.309 64.309 63.690 0.619 RESID 132 (I): CB 36.324 36.324 36.438 -0.113 RESID 132 (I): H 8.183 8.183 7.616 0.567 RESID 133 (Q): N 121.151 121.151 119.039 2.112 RESID 133 (Q): HA 3.900 3.900 3.960 -0.060 RESID 133 (Q): CA 59.285 59.285 59.106 0.179 RESID 133 (Q): CB 27.720 27.720 28.168 -0.448 RESID 133 (Q): H 8.224 8.224 7.860 0.364 RESID 134 (Q): N 118.656 118.656 116.723 1.933 RESID 134 (Q): HA 3.898 3.898 4.171 -0.273 RESID 134 (Q): CA 59.616 59.616 57.064 2.552 RESID 134 (Q): CB 29.344 29.344 28.556 0.788 RESID 134 (Q): H 8.377 8.377 7.665 0.712 RESID 135 (L): N 120.442 120.442 121.140 -0.698 RESID 135 (L): HA 3.623 3.623 3.996 -0.373 RESID 135 (L): C 178.231 178.231 178.864 -0.633 RESID 135 (L): CA 58.204 58.204 57.629 0.575 RESID 135 (L): CB 41.891 41.891 42.084 -0.193 RESID 135 (L): H 8.327 8.327 8.130 0.197 RESID 136 (S): N 113.641 113.641 115.462 -1.821 RESID 136 (S): HA 3.840 3.840 4.021 -0.181 RESID 136 (S): CA 62.681 62.681 61.493 1.188 RESID 136 (S): CB 62.853 62.853 62.759 0.094 RESID 136 (S): H 8.411 8.411 8.333 0.078 RESID 137 (M): N 118.314 118.314 119.507 -1.193 RESID 137 (M): HA 3.962 3.962 4.079 -0.117 RESID 137 (M): C 179.626 179.626 178.293 1.333 RESID 137 (M): CA 58.585 58.585 58.719 -0.134 RESID 137 (M): CB 32.167 32.167 32.222 -0.055 RESID 137 (M): H 8.069 8.069 7.580 0.489 RESID 138 (R): N 118.991 118.991 117.673 1.318 RESID 138 (R): HA 3.946 3.946 4.105 -0.159 RESID 138 (R): C 179.878 179.878 178.717 1.161 RESID 138 (R): CA 58.280 58.280 57.858 0.422 RESID 138 (R): CB 28.946 28.946 29.130 -0.184 RESID 138 (R): H 7.798 7.798 7.685 0.113 RESID 139 (L): N 118.356 118.356 118.831 -0.475 RESID 139 (L): HA 3.910 3.910 4.135 -0.225 RESID 139 (L): C 178.953 178.953 179.300 -0.347 RESID 139 (L): CA 56.982 56.982 57.115 -0.133 RESID 139 (L): CB 41.620 41.620 40.632 0.988 RESID 139 (L): H 7.844 7.844 7.685 0.159 RESID 140 (Q): N 118.057 118.057 117.880 0.177 RESID 140 (Q): HA 3.336 3.336 4.100 -0.764 RESID 140 (Q): C 175.613 175.613 176.293 -0.680 RESID 140 (Q): CA 58.180 58.180 58.066 0.114 RESID 140 (Q): CB 28.471 28.471 28.678 -0.207 RESID 140 (Q): H 7.957 7.957 7.473 0.484 RESID 141 (A): N 116.954 116.954 121.439 -4.485 RESID 141 (A): HA 4.142 4.142 4.487 -0.345 RESID 141 (A): C 177.784 177.784 176.816 0.968 RESID 141 (A): CA 51.959 51.959 51.282 0.677 RESID 141 (A): CB 19.007 19.007 19.122 -0.115 RESID 141 (A): H 6.866 6.866 7.371 -0.505 RESID 142 (L): N 117.770 117.770 120.388 -2.618 RESID 142 (L): HA 4.513 4.513 4.650 -0.137 RESID 142 (L): C 176.673 176.673 175.979 0.694 RESID 142 (L): CA 54.505 54.505 53.701 0.804 RESID 142 (L): CB 43.211 43.211 44.799 -1.588 RESID 142 (L): H 6.987 6.987 7.291 -0.304 RESID 143 (T): N 109.535 109.535 112.786 -3.251 RESID 143 (T): HA 4.781 4.781 4.878 -0.097 RESID 143 (T): C 173.488 173.488 173.632 -0.144 RESID 143 (T): CA 57.731 57.731 58.555 -0.824 RESID 143 (T): CB 69.561 69.561 70.000 -0.439 RESID 143 (T): H 7.460 7.460 8.067 -0.607 RESID 144 (P): HA 3.980 3.980 3.951 0.029 RESID 144 (P): CA 65.546 65.546 65.395 0.151 RESID 144 (P): CB 31.597 31.597 31.554 0.043 RESID 145 (A): N 117.211 117.211 120.537 -3.326 RESID 145 (A): HA 4.056 4.056 4.055 0.001 RESID 145 (A): CA 55.023 55.023 55.279 -0.256 RESID 145 (A): CB 18.087 18.087 18.222 -0.135 RESID 145 (A): H 7.993 7.993 8.400 -0.407 RESID 146 (Q): N 118.478 118.478 118.207 0.271 RESID 146 (Q): HA 3.963 3.963 4.320 -0.357 RESID 146 (Q): C 179.928 179.928 178.948 0.980 RESID 146 (Q): CA 58.349 58.349 58.538 -0.189 RESID 146 (Q): CB 28.591 28.591 28.700 -0.109 RESID 146 (Q): H 7.718 7.718 7.627 0.091 RESID 147 (L): N 121.575 121.575 120.228 1.347 RESID 147 (L): HA 3.808 3.808 3.959 -0.151 RESID 147 (L): C 178.060 178.060 178.771 -0.711 RESID 147 (L): CA 57.753 57.753 57.392 0.361 RESID 147 (L): CB 40.179 40.179 41.499 -1.320 RESID 147 (L): H 7.731 7.731 7.375 0.356 RESID 148 (D): N 120.271 120.271 119.762 0.509 RESID 148 (D): HA 4.438 4.438 4.380 0.058 RESID 148 (D): C 179.343 179.343 178.224 1.119 RESID 148 (D): CA 57.107 57.107 58.165 -1.058 RESID 148 (D): CB 40.248 40.248 41.079 -0.831 RESID 148 (D): H 8.679 8.679 8.683 -0.004 RESID 149 (E): N 120.247 120.247 118.506 1.741 RESID 149 (E): HA 4.112 4.112 4.040 0.072 RESID 149 (E): C 178.408 178.408 178.689 -0.281 RESID 149 (E): CA 58.770 58.770 59.063 -0.293 RESID 149 (E): CB 28.795 28.795 29.248 -0.454 RESID 149 (E): H 7.736 7.736 8.426 -0.690 RESID 150 (A): N 121.954 121.954 122.355 -0.401 RESID 150 (A): HA 4.140 4.140 3.969 0.171 RESID 150 (A): C 180.839 180.839 179.736 1.103 RESID 150 (A): CA 54.787 54.787 55.122 -0.335 RESID 150 (A): CB 17.769 17.769 18.347 -0.578 RESID 150 (A): H 7.992 7.992 7.607 0.385 RESID 151 (Q): N 121.355 121.355 119.206 2.149 RESID 151 (Q): HA 3.823 3.823 3.988 -0.165 RESID 151 (Q): C 177.510 177.510 178.241 -0.731 RESID 151 (Q): CA 59.430 59.430 58.992 0.438 RESID 151 (Q): CB 27.940 27.940 28.531 -0.591 RESID 151 (Q): H 8.782 8.782 8.123 0.659 RESID 152 (R): N 119.576 119.576 119.216 0.360 RESID 152 (R): HA 4.020 4.020 3.882 0.138 RESID 152 (R): C 180.673 180.673 179.032 1.641 RESID 152 (R): CA 59.722 59.722 59.988 -0.266 RESID 152 (R): CB 30.129 30.129 30.024 0.105 RESID 152 (R): H 8.014 8.014 7.933 0.081 RESID 153 (Q): N 118.474 118.474 117.881 0.593 RESID 153 (Q): HA 4.013 4.013 4.096 -0.083 RESID 153 (Q): C 178.810 178.810 178.273 0.537 RESID 153 (Q): CA 58.647 58.647 58.518 0.129 RESID 153 (Q): CB 27.841 27.841 28.192 -0.351 RESID 153 (Q): H 8.281 8.281 8.200 0.081 RESID 154 (A): N 123.366 123.366 123.506 -0.140 RESID 154 (A): HA 4.148 4.148 4.002 0.146 RESID 154 (A): C 181.219 181.219 179.759 1.460 RESID 154 (A): CA 54.938 54.938 55.110 -0.172 RESID 154 (A): CB 18.474 18.474 17.957 0.517 RESID 154 (A): H 8.379 8.379 8.041 0.338 RESID 155 (E): N 119.814 119.814 118.869 0.945 RESID 155 (E): HA 3.852 3.852 3.942 -0.090 RESID 155 (E): C 181.624 181.624 179.083 2.541 RESID 155 (E): CA 59.224 59.224 59.365 -0.141 RESID 155 (E): CB 29.183 29.183 29.634 -0.451 RESID 155 (E): H 8.593 8.593 8.356 0.237 RESID 156 (A): N 121.979 121.979 122.335 -0.356 RESID 156 (A): HA 4.066 4.066 4.061 0.005 RESID 156 (A): C 180.926 180.926 179.566 1.360 RESID 156 (A): CA 54.703 54.703 55.264 -0.561 RESID 156 (A): CB 17.610 17.610 18.308 -0.698 RESID 156 (A): H 7.786 7.786 7.987 -0.201 RESID 157 (K): N 119.944 119.944 119.212 0.732 RESID 157 (K): HA 4.010 4.010 3.961 0.049 RESID 157 (K): C 178.564 178.564 178.894 -0.330 RESID 157 (K): CA 58.684 58.684 59.444 -0.760 RESID 157 (K): CB 31.471 31.471 32.486 -1.016 RESID 157 (K): H 7.907 7.907 8.042 -0.135 RESID 158 (A): N 121.041 121.041 121.617 -0.576 RESID 158 (A): HA 4.091 4.091 4.094 -0.003 RESID 158 (A): CA 54.712 54.712 55.158 -0.446 RESID 158 (A): CB 17.795 17.795 18.384 -0.589 RESID 158 (A): H 7.849 7.849 8.480 -0.631 RESID 159 (K): N 118.733 118.733 119.221 -0.488 RESID 159 (K): HA 4.006 4.006 4.112 -0.106 RESID 159 (K): CA 58.720 58.720 58.738 -0.018 RESID 159 (K): CB 32.568 32.568 32.558 0.010 RESID 159 (K): H 7.886 7.886 7.752 0.134 RESID 160 (A): N 121.395 121.395 122.247 -0.852 RESID 160 (A): HA 4.103 4.103 4.044 0.059 RESID 160 (A): CA 54.342 54.342 55.100 -0.758 RESID 160 (A): CB 17.929 17.929 18.248 -0.319 RESID 160 (A): H 7.723 7.723 8.295 -0.572 RESID 161 (E): N 118.001 118.001 118.447 -0.446 RESID 161 (E): HA 3.996 3.996 3.983 0.013 RESID 161 (E): CA 58.087 58.087 59.049 -0.962 RESID 161 (E): CB 29.453 29.453 29.549 -0.096 RESID 161 (E): H 8.066 8.066 8.059 0.007 RESID 162 (A): N 121.483 121.483 121.375 0.108 RESID 162 (A): HA 4.103 4.103 4.152 -0.049 RESID 162 (A): C 180.513 180.513 179.433 1.080 RESID 162 (A): CA 53.743 53.743 54.630 -0.887 RESID 162 (A): CB 18.250 18.250 18.442 -0.192 RESID 162 (A): H 7.719 7.719 7.482 0.237 RESID 163 (E): N 117.589 117.589 116.350 1.239 RESID 163 (E): HA 4.027 4.027 4.168 -0.141 RESID 163 (E): C 174.054 174.054 177.568 -3.514 RESID 163 (E): CA 57.185 57.185 57.789 -0.604 RESID 163 (E): CB 29.586 29.586 30.097 -0.511 RESID 163 (E): H 7.889 7.889 8.003 -0.114 RESID 164 (A): N 121.791 121.791 121.393 0.398 RESID 164 (A): HA 4.162 4.162 4.223 -0.061 RESID 164 (A): C 176.384 176.384 178.126 -1.742 RESID 164 (A): CA 52.656 52.656 53.481 -0.825 RESID 164 (A): CB 18.655 18.655 19.303 -0.648 RESID 164 (A): H 7.586 7.586 7.713 -0.127 RESID 165 (L): N 119.834 119.834 117.211 2.623 RESID 165 (L): HA 4.221 4.221 4.371 -0.150 RESID 165 (L): C 179.010 179.010 175.931 3.079 RESID 165 (L): CA 54.951 54.951 54.786 0.165 RESID 165 (L): CB 41.906 41.906 42.254 -0.348 RESID 165 (L): H 7.675 7.675 7.344 0.331 N HA C CA CB H RESID 3 (S): -4.415 -0.458 ----- 0.522 -1.150 -0.288 RESID 4 (G): 0.507 ----- 0.517 0.045 ----- -0.160 RESID 5 (F): 2.326 -0.434 0.521 0.783 0.157 0.340 RESID 6 (Q): 1.353 -0.248 0.244 -0.020 0.070 -0.314 RESID 7 (L): 1.814 -0.027 0.449 -0.146 0.171 -0.160 RESID 8 (R): -3.470 -0.355 0.496 0.277 2.292 -0.367 RESID 9 (G): -2.274 ----- 1.427 0.469 ----- 0.083 RESID 10 (L): -2.665 -0.666 1.636 -0.075 -0.053 -0.254 RESID 11 (G): -4.213 ----- 0.575 0.261 ----- -0.105 RESID 12 (D): -0.454 -0.379 0.561 0.203 -0.612 0.093 RESID 13 (A): -2.294 -0.266 1.824 0.855 -2.030 -0.132 RESID 14 (Q): -0.605 -0.381 1.082 0.353 -0.152 0.020 RESID 15 (F): 0.974 -0.337 -0.555 0.461 -0.467 0.058 RESID 16 (A): -0.372 -0.058 1.247 -0.813 0.557 -0.244 RESID 17 (L): -0.123 -0.269 -1.481 0.004 0.750 -0.227 RESID 18 (K): -0.446 -0.181 1.326 -0.020 -0.901 -0.286 RESID 19 (E): -1.264 -0.111 0.102 -0.779 -0.307 0.032 RESID 20 (I): -3.631 -0.479 -2.147 0.122 -0.851 0.156 RESID 21 (D): -3.231 -0.439 0.441 -0.505 -0.772 -0.670 RESID 22 (V): -2.616 0.579 -1.149 -1.359 2.173 -0.987 RESID 23 (S): -2.497 -0.376 1.547 0.667 -1.037 -0.284 RESID 24 (A): ----- -0.035 ----- 0.317 1.660 -0.124 RESID 25 (R): -5.198 -0.268 ----- ----- ----- -0.869 RESID 27 (A): ----- 0.029 ----- -0.870 1.322 -0.654 RESID 28 (Y): 5.704 -0.178 ----- -0.778 -1.031 0.282 RESID 29 (G): 13.612 ----- ----- -5.208 ----- -0.453 RESID 30 (P): ----- -0.096 ----- -0.218 -0.510 ----- RESID 31 (T): 2.258 -0.383 ----- -0.082 -1.428 -0.660 RESID 32 (V): ----- -0.631 ----- 1.094 -0.518 ----- RESID 33 (R): -0.544 ----- ----- ----- ----- 0.427 RESID 35 (L): 2.520 0.006 ----- -0.727 0.077 -0.028 RESID 36 (K): -0.403 -0.243 -1.149 1.211 0.069 0.741 RESID 37 (E): -2.711 -0.124 -0.244 -0.195 0.216 -0.078 RESID 38 (T): -1.495 -0.064 0.136 0.645 -0.198 -0.465 RESID 39 (L): 1.797 -0.213 0.756 0.165 -1.058 -0.178 RESID 40 (E): 0.095 0.108 -1.858 ----- ----- -0.054 RESID 41 (N): 0.844 -0.136 -0.063 0.360 -0.662 0.081 RESID 42 (S): -0.579 -0.016 -0.954 0.923 0.586 -0.011 RESID 43 (G): -2.912 ----- 0.341 -0.215 ----- -0.000 RESID 44 (V): 2.277 -0.613 -0.218 0.910 -0.517 -0.359 RESID 45 (K): -1.272 -0.274 0.647 -0.067 -0.659 -0.214 RESID 46 (V): 2.825 0.106 0.458 -0.668 -2.349 -0.035 RESID 47 (T): 1.880 -0.014 -1.618 -0.727 -2.016 0.168 RESID 48 (S): 4.908 -0.699 ----- -0.525 -0.754 -0.101 RESID 49 (N): -0.578 -0.137 ----- -0.231 -0.843 -0.083 RESID 50 (A): -0.579 -0.345 -0.982 -0.066 -0.640 -0.617 RESID 51 (P): ----- -0.061 ----- -0.831 -0.775 ----- RESID 52 (Y): -3.714 0.261 -0.393 -0.745 -0.309 -1.121 RESID 53 (H): -1.685 0.071 -0.881 -1.288 -2.663 0.053 RESID 54 (L): 0.720 -0.234 -0.914 1.053 -0.751 0.858 RESID 55 (V): 3.431 -0.760 1.682 0.793 0.285 0.437 RESID 56 (L): -1.986 -0.577 -2.279 -0.225 -2.033 -0.000 RESID 57 (V): 1.619 -0.345 0.152 0.366 0.472 -0.570 RESID 58 (R): 1.660 -0.050 -0.305 2.253 1.061 0.114 RESID 59 (E): 3.103 -0.632 -0.196 -0.082 0.615 -0.560 RESID 60 (D): -2.630 -0.047 0.681 -0.219 0.368 0.094 RESID 61 (N): 4.370 0.215 ----- 0.042 -0.184 0.307 RESID 62 (Q): -1.439 0.861 -0.355 ----- ----- 0.015 RESID 63 (Q): 4.688 0.661 -1.093 -0.012 1.401 0.272 RESID 64 (R): -3.340 0.183 0.964 ----- ----- 0.898 RESID 65 (T): 1.754 0.082 -0.366 0.361 0.108 0.610 RESID 66 (V): 2.515 -0.314 -0.554 -0.504 0.379 0.311 RESID 67 (S): -1.667 -0.551 0.645 -0.745 0.357 0.160 RESID 68 (Y): -0.444 -0.151 2.102 1.137 0.187 -0.134 RESID 69 (T): -0.391 -0.105 0.916 0.951 -0.558 0.143 RESID 70 (G): 1.407 ----- 0.841 0.116 ----- -0.348 RESID 71 (S): -5.273 0.212 0.769 -1.131 -0.478 -0.121 RESID 72 (A): 1.980 -0.024 1.938 -0.316 0.200 0.045 RESID 73 (R): -1.180 -0.054 -1.396 -0.190 -0.512 -0.417 RESID 74 (G): 0.077 ----- -1.577 ----- ----- -0.076 RESID 75 (A): -2.567 -0.119 ----- -1.332 -0.544 -0.185 RESID 76 (E): 0.731 -0.372 0.423 ----- ----- 0.210 RESID 77 (F): 0.717 0.075 -0.160 -0.135 0.936 0.476 RESID 78 (E): 0.593 0.631 1.251 0.135 1.261 0.901 RESID 79 (L): 11.055 -0.051 -0.798 0.065 -1.464 1.073 RESID 80 (T): -0.967 0.266 1.185 0.184 0.410 0.270 RESID 81 (N): 2.613 0.182 -0.235 0.117 -0.116 -0.153 RESID 82 (T): -2.265 0.183 1.196 -0.819 0.580 -0.446 RESID 83 (I): -4.553 0.123 0.120 0.826 3.001 -0.045 RESID 84 (N): 0.428 0.322 -0.292 -0.633 -0.113 0.311 RESID 85 (Y): 0.689 0.057 -1.279 0.025 0.450 0.290 RESID 86 (E): -1.626 0.052 0.758 -0.334 -1.144 0.257 RESID 87 (I): -5.203 -0.045 -0.108 1.138 -0.113 -0.691 RESID 88 (V): 1.518 -0.103 0.069 -0.247 2.127 0.896 RESID 89 (G): -1.899 ----- 0.231 -0.573 ----- -0.368 RESID 90 (A): 3.915 -0.493 1.702 1.567 -1.568 -0.260 RESID 91 (N): -1.733 -0.209 -0.494 -0.012 0.303 -0.131 RESID 92 (D): -2.659 -0.375 -0.150 0.263 -1.079 -0.136 RESID 93 (L): -1.837 -0.341 -0.066 -0.225 -1.375 -0.553 RESID 94 (V): 0.342 -0.539 0.784 0.880 -1.122 0.064 RESID 95 (L): -2.728 -0.286 0.567 -0.275 -0.733 0.217 RESID 96 (M): -2.273 -0.211 -0.217 0.043 0.664 -0.116 RESID 97 (S): -2.883 -0.237 -0.251 -0.277 -1.172 -0.116 RESID 98 (N): 2.779 -0.348 0.213 -0.722 1.090 -0.316 RESID 99 (Q): 1.683 0.777 0.602 -0.215 0.956 1.032 RESID 100 (V): -0.168 0.055 -0.909 -1.065 -0.745 0.031 RESID 101 (Q): 1.419 0.026 -0.978 0.817 1.845 0.340 RESID 102 (V): 3.431 -0.109 -2.009 -0.808 0.188 0.311 RESID 103 (Q): -1.008 0.691 -0.110 -0.550 3.392 -0.222 RESID 104 (K): -2.246 0.001 0.182 -0.492 1.853 0.552 RESID 105 (V): -2.866 1.070 1.027 -0.142 -0.048 -0.245 RESID 106 (Y): -3.269 0.181 -2.605 0.636 3.262 1.201 RESID 107 (V): -1.200 -0.003 ----- ----- ----- -0.196 RESID 108 (H): -0.973 -0.340 0.223 0.404 -1.113 0.561 RESID 109 (D): 4.932 -0.553 0.253 -0.876 0.872 -0.190 RESID 110 (E): 2.222 -0.222 -0.196 -0.199 -0.007 0.075 RESID 111 (N): 1.764 -0.199 0.723 0.754 -0.349 0.257 RESID 112 (N): -1.055 -0.236 0.149 -0.260 0.859 -0.864 RESID 113 (L): 0.124 -0.296 0.438 -0.817 -0.831 0.624 RESID 114 (I): 2.892 -0.263 -0.564 0.317 -0.718 -0.161 RESID 115 (G): 2.145 ----- -0.401 -1.591 ----- -0.610 RESID 116 (S): 1.060 0.077 -0.903 -0.602 0.035 0.023 RESID 117 (D): 0.315 -0.272 0.752 -0.108 -0.848 0.679 RESID 118 (Q): 3.621 -0.276 -1.977 0.658 -1.157 0.479 RESID 119 (E): -0.071 -0.276 0.329 0.923 -0.102 0.085 RESID 120 (A): -0.940 -0.424 0.259 -0.229 -0.657 0.227 RESID 121 (A): -0.204 -0.181 -3.400 0.376 -0.492 -0.164 RESID 122 (Q): 0.560 -0.032 ----- -0.006 -0.900 -0.251 RESID 123 (L): 1.826 0.015 0.517 0.663 1.721 0.565 RESID 124 (R): -1.287 -0.094 0.440 0.121 -0.282 0.583 RESID 125 (S): 0.251 -0.090 2.869 -2.473 -0.451 -0.219 RESID 126 (E): 0.721 -0.171 ----- ----- ----- 0.405 RESID 127 (M): -1.286 -0.574 ----- ----- ----- -0.051 RESID 129 (R): 0.399 -0.302 ----- ----- ----- -0.580 RESID 130 (D): -1.161 -0.109 ----- -0.415 0.358 0.079 RESID 131 (L): 0.994 -0.147 ----- ----- ----- 0.754 RESID 132 (I): 0.729 -0.242 ----- 0.619 -0.113 0.567 RESID 133 (Q): 2.112 -0.060 ----- 0.179 -0.448 0.364 RESID 134 (Q): 1.933 -0.273 ----- 2.552 0.788 0.712 RESID 135 (L): -0.698 -0.373 -0.633 0.575 -0.193 0.197 RESID 136 (S): -1.821 -0.181 ----- 1.188 0.094 0.078 RESID 137 (M): -1.193 -0.117 1.333 -0.134 -0.055 0.489 RESID 138 (R): 1.318 -0.159 1.161 0.422 -0.184 0.113 RESID 139 (L): -0.475 -0.225 -0.347 -0.133 0.988 0.159 RESID 140 (Q): 0.177 -0.764 -0.680 0.114 -0.207 0.484 RESID 141 (A): -4.485 -0.345 0.968 0.677 -0.115 -0.505 RESID 142 (L): -2.618 -0.137 0.694 0.804 -1.588 -0.304 RESID 143 (T): -3.251 -0.097 -0.144 -0.824 -0.439 -0.607 RESID 144 (P): ----- 0.029 ----- 0.151 0.043 ----- RESID 145 (A): -3.326 0.001 ----- -0.256 -0.135 -0.407 RESID 146 (Q): 0.271 -0.357 0.980 -0.189 -0.109 0.091 RESID 147 (L): 1.347 -0.151 -0.711 0.361 -1.320 0.356 RESID 148 (D): 0.509 0.058 1.119 -1.058 -0.831 -0.004 RESID 149 (E): 1.741 0.072 -0.281 -0.293 -0.454 -0.690 RESID 150 (A): -0.401 0.171 1.103 -0.335 -0.578 0.385 RESID 151 (Q): 2.149 -0.165 -0.731 0.438 -0.591 0.659 RESID 152 (R): 0.360 0.138 1.641 -0.266 0.105 0.081 RESID 153 (Q): 0.593 -0.083 0.537 0.129 -0.351 0.081 RESID 154 (A): -0.140 0.146 1.460 -0.172 0.517 0.338 RESID 155 (E): 0.945 -0.090 2.541 -0.141 -0.451 0.237 RESID 156 (A): -0.356 0.005 1.360 -0.561 -0.698 -0.201 RESID 157 (K): 0.732 0.049 -0.330 -0.760 -1.016 -0.135 RESID 158 (A): -0.576 -0.003 ----- -0.446 -0.589 -0.631 RESID 159 (K): -0.488 -0.106 ----- -0.018 0.010 0.134 RESID 160 (A): -0.852 0.059 ----- -0.758 -0.319 -0.572 RESID 161 (E): -0.446 0.013 ----- -0.962 -0.096 0.007 RESID 162 (A): 0.108 -0.049 1.080 -0.887 -0.192 0.237 RESID 163 (E): 1.239 -0.141 -3.514 -0.604 -0.511 -0.114 RESID 164 (A): 0.398 -0.061 -1.742 -0.825 -0.648 -0.127 RESID 165 (L): 2.623 -0.150 3.079 0.165 -0.348 0.331 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 154 Average Difference: -0.009 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 169 Average Difference: 0.120 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 127 Average Difference: -0.106 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 149 Average Difference: 0.066 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 141 Average Difference: 0.120 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 156 Average Difference: -0.015 +/- 0.424 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.555 -0.245 RESID 2 (T): CA 61.706 61.706 61.639 0.067 RESID 2 (T): CB 69.609 69.609 69.633 -0.024 RESID 3 (S): N 118.064 118.064 119.845 -1.781 RESID 3 (S): HA 4.359 4.359 4.842 -0.483 RESID 3 (S): CA 58.304 58.304 57.923 0.381 RESID 3 (S): CB 63.690 63.690 64.201 -0.511 RESID 3 (S): H 8.353 8.353 8.528 -0.175 RESID 4 (G): N 110.234 110.234 111.811 -1.577 RESID 4 (G): C 173.807 173.807 172.761 1.046 RESID 4 (G): CA 45.102 45.102 45.247 -0.145 RESID 4 (G): H 8.297 8.297 8.435 -0.138 RESID 5 (F): N 119.802 119.802 117.771 2.031 RESID 5 (F): HA 4.455 4.455 4.276 0.179 RESID 5 (F): C 175.572 175.572 175.081 0.491 RESID 5 (F): CA 57.673 57.673 58.177 -0.504 RESID 5 (F): CB 39.368 39.368 39.282 0.086 RESID 5 (F): H 8.001 8.001 7.886 0.115 RESID 6 (Q): N 121.797 121.797 119.371 2.426 RESID 6 (Q): HA 4.152 4.152 4.691 -0.538 RESID 6 (Q): C 175.394 175.394 175.074 0.320 RESID 6 (Q): CA 55.373 55.373 55.056 0.317 RESID 6 (Q): CB 29.344 29.344 30.116 -0.772 RESID 6 (Q): H 8.126 8.126 8.513 -0.387 RESID 7 (L): N 123.090 123.090 121.326 1.764 RESID 7 (L): HA 4.173 4.173 4.444 -0.271 RESID 7 (L): C 177.178 177.178 176.628 0.550 RESID 7 (L): CA 54.949 54.949 55.575 -0.626 RESID 7 (L): CB 42.091 42.091 43.207 -1.116 RESID 7 (L): H 8.069 8.069 8.370 -0.301 RESID 8 (R): N 121.287 121.287 122.298 -1.011 RESID 8 (R): HA 4.212 4.212 4.569 -0.357 RESID 8 (R): C 176.619 176.619 174.870 1.749 RESID 8 (R): CA 55.897 55.897 54.967 0.930 RESID 8 (R): CB 30.661 30.661 31.640 -0.979 RESID 8 (R): H 8.186 8.186 8.653 -0.467 RESID 9 (G): N 109.515 109.515 108.728 0.787 RESID 9 (G): C 174.132 174.132 173.128 1.004 RESID 9 (G): CA 45.028 45.028 45.200 -0.172 RESID 9 (G): H 8.300 8.300 7.854 0.446 RESID 10 (L): N 121.183 121.183 124.013 -2.830 RESID 10 (L): HA 4.198 4.198 4.505 -0.307 RESID 10 (L): C 178.097 178.097 178.088 0.009 RESID 10 (L): CA 55.038 55.038 54.477 0.561 RESID 10 (L): CB 42.136 42.136 42.894 -0.758 RESID 10 (L): H 8.073 8.073 8.410 -0.337 RESID 11 (G): N 108.847 108.847 115.649 -6.802 RESID 11 (G): C 174.052 174.052 173.827 0.225 RESID 11 (G): CA 45.232 45.232 45.016 0.216 RESID 11 (G): H 8.336 8.336 8.882 -0.546 RESID 12 (D): N 120.222 120.222 122.230 -2.008 RESID 12 (D): HA 4.468 4.468 4.818 -0.350 RESID 12 (D): C 176.006 176.006 174.908 1.098 RESID 12 (D): CA 54.242 54.242 53.456 0.786 RESID 12 (D): CB 41.060 41.060 40.395 0.665 RESID 12 (D): H 8.022 8.022 7.855 0.167 RESID 13 (A): N 123.447 123.447 125.532 -2.085 RESID 13 (A): HA 4.162 4.162 4.366 -0.204 RESID 13 (A): C 177.090 177.090 175.161 1.929 RESID 13 (A): CA 52.277 52.277 51.647 0.630 RESID 13 (A): CB 19.080 19.080 20.885 -1.805 RESID 13 (A): H 7.995 7.995 7.915 0.080 RESID 14 (Q): N 118.303 118.303 119.777 -1.474 RESID 14 (Q): HA 4.168 4.168 4.804 -0.636 RESID 14 (Q): C 175.612 175.612 174.486 1.126 RESID 14 (Q): CA 55.507 55.507 55.659 -0.152 RESID 14 (Q): CB 29.694 29.694 29.378 0.316 RESID 14 (Q): H 8.059 8.059 8.278 -0.219 RESID 15 (F): N 120.772 120.772 123.538 -2.766 RESID 15 (F): HA 4.478 4.478 4.830 -0.352 RESID 15 (F): C 175.191 175.191 176.503 -1.312 RESID 15 (F): CA 57.533 57.533 56.547 0.986 RESID 15 (F): CB 39.711 39.711 40.636 -0.925 RESID 15 (F): H 8.393 8.393 8.347 0.046 RESID 16 (A): N 124.369 124.369 125.543 -1.174 RESID 16 (A): HA 4.280 4.280 4.311 -0.031 RESID 16 (A): C 178.344 178.344 177.115 1.229 RESID 16 (A): CA 52.709 52.709 53.482 -0.773 RESID 16 (A): CB 19.694 19.694 19.148 0.547 RESID 16 (A): H 8.360 8.360 8.599 -0.239 RESID 17 (L): N 118.975 118.975 118.628 0.347 RESID 17 (L): HA 4.152 4.152 4.419 -0.267 RESID 17 (L): C 175.721 175.721 177.378 -1.657 RESID 17 (L): CA 54.861 54.861 54.900 -0.039 RESID 17 (L): CB 42.144 42.144 42.069 0.075 RESID 17 (L): H 8.024 8.024 8.374 -0.350 RESID 18 (K): N 119.377 119.377 118.484 0.893 RESID 18 (K): HA 4.270 4.270 4.423 -0.153 RESID 18 (K): C 176.878 176.878 175.389 1.489 RESID 18 (K): CA 56.104 56.104 56.641 -0.537 RESID 18 (K): CB 33.190 33.190 34.340 -1.150 RESID 18 (K): H 8.336 8.336 8.472 -0.136 RESID 19 (E): N 116.692 116.692 119.191 -2.499 RESID 19 (E): HA 5.536 5.536 5.653 -0.117 RESID 19 (E): C 174.309 174.309 174.693 -0.384 RESID 19 (E): CA 54.139 54.139 54.778 -0.639 RESID 19 (E): CB 33.104 33.104 33.034 0.070 RESID 19 (E): H 7.583 7.583 7.762 -0.179 RESID 20 (I): N 118.582 118.582 122.960 -4.378 RESID 20 (I): HA 4.134 4.134 4.555 -0.421 RESID 20 (I): C 170.838 170.838 173.241 -2.403 RESID 20 (I): CA 59.802 59.802 59.350 0.452 RESID 20 (I): CB 41.892 41.892 42.816 -0.924 RESID 20 (I): H 8.576 8.576 8.519 0.057 RESID 21 (D): N 124.133 124.133 128.509 -4.376 RESID 21 (D): HA 4.911 4.911 5.086 -0.175 RESID 21 (D): C 175.743 175.743 174.680 1.063 RESID 21 (D): CA 52.395 52.395 52.813 -0.418 RESID 21 (D): CB 42.369 42.369 43.074 -0.705 RESID 21 (D): H 7.474 7.474 8.107 -0.633 RESID 22 (V): N 124.603 124.603 125.454 -0.851 RESID 22 (V): HA 4.875 4.875 4.291 0.584 RESID 22 (V): C 173.856 173.856 174.894 -1.038 RESID 22 (V): CA 61.099 61.099 61.539 -0.440 RESID 22 (V): CB 33.753 33.753 33.783 -0.030 RESID 22 (V): H 7.617 7.617 8.368 -0.751 RESID 23 (S): N 120.815 120.815 123.020 -2.205 RESID 23 (S): HA 4.492 4.492 4.743 -0.251 RESID 23 (S): C 173.878 173.878 172.113 1.765 RESID 23 (S): CA 56.950 56.950 57.011 -0.061 RESID 23 (S): CB 65.420 65.420 65.295 0.125 RESID 23 (S): H 8.836 8.836 8.290 0.546 RESID 24 (A): HA 4.772 4.772 5.210 -0.438 RESID 24 (A): CA 51.198 51.198 50.439 0.759 RESID 24 (A): CB 22.581 22.581 21.813 0.768 RESID 24 (A): H 8.473 8.473 8.539 -0.066 RESID 25 (R): N 119.634 119.634 118.785 0.849 RESID 25 (R): HA 4.233 4.233 4.611 -0.378 RESID 25 (R): H 8.114 8.114 8.315 -0.201 RESID 27 (A): HA 4.216 4.216 4.385 -0.169 RESID 27 (A): CA 52.094 52.094 51.755 0.339 RESID 27 (A): CB 19.777 19.777 18.179 1.598 RESID 27 (A): H 7.639 7.639 7.935 -0.296 RESID 28 (Y): N 120.159 120.159 120.851 -0.692 RESID 28 (Y): HA 4.565 4.565 4.776 -0.211 RESID 28 (Y): CA 56.894 56.894 56.516 0.379 RESID 28 (Y): CB 37.977 37.977 39.270 -1.293 RESID 28 (Y): H 8.322 8.322 7.690 0.632 RESID 29 (G): N 121.412 121.412 111.175 10.237 RESID 29 (G): CA 38.585 38.585 42.959 -4.374 RESID 29 (G): H 7.987 7.987 8.155 -0.168 RESID 30 (P): HA 4.130 4.130 4.281 -0.151 RESID 30 (P): CA 64.975 64.975 64.680 0.295 RESID 30 (P): CB 31.632 31.632 32.055 -0.423 RESID 31 (T): N 114.835 114.835 112.453 2.382 RESID 31 (T): HA 3.545 3.545 4.081 -0.536 RESID 31 (T): CA 66.623 66.623 65.713 0.909 RESID 31 (T): CB 67.322 67.322 68.631 -1.309 RESID 31 (T): H 7.504 7.504 8.150 -0.646 RESID 32 (V): HA 3.188 3.188 3.892 -0.704 RESID 32 (V): CA 66.662 66.662 64.209 2.453 RESID 32 (V): CB 31.100 31.100 31.873 -0.773 RESID 33 (R): N 118.871 118.871 120.843 -1.972 RESID 33 (R): H 7.705 7.705 7.587 0.118 RESID 35 (L): N 122.452 122.452 122.023 0.429 RESID 35 (L): HA 3.913 3.913 3.933 -0.020 RESID 35 (L): CA 57.953 57.953 58.294 -0.341 RESID 35 (L): CB 41.577 41.577 41.722 -0.145 RESID 35 (L): H 8.414 8.414 7.512 0.902 RESID 36 (K): N 118.602 118.602 118.816 -0.214 RESID 36 (K): HA 3.629 3.629 3.782 -0.153 RESID 36 (K): C 177.646 177.646 178.541 -0.895 RESID 36 (K): CA 61.032 61.032 59.798 1.234 RESID 36 (K): CB 32.121 32.121 32.112 0.009 RESID 36 (K): H 8.346 8.346 7.485 0.861 RESID 37 (E): N 116.535 116.535 117.915 -1.380 RESID 37 (E): HA 3.938 3.938 4.028 -0.090 RESID 37 (E): C 178.917 178.917 179.311 -0.394 RESID 37 (E): CA 59.299 59.299 59.181 0.118 RESID 37 (E): CB 29.525 29.525 28.887 0.638 RESID 37 (E): H 7.882 7.882 7.787 0.095 RESID 38 (T): N 115.777 115.777 117.739 -1.962 RESID 38 (T): HA 3.885 3.885 3.999 -0.114 RESID 38 (T): C 177.078 177.078 176.770 0.308 RESID 38 (T): CA 67.083 67.083 67.042 0.041 RESID 38 (T): CB 68.602 68.602 68.824 -0.222 RESID 38 (T): H 7.840 7.840 8.100 -0.260 RESID 39 (L): N 122.781 122.781 122.528 0.253 RESID 39 (L): HA 3.608 3.608 3.779 -0.171 RESID 39 (L): C 179.367 179.367 178.413 0.954 RESID 39 (L): CA 58.165 58.165 58.245 -0.080 RESID 39 (L): CB 40.534 40.534 41.490 -0.956 RESID 39 (L): H 8.194 8.194 8.438 -0.244 RESID 40 (E): N 120.310 120.310 119.916 0.394 RESID 40 (E): HA 4.336 4.336 4.310 0.026 RESID 40 (E): C 177.682 177.682 179.654 -1.972 RESID 40 (E): H 8.438 8.438 8.793 -0.355 RESID 41 (N): N 118.529 118.529 115.712 2.817 RESID 41 (N): HA 4.474 4.474 4.589 -0.115 RESID 41 (N): C 176.560 176.560 175.755 0.805 RESID 41 (N): CA 55.122 55.122 54.559 0.563 RESID 41 (N): CB 38.070 38.070 38.620 -0.550 RESID 41 (N): H 8.194 8.194 8.190 0.004 RESID 42 (S): N 114.049 114.049 113.892 0.157 RESID 42 (S): HA 4.528 4.528 4.606 -0.078 RESID 42 (S): C 173.557 173.557 174.818 -1.261 RESID 42 (S): CA 58.546 58.546 58.672 -0.126 RESID 42 (S): CB 64.011 64.011 63.547 0.464 RESID 42 (S): H 7.498 7.498 7.484 0.014 RESID 43 (G): N 106.802 106.802 108.401 -1.599 RESID 43 (G): C 173.686 173.686 174.490 -0.804 RESID 43 (G): CA 45.214 45.214 45.222 -0.008 RESID 43 (G): H 7.611 7.611 7.678 -0.067 RESID 44 (V): N 122.979 122.979 122.221 0.758 RESID 44 (V): HA 3.568 3.568 3.746 -0.178 RESID 44 (V): C 174.252 174.252 175.043 -0.791 RESID 44 (V): CA 61.475 61.475 63.233 -1.758 RESID 44 (V): CB 32.304 32.304 32.240 0.064 RESID 44 (V): H 7.590 7.590 7.409 0.181 RESID 45 (K): N 126.342 126.342 127.521 -1.179 RESID 45 (K): HA 4.194 4.194 4.792 -0.598 RESID 45 (K): C 175.256 175.256 174.264 0.992 RESID 45 (K): CA 55.634 55.634 54.902 0.732 RESID 45 (K): CB 32.767 32.767 34.704 -1.937 RESID 45 (K): H 7.809 7.809 8.561 -0.752 RESID 46 (V): N 128.519 128.519 125.644 2.875 RESID 46 (V): HA 5.094 5.094 5.039 0.055 RESID 46 (V): C 176.486 176.486 175.369 1.117 RESID 46 (V): CA 60.630 60.630 60.359 0.271 RESID 46 (V): CB 30.644 30.644 33.994 -3.350 RESID 46 (V): H 8.546 8.546 8.586 -0.040 RESID 47 (T): N 122.092 122.092 121.200 0.892 RESID 47 (T): HA 4.745 4.745 4.824 -0.079 RESID 47 (T): C 173.200 173.200 174.247 -1.047 RESID 47 (T): CA 58.111 58.111 58.865 -0.754 RESID 47 (T): CB 68.945 68.945 70.607 -1.662 RESID 47 (T): H 8.209 8.209 8.014 0.195 RESID 48 (S): N 121.789 121.789 117.988 3.801 RESID 48 (S): HA 4.182 4.182 4.717 -0.535 RESID 48 (S): CA 59.922 59.922 59.671 0.251 RESID 48 (S): CB 62.687 62.687 63.593 -0.906 RESID 48 (S): H 8.488 8.488 8.547 -0.059 RESID 49 (N): N 117.861 117.861 120.152 -2.291 RESID 49 (N): HA 4.619 4.619 4.793 -0.174 RESID 49 (N): CA 52.669 52.669 52.569 0.100 RESID 49 (N): CB 38.134 38.134 39.118 -0.984 RESID 49 (N): H 7.971 7.971 8.064 -0.093 RESID 50 (A): N 122.951 122.951 123.286 -0.335 RESID 50 (A): HA 4.150 4.150 4.410 -0.260 RESID 50 (A): C 175.233 175.233 176.585 -1.352 RESID 50 (A): CA 50.398 50.398 51.109 -0.711 RESID 50 (A): CB 18.450 18.450 18.557 -0.107 RESID 50 (A): H 6.921 6.921 7.274 -0.353 RESID 51 (P): HA 4.028 4.028 4.132 -0.104 RESID 51 (P): CA 63.151 63.151 63.864 -0.713 RESID 51 (P): CB 31.212 31.212 32.318 -1.106 RESID 52 (Y): N 112.004 112.004 115.481 -3.477 RESID 52 (Y): HA 5.101 5.101 5.126 -0.025 RESID 52 (Y): C 174.249 174.249 174.451 -0.202 RESID 52 (Y): CA 55.799 55.799 56.365 -0.566 RESID 52 (Y): CB 40.342 40.342 41.227 -0.886 RESID 52 (Y): H 6.445 6.445 7.470 -1.025 RESID 53 (H): N 118.392 118.392 120.115 -1.723 RESID 53 (H): HA 4.968 4.968 4.976 -0.008 RESID 53 (H): C 173.140 173.140 173.733 -0.593 RESID 53 (H): CA 53.622 53.622 54.955 -1.333 RESID 53 (H): CB 29.736 29.736 32.844 -3.108 RESID 53 (H): H 9.062 9.062 9.348 -0.286 RESID 54 (L): N 127.637 127.637 126.611 1.026 RESID 54 (L): HA 4.970 4.970 5.150 -0.180 RESID 54 (L): C 173.710 173.710 175.157 -1.447 RESID 54 (L): CA 54.094 54.094 53.217 0.877 RESID 54 (L): CB 42.933 42.933 44.050 -1.117 RESID 54 (L): H 9.400 9.400 8.512 0.888 RESID 55 (V): N 127.777 127.777 123.114 4.663 RESID 55 (V): HA 4.471 4.471 4.885 -0.414 RESID 55 (V): C 176.429 176.429 174.707 1.722 RESID 55 (V): CA 60.351 60.351 59.871 0.480 RESID 55 (V): CB 33.745 33.745 33.042 0.703 RESID 55 (V): H 9.320 9.320 8.985 0.335 RESID 56 (L): N 126.821 126.821 129.803 -2.982 RESID 56 (L): HA 4.472 4.472 4.861 -0.389 RESID 56 (L): C 175.541 175.541 177.194 -1.653 RESID 56 (L): CA 54.196 54.196 54.614 -0.418 RESID 56 (L): CB 39.330 39.330 40.650 -1.320 RESID 56 (L): H 8.955 8.955 8.725 0.230 RESID 57 (V): N 125.958 125.958 124.911 1.047 RESID 57 (V): HA 3.651 3.651 3.933 -0.282 RESID 57 (V): C 175.937 175.937 175.313 0.624 RESID 57 (V): CA 65.134 65.134 64.893 0.241 RESID 57 (V): CB 32.593 32.593 32.032 0.561 RESID 57 (V): H 8.442 8.442 8.438 0.004 RESID 58 (R): N 115.546 115.546 113.457 2.089 RESID 58 (R): HA 4.490 4.490 4.541 -0.051 RESID 58 (R): C 173.341 173.341 173.454 -0.113 RESID 58 (R): CA 57.178 57.178 55.170 2.008 RESID 58 (R): CB 33.209 33.209 32.350 0.859 RESID 58 (R): H 7.449 7.449 7.517 -0.068 RESID 59 (E): N 125.444 125.444 122.338 3.106 RESID 59 (E): HA 4.541 4.541 5.172 -0.631 RESID 59 (E): C 174.245 174.245 174.780 -0.535 RESID 59 (E): CA 54.957 54.957 55.398 -0.441 RESID 59 (E): CB 32.329 32.329 33.112 -0.783 RESID 59 (E): H 8.128 8.128 8.628 -0.500 RESID 60 (D): N 124.104 124.104 125.850 -1.746 RESID 60 (D): HA 5.012 5.012 5.036 -0.024 RESID 60 (D): C 174.654 174.654 174.288 0.366 RESID 60 (D): CA 53.142 53.142 53.429 -0.287 RESID 60 (D): CB 44.827 44.827 44.990 -0.163 RESID 60 (D): H 8.773 8.773 9.067 -0.294 RESID 61 (N): N 122.730 122.730 119.903 2.827 RESID 61 (N): HA 5.374 5.374 5.296 0.078 RESID 61 (N): CA 52.700 52.700 52.291 0.409 RESID 61 (N): CB 41.045 41.045 40.570 0.475 RESID 61 (N): H 8.577 8.577 8.587 -0.010 RESID 62 (Q): N 120.643 120.643 123.516 -2.873 RESID 62 (Q): HA 5.380 5.380 4.577 0.803 RESID 62 (Q): C 174.863 174.863 174.933 -0.070 RESID 62 (Q): H 8.751 8.751 8.792 -0.041 RESID 63 (Q): N 122.150 122.150 120.205 1.945 RESID 63 (Q): HA 5.290 5.290 4.905 0.385 RESID 63 (Q): C 174.012 174.012 175.518 -1.506 RESID 63 (Q): CA 54.792 54.792 54.820 -0.028 RESID 63 (Q): CB 31.672 31.672 30.475 1.197 RESID 63 (Q): H 8.645 8.645 8.524 0.121 RESID 64 (R): N 122.735 122.735 125.622 -2.887 RESID 64 (R): HA 4.785 4.785 4.821 -0.036 RESID 64 (R): C 174.956 174.956 174.876 0.080 RESID 64 (R): H 8.752 8.752 8.781 -0.029 RESID 65 (T): N 119.873 119.873 117.620 2.253 RESID 65 (T): HA 4.380 4.380 4.665 -0.285 RESID 65 (T): C 174.269 174.269 175.606 -1.337 RESID 65 (T): CA 62.358 62.358 61.940 0.418 RESID 65 (T): CB 69.224 69.224 69.681 -0.457 RESID 65 (T): H 8.724 8.724 8.339 0.385 RESID 66 (V): N 124.436 124.436 120.726 3.710 RESID 66 (V): HA 3.990 3.990 4.051 -0.061 RESID 66 (V): C 175.264 175.264 175.584 -0.320 RESID 66 (V): CA 61.905 61.905 62.595 -0.690 RESID 66 (V): CB 33.196 33.196 32.204 0.992 RESID 66 (V): H 8.432 8.432 8.733 -0.301 RESID 67 (S): N 115.742 115.742 112.431 3.311 RESID 67 (S): HA 4.390 4.390 4.045 0.345 RESID 67 (S): C 173.446 173.446 173.322 0.124 RESID 67 (S): CA 57.238 57.238 59.497 -2.259 RESID 67 (S): CB 63.944 63.944 63.189 0.755 RESID 67 (S): H 7.786 7.786 7.713 0.073 RESID 68 (Y): N 122.316 122.316 118.080 4.236 RESID 68 (Y): HA 4.637 4.637 4.721 -0.084 RESID 68 (Y): C 176.250 176.250 175.288 0.962 RESID 68 (Y): CA 57.300 57.300 56.639 0.661 RESID 68 (Y): CB 39.203 39.203 39.409 -0.206 RESID 68 (Y): H 8.319 8.319 7.894 0.425 RESID 69 (T): N 115.073 115.073 113.593 1.480 RESID 69 (T): HA 4.183 4.183 4.392 -0.209 RESID 69 (T): C 175.237 175.237 175.078 0.159 RESID 69 (T): CA 61.799 61.799 61.204 0.595 RESID 69 (T): CB 69.556 69.556 69.655 -0.099 RESID 69 (T): H 8.396 8.396 8.522 -0.126 RESID 70 (G): N 110.945 110.945 114.280 -3.335 RESID 70 (G): C 174.230 174.230 174.127 0.103 RESID 70 (G): CA 45.537 45.537 45.634 -0.097 RESID 70 (G): H 8.011 8.011 8.625 -0.614 RESID 71 (S): N 114.877 114.877 113.310 1.567 RESID 71 (S): HA 4.310 4.310 4.505 -0.195 RESID 71 (S): C 174.328 174.328 173.015 1.313 RESID 71 (S): CA 57.934 57.934 57.795 0.139 RESID 71 (S): CB 63.469 63.469 64.251 -0.782 RESID 71 (S): H 7.956 7.956 8.193 -0.237 RESID 72 (A): N 124.801 124.801 123.162 1.639 RESID 72 (A): HA 4.153 4.153 4.224 -0.071 RESID 72 (A): C 177.606 177.606 178.069 -0.463 RESID 72 (A): CA 52.640 52.640 50.888 1.752 RESID 72 (A): CB 18.699 18.699 19.794 -1.095 RESID 72 (A): H 8.275 8.275 8.131 0.144 RESID 73 (R): N 117.620 117.620 118.899 -1.279 RESID 73 (R): HA 4.171 4.171 3.734 0.437 RESID 73 (R): C 176.083 176.083 177.000 -0.917 RESID 73 (R): CA 55.869 55.869 57.190 -1.321 RESID 73 (R): CB 30.504 30.504 29.888 0.616 RESID 73 (R): H 7.976 7.976 8.328 -0.352 RESID 74 (G): N 108.468 108.468 107.559 0.909 RESID 74 (G): C 172.603 172.603 174.321 -1.718 RESID 74 (G): H 7.846 7.846 7.892 -0.046 RESID 75 (A): N 123.096 123.096 125.425 -2.329 RESID 75 (A): HA 4.283 4.283 4.226 0.057 RESID 75 (A): CA 51.829 51.829 52.309 -0.480 RESID 75 (A): CB 20.165 20.165 19.426 0.739 RESID 75 (A): H 8.083 8.083 8.311 -0.228 RESID 76 (E): N 119.605 119.605 121.088 -1.483 RESID 76 (E): HA 4.324 4.324 4.044 0.280 RESID 76 (E): C 175.019 175.019 175.793 -0.774 RESID 76 (E): H 7.982 7.982 8.069 -0.087 RESID 77 (F): N 121.913 121.913 116.472 5.441 RESID 77 (F): HA 5.114 5.114 4.675 0.439 RESID 77 (F): C 173.621 173.621 174.529 -0.908 RESID 77 (F): CA 55.713 55.713 57.296 -1.583 RESID 77 (F): CB 42.341 42.341 41.741 0.600 RESID 77 (F): H 8.884 8.884 8.196 0.688 RESID 78 (E): N 121.292 121.292 120.111 1.181 RESID 78 (E): HA 4.945 4.945 4.659 0.286 RESID 78 (E): C 175.562 175.562 174.359 1.203 RESID 78 (E): CA 54.596 54.596 55.312 -0.716 RESID 78 (E): CB 33.447 33.447 33.994 -0.547 RESID 78 (E): H 9.108 9.108 8.717 0.391 RESID 79 (L): N 131.195 131.195 124.784 6.411 RESID 79 (L): HA 5.170 5.170 5.199 -0.029 RESID 79 (L): C 175.730 175.730 175.971 -0.241 RESID 79 (L): CA 53.741 53.741 53.315 0.426 RESID 79 (L): CB 43.627 43.627 44.992 -1.365 RESID 79 (L): H 9.534 9.534 9.043 0.491 RESID 80 (T): N 116.461 116.461 119.668 -3.207 RESID 80 (T): HA 5.072 5.072 4.970 0.102 RESID 80 (T): C 173.854 173.854 172.804 1.050 RESID 80 (T): CA 61.613 61.613 61.722 -0.109 RESID 80 (T): CB 71.007 71.007 70.969 0.038 RESID 80 (T): H 8.533 8.533 8.266 0.267 RESID 81 (N): N 127.035 127.035 125.065 1.970 RESID 81 (N): HA 5.582 5.582 5.402 0.180 RESID 81 (N): C 173.309 173.309 173.819 -0.510 RESID 81 (N): CA 51.878 51.878 51.841 0.037 RESID 81 (N): CB 42.000 42.000 42.127 -0.127 RESID 81 (N): H 8.817 8.817 9.003 -0.186 RESID 82 (T): N 118.340 118.340 121.803 -3.463 RESID 82 (T): HA 5.222 5.222 5.002 0.220 RESID 82 (T): C 174.330 174.330 172.937 1.393 RESID 82 (T): CA 60.911 60.911 61.791 -0.880 RESID 82 (T): CB 71.607 71.607 71.061 0.546 RESID 82 (T): H 8.594 8.594 9.186 -0.592 RESID 83 (I): N 122.912 122.912 127.733 -4.821 RESID 83 (I): HA 4.900 4.900 4.446 0.454 RESID 83 (I): C 174.633 174.633 174.150 0.483 RESID 83 (I): CA 60.624 60.624 60.123 0.501 RESID 83 (I): CB 42.031 42.031 38.951 3.080 RESID 83 (I): H 8.867 8.867 9.302 -0.435 RESID 84 (N): N 126.491 126.491 125.581 0.910 RESID 84 (N): HA 5.207 5.207 4.949 0.258 RESID 84 (N): C 173.972 173.972 174.347 -0.375 RESID 84 (N): CA 52.704 52.704 52.572 0.133 RESID 84 (N): CB 40.130 40.130 40.783 -0.653 RESID 84 (N): H 8.782 8.782 8.817 -0.035 RESID 85 (Y): N 120.162 120.162 119.556 0.606 RESID 85 (Y): HA 5.731 5.731 5.488 0.243 RESID 85 (Y): C 172.303 172.303 173.376 -1.073 RESID 85 (Y): CA 55.193 55.193 55.778 -0.585 RESID 85 (Y): CB 42.431 42.431 41.497 0.934 RESID 85 (Y): H 8.895 8.895 8.707 0.188 RESID 86 (E): N 118.783 118.783 117.839 0.944 RESID 86 (E): HA 5.003 5.003 5.087 -0.084 RESID 86 (E): C 175.468 175.468 174.911 0.557 RESID 86 (E): CA 53.763 53.763 54.981 -1.218 RESID 86 (E): CB 33.572 33.572 35.271 -1.699 RESID 86 (E): H 9.161 9.161 8.796 0.365 RESID 87 (I): N 119.716 119.716 123.158 -3.442 RESID 87 (I): HA 5.164 5.164 5.181 -0.017 RESID 87 (I): C 174.776 174.776 175.035 -0.259 RESID 87 (I): CA 59.359 59.359 58.398 0.961 RESID 87 (I): CB 37.917 37.917 37.868 0.049 RESID 87 (I): H 8.490 8.490 9.243 -0.753 RESID 88 (V): N 129.762 129.762 128.253 1.509 RESID 88 (V): HA 4.742 4.742 4.844 -0.102 RESID 88 (V): C 176.193 176.193 175.919 0.274 RESID 88 (V): CA 60.898 60.898 61.402 -0.504 RESID 88 (V): CB 35.056 35.056 32.782 2.274 RESID 88 (V): H 9.662 9.662 8.914 0.748 RESID 89 (G): N 114.762 114.762 114.933 -0.171 RESID 89 (G): C 173.163 173.163 172.673 0.490 RESID 89 (G): CA 43.544 43.544 44.105 -0.561 RESID 89 (G): H 8.925 8.925 8.790 0.135 RESID 90 (A): N 125.419 125.419 120.905 4.514 RESID 90 (A): HA 4.220 4.220 4.511 -0.291 RESID 90 (A): C 178.666 178.666 176.918 1.748 RESID 90 (A): CA 52.315 52.315 50.740 1.575 RESID 90 (A): CB 18.586 18.586 20.870 -2.284 RESID 90 (A): H 8.218 8.218 7.861 0.357 RESID 91 (N): N 114.731 114.731 116.041 -1.310 RESID 91 (N): HA 4.171 4.171 4.388 -0.217 RESID 91 (N): C 173.716 173.716 174.167 -0.451 RESID 91 (N): CA 54.306 54.306 54.231 0.075 RESID 91 (N): CB 36.930 36.930 36.839 0.091 RESID 91 (N): H 8.834 8.834 8.919 -0.085 RESID 92 (D): N 110.149 110.149 113.577 -3.428 RESID 92 (D): HA 3.812 3.812 4.205 -0.393 RESID 92 (D): C 175.028 175.028 175.199 -0.171 RESID 92 (D): CA 55.519 55.519 55.237 0.282 RESID 92 (D): CB 39.173 39.173 40.403 -1.230 RESID 92 (D): H 8.272 8.272 8.385 -0.113 RESID 93 (L): N 119.334 119.334 120.935 -1.601 RESID 93 (L): HA 4.171 4.171 4.532 -0.361 RESID 93 (L): C 175.940 175.940 175.925 0.015 RESID 93 (L): CA 54.728 54.728 54.882 -0.154 RESID 93 (L): CB 42.249 42.249 43.705 -1.456 RESID 93 (L): H 7.043 7.043 7.604 -0.561 RESID 94 (V): N 125.271 125.271 124.762 0.509 RESID 94 (V): HA 3.713 3.713 4.258 -0.545 RESID 94 (V): C 175.993 175.993 175.293 0.700 RESID 94 (V): CA 64.195 64.195 63.130 1.065 RESID 94 (V): CB 31.253 31.253 32.478 -1.225 RESID 94 (V): H 8.502 8.502 8.404 0.098 RESID 95 (L): N 127.142 127.142 129.886 -2.744 RESID 95 (L): HA 4.159 4.159 4.427 -0.268 RESID 95 (L): C 177.361 177.361 176.804 0.557 RESID 95 (L): CA 55.684 55.684 55.933 -0.249 RESID 95 (L): CB 42.454 42.454 43.136 -0.682 RESID 95 (L): H 9.377 9.377 9.213 0.164 RESID 96 (M): N 112.901 112.901 114.653 -1.752 RESID 96 (M): HA 4.532 4.532 4.760 -0.228 RESID 96 (M): C 173.518 173.518 173.627 -0.109 RESID 96 (M): CA 54.981 54.981 54.767 0.214 RESID 96 (M): CB 36.740 36.740 35.789 0.951 RESID 96 (M): H 7.480 7.480 7.597 -0.117 RESID 97 (S): N 115.785 115.785 118.523 -2.738 RESID 97 (S): HA 4.844 4.844 4.936 -0.092 RESID 97 (S): C 172.748 172.748 173.121 -0.373 RESID 97 (S): CA 56.707 56.707 56.907 -0.200 RESID 97 (S): CB 64.406 64.406 65.189 -0.783 RESID 97 (S): H 8.326 8.326 8.443 -0.117 RESID 98 (N): N 122.291 122.291 120.972 1.319 RESID 98 (N): HA 4.498 4.498 4.810 -0.312 RESID 98 (N): C 172.093 172.093 172.315 -0.222 RESID 98 (N): CA 52.115 52.115 52.204 -0.089 RESID 98 (N): CB 42.543 42.543 41.105 1.438 RESID 98 (N): H 8.071 8.071 8.058 0.013 RESID 99 (Q): N 117.458 117.458 118.784 -1.326 RESID 99 (Q): HA 5.498 5.498 5.019 0.479 RESID 99 (Q): C 175.264 175.264 174.134 1.130 RESID 99 (Q): CA 54.123 54.123 53.946 0.177 RESID 99 (Q): CB 32.595 32.595 32.439 0.156 RESID 99 (Q): H 9.254 9.254 8.160 1.094 RESID 100 (V): N 116.230 116.230 117.435 -1.205 RESID 100 (V): HA 4.677 4.677 4.704 -0.027 RESID 100 (V): C 173.634 173.634 174.220 -0.586 RESID 100 (V): CA 59.652 59.652 60.633 -0.981 RESID 100 (V): CB 34.169 34.169 34.958 -0.789 RESID 100 (V): H 8.727 8.727 8.641 0.086 RESID 101 (Q): N 122.155 122.155 120.672 1.483 RESID 101 (Q): HA 5.372 5.372 5.379 -0.007 RESID 101 (Q): C 173.897 173.897 174.636 -0.739 RESID 101 (Q): CA 54.764 54.764 54.078 0.686 RESID 101 (Q): CB 34.185 34.185 32.737 1.448 RESID 101 (Q): H 8.600 8.600 8.238 0.362 RESID 102 (V): N 121.390 121.390 116.325 5.065 RESID 102 (V): HA 4.478 4.478 4.548 -0.070 RESID 102 (V): C 172.571 172.571 174.467 -1.896 RESID 102 (V): CA 60.239 60.239 61.073 -0.834 RESID 102 (V): CB 35.081 35.081 35.046 0.035 RESID 102 (V): H 8.599 8.599 8.609 -0.010 RESID 103 (Q): N 124.059 124.059 125.155 -1.096 RESID 103 (Q): HA 5.609 5.609 5.141 0.468 RESID 103 (Q): C 174.976 174.976 175.578 -0.602 RESID 103 (Q): CA 54.219 54.219 54.869 -0.650 RESID 103 (Q): CB 33.577 33.577 30.258 3.319 RESID 103 (Q): H 8.321 8.321 8.562 -0.241 RESID 104 (K): N 123.508 123.508 125.457 -1.949 RESID 104 (K): HA 4.657 4.657 4.680 -0.023 RESID 104 (K): C 174.236 174.236 174.232 0.004 RESID 104 (K): CA 54.326 54.326 55.123 -0.797 RESID 104 (K): CB 37.702 37.702 36.098 1.604 RESID 104 (K): H 8.919 8.919 8.808 0.111 RESID 105 (V): N 121.315 121.315 121.717 -0.402 RESID 105 (V): HA 5.112 5.112 4.328 0.784 RESID 105 (V): C 175.505 175.505 175.049 0.456 RESID 105 (V): CA 60.630 60.630 59.867 0.763 RESID 105 (V): CB 33.812 33.812 34.665 -0.853 RESID 105 (V): H 8.260 8.260 8.401 -0.141 RESID 106 (Y): N 126.079 126.079 124.317 1.762 RESID 106 (Y): HA 4.810 4.810 4.902 -0.092 RESID 106 (Y): C 172.305 172.305 174.315 -2.010 RESID 106 (Y): CA 56.004 56.004 55.495 0.509 RESID 106 (Y): CB 41.395 41.395 40.153 1.242 RESID 106 (Y): H 9.063 9.063 7.472 1.591 RESID 107 (V): N 122.345 122.345 122.750 -0.405 RESID 107 (V): HA 4.317 4.317 4.257 0.060 RESID 107 (V): H 8.061 8.061 8.647 -0.586 RESID 108 (H): N 126.177 126.177 129.005 -2.828 RESID 108 (H): HA 4.519 4.519 4.990 -0.471 RESID 108 (H): C 173.558 173.558 173.702 -0.144 RESID 108 (H): CA 55.670 55.670 54.558 1.112 RESID 108 (H): CB 31.110 31.110 31.906 -0.796 RESID 108 (H): H 8.704 8.704 9.875 -1.171 RESID 109 (D): N 126.532 126.532 127.597 -1.065 RESID 109 (D): HA 4.477 4.477 4.781 -0.304 RESID 109 (D): C 176.580 176.580 175.871 0.709 RESID 109 (D): CA 52.732 52.732 53.024 -0.292 RESID 109 (D): CB 41.649 41.649 44.068 -2.419 RESID 109 (D): H 8.189 8.189 8.411 -0.222 RESID 110 (E): N 123.526 123.526 120.826 2.700 RESID 110 (E): HA 3.909 3.909 4.061 -0.152 RESID 110 (E): C 176.637 176.637 178.376 -1.739 RESID 110 (E): CA 57.604 57.604 59.372 -1.768 RESID 110 (E): CB 29.328 29.328 29.957 -0.629 RESID 110 (E): H 8.583 8.583 8.776 -0.193 RESID 111 (N): N 116.052 116.052 115.472 0.580 RESID 111 (N): HA 4.560 4.560 4.610 -0.050 RESID 111 (N): C 174.960 174.960 175.973 -1.013 RESID 111 (N): CA 53.556 53.556 54.469 -0.913 RESID 111 (N): CB 38.658 38.658 38.550 0.108 RESID 111 (N): H 8.381 8.381 8.593 -0.212 RESID 112 (N): N 118.383 118.383 117.586 0.797 RESID 112 (N): HA 4.599 4.599 4.780 -0.181 RESID 112 (N): C 175.021 175.021 174.903 0.118 RESID 112 (N): CA 52.453 52.453 52.143 0.310 RESID 112 (N): CB 38.144 38.144 38.485 -0.341 RESID 112 (N): H 7.698 7.698 7.803 -0.105 RESID 113 (L): N 123.168 123.168 121.701 1.467 RESID 113 (L): HA 4.059 4.059 4.229 -0.170 RESID 113 (L): C 178.231 178.231 177.383 0.848 RESID 113 (L): CA 56.547 56.547 58.003 -1.456 RESID 113 (L): CB 41.602 41.602 42.451 -0.849 RESID 113 (L): H 8.318 8.318 7.535 0.783 RESID 114 (I): N 118.587 118.587 115.226 3.361 RESID 114 (I): HA 3.987 3.987 4.140 -0.153 RESID 114 (I): C 177.277 177.277 177.755 -0.478 RESID 114 (I): CA 61.888 61.888 62.645 -0.757 RESID 114 (I): CB 38.014 38.014 38.445 -0.431 RESID 114 (I): H 7.903 7.903 7.784 0.119 RESID 115 (G): N 110.527 110.527 108.465 2.062 RESID 115 (G): C 175.309 175.309 176.098 -0.789 RESID 115 (G): CA 45.748 45.748 47.423 -1.675 RESID 115 (G): H 8.091 8.091 8.364 -0.273 RESID 116 (S): N 116.817 116.817 116.394 0.423 RESID 116 (S): HA 4.274 4.274 4.112 0.162 RESID 116 (S): C 175.338 175.338 176.396 -1.058 RESID 116 (S): CA 60.457 60.457 61.642 -1.185 RESID 116 (S): CB 63.087 63.087 63.008 0.079 RESID 116 (S): H 8.274 8.274 7.895 0.379 RESID 117 (D): N 121.707 121.707 119.600 2.107 RESID 117 (D): HA 4.353 4.353 4.226 0.127 RESID 117 (D): C 178.565 178.565 178.455 0.110 RESID 117 (D): CA 56.480 56.480 57.271 -0.791 RESID 117 (D): CB 40.113 40.113 40.462 -0.348 RESID 117 (D): H 8.478 8.478 7.894 0.584 RESID 118 (Q): N 120.557 120.557 118.528 2.029 RESID 118 (Q): HA 4.009 4.009 4.063 -0.054 RESID 118 (Q): C 176.125 176.125 178.459 -2.334 RESID 118 (Q): CA 58.435 58.435 58.457 -0.022 RESID 118 (Q): CB 28.016 28.016 28.782 -0.765 RESID 118 (Q): H 8.000 8.000 7.849 0.151 RESID 119 (E): N 121.093 121.093 119.897 1.196 RESID 119 (E): HA 3.887 3.887 4.157 -0.271 RESID 119 (E): C 178.526 178.526 178.478 0.048 RESID 119 (E): CA 59.168 59.168 58.293 0.875 RESID 119 (E): CB 29.598 29.598 29.694 -0.096 RESID 119 (E): H 8.154 8.154 7.962 0.192 RESID 120 (A): N 121.017 121.017 122.160 -1.143 RESID 120 (A): HA 3.588 3.588 3.541 0.047 RESID 120 (A): C 179.194 179.194 178.540 0.654 RESID 120 (A): CA 54.712 54.712 54.594 0.118 RESID 120 (A): CB 17.532 17.532 17.444 0.088 RESID 120 (A): H 8.022 8.022 8.146 -0.124 RESID 121 (A): N 119.511 119.511 120.228 -0.717 RESID 121 (A): HA 3.849 3.849 3.900 -0.051 RESID 121 (A): C 176.545 176.545 179.929 -3.384 RESID 121 (A): CA 54.999 54.999 54.844 0.155 RESID 121 (A): CB 17.817 17.817 18.111 -0.294 RESID 121 (A): H 7.716 7.716 7.765 -0.049 RESID 122 (Q): N 119.148 119.148 117.492 1.656 RESID 122 (Q): HA 3.973 3.973 4.020 -0.047 RESID 122 (Q): CA 58.553 58.553 58.700 -0.147 RESID 122 (Q): CB 27.701 27.701 28.587 -0.886 RESID 122 (Q): H 7.938 7.938 8.199 -0.261 RESID 123 (L): N 121.146 121.146 120.647 0.499 RESID 123 (L): HA 3.956 3.956 4.104 -0.148 RESID 123 (L): C 179.344 179.344 178.691 0.653 RESID 123 (L): CA 57.763 57.763 58.347 -0.584 RESID 123 (L): CB 41.695 41.695 41.569 0.126 RESID 123 (L): H 7.900 7.900 7.418 0.482 RESID 124 (R): N 117.698 117.698 120.120 -2.422 RESID 124 (R): HA 3.876 3.876 3.985 -0.109 RESID 124 (R): C 179.699 179.699 178.364 1.335 RESID 124 (R): CA 59.587 59.587 59.161 0.426 RESID 124 (R): CB 29.571 29.571 30.213 -0.642 RESID 124 (R): H 8.194 8.194 8.340 -0.146 RESID 125 (S): N 115.296 115.296 113.361 1.935 RESID 125 (S): HA 4.055 4.055 4.249 -0.194 RESID 125 (S): C 179.710 179.710 176.922 2.788 RESID 125 (S): CA 59.360 59.360 61.229 -1.869 RESID 125 (S): CB 62.382 62.382 63.048 -0.666 RESID 125 (S): H 7.784 7.784 8.216 -0.432 RESID 126 (E): N 123.239 123.239 122.540 0.699 RESID 126 (E): HA 3.890 3.890 4.046 -0.156 RESID 126 (E): H 7.961 7.961 7.950 0.011 RESID 127 (M): N 118.440 118.440 117.758 0.682 RESID 127 (M): HA 3.891 3.891 4.455 -0.564 RESID 127 (M): H 8.409 8.409 7.963 0.446 RESID 129 (R): N 118.026 118.026 119.177 -1.151 RESID 129 (R): HA 3.848 3.848 3.986 -0.138 RESID 129 (R): H 7.579 7.579 8.237 -0.658 RESID 130 (D): N 120.072 120.072 120.361 -0.289 RESID 130 (D): HA 4.262 4.262 4.361 -0.099 RESID 130 (D): CA 57.362 57.362 57.537 -0.175 RESID 130 (D): CB 41.111 41.111 40.627 0.484 RESID 130 (D): H 7.946 7.946 7.506 0.440 RESID 131 (L): N 120.408 120.408 119.559 0.849 RESID 131 (L): HA 3.839 3.839 3.959 -0.120 RESID 131 (L): H 8.212 8.212 8.069 0.143 RESID 132 (I): N 118.499 118.499 117.984 0.515 RESID 132 (I): HA 3.440 3.440 3.761 -0.321 RESID 132 (I): CA 64.309 64.309 63.294 1.015 RESID 132 (I): CB 36.324 36.324 36.368 -0.044 RESID 132 (I): H 8.183 8.183 7.503 0.680 RESID 133 (Q): N 121.151 121.151 119.278 1.873 RESID 133 (Q): HA 3.900 3.900 3.978 -0.078 RESID 133 (Q): CA 59.285 59.285 58.975 0.310 RESID 133 (Q): CB 27.720 27.720 28.168 -0.448 RESID 133 (Q): H 8.224 8.224 7.974 0.250 RESID 134 (Q): N 118.656 118.656 117.636 1.020 RESID 134 (Q): HA 3.898 3.898 4.153 -0.255 RESID 134 (Q): CA 59.616 59.616 57.591 2.025 RESID 134 (Q): CB 29.344 29.344 28.753 0.591 RESID 134 (Q): H 8.377 8.377 8.041 0.336 RESID 135 (L): N 120.442 120.442 121.493 -1.051 RESID 135 (L): HA 3.623 3.623 4.028 -0.405 RESID 135 (L): C 178.231 178.231 178.802 -0.571 RESID 135 (L): CA 58.204 58.204 57.533 0.671 RESID 135 (L): CB 41.891 41.891 41.676 0.215 RESID 135 (L): H 8.327 8.327 8.588 -0.261 RESID 136 (S): N 113.641 113.641 115.146 -1.505 RESID 136 (S): HA 3.840 3.840 3.984 -0.144 RESID 136 (S): CA 62.681 62.681 62.010 0.671 RESID 136 (S): CB 62.853 62.853 62.781 0.072 RESID 136 (S): H 8.411 8.411 8.228 0.183 RESID 137 (M): N 118.314 118.314 120.829 -2.515 RESID 137 (M): HA 3.962 3.962 4.109 -0.147 RESID 137 (M): C 179.626 179.626 178.043 1.583 RESID 137 (M): CA 58.585 58.585 58.614 -0.029 RESID 137 (M): CB 32.167 32.167 32.447 -0.280 RESID 137 (M): H 8.069 8.069 7.663 0.406 RESID 138 (R): N 118.991 118.991 118.745 0.246 RESID 138 (R): HA 3.946 3.946 4.035 -0.089 RESID 138 (R): C 179.878 179.878 177.999 1.879 RESID 138 (R): CA 58.280 58.280 58.463 -0.183 RESID 138 (R): CB 28.946 28.946 29.445 -0.499 RESID 138 (R): H 7.798 7.798 7.691 0.107 RESID 139 (L): N 118.356 118.356 116.707 1.649 RESID 139 (L): HA 3.910 3.910 4.152 -0.242 RESID 139 (L): C 178.953 178.953 179.261 -0.308 RESID 139 (L): CA 56.982 56.982 56.679 0.302 RESID 139 (L): CB 41.620 41.620 40.904 0.716 RESID 139 (L): H 7.844 7.844 7.776 0.068 RESID 140 (Q): N 118.057 118.057 117.539 0.518 RESID 140 (Q): HA 3.336 3.336 4.391 -1.055 RESID 140 (Q): C 175.613 175.613 176.676 -1.063 RESID 140 (Q): CA 58.180 58.180 57.634 0.546 RESID 140 (Q): CB 28.471 28.471 29.432 -0.961 RESID 140 (Q): H 7.957 7.957 7.615 0.342 RESID 141 (A): N 116.954 116.954 121.025 -4.071 RESID 141 (A): HA 4.142 4.142 4.444 -0.302 RESID 141 (A): C 177.784 177.784 176.632 1.152 RESID 141 (A): CA 51.959 51.959 52.401 -0.442 RESID 141 (A): CB 19.007 19.007 18.742 0.265 RESID 141 (A): H 6.866 6.866 7.387 -0.521 RESID 142 (L): N 117.770 117.770 115.198 2.572 RESID 142 (L): HA 4.513 4.513 4.849 -0.336 RESID 142 (L): C 176.673 176.673 174.467 2.206 RESID 142 (L): CA 54.505 54.505 53.517 0.988 RESID 142 (L): CB 43.211 43.211 44.178 -0.967 RESID 142 (L): H 6.987 6.987 7.289 -0.302 RESID 143 (T): N 109.535 109.535 108.594 0.941 RESID 143 (T): HA 4.781 4.781 4.807 -0.026 RESID 143 (T): C 173.488 173.488 173.980 -0.492 RESID 143 (T): CA 57.731 57.731 57.767 -0.035 RESID 143 (T): CB 69.561 69.561 70.275 -0.714 RESID 143 (T): H 7.460 7.460 7.888 -0.428 RESID 144 (P): HA 3.980 3.980 3.929 0.051 RESID 144 (P): CA 65.546 65.546 65.386 0.160 RESID 144 (P): CB 31.597 31.597 31.542 0.055 RESID 145 (A): N 117.211 117.211 119.840 -2.629 RESID 145 (A): HA 4.056 4.056 4.040 0.016 RESID 145 (A): CA 55.023 55.023 55.551 -0.528 RESID 145 (A): CB 18.087 18.087 18.188 -0.101 RESID 145 (A): H 7.993 7.993 8.433 -0.440 RESID 146 (Q): N 118.478 118.478 119.176 -0.698 RESID 146 (Q): HA 3.963 3.963 4.285 -0.322 RESID 146 (Q): C 179.928 179.928 178.485 1.443 RESID 146 (Q): CA 58.349 58.349 58.341 0.008 RESID 146 (Q): CB 28.591 28.591 28.422 0.169 RESID 146 (Q): H 7.718 7.718 7.661 0.057 RESID 147 (L): N 121.575 121.575 119.709 1.866 RESID 147 (L): HA 3.808 3.808 3.993 -0.185 RESID 147 (L): C 178.060 178.060 178.960 -0.900 RESID 147 (L): CA 57.753 57.753 57.512 0.241 RESID 147 (L): CB 40.179 40.179 41.470 -1.291 RESID 147 (L): H 7.731 7.731 7.512 0.219 RESID 148 (D): N 120.271 120.271 119.779 0.492 RESID 148 (D): HA 4.438 4.438 4.446 -0.008 RESID 148 (D): C 179.343 179.343 178.689 0.654 RESID 148 (D): CA 57.107 57.107 58.103 -0.997 RESID 148 (D): CB 40.248 40.248 41.191 -0.943 RESID 148 (D): H 8.679 8.679 8.658 0.021 RESID 149 (E): N 120.247 120.247 119.339 0.908 RESID 149 (E): HA 4.112 4.112 3.972 0.140 RESID 149 (E): C 178.408 178.408 178.697 -0.289 RESID 149 (E): CA 58.770 58.770 59.193 -0.423 RESID 149 (E): CB 28.795 28.795 29.222 -0.427 RESID 149 (E): H 7.736 7.736 8.522 -0.786 RESID 150 (A): N 121.954 121.954 122.167 -0.213 RESID 150 (A): HA 4.140 4.140 3.941 0.199 RESID 150 (A): C 180.839 180.839 179.709 1.130 RESID 150 (A): CA 54.787 54.787 55.159 -0.372 RESID 150 (A): CB 17.769 17.769 18.348 -0.579 RESID 150 (A): H 7.992 7.992 7.629 0.363 RESID 151 (Q): N 121.355 121.355 119.076 2.279 RESID 151 (Q): HA 3.823 3.823 4.009 -0.186 RESID 151 (Q): C 177.510 177.510 178.133 -0.623 RESID 151 (Q): CA 59.430 59.430 58.734 0.696 RESID 151 (Q): CB 27.940 27.940 28.377 -0.437 RESID 151 (Q): H 8.782 8.782 8.007 0.775 RESID 152 (R): N 119.576 119.576 119.605 -0.029 RESID 152 (R): HA 4.020 4.020 4.359 -0.339 RESID 152 (R): C 180.673 180.673 179.163 1.510 RESID 152 (R): CA 59.722 59.722 58.958 0.764 RESID 152 (R): CB 30.129 30.129 29.668 0.461 RESID 152 (R): H 8.014 8.014 7.645 0.369 RESID 153 (Q): N 118.474 118.474 118.673 -0.199 RESID 153 (Q): HA 4.013 4.013 4.109 -0.096 RESID 153 (Q): C 178.810 178.810 178.206 0.604 RESID 153 (Q): CA 58.647 58.647 58.670 -0.023 RESID 153 (Q): CB 27.841 27.841 28.220 -0.379 RESID 153 (Q): H 8.281 8.281 7.913 0.368 RESID 154 (A): N 123.366 123.366 123.104 0.262 RESID 154 (A): HA 4.148 4.148 4.057 0.091 RESID 154 (A): C 181.219 181.219 179.771 1.448 RESID 154 (A): CA 54.938 54.938 54.907 0.031 RESID 154 (A): CB 18.474 18.474 18.019 0.455 RESID 154 (A): H 8.379 8.379 7.810 0.569 RESID 155 (E): N 119.814 119.814 119.237 0.577 RESID 155 (E): HA 3.852 3.852 3.926 -0.074 RESID 155 (E): C 181.624 181.624 179.032 2.592 RESID 155 (E): CA 59.224 59.224 59.385 -0.161 RESID 155 (E): CB 29.183 29.183 29.597 -0.414 RESID 155 (E): H 8.593 8.593 8.431 0.162 RESID 156 (A): N 121.979 121.979 122.127 -0.148 RESID 156 (A): HA 4.066 4.066 4.068 -0.002 RESID 156 (A): C 180.926 180.926 179.219 1.707 RESID 156 (A): CA 54.703 54.703 55.225 -0.522 RESID 156 (A): CB 17.610 17.610 18.206 -0.596 RESID 156 (A): H 7.786 7.786 8.317 -0.531 RESID 157 (K): N 119.944 119.944 119.392 0.552 RESID 157 (K): HA 4.010 4.010 3.987 0.023 RESID 157 (K): C 178.564 178.564 178.567 -0.003 RESID 157 (K): CA 58.684 58.684 59.393 -0.709 RESID 157 (K): CB 31.471 31.471 32.441 -0.970 RESID 157 (K): H 7.907 7.907 8.060 -0.153 RESID 158 (A): N 121.041 121.041 120.875 0.166 RESID 158 (A): HA 4.091 4.091 4.102 -0.011 RESID 158 (A): CA 54.712 54.712 54.917 -0.205 RESID 158 (A): CB 17.795 17.795 18.385 -0.590 RESID 158 (A): H 7.849 7.849 7.964 -0.115 RESID 159 (K): N 118.733 118.733 119.596 -0.863 RESID 159 (K): HA 4.006 4.006 4.040 -0.034 RESID 159 (K): CA 58.720 58.720 58.858 -0.138 RESID 159 (K): CB 32.568 32.568 32.377 0.191 RESID 159 (K): H 7.886 7.886 7.930 -0.044 RESID 160 (A): N 121.395 121.395 121.919 -0.524 RESID 160 (A): HA 4.103 4.103 3.997 0.106 RESID 160 (A): CA 54.342 54.342 55.352 -1.010 RESID 160 (A): CB 17.929 17.929 17.985 -0.056 RESID 160 (A): H 7.723 7.723 8.377 -0.654 RESID 161 (E): N 118.001 118.001 117.831 0.170 RESID 161 (E): HA 3.996 3.996 4.007 -0.011 RESID 161 (E): CA 58.087 58.087 59.070 -0.983 RESID 161 (E): CB 29.453 29.453 29.549 -0.096 RESID 161 (E): H 8.066 8.066 7.998 0.068 RESID 162 (A): N 121.483 121.483 121.207 0.276 RESID 162 (A): HA 4.103 4.103 4.204 -0.101 RESID 162 (A): C 180.513 180.513 178.980 1.533 RESID 162 (A): CA 53.743 53.743 54.305 -0.562 RESID 162 (A): CB 18.250 18.250 18.421 -0.171 RESID 162 (A): H 7.719 7.719 7.355 0.364 RESID 163 (E): N 117.589 117.589 117.914 -0.325 RESID 163 (E): HA 4.027 4.027 4.300 -0.273 RESID 163 (E): C 174.054 174.054 178.134 -4.080 RESID 163 (E): CA 57.185 57.185 57.686 -0.501 RESID 163 (E): CB 29.586 29.586 30.095 -0.509 RESID 163 (E): H 7.889 7.889 8.050 -0.161 RESID 164 (A): N 121.791 121.791 121.406 0.385 RESID 164 (A): HA 4.162 4.162 4.289 -0.127 RESID 164 (A): C 176.384 176.384 178.341 -1.957 RESID 164 (A): CA 52.656 52.656 52.749 -0.093 RESID 164 (A): CB 18.655 18.655 19.588 -0.933 RESID 164 (A): H 7.586 7.586 8.111 -0.525 RESID 165 (L): N 119.834 119.834 118.254 1.580 RESID 165 (L): HA 4.221 4.221 4.266 -0.045 RESID 165 (L): C 179.010 179.010 175.594 3.416 RESID 165 (L): CA 54.951 54.951 55.664 -0.713 RESID 165 (L): CB 41.906 41.906 42.351 -0.445 RESID 165 (L): H 7.675 7.675 7.621 0.054 N HA C CA CB H RESID 3 (S): -1.781 -0.483 ----- 0.381 -0.511 -0.175 RESID 4 (G): -1.577 ----- 1.046 -0.145 ----- -0.138 RESID 5 (F): 2.031 0.179 0.491 -0.504 0.086 0.115 RESID 6 (Q): 2.426 -0.538 0.320 0.317 -0.772 -0.387 RESID 7 (L): 1.764 -0.271 0.550 -0.626 -1.116 -0.301 RESID 8 (R): -1.011 -0.357 1.749 0.930 -0.979 -0.467 RESID 9 (G): 0.787 ----- 1.004 -0.172 ----- 0.446 RESID 10 (L): -2.830 -0.307 0.009 0.561 -0.758 -0.337 RESID 11 (G): -6.802 ----- 0.225 0.216 ----- -0.546 RESID 12 (D): -2.008 -0.350 1.098 0.786 0.665 0.167 RESID 13 (A): -2.085 -0.204 1.929 0.630 -1.805 0.080 RESID 14 (Q): -1.474 -0.636 1.126 -0.152 0.316 -0.219 RESID 15 (F): -2.766 -0.352 -1.312 0.986 -0.925 0.046 RESID 16 (A): -1.174 -0.031 1.229 -0.773 0.547 -0.239 RESID 17 (L): 0.347 -0.267 -1.657 -0.039 0.075 -0.350 RESID 18 (K): 0.893 -0.153 1.489 -0.537 -1.150 -0.136 RESID 19 (E): -2.499 -0.117 -0.384 -0.639 0.070 -0.179 RESID 20 (I): -4.378 -0.421 -2.403 0.452 -0.924 0.057 RESID 21 (D): -4.376 -0.175 1.063 -0.418 -0.705 -0.633 RESID 22 (V): -0.851 0.584 -1.038 -0.440 -0.030 -0.751 RESID 23 (S): -2.205 -0.251 1.765 -0.061 0.125 0.546 RESID 24 (A): ----- -0.438 ----- 0.759 0.768 -0.066 RESID 25 (R): 0.849 -0.378 ----- ----- ----- -0.201 RESID 27 (A): ----- -0.169 ----- 0.339 1.598 -0.296 RESID 28 (Y): -0.692 -0.211 ----- 0.379 -1.293 0.632 RESID 29 (G): 10.237 ----- ----- -4.374 ----- -0.168 RESID 30 (P): ----- -0.151 ----- 0.295 -0.423 ----- RESID 31 (T): 2.382 -0.536 ----- 0.909 -1.309 -0.646 RESID 32 (V): ----- -0.704 ----- 2.453 -0.773 ----- RESID 33 (R): -1.972 ----- ----- ----- ----- 0.118 RESID 35 (L): 0.429 -0.020 ----- -0.341 -0.145 0.902 RESID 36 (K): -0.214 -0.153 -0.895 1.234 0.009 0.861 RESID 37 (E): -1.380 -0.090 -0.394 0.118 0.638 0.095 RESID 38 (T): -1.962 -0.114 0.308 0.041 -0.222 -0.260 RESID 39 (L): 0.253 -0.171 0.954 -0.080 -0.956 -0.244 RESID 40 (E): 0.394 0.026 -1.972 ----- ----- -0.355 RESID 41 (N): 2.817 -0.115 0.805 0.563 -0.550 0.004 RESID 42 (S): 0.157 -0.078 -1.261 -0.126 0.464 0.014 RESID 43 (G): -1.599 ----- -0.804 -0.008 ----- -0.067 RESID 44 (V): 0.758 -0.178 -0.791 -1.758 0.064 0.181 RESID 45 (K): -1.179 -0.598 0.992 0.732 -1.937 -0.752 RESID 46 (V): 2.875 0.055 1.117 0.271 -3.350 -0.040 RESID 47 (T): 0.892 -0.079 -1.047 -0.754 -1.662 0.195 RESID 48 (S): 3.801 -0.535 ----- 0.251 -0.906 -0.059 RESID 49 (N): -2.291 -0.174 ----- 0.100 -0.984 -0.093 RESID 50 (A): -0.335 -0.260 -1.352 -0.711 -0.107 -0.353 RESID 51 (P): ----- -0.104 ----- -0.713 -1.106 ----- RESID 52 (Y): -3.477 -0.025 -0.202 -0.566 -0.886 -1.025 RESID 53 (H): -1.723 -0.008 -0.593 -1.333 -3.108 -0.286 RESID 54 (L): 1.026 -0.180 -1.447 0.877 -1.117 0.888 RESID 55 (V): 4.663 -0.414 1.722 0.480 0.703 0.335 RESID 56 (L): -2.982 -0.389 -1.653 -0.418 -1.320 0.230 RESID 57 (V): 1.047 -0.282 0.624 0.241 0.561 0.004 RESID 58 (R): 2.089 -0.051 -0.113 2.008 0.859 -0.068 RESID 59 (E): 3.106 -0.631 -0.535 -0.441 -0.783 -0.500 RESID 60 (D): -1.746 -0.024 0.366 -0.287 -0.163 -0.294 RESID 61 (N): 2.827 0.078 ----- 0.409 0.475 -0.010 RESID 62 (Q): -2.873 0.803 -0.070 ----- ----- -0.041 RESID 63 (Q): 1.945 0.385 -1.506 -0.028 1.197 0.121 RESID 64 (R): -2.887 -0.036 0.080 ----- ----- -0.029 RESID 65 (T): 2.253 -0.285 -1.337 0.418 -0.457 0.385 RESID 66 (V): 3.710 -0.061 -0.320 -0.690 0.992 -0.301 RESID 67 (S): 3.311 0.345 0.124 -2.259 0.755 0.073 RESID 68 (Y): 4.236 -0.084 0.962 0.661 -0.206 0.425 RESID 69 (T): 1.480 -0.209 0.159 0.595 -0.099 -0.126 RESID 70 (G): -3.335 ----- 0.103 -0.097 ----- -0.614 RESID 71 (S): 1.567 -0.195 1.313 0.139 -0.782 -0.237 RESID 72 (A): 1.639 -0.071 -0.463 1.752 -1.095 0.144 RESID 73 (R): -1.279 0.437 -0.917 -1.321 0.616 -0.352 RESID 74 (G): 0.909 ----- -1.718 ----- ----- -0.046 RESID 75 (A): -2.329 0.057 ----- -0.480 0.739 -0.228 RESID 76 (E): -1.483 0.280 -0.774 ----- ----- -0.087 RESID 77 (F): 5.441 0.439 -0.908 -1.583 0.600 0.688 RESID 78 (E): 1.181 0.286 1.203 -0.716 -0.547 0.391 RESID 79 (L): 6.411 -0.029 -0.241 0.426 -1.365 0.491 RESID 80 (T): -3.207 0.102 1.050 -0.109 0.038 0.267 RESID 81 (N): 1.970 0.180 -0.510 0.037 -0.127 -0.186 RESID 82 (T): -3.463 0.220 1.393 -0.880 0.546 -0.592 RESID 83 (I): -4.821 0.454 0.483 0.501 3.080 -0.435 RESID 84 (N): 0.910 0.258 -0.375 0.133 -0.653 -0.035 RESID 85 (Y): 0.606 0.243 -1.073 -0.585 0.934 0.188 RESID 86 (E): 0.944 -0.084 0.557 -1.218 -1.699 0.365 RESID 87 (I): -3.442 -0.017 -0.259 0.961 0.049 -0.753 RESID 88 (V): 1.509 -0.102 0.274 -0.504 2.274 0.748 RESID 89 (G): -0.171 ----- 0.490 -0.561 ----- 0.135 RESID 90 (A): 4.514 -0.291 1.748 1.575 -2.284 0.357 RESID 91 (N): -1.310 -0.217 -0.451 0.075 0.091 -0.085 RESID 92 (D): -3.428 -0.393 -0.171 0.282 -1.230 -0.113 RESID 93 (L): -1.601 -0.361 0.015 -0.154 -1.456 -0.561 RESID 94 (V): 0.509 -0.545 0.700 1.065 -1.225 0.098 RESID 95 (L): -2.744 -0.268 0.557 -0.249 -0.682 0.164 RESID 96 (M): -1.752 -0.228 -0.109 0.214 0.951 -0.117 RESID 97 (S): -2.738 -0.092 -0.373 -0.200 -0.783 -0.117 RESID 98 (N): 1.319 -0.312 -0.222 -0.089 1.438 0.013 RESID 99 (Q): -1.326 0.479 1.130 0.177 0.156 1.094 RESID 100 (V): -1.205 -0.027 -0.586 -0.981 -0.789 0.086 RESID 101 (Q): 1.483 -0.007 -0.739 0.686 1.448 0.362 RESID 102 (V): 5.065 -0.070 -1.896 -0.834 0.035 -0.010 RESID 103 (Q): -1.096 0.468 -0.602 -0.650 3.319 -0.241 RESID 104 (K): -1.949 -0.023 0.004 -0.797 1.604 0.111 RESID 105 (V): -0.402 0.784 0.456 0.763 -0.853 -0.141 RESID 106 (Y): 1.762 -0.092 -2.010 0.509 1.242 1.591 RESID 107 (V): -0.405 0.060 ----- ----- ----- -0.586 RESID 108 (H): -2.828 -0.471 -0.144 1.112 -0.796 -1.171 RESID 109 (D): -1.065 -0.304 0.709 -0.292 -2.419 -0.222 RESID 110 (E): 2.700 -0.152 -1.739 -1.768 -0.629 -0.193 RESID 111 (N): 0.580 -0.050 -1.013 -0.913 0.108 -0.212 RESID 112 (N): 0.797 -0.181 0.118 0.310 -0.341 -0.105 RESID 113 (L): 1.467 -0.170 0.848 -1.456 -0.849 0.783 RESID 114 (I): 3.361 -0.153 -0.478 -0.757 -0.431 0.119 RESID 115 (G): 2.062 ----- -0.789 -1.675 ----- -0.273 RESID 116 (S): 0.423 0.162 -1.058 -1.185 0.079 0.379 RESID 117 (D): 2.107 0.127 0.110 -0.791 -0.348 0.584 RESID 118 (Q): 2.029 -0.054 -2.334 -0.022 -0.765 0.151 RESID 119 (E): 1.196 -0.271 0.048 0.875 -0.096 0.192 RESID 120 (A): -1.143 0.047 0.654 0.118 0.088 -0.124 RESID 121 (A): -0.717 -0.051 -3.384 0.155 -0.294 -0.049 RESID 122 (Q): 1.656 -0.047 ----- -0.147 -0.886 -0.261 RESID 123 (L): 0.499 -0.148 0.653 -0.584 0.126 0.482 RESID 124 (R): -2.422 -0.109 1.335 0.426 -0.642 -0.146 RESID 125 (S): 1.935 -0.194 2.788 -1.869 -0.666 -0.432 RESID 126 (E): 0.699 -0.156 ----- ----- ----- 0.011 RESID 127 (M): 0.682 -0.564 ----- ----- ----- 0.446 RESID 129 (R): -1.151 -0.138 ----- ----- ----- -0.658 RESID 130 (D): -0.289 -0.099 ----- -0.175 0.484 0.440 RESID 131 (L): 0.849 -0.120 ----- ----- ----- 0.143 RESID 132 (I): 0.515 -0.321 ----- 1.015 -0.044 0.680 RESID 133 (Q): 1.873 -0.078 ----- 0.310 -0.448 0.250 RESID 134 (Q): 1.020 -0.255 ----- 2.025 0.591 0.336 RESID 135 (L): -1.051 -0.405 -0.571 0.671 0.215 -0.261 RESID 136 (S): -1.505 -0.144 ----- 0.671 0.072 0.183 RESID 137 (M): -2.515 -0.147 1.583 -0.029 -0.280 0.406 RESID 138 (R): 0.246 -0.089 1.879 -0.183 -0.499 0.107 RESID 139 (L): 1.649 -0.242 -0.308 0.302 0.716 0.068 RESID 140 (Q): 0.518 -1.055 -1.063 0.546 -0.961 0.342 RESID 141 (A): -4.071 -0.302 1.152 -0.442 0.265 -0.521 RESID 142 (L): 2.572 -0.336 2.206 0.988 -0.967 -0.302 RESID 143 (T): 0.941 -0.026 -0.492 -0.035 -0.714 -0.428 RESID 144 (P): ----- 0.051 ----- 0.160 0.055 ----- RESID 145 (A): -2.629 0.016 ----- -0.528 -0.101 -0.440 RESID 146 (Q): -0.698 -0.322 1.443 0.008 0.169 0.057 RESID 147 (L): 1.866 -0.185 -0.900 0.241 -1.291 0.219 RESID 148 (D): 0.492 -0.008 0.654 -0.997 -0.943 0.021 RESID 149 (E): 0.908 0.140 -0.289 -0.423 -0.427 -0.786 RESID 150 (A): -0.213 0.199 1.130 -0.372 -0.579 0.363 RESID 151 (Q): 2.279 -0.186 -0.623 0.696 -0.437 0.775 RESID 152 (R): -0.029 -0.339 1.510 0.764 0.461 0.369 RESID 153 (Q): -0.199 -0.096 0.604 -0.023 -0.379 0.368 RESID 154 (A): 0.262 0.091 1.448 0.031 0.455 0.569 RESID 155 (E): 0.577 -0.074 2.592 -0.161 -0.414 0.162 RESID 156 (A): -0.148 -0.002 1.707 -0.522 -0.596 -0.531 RESID 157 (K): 0.552 0.023 -0.003 -0.709 -0.970 -0.153 RESID 158 (A): 0.166 -0.011 ----- -0.205 -0.590 -0.115 RESID 159 (K): -0.863 -0.034 ----- -0.138 0.191 -0.044 RESID 160 (A): -0.524 0.106 ----- -1.010 -0.056 -0.654 RESID 161 (E): 0.170 -0.011 ----- -0.983 -0.096 0.068 RESID 162 (A): 0.276 -0.101 1.533 -0.562 -0.171 0.364 RESID 163 (E): -0.325 -0.273 -4.080 -0.501 -0.509 -0.161 RESID 164 (A): 0.385 -0.127 -1.957 -0.093 -0.933 -0.525 RESID 165 (L): 1.580 -0.045 3.416 -0.713 -0.445 0.054 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 154 Average Difference: -0.081 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 169 Average Difference: 0.112 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 127 Average Difference: -0.049 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 149 Average Difference: 0.077 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 141 Average Difference: 0.262 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 156 Average Difference: 0.011 +/- 0.414 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.639 -0.329 RESID 2 (T): CA 61.706 61.706 61.546 0.160 RESID 2 (T): CB 69.609 69.609 69.903 -0.294 RESID 3 (S): N 118.064 118.064 119.515 -1.451 RESID 3 (S): HA 4.359 4.359 4.727 -0.368 RESID 3 (S): CA 58.304 58.304 58.925 -0.621 RESID 3 (S): CB 63.690 63.690 64.839 -1.149 RESID 3 (S): H 8.353 8.353 8.568 -0.215 RESID 4 (G): N 110.234 110.234 113.013 -2.779 RESID 4 (G): C 173.807 173.807 173.525 0.282 RESID 4 (G): CA 45.102 45.102 45.239 -0.137 RESID 4 (G): H 8.297 8.297 8.427 -0.130 RESID 5 (F): N 119.802 119.802 118.243 1.559 RESID 5 (F): HA 4.455 4.455 5.029 -0.574 RESID 5 (F): C 175.572 175.572 174.718 0.854 RESID 5 (F): CA 57.673 57.673 56.650 1.023 RESID 5 (F): CB 39.368 39.368 40.065 -0.697 RESID 5 (F): H 8.001 8.001 7.609 0.392 RESID 6 (Q): N 121.797 121.797 120.875 0.922 RESID 6 (Q): HA 4.152 4.152 4.621 -0.469 RESID 6 (Q): C 175.394 175.394 175.226 0.168 RESID 6 (Q): CA 55.373 55.373 54.685 0.688 RESID 6 (Q): CB 29.344 29.344 31.555 -2.211 RESID 6 (Q): H 8.126 8.126 8.507 -0.381 RESID 7 (L): N 123.090 123.090 119.319 3.771 RESID 7 (L): HA 4.173 4.173 4.588 -0.415 RESID 7 (L): C 177.178 177.178 176.643 0.535 RESID 7 (L): CA 54.949 54.949 55.404 -0.455 RESID 7 (L): CB 42.091 42.091 42.189 -0.098 RESID 7 (L): H 8.069 8.069 8.170 -0.101 RESID 8 (R): N 121.287 121.287 119.111 2.176 RESID 8 (R): HA 4.212 4.212 4.656 -0.444 RESID 8 (R): C 176.619 176.619 176.518 0.101 RESID 8 (R): CA 55.897 55.897 55.055 0.842 RESID 8 (R): CB 30.661 30.661 31.702 -1.041 RESID 8 (R): H 8.186 8.186 8.703 -0.517 RESID 9 (G): N 109.515 109.515 110.633 -1.118 RESID 9 (G): C 174.132 174.132 174.292 -0.160 RESID 9 (G): CA 45.028 45.028 44.970 0.058 RESID 9 (G): H 8.300 8.300 8.581 -0.281 RESID 10 (L): N 121.183 121.183 121.986 -0.803 RESID 10 (L): HA 4.198 4.198 4.332 -0.134 RESID 10 (L): C 178.097 178.097 177.853 0.244 RESID 10 (L): CA 55.038 55.038 56.056 -1.018 RESID 10 (L): CB 42.136 42.136 42.178 -0.042 RESID 10 (L): H 8.073 8.073 7.812 0.261 RESID 11 (G): N 108.847 108.847 112.036 -3.189 RESID 11 (G): C 174.052 174.052 173.329 0.723 RESID 11 (G): CA 45.232 45.232 44.883 0.349 RESID 11 (G): H 8.336 8.336 8.371 -0.035 RESID 12 (D): N 120.222 120.222 121.594 -1.372 RESID 12 (D): HA 4.468 4.468 4.748 -0.280 RESID 12 (D): C 176.006 176.006 175.932 0.074 RESID 12 (D): CA 54.242 54.242 53.334 0.908 RESID 12 (D): CB 41.060 41.060 42.176 -1.116 RESID 12 (D): H 8.022 8.022 7.954 0.068 RESID 13 (A): N 123.447 123.447 125.527 -2.080 RESID 13 (A): HA 4.162 4.162 4.657 -0.495 RESID 13 (A): C 177.090 177.090 176.224 0.866 RESID 13 (A): CA 52.277 52.277 51.400 0.877 RESID 13 (A): CB 19.080 19.080 20.216 -1.136 RESID 13 (A): H 7.995 7.995 8.292 -0.297 RESID 14 (Q): N 118.303 118.303 118.942 -0.639 RESID 14 (Q): HA 4.168 4.168 4.629 -0.461 RESID 14 (Q): C 175.612 175.612 174.235 1.377 RESID 14 (Q): CA 55.507 55.507 55.108 0.399 RESID 14 (Q): CB 29.694 29.694 29.973 -0.279 RESID 14 (Q): H 8.059 8.059 8.076 -0.017 RESID 15 (F): N 120.772 120.772 119.479 1.293 RESID 15 (F): HA 4.478 4.478 4.852 -0.374 RESID 15 (F): C 175.191 175.191 176.568 -1.377 RESID 15 (F): CA 57.533 57.533 56.507 1.026 RESID 15 (F): CB 39.711 39.711 40.306 -0.595 RESID 15 (F): H 8.393 8.393 8.511 -0.118 RESID 16 (A): N 124.369 124.369 123.700 0.669 RESID 16 (A): HA 4.280 4.280 4.230 0.050 RESID 16 (A): C 178.344 178.344 177.248 1.096 RESID 16 (A): CA 52.709 52.709 53.632 -0.923 RESID 16 (A): CB 19.694 19.694 18.990 0.704 RESID 16 (A): H 8.360 8.360 8.656 -0.296 RESID 17 (L): N 118.975 118.975 118.326 0.649 RESID 17 (L): HA 4.152 4.152 4.466 -0.314 RESID 17 (L): C 175.721 175.721 176.894 -1.173 RESID 17 (L): CA 54.861 54.861 54.784 0.077 RESID 17 (L): CB 42.144 42.144 43.595 -1.451 RESID 17 (L): H 8.024 8.024 8.123 -0.099 RESID 18 (K): N 119.377 119.377 117.712 1.665 RESID 18 (K): HA 4.270 4.270 4.487 -0.217 RESID 18 (K): C 176.878 176.878 175.113 1.765 RESID 18 (K): CA 56.104 56.104 56.614 -0.510 RESID 18 (K): CB 33.190 33.190 34.019 -0.829 RESID 18 (K): H 8.336 8.336 8.453 -0.117 RESID 19 (E): N 116.692 116.692 118.739 -2.047 RESID 19 (E): HA 5.536 5.536 5.714 -0.178 RESID 19 (E): C 174.309 174.309 174.970 -0.661 RESID 19 (E): CA 54.139 54.139 54.658 -0.519 RESID 19 (E): CB 33.104 33.104 32.672 0.432 RESID 19 (E): H 7.583 7.583 7.756 -0.173 RESID 20 (I): N 118.582 118.582 121.889 -3.307 RESID 20 (I): HA 4.134 4.134 4.692 -0.558 RESID 20 (I): C 170.838 170.838 173.315 -2.477 RESID 20 (I): CA 59.802 59.802 59.722 0.080 RESID 20 (I): CB 41.892 41.892 42.240 -0.348 RESID 20 (I): H 8.576 8.576 8.094 0.482 RESID 21 (D): N 124.133 124.133 128.069 -3.936 RESID 21 (D): HA 4.911 4.911 5.277 -0.366 RESID 21 (D): C 175.743 175.743 174.802 0.941 RESID 21 (D): CA 52.395 52.395 52.513 -0.118 RESID 21 (D): CB 42.369 42.369 42.765 -0.396 RESID 21 (D): H 7.474 7.474 8.158 -0.684 RESID 22 (V): N 124.603 124.603 126.877 -2.274 RESID 22 (V): HA 4.875 4.875 4.402 0.473 RESID 22 (V): C 173.856 173.856 174.610 -0.754 RESID 22 (V): CA 61.099 61.099 61.640 -0.541 RESID 22 (V): CB 33.753 33.753 32.318 1.435 RESID 22 (V): H 7.617 7.617 8.528 -0.911 RESID 23 (S): N 120.815 120.815 121.609 -0.794 RESID 23 (S): HA 4.492 4.492 4.816 -0.324 RESID 23 (S): C 173.878 173.878 172.332 1.546 RESID 23 (S): CA 56.950 56.950 56.614 0.336 RESID 23 (S): CB 65.420 65.420 65.918 -0.498 RESID 23 (S): H 8.836 8.836 8.483 0.353 RESID 24 (A): HA 4.772 4.772 5.016 -0.243 RESID 24 (A): CA 51.198 51.198 50.186 1.012 RESID 24 (A): CB 22.581 22.581 21.264 1.317 RESID 24 (A): H 8.473 8.473 8.497 -0.024 RESID 25 (R): N 119.634 119.634 125.091 -5.457 RESID 25 (R): HA 4.233 4.233 4.124 0.109 RESID 25 (R): H 8.114 8.114 8.644 -0.530 RESID 27 (A): HA 4.216 4.216 4.498 -0.282 RESID 27 (A): CA 52.094 52.094 51.672 0.422 RESID 27 (A): CB 19.777 19.777 21.727 -1.950 RESID 27 (A): H 7.639 7.639 7.598 0.041 RESID 28 (Y): N 120.159 120.159 118.041 2.118 RESID 28 (Y): HA 4.565 4.565 4.778 -0.213 RESID 28 (Y): CA 56.894 56.894 57.138 -0.244 RESID 28 (Y): CB 37.977 37.977 39.493 -1.516 RESID 28 (Y): H 8.322 8.322 7.739 0.583 RESID 29 (G): N 121.412 121.412 111.176 10.236 RESID 29 (G): CA 38.585 38.585 45.322 -6.737 RESID 29 (G): H 7.987 7.987 8.696 -0.709 RESID 30 (P): HA 4.130 4.130 4.685 -0.555 RESID 30 (P): CA 64.975 64.975 62.371 2.604 RESID 30 (P): CB 31.632 31.632 31.704 -0.072 RESID 31 (T): N 114.835 114.835 110.902 3.933 RESID 31 (T): HA 3.545 3.545 3.999 -0.454 RESID 31 (T): CA 66.623 66.623 64.607 2.016 RESID 31 (T): CB 67.322 67.322 68.472 -1.150 RESID 31 (T): H 7.504 7.504 8.331 -0.827 RESID 32 (V): HA 3.188 3.188 3.779 -0.591 RESID 32 (V): CA 66.662 66.662 64.550 2.112 RESID 32 (V): CB 31.100 31.100 31.648 -0.548 RESID 33 (R): N 118.871 118.871 119.915 -1.044 RESID 33 (R): H 7.705 7.705 7.966 -0.262 RESID 35 (L): N 122.452 122.452 121.418 1.034 RESID 35 (L): HA 3.913 3.913 3.845 0.068 RESID 35 (L): CA 57.953 57.953 58.416 -0.463 RESID 35 (L): CB 41.577 41.577 41.352 0.224 RESID 35 (L): H 8.414 8.414 7.660 0.754 RESID 36 (K): N 118.602 118.602 119.274 -0.672 RESID 36 (K): HA 3.629 3.629 3.808 -0.179 RESID 36 (K): C 177.646 177.646 178.877 -1.231 RESID 36 (K): CA 61.032 61.032 59.857 1.175 RESID 36 (K): CB 32.121 32.121 32.176 -0.055 RESID 36 (K): H 8.346 8.346 7.591 0.755 RESID 37 (E): N 116.535 116.535 118.640 -2.105 RESID 37 (E): HA 3.938 3.938 3.996 -0.058 RESID 37 (E): C 178.917 178.917 179.025 -0.108 RESID 37 (E): CA 59.299 59.299 59.498 -0.200 RESID 37 (E): CB 29.525 29.525 29.618 -0.093 RESID 37 (E): H 7.882 7.882 7.912 -0.030 RESID 38 (T): N 115.777 115.777 117.244 -1.467 RESID 38 (T): HA 3.885 3.885 3.916 -0.031 RESID 38 (T): C 177.078 177.078 176.863 0.215 RESID 38 (T): CA 67.083 67.083 66.504 0.579 RESID 38 (T): CB 68.602 68.602 68.796 -0.194 RESID 38 (T): H 7.840 7.840 8.277 -0.437 RESID 39 (L): N 122.781 122.781 120.530 2.251 RESID 39 (L): HA 3.608 3.608 3.861 -0.253 RESID 39 (L): C 179.367 179.367 178.374 0.993 RESID 39 (L): CA 58.165 58.165 57.694 0.471 RESID 39 (L): CB 40.534 40.534 41.573 -1.039 RESID 39 (L): H 8.194 8.194 8.516 -0.322 RESID 40 (E): N 120.310 120.310 119.927 0.383 RESID 40 (E): HA 4.336 4.336 4.360 -0.024 RESID 40 (E): C 177.682 177.682 179.507 -1.825 RESID 40 (E): H 8.438 8.438 8.232 0.206 RESID 41 (N): N 118.529 118.529 117.492 1.037 RESID 41 (N): HA 4.474 4.474 4.702 -0.228 RESID 41 (N): C 176.560 176.560 175.917 0.643 RESID 41 (N): CA 55.122 55.122 55.019 0.103 RESID 41 (N): CB 38.070 38.070 38.889 -0.819 RESID 41 (N): H 8.194 8.194 7.943 0.251 RESID 42 (S): N 114.049 114.049 114.525 -0.476 RESID 42 (S): HA 4.528 4.528 4.694 -0.166 RESID 42 (S): C 173.557 173.557 174.524 -0.967 RESID 42 (S): CA 58.546 58.546 57.606 0.940 RESID 42 (S): CB 64.011 64.011 64.073 -0.062 RESID 42 (S): H 7.498 7.498 7.474 0.024 RESID 43 (G): N 106.802 106.802 109.669 -2.867 RESID 43 (G): C 173.686 173.686 173.934 -0.248 RESID 43 (G): CA 45.214 45.214 45.454 -0.240 RESID 43 (G): H 7.611 7.611 7.582 0.029 RESID 44 (V): N 122.979 122.979 120.646 2.333 RESID 44 (V): HA 3.568 3.568 4.257 -0.689 RESID 44 (V): C 174.252 174.252 174.261 -0.009 RESID 44 (V): CA 61.475 61.475 61.314 0.161 RESID 44 (V): CB 32.304 32.304 34.093 -1.789 RESID 44 (V): H 7.590 7.590 7.695 -0.105 RESID 45 (K): N 126.342 126.342 128.119 -1.777 RESID 45 (K): HA 4.194 4.194 4.847 -0.653 RESID 45 (K): C 175.256 175.256 174.284 0.972 RESID 45 (K): CA 55.634 55.634 55.251 0.383 RESID 45 (K): CB 32.767 32.767 34.621 -1.854 RESID 45 (K): H 7.809 7.809 8.565 -0.756 RESID 46 (V): N 128.519 128.519 125.629 2.890 RESID 46 (V): HA 5.094 5.094 4.910 0.184 RESID 46 (V): C 176.486 176.486 175.452 1.034 RESID 46 (V): CA 60.630 60.630 60.780 -0.150 RESID 46 (V): CB 30.644 30.644 33.950 -3.306 RESID 46 (V): H 8.546 8.546 8.680 -0.134 RESID 47 (T): N 122.092 122.092 121.004 1.088 RESID 47 (T): HA 4.745 4.745 4.782 -0.037 RESID 47 (T): C 173.200 173.200 174.600 -1.400 RESID 47 (T): CA 58.111 58.111 59.469 -1.358 RESID 47 (T): CB 68.945 68.945 70.856 -1.911 RESID 47 (T): H 8.209 8.209 8.218 -0.009 RESID 48 (S): N 121.789 121.789 117.178 4.611 RESID 48 (S): HA 4.182 4.182 4.658 -0.476 RESID 48 (S): CA 59.922 59.922 60.440 -0.518 RESID 48 (S): CB 62.687 62.687 63.451 -0.764 RESID 48 (S): H 8.488 8.488 8.551 -0.063 RESID 49 (N): N 117.861 117.861 118.877 -1.016 RESID 49 (N): HA 4.619 4.619 4.809 -0.190 RESID 49 (N): CA 52.669 52.669 52.383 0.286 RESID 49 (N): CB 38.134 38.134 38.896 -0.762 RESID 49 (N): H 7.971 7.971 7.715 0.256 RESID 50 (A): N 122.951 122.951 123.512 -0.561 RESID 50 (A): HA 4.150 4.150 4.445 -0.295 RESID 50 (A): C 175.233 175.233 176.031 -0.798 RESID 50 (A): CA 50.398 50.398 50.072 0.326 RESID 50 (A): CB 18.450 18.450 18.481 -0.031 RESID 50 (A): H 6.921 6.921 7.677 -0.756 RESID 51 (P): HA 4.028 4.028 4.158 -0.130 RESID 51 (P): CA 63.151 63.151 63.810 -0.659 RESID 51 (P): CB 31.212 31.212 32.204 -0.992 RESID 52 (Y): N 112.004 112.004 115.655 -3.651 RESID 52 (Y): HA 5.101 5.101 5.196 -0.095 RESID 52 (Y): C 174.249 174.249 174.566 -0.317 RESID 52 (Y): CA 55.799 55.799 56.193 -0.394 RESID 52 (Y): CB 40.342 40.342 41.371 -1.029 RESID 52 (Y): H 6.445 6.445 7.442 -0.997 RESID 53 (H): N 118.392 118.392 120.053 -1.661 RESID 53 (H): HA 4.968 4.968 4.911 0.057 RESID 53 (H): C 173.140 173.140 174.099 -0.959 RESID 53 (H): CA 53.622 53.622 55.114 -1.492 RESID 53 (H): CB 29.736 29.736 32.280 -2.544 RESID 53 (H): H 9.062 9.062 9.246 -0.184 RESID 54 (L): N 127.637 127.637 127.158 0.479 RESID 54 (L): HA 4.970 4.970 5.117 -0.147 RESID 54 (L): C 173.710 173.710 174.762 -1.052 RESID 54 (L): CA 54.094 54.094 53.407 0.687 RESID 54 (L): CB 42.933 42.933 43.955 -1.022 RESID 54 (L): H 9.400 9.400 8.859 0.541 RESID 55 (V): N 127.777 127.777 124.784 2.993 RESID 55 (V): HA 4.471 4.471 5.155 -0.684 RESID 55 (V): C 176.429 176.429 174.713 1.716 RESID 55 (V): CA 60.351 60.351 59.529 0.822 RESID 55 (V): CB 33.745 33.745 32.904 0.841 RESID 55 (V): H 9.320 9.320 8.699 0.621 RESID 56 (L): N 126.821 126.821 129.394 -2.573 RESID 56 (L): HA 4.472 4.472 4.859 -0.387 RESID 56 (L): C 175.541 175.541 177.297 -1.756 RESID 56 (L): CA 54.196 54.196 55.144 -0.948 RESID 56 (L): CB 39.330 39.330 41.403 -2.072 RESID 56 (L): H 8.955 8.955 8.756 0.199 RESID 57 (V): N 125.958 125.958 126.076 -0.118 RESID 57 (V): HA 3.651 3.651 4.217 -0.566 RESID 57 (V): C 175.937 175.937 176.080 -0.143 RESID 57 (V): CA 65.134 65.134 63.953 1.181 RESID 57 (V): CB 32.593 32.593 32.584 0.009 RESID 57 (V): H 8.442 8.442 8.960 -0.518 RESID 58 (R): N 115.546 115.546 117.620 -2.074 RESID 58 (R): HA 4.490 4.490 4.610 -0.120 RESID 58 (R): C 173.341 173.341 173.748 -0.407 RESID 58 (R): CA 57.178 57.178 54.856 2.321 RESID 58 (R): CB 33.209 33.209 33.786 -0.577 RESID 58 (R): H 7.449 7.449 7.580 -0.131 RESID 59 (E): N 125.444 125.444 122.820 2.624 RESID 59 (E): HA 4.541 4.541 5.453 -0.912 RESID 59 (E): C 174.245 174.245 174.481 -0.236 RESID 59 (E): CA 54.957 54.957 54.968 -0.011 RESID 59 (E): CB 32.329 32.329 32.708 -0.379 RESID 59 (E): H 8.128 8.128 8.428 -0.300 RESID 60 (D): N 124.104 124.104 123.922 0.182 RESID 60 (D): HA 5.012 5.012 4.821 0.191 RESID 60 (D): C 174.654 174.654 175.311 -0.657 RESID 60 (D): CA 53.142 53.142 54.058 -0.916 RESID 60 (D): CB 44.827 44.827 43.205 1.622 RESID 60 (D): H 8.773 8.773 8.845 -0.072 RESID 61 (N): N 122.730 122.730 120.850 1.880 RESID 61 (N): HA 5.374 5.374 4.891 0.483 RESID 61 (N): CA 52.700 52.700 52.835 -0.135 RESID 61 (N): CB 41.045 41.045 39.248 1.797 RESID 61 (N): H 8.577 8.577 8.656 -0.079 RESID 62 (Q): N 120.643 120.643 124.202 -3.559 RESID 62 (Q): HA 5.380 5.380 4.477 0.903 RESID 62 (Q): C 174.863 174.863 174.334 0.529 RESID 62 (Q): H 8.751 8.751 7.874 0.877 RESID 63 (Q): N 122.150 122.150 124.675 -2.525 RESID 63 (Q): HA 5.290 5.290 4.410 0.880 RESID 63 (Q): C 174.012 174.012 174.863 -0.851 RESID 63 (Q): CA 54.792 54.792 55.368 -0.577 RESID 63 (Q): CB 31.672 31.672 29.654 2.018 RESID 63 (Q): H 8.645 8.645 8.577 0.068 RESID 64 (R): N 122.735 122.735 125.577 -2.842 RESID 64 (R): HA 4.785 4.785 4.754 0.031 RESID 64 (R): C 174.956 174.956 174.949 0.007 RESID 64 (R): H 8.752 8.752 8.624 0.128 RESID 65 (T): N 119.873 119.873 114.073 5.800 RESID 65 (T): HA 4.380 4.380 4.781 -0.401 RESID 65 (T): C 174.269 174.269 175.808 -1.539 RESID 65 (T): CA 62.358 62.358 61.115 1.243 RESID 65 (T): CB 69.224 69.224 69.832 -0.607 RESID 65 (T): H 8.724 8.724 8.354 0.370 RESID 66 (V): N 124.436 124.436 119.731 4.705 RESID 66 (V): HA 3.990 3.990 4.131 -0.141 RESID 66 (V): C 175.264 175.264 175.820 -0.556 RESID 66 (V): CA 61.905 61.905 61.837 0.069 RESID 66 (V): CB 33.196 33.196 32.032 1.164 RESID 66 (V): H 8.432 8.432 8.542 -0.110 RESID 67 (S): N 115.742 115.742 113.034 2.708 RESID 67 (S): HA 4.390 4.390 3.970 0.420 RESID 67 (S): C 173.446 173.446 172.483 0.963 RESID 67 (S): CA 57.238 57.238 60.092 -2.854 RESID 67 (S): CB 63.944 63.944 62.633 1.311 RESID 67 (S): H 7.786 7.786 7.947 -0.161 RESID 68 (Y): N 122.316 122.316 117.319 4.997 RESID 68 (Y): HA 4.637 4.637 4.739 -0.102 RESID 68 (Y): C 176.250 176.250 174.139 2.111 RESID 68 (Y): CA 57.300 57.300 56.632 0.668 RESID 68 (Y): CB 39.203 39.203 39.974 -0.771 RESID 68 (Y): H 8.319 8.319 7.639 0.680 RESID 69 (T): N 115.073 115.073 117.261 -2.188 RESID 69 (T): HA 4.183 4.183 4.623 -0.440 RESID 69 (T): C 175.237 175.237 175.020 0.217 RESID 69 (T): CA 61.799 61.799 60.819 0.980 RESID 69 (T): CB 69.556 69.556 68.734 0.822 RESID 69 (T): H 8.396 8.396 8.340 0.056 RESID 70 (G): N 110.945 110.945 116.635 -5.690 RESID 70 (G): C 174.230 174.230 173.985 0.245 RESID 70 (G): CA 45.537 45.537 45.206 0.331 RESID 70 (G): H 8.011 8.011 8.766 -0.755 RESID 71 (S): N 114.877 114.877 116.645 -1.768 RESID 71 (S): HA 4.310 4.310 4.479 -0.169 RESID 71 (S): C 174.328 174.328 173.951 0.377 RESID 71 (S): CA 57.934 57.934 58.518 -0.584 RESID 71 (S): CB 63.469 63.469 64.961 -1.492 RESID 71 (S): H 7.956 7.956 8.490 -0.534 RESID 72 (A): N 124.801 124.801 124.615 0.186 RESID 72 (A): HA 4.153 4.153 4.239 -0.086 RESID 72 (A): C 177.606 177.606 177.632 -0.026 RESID 72 (A): CA 52.640 52.640 51.041 1.599 RESID 72 (A): CB 18.699 18.699 19.623 -0.924 RESID 72 (A): H 8.275 8.275 7.665 0.610 RESID 73 (R): N 117.620 117.620 119.535 -1.915 RESID 73 (R): HA 4.171 4.171 4.049 0.122 RESID 73 (R): C 176.083 176.083 176.934 -0.851 RESID 73 (R): CA 55.869 55.869 56.280 -0.411 RESID 73 (R): CB 30.504 30.504 28.491 2.013 RESID 73 (R): H 7.976 7.976 8.465 -0.489 RESID 74 (G): N 108.468 108.468 108.180 0.288 RESID 74 (G): C 172.603 172.603 174.115 -1.512 RESID 74 (G): H 7.846 7.846 7.929 -0.083 RESID 75 (A): N 123.096 123.096 120.399 2.697 RESID 75 (A): HA 4.283 4.283 4.650 -0.367 RESID 75 (A): CA 51.829 51.829 50.778 1.051 RESID 75 (A): CB 20.165 20.165 20.912 -0.747 RESID 75 (A): H 8.083 8.083 7.785 0.298 RESID 76 (E): N 119.605 119.605 118.041 1.564 RESID 76 (E): HA 4.324 4.324 4.107 0.217 RESID 76 (E): C 175.019 175.019 175.824 -0.805 RESID 76 (E): H 7.982 7.982 8.191 -0.209 RESID 77 (F): N 121.913 121.913 117.245 4.668 RESID 77 (F): HA 5.114 5.114 4.759 0.355 RESID 77 (F): C 173.621 173.621 174.253 -0.632 RESID 77 (F): CA 55.713 55.713 57.269 -1.556 RESID 77 (F): CB 42.341 42.341 42.922 -0.581 RESID 77 (F): H 8.884 8.884 7.574 1.310 RESID 78 (E): N 121.292 121.292 119.548 1.744 RESID 78 (E): HA 4.945 4.945 4.958 -0.013 RESID 78 (E): C 175.562 175.562 174.626 0.936 RESID 78 (E): CA 54.596 54.596 55.794 -1.198 RESID 78 (E): CB 33.447 33.447 34.071 -0.624 RESID 78 (E): H 9.108 9.108 8.633 0.475 RESID 79 (L): N 131.195 131.195 124.239 6.956 RESID 79 (L): HA 5.170 5.170 4.654 0.516 RESID 79 (L): C 175.730 175.730 175.350 0.380 RESID 79 (L): CA 53.741 53.741 54.009 -0.268 RESID 79 (L): CB 43.627 43.627 45.346 -1.719 RESID 79 (L): H 9.534 9.534 9.145 0.389 RESID 80 (T): N 116.461 116.461 117.054 -0.593 RESID 80 (T): HA 5.072 5.072 4.977 0.095 RESID 80 (T): C 173.854 173.854 173.207 0.647 RESID 80 (T): CA 61.613 61.613 61.451 0.162 RESID 80 (T): CB 71.007 71.007 71.259 -0.252 RESID 80 (T): H 8.533 8.533 8.176 0.357 RESID 81 (N): N 127.035 127.035 124.085 2.950 RESID 81 (N): HA 5.582 5.582 5.425 0.157 RESID 81 (N): C 173.309 173.309 174.172 -0.863 RESID 81 (N): CA 51.878 51.878 52.797 -0.919 RESID 81 (N): CB 42.000 42.000 42.505 -0.505 RESID 81 (N): H 8.817 8.817 9.128 -0.311 RESID 82 (T): N 118.340 118.340 119.064 -0.724 RESID 82 (T): HA 5.222 5.222 5.004 0.218 RESID 82 (T): C 174.330 174.330 173.005 1.325 RESID 82 (T): CA 60.911 60.911 62.086 -1.175 RESID 82 (T): CB 71.607 71.607 70.864 0.743 RESID 82 (T): H 8.594 8.594 8.497 0.097 RESID 83 (I): N 122.912 122.912 127.605 -4.693 RESID 83 (I): HA 4.900 4.900 4.710 0.190 RESID 83 (I): C 174.633 174.633 174.228 0.405 RESID 83 (I): CA 60.624 60.624 59.797 0.827 RESID 83 (I): CB 42.031 42.031 39.535 2.496 RESID 83 (I): H 8.867 8.867 9.196 -0.329 RESID 84 (N): N 126.491 126.491 125.703 0.788 RESID 84 (N): HA 5.207 5.207 4.917 0.290 RESID 84 (N): C 173.972 173.972 174.151 -0.179 RESID 84 (N): CA 52.704 52.704 52.925 -0.221 RESID 84 (N): CB 40.130 40.130 40.543 -0.413 RESID 84 (N): H 8.782 8.782 9.075 -0.293 RESID 85 (Y): N 120.162 120.162 118.802 1.360 RESID 85 (Y): HA 5.731 5.731 5.619 0.112 RESID 85 (Y): C 172.303 172.303 173.621 -1.318 RESID 85 (Y): CA 55.193 55.193 55.610 -0.417 RESID 85 (Y): CB 42.431 42.431 41.671 0.760 RESID 85 (Y): H 8.895 8.895 8.761 0.134 RESID 86 (E): N 118.783 118.783 117.857 0.926 RESID 86 (E): HA 5.003 5.003 5.039 -0.036 RESID 86 (E): C 175.468 175.468 174.952 0.516 RESID 86 (E): CA 53.763 53.763 54.998 -1.235 RESID 86 (E): CB 33.572 33.572 35.155 -1.583 RESID 86 (E): H 9.161 9.161 8.562 0.599 RESID 87 (I): N 119.716 119.716 123.438 -3.722 RESID 87 (I): HA 5.164 5.164 5.172 -0.008 RESID 87 (I): C 174.776 174.776 175.089 -0.313 RESID 87 (I): CA 59.359 59.359 58.224 1.135 RESID 87 (I): CB 37.917 37.917 37.693 0.224 RESID 87 (I): H 8.490 8.490 9.150 -0.660 RESID 88 (V): N 129.762 129.762 128.705 1.057 RESID 88 (V): HA 4.742 4.742 4.721 0.021 RESID 88 (V): C 176.193 176.193 176.119 0.074 RESID 88 (V): CA 60.898 60.898 61.601 -0.703 RESID 88 (V): CB 35.056 35.056 32.416 2.639 RESID 88 (V): H 9.662 9.662 8.752 0.910 RESID 89 (G): N 114.762 114.762 114.679 0.083 RESID 89 (G): C 173.163 173.163 173.073 0.090 RESID 89 (G): CA 43.544 43.544 43.072 0.472 RESID 89 (G): H 8.925 8.925 9.146 -0.221 RESID 90 (A): N 125.419 125.419 121.216 4.203 RESID 90 (A): HA 4.220 4.220 4.050 0.170 RESID 90 (A): C 178.666 178.666 178.083 0.583 RESID 90 (A): CA 52.315 52.315 53.026 -0.711 RESID 90 (A): CB 18.586 18.586 19.137 -0.551 RESID 90 (A): H 8.218 8.218 8.368 -0.150 RESID 91 (N): N 114.731 114.731 115.944 -1.213 RESID 91 (N): HA 4.171 4.171 4.338 -0.167 RESID 91 (N): C 173.716 173.716 174.384 -0.668 RESID 91 (N): CA 54.306 54.306 54.629 -0.323 RESID 91 (N): CB 36.930 36.930 37.075 -0.145 RESID 91 (N): H 8.834 8.834 8.882 -0.048 RESID 92 (D): N 110.149 110.149 112.861 -2.712 RESID 92 (D): HA 3.812 3.812 4.100 -0.288 RESID 92 (D): C 175.028 175.028 174.891 0.137 RESID 92 (D): CA 55.519 55.519 55.325 0.194 RESID 92 (D): CB 39.173 39.173 39.409 -0.236 RESID 92 (D): H 8.272 8.272 8.174 0.098 RESID 93 (L): N 119.334 119.334 121.955 -2.621 RESID 93 (L): HA 4.171 4.171 4.521 -0.350 RESID 93 (L): C 175.940 175.940 175.751 0.189 RESID 93 (L): CA 54.728 54.728 55.203 -0.475 RESID 93 (L): CB 42.249 42.249 43.548 -1.299 RESID 93 (L): H 7.043 7.043 7.568 -0.525 RESID 94 (V): N 125.271 125.271 126.969 -1.698 RESID 94 (V): HA 3.713 3.713 4.128 -0.415 RESID 94 (V): C 175.993 175.993 176.227 -0.234 RESID 94 (V): CA 64.195 64.195 63.852 0.343 RESID 94 (V): CB 31.253 31.253 31.842 -0.589 RESID 94 (V): H 8.502 8.502 8.471 0.031 RESID 95 (L): N 127.142 127.142 129.464 -2.322 RESID 95 (L): HA 4.159 4.159 4.370 -0.211 RESID 95 (L): C 177.361 177.361 176.641 0.720 RESID 95 (L): CA 55.684 55.684 56.576 -0.892 RESID 95 (L): CB 42.454 42.454 42.908 -0.454 RESID 95 (L): H 9.377 9.377 9.213 0.164 RESID 96 (M): N 112.901 112.901 111.937 0.964 RESID 96 (M): HA 4.532 4.532 4.816 -0.284 RESID 96 (M): C 173.518 173.518 173.874 -0.356 RESID 96 (M): CA 54.981 54.981 54.974 0.007 RESID 96 (M): CB 36.740 36.740 36.614 0.126 RESID 96 (M): H 7.480 7.480 7.591 -0.111 RESID 97 (S): N 115.785 115.785 116.977 -1.192 RESID 97 (S): HA 4.844 4.844 4.943 -0.099 RESID 97 (S): C 172.748 172.748 173.128 -0.380 RESID 97 (S): CA 56.707 56.707 57.088 -0.381 RESID 97 (S): CB 64.406 64.406 65.258 -0.852 RESID 97 (S): H 8.326 8.326 8.489 -0.163 RESID 98 (N): N 122.291 122.291 120.832 1.459 RESID 98 (N): HA 4.498 4.498 4.791 -0.293 RESID 98 (N): C 172.093 172.093 172.121 -0.028 RESID 98 (N): CA 52.115 52.115 52.598 -0.483 RESID 98 (N): CB 42.543 42.543 41.742 0.801 RESID 98 (N): H 8.071 8.071 8.302 -0.231 RESID 99 (Q): N 117.458 117.458 118.519 -1.061 RESID 99 (Q): HA 5.498 5.498 4.842 0.656 RESID 99 (Q): C 175.264 175.264 173.930 1.334 RESID 99 (Q): CA 54.123 54.123 54.169 -0.046 RESID 99 (Q): CB 32.595 32.595 32.201 0.394 RESID 99 (Q): H 9.254 9.254 8.228 1.026 RESID 100 (V): N 116.230 116.230 115.478 0.752 RESID 100 (V): HA 4.677 4.677 4.589 0.088 RESID 100 (V): C 173.634 173.634 174.546 -0.912 RESID 100 (V): CA 59.652 59.652 60.130 -0.478 RESID 100 (V): CB 34.169 34.169 34.407 -0.238 RESID 100 (V): H 8.727 8.727 8.689 0.038 RESID 101 (Q): N 122.155 122.155 121.456 0.699 RESID 101 (Q): HA 5.372 5.372 5.317 0.055 RESID 101 (Q): C 173.897 173.897 174.120 -0.223 RESID 101 (Q): CA 54.764 54.764 54.184 0.580 RESID 101 (Q): CB 34.185 34.185 32.640 1.545 RESID 101 (Q): H 8.600 8.600 8.237 0.363 RESID 102 (V): N 121.390 121.390 119.666 1.724 RESID 102 (V): HA 4.478 4.478 4.393 0.085 RESID 102 (V): C 172.571 172.571 173.838 -1.267 RESID 102 (V): CA 60.239 60.239 61.334 -1.095 RESID 102 (V): CB 35.081 35.081 36.357 -1.276 RESID 102 (V): H 8.599 8.599 8.148 0.451 RESID 103 (Q): N 124.059 124.059 126.495 -2.436 RESID 103 (Q): HA 5.609 5.609 4.974 0.635 RESID 103 (Q): C 174.976 174.976 174.615 0.361 RESID 103 (Q): CA 54.219 54.219 54.570 -0.351 RESID 103 (Q): CB 33.577 33.577 30.540 3.038 RESID 103 (Q): H 8.321 8.321 8.578 -0.257 RESID 104 (K): N 123.508 123.508 126.610 -3.102 RESID 104 (K): HA 4.657 4.657 4.765 -0.108 RESID 104 (K): C 174.236 174.236 174.757 -0.521 RESID 104 (K): CA 54.326 54.326 54.033 0.293 RESID 104 (K): CB 37.702 37.702 34.611 3.091 RESID 104 (K): H 8.919 8.919 8.531 0.388 RESID 105 (V): N 121.315 121.315 122.983 -1.668 RESID 105 (V): HA 5.112 5.112 4.492 0.620 RESID 105 (V): C 175.505 175.505 175.173 0.332 RESID 105 (V): CA 60.630 60.630 60.868 -0.238 RESID 105 (V): CB 33.812 33.812 33.672 0.140 RESID 105 (V): H 8.260 8.260 8.623 -0.363 RESID 106 (Y): N 126.079 126.079 128.931 -2.852 RESID 106 (Y): HA 4.810 4.810 4.726 0.084 RESID 106 (Y): C 172.305 172.305 175.444 -3.139 RESID 106 (Y): CA 56.004 56.004 56.055 -0.051 RESID 106 (Y): CB 41.395 41.395 39.478 1.917 RESID 106 (Y): H 9.063 9.063 9.151 -0.088 RESID 107 (V): N 122.345 122.345 125.721 -3.376 RESID 107 (V): HA 4.317 4.317 3.967 0.350 RESID 107 (V): H 8.061 8.061 8.858 -0.797 RESID 108 (H): N 126.177 126.177 128.344 -2.167 RESID 108 (H): HA 4.519 4.519 4.755 -0.236 RESID 108 (H): C 173.558 173.558 174.682 -1.124 RESID 108 (H): CA 55.670 55.670 54.997 0.673 RESID 108 (H): CB 31.110 31.110 31.104 0.006 RESID 108 (H): H 8.704 8.704 9.115 -0.411 RESID 109 (D): N 126.532 126.532 127.635 -1.103 RESID 109 (D): HA 4.477 4.477 4.575 -0.098 RESID 109 (D): C 176.580 176.580 176.802 -0.222 RESID 109 (D): CA 52.732 52.732 54.541 -1.809 RESID 109 (D): CB 41.649 41.649 42.527 -0.878 RESID 109 (D): H 8.189 8.189 8.012 0.177 RESID 110 (E): N 123.526 123.526 124.791 -1.265 RESID 110 (E): HA 3.909 3.909 4.089 -0.180 RESID 110 (E): C 176.637 176.637 177.434 -0.797 RESID 110 (E): CA 57.604 57.604 59.201 -1.597 RESID 110 (E): CB 29.328 29.328 30.041 -0.713 RESID 110 (E): H 8.583 8.583 8.805 -0.222 RESID 111 (N): N 116.052 116.052 114.970 1.082 RESID 111 (N): HA 4.560 4.560 4.651 -0.091 RESID 111 (N): C 174.960 174.960 176.638 -1.678 RESID 111 (N): CA 53.556 53.556 53.988 -0.432 RESID 111 (N): CB 38.658 38.658 38.887 -0.229 RESID 111 (N): H 8.381 8.381 8.295 0.086 RESID 112 (N): N 118.383 118.383 120.060 -1.677 RESID 112 (N): HA 4.599 4.599 4.888 -0.289 RESID 112 (N): C 175.021 175.021 175.146 -0.125 RESID 112 (N): CA 52.453 52.453 51.444 1.009 RESID 112 (N): CB 38.144 38.144 37.321 0.823 RESID 112 (N): H 7.698 7.698 8.611 -0.913 RESID 113 (L): N 123.168 123.168 120.733 2.435 RESID 113 (L): HA 4.059 4.059 4.148 -0.089 RESID 113 (L): C 178.231 178.231 178.159 0.072 RESID 113 (L): CA 56.547 56.547 57.918 -1.371 RESID 113 (L): CB 41.602 41.602 42.215 -0.613 RESID 113 (L): H 8.318 8.318 7.484 0.834 RESID 114 (I): N 118.587 118.587 115.463 3.124 RESID 114 (I): HA 3.987 3.987 4.160 -0.173 RESID 114 (I): C 177.277 177.277 177.779 -0.502 RESID 114 (I): CA 61.888 61.888 62.981 -1.093 RESID 114 (I): CB 38.014 38.014 37.897 0.117 RESID 114 (I): H 7.903 7.903 7.937 -0.034 RESID 115 (G): N 110.527 110.527 108.212 2.315 RESID 115 (G): C 175.309 175.309 176.290 -0.981 RESID 115 (G): CA 45.748 45.748 47.231 -1.483 RESID 115 (G): H 8.091 8.091 8.274 -0.183 RESID 116 (S): N 116.817 116.817 117.001 -0.184 RESID 116 (S): HA 4.274 4.274 4.296 -0.022 RESID 116 (S): C 175.338 175.338 176.447 -1.109 RESID 116 (S): CA 60.457 60.457 61.488 -1.031 RESID 116 (S): CB 63.087 63.087 62.854 0.233 RESID 116 (S): H 8.274 8.274 8.152 0.122 RESID 117 (D): N 121.707 121.707 119.527 2.180 RESID 117 (D): HA 4.353 4.353 4.426 -0.073 RESID 117 (D): C 178.565 178.565 177.843 0.722 RESID 117 (D): CA 56.480 56.480 56.708 -0.228 RESID 117 (D): CB 40.113 40.113 40.927 -0.814 RESID 117 (D): H 8.478 8.478 7.877 0.601 RESID 118 (Q): N 120.557 120.557 117.413 3.144 RESID 118 (Q): HA 4.009 4.009 4.229 -0.220 RESID 118 (Q): C 176.125 176.125 177.711 -1.586 RESID 118 (Q): CA 58.435 58.435 57.900 0.535 RESID 118 (Q): CB 28.016 28.016 29.110 -1.094 RESID 118 (Q): H 8.000 8.000 7.502 0.498 RESID 119 (E): N 121.093 121.093 119.241 1.852 RESID 119 (E): HA 3.887 3.887 4.269 -0.382 RESID 119 (E): C 178.526 178.526 178.704 -0.178 RESID 119 (E): CA 59.168 59.168 58.229 0.939 RESID 119 (E): CB 29.598 29.598 29.942 -0.344 RESID 119 (E): H 8.154 8.154 8.052 0.102 RESID 120 (A): N 121.017 121.017 122.617 -1.600 RESID 120 (A): HA 3.588 3.588 4.125 -0.537 RESID 120 (A): C 179.194 179.194 178.919 0.275 RESID 120 (A): CA 54.712 54.712 55.255 -0.543 RESID 120 (A): CB 17.532 17.532 18.535 -1.003 RESID 120 (A): H 8.022 8.022 8.369 -0.347 RESID 121 (A): N 119.511 119.511 119.006 0.505 RESID 121 (A): HA 3.849 3.849 4.040 -0.191 RESID 121 (A): C 176.545 176.545 179.088 -2.543 RESID 121 (A): CA 54.999 54.999 54.330 0.669 RESID 121 (A): CB 17.817 17.817 18.272 -0.455 RESID 121 (A): H 7.716 7.716 8.090 -0.374 RESID 122 (Q): N 119.148 119.148 118.684 0.464 RESID 122 (Q): HA 3.973 3.973 4.064 -0.091 RESID 122 (Q): CA 58.553 58.553 58.699 -0.146 RESID 122 (Q): CB 27.701 27.701 28.677 -0.976 RESID 122 (Q): H 7.938 7.938 7.966 -0.028 RESID 123 (L): N 121.146 121.146 119.283 1.863 RESID 123 (L): HA 3.956 3.956 3.872 0.084 RESID 123 (L): C 179.344 179.344 178.785 0.559 RESID 123 (L): CA 57.763 57.763 57.348 0.415 RESID 123 (L): CB 41.695 41.695 41.011 0.684 RESID 123 (L): H 7.900 7.900 7.465 0.435 RESID 124 (R): N 117.698 117.698 118.848 -1.150 RESID 124 (R): HA 3.876 3.876 3.979 -0.103 RESID 124 (R): C 179.699 179.699 178.237 1.462 RESID 124 (R): CA 59.587 59.587 59.616 -0.029 RESID 124 (R): CB 29.571 29.571 29.933 -0.362 RESID 124 (R): H 8.194 8.194 7.731 0.463 RESID 125 (S): N 115.296 115.296 114.403 0.893 RESID 125 (S): HA 4.055 4.055 4.131 -0.076 RESID 125 (S): C 179.710 179.710 176.460 3.250 RESID 125 (S): CA 59.360 59.360 61.451 -2.091 RESID 125 (S): CB 62.382 62.382 62.786 -0.404 RESID 125 (S): H 7.784 7.784 7.721 0.063 RESID 126 (E): N 123.239 123.239 121.905 1.334 RESID 126 (E): HA 3.890 3.890 4.096 -0.206 RESID 126 (E): H 7.961 7.961 7.645 0.316 RESID 127 (M): N 118.440 118.440 120.433 -1.993 RESID 127 (M): HA 3.891 3.891 4.340 -0.449 RESID 127 (M): H 8.409 8.409 8.088 0.321 RESID 129 (R): N 118.026 118.026 117.662 0.364 RESID 129 (R): HA 3.848 3.848 4.155 -0.307 RESID 129 (R): H 7.579 7.579 8.188 -0.609 RESID 130 (D): N 120.072 120.072 121.816 -1.744 RESID 130 (D): HA 4.262 4.262 4.508 -0.246 RESID 130 (D): CA 57.362 57.362 58.263 -0.901 RESID 130 (D): CB 41.111 41.111 40.608 0.503 RESID 130 (D): H 7.946 7.946 7.609 0.337 RESID 131 (L): N 120.408 120.408 119.143 1.265 RESID 131 (L): HA 3.839 3.839 3.950 -0.111 RESID 131 (L): H 8.212 8.212 7.383 0.829 RESID 132 (I): N 118.499 118.499 118.012 0.487 RESID 132 (I): HA 3.440 3.440 3.682 -0.242 RESID 132 (I): CA 64.309 64.309 63.515 0.794 RESID 132 (I): CB 36.324 36.324 36.479 -0.155 RESID 132 (I): H 8.183 8.183 7.451 0.732 RESID 133 (Q): N 121.151 121.151 119.824 1.327 RESID 133 (Q): HA 3.900 3.900 3.973 -0.073 RESID 133 (Q): CA 59.285 59.285 59.085 0.200 RESID 133 (Q): CB 27.720 27.720 28.569 -0.849 RESID 133 (Q): H 8.224 8.224 8.333 -0.109 RESID 134 (Q): N 118.656 118.656 118.087 0.569 RESID 134 (Q): HA 3.898 3.898 4.150 -0.252 RESID 134 (Q): CA 59.616 59.616 58.145 1.472 RESID 134 (Q): CB 29.344 29.344 28.736 0.608 RESID 134 (Q): H 8.377 8.377 7.988 0.389 RESID 135 (L): N 120.442 120.442 122.133 -1.691 RESID 135 (L): HA 3.623 3.623 4.037 -0.414 RESID 135 (L): C 178.231 178.231 178.787 -0.556 RESID 135 (L): CA 58.204 58.204 57.939 0.265 RESID 135 (L): CB 41.891 41.891 41.908 -0.017 RESID 135 (L): H 8.327 8.327 8.358 -0.031 RESID 136 (S): N 113.641 113.641 116.048 -2.407 RESID 136 (S): HA 3.840 3.840 3.931 -0.091 RESID 136 (S): CA 62.681 62.681 61.711 0.970 RESID 136 (S): CB 62.853 62.853 62.447 0.406 RESID 136 (S): H 8.411 8.411 8.531 -0.120 RESID 137 (M): N 118.314 118.314 121.577 -3.263 RESID 137 (M): HA 3.962 3.962 4.140 -0.178 RESID 137 (M): C 179.626 179.626 177.889 1.737 RESID 137 (M): CA 58.585 58.585 57.676 0.909 RESID 137 (M): CB 32.167 32.167 32.302 -0.135 RESID 137 (M): H 8.069 8.069 7.675 0.394 RESID 138 (R): N 118.991 118.991 118.516 0.475 RESID 138 (R): HA 3.946 3.946 4.119 -0.173 RESID 138 (R): C 179.878 179.878 178.051 1.827 RESID 138 (R): CA 58.280 58.280 58.556 -0.276 RESID 138 (R): CB 28.946 28.946 29.578 -0.632 RESID 138 (R): H 7.798 7.798 7.681 0.117 RESID 139 (L): N 118.356 118.356 120.356 -2.000 RESID 139 (L): HA 3.910 3.910 4.060 -0.150 RESID 139 (L): C 178.953 178.953 179.111 -0.158 RESID 139 (L): CA 56.982 56.982 57.309 -0.327 RESID 139 (L): CB 41.620 41.620 41.157 0.463 RESID 139 (L): H 7.844 7.844 7.686 0.158 RESID 140 (Q): N 118.057 118.057 117.891 0.166 RESID 140 (Q): HA 3.336 3.336 3.747 -0.411 RESID 140 (Q): C 175.613 175.613 176.743 -1.130 RESID 140 (Q): CA 58.180 58.180 58.449 -0.269 RESID 140 (Q): CB 28.471 28.471 28.255 0.216 RESID 140 (Q): H 7.957 7.957 7.812 0.145 RESID 141 (A): N 116.954 116.954 121.092 -4.138 RESID 141 (A): HA 4.142 4.142 4.614 -0.472 RESID 141 (A): C 177.784 177.784 176.784 1.000 RESID 141 (A): CA 51.959 51.959 51.229 0.730 RESID 141 (A): CB 19.007 19.007 19.258 -0.251 RESID 141 (A): H 6.866 6.866 7.341 -0.475 RESID 142 (L): N 117.770 117.770 121.737 -3.967 RESID 142 (L): HA 4.513 4.513 4.559 -0.046 RESID 142 (L): C 176.673 176.673 175.805 0.868 RESID 142 (L): CA 54.505 54.505 54.707 -0.202 RESID 142 (L): CB 43.211 43.211 44.153 -0.942 RESID 142 (L): H 6.987 6.987 7.413 -0.426 RESID 143 (T): N 109.535 109.535 114.976 -5.441 RESID 143 (T): HA 4.781 4.781 4.808 -0.027 RESID 143 (T): C 173.488 173.488 173.726 -0.238 RESID 143 (T): CA 57.731 57.731 58.181 -0.450 RESID 143 (T): CB 69.561 69.561 69.957 -0.396 RESID 143 (T): H 7.460 7.460 7.934 -0.474 RESID 144 (P): HA 3.980 3.980 4.130 -0.150 RESID 144 (P): CA 65.546 65.546 65.386 0.160 RESID 144 (P): CB 31.597 31.597 31.617 -0.020 RESID 145 (A): N 117.211 117.211 120.544 -3.333 RESID 145 (A): HA 4.056 4.056 4.051 0.005 RESID 145 (A): CA 55.023 55.023 55.486 -0.463 RESID 145 (A): CB 18.087 18.087 18.165 -0.078 RESID 145 (A): H 7.993 7.993 8.412 -0.419 RESID 146 (Q): N 118.478 118.478 117.864 0.614 RESID 146 (Q): HA 3.963 3.963 4.234 -0.271 RESID 146 (Q): C 179.928 179.928 178.697 1.231 RESID 146 (Q): CA 58.349 58.349 58.630 -0.281 RESID 146 (Q): CB 28.591 28.591 28.505 0.086 RESID 146 (Q): H 7.718 7.718 8.112 -0.394 RESID 147 (L): N 121.575 121.575 120.661 0.914 RESID 147 (L): HA 3.808 3.808 3.953 -0.145 RESID 147 (L): C 178.060 178.060 178.755 -0.695 RESID 147 (L): CA 57.753 57.753 57.575 0.178 RESID 147 (L): CB 40.179 40.179 41.512 -1.333 RESID 147 (L): H 7.731 7.731 7.625 0.106 RESID 148 (D): N 120.271 120.271 120.188 0.083 RESID 148 (D): HA 4.438 4.438 4.372 0.066 RESID 148 (D): C 179.343 179.343 178.179 1.164 RESID 148 (D): CA 57.107 57.107 57.957 -0.850 RESID 148 (D): CB 40.248 40.248 41.121 -0.873 RESID 148 (D): H 8.679 8.679 8.567 0.112 RESID 149 (E): N 120.247 120.247 118.722 1.525 RESID 149 (E): HA 4.112 4.112 4.053 0.059 RESID 149 (E): C 178.408 178.408 178.785 -0.377 RESID 149 (E): CA 58.770 58.770 59.085 -0.315 RESID 149 (E): CB 28.795 28.795 29.245 -0.450 RESID 149 (E): H 7.736 7.736 8.514 -0.778 RESID 150 (A): N 121.954 121.954 122.203 -0.249 RESID 150 (A): HA 4.140 4.140 3.989 0.151 RESID 150 (A): C 180.839 180.839 179.768 1.071 RESID 150 (A): CA 54.787 54.787 55.131 -0.344 RESID 150 (A): CB 17.769 17.769 18.407 -0.638 RESID 150 (A): H 7.992 7.992 7.835 0.157 RESID 151 (Q): N 121.355 121.355 119.810 1.545 RESID 151 (Q): HA 3.823 3.823 4.016 -0.193 RESID 151 (Q): C 177.510 177.510 177.966 -0.456 RESID 151 (Q): CA 59.430 59.430 58.738 0.692 RESID 151 (Q): CB 27.940 27.940 28.344 -0.404 RESID 151 (Q): H 8.782 8.782 8.195 0.587 RESID 152 (R): N 119.576 119.576 120.631 -1.055 RESID 152 (R): HA 4.020 4.020 3.945 0.075 RESID 152 (R): C 180.673 180.673 178.862 1.811 RESID 152 (R): CA 59.722 59.722 59.550 0.172 RESID 152 (R): CB 30.129 30.129 30.252 -0.123 RESID 152 (R): H 8.014 8.014 8.234 -0.220 RESID 153 (Q): N 118.474 118.474 117.667 0.807 RESID 153 (Q): HA 4.013 4.013 4.096 -0.083 RESID 153 (Q): C 178.810 178.810 178.223 0.587 RESID 153 (Q): CA 58.647 58.647 58.557 0.090 RESID 153 (Q): CB 27.841 27.841 28.240 -0.399 RESID 153 (Q): H 8.281 8.281 8.472 -0.191 RESID 154 (A): N 123.366 123.366 123.312 0.054 RESID 154 (A): HA 4.148 4.148 4.051 0.097 RESID 154 (A): C 181.219 181.219 179.800 1.419 RESID 154 (A): CA 54.938 54.938 54.968 -0.030 RESID 154 (A): CB 18.474 18.474 17.965 0.509 RESID 154 (A): H 8.379 8.379 7.732 0.647 RESID 155 (E): N 119.814 119.814 119.288 0.526 RESID 155 (E): HA 3.852 3.852 3.943 -0.091 RESID 155 (E): C 181.624 181.624 179.097 2.527 RESID 155 (E): CA 59.224 59.224 59.423 -0.199 RESID 155 (E): CB 29.183 29.183 29.650 -0.467 RESID 155 (E): H 8.593 8.593 8.395 0.198 RESID 156 (A): N 121.979 121.979 121.792 0.187 RESID 156 (A): HA 4.066 4.066 4.116 -0.050 RESID 156 (A): C 180.926 180.926 179.336 1.590 RESID 156 (A): CA 54.703 54.703 55.067 -0.364 RESID 156 (A): CB 17.610 17.610 18.350 -0.740 RESID 156 (A): H 7.786 7.786 7.985 -0.199 RESID 157 (K): N 119.944 119.944 119.206 0.738 RESID 157 (K): HA 4.010 4.010 3.987 0.023 RESID 157 (K): C 178.564 178.564 178.471 0.093 RESID 157 (K): CA 58.684 58.684 59.293 -0.609 RESID 157 (K): CB 31.471 31.471 32.511 -1.040 RESID 157 (K): H 7.907 7.907 8.250 -0.343 RESID 158 (A): N 121.041 121.041 121.216 -0.175 RESID 158 (A): HA 4.091 4.091 4.098 -0.007 RESID 158 (A): CA 54.712 54.712 55.212 -0.500 RESID 158 (A): CB 17.795 17.795 18.174 -0.379 RESID 158 (A): H 7.849 7.849 8.309 -0.460 RESID 159 (K): N 118.733 118.733 119.330 -0.597 RESID 159 (K): HA 4.006 4.006 4.107 -0.102 RESID 159 (K): CA 58.720 58.720 58.743 -0.023 RESID 159 (K): CB 32.568 32.568 32.440 0.128 RESID 159 (K): H 7.886 7.886 7.596 0.290 RESID 160 (A): N 121.395 121.395 122.211 -0.816 RESID 160 (A): HA 4.103 4.103 4.116 -0.013 RESID 160 (A): CA 54.342 54.342 54.961 -0.619 RESID 160 (A): CB 17.929 17.929 18.189 -0.260 RESID 160 (A): H 7.723 7.723 8.065 -0.342 RESID 161 (E): N 118.001 118.001 117.999 0.002 RESID 161 (E): HA 3.996 3.996 4.050 -0.054 RESID 161 (E): CA 58.087 58.087 59.099 -1.012 RESID 161 (E): CB 29.453 29.453 29.095 0.358 RESID 161 (E): H 8.066 8.066 7.902 0.164 RESID 162 (A): N 121.483 121.483 122.018 -0.535 RESID 162 (A): HA 4.103 4.103 4.174 -0.071 RESID 162 (A): C 180.513 180.513 179.372 1.141 RESID 162 (A): CA 53.743 53.743 54.594 -0.851 RESID 162 (A): CB 18.250 18.250 18.261 -0.011 RESID 162 (A): H 7.719 7.719 7.375 0.344 RESID 163 (E): N 117.589 117.589 116.778 0.811 RESID 163 (E): HA 4.027 4.027 4.124 -0.097 RESID 163 (E): C 174.054 174.054 177.662 -3.608 RESID 163 (E): CA 57.185 57.185 58.247 -1.062 RESID 163 (E): CB 29.586 29.586 30.000 -0.414 RESID 163 (E): H 7.889 7.889 7.913 -0.024 RESID 164 (A): N 121.791 121.791 120.770 1.021 RESID 164 (A): HA 4.162 4.162 4.359 -0.197 RESID 164 (A): C 176.384 176.384 177.481 -1.097 RESID 164 (A): CA 52.656 52.656 53.337 -0.682 RESID 164 (A): CB 18.655 18.655 19.786 -1.131 RESID 164 (A): H 7.586 7.586 7.761 -0.175 RESID 165 (L): N 119.834 119.834 116.832 3.002 RESID 165 (L): HA 4.221 4.221 4.413 -0.192 RESID 165 (L): C 179.010 179.010 175.461 3.549 RESID 165 (L): CA 54.951 54.951 55.218 -0.267 RESID 165 (L): CB 41.906 41.906 42.484 -0.578 RESID 165 (L): H 7.675 7.675 7.602 0.073 N HA C CA CB H RESID 3 (S): -1.451 -0.368 ----- -0.621 -1.149 -0.215 RESID 4 (G): -2.779 ----- 0.282 -0.137 ----- -0.130 RESID 5 (F): 1.559 -0.574 0.854 1.023 -0.697 0.392 RESID 6 (Q): 0.922 -0.469 0.168 0.688 -2.211 -0.381 RESID 7 (L): 3.771 -0.415 0.535 -0.455 -0.098 -0.101 RESID 8 (R): 2.176 -0.444 0.101 0.842 -1.041 -0.517 RESID 9 (G): -1.118 ----- -0.160 0.058 ----- -0.281 RESID 10 (L): -0.803 -0.134 0.244 -1.018 -0.042 0.261 RESID 11 (G): -3.189 ----- 0.723 0.349 ----- -0.035 RESID 12 (D): -1.372 -0.280 0.074 0.908 -1.116 0.068 RESID 13 (A): -2.080 -0.495 0.866 0.877 -1.136 -0.297 RESID 14 (Q): -0.639 -0.461 1.377 0.399 -0.279 -0.017 RESID 15 (F): 1.293 -0.374 -1.377 1.026 -0.595 -0.118 RESID 16 (A): 0.669 0.050 1.096 -0.923 0.704 -0.296 RESID 17 (L): 0.649 -0.314 -1.173 0.077 -1.451 -0.099 RESID 18 (K): 1.665 -0.217 1.765 -0.510 -0.829 -0.117 RESID 19 (E): -2.047 -0.178 -0.661 -0.519 0.432 -0.173 RESID 20 (I): -3.307 -0.558 -2.477 0.080 -0.348 0.482 RESID 21 (D): -3.936 -0.366 0.941 -0.118 -0.396 -0.684 RESID 22 (V): -2.274 0.473 -0.754 -0.541 1.435 -0.911 RESID 23 (S): -0.794 -0.324 1.546 0.336 -0.498 0.353 RESID 24 (A): ----- -0.243 ----- 1.012 1.317 -0.024 RESID 25 (R): -5.457 0.109 ----- ----- ----- -0.530 RESID 27 (A): ----- -0.282 ----- 0.422 -1.950 0.041 RESID 28 (Y): 2.118 -0.213 ----- -0.244 -1.516 0.583 RESID 29 (G): 10.236 ----- ----- -6.737 ----- -0.709 RESID 30 (P): ----- -0.555 ----- 2.604 -0.072 ----- RESID 31 (T): 3.933 -0.454 ----- 2.016 -1.150 -0.827 RESID 32 (V): ----- -0.591 ----- 2.112 -0.548 ----- RESID 33 (R): -1.044 ----- ----- ----- ----- -0.262 RESID 35 (L): 1.034 0.068 ----- -0.463 0.224 0.754 RESID 36 (K): -0.672 -0.179 -1.231 1.175 -0.055 0.755 RESID 37 (E): -2.105 -0.058 -0.108 -0.200 -0.093 -0.030 RESID 38 (T): -1.467 -0.031 0.215 0.579 -0.194 -0.437 RESID 39 (L): 2.251 -0.253 0.993 0.471 -1.039 -0.322 RESID 40 (E): 0.383 -0.024 -1.825 ----- ----- 0.206 RESID 41 (N): 1.037 -0.228 0.643 0.103 -0.819 0.251 RESID 42 (S): -0.476 -0.166 -0.967 0.940 -0.062 0.024 RESID 43 (G): -2.867 ----- -0.248 -0.240 ----- 0.029 RESID 44 (V): 2.333 -0.689 -0.009 0.161 -1.789 -0.105 RESID 45 (K): -1.777 -0.653 0.972 0.383 -1.854 -0.756 RESID 46 (V): 2.890 0.184 1.034 -0.150 -3.306 -0.134 RESID 47 (T): 1.088 -0.037 -1.400 -1.358 -1.911 -0.009 RESID 48 (S): 4.611 -0.476 ----- -0.518 -0.764 -0.063 RESID 49 (N): -1.016 -0.190 ----- 0.286 -0.762 0.256 RESID 50 (A): -0.561 -0.295 -0.798 0.326 -0.031 -0.756 RESID 51 (P): ----- -0.130 ----- -0.659 -0.992 ----- RESID 52 (Y): -3.651 -0.095 -0.317 -0.394 -1.029 -0.997 RESID 53 (H): -1.661 0.057 -0.959 -1.492 -2.544 -0.184 RESID 54 (L): 0.479 -0.147 -1.052 0.687 -1.022 0.541 RESID 55 (V): 2.993 -0.684 1.716 0.822 0.841 0.621 RESID 56 (L): -2.573 -0.387 -1.756 -0.948 -2.072 0.199 RESID 57 (V): -0.118 -0.566 -0.143 1.181 0.009 -0.518 RESID 58 (R): -2.074 -0.120 -0.407 2.321 -0.577 -0.131 RESID 59 (E): 2.624 -0.912 -0.236 -0.011 -0.379 -0.300 RESID 60 (D): 0.182 0.191 -0.657 -0.916 1.622 -0.072 RESID 61 (N): 1.880 0.483 ----- -0.135 1.797 -0.079 RESID 62 (Q): -3.559 0.903 0.529 ----- ----- 0.877 RESID 63 (Q): -2.525 0.880 -0.851 -0.577 2.018 0.068 RESID 64 (R): -2.842 0.031 0.007 ----- ----- 0.128 RESID 65 (T): 5.800 -0.401 -1.539 1.243 -0.607 0.370 RESID 66 (V): 4.705 -0.141 -0.556 0.069 1.164 -0.110 RESID 67 (S): 2.708 0.420 0.963 -2.854 1.311 -0.161 RESID 68 (Y): 4.997 -0.102 2.111 0.668 -0.771 0.680 RESID 69 (T): -2.188 -0.440 0.217 0.980 0.822 0.056 RESID 70 (G): -5.690 ----- 0.245 0.331 ----- -0.755 RESID 71 (S): -1.768 -0.169 0.377 -0.584 -1.492 -0.534 RESID 72 (A): 0.186 -0.086 -0.026 1.599 -0.924 0.610 RESID 73 (R): -1.915 0.122 -0.851 -0.411 2.013 -0.489 RESID 74 (G): 0.288 ----- -1.512 ----- ----- -0.083 RESID 75 (A): 2.697 -0.367 ----- 1.051 -0.747 0.298 RESID 76 (E): 1.564 0.217 -0.805 ----- ----- -0.209 RESID 77 (F): 4.668 0.355 -0.632 -1.556 -0.581 1.310 RESID 78 (E): 1.744 -0.013 0.936 -1.198 -0.624 0.475 RESID 79 (L): 6.956 0.516 0.380 -0.268 -1.719 0.389 RESID 80 (T): -0.593 0.095 0.647 0.162 -0.252 0.357 RESID 81 (N): 2.950 0.157 -0.863 -0.919 -0.505 -0.311 RESID 82 (T): -0.724 0.218 1.325 -1.175 0.743 0.097 RESID 83 (I): -4.693 0.190 0.405 0.827 2.496 -0.329 RESID 84 (N): 0.788 0.290 -0.179 -0.221 -0.413 -0.293 RESID 85 (Y): 1.360 0.112 -1.318 -0.417 0.760 0.134 RESID 86 (E): 0.926 -0.036 0.516 -1.235 -1.583 0.599 RESID 87 (I): -3.722 -0.008 -0.313 1.135 0.224 -0.660 RESID 88 (V): 1.057 0.021 0.074 -0.703 2.639 0.910 RESID 89 (G): 0.083 ----- 0.090 0.472 ----- -0.221 RESID 90 (A): 4.203 0.170 0.583 -0.711 -0.551 -0.150 RESID 91 (N): -1.213 -0.167 -0.668 -0.323 -0.145 -0.048 RESID 92 (D): -2.712 -0.288 0.137 0.194 -0.236 0.098 RESID 93 (L): -2.621 -0.350 0.189 -0.475 -1.299 -0.525 RESID 94 (V): -1.698 -0.415 -0.234 0.343 -0.589 0.031 RESID 95 (L): -2.322 -0.211 0.720 -0.892 -0.454 0.164 RESID 96 (M): 0.964 -0.284 -0.356 0.007 0.126 -0.111 RESID 97 (S): -1.192 -0.099 -0.380 -0.381 -0.852 -0.163 RESID 98 (N): 1.459 -0.293 -0.028 -0.483 0.801 -0.231 RESID 99 (Q): -1.061 0.656 1.334 -0.046 0.394 1.026 RESID 100 (V): 0.752 0.088 -0.912 -0.478 -0.238 0.038 RESID 101 (Q): 0.699 0.055 -0.223 0.580 1.545 0.363 RESID 102 (V): 1.724 0.085 -1.267 -1.095 -1.276 0.451 RESID 103 (Q): -2.436 0.635 0.361 -0.351 3.038 -0.257 RESID 104 (K): -3.102 -0.108 -0.521 0.293 3.091 0.388 RESID 105 (V): -1.668 0.620 0.332 -0.238 0.140 -0.363 RESID 106 (Y): -2.852 0.084 -3.139 -0.051 1.917 -0.088 RESID 107 (V): -3.376 0.350 ----- ----- ----- -0.797 RESID 108 (H): -2.167 -0.236 -1.124 0.673 0.006 -0.411 RESID 109 (D): -1.103 -0.098 -0.222 -1.809 -0.878 0.177 RESID 110 (E): -1.265 -0.180 -0.797 -1.597 -0.713 -0.222 RESID 111 (N): 1.082 -0.091 -1.678 -0.432 -0.229 0.086 RESID 112 (N): -1.677 -0.289 -0.125 1.009 0.823 -0.913 RESID 113 (L): 2.435 -0.089 0.072 -1.371 -0.613 0.834 RESID 114 (I): 3.124 -0.173 -0.502 -1.093 0.117 -0.034 RESID 115 (G): 2.315 ----- -0.981 -1.483 ----- -0.183 RESID 116 (S): -0.184 -0.022 -1.109 -1.031 0.233 0.122 RESID 117 (D): 2.180 -0.073 0.722 -0.228 -0.814 0.601 RESID 118 (Q): 3.144 -0.220 -1.586 0.535 -1.094 0.498 RESID 119 (E): 1.852 -0.382 -0.178 0.939 -0.344 0.102 RESID 120 (A): -1.600 -0.537 0.275 -0.543 -1.003 -0.347 RESID 121 (A): 0.505 -0.191 -2.543 0.669 -0.455 -0.374 RESID 122 (Q): 0.464 -0.091 ----- -0.146 -0.976 -0.028 RESID 123 (L): 1.863 0.084 0.559 0.415 0.684 0.435 RESID 124 (R): -1.150 -0.103 1.462 -0.029 -0.362 0.463 RESID 125 (S): 0.893 -0.076 3.250 -2.091 -0.404 0.063 RESID 126 (E): 1.334 -0.206 ----- ----- ----- 0.316 RESID 127 (M): -1.993 -0.449 ----- ----- ----- 0.321 RESID 129 (R): 0.364 -0.307 ----- ----- ----- -0.609 RESID 130 (D): -1.744 -0.246 ----- -0.901 0.503 0.337 RESID 131 (L): 1.265 -0.111 ----- ----- ----- 0.829 RESID 132 (I): 0.487 -0.242 ----- 0.794 -0.155 0.732 RESID 133 (Q): 1.327 -0.073 ----- 0.200 -0.849 -0.109 RESID 134 (Q): 0.569 -0.252 ----- 1.472 0.608 0.389 RESID 135 (L): -1.691 -0.414 -0.556 0.265 -0.017 -0.031 RESID 136 (S): -2.407 -0.091 ----- 0.970 0.406 -0.120 RESID 137 (M): -3.263 -0.178 1.737 0.909 -0.135 0.394 RESID 138 (R): 0.475 -0.173 1.827 -0.276 -0.632 0.117 RESID 139 (L): -2.000 -0.150 -0.158 -0.327 0.463 0.158 RESID 140 (Q): 0.166 -0.411 -1.130 -0.269 0.216 0.145 RESID 141 (A): -4.138 -0.472 1.000 0.730 -0.251 -0.475 RESID 142 (L): -3.967 -0.046 0.868 -0.202 -0.942 -0.426 RESID 143 (T): -5.441 -0.027 -0.238 -0.450 -0.396 -0.474 RESID 144 (P): ----- -0.150 ----- 0.160 -0.020 ----- RESID 145 (A): -3.333 0.005 ----- -0.463 -0.078 -0.419 RESID 146 (Q): 0.614 -0.271 1.231 -0.281 0.086 -0.394 RESID 147 (L): 0.914 -0.145 -0.695 0.178 -1.333 0.106 RESID 148 (D): 0.083 0.066 1.164 -0.850 -0.873 0.112 RESID 149 (E): 1.525 0.059 -0.377 -0.315 -0.450 -0.778 RESID 150 (A): -0.249 0.151 1.071 -0.344 -0.638 0.157 RESID 151 (Q): 1.545 -0.193 -0.456 0.692 -0.404 0.587 RESID 152 (R): -1.055 0.075 1.811 0.172 -0.123 -0.220 RESID 153 (Q): 0.807 -0.083 0.587 0.090 -0.399 -0.191 RESID 154 (A): 0.054 0.097 1.419 -0.030 0.509 0.647 RESID 155 (E): 0.526 -0.091 2.527 -0.199 -0.467 0.198 RESID 156 (A): 0.187 -0.050 1.590 -0.364 -0.740 -0.199 RESID 157 (K): 0.738 0.023 0.093 -0.609 -1.040 -0.343 RESID 158 (A): -0.175 -0.007 ----- -0.500 -0.379 -0.460 RESID 159 (K): -0.597 -0.102 ----- -0.023 0.128 0.290 RESID 160 (A): -0.816 -0.013 ----- -0.619 -0.260 -0.342 RESID 161 (E): 0.002 -0.054 ----- -1.012 0.358 0.164 RESID 162 (A): -0.535 -0.071 1.141 -0.851 -0.011 0.344 RESID 163 (E): 0.811 -0.097 -3.608 -1.062 -0.414 -0.024 RESID 164 (A): 1.021 -0.197 -1.097 -0.682 -1.131 -0.175 RESID 165 (L): 3.002 -0.192 3.549 -0.267 -0.578 0.073 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 154 Average Difference: 0.056 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 169 Average Difference: 0.118 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 127 Average Difference: -0.012 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 149 Average Difference: 0.097 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 141 Average Difference: 0.258 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 156 Average Difference: 0.008 +/- 0.427 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.653 -0.343 RESID 2 (T): CA 61.706 61.706 61.262 0.444 RESID 2 (T): CB 69.609 69.609 69.815 -0.206 RESID 3 (S): N 118.064 118.064 121.903 -3.839 RESID 3 (S): HA 4.359 4.359 4.478 -0.119 RESID 3 (S): CA 58.304 58.304 59.601 -1.297 RESID 3 (S): CB 63.690 63.690 63.187 0.503 RESID 3 (S): H 8.353 8.353 8.844 -0.491 RESID 4 (G): N 110.234 110.234 109.494 0.740 RESID 4 (G): C 173.807 173.807 173.991 -0.184 RESID 4 (G): CA 45.102 45.102 45.242 -0.140 RESID 4 (G): H 8.297 8.297 8.416 -0.119 RESID 5 (F): N 119.802 119.802 116.359 3.443 RESID 5 (F): HA 4.455 4.455 5.390 -0.935 RESID 5 (F): C 175.572 175.572 175.043 0.529 RESID 5 (F): CA 57.673 57.673 56.366 1.307 RESID 5 (F): CB 39.368 39.368 40.433 -1.065 RESID 5 (F): H 8.001 8.001 7.833 0.168 RESID 6 (Q): N 121.797 121.797 120.965 0.832 RESID 6 (Q): HA 4.152 4.152 4.790 -0.638 RESID 6 (Q): C 175.394 175.394 174.499 0.895 RESID 6 (Q): CA 55.373 55.373 55.076 0.297 RESID 6 (Q): CB 29.344 29.344 31.787 -2.443 RESID 6 (Q): H 8.126 8.126 8.730 -0.604 RESID 7 (L): N 123.090 123.090 123.792 -0.702 RESID 7 (L): HA 4.173 4.173 4.565 -0.392 RESID 7 (L): C 177.178 177.178 176.831 0.347 RESID 7 (L): CA 54.949 54.949 54.609 0.340 RESID 7 (L): CB 42.091 42.091 42.344 -0.253 RESID 7 (L): H 8.069 8.069 8.549 -0.480 RESID 8 (R): N 121.287 121.287 123.321 -2.034 RESID 8 (R): HA 4.212 4.212 4.667 -0.455 RESID 8 (R): C 176.619 176.619 176.203 0.416 RESID 8 (R): CA 55.897 55.897 55.362 0.535 RESID 8 (R): CB 30.661 30.661 30.786 -0.125 RESID 8 (R): H 8.186 8.186 8.467 -0.281 RESID 9 (G): N 109.515 109.515 112.039 -2.524 RESID 9 (G): C 174.132 174.132 173.380 0.752 RESID 9 (G): CA 45.028 45.028 44.272 0.756 RESID 9 (G): H 8.300 8.300 8.397 -0.097 RESID 10 (L): N 121.183 121.183 123.603 -2.420 RESID 10 (L): HA 4.198 4.198 4.615 -0.417 RESID 10 (L): C 178.097 178.097 175.995 2.102 RESID 10 (L): CA 55.038 55.038 54.702 0.336 RESID 10 (L): CB 42.136 42.136 42.169 -0.032 RESID 10 (L): H 8.073 8.073 8.538 -0.465 RESID 11 (G): N 108.847 108.847 114.392 -5.545 RESID 11 (G): C 174.052 174.052 173.077 0.975 RESID 11 (G): CA 45.232 45.232 45.060 0.172 RESID 11 (G): H 8.336 8.336 8.328 0.008 RESID 12 (D): N 120.222 120.222 122.070 -1.848 RESID 12 (D): HA 4.468 4.468 4.825 -0.357 RESID 12 (D): C 176.006 176.006 175.392 0.614 RESID 12 (D): CA 54.242 54.242 53.768 0.474 RESID 12 (D): CB 41.060 41.060 40.519 0.541 RESID 12 (D): H 8.022 8.022 8.236 -0.214 RESID 13 (A): N 123.447 123.447 128.273 -4.826 RESID 13 (A): HA 4.162 4.162 4.557 -0.395 RESID 13 (A): C 177.090 177.090 175.714 1.376 RESID 13 (A): CA 52.277 52.277 52.467 -0.190 RESID 13 (A): CB 19.080 19.080 21.099 -2.019 RESID 13 (A): H 7.995 7.995 7.868 0.127 RESID 14 (Q): N 118.303 118.303 122.774 -4.471 RESID 14 (Q): HA 4.168 4.168 4.409 -0.241 RESID 14 (Q): C 175.612 175.612 174.687 0.925 RESID 14 (Q): CA 55.507 55.507 55.481 0.026 RESID 14 (Q): CB 29.694 29.694 27.495 2.199 RESID 14 (Q): H 8.059 8.059 8.326 -0.267 RESID 15 (F): N 120.772 120.772 124.181 -3.409 RESID 15 (F): HA 4.478 4.478 4.566 -0.088 RESID 15 (F): C 175.191 175.191 177.049 -1.858 RESID 15 (F): CA 57.533 57.533 57.850 -0.317 RESID 15 (F): CB 39.711 39.711 39.851 -0.140 RESID 15 (F): H 8.393 8.393 7.963 0.430 RESID 16 (A): N 124.369 124.369 123.877 0.492 RESID 16 (A): HA 4.280 4.280 4.139 0.141 RESID 16 (A): C 178.344 178.344 177.004 1.340 RESID 16 (A): CA 52.709 52.709 53.349 -0.640 RESID 16 (A): CB 19.694 19.694 18.910 0.784 RESID 16 (A): H 8.360 8.360 8.600 -0.240 RESID 17 (L): N 118.975 118.975 118.787 0.188 RESID 17 (L): HA 4.152 4.152 4.393 -0.241 RESID 17 (L): C 175.721 175.721 177.188 -1.467 RESID 17 (L): CA 54.861 54.861 54.479 0.382 RESID 17 (L): CB 42.144 42.144 42.646 -0.502 RESID 17 (L): H 8.024 8.024 8.378 -0.354 RESID 18 (K): N 119.377 119.377 117.536 1.841 RESID 18 (K): HA 4.270 4.270 4.436 -0.166 RESID 18 (K): C 176.878 176.878 175.676 1.202 RESID 18 (K): CA 56.104 56.104 56.649 -0.545 RESID 18 (K): CB 33.190 33.190 33.748 -0.558 RESID 18 (K): H 8.336 8.336 8.471 -0.135 RESID 19 (E): N 116.692 116.692 117.459 -0.767 RESID 19 (E): HA 5.536 5.536 5.598 -0.062 RESID 19 (E): C 174.309 174.309 174.726 -0.417 RESID 19 (E): CA 54.139 54.139 54.821 -0.682 RESID 19 (E): CB 33.104 33.104 33.163 -0.059 RESID 19 (E): H 7.583 7.583 7.668 -0.085 RESID 20 (I): N 118.582 118.582 121.471 -2.889 RESID 20 (I): HA 4.134 4.134 4.717 -0.583 RESID 20 (I): C 170.838 170.838 172.932 -2.094 RESID 20 (I): CA 59.802 59.802 59.714 0.088 RESID 20 (I): CB 41.892 41.892 42.789 -0.897 RESID 20 (I): H 8.576 8.576 8.230 0.346 RESID 21 (D): N 124.133 124.133 126.310 -2.177 RESID 21 (D): HA 4.911 4.911 5.287 -0.376 RESID 21 (D): C 175.743 175.743 174.747 0.996 RESID 21 (D): CA 52.395 52.395 52.758 -0.363 RESID 21 (D): CB 42.369 42.369 43.264 -0.895 RESID 21 (D): H 7.474 7.474 8.045 -0.571 RESID 22 (V): N 124.603 124.603 126.002 -1.399 RESID 22 (V): HA 4.875 4.875 4.407 0.468 RESID 22 (V): C 173.856 173.856 174.426 -0.570 RESID 22 (V): CA 61.099 61.099 61.710 -0.611 RESID 22 (V): CB 33.753 33.753 32.501 1.252 RESID 22 (V): H 7.617 7.617 8.507 -0.890 RESID 23 (S): N 120.815 120.815 125.904 -5.089 RESID 23 (S): HA 4.492 4.492 4.793 -0.301 RESID 23 (S): C 173.878 173.878 172.612 1.266 RESID 23 (S): CA 56.950 56.950 57.639 -0.689 RESID 23 (S): CB 65.420 65.420 66.042 -0.622 RESID 23 (S): H 8.836 8.836 9.232 -0.396 RESID 24 (A): HA 4.772 4.772 4.658 0.114 RESID 24 (A): CA 51.198 51.198 51.220 -0.022 RESID 24 (A): CB 22.581 22.581 20.009 2.572 RESID 24 (A): H 8.473 8.473 8.751 -0.278 RESID 25 (R): N 119.634 119.634 124.234 -4.600 RESID 25 (R): HA 4.233 4.233 4.460 -0.228 RESID 25 (R): H 8.114 8.114 8.811 -0.697 RESID 27 (A): HA 4.216 4.216 4.486 -0.270 RESID 27 (A): CA 52.094 52.094 51.520 0.574 RESID 27 (A): CB 19.777 19.777 20.657 -0.880 RESID 27 (A): H 7.639 7.639 7.625 0.014 RESID 28 (Y): N 120.159 120.159 116.645 3.514 RESID 28 (Y): HA 4.565 4.565 4.774 -0.209 RESID 28 (Y): CA 56.894 56.894 57.758 -0.864 RESID 28 (Y): CB 37.977 37.977 39.203 -1.226 RESID 28 (Y): H 8.322 8.322 8.075 0.247 RESID 29 (G): N 121.412 121.412 110.838 10.574 RESID 29 (G): CA 38.585 38.585 43.817 -5.232 RESID 29 (G): H 7.987 7.987 8.095 -0.108 RESID 30 (P): HA 4.130 4.130 4.440 -0.310 RESID 30 (P): CA 64.975 64.975 64.230 0.745 RESID 30 (P): CB 31.632 31.632 32.700 -1.068 RESID 31 (T): N 114.835 114.835 115.806 -0.971 RESID 31 (T): HA 3.545 3.545 3.980 -0.435 RESID 31 (T): CA 66.623 66.623 66.837 -0.214 RESID 31 (T): CB 67.322 67.322 68.455 -1.133 RESID 31 (T): H 7.504 7.504 7.967 -0.463 RESID 32 (V): HA 3.188 3.188 3.779 -0.591 RESID 32 (V): CA 66.662 66.662 64.905 1.757 RESID 32 (V): CB 31.100 31.100 31.613 -0.512 RESID 33 (R): N 118.871 118.871 119.968 -1.097 RESID 33 (R): H 7.705 7.705 7.911 -0.206 RESID 35 (L): N 122.452 122.452 119.738 2.714 RESID 35 (L): HA 3.913 3.913 3.973 -0.060 RESID 35 (L): CA 57.953 57.953 58.472 -0.520 RESID 35 (L): CB 41.577 41.577 41.950 -0.373 RESID 35 (L): H 8.414 8.414 7.929 0.485 RESID 36 (K): N 118.602 118.602 117.971 0.631 RESID 36 (K): HA 3.629 3.629 4.024 -0.395 RESID 36 (K): C 177.646 177.646 178.828 -1.182 RESID 36 (K): CA 61.032 61.032 59.196 1.837 RESID 36 (K): CB 32.121 32.121 31.788 0.333 RESID 36 (K): H 8.346 8.346 7.503 0.843 RESID 37 (E): N 116.535 116.535 119.446 -2.911 RESID 37 (E): HA 3.938 3.938 4.115 -0.177 RESID 37 (E): C 178.917 178.917 178.917 0.000 RESID 37 (E): CA 59.299 59.299 59.064 0.235 RESID 37 (E): CB 29.525 29.525 29.099 0.426 RESID 37 (E): H 7.882 7.882 8.087 -0.205 RESID 38 (T): N 115.777 115.777 116.302 -0.525 RESID 38 (T): HA 3.885 3.885 4.182 -0.297 RESID 38 (T): C 177.078 177.078 176.565 0.513 RESID 38 (T): CA 67.083 67.083 65.981 1.102 RESID 38 (T): CB 68.602 68.602 69.238 -0.636 RESID 38 (T): H 7.840 7.840 7.594 0.246 RESID 39 (L): N 122.781 122.781 122.517 0.264 RESID 39 (L): HA 3.608 3.608 3.741 -0.133 RESID 39 (L): C 179.367 179.367 178.226 1.141 RESID 39 (L): CA 58.165 58.165 58.282 -0.117 RESID 39 (L): CB 40.534 40.534 41.640 -1.106 RESID 39 (L): H 8.194 8.194 8.470 -0.276 RESID 40 (E): N 120.310 120.310 118.250 2.060 RESID 40 (E): HA 4.336 4.336 4.338 -0.002 RESID 40 (E): C 177.682 177.682 179.654 -1.972 RESID 40 (E): H 8.438 8.438 8.207 0.231 RESID 41 (N): N 118.529 118.529 115.615 2.914 RESID 41 (N): HA 4.474 4.474 4.602 -0.128 RESID 41 (N): C 176.560 176.560 176.030 0.530 RESID 41 (N): CA 55.122 55.122 54.769 0.353 RESID 41 (N): CB 38.070 38.070 38.485 -0.415 RESID 41 (N): H 8.194 8.194 7.839 0.355 RESID 42 (S): N 114.049 114.049 113.376 0.673 RESID 42 (S): HA 4.528 4.528 4.590 -0.062 RESID 42 (S): C 173.557 173.557 174.460 -0.903 RESID 42 (S): CA 58.546 58.546 58.304 0.242 RESID 42 (S): CB 64.011 64.011 63.526 0.485 RESID 42 (S): H 7.498 7.498 7.416 0.082 RESID 43 (G): N 106.802 106.802 107.856 -1.054 RESID 43 (G): C 173.686 173.686 174.055 -0.369 RESID 43 (G): CA 45.214 45.214 45.453 -0.239 RESID 43 (G): H 7.611 7.611 7.555 0.056 RESID 44 (V): N 122.979 122.979 123.708 -0.729 RESID 44 (V): HA 3.568 3.568 3.842 -0.274 RESID 44 (V): C 174.252 174.252 175.110 -0.858 RESID 44 (V): CA 61.475 61.475 62.931 -1.456 RESID 44 (V): CB 32.304 32.304 31.278 1.026 RESID 44 (V): H 7.590 7.590 7.334 0.256 RESID 45 (K): N 126.342 126.342 128.228 -1.886 RESID 45 (K): HA 4.194 4.194 4.396 -0.202 RESID 45 (K): C 175.256 175.256 174.871 0.385 RESID 45 (K): CA 55.634 55.634 55.759 -0.125 RESID 45 (K): CB 32.767 32.767 33.375 -0.608 RESID 45 (K): H 7.809 7.809 7.975 -0.166 RESID 46 (V): N 128.519 128.519 125.731 2.788 RESID 46 (V): HA 5.094 5.094 5.068 0.026 RESID 46 (V): C 176.486 176.486 175.978 0.508 RESID 46 (V): CA 60.630 60.630 60.901 -0.271 RESID 46 (V): CB 30.644 30.644 31.885 -1.241 RESID 46 (V): H 8.546 8.546 8.220 0.326 RESID 47 (T): N 122.092 122.092 119.254 2.838 RESID 47 (T): HA 4.745 4.745 4.824 -0.079 RESID 47 (T): C 173.200 173.200 174.464 -1.264 RESID 47 (T): CA 58.111 58.111 58.852 -0.742 RESID 47 (T): CB 68.945 68.945 71.106 -2.160 RESID 47 (T): H 8.209 8.209 8.051 0.158 RESID 48 (S): N 121.789 121.789 117.259 4.530 RESID 48 (S): HA 4.182 4.182 4.742 -0.560 RESID 48 (S): CA 59.922 59.922 59.977 -0.056 RESID 48 (S): CB 62.687 62.687 63.582 -0.895 RESID 48 (S): H 8.488 8.488 8.526 -0.038 RESID 49 (N): N 117.861 117.861 120.276 -2.415 RESID 49 (N): HA 4.619 4.619 4.755 -0.136 RESID 49 (N): CA 52.669 52.669 52.511 0.158 RESID 49 (N): CB 38.134 38.134 38.688 -0.554 RESID 49 (N): H 7.971 7.971 8.035 -0.064 RESID 50 (A): N 122.951 122.951 122.122 0.829 RESID 50 (A): HA 4.150 4.150 4.564 -0.414 RESID 50 (A): C 175.233 175.233 176.690 -1.457 RESID 50 (A): CA 50.398 50.398 50.136 0.262 RESID 50 (A): CB 18.450 18.450 18.930 -0.480 RESID 50 (A): H 6.921 6.921 7.558 -0.637 RESID 51 (P): HA 4.028 4.028 4.173 -0.145 RESID 51 (P): CA 63.151 63.151 64.110 -0.959 RESID 51 (P): CB 31.212 31.212 32.119 -0.907 RESID 52 (Y): N 112.004 112.004 115.276 -3.272 RESID 52 (Y): HA 5.101 5.101 5.137 -0.036 RESID 52 (Y): C 174.249 174.249 174.971 -0.722 RESID 52 (Y): CA 55.799 55.799 56.769 -0.970 RESID 52 (Y): CB 40.342 40.342 40.790 -0.448 RESID 52 (Y): H 6.445 6.445 7.655 -1.210 RESID 53 (H): N 118.392 118.392 120.591 -2.199 RESID 53 (H): HA 4.968 4.968 4.928 0.040 RESID 53 (H): C 173.140 173.140 173.531 -0.391 RESID 53 (H): CA 53.622 53.622 55.143 -1.521 RESID 53 (H): CB 29.736 29.736 33.107 -3.371 RESID 53 (H): H 9.062 9.062 9.391 -0.329 RESID 54 (L): N 127.637 127.637 127.293 0.344 RESID 54 (L): HA 4.970 4.970 5.128 -0.158 RESID 54 (L): C 173.710 173.710 174.674 -0.964 RESID 54 (L): CA 54.094 54.094 52.700 1.394 RESID 54 (L): CB 42.933 42.933 43.287 -0.354 RESID 54 (L): H 9.400 9.400 8.440 0.960 RESID 55 (V): N 127.777 127.777 124.682 3.095 RESID 55 (V): HA 4.471 4.471 5.222 -0.751 RESID 55 (V): C 176.429 176.429 174.917 1.512 RESID 55 (V): CA 60.351 60.351 59.683 0.668 RESID 55 (V): CB 33.745 33.745 32.800 0.945 RESID 55 (V): H 9.320 9.320 8.559 0.760 RESID 56 (L): N 126.821 126.821 128.714 -1.893 RESID 56 (L): HA 4.472 4.472 4.769 -0.297 RESID 56 (L): C 175.541 175.541 177.692 -2.151 RESID 56 (L): CA 54.196 54.196 54.698 -0.502 RESID 56 (L): CB 39.330 39.330 41.047 -1.717 RESID 56 (L): H 8.955 8.955 8.861 0.094 RESID 57 (V): N 125.958 125.958 126.859 -0.901 RESID 57 (V): HA 3.651 3.651 3.886 -0.235 RESID 57 (V): C 175.937 175.937 175.906 0.031 RESID 57 (V): CA 65.134 65.134 64.481 0.653 RESID 57 (V): CB 32.593 32.593 32.221 0.371 RESID 57 (V): H 8.442 8.442 8.889 -0.447 RESID 58 (R): N 115.546 115.546 116.277 -0.731 RESID 58 (R): HA 4.490 4.490 4.514 -0.024 RESID 58 (R): C 173.341 173.341 173.905 -0.564 RESID 58 (R): CA 57.178 57.178 55.697 1.480 RESID 58 (R): CB 33.209 33.209 32.140 1.069 RESID 58 (R): H 7.449 7.449 7.491 -0.042 RESID 59 (E): N 125.444 125.444 125.539 -0.095 RESID 59 (E): HA 4.541 4.541 4.944 -0.403 RESID 59 (E): C 174.245 174.245 174.521 -0.276 RESID 59 (E): CA 54.957 54.957 54.630 0.327 RESID 59 (E): CB 32.329 32.329 30.538 1.791 RESID 59 (E): H 8.128 8.128 8.513 -0.385 RESID 60 (D): N 124.104 124.104 126.085 -1.981 RESID 60 (D): HA 5.012 5.012 4.891 0.121 RESID 60 (D): C 174.654 174.654 175.020 -0.366 RESID 60 (D): CA 53.142 53.142 53.766 -0.624 RESID 60 (D): CB 44.827 44.827 43.532 1.295 RESID 60 (D): H 8.773 8.773 9.047 -0.274 RESID 61 (N): N 122.730 122.730 120.412 2.318 RESID 61 (N): HA 5.374 5.374 4.952 0.422 RESID 61 (N): CA 52.700 52.700 52.015 0.685 RESID 61 (N): CB 41.045 41.045 38.470 2.575 RESID 61 (N): H 8.577 8.577 8.612 -0.035 RESID 62 (Q): N 120.643 120.643 122.440 -1.797 RESID 62 (Q): HA 5.380 5.380 4.518 0.862 RESID 62 (Q): C 174.863 174.863 174.809 0.054 RESID 62 (Q): H 8.751 8.751 8.208 0.543 RESID 63 (Q): N 122.150 122.150 124.228 -2.078 RESID 63 (Q): HA 5.290 5.290 4.529 0.761 RESID 63 (Q): C 174.012 174.012 174.820 -0.808 RESID 63 (Q): CA 54.792 54.792 55.493 -0.701 RESID 63 (Q): CB 31.672 31.672 29.622 2.050 RESID 63 (Q): H 8.645 8.645 8.574 0.071 RESID 64 (R): N 122.735 122.735 126.290 -3.555 RESID 64 (R): HA 4.785 4.785 4.772 0.013 RESID 64 (R): C 174.956 174.956 175.236 -0.280 RESID 64 (R): H 8.752 8.752 8.594 0.158 RESID 65 (T): N 119.873 119.873 118.135 1.738 RESID 65 (T): HA 4.380 4.380 4.787 -0.407 RESID 65 (T): C 174.269 174.269 174.692 -0.423 RESID 65 (T): CA 62.358 62.358 61.865 0.493 RESID 65 (T): CB 69.224 69.224 69.951 -0.727 RESID 65 (T): H 8.724 8.724 8.376 0.348 RESID 66 (V): N 124.436 124.436 120.307 4.129 RESID 66 (V): HA 3.990 3.990 4.110 -0.120 RESID 66 (V): C 175.264 175.264 175.318 -0.054 RESID 66 (V): CA 61.905 61.905 62.185 -0.280 RESID 66 (V): CB 33.196 33.196 32.432 0.764 RESID 66 (V): H 8.432 8.432 8.743 -0.311 RESID 67 (S): N 115.742 115.742 112.951 2.791 RESID 67 (S): HA 4.390 4.390 4.308 0.082 RESID 67 (S): C 173.446 173.446 173.299 0.147 RESID 67 (S): CA 57.238 57.238 58.282 -1.044 RESID 67 (S): CB 63.944 63.944 63.821 0.123 RESID 67 (S): H 7.786 7.786 7.916 -0.130 RESID 68 (Y): N 122.316 122.316 121.491 0.825 RESID 68 (Y): HA 4.637 4.637 4.526 0.111 RESID 68 (Y): C 176.250 176.250 174.968 1.282 RESID 68 (Y): CA 57.300 57.300 57.617 -0.317 RESID 68 (Y): CB 39.203 39.203 38.839 0.364 RESID 68 (Y): H 8.319 8.319 8.503 -0.184 RESID 69 (T): N 115.073 115.073 116.820 -1.747 RESID 69 (T): HA 4.183 4.183 4.397 -0.214 RESID 69 (T): C 175.237 175.237 175.348 -0.111 RESID 69 (T): CA 61.799 61.799 60.777 1.022 RESID 69 (T): CB 69.556 69.556 69.411 0.145 RESID 69 (T): H 8.396 8.396 8.304 0.092 RESID 70 (G): N 110.945 110.945 117.321 -6.376 RESID 70 (G): C 174.230 174.230 174.591 -0.361 RESID 70 (G): CA 45.537 45.537 45.791 -0.254 RESID 70 (G): H 8.011 8.011 8.935 -0.924 RESID 71 (S): N 114.877 114.877 119.147 -4.270 RESID 71 (S): HA 4.310 4.310 4.634 -0.324 RESID 71 (S): C 174.328 174.328 174.498 -0.170 RESID 71 (S): CA 57.934 57.934 57.573 0.361 RESID 71 (S): CB 63.469 63.469 64.636 -1.167 RESID 71 (S): H 7.956 7.956 8.174 -0.218 RESID 72 (A): N 124.801 124.801 123.498 1.303 RESID 72 (A): HA 4.153 4.153 4.062 0.091 RESID 72 (A): C 177.606 177.606 178.493 -0.887 RESID 72 (A): CA 52.640 52.640 52.194 0.446 RESID 72 (A): CB 18.699 18.699 19.000 -0.301 RESID 72 (A): H 8.275 8.275 8.182 0.093 RESID 73 (R): N 117.620 117.620 118.900 -1.280 RESID 73 (R): HA 4.171 4.171 3.632 0.539 RESID 73 (R): C 176.083 176.083 176.478 -0.395 RESID 73 (R): CA 55.869 55.869 56.341 -0.472 RESID 73 (R): CB 30.504 30.504 28.369 2.135 RESID 73 (R): H 7.976 7.976 8.305 -0.329 RESID 74 (G): N 108.468 108.468 108.601 -0.133 RESID 74 (G): C 172.603 172.603 173.212 -0.609 RESID 74 (G): H 7.846 7.846 8.229 -0.383 RESID 75 (A): N 123.096 123.096 123.627 -0.531 RESID 75 (A): HA 4.283 4.283 4.622 -0.339 RESID 75 (A): CA 51.829 51.829 50.268 1.561 RESID 75 (A): CB 20.165 20.165 21.053 -0.888 RESID 75 (A): H 8.083 8.083 7.249 0.834 RESID 76 (E): N 119.605 119.605 120.505 -0.900 RESID 76 (E): HA 4.324 4.324 4.202 0.122 RESID 76 (E): C 175.019 175.019 175.054 -0.035 RESID 76 (E): H 7.982 7.982 8.165 -0.183 RESID 77 (F): N 121.913 121.913 124.031 -2.118 RESID 77 (F): HA 5.114 5.114 4.626 0.488 RESID 77 (F): C 173.621 173.621 175.245 -1.624 RESID 77 (F): CA 55.713 55.713 57.933 -2.220 RESID 77 (F): CB 42.341 42.341 40.650 1.691 RESID 77 (F): H 8.884 8.884 8.111 0.772 RESID 78 (E): N 121.292 121.292 121.955 -0.663 RESID 78 (E): HA 4.945 4.945 4.886 0.059 RESID 78 (E): C 175.562 175.562 174.542 1.020 RESID 78 (E): CA 54.596 54.596 55.180 -0.584 RESID 78 (E): CB 33.447 33.447 33.581 -0.134 RESID 78 (E): H 9.108 9.108 8.443 0.665 RESID 79 (L): N 131.195 131.195 124.602 6.593 RESID 79 (L): HA 5.170 5.170 4.684 0.486 RESID 79 (L): C 175.730 175.730 175.708 0.022 RESID 79 (L): CA 53.741 53.741 52.939 0.802 RESID 79 (L): CB 43.627 43.627 44.387 -0.760 RESID 79 (L): H 9.534 9.534 8.891 0.643 RESID 80 (T): N 116.461 116.461 117.184 -0.723 RESID 80 (T): HA 5.072 5.072 5.074 -0.002 RESID 80 (T): C 173.854 173.854 172.930 0.924 RESID 80 (T): CA 61.613 61.613 61.536 0.077 RESID 80 (T): CB 71.007 71.007 71.410 -0.403 RESID 80 (T): H 8.533 8.533 8.107 0.426 RESID 81 (N): N 127.035 127.035 124.322 2.713 RESID 81 (N): HA 5.582 5.582 5.361 0.221 RESID 81 (N): C 173.309 173.309 173.880 -0.571 RESID 81 (N): CA 51.878 51.878 52.208 -0.330 RESID 81 (N): CB 42.000 42.000 42.090 -0.090 RESID 81 (N): H 8.817 8.817 8.915 -0.098 RESID 82 (T): N 118.340 118.340 120.949 -2.609 RESID 82 (T): HA 5.222 5.222 5.163 0.059 RESID 82 (T): C 174.330 174.330 172.872 1.458 RESID 82 (T): CA 60.911 60.911 61.658 -0.747 RESID 82 (T): CB 71.607 71.607 71.653 -0.046 RESID 82 (T): H 8.594 8.594 9.179 -0.585 RESID 83 (I): N 122.912 122.912 126.029 -3.117 RESID 83 (I): HA 4.900 4.900 4.494 0.406 RESID 83 (I): C 174.633 174.633 174.313 0.320 RESID 83 (I): CA 60.624 60.624 59.952 0.672 RESID 83 (I): CB 42.031 42.031 39.602 2.429 RESID 83 (I): H 8.867 8.867 8.819 0.048 RESID 84 (N): N 126.491 126.491 125.888 0.603 RESID 84 (N): HA 5.207 5.207 4.945 0.262 RESID 84 (N): C 173.972 173.972 174.295 -0.323 RESID 84 (N): CA 52.704 52.704 52.341 0.363 RESID 84 (N): CB 40.130 40.130 39.725 0.405 RESID 84 (N): H 8.782 8.782 8.562 0.220 RESID 85 (Y): N 120.162 120.162 119.197 0.965 RESID 85 (Y): HA 5.731 5.731 5.452 0.279 RESID 85 (Y): C 172.303 172.303 173.434 -1.131 RESID 85 (Y): CA 55.193 55.193 55.460 -0.267 RESID 85 (Y): CB 42.431 42.431 42.196 0.235 RESID 85 (Y): H 8.895 8.895 8.723 0.172 RESID 86 (E): N 118.783 118.783 119.772 -0.989 RESID 86 (E): HA 5.003 5.003 4.914 0.089 RESID 86 (E): C 175.468 175.468 174.658 0.810 RESID 86 (E): CA 53.763 53.763 54.286 -0.523 RESID 86 (E): CB 33.572 33.572 34.758 -1.186 RESID 86 (E): H 9.161 9.161 8.632 0.529 RESID 87 (I): N 119.716 119.716 124.282 -4.566 RESID 87 (I): HA 5.164 5.164 4.934 0.230 RESID 87 (I): C 174.776 174.776 174.784 -0.008 RESID 87 (I): CA 59.359 59.359 58.386 0.973 RESID 87 (I): CB 37.917 37.917 37.975 -0.058 RESID 87 (I): H 8.490 8.490 9.172 -0.682 RESID 88 (V): N 129.762 129.762 128.265 1.497 RESID 88 (V): HA 4.742 4.742 4.754 -0.012 RESID 88 (V): C 176.193 176.193 175.809 0.384 RESID 88 (V): CA 60.898 60.898 61.159 -0.261 RESID 88 (V): CB 35.056 35.056 32.957 2.099 RESID 88 (V): H 9.662 9.662 9.021 0.641 RESID 89 (G): N 114.762 114.762 116.328 -1.566 RESID 89 (G): C 173.163 173.163 173.112 0.051 RESID 89 (G): CA 43.544 43.544 43.951 -0.407 RESID 89 (G): H 8.925 8.925 9.280 -0.355 RESID 90 (A): N 125.419 125.419 123.047 2.372 RESID 90 (A): HA 4.220 4.220 4.614 -0.394 RESID 90 (A): C 178.666 178.666 177.361 1.305 RESID 90 (A): CA 52.315 52.315 50.882 1.433 RESID 90 (A): CB 18.586 18.586 20.608 -2.022 RESID 90 (A): H 8.218 8.218 8.383 -0.165 RESID 91 (N): N 114.731 114.731 117.491 -2.760 RESID 91 (N): HA 4.171 4.171 4.365 -0.194 RESID 91 (N): C 173.716 173.716 174.404 -0.688 RESID 91 (N): CA 54.306 54.306 54.432 -0.126 RESID 91 (N): CB 36.930 36.930 37.184 -0.254 RESID 91 (N): H 8.834 8.834 8.969 -0.135 RESID 92 (D): N 110.149 110.149 113.206 -3.057 RESID 92 (D): HA 3.812 3.812 4.156 -0.344 RESID 92 (D): C 175.028 175.028 175.172 -0.144 RESID 92 (D): CA 55.519 55.519 55.145 0.374 RESID 92 (D): CB 39.173 39.173 40.043 -0.870 RESID 92 (D): H 8.272 8.272 8.307 -0.035 RESID 93 (L): N 119.334 119.334 121.312 -1.978 RESID 93 (L): HA 4.171 4.171 4.439 -0.268 RESID 93 (L): C 175.940 175.940 176.242 -0.302 RESID 93 (L): CA 54.728 54.728 55.112 -0.384 RESID 93 (L): CB 42.249 42.249 43.328 -1.079 RESID 93 (L): H 7.043 7.043 7.505 -0.463 RESID 94 (V): N 125.271 125.271 125.558 -0.287 RESID 94 (V): HA 3.713 3.713 4.168 -0.455 RESID 94 (V): C 175.993 175.993 175.144 0.849 RESID 94 (V): CA 64.195 64.195 63.639 0.556 RESID 94 (V): CB 31.253 31.253 32.273 -1.020 RESID 94 (V): H 8.502 8.502 8.480 0.022 RESID 95 (L): N 127.142 127.142 129.936 -2.794 RESID 95 (L): HA 4.159 4.159 4.456 -0.297 RESID 95 (L): C 177.361 177.361 176.669 0.692 RESID 95 (L): CA 55.684 55.684 55.851 -0.167 RESID 95 (L): CB 42.454 42.454 43.396 -0.942 RESID 95 (L): H 9.377 9.377 9.124 0.253 RESID 96 (M): N 112.901 112.901 114.829 -1.928 RESID 96 (M): HA 4.532 4.532 4.746 -0.214 RESID 96 (M): C 173.518 173.518 173.675 -0.157 RESID 96 (M): CA 54.981 54.981 55.234 -0.253 RESID 96 (M): CB 36.740 36.740 36.039 0.701 RESID 96 (M): H 7.480 7.480 7.578 -0.098 RESID 97 (S): N 115.785 115.785 118.818 -3.033 RESID 97 (S): HA 4.844 4.844 4.922 -0.078 RESID 97 (S): C 172.748 172.748 172.923 -0.175 RESID 97 (S): CA 56.707 56.707 56.917 -0.210 RESID 97 (S): CB 64.406 64.406 65.588 -1.182 RESID 97 (S): H 8.326 8.326 8.470 -0.144 RESID 98 (N): N 122.291 122.291 121.137 1.154 RESID 98 (N): HA 4.498 4.498 4.837 -0.339 RESID 98 (N): C 172.093 172.093 172.086 0.007 RESID 98 (N): CA 52.115 52.115 52.582 -0.467 RESID 98 (N): CB 42.543 42.543 42.014 0.528 RESID 98 (N): H 8.071 8.071 8.264 -0.193 RESID 99 (Q): N 117.458 117.458 117.492 -0.034 RESID 99 (Q): HA 5.498 5.498 5.065 0.433 RESID 99 (Q): C 175.264 175.264 174.457 0.807 RESID 99 (Q): CA 54.123 54.123 54.469 -0.346 RESID 99 (Q): CB 32.595 32.595 32.464 0.131 RESID 99 (Q): H 9.254 9.254 8.234 1.020 RESID 100 (V): N 116.230 116.230 116.734 -0.504 RESID 100 (V): HA 4.677 4.677 4.640 0.037 RESID 100 (V): C 173.634 173.634 174.077 -0.443 RESID 100 (V): CA 59.652 59.652 60.598 -0.946 RESID 100 (V): CB 34.169 34.169 35.051 -0.882 RESID 100 (V): H 8.727 8.727 8.487 0.240 RESID 101 (Q): N 122.155 122.155 120.819 1.336 RESID 101 (Q): HA 5.372 5.372 5.462 -0.090 RESID 101 (Q): C 173.897 173.897 173.955 -0.058 RESID 101 (Q): CA 54.764 54.764 53.763 1.001 RESID 101 (Q): CB 34.185 34.185 32.668 1.517 RESID 101 (Q): H 8.600 8.600 8.320 0.280 RESID 102 (V): N 121.390 121.390 119.390 2.000 RESID 102 (V): HA 4.478 4.478 4.476 0.002 RESID 102 (V): C 172.571 172.571 173.780 -1.209 RESID 102 (V): CA 60.239 60.239 60.923 -0.685 RESID 102 (V): CB 35.081 35.081 35.492 -0.411 RESID 102 (V): H 8.599 8.599 8.347 0.252 RESID 103 (Q): N 124.059 124.059 126.634 -2.575 RESID 103 (Q): HA 5.609 5.609 5.104 0.505 RESID 103 (Q): C 174.976 174.976 174.990 -0.014 RESID 103 (Q): CA 54.219 54.219 54.494 -0.275 RESID 103 (Q): CB 33.577 33.577 30.362 3.215 RESID 103 (Q): H 8.321 8.321 8.526 -0.205 RESID 104 (K): N 123.508 123.508 126.010 -2.502 RESID 104 (K): HA 4.657 4.657 4.744 -0.087 RESID 104 (K): C 174.236 174.236 174.494 -0.258 RESID 104 (K): CA 54.326 54.326 55.157 -0.831 RESID 104 (K): CB 37.702 37.702 36.014 1.688 RESID 104 (K): H 8.919 8.919 8.572 0.347 RESID 105 (V): N 121.315 121.315 123.227 -1.912 RESID 105 (V): HA 5.112 5.112 4.448 0.664 RESID 105 (V): C 175.505 175.505 175.230 0.275 RESID 105 (V): CA 60.630 60.630 60.832 -0.202 RESID 105 (V): CB 33.812 33.812 33.583 0.229 RESID 105 (V): H 8.260 8.260 8.628 -0.368 RESID 106 (Y): N 126.079 126.079 128.977 -2.898 RESID 106 (Y): HA 4.810 4.810 4.697 0.113 RESID 106 (Y): C 172.305 172.305 175.537 -3.232 RESID 106 (Y): CA 56.004 56.004 55.014 0.990 RESID 106 (Y): CB 41.395 41.395 39.170 2.225 RESID 106 (Y): H 9.063 9.063 8.996 0.067 RESID 107 (V): N 122.345 122.345 125.399 -3.054 RESID 107 (V): HA 4.317 4.317 4.071 0.246 RESID 107 (V): H 8.061 8.061 8.665 -0.604 RESID 108 (H): N 126.177 126.177 128.421 -2.244 RESID 108 (H): HA 4.519 4.519 4.808 -0.289 RESID 108 (H): C 173.558 173.558 174.284 -0.726 RESID 108 (H): CA 55.670 55.670 54.947 0.723 RESID 108 (H): CB 31.110 31.110 31.116 -0.006 RESID 108 (H): H 8.704 8.704 8.744 -0.040 RESID 109 (D): N 126.532 126.532 126.107 0.425 RESID 109 (D): HA 4.477 4.477 4.763 -0.286 RESID 109 (D): C 176.580 176.580 176.547 0.033 RESID 109 (D): CA 52.732 52.732 53.189 -0.457 RESID 109 (D): CB 41.649 41.649 43.552 -1.903 RESID 109 (D): H 8.189 8.189 8.315 -0.126 RESID 110 (E): N 123.526 123.526 121.309 2.217 RESID 110 (E): HA 3.909 3.909 4.175 -0.266 RESID 110 (E): C 176.637 176.637 178.282 -1.645 RESID 110 (E): CA 57.604 57.604 59.258 -1.654 RESID 110 (E): CB 29.328 29.328 29.821 -0.493 RESID 110 (E): H 8.583 8.583 8.883 -0.300 RESID 111 (N): N 116.052 116.052 117.534 -1.482 RESID 111 (N): HA 4.560 4.560 4.570 -0.010 RESID 111 (N): C 174.960 174.960 176.320 -1.360 RESID 111 (N): CA 53.556 53.556 55.164 -1.608 RESID 111 (N): CB 38.658 38.658 38.792 -0.134 RESID 111 (N): H 8.381 8.381 8.729 -0.348 RESID 112 (N): N 118.383 118.383 118.559 -0.176 RESID 112 (N): HA 4.599 4.599 4.884 -0.285 RESID 112 (N): C 175.021 175.021 175.272 -0.251 RESID 112 (N): CA 52.453 52.453 52.516 -0.063 RESID 112 (N): CB 38.144 38.144 38.266 -0.122 RESID 112 (N): H 7.698 7.698 8.065 -0.367 RESID 113 (L): N 123.168 123.168 122.320 0.848 RESID 113 (L): HA 4.059 4.059 4.295 -0.236 RESID 113 (L): C 178.231 178.231 177.940 0.291 RESID 113 (L): CA 56.547 56.547 58.384 -1.837 RESID 113 (L): CB 41.602 41.602 42.332 -0.730 RESID 113 (L): H 8.318 8.318 7.369 0.949 RESID 114 (I): N 118.587 118.587 115.449 3.138 RESID 114 (I): HA 3.987 3.987 4.101 -0.114 RESID 114 (I): C 177.277 177.277 178.066 -0.789 RESID 114 (I): CA 61.888 61.888 63.164 -1.276 RESID 114 (I): CB 38.014 38.014 37.870 0.144 RESID 114 (I): H 7.903 7.903 7.950 -0.047 RESID 115 (G): N 110.527 110.527 108.045 2.482 RESID 115 (G): C 175.309 175.309 176.194 -0.885 RESID 115 (G): CA 45.748 45.748 47.072 -1.324 RESID 115 (G): H 8.091 8.091 8.092 -0.001 RESID 116 (S): N 116.817 116.817 115.636 1.181 RESID 116 (S): HA 4.274 4.274 4.013 0.261 RESID 116 (S): C 175.338 175.338 176.231 -0.893 RESID 116 (S): CA 60.457 60.457 61.338 -0.881 RESID 116 (S): CB 63.087 63.087 62.601 0.486 RESID 116 (S): H 8.274 8.274 8.337 -0.063 RESID 117 (D): N 121.707 121.707 118.471 3.236 RESID 117 (D): HA 4.353 4.353 4.483 -0.130 RESID 117 (D): C 178.565 178.565 177.444 1.121 RESID 117 (D): CA 56.480 56.480 56.785 -0.305 RESID 117 (D): CB 40.113 40.113 40.705 -0.592 RESID 117 (D): H 8.478 8.478 7.792 0.686 RESID 118 (Q): N 120.557 120.557 116.838 3.719 RESID 118 (Q): HA 4.009 4.009 4.320 -0.311 RESID 118 (Q): C 176.125 176.125 177.614 -1.489 RESID 118 (Q): CA 58.435 58.435 57.169 1.266 RESID 118 (Q): CB 28.016 28.016 28.725 -0.709 RESID 118 (Q): H 8.000 8.000 7.511 0.489 RESID 119 (E): N 121.093 121.093 119.519 1.574 RESID 119 (E): HA 3.887 3.887 4.217 -0.330 RESID 119 (E): C 178.526 178.526 178.096 0.430 RESID 119 (E): CA 59.168 59.168 57.678 1.490 RESID 119 (E): CB 29.598 29.598 29.518 0.080 RESID 119 (E): H 8.154 8.154 7.579 0.575 RESID 120 (A): N 121.017 121.017 122.170 -1.153 RESID 120 (A): HA 3.588 3.588 3.873 -0.285 RESID 120 (A): C 179.194 179.194 178.989 0.205 RESID 120 (A): CA 54.712 54.712 55.428 -0.716 RESID 120 (A): CB 17.532 17.532 18.403 -0.871 RESID 120 (A): H 8.022 8.022 7.931 0.091 RESID 121 (A): N 119.511 119.511 118.835 0.676 RESID 121 (A): HA 3.849 3.849 4.013 -0.164 RESID 121 (A): C 176.545 176.545 179.174 -2.629 RESID 121 (A): CA 54.999 54.999 54.479 0.520 RESID 121 (A): CB 17.817 17.817 18.028 -0.211 RESID 121 (A): H 7.716 7.716 8.168 -0.453 RESID 122 (Q): N 119.148 119.148 119.695 -0.547 RESID 122 (Q): HA 3.973 3.973 4.091 -0.118 RESID 122 (Q): CA 58.553 58.553 58.481 0.072 RESID 122 (Q): CB 27.701 27.701 28.515 -0.814 RESID 122 (Q): H 7.938 7.938 7.805 0.133 RESID 123 (L): N 121.146 121.146 120.778 0.368 RESID 123 (L): HA 3.956 3.956 3.899 0.057 RESID 123 (L): C 179.344 179.344 179.113 0.231 RESID 123 (L): CA 57.763 57.763 57.679 0.084 RESID 123 (L): CB 41.695 41.695 40.174 1.521 RESID 123 (L): H 7.900 7.900 7.813 0.087 RESID 124 (R): N 117.698 117.698 119.580 -1.882 RESID 124 (R): HA 3.876 3.876 4.085 -0.209 RESID 124 (R): C 179.699 179.699 179.250 0.449 RESID 124 (R): CA 59.587 59.587 58.933 0.654 RESID 124 (R): CB 29.571 29.571 29.610 -0.039 RESID 124 (R): H 8.194 8.194 8.085 0.109 RESID 125 (S): N 115.296 115.296 115.004 0.292 RESID 125 (S): HA 4.055 4.055 4.199 -0.144 RESID 125 (S): C 179.710 179.710 177.012 2.698 RESID 125 (S): CA 59.360 59.360 61.937 -2.576 RESID 125 (S): CB 62.382 62.382 62.943 -0.561 RESID 125 (S): H 7.784 7.784 8.169 -0.385 RESID 126 (E): N 123.239 123.239 122.552 0.687 RESID 126 (E): HA 3.890 3.890 4.050 -0.160 RESID 126 (E): H 7.961 7.961 7.730 0.231 RESID 127 (M): N 118.440 118.440 119.536 -1.096 RESID 127 (M): HA 3.891 3.891 4.496 -0.605 RESID 127 (M): H 8.409 8.409 8.540 -0.131 RESID 129 (R): N 118.026 118.026 117.950 0.076 RESID 129 (R): HA 3.848 3.848 4.147 -0.299 RESID 129 (R): H 7.579 7.579 8.212 -0.633 RESID 130 (D): N 120.072 120.072 121.463 -1.391 RESID 130 (D): HA 4.262 4.262 4.392 -0.130 RESID 130 (D): CA 57.362 57.362 57.487 -0.125 RESID 130 (D): CB 41.111 41.111 40.611 0.500 RESID 130 (D): H 7.946 7.946 7.733 0.213 RESID 131 (L): N 120.408 120.408 119.314 1.094 RESID 131 (L): HA 3.839 3.839 4.039 -0.200 RESID 131 (L): H 8.212 8.212 7.508 0.704 RESID 132 (I): N 118.499 118.499 117.414 1.085 RESID 132 (I): HA 3.440 3.440 3.682 -0.242 RESID 132 (I): CA 64.309 64.309 64.065 0.244 RESID 132 (I): CB 36.324 36.324 36.599 -0.275 RESID 132 (I): H 8.183 8.183 7.534 0.649 RESID 133 (Q): N 121.151 121.151 119.533 1.618 RESID 133 (Q): HA 3.900 3.900 4.036 -0.136 RESID 133 (Q): CA 59.285 59.285 58.775 0.510 RESID 133 (Q): CB 27.720 27.720 28.131 -0.411 RESID 133 (Q): H 8.224 8.224 7.944 0.280 RESID 134 (Q): N 118.656 118.656 117.793 0.863 RESID 134 (Q): HA 3.898 3.898 4.139 -0.241 RESID 134 (Q): CA 59.616 59.616 57.768 1.848 RESID 134 (Q): CB 29.344 29.344 28.684 0.660 RESID 134 (Q): H 8.377 8.377 8.045 0.332 RESID 135 (L): N 120.442 120.442 121.467 -1.025 RESID 135 (L): HA 3.623 3.623 4.070 -0.447 RESID 135 (L): C 178.231 178.231 178.683 -0.452 RESID 135 (L): CA 58.204 58.204 57.325 0.879 RESID 135 (L): CB 41.891 41.891 41.767 0.124 RESID 135 (L): H 8.327 8.327 8.140 0.187 RESID 136 (S): N 113.641 113.641 116.339 -2.698 RESID 136 (S): HA 3.840 3.840 3.949 -0.109 RESID 136 (S): CA 62.681 62.681 61.557 1.124 RESID 136 (S): CB 62.853 62.853 62.486 0.367 RESID 136 (S): H 8.411 8.411 8.519 -0.108 RESID 137 (M): N 118.314 118.314 119.643 -1.329 RESID 137 (M): HA 3.962 3.962 4.232 -0.270 RESID 137 (M): C 179.626 179.626 178.391 1.235 RESID 137 (M): CA 58.585 58.585 57.635 0.950 RESID 137 (M): CB 32.167 32.167 31.526 0.641 RESID 137 (M): H 8.069 8.069 7.580 0.489 RESID 138 (R): N 118.991 118.991 118.008 0.983 RESID 138 (R): HA 3.946 3.946 4.124 -0.178 RESID 138 (R): C 179.878 179.878 177.937 1.941 RESID 138 (R): CA 58.280 58.280 57.868 0.412 RESID 138 (R): CB 28.946 28.946 29.238 -0.292 RESID 138 (R): H 7.798 7.798 7.681 0.117 RESID 139 (L): N 118.356 118.356 117.013 1.343 RESID 139 (L): HA 3.910 3.910 4.119 -0.209 RESID 139 (L): C 178.953 178.953 179.175 -0.222 RESID 139 (L): CA 56.982 56.982 56.975 0.007 RESID 139 (L): CB 41.620 41.620 41.000 0.620 RESID 139 (L): H 7.844 7.844 7.627 0.217 RESID 140 (Q): N 118.057 118.057 116.506 1.551 RESID 140 (Q): HA 3.336 3.336 4.373 -1.037 RESID 140 (Q): C 175.613 175.613 176.666 -1.053 RESID 140 (Q): CA 58.180 58.180 57.607 0.573 RESID 140 (Q): CB 28.471 28.471 29.098 -0.627 RESID 140 (Q): H 7.957 7.957 7.454 0.503 RESID 141 (A): N 116.954 116.954 122.259 -5.305 RESID 141 (A): HA 4.142 4.142 4.517 -0.375 RESID 141 (A): C 177.784 177.784 176.564 1.220 RESID 141 (A): CA 51.959 51.959 51.908 0.050 RESID 141 (A): CB 19.007 19.007 19.271 -0.264 RESID 141 (A): H 6.866 6.866 7.473 -0.607 RESID 142 (L): N 117.770 117.770 117.132 0.638 RESID 142 (L): HA 4.513 4.513 4.733 -0.220 RESID 142 (L): C 176.673 176.673 175.776 0.897 RESID 142 (L): CA 54.505 54.505 53.867 0.638 RESID 142 (L): CB 43.211 43.211 44.105 -0.894 RESID 142 (L): H 6.987 6.987 7.131 -0.144 RESID 143 (T): N 109.535 109.535 109.731 -0.196 RESID 143 (T): HA 4.781 4.781 4.779 0.002 RESID 143 (T): C 173.488 173.488 174.065 -0.577 RESID 143 (T): CA 57.731 57.731 57.794 -0.063 RESID 143 (T): CB 69.561 69.561 70.480 -0.919 RESID 143 (T): H 7.460 7.460 7.875 -0.415 RESID 144 (P): HA 3.980 3.980 4.082 -0.102 RESID 144 (P): CA 65.546 65.546 65.529 0.017 RESID 144 (P): CB 31.597 31.597 31.475 0.122 RESID 145 (A): N 117.211 117.211 119.604 -2.393 RESID 145 (A): HA 4.056 4.056 4.005 0.051 RESID 145 (A): CA 55.023 55.023 55.334 -0.312 RESID 145 (A): CB 18.087 18.087 18.198 -0.111 RESID 145 (A): H 7.993 7.993 8.461 -0.468 RESID 146 (Q): N 118.478 118.478 117.806 0.672 RESID 146 (Q): HA 3.963 3.963 4.096 -0.133 RESID 146 (Q): C 179.928 179.928 178.728 1.200 RESID 146 (Q): CA 58.349 58.349 58.362 -0.014 RESID 146 (Q): CB 28.591 28.591 28.456 0.135 RESID 146 (Q): H 7.718 7.718 7.590 0.128 RESID 147 (L): N 121.575 121.575 121.120 0.455 RESID 147 (L): HA 3.808 3.808 4.020 -0.212 RESID 147 (L): C 178.060 178.060 178.805 -0.745 RESID 147 (L): CA 57.753 57.753 57.647 0.106 RESID 147 (L): CB 40.179 40.179 41.377 -1.198 RESID 147 (L): H 7.731 7.731 7.933 -0.202 RESID 148 (D): N 120.271 120.271 120.388 -0.117 RESID 148 (D): HA 4.438 4.438 4.391 0.047 RESID 148 (D): C 179.343 179.343 178.513 0.830 RESID 148 (D): CA 57.107 57.107 58.306 -1.199 RESID 148 (D): CB 40.248 40.248 41.413 -1.165 RESID 148 (D): H 8.679 8.679 8.615 0.064 RESID 149 (E): N 120.247 120.247 119.231 1.016 RESID 149 (E): HA 4.112 4.112 3.977 0.135 RESID 149 (E): C 178.408 178.408 178.814 -0.406 RESID 149 (E): CA 58.770 58.770 59.129 -0.359 RESID 149 (E): CB 28.795 28.795 29.050 -0.255 RESID 149 (E): H 7.736 7.736 8.423 -0.687 RESID 150 (A): N 121.954 121.954 122.111 -0.157 RESID 150 (A): HA 4.140 4.140 3.987 0.153 RESID 150 (A): C 180.839 180.839 179.707 1.132 RESID 150 (A): CA 54.787 54.787 54.994 -0.207 RESID 150 (A): CB 17.769 17.769 18.409 -0.640 RESID 150 (A): H 7.992 7.992 7.735 0.257 RESID 151 (Q): N 121.355 121.355 119.548 1.807 RESID 151 (Q): HA 3.823 3.823 4.027 -0.204 RESID 151 (Q): C 177.510 177.510 178.013 -0.503 RESID 151 (Q): CA 59.430 59.430 59.191 0.239 RESID 151 (Q): CB 27.940 27.940 28.622 -0.682 RESID 151 (Q): H 8.782 8.782 8.204 0.578 RESID 152 (R): N 119.576 119.576 119.705 -0.129 RESID 152 (R): HA 4.020 4.020 4.251 -0.231 RESID 152 (R): C 180.673 180.673 178.961 1.712 RESID 152 (R): CA 59.722 59.722 58.918 0.804 RESID 152 (R): CB 30.129 30.129 29.606 0.523 RESID 152 (R): H 8.014 8.014 7.790 0.224 RESID 153 (Q): N 118.474 118.474 118.882 -0.408 RESID 153 (Q): HA 4.013 4.013 4.118 -0.105 RESID 153 (Q): C 178.810 178.810 178.392 0.418 RESID 153 (Q): CA 58.647 58.647 58.383 0.264 RESID 153 (Q): CB 27.841 27.841 28.131 -0.290 RESID 153 (Q): H 8.281 8.281 8.254 0.027 RESID 154 (A): N 123.366 123.366 123.098 0.268 RESID 154 (A): HA 4.148 4.148 4.064 0.084 RESID 154 (A): C 181.219 181.219 179.729 1.490 RESID 154 (A): CA 54.938 54.938 54.901 0.037 RESID 154 (A): CB 18.474 18.474 18.038 0.437 RESID 154 (A): H 8.379 8.379 7.846 0.533 RESID 155 (E): N 119.814 119.814 119.575 0.239 RESID 155 (E): HA 3.852 3.852 3.901 -0.049 RESID 155 (E): C 181.624 181.624 179.041 2.583 RESID 155 (E): CA 59.224 59.224 59.511 -0.287 RESID 155 (E): CB 29.183 29.183 29.565 -0.382 RESID 155 (E): H 8.593 8.593 8.543 0.050 RESID 156 (A): N 121.979 121.979 121.838 0.141 RESID 156 (A): HA 4.066 4.066 4.062 0.004 RESID 156 (A): C 180.926 180.926 179.278 1.648 RESID 156 (A): CA 54.703 54.703 55.249 -0.546 RESID 156 (A): CB 17.610 17.610 18.230 -0.619 RESID 156 (A): H 7.786 7.786 8.205 -0.419 RESID 157 (K): N 119.944 119.944 119.603 0.341 RESID 157 (K): HA 4.010 4.010 3.981 0.029 RESID 157 (K): C 178.564 178.564 178.546 0.018 RESID 157 (K): CA 58.684 58.684 59.356 -0.672 RESID 157 (K): CB 31.471 31.471 32.499 -1.028 RESID 157 (K): H 7.907 7.907 8.039 -0.132 RESID 158 (A): N 121.041 121.041 121.098 -0.057 RESID 158 (A): HA 4.091 4.091 4.044 0.047 RESID 158 (A): CA 54.712 54.712 55.203 -0.491 RESID 158 (A): CB 17.795 17.795 18.316 -0.521 RESID 158 (A): H 7.849 7.849 8.460 -0.611 RESID 159 (K): N 118.733 118.733 119.227 -0.494 RESID 159 (K): HA 4.006 4.006 4.119 -0.113 RESID 159 (K): CA 58.720 58.720 58.811 -0.091 RESID 159 (K): CB 32.568 32.568 32.586 -0.018 RESID 159 (K): H 7.886 7.886 7.891 -0.005 RESID 160 (A): N 121.395 121.395 122.506 -1.111 RESID 160 (A): HA 4.103 4.103 4.062 0.041 RESID 160 (A): CA 54.342 54.342 55.119 -0.777 RESID 160 (A): CB 17.929 17.929 18.339 -0.410 RESID 160 (A): H 7.723 7.723 8.497 -0.774 RESID 161 (E): N 118.001 118.001 118.142 -0.141 RESID 161 (E): HA 3.996 3.996 3.979 0.017 RESID 161 (E): CA 58.087 58.087 58.994 -0.907 RESID 161 (E): CB 29.453 29.453 29.601 -0.148 RESID 161 (E): H 8.066 8.066 8.412 -0.346 RESID 162 (A): N 121.483 121.483 122.020 -0.537 RESID 162 (A): HA 4.103 4.103 4.119 -0.016 RESID 162 (A): C 180.513 180.513 180.294 0.219 RESID 162 (A): CA 53.743 53.743 54.843 -1.099 RESID 162 (A): CB 18.250 18.250 18.252 -0.002 RESID 162 (A): H 7.719 7.719 7.460 0.259 RESID 163 (E): N 117.589 117.589 117.278 0.311 RESID 163 (E): HA 4.027 4.027 4.077 -0.050 RESID 163 (E): C 174.054 174.054 177.389 -3.335 RESID 163 (E): CA 57.185 57.185 58.151 -0.966 RESID 163 (E): CB 29.586 29.586 29.637 -0.051 RESID 163 (E): H 7.889 7.889 8.487 -0.598 RESID 164 (A): N 121.791 121.791 120.670 1.121 RESID 164 (A): HA 4.162 4.162 4.266 -0.104 RESID 164 (A): C 176.384 176.384 178.185 -1.801 RESID 164 (A): CA 52.656 52.656 52.656 0.000 RESID 164 (A): CB 18.655 18.655 19.252 -0.596 RESID 164 (A): H 7.586 7.586 7.459 0.127 RESID 165 (L): N 119.834 119.834 120.164 -0.330 RESID 165 (L): HA 4.221 4.221 4.205 0.016 RESID 165 (L): C 179.010 179.010 176.745 2.265 RESID 165 (L): CA 54.951 54.951 54.895 0.056 RESID 165 (L): CB 41.906 41.906 42.329 -0.423 RESID 165 (L): H 7.675 7.675 7.307 0.368 N HA C CA CB H RESID 3 (S): -3.839 -0.119 ----- -1.297 0.503 -0.491 RESID 4 (G): 0.740 ----- -0.184 -0.140 ----- -0.119 RESID 5 (F): 3.443 -0.935 0.529 1.307 -1.065 0.168 RESID 6 (Q): 0.832 -0.638 0.895 0.297 -2.443 -0.604 RESID 7 (L): -0.702 -0.392 0.347 0.340 -0.253 -0.480 RESID 8 (R): -2.034 -0.455 0.416 0.535 -0.125 -0.281 RESID 9 (G): -2.524 ----- 0.752 0.756 ----- -0.097 RESID 10 (L): -2.420 -0.417 2.102 0.336 -0.032 -0.465 RESID 11 (G): -5.545 ----- 0.975 0.172 ----- 0.008 RESID 12 (D): -1.848 -0.357 0.614 0.474 0.541 -0.214 RESID 13 (A): -4.826 -0.395 1.376 -0.190 -2.019 0.127 RESID 14 (Q): -4.471 -0.241 0.925 0.026 2.199 -0.267 RESID 15 (F): -3.409 -0.088 -1.858 -0.317 -0.140 0.430 RESID 16 (A): 0.492 0.141 1.340 -0.640 0.784 -0.240 RESID 17 (L): 0.188 -0.241 -1.467 0.382 -0.502 -0.354 RESID 18 (K): 1.841 -0.166 1.202 -0.545 -0.558 -0.135 RESID 19 (E): -0.767 -0.062 -0.417 -0.682 -0.059 -0.085 RESID 20 (I): -2.889 -0.583 -2.094 0.088 -0.897 0.346 RESID 21 (D): -2.177 -0.376 0.996 -0.363 -0.895 -0.571 RESID 22 (V): -1.399 0.468 -0.570 -0.611 1.252 -0.890 RESID 23 (S): -5.089 -0.301 1.266 -0.689 -0.622 -0.396 RESID 24 (A): ----- 0.114 ----- -0.022 2.572 -0.278 RESID 25 (R): -4.600 -0.228 ----- ----- ----- -0.697 RESID 27 (A): ----- -0.270 ----- 0.574 -0.880 0.014 RESID 28 (Y): 3.514 -0.209 ----- -0.864 -1.226 0.247 RESID 29 (G): 10.574 ----- ----- -5.232 ----- -0.108 RESID 30 (P): ----- -0.310 ----- 0.745 -1.068 ----- RESID 31 (T): -0.971 -0.435 ----- -0.214 -1.133 -0.463 RESID 32 (V): ----- -0.591 ----- 1.757 -0.512 ----- RESID 33 (R): -1.097 ----- ----- ----- ----- -0.206 RESID 35 (L): 2.714 -0.060 ----- -0.520 -0.373 0.485 RESID 36 (K): 0.631 -0.395 -1.182 1.837 0.333 0.843 RESID 37 (E): -2.911 -0.177 0.000 0.235 0.426 -0.205 RESID 38 (T): -0.525 -0.297 0.513 1.102 -0.636 0.246 RESID 39 (L): 0.264 -0.133 1.141 -0.117 -1.106 -0.276 RESID 40 (E): 2.060 -0.002 -1.972 ----- ----- 0.231 RESID 41 (N): 2.914 -0.128 0.530 0.353 -0.415 0.355 RESID 42 (S): 0.673 -0.062 -0.903 0.242 0.485 0.082 RESID 43 (G): -1.054 ----- -0.369 -0.239 ----- 0.056 RESID 44 (V): -0.729 -0.274 -0.858 -1.456 1.026 0.256 RESID 45 (K): -1.886 -0.202 0.385 -0.125 -0.608 -0.166 RESID 46 (V): 2.788 0.026 0.508 -0.271 -1.241 0.326 RESID 47 (T): 2.838 -0.079 -1.264 -0.742 -2.160 0.158 RESID 48 (S): 4.530 -0.560 ----- -0.056 -0.895 -0.038 RESID 49 (N): -2.415 -0.136 ----- 0.158 -0.554 -0.064 RESID 50 (A): 0.829 -0.414 -1.457 0.262 -0.480 -0.637 RESID 51 (P): ----- -0.145 ----- -0.959 -0.907 ----- RESID 52 (Y): -3.272 -0.036 -0.722 -0.970 -0.448 -1.210 RESID 53 (H): -2.199 0.040 -0.391 -1.521 -3.371 -0.329 RESID 54 (L): 0.344 -0.158 -0.964 1.394 -0.354 0.960 RESID 55 (V): 3.095 -0.751 1.512 0.668 0.945 0.760 RESID 56 (L): -1.893 -0.297 -2.151 -0.502 -1.717 0.094 RESID 57 (V): -0.901 -0.235 0.031 0.653 0.371 -0.447 RESID 58 (R): -0.731 -0.024 -0.564 1.480 1.069 -0.042 RESID 59 (E): -0.095 -0.403 -0.276 0.327 1.791 -0.385 RESID 60 (D): -1.981 0.121 -0.366 -0.624 1.295 -0.274 RESID 61 (N): 2.318 0.422 ----- 0.685 2.575 -0.035 RESID 62 (Q): -1.797 0.862 0.054 ----- ----- 0.543 RESID 63 (Q): -2.078 0.761 -0.808 -0.701 2.050 0.071 RESID 64 (R): -3.555 0.013 -0.280 ----- ----- 0.158 RESID 65 (T): 1.738 -0.407 -0.423 0.493 -0.727 0.348 RESID 66 (V): 4.129 -0.120 -0.054 -0.280 0.764 -0.311 RESID 67 (S): 2.791 0.082 0.147 -1.044 0.123 -0.130 RESID 68 (Y): 0.825 0.111 1.282 -0.317 0.364 -0.184 RESID 69 (T): -1.747 -0.214 -0.111 1.022 0.145 0.092 RESID 70 (G): -6.376 ----- -0.361 -0.254 ----- -0.924 RESID 71 (S): -4.270 -0.324 -0.170 0.361 -1.167 -0.218 RESID 72 (A): 1.303 0.091 -0.887 0.446 -0.301 0.093 RESID 73 (R): -1.280 0.539 -0.395 -0.472 2.135 -0.329 RESID 74 (G): -0.133 ----- -0.609 ----- ----- -0.383 RESID 75 (A): -0.531 -0.339 ----- 1.561 -0.888 0.834 RESID 76 (E): -0.900 0.122 -0.035 ----- ----- -0.183 RESID 77 (F): -2.118 0.488 -1.624 -2.220 1.691 0.772 RESID 78 (E): -0.663 0.059 1.020 -0.584 -0.134 0.665 RESID 79 (L): 6.593 0.486 0.022 0.802 -0.760 0.643 RESID 80 (T): -0.723 -0.002 0.924 0.077 -0.403 0.426 RESID 81 (N): 2.713 0.221 -0.571 -0.330 -0.090 -0.098 RESID 82 (T): -2.609 0.059 1.458 -0.747 -0.046 -0.585 RESID 83 (I): -3.117 0.406 0.320 0.672 2.429 0.048 RESID 84 (N): 0.603 0.262 -0.323 0.363 0.405 0.220 RESID 85 (Y): 0.965 0.279 -1.131 -0.267 0.235 0.172 RESID 86 (E): -0.989 0.089 0.810 -0.523 -1.186 0.529 RESID 87 (I): -4.566 0.230 -0.008 0.973 -0.058 -0.682 RESID 88 (V): 1.497 -0.012 0.384 -0.261 2.099 0.641 RESID 89 (G): -1.566 ----- 0.051 -0.407 ----- -0.355 RESID 90 (A): 2.372 -0.394 1.305 1.433 -2.022 -0.165 RESID 91 (N): -2.760 -0.194 -0.688 -0.126 -0.254 -0.135 RESID 92 (D): -3.057 -0.344 -0.144 0.374 -0.870 -0.035 RESID 93 (L): -1.978 -0.268 -0.302 -0.384 -1.079 -0.463 RESID 94 (V): -0.287 -0.455 0.849 0.556 -1.020 0.022 RESID 95 (L): -2.794 -0.297 0.692 -0.167 -0.942 0.253 RESID 96 (M): -1.928 -0.214 -0.157 -0.253 0.701 -0.098 RESID 97 (S): -3.033 -0.078 -0.175 -0.210 -1.182 -0.144 RESID 98 (N): 1.154 -0.339 0.007 -0.467 0.528 -0.193 RESID 99 (Q): -0.034 0.433 0.807 -0.346 0.131 1.020 RESID 100 (V): -0.504 0.037 -0.443 -0.946 -0.882 0.240 RESID 101 (Q): 1.336 -0.090 -0.058 1.001 1.517 0.280 RESID 102 (V): 2.000 0.002 -1.209 -0.685 -0.411 0.252 RESID 103 (Q): -2.575 0.505 -0.014 -0.275 3.215 -0.205 RESID 104 (K): -2.502 -0.087 -0.258 -0.831 1.688 0.347 RESID 105 (V): -1.912 0.664 0.275 -0.202 0.229 -0.368 RESID 106 (Y): -2.898 0.113 -3.232 0.990 2.225 0.067 RESID 107 (V): -3.054 0.246 ----- ----- ----- -0.604 RESID 108 (H): -2.244 -0.289 -0.726 0.723 -0.006 -0.040 RESID 109 (D): 0.425 -0.286 0.033 -0.457 -1.903 -0.126 RESID 110 (E): 2.217 -0.266 -1.645 -1.654 -0.493 -0.300 RESID 111 (N): -1.482 -0.010 -1.360 -1.608 -0.134 -0.348 RESID 112 (N): -0.176 -0.285 -0.251 -0.063 -0.122 -0.367 RESID 113 (L): 0.848 -0.236 0.291 -1.837 -0.730 0.949 RESID 114 (I): 3.138 -0.114 -0.789 -1.276 0.144 -0.047 RESID 115 (G): 2.482 ----- -0.885 -1.324 ----- -0.001 RESID 116 (S): 1.181 0.261 -0.893 -0.881 0.486 -0.063 RESID 117 (D): 3.236 -0.130 1.121 -0.305 -0.592 0.686 RESID 118 (Q): 3.719 -0.311 -1.489 1.266 -0.709 0.489 RESID 119 (E): 1.574 -0.330 0.430 1.490 0.080 0.575 RESID 120 (A): -1.153 -0.285 0.205 -0.716 -0.871 0.091 RESID 121 (A): 0.676 -0.164 -2.629 0.520 -0.211 -0.453 RESID 122 (Q): -0.547 -0.118 ----- 0.072 -0.814 0.133 RESID 123 (L): 0.368 0.057 0.231 0.084 1.521 0.087 RESID 124 (R): -1.882 -0.209 0.449 0.654 -0.039 0.109 RESID 125 (S): 0.292 -0.144 2.698 -2.576 -0.561 -0.385 RESID 126 (E): 0.687 -0.160 ----- ----- ----- 0.231 RESID 127 (M): -1.096 -0.605 ----- ----- ----- -0.131 RESID 129 (R): 0.076 -0.299 ----- ----- ----- -0.633 RESID 130 (D): -1.391 -0.130 ----- -0.125 0.500 0.213 RESID 131 (L): 1.094 -0.200 ----- ----- ----- 0.704 RESID 132 (I): 1.085 -0.242 ----- 0.244 -0.275 0.649 RESID 133 (Q): 1.618 -0.136 ----- 0.510 -0.411 0.280 RESID 134 (Q): 0.863 -0.241 ----- 1.848 0.660 0.332 RESID 135 (L): -1.025 -0.447 -0.452 0.879 0.124 0.187 RESID 136 (S): -2.698 -0.109 ----- 1.124 0.367 -0.108 RESID 137 (M): -1.329 -0.270 1.235 0.950 0.641 0.489 RESID 138 (R): 0.983 -0.178 1.941 0.412 -0.292 0.117 RESID 139 (L): 1.343 -0.209 -0.222 0.007 0.620 0.217 RESID 140 (Q): 1.551 -1.037 -1.053 0.573 -0.627 0.503 RESID 141 (A): -5.305 -0.375 1.220 0.050 -0.264 -0.607 RESID 142 (L): 0.638 -0.220 0.897 0.638 -0.894 -0.144 RESID 143 (T): -0.196 0.002 -0.577 -0.063 -0.919 -0.415 RESID 144 (P): ----- -0.102 ----- 0.017 0.122 ----- RESID 145 (A): -2.393 0.051 ----- -0.312 -0.111 -0.468 RESID 146 (Q): 0.672 -0.133 1.200 -0.014 0.135 0.128 RESID 147 (L): 0.455 -0.212 -0.745 0.106 -1.198 -0.202 RESID 148 (D): -0.117 0.047 0.830 -1.199 -1.165 0.064 RESID 149 (E): 1.016 0.135 -0.406 -0.359 -0.255 -0.687 RESID 150 (A): -0.157 0.153 1.132 -0.207 -0.640 0.257 RESID 151 (Q): 1.807 -0.204 -0.503 0.239 -0.682 0.578 RESID 152 (R): -0.129 -0.231 1.712 0.804 0.523 0.224 RESID 153 (Q): -0.408 -0.105 0.418 0.264 -0.290 0.027 RESID 154 (A): 0.268 0.084 1.490 0.037 0.437 0.533 RESID 155 (E): 0.239 -0.049 2.583 -0.287 -0.382 0.050 RESID 156 (A): 0.141 0.004 1.648 -0.546 -0.619 -0.419 RESID 157 (K): 0.341 0.029 0.018 -0.672 -1.028 -0.132 RESID 158 (A): -0.057 0.047 ----- -0.491 -0.521 -0.611 RESID 159 (K): -0.494 -0.113 ----- -0.091 -0.018 -0.005 RESID 160 (A): -1.111 0.041 ----- -0.777 -0.410 -0.774 RESID 161 (E): -0.141 0.017 ----- -0.907 -0.148 -0.346 RESID 162 (A): -0.537 -0.016 0.219 -1.099 -0.002 0.259 RESID 163 (E): 0.311 -0.050 -3.335 -0.966 -0.051 -0.598 RESID 164 (A): 1.121 -0.104 -1.801 0.000 -0.596 0.127 RESID 165 (L): -0.330 0.016 2.265 0.056 -0.423 0.368 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 154 Average Difference: 0.337 +/- 2.373 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 169 Average Difference: 0.115 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 127 Average Difference: 0.010 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 149 Average Difference: 0.079 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 141 Average Difference: 0.117 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 156 Average Difference: 0.014 +/- 0.413 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 5.027 -0.717 RESID 2 (T): CA 61.706 61.706 61.312 0.394 RESID 2 (T): CB 69.609 69.609 69.874 -0.265 RESID 3 (S): N 118.064 118.064 116.333 1.731 RESID 3 (S): HA 4.359 4.359 4.801 -0.442 RESID 3 (S): CA 58.304 58.304 57.883 0.421 RESID 3 (S): CB 63.690 63.690 64.863 -1.173 RESID 3 (S): H 8.353 8.353 8.578 -0.225 RESID 4 (G): N 110.234 110.234 108.456 1.778 RESID 4 (G): C 173.807 173.807 172.818 0.989 RESID 4 (G): CA 45.102 45.102 44.892 0.210 RESID 4 (G): H 8.297 8.297 8.486 -0.189 RESID 5 (F): N 119.802 119.802 120.908 -1.106 RESID 5 (F): HA 4.455 4.455 4.918 -0.463 RESID 5 (F): C 175.572 175.572 174.575 0.997 RESID 5 (F): CA 57.673 57.673 57.507 0.166 RESID 5 (F): CB 39.368 39.368 41.025 -1.657 RESID 5 (F): H 8.001 8.001 7.877 0.124 RESID 6 (Q): N 121.797 121.797 121.545 0.252 RESID 6 (Q): HA 4.152 4.152 4.470 -0.318 RESID 6 (Q): C 175.394 175.394 175.317 0.077 RESID 6 (Q): CA 55.373 55.373 55.606 -0.233 RESID 6 (Q): CB 29.344 29.344 29.181 0.163 RESID 6 (Q): H 8.126 8.126 8.669 -0.543 RESID 7 (L): N 123.090 123.090 121.161 1.929 RESID 7 (L): HA 4.173 4.173 4.605 -0.432 RESID 7 (L): C 177.178 177.178 176.619 0.559 RESID 7 (L): CA 54.949 54.949 53.733 1.216 RESID 7 (L): CB 42.091 42.091 42.671 -0.580 RESID 7 (L): H 8.069 8.069 8.388 -0.319 RESID 8 (R): N 121.287 121.287 120.649 0.638 RESID 8 (R): HA 4.212 4.212 4.286 -0.074 RESID 8 (R): C 176.619 176.619 176.787 -0.168 RESID 8 (R): CA 55.897 55.897 56.214 -0.317 RESID 8 (R): CB 30.661 30.661 30.488 0.173 RESID 8 (R): H 8.186 8.186 8.317 -0.131 RESID 9 (G): N 109.515 109.515 109.121 0.394 RESID 9 (G): C 174.132 174.132 174.707 -0.575 RESID 9 (G): CA 45.028 45.028 45.395 -0.367 RESID 9 (G): H 8.300 8.300 8.360 -0.060 RESID 10 (L): N 121.183 121.183 121.127 0.056 RESID 10 (L): HA 4.198 4.198 4.528 -0.330 RESID 10 (L): C 178.097 178.097 177.993 0.104 RESID 10 (L): CA 55.038 55.038 54.906 0.132 RESID 10 (L): CB 42.136 42.136 42.706 -0.570 RESID 10 (L): H 8.073 8.073 7.524 0.549 RESID 11 (G): N 108.847 108.847 108.634 0.213 RESID 11 (G): C 174.052 174.052 173.912 0.140 RESID 11 (G): CA 45.232 45.232 46.187 -0.955 RESID 11 (G): H 8.336 8.336 8.488 -0.152 RESID 12 (D): N 120.222 120.222 117.932 2.290 RESID 12 (D): HA 4.468 4.468 4.912 -0.444 RESID 12 (D): C 176.006 176.006 174.846 1.160 RESID 12 (D): CA 54.242 54.242 52.785 1.457 RESID 12 (D): CB 41.060 41.060 43.140 -2.080 RESID 12 (D): H 8.022 8.022 7.972 0.050 RESID 13 (A): N 123.447 123.447 125.157 -1.710 RESID 13 (A): HA 4.162 4.162 4.534 -0.372 RESID 13 (A): C 177.090 177.090 176.250 0.840 RESID 13 (A): CA 52.277 52.277 52.087 0.191 RESID 13 (A): CB 19.080 19.080 19.808 -0.729 RESID 13 (A): H 7.995 7.995 8.258 -0.263 RESID 14 (Q): N 118.303 118.303 119.318 -1.015 RESID 14 (Q): HA 4.168 4.168 4.669 -0.501 RESID 14 (Q): C 175.612 175.612 175.596 0.016 RESID 14 (Q): CA 55.507 55.507 54.726 0.781 RESID 14 (Q): CB 29.694 29.694 29.985 -0.291 RESID 14 (Q): H 8.059 8.059 8.158 -0.099 RESID 15 (F): N 120.772 120.772 119.330 1.442 RESID 15 (F): HA 4.478 4.478 4.655 -0.177 RESID 15 (F): C 175.191 175.191 176.956 -1.765 RESID 15 (F): CA 57.533 57.533 57.897 -0.364 RESID 15 (F): CB 39.711 39.711 39.532 0.179 RESID 15 (F): H 8.393 8.393 8.813 -0.420 RESID 16 (A): N 124.369 124.369 123.457 0.912 RESID 16 (A): HA 4.280 4.280 4.089 0.191 RESID 16 (A): C 178.344 178.344 177.513 0.831 RESID 16 (A): CA 52.709 52.709 53.625 -0.916 RESID 16 (A): CB 19.694 19.694 18.972 0.722 RESID 16 (A): H 8.360 8.360 8.620 -0.260 RESID 17 (L): N 118.975 118.975 118.814 0.161 RESID 17 (L): HA 4.152 4.152 4.432 -0.280 RESID 17 (L): C 175.721 175.721 176.605 -0.884 RESID 17 (L): CA 54.861 54.861 54.320 0.541 RESID 17 (L): CB 42.144 42.144 42.908 -0.764 RESID 17 (L): H 8.024 8.024 8.070 -0.046 RESID 18 (K): N 119.377 119.377 116.825 2.552 RESID 18 (K): HA 4.270 4.270 4.467 -0.197 RESID 18 (K): C 176.878 176.878 175.404 1.474 RESID 18 (K): CA 56.104 56.104 56.492 -0.388 RESID 18 (K): CB 33.190 33.190 34.314 -1.124 RESID 18 (K): H 8.336 8.336 8.442 -0.106 RESID 19 (E): N 116.692 116.692 118.609 -1.917 RESID 19 (E): HA 5.536 5.536 5.686 -0.150 RESID 19 (E): C 174.309 174.309 174.634 -0.325 RESID 19 (E): CA 54.139 54.139 54.938 -0.799 RESID 19 (E): CB 33.104 33.104 33.155 -0.051 RESID 19 (E): H 7.583 7.583 7.697 -0.114 RESID 20 (I): N 118.582 118.582 121.913 -3.331 RESID 20 (I): HA 4.134 4.134 4.578 -0.444 RESID 20 (I): C 170.838 170.838 172.947 -2.109 RESID 20 (I): CA 59.802 59.802 59.834 -0.032 RESID 20 (I): CB 41.892 41.892 42.691 -0.799 RESID 20 (I): H 8.576 8.576 8.245 0.331 RESID 21 (D): N 124.133 124.133 126.851 -2.718 RESID 21 (D): HA 4.911 4.911 5.365 -0.454 RESID 21 (D): C 175.743 175.743 174.798 0.945 RESID 21 (D): CA 52.395 52.395 53.040 -0.645 RESID 21 (D): CB 42.369 42.369 43.229 -0.860 RESID 21 (D): H 7.474 7.474 8.129 -0.655 RESID 22 (V): N 124.603 124.603 126.320 -1.717 RESID 22 (V): HA 4.875 4.875 4.281 0.594 RESID 22 (V): C 173.856 173.856 174.290 -0.434 RESID 22 (V): CA 61.099 61.099 61.703 -0.604 RESID 22 (V): CB 33.753 33.753 32.589 1.164 RESID 22 (V): H 7.617 7.617 8.484 -0.867 RESID 23 (S): N 120.815 120.815 125.797 -4.982 RESID 23 (S): HA 4.492 4.492 4.631 -0.139 RESID 23 (S): C 173.878 173.878 172.932 0.946 RESID 23 (S): CA 56.950 56.950 57.265 -0.315 RESID 23 (S): CB 65.420 65.420 65.762 -0.342 RESID 23 (S): H 8.836 8.836 9.048 -0.212 RESID 24 (A): HA 4.772 4.772 4.631 0.141 RESID 24 (A): CA 51.198 51.198 50.513 0.685 RESID 24 (A): CB 22.581 22.581 20.615 1.966 RESID 24 (A): H 8.473 8.473 7.984 0.489 RESID 25 (R): N 119.634 119.634 118.883 0.751 RESID 25 (R): HA 4.233 4.233 4.244 -0.011 RESID 25 (R): H 8.114 8.114 8.301 -0.187 RESID 27 (A): HA 4.216 4.216 3.860 0.356 RESID 27 (A): CA 52.094 52.094 54.183 -2.089 RESID 27 (A): CB 19.777 19.777 18.188 1.589 RESID 27 (A): H 7.639 7.639 8.459 -0.820 RESID 28 (Y): N 120.159 120.159 121.486 -1.327 RESID 28 (Y): HA 4.565 4.565 4.704 -0.139 RESID 28 (Y): CA 56.894 56.894 56.903 -0.009 RESID 28 (Y): CB 37.977 37.977 40.700 -2.723 RESID 28 (Y): H 8.322 8.322 8.198 0.124 RESID 29 (G): N 121.412 121.412 111.416 9.996 RESID 29 (G): CA 38.585 38.585 43.239 -4.654 RESID 29 (G): H 7.987 7.987 8.341 -0.354 RESID 30 (P): HA 4.130 4.130 4.368 -0.238 RESID 30 (P): CA 64.975 64.975 65.114 -0.139 RESID 30 (P): CB 31.632 31.632 32.288 -0.656 RESID 31 (T): N 114.835 114.835 111.646 3.189 RESID 31 (T): HA 3.545 3.545 3.963 -0.418 RESID 31 (T): CA 66.623 66.623 65.372 1.251 RESID 31 (T): CB 67.322 67.322 68.290 -0.968 RESID 31 (T): H 7.504 7.504 8.400 -0.896 RESID 32 (V): HA 3.188 3.188 3.814 -0.626 RESID 32 (V): CA 66.662 66.662 64.791 1.871 RESID 32 (V): CB 31.100 31.100 31.647 -0.547 RESID 33 (R): N 118.871 118.871 120.274 -1.403 RESID 33 (R): H 7.705 7.705 7.982 -0.277 RESID 35 (L): N 122.452 122.452 122.243 0.209 RESID 35 (L): HA 3.913 3.913 3.915 -0.002 RESID 35 (L): CA 57.953 57.953 58.579 -0.626 RESID 35 (L): CB 41.577 41.577 41.741 -0.164 RESID 35 (L): H 8.414 8.414 7.977 0.437 RESID 36 (K): N 118.602 118.602 118.894 -0.292 RESID 36 (K): HA 3.629 3.629 3.782 -0.153 RESID 36 (K): C 177.646 177.646 178.753 -1.107 RESID 36 (K): CA 61.032 61.032 59.834 1.198 RESID 36 (K): CB 32.121 32.121 32.182 -0.061 RESID 36 (K): H 8.346 8.346 7.642 0.704 RESID 37 (E): N 116.535 116.535 118.282 -1.747 RESID 37 (E): HA 3.938 3.938 4.041 -0.103 RESID 37 (E): C 178.917 178.917 179.151 -0.234 RESID 37 (E): CA 59.299 59.299 59.416 -0.117 RESID 37 (E): CB 29.525 29.525 29.299 0.226 RESID 37 (E): H 7.882 7.882 8.226 -0.344 RESID 38 (T): N 115.777 115.777 117.505 -1.728 RESID 38 (T): HA 3.885 3.885 3.988 -0.103 RESID 38 (T): C 177.078 177.078 177.048 0.030 RESID 38 (T): CA 67.083 67.083 66.543 0.540 RESID 38 (T): CB 68.602 68.602 68.708 -0.106 RESID 38 (T): H 7.840 7.840 8.212 -0.372 RESID 39 (L): N 122.781 122.781 121.945 0.836 RESID 39 (L): HA 3.608 3.608 3.811 -0.203 RESID 39 (L): C 179.367 179.367 178.396 0.971 RESID 39 (L): CA 58.165 58.165 58.181 -0.016 RESID 39 (L): CB 40.534 40.534 41.513 -0.979 RESID 39 (L): H 8.194 8.194 8.661 -0.467 RESID 40 (E): N 120.310 120.310 119.419 0.891 RESID 40 (E): HA 4.336 4.336 4.387 -0.051 RESID 40 (E): C 177.682 177.682 179.737 -2.055 RESID 40 (E): H 8.438 8.438 8.335 0.103 RESID 41 (N): N 118.529 118.529 117.739 0.790 RESID 41 (N): HA 4.474 4.474 4.684 -0.210 RESID 41 (N): C 176.560 176.560 175.980 0.580 RESID 41 (N): CA 55.122 55.122 55.045 0.077 RESID 41 (N): CB 38.070 38.070 38.754 -0.684 RESID 41 (N): H 8.194 8.194 8.044 0.150 RESID 42 (S): N 114.049 114.049 113.768 0.281 RESID 42 (S): HA 4.528 4.528 4.662 -0.134 RESID 42 (S): C 173.557 173.557 174.013 -0.456 RESID 42 (S): CA 58.546 58.546 57.925 0.621 RESID 42 (S): CB 64.011 64.011 63.632 0.379 RESID 42 (S): H 7.498 7.498 7.393 0.105 RESID 43 (G): N 106.802 106.802 108.175 -1.373 RESID 43 (G): C 173.686 173.686 174.595 -0.909 RESID 43 (G): CA 45.214 45.214 45.269 -0.055 RESID 43 (G): H 7.611 7.611 7.544 0.067 RESID 44 (V): N 122.979 122.979 122.130 0.849 RESID 44 (V): HA 3.568 3.568 3.928 -0.360 RESID 44 (V): C 174.252 174.252 174.985 -0.733 RESID 44 (V): CA 61.475 61.475 62.912 -1.437 RESID 44 (V): CB 32.304 32.304 32.438 -0.133 RESID 44 (V): H 7.590 7.590 7.485 0.105 RESID 45 (K): N 126.342 126.342 124.624 1.718 RESID 45 (K): HA 4.194 4.194 4.615 -0.421 RESID 45 (K): C 175.256 175.256 174.510 0.746 RESID 45 (K): CA 55.634 55.634 55.125 0.509 RESID 45 (K): CB 32.767 32.767 34.231 -1.464 RESID 45 (K): H 7.809 7.809 8.467 -0.658 RESID 46 (V): N 128.519 128.519 126.548 1.971 RESID 46 (V): HA 5.094 5.094 4.937 0.157 RESID 46 (V): C 176.486 176.486 175.822 0.664 RESID 46 (V): CA 60.630 60.630 61.291 -0.660 RESID 46 (V): CB 30.644 30.644 33.146 -2.502 RESID 46 (V): H 8.546 8.546 8.659 -0.113 RESID 47 (T): N 122.092 122.092 119.967 2.125 RESID 47 (T): HA 4.745 4.745 4.774 -0.029 RESID 47 (T): C 173.200 173.200 174.941 -1.741 RESID 47 (T): CA 58.111 58.111 58.817 -0.706 RESID 47 (T): CB 68.945 68.945 70.839 -1.894 RESID 47 (T): H 8.209 8.209 8.013 0.196 RESID 48 (S): N 121.789 121.789 117.126 4.663 RESID 48 (S): HA 4.182 4.182 4.865 -0.683 RESID 48 (S): CA 59.922 59.922 61.073 -1.151 RESID 48 (S): CB 62.687 62.687 63.556 -0.869 RESID 48 (S): H 8.488 8.488 8.565 -0.077 RESID 49 (N): N 117.861 117.861 118.295 -0.434 RESID 49 (N): HA 4.619 4.619 4.747 -0.128 RESID 49 (N): CA 52.669 52.669 52.224 0.445 RESID 49 (N): CB 38.134 38.134 38.927 -0.793 RESID 49 (N): H 7.971 7.971 7.848 0.123 RESID 50 (A): N 122.951 122.951 122.006 0.945 RESID 50 (A): HA 4.150 4.150 4.283 -0.133 RESID 50 (A): C 175.233 175.233 176.910 -1.677 RESID 50 (A): CA 50.398 50.398 50.246 0.152 RESID 50 (A): CB 18.450 18.450 18.241 0.209 RESID 50 (A): H 6.921 6.921 7.749 -0.828 RESID 51 (P): HA 4.028 4.028 4.101 -0.073 RESID 51 (P): CA 63.151 63.151 64.214 -1.063 RESID 51 (P): CB 31.212 31.212 32.018 -0.806 RESID 52 (Y): N 112.004 112.004 115.569 -3.565 RESID 52 (Y): HA 5.101 5.101 4.959 0.142 RESID 52 (Y): C 174.249 174.249 174.853 -0.604 RESID 52 (Y): CA 55.799 55.799 56.585 -0.786 RESID 52 (Y): CB 40.342 40.342 40.608 -0.266 RESID 52 (Y): H 6.445 6.445 7.602 -1.157 RESID 53 (H): N 118.392 118.392 120.223 -1.831 RESID 53 (H): HA 4.968 4.968 4.876 0.092 RESID 53 (H): C 173.140 173.140 173.998 -0.858 RESID 53 (H): CA 53.622 53.622 55.015 -1.393 RESID 53 (H): CB 29.736 29.736 32.188 -2.452 RESID 53 (H): H 9.062 9.062 9.215 -0.153 RESID 54 (L): N 127.637 127.637 126.583 1.054 RESID 54 (L): HA 4.970 4.970 5.115 -0.145 RESID 54 (L): C 173.710 173.710 174.545 -0.835 RESID 54 (L): CA 54.094 54.094 53.212 0.882 RESID 54 (L): CB 42.933 42.933 44.053 -1.120 RESID 54 (L): H 9.400 9.400 8.555 0.845 RESID 55 (V): N 127.777 127.777 123.586 4.191 RESID 55 (V): HA 4.471 4.471 4.946 -0.475 RESID 55 (V): C 176.429 176.429 174.749 1.680 RESID 55 (V): CA 60.351 60.351 59.596 0.755 RESID 55 (V): CB 33.745 33.745 32.691 1.054 RESID 55 (V): H 9.320 9.320 8.342 0.978 RESID 56 (L): N 126.821 126.821 128.498 -1.677 RESID 56 (L): HA 4.472 4.472 4.694 -0.222 RESID 56 (L): C 175.541 175.541 176.362 -0.821 RESID 56 (L): CA 54.196 54.196 55.166 -0.970 RESID 56 (L): CB 39.330 39.330 40.937 -1.607 RESID 56 (L): H 8.955 8.955 8.390 0.565 RESID 57 (V): N 125.958 125.958 122.786 3.172 RESID 57 (V): HA 3.651 3.651 3.994 -0.343 RESID 57 (V): C 175.937 175.937 175.592 0.345 RESID 57 (V): CA 65.134 65.134 64.194 0.940 RESID 57 (V): CB 32.593 32.593 32.552 0.041 RESID 57 (V): H 8.442 8.442 8.780 -0.338 RESID 58 (R): N 115.546 115.546 117.691 -2.145 RESID 58 (R): HA 4.490 4.490 4.530 -0.040 RESID 58 (R): C 173.341 173.341 173.407 -0.066 RESID 58 (R): CA 57.178 57.178 55.436 1.742 RESID 58 (R): CB 33.209 33.209 34.187 -0.978 RESID 58 (R): H 7.449 7.449 7.557 -0.108 RESID 59 (E): N 125.444 125.444 125.861 -0.417 RESID 59 (E): HA 4.541 4.541 5.436 -0.895 RESID 59 (E): C 174.245 174.245 174.270 -0.025 RESID 59 (E): CA 54.957 54.957 55.036 -0.079 RESID 59 (E): CB 32.329 32.329 33.227 -0.898 RESID 59 (E): H 8.128 8.128 8.593 -0.465 RESID 60 (D): N 124.104 124.104 125.534 -1.430 RESID 60 (D): HA 5.012 5.012 4.943 0.069 RESID 60 (D): C 174.654 174.654 174.526 0.128 RESID 60 (D): CA 53.142 53.142 52.536 0.606 RESID 60 (D): CB 44.827 44.827 43.879 0.948 RESID 60 (D): H 8.773 8.773 9.060 -0.287 RESID 61 (N): N 122.730 122.730 119.565 3.165 RESID 61 (N): HA 5.374 5.374 5.102 0.272 RESID 61 (N): CA 52.700 52.700 52.191 0.508 RESID 61 (N): CB 41.045 41.045 40.058 0.987 RESID 61 (N): H 8.577 8.577 8.561 0.016 RESID 62 (Q): N 120.643 120.643 122.877 -2.234 RESID 62 (Q): HA 5.380 5.380 4.512 0.868 RESID 62 (Q): C 174.863 174.863 174.683 0.180 RESID 62 (Q): H 8.751 8.751 8.981 -0.230 RESID 63 (Q): N 122.150 122.150 120.626 1.524 RESID 63 (Q): HA 5.290 5.290 4.753 0.537 RESID 63 (Q): C 174.012 174.012 175.017 -1.005 RESID 63 (Q): CA 54.792 54.792 55.067 -0.275 RESID 63 (Q): CB 31.672 31.672 30.574 1.098 RESID 63 (Q): H 8.645 8.645 8.532 0.113 RESID 64 (R): N 122.735 122.735 124.416 -1.681 RESID 64 (R): HA 4.785 4.785 4.791 -0.006 RESID 64 (R): C 174.956 174.956 175.032 -0.076 RESID 64 (R): H 8.752 8.752 8.792 -0.040 RESID 65 (T): N 119.873 119.873 116.205 3.668 RESID 65 (T): HA 4.380 4.380 4.530 -0.150 RESID 65 (T): C 174.269 174.269 175.064 -0.795 RESID 65 (T): CA 62.358 62.358 61.595 0.763 RESID 65 (T): CB 69.224 69.224 69.649 -0.425 RESID 65 (T): H 8.724 8.724 8.356 0.368 RESID 66 (V): N 124.436 124.436 119.913 4.523 RESID 66 (V): HA 3.990 3.990 4.198 -0.208 RESID 66 (V): C 175.264 175.264 175.521 -0.257 RESID 66 (V): CA 61.905 61.905 62.733 -0.828 RESID 66 (V): CB 33.196 33.196 32.293 0.903 RESID 66 (V): H 8.432 8.432 8.575 -0.143 RESID 67 (S): N 115.742 115.742 112.076 3.666 RESID 67 (S): HA 4.390 4.390 4.277 0.113 RESID 67 (S): C 173.446 173.446 173.212 0.234 RESID 67 (S): CA 57.238 57.238 59.551 -2.313 RESID 67 (S): CB 63.944 63.944 62.993 0.951 RESID 67 (S): H 7.786 7.786 7.849 -0.063 RESID 68 (Y): N 122.316 122.316 117.111 5.205 RESID 68 (Y): HA 4.637 4.637 4.919 -0.282 RESID 68 (Y): C 176.250 176.250 174.619 1.631 RESID 68 (Y): CA 57.300 57.300 56.135 1.165 RESID 68 (Y): CB 39.203 39.203 40.800 -1.597 RESID 68 (Y): H 8.319 8.319 8.395 -0.076 RESID 69 (T): N 115.073 115.073 118.761 -3.688 RESID 69 (T): HA 4.183 4.183 4.289 -0.106 RESID 69 (T): C 175.237 175.237 174.482 0.755 RESID 69 (T): CA 61.799 61.799 60.091 1.708 RESID 69 (T): CB 69.556 69.556 69.879 -0.323 RESID 69 (T): H 8.396 8.396 8.352 0.044 RESID 70 (G): N 110.945 110.945 115.542 -4.597 RESID 70 (G): C 174.230 174.230 174.259 -0.029 RESID 70 (G): CA 45.537 45.537 46.087 -0.550 RESID 70 (G): H 8.011 8.011 8.511 -0.500 RESID 71 (S): N 114.877 114.877 119.083 -4.206 RESID 71 (S): HA 4.310 4.310 4.754 -0.444 RESID 71 (S): C 174.328 174.328 174.845 -0.517 RESID 71 (S): CA 57.934 57.934 59.320 -1.386 RESID 71 (S): CB 63.469 63.469 64.972 -1.503 RESID 71 (S): H 7.956 7.956 8.898 -0.942 RESID 72 (A): N 124.801 124.801 123.486 1.315 RESID 72 (A): HA 4.153 4.153 4.580 -0.427 RESID 72 (A): C 177.606 177.606 177.550 0.056 RESID 72 (A): CA 52.640 52.640 52.386 0.254 RESID 72 (A): CB 18.699 18.699 19.080 -0.381 RESID 72 (A): H 8.275 8.275 8.423 -0.148 RESID 73 (R): N 117.620 117.620 120.402 -2.782 RESID 73 (R): HA 4.171 4.171 4.447 -0.276 RESID 73 (R): C 176.083 176.083 176.544 -0.461 RESID 73 (R): CA 55.869 55.869 54.780 1.089 RESID 73 (R): CB 30.504 30.504 30.111 0.393 RESID 73 (R): H 7.976 7.976 7.891 0.085 RESID 74 (G): N 108.468 108.468 108.675 -0.207 RESID 74 (G): C 172.603 172.603 174.030 -1.427 RESID 74 (G): H 7.846 7.846 8.210 -0.364 RESID 75 (A): N 123.096 123.096 128.651 -5.555 RESID 75 (A): HA 4.283 4.283 4.514 -0.231 RESID 75 (A): CA 51.829 51.829 51.336 0.493 RESID 75 (A): CB 20.165 20.165 20.712 -0.546 RESID 75 (A): H 8.083 8.083 7.717 0.366 RESID 76 (E): N 119.605 119.605 119.481 0.124 RESID 76 (E): HA 4.324 4.324 4.370 -0.046 RESID 76 (E): C 175.019 175.019 175.439 -0.420 RESID 76 (E): H 7.982 7.982 8.058 -0.076 RESID 77 (F): N 121.913 121.913 118.435 3.478 RESID 77 (F): HA 5.114 5.114 5.156 -0.042 RESID 77 (F): C 173.621 173.621 174.445 -0.824 RESID 77 (F): CA 55.713 55.713 56.490 -0.777 RESID 77 (F): CB 42.341 42.341 40.274 2.067 RESID 77 (F): H 8.884 8.884 7.849 1.035 RESID 78 (E): N 121.292 121.292 116.565 4.727 RESID 78 (E): HA 4.945 4.945 4.698 0.247 RESID 78 (E): C 175.562 175.562 174.178 1.384 RESID 78 (E): CA 54.596 54.596 55.154 -0.558 RESID 78 (E): CB 33.447 33.447 33.617 -0.170 RESID 78 (E): H 9.108 9.108 8.816 0.292 RESID 79 (L): N 131.195 131.195 121.208 9.987 RESID 79 (L): HA 5.170 5.170 5.143 0.027 RESID 79 (L): C 175.730 175.730 176.038 -0.308 RESID 79 (L): CA 53.741 53.741 54.141 -0.400 RESID 79 (L): CB 43.627 43.627 45.914 -2.287 RESID 79 (L): H 9.534 9.534 8.918 0.616 RESID 80 (T): N 116.461 116.461 119.745 -3.284 RESID 80 (T): HA 5.072 5.072 4.885 0.187 RESID 80 (T): C 173.854 173.854 173.161 0.693 RESID 80 (T): CA 61.613 61.613 61.527 0.086 RESID 80 (T): CB 71.007 71.007 70.601 0.406 RESID 80 (T): H 8.533 8.533 8.124 0.409 RESID 81 (N): N 127.035 127.035 125.356 1.679 RESID 81 (N): HA 5.582 5.582 5.649 -0.067 RESID 81 (N): C 173.309 173.309 174.146 -0.837 RESID 81 (N): CA 51.878 51.878 52.232 -0.354 RESID 81 (N): CB 42.000 42.000 42.583 -0.583 RESID 81 (N): H 8.817 8.817 8.888 -0.071 RESID 82 (T): N 118.340 118.340 118.781 -0.441 RESID 82 (T): HA 5.222 5.222 4.939 0.283 RESID 82 (T): C 174.330 174.330 173.350 0.980 RESID 82 (T): CA 60.911 60.911 62.203 -1.292 RESID 82 (T): CB 71.607 71.607 71.036 0.571 RESID 82 (T): H 8.594 8.594 8.971 -0.377 RESID 83 (I): N 122.912 122.912 128.131 -5.219 RESID 83 (I): HA 4.900 4.900 4.684 0.216 RESID 83 (I): C 174.633 174.633 174.269 0.364 RESID 83 (I): CA 60.624 60.624 60.134 0.490 RESID 83 (I): CB 42.031 42.031 39.034 2.997 RESID 83 (I): H 8.867 8.867 9.183 -0.316 RESID 84 (N): N 126.491 126.491 126.296 0.195 RESID 84 (N): HA 5.207 5.207 4.913 0.294 RESID 84 (N): C 173.972 173.972 174.111 -0.139 RESID 84 (N): CA 52.704 52.704 52.963 -0.259 RESID 84 (N): CB 40.130 40.130 40.428 -0.298 RESID 84 (N): H 8.782 8.782 9.187 -0.405 RESID 85 (Y): N 120.162 120.162 118.497 1.665 RESID 85 (Y): HA 5.731 5.731 5.531 0.200 RESID 85 (Y): C 172.303 172.303 173.558 -1.255 RESID 85 (Y): CA 55.193 55.193 55.872 -0.679 RESID 85 (Y): CB 42.431 42.431 41.537 0.894 RESID 85 (Y): H 8.895 8.895 8.412 0.483 RESID 86 (E): N 118.783 118.783 117.564 1.219 RESID 86 (E): HA 5.003 5.003 5.055 -0.052 RESID 86 (E): C 175.468 175.468 174.871 0.597 RESID 86 (E): CA 53.763 53.763 55.058 -1.295 RESID 86 (E): CB 33.572 33.572 35.267 -1.695 RESID 86 (E): H 9.161 9.161 8.391 0.770 RESID 87 (I): N 119.716 119.716 123.136 -3.420 RESID 87 (I): HA 5.164 5.164 5.060 0.104 RESID 87 (I): C 174.776 174.776 175.009 -0.233 RESID 87 (I): CA 59.359 59.359 58.258 1.101 RESID 87 (I): CB 37.917 37.917 37.853 0.064 RESID 87 (I): H 8.490 8.490 8.913 -0.423 RESID 88 (V): N 129.762 129.762 128.382 1.380 RESID 88 (V): HA 4.742 4.742 4.777 -0.035 RESID 88 (V): C 176.193 176.193 176.048 0.145 RESID 88 (V): CA 60.898 60.898 61.474 -0.576 RESID 88 (V): CB 35.056 35.056 32.331 2.725 RESID 88 (V): H 9.662 9.662 8.776 0.886 RESID 89 (G): N 114.762 114.762 115.203 -0.441 RESID 89 (G): C 173.163 173.163 172.849 0.314 RESID 89 (G): CA 43.544 43.544 44.521 -0.977 RESID 89 (G): H 8.925 8.925 8.461 0.464 RESID 90 (A): N 125.419 125.419 120.645 4.774 RESID 90 (A): HA 4.220 4.220 4.544 -0.324 RESID 90 (A): C 178.666 178.666 176.957 1.709 RESID 90 (A): CA 52.315 52.315 50.781 1.534 RESID 90 (A): CB 18.586 18.586 20.957 -2.371 RESID 90 (A): H 8.218 8.218 7.948 0.270 RESID 91 (N): N 114.731 114.731 115.927 -1.196 RESID 91 (N): HA 4.171 4.171 4.443 -0.272 RESID 91 (N): C 173.716 173.716 174.251 -0.535 RESID 91 (N): CA 54.306 54.306 54.404 -0.098 RESID 91 (N): CB 36.930 36.930 36.891 0.039 RESID 91 (N): H 8.834 8.834 8.952 -0.118 RESID 92 (D): N 110.149 110.149 113.968 -3.819 RESID 92 (D): HA 3.812 3.812 4.274 -0.462 RESID 92 (D): C 175.028 175.028 175.521 -0.493 RESID 92 (D): CA 55.519 55.519 55.195 0.324 RESID 92 (D): CB 39.173 39.173 40.433 -1.260 RESID 92 (D): H 8.272 8.272 8.506 -0.234 RESID 93 (L): N 119.334 119.334 115.957 3.377 RESID 93 (L): HA 4.171 4.171 4.745 -0.575 RESID 93 (L): C 175.940 175.940 175.837 0.103 RESID 93 (L): CA 54.728 54.728 54.312 0.416 RESID 93 (L): CB 42.249 42.249 43.269 -1.020 RESID 93 (L): H 7.043 7.043 7.656 -0.613 RESID 94 (V): N 125.271 125.271 121.848 3.423 RESID 94 (V): HA 3.713 3.713 4.414 -0.701 RESID 94 (V): C 175.993 175.993 175.781 0.212 RESID 94 (V): CA 64.195 64.195 61.972 2.223 RESID 94 (V): CB 31.253 31.253 33.041 -1.788 RESID 94 (V): H 8.502 8.502 8.077 0.425 RESID 95 (L): N 127.142 127.142 129.906 -2.764 RESID 95 (L): HA 4.159 4.159 4.434 -0.275 RESID 95 (L): C 177.361 177.361 176.415 0.946 RESID 95 (L): CA 55.684 55.684 56.452 -0.768 RESID 95 (L): CB 42.454 42.454 43.211 -0.757 RESID 95 (L): H 9.377 9.377 9.272 0.105 RESID 96 (M): N 112.901 112.901 112.068 0.833 RESID 96 (M): HA 4.532 4.532 4.805 -0.273 RESID 96 (M): C 173.518 173.518 173.781 -0.263 RESID 96 (M): CA 54.981 54.981 54.772 0.209 RESID 96 (M): CB 36.740 36.740 36.503 0.237 RESID 96 (M): H 7.480 7.480 7.513 -0.033 RESID 97 (S): N 115.785 115.785 117.285 -1.500 RESID 97 (S): HA 4.844 4.844 4.834 0.010 RESID 97 (S): C 172.748 172.748 173.137 -0.389 RESID 97 (S): CA 56.707 56.707 56.979 -0.272 RESID 97 (S): CB 64.406 64.406 64.923 -0.517 RESID 97 (S): H 8.326 8.326 8.459 -0.133 RESID 98 (N): N 122.291 122.291 121.531 0.760 RESID 98 (N): HA 4.498 4.498 4.801 -0.303 RESID 98 (N): C 172.093 172.093 172.165 -0.072 RESID 98 (N): CA 52.115 52.115 52.495 -0.380 RESID 98 (N): CB 42.543 42.543 41.615 0.927 RESID 98 (N): H 8.071 8.071 8.080 -0.009 RESID 99 (Q): N 117.458 117.458 118.636 -1.178 RESID 99 (Q): HA 5.498 5.498 4.889 0.609 RESID 99 (Q): C 175.264 175.264 174.152 1.112 RESID 99 (Q): CA 54.123 54.123 54.301 -0.178 RESID 99 (Q): CB 32.595 32.595 32.133 0.462 RESID 99 (Q): H 9.254 9.254 8.211 1.043 RESID 100 (V): N 116.230 116.230 116.839 -0.609 RESID 100 (V): HA 4.677 4.677 4.579 0.098 RESID 100 (V): C 173.634 173.634 174.172 -0.538 RESID 100 (V): CA 59.652 59.652 60.291 -0.639 RESID 100 (V): CB 34.169 34.169 34.843 -0.674 RESID 100 (V): H 8.727 8.727 8.646 0.081 RESID 101 (Q): N 122.155 122.155 121.882 0.273 RESID 101 (Q): HA 5.372 5.372 5.240 0.132 RESID 101 (Q): C 173.897 173.897 174.330 -0.433 RESID 101 (Q): CA 54.764 54.764 54.105 0.659 RESID 101 (Q): CB 34.185 34.185 32.138 2.047 RESID 101 (Q): H 8.600 8.600 8.033 0.567 RESID 102 (V): N 121.390 121.390 119.739 1.651 RESID 102 (V): HA 4.478 4.478 4.354 0.124 RESID 102 (V): C 172.571 172.571 173.659 -1.088 RESID 102 (V): CA 60.239 60.239 61.227 -0.988 RESID 102 (V): CB 35.081 35.081 35.362 -0.281 RESID 102 (V): H 8.599 8.599 8.231 0.368 RESID 103 (Q): N 124.059 124.059 126.764 -2.705 RESID 103 (Q): HA 5.609 5.609 4.885 0.724 RESID 103 (Q): C 174.976 174.976 174.615 0.361 RESID 103 (Q): CA 54.219 54.219 54.555 -0.336 RESID 103 (Q): CB 33.577 33.577 30.204 3.373 RESID 103 (Q): H 8.321 8.321 8.431 -0.110 RESID 104 (K): N 123.508 123.508 127.673 -4.165 RESID 104 (K): HA 4.657 4.657 4.567 0.090 RESID 104 (K): C 174.236 174.236 174.633 -0.397 RESID 104 (K): CA 54.326 54.326 54.097 0.229 RESID 104 (K): CB 37.702 37.702 34.334 3.369 RESID 104 (K): H 8.919 8.919 8.418 0.501 RESID 105 (V): N 121.315 121.315 123.861 -2.546 RESID 105 (V): HA 5.112 5.112 3.830 1.282 RESID 105 (V): C 175.505 175.505 175.213 0.292 RESID 105 (V): CA 60.630 60.630 62.379 -1.749 RESID 105 (V): CB 33.812 33.812 32.489 1.323 RESID 105 (V): H 8.260 8.260 8.477 -0.217 RESID 106 (Y): N 126.079 126.079 126.737 -0.658 RESID 106 (Y): HA 4.810 4.810 4.545 0.265 RESID 106 (Y): C 172.305 172.305 174.272 -1.967 RESID 106 (Y): CA 56.004 56.004 55.936 0.068 RESID 106 (Y): CB 41.395 41.395 39.957 1.438 RESID 106 (Y): H 9.063 9.063 8.871 0.192 RESID 107 (V): N 122.345 122.345 124.217 -1.872 RESID 107 (V): HA 4.317 4.317 3.823 0.494 RESID 107 (V): H 8.061 8.061 8.508 -0.447 RESID 108 (H): N 126.177 126.177 125.563 0.614 RESID 108 (H): HA 4.519 4.519 4.680 -0.161 RESID 108 (H): C 173.558 173.558 173.976 -0.418 RESID 108 (H): CA 55.670 55.670 55.004 0.666 RESID 108 (H): CB 31.110 31.110 31.127 -0.017 RESID 108 (H): H 8.704 8.704 8.255 0.449 RESID 109 (D): N 126.532 126.532 126.354 0.178 RESID 109 (D): HA 4.477 4.477 4.509 -0.032 RESID 109 (D): C 176.580 176.580 177.059 -0.479 RESID 109 (D): CA 52.732 52.732 54.176 -1.444 RESID 109 (D): CB 41.649 41.649 41.898 -0.249 RESID 109 (D): H 8.189 8.189 8.162 0.027 RESID 110 (E): N 123.526 123.526 124.441 -0.915 RESID 110 (E): HA 3.909 3.909 4.143 -0.234 RESID 110 (E): C 176.637 176.637 177.135 -0.498 RESID 110 (E): CA 57.604 57.604 58.465 -0.861 RESID 110 (E): CB 29.328 29.328 29.775 -0.447 RESID 110 (E): H 8.583 8.583 8.783 -0.200 RESID 111 (N): N 116.052 116.052 114.759 1.293 RESID 111 (N): HA 4.560 4.560 4.743 -0.183 RESID 111 (N): C 174.960 174.960 174.921 0.039 RESID 111 (N): CA 53.556 53.556 53.756 -0.200 RESID 111 (N): CB 38.658 38.658 39.250 -0.592 RESID 111 (N): H 8.381 8.381 8.818 -0.437 RESID 112 (N): N 118.383 118.383 119.231 -0.848 RESID 112 (N): HA 4.599 4.599 4.868 -0.269 RESID 112 (N): C 175.021 175.021 174.741 0.280 RESID 112 (N): CA 52.453 52.453 52.500 -0.047 RESID 112 (N): CB 38.144 38.144 38.804 -0.660 RESID 112 (N): H 7.698 7.698 7.541 0.157 RESID 113 (L): N 123.168 123.168 123.707 -0.539 RESID 113 (L): HA 4.059 4.059 4.419 -0.360 RESID 113 (L): C 178.231 178.231 177.930 0.301 RESID 113 (L): CA 56.547 56.547 57.664 -1.117 RESID 113 (L): CB 41.602 41.602 42.561 -0.959 RESID 113 (L): H 8.318 8.318 8.224 0.094 RESID 114 (I): N 118.587 118.587 117.727 0.860 RESID 114 (I): HA 3.987 3.987 4.026 -0.039 RESID 114 (I): C 177.277 177.277 178.020 -0.743 RESID 114 (I): CA 61.888 61.888 63.908 -2.021 RESID 114 (I): CB 38.014 38.014 37.424 0.590 RESID 114 (I): H 7.903 7.903 8.023 -0.120 RESID 115 (G): N 110.527 110.527 107.574 2.953 RESID 115 (G): C 175.309 175.309 176.296 -0.987 RESID 115 (G): CA 45.748 45.748 47.346 -1.598 RESID 115 (G): H 8.091 8.091 8.375 -0.284 RESID 116 (S): N 116.817 116.817 116.086 0.731 RESID 116 (S): HA 4.274 4.274 4.243 0.031 RESID 116 (S): C 175.338 175.338 176.341 -1.003 RESID 116 (S): CA 60.457 60.457 61.182 -0.725 RESID 116 (S): CB 63.087 63.087 63.150 -0.063 RESID 116 (S): H 8.274 8.274 7.576 0.698 RESID 117 (D): N 121.707 121.707 121.657 0.050 RESID 117 (D): HA 4.353 4.353 4.435 -0.082 RESID 117 (D): C 178.565 178.565 178.181 0.384 RESID 117 (D): CA 56.480 56.480 57.344 -0.864 RESID 117 (D): CB 40.113 40.113 41.090 -0.977 RESID 117 (D): H 8.478 8.478 7.655 0.823 RESID 118 (Q): N 120.557 120.557 117.662 2.895 RESID 118 (Q): HA 4.009 4.009 4.072 -0.063 RESID 118 (Q): C 176.125 176.125 178.245 -2.120 RESID 118 (Q): CA 58.435 58.435 58.286 0.149 RESID 118 (Q): CB 28.016 28.016 28.446 -0.430 RESID 118 (Q): H 8.000 8.000 8.254 -0.254 RESID 119 (E): N 121.093 121.093 120.551 0.542 RESID 119 (E): HA 3.887 3.887 4.190 -0.303 RESID 119 (E): C 178.526 178.526 178.333 0.193 RESID 119 (E): CA 59.168 59.168 57.884 1.284 RESID 119 (E): CB 29.598 29.598 29.832 -0.235 RESID 119 (E): H 8.154 8.154 7.820 0.334 RESID 120 (A): N 121.017 121.017 122.211 -1.194 RESID 120 (A): HA 3.588 3.588 3.922 -0.334 RESID 120 (A): C 179.194 179.194 178.851 0.343 RESID 120 (A): CA 54.712 54.712 54.840 -0.128 RESID 120 (A): CB 17.532 17.532 18.459 -0.927 RESID 120 (A): H 8.022 8.022 7.946 0.076 RESID 121 (A): N 119.511 119.511 119.094 0.417 RESID 121 (A): HA 3.849 3.849 4.105 -0.256 RESID 121 (A): C 176.545 176.545 180.055 -3.510 RESID 121 (A): CA 54.999 54.999 54.421 0.578 RESID 121 (A): CB 17.817 17.817 18.330 -0.513 RESID 121 (A): H 7.716 7.716 7.814 -0.098 RESID 122 (Q): N 119.148 119.148 118.953 0.195 RESID 122 (Q): HA 3.973 3.973 4.099 -0.126 RESID 122 (Q): CA 58.553 58.553 58.048 0.505 RESID 122 (Q): CB 27.701 27.701 28.334 -0.632 RESID 122 (Q): H 7.938 7.938 8.144 -0.206 RESID 123 (L): N 121.146 121.146 119.139 2.007 RESID 123 (L): HA 3.956 3.956 3.929 0.027 RESID 123 (L): C 179.344 179.344 178.792 0.552 RESID 123 (L): CA 57.763 57.763 57.297 0.466 RESID 123 (L): CB 41.695 41.695 40.810 0.885 RESID 123 (L): H 7.900 7.900 7.301 0.599 RESID 124 (R): N 117.698 117.698 118.434 -0.736 RESID 124 (R): HA 3.876 3.876 3.986 -0.110 RESID 124 (R): C 179.699 179.699 178.499 1.200 RESID 124 (R): CA 59.587 59.587 58.485 1.102 RESID 124 (R): CB 29.571 29.571 29.202 0.369 RESID 124 (R): H 8.194 8.194 7.626 0.568 RESID 125 (S): N 115.296 115.296 114.359 0.937 RESID 125 (S): HA 4.055 4.055 4.204 -0.149 RESID 125 (S): C 179.710 179.710 176.832 2.878 RESID 125 (S): CA 59.360 59.360 61.366 -2.006 RESID 125 (S): CB 62.382 62.382 62.712 -0.330 RESID 125 (S): H 7.784 7.784 7.872 -0.088 RESID 126 (E): N 123.239 123.239 120.861 2.378 RESID 126 (E): HA 3.890 3.890 4.215 -0.325 RESID 126 (E): H 7.961 7.961 7.884 0.077 RESID 127 (M): N 118.440 118.440 121.654 -3.214 RESID 127 (M): HA 3.891 3.891 4.403 -0.512 RESID 127 (M): H 8.409 8.409 8.209 0.200 RESID 129 (R): N 118.026 118.026 118.657 -0.631 RESID 129 (R): HA 3.848 3.848 4.052 -0.204 RESID 129 (R): H 7.579 7.579 8.086 -0.507 RESID 130 (D): N 120.072 120.072 120.455 -0.383 RESID 130 (D): HA 4.262 4.262 4.397 -0.135 RESID 130 (D): CA 57.362 57.362 57.576 -0.214 RESID 130 (D): CB 41.111 41.111 40.783 0.328 RESID 130 (D): H 7.946 7.946 7.615 0.331 RESID 131 (L): N 120.408 120.408 119.073 1.335 RESID 131 (L): HA 3.839 3.839 3.951 -0.112 RESID 131 (L): H 8.212 8.212 7.307 0.905 RESID 132 (I): N 118.499 118.499 117.163 1.336 RESID 132 (I): HA 3.440 3.440 3.725 -0.285 RESID 132 (I): CA 64.309 64.309 63.694 0.615 RESID 132 (I): CB 36.324 36.324 36.418 -0.094 RESID 132 (I): H 8.183 8.183 7.456 0.727 RESID 133 (Q): N 121.151 121.151 119.358 1.793 RESID 133 (Q): HA 3.900 3.900 3.972 -0.072 RESID 133 (Q): CA 59.285 59.285 59.062 0.223 RESID 133 (Q): CB 27.720 27.720 28.072 -0.352 RESID 133 (Q): H 8.224 8.224 7.823 0.401 RESID 134 (Q): N 118.656 118.656 116.810 1.846 RESID 134 (Q): HA 3.898 3.898 4.159 -0.261 RESID 134 (Q): CA 59.616 59.616 57.186 2.430 RESID 134 (Q): CB 29.344 29.344 28.486 0.858 RESID 134 (Q): H 8.377 8.377 7.963 0.414 RESID 135 (L): N 120.442 120.442 121.924 -1.482 RESID 135 (L): HA 3.623 3.623 4.110 -0.487 RESID 135 (L): C 178.231 178.231 178.845 -0.614 RESID 135 (L): CA 58.204 58.204 57.109 1.095 RESID 135 (L): CB 41.891 41.891 41.692 0.199 RESID 135 (L): H 8.327 8.327 7.905 0.422 RESID 136 (S): N 113.641 113.641 115.944 -2.303 RESID 136 (S): HA 3.840 3.840 3.928 -0.088 RESID 136 (S): CA 62.681 62.681 61.725 0.956 RESID 136 (S): CB 62.853 62.853 62.803 0.050 RESID 136 (S): H 8.411 8.411 8.462 -0.051 RESID 137 (M): N 118.314 118.314 119.326 -1.012 RESID 137 (M): HA 3.962 3.962 4.107 -0.145 RESID 137 (M): C 179.626 179.626 178.513 1.113 RESID 137 (M): CA 58.585 58.585 58.793 -0.208 RESID 137 (M): CB 32.167 32.167 32.333 -0.166 RESID 137 (M): H 8.069 8.069 7.569 0.500 RESID 138 (R): N 118.991 118.991 118.481 0.510 RESID 138 (R): HA 3.946 3.946 4.139 -0.193 RESID 138 (R): C 179.878 179.878 177.508 2.370 RESID 138 (R): CA 58.280 58.280 58.525 -0.245 RESID 138 (R): CB 28.946 28.946 29.519 -0.573 RESID 138 (R): H 7.798 7.798 7.526 0.272 RESID 139 (L): N 118.356 118.356 118.054 0.302 RESID 139 (L): HA 3.910 3.910 4.077 -0.167 RESID 139 (L): C 178.953 178.953 179.606 -0.653 RESID 139 (L): CA 56.982 56.982 57.005 -0.023 RESID 139 (L): CB 41.620 41.620 41.414 0.206 RESID 139 (L): H 7.844 7.844 7.452 0.392 RESID 140 (Q): N 118.057 118.057 118.325 -0.268 RESID 140 (Q): HA 3.336 3.336 3.914 -0.578 RESID 140 (Q): C 175.613 175.613 176.576 -0.963 RESID 140 (Q): CA 58.180 58.180 58.530 -0.350 RESID 140 (Q): CB 28.471 28.471 28.530 -0.059 RESID 140 (Q): H 7.957 7.957 8.384 -0.427 RESID 141 (A): N 116.954 116.954 120.547 -3.593 RESID 141 (A): HA 4.142 4.142 4.640 -0.498 RESID 141 (A): C 177.784 177.784 176.921 0.863 RESID 141 (A): CA 51.959 51.959 50.753 1.206 RESID 141 (A): CB 19.007 19.007 19.336 -0.329 RESID 141 (A): H 6.866 6.866 7.388 -0.522 RESID 142 (L): N 117.770 117.770 123.452 -5.682 RESID 142 (L): HA 4.513 4.513 4.377 0.136 RESID 142 (L): C 176.673 176.673 175.761 0.912 RESID 142 (L): CA 54.505 54.505 54.340 0.165 RESID 142 (L): CB 43.211 43.211 41.478 1.733 RESID 142 (L): H 6.987 6.987 7.588 -0.601 RESID 143 (T): N 109.535 109.535 118.591 -9.056 RESID 143 (T): HA 4.781 4.781 4.642 0.139 RESID 143 (T): C 173.488 173.488 174.208 -0.720 RESID 143 (T): CA 57.731 57.731 59.522 -1.791 RESID 143 (T): CB 69.561 69.561 69.106 0.455 RESID 143 (T): H 7.460 7.460 7.743 -0.283 RESID 144 (P): HA 3.980 3.980 4.068 -0.088 RESID 144 (P): CA 65.546 65.546 65.541 0.005 RESID 144 (P): CB 31.597 31.597 31.464 0.133 RESID 145 (A): N 117.211 117.211 118.777 -1.566 RESID 145 (A): HA 4.056 4.056 3.988 0.068 RESID 145 (A): CA 55.023 55.023 55.280 -0.257 RESID 145 (A): CB 18.087 18.087 18.083 0.004 RESID 145 (A): H 7.993 7.993 8.515 -0.522 RESID 146 (Q): N 118.478 118.478 117.736 0.742 RESID 146 (Q): HA 3.963 3.963 4.114 -0.151 RESID 146 (Q): C 179.928 179.928 178.490 1.438 RESID 146 (Q): CA 58.349 58.349 57.983 0.366 RESID 146 (Q): CB 28.591 28.591 28.437 0.154 RESID 146 (Q): H 7.718 7.718 7.619 0.099 RESID 147 (L): N 121.575 121.575 121.265 0.310 RESID 147 (L): HA 3.808 3.808 3.856 -0.048 RESID 147 (L): C 178.060 178.060 178.801 -0.741 RESID 147 (L): CA 57.753 57.753 57.884 -0.131 RESID 147 (L): CB 40.179 40.179 41.283 -1.104 RESID 147 (L): H 7.731 7.731 7.829 -0.098 RESID 148 (D): N 120.271 120.271 119.501 0.770 RESID 148 (D): HA 4.438 4.438 4.345 0.093 RESID 148 (D): C 179.343 179.343 178.179 1.164 RESID 148 (D): CA 57.107 57.107 58.134 -1.027 RESID 148 (D): CB 40.248 40.248 41.171 -0.923 RESID 148 (D): H 8.679 8.679 8.613 0.066 RESID 149 (E): N 120.247 120.247 118.848 1.399 RESID 149 (E): HA 4.112 4.112 4.062 0.050 RESID 149 (E): C 178.408 178.408 178.814 -0.406 RESID 149 (E): CA 58.770 58.770 59.011 -0.241 RESID 149 (E): CB 28.795 28.795 29.267 -0.472 RESID 149 (E): H 7.736 7.736 8.118 -0.382 RESID 150 (A): N 121.954 121.954 122.204 -0.250 RESID 150 (A): HA 4.140 4.140 3.997 0.143 RESID 150 (A): C 180.839 180.839 179.701 1.138 RESID 150 (A): CA 54.787 54.787 55.075 -0.288 RESID 150 (A): CB 17.769 17.769 18.427 -0.659 RESID 150 (A): H 7.992 7.992 8.201 -0.209 RESID 151 (Q): N 121.355 121.355 119.386 1.969 RESID 151 (Q): HA 3.823 3.823 4.036 -0.213 RESID 151 (Q): C 177.510 177.510 178.193 -0.683 RESID 151 (Q): CA 59.430 59.430 58.495 0.935 RESID 151 (Q): CB 27.940 27.940 28.435 -0.495 RESID 151 (Q): H 8.782 8.782 8.185 0.597 RESID 152 (R): N 119.576 119.576 118.880 0.696 RESID 152 (R): HA 4.020 4.020 3.972 0.048 RESID 152 (R): C 180.673 180.673 179.029 1.644 RESID 152 (R): CA 59.722 59.722 58.968 0.754 RESID 152 (R): CB 30.129 30.129 29.601 0.528 RESID 152 (R): H 8.014 8.014 8.440 -0.426 RESID 153 (Q): N 118.474 118.474 118.325 0.149 RESID 153 (Q): HA 4.013 4.013 4.094 -0.081 RESID 153 (Q): C 178.810 178.810 178.203 0.607 RESID 153 (Q): CA 58.647 58.647 58.609 0.038 RESID 153 (Q): CB 27.841 27.841 27.611 0.230 RESID 153 (Q): H 8.281 8.281 8.440 -0.159 RESID 154 (A): N 123.366 123.366 122.609 0.757 RESID 154 (A): HA 4.148 4.148 4.123 0.025 RESID 154 (A): C 181.219 181.219 179.861 1.358 RESID 154 (A): CA 54.938 54.938 54.735 0.203 RESID 154 (A): CB 18.474 18.474 18.192 0.282 RESID 154 (A): H 8.379 8.379 7.737 0.642 RESID 155 (E): N 119.814 119.814 119.483 0.331 RESID 155 (E): HA 3.852 3.852 4.009 -0.157 RESID 155 (E): C 181.624 181.624 178.949 2.675 RESID 155 (E): CA 59.224 59.224 59.352 -0.128 RESID 155 (E): CB 29.183 29.183 29.753 -0.570 RESID 155 (E): H 8.593 8.593 8.206 0.387 RESID 156 (A): N 121.979 121.979 121.977 0.002 RESID 156 (A): HA 4.066 4.066 4.081 -0.015 RESID 156 (A): C 180.926 180.926 179.425 1.501 RESID 156 (A): CA 54.703 54.703 55.301 -0.598 RESID 156 (A): CB 17.610 17.610 18.303 -0.693 RESID 156 (A): H 7.786 7.786 8.418 -0.632 RESID 157 (K): N 119.944 119.944 118.789 1.155 RESID 157 (K): HA 4.010 4.010 4.029 -0.019 RESID 157 (K): C 178.564 178.564 178.393 0.171 RESID 157 (K): CA 58.684 58.684 59.123 -0.439 RESID 157 (K): CB 31.471 31.471 32.574 -1.103 RESID 157 (K): H 7.907 7.907 7.803 0.104 RESID 158 (A): N 121.041 121.041 122.008 -0.967 RESID 158 (A): HA 4.091 4.091 4.051 0.040 RESID 158 (A): CA 54.712 54.712 55.416 -0.704 RESID 158 (A): CB 17.795 17.795 18.133 -0.338 RESID 158 (A): H 7.849 7.849 8.185 -0.336 RESID 159 (K): N 118.733 118.733 119.036 -0.303 RESID 159 (K): HA 4.006 4.006 4.087 -0.081 RESID 159 (K): CA 58.720 58.720 58.945 -0.225 RESID 159 (K): CB 32.568 32.568 32.486 0.082 RESID 159 (K): H 7.886 7.886 8.185 -0.299 RESID 160 (A): N 121.395 121.395 122.357 -0.962 RESID 160 (A): HA 4.103 4.103 4.074 0.029 RESID 160 (A): CA 54.342 54.342 55.043 -0.701 RESID 160 (A): CB 17.929 17.929 18.175 -0.246 RESID 160 (A): H 7.723 7.723 7.806 -0.083 RESID 161 (E): N 118.001 118.001 118.338 -0.337 RESID 161 (E): HA 3.996 3.996 4.012 -0.016 RESID 161 (E): CA 58.087 58.087 59.294 -1.207 RESID 161 (E): CB 29.453 29.453 29.281 0.172 RESID 161 (E): H 8.066 8.066 8.147 -0.081 RESID 162 (A): N 121.483 121.483 121.920 -0.437 RESID 162 (A): HA 4.103 4.103 4.166 -0.063 RESID 162 (A): C 180.513 180.513 180.397 0.116 RESID 162 (A): CA 53.743 53.743 54.811 -1.068 RESID 162 (A): CB 18.250 18.250 18.223 0.027 RESID 162 (A): H 7.719 7.719 7.333 0.386 RESID 163 (E): N 117.589 117.589 117.572 0.017 RESID 163 (E): HA 4.027 4.027 4.052 -0.025 RESID 163 (E): C 174.054 174.054 177.491 -3.437 RESID 163 (E): CA 57.185 57.185 58.350 -1.165 RESID 163 (E): CB 29.586 29.586 29.601 -0.015 RESID 163 (E): H 7.889 7.889 8.273 -0.384 RESID 164 (A): N 121.791 121.791 120.924 0.867 RESID 164 (A): HA 4.162 4.162 4.214 -0.052 RESID 164 (A): C 176.384 176.384 177.738 -1.354 RESID 164 (A): CA 52.656 52.656 53.527 -0.871 RESID 164 (A): CB 18.655 18.655 19.183 -0.528 RESID 164 (A): H 7.586 7.586 7.546 0.040 RESID 165 (L): N 119.834 119.834 119.527 0.307 RESID 165 (L): HA 4.221 4.221 4.353 -0.132 RESID 165 (L): C 179.010 179.010 176.728 2.282 RESID 165 (L): CA 54.951 54.951 54.470 0.481 RESID 165 (L): CB 41.906 41.906 42.078 -0.172 RESID 165 (L): H 7.675 7.675 7.271 0.404 N HA C CA CB H RESID 3 (S): 1.731 -0.442 ----- 0.421 -1.173 -0.225 RESID 4 (G): 1.778 ----- 0.989 0.210 ----- -0.189 RESID 5 (F): -1.106 -0.463 0.997 0.166 -1.657 0.124 RESID 6 (Q): 0.252 -0.318 0.077 -0.233 0.163 -0.543 RESID 7 (L): 1.929 -0.432 0.559 1.216 -0.580 -0.319 RESID 8 (R): 0.638 -0.074 -0.168 -0.317 0.173 -0.131 RESID 9 (G): 0.394 ----- -0.575 -0.367 ----- -0.060 RESID 10 (L): 0.056 -0.330 0.104 0.132 -0.570 0.549 RESID 11 (G): 0.213 ----- 0.140 -0.955 ----- -0.152 RESID 12 (D): 2.290 -0.444 1.160 1.457 -2.080 0.050 RESID 13 (A): -1.710 -0.372 0.840 0.191 -0.729 -0.263 RESID 14 (Q): -1.015 -0.501 0.016 0.781 -0.291 -0.099 RESID 15 (F): 1.442 -0.177 -1.765 -0.364 0.179 -0.420 RESID 16 (A): 0.912 0.191 0.831 -0.916 0.722 -0.260 RESID 17 (L): 0.161 -0.280 -0.884 0.541 -0.764 -0.046 RESID 18 (K): 2.552 -0.197 1.474 -0.388 -1.124 -0.106 RESID 19 (E): -1.917 -0.150 -0.325 -0.799 -0.051 -0.114 RESID 20 (I): -3.331 -0.444 -2.109 -0.032 -0.799 0.331 RESID 21 (D): -2.718 -0.454 0.945 -0.645 -0.860 -0.655 RESID 22 (V): -1.717 0.594 -0.434 -0.604 1.164 -0.867 RESID 23 (S): -4.982 -0.139 0.946 -0.315 -0.342 -0.212 RESID 24 (A): ----- 0.141 ----- 0.685 1.966 0.489 RESID 25 (R): 0.751 -0.011 ----- ----- ----- -0.187 RESID 27 (A): ----- 0.356 ----- -2.089 1.589 -0.820 RESID 28 (Y): -1.327 -0.139 ----- -0.009 -2.723 0.124 RESID 29 (G): 9.996 ----- ----- -4.654 ----- -0.354 RESID 30 (P): ----- -0.238 ----- -0.139 -0.656 ----- RESID 31 (T): 3.189 -0.418 ----- 1.251 -0.968 -0.896 RESID 32 (V): ----- -0.626 ----- 1.871 -0.547 ----- RESID 33 (R): -1.403 ----- ----- ----- ----- -0.277 RESID 35 (L): 0.209 -0.002 ----- -0.626 -0.164 0.437 RESID 36 (K): -0.292 -0.153 -1.107 1.198 -0.061 0.704 RESID 37 (E): -1.747 -0.103 -0.234 -0.117 0.226 -0.344 RESID 38 (T): -1.728 -0.103 0.030 0.540 -0.106 -0.372 RESID 39 (L): 0.836 -0.203 0.971 -0.016 -0.979 -0.467 RESID 40 (E): 0.891 -0.051 -2.055 ----- ----- 0.103 RESID 41 (N): 0.790 -0.210 0.580 0.077 -0.684 0.150 RESID 42 (S): 0.281 -0.134 -0.456 0.621 0.379 0.105 RESID 43 (G): -1.373 ----- -0.909 -0.055 ----- 0.067 RESID 44 (V): 0.849 -0.360 -0.733 -1.437 -0.133 0.105 RESID 45 (K): 1.718 -0.421 0.746 0.509 -1.464 -0.658 RESID 46 (V): 1.971 0.157 0.664 -0.660 -2.502 -0.113 RESID 47 (T): 2.125 -0.029 -1.741 -0.706 -1.894 0.196 RESID 48 (S): 4.663 -0.683 ----- -1.151 -0.869 -0.077 RESID 49 (N): -0.434 -0.128 ----- 0.445 -0.793 0.123 RESID 50 (A): 0.945 -0.133 -1.677 0.152 0.209 -0.828 RESID 51 (P): ----- -0.073 ----- -1.063 -0.806 ----- RESID 52 (Y): -3.565 0.142 -0.604 -0.786 -0.266 -1.157 RESID 53 (H): -1.831 0.092 -0.858 -1.393 -2.452 -0.153 RESID 54 (L): 1.054 -0.145 -0.835 0.882 -1.120 0.845 RESID 55 (V): 4.191 -0.475 1.680 0.755 1.054 0.978 RESID 56 (L): -1.677 -0.222 -0.821 -0.970 -1.607 0.565 RESID 57 (V): 3.172 -0.343 0.345 0.940 0.041 -0.338 RESID 58 (R): -2.145 -0.040 -0.066 1.742 -0.978 -0.108 RESID 59 (E): -0.417 -0.895 -0.025 -0.079 -0.898 -0.465 RESID 60 (D): -1.430 0.069 0.128 0.606 0.948 -0.287 RESID 61 (N): 3.165 0.272 ----- 0.508 0.987 0.016 RESID 62 (Q): -2.234 0.868 0.180 ----- ----- -0.230 RESID 63 (Q): 1.524 0.537 -1.005 -0.275 1.098 0.113 RESID 64 (R): -1.681 -0.006 -0.076 ----- ----- -0.040 RESID 65 (T): 3.668 -0.150 -0.795 0.763 -0.425 0.368 RESID 66 (V): 4.523 -0.208 -0.257 -0.828 0.903 -0.143 RESID 67 (S): 3.666 0.113 0.234 -2.313 0.951 -0.063 RESID 68 (Y): 5.205 -0.282 1.631 1.165 -1.597 -0.076 RESID 69 (T): -3.688 -0.106 0.755 1.708 -0.323 0.044 RESID 70 (G): -4.597 ----- -0.029 -0.550 ----- -0.500 RESID 71 (S): -4.206 -0.444 -0.517 -1.386 -1.503 -0.942 RESID 72 (A): 1.315 -0.427 0.056 0.254 -0.381 -0.148 RESID 73 (R): -2.782 -0.276 -0.461 1.089 0.393 0.085 RESID 74 (G): -0.207 ----- -1.427 ----- ----- -0.364 RESID 75 (A): -5.555 -0.231 ----- 0.493 -0.546 0.366 RESID 76 (E): 0.124 -0.046 -0.420 ----- ----- -0.076 RESID 77 (F): 3.478 -0.042 -0.824 -0.777 2.067 1.035 RESID 78 (E): 4.727 0.247 1.384 -0.558 -0.170 0.292 RESID 79 (L): 9.987 0.027 -0.308 -0.400 -2.287 0.616 RESID 80 (T): -3.284 0.187 0.693 0.086 0.406 0.409 RESID 81 (N): 1.679 -0.067 -0.837 -0.354 -0.583 -0.071 RESID 82 (T): -0.441 0.283 0.980 -1.292 0.571 -0.377 RESID 83 (I): -5.219 0.216 0.364 0.490 2.997 -0.316 RESID 84 (N): 0.195 0.294 -0.139 -0.259 -0.298 -0.405 RESID 85 (Y): 1.665 0.200 -1.255 -0.679 0.894 0.483 RESID 86 (E): 1.219 -0.052 0.597 -1.295 -1.695 0.770 RESID 87 (I): -3.420 0.104 -0.233 1.101 0.064 -0.423 RESID 88 (V): 1.380 -0.035 0.145 -0.576 2.725 0.886 RESID 89 (G): -0.441 ----- 0.314 -0.977 ----- 0.464 RESID 90 (A): 4.774 -0.324 1.709 1.534 -2.371 0.270 RESID 91 (N): -1.196 -0.272 -0.535 -0.098 0.039 -0.118 RESID 92 (D): -3.819 -0.462 -0.493 0.324 -1.260 -0.234 RESID 93 (L): 3.377 -0.575 0.103 0.416 -1.020 -0.613 RESID 94 (V): 3.423 -0.701 0.212 2.223 -1.788 0.425 RESID 95 (L): -2.764 -0.275 0.946 -0.768 -0.757 0.105 RESID 96 (M): 0.833 -0.273 -0.263 0.209 0.237 -0.033 RESID 97 (S): -1.500 0.010 -0.389 -0.272 -0.517 -0.133 RESID 98 (N): 0.760 -0.303 -0.072 -0.380 0.927 -0.009 RESID 99 (Q): -1.178 0.609 1.112 -0.178 0.462 1.043 RESID 100 (V): -0.609 0.098 -0.538 -0.639 -0.674 0.081 RESID 101 (Q): 0.273 0.132 -0.433 0.659 2.047 0.567 RESID 102 (V): 1.651 0.124 -1.088 -0.988 -0.281 0.368 RESID 103 (Q): -2.705 0.724 0.361 -0.336 3.373 -0.110 RESID 104 (K): -4.165 0.090 -0.397 0.229 3.369 0.501 RESID 105 (V): -2.546 1.282 0.292 -1.749 1.323 -0.217 RESID 106 (Y): -0.658 0.265 -1.967 0.068 1.438 0.192 RESID 107 (V): -1.872 0.494 ----- ----- ----- -0.447 RESID 108 (H): 0.614 -0.161 -0.418 0.666 -0.017 0.449 RESID 109 (D): 0.178 -0.032 -0.479 -1.444 -0.249 0.027 RESID 110 (E): -0.915 -0.234 -0.498 -0.861 -0.447 -0.200 RESID 111 (N): 1.293 -0.183 0.039 -0.200 -0.592 -0.437 RESID 112 (N): -0.848 -0.269 0.280 -0.047 -0.660 0.157 RESID 113 (L): -0.539 -0.360 0.301 -1.117 -0.959 0.094 RESID 114 (I): 0.860 -0.039 -0.743 -2.021 0.590 -0.120 RESID 115 (G): 2.953 ----- -0.987 -1.598 ----- -0.284 RESID 116 (S): 0.731 0.031 -1.003 -0.725 -0.063 0.698 RESID 117 (D): 0.050 -0.082 0.384 -0.864 -0.977 0.823 RESID 118 (Q): 2.895 -0.063 -2.120 0.149 -0.430 -0.254 RESID 119 (E): 0.542 -0.303 0.193 1.284 -0.235 0.334 RESID 120 (A): -1.194 -0.334 0.343 -0.128 -0.927 0.076 RESID 121 (A): 0.417 -0.256 -3.510 0.578 -0.513 -0.098 RESID 122 (Q): 0.195 -0.126 ----- 0.505 -0.632 -0.206 RESID 123 (L): 2.007 0.027 0.552 0.466 0.885 0.599 RESID 124 (R): -0.736 -0.110 1.200 1.102 0.369 0.568 RESID 125 (S): 0.937 -0.149 2.878 -2.006 -0.330 -0.088 RESID 126 (E): 2.378 -0.325 ----- ----- ----- 0.077 RESID 127 (M): -3.214 -0.512 ----- ----- ----- 0.200 RESID 129 (R): -0.631 -0.204 ----- ----- ----- -0.507 RESID 130 (D): -0.383 -0.135 ----- -0.214 0.328 0.331 RESID 131 (L): 1.335 -0.112 ----- ----- ----- 0.905 RESID 132 (I): 1.336 -0.285 ----- 0.615 -0.094 0.727 RESID 133 (Q): 1.793 -0.072 ----- 0.223 -0.352 0.401 RESID 134 (Q): 1.846 -0.261 ----- 2.430 0.858 0.414 RESID 135 (L): -1.482 -0.487 -0.614 1.095 0.199 0.422 RESID 136 (S): -2.303 -0.088 ----- 0.956 0.050 -0.051 RESID 137 (M): -1.012 -0.145 1.113 -0.208 -0.166 0.500 RESID 138 (R): 0.510 -0.193 2.370 -0.245 -0.573 0.272 RESID 139 (L): 0.302 -0.167 -0.653 -0.023 0.206 0.392 RESID 140 (Q): -0.268 -0.578 -0.963 -0.350 -0.059 -0.427 RESID 141 (A): -3.593 -0.498 0.863 1.206 -0.329 -0.522 RESID 142 (L): -5.682 0.136 0.912 0.165 1.733 -0.601 RESID 143 (T): -9.056 0.139 -0.720 -1.791 0.455 -0.283 RESID 144 (P): ----- -0.088 ----- 0.005 0.133 ----- RESID 145 (A): -1.566 0.068 ----- -0.257 0.004 -0.522 RESID 146 (Q): 0.742 -0.151 1.438 0.366 0.154 0.099 RESID 147 (L): 0.310 -0.048 -0.741 -0.131 -1.104 -0.098 RESID 148 (D): 0.770 0.093 1.164 -1.027 -0.923 0.066 RESID 149 (E): 1.399 0.050 -0.406 -0.241 -0.472 -0.382 RESID 150 (A): -0.250 0.143 1.138 -0.288 -0.659 -0.209 RESID 151 (Q): 1.969 -0.213 -0.683 0.935 -0.495 0.597 RESID 152 (R): 0.696 0.048 1.644 0.754 0.528 -0.426 RESID 153 (Q): 0.149 -0.081 0.607 0.038 0.230 -0.159 RESID 154 (A): 0.757 0.025 1.358 0.203 0.282 0.642 RESID 155 (E): 0.331 -0.157 2.675 -0.128 -0.570 0.387 RESID 156 (A): 0.002 -0.015 1.501 -0.598 -0.693 -0.632 RESID 157 (K): 1.155 -0.019 0.171 -0.439 -1.103 0.104 RESID 158 (A): -0.967 0.040 ----- -0.704 -0.338 -0.336 RESID 159 (K): -0.303 -0.081 ----- -0.225 0.082 -0.299 RESID 160 (A): -0.962 0.029 ----- -0.701 -0.246 -0.083 RESID 161 (E): -0.337 -0.016 ----- -1.207 0.172 -0.081 RESID 162 (A): -0.437 -0.063 0.116 -1.068 0.027 0.386 RESID 163 (E): 0.017 -0.025 -3.437 -1.165 -0.015 -0.384 RESID 164 (A): 0.867 -0.052 -1.354 -0.871 -0.528 0.040 RESID 165 (L): 0.307 -0.132 2.282 0.481 -0.172 0.404 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 154 Average Difference: -0.077 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 169 Average Difference: 0.100 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 127 Average Difference: 0.005 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 149 Average Difference: 0.117 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 141 Average Difference: 0.177 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 156 Average Difference: -0.003 +/- 0.427 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.463 -0.153 RESID 2 (T): CA 61.706 61.706 61.963 -0.257 RESID 2 (T): CB 69.609 69.609 69.005 0.604 RESID 3 (S): N 118.064 118.064 123.091 -5.027 RESID 3 (S): HA 4.359 4.359 4.552 -0.193 RESID 3 (S): CA 58.304 58.304 58.215 0.089 RESID 3 (S): CB 63.690 63.690 62.746 0.944 RESID 3 (S): H 8.353 8.353 8.758 -0.405 RESID 4 (G): N 110.234 110.234 111.314 -1.080 RESID 4 (G): C 173.807 173.807 173.320 0.487 RESID 4 (G): CA 45.102 45.102 45.284 -0.182 RESID 4 (G): H 8.297 8.297 7.970 0.327 RESID 5 (F): N 119.802 119.802 117.462 2.340 RESID 5 (F): HA 4.455 4.455 5.119 -0.664 RESID 5 (F): C 175.572 175.572 174.332 1.240 RESID 5 (F): CA 57.673 57.673 56.634 1.039 RESID 5 (F): CB 39.368 39.368 40.309 -0.941 RESID 5 (F): H 8.001 8.001 7.292 0.709 RESID 6 (Q): N 121.797 121.797 121.708 0.089 RESID 6 (Q): HA 4.152 4.152 4.678 -0.526 RESID 6 (Q): C 175.394 175.394 174.383 1.011 RESID 6 (Q): CA 55.373 55.373 54.768 0.605 RESID 6 (Q): CB 29.344 29.344 31.604 -2.260 RESID 6 (Q): H 8.126 8.126 8.645 -0.519 RESID 7 (L): N 123.090 123.090 119.988 3.102 RESID 7 (L): HA 4.173 4.173 5.095 -0.922 RESID 7 (L): C 177.178 177.178 175.684 1.494 RESID 7 (L): CA 54.949 54.949 54.491 0.458 RESID 7 (L): CB 42.091 42.091 43.472 -1.381 RESID 7 (L): H 8.069 8.069 8.752 -0.683 RESID 8 (R): N 121.287 121.287 121.259 0.028 RESID 8 (R): HA 4.212 4.212 4.799 -0.587 RESID 8 (R): C 176.619 176.619 175.127 1.492 RESID 8 (R): CA 55.897 55.897 55.788 0.109 RESID 8 (R): CB 30.661 30.661 31.441 -0.780 RESID 8 (R): H 8.186 8.186 9.047 -0.861 RESID 9 (G): N 109.515 109.515 109.075 0.440 RESID 9 (G): C 174.132 174.132 173.155 0.977 RESID 9 (G): CA 45.028 45.028 44.481 0.547 RESID 9 (G): H 8.300 8.300 8.241 0.059 RESID 10 (L): N 121.183 121.183 122.945 -1.762 RESID 10 (L): HA 4.198 4.198 4.600 -0.402 RESID 10 (L): C 178.097 178.097 176.888 1.209 RESID 10 (L): CA 55.038 55.038 54.606 0.432 RESID 10 (L): CB 42.136 42.136 41.129 1.007 RESID 10 (L): H 8.073 8.073 8.134 -0.061 RESID 11 (G): N 108.847 108.847 114.672 -5.825 RESID 11 (G): C 174.052 174.052 173.404 0.648 RESID 11 (G): CA 45.232 45.232 44.682 0.550 RESID 11 (G): H 8.336 8.336 8.297 0.039 RESID 12 (D): N 120.222 120.222 120.507 -0.285 RESID 12 (D): HA 4.468 4.468 4.788 -0.320 RESID 12 (D): C 176.006 176.006 176.286 -0.280 RESID 12 (D): CA 54.242 54.242 53.297 0.945 RESID 12 (D): CB 41.060 41.060 42.367 -1.307 RESID 12 (D): H 8.022 8.022 7.641 0.381 RESID 13 (A): N 123.447 123.447 125.508 -2.061 RESID 13 (A): HA 4.162 4.162 4.364 -0.202 RESID 13 (A): C 177.090 177.090 175.947 1.143 RESID 13 (A): CA 52.277 52.277 51.942 0.335 RESID 13 (A): CB 19.080 19.080 19.788 -0.708 RESID 13 (A): H 7.995 7.995 8.271 -0.276 RESID 14 (Q): N 118.303 118.303 118.561 -0.258 RESID 14 (Q): HA 4.168 4.168 4.608 -0.440 RESID 14 (Q): C 175.612 175.612 174.618 0.994 RESID 14 (Q): CA 55.507 55.507 55.332 0.175 RESID 14 (Q): CB 29.694 29.694 30.191 -0.497 RESID 14 (Q): H 8.059 8.059 8.178 -0.119 RESID 15 (F): N 120.772 120.772 121.773 -1.001 RESID 15 (F): HA 4.478 4.478 4.756 -0.278 RESID 15 (F): C 175.191 175.191 176.508 -1.317 RESID 15 (F): CA 57.533 57.533 57.439 0.094 RESID 15 (F): CB 39.711 39.711 39.956 -0.245 RESID 15 (F): H 8.393 8.393 8.628 -0.235 RESID 16 (A): N 124.369 124.369 123.778 0.591 RESID 16 (A): HA 4.280 4.280 4.155 0.125 RESID 16 (A): C 178.344 178.344 177.451 0.893 RESID 16 (A): CA 52.709 52.709 53.358 -0.649 RESID 16 (A): CB 19.694 19.694 18.880 0.815 RESID 16 (A): H 8.360 8.360 8.675 -0.315 RESID 17 (L): N 118.975 118.975 119.846 -0.871 RESID 17 (L): HA 4.152 4.152 4.404 -0.252 RESID 17 (L): C 175.721 175.721 177.277 -1.556 RESID 17 (L): CA 54.861 54.861 54.491 0.370 RESID 17 (L): CB 42.144 42.144 42.653 -0.509 RESID 17 (L): H 8.024 8.024 8.244 -0.220 RESID 18 (K): N 119.377 119.377 117.541 1.836 RESID 18 (K): HA 4.270 4.270 4.438 -0.168 RESID 18 (K): C 176.878 176.878 175.690 1.188 RESID 18 (K): CA 56.104 56.104 56.440 -0.336 RESID 18 (K): CB 33.190 33.190 33.703 -0.513 RESID 18 (K): H 8.336 8.336 8.525 -0.189 RESID 19 (E): N 116.692 116.692 118.438 -1.746 RESID 19 (E): HA 5.536 5.536 5.578 -0.042 RESID 19 (E): C 174.309 174.309 174.584 -0.275 RESID 19 (E): CA 54.139 54.139 55.184 -1.044 RESID 19 (E): CB 33.104 33.104 33.097 0.007 RESID 19 (E): H 7.583 7.583 7.710 -0.127 RESID 20 (I): N 118.582 118.582 121.153 -2.571 RESID 20 (I): HA 4.134 4.134 4.572 -0.438 RESID 20 (I): C 170.838 170.838 173.176 -2.338 RESID 20 (I): CA 59.802 59.802 60.055 -0.253 RESID 20 (I): CB 41.892 41.892 42.678 -0.786 RESID 20 (I): H 8.576 8.576 8.146 0.430 RESID 21 (D): N 124.133 124.133 126.248 -2.115 RESID 21 (D): HA 4.911 4.911 5.294 -0.383 RESID 21 (D): C 175.743 175.743 175.294 0.449 RESID 21 (D): CA 52.395 52.395 52.564 -0.169 RESID 21 (D): CB 42.369 42.369 43.663 -1.294 RESID 21 (D): H 7.474 7.474 8.132 -0.658 RESID 22 (V): N 124.603 124.603 120.703 3.900 RESID 22 (V): HA 4.875 4.875 4.423 0.452 RESID 22 (V): C 173.856 173.856 174.606 -0.750 RESID 22 (V): CA 61.099 61.099 61.404 -0.305 RESID 22 (V): CB 33.753 33.753 31.320 2.433 RESID 22 (V): H 7.617 7.617 8.317 -0.700 RESID 23 (S): N 120.815 120.815 123.090 -2.275 RESID 23 (S): HA 4.492 4.492 4.838 -0.346 RESID 23 (S): C 173.878 173.878 172.793 1.085 RESID 23 (S): CA 56.950 56.950 57.185 -0.235 RESID 23 (S): CB 65.420 65.420 67.396 -1.976 RESID 23 (S): H 8.836 8.836 8.850 -0.014 RESID 24 (A): HA 4.772 4.772 4.881 -0.109 RESID 24 (A): CA 51.198 51.198 50.280 0.918 RESID 24 (A): CB 22.581 22.581 22.062 0.519 RESID 24 (A): H 8.473 8.473 8.345 0.128 RESID 25 (R): N 119.634 119.634 121.790 -2.156 RESID 25 (R): HA 4.233 4.233 3.990 0.243 RESID 25 (R): H 8.114 8.114 8.454 -0.340 RESID 27 (A): HA 4.216 4.216 4.452 -0.236 RESID 27 (A): CA 52.094 52.094 51.972 0.122 RESID 27 (A): CB 19.777 19.777 20.342 -0.565 RESID 27 (A): H 7.639 7.639 7.675 -0.036 RESID 28 (Y): N 120.159 120.159 115.176 4.983 RESID 28 (Y): HA 4.565 4.565 5.363 -0.798 RESID 28 (Y): CA 56.894 56.894 55.373 1.520 RESID 28 (Y): CB 37.977 37.977 39.847 -1.870 RESID 28 (Y): H 8.322 8.322 7.835 0.487 RESID 29 (G): N 121.412 121.412 106.996 14.416 RESID 29 (G): CA 38.585 38.585 44.660 -6.075 RESID 29 (G): H 7.987 7.987 8.448 -0.461 RESID 30 (P): HA 4.130 4.130 4.293 -0.163 RESID 30 (P): CA 64.975 64.975 64.894 0.081 RESID 30 (P): CB 31.632 31.632 32.234 -0.602 RESID 31 (T): N 114.835 114.835 114.456 0.379 RESID 31 (T): HA 3.545 3.545 3.996 -0.451 RESID 31 (T): CA 66.623 66.623 66.405 0.218 RESID 31 (T): CB 67.322 67.322 68.412 -1.090 RESID 31 (T): H 7.504 7.504 8.126 -0.622 RESID 32 (V): HA 3.188 3.188 3.828 -0.640 RESID 32 (V): CA 66.662 66.662 64.374 2.288 RESID 32 (V): CB 31.100 31.100 31.617 -0.517 RESID 33 (R): N 118.871 118.871 120.426 -1.555 RESID 33 (R): H 7.705 7.705 7.718 -0.013 RESID 35 (L): N 122.452 122.452 120.928 1.524 RESID 35 (L): HA 3.913 3.913 3.963 -0.050 RESID 35 (L): CA 57.953 57.953 57.900 0.053 RESID 35 (L): CB 41.577 41.577 41.859 -0.282 RESID 35 (L): H 8.414 8.414 7.482 0.932 RESID 36 (K): N 118.602 118.602 119.219 -0.617 RESID 36 (K): HA 3.629 3.629 3.848 -0.219 RESID 36 (K): C 177.646 177.646 178.792 -1.146 RESID 36 (K): CA 61.032 61.032 59.880 1.151 RESID 36 (K): CB 32.121 32.121 32.237 -0.116 RESID 36 (K): H 8.346 8.346 7.581 0.765 RESID 37 (E): N 116.535 116.535 119.094 -2.559 RESID 37 (E): HA 3.938 3.938 4.068 -0.130 RESID 37 (E): C 178.917 178.917 179.210 -0.293 RESID 37 (E): CA 59.299 59.299 59.344 -0.045 RESID 37 (E): CB 29.525 29.525 29.265 0.260 RESID 37 (E): H 7.882 7.882 7.964 -0.082 RESID 38 (T): N 115.777 115.777 117.495 -1.718 RESID 38 (T): HA 3.885 3.885 3.997 -0.112 RESID 38 (T): C 177.078 177.078 177.231 -0.153 RESID 38 (T): CA 67.083 67.083 66.662 0.421 RESID 38 (T): CB 68.602 68.602 68.723 -0.121 RESID 38 (T): H 7.840 7.840 8.299 -0.459 RESID 39 (L): N 122.781 122.781 121.831 0.950 RESID 39 (L): HA 3.608 3.608 4.124 -0.516 RESID 39 (L): C 179.367 179.367 178.573 0.794 RESID 39 (L): CA 58.165 58.165 57.310 0.855 RESID 39 (L): CB 40.534 40.534 41.660 -1.126 RESID 39 (L): H 8.194 8.194 8.555 -0.361 RESID 40 (E): N 120.310 120.310 120.388 -0.078 RESID 40 (E): HA 4.336 4.336 4.330 0.006 RESID 40 (E): C 177.682 177.682 179.584 -1.902 RESID 40 (E): H 8.438 8.438 8.393 0.045 RESID 41 (N): N 118.529 118.529 118.289 0.240 RESID 41 (N): HA 4.474 4.474 4.663 -0.189 RESID 41 (N): C 176.560 176.560 175.852 0.708 RESID 41 (N): CA 55.122 55.122 54.687 0.435 RESID 41 (N): CB 38.070 38.070 38.538 -0.467 RESID 41 (N): H 8.194 8.194 8.325 -0.131 RESID 42 (S): N 114.049 114.049 112.678 1.371 RESID 42 (S): HA 4.528 4.528 4.602 -0.074 RESID 42 (S): C 173.557 173.557 174.968 -1.411 RESID 42 (S): CA 58.546 58.546 57.957 0.589 RESID 42 (S): CB 64.011 64.011 64.073 -0.062 RESID 42 (S): H 7.498 7.498 7.410 0.088 RESID 43 (G): N 106.802 106.802 109.561 -2.759 RESID 43 (G): C 173.686 173.686 173.991 -0.305 RESID 43 (G): CA 45.214 45.214 45.435 -0.222 RESID 43 (G): H 7.611 7.611 7.715 -0.104 RESID 44 (V): N 122.979 122.979 123.096 -0.117 RESID 44 (V): HA 3.568 3.568 3.912 -0.344 RESID 44 (V): C 174.252 174.252 174.953 -0.701 RESID 44 (V): CA 61.475 61.475 62.529 -1.054 RESID 44 (V): CB 32.304 32.304 32.096 0.208 RESID 44 (V): H 7.590 7.590 7.536 0.054 RESID 45 (K): N 126.342 126.342 126.601 -0.259 RESID 45 (K): HA 4.194 4.194 4.439 -0.245 RESID 45 (K): C 175.256 175.256 174.757 0.499 RESID 45 (K): CA 55.634 55.634 55.737 -0.103 RESID 45 (K): CB 32.767 32.767 33.311 -0.544 RESID 45 (K): H 7.809 7.809 8.171 -0.362 RESID 46 (V): N 128.519 128.519 125.726 2.793 RESID 46 (V): HA 5.094 5.094 4.999 0.095 RESID 46 (V): C 176.486 176.486 176.086 0.400 RESID 46 (V): CA 60.630 60.630 61.310 -0.680 RESID 46 (V): CB 30.644 30.644 33.313 -2.669 RESID 46 (V): H 8.546 8.546 8.616 -0.070 RESID 47 (T): N 122.092 122.092 120.209 1.883 RESID 47 (T): HA 4.745 4.745 4.754 -0.009 RESID 47 (T): C 173.200 173.200 174.600 -1.400 RESID 47 (T): CA 58.111 58.111 58.995 -0.884 RESID 47 (T): CB 68.945 68.945 71.025 -2.080 RESID 47 (T): H 8.209 8.209 8.462 -0.253 RESID 48 (S): N 121.789 121.789 117.063 4.726 RESID 48 (S): HA 4.182 4.182 4.758 -0.576 RESID 48 (S): CA 59.922 59.922 60.924 -1.002 RESID 48 (S): CB 62.687 62.687 63.574 -0.887 RESID 48 (S): H 8.488 8.488 8.559 -0.071 RESID 49 (N): N 117.861 117.861 118.321 -0.460 RESID 49 (N): HA 4.619 4.619 4.727 -0.108 RESID 49 (N): CA 52.669 52.669 52.807 -0.138 RESID 49 (N): CB 38.134 38.134 38.697 -0.563 RESID 49 (N): H 7.971 7.971 8.004 -0.033 RESID 50 (A): N 122.951 122.951 123.032 -0.081 RESID 50 (A): HA 4.150 4.150 4.549 -0.399 RESID 50 (A): C 175.233 175.233 177.068 -1.835 RESID 50 (A): CA 50.398 50.398 50.239 0.159 RESID 50 (A): CB 18.450 18.450 18.777 -0.327 RESID 50 (A): H 6.921 6.921 7.560 -0.639 RESID 51 (P): HA 4.028 4.028 4.094 -0.066 RESID 51 (P): CA 63.151 63.151 64.110 -0.959 RESID 51 (P): CB 31.212 31.212 32.060 -0.848 RESID 52 (Y): N 112.004 112.004 115.587 -3.583 RESID 52 (Y): HA 5.101 5.101 4.857 0.244 RESID 52 (Y): C 174.249 174.249 174.840 -0.591 RESID 52 (Y): CA 55.799 55.799 56.844 -1.045 RESID 52 (Y): CB 40.342 40.342 40.544 -0.202 RESID 52 (Y): H 6.445 6.445 7.567 -1.122 RESID 53 (H): N 118.392 118.392 120.047 -1.655 RESID 53 (H): HA 4.968 4.968 4.898 0.070 RESID 53 (H): C 173.140 173.140 173.927 -0.787 RESID 53 (H): CA 53.622 53.622 54.927 -1.305 RESID 53 (H): CB 29.736 29.736 32.463 -2.727 RESID 53 (H): H 9.062 9.062 9.098 -0.036 RESID 54 (L): N 127.637 127.637 126.714 0.923 RESID 54 (L): HA 4.970 4.970 5.259 -0.289 RESID 54 (L): C 173.710 173.710 174.703 -0.993 RESID 54 (L): CA 54.094 54.094 52.949 1.145 RESID 54 (L): CB 42.933 42.933 43.864 -0.931 RESID 54 (L): H 9.400 9.400 8.225 1.175 RESID 55 (V): N 127.777 127.777 123.752 4.025 RESID 55 (V): HA 4.471 4.471 4.809 -0.338 RESID 55 (V): C 176.429 176.429 174.776 1.653 RESID 55 (V): CA 60.351 60.351 59.994 0.357 RESID 55 (V): CB 33.745 33.745 33.086 0.659 RESID 55 (V): H 9.320 9.320 8.762 0.558 RESID 56 (L): N 126.821 126.821 128.805 -1.984 RESID 56 (L): HA 4.472 4.472 4.823 -0.351 RESID 56 (L): C 175.541 175.541 177.665 -2.124 RESID 56 (L): CA 54.196 54.196 54.835 -0.639 RESID 56 (L): CB 39.330 39.330 40.901 -1.571 RESID 56 (L): H 8.955 8.955 8.967 -0.012 RESID 57 (V): N 125.958 125.958 126.407 -0.449 RESID 57 (V): HA 3.651 3.651 3.893 -0.242 RESID 57 (V): C 175.937 175.937 175.997 -0.060 RESID 57 (V): CA 65.134 65.134 65.407 -0.273 RESID 57 (V): CB 32.593 32.593 32.243 0.349 RESID 57 (V): H 8.442 8.442 8.617 -0.175 RESID 58 (R): N 115.546 115.546 115.208 0.338 RESID 58 (R): HA 4.490 4.490 4.646 -0.156 RESID 58 (R): C 173.341 173.341 173.459 -0.118 RESID 58 (R): CA 57.178 57.178 55.307 1.871 RESID 58 (R): CB 33.209 33.209 34.551 -1.342 RESID 58 (R): H 7.449 7.449 7.489 -0.040 RESID 59 (E): N 125.444 125.444 123.116 2.328 RESID 59 (E): HA 4.541 4.541 5.049 -0.508 RESID 59 (E): C 174.245 174.245 174.822 -0.577 RESID 59 (E): CA 54.957 54.957 55.193 -0.236 RESID 59 (E): CB 32.329 32.329 31.960 0.369 RESID 59 (E): H 8.128 8.128 8.651 -0.523 RESID 60 (D): N 124.104 124.104 126.928 -2.824 RESID 60 (D): HA 5.012 5.012 4.947 0.065 RESID 60 (D): C 174.654 174.654 174.576 0.078 RESID 60 (D): CA 53.142 53.142 53.574 -0.432 RESID 60 (D): CB 44.827 44.827 43.998 0.829 RESID 60 (D): H 8.773 8.773 9.123 -0.350 RESID 61 (N): N 122.730 122.730 119.255 3.475 RESID 61 (N): HA 5.374 5.374 5.127 0.247 RESID 61 (N): CA 52.700 52.700 52.508 0.192 RESID 61 (N): CB 41.045 41.045 40.367 0.678 RESID 61 (N): H 8.577 8.577 8.594 -0.017 RESID 62 (Q): N 120.643 120.643 125.313 -4.670 RESID 62 (Q): HA 5.380 5.380 4.526 0.854 RESID 62 (Q): C 174.863 174.863 174.762 0.101 RESID 62 (Q): H 8.751 8.751 8.398 0.353 RESID 63 (Q): N 122.150 122.150 121.869 0.281 RESID 63 (Q): HA 5.290 5.290 5.119 0.171 RESID 63 (Q): C 174.012 174.012 175.007 -0.995 RESID 63 (Q): CA 54.792 54.792 55.050 -0.258 RESID 63 (Q): CB 31.672 31.672 29.779 1.893 RESID 63 (Q): H 8.645 8.645 8.570 0.075 RESID 64 (R): N 122.735 122.735 126.117 -3.382 RESID 64 (R): HA 4.785 4.785 4.804 -0.019 RESID 64 (R): C 174.956 174.956 175.000 -0.044 RESID 64 (R): H 8.752 8.752 8.788 -0.036 RESID 65 (T): N 119.873 119.873 115.705 4.168 RESID 65 (T): HA 4.380 4.380 4.888 -0.508 RESID 65 (T): C 174.269 174.269 174.826 -0.557 RESID 65 (T): CA 62.358 62.358 61.964 0.395 RESID 65 (T): CB 69.224 69.224 69.672 -0.448 RESID 65 (T): H 8.724 8.724 8.334 0.390 RESID 66 (V): N 124.436 124.436 122.111 2.325 RESID 66 (V): HA 3.990 3.990 4.215 -0.225 RESID 66 (V): C 175.264 175.264 176.559 -1.295 RESID 66 (V): CA 61.905 61.905 62.357 -0.452 RESID 66 (V): CB 33.196 33.196 31.935 1.261 RESID 66 (V): H 8.432 8.432 8.813 -0.381 RESID 67 (S): N 115.742 115.742 113.426 2.316 RESID 67 (S): HA 4.390 4.390 4.270 0.120 RESID 67 (S): C 173.446 173.446 172.509 0.937 RESID 67 (S): CA 57.238 57.238 59.440 -2.202 RESID 67 (S): CB 63.944 63.944 62.910 1.034 RESID 67 (S): H 7.786 7.786 7.784 0.002 RESID 68 (Y): N 122.316 122.316 116.957 5.359 RESID 68 (Y): HA 4.637 4.637 4.887 -0.250 RESID 68 (Y): C 176.250 176.250 174.746 1.504 RESID 68 (Y): CA 57.300 57.300 56.403 0.897 RESID 68 (Y): CB 39.203 39.203 40.385 -1.182 RESID 68 (Y): H 8.319 8.319 7.851 0.468 RESID 69 (T): N 115.073 115.073 114.705 0.368 RESID 69 (T): HA 4.183 4.183 4.648 -0.465 RESID 69 (T): C 175.237 175.237 174.682 0.555 RESID 69 (T): CA 61.799 61.799 61.621 0.178 RESID 69 (T): CB 69.556 69.556 68.561 0.995 RESID 69 (T): H 8.396 8.396 8.491 -0.095 RESID 70 (G): N 110.945 110.945 116.112 -5.167 RESID 70 (G): C 174.230 174.230 173.958 0.272 RESID 70 (G): CA 45.537 45.537 45.121 0.416 RESID 70 (G): H 8.011 8.011 8.508 -0.497 RESID 71 (S): N 114.877 114.877 117.381 -2.504 RESID 71 (S): HA 4.310 4.310 4.659 -0.349 RESID 71 (S): C 174.328 174.328 174.192 0.136 RESID 71 (S): CA 57.934 57.934 58.666 -0.732 RESID 71 (S): CB 63.469 63.469 64.468 -0.999 RESID 71 (S): H 7.956 7.956 8.516 -0.560 RESID 72 (A): N 124.801 124.801 123.812 0.989 RESID 72 (A): HA 4.153 4.153 4.427 -0.274 RESID 72 (A): C 177.606 177.606 177.586 0.020 RESID 72 (A): CA 52.640 52.640 50.948 1.692 RESID 72 (A): CB 18.699 18.699 20.185 -1.486 RESID 72 (A): H 8.275 8.275 7.783 0.492 RESID 73 (R): N 117.620 117.620 122.109 -4.489 RESID 73 (R): HA 4.171 4.171 3.852 0.319 RESID 73 (R): C 176.083 176.083 176.647 -0.564 RESID 73 (R): CA 55.869 55.869 55.938 -0.070 RESID 73 (R): CB 30.504 30.504 27.752 2.752 RESID 73 (R): H 7.976 7.976 8.575 -0.599 RESID 74 (G): N 108.468 108.468 108.681 -0.213 RESID 74 (G): C 172.603 172.603 174.354 -1.751 RESID 74 (G): H 7.846 7.846 8.020 -0.174 RESID 75 (A): N 123.096 123.096 124.392 -1.296 RESID 75 (A): HA 4.283 4.283 4.459 -0.176 RESID 75 (A): CA 51.829 51.829 51.406 0.423 RESID 75 (A): CB 20.165 20.165 19.487 0.678 RESID 75 (A): H 8.083 8.083 8.068 0.015 RESID 76 (E): N 119.605 119.605 121.967 -2.362 RESID 76 (E): HA 4.324 4.324 3.940 0.384 RESID 76 (E): C 175.019 175.019 174.899 0.120 RESID 76 (E): H 7.982 7.982 8.324 -0.342 RESID 77 (F): N 121.913 121.913 118.111 3.802 RESID 77 (F): HA 5.114 5.114 4.773 0.341 RESID 77 (F): C 173.621 173.621 175.463 -1.842 RESID 77 (F): CA 55.713 55.713 57.904 -2.191 RESID 77 (F): CB 42.341 42.341 40.582 1.759 RESID 77 (F): H 8.884 8.884 7.908 0.976 RESID 78 (E): N 121.292 121.292 119.205 2.087 RESID 78 (E): HA 4.945 4.945 4.758 0.187 RESID 78 (E): C 175.562 175.562 174.308 1.254 RESID 78 (E): CA 54.596 54.596 55.219 -0.623 RESID 78 (E): CB 33.447 33.447 34.220 -0.773 RESID 78 (E): H 9.108 9.108 8.927 0.181 RESID 79 (L): N 131.195 131.195 124.219 6.976 RESID 79 (L): HA 5.170 5.170 5.284 -0.114 RESID 79 (L): C 175.730 175.730 174.639 1.091 RESID 79 (L): CA 53.741 53.741 54.015 -0.274 RESID 79 (L): CB 43.627 43.627 45.982 -2.355 RESID 79 (L): H 9.534 9.534 8.570 0.964 RESID 80 (T): N 116.461 116.461 122.888 -6.427 RESID 80 (T): HA 5.072 5.072 5.174 -0.102 RESID 80 (T): C 173.854 173.854 173.035 0.819 RESID 80 (T): CA 61.613 61.613 61.067 0.546 RESID 80 (T): CB 71.007 71.007 71.776 -0.769 RESID 80 (T): H 8.533 8.533 8.396 0.137 RESID 81 (N): N 127.035 127.035 122.519 4.516 RESID 81 (N): HA 5.582 5.582 5.354 0.228 RESID 81 (N): C 173.309 173.309 174.029 -0.720 RESID 81 (N): CA 51.878 51.878 52.468 -0.590 RESID 81 (N): CB 42.000 42.000 42.898 -0.898 RESID 81 (N): H 8.817 8.817 9.118 -0.301 RESID 82 (T): N 118.340 118.340 119.276 -0.936 RESID 82 (T): HA 5.222 5.222 5.013 0.209 RESID 82 (T): C 174.330 174.330 172.960 1.370 RESID 82 (T): CA 60.911 60.911 61.982 -1.071 RESID 82 (T): CB 71.607 71.607 70.818 0.789 RESID 82 (T): H 8.594 8.594 9.196 -0.602 RESID 83 (I): N 122.912 122.912 128.368 -5.456 RESID 83 (I): HA 4.900 4.900 4.674 0.226 RESID 83 (I): C 174.633 174.633 174.346 0.287 RESID 83 (I): CA 60.624 60.624 59.930 0.694 RESID 83 (I): CB 42.031 42.031 38.732 3.299 RESID 83 (I): H 8.867 8.867 9.122 -0.255 RESID 84 (N): N 126.491 126.491 126.011 0.480 RESID 84 (N): HA 5.207 5.207 4.950 0.257 RESID 84 (N): C 173.972 173.972 174.224 -0.252 RESID 84 (N): CA 52.704 52.704 52.805 -0.101 RESID 84 (N): CB 40.130 40.130 40.507 -0.377 RESID 84 (N): H 8.782 8.782 9.019 -0.237 RESID 85 (Y): N 120.162 120.162 118.720 1.442 RESID 85 (Y): HA 5.731 5.731 5.449 0.282 RESID 85 (Y): C 172.303 172.303 173.280 -0.977 RESID 85 (Y): CA 55.193 55.193 55.734 -0.541 RESID 85 (Y): CB 42.431 42.431 41.990 0.441 RESID 85 (Y): H 8.895 8.895 8.740 0.155 RESID 86 (E): N 118.783 118.783 119.262 -0.479 RESID 86 (E): HA 5.003 5.003 4.783 0.220 RESID 86 (E): C 175.468 175.468 174.640 0.828 RESID 86 (E): CA 53.763 53.763 54.367 -0.605 RESID 86 (E): CB 33.572 33.572 34.749 -1.177 RESID 86 (E): H 9.161 9.161 8.710 0.451 RESID 87 (I): N 119.716 119.716 124.404 -4.688 RESID 87 (I): HA 5.164 5.164 5.105 0.059 RESID 87 (I): C 174.776 174.776 174.845 -0.069 RESID 87 (I): CA 59.359 59.359 58.232 1.127 RESID 87 (I): CB 37.917 37.917 37.936 -0.019 RESID 87 (I): H 8.490 8.490 8.869 -0.379 RESID 88 (V): N 129.762 129.762 128.371 1.391 RESID 88 (V): HA 4.742 4.742 4.732 0.010 RESID 88 (V): C 176.193 176.193 175.914 0.279 RESID 88 (V): CA 60.898 60.898 61.279 -0.381 RESID 88 (V): CB 35.056 35.056 32.642 2.414 RESID 88 (V): H 9.662 9.662 8.778 0.884 RESID 89 (G): N 114.762 114.762 115.207 -0.445 RESID 89 (G): C 173.163 173.163 172.851 0.312 RESID 89 (G): CA 43.544 43.544 44.195 -0.651 RESID 89 (G): H 8.925 8.925 9.017 -0.092 RESID 90 (A): N 125.419 125.419 121.666 3.753 RESID 90 (A): HA 4.220 4.220 4.537 -0.317 RESID 90 (A): C 178.666 178.666 177.870 0.796 RESID 90 (A): CA 52.315 52.315 51.084 1.231 RESID 90 (A): CB 18.586 18.586 20.854 -2.268 RESID 90 (A): H 8.218 8.218 8.231 -0.013 RESID 91 (N): N 114.731 114.731 117.115 -2.384 RESID 91 (N): HA 4.171 4.171 4.420 -0.249 RESID 91 (N): C 173.716 173.716 174.400 -0.684 RESID 91 (N): CA 54.306 54.306 54.442 -0.136 RESID 91 (N): CB 36.930 36.930 37.265 -0.335 RESID 91 (N): H 8.834 8.834 8.912 -0.078 RESID 92 (D): N 110.149 110.149 112.908 -2.759 RESID 92 (D): HA 3.812 3.812 4.184 -0.372 RESID 92 (D): C 175.028 175.028 175.061 -0.033 RESID 92 (D): CA 55.519 55.519 55.115 0.404 RESID 92 (D): CB 39.173 39.173 39.844 -0.671 RESID 92 (D): H 8.272 8.272 8.461 -0.189 RESID 93 (L): N 119.334 119.334 122.074 -2.740 RESID 93 (L): HA 4.171 4.171 4.520 -0.349 RESID 93 (L): C 175.940 175.940 175.846 0.094 RESID 93 (L): CA 54.728 54.728 55.208 -0.480 RESID 93 (L): CB 42.249 42.249 43.469 -1.220 RESID 93 (L): H 7.043 7.043 7.652 -0.609 RESID 94 (V): N 125.271 125.271 125.578 -0.307 RESID 94 (V): HA 3.713 3.713 4.183 -0.470 RESID 94 (V): C 175.993 175.993 176.123 -0.130 RESID 94 (V): CA 64.195 64.195 63.910 0.285 RESID 94 (V): CB 31.253 31.253 31.790 -0.537 RESID 94 (V): H 8.502 8.502 8.484 0.018 RESID 95 (L): N 127.142 127.142 128.599 -1.457 RESID 95 (L): HA 4.159 4.159 4.405 -0.246 RESID 95 (L): C 177.361 177.361 176.667 0.694 RESID 95 (L): CA 55.684 55.684 56.143 -0.459 RESID 95 (L): CB 42.454 42.454 43.371 -0.917 RESID 95 (L): H 9.377 9.377 9.072 0.305 RESID 96 (M): N 112.901 112.901 111.463 1.438 RESID 96 (M): HA 4.532 4.532 4.808 -0.276 RESID 96 (M): C 173.518 173.518 173.675 -0.157 RESID 96 (M): CA 54.981 54.981 54.893 0.088 RESID 96 (M): CB 36.740 36.740 36.479 0.261 RESID 96 (M): H 7.480 7.480 7.524 -0.044 RESID 97 (S): N 115.785 115.785 115.912 -0.127 RESID 97 (S): HA 4.844 4.844 4.775 0.069 RESID 97 (S): C 172.748 172.748 172.854 -0.106 RESID 97 (S): CA 56.707 56.707 57.096 -0.389 RESID 97 (S): CB 64.406 64.406 65.505 -1.099 RESID 97 (S): H 8.326 8.326 8.406 -0.080 RESID 98 (N): N 122.291 122.291 119.452 2.839 RESID 98 (N): HA 4.498 4.498 4.777 -0.279 RESID 98 (N): C 172.093 172.093 172.065 0.028 RESID 98 (N): CA 52.115 52.115 52.692 -0.577 RESID 98 (N): CB 42.543 42.543 40.904 1.639 RESID 98 (N): H 8.071 8.071 8.215 -0.144 RESID 99 (Q): N 117.458 117.458 117.880 -0.422 RESID 99 (Q): HA 5.498 5.498 5.100 0.398 RESID 99 (Q): C 175.264 175.264 174.410 0.854 RESID 99 (Q): CA 54.123 54.123 54.442 -0.319 RESID 99 (Q): CB 32.595 32.595 32.347 0.248 RESID 99 (Q): H 9.254 9.254 8.241 1.013 RESID 100 (V): N 116.230 116.230 115.902 0.328 RESID 100 (V): HA 4.677 4.677 4.653 0.024 RESID 100 (V): C 173.634 173.634 174.337 -0.703 RESID 100 (V): CA 59.652 59.652 60.810 -1.158 RESID 100 (V): CB 34.169 34.169 34.776 -0.608 RESID 100 (V): H 8.727 8.727 8.643 0.084 RESID 101 (Q): N 122.155 122.155 121.052 1.103 RESID 101 (Q): HA 5.372 5.372 5.300 0.072 RESID 101 (Q): C 173.897 173.897 174.675 -0.778 RESID 101 (Q): CA 54.764 54.764 54.091 0.673 RESID 101 (Q): CB 34.185 34.185 32.663 1.522 RESID 101 (Q): H 8.600 8.600 8.251 0.349 RESID 102 (V): N 121.390 121.390 116.586 4.804 RESID 102 (V): HA 4.478 4.478 4.590 -0.112 RESID 102 (V): C 172.571 172.571 174.471 -1.900 RESID 102 (V): CA 60.239 60.239 60.740 -0.501 RESID 102 (V): CB 35.081 35.081 35.243 -0.162 RESID 102 (V): H 8.599 8.599 8.401 0.198 RESID 103 (Q): N 124.059 124.059 124.553 -0.494 RESID 103 (Q): HA 5.609 5.609 4.993 0.616 RESID 103 (Q): C 174.976 174.976 175.264 -0.288 RESID 103 (Q): CA 54.219 54.219 54.972 -0.753 RESID 103 (Q): CB 33.577 33.577 30.771 2.806 RESID 103 (Q): H 8.321 8.321 8.480 -0.159 RESID 104 (K): N 123.508 123.508 125.998 -2.490 RESID 104 (K): HA 4.657 4.657 4.672 -0.015 RESID 104 (K): C 174.236 174.236 174.057 0.179 RESID 104 (K): CA 54.326 54.326 54.327 -0.001 RESID 104 (K): CB 37.702 37.702 35.859 1.843 RESID 104 (K): H 8.919 8.919 8.981 -0.062 RESID 105 (V): N 121.315 121.315 118.202 3.113 RESID 105 (V): HA 5.112 5.112 4.112 1.000 RESID 105 (V): C 175.505 175.505 175.397 0.108 RESID 105 (V): CA 60.630 60.630 60.967 -0.337 RESID 105 (V): CB 33.812 33.812 34.968 -1.156 RESID 105 (V): H 8.260 8.260 8.153 0.107 RESID 106 (Y): N 126.079 126.079 123.459 2.620 RESID 106 (Y): HA 4.810 4.810 4.662 0.147 RESID 106 (Y): C 172.305 172.305 175.788 -3.483 RESID 106 (Y): CA 56.004 56.004 57.243 -1.240 RESID 106 (Y): CB 41.395 41.395 38.508 2.887 RESID 106 (Y): H 9.063 9.063 8.268 0.795 RESID 107 (V): N 122.345 122.345 125.290 -2.945 RESID 107 (V): HA 4.317 4.317 4.070 0.247 RESID 107 (V): H 8.061 8.061 8.933 -0.872 RESID 108 (H): N 126.177 126.177 124.638 1.539 RESID 108 (H): HA 4.519 4.519 4.973 -0.454 RESID 108 (H): C 173.558 173.558 173.743 -0.185 RESID 108 (H): CA 55.670 55.670 54.009 1.661 RESID 108 (H): CB 31.110 31.110 31.835 -0.725 RESID 108 (H): H 8.704 8.704 7.916 0.788 RESID 109 (D): N 126.532 126.532 122.141 4.391 RESID 109 (D): HA 4.477 4.477 4.715 -0.238 RESID 109 (D): C 176.580 176.580 176.755 -0.175 RESID 109 (D): CA 52.732 52.732 52.842 -0.110 RESID 109 (D): CB 41.649 41.649 42.891 -1.242 RESID 109 (D): H 8.189 8.189 8.546 -0.357 RESID 110 (E): N 123.526 123.526 124.710 -1.184 RESID 110 (E): HA 3.909 3.909 4.104 -0.195 RESID 110 (E): C 176.637 176.637 177.590 -0.953 RESID 110 (E): CA 57.604 57.604 58.880 -1.276 RESID 110 (E): CB 29.328 29.328 29.868 -0.540 RESID 110 (E): H 8.583 8.583 8.911 -0.328 RESID 111 (N): N 116.052 116.052 115.938 0.114 RESID 111 (N): HA 4.560 4.560 4.609 -0.049 RESID 111 (N): C 174.960 174.960 176.049 -1.089 RESID 111 (N): CA 53.556 53.556 54.860 -1.304 RESID 111 (N): CB 38.658 38.658 38.774 -0.116 RESID 111 (N): H 8.381 8.381 8.492 -0.111 RESID 112 (N): N 118.383 118.383 118.051 0.332 RESID 112 (N): HA 4.599 4.599 4.961 -0.362 RESID 112 (N): C 175.021 175.021 175.386 -0.365 RESID 112 (N): CA 52.453 52.453 52.037 0.416 RESID 112 (N): CB 38.144 38.144 38.432 -0.288 RESID 112 (N): H 7.698 7.698 7.812 -0.114 RESID 113 (L): N 123.168 123.168 122.247 0.921 RESID 113 (L): HA 4.059 4.059 4.121 -0.062 RESID 113 (L): C 178.231 178.231 177.394 0.837 RESID 113 (L): CA 56.547 56.547 58.118 -1.571 RESID 113 (L): CB 41.602 41.602 42.263 -0.661 RESID 113 (L): H 8.318 8.318 7.328 0.990 RESID 114 (I): N 118.587 118.587 115.740 2.847 RESID 114 (I): HA 3.987 3.987 4.128 -0.141 RESID 114 (I): C 177.277 177.277 177.935 -0.658 RESID 114 (I): CA 61.888 61.888 62.290 -0.402 RESID 114 (I): CB 38.014 38.014 38.275 -0.261 RESID 114 (I): H 7.903 7.903 7.807 0.096 RESID 115 (G): N 110.527 110.527 108.337 2.190 RESID 115 (G): C 175.309 175.309 176.675 -1.366 RESID 115 (G): CA 45.748 45.748 46.986 -1.238 RESID 115 (G): H 8.091 8.091 8.050 0.041 RESID 116 (S): N 116.817 116.817 116.718 0.099 RESID 116 (S): HA 4.274 4.274 4.344 -0.070 RESID 116 (S): C 175.338 175.338 175.689 -0.351 RESID 116 (S): CA 60.457 60.457 60.999 -0.542 RESID 116 (S): CB 63.087 63.087 63.238 -0.151 RESID 116 (S): H 8.274 8.274 8.564 -0.290 RESID 117 (D): N 121.707 121.707 119.399 2.308 RESID 117 (D): HA 4.353 4.353 4.359 -0.006 RESID 117 (D): C 178.565 178.565 177.413 1.152 RESID 117 (D): CA 56.480 56.480 56.582 -0.102 RESID 117 (D): CB 40.113 40.113 40.907 -0.794 RESID 117 (D): H 8.478 8.478 7.774 0.704 RESID 118 (Q): N 120.557 120.557 116.942 3.615 RESID 118 (Q): HA 4.009 4.009 4.319 -0.310 RESID 118 (Q): C 176.125 176.125 178.230 -2.105 RESID 118 (Q): CA 58.435 58.435 57.623 0.812 RESID 118 (Q): CB 28.016 28.016 29.436 -1.420 RESID 118 (Q): H 8.000 8.000 7.576 0.424 RESID 119 (E): N 121.093 121.093 120.978 0.115 RESID 119 (E): HA 3.887 3.887 4.200 -0.313 RESID 119 (E): C 178.526 178.526 178.364 0.162 RESID 119 (E): CA 59.168 59.168 58.291 0.877 RESID 119 (E): CB 29.598 29.598 29.408 0.190 RESID 119 (E): H 8.154 8.154 7.462 0.692 RESID 120 (A): N 121.017 121.017 122.387 -1.370 RESID 120 (A): HA 3.588 3.588 4.156 -0.568 RESID 120 (A): C 179.194 179.194 178.711 0.483 RESID 120 (A): CA 54.712 54.712 54.905 -0.193 RESID 120 (A): CB 17.532 17.532 18.129 -0.597 RESID 120 (A): H 8.022 8.022 8.071 -0.049 RESID 121 (A): N 119.511 119.511 120.238 -0.727 RESID 121 (A): HA 3.849 3.849 4.024 -0.175 RESID 121 (A): C 176.545 176.545 179.966 -3.421 RESID 121 (A): CA 54.999 54.999 54.794 0.205 RESID 121 (A): CB 17.817 17.817 18.282 -0.465 RESID 121 (A): H 7.716 7.716 7.756 -0.040 RESID 122 (Q): N 119.148 119.148 117.626 1.522 RESID 122 (Q): HA 3.973 3.973 4.069 -0.096 RESID 122 (Q): CA 58.553 58.553 58.609 -0.056 RESID 122 (Q): CB 27.701 27.701 28.558 -0.857 RESID 122 (Q): H 7.938 7.938 8.413 -0.475 RESID 123 (L): N 121.146 121.146 120.094 1.052 RESID 123 (L): HA 3.956 3.956 4.049 -0.093 RESID 123 (L): C 179.344 179.344 178.696 0.648 RESID 123 (L): CA 57.763 57.763 58.421 -0.658 RESID 123 (L): CB 41.695 41.695 41.472 0.223 RESID 123 (L): H 7.900 7.900 7.475 0.425 RESID 124 (R): N 117.698 117.698 119.294 -1.596 RESID 124 (R): HA 3.876 3.876 4.037 -0.161 RESID 124 (R): C 179.699 179.699 178.278 1.421 RESID 124 (R): CA 59.587 59.587 58.724 0.863 RESID 124 (R): CB 29.571 29.571 29.258 0.313 RESID 124 (R): H 8.194 8.194 7.796 0.398 RESID 125 (S): N 115.296 115.296 114.474 0.822 RESID 125 (S): HA 4.055 4.055 4.275 -0.220 RESID 125 (S): C 179.710 179.710 177.141 2.569 RESID 125 (S): CA 59.360 59.360 61.446 -2.086 RESID 125 (S): CB 62.382 62.382 63.224 -0.842 RESID 125 (S): H 7.784 7.784 8.101 -0.317 RESID 126 (E): N 123.239 123.239 121.859 1.380 RESID 126 (E): HA 3.890 3.890 4.061 -0.171 RESID 126 (E): H 7.961 7.961 8.225 -0.264 RESID 127 (M): N 118.440 118.440 118.071 0.369 RESID 127 (M): HA 3.891 3.891 4.149 -0.258 RESID 127 (M): H 8.409 8.409 8.519 -0.110 RESID 129 (R): N 118.026 118.026 117.976 0.050 RESID 129 (R): HA 3.848 3.848 4.205 -0.357 RESID 129 (R): H 7.579 7.579 7.999 -0.420 RESID 130 (D): N 120.072 120.072 120.786 -0.714 RESID 130 (D): HA 4.262 4.262 4.440 -0.178 RESID 130 (D): CA 57.362 57.362 57.411 -0.049 RESID 130 (D): CB 41.111 41.111 40.362 0.749 RESID 130 (D): H 7.946 7.946 7.384 0.562 RESID 131 (L): N 120.408 120.408 118.889 1.519 RESID 131 (L): HA 3.839 3.839 3.909 -0.070 RESID 131 (L): H 8.212 8.212 7.697 0.515 RESID 132 (I): N 118.499 118.499 117.978 0.521 RESID 132 (I): HA 3.440 3.440 3.728 -0.288 RESID 132 (I): CA 64.309 64.309 63.149 1.160 RESID 132 (I): CB 36.324 36.324 36.515 -0.191 RESID 132 (I): H 8.183 8.183 7.400 0.783 RESID 133 (Q): N 121.151 121.151 119.590 1.561 RESID 133 (Q): HA 3.900 3.900 3.916 -0.016 RESID 133 (Q): CA 59.285 59.285 59.267 0.018 RESID 133 (Q): CB 27.720 27.720 28.495 -0.775 RESID 133 (Q): H 8.224 8.224 8.383 -0.159 RESID 134 (Q): N 118.656 118.656 117.284 1.372 RESID 134 (Q): HA 3.898 3.898 4.161 -0.263 RESID 134 (Q): CA 59.616 59.616 57.668 1.948 RESID 134 (Q): CB 29.344 29.344 28.662 0.682 RESID 134 (Q): H 8.377 8.377 7.794 0.583 RESID 135 (L): N 120.442 120.442 122.824 -2.382 RESID 135 (L): HA 3.623 3.623 4.030 -0.407 RESID 135 (L): C 178.231 178.231 178.690 -0.459 RESID 135 (L): CA 58.204 58.204 57.731 0.473 RESID 135 (L): CB 41.891 41.891 41.496 0.395 RESID 135 (L): H 8.327 8.327 8.361 -0.034 RESID 136 (S): N 113.641 113.641 115.445 -1.804 RESID 136 (S): HA 3.840 3.840 3.941 -0.101 RESID 136 (S): CA 62.681 62.681 62.255 0.426 RESID 136 (S): CB 62.853 62.853 62.722 0.131 RESID 136 (S): H 8.411 8.411 8.307 0.104 RESID 137 (M): N 118.314 118.314 120.297 -1.983 RESID 137 (M): HA 3.962 3.962 4.088 -0.126 RESID 137 (M): C 179.626 179.626 177.723 1.903 RESID 137 (M): CA 58.585 58.585 58.290 0.295 RESID 137 (M): CB 32.167 32.167 32.569 -0.402 RESID 137 (M): H 8.069 8.069 7.665 0.404 RESID 138 (R): N 118.991 118.991 118.162 0.829 RESID 138 (R): HA 3.946 3.946 4.130 -0.184 RESID 138 (R): C 179.878 179.878 178.721 1.157 RESID 138 (R): CA 58.280 58.280 58.499 -0.219 RESID 138 (R): CB 28.946 28.946 29.479 -0.533 RESID 138 (R): H 7.798 7.798 7.815 -0.017 RESID 139 (L): N 118.356 118.356 119.854 -1.498 RESID 139 (L): HA 3.910 3.910 4.082 -0.172 RESID 139 (L): C 178.953 178.953 178.979 -0.026 RESID 139 (L): CA 56.982 56.982 57.438 -0.456 RESID 139 (L): CB 41.620 41.620 40.839 0.781 RESID 139 (L): H 7.844 7.844 7.561 0.283 RESID 140 (Q): N 118.057 118.057 117.220 0.837 RESID 140 (Q): HA 3.336 3.336 3.932 -0.596 RESID 140 (Q): C 175.613 175.613 176.337 -0.724 RESID 140 (Q): CA 58.180 58.180 58.566 -0.386 RESID 140 (Q): CB 28.471 28.471 28.463 0.008 RESID 140 (Q): H 7.957 7.957 7.824 0.133 RESID 141 (A): N 116.954 116.954 119.975 -3.021 RESID 141 (A): HA 4.142 4.142 4.575 -0.433 RESID 141 (A): C 177.784 177.784 176.933 0.851 RESID 141 (A): CA 51.959 51.959 50.847 1.112 RESID 141 (A): CB 19.007 19.007 18.817 0.190 RESID 141 (A): H 6.866 6.866 7.282 -0.416 RESID 142 (L): N 117.770 117.770 122.221 -4.451 RESID 142 (L): HA 4.513 4.513 4.285 0.228 RESID 142 (L): C 176.673 176.673 175.974 0.699 RESID 142 (L): CA 54.505 54.505 54.218 0.287 RESID 142 (L): CB 43.211 43.211 40.939 2.272 RESID 142 (L): H 6.987 6.987 7.760 -0.773 RESID 143 (T): N 109.535 109.535 120.868 -11.333 RESID 143 (T): HA 4.781 4.781 4.544 0.237 RESID 143 (T): C 173.488 173.488 174.477 -0.989 RESID 143 (T): CA 57.731 57.731 60.406 -2.675 RESID 143 (T): CB 69.561 69.561 69.309 0.252 RESID 143 (T): H 7.460 7.460 7.710 -0.250 RESID 144 (P): HA 3.980 3.980 4.063 -0.083 RESID 144 (P): CA 65.546 65.546 65.757 -0.211 RESID 144 (P): CB 31.597 31.597 31.611 -0.014 RESID 145 (A): N 117.211 117.211 119.311 -2.100 RESID 145 (A): HA 4.056 4.056 4.055 0.001 RESID 145 (A): CA 55.023 55.023 55.283 -0.260 RESID 145 (A): CB 18.087 18.087 18.116 -0.030 RESID 145 (A): H 7.993 7.993 8.506 -0.513 RESID 146 (Q): N 118.478 118.478 118.414 0.064 RESID 146 (Q): HA 3.963 3.963 4.237 -0.274 RESID 146 (Q): C 179.928 179.928 178.818 1.110 RESID 146 (Q): CA 58.349 58.349 58.608 -0.259 RESID 146 (Q): CB 28.591 28.591 28.677 -0.086 RESID 146 (Q): H 7.718 7.718 7.613 0.105 RESID 147 (L): N 121.575 121.575 120.702 0.873 RESID 147 (L): HA 3.808 3.808 3.896 -0.088 RESID 147 (L): C 178.060 178.060 178.865 -0.805 RESID 147 (L): CA 57.753 57.753 57.705 0.048 RESID 147 (L): CB 40.179 40.179 41.421 -1.242 RESID 147 (L): H 7.731 7.731 7.863 -0.132 RESID 148 (D): N 120.271 120.271 119.804 0.467 RESID 148 (D): HA 4.438 4.438 4.367 0.071 RESID 148 (D): C 179.343 179.343 178.249 1.094 RESID 148 (D): CA 57.107 57.107 57.957 -0.850 RESID 148 (D): CB 40.248 40.248 41.145 -0.897 RESID 148 (D): H 8.679 8.679 8.652 0.027 RESID 149 (E): N 120.247 120.247 118.895 1.352 RESID 149 (E): HA 4.112 4.112 4.052 0.060 RESID 149 (E): C 178.408 178.408 178.760 -0.352 RESID 149 (E): CA 58.770 58.770 59.037 -0.267 RESID 149 (E): CB 28.795 28.795 29.278 -0.483 RESID 149 (E): H 7.736 7.736 8.311 -0.575 RESID 150 (A): N 121.954 121.954 122.331 -0.377 RESID 150 (A): HA 4.140 4.140 3.953 0.187 RESID 150 (A): C 180.839 180.839 179.771 1.068 RESID 150 (A): CA 54.787 54.787 55.282 -0.495 RESID 150 (A): CB 17.769 17.769 18.361 -0.592 RESID 150 (A): H 7.992 7.992 8.290 -0.298 RESID 151 (Q): N 121.355 121.355 119.258 2.097 RESID 151 (Q): HA 3.823 3.823 4.038 -0.215 RESID 151 (Q): C 177.510 177.510 178.197 -0.687 RESID 151 (Q): CA 59.430 59.430 58.600 0.830 RESID 151 (Q): CB 27.940 27.940 28.396 -0.456 RESID 151 (Q): H 8.782 8.782 8.179 0.603 RESID 152 (R): N 119.576 119.576 119.450 0.126 RESID 152 (R): HA 4.020 4.020 3.905 0.115 RESID 152 (R): C 180.673 180.673 179.037 1.636 RESID 152 (R): CA 59.722 59.722 59.807 -0.085 RESID 152 (R): CB 30.129 30.129 30.123 0.006 RESID 152 (R): H 8.014 8.014 8.192 -0.178 RESID 153 (Q): N 118.474 118.474 118.483 -0.009 RESID 153 (Q): HA 4.013 4.013 4.077 -0.064 RESID 153 (Q): C 178.810 178.810 178.167 0.643 RESID 153 (Q): CA 58.647 58.647 58.583 0.064 RESID 153 (Q): CB 27.841 27.841 27.551 0.290 RESID 153 (Q): H 8.281 8.281 8.559 -0.278 RESID 154 (A): N 123.366 123.366 123.036 0.330 RESID 154 (A): HA 4.148 4.148 4.064 0.084 RESID 154 (A): C 181.219 181.219 179.943 1.276 RESID 154 (A): CA 54.938 54.938 54.983 -0.045 RESID 154 (A): CB 18.474 18.474 18.081 0.393 RESID 154 (A): H 8.379 8.379 7.630 0.749 RESID 155 (E): N 119.814 119.814 118.827 0.987 RESID 155 (E): HA 3.852 3.852 4.047 -0.195 RESID 155 (E): C 181.624 181.624 178.998 2.626 RESID 155 (E): CA 59.224 59.224 59.098 0.126 RESID 155 (E): CB 29.183 29.183 29.788 -0.605 RESID 155 (E): H 8.593 8.593 8.179 0.414 RESID 156 (A): N 121.979 121.979 122.776 -0.797 RESID 156 (A): HA 4.066 4.066 4.075 -0.009 RESID 156 (A): C 180.926 180.926 179.247 1.679 RESID 156 (A): CA 54.703 54.703 55.400 -0.697 RESID 156 (A): CB 17.610 17.610 18.253 -0.643 RESID 156 (A): H 7.786 7.786 8.612 -0.826 RESID 157 (K): N 119.944 119.944 119.376 0.568 RESID 157 (K): HA 4.010 4.010 4.010 -0.000 RESID 157 (K): C 178.564 178.564 178.497 0.067 RESID 157 (K): CA 58.684 58.684 59.323 -0.639 RESID 157 (K): CB 31.471 31.471 32.477 -1.006 RESID 157 (K): H 7.907 7.907 8.129 -0.222 RESID 158 (A): N 121.041 121.041 121.503 -0.462 RESID 158 (A): HA 4.091 4.091 4.328 -0.237 RESID 158 (A): CA 54.712 54.712 55.022 -0.310 RESID 158 (A): CB 17.795 17.795 18.296 -0.501 RESID 158 (A): H 7.849 7.849 8.008 -0.159 RESID 159 (K): N 118.733 118.733 119.318 -0.585 RESID 159 (K): HA 4.006 4.006 4.049 -0.043 RESID 159 (K): CA 58.720 58.720 58.950 -0.230 RESID 159 (K): CB 32.568 32.568 32.438 0.130 RESID 159 (K): H 7.886 7.886 8.077 -0.191 RESID 160 (A): N 121.395 121.395 122.156 -0.761 RESID 160 (A): HA 4.103 4.103 4.018 0.085 RESID 160 (A): CA 54.342 54.342 55.285 -0.943 RESID 160 (A): CB 17.929 17.929 18.012 -0.083 RESID 160 (A): H 7.723 7.723 8.272 -0.549 RESID 161 (E): N 118.001 118.001 118.277 -0.276 RESID 161 (E): HA 3.996 3.996 3.992 0.004 RESID 161 (E): CA 58.087 58.087 58.979 -0.892 RESID 161 (E): CB 29.453 29.453 29.518 -0.065 RESID 161 (E): H 8.066 8.066 8.338 -0.272 RESID 162 (A): N 121.483 121.483 121.421 0.062 RESID 162 (A): HA 4.103 4.103 4.197 -0.094 RESID 162 (A): C 180.513 180.513 180.234 0.279 RESID 162 (A): CA 53.743 53.743 54.492 -0.750 RESID 162 (A): CB 18.250 18.250 18.398 -0.148 RESID 162 (A): H 7.719 7.719 7.258 0.461 RESID 163 (E): N 117.589 117.589 118.257 -0.668 RESID 163 (E): HA 4.027 4.027 4.040 -0.013 RESID 163 (E): C 174.054 174.054 177.778 -3.724 RESID 163 (E): CA 57.185 57.185 58.512 -1.327 RESID 163 (E): CB 29.586 29.586 29.397 0.189 RESID 163 (E): H 7.889 7.889 8.455 -0.566 RESID 164 (A): N 121.791 121.791 120.413 1.378 RESID 164 (A): HA 4.162 4.162 4.216 -0.054 RESID 164 (A): C 176.384 176.384 177.832 -1.448 RESID 164 (A): CA 52.656 52.656 53.015 -0.359 RESID 164 (A): CB 18.655 18.655 19.323 -0.668 RESID 164 (A): H 7.586 7.586 7.661 -0.075 RESID 165 (L): N 119.834 119.834 119.216 0.618 RESID 165 (L): HA 4.221 4.221 4.313 -0.092 RESID 165 (L): C 179.010 179.010 175.962 3.048 RESID 165 (L): CA 54.951 54.951 54.394 0.557 RESID 165 (L): CB 41.906 41.906 42.622 -0.716 RESID 165 (L): H 7.675 7.675 7.297 0.378 N HA C CA CB H RESID 3 (S): -5.027 -0.193 ----- 0.089 0.944 -0.405 RESID 4 (G): -1.080 ----- 0.487 -0.182 ----- 0.327 RESID 5 (F): 2.340 -0.664 1.240 1.039 -0.941 0.709 RESID 6 (Q): 0.089 -0.526 1.011 0.605 -2.260 -0.519 RESID 7 (L): 3.102 -0.922 1.494 0.458 -1.381 -0.683 RESID 8 (R): 0.028 -0.587 1.492 0.109 -0.780 -0.861 RESID 9 (G): 0.440 ----- 0.977 0.547 ----- 0.059 RESID 10 (L): -1.762 -0.402 1.209 0.432 1.007 -0.061 RESID 11 (G): -5.825 ----- 0.648 0.550 ----- 0.039 RESID 12 (D): -0.285 -0.320 -0.280 0.945 -1.307 0.381 RESID 13 (A): -2.061 -0.202 1.143 0.335 -0.708 -0.276 RESID 14 (Q): -0.258 -0.440 0.994 0.175 -0.497 -0.119 RESID 15 (F): -1.001 -0.278 -1.317 0.094 -0.245 -0.235 RESID 16 (A): 0.591 0.125 0.893 -0.649 0.815 -0.315 RESID 17 (L): -0.871 -0.252 -1.556 0.370 -0.509 -0.220 RESID 18 (K): 1.836 -0.168 1.188 -0.336 -0.513 -0.189 RESID 19 (E): -1.746 -0.042 -0.275 -1.044 0.007 -0.127 RESID 20 (I): -2.571 -0.438 -2.338 -0.253 -0.786 0.430 RESID 21 (D): -2.115 -0.383 0.449 -0.169 -1.294 -0.658 RESID 22 (V): 3.900 0.452 -0.750 -0.305 2.433 -0.700 RESID 23 (S): -2.275 -0.346 1.085 -0.235 -1.976 -0.014 RESID 24 (A): ----- -0.109 ----- 0.918 0.519 0.128 RESID 25 (R): -2.156 0.243 ----- ----- ----- -0.340 RESID 27 (A): ----- -0.236 ----- 0.122 -0.565 -0.036 RESID 28 (Y): 4.983 -0.798 ----- 1.520 -1.870 0.487 RESID 29 (G): 14.416 ----- ----- -6.075 ----- -0.461 RESID 30 (P): ----- -0.163 ----- 0.081 -0.602 ----- RESID 31 (T): 0.379 -0.451 ----- 0.218 -1.090 -0.622 RESID 32 (V): ----- -0.640 ----- 2.288 -0.517 ----- RESID 33 (R): -1.555 ----- ----- ----- ----- -0.013 RESID 35 (L): 1.524 -0.050 ----- 0.053 -0.282 0.932 RESID 36 (K): -0.617 -0.219 -1.146 1.151 -0.116 0.765 RESID 37 (E): -2.559 -0.130 -0.293 -0.045 0.260 -0.082 RESID 38 (T): -1.718 -0.112 -0.153 0.421 -0.121 -0.459 RESID 39 (L): 0.950 -0.516 0.794 0.855 -1.126 -0.361 RESID 40 (E): -0.078 0.006 -1.902 ----- ----- 0.045 RESID 41 (N): 0.240 -0.189 0.708 0.435 -0.467 -0.131 RESID 42 (S): 1.371 -0.074 -1.411 0.589 -0.062 0.088 RESID 43 (G): -2.759 ----- -0.305 -0.222 ----- -0.104 RESID 44 (V): -0.117 -0.344 -0.701 -1.054 0.208 0.054 RESID 45 (K): -0.259 -0.245 0.499 -0.103 -0.544 -0.362 RESID 46 (V): 2.793 0.095 0.400 -0.680 -2.669 -0.070 RESID 47 (T): 1.883 -0.009 -1.400 -0.884 -2.080 -0.253 RESID 48 (S): 4.726 -0.576 ----- -1.002 -0.887 -0.071 RESID 49 (N): -0.460 -0.108 ----- -0.138 -0.563 -0.033 RESID 50 (A): -0.081 -0.399 -1.835 0.159 -0.327 -0.639 RESID 51 (P): ----- -0.066 ----- -0.959 -0.848 ----- RESID 52 (Y): -3.583 0.244 -0.591 -1.045 -0.202 -1.122 RESID 53 (H): -1.655 0.070 -0.787 -1.305 -2.727 -0.036 RESID 54 (L): 0.923 -0.289 -0.993 1.145 -0.931 1.175 RESID 55 (V): 4.025 -0.338 1.653 0.357 0.659 0.558 RESID 56 (L): -1.984 -0.351 -2.124 -0.639 -1.571 -0.012 RESID 57 (V): -0.449 -0.242 -0.060 -0.273 0.349 -0.175 RESID 58 (R): 0.338 -0.156 -0.118 1.871 -1.342 -0.040 RESID 59 (E): 2.328 -0.508 -0.577 -0.236 0.369 -0.523 RESID 60 (D): -2.824 0.065 0.078 -0.432 0.829 -0.350 RESID 61 (N): 3.475 0.247 ----- 0.192 0.678 -0.017 RESID 62 (Q): -4.670 0.854 0.101 ----- ----- 0.353 RESID 63 (Q): 0.281 0.171 -0.995 -0.258 1.893 0.075 RESID 64 (R): -3.382 -0.019 -0.044 ----- ----- -0.036 RESID 65 (T): 4.168 -0.508 -0.557 0.395 -0.448 0.390 RESID 66 (V): 2.325 -0.225 -1.295 -0.452 1.261 -0.381 RESID 67 (S): 2.316 0.120 0.937 -2.202 1.034 0.002 RESID 68 (Y): 5.359 -0.250 1.504 0.897 -1.182 0.468 RESID 69 (T): 0.368 -0.465 0.555 0.178 0.995 -0.095 RESID 70 (G): -5.167 ----- 0.272 0.416 ----- -0.497 RESID 71 (S): -2.504 -0.349 0.136 -0.732 -0.999 -0.560 RESID 72 (A): 0.989 -0.274 0.020 1.692 -1.486 0.492 RESID 73 (R): -4.489 0.319 -0.564 -0.070 2.752 -0.599 RESID 74 (G): -0.213 ----- -1.751 ----- ----- -0.174 RESID 75 (A): -1.296 -0.176 ----- 0.423 0.678 0.015 RESID 76 (E): -2.362 0.384 0.120 ----- ----- -0.342 RESID 77 (F): 3.802 0.341 -1.842 -2.191 1.759 0.976 RESID 78 (E): 2.087 0.187 1.254 -0.623 -0.773 0.181 RESID 79 (L): 6.976 -0.114 1.091 -0.274 -2.355 0.964 RESID 80 (T): -6.427 -0.102 0.819 0.546 -0.769 0.137 RESID 81 (N): 4.516 0.228 -0.720 -0.590 -0.898 -0.301 RESID 82 (T): -0.936 0.209 1.370 -1.071 0.789 -0.602 RESID 83 (I): -5.456 0.226 0.287 0.694 3.299 -0.255 RESID 84 (N): 0.480 0.257 -0.252 -0.101 -0.377 -0.237 RESID 85 (Y): 1.442 0.282 -0.977 -0.541 0.441 0.155 RESID 86 (E): -0.479 0.220 0.828 -0.605 -1.177 0.451 RESID 87 (I): -4.688 0.059 -0.069 1.127 -0.019 -0.379 RESID 88 (V): 1.391 0.010 0.279 -0.381 2.414 0.884 RESID 89 (G): -0.445 ----- 0.312 -0.651 ----- -0.092 RESID 90 (A): 3.753 -0.317 0.796 1.231 -2.268 -0.013 RESID 91 (N): -2.384 -0.249 -0.684 -0.136 -0.335 -0.078 RESID 92 (D): -2.759 -0.372 -0.033 0.404 -0.671 -0.189 RESID 93 (L): -2.740 -0.349 0.094 -0.480 -1.220 -0.609 RESID 94 (V): -0.307 -0.470 -0.130 0.285 -0.537 0.018 RESID 95 (L): -1.457 -0.246 0.694 -0.459 -0.917 0.305 RESID 96 (M): 1.438 -0.276 -0.157 0.088 0.261 -0.044 RESID 97 (S): -0.127 0.069 -0.106 -0.389 -1.099 -0.080 RESID 98 (N): 2.839 -0.279 0.028 -0.577 1.639 -0.144 RESID 99 (Q): -0.422 0.398 0.854 -0.319 0.248 1.013 RESID 100 (V): 0.328 0.024 -0.703 -1.158 -0.608 0.084 RESID 101 (Q): 1.103 0.072 -0.778 0.673 1.522 0.349 RESID 102 (V): 4.804 -0.112 -1.900 -0.501 -0.162 0.198 RESID 103 (Q): -0.494 0.616 -0.288 -0.753 2.806 -0.159 RESID 104 (K): -2.490 -0.015 0.179 -0.001 1.843 -0.062 RESID 105 (V): 3.113 1.000 0.108 -0.337 -1.156 0.107 RESID 106 (Y): 2.620 0.147 -3.483 -1.240 2.887 0.795 RESID 107 (V): -2.945 0.247 ----- ----- ----- -0.872 RESID 108 (H): 1.539 -0.454 -0.185 1.661 -0.725 0.788 RESID 109 (D): 4.391 -0.238 -0.175 -0.110 -1.242 -0.357 RESID 110 (E): -1.184 -0.195 -0.953 -1.276 -0.540 -0.328 RESID 111 (N): 0.114 -0.049 -1.089 -1.304 -0.116 -0.111 RESID 112 (N): 0.332 -0.362 -0.365 0.416 -0.288 -0.114 RESID 113 (L): 0.921 -0.062 0.837 -1.571 -0.661 0.990 RESID 114 (I): 2.847 -0.141 -0.658 -0.402 -0.261 0.096 RESID 115 (G): 2.190 ----- -1.366 -1.238 ----- 0.041 RESID 116 (S): 0.099 -0.070 -0.351 -0.542 -0.151 -0.290 RESID 117 (D): 2.308 -0.006 1.152 -0.102 -0.794 0.704 RESID 118 (Q): 3.615 -0.310 -2.105 0.812 -1.420 0.424 RESID 119 (E): 0.115 -0.313 0.162 0.877 0.190 0.692 RESID 120 (A): -1.370 -0.568 0.483 -0.193 -0.597 -0.049 RESID 121 (A): -0.727 -0.175 -3.421 0.205 -0.465 -0.040 RESID 122 (Q): 1.522 -0.096 ----- -0.056 -0.857 -0.475 RESID 123 (L): 1.052 -0.093 0.648 -0.658 0.223 0.425 RESID 124 (R): -1.596 -0.161 1.421 0.863 0.313 0.398 RESID 125 (S): 0.822 -0.220 2.569 -2.086 -0.842 -0.317 RESID 126 (E): 1.380 -0.171 ----- ----- ----- -0.264 RESID 127 (M): 0.369 -0.258 ----- ----- ----- -0.110 RESID 129 (R): 0.050 -0.357 ----- ----- ----- -0.420 RESID 130 (D): -0.714 -0.178 ----- -0.049 0.749 0.562 RESID 131 (L): 1.519 -0.070 ----- ----- ----- 0.515 RESID 132 (I): 0.521 -0.288 ----- 1.160 -0.191 0.783 RESID 133 (Q): 1.561 -0.016 ----- 0.018 -0.775 -0.159 RESID 134 (Q): 1.372 -0.263 ----- 1.948 0.682 0.583 RESID 135 (L): -2.382 -0.407 -0.459 0.473 0.395 -0.034 RESID 136 (S): -1.804 -0.101 ----- 0.426 0.131 0.104 RESID 137 (M): -1.983 -0.126 1.903 0.295 -0.402 0.404 RESID 138 (R): 0.829 -0.184 1.157 -0.219 -0.533 -0.017 RESID 139 (L): -1.498 -0.172 -0.026 -0.456 0.781 0.283 RESID 140 (Q): 0.837 -0.596 -0.724 -0.386 0.008 0.133 RESID 141 (A): -3.021 -0.433 0.851 1.112 0.190 -0.416 RESID 142 (L): -4.451 0.228 0.699 0.287 2.272 -0.773 RESID 143 (T): -11.333 0.237 -0.989 -2.675 0.252 -0.250 RESID 144 (P): ----- -0.083 ----- -0.211 -0.014 ----- RESID 145 (A): -2.100 0.001 ----- -0.260 -0.030 -0.513 RESID 146 (Q): 0.064 -0.274 1.110 -0.259 -0.086 0.105 RESID 147 (L): 0.873 -0.088 -0.805 0.048 -1.242 -0.132 RESID 148 (D): 0.467 0.071 1.094 -0.850 -0.897 0.027 RESID 149 (E): 1.352 0.060 -0.352 -0.267 -0.483 -0.575 RESID 150 (A): -0.377 0.187 1.068 -0.495 -0.592 -0.298 RESID 151 (Q): 2.097 -0.215 -0.687 0.830 -0.456 0.603 RESID 152 (R): 0.126 0.115 1.636 -0.085 0.006 -0.178 RESID 153 (Q): -0.009 -0.064 0.643 0.064 0.290 -0.278 RESID 154 (A): 0.330 0.084 1.276 -0.045 0.393 0.749 RESID 155 (E): 0.987 -0.195 2.626 0.126 -0.605 0.414 RESID 156 (A): -0.797 -0.009 1.679 -0.697 -0.643 -0.826 RESID 157 (K): 0.568 -0.000 0.067 -0.639 -1.006 -0.222 RESID 158 (A): -0.462 -0.237 ----- -0.310 -0.501 -0.159 RESID 159 (K): -0.585 -0.043 ----- -0.230 0.130 -0.191 RESID 160 (A): -0.761 0.085 ----- -0.943 -0.083 -0.549 RESID 161 (E): -0.276 0.004 ----- -0.892 -0.065 -0.272 RESID 162 (A): 0.062 -0.094 0.279 -0.750 -0.148 0.461 RESID 163 (E): -0.668 -0.013 -3.724 -1.327 0.189 -0.566 RESID 164 (A): 1.378 -0.054 -1.448 -0.359 -0.668 -0.075 RESID 165 (L): 0.618 -0.092 3.048 0.557 -0.716 0.378 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 154 Average Difference: -0.039 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 169 Average Difference: 0.112 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 127 Average Difference: 0.005 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 149 Average Difference: 0.122 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 141 Average Difference: 0.198 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 156 Average Difference: 0.017 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.688 -0.378 RESID 2 (T): CA 61.706 61.706 62.061 -0.355 RESID 2 (T): CB 69.609 69.609 69.517 0.092 RESID 3 (S): N 118.064 118.064 119.847 -1.783 RESID 3 (S): HA 4.359 4.359 4.494 -0.135 RESID 3 (S): CA 58.304 58.304 57.014 1.290 RESID 3 (S): CB 63.690 63.690 64.490 -0.800 RESID 3 (S): H 8.353 8.353 8.530 -0.177 RESID 4 (G): N 110.234 110.234 108.246 1.988 RESID 4 (G): C 173.807 173.807 173.063 0.744 RESID 4 (G): CA 45.102 45.102 44.717 0.385 RESID 4 (G): H 8.297 8.297 8.202 0.095 RESID 5 (F): N 119.802 119.802 120.407 -0.605 RESID 5 (F): HA 4.455 4.455 4.775 -0.320 RESID 5 (F): C 175.572 175.572 175.657 -0.085 RESID 5 (F): CA 57.673 57.673 56.896 0.777 RESID 5 (F): CB 39.368 39.368 40.825 -1.458 RESID 5 (F): H 8.001 8.001 8.263 -0.262 RESID 6 (Q): N 121.797 121.797 120.927 0.870 RESID 6 (Q): HA 4.152 4.152 4.650 -0.498 RESID 6 (Q): C 175.394 175.394 175.398 -0.004 RESID 6 (Q): CA 55.373 55.373 55.211 0.162 RESID 6 (Q): CB 29.344 29.344 29.543 -0.199 RESID 6 (Q): H 8.126 8.126 8.592 -0.466 RESID 7 (L): N 123.090 123.090 119.021 4.069 RESID 7 (L): HA 4.173 4.173 4.338 -0.165 RESID 7 (L): C 177.178 177.178 176.940 0.238 RESID 7 (L): CA 54.949 54.949 54.835 0.114 RESID 7 (L): CB 42.091 42.091 42.509 -0.418 RESID 7 (L): H 8.069 8.069 8.282 -0.213 RESID 8 (R): N 121.287 121.287 121.632 -0.345 RESID 8 (R): HA 4.212 4.212 4.542 -0.330 RESID 8 (R): C 176.619 176.619 177.719 -1.100 RESID 8 (R): CA 55.897 55.897 54.545 1.352 RESID 8 (R): CB 30.661 30.661 31.299 -0.638 RESID 8 (R): H 8.186 8.186 8.190 -0.004 RESID 9 (G): N 109.515 109.515 108.698 0.817 RESID 9 (G): C 174.132 174.132 174.210 -0.078 RESID 9 (G): CA 45.028 45.028 45.701 -0.673 RESID 9 (G): H 8.300 8.300 8.506 -0.206 RESID 10 (L): N 121.183 121.183 122.400 -1.217 RESID 10 (L): HA 4.198 4.198 4.769 -0.571 RESID 10 (L): C 178.097 178.097 177.038 1.059 RESID 10 (L): CA 55.038 55.038 54.145 0.893 RESID 10 (L): CB 42.136 42.136 43.076 -0.940 RESID 10 (L): H 8.073 8.073 7.829 0.244 RESID 11 (G): N 108.847 108.847 106.916 1.931 RESID 11 (G): C 174.052 174.052 174.110 -0.058 RESID 11 (G): CA 45.232 45.232 45.057 0.175 RESID 11 (G): H 8.336 8.336 8.417 -0.081 RESID 12 (D): N 120.222 120.222 123.152 -2.930 RESID 12 (D): HA 4.468 4.468 4.720 -0.252 RESID 12 (D): C 176.006 176.006 175.315 0.691 RESID 12 (D): CA 54.242 54.242 54.217 0.025 RESID 12 (D): CB 41.060 41.060 39.670 1.390 RESID 12 (D): H 8.022 8.022 8.269 -0.247 RESID 13 (A): N 123.447 123.447 126.135 -2.688 RESID 13 (A): HA 4.162 4.162 4.559 -0.397 RESID 13 (A): C 177.090 177.090 175.662 1.428 RESID 13 (A): CA 52.277 52.277 52.624 -0.347 RESID 13 (A): CB 19.080 19.080 21.480 -2.400 RESID 13 (A): H 7.995 7.995 7.614 0.381 RESID 14 (Q): N 118.303 118.303 121.154 -2.851 RESID 14 (Q): HA 4.168 4.168 4.694 -0.526 RESID 14 (Q): C 175.612 175.612 174.769 0.843 RESID 14 (Q): CA 55.507 55.507 55.261 0.246 RESID 14 (Q): CB 29.694 29.694 30.744 -1.050 RESID 14 (Q): H 8.059 8.059 8.110 -0.051 RESID 15 (F): N 120.772 120.772 120.905 -0.133 RESID 15 (F): HA 4.478 4.478 4.648 -0.170 RESID 15 (F): C 175.191 175.191 176.315 -1.124 RESID 15 (F): CA 57.533 57.533 57.459 0.074 RESID 15 (F): CB 39.711 39.711 39.769 -0.058 RESID 15 (F): H 8.393 8.393 8.759 -0.366 RESID 16 (A): N 124.369 124.369 124.951 -0.582 RESID 16 (A): HA 4.280 4.280 4.261 0.019 RESID 16 (A): C 178.344 178.344 177.698 0.646 RESID 16 (A): CA 52.709 52.709 53.363 -0.654 RESID 16 (A): CB 19.694 19.694 19.276 0.418 RESID 16 (A): H 8.360 8.360 8.550 -0.190 RESID 17 (L): N 118.975 118.975 119.469 -0.494 RESID 17 (L): HA 4.152 4.152 4.472 -0.320 RESID 17 (L): C 175.721 175.721 177.048 -1.327 RESID 17 (L): CA 54.861 54.861 54.541 0.320 RESID 17 (L): CB 42.144 42.144 39.903 2.241 RESID 17 (L): H 8.024 8.024 8.296 -0.272 RESID 18 (K): N 119.377 119.377 120.419 -1.042 RESID 18 (K): HA 4.270 4.270 4.188 0.082 RESID 18 (K): C 176.878 176.878 175.729 1.149 RESID 18 (K): CA 56.104 56.104 57.271 -1.167 RESID 18 (K): CB 33.190 33.190 33.148 0.042 RESID 18 (K): H 8.336 8.336 8.179 0.157 RESID 19 (E): N 116.692 116.692 116.896 -0.204 RESID 19 (E): HA 5.536 5.536 5.648 -0.112 RESID 19 (E): C 174.309 174.309 174.577 -0.268 RESID 19 (E): CA 54.139 54.139 54.481 -0.342 RESID 19 (E): CB 33.104 33.104 33.584 -0.480 RESID 19 (E): H 7.583 7.583 7.506 0.077 RESID 20 (I): N 118.582 118.582 122.189 -3.607 RESID 20 (I): HA 4.134 4.134 4.661 -0.527 RESID 20 (I): C 170.838 170.838 172.916 -2.078 RESID 20 (I): CA 59.802 59.802 59.898 -0.096 RESID 20 (I): CB 41.892 41.892 42.694 -0.802 RESID 20 (I): H 8.576 8.576 8.117 0.459 RESID 21 (D): N 124.133 124.133 127.886 -3.753 RESID 21 (D): HA 4.911 4.911 5.291 -0.380 RESID 21 (D): C 175.743 175.743 174.778 0.965 RESID 21 (D): CA 52.395 52.395 52.509 -0.114 RESID 21 (D): CB 42.369 42.369 42.182 0.187 RESID 21 (D): H 7.474 7.474 8.302 -0.828 RESID 22 (V): N 124.603 124.603 126.613 -2.010 RESID 22 (V): HA 4.875 4.875 4.935 -0.060 RESID 22 (V): C 173.856 173.856 174.626 -0.770 RESID 22 (V): CA 61.099 61.099 60.431 0.668 RESID 22 (V): CB 33.753 33.753 32.841 0.912 RESID 22 (V): H 7.617 7.617 8.340 -0.723 RESID 23 (S): N 120.815 120.815 121.087 -0.272 RESID 23 (S): HA 4.492 4.492 4.716 -0.224 RESID 23 (S): C 173.878 173.878 172.037 1.841 RESID 23 (S): CA 56.950 56.950 56.965 -0.015 RESID 23 (S): CB 65.420 65.420 66.033 -0.613 RESID 23 (S): H 8.836 8.836 8.854 -0.018 RESID 24 (A): HA 4.772 4.772 5.098 -0.326 RESID 24 (A): CA 51.198 51.198 50.945 0.253 RESID 24 (A): CB 22.581 22.581 20.866 1.715 RESID 24 (A): H 8.473 8.473 8.119 0.354 RESID 25 (R): N 119.634 119.634 119.883 -0.249 RESID 25 (R): HA 4.233 4.233 4.408 -0.175 RESID 25 (R): H 8.114 8.114 8.757 -0.643 RESID 27 (A): HA 4.216 4.216 4.594 -0.378 RESID 27 (A): CA 52.094 52.094 51.723 0.371 RESID 27 (A): CB 19.777 19.777 18.945 0.832 RESID 27 (A): H 7.639 7.639 8.162 -0.523 RESID 28 (Y): N 120.159 120.159 120.437 -0.278 RESID 28 (Y): HA 4.565 4.565 5.584 -1.019 RESID 28 (Y): CA 56.894 56.894 55.818 1.076 RESID 28 (Y): CB 37.977 37.977 40.225 -2.248 RESID 28 (Y): H 8.322 8.322 7.765 0.557 RESID 29 (G): N 121.412 121.412 108.649 12.763 RESID 29 (G): CA 38.585 38.585 42.491 -3.906 RESID 29 (G): H 7.987 7.987 8.662 -0.675 RESID 30 (P): HA 4.130 4.130 4.592 -0.462 RESID 30 (P): CA 64.975 64.975 63.902 1.073 RESID 30 (P): CB 31.632 31.632 31.698 -0.066 RESID 31 (T): N 114.835 114.835 114.733 0.102 RESID 31 (T): HA 3.545 3.545 4.450 -0.905 RESID 31 (T): CA 66.623 66.623 64.564 2.059 RESID 31 (T): CB 67.322 67.322 68.969 -1.647 RESID 31 (T): H 7.504 7.504 8.017 -0.513 RESID 32 (V): HA 3.188 3.188 3.792 -0.604 RESID 32 (V): CA 66.662 66.662 65.271 1.391 RESID 32 (V): CB 31.100 31.100 31.521 -0.421 RESID 33 (R): N 118.871 118.871 119.872 -1.001 RESID 33 (R): H 7.705 7.705 8.553 -0.848 RESID 35 (L): N 122.452 122.452 122.458 -0.006 RESID 35 (L): HA 3.913 3.913 3.932 -0.019 RESID 35 (L): CA 57.953 57.953 58.395 -0.442 RESID 35 (L): CB 41.577 41.577 41.554 0.023 RESID 35 (L): H 8.414 8.414 7.542 0.872 RESID 36 (K): N 118.602 118.602 118.086 0.516 RESID 36 (K): HA 3.629 3.629 3.796 -0.167 RESID 36 (K): C 177.646 177.646 179.030 -1.384 RESID 36 (K): CA 61.032 61.032 59.828 1.204 RESID 36 (K): CB 32.121 32.121 31.840 0.281 RESID 36 (K): H 8.346 8.346 7.601 0.745 RESID 37 (E): N 116.535 116.535 118.890 -2.355 RESID 37 (E): HA 3.938 3.938 4.060 -0.122 RESID 37 (E): C 178.917 178.917 179.059 -0.142 RESID 37 (E): CA 59.299 59.299 59.249 0.049 RESID 37 (E): CB 29.525 29.525 28.979 0.546 RESID 37 (E): H 7.882 7.882 7.874 0.008 RESID 38 (T): N 115.777 115.777 116.991 -1.214 RESID 38 (T): HA 3.885 3.885 3.924 -0.039 RESID 38 (T): C 177.078 177.078 176.756 0.322 RESID 38 (T): CA 67.083 67.083 66.301 0.782 RESID 38 (T): CB 68.602 68.602 68.719 -0.117 RESID 38 (T): H 7.840 7.840 7.942 -0.102 RESID 39 (L): N 122.781 122.781 120.344 2.437 RESID 39 (L): HA 3.608 3.608 3.817 -0.209 RESID 39 (L): C 179.367 179.367 178.545 0.822 RESID 39 (L): CA 58.165 58.165 57.724 0.441 RESID 39 (L): CB 40.534 40.534 41.553 -1.019 RESID 39 (L): H 8.194 8.194 8.105 0.089 RESID 40 (E): N 120.310 120.310 120.368 -0.058 RESID 40 (E): HA 4.336 4.336 4.273 0.063 RESID 40 (E): C 177.682 177.682 179.578 -1.896 RESID 40 (E): H 8.438 8.438 8.532 -0.094 RESID 41 (N): N 118.529 118.529 117.471 1.058 RESID 41 (N): HA 4.474 4.474 4.663 -0.189 RESID 41 (N): C 176.560 176.560 175.952 0.608 RESID 41 (N): CA 55.122 55.122 54.977 0.145 RESID 41 (N): CB 38.070 38.070 38.731 -0.661 RESID 41 (N): H 8.194 8.194 8.241 -0.047 RESID 42 (S): N 114.049 114.049 114.193 -0.144 RESID 42 (S): HA 4.528 4.528 4.560 -0.032 RESID 42 (S): C 173.557 173.557 174.343 -0.786 RESID 42 (S): CA 58.546 58.546 57.573 0.973 RESID 42 (S): CB 64.011 64.011 63.559 0.452 RESID 42 (S): H 7.498 7.498 7.465 0.033 RESID 43 (G): N 106.802 106.802 109.544 -2.742 RESID 43 (G): C 173.686 173.686 173.216 0.470 RESID 43 (G): CA 45.214 45.214 45.347 -0.133 RESID 43 (G): H 7.611 7.611 7.579 0.032 RESID 44 (V): N 122.979 122.979 120.198 2.781 RESID 44 (V): HA 3.568 3.568 4.110 -0.542 RESID 44 (V): C 174.252 174.252 174.138 0.114 RESID 44 (V): CA 61.475 61.475 61.194 0.281 RESID 44 (V): CB 32.304 32.304 34.196 -1.892 RESID 44 (V): H 7.590 7.590 7.567 0.023 RESID 45 (K): N 126.342 126.342 127.399 -1.057 RESID 45 (K): HA 4.194 4.194 4.852 -0.658 RESID 45 (K): C 175.256 175.256 174.614 0.642 RESID 45 (K): CA 55.634 55.634 55.182 0.452 RESID 45 (K): CB 32.767 32.767 34.337 -1.569 RESID 45 (K): H 7.809 7.809 8.567 -0.758 RESID 46 (V): N 128.519 128.519 127.381 1.138 RESID 46 (V): HA 5.094 5.094 4.941 0.153 RESID 46 (V): C 176.486 176.486 176.157 0.329 RESID 46 (V): CA 60.630 60.630 61.249 -0.619 RESID 46 (V): CB 30.644 30.644 33.116 -2.472 RESID 46 (V): H 8.546 8.546 8.602 -0.056 RESID 47 (T): N 122.092 122.092 120.910 1.182 RESID 47 (T): HA 4.745 4.745 4.847 -0.102 RESID 47 (T): C 173.200 173.200 174.754 -1.554 RESID 47 (T): CA 58.111 58.111 58.774 -0.663 RESID 47 (T): CB 68.945 68.945 70.270 -1.325 RESID 47 (T): H 8.209 8.209 8.086 0.123 RESID 48 (S): N 121.789 121.789 117.185 4.604 RESID 48 (S): HA 4.182 4.182 4.635 -0.453 RESID 48 (S): CA 59.922 59.922 59.974 -0.052 RESID 48 (S): CB 62.687 62.687 63.912 -1.225 RESID 48 (S): H 8.488 8.488 8.527 -0.039 RESID 49 (N): N 117.861 117.861 118.881 -1.020 RESID 49 (N): HA 4.619 4.619 4.897 -0.278 RESID 49 (N): CA 52.669 52.669 52.252 0.417 RESID 49 (N): CB 38.134 38.134 39.156 -1.022 RESID 49 (N): H 7.971 7.971 7.682 0.289 RESID 50 (A): N 122.951 122.951 122.567 0.384 RESID 50 (A): HA 4.150 4.150 4.602 -0.452 RESID 50 (A): C 175.233 175.233 176.203 -0.970 RESID 50 (A): CA 50.398 50.398 49.756 0.642 RESID 50 (A): CB 18.450 18.450 19.093 -0.643 RESID 50 (A): H 6.921 6.921 7.676 -0.755 RESID 51 (P): HA 4.028 4.028 4.101 -0.073 RESID 51 (P): CA 63.151 63.151 64.046 -0.895 RESID 51 (P): CB 31.212 31.212 31.980 -0.768 RESID 52 (Y): N 112.004 112.004 115.316 -3.312 RESID 52 (Y): HA 5.101 5.101 4.908 0.193 RESID 52 (Y): C 174.249 174.249 174.639 -0.390 RESID 52 (Y): CA 55.799 55.799 56.578 -0.779 RESID 52 (Y): CB 40.342 40.342 40.925 -0.583 RESID 52 (Y): H 6.445 6.445 7.541 -1.096 RESID 53 (H): N 118.392 118.392 120.793 -2.401 RESID 53 (H): HA 4.968 4.968 5.232 -0.264 RESID 53 (H): C 173.140 173.140 173.924 -0.784 RESID 53 (H): CA 53.622 53.622 54.979 -1.357 RESID 53 (H): CB 29.736 29.736 32.703 -2.967 RESID 53 (H): H 9.062 9.062 9.361 -0.299 RESID 54 (L): N 127.637 127.637 127.044 0.593 RESID 54 (L): HA 4.970 4.970 5.097 -0.127 RESID 54 (L): C 173.710 173.710 174.589 -0.879 RESID 54 (L): CA 54.094 54.094 52.626 1.468 RESID 54 (L): CB 42.933 42.933 43.487 -0.554 RESID 54 (L): H 9.400 9.400 9.218 0.182 RESID 55 (V): N 127.777 127.777 124.158 3.619 RESID 55 (V): HA 4.471 4.471 5.103 -0.632 RESID 55 (V): C 176.429 176.429 174.955 1.474 RESID 55 (V): CA 60.351 60.351 59.843 0.509 RESID 55 (V): CB 33.745 33.745 33.090 0.655 RESID 55 (V): H 9.320 9.320 8.912 0.408 RESID 56 (L): N 126.821 126.821 128.828 -2.007 RESID 56 (L): HA 4.472 4.472 4.730 -0.258 RESID 56 (L): C 175.541 175.541 177.290 -1.749 RESID 56 (L): CA 54.196 54.196 55.072 -0.876 RESID 56 (L): CB 39.330 39.330 40.931 -1.601 RESID 56 (L): H 8.955 8.955 8.961 -0.006 RESID 57 (V): N 125.958 125.958 125.074 0.884 RESID 57 (V): HA 3.651 3.651 3.939 -0.288 RESID 57 (V): C 175.937 175.937 175.629 0.308 RESID 57 (V): CA 65.134 65.134 65.505 -0.371 RESID 57 (V): CB 32.593 32.593 32.341 0.252 RESID 57 (V): H 8.442 8.442 8.848 -0.406 RESID 58 (R): N 115.546 115.546 113.505 2.041 RESID 58 (R): HA 4.490 4.490 4.906 -0.416 RESID 58 (R): C 173.341 173.341 173.871 -0.530 RESID 58 (R): CA 57.178 57.178 55.258 1.921 RESID 58 (R): CB 33.209 33.209 34.848 -1.639 RESID 58 (R): H 7.449 7.449 7.608 -0.159 RESID 59 (E): N 125.444 125.444 120.980 4.464 RESID 59 (E): HA 4.541 4.541 5.294 -0.753 RESID 59 (E): C 174.245 174.245 174.466 -0.221 RESID 59 (E): CA 54.957 54.957 55.112 -0.155 RESID 59 (E): CB 32.329 32.329 32.183 0.146 RESID 59 (E): H 8.128 8.128 8.429 -0.301 RESID 60 (D): N 124.104 124.104 123.116 0.988 RESID 60 (D): HA 5.012 5.012 4.786 0.226 RESID 60 (D): C 174.654 174.654 174.981 -0.327 RESID 60 (D): CA 53.142 53.142 53.587 -0.445 RESID 60 (D): CB 44.827 44.827 43.451 1.376 RESID 60 (D): H 8.773 8.773 8.993 -0.220 RESID 61 (N): N 122.730 122.730 121.057 1.673 RESID 61 (N): HA 5.374 5.374 4.861 0.513 RESID 61 (N): CA 52.700 52.700 52.736 -0.036 RESID 61 (N): CB 41.045 41.045 39.139 1.906 RESID 61 (N): H 8.577 8.577 8.580 -0.003 RESID 62 (Q): N 120.643 120.643 123.162 -2.519 RESID 62 (Q): HA 5.380 5.380 4.498 0.882 RESID 62 (Q): C 174.863 174.863 174.901 -0.038 RESID 62 (Q): H 8.751 8.751 8.456 0.295 RESID 63 (Q): N 122.150 122.150 122.756 -0.606 RESID 63 (Q): HA 5.290 5.290 4.538 0.752 RESID 63 (Q): C 174.012 174.012 175.211 -1.199 RESID 63 (Q): CA 54.792 54.792 55.429 -0.637 RESID 63 (Q): CB 31.672 31.672 30.327 1.345 RESID 63 (Q): H 8.645 8.645 8.609 0.036 RESID 64 (R): N 122.735 122.735 124.366 -1.631 RESID 64 (R): HA 4.785 4.785 4.695 0.090 RESID 64 (R): C 174.956 174.956 175.222 -0.266 RESID 64 (R): H 8.752 8.752 8.650 0.102 RESID 65 (T): N 119.873 119.873 117.622 2.251 RESID 65 (T): HA 4.380 4.380 4.602 -0.222 RESID 65 (T): C 174.269 174.269 174.668 -0.399 RESID 65 (T): CA 62.358 62.358 62.050 0.308 RESID 65 (T): CB 69.224 69.224 69.542 -0.318 RESID 65 (T): H 8.724 8.724 8.275 0.449 RESID 66 (V): N 124.436 124.436 120.737 3.699 RESID 66 (V): HA 3.990 3.990 4.141 -0.151 RESID 66 (V): C 175.264 175.264 175.999 -0.735 RESID 66 (V): CA 61.905 61.905 62.013 -0.108 RESID 66 (V): CB 33.196 33.196 32.522 0.674 RESID 66 (V): H 8.432 8.432 8.727 -0.295 RESID 67 (S): N 115.742 115.742 113.332 2.410 RESID 67 (S): HA 4.390 4.390 4.243 0.147 RESID 67 (S): C 173.446 173.446 172.984 0.462 RESID 67 (S): CA 57.238 57.238 58.738 -1.500 RESID 67 (S): CB 63.944 63.944 63.250 0.694 RESID 67 (S): H 7.786 7.786 7.935 -0.149 RESID 68 (Y): N 122.316 122.316 119.990 2.326 RESID 68 (Y): HA 4.637 4.637 4.813 -0.176 RESID 68 (Y): C 176.250 176.250 174.280 1.970 RESID 68 (Y): CA 57.300 57.300 57.067 0.233 RESID 68 (Y): CB 39.203 39.203 40.959 -1.756 RESID 68 (Y): H 8.319 8.319 8.310 0.009 RESID 69 (T): N 115.073 115.073 115.653 -0.580 RESID 69 (T): HA 4.183 4.183 4.303 -0.120 RESID 69 (T): C 175.237 175.237 174.901 0.336 RESID 69 (T): CA 61.799 61.799 59.544 2.255 RESID 69 (T): CB 69.556 69.556 71.403 -1.847 RESID 69 (T): H 8.396 8.396 7.961 0.435 RESID 70 (G): N 110.945 110.945 111.694 -0.749 RESID 70 (G): C 174.230 174.230 175.411 -1.181 RESID 70 (G): CA 45.537 45.537 46.683 -1.146 RESID 70 (G): H 8.011 8.011 8.620 -0.609 RESID 71 (S): N 114.877 114.877 115.962 -1.085 RESID 71 (S): HA 4.310 4.310 4.408 -0.098 RESID 71 (S): C 174.328 174.328 173.797 0.531 RESID 71 (S): CA 57.934 57.934 58.800 -0.866 RESID 71 (S): CB 63.469 63.469 63.415 0.054 RESID 71 (S): H 7.956 7.956 7.865 0.091 RESID 72 (A): N 124.801 124.801 123.281 1.520 RESID 72 (A): HA 4.153 4.153 4.736 -0.583 RESID 72 (A): C 177.606 177.606 176.158 1.448 RESID 72 (A): CA 52.640 52.640 51.370 1.270 RESID 72 (A): CB 18.699 18.699 20.651 -1.952 RESID 72 (A): H 8.275 8.275 7.748 0.527 RESID 73 (R): N 117.620 117.620 118.682 -1.062 RESID 73 (R): HA 4.171 4.171 4.482 -0.311 RESID 73 (R): C 176.083 176.083 176.082 0.001 RESID 73 (R): CA 55.869 55.869 55.955 -0.086 RESID 73 (R): CB 30.504 30.504 30.773 -0.268 RESID 73 (R): H 7.976 7.976 8.654 -0.678 RESID 74 (G): N 108.468 108.468 107.122 1.346 RESID 74 (G): C 172.603 172.603 172.582 0.021 RESID 74 (G): H 7.846 7.846 7.830 0.016 RESID 75 (A): N 123.096 123.096 126.312 -3.216 RESID 75 (A): HA 4.283 4.283 4.591 -0.308 RESID 75 (A): CA 51.829 51.829 51.307 0.522 RESID 75 (A): CB 20.165 20.165 20.422 -0.257 RESID 75 (A): H 8.083 8.083 8.333 -0.250 RESID 76 (E): N 119.605 119.605 121.877 -2.272 RESID 76 (E): HA 4.324 4.324 3.905 0.419 RESID 76 (E): C 175.019 175.019 176.214 -1.195 RESID 76 (E): H 7.982 7.982 8.402 -0.420 RESID 77 (F): N 121.913 121.913 119.314 2.599 RESID 77 (F): HA 5.114 5.114 4.594 0.520 RESID 77 (F): C 173.621 173.621 174.623 -1.002 RESID 77 (F): CA 55.713 55.713 57.825 -2.112 RESID 77 (F): CB 42.341 42.341 40.159 2.182 RESID 77 (F): H 8.884 8.884 7.918 0.966 RESID 78 (E): N 121.292 121.292 119.910 1.382 RESID 78 (E): HA 4.945 4.945 4.890 0.055 RESID 78 (E): C 175.562 175.562 174.490 1.072 RESID 78 (E): CA 54.596 54.596 55.513 -0.917 RESID 78 (E): CB 33.447 33.447 33.526 -0.079 RESID 78 (E): H 9.108 9.108 8.941 0.167 RESID 79 (L): N 131.195 131.195 125.248 5.947 RESID 79 (L): HA 5.170 5.170 4.927 0.243 RESID 79 (L): C 175.730 175.730 176.074 -0.344 RESID 79 (L): CA 53.741 53.741 52.710 1.031 RESID 79 (L): CB 43.627 43.627 44.082 -0.455 RESID 79 (L): H 9.534 9.534 8.914 0.620 RESID 80 (T): N 116.461 116.461 117.539 -1.078 RESID 80 (T): HA 5.072 5.072 4.908 0.164 RESID 80 (T): C 173.854 173.854 172.795 1.059 RESID 80 (T): CA 61.613 61.613 61.588 0.025 RESID 80 (T): CB 71.007 71.007 71.036 -0.029 RESID 80 (T): H 8.533 8.533 8.066 0.467 RESID 81 (N): N 127.035 127.035 124.518 2.517 RESID 81 (N): HA 5.582 5.582 5.399 0.183 RESID 81 (N): C 173.309 173.309 173.921 -0.612 RESID 81 (N): CA 51.878 51.878 51.701 0.177 RESID 81 (N): CB 42.000 42.000 41.704 0.296 RESID 81 (N): H 8.817 8.817 8.903 -0.086 RESID 82 (T): N 118.340 118.340 121.435 -3.095 RESID 82 (T): HA 5.222 5.222 5.044 0.178 RESID 82 (T): C 174.330 174.330 173.012 1.318 RESID 82 (T): CA 60.911 60.911 61.855 -0.944 RESID 82 (T): CB 71.607 71.607 71.047 0.560 RESID 82 (T): H 8.594 8.594 8.641 -0.047 RESID 83 (I): N 122.912 122.912 127.560 -4.648 RESID 83 (I): HA 4.900 4.900 4.709 0.191 RESID 83 (I): C 174.633 174.633 174.231 0.402 RESID 83 (I): CA 60.624 60.624 59.728 0.896 RESID 83 (I): CB 42.031 42.031 39.789 2.241 RESID 83 (I): H 8.867 8.867 9.313 -0.446 RESID 84 (N): N 126.491 126.491 126.211 0.280 RESID 84 (N): HA 5.207 5.207 4.997 0.210 RESID 84 (N): C 173.972 173.972 174.235 -0.263 RESID 84 (N): CA 52.704 52.704 52.336 0.368 RESID 84 (N): CB 40.130 40.130 40.143 -0.013 RESID 84 (N): H 8.782 8.782 9.025 -0.243 RESID 85 (Y): N 120.162 120.162 119.377 0.785 RESID 85 (Y): HA 5.731 5.731 5.449 0.282 RESID 85 (Y): C 172.303 172.303 173.308 -1.005 RESID 85 (Y): CA 55.193 55.193 55.364 -0.171 RESID 85 (Y): CB 42.431 42.431 42.061 0.370 RESID 85 (Y): H 8.895 8.895 9.113 -0.218 RESID 86 (E): N 118.783 118.783 120.622 -1.839 RESID 86 (E): HA 5.003 5.003 5.067 -0.064 RESID 86 (E): C 175.468 175.468 174.623 0.845 RESID 86 (E): CA 53.763 53.763 54.002 -0.239 RESID 86 (E): CB 33.572 33.572 34.725 -1.153 RESID 86 (E): H 9.161 9.161 8.816 0.345 RESID 87 (I): N 119.716 119.716 125.085 -5.369 RESID 87 (I): HA 5.164 5.164 5.192 -0.028 RESID 87 (I): C 174.776 174.776 174.906 -0.130 RESID 87 (I): CA 59.359 59.359 58.322 1.037 RESID 87 (I): CB 37.917 37.917 37.809 0.108 RESID 87 (I): H 8.490 8.490 9.181 -0.691 RESID 88 (V): N 129.762 129.762 128.571 1.191 RESID 88 (V): HA 4.742 4.742 4.800 -0.058 RESID 88 (V): C 176.193 176.193 175.742 0.451 RESID 88 (V): CA 60.898 60.898 61.176 -0.279 RESID 88 (V): CB 35.056 35.056 33.092 1.964 RESID 88 (V): H 9.662 9.662 8.762 0.900 RESID 89 (G): N 114.762 114.762 113.615 1.147 RESID 89 (G): C 173.163 173.163 172.958 0.205 RESID 89 (G): CA 43.544 43.544 42.922 0.622 RESID 89 (G): H 8.925 8.925 9.036 -0.111 RESID 90 (A): N 125.419 125.419 120.923 4.496 RESID 90 (A): HA 4.220 4.220 4.051 0.169 RESID 90 (A): C 178.666 178.666 178.178 0.488 RESID 90 (A): CA 52.315 52.315 52.973 -0.658 RESID 90 (A): CB 18.586 18.586 19.188 -0.602 RESID 90 (A): H 8.218 8.218 8.410 -0.192 RESID 91 (N): N 114.731 114.731 116.328 -1.597 RESID 91 (N): HA 4.171 4.171 4.321 -0.150 RESID 91 (N): C 173.716 173.716 174.399 -0.683 RESID 91 (N): CA 54.306 54.306 54.696 -0.390 RESID 91 (N): CB 36.930 36.930 37.128 -0.198 RESID 91 (N): H 8.834 8.834 8.886 -0.052 RESID 92 (D): N 110.149 110.149 113.018 -2.869 RESID 92 (D): HA 3.812 3.812 4.066 -0.254 RESID 92 (D): C 175.028 175.028 175.000 0.028 RESID 92 (D): CA 55.519 55.519 55.270 0.249 RESID 92 (D): CB 39.173 39.173 39.315 -0.142 RESID 92 (D): H 8.272 8.272 8.071 0.201 RESID 93 (L): N 119.334 119.334 121.578 -2.244 RESID 93 (L): HA 4.171 4.171 4.486 -0.315 RESID 93 (L): C 175.940 175.940 176.152 -0.212 RESID 93 (L): CA 54.728 54.728 55.245 -0.517 RESID 93 (L): CB 42.249 42.249 43.577 -1.327 RESID 93 (L): H 7.043 7.043 7.524 -0.481 RESID 94 (V): N 125.271 125.271 125.751 -0.480 RESID 94 (V): HA 3.713 3.713 4.067 -0.354 RESID 94 (V): C 175.993 175.993 175.644 0.349 RESID 94 (V): CA 64.195 64.195 63.710 0.485 RESID 94 (V): CB 31.253 31.253 31.681 -0.428 RESID 94 (V): H 8.502 8.502 8.453 0.049 RESID 95 (L): N 127.142 127.142 128.177 -1.035 RESID 95 (L): HA 4.159 4.159 4.391 -0.232 RESID 95 (L): C 177.361 177.361 176.645 0.716 RESID 95 (L): CA 55.684 55.684 55.895 -0.211 RESID 95 (L): CB 42.454 42.454 43.277 -0.823 RESID 95 (L): H 9.377 9.377 8.992 0.385 RESID 96 (M): N 112.901 112.901 114.829 -1.928 RESID 96 (M): HA 4.532 4.532 4.756 -0.224 RESID 96 (M): C 173.518 173.518 173.810 -0.292 RESID 96 (M): CA 54.981 54.981 55.028 -0.047 RESID 96 (M): CB 36.740 36.740 36.080 0.660 RESID 96 (M): H 7.480 7.480 7.646 -0.166 RESID 97 (S): N 115.785 115.785 118.146 -2.361 RESID 97 (S): HA 4.844 4.844 5.158 -0.314 RESID 97 (S): C 172.748 172.748 173.104 -0.356 RESID 97 (S): CA 56.707 56.707 56.838 -0.131 RESID 97 (S): CB 64.406 64.406 65.671 -1.265 RESID 97 (S): H 8.326 8.326 8.416 -0.090 RESID 98 (N): N 122.291 122.291 120.964 1.327 RESID 98 (N): HA 4.498 4.498 4.890 -0.392 RESID 98 (N): C 172.093 172.093 172.413 -0.320 RESID 98 (N): CA 52.115 52.115 52.088 0.027 RESID 98 (N): CB 42.543 42.543 41.852 0.691 RESID 98 (N): H 8.071 8.071 8.593 -0.522 RESID 99 (Q): N 117.458 117.458 118.010 -0.552 RESID 99 (Q): HA 5.498 5.498 5.191 0.307 RESID 99 (Q): C 175.264 175.264 174.343 0.921 RESID 99 (Q): CA 54.123 54.123 54.050 0.073 RESID 99 (Q): CB 32.595 32.595 32.617 -0.022 RESID 99 (Q): H 9.254 9.254 8.193 1.061 RESID 100 (V): N 116.230 116.230 117.549 -1.319 RESID 100 (V): HA 4.677 4.677 4.699 -0.022 RESID 100 (V): C 173.634 173.634 174.149 -0.515 RESID 100 (V): CA 59.652 59.652 60.629 -0.977 RESID 100 (V): CB 34.169 34.169 35.244 -1.075 RESID 100 (V): H 8.727 8.727 8.767 -0.040 RESID 101 (Q): N 122.155 122.155 121.285 0.870 RESID 101 (Q): HA 5.372 5.372 5.345 0.027 RESID 101 (Q): C 173.897 173.897 174.406 -0.509 RESID 101 (Q): CA 54.764 54.764 54.237 0.527 RESID 101 (Q): CB 34.185 34.185 32.382 1.803 RESID 101 (Q): H 8.600 8.600 8.306 0.294 RESID 102 (V): N 121.390 121.390 119.879 1.511 RESID 102 (V): HA 4.478 4.478 4.419 0.059 RESID 102 (V): C 172.571 172.571 173.846 -1.275 RESID 102 (V): CA 60.239 60.239 60.900 -0.661 RESID 102 (V): CB 35.081 35.081 35.820 -0.739 RESID 102 (V): H 8.599 8.599 8.394 0.205 RESID 103 (Q): N 124.059 124.059 127.059 -3.000 RESID 103 (Q): HA 5.609 5.609 5.074 0.535 RESID 103 (Q): C 174.976 174.976 174.999 -0.023 RESID 103 (Q): CA 54.219 54.219 54.486 -0.267 RESID 103 (Q): CB 33.577 33.577 30.230 3.347 RESID 103 (Q): H 8.321 8.321 8.527 -0.206 RESID 104 (K): N 123.508 123.508 125.305 -1.797 RESID 104 (K): HA 4.657 4.657 4.705 -0.048 RESID 104 (K): C 174.236 174.236 174.445 -0.209 RESID 104 (K): CA 54.326 54.326 55.157 -0.831 RESID 104 (K): CB 37.702 37.702 35.746 1.956 RESID 104 (K): H 8.919 8.919 8.438 0.481 RESID 105 (V): N 121.315 121.315 122.407 -1.092 RESID 105 (V): HA 5.112 5.112 4.517 0.595 RESID 105 (V): C 175.505 175.505 175.228 0.277 RESID 105 (V): CA 60.630 60.630 60.726 -0.096 RESID 105 (V): CB 33.812 33.812 33.914 -0.102 RESID 105 (V): H 8.260 8.260 8.552 -0.292 RESID 106 (Y): N 126.079 126.079 128.491 -2.412 RESID 106 (Y): HA 4.810 4.810 4.747 0.063 RESID 106 (Y): C 172.305 172.305 175.206 -2.901 RESID 106 (Y): CA 56.004 56.004 55.305 0.699 RESID 106 (Y): CB 41.395 41.395 40.149 1.246 RESID 106 (Y): H 9.063 9.063 9.308 -0.245 RESID 107 (V): N 122.345 122.345 123.082 -0.737 RESID 107 (V): HA 4.317 4.317 3.985 0.332 RESID 107 (V): H 8.061 8.061 8.606 -0.545 RESID 108 (H): N 126.177 126.177 126.117 0.060 RESID 108 (H): HA 4.519 4.519 4.822 -0.303 RESID 108 (H): C 173.558 173.558 173.649 -0.091 RESID 108 (H): CA 55.670 55.670 54.847 0.823 RESID 108 (H): CB 31.110 31.110 31.642 -0.531 RESID 108 (H): H 8.704 8.704 8.334 0.370 RESID 109 (D): N 126.532 126.532 125.987 0.545 RESID 109 (D): HA 4.477 4.477 4.728 -0.251 RESID 109 (D): C 176.580 176.580 176.076 0.504 RESID 109 (D): CA 52.732 52.732 52.722 0.010 RESID 109 (D): CB 41.649 41.649 43.588 -1.939 RESID 109 (D): H 8.189 8.189 8.217 -0.028 RESID 110 (E): N 123.526 123.526 122.085 1.441 RESID 110 (E): HA 3.909 3.909 3.984 -0.075 RESID 110 (E): C 176.637 176.637 177.968 -1.331 RESID 110 (E): CA 57.604 57.604 58.972 -1.368 RESID 110 (E): CB 29.328 29.328 29.904 -0.576 RESID 110 (E): H 8.583 8.583 8.701 -0.118 RESID 111 (N): N 116.052 116.052 116.313 -0.261 RESID 111 (N): HA 4.560 4.560 4.548 0.012 RESID 111 (N): C 174.960 174.960 176.340 -1.380 RESID 111 (N): CA 53.556 53.556 55.246 -1.690 RESID 111 (N): CB 38.658 38.658 38.724 -0.066 RESID 111 (N): H 8.381 8.381 8.662 -0.281 RESID 112 (N): N 118.383 118.383 118.393 -0.010 RESID 112 (N): HA 4.599 4.599 4.832 -0.233 RESID 112 (N): C 175.021 175.021 175.352 -0.331 RESID 112 (N): CA 52.453 52.453 52.137 0.316 RESID 112 (N): CB 38.144 38.144 37.772 0.372 RESID 112 (N): H 7.698 7.698 7.585 0.113 RESID 113 (L): N 123.168 123.168 122.095 1.073 RESID 113 (L): HA 4.059 4.059 4.015 0.044 RESID 113 (L): C 178.231 178.231 177.692 0.539 RESID 113 (L): CA 56.547 56.547 57.918 -1.371 RESID 113 (L): CB 41.602 41.602 42.227 -0.625 RESID 113 (L): H 8.318 8.318 7.235 1.083 RESID 114 (I): N 118.587 118.587 116.711 1.876 RESID 114 (I): HA 3.987 3.987 4.079 -0.092 RESID 114 (I): C 177.277 177.277 177.978 -0.701 RESID 114 (I): CA 61.888 61.888 63.524 -1.636 RESID 114 (I): CB 38.014 38.014 37.955 0.059 RESID 114 (I): H 7.903 7.903 7.922 -0.019 RESID 115 (G): N 110.527 110.527 107.759 2.768 RESID 115 (G): C 175.309 175.309 176.257 -0.948 RESID 115 (G): CA 45.748 45.748 47.127 -1.379 RESID 115 (G): H 8.091 8.091 8.310 -0.219 RESID 116 (S): N 116.817 116.817 116.398 0.419 RESID 116 (S): HA 4.274 4.274 4.232 0.042 RESID 116 (S): C 175.338 175.338 176.293 -0.955 RESID 116 (S): CA 60.457 60.457 61.456 -0.999 RESID 116 (S): CB 63.087 63.087 63.251 -0.164 RESID 116 (S): H 8.274 8.274 8.479 -0.205 RESID 117 (D): N 121.707 121.707 120.699 1.008 RESID 117 (D): HA 4.353 4.353 4.597 -0.244 RESID 117 (D): C 178.565 178.565 178.395 0.170 RESID 117 (D): CA 56.480 56.480 56.838 -0.358 RESID 117 (D): CB 40.113 40.113 40.953 -0.840 RESID 117 (D): H 8.478 8.478 7.829 0.649 RESID 118 (Q): N 120.557 120.557 117.968 2.589 RESID 118 (Q): HA 4.009 4.009 4.166 -0.157 RESID 118 (Q): C 176.125 176.125 178.200 -2.075 RESID 118 (Q): CA 58.435 58.435 58.157 0.278 RESID 118 (Q): CB 28.016 28.016 28.436 -0.420 RESID 118 (Q): H 8.000 8.000 7.642 0.358 RESID 119 (E): N 121.093 121.093 118.631 2.462 RESID 119 (E): HA 3.887 3.887 4.301 -0.414 RESID 119 (E): C 178.526 178.526 178.539 -0.013 RESID 119 (E): CA 59.168 59.168 57.735 1.433 RESID 119 (E): CB 29.598 29.598 29.665 -0.067 RESID 119 (E): H 8.154 8.154 7.830 0.324 RESID 120 (A): N 121.017 121.017 123.024 -2.007 RESID 120 (A): HA 3.588 3.588 3.836 -0.248 RESID 120 (A): C 179.194 179.194 178.868 0.326 RESID 120 (A): CA 54.712 54.712 55.147 -0.434 RESID 120 (A): CB 17.532 17.532 18.315 -0.783 RESID 120 (A): H 8.022 8.022 8.065 -0.043 RESID 121 (A): N 119.511 119.511 119.863 -0.352 RESID 121 (A): HA 3.849 3.849 3.938 -0.089 RESID 121 (A): C 176.545 176.545 179.603 -3.058 RESID 121 (A): CA 54.999 54.999 54.819 0.180 RESID 121 (A): CB 17.817 17.817 18.149 -0.332 RESID 121 (A): H 7.716 7.716 8.109 -0.393 RESID 122 (Q): N 119.148 119.148 118.291 0.857 RESID 122 (Q): HA 3.973 3.973 4.045 -0.072 RESID 122 (Q): CA 58.553 58.553 58.740 -0.187 RESID 122 (Q): CB 27.701 27.701 28.675 -0.974 RESID 122 (Q): H 7.938 7.938 7.806 0.132 RESID 123 (L): N 121.146 121.146 119.976 1.170 RESID 123 (L): HA 3.956 3.956 3.902 0.054 RESID 123 (L): C 179.344 179.344 178.812 0.532 RESID 123 (L): CA 57.763 57.763 57.867 -0.104 RESID 123 (L): CB 41.695 41.695 41.046 0.649 RESID 123 (L): H 7.900 7.900 7.365 0.535 RESID 124 (R): N 117.698 117.698 119.153 -1.455 RESID 124 (R): HA 3.876 3.876 4.210 -0.334 RESID 124 (R): C 179.699 179.699 178.772 0.927 RESID 124 (R): CA 59.587 59.587 59.299 0.288 RESID 124 (R): CB 29.571 29.571 30.219 -0.648 RESID 124 (R): H 8.194 8.194 8.382 -0.188 RESID 125 (S): N 115.296 115.296 114.500 0.796 RESID 125 (S): HA 4.055 4.055 4.224 -0.169 RESID 125 (S): C 179.710 179.710 176.660 3.050 RESID 125 (S): CA 59.360 59.360 61.428 -2.068 RESID 125 (S): CB 62.382 62.382 63.185 -0.803 RESID 125 (S): H 7.784 7.784 8.429 -0.645 RESID 126 (E): N 123.239 123.239 121.934 1.305 RESID 126 (E): HA 3.890 3.890 4.077 -0.187 RESID 126 (E): H 7.961 7.961 7.832 0.129 RESID 127 (M): N 118.440 118.440 117.407 1.033 RESID 127 (M): HA 3.891 3.891 4.188 -0.297 RESID 127 (M): H 8.409 8.409 7.820 0.589 RESID 129 (R): N 118.026 118.026 120.049 -2.023 RESID 129 (R): HA 3.848 3.848 3.991 -0.143 RESID 129 (R): H 7.579 7.579 7.987 -0.408 RESID 130 (D): N 120.072 120.072 120.319 -0.247 RESID 130 (D): HA 4.262 4.262 4.387 -0.125 RESID 130 (D): CA 57.362 57.362 57.625 -0.263 RESID 130 (D): CB 41.111 41.111 40.919 0.192 RESID 130 (D): H 7.946 7.946 7.448 0.498 RESID 131 (L): N 120.408 120.408 120.556 -0.148 RESID 131 (L): HA 3.839 3.839 4.080 -0.241 RESID 131 (L): H 8.212 8.212 8.032 0.180 RESID 132 (I): N 118.499 118.499 118.327 0.172 RESID 132 (I): HA 3.440 3.440 3.613 -0.173 RESID 132 (I): CA 64.309 64.309 64.143 0.166 RESID 132 (I): CB 36.324 36.324 36.617 -0.293 RESID 132 (I): H 8.183 8.183 7.461 0.722 RESID 133 (Q): N 121.151 121.151 119.032 2.119 RESID 133 (Q): HA 3.900 3.900 3.940 -0.040 RESID 133 (Q): CA 59.285 59.285 59.324 -0.039 RESID 133 (Q): CB 27.720 27.720 28.462 -0.742 RESID 133 (Q): H 8.224 8.224 7.764 0.460 RESID 134 (Q): N 118.656 118.656 117.973 0.683 RESID 134 (Q): HA 3.898 3.898 4.148 -0.250 RESID 134 (Q): CA 59.616 59.616 58.252 1.364 RESID 134 (Q): CB 29.344 29.344 28.676 0.668 RESID 134 (Q): H 8.377 8.377 8.140 0.237 RESID 135 (L): N 120.442 120.442 121.661 -1.219 RESID 135 (L): HA 3.623 3.623 4.049 -0.426 RESID 135 (L): C 178.231 178.231 178.406 -0.175 RESID 135 (L): CA 58.204 58.204 57.485 0.719 RESID 135 (L): CB 41.891 41.891 41.979 -0.088 RESID 135 (L): H 8.327 8.327 8.498 -0.171 RESID 136 (S): N 113.641 113.641 115.051 -1.410 RESID 136 (S): HA 3.840 3.840 3.938 -0.098 RESID 136 (S): CA 62.681 62.681 61.767 0.914 RESID 136 (S): CB 62.853 62.853 63.032 -0.179 RESID 136 (S): H 8.411 8.411 8.322 0.089 RESID 137 (M): N 118.314 118.314 120.002 -1.688 RESID 137 (M): HA 3.962 3.962 4.088 -0.126 RESID 137 (M): C 179.626 179.626 177.826 1.800 RESID 137 (M): CA 58.585 58.585 58.702 -0.117 RESID 137 (M): CB 32.167 32.167 32.605 -0.438 RESID 137 (M): H 8.069 8.069 7.605 0.464 RESID 138 (R): N 118.991 118.991 117.296 1.695 RESID 138 (R): HA 3.946 3.946 4.149 -0.203 RESID 138 (R): C 179.878 179.878 179.044 0.834 RESID 138 (R): CA 58.280 58.280 58.074 0.206 RESID 138 (R): CB 28.946 28.946 29.249 -0.303 RESID 138 (R): H 7.798 7.798 7.711 0.087 RESID 139 (L): N 118.356 118.356 120.398 -2.042 RESID 139 (L): HA 3.910 3.910 3.913 -0.003 RESID 139 (L): C 178.953 178.953 178.967 -0.014 RESID 139 (L): CA 56.982 56.982 57.855 -0.873 RESID 139 (L): CB 41.620 41.620 41.097 0.523 RESID 139 (L): H 7.844 7.844 7.606 0.238 RESID 140 (Q): N 118.057 118.057 117.470 0.587 RESID 140 (Q): HA 3.336 3.336 4.075 -0.739 RESID 140 (Q): C 175.613 175.613 176.581 -0.968 RESID 140 (Q): CA 58.180 58.180 58.286 -0.106 RESID 140 (Q): CB 28.471 28.471 28.592 -0.121 RESID 140 (Q): H 7.957 7.957 7.991 -0.034 RESID 141 (A): N 116.954 116.954 121.124 -4.170 RESID 141 (A): HA 4.142 4.142 4.470 -0.328 RESID 141 (A): C 177.784 177.784 176.983 0.801 RESID 141 (A): CA 51.959 51.959 51.386 0.573 RESID 141 (A): CB 19.007 19.007 19.381 -0.374 RESID 141 (A): H 6.866 6.866 7.376 -0.510 RESID 142 (L): N 117.770 117.770 121.300 -3.530 RESID 142 (L): HA 4.513 4.513 4.659 -0.146 RESID 142 (L): C 176.673 176.673 176.217 0.456 RESID 142 (L): CA 54.505 54.505 53.849 0.656 RESID 142 (L): CB 43.211 43.211 43.400 -0.189 RESID 142 (L): H 6.987 6.987 7.628 -0.641 RESID 143 (T): N 109.535 109.535 113.045 -3.510 RESID 143 (T): HA 4.781 4.781 4.811 -0.030 RESID 143 (T): C 173.488 173.488 173.825 -0.337 RESID 143 (T): CA 57.731 57.731 58.289 -0.559 RESID 143 (T): CB 69.561 69.561 69.805 -0.244 RESID 143 (T): H 7.460 7.460 8.058 -0.598 RESID 144 (P): HA 3.980 3.980 4.007 -0.027 RESID 144 (P): CA 65.546 65.546 65.512 0.034 RESID 144 (P): CB 31.597 31.597 31.477 0.120 RESID 145 (A): N 117.211 117.211 120.553 -3.342 RESID 145 (A): HA 4.056 4.056 4.003 0.053 RESID 145 (A): CA 55.023 55.023 55.411 -0.388 RESID 145 (A): CB 18.087 18.087 18.247 -0.160 RESID 145 (A): H 7.993 7.993 8.350 -0.357 RESID 146 (Q): N 118.478 118.478 118.323 0.155 RESID 146 (Q): HA 3.963 3.963 4.310 -0.347 RESID 146 (Q): C 179.928 179.928 178.939 0.989 RESID 146 (Q): CA 58.349 58.349 58.825 -0.476 RESID 146 (Q): CB 28.591 28.591 28.530 0.061 RESID 146 (Q): H 7.718 7.718 7.623 0.095 RESID 147 (L): N 121.575 121.575 119.811 1.764 RESID 147 (L): HA 3.808 3.808 3.994 -0.186 RESID 147 (L): C 178.060 178.060 178.873 -0.813 RESID 147 (L): CA 57.753 57.753 57.457 0.296 RESID 147 (L): CB 40.179 40.179 41.423 -1.244 RESID 147 (L): H 7.731 7.731 7.828 -0.097 RESID 148 (D): N 120.271 120.271 119.840 0.431 RESID 148 (D): HA 4.438 4.438 4.461 -0.023 RESID 148 (D): C 179.343 179.343 178.320 1.023 RESID 148 (D): CA 57.107 57.107 58.209 -1.101 RESID 148 (D): CB 40.248 40.248 41.230 -0.982 RESID 148 (D): H 8.679 8.679 8.451 0.228 RESID 149 (E): N 120.247 120.247 119.407 0.840 RESID 149 (E): HA 4.112 4.112 3.950 0.162 RESID 149 (E): C 178.408 178.408 178.806 -0.398 RESID 149 (E): CA 58.770 58.770 59.395 -0.625 RESID 149 (E): CB 28.795 28.795 29.195 -0.400 RESID 149 (E): H 7.736 7.736 8.664 -0.928 RESID 150 (A): N 121.954 121.954 121.973 -0.019 RESID 150 (A): HA 4.140 4.140 3.987 0.153 RESID 150 (A): C 180.839 180.839 179.793 1.046 RESID 150 (A): CA 54.787 54.787 55.089 -0.302 RESID 150 (A): CB 17.769 17.769 18.402 -0.633 RESID 150 (A): H 7.992 7.992 7.792 0.200 RESID 151 (Q): N 121.355 121.355 119.647 1.708 RESID 151 (Q): HA 3.823 3.823 4.040 -0.217 RESID 151 (Q): C 177.510 177.510 177.971 -0.461 RESID 151 (Q): CA 59.430 59.430 58.593 0.837 RESID 151 (Q): CB 27.940 27.940 28.378 -0.438 RESID 151 (Q): H 8.782 8.782 7.963 0.819 RESID 152 (R): N 119.576 119.576 120.788 -1.212 RESID 152 (R): HA 4.020 4.020 4.250 -0.230 RESID 152 (R): C 180.673 180.673 178.949 1.724 RESID 152 (R): CA 59.722 59.722 59.471 0.251 RESID 152 (R): CB 30.129 30.129 30.234 -0.105 RESID 152 (R): H 8.014 8.014 8.390 -0.376 RESID 153 (Q): N 118.474 118.474 117.402 1.072 RESID 153 (Q): HA 4.013 4.013 4.086 -0.073 RESID 153 (Q): C 178.810 178.810 178.092 0.718 RESID 153 (Q): CA 58.647 58.647 58.611 0.036 RESID 153 (Q): CB 27.841 27.841 28.120 -0.279 RESID 153 (Q): H 8.281 8.281 8.484 -0.203 RESID 154 (A): N 123.366 123.366 123.132 0.234 RESID 154 (A): HA 4.148 4.148 4.105 0.043 RESID 154 (A): C 181.219 181.219 179.750 1.469 RESID 154 (A): CA 54.938 54.938 54.760 0.178 RESID 154 (A): CB 18.474 18.474 17.965 0.509 RESID 154 (A): H 8.379 8.379 7.591 0.788 RESID 155 (E): N 119.814 119.814 119.528 0.286 RESID 155 (E): HA 3.852 3.852 3.922 -0.070 RESID 155 (E): C 181.624 181.624 179.090 2.534 RESID 155 (E): CA 59.224 59.224 59.483 -0.259 RESID 155 (E): CB 29.183 29.183 29.597 -0.414 RESID 155 (E): H 8.593 8.593 8.331 0.262 RESID 156 (A): N 121.979 121.979 121.705 0.274 RESID 156 (A): HA 4.066 4.066 4.109 -0.043 RESID 156 (A): C 180.926 180.926 179.280 1.646 RESID 156 (A): CA 54.703 54.703 55.076 -0.373 RESID 156 (A): CB 17.610 17.610 18.332 -0.722 RESID 156 (A): H 7.786 7.786 8.109 -0.323 RESID 157 (K): N 119.944 119.944 119.287 0.657 RESID 157 (K): HA 4.010 4.010 3.982 0.028 RESID 157 (K): C 178.564 178.564 178.300 0.264 RESID 157 (K): CA 58.684 58.684 59.252 -0.568 RESID 157 (K): CB 31.471 31.471 32.496 -1.025 RESID 157 (K): H 7.907 7.907 8.068 -0.161 RESID 158 (A): N 121.041 121.041 121.426 -0.385 RESID 158 (A): HA 4.091 4.091 4.068 0.023 RESID 158 (A): CA 54.712 54.712 55.311 -0.599 RESID 158 (A): CB 17.795 17.795 18.098 -0.303 RESID 158 (A): H 7.849 7.849 8.272 -0.423 RESID 159 (K): N 118.733 118.733 119.182 -0.449 RESID 159 (K): HA 4.006 4.006 4.105 -0.099 RESID 159 (K): CA 58.720 58.720 58.806 -0.086 RESID 159 (K): CB 32.568 32.568 32.453 0.115 RESID 159 (K): H 7.886 7.886 7.530 0.356 RESID 160 (A): N 121.395 121.395 122.733 -1.338 RESID 160 (A): HA 4.103 4.103 4.074 0.029 RESID 160 (A): CA 54.342 54.342 55.091 -0.749 RESID 160 (A): CB 17.929 17.929 18.232 -0.303 RESID 160 (A): H 7.723 7.723 8.219 -0.496 RESID 161 (E): N 118.001 118.001 117.336 0.665 RESID 161 (E): HA 3.996 3.996 4.038 -0.042 RESID 161 (E): CA 58.087 58.087 59.079 -0.992 RESID 161 (E): CB 29.453 29.453 29.213 0.240 RESID 161 (E): H 8.066 8.066 8.399 -0.334 RESID 162 (A): N 121.483 121.483 121.152 0.331 RESID 162 (A): HA 4.103 4.103 4.227 -0.124 RESID 162 (A): C 180.513 180.513 180.017 0.496 RESID 162 (A): CA 53.743 53.743 54.435 -0.692 RESID 162 (A): CB 18.250 18.250 19.053 -0.803 RESID 162 (A): H 7.719 7.719 7.401 0.318 RESID 163 (E): N 117.589 117.589 118.618 -1.029 RESID 163 (E): HA 4.027 4.027 4.041 -0.014 RESID 163 (E): C 174.054 174.054 177.691 -3.637 RESID 163 (E): CA 57.185 57.185 58.370 -1.185 RESID 163 (E): CB 29.586 29.586 29.500 0.086 RESID 163 (E): H 7.889 7.889 8.283 -0.394 RESID 164 (A): N 121.791 121.791 121.250 0.541 RESID 164 (A): HA 4.162 4.162 4.208 -0.046 RESID 164 (A): C 176.384 176.384 177.895 -1.511 RESID 164 (A): CA 52.656 52.656 53.133 -0.477 RESID 164 (A): CB 18.655 18.655 19.238 -0.583 RESID 164 (A): H 7.586 7.586 7.854 -0.268 RESID 165 (L): N 119.834 119.834 119.881 -0.047 RESID 165 (L): HA 4.221 4.221 4.403 -0.182 RESID 165 (L): C 179.010 179.010 177.147 1.863 RESID 165 (L): CA 54.951 54.951 54.676 0.275 RESID 165 (L): CB 41.906 41.906 42.903 -0.997 RESID 165 (L): H 7.675 7.675 7.560 0.115 N HA C CA CB H RESID 3 (S): -1.783 -0.135 ----- 1.290 -0.800 -0.177 RESID 4 (G): 1.988 ----- 0.744 0.385 ----- 0.095 RESID 5 (F): -0.605 -0.320 -0.085 0.777 -1.458 -0.262 RESID 6 (Q): 0.870 -0.498 -0.004 0.162 -0.199 -0.466 RESID 7 (L): 4.069 -0.165 0.238 0.114 -0.418 -0.213 RESID 8 (R): -0.345 -0.330 -1.100 1.352 -0.638 -0.004 RESID 9 (G): 0.817 ----- -0.078 -0.673 ----- -0.206 RESID 10 (L): -1.217 -0.571 1.059 0.893 -0.940 0.244 RESID 11 (G): 1.931 ----- -0.058 0.175 ----- -0.081 RESID 12 (D): -2.930 -0.252 0.691 0.025 1.390 -0.247 RESID 13 (A): -2.688 -0.397 1.428 -0.347 -2.400 0.381 RESID 14 (Q): -2.851 -0.526 0.843 0.246 -1.050 -0.051 RESID 15 (F): -0.133 -0.170 -1.124 0.074 -0.058 -0.366 RESID 16 (A): -0.582 0.019 0.646 -0.654 0.418 -0.190 RESID 17 (L): -0.494 -0.320 -1.327 0.320 2.241 -0.272 RESID 18 (K): -1.042 0.082 1.149 -1.167 0.042 0.157 RESID 19 (E): -0.204 -0.112 -0.268 -0.342 -0.480 0.077 RESID 20 (I): -3.607 -0.527 -2.078 -0.096 -0.802 0.459 RESID 21 (D): -3.753 -0.380 0.965 -0.114 0.187 -0.828 RESID 22 (V): -2.010 -0.060 -0.770 0.668 0.912 -0.723 RESID 23 (S): -0.272 -0.224 1.841 -0.015 -0.613 -0.018 RESID 24 (A): ----- -0.326 ----- 0.253 1.715 0.354 RESID 25 (R): -0.249 -0.175 ----- ----- ----- -0.643 RESID 27 (A): ----- -0.378 ----- 0.371 0.832 -0.523 RESID 28 (Y): -0.278 -1.019 ----- 1.076 -2.248 0.557 RESID 29 (G): 12.763 ----- ----- -3.906 ----- -0.675 RESID 30 (P): ----- -0.462 ----- 1.073 -0.066 ----- RESID 31 (T): 0.102 -0.905 ----- 2.059 -1.647 -0.513 RESID 32 (V): ----- -0.604 ----- 1.391 -0.421 ----- RESID 33 (R): -1.001 ----- ----- ----- ----- -0.848 RESID 35 (L): -0.006 -0.019 ----- -0.442 0.023 0.872 RESID 36 (K): 0.516 -0.167 -1.384 1.204 0.281 0.745 RESID 37 (E): -2.355 -0.122 -0.142 0.049 0.546 0.008 RESID 38 (T): -1.214 -0.039 0.322 0.782 -0.117 -0.102 RESID 39 (L): 2.437 -0.209 0.822 0.441 -1.019 0.089 RESID 40 (E): -0.058 0.063 -1.896 ----- ----- -0.094 RESID 41 (N): 1.058 -0.189 0.608 0.145 -0.661 -0.047 RESID 42 (S): -0.144 -0.032 -0.786 0.973 0.452 0.033 RESID 43 (G): -2.742 ----- 0.470 -0.133 ----- 0.032 RESID 44 (V): 2.781 -0.542 0.114 0.281 -1.892 0.023 RESID 45 (K): -1.057 -0.658 0.642 0.452 -1.569 -0.758 RESID 46 (V): 1.138 0.153 0.329 -0.619 -2.472 -0.056 RESID 47 (T): 1.182 -0.102 -1.554 -0.663 -1.325 0.123 RESID 48 (S): 4.604 -0.453 ----- -0.052 -1.225 -0.039 RESID 49 (N): -1.020 -0.278 ----- 0.417 -1.022 0.289 RESID 50 (A): 0.384 -0.452 -0.970 0.642 -0.643 -0.755 RESID 51 (P): ----- -0.073 ----- -0.895 -0.768 ----- RESID 52 (Y): -3.312 0.193 -0.390 -0.779 -0.583 -1.096 RESID 53 (H): -2.401 -0.264 -0.784 -1.357 -2.967 -0.299 RESID 54 (L): 0.593 -0.127 -0.879 1.468 -0.554 0.182 RESID 55 (V): 3.619 -0.632 1.474 0.509 0.655 0.408 RESID 56 (L): -2.007 -0.258 -1.749 -0.876 -1.601 -0.006 RESID 57 (V): 0.884 -0.288 0.308 -0.371 0.252 -0.406 RESID 58 (R): 2.041 -0.416 -0.530 1.921 -1.639 -0.159 RESID 59 (E): 4.464 -0.753 -0.221 -0.155 0.146 -0.301 RESID 60 (D): 0.988 0.226 -0.327 -0.445 1.376 -0.220 RESID 61 (N): 1.673 0.513 ----- -0.036 1.906 -0.003 RESID 62 (Q): -2.519 0.882 -0.038 ----- ----- 0.295 RESID 63 (Q): -0.606 0.752 -1.199 -0.637 1.345 0.036 RESID 64 (R): -1.631 0.090 -0.266 ----- ----- 0.102 RESID 65 (T): 2.251 -0.222 -0.399 0.308 -0.318 0.449 RESID 66 (V): 3.699 -0.151 -0.735 -0.108 0.674 -0.295 RESID 67 (S): 2.410 0.147 0.462 -1.500 0.694 -0.149 RESID 68 (Y): 2.326 -0.176 1.970 0.233 -1.756 0.009 RESID 69 (T): -0.580 -0.120 0.336 2.255 -1.847 0.435 RESID 70 (G): -0.749 ----- -1.181 -1.146 ----- -0.609 RESID 71 (S): -1.085 -0.098 0.531 -0.866 0.054 0.091 RESID 72 (A): 1.520 -0.583 1.448 1.270 -1.952 0.527 RESID 73 (R): -1.062 -0.311 0.001 -0.086 -0.268 -0.678 RESID 74 (G): 1.346 ----- 0.021 ----- ----- 0.016 RESID 75 (A): -3.216 -0.308 ----- 0.522 -0.257 -0.250 RESID 76 (E): -2.272 0.419 -1.195 ----- ----- -0.420 RESID 77 (F): 2.599 0.520 -1.002 -2.112 2.182 0.966 RESID 78 (E): 1.382 0.055 1.072 -0.917 -0.079 0.167 RESID 79 (L): 5.947 0.243 -0.344 1.031 -0.455 0.620 RESID 80 (T): -1.078 0.164 1.059 0.025 -0.029 0.467 RESID 81 (N): 2.517 0.183 -0.612 0.177 0.296 -0.086 RESID 82 (T): -3.095 0.178 1.318 -0.944 0.560 -0.047 RESID 83 (I): -4.648 0.191 0.402 0.896 2.241 -0.446 RESID 84 (N): 0.280 0.210 -0.263 0.368 -0.013 -0.243 RESID 85 (Y): 0.785 0.282 -1.005 -0.171 0.370 -0.218 RESID 86 (E): -1.839 -0.064 0.845 -0.239 -1.153 0.345 RESID 87 (I): -5.369 -0.028 -0.130 1.037 0.108 -0.691 RESID 88 (V): 1.191 -0.058 0.451 -0.279 1.964 0.900 RESID 89 (G): 1.147 ----- 0.205 0.622 ----- -0.111 RESID 90 (A): 4.496 0.169 0.488 -0.658 -0.602 -0.192 RESID 91 (N): -1.597 -0.150 -0.683 -0.390 -0.198 -0.052 RESID 92 (D): -2.869 -0.254 0.028 0.249 -0.142 0.201 RESID 93 (L): -2.244 -0.315 -0.212 -0.517 -1.327 -0.481 RESID 94 (V): -0.480 -0.354 0.349 0.485 -0.428 0.049 RESID 95 (L): -1.035 -0.232 0.716 -0.211 -0.823 0.385 RESID 96 (M): -1.928 -0.224 -0.292 -0.047 0.660 -0.166 RESID 97 (S): -2.361 -0.314 -0.356 -0.131 -1.265 -0.090 RESID 98 (N): 1.327 -0.392 -0.320 0.027 0.691 -0.522 RESID 99 (Q): -0.552 0.307 0.921 0.073 -0.022 1.061 RESID 100 (V): -1.319 -0.022 -0.515 -0.977 -1.075 -0.040 RESID 101 (Q): 0.870 0.027 -0.509 0.527 1.803 0.294 RESID 102 (V): 1.511 0.059 -1.275 -0.661 -0.739 0.205 RESID 103 (Q): -3.000 0.535 -0.023 -0.267 3.347 -0.206 RESID 104 (K): -1.797 -0.048 -0.209 -0.831 1.956 0.481 RESID 105 (V): -1.092 0.595 0.277 -0.096 -0.102 -0.292 RESID 106 (Y): -2.412 0.063 -2.901 0.699 1.246 -0.245 RESID 107 (V): -0.737 0.332 ----- ----- ----- -0.545 RESID 108 (H): 0.060 -0.303 -0.091 0.823 -0.531 0.370 RESID 109 (D): 0.545 -0.251 0.504 0.010 -1.939 -0.028 RESID 110 (E): 1.441 -0.075 -1.331 -1.368 -0.576 -0.118 RESID 111 (N): -0.261 0.012 -1.380 -1.690 -0.066 -0.281 RESID 112 (N): -0.010 -0.233 -0.331 0.316 0.372 0.113 RESID 113 (L): 1.073 0.044 0.539 -1.371 -0.625 1.083 RESID 114 (I): 1.876 -0.092 -0.701 -1.636 0.059 -0.019 RESID 115 (G): 2.768 ----- -0.948 -1.379 ----- -0.219 RESID 116 (S): 0.419 0.042 -0.955 -0.999 -0.164 -0.205 RESID 117 (D): 1.008 -0.244 0.170 -0.358 -0.840 0.649 RESID 118 (Q): 2.589 -0.157 -2.075 0.278 -0.420 0.358 RESID 119 (E): 2.462 -0.414 -0.013 1.433 -0.067 0.324 RESID 120 (A): -2.007 -0.248 0.326 -0.434 -0.783 -0.043 RESID 121 (A): -0.352 -0.089 -3.058 0.180 -0.332 -0.393 RESID 122 (Q): 0.857 -0.072 ----- -0.187 -0.974 0.132 RESID 123 (L): 1.170 0.054 0.532 -0.104 0.649 0.535 RESID 124 (R): -1.455 -0.334 0.927 0.288 -0.648 -0.188 RESID 125 (S): 0.796 -0.169 3.050 -2.068 -0.803 -0.645 RESID 126 (E): 1.305 -0.187 ----- ----- ----- 0.129 RESID 127 (M): 1.033 -0.297 ----- ----- ----- 0.589 RESID 129 (R): -2.023 -0.143 ----- ----- ----- -0.408 RESID 130 (D): -0.247 -0.125 ----- -0.263 0.192 0.498 RESID 131 (L): -0.148 -0.241 ----- ----- ----- 0.180 RESID 132 (I): 0.172 -0.173 ----- 0.166 -0.293 0.722 RESID 133 (Q): 2.119 -0.040 ----- -0.039 -0.742 0.460 RESID 134 (Q): 0.683 -0.250 ----- 1.364 0.668 0.237 RESID 135 (L): -1.219 -0.426 -0.175 0.719 -0.088 -0.171 RESID 136 (S): -1.410 -0.098 ----- 0.914 -0.179 0.089 RESID 137 (M): -1.688 -0.126 1.800 -0.117 -0.438 0.464 RESID 138 (R): 1.695 -0.203 0.834 0.206 -0.303 0.087 RESID 139 (L): -2.042 -0.003 -0.014 -0.873 0.523 0.238 RESID 140 (Q): 0.587 -0.739 -0.968 -0.106 -0.121 -0.034 RESID 141 (A): -4.170 -0.328 0.801 0.573 -0.374 -0.510 RESID 142 (L): -3.530 -0.146 0.456 0.656 -0.189 -0.641 RESID 143 (T): -3.510 -0.030 -0.337 -0.559 -0.244 -0.598 RESID 144 (P): ----- -0.027 ----- 0.034 0.120 ----- RESID 145 (A): -3.342 0.053 ----- -0.388 -0.160 -0.357 RESID 146 (Q): 0.155 -0.347 0.989 -0.476 0.061 0.095 RESID 147 (L): 1.764 -0.186 -0.813 0.296 -1.244 -0.097 RESID 148 (D): 0.431 -0.023 1.023 -1.101 -0.982 0.228 RESID 149 (E): 0.840 0.162 -0.398 -0.625 -0.400 -0.928 RESID 150 (A): -0.019 0.153 1.046 -0.302 -0.633 0.200 RESID 151 (Q): 1.708 -0.217 -0.461 0.837 -0.438 0.819 RESID 152 (R): -1.212 -0.230 1.724 0.251 -0.105 -0.376 RESID 153 (Q): 1.072 -0.073 0.718 0.036 -0.279 -0.203 RESID 154 (A): 0.234 0.043 1.469 0.178 0.509 0.788 RESID 155 (E): 0.286 -0.070 2.534 -0.259 -0.414 0.262 RESID 156 (A): 0.274 -0.043 1.646 -0.373 -0.722 -0.323 RESID 157 (K): 0.657 0.028 0.264 -0.568 -1.025 -0.161 RESID 158 (A): -0.385 0.023 ----- -0.599 -0.303 -0.423 RESID 159 (K): -0.449 -0.099 ----- -0.086 0.115 0.356 RESID 160 (A): -1.338 0.029 ----- -0.749 -0.303 -0.496 RESID 161 (E): 0.665 -0.042 ----- -0.992 0.240 -0.334 RESID 162 (A): 0.331 -0.124 0.496 -0.692 -0.803 0.318 RESID 163 (E): -1.029 -0.014 -3.637 -1.185 0.086 -0.394 RESID 164 (A): 0.541 -0.046 -1.511 -0.477 -0.583 -0.268 RESID 165 (L): -0.047 -0.182 1.863 0.275 -0.997 0.115 DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 154 Average Difference: 0.034 +/- 2.221 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 169 Average Difference: 0.122 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 127 Average Difference: 0.016 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 149 Average Difference: 0.054 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 141 Average Difference: 0.234 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 156 Average Difference: 0.025 +/- 0.418 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.508 -0.198 RESID 2 (T): CA 61.706 61.706 61.984 -0.278 RESID 2 (T): CB 69.609 69.609 69.630 -0.021 RESID 3 (S): N 118.064 118.064 121.576 -3.512 RESID 3 (S): HA 4.359 4.359 4.834 -0.475 RESID 3 (S): CA 58.304 58.304 58.309 -0.005 RESID 3 (S): CB 63.690 63.690 64.343 -0.653 RESID 3 (S): H 8.353 8.353 8.477 -0.124 RESID 4 (G): N 110.234 110.234 113.213 -2.979 RESID 4 (G): C 173.807 173.807 173.478 0.329 RESID 4 (G): CA 45.102 45.102 45.394 -0.292 RESID 4 (G): H 8.297 8.297 8.507 -0.210 RESID 5 (F): N 119.802 119.802 119.847 -0.045 RESID 5 (F): HA 4.455 4.455 4.959 -0.504 RESID 5 (F): C 175.572 175.572 174.431 1.141 RESID 5 (F): CA 57.673 57.673 56.680 0.993 RESID 5 (F): CB 39.368 39.368 40.269 -0.901 RESID 5 (F): H 8.001 8.001 7.753 0.248 RESID 6 (Q): N 121.797 121.797 121.698 0.099 RESID 6 (Q): HA 4.152 4.152 4.932 -0.780 RESID 6 (Q): C 175.394 175.394 174.210 1.184 RESID 6 (Q): CA 55.373 55.373 54.310 1.063 RESID 6 (Q): CB 29.344 29.344 32.336 -2.992 RESID 6 (Q): H 8.126 8.126 9.204 -1.078 RESID 7 (L): N 123.090 123.090 118.029 5.061 RESID 7 (L): HA 4.173 4.173 4.573 -0.400 RESID 7 (L): C 177.178 177.178 176.227 0.951 RESID 7 (L): CA 54.949 54.949 54.658 0.291 RESID 7 (L): CB 42.091 42.091 42.630 -0.539 RESID 7 (L): H 8.069 8.069 8.184 -0.115 RESID 8 (R): N 121.287 121.287 121.224 0.063 RESID 8 (R): HA 4.212 4.212 4.541 -0.329 RESID 8 (R): C 176.619 176.619 175.687 0.932 RESID 8 (R): CA 55.897 55.897 55.317 0.580 RESID 8 (R): CB 30.661 30.661 30.123 0.538 RESID 8 (R): H 8.186 8.186 8.670 -0.484 RESID 9 (G): N 109.515 109.515 111.797 -2.282 RESID 9 (G): C 174.132 174.132 172.785 1.347 RESID 9 (G): CA 45.028 45.028 44.353 0.675 RESID 9 (G): H 8.300 8.300 8.431 -0.131 RESID 10 (L): N 121.183 121.183 123.618 -2.435 RESID 10 (L): HA 4.198 4.198 4.430 -0.232 RESID 10 (L): C 178.097 178.097 177.896 0.201 RESID 10 (L): CA 55.038 55.038 55.124 -0.086 RESID 10 (L): CB 42.136 42.136 41.633 0.503 RESID 10 (L): H 8.073 8.073 8.538 -0.465 RESID 11 (G): N 108.847 108.847 115.511 -6.664 RESID 11 (G): C 174.052 174.052 173.322 0.730 RESID 11 (G): CA 45.232 45.232 44.591 0.641 RESID 11 (G): H 8.336 8.336 8.715 -0.379 RESID 12 (D): N 120.222 120.222 121.308 -1.086 RESID 12 (D): HA 4.468 4.468 4.575 -0.107 RESID 12 (D): C 176.006 176.006 175.512 0.494 RESID 12 (D): CA 54.242 54.242 54.300 -0.058 RESID 12 (D): CB 41.060 41.060 40.307 0.753 RESID 12 (D): H 8.022 8.022 7.691 0.331 RESID 13 (A): N 123.447 123.447 126.880 -3.433 RESID 13 (A): HA 4.162 4.162 4.368 -0.206 RESID 13 (A): C 177.090 177.090 175.011 2.079 RESID 13 (A): CA 52.277 52.277 51.479 0.798 RESID 13 (A): CB 19.080 19.080 21.085 -2.005 RESID 13 (A): H 7.995 7.995 7.836 0.159 RESID 14 (Q): N 118.303 118.303 119.128 -0.825 RESID 14 (Q): HA 4.168 4.168 4.481 -0.313 RESID 14 (Q): C 175.612 175.612 174.593 1.019 RESID 14 (Q): CA 55.507 55.507 55.373 0.134 RESID 14 (Q): CB 29.694 29.694 28.990 0.704 RESID 14 (Q): H 8.059 8.059 8.068 -0.009 RESID 15 (F): N 120.772 120.772 122.480 -1.708 RESID 15 (F): HA 4.478 4.478 4.777 -0.299 RESID 15 (F): C 175.191 175.191 176.108 -0.917 RESID 15 (F): CA 57.533 57.533 56.769 0.764 RESID 15 (F): CB 39.711 39.711 39.942 -0.231 RESID 15 (F): H 8.393 8.393 8.589 -0.196 RESID 16 (A): N 124.369 124.369 124.647 -0.278 RESID 16 (A): HA 4.280 4.280 4.190 0.090 RESID 16 (A): C 178.344 178.344 177.099 1.245 RESID 16 (A): CA 52.709 52.709 53.437 -0.728 RESID 16 (A): CB 19.694 19.694 18.948 0.746 RESID 16 (A): H 8.360 8.360 8.632 -0.272 RESID 17 (L): N 118.975 118.975 118.915 0.060 RESID 17 (L): HA 4.152 4.152 4.445 -0.293 RESID 17 (L): C 175.721 175.721 177.290 -1.569 RESID 17 (L): CA 54.861 54.861 54.850 0.011 RESID 17 (L): CB 42.144 42.144 41.580 0.564 RESID 17 (L): H 8.024 8.024 8.144 -0.120 RESID 18 (K): N 119.377 119.377 119.753 -0.376 RESID 18 (K): HA 4.270 4.270 4.430 -0.160 RESID 18 (K): C 176.878 176.878 175.505 1.373 RESID 18 (K): CA 56.104 56.104 56.181 -0.077 RESID 18 (K): CB 33.190 33.190 33.812 -0.622 RESID 18 (K): H 8.336 8.336 8.633 -0.297 RESID 19 (E): N 116.692 116.692 118.212 -1.520 RESID 19 (E): HA 5.536 5.536 5.570 -0.034 RESID 19 (E): C 174.309 174.309 174.324 -0.015 RESID 19 (E): CA 54.139 54.139 54.768 -0.629 RESID 19 (E): CB 33.104 33.104 33.387 -0.283 RESID 19 (E): H 7.583 7.583 7.554 0.029 RESID 20 (I): N 118.582 118.582 122.412 -3.830 RESID 20 (I): HA 4.134 4.134 4.580 -0.446 RESID 20 (I): C 170.838 170.838 173.020 -2.182 RESID 20 (I): CA 59.802 59.802 59.852 -0.050 RESID 20 (I): CB 41.892 41.892 42.684 -0.792 RESID 20 (I): H 8.576 8.576 8.348 0.228 RESID 21 (D): N 124.133 124.133 127.810 -3.677 RESID 21 (D): HA 4.911 4.911 5.586 -0.675 RESID 21 (D): C 175.743 175.743 174.856 0.887 RESID 21 (D): CA 52.395 52.395 53.116 -0.721 RESID 21 (D): CB 42.369 42.369 43.442 -1.073 RESID 21 (D): H 7.474 7.474 8.151 -0.677 RESID 22 (V): N 124.603 124.603 125.874 -1.271 RESID 22 (V): HA 4.875 4.875 4.448 0.427 RESID 22 (V): C 173.856 173.856 174.699 -0.843 RESID 22 (V): CA 61.099 61.099 61.490 -0.392 RESID 22 (V): CB 33.753 33.753 34.067 -0.314 RESID 22 (V): H 7.617 7.617 8.278 -0.661 RESID 23 (S): N 120.815 120.815 122.881 -2.066 RESID 23 (S): HA 4.492 4.492 4.727 -0.235 RESID 23 (S): C 173.878 173.878 172.740 1.138 RESID 23 (S): CA 56.950 56.950 57.509 -0.559 RESID 23 (S): CB 65.420 65.420 65.412 0.008 RESID 23 (S): H 8.836 8.836 8.364 0.472 RESID 24 (A): HA 4.772 4.772 4.700 0.072 RESID 24 (A): CA 51.198 51.198 51.250 -0.052 RESID 24 (A): CB 22.581 22.581 20.468 2.114 RESID 24 (A): H 8.473 8.473 8.513 -0.040 RESID 25 (R): N 119.634 119.634 121.398 -1.764 RESID 25 (R): HA 4.233 4.233 4.610 -0.377 RESID 25 (R): H 8.114 8.114 8.418 -0.304 RESID 27 (A): HA 4.216 4.216 4.670 -0.454 RESID 27 (A): CA 52.094 52.094 52.096 -0.002 RESID 27 (A): CB 19.777 19.777 21.282 -1.505 RESID 27 (A): H 7.639 7.639 8.034 -0.395 RESID 28 (Y): N 120.159 120.159 114.855 5.304 RESID 28 (Y): HA 4.565 4.565 4.722 -0.157 RESID 28 (Y): CA 56.894 56.894 57.831 -0.937 RESID 28 (Y): CB 37.977 37.977 39.811 -1.834 RESID 28 (Y): H 8.322 8.322 7.938 0.384 RESID 29 (G): N 121.412 121.412 108.445 12.967 RESID 29 (G): CA 38.585 38.585 45.196 -6.611 RESID 29 (G): H 7.987 7.987 8.697 -0.710 RESID 30 (P): HA 4.130 4.130 4.276 -0.146 RESID 30 (P): CA 64.975 64.975 65.519 -0.544 RESID 30 (P): CB 31.632 31.632 31.848 -0.216 RESID 31 (T): N 114.835 114.835 112.899 1.936 RESID 31 (T): HA 3.545 3.545 4.249 -0.704 RESID 31 (T): CA 66.623 66.623 65.981 0.642 RESID 31 (T): CB 67.322 67.322 68.773 -1.451 RESID 31 (T): H 7.504 7.504 8.182 -0.678 RESID 32 (V): HA 3.188 3.188 3.870 -0.682 RESID 32 (V): CA 66.662 66.662 65.013 1.649 RESID 32 (V): CB 31.100 31.100 31.768 -0.668 RESID 33 (R): N 118.871 118.871 120.016 -1.145 RESID 33 (R): H 7.705 7.705 7.666 0.039 RESID 35 (L): N 122.452 122.452 120.088 2.364 RESID 35 (L): HA 3.913 3.913 3.908 0.005 RESID 35 (L): CA 57.953 57.953 58.179 -0.227 RESID 35 (L): CB 41.577 41.577 41.617 -0.040 RESID 35 (L): H 8.414 8.414 8.266 0.148 RESID 36 (K): N 118.602 118.602 119.445 -0.843 RESID 36 (K): HA 3.629 3.629 3.945 -0.316 RESID 36 (K): C 177.646 177.646 178.607 -0.961 RESID 36 (K): CA 61.032 61.032 59.798 1.234 RESID 36 (K): CB 32.121 32.121 32.340 -0.219 RESID 36 (K): H 8.346 8.346 7.643 0.703 RESID 37 (E): N 116.535 116.535 117.872 -1.337 RESID 37 (E): HA 3.938 3.938 4.137 -0.199 RESID 37 (E): C 178.917 178.917 179.072 -0.155 RESID 37 (E): CA 59.299 59.299 59.155 0.144 RESID 37 (E): CB 29.525 29.525 29.237 0.288 RESID 37 (E): H 7.882 7.882 8.489 -0.607 RESID 38 (T): N 115.777 115.777 117.893 -2.116 RESID 38 (T): HA 3.885 3.885 4.101 -0.216 RESID 38 (T): C 177.078 177.078 176.633 0.445 RESID 38 (T): CA 67.083 67.083 66.871 0.212 RESID 38 (T): CB 68.602 68.602 69.160 -0.558 RESID 38 (T): H 7.840 7.840 7.963 -0.123 RESID 39 (L): N 122.781 122.781 122.285 0.496 RESID 39 (L): HA 3.608 3.608 3.839 -0.231 RESID 39 (L): C 179.367 179.367 178.376 0.991 RESID 39 (L): CA 58.165 58.165 58.270 -0.105 RESID 39 (L): CB 40.534 40.534 41.539 -1.005 RESID 39 (L): H 8.194 8.194 8.625 -0.431 RESID 40 (E): N 120.310 120.310 119.280 1.030 RESID 40 (E): HA 4.336 4.336 4.316 0.020 RESID 40 (E): C 177.682 177.682 179.470 -1.788 RESID 40 (E): H 8.438 8.438 8.487 -0.049 RESID 41 (N): N 118.529 118.529 116.247 2.282 RESID 41 (N): HA 4.474 4.474 4.651 -0.177 RESID 41 (N): C 176.560 176.560 176.344 0.216 RESID 41 (N): CA 55.122 55.122 54.523 0.599 RESID 41 (N): CB 38.070 38.070 38.684 -0.614 RESID 41 (N): H 8.194 8.194 7.725 0.469 RESID 42 (S): N 114.049 114.049 114.168 -0.119 RESID 42 (S): HA 4.528 4.528 4.566 -0.038 RESID 42 (S): C 173.557 173.557 174.522 -0.965 RESID 42 (S): CA 58.546 58.546 58.348 0.198 RESID 42 (S): CB 64.011 64.011 63.301 0.710 RESID 42 (S): H 7.498 7.498 7.695 -0.197 RESID 43 (G): N 106.802 106.802 107.855 -1.053 RESID 43 (G): C 173.686 173.686 174.296 -0.610 RESID 43 (G): CA 45.214 45.214 45.514 -0.300 RESID 43 (G): H 7.611 7.611 7.520 0.091 RESID 44 (V): N 122.979 122.979 123.168 -0.189 RESID 44 (V): HA 3.568 3.568 3.951 -0.383 RESID 44 (V): C 174.252 174.252 174.879 -0.627 RESID 44 (V): CA 61.475 61.475 62.679 -1.204 RESID 44 (V): CB 32.304 32.304 32.072 0.232 RESID 44 (V): H 7.590 7.590 7.616 -0.026 RESID 45 (K): N 126.342 126.342 126.937 -0.595 RESID 45 (K): HA 4.194 4.194 4.469 -0.275 RESID 45 (K): C 175.256 175.256 174.791 0.465 RESID 45 (K): CA 55.634 55.634 55.717 -0.083 RESID 45 (K): CB 32.767 32.767 33.398 -0.631 RESID 45 (K): H 7.809 7.809 7.932 -0.123 RESID 46 (V): N 128.519 128.519 125.891 2.628 RESID 46 (V): HA 5.094 5.094 5.003 0.091 RESID 46 (V): C 176.486 176.486 176.044 0.442 RESID 46 (V): CA 60.630 60.630 61.304 -0.674 RESID 46 (V): CB 30.644 30.644 33.093 -2.449 RESID 46 (V): H 8.546 8.546 8.606 -0.060 RESID 47 (T): N 122.092 122.092 120.251 1.841 RESID 47 (T): HA 4.745 4.745 4.755 -0.010 RESID 47 (T): C 173.200 173.200 174.717 -1.517 RESID 47 (T): CA 58.111 58.111 58.938 -0.827 RESID 47 (T): CB 68.945 68.945 70.989 -2.043 RESID 47 (T): H 8.209 8.209 8.331 -0.122 RESID 48 (S): N 121.789 121.789 117.649 4.140 RESID 48 (S): HA 4.182 4.182 4.730 -0.548 RESID 48 (S): CA 59.922 59.922 61.250 -1.328 RESID 48 (S): CB 62.687 62.687 63.518 -0.831 RESID 48 (S): H 8.488 8.488 8.560 -0.072 RESID 49 (N): N 117.861 117.861 118.640 -0.779 RESID 49 (N): HA 4.619 4.619 4.667 -0.048 RESID 49 (N): CA 52.669 52.669 52.434 0.234 RESID 49 (N): CB 38.134 38.134 38.819 -0.685 RESID 49 (N): H 7.971 7.971 7.923 0.048 RESID 50 (A): N 122.951 122.951 122.725 0.226 RESID 50 (A): HA 4.150 4.150 4.551 -0.401 RESID 50 (A): C 175.233 175.233 176.003 -0.770 RESID 50 (A): CA 50.398 50.398 50.269 0.129 RESID 50 (A): CB 18.450 18.450 18.922 -0.472 RESID 50 (A): H 6.921 6.921 7.586 -0.665 RESID 51 (P): HA 4.028 4.028 4.082 -0.054 RESID 51 (P): CA 63.151 63.151 63.821 -0.670 RESID 51 (P): CB 31.212 31.212 31.993 -0.781 RESID 52 (Y): N 112.004 112.004 115.594 -3.590 RESID 52 (Y): HA 5.101 5.101 4.929 0.172 RESID 52 (Y): C 174.249 174.249 174.691 -0.442 RESID 52 (Y): CA 55.799 55.799 56.308 -0.509 RESID 52 (Y): CB 40.342 40.342 40.660 -0.319 RESID 52 (Y): H 6.445 6.445 7.478 -1.033 RESID 53 (H): N 118.392 118.392 119.989 -1.597 RESID 53 (H): HA 4.968 4.968 4.886 0.082 RESID 53 (H): C 173.140 173.140 174.014 -0.874 RESID 53 (H): CA 53.622 53.622 54.898 -1.276 RESID 53 (H): CB 29.736 29.736 32.339 -2.603 RESID 53 (H): H 9.062 9.062 8.913 0.149 RESID 54 (L): N 127.637 127.637 126.672 0.965 RESID 54 (L): HA 4.970 4.970 5.069 -0.099 RESID 54 (L): C 173.710 173.710 174.583 -0.873 RESID 54 (L): CA 54.094 54.094 52.989 1.105 RESID 54 (L): CB 42.933 42.933 43.484 -0.551 RESID 54 (L): H 9.400 9.400 8.516 0.884 RESID 55 (V): N 127.777 127.777 123.054 4.723 RESID 55 (V): HA 4.471 4.471 4.841 -0.370 RESID 55 (V): C 176.429 176.429 174.844 1.585 RESID 55 (V): CA 60.351 60.351 59.862 0.489 RESID 55 (V): CB 33.745 33.745 33.000 0.745 RESID 55 (V): H 9.320 9.320 8.440 0.880 RESID 56 (L): N 126.821 126.821 128.717 -1.896 RESID 56 (L): HA 4.472 4.472 4.817 -0.345 RESID 56 (L): C 175.541 175.541 176.974 -1.433 RESID 56 (L): CA 54.196 54.196 54.871 -0.675 RESID 56 (L): CB 39.330 39.330 41.035 -1.705 RESID 56 (L): H 8.955 8.955 8.329 0.626 RESID 57 (V): N 125.958 125.958 124.594 1.364 RESID 57 (V): HA 3.651 3.651 3.915 -0.264 RESID 57 (V): C 175.937 175.937 175.819 0.118 RESID 57 (V): CA 65.134 65.134 64.731 0.403 RESID 57 (V): CB 32.593 32.593 32.269 0.324 RESID 57 (V): H 8.442 8.442 8.839 -0.397 RESID 58 (R): N 115.546 115.546 116.047 -0.501 RESID 58 (R): HA 4.490 4.490 4.511 -0.021 RESID 58 (R): C 173.341 173.341 173.454 -0.113 RESID 58 (R): CA 57.178 57.178 55.822 1.356 RESID 58 (R): CB 33.209 33.209 33.497 -0.288 RESID 58 (R): H 7.449 7.449 7.515 -0.066 RESID 59 (E): N 125.444 125.444 122.316 3.128 RESID 59 (E): HA 4.541 4.541 5.524 -0.983 RESID 59 (E): C 174.245 174.245 174.511 -0.266 RESID 59 (E): CA 54.957 54.957 55.251 -0.294 RESID 59 (E): CB 32.329 32.329 33.432 -1.103 RESID 59 (E): H 8.128 8.128 8.499 -0.371 RESID 60 (D): N 124.104 124.104 124.787 -0.683 RESID 60 (D): HA 5.012 5.012 4.954 0.058 RESID 60 (D): C 174.654 174.654 174.275 0.379 RESID 60 (D): CA 53.142 53.142 53.093 0.049 RESID 60 (D): CB 44.827 44.827 44.040 0.787 RESID 60 (D): H 8.773 8.773 8.916 -0.143 RESID 61 (N): N 122.730 122.730 122.280 0.450 RESID 61 (N): HA 5.374 5.374 5.275 0.099 RESID 61 (N): CA 52.700 52.700 52.062 0.638 RESID 61 (N): CB 41.045 41.045 39.612 1.433 RESID 61 (N): H 8.577 8.577 8.608 -0.031 RESID 62 (Q): N 120.643 120.643 122.538 -1.895 RESID 62 (Q): HA 5.380 5.380 4.384 0.996 RESID 62 (Q): C 174.863 174.863 174.967 -0.104 RESID 62 (Q): H 8.751 8.751 8.706 0.045 RESID 63 (Q): N 122.150 122.150 125.313 -3.163 RESID 63 (Q): HA 5.290 5.290 4.756 0.534 RESID 63 (Q): C 174.012 174.012 175.604 -1.592 RESID 63 (Q): CA 54.792 54.792 54.893 -0.101 RESID 63 (Q): CB 31.672 31.672 29.313 2.359 RESID 63 (Q): H 8.645 8.645 8.672 -0.027 RESID 64 (R): N 122.735 122.735 127.332 -4.597 RESID 64 (R): HA 4.785 4.785 4.852 -0.067 RESID 64 (R): C 174.956 174.956 174.816 0.140 RESID 64 (R): H 8.752 8.752 8.418 0.334 RESID 65 (T): N 119.873 119.873 116.655 3.218 RESID 65 (T): HA 4.380 4.380 4.659 -0.279 RESID 65 (T): C 174.269 174.269 175.681 -1.412 RESID 65 (T): CA 62.358 62.358 61.492 0.866 RESID 65 (T): CB 69.224 69.224 69.455 -0.231 RESID 65 (T): H 8.724 8.724 8.371 0.353 RESID 66 (V): N 124.436 124.436 120.224 4.212 RESID 66 (V): HA 3.990 3.990 4.115 -0.125 RESID 66 (V): C 175.264 175.264 175.478 -0.214 RESID 66 (V): CA 61.905 61.905 61.896 0.009 RESID 66 (V): CB 33.196 33.196 32.237 0.959 RESID 66 (V): H 8.432 8.432 8.475 -0.043 RESID 67 (S): N 115.742 115.742 113.882 1.860 RESID 67 (S): HA 4.390 4.390 3.972 0.418 RESID 67 (S): C 173.446 173.446 173.324 0.122 RESID 67 (S): CA 57.238 57.238 59.452 -2.213 RESID 67 (S): CB 63.944 63.944 63.158 0.786 RESID 67 (S): H 7.786 7.786 7.828 -0.042 RESID 68 (Y): N 122.316 122.316 118.516 3.800 RESID 68 (Y): HA 4.637 4.637 4.754 -0.117 RESID 68 (Y): C 176.250 176.250 174.831 1.419 RESID 68 (Y): CA 57.300 57.300 56.889 0.411 RESID 68 (Y): CB 39.203 39.203 38.227 0.976 RESID 68 (Y): H 8.319 8.319 8.145 0.174 RESID 69 (T): N 115.073 115.073 117.809 -2.736 RESID 69 (T): HA 4.183 4.183 4.253 -0.070 RESID 69 (T): C 175.237 175.237 174.967 0.270 RESID 69 (T): CA 61.799 61.799 61.745 0.054 RESID 69 (T): CB 69.556 69.556 69.059 0.497 RESID 69 (T): H 8.396 8.396 8.551 -0.155 RESID 70 (G): N 110.945 110.945 109.514 1.431 RESID 70 (G): C 174.230 174.230 174.160 0.070 RESID 70 (G): CA 45.537 45.537 44.539 0.998 RESID 70 (G): H 8.011 8.011 8.137 -0.126 RESID 71 (S): N 114.877 114.877 120.804 -5.927 RESID 71 (S): HA 4.310 4.310 4.020 0.290 RESID 71 (S): C 174.328 174.328 173.938 0.390 RESID 71 (S): CA 57.934 57.934 61.430 -3.496 RESID 71 (S): CB 63.469 63.469 61.923 1.546 RESID 71 (S): H 7.956 7.956 8.157 -0.201 RESID 72 (A): N 124.801 124.801 123.438 1.363 RESID 72 (A): HA 4.153 4.153 4.034 0.119 RESID 72 (A): C 177.606 177.606 176.386 1.220 RESID 72 (A): CA 52.640 52.640 52.371 0.269 RESID 72 (A): CB 18.699 18.699 20.555 -1.856 RESID 72 (A): H 8.275 8.275 8.023 0.252 RESID 73 (R): N 117.620 117.620 117.485 0.135 RESID 73 (R): HA 4.171 4.171 4.302 -0.131 RESID 73 (R): C 176.083 176.083 177.012 -0.929 RESID 73 (R): CA 55.869 55.869 54.951 0.918 RESID 73 (R): CB 30.504 30.504 30.431 0.073 RESID 73 (R): H 7.976 7.976 7.495 0.481 RESID 74 (G): N 108.468 108.468 109.500 -1.032 RESID 74 (G): C 172.603 172.603 174.063 -1.460 RESID 74 (G): H 7.846 7.846 8.144 -0.298 RESID 75 (A): N 123.096 123.096 121.820 1.276 RESID 75 (A): HA 4.283 4.283 4.518 -0.235 RESID 75 (A): CA 51.829 51.829 51.239 0.590 RESID 75 (A): CB 20.165 20.165 20.932 -0.767 RESID 75 (A): H 8.083 8.083 7.408 0.675 RESID 76 (E): N 119.605 119.605 121.787 -2.182 RESID 76 (E): HA 4.324 4.324 4.086 0.238 RESID 76 (E): C 175.019 175.019 174.946 0.073 RESID 76 (E): H 7.982 7.982 8.432 -0.450 RESID 77 (F): N 121.913 121.913 117.614 4.299 RESID 77 (F): HA 5.114 5.114 4.907 0.207 RESID 77 (F): C 173.621 173.621 174.178 -0.557 RESID 77 (F): CA 55.713 55.713 57.382 -1.669 RESID 77 (F): CB 42.341 42.341 43.242 -0.902 RESID 77 (F): H 8.884 8.884 7.804 1.080 RESID 78 (E): N 121.292 121.292 118.997 2.295 RESID 78 (E): HA 4.945 4.945 4.650 0.295 RESID 78 (E): C 175.562 175.562 174.052 1.510 RESID 78 (E): CA 54.596 54.596 55.117 -0.521 RESID 78 (E): CB 33.447 33.447 34.285 -0.838 RESID 78 (E): H 9.108 9.108 8.361 0.747 RESID 79 (L): N 131.195 131.195 121.090 10.105 RESID 79 (L): HA 5.170 5.170 5.281 -0.111 RESID 79 (L): C 175.730 175.730 175.100 0.630 RESID 79 (L): CA 53.741 53.741 53.356 0.385 RESID 79 (L): CB 43.627 43.627 45.938 -2.311 RESID 79 (L): H 9.534 9.534 8.743 0.791 RESID 80 (T): N 116.461 116.461 120.592 -4.131 RESID 80 (T): HA 5.072 5.072 5.100 -0.028 RESID 80 (T): C 173.854 173.854 173.189 0.665 RESID 80 (T): CA 61.613 61.613 61.232 0.381 RESID 80 (T): CB 71.007 71.007 71.757 -0.749 RESID 80 (T): H 8.533 8.533 8.100 0.433 RESID 81 (N): N 127.035 127.035 123.731 3.304 RESID 81 (N): HA 5.582 5.582 5.988 -0.406 RESID 81 (N): C 173.309 173.309 174.565 -1.256 RESID 81 (N): CA 51.878 51.878 52.449 -0.571 RESID 81 (N): CB 42.000 42.000 42.515 -0.515 RESID 81 (N): H 8.817 8.817 9.063 -0.246 RESID 82 (T): N 118.340 118.340 118.734 -0.394 RESID 82 (T): HA 5.222 5.222 4.960 0.262 RESID 82 (T): C 174.330 174.330 173.174 1.156 RESID 82 (T): CA 60.911 60.911 62.062 -1.151 RESID 82 (T): CB 71.607 71.607 70.651 0.956 RESID 82 (T): H 8.594 8.594 9.046 -0.452 RESID 83 (I): N 122.912 122.912 128.234 -5.322 RESID 83 (I): HA 4.900 4.900 4.677 0.223 RESID 83 (I): C 174.633 174.633 174.342 0.291 RESID 83 (I): CA 60.624 60.624 59.895 0.729 RESID 83 (I): CB 42.031 42.031 38.939 3.092 RESID 83 (I): H 8.867 8.867 9.157 -0.290 RESID 84 (N): N 126.491 126.491 126.119 0.372 RESID 84 (N): HA 5.207 5.207 4.974 0.233 RESID 84 (N): C 173.972 173.972 174.148 -0.176 RESID 84 (N): CA 52.704 52.704 52.923 -0.220 RESID 84 (N): CB 40.130 40.130 40.603 -0.473 RESID 84 (N): H 8.782 8.782 8.968 -0.186 RESID 85 (Y): N 120.162 120.162 118.681 1.481 RESID 85 (Y): HA 5.731 5.731 5.647 0.084 RESID 85 (Y): C 172.303 172.303 173.383 -1.080 RESID 85 (Y): CA 55.193 55.193 55.647 -0.453 RESID 85 (Y): CB 42.431 42.431 42.115 0.316 RESID 85 (Y): H 8.895 8.895 8.666 0.229 RESID 86 (E): N 118.783 118.783 119.237 -0.454 RESID 86 (E): HA 5.003 5.003 4.858 0.145 RESID 86 (E): C 175.468 175.468 174.516 0.952 RESID 86 (E): CA 53.763 53.763 54.395 -0.632 RESID 86 (E): CB 33.572 33.572 34.811 -1.239 RESID 86 (E): H 9.161 9.161 8.527 0.634 RESID 87 (I): N 119.716 119.716 124.338 -4.622 RESID 87 (I): HA 5.164 5.164 5.171 -0.007 RESID 87 (I): C 174.776 174.776 174.945 -0.169 RESID 87 (I): CA 59.359 59.359 58.107 1.252 RESID 87 (I): CB 37.917 37.917 37.800 0.117 RESID 87 (I): H 8.490 8.490 8.899 -0.409 RESID 88 (V): N 129.762 129.762 128.346 1.416 RESID 88 (V): HA 4.742 4.742 4.702 0.040 RESID 88 (V): C 176.193 176.193 176.258 -0.065 RESID 88 (V): CA 60.898 60.898 61.639 -0.741 RESID 88 (V): CB 35.056 35.056 32.163 2.893 RESID 88 (V): H 9.662 9.662 8.460 1.202 RESID 89 (G): N 114.762 114.762 115.800 -1.038 RESID 89 (G): C 173.163 173.163 172.867 0.296 RESID 89 (G): CA 43.544 43.544 44.247 -0.703 RESID 89 (G): H 8.925 8.925 8.986 -0.061 RESID 90 (A): N 125.419 125.419 120.870 4.549 RESID 90 (A): HA 4.220 4.220 4.448 -0.228 RESID 90 (A): C 178.666 178.666 176.860 1.806 RESID 90 (A): CA 52.315 52.315 51.398 0.917 RESID 90 (A): CB 18.586 18.586 20.397 -1.811 RESID 90 (A): H 8.218 8.218 8.003 0.215 RESID 91 (N): N 114.731 114.731 116.429 -1.698 RESID 91 (N): HA 4.171 4.171 4.377 -0.206 RESID 91 (N): C 173.716 173.716 174.193 -0.477 RESID 91 (N): CA 54.306 54.306 54.322 -0.016 RESID 91 (N): CB 36.930 36.930 36.682 0.248 RESID 91 (N): H 8.834 8.834 8.959 -0.125 RESID 92 (D): N 110.149 110.149 113.305 -3.156 RESID 92 (D): HA 3.812 3.812 4.185 -0.373 RESID 92 (D): C 175.028 175.028 175.172 -0.144 RESID 92 (D): CA 55.519 55.519 55.227 0.292 RESID 92 (D): CB 39.173 39.173 40.286 -1.113 RESID 92 (D): H 8.272 8.272 8.395 -0.123 RESID 93 (L): N 119.334 119.334 121.035 -1.701 RESID 93 (L): HA 4.171 4.171 4.530 -0.359 RESID 93 (L): C 175.940 175.940 176.055 -0.115 RESID 93 (L): CA 54.728 54.728 54.928 -0.200 RESID 93 (L): CB 42.249 42.249 43.675 -1.426 RESID 93 (L): H 7.043 7.043 7.680 -0.637 RESID 94 (V): N 125.271 125.271 124.994 0.277 RESID 94 (V): HA 3.713 3.713 4.212 -0.499 RESID 94 (V): C 175.993 175.993 175.201 0.792 RESID 94 (V): CA 64.195 64.195 63.444 0.751 RESID 94 (V): CB 31.253 31.253 32.340 -1.087 RESID 94 (V): H 8.502 8.502 8.446 0.056 RESID 95 (L): N 127.142 127.142 129.652 -2.510 RESID 95 (L): HA 4.159 4.159 4.445 -0.286 RESID 95 (L): C 177.361 177.361 176.743 0.618 RESID 95 (L): CA 55.684 55.684 56.178 -0.494 RESID 95 (L): CB 42.454 42.454 43.331 -0.877 RESID 95 (L): H 9.377 9.377 9.186 0.191 RESID 96 (M): N 112.901 112.901 112.254 0.647 RESID 96 (M): HA 4.532 4.532 4.812 -0.280 RESID 96 (M): C 173.518 173.518 173.743 -0.225 RESID 96 (M): CA 54.981 54.981 54.740 0.241 RESID 96 (M): CB 36.740 36.740 36.524 0.216 RESID 96 (M): H 7.480 7.480 7.530 -0.050 RESID 97 (S): N 115.785 115.785 116.612 -0.827 RESID 97 (S): HA 4.844 4.844 4.850 -0.006 RESID 97 (S): C 172.748 172.748 173.221 -0.473 RESID 97 (S): CA 56.707 56.707 57.145 -0.438 RESID 97 (S): CB 64.406 64.406 65.052 -0.646 RESID 97 (S): H 8.326 8.326 8.448 -0.122 RESID 98 (N): N 122.291 122.291 120.883 1.408 RESID 98 (N): HA 4.498 4.498 4.908 -0.410 RESID 98 (N): C 172.093 172.093 172.474 -0.381 RESID 98 (N): CA 52.115 52.115 52.367 -0.252 RESID 98 (N): CB 42.543 42.543 42.442 0.101 RESID 98 (N): H 8.071 8.071 8.037 0.034 RESID 99 (Q): N 117.458 117.458 118.475 -1.017 RESID 99 (Q): HA 5.498 5.498 5.038 0.460 RESID 99 (Q): C 175.264 175.264 174.454 0.810 RESID 99 (Q): CA 54.123 54.123 54.162 -0.039 RESID 99 (Q): CB 32.595 32.595 32.037 0.558 RESID 99 (Q): H 9.254 9.254 8.321 0.933 RESID 100 (V): N 116.230 116.230 117.268 -1.038 RESID 100 (V): HA 4.677 4.677 4.597 0.080 RESID 100 (V): C 173.634 173.634 174.093 -0.459 RESID 100 (V): CA 59.652 59.652 60.686 -1.034 RESID 100 (V): CB 34.169 34.169 34.617 -0.448 RESID 100 (V): H 8.727 8.727 8.706 0.021 RESID 101 (Q): N 122.155 122.155 120.527 1.628 RESID 101 (Q): HA 5.372 5.372 5.065 0.307 RESID 101 (Q): C 173.897 173.897 174.105 -0.208 RESID 101 (Q): CA 54.764 54.764 54.133 0.631 RESID 101 (Q): CB 34.185 34.185 32.567 1.618 RESID 101 (Q): H 8.600 8.600 8.288 0.312 RESID 102 (V): N 121.390 121.390 120.397 0.993 RESID 102 (V): HA 4.478 4.478 4.395 0.083 RESID 102 (V): C 172.571 172.571 173.881 -1.310 RESID 102 (V): CA 60.239 60.239 60.518 -0.279 RESID 102 (V): CB 35.081 35.081 36.035 -0.954 RESID 102 (V): H 8.599 8.599 8.158 0.441 RESID 103 (Q): N 124.059 124.059 127.265 -3.206 RESID 103 (Q): HA 5.609 5.609 4.801 0.807 RESID 103 (Q): C 174.976 174.976 174.792 0.184 RESID 103 (Q): CA 54.219 54.219 54.388 -0.169 RESID 103 (Q): CB 33.577 33.577 30.132 3.445 RESID 103 (Q): H 8.321 8.321 8.574 -0.253 RESID 104 (K): N 123.508 123.508 127.181 -3.673 RESID 104 (K): HA 4.657 4.657 4.593 0.064 RESID 104 (K): C 174.236 174.236 174.710 -0.474 RESID 104 (K): CA 54.326 54.326 54.445 -0.119 RESID 104 (K): CB 37.702 37.702 34.991 2.711 RESID 104 (K): H 8.919 8.919 8.933 -0.014 RESID 105 (V): N 121.315 121.315 122.863 -1.548 RESID 105 (V): HA 5.112 5.112 4.105 1.007 RESID 105 (V): C 175.505 175.505 175.352 0.153 RESID 105 (V): CA 60.630 60.630 61.783 -1.153 RESID 105 (V): CB 33.812 33.812 33.090 0.722 RESID 105 (V): H 8.260 8.260 8.413 -0.153 RESID 106 (Y): N 126.079 126.079 127.263 -1.184 RESID 106 (Y): HA 4.810 4.810 4.740 0.070 RESID 106 (Y): C 172.305 172.305 175.254 -2.949 RESID 106 (Y): CA 56.004 56.004 56.004 0.000 RESID 106 (Y): CB 41.395 41.395 39.956 1.440 RESID 106 (Y): H 9.063 9.063 8.194 0.869 RESID 107 (V): N 122.345 122.345 123.723 -1.378 RESID 107 (V): HA 4.317 4.317 4.310 0.007 RESID 107 (V): H 8.061 8.061 8.613 -0.552 RESID 108 (H): N 126.177 126.177 129.034 -2.857 RESID 108 (H): HA 4.519 4.519 4.844 -0.325 RESID 108 (H): C 173.558 173.558 174.105 -0.547 RESID 108 (H): CA 55.670 55.670 54.925 0.744 RESID 108 (H): CB 31.110 31.110 31.041 0.069 RESID 108 (H): H 8.704 8.704 8.444 0.260 RESID 109 (D): N 126.532 126.532 125.481 1.051 RESID 109 (D): HA 4.477 4.477 4.608 -0.131 RESID 109 (D): C 176.580 176.580 176.669 -0.089 RESID 109 (D): CA 52.732 52.732 53.254 -0.522 RESID 109 (D): CB 41.649 41.649 42.965 -1.316 RESID 109 (D): H 8.189 8.189 8.107 0.082 RESID 110 (E): N 123.526 123.526 122.124 1.402 RESID 110 (E): HA 3.909 3.909 4.149 -0.240 RESID 110 (E): C 176.637 176.637 176.812 -0.175 RESID 110 (E): CA 57.604 57.604 57.894 -0.290 RESID 110 (E): CB 29.328 29.328 29.657 -0.329 RESID 110 (E): H 8.583 8.583 8.681 -0.098 RESID 111 (N): N 116.052 116.052 116.949 -0.897 RESID 111 (N): HA 4.560 4.560 4.715 -0.155 RESID 111 (N): C 174.960 174.960 175.589 -0.629 RESID 111 (N): CA 53.556 53.556 53.934 -0.378 RESID 111 (N): CB 38.658 38.658 39.197 -0.539 RESID 111 (N): H 8.381 8.381 8.516 -0.135 RESID 112 (N): N 118.383 118.383 120.062 -1.679 RESID 112 (N): HA 4.599 4.599 4.810 -0.211 RESID 112 (N): C 175.021 175.021 174.787 0.234 RESID 112 (N): CA 52.453 52.453 52.056 0.397 RESID 112 (N): CB 38.144 38.144 37.547 0.597 RESID 112 (N): H 7.698 7.698 8.043 -0.345 RESID 113 (L): N 123.168 123.168 123.137 0.031 RESID 113 (L): HA 4.059 4.059 4.299 -0.240 RESID 113 (L): C 178.231 178.231 178.112 0.119 RESID 113 (L): CA 56.547 56.547 57.291 -0.744 RESID 113 (L): CB 41.602 41.602 42.261 -0.659 RESID 113 (L): H 8.318 8.318 7.468 0.850 RESID 114 (I): N 118.587 118.587 116.951 1.636 RESID 114 (I): HA 3.987 3.987 4.090 -0.103 RESID 114 (I): C 177.277 177.277 177.959 -0.682 RESID 114 (I): CA 61.888 61.888 63.305 -1.417 RESID 114 (I): CB 38.014 38.014 37.826 0.188 RESID 114 (I): H 7.903 7.903 8.061 -0.158 RESID 115 (G): N 110.527 110.527 106.980 3.547 RESID 115 (G): C 175.309 175.309 176.059 -0.750 RESID 115 (G): CA 45.748 45.748 46.975 -1.227 RESID 115 (G): H 8.091 8.091 8.426 -0.335 RESID 116 (S): N 116.817 116.817 115.729 1.088 RESID 116 (S): HA 4.274 4.274 4.134 0.140 RESID 116 (S): C 175.338 175.338 176.088 -0.750 RESID 116 (S): CA 60.457 60.457 61.317 -0.860 RESID 116 (S): CB 63.087 63.087 62.970 0.117 RESID 116 (S): H 8.274 8.274 7.542 0.732 RESID 117 (D): N 121.707 121.707 120.289 1.418 RESID 117 (D): HA 4.353 4.353 4.401 -0.048 RESID 117 (D): C 178.565 178.565 177.851 0.714 RESID 117 (D): CA 56.480 56.480 56.490 -0.010 RESID 117 (D): CB 40.113 40.113 40.914 -0.802 RESID 117 (D): H 8.478 8.478 7.733 0.745 RESID 118 (Q): N 120.557 120.557 117.127 3.430 RESID 118 (Q): HA 4.009 4.009 4.206 -0.197 RESID 118 (Q): C 176.125 176.125 177.404 -1.279 RESID 118 (Q): CA 58.435 58.435 57.758 0.677 RESID 118 (Q): CB 28.016 28.016 29.056 -1.040 RESID 118 (Q): H 8.000 8.000 7.424 0.576 RESID 119 (E): N 121.093 121.093 119.939 1.154 RESID 119 (E): HA 3.887 3.887 4.143 -0.256 RESID 119 (E): C 178.526 178.526 178.217 0.309 RESID 119 (E): CA 59.168 59.168 58.088 1.080 RESID 119 (E): CB 29.598 29.598 29.826 -0.228 RESID 119 (E): H 8.154 8.154 7.712 0.442 RESID 120 (A): N 121.017 121.017 122.182 -1.165 RESID 120 (A): HA 3.588 3.588 3.709 -0.121 RESID 120 (A): C 179.194 179.194 178.897 0.297 RESID 120 (A): CA 54.712 54.712 54.949 -0.237 RESID 120 (A): CB 17.532 17.532 18.198 -0.666 RESID 120 (A): H 8.022 8.022 7.648 0.374 RESID 121 (A): N 119.511 119.511 120.188 -0.677 RESID 121 (A): HA 3.849 3.849 3.963 -0.114 RESID 121 (A): C 176.545 176.545 179.533 -2.988 RESID 121 (A): CA 54.999 54.999 54.797 0.202 RESID 121 (A): CB 17.817 17.817 18.101 -0.284 RESID 121 (A): H 7.716 7.716 8.047 -0.331 RESID 122 (Q): N 119.148 119.148 119.046 0.102 RESID 122 (Q): HA 3.973 3.973 4.033 -0.060 RESID 122 (Q): CA 58.553 58.553 58.869 -0.316 RESID 122 (Q): CB 27.701 27.701 28.520 -0.819 RESID 122 (Q): H 7.938 7.938 7.860 0.078 RESID 123 (L): N 121.146 121.146 119.438 1.708 RESID 123 (L): HA 3.956 3.956 3.949 0.007 RESID 123 (L): C 179.344 179.344 178.940 0.404 RESID 123 (L): CA 57.763 57.763 57.341 0.422 RESID 123 (L): CB 41.695 41.695 41.049 0.646 RESID 123 (L): H 7.900 7.900 7.341 0.559 RESID 124 (R): N 117.698 117.698 120.072 -2.374 RESID 124 (R): HA 3.876 3.876 4.116 -0.240 RESID 124 (R): C 179.699 179.699 178.157 1.542 RESID 124 (R): CA 59.587 59.587 59.174 0.413 RESID 124 (R): CB 29.571 29.571 30.256 -0.685 RESID 124 (R): H 8.194 8.194 7.962 0.232 RESID 125 (S): N 115.296 115.296 114.553 0.743 RESID 125 (S): HA 4.055 4.055 4.279 -0.224 RESID 125 (S): C 179.710 179.710 176.666 3.044 RESID 125 (S): CA 59.360 59.360 61.603 -2.243 RESID 125 (S): CB 62.382 62.382 63.220 -0.838 RESID 125 (S): H 7.784 7.784 8.309 -0.525 RESID 126 (E): N 123.239 123.239 122.982 0.257 RESID 126 (E): HA 3.890 3.890 4.066 -0.176 RESID 126 (E): H 7.961 7.961 8.163 -0.202 RESID 127 (M): N 118.440 118.440 117.629 0.811 RESID 127 (M): HA 3.891 3.891 4.197 -0.306 RESID 127 (M): H 8.409 8.409 7.995 0.414 RESID 129 (R): N 118.026 118.026 118.368 -0.342 RESID 129 (R): HA 3.848 3.848 4.169 -0.321 RESID 129 (R): H 7.579 7.579 8.147 -0.568 RESID 130 (D): N 120.072 120.072 121.191 -1.119 RESID 130 (D): HA 4.262 4.262 4.403 -0.141 RESID 130 (D): CA 57.362 57.362 57.793 -0.431 RESID 130 (D): CB 41.111 41.111 40.428 0.683 RESID 130 (D): H 7.946 7.946 7.819 0.127 RESID 131 (L): N 120.408 120.408 119.095 1.313 RESID 131 (L): HA 3.839 3.839 4.014 -0.175 RESID 131 (L): H 8.212 8.212 7.588 0.624 RESID 132 (I): N 118.499 118.499 117.658 0.841 RESID 132 (I): HA 3.440 3.440 3.633 -0.193 RESID 132 (I): CA 64.309 64.309 63.977 0.331 RESID 132 (I): CB 36.324 36.324 36.445 -0.121 RESID 132 (I): H 8.183 8.183 7.585 0.598 RESID 133 (Q): N 121.151 121.151 118.983 2.168 RESID 133 (Q): HA 3.900 3.900 3.967 -0.067 RESID 133 (Q): CA 59.285 59.285 59.124 0.161 RESID 133 (Q): CB 27.720 27.720 28.135 -0.415 RESID 133 (Q): H 8.224 8.224 7.941 0.283 RESID 134 (Q): N 118.656 118.656 117.393 1.263 RESID 134 (Q): HA 3.898 3.898 4.111 -0.213 RESID 134 (Q): CA 59.616 59.616 57.947 1.669 RESID 134 (Q): CB 29.344 29.344 28.882 0.462 RESID 134 (Q): H 8.377 8.377 7.886 0.491 RESID 135 (L): N 120.442 120.442 121.268 -0.826 RESID 135 (L): HA 3.623 3.623 4.115 -0.492 RESID 135 (L): C 178.231 178.231 178.832 -0.601 RESID 135 (L): CA 58.204 58.204 57.293 0.911 RESID 135 (L): CB 41.891 41.891 41.774 0.117 RESID 135 (L): H 8.327 8.327 7.990 0.337 RESID 136 (S): N 113.641 113.641 115.368 -1.727 RESID 136 (S): HA 3.840 3.840 4.025 -0.185 RESID 136 (S): CA 62.681 62.681 61.164 1.517 RESID 136 (S): CB 62.853 62.853 62.704 0.149 RESID 136 (S): H 8.411 8.411 8.385 0.026 RESID 137 (M): N 118.314 118.314 120.089 -1.775 RESID 137 (M): HA 3.962 3.962 4.052 -0.090 RESID 137 (M): C 179.626 179.626 178.095 1.531 RESID 137 (M): CA 58.585 58.585 58.955 -0.370 RESID 137 (M): CB 32.167 32.167 32.258 -0.091 RESID 137 (M): H 8.069 8.069 7.523 0.546 RESID 138 (R): N 118.991 118.991 117.615 1.376 RESID 138 (R): HA 3.946 3.946 4.129 -0.183 RESID 138 (R): C 179.878 179.878 178.753 1.125 RESID 138 (R): CA 58.280 58.280 57.893 0.387 RESID 138 (R): CB 28.946 28.946 29.401 -0.455 RESID 138 (R): H 7.798 7.798 7.598 0.200 RESID 139 (L): N 118.356 118.356 117.410 0.946 RESID 139 (L): HA 3.910 3.910 4.114 -0.204 RESID 139 (L): C 178.953 178.953 178.819 0.134 RESID 139 (L): CA 56.982 56.982 57.675 -0.694 RESID 139 (L): CB 41.620 41.620 41.313 0.307 RESID 139 (L): H 7.844 7.844 7.908 -0.064 RESID 140 (Q): N 118.057 118.057 118.309 -0.252 RESID 140 (Q): HA 3.336 3.336 4.141 -0.805 RESID 140 (Q): C 175.613 175.613 176.299 -0.686 RESID 140 (Q): CA 58.180 58.180 57.829 0.351 RESID 140 (Q): CB 28.471 28.471 28.947 -0.476 RESID 140 (Q): H 7.957 7.957 7.567 0.390 RESID 141 (A): N 116.954 116.954 121.598 -4.644 RESID 141 (A): HA 4.142 4.142 4.503 -0.361 RESID 141 (A): C 177.784 177.784 176.628 1.156 RESID 141 (A): CA 51.959 51.959 51.565 0.394 RESID 141 (A): CB 19.007 19.007 19.161 -0.154 RESID 141 (A): H 6.866 6.866 7.494 -0.628 RESID 142 (L): N 117.770 117.770 116.693 1.077 RESID 142 (L): HA 4.513 4.513 4.972 -0.459 RESID 142 (L): C 176.673 176.673 175.939 0.734 RESID 142 (L): CA 54.505 54.505 53.778 0.727 RESID 142 (L): CB 43.211 43.211 44.327 -1.116 RESID 142 (L): H 6.987 6.987 7.203 -0.216 RESID 143 (T): N 109.535 109.535 110.532 -0.997 RESID 143 (T): HA 4.781 4.781 4.826 -0.045 RESID 143 (T): C 173.488 173.488 174.064 -0.576 RESID 143 (T): CA 57.731 57.731 58.115 -0.384 RESID 143 (T): CB 69.561 69.561 70.380 -0.819 RESID 143 (T): H 7.460 7.460 7.842 -0.382 RESID 144 (P): HA 3.980 3.980 4.065 -0.085 RESID 144 (P): CA 65.546 65.546 65.636 -0.090 RESID 144 (P): CB 31.597 31.597 31.458 0.139 RESID 145 (A): N 117.211 117.211 120.276 -3.065 RESID 145 (A): HA 4.056 4.056 3.972 0.084 RESID 145 (A): CA 55.023 55.023 55.418 -0.395 RESID 145 (A): CB 18.087 18.087 18.287 -0.200 RESID 145 (A): H 7.993 7.993 8.399 -0.406 RESID 146 (Q): N 118.478 118.478 118.129 0.349 RESID 146 (Q): HA 3.963 3.963 3.987 -0.024 RESID 146 (Q): C 179.928 179.928 178.814 1.114 RESID 146 (Q): CA 58.349 58.349 58.770 -0.421 RESID 146 (Q): CB 28.591 28.591 28.621 -0.030 RESID 146 (Q): H 7.718 7.718 7.610 0.108 RESID 147 (L): N 121.575 121.575 120.268 1.307 RESID 147 (L): HA 3.808 3.808 3.920 -0.112 RESID 147 (L): C 178.060 178.060 178.692 -0.632 RESID 147 (L): CA 57.753 57.753 57.498 0.255 RESID 147 (L): CB 40.179 40.179 41.430 -1.251 RESID 147 (L): H 7.731 7.731 7.603 0.128 RESID 148 (D): N 120.271 120.271 119.921 0.350 RESID 148 (D): HA 4.438 4.438 4.351 0.087 RESID 148 (D): C 179.343 179.343 178.283 1.060 RESID 148 (D): CA 57.107 57.107 58.232 -1.125 RESID 148 (D): CB 40.248 40.248 41.230 -0.982 RESID 148 (D): H 8.679 8.679 8.531 0.148 RESID 149 (E): N 120.247 120.247 118.783 1.464 RESID 149 (E): HA 4.112 4.112 4.036 0.076 RESID 149 (E): C 178.408 178.408 178.733 -0.325 RESID 149 (E): CA 58.770 58.770 59.105 -0.335 RESID 149 (E): CB 28.795 28.795 29.210 -0.415 RESID 149 (E): H 7.736 7.736 8.430 -0.694 RESID 150 (A): N 121.954 121.954 122.213 -0.259 RESID 150 (A): HA 4.140 4.140 3.962 0.178 RESID 150 (A): C 180.839 180.839 179.796 1.043 RESID 150 (A): CA 54.787 54.787 55.128 -0.341 RESID 150 (A): CB 17.769 17.769 18.359 -0.590 RESID 150 (A): H 7.992 7.992 7.721 0.271 RESID 151 (Q): N 121.355 121.355 119.549 1.806 RESID 151 (Q): HA 3.823 3.823 4.043 -0.220 RESID 151 (Q): C 177.510 177.510 177.952 -0.442 RESID 151 (Q): CA 59.430 59.430 58.595 0.835 RESID 151 (Q): CB 27.940 27.940 28.377 -0.437 RESID 151 (Q): H 8.782 8.782 8.225 0.557 RESID 152 (R): N 119.576 119.576 120.126 -0.550 RESID 152 (R): HA 4.020 4.020 3.882 0.138 RESID 152 (R): C 180.673 180.673 178.739 1.934 RESID 152 (R): CA 59.722 59.722 59.751 -0.029 RESID 152 (R): CB 30.129 30.129 30.220 -0.091 RESID 152 (R): H 8.014 8.014 8.178 -0.164 RESID 153 (Q): N 118.474 118.474 117.514 0.960 RESID 153 (Q): HA 4.013 4.013 4.067 -0.054 RESID 153 (Q): C 178.810 178.810 178.047 0.763 RESID 153 (Q): CA 58.647 58.647 58.665 -0.018 RESID 153 (Q): CB 27.841 27.841 28.090 -0.249 RESID 153 (Q): H 8.281 8.281 8.604 -0.323 RESID 154 (A): N 123.366 123.366 123.215 0.151 RESID 154 (A): HA 4.148 4.148 4.086 0.062 RESID 154 (A): C 181.219 181.219 180.001 1.218 RESID 154 (A): CA 54.938 54.938 54.867 0.071 RESID 154 (A): CB 18.474 18.474 17.921 0.553 RESID 154 (A): H 8.379 8.379 7.568 0.811 RESID 155 (E): N 119.814 119.814 118.739 1.075 RESID 155 (E): HA 3.852 3.852 4.024 -0.172 RESID 155 (E): C 181.624 181.624 179.012 2.612 RESID 155 (E): CA 59.224 59.224 59.291 -0.067 RESID 155 (E): CB 29.183 29.183 29.544 -0.361 RESID 155 (E): H 8.593 8.593 8.171 0.422 RESID 156 (A): N 121.979 121.979 122.278 -0.299 RESID 156 (A): HA 4.066 4.066 4.038 0.028 RESID 156 (A): C 180.926 180.926 179.794 1.132 RESID 156 (A): CA 54.703 54.703 55.300 -0.597 RESID 156 (A): CB 17.610 17.610 18.340 -0.730 RESID 156 (A): H 7.786 7.786 8.234 -0.448 RESID 157 (K): N 119.944 119.944 118.212 1.732 RESID 157 (K): HA 4.010 4.010 4.002 0.009 RESID 157 (K): C 178.564 178.564 178.645 -0.081 RESID 157 (K): CA 58.684 58.684 59.394 -0.710 RESID 157 (K): CB 31.471 31.471 32.366 -0.895 RESID 157 (K): H 7.907 7.907 8.061 -0.154 RESID 158 (A): N 121.041 121.041 122.346 -1.305 RESID 158 (A): HA 4.091 4.091 4.082 0.009 RESID 158 (A): CA 54.712 54.712 55.352 -0.640 RESID 158 (A): CB 17.795 17.795 18.084 -0.289 RESID 158 (A): H 7.849 7.849 8.040 -0.191 RESID 159 (K): N 118.733 118.733 119.099 -0.366 RESID 159 (K): HA 4.006 4.006 4.122 -0.116 RESID 159 (K): CA 58.720 58.720 58.685 0.035 RESID 159 (K): CB 32.568 32.568 32.535 0.033 RESID 159 (K): H 7.886 7.886 7.774 0.112 RESID 160 (A): N 121.395 121.395 122.956 -1.561 RESID 160 (A): HA 4.103 4.103 4.039 0.064 RESID 160 (A): CA 54.342 54.342 55.175 -0.833 RESID 160 (A): CB 17.929 17.929 18.160 -0.231 RESID 160 (A): H 7.723 7.723 8.124 -0.401 RESID 161 (E): N 118.001 118.001 118.033 -0.032 RESID 161 (E): HA 3.996 3.996 3.974 0.022 RESID 161 (E): CA 58.087 58.087 59.209 -1.121 RESID 161 (E): CB 29.453 29.453 29.215 0.238 RESID 161 (E): H 8.066 8.066 8.247 -0.181 RESID 162 (A): N 121.483 121.483 121.597 -0.114 RESID 162 (A): HA 4.103 4.103 4.123 -0.020 RESID 162 (A): C 180.513 180.513 179.768 0.745 RESID 162 (A): CA 53.743 53.743 54.719 -0.976 RESID 162 (A): CB 18.250 18.250 18.384 -0.134 RESID 162 (A): H 7.719 7.719 7.447 0.272 RESID 163 (E): N 117.589 117.589 116.853 0.736 RESID 163 (E): HA 4.027 4.027 4.093 -0.066 RESID 163 (E): C 174.054 174.054 177.778 -3.724 RESID 163 (E): CA 57.185 57.185 58.316 -1.131 RESID 163 (E): CB 29.586 29.586 29.990 -0.404 RESID 163 (E): H 7.889 7.889 7.945 -0.056 RESID 164 (A): N 121.791 121.791 121.323 0.468 RESID 164 (A): HA 4.162 4.162 4.305 -0.143 RESID 164 (A): C 176.384 176.384 178.312 -1.928 RESID 164 (A): CA 52.656 52.656 53.146 -0.490 RESID 164 (A): CB 18.655 18.655 19.418 -0.763 RESID 164 (A): H 7.586 7.586 7.787 -0.201 RESID 165 (L): N 119.834 119.834 119.920 -0.086 RESID 165 (L): HA 4.221 4.221 4.289 -0.068 RESID 165 (L): C 179.010 179.010 176.330 2.680 RESID 165 (L): CA 54.951 54.951 54.999 -0.049 RESID 165 (L): CB 41.906 41.906 42.709 -0.803 RESID 165 (L): H 7.675 7.675 7.473 0.202 N HA C CA CB H RESID 3 (S): -3.512 -0.475 ----- -0.005 -0.653 -0.124 RESID 4 (G): -2.979 ----- 0.329 -0.292 ----- -0.210 RESID 5 (F): -0.045 -0.504 1.141 0.993 -0.901 0.248 RESID 6 (Q): 0.099 -0.780 1.184 1.063 -2.992 -1.078 RESID 7 (L): 5.061 -0.400 0.951 0.291 -0.539 -0.115 RESID 8 (R): 0.063 -0.329 0.932 0.580 0.538 -0.484 RESID 9 (G): -2.282 ----- 1.347 0.675 ----- -0.131 RESID 10 (L): -2.435 -0.232 0.201 -0.086 0.503 -0.465 RESID 11 (G): -6.664 ----- 0.730 0.641 ----- -0.379 RESID 12 (D): -1.086 -0.107 0.494 -0.058 0.753 0.331 RESID 13 (A): -3.433 -0.206 2.079 0.798 -2.005 0.159 RESID 14 (Q): -0.825 -0.313 1.019 0.134 0.704 -0.009 RESID 15 (F): -1.708 -0.299 -0.917 0.764 -0.231 -0.196 RESID 16 (A): -0.278 0.090 1.245 -0.728 0.746 -0.272 RESID 17 (L): 0.060 -0.293 -1.569 0.011 0.564 -0.120 RESID 18 (K): -0.376 -0.160 1.373 -0.077 -0.622 -0.297 RESID 19 (E): -1.520 -0.034 -0.015 -0.629 -0.283 0.029 RESID 20 (I): -3.830 -0.446 -2.182 -0.050 -0.792 0.228 RESID 21 (D): -3.677 -0.675 0.887 -0.721 -1.073 -0.677 RESID 22 (V): -1.271 0.427 -0.843 -0.392 -0.314 -0.661 RESID 23 (S): -2.066 -0.235 1.138 -0.559 0.008 0.472 RESID 24 (A): ----- 0.072 ----- -0.052 2.114 -0.040 RESID 25 (R): -1.764 -0.377 ----- ----- ----- -0.304 RESID 27 (A): ----- -0.454 ----- -0.002 -1.505 -0.395 RESID 28 (Y): 5.304 -0.157 ----- -0.937 -1.834 0.384 RESID 29 (G): 12.967 ----- ----- -6.611 ----- -0.710 RESID 30 (P): ----- -0.146 ----- -0.544 -0.216 ----- RESID 31 (T): 1.936 -0.704 ----- 0.642 -1.451 -0.678 RESID 32 (V): ----- -0.682 ----- 1.649 -0.668 ----- RESID 33 (R): -1.145 ----- ----- ----- ----- 0.039 RESID 35 (L): 2.364 0.005 ----- -0.227 -0.040 0.148 RESID 36 (K): -0.843 -0.316 -0.961 1.234 -0.219 0.703 RESID 37 (E): -1.337 -0.199 -0.155 0.144 0.288 -0.607 RESID 38 (T): -2.116 -0.216 0.445 0.212 -0.558 -0.123 RESID 39 (L): 0.496 -0.231 0.991 -0.105 -1.005 -0.431 RESID 40 (E): 1.030 0.020 -1.788 ----- ----- -0.049 RESID 41 (N): 2.282 -0.177 0.216 0.599 -0.614 0.469 RESID 42 (S): -0.119 -0.038 -0.965 0.198 0.710 -0.197 RESID 43 (G): -1.053 ----- -0.610 -0.300 ----- 0.091 RESID 44 (V): -0.189 -0.383 -0.627 -1.204 0.232 -0.026 RESID 45 (K): -0.595 -0.275 0.465 -0.083 -0.631 -0.123 RESID 46 (V): 2.628 0.091 0.442 -0.674 -2.449 -0.060 RESID 47 (T): 1.841 -0.010 -1.517 -0.827 -2.043 -0.122 RESID 48 (S): 4.140 -0.548 ----- -1.328 -0.831 -0.072 RESID 49 (N): -0.779 -0.048 ----- 0.234 -0.685 0.048 RESID 50 (A): 0.226 -0.401 -0.770 0.129 -0.472 -0.665 RESID 51 (P): ----- -0.054 ----- -0.670 -0.781 ----- RESID 52 (Y): -3.590 0.172 -0.442 -0.509 -0.319 -1.033 RESID 53 (H): -1.597 0.082 -0.874 -1.276 -2.603 0.149 RESID 54 (L): 0.965 -0.099 -0.873 1.105 -0.551 0.884 RESID 55 (V): 4.723 -0.370 1.585 0.489 0.745 0.880 RESID 56 (L): -1.896 -0.345 -1.433 -0.675 -1.705 0.626 RESID 57 (V): 1.364 -0.264 0.118 0.403 0.324 -0.397 RESID 58 (R): -0.501 -0.021 -0.113 1.356 -0.288 -0.066 RESID 59 (E): 3.128 -0.983 -0.266 -0.294 -1.103 -0.371 RESID 60 (D): -0.683 0.058 0.379 0.049 0.787 -0.143 RESID 61 (N): 0.450 0.099 ----- 0.638 1.433 -0.031 RESID 62 (Q): -1.895 0.996 -0.104 ----- ----- 0.045 RESID 63 (Q): -3.163 0.534 -1.592 -0.101 2.359 -0.027 RESID 64 (R): -4.597 -0.067 0.140 ----- ----- 0.334 RESID 65 (T): 3.218 -0.279 -1.412 0.866 -0.231 0.353 RESID 66 (V): 4.212 -0.125 -0.214 0.009 0.959 -0.043 RESID 67 (S): 1.860 0.418 0.122 -2.213 0.786 -0.042 RESID 68 (Y): 3.800 -0.117 1.419 0.411 0.976 0.174 RESID 69 (T): -2.736 -0.070 0.270 0.054 0.497 -0.155 RESID 70 (G): 1.431 ----- 0.070 0.998 ----- -0.126 RESID 71 (S): -5.927 0.290 0.390 -3.496 1.546 -0.201 RESID 72 (A): 1.363 0.119 1.220 0.269 -1.856 0.252 RESID 73 (R): 0.135 -0.131 -0.929 0.918 0.073 0.481 RESID 74 (G): -1.032 ----- -1.460 ----- ----- -0.298 RESID 75 (A): 1.276 -0.235 ----- 0.590 -0.767 0.675 RESID 76 (E): -2.182 0.238 0.073 ----- ----- -0.450 RESID 77 (F): 4.299 0.207 -0.557 -1.669 -0.902 1.080 RESID 78 (E): 2.295 0.295 1.510 -0.521 -0.838 0.747 RESID 79 (L): 10.105 -0.111 0.630 0.385 -2.311 0.791 RESID 80 (T): -4.131 -0.028 0.665 0.381 -0.749 0.433 RESID 81 (N): 3.304 -0.406 -1.256 -0.571 -0.515 -0.246 RESID 82 (T): -0.394 0.262 1.156 -1.151 0.956 -0.452 RESID 83 (I): -5.322 0.223 0.291 0.729 3.092 -0.290 RESID 84 (N): 0.372 0.233 -0.176 -0.220 -0.473 -0.186 RESID 85 (Y): 1.481 0.084 -1.080 -0.453 0.316 0.229 RESID 86 (E): -0.454 0.145 0.952 -0.632 -1.239 0.634 RESID 87 (I): -4.622 -0.007 -0.169 1.252 0.117 -0.409 RESID 88 (V): 1.416 0.040 -0.065 -0.741 2.893 1.202 RESID 89 (G): -1.038 ----- 0.296 -0.703 ----- -0.061 RESID 90 (A): 4.549 -0.228 1.806 0.917 -1.811 0.215 RESID 91 (N): -1.698 -0.206 -0.477 -0.016 0.248 -0.125 RESID 92 (D): -3.156 -0.373 -0.144 0.292 -1.113 -0.123 RESID 93 (L): -1.701 -0.359 -0.115 -0.200 -1.426 -0.637 RESID 94 (V): 0.277 -0.499 0.792 0.751 -1.087 0.056 RESID 95 (L): -2.510 -0.286 0.618 -0.494 -0.877 0.191 RESID 96 (M): 0.647 -0.280 -0.225 0.241 0.216 -0.050 RESID 97 (S): -0.827 -0.006 -0.473 -0.438 -0.646 -0.122 RESID 98 (N): 1.408 -0.410 -0.381 -0.252 0.101 0.034 RESID 99 (Q): -1.017 0.460 0.810 -0.039 0.558 0.933 RESID 100 (V): -1.038 0.080 -0.459 -1.034 -0.448 0.021 RESID 101 (Q): 1.628 0.307 -0.208 0.631 1.618 0.312 RESID 102 (V): 0.993 0.083 -1.310 -0.279 -0.954 0.441 RESID 103 (Q): -3.206 0.807 0.184 -0.169 3.445 -0.253 RESID 104 (K): -3.673 0.064 -0.474 -0.119 2.711 -0.014 RESID 105 (V): -1.548 1.007 0.153 -1.153 0.722 -0.153 RESID 106 (Y): -1.184 0.070 -2.949 0.000 1.440 0.869 RESID 107 (V): -1.378 0.007 ----- ----- ----- -0.552 RESID 108 (H): -2.857 -0.325 -0.547 0.744 0.069 0.260 RESID 109 (D): 1.051 -0.131 -0.089 -0.522 -1.316 0.082 RESID 110 (E): 1.402 -0.240 -0.175 -0.290 -0.329 -0.098 RESID 111 (N): -0.897 -0.155 -0.629 -0.378 -0.539 -0.135 RESID 112 (N): -1.679 -0.211 0.234 0.397 0.597 -0.345 RESID 113 (L): 0.031 -0.240 0.119 -0.744 -0.659 0.850 RESID 114 (I): 1.636 -0.103 -0.682 -1.417 0.188 -0.158 RESID 115 (G): 3.547 ----- -0.750 -1.227 ----- -0.335 RESID 116 (S): 1.088 0.140 -0.750 -0.860 0.117 0.732 RESID 117 (D): 1.418 -0.048 0.714 -0.010 -0.802 0.745 RESID 118 (Q): 3.430 -0.197 -1.279 0.677 -1.040 0.576 RESID 119 (E): 1.154 -0.256 0.309 1.080 -0.228 0.442 RESID 120 (A): -1.165 -0.121 0.297 -0.237 -0.666 0.374 RESID 121 (A): -0.677 -0.114 -2.988 0.202 -0.284 -0.331 RESID 122 (Q): 0.102 -0.060 ----- -0.316 -0.819 0.078 RESID 123 (L): 1.708 0.007 0.404 0.422 0.646 0.559 RESID 124 (R): -2.374 -0.240 1.542 0.413 -0.685 0.232 RESID 125 (S): 0.743 -0.224 3.044 -2.243 -0.838 -0.525 RESID 126 (E): 0.257 -0.176 ----- ----- ----- -0.202 RESID 127 (M): 0.811 -0.306 ----- ----- ----- 0.414 RESID 129 (R): -0.342 -0.321 ----- ----- ----- -0.568 RESID 130 (D): -1.119 -0.141 ----- -0.431 0.683 0.127 RESID 131 (L): 1.313 -0.175 ----- ----- ----- 0.624 RESID 132 (I): 0.841 -0.193 ----- 0.331 -0.121 0.598 RESID 133 (Q): 2.168 -0.067 ----- 0.161 -0.415 0.283 RESID 134 (Q): 1.263 -0.213 ----- 1.669 0.462 0.491 RESID 135 (L): -0.826 -0.492 -0.601 0.911 0.117 0.337 RESID 136 (S): -1.727 -0.185 ----- 1.517 0.149 0.026 RESID 137 (M): -1.775 -0.090 1.531 -0.370 -0.091 0.546 RESID 138 (R): 1.376 -0.183 1.125 0.387 -0.455 0.200 RESID 139 (L): 0.946 -0.204 0.134 -0.694 0.307 -0.064 RESID 140 (Q): -0.252 -0.805 -0.686 0.351 -0.476 0.390 RESID 141 (A): -4.644 -0.361 1.156 0.394 -0.154 -0.628 RESID 142 (L): 1.077 -0.459 0.734 0.727 -1.116 -0.216 RESID 143 (T): -0.997 -0.045 -0.576 -0.384 -0.819 -0.382 RESID 144 (P): ----- -0.085 ----- -0.090 0.139 ----- RESID 145 (A): -3.065 0.084 ----- -0.395 -0.200 -0.406 RESID 146 (Q): 0.349 -0.024 1.114 -0.421 -0.030 0.108 RESID 147 (L): 1.307 -0.112 -0.632 0.255 -1.251 0.128 RESID 148 (D): 0.350 0.087 1.060 -1.125 -0.982 0.148 RESID 149 (E): 1.464 0.076 -0.325 -0.335 -0.415 -0.694 RESID 150 (A): -0.259 0.178 1.043 -0.341 -0.590 0.271 RESID 151 (Q): 1.806 -0.220 -0.442 0.835 -0.437 0.557 RESID 152 (R): -0.550 0.138 1.934 -0.029 -0.091 -0.164 RESID 153 (Q): 0.960 -0.054 0.763 -0.018 -0.249 -0.323 RESID 154 (A): 0.151 0.062 1.218 0.071 0.553 0.811 RESID 155 (E): 1.075 -0.172 2.612 -0.067 -0.361 0.422 RESID 156 (A): -0.299 0.028 1.132 -0.597 -0.730 -0.448 RESID 157 (K): 1.732 0.009 -0.081 -0.710 -0.895 -0.154 RESID 158 (A): -1.305 0.009 ----- -0.640 -0.289 -0.191 RESID 159 (K): -0.366 -0.116 ----- 0.035 0.033 0.112 RESID 160 (A): -1.561 0.064 ----- -0.833 -0.231 -0.401 RESID 161 (E): -0.032 0.022 ----- -1.121 0.238 -0.181 RESID 162 (A): -0.114 -0.020 0.745 -0.976 -0.134 0.272 RESID 163 (E): 0.736 -0.066 -3.724 -1.131 -0.404 -0.056 RESID 164 (A): 0.468 -0.143 -1.928 -0.490 -0.763 -0.201 RESID 165 (L): -0.086 -0.068 2.680 -0.049 -0.803 0.202 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 154 Average Difference: 0.043 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 169 Average Difference: 0.108 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 127 Average Difference: -0.070 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 149 Average Difference: 0.135 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 141 Average Difference: 0.224 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 156 Average Difference: -0.028 +/- 0.426 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.513 -0.203 RESID 2 (T): CA 61.706 61.706 62.466 -0.760 RESID 2 (T): CB 69.609 69.609 69.371 0.239 RESID 3 (S): N 118.064 118.064 122.416 -4.352 RESID 3 (S): HA 4.359 4.359 4.741 -0.382 RESID 3 (S): CA 58.304 58.304 57.668 0.636 RESID 3 (S): CB 63.690 63.690 63.911 -0.221 RESID 3 (S): H 8.353 8.353 8.432 -0.079 RESID 4 (G): N 110.234 110.234 112.868 -2.634 RESID 4 (G): C 173.807 173.807 172.964 0.843 RESID 4 (G): CA 45.102 45.102 44.852 0.251 RESID 4 (G): H 8.297 8.297 8.617 -0.320 RESID 5 (F): N 119.802 119.802 119.565 0.237 RESID 5 (F): HA 4.455 4.455 4.790 -0.335 RESID 5 (F): C 175.572 175.572 174.543 1.029 RESID 5 (F): CA 57.673 57.673 56.936 0.737 RESID 5 (F): CB 39.368 39.368 42.072 -2.704 RESID 5 (F): H 8.001 8.001 7.634 0.367 RESID 6 (Q): N 121.797 121.797 121.847 -0.050 RESID 6 (Q): HA 4.152 4.152 4.659 -0.507 RESID 6 (Q): C 175.394 175.394 175.877 -0.483 RESID 6 (Q): CA 55.373 55.373 54.607 0.766 RESID 6 (Q): CB 29.344 29.344 29.858 -0.514 RESID 6 (Q): H 8.126 8.126 8.391 -0.265 RESID 7 (L): N 123.090 123.090 117.869 5.221 RESID 7 (L): HA 4.173 4.173 4.574 -0.401 RESID 7 (L): C 177.178 177.178 176.749 0.429 RESID 7 (L): CA 54.949 54.949 55.288 -0.339 RESID 7 (L): CB 42.091 42.091 42.310 -0.219 RESID 7 (L): H 8.069 8.069 8.244 -0.175 RESID 8 (R): N 121.287 121.287 119.997 1.290 RESID 8 (R): HA 4.212 4.212 4.653 -0.441 RESID 8 (R): C 176.619 176.619 176.452 0.167 RESID 8 (R): CA 55.897 55.897 55.173 0.724 RESID 8 (R): CB 30.661 30.661 31.313 -0.652 RESID 8 (R): H 8.186 8.186 8.440 -0.254 RESID 9 (G): N 109.515 109.515 108.354 1.161 RESID 9 (G): C 174.132 174.132 174.392 -0.260 RESID 9 (G): CA 45.028 45.028 44.601 0.427 RESID 9 (G): H 8.300 8.300 8.302 -0.002 RESID 10 (L): N 121.183 121.183 122.308 -1.125 RESID 10 (L): HA 4.198 4.198 4.470 -0.272 RESID 10 (L): C 178.097 178.097 176.855 1.242 RESID 10 (L): CA 55.038 55.038 55.037 0.001 RESID 10 (L): CB 42.136 42.136 40.430 1.706 RESID 10 (L): H 8.073 8.073 8.184 -0.111 RESID 11 (G): N 108.847 108.847 111.692 -2.845 RESID 11 (G): C 174.052 174.052 174.171 -0.119 RESID 11 (G): CA 45.232 45.232 45.308 -0.076 RESID 11 (G): H 8.336 8.336 8.547 -0.211 RESID 12 (D): N 120.222 120.222 119.799 0.423 RESID 12 (D): HA 4.468 4.468 4.854 -0.386 RESID 12 (D): C 176.006 176.006 174.720 1.286 RESID 12 (D): CA 54.242 54.242 53.332 0.910 RESID 12 (D): CB 41.060 41.060 42.961 -1.901 RESID 12 (D): H 8.022 8.022 7.934 0.088 RESID 13 (A): N 123.447 123.447 122.979 0.468 RESID 13 (A): HA 4.162 4.162 4.560 -0.398 RESID 13 (A): C 177.090 177.090 176.422 0.668 RESID 13 (A): CA 52.277 52.277 51.137 1.140 RESID 13 (A): CB 19.080 19.080 20.184 -1.104 RESID 13 (A): H 7.995 7.995 8.225 -0.230 RESID 14 (Q): N 118.303 118.303 120.151 -1.848 RESID 14 (Q): HA 4.168 4.168 4.506 -0.338 RESID 14 (Q): C 175.612 175.612 174.693 0.919 RESID 14 (Q): CA 55.507 55.507 55.552 -0.045 RESID 14 (Q): CB 29.694 29.694 29.411 0.283 RESID 14 (Q): H 8.059 8.059 8.228 -0.169 RESID 15 (F): N 120.772 120.772 121.728 -0.956 RESID 15 (F): HA 4.478 4.478 4.781 -0.303 RESID 15 (F): C 175.191 175.191 175.978 -0.787 RESID 15 (F): CA 57.533 57.533 56.745 0.788 RESID 15 (F): CB 39.711 39.711 39.998 -0.287 RESID 15 (F): H 8.393 8.393 8.457 -0.064 RESID 16 (A): N 124.369 124.369 124.294 0.075 RESID 16 (A): HA 4.280 4.280 4.319 -0.039 RESID 16 (A): C 178.344 178.344 177.099 1.245 RESID 16 (A): CA 52.709 52.709 53.480 -0.771 RESID 16 (A): CB 19.694 19.694 19.123 0.570 RESID 16 (A): H 8.360 8.360 8.608 -0.248 RESID 17 (L): N 118.975 118.975 118.997 -0.022 RESID 17 (L): HA 4.152 4.152 4.453 -0.301 RESID 17 (L): C 175.721 175.721 177.019 -1.298 RESID 17 (L): CA 54.861 54.861 54.885 -0.024 RESID 17 (L): CB 42.144 42.144 41.797 0.347 RESID 17 (L): H 8.024 8.024 8.204 -0.180 RESID 18 (K): N 119.377 119.377 119.032 0.345 RESID 18 (K): HA 4.270 4.270 4.437 -0.167 RESID 18 (K): C 176.878 176.878 175.456 1.422 RESID 18 (K): CA 56.104 56.104 56.271 -0.167 RESID 18 (K): CB 33.190 33.190 33.665 -0.475 RESID 18 (K): H 8.336 8.336 8.518 -0.182 RESID 19 (E): N 116.692 116.692 118.991 -2.299 RESID 19 (E): HA 5.536 5.536 5.614 -0.078 RESID 19 (E): C 174.309 174.309 174.803 -0.494 RESID 19 (E): CA 54.139 54.139 54.971 -0.832 RESID 19 (E): CB 33.104 33.104 32.974 0.130 RESID 19 (E): H 7.583 7.583 7.682 -0.099 RESID 20 (I): N 118.582 118.582 121.889 -3.307 RESID 20 (I): HA 4.134 4.134 4.560 -0.426 RESID 20 (I): C 170.838 170.838 172.929 -2.091 RESID 20 (I): CA 59.802 59.802 59.844 -0.042 RESID 20 (I): CB 41.892 41.892 42.446 -0.554 RESID 20 (I): H 8.576 8.576 8.421 0.155 RESID 21 (D): N 124.133 124.133 125.196 -1.063 RESID 21 (D): HA 4.911 4.911 5.041 -0.130 RESID 21 (D): C 175.743 175.743 175.099 0.644 RESID 21 (D): CA 52.395 52.395 52.533 -0.138 RESID 21 (D): CB 42.369 42.369 43.539 -1.170 RESID 21 (D): H 7.474 7.474 7.954 -0.480 RESID 22 (V): N 124.603 124.603 119.734 4.869 RESID 22 (V): HA 4.875 4.875 4.394 0.481 RESID 22 (V): C 173.856 173.856 174.440 -0.584 RESID 22 (V): CA 61.099 61.099 60.990 0.109 RESID 22 (V): CB 33.753 33.753 31.334 2.420 RESID 22 (V): H 7.617 7.617 8.273 -0.656 RESID 23 (S): N 120.815 120.815 124.797 -3.982 RESID 23 (S): HA 4.492 4.492 4.924 -0.432 RESID 23 (S): C 173.878 173.878 172.930 0.948 RESID 23 (S): CA 56.950 56.950 57.120 -0.170 RESID 23 (S): CB 65.420 65.420 66.552 -1.132 RESID 23 (S): H 8.836 8.836 8.877 -0.041 RESID 24 (A): HA 4.772 4.772 4.875 -0.103 RESID 24 (A): CA 51.198 51.198 50.591 0.607 RESID 24 (A): CB 22.581 22.581 20.898 1.683 RESID 24 (A): H 8.473 8.473 8.642 -0.169 RESID 25 (R): N 119.634 119.634 120.276 -0.642 RESID 25 (R): HA 4.233 4.233 4.433 -0.200 RESID 25 (R): H 8.114 8.114 8.414 -0.300 RESID 27 (A): HA 4.216 4.216 4.706 -0.490 RESID 27 (A): CA 52.094 52.094 51.604 0.490 RESID 27 (A): CB 19.777 19.777 20.880 -1.103 RESID 27 (A): H 7.639 7.639 7.940 -0.301 RESID 28 (Y): N 120.159 120.159 117.268 2.891 RESID 28 (Y): HA 4.565 4.565 4.712 -0.147 RESID 28 (Y): CA 56.894 56.894 56.812 0.082 RESID 28 (Y): CB 37.977 37.977 37.942 0.035 RESID 28 (Y): H 8.322 8.322 8.166 0.156 RESID 29 (G): N 121.412 121.412 110.873 10.539 RESID 29 (G): CA 38.585 38.585 45.239 -6.654 RESID 29 (G): H 7.987 7.987 8.546 -0.559 RESID 30 (P): HA 4.130 4.130 4.373 -0.243 RESID 30 (P): CA 64.975 64.975 62.878 2.097 RESID 30 (P): CB 31.632 31.632 31.969 -0.337 RESID 31 (T): N 114.835 114.835 114.795 0.040 RESID 31 (T): HA 3.545 3.545 3.971 -0.426 RESID 31 (T): CA 66.623 66.623 64.844 1.780 RESID 31 (T): CB 67.322 67.322 68.644 -1.322 RESID 31 (T): H 7.504 7.504 8.684 -1.180 RESID 32 (V): HA 3.188 3.188 3.720 -0.532 RESID 32 (V): CA 66.662 66.662 65.106 1.556 RESID 32 (V): CB 31.100 31.100 31.698 -0.598 RESID 33 (R): N 118.871 118.871 120.010 -1.139 RESID 33 (R): H 7.705 7.705 8.264 -0.559 RESID 35 (L): N 122.452 122.452 122.295 0.157 RESID 35 (L): HA 3.913 3.913 3.950 -0.037 RESID 35 (L): CA 57.953 57.953 58.147 -0.194 RESID 35 (L): CB 41.577 41.577 41.761 -0.184 RESID 35 (L): H 8.414 8.414 7.499 0.915 RESID 36 (K): N 118.602 118.602 119.022 -0.420 RESID 36 (K): HA 3.629 3.629 3.751 -0.122 RESID 36 (K): C 177.646 177.646 178.602 -0.956 RESID 36 (K): CA 61.032 61.032 60.069 0.963 RESID 36 (K): CB 32.121 32.121 32.143 -0.022 RESID 36 (K): H 8.346 8.346 7.794 0.552 RESID 37 (E): N 116.535 116.535 118.570 -2.035 RESID 37 (E): HA 3.938 3.938 3.998 -0.060 RESID 37 (E): C 178.917 178.917 178.935 -0.018 RESID 37 (E): CA 59.299 59.299 59.645 -0.346 RESID 37 (E): CB 29.525 29.525 29.633 -0.108 RESID 37 (E): H 7.882 7.882 7.825 0.057 RESID 38 (T): N 115.777 115.777 117.361 -1.584 RESID 38 (T): HA 3.885 3.885 3.907 -0.022 RESID 38 (T): C 177.078 177.078 176.945 0.133 RESID 38 (T): CA 67.083 67.083 66.602 0.481 RESID 38 (T): CB 68.602 68.602 68.759 -0.157 RESID 38 (T): H 7.840 7.840 8.249 -0.409 RESID 39 (L): N 122.781 122.781 120.578 2.203 RESID 39 (L): HA 3.608 3.608 3.800 -0.192 RESID 39 (L): C 179.367 179.367 178.423 0.944 RESID 39 (L): CA 58.165 58.165 57.830 0.335 RESID 39 (L): CB 40.534 40.534 41.501 -0.967 RESID 39 (L): H 8.194 8.194 8.469 -0.275 RESID 40 (E): N 120.310 120.310 120.397 -0.087 RESID 40 (E): HA 4.336 4.336 4.318 0.018 RESID 40 (E): C 177.682 177.682 179.906 -2.224 RESID 40 (E): H 8.438 8.438 8.585 -0.147 RESID 41 (N): N 118.529 118.529 117.857 0.672 RESID 41 (N): HA 4.474 4.474 4.637 -0.163 RESID 41 (N): C 176.560 176.560 176.098 0.462 RESID 41 (N): CA 55.122 55.122 55.275 -0.153 RESID 41 (N): CB 38.070 38.070 38.656 -0.586 RESID 41 (N): H 8.194 8.194 8.475 -0.281 RESID 42 (S): N 114.049 114.049 113.815 0.234 RESID 42 (S): HA 4.528 4.528 4.626 -0.098 RESID 42 (S): C 173.557 173.557 174.918 -1.361 RESID 42 (S): CA 58.546 58.546 57.538 1.008 RESID 42 (S): CB 64.011 64.011 63.973 0.038 RESID 42 (S): H 7.498 7.498 7.465 0.033 RESID 43 (G): N 106.802 106.802 109.471 -2.669 RESID 43 (G): C 173.686 173.686 174.472 -0.786 RESID 43 (G): CA 45.214 45.214 45.312 -0.097 RESID 43 (G): H 7.611 7.611 7.709 -0.098 RESID 44 (V): N 122.979 122.979 122.526 0.453 RESID 44 (V): HA 3.568 3.568 3.893 -0.325 RESID 44 (V): C 174.252 174.252 174.995 -0.743 RESID 44 (V): CA 61.475 61.475 63.217 -1.742 RESID 44 (V): CB 32.304 32.304 32.272 0.032 RESID 44 (V): H 7.590 7.590 7.590 0.000 RESID 45 (K): N 126.342 126.342 126.129 0.213 RESID 45 (K): HA 4.194 4.194 4.548 -0.354 RESID 45 (K): C 175.256 175.256 174.614 0.642 RESID 45 (K): CA 55.634 55.634 55.294 0.340 RESID 45 (K): CB 32.767 32.767 33.835 -1.068 RESID 45 (K): H 7.809 7.809 8.389 -0.580 RESID 46 (V): N 128.519 128.519 126.433 2.086 RESID 46 (V): HA 5.094 5.094 5.075 0.019 RESID 46 (V): C 176.486 176.486 175.993 0.493 RESID 46 (V): CA 60.630 60.630 61.277 -0.647 RESID 46 (V): CB 30.644 30.644 33.057 -2.413 RESID 46 (V): H 8.546 8.546 8.658 -0.112 RESID 47 (T): N 122.092 122.092 119.902 2.190 RESID 47 (T): HA 4.745 4.745 4.785 -0.040 RESID 47 (T): C 173.200 173.200 174.266 -1.066 RESID 47 (T): CA 58.111 58.111 58.666 -0.555 RESID 47 (T): CB 68.945 68.945 71.209 -2.264 RESID 47 (T): H 8.209 8.209 8.306 -0.097 RESID 48 (S): N 121.789 121.789 116.686 5.103 RESID 48 (S): HA 4.182 4.182 4.676 -0.494 RESID 48 (S): CA 59.922 59.922 59.818 0.104 RESID 48 (S): CB 62.687 62.687 63.929 -1.242 RESID 48 (S): H 8.488 8.488 8.474 0.014 RESID 49 (N): N 117.861 117.861 118.872 -1.011 RESID 49 (N): HA 4.619 4.619 4.859 -0.240 RESID 49 (N): CA 52.669 52.669 52.152 0.517 RESID 49 (N): CB 38.134 38.134 39.136 -1.002 RESID 49 (N): H 7.971 7.971 7.728 0.243 RESID 50 (A): N 122.951 122.951 122.476 0.475 RESID 50 (A): HA 4.150 4.150 4.289 -0.139 RESID 50 (A): C 175.233 175.233 176.711 -1.478 RESID 50 (A): CA 50.398 50.398 50.808 -0.410 RESID 50 (A): CB 18.450 18.450 18.701 -0.251 RESID 50 (A): H 6.921 6.921 7.745 -0.824 RESID 51 (P): HA 4.028 4.028 4.241 -0.213 RESID 51 (P): CA 63.151 63.151 63.556 -0.405 RESID 51 (P): CB 31.212 31.212 32.134 -0.922 RESID 52 (Y): N 112.004 112.004 115.412 -3.408 RESID 52 (Y): HA 5.101 5.101 5.268 -0.167 RESID 52 (Y): C 174.249 174.249 174.200 0.049 RESID 52 (Y): CA 55.799 55.799 56.700 -0.901 RESID 52 (Y): CB 40.342 40.342 41.603 -1.261 RESID 52 (Y): H 6.445 6.445 7.467 -1.022 RESID 53 (H): N 118.392 118.392 121.476 -3.084 RESID 53 (H): HA 4.968 4.968 4.906 0.062 RESID 53 (H): C 173.140 173.140 173.456 -0.316 RESID 53 (H): CA 53.622 53.622 54.679 -1.057 RESID 53 (H): CB 29.736 29.736 33.145 -3.409 RESID 53 (H): H 9.062 9.062 8.945 0.117 RESID 54 (L): N 127.637 127.637 128.710 -1.073 RESID 54 (L): HA 4.970 4.970 5.170 -0.200 RESID 54 (L): C 173.710 173.710 174.818 -1.108 RESID 54 (L): CA 54.094 54.094 52.713 1.381 RESID 54 (L): CB 42.933 42.933 43.685 -0.752 RESID 54 (L): H 9.400 9.400 8.050 1.350 RESID 55 (V): N 127.777 127.777 125.002 2.775 RESID 55 (V): HA 4.471 4.471 5.101 -0.630 RESID 55 (V): C 176.429 176.429 175.175 1.254 RESID 55 (V): CA 60.351 60.351 60.134 0.217 RESID 55 (V): CB 33.745 33.745 32.725 1.020 RESID 55 (V): H 9.320 9.320 8.677 0.643 RESID 56 (L): N 126.821 126.821 129.137 -2.316 RESID 56 (L): HA 4.472 4.472 4.839 -0.367 RESID 56 (L): C 175.541 175.541 176.991 -1.450 RESID 56 (L): CA 54.196 54.196 54.941 -0.745 RESID 56 (L): CB 39.330 39.330 40.805 -1.475 RESID 56 (L): H 8.955 8.955 9.034 -0.079 RESID 57 (V): N 125.958 125.958 124.244 1.714 RESID 57 (V): HA 3.651 3.651 3.842 -0.191 RESID 57 (V): C 175.937 175.937 175.515 0.422 RESID 57 (V): CA 65.134 65.134 65.584 -0.450 RESID 57 (V): CB 32.593 32.593 32.316 0.277 RESID 57 (V): H 8.442 8.442 8.761 -0.319 RESID 58 (R): N 115.546 115.546 117.584 -2.038 RESID 58 (R): HA 4.490 4.490 4.480 0.010 RESID 58 (R): C 173.341 173.341 173.354 -0.013 RESID 58 (R): CA 57.178 57.178 56.336 0.842 RESID 58 (R): CB 33.209 33.209 32.428 0.781 RESID 58 (R): H 7.449 7.449 7.527 -0.078 RESID 59 (E): N 125.444 125.444 126.241 -0.797 RESID 59 (E): HA 4.541 4.541 5.241 -0.700 RESID 59 (E): C 174.245 174.245 174.525 -0.280 RESID 59 (E): CA 54.957 54.957 54.284 0.673 RESID 59 (E): CB 32.329 32.329 30.788 1.541 RESID 59 (E): H 8.128 8.128 8.470 -0.342 RESID 60 (D): N 124.104 124.104 124.210 -0.106 RESID 60 (D): HA 5.012 5.012 5.043 -0.031 RESID 60 (D): C 174.654 174.654 174.168 0.486 RESID 60 (D): CA 53.142 53.142 53.146 -0.004 RESID 60 (D): CB 44.827 44.827 44.299 0.528 RESID 60 (D): H 8.773 8.773 8.993 -0.220 RESID 61 (N): N 122.730 122.730 116.325 6.405 RESID 61 (N): HA 5.374 5.374 5.284 0.090 RESID 61 (N): CA 52.700 52.700 53.081 -0.381 RESID 61 (N): CB 41.045 41.045 40.666 0.379 RESID 61 (N): H 8.577 8.577 8.485 0.092 RESID 62 (Q): N 120.643 120.643 121.240 -0.597 RESID 62 (Q): HA 5.380 5.380 4.428 0.952 RESID 62 (Q): C 174.863 174.863 174.930 -0.067 RESID 62 (Q): H 8.751 8.751 9.001 -0.250 RESID 63 (Q): N 122.150 122.150 121.070 1.080 RESID 63 (Q): HA 5.290 5.290 4.402 0.888 RESID 63 (Q): C 174.012 174.012 175.010 -0.998 RESID 63 (Q): CA 54.792 54.792 55.356 -0.564 RESID 63 (Q): CB 31.672 31.672 30.258 1.414 RESID 63 (Q): H 8.645 8.645 8.534 0.111 RESID 64 (R): N 122.735 122.735 125.600 -2.865 RESID 64 (R): HA 4.785 4.785 4.779 0.006 RESID 64 (R): C 174.956 174.956 174.722 0.234 RESID 64 (R): H 8.752 8.752 8.086 0.666 RESID 65 (T): N 119.873 119.873 115.292 4.581 RESID 65 (T): HA 4.380 4.380 5.154 -0.774 RESID 65 (T): C 174.269 174.269 175.034 -0.765 RESID 65 (T): CA 62.358 62.358 61.039 1.319 RESID 65 (T): CB 69.224 69.224 69.708 -0.484 RESID 65 (T): H 8.724 8.724 8.288 0.436 RESID 66 (V): N 124.436 124.436 119.490 4.946 RESID 66 (V): HA 3.990 3.990 4.503 -0.513 RESID 66 (V): C 175.264 175.264 175.200 0.064 RESID 66 (V): CA 61.905 61.905 60.680 1.225 RESID 66 (V): CB 33.196 33.196 31.921 1.275 RESID 66 (V): H 8.432 8.432 8.271 0.161 RESID 67 (S): N 115.742 115.742 113.670 2.072 RESID 67 (S): HA 4.390 4.390 4.156 0.234 RESID 67 (S): C 173.446 173.446 173.331 0.115 RESID 67 (S): CA 57.238 57.238 60.198 -2.960 RESID 67 (S): CB 63.944 63.944 62.836 1.108 RESID 67 (S): H 7.786 7.786 7.456 0.330 RESID 68 (Y): N 122.316 122.316 121.680 0.636 RESID 68 (Y): HA 4.637 4.637 4.763 -0.126 RESID 68 (Y): C 176.250 176.250 175.537 0.713 RESID 68 (Y): CA 57.300 57.300 56.601 0.699 RESID 68 (Y): CB 39.203 39.203 40.874 -1.671 RESID 68 (Y): H 8.319 8.319 8.483 -0.164 RESID 69 (T): N 115.073 115.073 118.130 -3.057 RESID 69 (T): HA 4.183 4.183 4.107 0.076 RESID 69 (T): C 175.237 175.237 174.017 1.220 RESID 69 (T): CA 61.799 61.799 62.502 -0.703 RESID 69 (T): CB 69.556 69.556 66.739 2.817 RESID 69 (T): H 8.396 8.396 7.829 0.567 RESID 70 (G): N 110.945 110.945 113.223 -2.278 RESID 70 (G): C 174.230 174.230 173.197 1.033 RESID 70 (G): CA 45.537 45.537 45.428 0.109 RESID 70 (G): H 8.011 8.011 7.849 0.162 RESID 71 (S): N 114.877 114.877 115.869 -0.992 RESID 71 (S): HA 4.310 4.310 4.797 -0.487 RESID 71 (S): C 174.328 174.328 174.366 -0.038 RESID 71 (S): CA 57.934 57.934 58.118 -0.184 RESID 71 (S): CB 63.469 63.469 63.626 -0.157 RESID 71 (S): H 7.956 7.956 8.382 -0.426 RESID 72 (A): N 124.801 124.801 125.382 -0.581 RESID 72 (A): HA 4.153 4.153 4.708 -0.555 RESID 72 (A): C 177.606 177.606 176.527 1.079 RESID 72 (A): CA 52.640 52.640 51.431 1.209 RESID 72 (A): CB 18.699 18.699 20.256 -1.558 RESID 72 (A): H 8.275 8.275 7.894 0.381 RESID 73 (R): N 117.620 117.620 117.480 0.140 RESID 73 (R): HA 4.171 4.171 4.699 -0.528 RESID 73 (R): C 176.083 176.083 177.294 -1.211 RESID 73 (R): CA 55.869 55.869 55.690 0.179 RESID 73 (R): CB 30.504 30.504 30.311 0.193 RESID 73 (R): H 7.976 7.976 8.203 -0.227 RESID 74 (G): N 108.468 108.468 109.876 -1.408 RESID 74 (G): C 172.603 172.603 174.417 -1.814 RESID 74 (G): H 7.846 7.846 7.804 0.042 RESID 75 (A): N 123.096 123.096 121.459 1.637 RESID 75 (A): HA 4.283 4.283 4.674 -0.391 RESID 75 (A): CA 51.829 51.829 51.457 0.372 RESID 75 (A): CB 20.165 20.165 18.636 1.529 RESID 75 (A): H 8.083 8.083 7.981 0.102 RESID 76 (E): N 119.605 119.605 119.250 0.355 RESID 76 (E): HA 4.324 4.324 4.296 0.028 RESID 76 (E): C 175.019 175.019 176.691 -1.672 RESID 76 (E): H 7.982 7.982 8.292 -0.310 RESID 77 (F): N 121.913 121.913 121.247 0.666 RESID 77 (F): HA 5.114 5.114 4.706 0.408 RESID 77 (F): C 173.621 173.621 173.762 -0.141 RESID 77 (F): CA 55.713 55.713 57.999 -2.286 RESID 77 (F): CB 42.341 42.341 40.618 1.723 RESID 77 (F): H 8.884 8.884 7.838 1.046 RESID 78 (E): N 121.292 121.292 128.495 -7.203 RESID 78 (E): HA 4.945 4.945 4.664 0.281 RESID 78 (E): C 175.562 175.562 173.970 1.592 RESID 78 (E): CA 54.596 54.596 54.962 -0.366 RESID 78 (E): CB 33.447 33.447 34.253 -0.806 RESID 78 (E): H 9.108 9.108 7.876 1.232 RESID 79 (L): N 131.195 131.195 125.965 5.230 RESID 79 (L): HA 5.170 5.170 4.869 0.301 RESID 79 (L): C 175.730 175.730 175.985 -0.255 RESID 79 (L): CA 53.741 53.741 53.406 0.335 RESID 79 (L): CB 43.627 43.627 44.912 -1.285 RESID 79 (L): H 9.534 9.534 9.032 0.502 RESID 80 (T): N 116.461 116.461 118.658 -2.197 RESID 80 (T): HA 5.072 5.072 5.079 -0.007 RESID 80 (T): C 173.854 173.854 172.860 0.994 RESID 80 (T): CA 61.613 61.613 61.486 0.127 RESID 80 (T): CB 71.007 71.007 70.961 0.046 RESID 80 (T): H 8.533 8.533 8.079 0.454 RESID 81 (N): N 127.035 127.035 124.654 2.381 RESID 81 (N): HA 5.582 5.582 5.363 0.219 RESID 81 (N): C 173.309 173.309 173.859 -0.550 RESID 81 (N): CA 51.878 51.878 51.911 -0.033 RESID 81 (N): CB 42.000 42.000 42.273 -0.273 RESID 81 (N): H 8.817 8.817 9.157 -0.340 RESID 82 (T): N 118.340 118.340 120.994 -2.654 RESID 82 (T): HA 5.222 5.222 4.894 0.328 RESID 82 (T): C 174.330 174.330 173.018 1.312 RESID 82 (T): CA 60.911 60.911 61.905 -0.994 RESID 82 (T): CB 71.607 71.607 70.680 0.927 RESID 82 (T): H 8.594 8.594 9.085 -0.491 RESID 83 (I): N 122.912 122.912 128.112 -5.200 RESID 83 (I): HA 4.900 4.900 4.404 0.496 RESID 83 (I): C 174.633 174.633 173.924 0.709 RESID 83 (I): CA 60.624 60.624 60.085 0.539 RESID 83 (I): CB 42.031 42.031 38.916 3.115 RESID 83 (I): H 8.867 8.867 9.155 -0.288 RESID 84 (N): N 126.491 126.491 125.581 0.910 RESID 84 (N): HA 5.207 5.207 4.873 0.334 RESID 84 (N): C 173.972 173.972 173.869 0.103 RESID 84 (N): CA 52.704 52.704 51.823 0.881 RESID 84 (N): CB 40.130 40.130 41.382 -1.252 RESID 84 (N): H 8.782 8.782 8.207 0.575 RESID 85 (Y): N 120.162 120.162 120.389 -0.227 RESID 85 (Y): HA 5.731 5.731 5.582 0.149 RESID 85 (Y): C 172.303 172.303 173.269 -0.966 RESID 85 (Y): CA 55.193 55.193 55.437 -0.244 RESID 85 (Y): CB 42.431 42.431 41.680 0.751 RESID 85 (Y): H 8.895 8.895 8.687 0.208 RESID 86 (E): N 118.783 118.783 119.608 -0.825 RESID 86 (E): HA 5.003 5.003 4.935 0.068 RESID 86 (E): C 175.468 175.468 174.697 0.771 RESID 86 (E): CA 53.763 53.763 54.184 -0.421 RESID 86 (E): CB 33.572 33.572 34.769 -1.197 RESID 86 (E): H 9.161 9.161 8.821 0.340 RESID 87 (I): N 119.716 119.716 124.586 -4.870 RESID 87 (I): HA 5.164 5.164 5.109 0.055 RESID 87 (I): C 174.776 174.776 174.917 -0.141 RESID 87 (I): CA 59.359 59.359 58.241 1.118 RESID 87 (I): CB 37.917 37.917 37.766 0.151 RESID 87 (I): H 8.490 8.490 9.196 -0.706 RESID 88 (V): N 129.762 129.762 128.090 1.672 RESID 88 (V): HA 4.742 4.742 4.673 0.069 RESID 88 (V): C 176.193 176.193 175.969 0.224 RESID 88 (V): CA 60.898 60.898 61.350 -0.452 RESID 88 (V): CB 35.056 35.056 32.568 2.488 RESID 88 (V): H 9.662 9.662 8.728 0.934 RESID 89 (G): N 114.762 114.762 116.355 -1.593 RESID 89 (G): C 173.163 173.163 173.176 -0.013 RESID 89 (G): CA 43.544 43.544 43.929 -0.385 RESID 89 (G): H 8.925 8.925 9.169 -0.244 RESID 90 (A): N 125.419 125.419 122.659 2.760 RESID 90 (A): HA 4.220 4.220 4.520 -0.300 RESID 90 (A): C 178.666 178.666 177.143 1.523 RESID 90 (A): CA 52.315 52.315 51.471 0.844 RESID 90 (A): CB 18.586 18.586 20.614 -2.028 RESID 90 (A): H 8.218 8.218 8.356 -0.138 RESID 91 (N): N 114.731 114.731 117.172 -2.441 RESID 91 (N): HA 4.171 4.171 4.371 -0.200 RESID 91 (N): C 173.716 173.716 174.430 -0.714 RESID 91 (N): CA 54.306 54.306 54.355 -0.049 RESID 91 (N): CB 36.930 36.930 36.938 -0.008 RESID 91 (N): H 8.834 8.834 8.978 -0.144 RESID 92 (D): N 110.149 110.149 112.881 -2.732 RESID 92 (D): HA 3.812 3.812 4.167 -0.355 RESID 92 (D): C 175.028 175.028 175.112 -0.084 RESID 92 (D): CA 55.519 55.519 55.231 0.288 RESID 92 (D): CB 39.173 39.173 40.128 -0.955 RESID 92 (D): H 8.272 8.272 8.374 -0.102 RESID 93 (L): N 119.334 119.334 121.719 -2.385 RESID 93 (L): HA 4.171 4.171 4.458 -0.287 RESID 93 (L): C 175.940 175.940 176.173 -0.233 RESID 93 (L): CA 54.728 54.728 55.100 -0.372 RESID 93 (L): CB 42.249 42.249 43.263 -1.014 RESID 93 (L): H 7.043 7.043 7.522 -0.479 RESID 94 (V): N 125.271 125.271 126.142 -0.871 RESID 94 (V): HA 3.713 3.713 3.932 -0.219 RESID 94 (V): C 175.993 175.993 175.932 0.061 RESID 94 (V): CA 64.195 64.195 64.222 -0.027 RESID 94 (V): CB 31.253 31.253 31.457 -0.204 RESID 94 (V): H 8.502 8.502 8.554 -0.052 RESID 95 (L): N 127.142 127.142 128.681 -1.539 RESID 95 (L): HA 4.159 4.159 4.465 -0.306 RESID 95 (L): C 177.361 177.361 177.077 0.284 RESID 95 (L): CA 55.684 55.684 55.996 -0.312 RESID 95 (L): CB 42.454 42.454 43.289 -0.835 RESID 95 (L): H 9.377 9.377 8.988 0.389 RESID 96 (M): N 112.901 112.901 117.745 -4.844 RESID 96 (M): HA 4.532 4.532 4.731 -0.199 RESID 96 (M): C 173.518 173.518 173.732 -0.214 RESID 96 (M): CA 54.981 54.981 55.061 -0.080 RESID 96 (M): CB 36.740 36.740 36.001 0.739 RESID 96 (M): H 7.480 7.480 7.584 -0.104 RESID 97 (S): N 115.785 115.785 119.380 -3.595 RESID 97 (S): HA 4.844 4.844 4.805 0.039 RESID 97 (S): C 172.748 172.748 172.971 -0.223 RESID 97 (S): CA 56.707 56.707 57.116 -0.409 RESID 97 (S): CB 64.406 64.406 65.340 -0.934 RESID 97 (S): H 8.326 8.326 8.551 -0.225 RESID 98 (N): N 122.291 122.291 121.019 1.272 RESID 98 (N): HA 4.498 4.498 4.770 -0.272 RESID 98 (N): C 172.093 172.093 172.091 0.002 RESID 98 (N): CA 52.115 52.115 52.678 -0.563 RESID 98 (N): CB 42.543 42.543 41.679 0.864 RESID 98 (N): H 8.071 8.071 8.288 -0.217 RESID 99 (Q): N 117.458 117.458 119.072 -1.614 RESID 99 (Q): HA 5.498 5.498 4.932 0.566 RESID 99 (Q): C 175.264 175.264 174.014 1.250 RESID 99 (Q): CA 54.123 54.123 54.141 -0.018 RESID 99 (Q): CB 32.595 32.595 32.240 0.354 RESID 99 (Q): H 9.254 9.254 8.138 1.116 RESID 100 (V): N 116.230 116.230 117.764 -1.534 RESID 100 (V): HA 4.677 4.677 4.668 0.009 RESID 100 (V): C 173.634 173.634 174.323 -0.689 RESID 100 (V): CA 59.652 59.652 60.526 -0.874 RESID 100 (V): CB 34.169 34.169 35.132 -0.963 RESID 100 (V): H 8.727 8.727 8.653 0.074 RESID 101 (Q): N 122.155 122.155 120.971 1.184 RESID 101 (Q): HA 5.372 5.372 5.167 0.205 RESID 101 (Q): C 173.897 173.897 174.587 -0.690 RESID 101 (Q): CA 54.764 54.764 54.225 0.539 RESID 101 (Q): CB 34.185 34.185 32.722 1.463 RESID 101 (Q): H 8.600 8.600 8.231 0.369 RESID 102 (V): N 121.390 121.390 116.192 5.198 RESID 102 (V): HA 4.478 4.478 4.573 -0.095 RESID 102 (V): C 172.571 172.571 174.566 -1.995 RESID 102 (V): CA 60.239 60.239 60.703 -0.464 RESID 102 (V): CB 35.081 35.081 35.233 -0.152 RESID 102 (V): H 8.599 8.599 8.423 0.176 RESID 103 (Q): N 124.059 124.059 123.874 0.185 RESID 103 (Q): HA 5.609 5.609 5.079 0.530 RESID 103 (Q): C 174.976 174.976 175.182 -0.206 RESID 103 (Q): CA 54.219 54.219 54.762 -0.543 RESID 103 (Q): CB 33.577 33.577 30.574 3.003 RESID 103 (Q): H 8.321 8.321 8.495 -0.174 RESID 104 (K): N 123.508 123.508 125.720 -2.212 RESID 104 (K): HA 4.657 4.657 4.470 0.187 RESID 104 (K): C 174.236 174.236 174.153 0.083 RESID 104 (K): CA 54.326 54.326 54.533 -0.207 RESID 104 (K): CB 37.702 37.702 34.946 2.756 RESID 104 (K): H 8.919 8.919 8.892 0.027 RESID 105 (V): N 121.315 121.315 123.816 -2.501 RESID 105 (V): HA 5.112 5.112 4.333 0.779 RESID 105 (V): C 175.505 175.505 175.085 0.420 RESID 105 (V): CA 60.630 60.630 61.729 -1.099 RESID 105 (V): CB 33.812 33.812 33.255 0.557 RESID 105 (V): H 8.260 8.260 8.298 -0.038 RESID 106 (Y): N 126.079 126.079 128.080 -2.001 RESID 106 (Y): HA 4.810 4.810 4.783 0.027 RESID 106 (Y): C 172.305 172.305 174.647 -2.342 RESID 106 (Y): CA 56.004 56.004 57.174 -1.170 RESID 106 (Y): CB 41.395 41.395 40.456 0.939 RESID 106 (Y): H 9.063 9.063 8.415 0.648 RESID 107 (V): N 122.345 122.345 123.675 -1.330 RESID 107 (V): HA 4.317 4.317 4.278 0.039 RESID 107 (V): H 8.061 8.061 8.239 -0.178 RESID 108 (H): N 126.177 126.177 127.506 -1.329 RESID 108 (H): HA 4.519 4.519 4.785 -0.266 RESID 108 (H): C 173.558 173.558 173.803 -0.245 RESID 108 (H): CA 55.670 55.670 55.916 -0.246 RESID 108 (H): CB 31.110 31.110 31.435 -0.325 RESID 108 (H): H 8.704 8.704 8.377 0.327 RESID 109 (D): N 126.532 126.532 124.229 2.303 RESID 109 (D): HA 4.477 4.477 4.704 -0.227 RESID 109 (D): C 176.580 176.580 175.746 0.834 RESID 109 (D): CA 52.732 52.732 53.338 -0.606 RESID 109 (D): CB 41.649 41.649 40.923 0.726 RESID 109 (D): H 8.189 8.189 8.135 0.054 RESID 110 (E): N 123.526 123.526 121.888 1.638 RESID 110 (E): HA 3.909 3.909 3.965 -0.056 RESID 110 (E): C 176.637 176.637 176.791 -0.154 RESID 110 (E): CA 57.604 57.604 58.928 -1.324 RESID 110 (E): CB 29.328 29.328 29.603 -0.275 RESID 110 (E): H 8.583 8.583 8.405 0.178 RESID 111 (N): N 116.052 116.052 113.623 2.429 RESID 111 (N): HA 4.560 4.560 4.729 -0.169 RESID 111 (N): C 174.960 174.960 175.018 -0.058 RESID 111 (N): CA 53.556 53.556 52.960 0.596 RESID 111 (N): CB 38.658 38.658 38.957 -0.299 RESID 111 (N): H 8.381 8.381 8.382 -0.001 RESID 112 (N): N 118.383 118.383 119.567 -1.184 RESID 112 (N): HA 4.599 4.599 4.758 -0.159 RESID 112 (N): C 175.021 175.021 174.916 0.105 RESID 112 (N): CA 52.453 52.453 52.857 -0.404 RESID 112 (N): CB 38.144 38.144 37.476 0.668 RESID 112 (N): H 7.698 7.698 7.951 -0.253 RESID 113 (L): N 123.168 123.168 123.478 -0.310 RESID 113 (L): HA 4.059 4.059 4.362 -0.303 RESID 113 (L): C 178.231 178.231 177.056 1.175 RESID 113 (L): CA 56.547 56.547 56.647 -0.100 RESID 113 (L): CB 41.602 41.602 42.701 -1.099 RESID 113 (L): H 8.318 8.318 7.740 0.578 RESID 114 (I): N 118.587 118.587 115.773 2.814 RESID 114 (I): HA 3.987 3.987 4.182 -0.195 RESID 114 (I): C 177.277 177.277 177.982 -0.705 RESID 114 (I): CA 61.888 61.888 62.253 -0.365 RESID 114 (I): CB 38.014 38.014 38.047 -0.033 RESID 114 (I): H 7.903 7.903 7.750 0.153 RESID 115 (G): N 110.527 110.527 108.047 2.480 RESID 115 (G): C 175.309 175.309 175.446 -0.137 RESID 115 (G): CA 45.748 45.748 47.310 -1.562 RESID 115 (G): H 8.091 8.091 8.571 -0.480 RESID 116 (S): N 116.817 116.817 116.237 0.580 RESID 116 (S): HA 4.274 4.274 4.057 0.217 RESID 116 (S): C 175.338 175.338 176.472 -1.134 RESID 116 (S): CA 60.457 60.457 60.985 -0.528 RESID 116 (S): CB 63.087 63.087 62.970 0.117 RESID 116 (S): H 8.274 8.274 8.244 0.030 RESID 117 (D): N 121.707 121.707 121.870 -0.163 RESID 117 (D): HA 4.353 4.353 4.371 -0.018 RESID 117 (D): C 178.565 178.565 178.330 0.235 RESID 117 (D): CA 56.480 56.480 57.044 -0.564 RESID 117 (D): CB 40.113 40.113 40.551 -0.438 RESID 117 (D): H 8.478 8.478 7.843 0.635 RESID 118 (Q): N 120.557 120.557 117.576 2.981 RESID 118 (Q): HA 4.009 4.009 4.250 -0.241 RESID 118 (Q): C 176.125 176.125 177.265 -1.140 RESID 118 (Q): CA 58.435 58.435 57.750 0.685 RESID 118 (Q): CB 28.016 28.016 29.161 -1.145 RESID 118 (Q): H 8.000 8.000 7.483 0.517 RESID 119 (E): N 121.093 121.093 120.038 1.055 RESID 119 (E): HA 3.887 3.887 4.163 -0.276 RESID 119 (E): C 178.526 178.526 178.572 -0.046 RESID 119 (E): CA 59.168 59.168 58.410 0.758 RESID 119 (E): CB 29.598 29.598 29.995 -0.397 RESID 119 (E): H 8.154 8.154 7.822 0.332 RESID 120 (A): N 121.017 121.017 122.039 -1.022 RESID 120 (A): HA 3.588 3.588 3.896 -0.308 RESID 120 (A): C 179.194 179.194 179.159 0.035 RESID 120 (A): CA 54.712 54.712 54.810 -0.098 RESID 120 (A): CB 17.532 17.532 17.897 -0.365 RESID 120 (A): H 8.022 8.022 8.559 -0.537 RESID 121 (A): N 119.511 119.511 120.353 -0.842 RESID 121 (A): HA 3.849 3.849 3.975 -0.126 RESID 121 (A): C 176.545 176.545 179.910 -3.365 RESID 121 (A): CA 54.999 54.999 54.790 0.209 RESID 121 (A): CB 17.817 17.817 18.071 -0.254 RESID 121 (A): H 7.716 7.716 8.241 -0.525 RESID 122 (Q): N 119.148 119.148 118.073 1.075 RESID 122 (Q): HA 3.973 3.973 4.016 -0.043 RESID 122 (Q): CA 58.553 58.553 58.670 -0.117 RESID 122 (Q): CB 27.701 27.701 28.675 -0.974 RESID 122 (Q): H 7.938 7.938 8.065 -0.127 RESID 123 (L): N 121.146 121.146 118.174 2.972 RESID 123 (L): HA 3.956 3.956 3.914 0.042 RESID 123 (L): C 179.344 179.344 178.487 0.857 RESID 123 (L): CA 57.763 57.763 57.328 0.435 RESID 123 (L): CB 41.695 41.695 40.659 1.036 RESID 123 (L): H 7.900 7.900 7.258 0.642 RESID 124 (R): N 117.698 117.698 119.806 -2.108 RESID 124 (R): HA 3.876 3.876 4.120 -0.244 RESID 124 (R): C 179.699 179.699 178.687 1.012 RESID 124 (R): CA 59.587 59.587 59.333 0.254 RESID 124 (R): CB 29.571 29.571 29.636 -0.065 RESID 124 (R): H 8.194 8.194 8.237 -0.043 RESID 125 (S): N 115.296 115.296 116.055 -0.759 RESID 125 (S): HA 4.055 4.055 4.187 -0.132 RESID 125 (S): C 179.710 179.710 176.808 2.902 RESID 125 (S): CA 59.360 59.360 61.710 -2.350 RESID 125 (S): CB 62.382 62.382 62.684 -0.302 RESID 125 (S): H 7.784 7.784 8.279 -0.495 RESID 126 (E): N 123.239 123.239 122.695 0.544 RESID 126 (E): HA 3.890 3.890 4.076 -0.186 RESID 126 (E): H 7.961 7.961 7.630 0.331 RESID 127 (M): N 118.440 118.440 119.134 -0.694 RESID 127 (M): HA 3.891 3.891 4.427 -0.536 RESID 127 (M): H 8.409 8.409 8.430 -0.021 RESID 129 (R): N 118.026 118.026 119.241 -1.215 RESID 129 (R): HA 3.848 3.848 4.064 -0.216 RESID 129 (R): H 7.579 7.579 8.408 -0.829 RESID 130 (D): N 120.072 120.072 119.603 0.469 RESID 130 (D): HA 4.262 4.262 4.416 -0.154 RESID 130 (D): CA 57.362 57.362 57.632 -0.270 RESID 130 (D): CB 41.111 41.111 40.628 0.483 RESID 130 (D): H 7.946 7.946 7.756 0.190 RESID 131 (L): N 120.408 120.408 120.062 0.346 RESID 131 (L): HA 3.839 3.839 4.013 -0.174 RESID 131 (L): H 8.212 8.212 7.541 0.671 RESID 132 (I): N 118.499 118.499 118.015 0.484 RESID 132 (I): HA 3.440 3.440 3.706 -0.266 RESID 132 (I): CA 64.309 64.309 64.013 0.296 RESID 132 (I): CB 36.324 36.324 36.552 -0.228 RESID 132 (I): H 8.183 8.183 7.352 0.831 RESID 133 (Q): N 121.151 121.151 119.159 1.992 RESID 133 (Q): HA 3.900 3.900 3.977 -0.077 RESID 133 (Q): CA 59.285 59.285 58.995 0.290 RESID 133 (Q): CB 27.720 27.720 28.081 -0.361 RESID 133 (Q): H 8.224 8.224 7.891 0.333 RESID 134 (Q): N 118.656 118.656 118.165 0.491 RESID 134 (Q): HA 3.898 3.898 4.147 -0.249 RESID 134 (Q): CA 59.616 59.616 57.729 1.887 RESID 134 (Q): CB 29.344 29.344 28.637 0.707 RESID 134 (Q): H 8.377 8.377 7.886 0.491 RESID 135 (L): N 120.442 120.442 121.885 -1.443 RESID 135 (L): HA 3.623 3.623 4.023 -0.400 RESID 135 (L): C 178.231 178.231 178.541 -0.310 RESID 135 (L): CA 58.204 58.204 57.369 0.835 RESID 135 (L): CB 41.891 41.891 41.943 -0.052 RESID 135 (L): H 8.327 8.327 8.196 0.131 RESID 136 (S): N 113.641 113.641 115.001 -1.360 RESID 136 (S): HA 3.840 3.840 3.943 -0.103 RESID 136 (S): CA 62.681 62.681 61.520 1.161 RESID 136 (S): CB 62.853 62.853 63.059 -0.206 RESID 136 (S): H 8.411 8.411 8.372 0.039 RESID 137 (M): N 118.314 118.314 120.391 -2.077 RESID 137 (M): HA 3.962 3.962 4.139 -0.177 RESID 137 (M): C 179.626 179.626 177.712 1.914 RESID 137 (M): CA 58.585 58.585 57.841 0.744 RESID 137 (M): CB 32.167 32.167 32.154 0.013 RESID 137 (M): H 8.069 8.069 7.641 0.428 RESID 138 (R): N 118.991 118.991 119.087 -0.096 RESID 138 (R): HA 3.946 3.946 4.148 -0.202 RESID 138 (R): C 179.878 179.878 178.245 1.633 RESID 138 (R): CA 58.280 58.280 58.490 -0.210 RESID 138 (R): CB 28.946 28.946 29.384 -0.438 RESID 138 (R): H 7.798 7.798 7.628 0.170 RESID 139 (L): N 118.356 118.356 120.924 -2.568 RESID 139 (L): HA 3.910 3.910 3.923 -0.013 RESID 139 (L): C 178.953 178.953 178.831 0.122 RESID 139 (L): CA 56.982 56.982 58.329 -1.347 RESID 139 (L): CB 41.620 41.620 41.767 -0.147 RESID 139 (L): H 7.844 7.844 7.474 0.370 RESID 140 (Q): N 118.057 118.057 117.788 0.269 RESID 140 (Q): HA 3.336 3.336 4.039 -0.703 RESID 140 (Q): C 175.613 175.613 176.825 -1.212 RESID 140 (Q): CA 58.180 58.180 58.235 -0.055 RESID 140 (Q): CB 28.471 28.471 28.646 -0.175 RESID 140 (Q): H 7.957 7.957 7.910 0.047 RESID 141 (A): N 116.954 116.954 121.343 -4.389 RESID 141 (A): HA 4.142 4.142 4.515 -0.373 RESID 141 (A): C 177.784 177.784 176.704 1.080 RESID 141 (A): CA 51.959 51.959 51.689 0.270 RESID 141 (A): CB 19.007 19.007 19.570 -0.563 RESID 141 (A): H 6.866 6.866 7.484 -0.618 RESID 142 (L): N 117.770 117.770 116.389 1.381 RESID 142 (L): HA 4.513 4.513 5.014 -0.501 RESID 142 (L): C 176.673 176.673 175.874 0.799 RESID 142 (L): CA 54.505 54.505 53.833 0.672 RESID 142 (L): CB 43.211 43.211 44.439 -1.228 RESID 142 (L): H 6.987 6.987 7.301 -0.314 RESID 143 (T): N 109.535 109.535 109.710 -0.175 RESID 143 (T): HA 4.781 4.781 4.768 0.013 RESID 143 (T): C 173.488 173.488 174.089 -0.601 RESID 143 (T): CA 57.731 57.731 57.870 -0.139 RESID 143 (T): CB 69.561 69.561 70.370 -0.809 RESID 143 (T): H 7.460 7.460 7.917 -0.457 RESID 144 (P): HA 3.980 3.980 4.050 -0.070 RESID 144 (P): CA 65.546 65.546 65.582 -0.036 RESID 144 (P): CB 31.597 31.597 31.455 0.142 RESID 145 (A): N 117.211 117.211 120.296 -3.085 RESID 145 (A): HA 4.056 4.056 3.964 0.092 RESID 145 (A): CA 55.023 55.023 55.432 -0.409 RESID 145 (A): CB 18.087 18.087 18.293 -0.206 RESID 145 (A): H 7.993 7.993 8.439 -0.446 RESID 146 (Q): N 118.478 118.478 118.412 0.066 RESID 146 (Q): HA 3.963 3.963 4.131 -0.168 RESID 146 (Q): C 179.928 179.928 178.912 1.016 RESID 146 (Q): CA 58.349 58.349 58.768 -0.419 RESID 146 (Q): CB 28.591 28.591 28.614 -0.023 RESID 146 (Q): H 7.718 7.718 7.606 0.112 RESID 147 (L): N 121.575 121.575 119.551 2.024 RESID 147 (L): HA 3.808 3.808 3.953 -0.145 RESID 147 (L): C 178.060 178.060 178.897 -0.837 RESID 147 (L): CA 57.753 57.753 57.655 0.098 RESID 147 (L): CB 40.179 40.179 41.453 -1.274 RESID 147 (L): H 7.731 7.731 7.486 0.245 RESID 148 (D): N 120.271 120.271 119.819 0.452 RESID 148 (D): HA 4.438 4.438 4.385 0.053 RESID 148 (D): C 179.343 179.343 178.880 0.463 RESID 148 (D): CA 57.107 57.107 58.059 -0.953 RESID 148 (D): CB 40.248 40.248 41.239 -0.991 RESID 148 (D): H 8.679 8.679 8.512 0.167 RESID 149 (E): N 120.247 120.247 118.918 1.329 RESID 149 (E): HA 4.112 4.112 4.061 0.051 RESID 149 (E): C 178.408 178.408 178.586 -0.178 RESID 149 (E): CA 58.770 58.770 59.116 -0.346 RESID 149 (E): CB 28.795 28.795 29.324 -0.529 RESID 149 (E): H 7.736 7.736 8.694 -0.958 RESID 150 (A): N 121.954 121.954 122.000 -0.046 RESID 150 (A): HA 4.140 4.140 3.981 0.159 RESID 150 (A): C 180.839 180.839 179.716 1.123 RESID 150 (A): CA 54.787 54.787 54.893 -0.106 RESID 150 (A): CB 17.769 17.769 18.369 -0.600 RESID 150 (A): H 7.992 7.992 7.604 0.388 RESID 151 (Q): N 121.355 121.355 119.295 2.060 RESID 151 (Q): HA 3.823 3.823 4.005 -0.182 RESID 151 (Q): C 177.510 177.510 178.183 -0.673 RESID 151 (Q): CA 59.430 59.430 59.088 0.342 RESID 151 (Q): CB 27.940 27.940 28.609 -0.669 RESID 151 (Q): H 8.782 8.782 8.178 0.604 RESID 152 (R): N 119.576 119.576 119.604 -0.028 RESID 152 (R): HA 4.020 4.020 4.269 -0.249 RESID 152 (R): C 180.673 180.673 179.117 1.556 RESID 152 (R): CA 59.722 59.722 58.842 0.880 RESID 152 (R): CB 30.129 30.129 29.692 0.437 RESID 152 (R): H 8.014 8.014 7.695 0.319 RESID 153 (Q): N 118.474 118.474 119.000 -0.526 RESID 153 (Q): HA 4.013 4.013 4.084 -0.071 RESID 153 (Q): C 178.810 178.810 178.229 0.581 RESID 153 (Q): CA 58.647 58.647 58.761 -0.114 RESID 153 (Q): CB 27.841 27.841 28.215 -0.374 RESID 153 (Q): H 8.281 8.281 8.213 0.068 RESID 154 (A): N 123.366 123.366 123.092 0.274 RESID 154 (A): HA 4.148 4.148 4.052 0.096 RESID 154 (A): C 181.219 181.219 179.767 1.452 RESID 154 (A): CA 54.938 54.938 54.952 -0.014 RESID 154 (A): CB 18.474 18.474 18.068 0.406 RESID 154 (A): H 8.379 8.379 7.881 0.498 RESID 155 (E): N 119.814 119.814 119.469 0.345 RESID 155 (E): HA 3.852 3.852 3.939 -0.087 RESID 155 (E): C 181.624 181.624 179.054 2.570 RESID 155 (E): CA 59.224 59.224 59.370 -0.146 RESID 155 (E): CB 29.183 29.183 29.636 -0.453 RESID 155 (E): H 8.593 8.593 8.395 0.198 RESID 156 (A): N 121.979 121.979 122.081 -0.102 RESID 156 (A): HA 4.066 4.066 4.060 0.006 RESID 156 (A): C 180.926 180.926 179.320 1.606 RESID 156 (A): CA 54.703 54.703 55.271 -0.568 RESID 156 (A): CB 17.610 17.610 18.246 -0.636 RESID 156 (A): H 7.786 7.786 8.588 -0.802 RESID 157 (K): N 119.944 119.944 119.327 0.617 RESID 157 (K): HA 4.010 4.010 3.973 0.037 RESID 157 (K): C 178.564 178.564 178.512 0.052 RESID 157 (K): CA 58.684 58.684 59.485 -0.801 RESID 157 (K): CB 31.471 31.471 32.522 -1.051 RESID 157 (K): H 7.907 7.907 8.096 -0.189 RESID 158 (A): N 121.041 121.041 121.069 -0.028 RESID 158 (A): HA 4.091 4.091 4.091 0.000 RESID 158 (A): CA 54.712 54.712 55.254 -0.542 RESID 158 (A): CB 17.795 17.795 18.226 -0.431 RESID 158 (A): H 7.849 7.849 8.217 -0.368 RESID 159 (K): N 118.733 118.733 119.067 -0.334 RESID 159 (K): HA 4.006 4.006 4.120 -0.114 RESID 159 (K): CA 58.720 58.720 58.674 0.046 RESID 159 (K): CB 32.568 32.568 32.587 -0.020 RESID 159 (K): H 7.886 7.886 7.978 -0.092 RESID 160 (A): N 121.395 121.395 122.710 -1.315 RESID 160 (A): HA 4.103 4.103 4.048 0.055 RESID 160 (A): CA 54.342 54.342 55.147 -0.805 RESID 160 (A): CB 17.929 17.929 18.188 -0.259 RESID 160 (A): H 7.723 7.723 8.398 -0.675 RESID 161 (E): N 118.001 118.001 117.756 0.245 RESID 161 (E): HA 3.996 3.996 3.981 0.015 RESID 161 (E): CA 58.087 58.087 59.255 -1.168 RESID 161 (E): CB 29.453 29.453 29.098 0.355 RESID 161 (E): H 8.066 8.066 7.982 0.084 RESID 162 (A): N 121.483 121.483 121.501 -0.018 RESID 162 (A): HA 4.103 4.103 4.152 -0.049 RESID 162 (A): C 180.513 180.513 180.210 0.303 RESID 162 (A): CA 53.743 53.743 54.694 -0.951 RESID 162 (A): CB 18.250 18.250 18.230 0.020 RESID 162 (A): H 7.719 7.719 7.380 0.339 RESID 163 (E): N 117.589 117.589 118.052 -0.463 RESID 163 (E): HA 4.027 4.027 4.110 -0.083 RESID 163 (E): C 174.054 174.054 177.489 -3.435 RESID 163 (E): CA 57.185 57.185 58.157 -0.972 RESID 163 (E): CB 29.586 29.586 29.605 -0.019 RESID 163 (E): H 7.889 7.889 7.996 -0.107 RESID 164 (A): N 121.791 121.791 120.794 0.997 RESID 164 (A): HA 4.162 4.162 4.247 -0.085 RESID 164 (A): C 176.384 176.384 178.060 -1.676 RESID 164 (A): CA 52.656 52.656 52.950 -0.294 RESID 164 (A): CB 18.655 18.655 19.363 -0.708 RESID 164 (A): H 7.586 7.586 7.721 -0.135 RESID 165 (L): N 119.834 119.834 119.191 0.643 RESID 165 (L): HA 4.221 4.221 4.235 -0.014 RESID 165 (L): C 179.010 179.010 177.209 1.801 RESID 165 (L): CA 54.951 54.951 54.784 0.167 RESID 165 (L): CB 41.906 41.906 42.476 -0.570 RESID 165 (L): H 7.675 7.675 7.175 0.500 N HA C CA CB H RESID 3 (S): -4.352 -0.382 ----- 0.636 -0.221 -0.079 RESID 4 (G): -2.634 ----- 0.843 0.251 ----- -0.320 RESID 5 (F): 0.237 -0.335 1.029 0.737 -2.704 0.367 RESID 6 (Q): -0.050 -0.507 -0.483 0.766 -0.514 -0.265 RESID 7 (L): 5.221 -0.401 0.429 -0.339 -0.219 -0.175 RESID 8 (R): 1.290 -0.441 0.167 0.724 -0.652 -0.254 RESID 9 (G): 1.161 ----- -0.260 0.427 ----- -0.002 RESID 10 (L): -1.125 -0.272 1.242 0.001 1.706 -0.111 RESID 11 (G): -2.845 ----- -0.119 -0.076 ----- -0.211 RESID 12 (D): 0.423 -0.386 1.286 0.910 -1.901 0.088 RESID 13 (A): 0.468 -0.398 0.668 1.140 -1.104 -0.230 RESID 14 (Q): -1.848 -0.338 0.919 -0.045 0.283 -0.169 RESID 15 (F): -0.956 -0.303 -0.787 0.788 -0.287 -0.064 RESID 16 (A): 0.075 -0.039 1.245 -0.771 0.570 -0.248 RESID 17 (L): -0.022 -0.301 -1.298 -0.024 0.347 -0.180 RESID 18 (K): 0.345 -0.167 1.422 -0.167 -0.475 -0.182 RESID 19 (E): -2.299 -0.078 -0.494 -0.832 0.130 -0.099 RESID 20 (I): -3.307 -0.426 -2.091 -0.042 -0.554 0.155 RESID 21 (D): -1.063 -0.130 0.644 -0.138 -1.170 -0.480 RESID 22 (V): 4.869 0.481 -0.584 0.109 2.420 -0.656 RESID 23 (S): -3.982 -0.432 0.948 -0.170 -1.132 -0.041 RESID 24 (A): ----- -0.103 ----- 0.607 1.683 -0.169 RESID 25 (R): -0.642 -0.200 ----- ----- ----- -0.300 RESID 27 (A): ----- -0.490 ----- 0.490 -1.103 -0.301 RESID 28 (Y): 2.891 -0.147 ----- 0.082 0.035 0.156 RESID 29 (G): 10.539 ----- ----- -6.654 ----- -0.559 RESID 30 (P): ----- -0.243 ----- 2.097 -0.337 ----- RESID 31 (T): 0.040 -0.426 ----- 1.780 -1.322 -1.180 RESID 32 (V): ----- -0.532 ----- 1.556 -0.598 ----- RESID 33 (R): -1.139 ----- ----- ----- ----- -0.559 RESID 35 (L): 0.157 -0.037 ----- -0.194 -0.184 0.915 RESID 36 (K): -0.420 -0.122 -0.956 0.963 -0.022 0.552 RESID 37 (E): -2.035 -0.060 -0.018 -0.346 -0.108 0.057 RESID 38 (T): -1.584 -0.022 0.133 0.481 -0.157 -0.409 RESID 39 (L): 2.203 -0.192 0.944 0.335 -0.967 -0.275 RESID 40 (E): -0.087 0.018 -2.224 ----- ----- -0.147 RESID 41 (N): 0.672 -0.163 0.462 -0.153 -0.586 -0.281 RESID 42 (S): 0.234 -0.098 -1.361 1.008 0.038 0.033 RESID 43 (G): -2.669 ----- -0.786 -0.097 ----- -0.098 RESID 44 (V): 0.453 -0.325 -0.743 -1.742 0.032 0.000 RESID 45 (K): 0.213 -0.354 0.642 0.340 -1.068 -0.580 RESID 46 (V): 2.086 0.019 0.493 -0.647 -2.413 -0.112 RESID 47 (T): 2.190 -0.040 -1.066 -0.555 -2.264 -0.097 RESID 48 (S): 5.103 -0.494 ----- 0.104 -1.242 0.014 RESID 49 (N): -1.011 -0.240 ----- 0.517 -1.002 0.243 RESID 50 (A): 0.475 -0.139 -1.478 -0.410 -0.251 -0.824 RESID 51 (P): ----- -0.213 ----- -0.405 -0.922 ----- RESID 52 (Y): -3.408 -0.167 0.049 -0.901 -1.261 -1.022 RESID 53 (H): -3.084 0.062 -0.316 -1.057 -3.409 0.117 RESID 54 (L): -1.073 -0.200 -1.108 1.381 -0.752 1.350 RESID 55 (V): 2.775 -0.630 1.254 0.217 1.020 0.643 RESID 56 (L): -2.316 -0.367 -1.450 -0.745 -1.475 -0.079 RESID 57 (V): 1.714 -0.191 0.422 -0.450 0.277 -0.319 RESID 58 (R): -2.038 0.010 -0.013 0.842 0.781 -0.078 RESID 59 (E): -0.797 -0.700 -0.280 0.673 1.541 -0.342 RESID 60 (D): -0.106 -0.031 0.486 -0.004 0.528 -0.220 RESID 61 (N): 6.405 0.090 ----- -0.381 0.379 0.092 RESID 62 (Q): -0.597 0.952 -0.067 ----- ----- -0.250 RESID 63 (Q): 1.080 0.888 -0.998 -0.564 1.414 0.111 RESID 64 (R): -2.865 0.006 0.234 ----- ----- 0.666 RESID 65 (T): 4.581 -0.774 -0.765 1.319 -0.484 0.436 RESID 66 (V): 4.946 -0.513 0.064 1.225 1.275 0.161 RESID 67 (S): 2.072 0.234 0.115 -2.960 1.108 0.330 RESID 68 (Y): 0.636 -0.126 0.713 0.699 -1.671 -0.164 RESID 69 (T): -3.057 0.076 1.220 -0.703 2.817 0.567 RESID 70 (G): -2.278 ----- 1.033 0.109 ----- 0.162 RESID 71 (S): -0.992 -0.487 -0.038 -0.184 -0.157 -0.426 RESID 72 (A): -0.581 -0.555 1.079 1.209 -1.558 0.381 RESID 73 (R): 0.140 -0.528 -1.211 0.179 0.193 -0.227 RESID 74 (G): -1.408 ----- -1.814 ----- ----- 0.042 RESID 75 (A): 1.637 -0.391 ----- 0.372 1.529 0.102 RESID 76 (E): 0.355 0.028 -1.672 ----- ----- -0.310 RESID 77 (F): 0.666 0.408 -0.141 -2.286 1.723 1.046 RESID 78 (E): -7.203 0.281 1.592 -0.366 -0.806 1.232 RESID 79 (L): 5.230 0.301 -0.255 0.335 -1.285 0.502 RESID 80 (T): -2.197 -0.007 0.994 0.127 0.046 0.454 RESID 81 (N): 2.381 0.219 -0.550 -0.033 -0.273 -0.340 RESID 82 (T): -2.654 0.328 1.312 -0.994 0.927 -0.491 RESID 83 (I): -5.200 0.496 0.709 0.539 3.115 -0.288 RESID 84 (N): 0.910 0.334 0.103 0.881 -1.252 0.575 RESID 85 (Y): -0.227 0.149 -0.966 -0.244 0.751 0.208 RESID 86 (E): -0.825 0.068 0.771 -0.421 -1.197 0.340 RESID 87 (I): -4.870 0.055 -0.141 1.118 0.151 -0.706 RESID 88 (V): 1.672 0.069 0.224 -0.452 2.488 0.934 RESID 89 (G): -1.593 ----- -0.013 -0.385 ----- -0.244 RESID 90 (A): 2.760 -0.300 1.523 0.844 -2.028 -0.138 RESID 91 (N): -2.441 -0.200 -0.714 -0.049 -0.008 -0.144 RESID 92 (D): -2.732 -0.355 -0.084 0.288 -0.955 -0.102 RESID 93 (L): -2.385 -0.287 -0.233 -0.372 -1.014 -0.479 RESID 94 (V): -0.871 -0.219 0.061 -0.027 -0.204 -0.052 RESID 95 (L): -1.539 -0.306 0.284 -0.312 -0.835 0.389 RESID 96 (M): -4.844 -0.199 -0.214 -0.080 0.739 -0.104 RESID 97 (S): -3.595 0.039 -0.223 -0.409 -0.934 -0.225 RESID 98 (N): 1.272 -0.272 0.002 -0.563 0.864 -0.217 RESID 99 (Q): -1.614 0.566 1.250 -0.018 0.354 1.116 RESID 100 (V): -1.534 0.009 -0.689 -0.874 -0.963 0.074 RESID 101 (Q): 1.184 0.205 -0.690 0.539 1.463 0.369 RESID 102 (V): 5.198 -0.095 -1.995 -0.464 -0.152 0.176 RESID 103 (Q): 0.185 0.530 -0.206 -0.543 3.003 -0.174 RESID 104 (K): -2.212 0.187 0.083 -0.207 2.756 0.027 RESID 105 (V): -2.501 0.779 0.420 -1.099 0.557 -0.038 RESID 106 (Y): -2.001 0.027 -2.342 -1.170 0.939 0.648 RESID 107 (V): -1.330 0.039 ----- ----- ----- -0.178 RESID 108 (H): -1.329 -0.266 -0.245 -0.246 -0.325 0.327 RESID 109 (D): 2.303 -0.227 0.834 -0.606 0.726 0.054 RESID 110 (E): 1.638 -0.056 -0.154 -1.324 -0.275 0.178 RESID 111 (N): 2.429 -0.169 -0.058 0.596 -0.299 -0.001 RESID 112 (N): -1.184 -0.159 0.105 -0.404 0.668 -0.253 RESID 113 (L): -0.310 -0.303 1.175 -0.100 -1.099 0.578 RESID 114 (I): 2.814 -0.195 -0.705 -0.365 -0.033 0.153 RESID 115 (G): 2.480 ----- -0.137 -1.562 ----- -0.480 RESID 116 (S): 0.580 0.217 -1.134 -0.528 0.117 0.030 RESID 117 (D): -0.163 -0.018 0.235 -0.564 -0.438 0.635 RESID 118 (Q): 2.981 -0.241 -1.140 0.685 -1.145 0.517 RESID 119 (E): 1.055 -0.276 -0.046 0.758 -0.397 0.332 RESID 120 (A): -1.022 -0.308 0.035 -0.098 -0.365 -0.537 RESID 121 (A): -0.842 -0.126 -3.365 0.209 -0.254 -0.525 RESID 122 (Q): 1.075 -0.043 ----- -0.117 -0.974 -0.127 RESID 123 (L): 2.972 0.042 0.857 0.435 1.036 0.642 RESID 124 (R): -2.108 -0.244 1.012 0.254 -0.065 -0.043 RESID 125 (S): -0.759 -0.132 2.902 -2.350 -0.302 -0.495 RESID 126 (E): 0.544 -0.186 ----- ----- ----- 0.331 RESID 127 (M): -0.694 -0.536 ----- ----- ----- -0.021 RESID 129 (R): -1.215 -0.216 ----- ----- ----- -0.829 RESID 130 (D): 0.469 -0.154 ----- -0.270 0.483 0.190 RESID 131 (L): 0.346 -0.174 ----- ----- ----- 0.671 RESID 132 (I): 0.484 -0.266 ----- 0.296 -0.228 0.831 RESID 133 (Q): 1.992 -0.077 ----- 0.290 -0.361 0.333 RESID 134 (Q): 0.491 -0.249 ----- 1.887 0.707 0.491 RESID 135 (L): -1.443 -0.400 -0.310 0.835 -0.052 0.131 RESID 136 (S): -1.360 -0.103 ----- 1.161 -0.206 0.039 RESID 137 (M): -2.077 -0.177 1.914 0.744 0.013 0.428 RESID 138 (R): -0.096 -0.202 1.633 -0.210 -0.438 0.170 RESID 139 (L): -2.568 -0.013 0.122 -1.347 -0.147 0.370 RESID 140 (Q): 0.269 -0.703 -1.212 -0.055 -0.175 0.047 RESID 141 (A): -4.389 -0.373 1.080 0.270 -0.563 -0.618 RESID 142 (L): 1.381 -0.501 0.799 0.672 -1.228 -0.314 RESID 143 (T): -0.175 0.013 -0.601 -0.139 -0.809 -0.457 RESID 144 (P): ----- -0.070 ----- -0.036 0.142 ----- RESID 145 (A): -3.085 0.092 ----- -0.409 -0.206 -0.446 RESID 146 (Q): 0.066 -0.168 1.016 -0.419 -0.023 0.112 RESID 147 (L): 2.024 -0.145 -0.837 0.098 -1.274 0.245 RESID 148 (D): 0.452 0.053 0.463 -0.953 -0.991 0.167 RESID 149 (E): 1.329 0.051 -0.178 -0.346 -0.529 -0.958 RESID 150 (A): -0.046 0.159 1.123 -0.106 -0.600 0.388 RESID 151 (Q): 2.060 -0.182 -0.673 0.342 -0.669 0.604 RESID 152 (R): -0.028 -0.249 1.556 0.880 0.437 0.319 RESID 153 (Q): -0.526 -0.071 0.581 -0.114 -0.374 0.068 RESID 154 (A): 0.274 0.096 1.452 -0.014 0.406 0.498 RESID 155 (E): 0.345 -0.087 2.570 -0.146 -0.453 0.198 RESID 156 (A): -0.102 0.006 1.606 -0.568 -0.636 -0.802 RESID 157 (K): 0.617 0.037 0.052 -0.801 -1.051 -0.189 RESID 158 (A): -0.028 0.000 ----- -0.542 -0.431 -0.368 RESID 159 (K): -0.334 -0.114 ----- 0.046 -0.020 -0.092 RESID 160 (A): -1.315 0.055 ----- -0.805 -0.259 -0.675 RESID 161 (E): 0.245 0.015 ----- -1.168 0.355 0.084 RESID 162 (A): -0.018 -0.049 0.303 -0.951 0.020 0.339 RESID 163 (E): -0.463 -0.083 -3.435 -0.972 -0.019 -0.107 RESID 164 (A): 0.997 -0.085 -1.676 -0.294 -0.708 -0.135 RESID 165 (L): 0.643 -0.014 1.801 0.167 -0.570 0.500 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 154 Average Difference: 0.105 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 169 Average Difference: 0.112 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 127 Average Difference: -0.039 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 149 Average Difference: 0.084 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 141 Average Difference: 0.155 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 156 Average Difference: -0.009 +/- 0.435 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.626 -0.316 RESID 2 (T): CA 61.706 61.706 62.158 -0.452 RESID 2 (T): CB 69.609 69.609 69.706 -0.097 RESID 3 (S): N 118.064 118.064 121.644 -3.580 RESID 3 (S): HA 4.359 4.359 4.453 -0.094 RESID 3 (S): CA 58.304 58.304 58.124 0.180 RESID 3 (S): CB 63.690 63.690 63.583 0.107 RESID 3 (S): H 8.353 8.353 8.476 -0.123 RESID 4 (G): N 110.234 110.234 109.391 0.843 RESID 4 (G): C 173.807 173.807 173.832 -0.025 RESID 4 (G): CA 45.102 45.102 44.941 0.161 RESID 4 (G): H 8.297 8.297 8.267 0.030 RESID 5 (F): N 119.802 119.802 123.011 -3.209 RESID 5 (F): HA 4.455 4.455 4.652 -0.197 RESID 5 (F): C 175.572 175.572 175.730 -0.158 RESID 5 (F): CA 57.673 57.673 57.199 0.474 RESID 5 (F): CB 39.368 39.368 40.981 -1.613 RESID 5 (F): H 8.001 8.001 8.231 -0.230 RESID 6 (Q): N 121.797 121.797 121.532 0.265 RESID 6 (Q): HA 4.152 4.152 4.759 -0.607 RESID 6 (Q): C 175.394 175.394 174.644 0.750 RESID 6 (Q): CA 55.373 55.373 55.131 0.242 RESID 6 (Q): CB 29.344 29.344 30.679 -1.335 RESID 6 (Q): H 8.126 8.126 8.785 -0.659 RESID 7 (L): N 123.090 123.090 124.583 -1.493 RESID 7 (L): HA 4.173 4.173 4.846 -0.673 RESID 7 (L): C 177.178 177.178 176.670 0.508 RESID 7 (L): CA 54.949 54.949 55.069 -0.120 RESID 7 (L): CB 42.091 42.091 42.150 -0.059 RESID 7 (L): H 8.069 8.069 8.733 -0.664 RESID 8 (R): N 121.287 121.287 124.910 -3.623 RESID 8 (R): HA 4.212 4.212 4.643 -0.431 RESID 8 (R): C 176.619 176.619 174.861 1.758 RESID 8 (R): CA 55.897 55.897 55.107 0.790 RESID 8 (R): CB 30.661 30.661 30.945 -0.284 RESID 8 (R): H 8.186 8.186 8.306 -0.120 RESID 9 (G): N 109.515 109.515 109.250 0.265 RESID 9 (G): C 174.132 174.132 173.450 0.682 RESID 9 (G): CA 45.028 45.028 45.040 -0.012 RESID 9 (G): H 8.300 8.300 8.161 0.139 RESID 10 (L): N 121.183 121.183 124.331 -3.148 RESID 10 (L): HA 4.198 4.198 4.542 -0.344 RESID 10 (L): C 178.097 178.097 177.332 0.765 RESID 10 (L): CA 55.038 55.038 54.862 0.175 RESID 10 (L): CB 42.136 42.136 42.043 0.093 RESID 10 (L): H 8.073 8.073 8.282 -0.209 RESID 11 (G): N 108.847 108.847 112.797 -3.950 RESID 11 (G): C 174.052 174.052 173.636 0.416 RESID 11 (G): CA 45.232 45.232 44.686 0.546 RESID 11 (G): H 8.336 8.336 8.449 -0.113 RESID 12 (D): N 120.222 120.222 121.355 -1.133 RESID 12 (D): HA 4.468 4.468 5.004 -0.536 RESID 12 (D): C 176.006 176.006 175.215 0.791 RESID 12 (D): CA 54.242 54.242 53.895 0.347 RESID 12 (D): CB 41.060 41.060 41.563 -0.503 RESID 12 (D): H 8.022 8.022 7.969 0.053 RESID 13 (A): N 123.447 123.447 127.204 -3.757 RESID 13 (A): HA 4.162 4.162 4.594 -0.432 RESID 13 (A): C 177.090 177.090 175.227 1.863 RESID 13 (A): CA 52.277 52.277 51.869 0.408 RESID 13 (A): CB 19.080 19.080 20.719 -1.639 RESID 13 (A): H 7.995 7.995 8.419 -0.424 RESID 14 (Q): N 118.303 118.303 118.055 0.248 RESID 14 (Q): HA 4.168 4.168 5.019 -0.851 RESID 14 (Q): C 175.612 175.612 173.703 1.909 RESID 14 (Q): CA 55.507 55.507 55.146 0.361 RESID 14 (Q): CB 29.694 29.694 30.924 -1.230 RESID 14 (Q): H 8.059 8.059 8.401 -0.342 RESID 15 (F): N 120.772 120.772 119.891 0.881 RESID 15 (F): HA 4.478 4.478 4.840 -0.362 RESID 15 (F): C 175.191 175.191 175.548 -0.357 RESID 15 (F): CA 57.533 57.533 56.744 0.789 RESID 15 (F): CB 39.711 39.711 40.585 -0.874 RESID 15 (F): H 8.393 8.393 8.133 0.260 RESID 16 (A): N 124.369 124.369 124.918 -0.549 RESID 16 (A): HA 4.280 4.280 4.269 0.011 RESID 16 (A): C 178.344 178.344 177.430 0.914 RESID 16 (A): CA 52.709 52.709 53.083 -0.374 RESID 16 (A): CB 19.694 19.694 19.336 0.358 RESID 16 (A): H 8.360 8.360 8.535 -0.175 RESID 17 (L): N 118.975 118.975 119.063 -0.088 RESID 17 (L): HA 4.152 4.152 4.442 -0.290 RESID 17 (L): C 175.721 175.721 177.242 -1.521 RESID 17 (L): CA 54.861 54.861 54.800 0.061 RESID 17 (L): CB 42.144 42.144 43.343 -1.199 RESID 17 (L): H 8.024 8.024 8.195 -0.171 RESID 18 (K): N 119.377 119.377 119.054 0.323 RESID 18 (K): HA 4.270 4.270 4.469 -0.199 RESID 18 (K): C 176.878 176.878 175.239 1.639 RESID 18 (K): CA 56.104 56.104 56.319 -0.215 RESID 18 (K): CB 33.190 33.190 33.695 -0.505 RESID 18 (K): H 8.336 8.336 8.400 -0.064 RESID 19 (E): N 116.692 116.692 119.249 -2.557 RESID 19 (E): HA 5.536 5.536 5.587 -0.051 RESID 19 (E): C 174.309 174.309 174.391 -0.082 RESID 19 (E): CA 54.139 54.139 55.280 -1.141 RESID 19 (E): CB 33.104 33.104 32.572 0.532 RESID 19 (E): H 7.583 7.583 7.674 -0.091 RESID 20 (I): N 118.582 118.582 121.682 -3.100 RESID 20 (I): HA 4.134 4.134 4.552 -0.418 RESID 20 (I): C 170.838 170.838 173.069 -2.231 RESID 20 (I): CA 59.802 59.802 59.791 0.011 RESID 20 (I): CB 41.892 41.892 42.380 -0.488 RESID 20 (I): H 8.576 8.576 8.501 0.075 RESID 21 (D): N 124.133 124.133 127.018 -2.885 RESID 21 (D): HA 4.911 4.911 5.400 -0.489 RESID 21 (D): C 175.743 175.743 175.509 0.234 RESID 21 (D): CA 52.395 52.395 52.778 -0.383 RESID 21 (D): CB 42.369 42.369 42.877 -0.508 RESID 21 (D): H 7.474 7.474 8.116 -0.642 RESID 22 (V): N 124.603 124.603 126.987 -2.384 RESID 22 (V): HA 4.875 4.875 4.254 0.621 RESID 22 (V): C 173.856 173.856 175.241 -1.385 RESID 22 (V): CA 61.099 61.099 62.174 -1.075 RESID 22 (V): CB 33.753 33.753 31.306 2.447 RESID 22 (V): H 7.617 7.617 8.491 -0.874 RESID 23 (S): N 120.815 120.815 123.414 -2.599 RESID 23 (S): HA 4.492 4.492 4.822 -0.330 RESID 23 (S): C 173.878 173.878 172.966 0.912 RESID 23 (S): CA 56.950 56.950 56.101 0.849 RESID 23 (S): CB 65.420 65.420 65.764 -0.344 RESID 23 (S): H 8.836 8.836 8.858 -0.022 RESID 24 (A): HA 4.772 4.772 4.631 0.141 RESID 24 (A): CA 51.198 51.198 51.598 -0.400 RESID 24 (A): CB 22.581 22.581 20.680 1.901 RESID 24 (A): H 8.473 8.473 8.622 -0.149 RESID 25 (R): N 119.634 119.634 121.685 -2.051 RESID 25 (R): HA 4.233 4.233 4.568 -0.335 RESID 25 (R): H 8.114 8.114 8.434 -0.320 RESID 27 (A): HA 4.216 4.216 4.271 -0.055 RESID 27 (A): CA 52.094 52.094 51.195 0.899 RESID 27 (A): CB 19.777 19.777 19.549 0.228 RESID 27 (A): H 7.639 7.639 7.588 0.051 RESID 28 (Y): N 120.159 120.159 122.653 -2.494 RESID 28 (Y): HA 4.565 4.565 4.679 -0.114 RESID 28 (Y): CA 56.894 56.894 57.544 -0.650 RESID 28 (Y): CB 37.977 37.977 39.110 -1.133 RESID 28 (Y): H 8.322 8.322 8.527 -0.205 RESID 29 (G): N 121.412 121.412 111.688 9.724 RESID 29 (G): CA 38.585 38.585 45.665 -7.080 RESID 29 (G): H 7.987 7.987 8.065 -0.078 RESID 30 (P): HA 4.130 4.130 4.334 -0.204 RESID 30 (P): CA 64.975 64.975 64.944 0.031 RESID 30 (P): CB 31.632 31.632 31.848 -0.216 RESID 31 (T): N 114.835 114.835 112.793 2.042 RESID 31 (T): HA 3.545 3.545 4.079 -0.534 RESID 31 (T): CA 66.623 66.623 65.835 0.788 RESID 31 (T): CB 67.322 67.322 68.674 -1.352 RESID 31 (T): H 7.504 7.504 8.192 -0.688 RESID 32 (V): HA 3.188 3.188 4.099 -0.911 RESID 32 (V): CA 66.662 66.662 63.956 2.706 RESID 32 (V): CB 31.100 31.100 32.265 -1.165 RESID 33 (R): N 118.871 118.871 121.375 -2.504 RESID 33 (R): H 7.705 7.705 7.714 -0.009 RESID 35 (L): N 122.452 122.452 121.027 1.425 RESID 35 (L): HA 3.913 3.913 3.926 -0.013 RESID 35 (L): CA 57.953 57.953 58.501 -0.548 RESID 35 (L): CB 41.577 41.577 41.703 -0.126 RESID 35 (L): H 8.414 8.414 7.834 0.580 RESID 36 (K): N 118.602 118.602 119.196 -0.594 RESID 36 (K): HA 3.629 3.629 3.808 -0.179 RESID 36 (K): C 177.646 177.646 178.711 -1.065 RESID 36 (K): CA 61.032 61.032 59.969 1.063 RESID 36 (K): CB 32.121 32.121 32.189 -0.068 RESID 36 (K): H 8.346 8.346 7.930 0.416 RESID 37 (E): N 116.535 116.535 118.489 -1.954 RESID 37 (E): HA 3.938 3.938 4.061 -0.123 RESID 37 (E): C 178.917 178.917 179.323 -0.406 RESID 37 (E): CA 59.299 59.299 59.416 -0.117 RESID 37 (E): CB 29.525 29.525 29.255 0.270 RESID 37 (E): H 7.882 7.882 8.470 -0.588 RESID 38 (T): N 115.777 115.777 117.505 -1.728 RESID 38 (T): HA 3.885 3.885 3.964 -0.079 RESID 38 (T): C 177.078 177.078 176.940 0.138 RESID 38 (T): CA 67.083 67.083 67.154 -0.071 RESID 38 (T): CB 68.602 68.602 68.819 -0.217 RESID 38 (T): H 7.840 7.840 8.282 -0.442 RESID 39 (L): N 122.781 122.781 122.512 0.269 RESID 39 (L): HA 3.608 3.608 4.124 -0.516 RESID 39 (L): C 179.367 179.367 178.678 0.689 RESID 39 (L): CA 58.165 58.165 57.482 0.683 RESID 39 (L): CB 40.534 40.534 41.697 -1.163 RESID 39 (L): H 8.194 8.194 8.647 -0.453 RESID 40 (E): N 120.310 120.310 120.706 -0.396 RESID 40 (E): HA 4.336 4.336 4.225 0.111 RESID 40 (E): C 177.682 177.682 179.666 -1.984 RESID 40 (E): H 8.438 8.438 8.660 -0.222 RESID 41 (N): N 118.529 118.529 118.294 0.235 RESID 41 (N): HA 4.474 4.474 4.605 -0.131 RESID 41 (N): C 176.560 176.560 176.896 -0.336 RESID 41 (N): CA 55.122 55.122 54.863 0.259 RESID 41 (N): CB 38.070 38.070 38.618 -0.548 RESID 41 (N): H 8.194 8.194 8.271 -0.077 RESID 42 (S): N 114.049 114.049 113.072 0.977 RESID 42 (S): HA 4.528 4.528 4.582 -0.054 RESID 42 (S): C 173.557 173.557 175.171 -1.614 RESID 42 (S): CA 58.546 58.546 58.229 0.317 RESID 42 (S): CB 64.011 64.011 63.877 0.134 RESID 42 (S): H 7.498 7.498 7.726 -0.228 RESID 43 (G): N 106.802 106.802 109.465 -2.663 RESID 43 (G): C 173.686 173.686 173.898 -0.212 RESID 43 (G): CA 45.214 45.214 45.296 -0.082 RESID 43 (G): H 7.611 7.611 7.733 -0.122 RESID 44 (V): N 122.979 122.979 123.271 -0.292 RESID 44 (V): HA 3.568 3.568 3.848 -0.280 RESID 44 (V): C 174.252 174.252 175.069 -0.817 RESID 44 (V): CA 61.475 61.475 62.654 -1.179 RESID 44 (V): CB 32.304 32.304 31.838 0.466 RESID 44 (V): H 7.590 7.590 7.601 -0.011 RESID 45 (K): N 126.342 126.342 128.458 -2.116 RESID 45 (K): HA 4.194 4.194 4.633 -0.439 RESID 45 (K): C 175.256 175.256 174.925 0.331 RESID 45 (K): CA 55.634 55.634 55.790 -0.156 RESID 45 (K): CB 32.767 32.767 33.300 -0.533 RESID 45 (K): H 7.809 7.809 7.959 -0.150 RESID 46 (V): N 128.519 128.519 120.051 8.468 RESID 46 (V): HA 5.094 5.094 5.256 -0.162 RESID 46 (V): C 176.486 176.486 175.628 0.858 RESID 46 (V): CA 60.630 60.630 60.070 0.560 RESID 46 (V): CB 30.644 30.644 33.489 -2.845 RESID 46 (V): H 8.546 8.546 8.426 0.120 RESID 47 (T): N 122.092 122.092 118.218 3.874 RESID 47 (T): HA 4.745 4.745 4.830 -0.085 RESID 47 (T): C 173.200 173.200 174.437 -1.237 RESID 47 (T): CA 58.111 58.111 59.008 -0.897 RESID 47 (T): CB 68.945 68.945 71.265 -2.320 RESID 47 (T): H 8.209 8.209 8.318 -0.109 RESID 48 (S): N 121.789 121.789 116.495 5.294 RESID 48 (S): HA 4.182 4.182 4.770 -0.588 RESID 48 (S): CA 59.922 59.922 59.993 -0.071 RESID 48 (S): CB 62.687 62.687 63.842 -1.155 RESID 48 (S): H 8.488 8.488 8.587 -0.099 RESID 49 (N): N 117.861 117.861 119.466 -1.605 RESID 49 (N): HA 4.619 4.619 4.914 -0.295 RESID 49 (N): CA 52.669 52.669 52.491 0.178 RESID 49 (N): CB 38.134 38.134 38.999 -0.866 RESID 49 (N): H 7.971 7.971 7.871 0.100 RESID 50 (A): N 122.951 122.951 123.081 -0.130 RESID 50 (A): HA 4.150 4.150 4.391 -0.241 RESID 50 (A): C 175.233 175.233 176.305 -1.072 RESID 50 (A): CA 50.398 50.398 49.889 0.509 RESID 50 (A): CB 18.450 18.450 18.626 -0.176 RESID 50 (A): H 6.921 6.921 7.577 -0.656 RESID 51 (P): HA 4.028 4.028 4.144 -0.116 RESID 51 (P): CA 63.151 63.151 63.954 -0.803 RESID 51 (P): CB 31.212 31.212 32.265 -1.053 RESID 52 (Y): N 112.004 112.004 116.076 -4.072 RESID 52 (Y): HA 5.101 5.101 4.915 0.186 RESID 52 (Y): C 174.249 174.249 174.868 -0.619 RESID 52 (Y): CA 55.799 55.799 56.703 -0.904 RESID 52 (Y): CB 40.342 40.342 40.459 -0.117 RESID 52 (Y): H 6.445 6.445 7.634 -1.189 RESID 53 (H): N 118.392 118.392 119.936 -1.544 RESID 53 (H): HA 4.968 4.968 4.898 0.070 RESID 53 (H): C 173.140 173.140 174.008 -0.868 RESID 53 (H): CA 53.622 53.622 54.985 -1.363 RESID 53 (H): CB 29.736 29.736 32.308 -2.572 RESID 53 (H): H 9.062 9.062 9.072 -0.010 RESID 54 (L): N 127.637 127.637 126.242 1.395 RESID 54 (L): HA 4.970 4.970 4.970 0.000 RESID 54 (L): C 173.710 173.710 174.982 -1.272 RESID 54 (L): CA 54.094 54.094 53.797 0.297 RESID 54 (L): CB 42.933 42.933 43.648 -0.715 RESID 54 (L): H 9.400 9.400 8.314 1.086 RESID 55 (V): N 127.777 127.777 127.127 0.650 RESID 55 (V): HA 4.471 4.471 4.702 -0.231 RESID 55 (V): C 176.429 176.429 175.314 1.115 RESID 55 (V): CA 60.351 60.351 61.150 -0.799 RESID 55 (V): CB 33.745 33.745 32.836 0.909 RESID 55 (V): H 9.320 9.320 9.050 0.270 RESID 56 (L): N 126.821 126.821 129.845 -3.024 RESID 56 (L): HA 4.472 4.472 4.813 -0.341 RESID 56 (L): C 175.541 175.541 177.037 -1.496 RESID 56 (L): CA 54.196 54.196 54.887 -0.691 RESID 56 (L): CB 39.330 39.330 40.526 -1.196 RESID 56 (L): H 8.955 8.955 9.039 -0.084 RESID 57 (V): N 125.958 125.958 125.111 0.847 RESID 57 (V): HA 3.651 3.651 3.856 -0.205 RESID 57 (V): C 175.937 175.937 175.946 -0.009 RESID 57 (V): CA 65.134 65.134 64.693 0.441 RESID 57 (V): CB 32.593 32.593 31.958 0.635 RESID 57 (V): H 8.442 8.442 8.443 -0.001 RESID 58 (R): N 115.546 115.546 113.256 2.290 RESID 58 (R): HA 4.490 4.490 4.748 -0.258 RESID 58 (R): C 173.341 173.341 173.773 -0.432 RESID 58 (R): CA 57.178 57.178 54.818 2.360 RESID 58 (R): CB 33.209 33.209 32.730 0.479 RESID 58 (R): H 7.449 7.449 7.563 -0.114 RESID 59 (E): N 125.444 125.444 122.171 3.273 RESID 59 (E): HA 4.541 4.541 5.050 -0.509 RESID 59 (E): C 174.245 174.245 174.470 -0.225 RESID 59 (E): CA 54.957 54.957 55.516 -0.559 RESID 59 (E): CB 32.329 32.329 32.808 -0.479 RESID 59 (E): H 8.128 8.128 8.655 -0.527 RESID 60 (D): N 124.104 124.104 123.707 0.397 RESID 60 (D): HA 5.012 5.012 4.958 0.054 RESID 60 (D): C 174.654 174.654 174.405 0.249 RESID 60 (D): CA 53.142 53.142 53.231 -0.089 RESID 60 (D): CB 44.827 44.827 44.373 0.454 RESID 60 (D): H 8.773 8.773 8.977 -0.204 RESID 61 (N): N 122.730 122.730 119.130 3.600 RESID 61 (N): HA 5.374 5.374 5.017 0.357 RESID 61 (N): CA 52.700 52.700 53.314 -0.614 RESID 61 (N): CB 41.045 41.045 40.411 0.633 RESID 61 (N): H 8.577 8.577 8.595 -0.018 RESID 62 (Q): N 120.643 120.643 125.748 -5.105 RESID 62 (Q): HA 5.380 5.380 4.523 0.857 RESID 62 (Q): C 174.863 174.863 174.227 0.636 RESID 62 (Q): H 8.751 8.751 9.088 -0.337 RESID 63 (Q): N 122.150 122.150 123.018 -0.868 RESID 63 (Q): HA 5.290 5.290 4.718 0.572 RESID 63 (Q): C 174.012 174.012 174.943 -0.931 RESID 63 (Q): CA 54.792 54.792 54.921 -0.129 RESID 63 (Q): CB 31.672 31.672 30.192 1.480 RESID 63 (Q): H 8.645 8.645 8.709 -0.064 RESID 64 (R): N 122.735 122.735 125.902 -3.167 RESID 64 (R): HA 4.785 4.785 4.721 0.064 RESID 64 (R): C 174.956 174.956 174.748 0.208 RESID 64 (R): H 8.752 8.752 8.729 0.023 RESID 65 (T): N 119.873 119.873 118.353 1.520 RESID 65 (T): HA 4.380 4.380 4.777 -0.397 RESID 65 (T): C 174.269 174.269 174.625 -0.356 RESID 65 (T): CA 62.358 62.358 62.239 0.119 RESID 65 (T): CB 69.224 69.224 69.690 -0.466 RESID 65 (T): H 8.724 8.724 8.357 0.366 RESID 66 (V): N 124.436 124.436 122.497 1.939 RESID 66 (V): HA 3.990 3.990 4.169 -0.179 RESID 66 (V): C 175.264 175.264 175.781 -0.517 RESID 66 (V): CA 61.905 61.905 61.749 0.156 RESID 66 (V): CB 33.196 33.196 31.965 1.231 RESID 66 (V): H 8.432 8.432 8.385 0.047 RESID 67 (S): N 115.742 115.742 113.580 2.162 RESID 67 (S): HA 4.390 4.390 4.346 0.044 RESID 67 (S): C 173.446 173.446 173.781 -0.335 RESID 67 (S): CA 57.238 57.238 58.130 -0.892 RESID 67 (S): CB 63.944 63.944 63.340 0.604 RESID 67 (S): H 7.786 7.786 7.516 0.270 RESID 68 (Y): N 122.316 122.316 119.573 2.743 RESID 68 (Y): HA 4.637 4.637 4.643 -0.006 RESID 68 (Y): C 176.250 176.250 175.408 0.842 RESID 68 (Y): CA 57.300 57.300 55.773 1.526 RESID 68 (Y): CB 39.203 39.203 37.570 1.633 RESID 68 (Y): H 8.319 8.319 8.599 -0.280 RESID 69 (T): N 115.073 115.073 118.260 -3.187 RESID 69 (T): HA 4.183 4.183 4.217 -0.034 RESID 69 (T): C 175.237 175.237 174.512 0.725 RESID 69 (T): CA 61.799 61.799 62.407 -0.608 RESID 69 (T): CB 69.556 69.556 68.439 1.117 RESID 69 (T): H 8.396 8.396 8.457 -0.061 RESID 70 (G): N 110.945 110.945 114.694 -3.749 RESID 70 (G): C 174.230 174.230 173.414 0.816 RESID 70 (G): CA 45.537 45.537 44.520 1.017 RESID 70 (G): H 8.011 8.011 7.454 0.557 RESID 71 (S): N 114.877 114.877 115.701 -0.824 RESID 71 (S): HA 4.310 4.310 4.543 -0.233 RESID 71 (S): C 174.328 174.328 175.028 -0.700 RESID 71 (S): CA 57.934 57.934 59.341 -1.407 RESID 71 (S): CB 63.469 63.469 63.612 -0.143 RESID 71 (S): H 7.956 7.956 8.521 -0.565 RESID 72 (A): N 124.801 124.801 122.811 1.990 RESID 72 (A): HA 4.153 4.153 4.687 -0.534 RESID 72 (A): C 177.606 177.606 178.114 -0.508 RESID 72 (A): CA 52.640 52.640 50.552 2.088 RESID 72 (A): CB 18.699 18.699 20.509 -1.810 RESID 72 (A): H 8.275 8.275 7.746 0.529 RESID 73 (R): N 117.620 117.620 119.749 -2.129 RESID 73 (R): HA 4.171 4.171 4.063 0.108 RESID 73 (R): C 176.083 176.083 176.948 -0.865 RESID 73 (R): CA 55.869 55.869 56.416 -0.547 RESID 73 (R): CB 30.504 30.504 28.594 1.910 RESID 73 (R): H 7.976 7.976 8.885 -0.909 RESID 74 (G): N 108.468 108.468 109.411 -0.943 RESID 74 (G): C 172.603 172.603 173.090 -0.487 RESID 74 (G): H 7.846 7.846 8.598 -0.752 RESID 75 (A): N 123.096 123.096 124.417 -1.321 RESID 75 (A): HA 4.283 4.283 4.470 -0.187 RESID 75 (A): CA 51.829 51.829 50.758 1.071 RESID 75 (A): CB 20.165 20.165 19.089 1.076 RESID 75 (A): H 8.083 8.083 8.267 -0.184 RESID 76 (E): N 119.605 119.605 125.065 -5.460 RESID 76 (E): HA 4.324 4.324 4.348 -0.024 RESID 76 (E): C 175.019 175.019 175.056 -0.037 RESID 76 (E): H 7.982 7.982 8.021 -0.039 RESID 77 (F): N 121.913 121.913 122.145 -0.232 RESID 77 (F): HA 5.114 5.114 4.537 0.577 RESID 77 (F): C 173.621 173.621 175.428 -1.807 RESID 77 (F): CA 55.713 55.713 57.976 -2.263 RESID 77 (F): CB 42.341 42.341 40.291 2.050 RESID 77 (F): H 8.884 8.884 7.661 1.223 RESID 78 (E): N 121.292 121.292 120.225 1.067 RESID 78 (E): HA 4.945 4.945 4.777 0.168 RESID 78 (E): C 175.562 175.562 174.326 1.236 RESID 78 (E): CA 54.596 54.596 55.074 -0.478 RESID 78 (E): CB 33.447 33.447 33.850 -0.403 RESID 78 (E): H 9.108 9.108 8.232 0.876 RESID 79 (L): N 131.195 131.195 121.436 9.759 RESID 79 (L): HA 5.170 5.170 5.123 0.047 RESID 79 (L): C 175.730 175.730 175.790 -0.060 RESID 79 (L): CA 53.741 53.741 53.929 -0.188 RESID 79 (L): CB 43.627 43.627 46.115 -2.488 RESID 79 (L): H 9.534 9.534 8.977 0.557 RESID 80 (T): N 116.461 116.461 117.924 -1.463 RESID 80 (T): HA 5.072 5.072 4.981 0.091 RESID 80 (T): C 173.854 173.854 172.642 1.212 RESID 80 (T): CA 61.613 61.613 61.505 0.108 RESID 80 (T): CB 71.007 71.007 71.095 -0.088 RESID 80 (T): H 8.533 8.533 8.592 -0.059 RESID 81 (N): N 127.035 127.035 124.915 2.120 RESID 81 (N): HA 5.582 5.582 5.200 0.382 RESID 81 (N): C 173.309 173.309 173.793 -0.484 RESID 81 (N): CA 51.878 51.878 51.849 0.029 RESID 81 (N): CB 42.000 42.000 42.021 -0.021 RESID 81 (N): H 8.817 8.817 9.075 -0.258 RESID 82 (T): N 118.340 118.340 121.798 -3.458 RESID 82 (T): HA 5.222 5.222 4.925 0.297 RESID 82 (T): C 174.330 174.330 172.878 1.452 RESID 82 (T): CA 60.911 60.911 61.878 -0.967 RESID 82 (T): CB 71.607 71.607 71.046 0.561 RESID 82 (T): H 8.594 8.594 8.973 -0.379 RESID 83 (I): N 122.912 122.912 127.369 -4.457 RESID 83 (I): HA 4.900 4.900 4.493 0.407 RESID 83 (I): C 174.633 174.633 174.167 0.466 RESID 83 (I): CA 60.624 60.624 59.747 0.877 RESID 83 (I): CB 42.031 42.031 39.408 2.623 RESID 83 (I): H 8.867 8.867 9.218 -0.351 RESID 84 (N): N 126.491 126.491 126.196 0.295 RESID 84 (N): HA 5.207 5.207 4.853 0.354 RESID 84 (N): C 173.972 173.972 174.132 -0.160 RESID 84 (N): CA 52.704 52.704 52.942 -0.238 RESID 84 (N): CB 40.130 40.130 39.975 0.155 RESID 84 (N): H 8.782 8.782 8.962 -0.180 RESID 85 (Y): N 120.162 120.162 119.224 0.938 RESID 85 (Y): HA 5.731 5.731 5.526 0.205 RESID 85 (Y): C 172.303 172.303 173.572 -1.269 RESID 85 (Y): CA 55.193 55.193 55.561 -0.368 RESID 85 (Y): CB 42.431 42.431 41.592 0.839 RESID 85 (Y): H 8.895 8.895 8.610 0.285 RESID 86 (E): N 118.783 118.783 117.838 0.945 RESID 86 (E): HA 5.003 5.003 5.103 -0.100 RESID 86 (E): C 175.468 175.468 174.850 0.618 RESID 86 (E): CA 53.763 53.763 54.966 -1.203 RESID 86 (E): CB 33.572 33.572 35.242 -1.670 RESID 86 (E): H 9.161 9.161 8.784 0.377 RESID 87 (I): N 119.716 119.716 123.256 -3.540 RESID 87 (I): HA 5.164 5.164 5.231 -0.067 RESID 87 (I): C 174.776 174.776 175.071 -0.295 RESID 87 (I): CA 59.359 59.359 58.233 1.126 RESID 87 (I): CB 37.917 37.917 37.883 0.034 RESID 87 (I): H 8.490 8.490 9.085 -0.595 RESID 88 (V): N 129.762 129.762 128.522 1.240 RESID 88 (V): HA 4.742 4.742 4.825 -0.083 RESID 88 (V): C 176.193 176.193 176.119 0.074 RESID 88 (V): CA 60.898 60.898 61.491 -0.593 RESID 88 (V): CB 35.056 35.056 32.382 2.674 RESID 88 (V): H 9.662 9.662 8.573 1.089 RESID 89 (G): N 114.762 114.762 115.430 -0.668 RESID 89 (G): C 173.163 173.163 172.843 0.320 RESID 89 (G): CA 43.544 43.544 44.345 -0.801 RESID 89 (G): H 8.925 8.925 9.011 -0.086 RESID 90 (A): N 125.419 125.419 120.833 4.586 RESID 90 (A): HA 4.220 4.220 4.520 -0.300 RESID 90 (A): C 178.666 178.666 177.123 1.543 RESID 90 (A): CA 52.315 52.315 50.924 1.391 RESID 90 (A): CB 18.586 18.586 20.598 -2.012 RESID 90 (A): H 8.218 8.218 8.019 0.199 RESID 91 (N): N 114.731 114.731 117.234 -2.503 RESID 91 (N): HA 4.171 4.171 4.410 -0.239 RESID 91 (N): C 173.716 173.716 174.234 -0.518 RESID 91 (N): CA 54.306 54.306 54.302 0.004 RESID 91 (N): CB 36.930 36.930 36.892 0.037 RESID 91 (N): H 8.834 8.834 8.922 -0.088 RESID 92 (D): N 110.149 110.149 113.407 -3.258 RESID 92 (D): HA 3.812 3.812 4.157 -0.345 RESID 92 (D): C 175.028 175.028 175.067 -0.039 RESID 92 (D): CA 55.519 55.519 55.134 0.385 RESID 92 (D): CB 39.173 39.173 39.946 -0.772 RESID 92 (D): H 8.272 8.272 8.450 -0.178 RESID 93 (L): N 119.334 119.334 121.731 -2.397 RESID 93 (L): HA 4.171 4.171 4.526 -0.355 RESID 93 (L): C 175.940 175.940 175.749 0.191 RESID 93 (L): CA 54.728 54.728 55.169 -0.441 RESID 93 (L): CB 42.249 42.249 43.573 -1.324 RESID 93 (L): H 7.043 7.043 7.590 -0.547 RESID 94 (V): N 125.271 125.271 126.313 -1.042 RESID 94 (V): HA 3.713 3.713 4.198 -0.485 RESID 94 (V): C 175.993 175.993 176.223 -0.230 RESID 94 (V): CA 64.195 64.195 63.660 0.535 RESID 94 (V): CB 31.253 31.253 32.068 -0.815 RESID 94 (V): H 8.502 8.502 8.373 0.129 RESID 95 (L): N 127.142 127.142 129.360 -2.218 RESID 95 (L): HA 4.159 4.159 4.386 -0.227 RESID 95 (L): C 177.361 177.361 176.543 0.818 RESID 95 (L): CA 55.684 55.684 56.548 -0.864 RESID 95 (L): CB 42.454 42.454 43.043 -0.589 RESID 95 (L): H 9.377 9.377 9.217 0.160 RESID 96 (M): N 112.901 112.901 111.139 1.762 RESID 96 (M): HA 4.532 4.532 4.778 -0.246 RESID 96 (M): C 173.518 173.518 173.675 -0.157 RESID 96 (M): CA 54.981 54.981 54.887 0.094 RESID 96 (M): CB 36.740 36.740 36.318 0.422 RESID 96 (M): H 7.480 7.480 7.496 -0.016 RESID 97 (S): N 115.785 115.785 118.013 -2.228 RESID 97 (S): HA 4.844 4.844 4.969 -0.125 RESID 97 (S): C 172.748 172.748 173.242 -0.494 RESID 97 (S): CA 56.707 56.707 57.505 -0.798 RESID 97 (S): CB 64.406 64.406 64.947 -0.541 RESID 97 (S): H 8.326 8.326 8.486 -0.160 RESID 98 (N): N 122.291 122.291 122.615 -0.324 RESID 98 (N): HA 4.498 4.498 4.885 -0.387 RESID 98 (N): C 172.093 172.093 172.221 -0.128 RESID 98 (N): CA 52.115 52.115 52.097 0.018 RESID 98 (N): CB 42.543 42.543 41.831 0.712 RESID 98 (N): H 8.071 8.071 8.244 -0.173 RESID 99 (Q): N 117.458 117.458 118.367 -0.909 RESID 99 (Q): HA 5.498 5.498 4.856 0.642 RESID 99 (Q): C 175.264 175.264 174.991 0.273 RESID 99 (Q): CA 54.123 54.123 54.078 0.045 RESID 99 (Q): CB 32.595 32.595 31.853 0.742 RESID 99 (Q): H 9.254 9.254 8.212 1.042 RESID 100 (V): N 116.230 116.230 115.975 0.255 RESID 100 (V): HA 4.677 4.677 4.548 0.129 RESID 100 (V): C 173.634 173.634 173.938 -0.304 RESID 100 (V): CA 59.652 59.652 60.443 -0.791 RESID 100 (V): CB 34.169 34.169 34.589 -0.420 RESID 100 (V): H 8.727 8.727 8.789 -0.062 RESID 101 (Q): N 122.155 122.155 122.453 -0.298 RESID 101 (Q): HA 5.372 5.372 5.422 -0.050 RESID 101 (Q): C 173.897 173.897 173.806 0.091 RESID 101 (Q): CA 54.764 54.764 53.502 1.262 RESID 101 (Q): CB 34.185 34.185 32.655 1.530 RESID 101 (Q): H 8.600 8.600 8.408 0.192 RESID 102 (V): N 121.390 121.390 119.876 1.514 RESID 102 (V): HA 4.478 4.478 4.459 0.019 RESID 102 (V): C 172.571 172.571 173.789 -1.218 RESID 102 (V): CA 60.239 60.239 61.271 -1.032 RESID 102 (V): CB 35.081 35.081 35.604 -0.523 RESID 102 (V): H 8.599 8.599 8.334 0.265 RESID 103 (Q): N 124.059 124.059 126.208 -2.149 RESID 103 (Q): HA 5.609 5.609 5.029 0.580 RESID 103 (Q): C 174.976 174.976 175.109 -0.133 RESID 103 (Q): CA 54.219 54.219 54.639 -0.420 RESID 103 (Q): CB 33.577 33.577 29.961 3.616 RESID 103 (Q): H 8.321 8.321 8.644 -0.323 RESID 104 (K): N 123.508 123.508 125.990 -2.482 RESID 104 (K): HA 4.657 4.657 4.730 -0.073 RESID 104 (K): C 174.236 174.236 174.784 -0.548 RESID 104 (K): CA 54.326 54.326 54.636 -0.310 RESID 104 (K): CB 37.702 37.702 34.999 2.703 RESID 104 (K): H 8.919 8.919 8.530 0.389 RESID 105 (V): N 121.315 121.315 123.922 -2.607 RESID 105 (V): HA 5.112 5.112 4.208 0.904 RESID 105 (V): C 175.505 175.505 174.841 0.664 RESID 105 (V): CA 60.630 60.630 61.209 -0.579 RESID 105 (V): CB 33.812 33.812 33.900 -0.088 RESID 105 (V): H 8.260 8.260 8.589 -0.329 RESID 106 (Y): N 126.079 126.079 128.339 -2.260 RESID 106 (Y): HA 4.810 4.810 4.664 0.146 RESID 106 (Y): C 172.305 172.305 175.710 -3.405 RESID 106 (Y): CA 56.004 56.004 55.873 0.131 RESID 106 (Y): CB 41.395 41.395 39.428 1.967 RESID 106 (Y): H 9.063 9.063 9.129 -0.066 RESID 107 (V): N 122.345 122.345 124.729 -2.384 RESID 107 (V): HA 4.317 4.317 4.101 0.216 RESID 107 (V): H 8.061 8.061 8.655 -0.594 RESID 108 (H): N 126.177 126.177 128.678 -2.501 RESID 108 (H): HA 4.519 4.519 4.897 -0.378 RESID 108 (H): C 173.558 173.558 174.557 -0.999 RESID 108 (H): CA 55.670 55.670 54.648 1.022 RESID 108 (H): CB 31.110 31.110 31.223 -0.113 RESID 108 (H): H 8.704 8.704 8.668 0.036 RESID 109 (D): N 126.532 126.532 127.298 -0.766 RESID 109 (D): HA 4.477 4.477 4.614 -0.137 RESID 109 (D): C 176.580 176.580 176.766 -0.186 RESID 109 (D): CA 52.732 52.732 54.266 -1.534 RESID 109 (D): CB 41.649 41.649 42.070 -0.421 RESID 109 (D): H 8.189 8.189 8.453 -0.264 RESID 110 (E): N 123.526 123.526 123.817 -0.291 RESID 110 (E): HA 3.909 3.909 3.957 -0.048 RESID 110 (E): C 176.637 176.637 176.184 0.453 RESID 110 (E): CA 57.604 57.604 58.767 -1.163 RESID 110 (E): CB 29.328 29.328 30.111 -0.783 RESID 110 (E): H 8.583 8.583 8.829 -0.246 RESID 111 (N): N 116.052 116.052 111.941 4.111 RESID 111 (N): HA 4.560 4.560 4.590 -0.030 RESID 111 (N): C 174.960 174.960 175.229 -0.269 RESID 111 (N): CA 53.556 53.556 53.586 -0.030 RESID 111 (N): CB 38.658 38.658 38.317 0.341 RESID 111 (N): H 8.381 8.381 8.200 0.181 RESID 112 (N): N 118.383 118.383 119.337 -0.954 RESID 112 (N): HA 4.599 4.599 4.882 -0.283 RESID 112 (N): C 175.021 175.021 174.731 0.290 RESID 112 (N): CA 52.453 52.453 52.241 0.212 RESID 112 (N): CB 38.144 38.144 38.588 -0.444 RESID 112 (N): H 7.698 7.698 7.702 -0.004 RESID 113 (L): N 123.168 123.168 121.409 1.759 RESID 113 (L): HA 4.059 4.059 4.387 -0.328 RESID 113 (L): C 178.231 178.231 177.568 0.663 RESID 113 (L): CA 56.547 56.547 57.118 -0.571 RESID 113 (L): CB 41.602 41.602 42.420 -0.818 RESID 113 (L): H 8.318 8.318 7.960 0.358 RESID 114 (I): N 118.587 118.587 114.789 3.798 RESID 114 (I): HA 3.987 3.987 4.261 -0.274 RESID 114 (I): C 177.277 177.277 178.136 -0.859 RESID 114 (I): CA 61.888 61.888 61.109 0.779 RESID 114 (I): CB 38.014 38.014 37.874 0.140 RESID 114 (I): H 7.903 7.903 7.803 0.100 RESID 115 (G): N 110.527 110.527 108.608 1.919 RESID 115 (G): C 175.309 175.309 176.128 -0.819 RESID 115 (G): CA 45.748 45.748 47.214 -1.466 RESID 115 (G): H 8.091 8.091 8.540 -0.449 RESID 116 (S): N 116.817 116.817 116.098 0.719 RESID 116 (S): HA 4.274 4.274 4.151 0.123 RESID 116 (S): C 175.338 175.338 176.540 -1.202 RESID 116 (S): CA 60.457 60.457 61.559 -1.102 RESID 116 (S): CB 63.087 63.087 63.040 0.047 RESID 116 (S): H 8.274 8.274 7.521 0.753 RESID 117 (D): N 121.707 121.707 119.101 2.606 RESID 117 (D): HA 4.353 4.353 4.445 -0.092 RESID 117 (D): C 178.565 178.565 177.715 0.850 RESID 117 (D): CA 56.480 56.480 57.231 -0.751 RESID 117 (D): CB 40.113 40.113 40.624 -0.511 RESID 117 (D): H 8.478 8.478 7.909 0.569 RESID 118 (Q): N 120.557 120.557 117.023 3.534 RESID 118 (Q): HA 4.009 4.009 4.256 -0.247 RESID 118 (Q): C 176.125 176.125 178.230 -2.105 RESID 118 (Q): CA 58.435 58.435 57.786 0.649 RESID 118 (Q): CB 28.016 28.016 28.576 -0.560 RESID 118 (Q): H 8.000 8.000 7.378 0.622 RESID 119 (E): N 121.093 121.093 120.101 0.992 RESID 119 (E): HA 3.887 3.887 4.261 -0.374 RESID 119 (E): C 178.526 178.526 178.454 0.072 RESID 119 (E): CA 59.168 59.168 57.723 1.445 RESID 119 (E): CB 29.598 29.598 29.355 0.243 RESID 119 (E): H 8.154 8.154 8.243 -0.089 RESID 120 (A): N 121.017 121.017 122.430 -1.413 RESID 120 (A): HA 3.588 3.588 3.740 -0.152 RESID 120 (A): C 179.194 179.194 178.618 0.576 RESID 120 (A): CA 54.712 54.712 54.793 -0.081 RESID 120 (A): CB 17.532 17.532 18.211 -0.679 RESID 120 (A): H 8.022 8.022 8.332 -0.310 RESID 121 (A): N 119.511 119.511 120.431 -0.920 RESID 121 (A): HA 3.849 3.849 3.948 -0.099 RESID 121 (A): C 176.545 176.545 179.421 -2.876 RESID 121 (A): CA 54.999 54.999 54.811 0.188 RESID 121 (A): CB 17.817 17.817 18.189 -0.372 RESID 121 (A): H 7.716 7.716 7.783 -0.067 RESID 122 (Q): N 119.148 119.148 118.670 0.478 RESID 122 (Q): HA 3.973 3.973 4.127 -0.154 RESID 122 (Q): CA 58.553 58.553 58.447 0.107 RESID 122 (Q): CB 27.701 27.701 28.218 -0.517 RESID 122 (Q): H 7.938 7.938 8.343 -0.405 RESID 123 (L): N 121.146 121.146 120.022 1.124 RESID 123 (L): HA 3.956 3.956 3.947 0.009 RESID 123 (L): C 179.344 179.344 179.138 0.206 RESID 123 (L): CA 57.763 57.763 57.548 0.215 RESID 123 (L): CB 41.695 41.695 40.928 0.767 RESID 123 (L): H 7.900 7.900 7.159 0.741 RESID 124 (R): N 117.698 117.698 119.863 -2.165 RESID 124 (R): HA 3.876 3.876 4.190 -0.314 RESID 124 (R): C 179.699 179.699 178.890 0.809 RESID 124 (R): CA 59.587 59.587 58.479 1.108 RESID 124 (R): CB 29.571 29.571 29.668 -0.097 RESID 124 (R): H 8.194 8.194 8.158 0.036 RESID 125 (S): N 115.296 115.296 115.309 -0.013 RESID 125 (S): HA 4.055 4.055 4.229 -0.174 RESID 125 (S): C 179.710 179.710 177.281 2.429 RESID 125 (S): CA 59.360 59.360 61.866 -2.506 RESID 125 (S): CB 62.382 62.382 62.842 -0.460 RESID 125 (S): H 7.784 7.784 8.364 -0.580 RESID 126 (E): N 123.239 123.239 121.795 1.444 RESID 126 (E): HA 3.890 3.890 4.106 -0.216 RESID 126 (E): H 7.961 7.961 8.083 -0.122 RESID 127 (M): N 118.440 118.440 118.557 -0.117 RESID 127 (M): HA 3.891 3.891 4.408 -0.517 RESID 127 (M): H 8.409 8.409 7.986 0.423 RESID 129 (R): N 118.026 118.026 118.088 -0.062 RESID 129 (R): HA 3.848 3.848 4.202 -0.354 RESID 129 (R): H 7.579 7.579 8.066 -0.487 RESID 130 (D): N 120.072 120.072 121.666 -1.594 RESID 130 (D): HA 4.262 4.262 4.396 -0.134 RESID 130 (D): CA 57.362 57.362 57.842 -0.480 RESID 130 (D): CB 41.111 41.111 40.432 0.679 RESID 130 (D): H 7.946 7.946 7.750 0.196 RESID 131 (L): N 120.408 120.408 118.617 1.791 RESID 131 (L): HA 3.839 3.839 4.005 -0.166 RESID 131 (L): H 8.212 8.212 7.476 0.736 RESID 132 (I): N 118.499 118.499 118.112 0.387 RESID 132 (I): HA 3.440 3.440 3.657 -0.217 RESID 132 (I): CA 64.309 64.309 63.944 0.365 RESID 132 (I): CB 36.324 36.324 36.521 -0.197 RESID 132 (I): H 8.183 8.183 7.789 0.394 RESID 133 (Q): N 121.151 121.151 119.065 2.086 RESID 133 (Q): HA 3.900 3.900 3.975 -0.075 RESID 133 (Q): CA 59.285 59.285 58.949 0.336 RESID 133 (Q): CB 27.720 27.720 27.992 -0.272 RESID 133 (Q): H 8.224 8.224 7.964 0.260 RESID 134 (Q): N 118.656 118.656 117.538 1.118 RESID 134 (Q): HA 3.898 3.898 4.140 -0.242 RESID 134 (Q): CA 59.616 59.616 57.681 1.935 RESID 134 (Q): CB 29.344 29.344 28.527 0.817 RESID 134 (Q): H 8.377 8.377 7.895 0.482 RESID 135 (L): N 120.442 120.442 121.160 -0.718 RESID 135 (L): HA 3.623 3.623 4.069 -0.446 RESID 135 (L): C 178.231 178.231 179.272 -1.041 RESID 135 (L): CA 58.204 58.204 57.660 0.543 RESID 135 (L): CB 41.891 41.891 41.938 -0.047 RESID 135 (L): H 8.327 8.327 8.266 0.061 RESID 136 (S): N 113.641 113.641 115.374 -1.733 RESID 136 (S): HA 3.840 3.840 4.013 -0.173 RESID 136 (S): CA 62.681 62.681 61.397 1.284 RESID 136 (S): CB 62.853 62.853 62.876 -0.023 RESID 136 (S): H 8.411 8.411 8.441 -0.030 RESID 137 (M): N 118.314 118.314 120.158 -1.844 RESID 137 (M): HA 3.962 3.962 4.090 -0.128 RESID 137 (M): C 179.626 179.626 177.859 1.767 RESID 137 (M): CA 58.585 58.585 58.531 0.054 RESID 137 (M): CB 32.167 32.167 32.520 -0.353 RESID 137 (M): H 8.069 8.069 7.497 0.572 RESID 138 (R): N 118.991 118.991 118.443 0.548 RESID 138 (R): HA 3.946 3.946 4.090 -0.144 RESID 138 (R): C 179.878 179.878 178.787 1.091 RESID 138 (R): CA 58.280 58.280 58.754 -0.474 RESID 138 (R): CB 28.946 28.946 29.429 -0.483 RESID 138 (R): H 7.798 7.798 7.662 0.137 RESID 139 (L): N 118.356 118.356 119.116 -0.760 RESID 139 (L): HA 3.910 3.910 4.048 -0.138 RESID 139 (L): C 178.953 178.953 179.067 -0.114 RESID 139 (L): CA 56.982 56.982 57.195 -0.213 RESID 139 (L): CB 41.620 41.620 40.648 0.973 RESID 139 (L): H 7.844 7.844 7.815 0.029 RESID 140 (Q): N 118.057 118.057 118.274 -0.217 RESID 140 (Q): HA 3.336 3.336 4.103 -0.767 RESID 140 (Q): C 175.613 175.613 176.992 -1.379 RESID 140 (Q): CA 58.180 58.180 58.611 -0.431 RESID 140 (Q): CB 28.471 28.471 28.777 -0.306 RESID 140 (Q): H 7.957 7.957 7.506 0.451 RESID 141 (A): N 116.954 116.954 119.275 -2.321 RESID 141 (A): HA 4.142 4.142 4.525 -0.383 RESID 141 (A): C 177.784 177.784 177.004 0.780 RESID 141 (A): CA 51.959 51.959 51.390 0.569 RESID 141 (A): CB 19.007 19.007 19.425 -0.418 RESID 141 (A): H 6.866 6.866 7.381 -0.515 RESID 142 (L): N 117.770 117.770 121.376 -3.606 RESID 142 (L): HA 4.513 4.513 4.504 0.009 RESID 142 (L): C 176.673 176.673 176.282 0.391 RESID 142 (L): CA 54.505 54.505 54.049 0.456 RESID 142 (L): CB 43.211 43.211 43.003 0.208 RESID 142 (L): H 6.987 6.987 7.316 -0.329 RESID 143 (T): N 109.535 109.535 112.347 -2.812 RESID 143 (T): HA 4.781 4.781 4.822 -0.041 RESID 143 (T): C 173.488 173.488 173.960 -0.472 RESID 143 (T): CA 57.731 57.731 58.291 -0.560 RESID 143 (T): CB 69.561 69.561 70.002 -0.442 RESID 143 (T): H 7.460 7.460 8.097 -0.637 RESID 144 (P): HA 3.980 3.980 4.121 -0.141 RESID 144 (P): CA 65.546 65.546 65.468 0.078 RESID 144 (P): CB 31.597 31.597 31.538 0.059 RESID 145 (A): N 117.211 117.211 120.053 -2.842 RESID 145 (A): HA 4.056 4.056 4.036 0.020 RESID 145 (A): CA 55.023 55.023 55.420 -0.397 RESID 145 (A): CB 18.087 18.087 18.241 -0.154 RESID 145 (A): H 7.993 7.993 8.355 -0.362 RESID 146 (Q): N 118.478 118.478 119.382 -0.904 RESID 146 (Q): HA 3.963 3.963 4.276 -0.313 RESID 146 (Q): C 179.928 179.928 178.510 1.418 RESID 146 (Q): CA 58.349 58.349 58.398 -0.049 RESID 146 (Q): CB 28.591 28.591 28.420 0.171 RESID 146 (Q): H 7.718 7.718 7.644 0.074 RESID 147 (L): N 121.575 121.575 119.375 2.200 RESID 147 (L): HA 3.808 3.808 3.935 -0.127 RESID 147 (L): C 178.060 178.060 178.772 -0.712 RESID 147 (L): CA 57.753 57.753 57.479 0.274 RESID 147 (L): CB 40.179 40.179 41.299 -1.120 RESID 147 (L): H 7.731 7.731 7.735 -0.004 RESID 148 (D): N 120.271 120.271 120.077 0.194 RESID 148 (D): HA 4.438 4.438 4.360 0.078 RESID 148 (D): C 179.343 179.343 178.211 1.132 RESID 148 (D): CA 57.107 57.107 58.184 -1.077 RESID 148 (D): CB 40.248 40.248 41.248 -1.000 RESID 148 (D): H 8.679 8.679 8.406 0.273 RESID 149 (E): N 120.247 120.247 118.735 1.512 RESID 149 (E): HA 4.112 4.112 4.023 0.089 RESID 149 (E): C 178.408 178.408 178.748 -0.340 RESID 149 (E): CA 58.770 58.770 59.115 -0.345 RESID 149 (E): CB 28.795 28.795 29.255 -0.460 RESID 149 (E): H 7.736 7.736 8.583 -0.847 RESID 150 (A): N 121.954 121.954 122.104 -0.150 RESID 150 (A): HA 4.140 4.140 4.119 0.021 RESID 150 (A): C 180.839 180.839 179.738 1.101 RESID 150 (A): CA 54.787 54.787 55.157 -0.370 RESID 150 (A): CB 17.769 17.769 18.374 -0.605 RESID 150 (A): H 7.992 7.992 7.758 0.234 RESID 151 (Q): N 121.355 121.355 119.295 2.060 RESID 151 (Q): HA 3.823 3.823 4.003 -0.180 RESID 151 (Q): C 177.510 177.510 178.183 -0.673 RESID 151 (Q): CA 59.430 59.430 58.646 0.784 RESID 151 (Q): CB 27.940 27.940 28.395 -0.455 RESID 151 (Q): H 8.782 8.782 7.962 0.820 RESID 152 (R): N 119.576 119.576 119.029 0.547 RESID 152 (R): HA 4.020 4.020 4.024 -0.004 RESID 152 (R): C 180.673 180.673 179.061 1.612 RESID 152 (R): CA 59.722 59.722 58.782 0.940 RESID 152 (R): CB 30.129 30.129 29.562 0.567 RESID 152 (R): H 8.014 8.014 8.092 -0.078 RESID 153 (Q): N 118.474 118.474 118.184 0.290 RESID 153 (Q): HA 4.013 4.013 4.126 -0.113 RESID 153 (Q): C 178.810 178.810 178.278 0.532 RESID 153 (Q): CA 58.647 58.647 58.524 0.123 RESID 153 (Q): CB 27.841 27.841 28.077 -0.236 RESID 153 (Q): H 8.281 8.281 8.273 0.008 RESID 154 (A): N 123.366 123.366 123.334 0.032 RESID 154 (A): HA 4.148 4.148 4.027 0.121 RESID 154 (A): C 181.219 181.219 179.740 1.479 RESID 154 (A): CA 54.938 54.938 55.022 -0.084 RESID 154 (A): CB 18.474 18.474 17.974 0.500 RESID 154 (A): H 8.379 8.379 7.697 0.682 RESID 155 (E): N 119.814 119.814 119.245 0.569 RESID 155 (E): HA 3.852 3.852 3.934 -0.082 RESID 155 (E): C 181.624 181.624 179.054 2.570 RESID 155 (E): CA 59.224 59.224 59.432 -0.208 RESID 155 (E): CB 29.183 29.183 29.629 -0.446 RESID 155 (E): H 8.593 8.593 8.246 0.347 RESID 156 (A): N 121.979 121.979 121.647 0.332 RESID 156 (A): HA 4.066 4.066 4.070 -0.004 RESID 156 (A): C 180.926 180.926 179.315 1.611 RESID 156 (A): CA 54.703 54.703 55.178 -0.475 RESID 156 (A): CB 17.610 17.610 18.257 -0.647 RESID 156 (A): H 7.786 7.786 8.055 -0.269 RESID 157 (K): N 119.944 119.944 119.582 0.362 RESID 157 (K): HA 4.010 4.010 4.019 -0.009 RESID 157 (K): C 178.564 178.564 178.477 0.087 RESID 157 (K): CA 58.684 58.684 59.218 -0.534 RESID 157 (K): CB 31.471 31.471 32.506 -1.035 RESID 157 (K): H 7.907 7.907 7.956 -0.049 RESID 158 (A): N 121.041 121.041 121.376 -0.335 RESID 158 (A): HA 4.091 4.091 4.066 0.025 RESID 158 (A): CA 54.712 54.712 55.119 -0.407 RESID 158 (A): CB 17.795 17.795 18.317 -0.522 RESID 158 (A): H 7.849 7.849 8.487 -0.638 RESID 159 (K): N 118.733 118.733 118.838 -0.105 RESID 159 (K): HA 4.006 4.006 4.120 -0.114 RESID 159 (K): CA 58.720 58.720 58.744 -0.024 RESID 159 (K): CB 32.568 32.568 32.576 -0.008 RESID 159 (K): H 7.886 7.886 7.806 0.080 RESID 160 (A): N 121.395 121.395 122.757 -1.362 RESID 160 (A): HA 4.103 4.103 4.072 0.031 RESID 160 (A): CA 54.342 54.342 55.064 -0.722 RESID 160 (A): CB 17.929 17.929 18.303 -0.374 RESID 160 (A): H 7.723 7.723 8.105 -0.382 RESID 161 (E): N 118.001 118.001 117.607 0.394 RESID 161 (E): HA 3.996 3.996 4.017 -0.021 RESID 161 (E): CA 58.087 58.087 58.822 -0.735 RESID 161 (E): CB 29.453 29.453 29.525 -0.072 RESID 161 (E): H 8.066 8.066 8.383 -0.317 RESID 162 (A): N 121.483 121.483 121.237 0.246 RESID 162 (A): HA 4.103 4.103 4.212 -0.109 RESID 162 (A): C 180.513 180.513 180.063 0.450 RESID 162 (A): CA 53.743 53.743 54.412 -0.669 RESID 162 (A): CB 18.250 18.250 18.685 -0.435 RESID 162 (A): H 7.719 7.719 7.339 0.380 RESID 163 (E): N 117.589 117.589 118.599 -1.010 RESID 163 (E): HA 4.027 4.027 4.104 -0.077 RESID 163 (E): C 174.054 174.054 177.433 -3.379 RESID 163 (E): CA 57.185 57.185 58.195 -1.010 RESID 163 (E): CB 29.586 29.586 29.546 0.040 RESID 163 (E): H 7.889 7.889 8.215 -0.326 RESID 164 (A): N 121.791 121.791 120.579 1.212 RESID 164 (A): HA 4.162 4.162 4.287 -0.125 RESID 164 (A): C 176.384 176.384 178.056 -1.672 RESID 164 (A): CA 52.656 52.656 52.469 0.187 RESID 164 (A): CB 18.655 18.655 19.318 -0.663 RESID 164 (A): H 7.586 7.586 7.532 0.054 RESID 165 (L): N 119.834 119.834 119.595 0.239 RESID 165 (L): HA 4.221 4.221 4.180 0.041 RESID 165 (L): C 179.010 179.010 177.150 1.860 RESID 165 (L): CA 54.951 54.951 55.260 -0.309 RESID 165 (L): CB 41.906 41.906 42.491 -0.585 RESID 165 (L): H 7.675 7.675 7.258 0.417 N HA C CA CB H RESID 3 (S): -3.580 -0.094 ----- 0.180 0.107 -0.123 RESID 4 (G): 0.843 ----- -0.025 0.161 ----- 0.030 RESID 5 (F): -3.209 -0.197 -0.158 0.474 -1.613 -0.230 RESID 6 (Q): 0.265 -0.607 0.750 0.242 -1.335 -0.659 RESID 7 (L): -1.493 -0.673 0.508 -0.120 -0.059 -0.664 RESID 8 (R): -3.623 -0.431 1.758 0.790 -0.284 -0.120 RESID 9 (G): 0.265 ----- 0.682 -0.012 ----- 0.139 RESID 10 (L): -3.148 -0.344 0.765 0.175 0.093 -0.209 RESID 11 (G): -3.950 ----- 0.416 0.546 ----- -0.113 RESID 12 (D): -1.133 -0.536 0.791 0.347 -0.503 0.053 RESID 13 (A): -3.757 -0.432 1.863 0.408 -1.639 -0.424 RESID 14 (Q): 0.248 -0.851 1.909 0.361 -1.230 -0.342 RESID 15 (F): 0.881 -0.362 -0.357 0.789 -0.874 0.260 RESID 16 (A): -0.549 0.011 0.914 -0.374 0.358 -0.175 RESID 17 (L): -0.088 -0.290 -1.521 0.061 -1.199 -0.171 RESID 18 (K): 0.323 -0.199 1.639 -0.215 -0.505 -0.064 RESID 19 (E): -2.557 -0.051 -0.082 -1.141 0.532 -0.091 RESID 20 (I): -3.100 -0.418 -2.231 0.011 -0.488 0.075 RESID 21 (D): -2.885 -0.489 0.234 -0.383 -0.508 -0.642 RESID 22 (V): -2.384 0.621 -1.385 -1.075 2.447 -0.874 RESID 23 (S): -2.599 -0.330 0.912 0.849 -0.344 -0.022 RESID 24 (A): ----- 0.141 ----- -0.400 1.901 -0.149 RESID 25 (R): -2.051 -0.335 ----- ----- ----- -0.320 RESID 27 (A): ----- -0.055 ----- 0.899 0.228 0.051 RESID 28 (Y): -2.494 -0.114 ----- -0.650 -1.133 -0.205 RESID 29 (G): 9.724 ----- ----- -7.080 ----- -0.078 RESID 30 (P): ----- -0.204 ----- 0.031 -0.216 ----- RESID 31 (T): 2.042 -0.534 ----- 0.788 -1.352 -0.688 RESID 32 (V): ----- -0.911 ----- 2.706 -1.165 ----- RESID 33 (R): -2.504 ----- ----- ----- ----- -0.009 RESID 35 (L): 1.425 -0.013 ----- -0.548 -0.126 0.580 RESID 36 (K): -0.594 -0.179 -1.065 1.063 -0.068 0.416 RESID 37 (E): -1.954 -0.123 -0.406 -0.117 0.270 -0.588 RESID 38 (T): -1.728 -0.079 0.138 -0.071 -0.217 -0.442 RESID 39 (L): 0.269 -0.516 0.689 0.683 -1.163 -0.453 RESID 40 (E): -0.396 0.111 -1.984 ----- ----- -0.222 RESID 41 (N): 0.235 -0.131 -0.336 0.259 -0.548 -0.077 RESID 42 (S): 0.977 -0.054 -1.614 0.317 0.134 -0.228 RESID 43 (G): -2.663 ----- -0.212 -0.082 ----- -0.122 RESID 44 (V): -0.292 -0.280 -0.817 -1.179 0.466 -0.011 RESID 45 (K): -2.116 -0.439 0.331 -0.156 -0.533 -0.150 RESID 46 (V): 8.468 -0.162 0.858 0.560 -2.845 0.120 RESID 47 (T): 3.874 -0.085 -1.237 -0.897 -2.320 -0.109 RESID 48 (S): 5.294 -0.588 ----- -0.071 -1.155 -0.099 RESID 49 (N): -1.605 -0.295 ----- 0.178 -0.866 0.100 RESID 50 (A): -0.130 -0.241 -1.072 0.509 -0.176 -0.656 RESID 51 (P): ----- -0.116 ----- -0.803 -1.053 ----- RESID 52 (Y): -4.072 0.186 -0.619 -0.904 -0.117 -1.189 RESID 53 (H): -1.544 0.070 -0.868 -1.363 -2.572 -0.010 RESID 54 (L): 1.395 0.000 -1.272 0.297 -0.715 1.086 RESID 55 (V): 0.650 -0.231 1.115 -0.799 0.909 0.270 RESID 56 (L): -3.024 -0.341 -1.496 -0.691 -1.196 -0.084 RESID 57 (V): 0.847 -0.205 -0.009 0.441 0.635 -0.001 RESID 58 (R): 2.290 -0.258 -0.432 2.360 0.479 -0.114 RESID 59 (E): 3.273 -0.509 -0.225 -0.559 -0.479 -0.527 RESID 60 (D): 0.397 0.054 0.249 -0.089 0.454 -0.204 RESID 61 (N): 3.600 0.357 ----- -0.614 0.633 -0.018 RESID 62 (Q): -5.105 0.857 0.636 ----- ----- -0.337 RESID 63 (Q): -0.868 0.572 -0.931 -0.129 1.480 -0.064 RESID 64 (R): -3.167 0.064 0.208 ----- ----- 0.023 RESID 65 (T): 1.520 -0.397 -0.356 0.119 -0.466 0.366 RESID 66 (V): 1.939 -0.179 -0.517 0.156 1.231 0.047 RESID 67 (S): 2.162 0.044 -0.335 -0.892 0.604 0.270 RESID 68 (Y): 2.743 -0.006 0.842 1.526 1.633 -0.280 RESID 69 (T): -3.187 -0.034 0.725 -0.608 1.117 -0.061 RESID 70 (G): -3.749 ----- 0.816 1.017 ----- 0.557 RESID 71 (S): -0.824 -0.233 -0.700 -1.407 -0.143 -0.565 RESID 72 (A): 1.990 -0.534 -0.508 2.088 -1.810 0.529 RESID 73 (R): -2.129 0.108 -0.865 -0.547 1.910 -0.909 RESID 74 (G): -0.943 ----- -0.487 ----- ----- -0.752 RESID 75 (A): -1.321 -0.187 ----- 1.071 1.076 -0.184 RESID 76 (E): -5.460 -0.024 -0.037 ----- ----- -0.039 RESID 77 (F): -0.232 0.577 -1.807 -2.263 2.050 1.223 RESID 78 (E): 1.067 0.168 1.236 -0.478 -0.403 0.876 RESID 79 (L): 9.759 0.047 -0.060 -0.188 -2.488 0.557 RESID 80 (T): -1.463 0.091 1.212 0.108 -0.088 -0.059 RESID 81 (N): 2.120 0.382 -0.484 0.029 -0.021 -0.258 RESID 82 (T): -3.458 0.297 1.452 -0.967 0.561 -0.379 RESID 83 (I): -4.457 0.407 0.466 0.877 2.623 -0.351 RESID 84 (N): 0.295 0.354 -0.160 -0.238 0.155 -0.180 RESID 85 (Y): 0.938 0.205 -1.269 -0.368 0.839 0.285 RESID 86 (E): 0.945 -0.100 0.618 -1.203 -1.670 0.377 RESID 87 (I): -3.540 -0.067 -0.295 1.126 0.034 -0.595 RESID 88 (V): 1.240 -0.083 0.074 -0.593 2.674 1.089 RESID 89 (G): -0.668 ----- 0.320 -0.801 ----- -0.086 RESID 90 (A): 4.586 -0.300 1.543 1.391 -2.012 0.199 RESID 91 (N): -2.503 -0.239 -0.518 0.004 0.037 -0.088 RESID 92 (D): -3.258 -0.345 -0.039 0.385 -0.772 -0.178 RESID 93 (L): -2.397 -0.355 0.191 -0.441 -1.324 -0.547 RESID 94 (V): -1.042 -0.485 -0.230 0.535 -0.815 0.129 RESID 95 (L): -2.218 -0.227 0.818 -0.864 -0.589 0.160 RESID 96 (M): 1.762 -0.246 -0.157 0.094 0.422 -0.016 RESID 97 (S): -2.228 -0.125 -0.494 -0.798 -0.541 -0.160 RESID 98 (N): -0.324 -0.387 -0.128 0.018 0.712 -0.173 RESID 99 (Q): -0.909 0.642 0.273 0.045 0.742 1.042 RESID 100 (V): 0.255 0.129 -0.304 -0.791 -0.420 -0.062 RESID 101 (Q): -0.298 -0.050 0.091 1.262 1.530 0.192 RESID 102 (V): 1.514 0.019 -1.218 -1.032 -0.523 0.265 RESID 103 (Q): -2.149 0.580 -0.133 -0.420 3.616 -0.323 RESID 104 (K): -2.482 -0.073 -0.548 -0.310 2.703 0.389 RESID 105 (V): -2.607 0.904 0.664 -0.579 -0.088 -0.329 RESID 106 (Y): -2.260 0.146 -3.405 0.131 1.967 -0.066 RESID 107 (V): -2.384 0.216 ----- ----- ----- -0.594 RESID 108 (H): -2.501 -0.378 -0.999 1.022 -0.113 0.036 RESID 109 (D): -0.766 -0.137 -0.186 -1.534 -0.421 -0.264 RESID 110 (E): -0.291 -0.048 0.453 -1.163 -0.783 -0.246 RESID 111 (N): 4.111 -0.030 -0.269 -0.030 0.341 0.181 RESID 112 (N): -0.954 -0.283 0.290 0.212 -0.444 -0.004 RESID 113 (L): 1.759 -0.328 0.663 -0.571 -0.818 0.358 RESID 114 (I): 3.798 -0.274 -0.859 0.779 0.140 0.100 RESID 115 (G): 1.919 ----- -0.819 -1.466 ----- -0.449 RESID 116 (S): 0.719 0.123 -1.202 -1.102 0.047 0.753 RESID 117 (D): 2.606 -0.092 0.850 -0.751 -0.511 0.569 RESID 118 (Q): 3.534 -0.247 -2.105 0.649 -0.560 0.622 RESID 119 (E): 0.992 -0.374 0.072 1.445 0.243 -0.089 RESID 120 (A): -1.413 -0.152 0.576 -0.081 -0.679 -0.310 RESID 121 (A): -0.920 -0.099 -2.876 0.188 -0.372 -0.067 RESID 122 (Q): 0.478 -0.154 ----- 0.107 -0.517 -0.405 RESID 123 (L): 1.124 0.009 0.206 0.215 0.767 0.741 RESID 124 (R): -2.165 -0.314 0.809 1.108 -0.097 0.036 RESID 125 (S): -0.013 -0.174 2.429 -2.506 -0.460 -0.580 RESID 126 (E): 1.444 -0.216 ----- ----- ----- -0.122 RESID 127 (M): -0.117 -0.517 ----- ----- ----- 0.423 RESID 129 (R): -0.062 -0.354 ----- ----- ----- -0.487 RESID 130 (D): -1.594 -0.134 ----- -0.480 0.679 0.196 RESID 131 (L): 1.791 -0.166 ----- ----- ----- 0.736 RESID 132 (I): 0.387 -0.217 ----- 0.365 -0.197 0.394 RESID 133 (Q): 2.086 -0.075 ----- 0.336 -0.272 0.260 RESID 134 (Q): 1.118 -0.242 ----- 1.935 0.817 0.482 RESID 135 (L): -0.718 -0.446 -1.041 0.543 -0.047 0.061 RESID 136 (S): -1.733 -0.173 ----- 1.284 -0.023 -0.030 RESID 137 (M): -1.844 -0.128 1.767 0.054 -0.353 0.572 RESID 138 (R): 0.548 -0.144 1.091 -0.474 -0.483 0.137 RESID 139 (L): -0.760 -0.138 -0.114 -0.213 0.973 0.029 RESID 140 (Q): -0.217 -0.767 -1.379 -0.431 -0.306 0.451 RESID 141 (A): -2.321 -0.383 0.780 0.569 -0.418 -0.515 RESID 142 (L): -3.606 0.009 0.391 0.456 0.208 -0.329 RESID 143 (T): -2.812 -0.041 -0.472 -0.560 -0.442 -0.637 RESID 144 (P): ----- -0.141 ----- 0.078 0.059 ----- RESID 145 (A): -2.842 0.020 ----- -0.397 -0.154 -0.362 RESID 146 (Q): -0.904 -0.313 1.418 -0.049 0.171 0.074 RESID 147 (L): 2.200 -0.127 -0.712 0.274 -1.120 -0.004 RESID 148 (D): 0.194 0.078 1.132 -1.077 -1.000 0.273 RESID 149 (E): 1.512 0.089 -0.340 -0.345 -0.460 -0.847 RESID 150 (A): -0.150 0.021 1.101 -0.370 -0.605 0.234 RESID 151 (Q): 2.060 -0.180 -0.673 0.784 -0.455 0.820 RESID 152 (R): 0.547 -0.004 1.612 0.940 0.567 -0.078 RESID 153 (Q): 0.290 -0.113 0.532 0.123 -0.236 0.008 RESID 154 (A): 0.032 0.121 1.479 -0.084 0.500 0.682 RESID 155 (E): 0.569 -0.082 2.570 -0.208 -0.446 0.347 RESID 156 (A): 0.332 -0.004 1.611 -0.475 -0.647 -0.269 RESID 157 (K): 0.362 -0.009 0.087 -0.534 -1.035 -0.049 RESID 158 (A): -0.335 0.025 ----- -0.407 -0.522 -0.638 RESID 159 (K): -0.105 -0.114 ----- -0.024 -0.008 0.080 RESID 160 (A): -1.362 0.031 ----- -0.722 -0.374 -0.382 RESID 161 (E): 0.394 -0.021 ----- -0.735 -0.072 -0.317 RESID 162 (A): 0.246 -0.109 0.450 -0.669 -0.435 0.380 RESID 163 (E): -1.010 -0.077 -3.379 -1.010 0.040 -0.326 RESID 164 (A): 1.212 -0.125 -1.672 0.187 -0.663 0.054 RESID 165 (L): 0.239 0.041 1.860 -0.309 -0.585 0.417 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 154 Average Difference: 0.281 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 169 Average Difference: 0.118 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 127 Average Difference: 0.012 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 149 Average Difference: 0.090 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 141 Average Difference: 0.121 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 156 Average Difference: 0.031 +/- 0.418 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.554 -0.244 RESID 2 (T): CA 61.706 61.706 62.288 -0.582 RESID 2 (T): CB 69.609 69.609 70.152 -0.543 RESID 3 (S): N 118.064 118.064 117.481 0.583 RESID 3 (S): HA 4.359 4.359 4.830 -0.471 RESID 3 (S): CA 58.304 58.304 58.498 -0.194 RESID 3 (S): CB 63.690 63.690 64.541 -0.851 RESID 3 (S): H 8.353 8.353 8.651 -0.298 RESID 4 (G): N 110.234 110.234 113.061 -2.827 RESID 4 (G): C 173.807 173.807 172.976 0.831 RESID 4 (G): CA 45.102 45.102 45.412 -0.310 RESID 4 (G): H 8.297 8.297 8.483 -0.186 RESID 5 (F): N 119.802 119.802 116.741 3.061 RESID 5 (F): HA 4.455 4.455 4.967 -0.512 RESID 5 (F): C 175.572 175.572 174.109 1.463 RESID 5 (F): CA 57.673 57.673 55.901 1.772 RESID 5 (F): CB 39.368 39.368 40.339 -0.971 RESID 5 (F): H 8.001 8.001 7.216 0.785 RESID 6 (Q): N 121.797 121.797 121.528 0.269 RESID 6 (Q): HA 4.152 4.152 4.683 -0.531 RESID 6 (Q): C 175.394 175.394 174.570 0.824 RESID 6 (Q): CA 55.373 55.373 55.291 0.082 RESID 6 (Q): CB 29.344 29.344 31.136 -1.792 RESID 6 (Q): H 8.126 8.126 8.621 -0.495 RESID 7 (L): N 123.090 123.090 121.558 1.532 RESID 7 (L): HA 4.173 4.173 4.886 -0.713 RESID 7 (L): C 177.178 177.178 176.667 0.511 RESID 7 (L): CA 54.949 54.949 54.109 0.840 RESID 7 (L): CB 42.091 42.091 43.106 -1.015 RESID 7 (L): H 8.069 8.069 8.346 -0.277 RESID 8 (R): N 121.287 121.287 120.493 0.794 RESID 8 (R): HA 4.212 4.212 4.542 -0.330 RESID 8 (R): C 176.619 176.619 176.734 -0.115 RESID 8 (R): CA 55.897 55.897 55.576 0.321 RESID 8 (R): CB 30.661 30.661 30.809 -0.148 RESID 8 (R): H 8.186 8.186 8.332 -0.146 RESID 9 (G): N 109.515 109.515 108.894 0.621 RESID 9 (G): C 174.132 174.132 174.647 -0.515 RESID 9 (G): CA 45.028 45.028 45.541 -0.513 RESID 9 (G): H 8.300 8.300 8.333 -0.033 RESID 10 (L): N 121.183 121.183 121.289 -0.106 RESID 10 (L): HA 4.198 4.198 4.521 -0.323 RESID 10 (L): C 178.097 178.097 177.945 0.152 RESID 10 (L): CA 55.038 55.038 54.664 0.374 RESID 10 (L): CB 42.136 42.136 43.594 -1.458 RESID 10 (L): H 8.073 8.073 7.807 0.266 RESID 11 (G): N 108.847 108.847 110.039 -1.192 RESID 11 (G): C 174.052 174.052 174.948 -0.896 RESID 11 (G): CA 45.232 45.232 45.752 -0.520 RESID 11 (G): H 8.336 8.336 8.550 -0.214 RESID 12 (D): N 120.222 120.222 118.038 2.184 RESID 12 (D): HA 4.468 4.468 4.764 -0.296 RESID 12 (D): C 176.006 176.006 174.471 1.535 RESID 12 (D): CA 54.242 54.242 53.904 0.338 RESID 12 (D): CB 41.060 41.060 41.886 -0.826 RESID 12 (D): H 8.022 8.022 7.779 0.243 RESID 13 (A): N 123.447 123.447 121.930 1.517 RESID 13 (A): HA 4.162 4.162 4.610 -0.448 RESID 13 (A): C 177.090 177.090 176.141 0.949 RESID 13 (A): CA 52.277 52.277 51.770 0.507 RESID 13 (A): CB 19.080 19.080 20.076 -0.996 RESID 13 (A): H 7.995 7.995 8.259 -0.264 RESID 14 (Q): N 118.303 118.303 117.569 0.734 RESID 14 (Q): HA 4.168 4.168 4.610 -0.442 RESID 14 (Q): C 175.612 175.612 174.906 0.706 RESID 14 (Q): CA 55.507 55.507 55.178 0.329 RESID 14 (Q): CB 29.694 29.694 29.966 -0.272 RESID 14 (Q): H 8.059 8.059 8.112 -0.053 RESID 15 (F): N 120.772 120.772 120.674 0.098 RESID 15 (F): HA 4.478 4.478 4.816 -0.338 RESID 15 (F): C 175.191 175.191 176.504 -1.313 RESID 15 (F): CA 57.533 57.533 56.495 1.038 RESID 15 (F): CB 39.711 39.711 40.422 -0.711 RESID 15 (F): H 8.393 8.393 8.240 0.153 RESID 16 (A): N 124.369 124.369 124.189 0.180 RESID 16 (A): HA 4.280 4.280 4.262 0.018 RESID 16 (A): C 178.344 178.344 177.389 0.955 RESID 16 (A): CA 52.709 52.709 53.617 -0.908 RESID 16 (A): CB 19.694 19.694 19.060 0.634 RESID 16 (A): H 8.360 8.360 8.693 -0.333 RESID 17 (L): N 118.975 118.975 118.462 0.513 RESID 17 (L): HA 4.152 4.152 4.471 -0.319 RESID 17 (L): C 175.721 175.721 177.044 -1.323 RESID 17 (L): CA 54.861 54.861 54.939 -0.078 RESID 17 (L): CB 42.144 42.144 42.384 -0.240 RESID 17 (L): H 8.024 8.024 8.293 -0.270 RESID 18 (K): N 119.377 119.377 116.712 2.665 RESID 18 (K): HA 4.270 4.270 4.444 -0.174 RESID 18 (K): C 176.878 176.878 175.314 1.564 RESID 18 (K): CA 56.104 56.104 56.778 -0.674 RESID 18 (K): CB 33.190 33.190 34.731 -1.541 RESID 18 (K): H 8.336 8.336 8.349 -0.013 RESID 19 (E): N 116.692 116.692 119.506 -2.814 RESID 19 (E): HA 5.536 5.536 5.652 -0.116 RESID 19 (E): C 174.309 174.309 175.269 -0.960 RESID 19 (E): CA 54.139 54.139 54.489 -0.349 RESID 19 (E): CB 33.104 33.104 32.043 1.061 RESID 19 (E): H 7.583 7.583 7.792 -0.209 RESID 20 (I): N 118.582 118.582 123.103 -4.521 RESID 20 (I): HA 4.134 4.134 4.546 -0.412 RESID 20 (I): C 170.838 170.838 173.008 -2.170 RESID 20 (I): CA 59.802 59.802 59.981 -0.179 RESID 20 (I): CB 41.892 41.892 42.346 -0.454 RESID 20 (I): H 8.576 8.576 8.635 -0.059 RESID 21 (D): N 124.133 124.133 126.859 -2.726 RESID 21 (D): HA 4.911 4.911 5.170 -0.259 RESID 21 (D): C 175.743 175.743 175.401 0.342 RESID 21 (D): CA 52.395 52.395 52.601 -0.206 RESID 21 (D): CB 42.369 42.369 43.398 -1.029 RESID 21 (D): H 7.474 7.474 8.037 -0.563 RESID 22 (V): N 124.603 124.603 121.116 3.487 RESID 22 (V): HA 4.875 4.875 4.558 0.317 RESID 22 (V): C 173.856 173.856 174.752 -0.896 RESID 22 (V): CA 61.099 61.099 61.329 -0.230 RESID 22 (V): CB 33.753 33.753 30.969 2.784 RESID 22 (V): H 7.617 7.617 8.392 -0.775 RESID 23 (S): N 120.815 120.815 123.535 -2.720 RESID 23 (S): HA 4.492 4.492 4.838 -0.346 RESID 23 (S): C 173.878 173.878 173.164 0.714 RESID 23 (S): CA 56.950 56.950 57.374 -0.424 RESID 23 (S): CB 65.420 65.420 66.838 -1.418 RESID 23 (S): H 8.836 8.836 9.094 -0.258 RESID 24 (A): HA 4.772 4.772 5.237 -0.465 RESID 24 (A): CA 51.198 51.198 50.643 0.555 RESID 24 (A): CB 22.581 22.581 21.527 1.054 RESID 24 (A): H 8.473 8.473 8.343 0.130 RESID 25 (R): N 119.634 119.634 119.642 -0.008 RESID 25 (R): HA 4.233 4.233 4.419 -0.186 RESID 25 (R): H 8.114 8.114 8.318 -0.204 RESID 27 (A): HA 4.216 4.216 4.359 -0.143 RESID 27 (A): CA 52.094 52.094 51.546 0.548 RESID 27 (A): CB 19.777 19.777 18.438 1.339 RESID 27 (A): H 7.639 7.639 7.854 -0.215 RESID 28 (Y): N 120.159 120.159 120.592 -0.433 RESID 28 (Y): HA 4.565 4.565 4.794 -0.229 RESID 28 (Y): CA 56.894 56.894 56.341 0.553 RESID 28 (Y): CB 37.977 37.977 39.214 -1.236 RESID 28 (Y): H 8.322 8.322 7.929 0.393 RESID 29 (G): N 121.412 121.412 111.074 10.338 RESID 29 (G): CA 38.585 38.585 42.583 -3.998 RESID 29 (G): H 7.987 7.987 8.240 -0.253 RESID 30 (P): HA 4.130 4.130 4.380 -0.250 RESID 30 (P): CA 64.975 64.975 64.595 0.380 RESID 30 (P): CB 31.632 31.632 32.008 -0.376 RESID 31 (T): N 114.835 114.835 114.665 0.170 RESID 31 (T): HA 3.545 3.545 3.989 -0.444 RESID 31 (T): CA 66.623 66.623 66.485 0.138 RESID 31 (T): CB 67.322 67.322 68.406 -1.084 RESID 31 (T): H 7.504 7.504 8.070 -0.566 RESID 32 (V): HA 3.188 3.188 3.768 -0.580 RESID 32 (V): CA 66.662 66.662 65.043 1.619 RESID 32 (V): CB 31.100 31.100 31.841 -0.741 RESID 33 (R): N 118.871 118.871 119.936 -1.065 RESID 33 (R): H 7.705 7.705 7.318 0.387 RESID 35 (L): N 122.452 122.452 120.528 1.924 RESID 35 (L): HA 3.913 3.913 3.984 -0.071 RESID 35 (L): CA 57.953 57.953 58.059 -0.106 RESID 35 (L): CB 41.577 41.577 41.128 0.449 RESID 35 (L): H 8.414 8.414 7.689 0.725 RESID 36 (K): N 118.602 118.602 119.715 -1.113 RESID 36 (K): HA 3.629 3.629 3.805 -0.176 RESID 36 (K): C 177.646 177.646 178.847 -1.201 RESID 36 (K): CA 61.032 61.032 60.056 0.977 RESID 36 (K): CB 32.121 32.121 32.359 -0.238 RESID 36 (K): H 8.346 8.346 7.548 0.798 RESID 37 (E): N 116.535 116.535 118.791 -2.256 RESID 37 (E): HA 3.938 3.938 4.050 -0.112 RESID 37 (E): C 178.917 178.917 179.218 -0.301 RESID 37 (E): CA 59.299 59.299 59.511 -0.212 RESID 37 (E): CB 29.525 29.525 29.298 0.227 RESID 37 (E): H 7.882 7.882 8.032 -0.150 RESID 38 (T): N 115.777 115.777 117.050 -1.273 RESID 38 (T): HA 3.885 3.885 3.939 -0.054 RESID 38 (T): C 177.078 177.078 176.823 0.255 RESID 38 (T): CA 67.083 67.083 66.356 0.727 RESID 38 (T): CB 68.602 68.602 68.760 -0.158 RESID 38 (T): H 7.840 7.840 8.209 -0.369 RESID 39 (L): N 122.781 122.781 120.498 2.283 RESID 39 (L): HA 3.608 3.608 3.839 -0.231 RESID 39 (L): C 179.367 179.367 178.265 1.102 RESID 39 (L): CA 58.165 58.165 57.665 0.500 RESID 39 (L): CB 40.534 40.534 41.641 -1.107 RESID 39 (L): H 8.194 8.194 8.371 -0.177 RESID 40 (E): N 120.310 120.310 120.438 -0.128 RESID 40 (E): HA 4.336 4.336 4.195 0.141 RESID 40 (E): C 177.682 177.682 179.534 -1.852 RESID 40 (E): H 8.438 8.438 8.411 0.027 RESID 41 (N): N 118.529 118.529 117.612 0.917 RESID 41 (N): HA 4.474 4.474 4.679 -0.205 RESID 41 (N): C 176.560 176.560 175.908 0.652 RESID 41 (N): CA 55.122 55.122 54.989 0.133 RESID 41 (N): CB 38.070 38.070 38.759 -0.689 RESID 41 (N): H 8.194 8.194 8.118 0.076 RESID 42 (S): N 114.049 114.049 114.952 -0.903 RESID 42 (S): HA 4.528 4.528 4.612 -0.084 RESID 42 (S): C 173.557 173.557 174.720 -1.163 RESID 42 (S): CA 58.546 58.546 57.168 1.378 RESID 42 (S): CB 64.011 64.011 63.865 0.145 RESID 42 (S): H 7.498 7.498 7.392 0.106 RESID 43 (G): N 106.802 106.802 109.555 -2.753 RESID 43 (G): C 173.686 173.686 174.010 -0.324 RESID 43 (G): CA 45.214 45.214 45.666 -0.452 RESID 43 (G): H 7.611 7.611 7.555 0.056 RESID 44 (V): N 122.979 122.979 120.586 2.393 RESID 44 (V): HA 3.568 3.568 4.131 -0.563 RESID 44 (V): C 174.252 174.252 174.265 -0.013 RESID 44 (V): CA 61.475 61.475 61.442 0.033 RESID 44 (V): CB 32.304 32.304 33.705 -1.401 RESID 44 (V): H 7.590 7.590 7.798 -0.208 RESID 45 (K): N 126.342 126.342 126.511 -0.169 RESID 45 (K): HA 4.194 4.194 4.519 -0.325 RESID 45 (K): C 175.256 175.256 174.522 0.734 RESID 45 (K): CA 55.634 55.634 55.279 0.355 RESID 45 (K): CB 32.767 32.767 33.891 -1.123 RESID 45 (K): H 7.809 7.809 8.789 -0.980 RESID 46 (V): N 128.519 128.519 125.309 3.210 RESID 46 (V): HA 5.094 5.094 5.021 0.073 RESID 46 (V): C 176.486 176.486 175.450 1.036 RESID 46 (V): CA 60.630 60.630 60.818 -0.188 RESID 46 (V): CB 30.644 30.644 33.268 -2.624 RESID 46 (V): H 8.546 8.546 8.567 -0.021 RESID 47 (T): N 122.092 122.092 121.303 0.789 RESID 47 (T): HA 4.745 4.745 4.816 -0.071 RESID 47 (T): C 173.200 173.200 174.899 -1.699 RESID 47 (T): CA 58.111 58.111 58.994 -0.883 RESID 47 (T): CB 68.945 68.945 70.725 -1.780 RESID 47 (T): H 8.209 8.209 8.005 0.204 RESID 48 (S): N 121.789 121.789 117.077 4.712 RESID 48 (S): HA 4.182 4.182 4.644 -0.462 RESID 48 (S): CA 59.922 59.922 60.701 -0.779 RESID 48 (S): CB 62.687 62.687 63.699 -1.012 RESID 48 (S): H 8.488 8.488 8.558 -0.070 RESID 49 (N): N 117.861 117.861 119.547 -1.686 RESID 49 (N): HA 4.619 4.619 4.920 -0.301 RESID 49 (N): CA 52.669 52.669 53.181 -0.512 RESID 49 (N): CB 38.134 38.134 39.029 -0.895 RESID 49 (N): H 7.971 7.971 7.814 0.157 RESID 50 (A): N 122.951 122.951 123.602 -0.651 RESID 50 (A): HA 4.150 4.150 4.381 -0.231 RESID 50 (A): C 175.233 175.233 176.055 -0.822 RESID 50 (A): CA 50.398 50.398 50.361 0.037 RESID 50 (A): CB 18.450 18.450 18.862 -0.412 RESID 50 (A): H 6.921 6.921 7.386 -0.465 RESID 51 (P): HA 4.028 4.028 4.167 -0.139 RESID 51 (P): CA 63.151 63.151 63.947 -0.796 RESID 51 (P): CB 31.212 31.212 32.048 -0.836 RESID 52 (Y): N 112.004 112.004 115.669 -3.665 RESID 52 (Y): HA 5.101 5.101 5.187 -0.086 RESID 52 (Y): C 174.249 174.249 174.779 -0.530 RESID 52 (Y): CA 55.799 55.799 56.555 -0.756 RESID 52 (Y): CB 40.342 40.342 40.946 -0.604 RESID 52 (Y): H 6.445 6.445 7.564 -1.119 RESID 53 (H): N 118.392 118.392 120.209 -1.817 RESID 53 (H): HA 4.968 4.968 4.953 0.015 RESID 53 (H): C 173.140 173.140 173.648 -0.508 RESID 53 (H): CA 53.622 53.622 55.044 -1.422 RESID 53 (H): CB 29.736 29.736 33.053 -3.317 RESID 53 (H): H 9.062 9.062 9.403 -0.341 RESID 54 (L): N 127.637 127.637 126.767 0.870 RESID 54 (L): HA 4.970 4.970 5.086 -0.116 RESID 54 (L): C 173.710 173.710 174.651 -0.941 RESID 54 (L): CA 54.094 54.094 53.118 0.976 RESID 54 (L): CB 42.933 42.933 43.985 -1.052 RESID 54 (L): H 9.400 9.400 8.450 0.950 RESID 55 (V): N 127.777 127.777 122.920 4.857 RESID 55 (V): HA 4.471 4.471 5.154 -0.683 RESID 55 (V): C 176.429 176.429 174.983 1.446 RESID 55 (V): CA 60.351 60.351 59.695 0.656 RESID 55 (V): CB 33.745 33.745 32.926 0.819 RESID 55 (V): H 9.320 9.320 8.765 0.555 RESID 56 (L): N 126.821 126.821 128.608 -1.787 RESID 56 (L): HA 4.472 4.472 4.776 -0.304 RESID 56 (L): C 175.541 175.541 176.848 -1.307 RESID 56 (L): CA 54.196 54.196 54.988 -0.792 RESID 56 (L): CB 39.330 39.330 41.153 -1.823 RESID 56 (L): H 8.955 8.955 8.787 0.168 RESID 57 (V): N 125.958 125.958 124.345 1.613 RESID 57 (V): HA 3.651 3.651 4.033 -0.382 RESID 57 (V): C 175.937 175.937 175.436 0.501 RESID 57 (V): CA 65.134 65.134 64.891 0.243 RESID 57 (V): CB 32.593 32.593 32.591 0.002 RESID 57 (V): H 8.442 8.442 8.891 -0.449 RESID 58 (R): N 115.546 115.546 116.915 -1.369 RESID 58 (R): HA 4.490 4.490 4.557 -0.067 RESID 58 (R): C 173.341 173.341 173.183 0.158 RESID 58 (R): CA 57.178 57.178 56.113 1.065 RESID 58 (R): CB 33.209 33.209 33.420 -0.211 RESID 58 (R): H 7.449 7.449 7.687 -0.238 RESID 59 (E): N 125.444 125.444 124.976 0.468 RESID 59 (E): HA 4.541 4.541 5.357 -0.816 RESID 59 (E): C 174.245 174.245 174.698 -0.453 RESID 59 (E): CA 54.957 54.957 55.221 -0.265 RESID 59 (E): CB 32.329 32.329 32.758 -0.430 RESID 59 (E): H 8.128 8.128 8.643 -0.515 RESID 60 (D): N 124.104 124.104 126.956 -2.852 RESID 60 (D): HA 5.012 5.012 4.921 0.091 RESID 60 (D): C 174.654 174.654 174.589 0.065 RESID 60 (D): CA 53.142 53.142 53.541 -0.400 RESID 60 (D): CB 44.827 44.827 43.798 1.029 RESID 60 (D): H 8.773 8.773 8.896 -0.123 RESID 61 (N): N 122.730 122.730 120.332 2.398 RESID 61 (N): HA 5.374 5.374 5.154 0.220 RESID 61 (N): CA 52.700 52.700 52.816 -0.116 RESID 61 (N): CB 41.045 41.045 40.020 1.025 RESID 61 (N): H 8.577 8.577 8.677 -0.100 RESID 62 (Q): N 120.643 120.643 124.283 -3.640 RESID 62 (Q): HA 5.380 5.380 4.536 0.844 RESID 62 (Q): C 174.863 174.863 174.779 0.084 RESID 62 (Q): H 8.751 8.751 9.061 -0.310 RESID 63 (Q): N 122.150 122.150 120.775 1.375 RESID 63 (Q): HA 5.290 5.290 4.918 0.372 RESID 63 (Q): C 174.012 174.012 175.457 -1.445 RESID 63 (Q): CA 54.792 54.792 55.026 -0.234 RESID 63 (Q): CB 31.672 31.672 30.270 1.402 RESID 63 (Q): H 8.645 8.645 8.631 0.014 RESID 64 (R): N 122.735 122.735 124.977 -2.242 RESID 64 (R): HA 4.785 4.785 4.893 -0.108 RESID 64 (R): C 174.956 174.956 175.145 -0.189 RESID 64 (R): H 8.752 8.752 8.803 -0.051 RESID 65 (T): N 119.873 119.873 117.006 2.867 RESID 65 (T): HA 4.380 4.380 4.648 -0.268 RESID 65 (T): C 174.269 174.269 174.946 -0.677 RESID 65 (T): CA 62.358 62.358 61.634 0.724 RESID 65 (T): CB 69.224 69.224 69.744 -0.520 RESID 65 (T): H 8.724 8.724 8.341 0.383 RESID 66 (V): N 124.436 124.436 120.495 3.941 RESID 66 (V): HA 3.990 3.990 4.214 -0.224 RESID 66 (V): C 175.264 175.264 175.737 -0.473 RESID 66 (V): CA 61.905 61.905 61.557 0.348 RESID 66 (V): CB 33.196 33.196 32.600 0.596 RESID 66 (V): H 8.432 8.432 8.362 0.070 RESID 67 (S): N 115.742 115.742 114.148 1.594 RESID 67 (S): HA 4.390 4.390 4.240 0.150 RESID 67 (S): C 173.446 173.446 173.494 -0.048 RESID 67 (S): CA 57.238 57.238 58.694 -1.456 RESID 67 (S): CB 63.944 63.944 63.515 0.429 RESID 67 (S): H 7.786 7.786 7.992 -0.206 RESID 68 (Y): N 122.316 122.316 120.830 1.486 RESID 68 (Y): HA 4.637 4.637 5.039 -0.402 RESID 68 (Y): C 176.250 176.250 174.829 1.421 RESID 68 (Y): CA 57.300 57.300 56.337 0.963 RESID 68 (Y): CB 39.203 39.203 39.204 -0.001 RESID 68 (Y): H 8.319 8.319 8.584 -0.265 RESID 69 (T): N 115.073 115.073 115.256 -0.183 RESID 69 (T): HA 4.183 4.183 4.266 -0.083 RESID 69 (T): C 175.237 175.237 176.226 -0.989 RESID 69 (T): CA 61.799 61.799 60.809 0.990 RESID 69 (T): CB 69.556 69.556 69.730 -0.174 RESID 69 (T): H 8.396 8.396 8.432 -0.036 RESID 70 (G): N 110.945 110.945 110.654 0.291 RESID 70 (G): C 174.230 174.230 173.969 0.261 RESID 70 (G): CA 45.537 45.537 45.308 0.229 RESID 70 (G): H 8.011 8.011 8.669 -0.658 RESID 71 (S): N 114.877 114.877 115.194 -0.317 RESID 71 (S): HA 4.310 4.310 4.569 -0.259 RESID 71 (S): C 174.328 174.328 173.452 0.876 RESID 71 (S): CA 57.934 57.934 58.605 -0.671 RESID 71 (S): CB 63.469 63.469 66.314 -2.845 RESID 71 (S): H 7.956 7.956 7.979 -0.023 RESID 72 (A): N 124.801 124.801 123.728 1.073 RESID 72 (A): HA 4.153 4.153 4.700 -0.547 RESID 72 (A): C 177.606 177.606 176.802 0.804 RESID 72 (A): CA 52.640 52.640 52.002 0.638 RESID 72 (A): CB 18.699 18.699 20.906 -2.207 RESID 72 (A): H 8.275 8.275 7.421 0.854 RESID 73 (R): N 117.620 117.620 121.037 -3.417 RESID 73 (R): HA 4.171 4.171 3.949 0.222 RESID 73 (R): C 176.083 176.083 176.350 -0.267 RESID 73 (R): CA 55.869 55.869 56.310 -0.441 RESID 73 (R): CB 30.504 30.504 27.899 2.605 RESID 73 (R): H 7.976 7.976 8.737 -0.761 RESID 74 (G): N 108.468 108.468 107.366 1.102 RESID 74 (G): C 172.603 172.603 174.548 -1.945 RESID 74 (G): H 7.846 7.846 8.025 -0.179 RESID 75 (A): N 123.096 123.096 122.853 0.243 RESID 75 (A): HA 4.283 4.283 4.351 -0.068 RESID 75 (A): CA 51.829 51.829 51.515 0.314 RESID 75 (A): CB 20.165 20.165 20.032 0.134 RESID 75 (A): H 8.083 8.083 7.695 0.388 RESID 76 (E): N 119.605 119.605 115.886 3.719 RESID 76 (E): HA 4.324 4.324 4.163 0.161 RESID 76 (E): C 175.019 175.019 174.120 0.899 RESID 76 (E): H 7.982 7.982 7.930 0.052 RESID 77 (F): N 121.913 121.913 118.315 3.598 RESID 77 (F): HA 5.114 5.114 5.056 0.058 RESID 77 (F): C 173.621 173.621 174.748 -1.127 RESID 77 (F): CA 55.713 55.713 56.640 -0.927 RESID 77 (F): CB 42.341 42.341 42.574 -0.233 RESID 77 (F): H 8.884 8.884 7.987 0.897 RESID 78 (E): N 121.292 121.292 120.511 0.781 RESID 78 (E): HA 4.945 4.945 4.889 0.056 RESID 78 (E): C 175.562 175.562 174.550 1.012 RESID 78 (E): CA 54.596 54.596 54.977 -0.381 RESID 78 (E): CB 33.447 33.447 33.188 0.259 RESID 78 (E): H 9.108 9.108 8.806 0.302 RESID 79 (L): N 131.195 131.195 125.225 5.970 RESID 79 (L): HA 5.170 5.170 5.341 -0.171 RESID 79 (L): C 175.730 175.730 176.185 -0.455 RESID 79 (L): CA 53.741 53.741 53.225 0.516 RESID 79 (L): CB 43.627 43.627 43.948 -0.321 RESID 79 (L): H 9.534 9.534 8.871 0.663 RESID 80 (T): N 116.461 116.461 120.877 -4.416 RESID 80 (T): HA 5.072 5.072 5.053 0.019 RESID 80 (T): C 173.854 173.854 172.947 0.907 RESID 80 (T): CA 61.613 61.613 61.584 0.029 RESID 80 (T): CB 71.007 71.007 70.967 0.040 RESID 80 (T): H 8.533 8.533 8.273 0.260 RESID 81 (N): N 127.035 127.035 125.072 1.963 RESID 81 (N): HA 5.582 5.582 5.537 0.045 RESID 81 (N): C 173.309 173.309 173.924 -0.615 RESID 81 (N): CA 51.878 51.878 52.157 -0.279 RESID 81 (N): CB 42.000 42.000 42.234 -0.234 RESID 81 (N): H 8.817 8.817 8.962 -0.145 RESID 82 (T): N 118.340 118.340 122.024 -3.684 RESID 82 (T): HA 5.222 5.222 4.986 0.236 RESID 82 (T): C 174.330 174.330 173.058 1.272 RESID 82 (T): CA 60.911 60.911 61.817 -0.906 RESID 82 (T): CB 71.607 71.607 70.858 0.749 RESID 82 (T): H 8.594 8.594 9.019 -0.425 RESID 83 (I): N 122.912 122.912 127.898 -4.986 RESID 83 (I): HA 4.900 4.900 4.642 0.258 RESID 83 (I): C 174.633 174.633 174.306 0.327 RESID 83 (I): CA 60.624 60.624 60.139 0.485 RESID 83 (I): CB 42.031 42.031 38.419 3.611 RESID 83 (I): H 8.867 8.867 9.014 -0.147 RESID 84 (N): N 126.491 126.491 125.367 1.124 RESID 84 (N): HA 5.207 5.207 4.956 0.251 RESID 84 (N): C 173.972 173.972 174.234 -0.262 RESID 84 (N): CA 52.704 52.704 52.666 0.037 RESID 84 (N): CB 40.130 40.130 40.816 -0.686 RESID 84 (N): H 8.782 8.782 9.090 -0.308 RESID 85 (Y): N 120.162 120.162 118.846 1.316 RESID 85 (Y): HA 5.731 5.731 5.471 0.260 RESID 85 (Y): C 172.303 172.303 173.248 -0.945 RESID 85 (Y): CA 55.193 55.193 55.797 -0.604 RESID 85 (Y): CB 42.431 42.431 41.858 0.574 RESID 85 (Y): H 8.895 8.895 8.433 0.462 RESID 86 (E): N 118.783 118.783 119.241 -0.458 RESID 86 (E): HA 5.003 5.003 4.914 0.089 RESID 86 (E): C 175.468 175.468 174.656 0.812 RESID 86 (E): CA 53.763 53.763 54.348 -0.585 RESID 86 (E): CB 33.572 33.572 34.817 -1.245 RESID 86 (E): H 9.161 9.161 8.749 0.412 RESID 87 (I): N 119.716 119.716 124.195 -4.479 RESID 87 (I): HA 5.164 5.164 5.151 0.013 RESID 87 (I): C 174.776 174.776 174.842 -0.066 RESID 87 (I): CA 59.359 59.359 58.312 1.047 RESID 87 (I): CB 37.917 37.917 38.140 -0.223 RESID 87 (I): H 8.490 8.490 9.130 -0.640 RESID 88 (V): N 129.762 129.762 127.987 1.775 RESID 88 (V): HA 4.742 4.742 4.800 -0.058 RESID 88 (V): C 176.193 176.193 175.844 0.349 RESID 88 (V): CA 60.898 60.898 61.073 -0.175 RESID 88 (V): CB 35.056 35.056 33.039 2.017 RESID 88 (V): H 9.662 9.662 8.825 0.837 RESID 89 (G): N 114.762 114.762 115.723 -0.961 RESID 89 (G): C 173.163 173.163 173.089 0.074 RESID 89 (G): CA 43.544 43.544 44.051 -0.507 RESID 89 (G): H 8.925 8.925 8.639 0.286 RESID 90 (A): N 125.419 125.419 121.628 3.791 RESID 90 (A): HA 4.220 4.220 4.443 -0.223 RESID 90 (A): C 178.666 178.666 176.813 1.853 RESID 90 (A): CA 52.315 52.315 50.929 1.386 RESID 90 (A): CB 18.586 18.586 20.535 -1.949 RESID 90 (A): H 8.218 8.218 8.009 0.209 RESID 91 (N): N 114.731 114.731 115.332 -0.601 RESID 91 (N): HA 4.171 4.171 4.382 -0.211 RESID 91 (N): C 173.716 173.716 174.150 -0.434 RESID 91 (N): CA 54.306 54.306 54.359 -0.053 RESID 91 (N): CB 36.930 36.930 36.802 0.128 RESID 91 (N): H 8.834 8.834 8.930 -0.096 RESID 92 (D): N 110.149 110.149 113.251 -3.102 RESID 92 (D): HA 3.812 3.812 4.188 -0.376 RESID 92 (D): C 175.028 175.028 175.161 -0.133 RESID 92 (D): CA 55.519 55.519 55.166 0.353 RESID 92 (D): CB 39.173 39.173 40.202 -1.029 RESID 92 (D): H 8.272 8.272 8.365 -0.093 RESID 93 (L): N 119.334 119.334 121.210 -1.876 RESID 93 (L): HA 4.171 4.171 4.557 -0.386 RESID 93 (L): C 175.940 175.940 176.035 -0.095 RESID 93 (L): CA 54.728 54.728 54.957 -0.229 RESID 93 (L): CB 42.249 42.249 43.615 -1.366 RESID 93 (L): H 7.043 7.043 7.659 -0.616 RESID 94 (V): N 125.271 125.271 124.754 0.517 RESID 94 (V): HA 3.713 3.713 4.085 -0.372 RESID 94 (V): C 175.993 175.993 175.754 0.239 RESID 94 (V): CA 64.195 64.195 63.849 0.346 RESID 94 (V): CB 31.253 31.253 31.660 -0.407 RESID 94 (V): H 8.502 8.502 8.457 0.045 RESID 95 (L): N 127.142 127.142 128.351 -1.209 RESID 95 (L): HA 4.159 4.159 4.433 -0.274 RESID 95 (L): C 177.361 177.361 176.712 0.649 RESID 95 (L): CA 55.684 55.684 55.904 -0.220 RESID 95 (L): CB 42.454 42.454 43.614 -1.160 RESID 95 (L): H 9.377 9.377 8.952 0.425 RESID 96 (M): N 112.901 112.901 115.199 -2.298 RESID 96 (M): HA 4.532 4.532 4.756 -0.224 RESID 96 (M): C 173.518 173.518 173.766 -0.248 RESID 96 (M): CA 54.981 54.981 54.766 0.215 RESID 96 (M): CB 36.740 36.740 36.059 0.681 RESID 96 (M): H 7.480 7.480 7.603 -0.123 RESID 97 (S): N 115.785 115.785 118.427 -2.642 RESID 97 (S): HA 4.844 4.844 4.863 -0.019 RESID 97 (S): C 172.748 172.748 173.129 -0.381 RESID 97 (S): CA 56.707 56.707 57.000 -0.293 RESID 97 (S): CB 64.406 64.406 65.074 -0.668 RESID 97 (S): H 8.326 8.326 8.429 -0.103 RESID 98 (N): N 122.291 122.291 120.694 1.597 RESID 98 (N): HA 4.498 4.498 4.794 -0.296 RESID 98 (N): C 172.093 172.093 172.302 -0.209 RESID 98 (N): CA 52.115 52.115 52.276 -0.161 RESID 98 (N): CB 42.543 42.543 40.911 1.632 RESID 98 (N): H 8.071 8.071 7.921 0.150 RESID 99 (Q): N 117.458 117.458 118.484 -1.026 RESID 99 (Q): HA 5.498 5.498 4.824 0.673 RESID 99 (Q): C 175.264 175.264 174.333 0.931 RESID 99 (Q): CA 54.123 54.123 54.280 -0.157 RESID 99 (Q): CB 32.595 32.595 32.275 0.320 RESID 99 (Q): H 9.254 9.254 8.275 0.979 RESID 100 (V): N 116.230 116.230 115.504 0.726 RESID 100 (V): HA 4.677 4.677 4.596 0.081 RESID 100 (V): C 173.634 173.634 174.179 -0.545 RESID 100 (V): CA 59.652 59.652 60.371 -0.719 RESID 100 (V): CB 34.169 34.169 35.319 -1.150 RESID 100 (V): H 8.727 8.727 8.461 0.266 RESID 101 (Q): N 122.155 122.155 120.975 1.180 RESID 101 (Q): HA 5.372 5.372 5.230 0.142 RESID 101 (Q): C 173.897 173.897 173.996 -0.099 RESID 101 (Q): CA 54.764 54.764 54.052 0.712 RESID 101 (Q): CB 34.185 34.185 32.794 1.391 RESID 101 (Q): H 8.600 8.600 8.035 0.565 RESID 102 (V): N 121.390 121.390 119.896 1.494 RESID 102 (V): HA 4.478 4.478 4.474 0.004 RESID 102 (V): C 172.571 172.571 173.624 -1.053 RESID 102 (V): CA 60.239 60.239 61.048 -0.809 RESID 102 (V): CB 35.081 35.081 35.564 -0.483 RESID 102 (V): H 8.599 8.599 8.236 0.363 RESID 103 (Q): N 124.059 124.059 126.717 -2.658 RESID 103 (Q): HA 5.609 5.609 5.143 0.466 RESID 103 (Q): C 174.976 174.976 174.925 0.051 RESID 103 (Q): CA 54.219 54.219 54.734 -0.515 RESID 103 (Q): CB 33.577 33.577 30.855 2.723 RESID 103 (Q): H 8.321 8.321 8.417 -0.096 RESID 104 (K): N 123.508 123.508 126.408 -2.900 RESID 104 (K): HA 4.657 4.657 4.573 0.084 RESID 104 (K): C 174.236 174.236 174.113 0.123 RESID 104 (K): CA 54.326 54.326 55.190 -0.864 RESID 104 (K): CB 37.702 37.702 35.739 1.963 RESID 104 (K): H 8.919 8.919 8.972 -0.053 RESID 105 (V): N 121.315 121.315 123.199 -1.884 RESID 105 (V): HA 5.112 5.112 4.146 0.966 RESID 105 (V): C 175.505 175.505 175.536 -0.031 RESID 105 (V): CA 60.630 60.630 61.961 -1.331 RESID 105 (V): CB 33.812 33.812 32.531 1.281 RESID 105 (V): H 8.260 8.260 8.430 -0.170 RESID 106 (Y): N 126.079 126.079 128.292 -2.213 RESID 106 (Y): HA 4.810 4.810 4.792 0.018 RESID 106 (Y): C 172.305 172.305 174.295 -1.990 RESID 106 (Y): CA 56.004 56.004 56.343 -0.339 RESID 106 (Y): CB 41.395 41.395 39.517 1.878 RESID 106 (Y): H 9.063 9.063 9.120 -0.057 RESID 107 (V): N 122.345 122.345 124.272 -1.927 RESID 107 (V): HA 4.317 4.317 4.521 -0.204 RESID 107 (V): H 8.061 8.061 8.551 -0.490 RESID 108 (H): N 126.177 126.177 128.207 -2.030 RESID 108 (H): HA 4.519 4.519 4.887 -0.368 RESID 108 (H): C 173.558 173.558 173.401 0.157 RESID 108 (H): CA 55.670 55.670 55.696 -0.026 RESID 108 (H): CB 31.110 31.110 32.182 -1.073 RESID 108 (H): H 8.704 8.704 8.761 -0.057 RESID 109 (D): N 126.532 126.532 122.195 4.337 RESID 109 (D): HA 4.477 4.477 4.927 -0.450 RESID 109 (D): C 176.580 176.580 176.137 0.443 RESID 109 (D): CA 52.732 52.732 53.330 -0.598 RESID 109 (D): CB 41.649 41.649 41.021 0.628 RESID 109 (D): H 8.189 8.189 8.385 -0.196 RESID 110 (E): N 123.526 123.526 120.685 2.841 RESID 110 (E): HA 3.909 3.909 4.258 -0.349 RESID 110 (E): C 176.637 176.637 177.212 -0.575 RESID 110 (E): CA 57.604 57.604 57.984 -0.380 RESID 110 (E): CB 29.328 29.328 30.111 -0.784 RESID 110 (E): H 8.583 8.583 8.905 -0.322 RESID 111 (N): N 116.052 116.052 115.893 0.159 RESID 111 (N): HA 4.560 4.560 4.806 -0.246 RESID 111 (N): C 174.960 174.960 174.816 0.144 RESID 111 (N): CA 53.556 53.556 53.077 0.479 RESID 111 (N): CB 38.658 38.658 39.207 -0.549 RESID 111 (N): H 8.381 8.381 8.216 0.165 RESID 112 (N): N 118.383 118.383 120.562 -2.179 RESID 112 (N): HA 4.599 4.599 4.812 -0.213 RESID 112 (N): C 175.021 175.021 175.093 -0.072 RESID 112 (N): CA 52.453 52.453 53.079 -0.626 RESID 112 (N): CB 38.144 38.144 37.977 0.167 RESID 112 (N): H 7.698 7.698 8.174 -0.476 RESID 113 (L): N 123.168 123.168 124.483 -1.315 RESID 113 (L): HA 4.059 4.059 4.450 -0.391 RESID 113 (L): C 178.231 178.231 177.261 0.970 RESID 113 (L): CA 56.547 56.547 56.784 -0.237 RESID 113 (L): CB 41.602 41.602 42.189 -0.587 RESID 113 (L): H 8.318 8.318 7.843 0.475 RESID 114 (I): N 118.587 118.587 116.884 1.703 RESID 114 (I): HA 3.987 3.987 4.208 -0.221 RESID 114 (I): C 177.277 177.277 178.246 -0.969 RESID 114 (I): CA 61.888 61.888 62.261 -0.373 RESID 114 (I): CB 38.014 38.014 38.458 -0.444 RESID 114 (I): H 7.903 7.903 8.086 -0.183 RESID 115 (G): N 110.527 110.527 109.394 1.133 RESID 115 (G): C 175.309 175.309 175.787 -0.478 RESID 115 (G): CA 45.748 45.748 47.483 -1.735 RESID 115 (G): H 8.091 8.091 8.558 -0.467 RESID 116 (S): N 116.817 116.817 117.155 -0.338 RESID 116 (S): HA 4.274 4.274 4.133 0.141 RESID 116 (S): C 175.338 175.338 176.305 -0.967 RESID 116 (S): CA 60.457 60.457 62.576 -2.119 RESID 116 (S): CB 63.087 63.087 63.209 -0.122 RESID 116 (S): H 8.274 8.274 8.384 -0.110 RESID 117 (D): N 121.707 121.707 119.671 2.036 RESID 117 (D): HA 4.353 4.353 4.297 0.056 RESID 117 (D): C 178.565 178.565 177.493 1.072 RESID 117 (D): CA 56.480 56.480 56.392 0.088 RESID 117 (D): CB 40.113 40.113 40.963 -0.850 RESID 117 (D): H 8.478 8.478 7.836 0.642 RESID 118 (Q): N 120.557 120.557 117.683 2.874 RESID 118 (Q): HA 4.009 4.009 4.183 -0.174 RESID 118 (Q): C 176.125 176.125 178.245 -2.120 RESID 118 (Q): CA 58.435 58.435 58.066 0.369 RESID 118 (Q): CB 28.016 28.016 29.029 -1.013 RESID 118 (Q): H 8.000 8.000 7.330 0.670 RESID 119 (E): N 121.093 121.093 119.537 1.556 RESID 119 (E): HA 3.887 3.887 4.233 -0.346 RESID 119 (E): C 178.526 178.526 178.361 0.165 RESID 119 (E): CA 59.168 59.168 57.895 1.273 RESID 119 (E): CB 29.598 29.598 29.350 0.248 RESID 119 (E): H 8.154 8.154 8.214 -0.060 RESID 120 (A): N 121.017 121.017 122.267 -1.250 RESID 120 (A): HA 3.588 3.588 3.936 -0.348 RESID 120 (A): C 179.194 179.194 179.022 0.172 RESID 120 (A): CA 54.712 54.712 54.891 -0.179 RESID 120 (A): CB 17.532 17.532 18.020 -0.488 RESID 120 (A): H 8.022 8.022 7.974 0.048 RESID 121 (A): N 119.511 119.511 119.734 -0.223 RESID 121 (A): HA 3.849 3.849 3.853 -0.004 RESID 121 (A): C 176.545 176.545 179.196 -2.651 RESID 121 (A): CA 54.999 54.999 54.575 0.424 RESID 121 (A): CB 17.817 17.817 18.021 -0.204 RESID 121 (A): H 7.716 7.716 7.875 -0.159 RESID 122 (Q): N 119.148 119.148 118.725 0.423 RESID 122 (Q): HA 3.973 3.973 4.067 -0.094 RESID 122 (Q): CA 58.553 58.553 58.504 0.049 RESID 122 (Q): CB 27.701 27.701 28.552 -0.851 RESID 122 (Q): H 7.938 7.938 8.060 -0.122 RESID 123 (L): N 121.146 121.146 118.963 2.183 RESID 123 (L): HA 3.956 3.956 3.946 0.010 RESID 123 (L): C 179.344 179.344 178.775 0.569 RESID 123 (L): CA 57.763 57.763 57.053 0.710 RESID 123 (L): CB 41.695 41.695 40.747 0.948 RESID 123 (L): H 7.900 7.900 7.365 0.535 RESID 124 (R): N 117.698 117.698 119.624 -1.926 RESID 124 (R): HA 3.876 3.876 4.042 -0.166 RESID 124 (R): C 179.699 179.699 178.273 1.426 RESID 124 (R): CA 59.587 59.587 59.259 0.328 RESID 124 (R): CB 29.571 29.571 30.200 -0.629 RESID 124 (R): H 8.194 8.194 8.143 0.051 RESID 125 (S): N 115.296 115.296 113.948 1.348 RESID 125 (S): HA 4.055 4.055 4.238 -0.183 RESID 125 (S): C 179.710 179.710 176.803 2.907 RESID 125 (S): CA 59.360 59.360 61.246 -1.886 RESID 125 (S): CB 62.382 62.382 62.879 -0.497 RESID 125 (S): H 7.784 7.784 8.087 -0.303 RESID 126 (E): N 123.239 123.239 122.614 0.625 RESID 126 (E): HA 3.890 3.890 4.060 -0.170 RESID 126 (E): H 7.961 7.961 7.600 0.361 RESID 127 (M): N 118.440 118.440 117.661 0.779 RESID 127 (M): HA 3.891 3.891 4.482 -0.591 RESID 127 (M): H 8.409 8.409 7.686 0.723 RESID 129 (R): N 118.026 118.026 119.195 -1.169 RESID 129 (R): HA 3.848 3.848 3.966 -0.118 RESID 129 (R): H 7.579 7.579 8.360 -0.781 RESID 130 (D): N 120.072 120.072 120.559 -0.487 RESID 130 (D): HA 4.262 4.262 4.396 -0.134 RESID 130 (D): CA 57.362 57.362 57.607 -0.245 RESID 130 (D): CB 41.111 41.111 40.735 0.376 RESID 130 (D): H 7.946 7.946 7.760 0.186 RESID 131 (L): N 120.408 120.408 120.357 0.051 RESID 131 (L): HA 3.839 3.839 4.013 -0.174 RESID 131 (L): H 8.212 8.212 7.951 0.261 RESID 132 (I): N 118.499 118.499 117.245 1.254 RESID 132 (I): HA 3.440 3.440 3.645 -0.205 RESID 132 (I): CA 64.309 64.309 63.894 0.415 RESID 132 (I): CB 36.324 36.324 36.597 -0.273 RESID 132 (I): H 8.183 8.183 7.570 0.613 RESID 133 (Q): N 121.151 121.151 119.880 1.271 RESID 133 (Q): HA 3.900 3.900 4.001 -0.101 RESID 133 (Q): CA 59.285 59.285 59.095 0.190 RESID 133 (Q): CB 27.720 27.720 28.668 -0.948 RESID 133 (Q): H 8.224 8.224 7.773 0.451 RESID 134 (Q): N 118.656 118.656 117.417 1.239 RESID 134 (Q): HA 3.898 3.898 4.134 -0.236 RESID 134 (Q): CA 59.616 59.616 57.886 1.730 RESID 134 (Q): CB 29.344 29.344 28.743 0.601 RESID 134 (Q): H 8.377 8.377 8.015 0.362 RESID 135 (L): N 120.442 120.442 120.807 -0.365 RESID 135 (L): HA 3.623 3.623 4.063 -0.440 RESID 135 (L): C 178.231 178.231 178.853 -0.622 RESID 135 (L): CA 58.204 58.204 57.466 0.738 RESID 135 (L): CB 41.891 41.891 42.090 -0.199 RESID 135 (L): H 8.327 8.327 8.245 0.082 RESID 136 (S): N 113.641 113.641 115.801 -2.160 RESID 136 (S): HA 3.840 3.840 3.942 -0.102 RESID 136 (S): CA 62.681 62.681 61.703 0.978 RESID 136 (S): CB 62.853 62.853 62.459 0.394 RESID 136 (S): H 8.411 8.411 8.420 -0.009 RESID 137 (M): N 118.314 118.314 121.566 -3.252 RESID 137 (M): HA 3.962 3.962 4.148 -0.186 RESID 137 (M): C 179.626 179.626 177.891 1.735 RESID 137 (M): CA 58.585 58.585 58.709 -0.124 RESID 137 (M): CB 32.167 32.167 32.505 -0.338 RESID 137 (M): H 8.069 8.069 7.535 0.534 RESID 138 (R): N 118.991 118.991 118.023 0.968 RESID 138 (R): HA 3.946 3.946 4.164 -0.218 RESID 138 (R): C 179.878 179.878 178.104 1.774 RESID 138 (R): CA 58.280 58.280 58.059 0.221 RESID 138 (R): CB 28.946 28.946 29.611 -0.665 RESID 138 (R): H 7.798 7.798 7.741 0.057 RESID 139 (L): N 118.356 118.356 119.767 -1.411 RESID 139 (L): HA 3.910 3.910 3.950 -0.040 RESID 139 (L): C 178.953 178.953 179.230 -0.277 RESID 139 (L): CA 56.982 56.982 58.022 -1.040 RESID 139 (L): CB 41.620 41.620 41.308 0.312 RESID 139 (L): H 7.844 7.844 7.792 0.052 RESID 140 (Q): N 118.057 118.057 118.435 -0.378 RESID 140 (Q): HA 3.336 3.336 4.181 -0.845 RESID 140 (Q): C 175.613 175.613 177.051 -1.438 RESID 140 (Q): CA 58.180 58.180 58.573 -0.393 RESID 140 (Q): CB 28.471 28.471 28.630 -0.159 RESID 140 (Q): H 7.957 7.957 7.889 0.068 RESID 141 (A): N 116.954 116.954 120.807 -3.853 RESID 141 (A): HA 4.142 4.142 4.539 -0.397 RESID 141 (A): C 177.784 177.784 176.734 1.050 RESID 141 (A): CA 51.959 51.959 51.205 0.754 RESID 141 (A): CB 19.007 19.007 19.176 -0.169 RESID 141 (A): H 6.866 6.866 7.396 -0.530 RESID 142 (L): N 117.770 117.770 121.362 -3.592 RESID 142 (L): HA 4.513 4.513 4.481 0.032 RESID 142 (L): C 176.673 176.673 175.972 0.701 RESID 142 (L): CA 54.505 54.505 54.656 -0.151 RESID 142 (L): CB 43.211 43.211 43.650 -0.439 RESID 142 (L): H 6.987 6.987 7.331 -0.344 RESID 143 (T): N 109.535 109.535 119.921 -10.386 RESID 143 (T): HA 4.781 4.781 4.760 0.021 RESID 143 (T): C 173.488 173.488 173.601 -0.113 RESID 143 (T): CA 57.731 57.731 58.783 -1.052 RESID 143 (T): CB 69.561 69.561 70.203 -0.642 RESID 143 (T): H 7.460 7.460 8.045 -0.585 RESID 144 (P): HA 3.980 3.980 4.022 -0.042 RESID 144 (P): CA 65.546 65.546 65.539 0.007 RESID 144 (P): CB 31.597 31.597 31.713 -0.116 RESID 145 (A): N 117.211 117.211 119.620 -2.409 RESID 145 (A): HA 4.056 4.056 3.977 0.079 RESID 145 (A): CA 55.023 55.023 55.373 -0.350 RESID 145 (A): CB 18.087 18.087 18.245 -0.158 RESID 145 (A): H 7.993 7.993 8.458 -0.465 RESID 146 (Q): N 118.478 118.478 118.103 0.375 RESID 146 (Q): HA 3.963 3.963 4.315 -0.352 RESID 146 (Q): C 179.928 179.928 178.797 1.131 RESID 146 (Q): CA 58.349 58.349 58.873 -0.524 RESID 146 (Q): CB 28.591 28.591 28.355 0.236 RESID 146 (Q): H 7.718 7.718 7.840 -0.122 RESID 147 (L): N 121.575 121.575 120.979 0.596 RESID 147 (L): HA 3.808 3.808 3.941 -0.133 RESID 147 (L): C 178.060 178.060 178.806 -0.746 RESID 147 (L): CA 57.753 57.753 57.698 0.055 RESID 147 (L): CB 40.179 40.179 41.448 -1.269 RESID 147 (L): H 7.731 7.731 7.331 0.400 RESID 148 (D): N 120.271 120.271 119.559 0.712 RESID 148 (D): HA 4.438 4.438 4.383 0.055 RESID 148 (D): C 179.343 179.343 178.304 1.039 RESID 148 (D): CA 57.107 57.107 58.137 -1.030 RESID 148 (D): CB 40.248 40.248 41.268 -1.020 RESID 148 (D): H 8.679 8.679 8.564 0.115 RESID 149 (E): N 120.247 120.247 118.762 1.485 RESID 149 (E): HA 4.112 4.112 4.055 0.057 RESID 149 (E): C 178.408 178.408 178.700 -0.292 RESID 149 (E): CA 58.770 58.770 59.094 -0.324 RESID 149 (E): CB 28.795 28.795 29.313 -0.518 RESID 149 (E): H 7.736 7.736 8.368 -0.632 RESID 150 (A): N 121.954 121.954 122.207 -0.253 RESID 150 (A): HA 4.140 4.140 3.970 0.170 RESID 150 (A): C 180.839 180.839 179.791 1.048 RESID 150 (A): CA 54.787 54.787 55.170 -0.384 RESID 150 (A): CB 17.769 17.769 18.371 -0.602 RESID 150 (A): H 7.992 7.992 7.924 0.068 RESID 151 (Q): N 121.355 121.355 119.335 2.020 RESID 151 (Q): HA 3.823 3.823 4.032 -0.209 RESID 151 (Q): C 177.510 177.510 178.200 -0.690 RESID 151 (Q): CA 59.430 59.430 58.651 0.779 RESID 151 (Q): CB 27.940 27.940 28.412 -0.472 RESID 151 (Q): H 8.782 8.782 8.077 0.705 RESID 152 (R): N 119.576 119.576 119.642 -0.066 RESID 152 (R): HA 4.020 4.020 4.221 -0.201 RESID 152 (R): C 180.673 180.673 179.080 1.593 RESID 152 (R): CA 59.722 59.722 59.409 0.313 RESID 152 (R): CB 30.129 30.129 30.111 0.018 RESID 152 (R): H 8.014 8.014 7.961 0.053 RESID 153 (Q): N 118.474 118.474 118.192 0.282 RESID 153 (Q): HA 4.013 4.013 4.087 -0.074 RESID 153 (Q): C 178.810 178.810 178.204 0.606 RESID 153 (Q): CA 58.647 58.647 58.621 0.026 RESID 153 (Q): CB 27.841 27.841 28.106 -0.265 RESID 153 (Q): H 8.281 8.281 8.361 -0.080 RESID 154 (A): N 123.366 123.366 123.153 0.213 RESID 154 (A): HA 4.148 4.148 4.055 0.093 RESID 154 (A): C 181.219 181.219 179.768 1.451 RESID 154 (A): CA 54.938 54.938 54.917 0.021 RESID 154 (A): CB 18.474 18.474 18.001 0.473 RESID 154 (A): H 8.379 8.379 7.672 0.707 RESID 155 (E): N 119.814 119.814 119.489 0.325 RESID 155 (E): HA 3.852 3.852 3.895 -0.043 RESID 155 (E): C 181.624 181.624 179.068 2.556 RESID 155 (E): CA 59.224 59.224 59.571 -0.346 RESID 155 (E): CB 29.183 29.183 29.600 -0.417 RESID 155 (E): H 8.593 8.593 8.385 0.208 RESID 156 (A): N 121.979 121.979 121.843 0.136 RESID 156 (A): HA 4.066 4.066 4.045 0.021 RESID 156 (A): C 180.926 180.926 179.389 1.537 RESID 156 (A): CA 54.703 54.703 55.303 -0.600 RESID 156 (A): CB 17.610 17.610 18.251 -0.641 RESID 156 (A): H 7.786 7.786 8.161 -0.375 RESID 157 (K): N 119.944 119.944 119.238 0.706 RESID 157 (K): HA 4.010 4.010 3.973 0.037 RESID 157 (K): C 178.564 178.564 178.425 0.139 RESID 157 (K): CA 58.684 58.684 59.395 -0.711 RESID 157 (K): CB 31.471 31.471 32.540 -1.069 RESID 157 (K): H 7.907 7.907 8.134 -0.227 RESID 158 (A): N 121.041 121.041 121.333 -0.292 RESID 158 (A): HA 4.091 4.091 4.086 0.005 RESID 158 (A): CA 54.712 54.712 55.276 -0.564 RESID 158 (A): CB 17.795 17.795 18.209 -0.413 RESID 158 (A): H 7.849 7.849 8.449 -0.600 RESID 159 (K): N 118.733 118.733 119.098 -0.365 RESID 159 (K): HA 4.006 4.006 4.082 -0.076 RESID 159 (K): CA 58.720 58.720 58.787 -0.067 RESID 159 (K): CB 32.568 32.568 32.557 0.011 RESID 159 (K): H 7.886 7.886 8.001 -0.115 RESID 160 (A): N 121.395 121.395 122.787 -1.392 RESID 160 (A): HA 4.103 4.103 4.048 0.055 RESID 160 (A): CA 54.342 54.342 55.410 -1.067 RESID 160 (A): CB 17.929 17.929 18.022 -0.093 RESID 160 (A): H 7.723 7.723 8.390 -0.667 RESID 161 (E): N 118.001 118.001 117.787 0.214 RESID 161 (E): HA 3.996 3.996 4.072 -0.076 RESID 161 (E): CA 58.087 58.087 58.770 -0.683 RESID 161 (E): CB 29.453 29.453 29.232 0.221 RESID 161 (E): H 8.066 8.066 8.210 -0.144 RESID 162 (A): N 121.483 121.483 122.659 -1.176 RESID 162 (A): HA 4.103 4.103 4.214 -0.111 RESID 162 (A): C 180.513 180.513 179.948 0.565 RESID 162 (A): CA 53.743 53.743 54.496 -0.753 RESID 162 (A): CB 18.250 18.250 19.179 -0.929 RESID 162 (A): H 7.719 7.719 7.390 0.329 RESID 163 (E): N 117.589 117.589 119.296 -1.707 RESID 163 (E): HA 4.027 4.027 4.060 -0.033 RESID 163 (E): C 174.054 174.054 178.518 -4.464 RESID 163 (E): CA 57.185 57.185 58.424 -1.239 RESID 163 (E): CB 29.586 29.586 29.123 0.463 RESID 163 (E): H 7.889 7.889 8.306 -0.417 RESID 164 (A): N 121.791 121.791 121.203 0.588 RESID 164 (A): HA 4.162 4.162 4.137 0.025 RESID 164 (A): C 176.384 176.384 178.312 -1.928 RESID 164 (A): CA 52.656 52.656 53.251 -0.595 RESID 164 (A): CB 18.655 18.655 18.947 -0.292 RESID 164 (A): H 7.586 7.586 7.892 -0.306 RESID 165 (L): N 119.834 119.834 117.185 2.649 RESID 165 (L): HA 4.221 4.221 4.355 -0.134 RESID 165 (L): C 179.010 179.010 176.340 2.670 RESID 165 (L): CA 54.951 54.951 54.406 0.545 RESID 165 (L): CB 41.906 41.906 42.662 -0.756 RESID 165 (L): H 7.675 7.675 7.475 0.200 N HA C CA CB H RESID 3 (S): 0.583 -0.471 ----- -0.194 -0.851 -0.298 RESID 4 (G): -2.827 ----- 0.831 -0.310 ----- -0.186 RESID 5 (F): 3.061 -0.512 1.463 1.772 -0.971 0.785 RESID 6 (Q): 0.269 -0.531 0.824 0.082 -1.792 -0.495 RESID 7 (L): 1.532 -0.713 0.511 0.840 -1.015 -0.277 RESID 8 (R): 0.794 -0.330 -0.115 0.321 -0.148 -0.146 RESID 9 (G): 0.621 ----- -0.515 -0.513 ----- -0.033 RESID 10 (L): -0.106 -0.323 0.152 0.374 -1.458 0.266 RESID 11 (G): -1.192 ----- -0.896 -0.520 ----- -0.214 RESID 12 (D): 2.184 -0.296 1.535 0.338 -0.826 0.243 RESID 13 (A): 1.517 -0.448 0.949 0.507 -0.996 -0.264 RESID 14 (Q): 0.734 -0.442 0.706 0.329 -0.272 -0.053 RESID 15 (F): 0.098 -0.338 -1.313 1.038 -0.711 0.153 RESID 16 (A): 0.180 0.018 0.955 -0.908 0.634 -0.333 RESID 17 (L): 0.513 -0.319 -1.323 -0.078 -0.240 -0.270 RESID 18 (K): 2.665 -0.174 1.564 -0.674 -1.541 -0.013 RESID 19 (E): -2.814 -0.116 -0.960 -0.349 1.061 -0.209 RESID 20 (I): -4.521 -0.412 -2.170 -0.179 -0.454 -0.059 RESID 21 (D): -2.726 -0.259 0.342 -0.206 -1.029 -0.563 RESID 22 (V): 3.487 0.317 -0.896 -0.230 2.784 -0.775 RESID 23 (S): -2.720 -0.346 0.714 -0.424 -1.418 -0.258 RESID 24 (A): ----- -0.465 ----- 0.555 1.054 0.130 RESID 25 (R): -0.008 -0.186 ----- ----- ----- -0.204 RESID 27 (A): ----- -0.143 ----- 0.548 1.339 -0.215 RESID 28 (Y): -0.433 -0.229 ----- 0.553 -1.236 0.393 RESID 29 (G): 10.338 ----- ----- -3.998 ----- -0.253 RESID 30 (P): ----- -0.250 ----- 0.380 -0.376 ----- RESID 31 (T): 0.170 -0.444 ----- 0.138 -1.084 -0.566 RESID 32 (V): ----- -0.580 ----- 1.619 -0.741 ----- RESID 33 (R): -1.065 ----- ----- ----- ----- 0.387 RESID 35 (L): 1.924 -0.071 ----- -0.106 0.449 0.725 RESID 36 (K): -1.113 -0.176 -1.201 0.977 -0.238 0.798 RESID 37 (E): -2.256 -0.112 -0.301 -0.212 0.227 -0.150 RESID 38 (T): -1.273 -0.054 0.255 0.727 -0.158 -0.369 RESID 39 (L): 2.283 -0.231 1.102 0.500 -1.107 -0.177 RESID 40 (E): -0.128 0.141 -1.852 ----- ----- 0.027 RESID 41 (N): 0.917 -0.205 0.652 0.133 -0.689 0.076 RESID 42 (S): -0.903 -0.084 -1.163 1.378 0.145 0.106 RESID 43 (G): -2.753 ----- -0.324 -0.452 ----- 0.056 RESID 44 (V): 2.393 -0.563 -0.013 0.033 -1.401 -0.208 RESID 45 (K): -0.169 -0.325 0.734 0.355 -1.123 -0.980 RESID 46 (V): 3.210 0.073 1.036 -0.188 -2.624 -0.021 RESID 47 (T): 0.789 -0.071 -1.699 -0.883 -1.780 0.204 RESID 48 (S): 4.712 -0.462 ----- -0.779 -1.012 -0.070 RESID 49 (N): -1.686 -0.301 ----- -0.512 -0.895 0.157 RESID 50 (A): -0.651 -0.231 -0.822 0.037 -0.412 -0.465 RESID 51 (P): ----- -0.139 ----- -0.796 -0.836 ----- RESID 52 (Y): -3.665 -0.086 -0.530 -0.756 -0.604 -1.119 RESID 53 (H): -1.817 0.015 -0.508 -1.422 -3.317 -0.341 RESID 54 (L): 0.870 -0.116 -0.941 0.976 -1.052 0.950 RESID 55 (V): 4.857 -0.683 1.446 0.656 0.819 0.555 RESID 56 (L): -1.787 -0.304 -1.307 -0.792 -1.823 0.168 RESID 57 (V): 1.613 -0.382 0.501 0.243 0.002 -0.449 RESID 58 (R): -1.369 -0.067 0.158 1.065 -0.211 -0.238 RESID 59 (E): 0.468 -0.816 -0.453 -0.265 -0.430 -0.515 RESID 60 (D): -2.852 0.091 0.065 -0.400 1.029 -0.123 RESID 61 (N): 2.398 0.220 ----- -0.116 1.025 -0.100 RESID 62 (Q): -3.640 0.844 0.084 ----- ----- -0.310 RESID 63 (Q): 1.375 0.372 -1.445 -0.234 1.402 0.014 RESID 64 (R): -2.242 -0.108 -0.189 ----- ----- -0.051 RESID 65 (T): 2.867 -0.268 -0.677 0.724 -0.520 0.383 RESID 66 (V): 3.941 -0.224 -0.473 0.348 0.596 0.070 RESID 67 (S): 1.594 0.150 -0.048 -1.456 0.429 -0.206 RESID 68 (Y): 1.486 -0.402 1.421 0.963 -0.001 -0.265 RESID 69 (T): -0.183 -0.083 -0.989 0.990 -0.174 -0.036 RESID 70 (G): 0.291 ----- 0.261 0.229 ----- -0.658 RESID 71 (S): -0.317 -0.259 0.876 -0.671 -2.845 -0.023 RESID 72 (A): 1.073 -0.547 0.804 0.638 -2.207 0.854 RESID 73 (R): -3.417 0.222 -0.267 -0.441 2.605 -0.761 RESID 74 (G): 1.102 ----- -1.945 ----- ----- -0.179 RESID 75 (A): 0.243 -0.068 ----- 0.314 0.134 0.388 RESID 76 (E): 3.719 0.161 0.899 ----- ----- 0.052 RESID 77 (F): 3.598 0.058 -1.127 -0.927 -0.233 0.897 RESID 78 (E): 0.781 0.056 1.012 -0.381 0.259 0.302 RESID 79 (L): 5.970 -0.171 -0.455 0.516 -0.321 0.663 RESID 80 (T): -4.416 0.019 0.907 0.029 0.040 0.260 RESID 81 (N): 1.963 0.045 -0.615 -0.279 -0.234 -0.145 RESID 82 (T): -3.684 0.236 1.272 -0.906 0.749 -0.425 RESID 83 (I): -4.986 0.258 0.327 0.485 3.611 -0.147 RESID 84 (N): 1.124 0.251 -0.262 0.037 -0.686 -0.308 RESID 85 (Y): 1.316 0.260 -0.945 -0.604 0.574 0.462 RESID 86 (E): -0.458 0.089 0.812 -0.585 -1.245 0.412 RESID 87 (I): -4.479 0.013 -0.066 1.047 -0.223 -0.640 RESID 88 (V): 1.775 -0.058 0.349 -0.175 2.017 0.837 RESID 89 (G): -0.961 ----- 0.074 -0.507 ----- 0.286 RESID 90 (A): 3.791 -0.223 1.853 1.386 -1.949 0.209 RESID 91 (N): -0.601 -0.211 -0.434 -0.053 0.128 -0.096 RESID 92 (D): -3.102 -0.376 -0.133 0.353 -1.029 -0.093 RESID 93 (L): -1.876 -0.386 -0.095 -0.229 -1.366 -0.616 RESID 94 (V): 0.517 -0.372 0.239 0.346 -0.407 0.045 RESID 95 (L): -1.209 -0.274 0.649 -0.220 -1.160 0.425 RESID 96 (M): -2.298 -0.224 -0.248 0.215 0.681 -0.123 RESID 97 (S): -2.642 -0.019 -0.381 -0.293 -0.668 -0.103 RESID 98 (N): 1.597 -0.296 -0.209 -0.161 1.632 0.150 RESID 99 (Q): -1.026 0.673 0.931 -0.157 0.320 0.979 RESID 100 (V): 0.726 0.081 -0.545 -0.719 -1.150 0.266 RESID 101 (Q): 1.180 0.142 -0.099 0.712 1.391 0.565 RESID 102 (V): 1.494 0.004 -1.053 -0.809 -0.483 0.363 RESID 103 (Q): -2.658 0.466 0.051 -0.515 2.723 -0.096 RESID 104 (K): -2.900 0.084 0.123 -0.864 1.963 -0.053 RESID 105 (V): -1.884 0.966 -0.031 -1.331 1.281 -0.170 RESID 106 (Y): -2.213 0.018 -1.990 -0.339 1.878 -0.057 RESID 107 (V): -1.927 -0.204 ----- ----- ----- -0.490 RESID 108 (H): -2.030 -0.368 0.157 -0.026 -1.073 -0.057 RESID 109 (D): 4.337 -0.450 0.443 -0.598 0.628 -0.196 RESID 110 (E): 2.841 -0.349 -0.575 -0.380 -0.784 -0.322 RESID 111 (N): 0.159 -0.246 0.144 0.479 -0.549 0.165 RESID 112 (N): -2.179 -0.213 -0.072 -0.626 0.167 -0.476 RESID 113 (L): -1.315 -0.391 0.970 -0.237 -0.587 0.475 RESID 114 (I): 1.703 -0.221 -0.969 -0.373 -0.444 -0.183 RESID 115 (G): 1.133 ----- -0.478 -1.735 ----- -0.467 RESID 116 (S): -0.338 0.141 -0.967 -2.119 -0.122 -0.110 RESID 117 (D): 2.036 0.056 1.072 0.088 -0.850 0.642 RESID 118 (Q): 2.874 -0.174 -2.120 0.369 -1.013 0.670 RESID 119 (E): 1.556 -0.346 0.165 1.273 0.248 -0.060 RESID 120 (A): -1.250 -0.348 0.172 -0.179 -0.488 0.048 RESID 121 (A): -0.223 -0.004 -2.651 0.424 -0.204 -0.159 RESID 122 (Q): 0.423 -0.094 ----- 0.049 -0.851 -0.122 RESID 123 (L): 2.183 0.010 0.569 0.710 0.948 0.535 RESID 124 (R): -1.926 -0.166 1.426 0.328 -0.629 0.051 RESID 125 (S): 1.348 -0.183 2.907 -1.886 -0.497 -0.303 RESID 126 (E): 0.625 -0.170 ----- ----- ----- 0.361 RESID 127 (M): 0.779 -0.591 ----- ----- ----- 0.723 RESID 129 (R): -1.169 -0.118 ----- ----- ----- -0.781 RESID 130 (D): -0.487 -0.134 ----- -0.245 0.376 0.186 RESID 131 (L): 0.051 -0.174 ----- ----- ----- 0.261 RESID 132 (I): 1.254 -0.205 ----- 0.415 -0.273 0.613 RESID 133 (Q): 1.271 -0.101 ----- 0.190 -0.948 0.451 RESID 134 (Q): 1.239 -0.236 ----- 1.730 0.601 0.362 RESID 135 (L): -0.365 -0.440 -0.622 0.738 -0.199 0.082 RESID 136 (S): -2.160 -0.102 ----- 0.978 0.394 -0.009 RESID 137 (M): -3.252 -0.186 1.735 -0.124 -0.338 0.534 RESID 138 (R): 0.968 -0.218 1.774 0.221 -0.665 0.057 RESID 139 (L): -1.411 -0.040 -0.277 -1.040 0.312 0.052 RESID 140 (Q): -0.378 -0.845 -1.438 -0.393 -0.159 0.068 RESID 141 (A): -3.853 -0.397 1.050 0.754 -0.169 -0.530 RESID 142 (L): -3.592 0.032 0.701 -0.151 -0.439 -0.344 RESID 143 (T): -10.386 0.021 -0.113 -1.052 -0.642 -0.585 RESID 144 (P): ----- -0.042 ----- 0.007 -0.116 ----- RESID 145 (A): -2.409 0.079 ----- -0.350 -0.158 -0.465 RESID 146 (Q): 0.375 -0.352 1.131 -0.524 0.236 -0.122 RESID 147 (L): 0.596 -0.133 -0.746 0.055 -1.269 0.400 RESID 148 (D): 0.712 0.055 1.039 -1.030 -1.020 0.115 RESID 149 (E): 1.485 0.057 -0.292 -0.324 -0.518 -0.632 RESID 150 (A): -0.253 0.170 1.048 -0.384 -0.602 0.068 RESID 151 (Q): 2.020 -0.209 -0.690 0.779 -0.472 0.705 RESID 152 (R): -0.066 -0.201 1.593 0.313 0.018 0.053 RESID 153 (Q): 0.282 -0.074 0.606 0.026 -0.265 -0.080 RESID 154 (A): 0.213 0.093 1.451 0.021 0.473 0.707 RESID 155 (E): 0.325 -0.043 2.556 -0.346 -0.417 0.208 RESID 156 (A): 0.136 0.021 1.537 -0.600 -0.641 -0.375 RESID 157 (K): 0.706 0.037 0.139 -0.711 -1.069 -0.227 RESID 158 (A): -0.292 0.005 ----- -0.564 -0.413 -0.600 RESID 159 (K): -0.365 -0.076 ----- -0.067 0.011 -0.115 RESID 160 (A): -1.392 0.055 ----- -1.067 -0.093 -0.667 RESID 161 (E): 0.214 -0.076 ----- -0.683 0.221 -0.144 RESID 162 (A): -1.176 -0.111 0.565 -0.753 -0.929 0.329 RESID 163 (E): -1.707 -0.033 -4.464 -1.239 0.463 -0.417 RESID 164 (A): 0.588 0.025 -1.928 -0.595 -0.292 -0.306 RESID 165 (L): 2.649 -0.134 2.670 0.545 -0.756 0.200 DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 154 Average Difference: 0.014 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 169 Average Difference: 0.127 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 127 Average Difference: -0.036 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 0.772 ppm Count: 149 Average Difference: 0.093 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 141 Average Difference: 0.250 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 156 Average Difference: 0.011 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.311 -0.001 RESID 2 (T): CA 61.706 61.706 62.337 -0.631 RESID 2 (T): CB 69.609 69.609 69.198 0.411 RESID 3 (S): N 118.064 118.064 120.406 -2.342 RESID 3 (S): HA 4.359 4.359 4.495 -0.136 RESID 3 (S): CA 58.304 58.304 58.403 -0.099 RESID 3 (S): CB 63.690 63.690 64.968 -1.278 RESID 3 (S): H 8.353 8.353 8.538 -0.185 RESID 4 (G): N 110.234 110.234 112.407 -2.173 RESID 4 (G): C 173.807 173.807 173.282 0.525 RESID 4 (G): CA 45.102 45.102 44.551 0.551 RESID 4 (G): H 8.297 8.297 7.879 0.418 RESID 5 (F): N 119.802 119.802 121.153 -1.351 RESID 5 (F): HA 4.455 4.455 4.690 -0.235 RESID 5 (F): C 175.572 175.572 175.821 -0.249 RESID 5 (F): CA 57.673 57.673 57.362 0.311 RESID 5 (F): CB 39.368 39.368 40.074 -0.706 RESID 5 (F): H 8.001 8.001 8.145 -0.144 RESID 6 (Q): N 121.797 121.797 120.382 1.415 RESID 6 (Q): HA 4.152 4.152 4.442 -0.290 RESID 6 (Q): C 175.394 175.394 175.823 -0.429 RESID 6 (Q): CA 55.373 55.373 55.390 -0.017 RESID 6 (Q): CB 29.344 29.344 29.220 0.124 RESID 6 (Q): H 8.126 8.126 8.623 -0.497 RESID 7 (L): N 123.090 123.090 123.433 -0.343 RESID 7 (L): HA 4.173 4.173 4.539 -0.366 RESID 7 (L): C 177.178 177.178 176.559 0.619 RESID 7 (L): CA 54.949 54.949 55.320 -0.371 RESID 7 (L): CB 42.091 42.091 41.887 0.204 RESID 7 (L): H 8.069 8.069 8.486 -0.417 RESID 8 (R): N 121.287 121.287 124.958 -3.671 RESID 8 (R): HA 4.212 4.212 4.818 -0.606 RESID 8 (R): C 176.619 176.619 175.634 0.985 RESID 8 (R): CA 55.897 55.897 55.278 0.619 RESID 8 (R): CB 30.661 30.661 31.518 -0.857 RESID 8 (R): H 8.186 8.186 8.480 -0.294 RESID 9 (G): N 109.515 109.515 109.470 0.045 RESID 9 (G): C 174.132 174.132 173.955 0.177 RESID 9 (G): CA 45.028 45.028 45.301 -0.273 RESID 9 (G): H 8.300 8.300 8.263 0.037 RESID 10 (L): N 121.183 121.183 122.724 -1.541 RESID 10 (L): HA 4.198 4.198 4.631 -0.433 RESID 10 (L): C 178.097 178.097 176.217 1.880 RESID 10 (L): CA 55.038 55.038 55.556 -0.518 RESID 10 (L): CB 42.136 42.136 43.442 -1.306 RESID 10 (L): H 8.073 8.073 7.811 0.262 RESID 11 (G): N 108.847 108.847 112.602 -3.755 RESID 11 (G): C 174.052 174.052 173.454 0.598 RESID 11 (G): CA 45.232 45.232 45.286 -0.055 RESID 11 (G): H 8.336 8.336 8.496 -0.160 RESID 12 (D): N 120.222 120.222 119.945 0.277 RESID 12 (D): HA 4.468 4.468 4.846 -0.378 RESID 12 (D): C 176.006 176.006 174.629 1.377 RESID 12 (D): CA 54.242 54.242 54.528 -0.285 RESID 12 (D): CB 41.060 41.060 41.352 -0.292 RESID 12 (D): H 8.022 8.022 7.839 0.183 RESID 13 (A): N 123.447 123.447 126.176 -2.729 RESID 13 (A): HA 4.162 4.162 4.423 -0.261 RESID 13 (A): C 177.090 177.090 175.225 1.865 RESID 13 (A): CA 52.277 52.277 51.686 0.591 RESID 13 (A): CB 19.080 19.080 20.837 -1.757 RESID 13 (A): H 7.995 7.995 8.008 -0.013 RESID 14 (Q): N 118.303 118.303 119.168 -0.865 RESID 14 (Q): HA 4.168 4.168 4.645 -0.477 RESID 14 (Q): C 175.612 175.612 174.606 1.006 RESID 14 (Q): CA 55.507 55.507 55.240 0.267 RESID 14 (Q): CB 29.694 29.694 30.019 -0.325 RESID 14 (Q): H 8.059 8.059 8.055 0.004 RESID 15 (F): N 120.772 120.772 119.914 0.858 RESID 15 (F): HA 4.478 4.478 4.799 -0.321 RESID 15 (F): C 175.191 175.191 176.004 -0.813 RESID 15 (F): CA 57.533 57.533 57.046 0.487 RESID 15 (F): CB 39.711 39.711 40.100 -0.389 RESID 15 (F): H 8.393 8.393 8.602 -0.209 RESID 16 (A): N 124.369 124.369 124.070 0.299 RESID 16 (A): HA 4.280 4.280 4.288 -0.008 RESID 16 (A): C 178.344 178.344 177.367 0.977 RESID 16 (A): CA 52.709 52.709 53.541 -0.832 RESID 16 (A): CB 19.694 19.694 19.085 0.609 RESID 16 (A): H 8.360 8.360 8.568 -0.208 RESID 17 (L): N 118.975 118.975 118.265 0.710 RESID 17 (L): HA 4.152 4.152 4.441 -0.289 RESID 17 (L): C 175.721 175.721 177.141 -1.420 RESID 17 (L): CA 54.861 54.861 54.969 -0.109 RESID 17 (L): CB 42.144 42.144 41.909 0.235 RESID 17 (L): H 8.024 8.024 8.291 -0.267 RESID 18 (K): N 119.377 119.377 118.248 1.129 RESID 18 (K): HA 4.270 4.270 4.454 -0.184 RESID 18 (K): C 176.878 176.878 175.567 1.311 RESID 18 (K): CA 56.104 56.104 56.851 -0.747 RESID 18 (K): CB 33.190 33.190 34.507 -1.317 RESID 18 (K): H 8.336 8.336 8.524 -0.188 RESID 19 (E): N 116.692 116.692 118.470 -1.778 RESID 19 (E): HA 5.536 5.536 5.733 -0.197 RESID 19 (E): C 174.309 174.309 174.922 -0.613 RESID 19 (E): CA 54.139 54.139 54.857 -0.718 RESID 19 (E): CB 33.104 33.104 32.827 0.278 RESID 19 (E): H 7.583 7.583 7.732 -0.149 RESID 20 (I): N 118.582 118.582 121.552 -2.970 RESID 20 (I): HA 4.134 4.134 4.626 -0.492 RESID 20 (I): C 170.838 170.838 173.009 -2.171 RESID 20 (I): CA 59.802 59.802 60.216 -0.414 RESID 20 (I): CB 41.892 41.892 42.105 -0.213 RESID 20 (I): H 8.576 8.576 8.230 0.346 RESID 21 (D): N 124.133 124.133 128.275 -4.142 RESID 21 (D): HA 4.911 4.911 5.236 -0.325 RESID 21 (D): C 175.743 175.743 174.651 1.092 RESID 21 (D): CA 52.395 52.395 52.337 0.058 RESID 21 (D): CB 42.369 42.369 42.121 0.248 RESID 21 (D): H 7.474 7.474 8.341 -0.867 RESID 22 (V): N 124.603 124.603 127.027 -2.424 RESID 22 (V): HA 4.875 4.875 4.715 0.160 RESID 22 (V): C 173.856 173.856 174.697 -0.841 RESID 22 (V): CA 61.099 61.099 61.529 -0.430 RESID 22 (V): CB 33.753 33.753 33.495 0.258 RESID 22 (V): H 7.617 7.617 8.422 -0.805 RESID 23 (S): N 120.815 120.815 121.998 -1.183 RESID 23 (S): HA 4.492 4.492 4.954 -0.462 RESID 23 (S): C 173.878 173.878 172.846 1.032 RESID 23 (S): CA 56.950 56.950 56.337 0.613 RESID 23 (S): CB 65.420 65.420 66.970 -1.550 RESID 23 (S): H 8.836 8.836 8.578 0.258 RESID 24 (A): HA 4.772 4.772 4.701 0.071 RESID 24 (A): CA 51.198 51.198 51.128 0.070 RESID 24 (A): CB 22.581 22.581 20.674 1.907 RESID 24 (A): H 8.473 8.473 8.323 0.150 RESID 25 (R): N 119.634 119.634 120.731 -1.097 RESID 25 (R): HA 4.233 4.233 4.482 -0.249 RESID 25 (R): H 8.114 8.114 8.529 -0.415 RESID 27 (A): HA 4.216 4.216 4.442 -0.226 RESID 27 (A): CA 52.094 52.094 51.025 1.069 RESID 27 (A): CB 19.777 19.777 18.423 1.354 RESID 27 (A): H 7.639 7.639 7.929 -0.290 RESID 28 (Y): N 120.159 120.159 122.220 -2.061 RESID 28 (Y): HA 4.565 4.565 4.803 -0.238 RESID 28 (Y): CA 56.894 56.894 56.480 0.414 RESID 28 (Y): CB 37.977 37.977 40.115 -2.138 RESID 28 (Y): H 8.322 8.322 7.580 0.742 RESID 29 (G): N 121.412 121.412 107.013 14.399 RESID 29 (G): CA 38.585 38.585 43.175 -4.590 RESID 29 (G): H 7.987 7.987 8.111 -0.124 RESID 30 (P): HA 4.130 4.130 4.353 -0.223 RESID 30 (P): CA 64.975 64.975 64.442 0.534 RESID 30 (P): CB 31.632 31.632 32.189 -0.557 RESID 31 (T): N 114.835 114.835 114.630 0.205 RESID 31 (T): HA 3.545 3.545 3.999 -0.454 RESID 31 (T): CA 66.623 66.623 66.496 0.127 RESID 31 (T): CB 67.322 67.322 68.458 -1.136 RESID 31 (T): H 7.504 7.504 8.207 -0.703 RESID 32 (V): HA 3.188 3.188 3.697 -0.509 RESID 32 (V): CA 66.662 66.662 66.666 -0.004 RESID 32 (V): CB 31.100 31.100 31.263 -0.163 RESID 33 (R): N 118.871 118.871 119.280 -0.409 RESID 33 (R): H 7.705 7.705 7.392 0.313 RESID 35 (L): N 122.452 122.452 121.083 1.369 RESID 35 (L): HA 3.913 3.913 3.848 0.065 RESID 35 (L): CA 57.953 57.953 58.195 -0.242 RESID 35 (L): CB 41.577 41.577 41.409 0.168 RESID 35 (L): H 8.414 8.414 8.050 0.364 RESID 36 (K): N 118.602 118.602 118.185 0.417 RESID 36 (K): HA 3.629 3.629 3.842 -0.213 RESID 36 (K): C 177.646 177.646 179.283 -1.637 RESID 36 (K): CA 61.032 61.032 59.658 1.374 RESID 36 (K): CB 32.121 32.121 31.989 0.132 RESID 36 (K): H 8.346 8.346 7.529 0.817 RESID 37 (E): N 116.535 116.535 119.171 -2.636 RESID 37 (E): HA 3.938 3.938 4.082 -0.144 RESID 37 (E): C 178.917 178.917 179.111 -0.194 RESID 37 (E): CA 59.299 59.299 59.279 0.020 RESID 37 (E): CB 29.525 29.525 29.082 0.443 RESID 37 (E): H 7.882 7.882 7.875 0.007 RESID 38 (T): N 115.777 115.777 117.345 -1.568 RESID 38 (T): HA 3.885 3.885 3.943 -0.058 RESID 38 (T): C 177.078 177.078 176.921 0.157 RESID 38 (T): CA 67.083 67.083 66.441 0.642 RESID 38 (T): CB 68.602 68.602 68.771 -0.169 RESID 38 (T): H 7.840 7.840 8.003 -0.163 RESID 39 (L): N 122.781 122.781 121.015 1.766 RESID 39 (L): HA 3.608 3.608 3.782 -0.174 RESID 39 (L): C 179.367 179.367 178.601 0.766 RESID 39 (L): CA 58.165 58.165 58.048 0.117 RESID 39 (L): CB 40.534 40.534 41.447 -0.912 RESID 39 (L): H 8.194 8.194 8.372 -0.178 RESID 40 (E): N 120.310 120.310 120.416 -0.106 RESID 40 (E): HA 4.336 4.336 4.178 0.158 RESID 40 (E): C 177.682 177.682 179.613 -1.931 RESID 40 (E): H 8.438 8.438 8.696 -0.258 RESID 41 (N): N 118.529 118.529 117.472 1.057 RESID 41 (N): HA 4.474 4.474 4.632 -0.158 RESID 41 (N): C 176.560 176.560 176.591 -0.031 RESID 41 (N): CA 55.122 55.122 54.640 0.482 RESID 41 (N): CB 38.070 38.070 38.797 -0.727 RESID 41 (N): H 8.194 8.194 8.206 -0.012 RESID 42 (S): N 114.049 114.049 114.479 -0.430 RESID 42 (S): HA 4.528 4.528 4.578 -0.050 RESID 42 (S): C 173.557 173.557 174.551 -0.994 RESID 42 (S): CA 58.546 58.546 57.719 0.827 RESID 42 (S): CB 64.011 64.011 63.581 0.430 RESID 42 (S): H 7.498 7.498 7.559 -0.061 RESID 43 (G): N 106.802 106.802 109.624 -2.822 RESID 43 (G): C 173.686 173.686 173.433 0.253 RESID 43 (G): CA 45.214 45.214 45.474 -0.260 RESID 43 (G): H 7.611 7.611 7.616 -0.005 RESID 44 (V): N 122.979 122.979 120.705 2.274 RESID 44 (V): HA 3.568 3.568 4.181 -0.613 RESID 44 (V): C 174.252 174.252 174.245 0.007 RESID 44 (V): CA 61.475 61.475 61.465 0.010 RESID 44 (V): CB 32.304 32.304 33.553 -1.250 RESID 44 (V): H 7.590 7.590 8.000 -0.410 RESID 45 (K): N 126.342 126.342 127.475 -1.133 RESID 45 (K): HA 4.194 4.194 4.526 -0.332 RESID 45 (K): C 175.256 175.256 174.482 0.774 RESID 45 (K): CA 55.634 55.634 55.445 0.189 RESID 45 (K): CB 32.767 32.767 34.259 -1.492 RESID 45 (K): H 7.809 7.809 8.241 -0.432 RESID 46 (V): N 128.519 128.519 125.723 2.796 RESID 46 (V): HA 5.094 5.094 4.959 0.135 RESID 46 (V): C 176.486 176.486 175.275 1.211 RESID 46 (V): CA 60.630 60.630 60.419 0.211 RESID 46 (V): CB 30.644 30.644 33.933 -3.289 RESID 46 (V): H 8.546 8.546 8.558 -0.012 RESID 47 (T): N 122.092 122.092 121.473 0.619 RESID 47 (T): HA 4.745 4.745 4.829 -0.084 RESID 47 (T): C 173.200 173.200 174.227 -1.027 RESID 47 (T): CA 58.111 58.111 58.879 -0.768 RESID 47 (T): CB 68.945 68.945 70.568 -1.623 RESID 47 (T): H 8.209 8.209 8.021 0.188 RESID 48 (S): N 121.789 121.789 116.852 4.937 RESID 48 (S): HA 4.182 4.182 4.527 -0.345 RESID 48 (S): CA 59.922 59.922 60.035 -0.113 RESID 48 (S): CB 62.687 62.687 63.551 -0.864 RESID 48 (S): H 8.488 8.488 8.513 -0.025 RESID 49 (N): N 117.861 117.861 119.812 -1.951 RESID 49 (N): HA 4.619 4.619 4.642 -0.023 RESID 49 (N): CA 52.669 52.669 52.860 -0.191 RESID 49 (N): CB 38.134 38.134 38.715 -0.581 RESID 49 (N): H 7.971 7.971 7.822 0.149 RESID 50 (A): N 122.951 122.951 122.638 0.313 RESID 50 (A): HA 4.150 4.150 4.371 -0.221 RESID 50 (A): C 175.233 175.233 176.682 -1.449 RESID 50 (A): CA 50.398 50.398 50.392 0.007 RESID 50 (A): CB 18.450 18.450 18.834 -0.384 RESID 50 (A): H 6.921 6.921 7.348 -0.427 RESID 51 (P): HA 4.028 4.028 4.237 -0.209 RESID 51 (P): CA 63.151 63.151 63.751 -0.600 RESID 51 (P): CB 31.212 31.212 32.344 -1.133 RESID 52 (Y): N 112.004 112.004 116.213 -4.209 RESID 52 (Y): HA 5.101 5.101 5.236 -0.135 RESID 52 (Y): C 174.249 174.249 174.353 -0.104 RESID 52 (Y): CA 55.799 55.799 56.598 -0.799 RESID 52 (Y): CB 40.342 40.342 41.253 -0.911 RESID 52 (Y): H 6.445 6.445 7.610 -1.165 RESID 53 (H): N 118.392 118.392 122.378 -3.986 RESID 53 (H): HA 4.968 4.968 5.253 -0.285 RESID 53 (H): C 173.140 173.140 173.548 -0.408 RESID 53 (H): CA 53.622 53.622 53.706 -0.084 RESID 53 (H): CB 29.736 29.736 33.488 -3.752 RESID 53 (H): H 9.062 9.062 9.259 -0.197 RESID 54 (L): N 127.637 127.637 128.706 -1.069 RESID 54 (L): HA 4.970 4.970 5.261 -0.291 RESID 54 (L): C 173.710 173.710 174.500 -0.790 RESID 54 (L): CA 54.094 54.094 52.590 1.504 RESID 54 (L): CB 42.933 42.933 44.210 -1.277 RESID 54 (L): H 9.400 9.400 9.159 0.241 RESID 55 (V): N 127.777 127.777 123.273 4.504 RESID 55 (V): HA 4.471 4.471 5.004 -0.533 RESID 55 (V): C 176.429 176.429 174.485 1.944 RESID 55 (V): CA 60.351 60.351 59.775 0.576 RESID 55 (V): CB 33.745 33.745 34.450 -0.705 RESID 55 (V): H 9.320 9.320 8.298 1.022 RESID 56 (L): N 126.821 126.821 127.254 -0.433 RESID 56 (L): HA 4.472 4.472 4.990 -0.518 RESID 56 (L): C 175.541 175.541 177.147 -1.606 RESID 56 (L): CA 54.196 54.196 53.712 0.484 RESID 56 (L): CB 39.330 39.330 40.340 -1.010 RESID 56 (L): H 8.955 8.955 7.968 0.987 RESID 57 (V): N 125.958 125.958 125.096 0.862 RESID 57 (V): HA 3.651 3.651 4.029 -0.378 RESID 57 (V): C 175.937 175.937 175.612 0.325 RESID 57 (V): CA 65.134 65.134 64.699 0.435 RESID 57 (V): CB 32.593 32.593 32.701 -0.108 RESID 57 (V): H 8.442 8.442 9.045 -0.603 RESID 58 (R): N 115.546 115.546 117.310 -1.764 RESID 58 (R): HA 4.490 4.490 4.516 -0.026 RESID 58 (R): C 173.341 173.341 173.715 -0.374 RESID 58 (R): CA 57.178 57.178 55.372 1.806 RESID 58 (R): CB 33.209 33.209 32.241 0.968 RESID 58 (R): H 7.449 7.449 7.431 0.018 RESID 59 (E): N 125.444 125.444 126.063 -0.619 RESID 59 (E): HA 4.541 4.541 5.215 -0.674 RESID 59 (E): C 174.245 174.245 174.821 -0.576 RESID 59 (E): CA 54.957 54.957 54.386 0.571 RESID 59 (E): CB 32.329 32.329 30.591 1.738 RESID 59 (E): H 8.128 8.128 8.465 -0.337 RESID 60 (D): N 124.104 124.104 124.144 -0.040 RESID 60 (D): HA 5.012 5.012 4.918 0.094 RESID 60 (D): C 174.654 174.654 174.330 0.324 RESID 60 (D): CA 53.142 53.142 52.588 0.554 RESID 60 (D): CB 44.827 44.827 43.898 0.929 RESID 60 (D): H 8.773 8.773 9.109 -0.336 RESID 61 (N): N 122.730 122.730 119.651 3.079 RESID 61 (N): HA 5.374 5.374 5.187 0.187 RESID 61 (N): CA 52.700 52.700 52.749 -0.049 RESID 61 (N): CB 41.045 41.045 39.873 1.172 RESID 61 (N): H 8.577 8.577 8.476 0.101 RESID 62 (Q): N 120.643 120.643 121.767 -1.124 RESID 62 (Q): HA 5.380 5.380 4.601 0.779 RESID 62 (Q): C 174.863 174.863 174.751 0.112 RESID 62 (Q): H 8.751 8.751 8.909 -0.158 RESID 63 (Q): N 122.150 122.150 123.008 -0.858 RESID 63 (Q): HA 5.290 5.290 4.507 0.783 RESID 63 (Q): C 174.012 174.012 175.231 -1.219 RESID 63 (Q): CA 54.792 54.792 55.152 -0.360 RESID 63 (Q): CB 31.672 31.672 30.127 1.545 RESID 63 (Q): H 8.645 8.645 8.517 0.128 RESID 64 (R): N 122.735 122.735 127.896 -5.161 RESID 64 (R): HA 4.785 4.785 4.810 -0.025 RESID 64 (R): C 174.956 174.956 174.717 0.239 RESID 64 (R): H 8.752 8.752 8.509 0.243 RESID 65 (T): N 119.873 119.873 119.123 0.750 RESID 65 (T): HA 4.380 4.380 4.687 -0.307 RESID 65 (T): C 174.269 174.269 174.660 -0.391 RESID 65 (T): CA 62.358 62.358 61.844 0.514 RESID 65 (T): CB 69.224 69.224 69.865 -0.641 RESID 65 (T): H 8.724 8.724 8.374 0.350 RESID 66 (V): N 124.436 124.436 119.949 4.487 RESID 66 (V): HA 3.990 3.990 4.201 -0.211 RESID 66 (V): C 175.264 175.264 175.679 -0.415 RESID 66 (V): CA 61.905 61.905 61.953 -0.048 RESID 66 (V): CB 33.196 33.196 32.534 0.662 RESID 66 (V): H 8.432 8.432 8.258 0.174 RESID 67 (S): N 115.742 115.742 115.296 0.446 RESID 67 (S): HA 4.390 4.390 4.033 0.357 RESID 67 (S): C 173.446 173.446 173.452 -0.006 RESID 67 (S): CA 57.238 57.238 58.464 -1.226 RESID 67 (S): CB 63.944 63.944 63.191 0.753 RESID 67 (S): H 7.786 7.786 7.834 -0.048 RESID 68 (Y): N 122.316 122.316 123.336 -1.020 RESID 68 (Y): HA 4.637 4.637 4.564 0.073 RESID 68 (Y): C 176.250 176.250 176.043 0.207 RESID 68 (Y): CA 57.300 57.300 58.182 -0.882 RESID 68 (Y): CB 39.203 39.203 38.723 0.480 RESID 68 (Y): H 8.319 8.319 8.658 -0.339 RESID 69 (T): N 115.073 115.073 122.255 -7.182 RESID 69 (T): HA 4.183 4.183 4.138 0.045 RESID 69 (T): C 175.237 175.237 174.783 0.454 RESID 69 (T): CA 61.799 61.799 62.196 -0.397 RESID 69 (T): CB 69.556 69.556 69.036 0.520 RESID 69 (T): H 8.396 8.396 8.033 0.363 RESID 70 (G): N 110.945 110.945 107.824 3.121 RESID 70 (G): C 174.230 174.230 174.658 -0.428 RESID 70 (G): CA 45.537 45.537 44.200 1.337 RESID 70 (G): H 8.011 8.011 7.040 0.971 RESID 71 (S): N 114.877 114.877 115.086 -0.209 RESID 71 (S): HA 4.310 4.310 4.295 0.015 RESID 71 (S): C 174.328 174.328 174.991 -0.663 RESID 71 (S): CA 57.934 57.934 59.194 -1.260 RESID 71 (S): CB 63.469 63.469 63.553 -0.084 RESID 71 (S): H 7.956 7.956 8.444 -0.488 RESID 72 (A): N 124.801 124.801 124.506 0.295 RESID 72 (A): HA 4.153 4.153 4.503 -0.350 RESID 72 (A): C 177.606 177.606 177.168 0.438 RESID 72 (A): CA 52.640 52.640 51.885 0.755 RESID 72 (A): CB 18.699 18.699 19.683 -0.984 RESID 72 (A): H 8.275 8.275 7.750 0.525 RESID 73 (R): N 117.620 117.620 119.451 -1.831 RESID 73 (R): HA 4.171 4.171 4.492 -0.321 RESID 73 (R): C 176.083 176.083 175.833 0.250 RESID 73 (R): CA 55.869 55.869 54.825 1.044 RESID 73 (R): CB 30.504 30.504 30.383 0.121 RESID 73 (R): H 7.976 7.976 8.467 -0.491 RESID 74 (G): N 108.468 108.468 108.324 0.144 RESID 74 (G): C 172.603 172.603 173.718 -1.115 RESID 74 (G): H 7.846 7.846 7.152 0.694 RESID 75 (A): N 123.096 123.096 122.235 0.861 RESID 75 (A): HA 4.283 4.283 4.096 0.186 RESID 75 (A): CA 51.829 51.829 52.383 -0.554 RESID 75 (A): CB 20.165 20.165 18.252 1.913 RESID 75 (A): H 8.083 8.083 8.186 -0.103 RESID 76 (E): N 119.605 119.605 121.213 -1.608 RESID 76 (E): HA 4.324 4.324 4.205 0.119 RESID 76 (E): C 175.019 175.019 174.433 0.586 RESID 76 (E): H 7.982 7.982 7.903 0.079 RESID 77 (F): N 121.913 121.913 117.120 4.793 RESID 77 (F): HA 5.114 5.114 5.021 0.093 RESID 77 (F): C 173.621 173.621 174.786 -1.165 RESID 77 (F): CA 55.713 55.713 56.672 -0.959 RESID 77 (F): CB 42.341 42.341 42.813 -0.472 RESID 77 (F): H 8.884 8.884 7.857 1.027 RESID 78 (E): N 121.292 121.292 118.464 2.828 RESID 78 (E): HA 4.945 4.945 5.253 -0.308 RESID 78 (E): C 175.562 175.562 174.500 1.062 RESID 78 (E): CA 54.596 54.596 55.959 -1.363 RESID 78 (E): CB 33.447 33.447 33.550 -0.103 RESID 78 (E): H 9.108 9.108 8.608 0.500 RESID 79 (L): N 131.195 131.195 124.168 7.027 RESID 79 (L): HA 5.170 5.170 5.310 -0.140 RESID 79 (L): C 175.730 175.730 176.469 -0.739 RESID 79 (L): CA 53.741 53.741 53.764 -0.023 RESID 79 (L): CB 43.627 43.627 45.373 -1.746 RESID 79 (L): H 9.534 9.534 9.359 0.175 RESID 80 (T): N 116.461 116.461 119.211 -2.750 RESID 80 (T): HA 5.072 5.072 4.739 0.333 RESID 80 (T): C 173.854 173.854 173.248 0.606 RESID 80 (T): CA 61.613 61.613 61.685 -0.072 RESID 80 (T): CB 71.007 71.007 70.358 0.649 RESID 80 (T): H 8.533 8.533 8.237 0.296 RESID 81 (N): N 127.035 127.035 125.801 1.234 RESID 81 (N): HA 5.582 5.582 5.516 0.066 RESID 81 (N): C 173.309 173.309 174.258 -0.949 RESID 81 (N): CA 51.878 51.878 52.357 -0.479 RESID 81 (N): CB 42.000 42.000 42.539 -0.539 RESID 81 (N): H 8.817 8.817 8.653 0.164 RESID 82 (T): N 118.340 118.340 119.058 -0.718 RESID 82 (T): HA 5.222 5.222 4.905 0.317 RESID 82 (T): C 174.330 174.330 172.990 1.340 RESID 82 (T): CA 60.911 60.911 62.093 -1.182 RESID 82 (T): CB 71.607 71.607 70.880 0.727 RESID 82 (T): H 8.594 8.594 8.987 -0.393 RESID 83 (I): N 122.912 122.912 128.306 -5.394 RESID 83 (I): HA 4.900 4.900 4.420 0.480 RESID 83 (I): C 174.633 174.633 174.144 0.489 RESID 83 (I): CA 60.624 60.624 59.831 0.793 RESID 83 (I): CB 42.031 42.031 38.907 3.124 RESID 83 (I): H 8.867 8.867 9.163 -0.296 RESID 84 (N): N 126.491 126.491 125.752 0.739 RESID 84 (N): HA 5.207 5.207 4.864 0.344 RESID 84 (N): C 173.972 173.972 174.211 -0.239 RESID 84 (N): CA 52.704 52.704 52.755 -0.051 RESID 84 (N): CB 40.130 40.130 40.927 -0.797 RESID 84 (N): H 8.782 8.782 8.173 0.609 RESID 85 (Y): N 120.162 120.162 118.881 1.281 RESID 85 (Y): HA 5.731 5.731 5.660 0.071 RESID 85 (Y): C 172.303 172.303 173.369 -1.066 RESID 85 (Y): CA 55.193 55.193 55.572 -0.379 RESID 85 (Y): CB 42.431 42.431 41.821 0.610 RESID 85 (Y): H 8.895 8.895 8.462 0.433 RESID 86 (E): N 118.783 118.783 119.167 -0.384 RESID 86 (E): HA 5.003 5.003 4.948 0.055 RESID 86 (E): C 175.468 175.468 174.685 0.783 RESID 86 (E): CA 53.763 53.763 54.254 -0.491 RESID 86 (E): CB 33.572 33.572 34.794 -1.222 RESID 86 (E): H 9.161 9.161 8.608 0.553 RESID 87 (I): N 119.716 119.716 124.190 -4.474 RESID 87 (I): HA 5.164 5.164 5.043 0.121 RESID 87 (I): C 174.776 174.776 174.818 -0.042 RESID 87 (I): CA 59.359 59.359 58.213 1.146 RESID 87 (I): CB 37.917 37.917 37.885 0.032 RESID 87 (I): H 8.490 8.490 9.031 -0.541 RESID 88 (V): N 129.762 129.762 127.829 1.933 RESID 88 (V): HA 4.742 4.742 4.825 -0.083 RESID 88 (V): C 176.193 176.193 175.854 0.339 RESID 88 (V): CA 60.898 60.898 61.034 -0.136 RESID 88 (V): CB 35.056 35.056 33.041 2.015 RESID 88 (V): H 9.662 9.662 8.748 0.914 RESID 89 (G): N 114.762 114.762 115.397 -0.635 RESID 89 (G): C 173.163 173.163 173.176 -0.013 RESID 89 (G): CA 43.544 43.544 44.421 -0.877 RESID 89 (G): H 8.925 8.925 8.713 0.212 RESID 90 (A): N 125.419 125.419 123.125 2.294 RESID 90 (A): HA 4.220 4.220 4.508 -0.288 RESID 90 (A): C 178.666 178.666 177.558 1.108 RESID 90 (A): CA 52.315 52.315 51.232 1.083 RESID 90 (A): CB 18.586 18.586 20.729 -2.143 RESID 90 (A): H 8.218 8.218 8.043 0.175 RESID 91 (N): N 114.731 114.731 117.042 -2.311 RESID 91 (N): HA 4.171 4.171 4.388 -0.217 RESID 91 (N): C 173.716 173.716 174.345 -0.629 RESID 91 (N): CA 54.306 54.306 54.330 -0.024 RESID 91 (N): CB 36.930 36.930 37.331 -0.401 RESID 91 (N): H 8.834 8.834 8.946 -0.112 RESID 92 (D): N 110.149 110.149 113.718 -3.569 RESID 92 (D): HA 3.812 3.812 4.238 -0.426 RESID 92 (D): C 175.028 175.028 175.221 -0.193 RESID 92 (D): CA 55.519 55.519 55.144 0.375 RESID 92 (D): CB 39.173 39.173 40.209 -1.036 RESID 92 (D): H 8.272 8.272 8.404 -0.132 RESID 93 (L): N 119.334 119.334 121.379 -2.045 RESID 93 (L): HA 4.171 4.171 4.460 -0.289 RESID 93 (L): C 175.940 175.940 176.285 -0.345 RESID 93 (L): CA 54.728 54.728 55.115 -0.387 RESID 93 (L): CB 42.249 42.249 43.339 -1.090 RESID 93 (L): H 7.043 7.043 7.599 -0.556 RESID 94 (V): N 125.271 125.271 125.767 -0.496 RESID 94 (V): HA 3.713 3.713 3.955 -0.242 RESID 94 (V): C 175.993 175.993 175.950 0.043 RESID 94 (V): CA 64.195 64.195 64.090 0.105 RESID 94 (V): CB 31.253 31.253 31.463 -0.210 RESID 94 (V): H 8.502 8.502 8.509 -0.007 RESID 95 (L): N 127.142 127.142 128.640 -1.498 RESID 95 (L): HA 4.159 4.159 4.489 -0.330 RESID 95 (L): C 177.361 177.361 177.084 0.277 RESID 95 (L): CA 55.684 55.684 55.902 -0.218 RESID 95 (L): CB 42.454 42.454 43.270 -0.816 RESID 95 (L): H 9.377 9.377 9.070 0.307 RESID 96 (M): N 112.901 112.901 116.875 -3.974 RESID 96 (M): HA 4.532 4.532 4.751 -0.219 RESID 96 (M): C 173.518 173.518 174.052 -0.534 RESID 96 (M): CA 54.981 54.981 54.836 0.145 RESID 96 (M): CB 36.740 36.740 35.845 0.895 RESID 96 (M): H 7.480 7.480 7.541 -0.061 RESID 97 (S): N 115.785 115.785 119.271 -3.486 RESID 97 (S): HA 4.844 4.844 4.833 0.011 RESID 97 (S): C 172.748 172.748 173.104 -0.356 RESID 97 (S): CA 56.707 56.707 56.924 -0.217 RESID 97 (S): CB 64.406 64.406 65.181 -0.775 RESID 97 (S): H 8.326 8.326 8.517 -0.191 RESID 98 (N): N 122.291 122.291 121.140 1.151 RESID 98 (N): HA 4.498 4.498 4.885 -0.387 RESID 98 (N): C 172.093 172.093 172.167 -0.074 RESID 98 (N): CA 52.115 52.115 52.314 -0.199 RESID 98 (N): CB 42.543 42.543 42.098 0.445 RESID 98 (N): H 8.071 8.071 8.084 -0.013 RESID 99 (Q): N 117.458 117.458 117.386 0.072 RESID 99 (Q): HA 5.498 5.498 4.725 0.773 RESID 99 (Q): C 175.264 175.264 174.610 0.654 RESID 99 (Q): CA 54.123 54.123 54.148 -0.025 RESID 99 (Q): CB 32.595 32.595 32.359 0.235 RESID 99 (Q): H 9.254 9.254 8.215 1.039 RESID 100 (V): N 116.230 116.230 116.727 -0.497 RESID 100 (V): HA 4.677 4.677 4.620 0.057 RESID 100 (V): C 173.634 173.634 173.971 -0.337 RESID 100 (V): CA 59.652 59.652 61.075 -1.423 RESID 100 (V): CB 34.169 34.169 34.998 -0.829 RESID 100 (V): H 8.727 8.727 8.664 0.063 RESID 101 (Q): N 122.155 122.155 121.100 1.055 RESID 101 (Q): HA 5.372 5.372 5.170 0.202 RESID 101 (Q): C 173.897 173.897 174.237 -0.340 RESID 101 (Q): CA 54.764 54.764 54.011 0.753 RESID 101 (Q): CB 34.185 34.185 32.568 1.617 RESID 101 (Q): H 8.600 8.600 8.301 0.299 RESID 102 (V): N 121.390 121.390 120.628 0.762 RESID 102 (V): HA 4.478 4.478 4.482 -0.004 RESID 102 (V): C 172.571 172.571 174.163 -1.592 RESID 102 (V): CA 60.239 60.239 61.093 -0.854 RESID 102 (V): CB 35.081 35.081 35.558 -0.477 RESID 102 (V): H 8.599 8.599 8.164 0.435 RESID 103 (Q): N 124.059 124.059 127.631 -3.572 RESID 103 (Q): HA 5.609 5.609 5.069 0.540 RESID 103 (Q): C 174.976 174.976 174.925 0.051 RESID 103 (Q): CA 54.219 54.219 54.730 -0.511 RESID 103 (Q): CB 33.577 33.577 30.252 3.325 RESID 103 (Q): H 8.321 8.321 8.571 -0.250 RESID 104 (K): N 123.508 123.508 123.797 -0.289 RESID 104 (K): HA 4.657 4.657 4.713 -0.056 RESID 104 (K): C 174.236 174.236 174.150 0.086 RESID 104 (K): CA 54.326 54.326 54.835 -0.509 RESID 104 (K): CB 37.702 37.702 35.443 2.259 RESID 104 (K): H 8.919 8.919 8.483 0.436 RESID 105 (V): N 121.315 121.315 122.386 -1.071 RESID 105 (V): HA 5.112 5.112 4.512 0.600 RESID 105 (V): C 175.505 175.505 174.902 0.603 RESID 105 (V): CA 60.630 60.630 60.722 -0.092 RESID 105 (V): CB 33.812 33.812 33.849 -0.037 RESID 105 (V): H 8.260 8.260 8.362 -0.102 RESID 106 (Y): N 126.079 126.079 128.421 -2.342 RESID 106 (Y): HA 4.810 4.810 4.713 0.097 RESID 106 (Y): C 172.305 172.305 175.595 -3.290 RESID 106 (Y): CA 56.004 56.004 56.853 -0.849 RESID 106 (Y): CB 41.395 41.395 39.846 1.549 RESID 106 (Y): H 9.063 9.063 9.441 -0.378 RESID 107 (V): N 122.345 122.345 125.062 -2.717 RESID 107 (V): HA 4.317 4.317 4.051 0.266 RESID 107 (V): H 8.061 8.061 8.778 -0.717 RESID 108 (H): N 126.177 126.177 127.499 -1.322 RESID 108 (H): HA 4.519 4.519 4.857 -0.338 RESID 108 (H): C 173.558 173.558 173.695 -0.137 RESID 108 (H): CA 55.670 55.670 54.629 1.041 RESID 108 (H): CB 31.110 31.110 31.380 -0.270 RESID 108 (H): H 8.704 8.704 8.626 0.078 RESID 109 (D): N 126.532 126.532 126.652 -0.120 RESID 109 (D): HA 4.477 4.477 4.716 -0.239 RESID 109 (D): C 176.580 176.580 175.976 0.604 RESID 109 (D): CA 52.732 52.732 53.441 -0.709 RESID 109 (D): CB 41.649 41.649 43.368 -1.719 RESID 109 (D): H 8.189 8.189 8.381 -0.192 RESID 110 (E): N 123.526 123.526 122.384 1.142 RESID 110 (E): HA 3.909 3.909 4.004 -0.095 RESID 110 (E): C 176.637 176.637 178.343 -1.706 RESID 110 (E): CA 57.604 57.604 59.310 -1.706 RESID 110 (E): CB 29.328 29.328 29.975 -0.647 RESID 110 (E): H 8.583 8.583 8.781 -0.198 RESID 111 (N): N 116.052 116.052 116.188 -0.136 RESID 111 (N): HA 4.560 4.560 4.553 0.007 RESID 111 (N): C 174.960 174.960 176.365 -1.405 RESID 111 (N): CA 53.556 53.556 54.925 -1.369 RESID 111 (N): CB 38.658 38.658 38.444 0.214 RESID 111 (N): H 8.381 8.381 8.305 0.076 RESID 112 (N): N 118.383 118.383 118.454 -0.071 RESID 112 (N): HA 4.599 4.599 4.755 -0.156 RESID 112 (N): C 175.021 175.021 175.653 -0.632 RESID 112 (N): CA 52.453 52.453 52.507 -0.054 RESID 112 (N): CB 38.144 38.144 38.263 -0.119 RESID 112 (N): H 7.698 7.698 7.795 -0.097 RESID 113 (L): N 123.168 123.168 122.035 1.133 RESID 113 (L): HA 4.059 4.059 4.212 -0.153 RESID 113 (L): C 178.231 178.231 177.287 0.944 RESID 113 (L): CA 56.547 56.547 58.005 -1.458 RESID 113 (L): CB 41.602 41.602 42.303 -0.701 RESID 113 (L): H 8.318 8.318 7.439 0.879 RESID 114 (I): N 118.587 118.587 115.161 3.426 RESID 114 (I): HA 3.987 3.987 4.110 -0.123 RESID 114 (I): C 177.277 177.277 177.782 -0.505 RESID 114 (I): CA 61.888 61.888 62.746 -0.858 RESID 114 (I): CB 38.014 38.014 38.228 -0.214 RESID 114 (I): H 7.903 7.903 7.975 -0.072 RESID 115 (G): N 110.527 110.527 108.252 2.275 RESID 115 (G): C 175.309 175.309 176.129 -0.820 RESID 115 (G): CA 45.748 45.748 47.057 -1.309 RESID 115 (G): H 8.091 8.091 8.130 -0.039 RESID 116 (S): N 116.817 116.817 116.885 -0.068 RESID 116 (S): HA 4.274 4.274 4.106 0.168 RESID 116 (S): C 175.338 175.338 176.603 -1.265 RESID 116 (S): CA 60.457 60.457 61.528 -1.071 RESID 116 (S): CB 63.087 63.087 62.897 0.190 RESID 116 (S): H 8.274 8.274 8.197 0.077 RESID 117 (D): N 121.707 121.707 119.177 2.530 RESID 117 (D): HA 4.353 4.353 4.397 -0.044 RESID 117 (D): C 178.565 178.565 177.832 0.733 RESID 117 (D): CA 56.480 56.480 57.236 -0.756 RESID 117 (D): CB 40.113 40.113 40.628 -0.515 RESID 117 (D): H 8.478 8.478 8.727 -0.249 RESID 118 (Q): N 120.557 120.557 117.528 3.029 RESID 118 (Q): HA 4.009 4.009 4.227 -0.218 RESID 118 (Q): C 176.125 176.125 178.051 -1.926 RESID 118 (Q): CA 58.435 58.435 57.853 0.582 RESID 118 (Q): CB 28.016 28.016 29.198 -1.181 RESID 118 (Q): H 8.000 8.000 7.602 0.398 RESID 119 (E): N 121.093 121.093 120.308 0.785 RESID 119 (E): HA 3.887 3.887 4.240 -0.353 RESID 119 (E): C 178.526 178.526 178.577 -0.051 RESID 119 (E): CA 59.168 59.168 58.453 0.715 RESID 119 (E): CB 29.598 29.598 29.822 -0.224 RESID 119 (E): H 8.154 8.154 8.015 0.139 RESID 120 (A): N 121.017 121.017 122.382 -1.365 RESID 120 (A): HA 3.588 3.588 4.114 -0.526 RESID 120 (A): C 179.194 179.194 178.875 0.319 RESID 120 (A): CA 54.712 54.712 54.987 -0.275 RESID 120 (A): CB 17.532 17.532 18.249 -0.717 RESID 120 (A): H 8.022 8.022 8.299 -0.277 RESID 121 (A): N 119.511 119.511 119.798 -0.287 RESID 121 (A): HA 3.849 3.849 4.062 -0.213 RESID 121 (A): C 176.545 176.545 179.778 -3.233 RESID 121 (A): CA 54.999 54.999 54.618 0.381 RESID 121 (A): CB 17.817 17.817 18.270 -0.453 RESID 121 (A): H 7.716 7.716 7.869 -0.153 RESID 122 (Q): N 119.148 119.148 118.644 0.504 RESID 122 (Q): HA 3.973 3.973 4.137 -0.164 RESID 122 (Q): CA 58.553 58.553 58.414 0.139 RESID 122 (Q): CB 27.701 27.701 28.398 -0.696 RESID 122 (Q): H 7.938 7.938 8.219 -0.281 RESID 123 (L): N 121.146 121.146 119.347 1.799 RESID 123 (L): HA 3.956 3.956 4.077 -0.121 RESID 123 (L): C 179.344 179.344 178.934 0.410 RESID 123 (L): CA 57.763 57.763 57.327 0.436 RESID 123 (L): CB 41.695 41.695 41.492 0.202 RESID 123 (L): H 7.900 7.900 7.380 0.520 RESID 124 (R): N 117.698 117.698 120.108 -2.410 RESID 124 (R): HA 3.876 3.876 4.010 -0.134 RESID 124 (R): C 179.699 179.699 178.389 1.310 RESID 124 (R): CA 59.587 59.587 59.498 0.089 RESID 124 (R): CB 29.571 29.571 29.864 -0.293 RESID 124 (R): H 8.194 8.194 7.897 0.297 RESID 125 (S): N 115.296 115.296 114.286 1.010 RESID 125 (S): HA 4.055 4.055 4.185 -0.130 RESID 125 (S): C 179.710 179.710 176.866 2.844 RESID 125 (S): CA 59.360 59.360 61.321 -1.961 RESID 125 (S): CB 62.382 62.382 62.829 -0.447 RESID 125 (S): H 7.784 7.784 7.742 0.042 RESID 126 (E): N 123.239 123.239 122.196 1.043 RESID 126 (E): HA 3.890 3.890 4.087 -0.197 RESID 126 (E): H 7.961 7.961 7.553 0.408 RESID 127 (M): N 118.440 118.440 119.900 -1.460 RESID 127 (M): HA 3.891 3.891 4.434 -0.543 RESID 127 (M): H 8.409 8.409 8.347 0.062 RESID 129 (R): N 118.026 118.026 117.422 0.604 RESID 129 (R): HA 3.848 3.848 4.148 -0.300 RESID 129 (R): H 7.579 7.579 7.919 -0.340 RESID 130 (D): N 120.072 120.072 121.583 -1.511 RESID 130 (D): HA 4.262 4.262 4.354 -0.092 RESID 130 (D): CA 57.362 57.362 58.084 -0.722 RESID 130 (D): CB 41.111 41.111 40.463 0.648 RESID 130 (D): H 7.946 7.946 7.624 0.322 RESID 131 (L): N 120.408 120.408 119.107 1.301 RESID 131 (L): HA 3.839 3.839 3.935 -0.096 RESID 131 (L): H 8.212 8.212 7.460 0.752 RESID 132 (I): N 118.499 118.499 117.668 0.831 RESID 132 (I): HA 3.440 3.440 3.694 -0.254 RESID 132 (I): CA 64.309 64.309 63.399 0.910 RESID 132 (I): CB 36.324 36.324 36.273 0.052 RESID 132 (I): H 8.183 8.183 7.530 0.653 RESID 133 (Q): N 121.151 121.151 119.118 2.033 RESID 133 (Q): HA 3.900 3.900 3.972 -0.072 RESID 133 (Q): CA 59.285 59.285 59.107 0.178 RESID 133 (Q): CB 27.720 27.720 28.199 -0.479 RESID 133 (Q): H 8.224 8.224 7.984 0.240 RESID 134 (Q): N 118.656 118.656 116.939 1.717 RESID 134 (Q): HA 3.898 3.898 4.170 -0.272 RESID 134 (Q): CA 59.616 59.616 57.365 2.251 RESID 134 (Q): CB 29.344 29.344 28.642 0.702 RESID 134 (Q): H 8.377 8.377 7.911 0.466 RESID 135 (L): N 120.442 120.442 121.449 -1.007 RESID 135 (L): HA 3.623 3.623 4.103 -0.480 RESID 135 (L): C 178.231 178.231 178.907 -0.676 RESID 135 (L): CA 58.204 58.204 57.100 1.104 RESID 135 (L): CB 41.891 41.891 42.078 -0.187 RESID 135 (L): H 8.327 8.327 8.185 0.142 RESID 136 (S): N 113.641 113.641 115.549 -1.908 RESID 136 (S): HA 3.840 3.840 3.947 -0.107 RESID 136 (S): CA 62.681 62.681 61.527 1.154 RESID 136 (S): CB 62.853 62.853 62.933 -0.080 RESID 136 (S): H 8.411 8.411 8.445 -0.034 RESID 137 (M): N 118.314 118.314 119.255 -0.941 RESID 137 (M): HA 3.962 3.962 4.095 -0.133 RESID 137 (M): C 179.626 179.626 178.264 1.362 RESID 137 (M): CA 58.585 58.585 58.685 -0.100 RESID 137 (M): CB 32.167 32.167 32.394 -0.227 RESID 137 (M): H 8.069 8.069 7.568 0.501 RESID 138 (R): N 118.991 118.991 120.002 -1.011 RESID 138 (R): HA 3.946 3.946 4.126 -0.180 RESID 138 (R): C 179.878 179.878 178.271 1.607 RESID 138 (R): CA 58.280 58.280 59.191 -0.911 RESID 138 (R): CB 28.946 28.946 29.754 -0.808 RESID 138 (R): H 7.798 7.798 7.638 0.160 RESID 139 (L): N 118.356 118.356 117.409 0.947 RESID 139 (L): HA 3.910 3.910 4.005 -0.095 RESID 139 (L): C 178.953 178.953 179.049 -0.096 RESID 139 (L): CA 56.982 56.982 57.318 -0.336 RESID 139 (L): CB 41.620 41.620 41.437 0.183 RESID 139 (L): H 7.844 7.844 7.360 0.484 RESID 140 (Q): N 118.057 118.057 117.816 0.241 RESID 140 (Q): HA 3.336 3.336 4.236 -0.900 RESID 140 (Q): C 175.613 175.613 176.935 -1.322 RESID 140 (Q): CA 58.180 58.180 57.943 0.237 RESID 140 (Q): CB 28.471 28.471 29.219 -0.748 RESID 140 (Q): H 7.957 7.957 7.660 0.297 RESID 141 (A): N 116.954 116.954 121.639 -4.685 RESID 141 (A): HA 4.142 4.142 4.549 -0.407 RESID 141 (A): C 177.784 177.784 177.048 0.736 RESID 141 (A): CA 51.959 51.959 51.993 -0.034 RESID 141 (A): CB 19.007 19.007 19.593 -0.586 RESID 141 (A): H 6.866 6.866 7.561 -0.695 RESID 142 (L): N 117.770 117.770 116.376 1.394 RESID 142 (L): HA 4.513 4.513 5.074 -0.561 RESID 142 (L): C 176.673 176.673 176.036 0.637 RESID 142 (L): CA 54.505 54.505 53.489 1.016 RESID 142 (L): CB 43.211 43.211 43.856 -0.645 RESID 142 (L): H 6.987 6.987 7.233 -0.246 RESID 143 (T): N 109.535 109.535 109.888 -0.353 RESID 143 (T): HA 4.781 4.781 4.841 -0.060 RESID 143 (T): C 173.488 173.488 173.978 -0.490 RESID 143 (T): CA 57.731 57.731 58.201 -0.470 RESID 143 (T): CB 69.561 69.561 70.512 -0.951 RESID 143 (T): H 7.460 7.460 7.755 -0.295 RESID 144 (P): HA 3.980 3.980 4.081 -0.101 RESID 144 (P): CA 65.546 65.546 65.436 0.110 RESID 144 (P): CB 31.597 31.597 31.519 0.078 RESID 145 (A): N 117.211 117.211 120.697 -3.486 RESID 145 (A): HA 4.056 4.056 4.033 0.023 RESID 145 (A): CA 55.023 55.023 55.533 -0.510 RESID 145 (A): CB 18.087 18.087 18.240 -0.153 RESID 145 (A): H 7.993 7.993 8.422 -0.429 RESID 146 (Q): N 118.478 118.478 119.479 -1.001 RESID 146 (Q): HA 3.963 3.963 4.327 -0.364 RESID 146 (Q): C 179.928 179.928 178.637 1.291 RESID 146 (Q): CA 58.349 58.349 58.566 -0.217 RESID 146 (Q): CB 28.591 28.591 28.718 -0.127 RESID 146 (Q): H 7.718 7.718 7.630 0.088 RESID 147 (L): N 121.575 121.575 119.532 2.043 RESID 147 (L): HA 3.808 3.808 4.007 -0.199 RESID 147 (L): C 178.060 178.060 178.857 -0.797 RESID 147 (L): CA 57.753 57.753 57.479 0.274 RESID 147 (L): CB 40.179 40.179 41.679 -1.500 RESID 147 (L): H 7.731 7.731 7.751 -0.020 RESID 148 (D): N 120.271 120.271 119.760 0.511 RESID 148 (D): HA 4.438 4.438 4.402 0.036 RESID 148 (D): C 179.343 179.343 178.313 1.030 RESID 148 (D): CA 57.107 57.107 58.153 -1.046 RESID 148 (D): CB 40.248 40.248 41.151 -0.903 RESID 148 (D): H 8.679 8.679 8.519 0.160 RESID 149 (E): N 120.247 120.247 118.750 1.497 RESID 149 (E): HA 4.112 4.112 4.027 0.085 RESID 149 (E): C 178.408 178.408 178.686 -0.278 RESID 149 (E): CA 58.770 58.770 59.207 -0.437 RESID 149 (E): CB 28.795 28.795 29.218 -0.423 RESID 149 (E): H 7.736 7.736 8.603 -0.867 RESID 150 (A): N 121.954 121.954 121.952 0.002 RESID 150 (A): HA 4.140 4.140 3.972 0.168 RESID 150 (A): C 180.839 180.839 179.762 1.077 RESID 150 (A): CA 54.787 54.787 55.068 -0.281 RESID 150 (A): CB 17.769 17.769 18.398 -0.629 RESID 150 (A): H 7.992 7.992 7.519 0.473 RESID 151 (Q): N 121.355 121.355 119.430 1.925 RESID 151 (Q): HA 3.823 3.823 4.027 -0.204 RESID 151 (Q): C 177.510 177.510 178.146 -0.636 RESID 151 (Q): CA 59.430 59.430 58.497 0.933 RESID 151 (Q): CB 27.940 27.940 28.366 -0.426 RESID 151 (Q): H 8.782 8.782 7.928 0.854 RESID 152 (R): N 119.576 119.576 119.259 0.317 RESID 152 (R): HA 4.020 4.020 3.946 0.074 RESID 152 (R): C 180.673 180.673 178.835 1.838 RESID 152 (R): CA 59.722 59.722 58.886 0.836 RESID 152 (R): CB 30.129 30.129 29.530 0.598 RESID 152 (R): H 8.014 8.014 8.206 -0.192 RESID 153 (Q): N 118.474 118.474 118.274 0.200 RESID 153 (Q): HA 4.013 4.013 4.086 -0.073 RESID 153 (Q): C 178.810 178.810 178.203 0.607 RESID 153 (Q): CA 58.647 58.647 58.664 -0.017 RESID 153 (Q): CB 27.841 27.841 28.030 -0.189 RESID 153 (Q): H 8.281 8.281 8.441 -0.160 RESID 154 (A): N 123.366 123.366 122.826 0.540 RESID 154 (A): HA 4.148 4.148 4.091 0.057 RESID 154 (A): C 181.219 181.219 179.986 1.233 RESID 154 (A): CA 54.938 54.938 54.832 0.106 RESID 154 (A): CB 18.474 18.474 18.003 0.471 RESID 154 (A): H 8.379 8.379 7.579 0.800 RESID 155 (E): N 119.814 119.814 118.911 0.903 RESID 155 (E): HA 3.852 3.852 4.031 -0.179 RESID 155 (E): C 181.624 181.624 178.970 2.654 RESID 155 (E): CA 59.224 59.224 59.248 -0.024 RESID 155 (E): CB 29.183 29.183 29.532 -0.349 RESID 155 (E): H 8.593 8.593 8.042 0.551 RESID 156 (A): N 121.979 121.979 122.404 -0.425 RESID 156 (A): HA 4.066 4.066 4.031 0.035 RESID 156 (A): C 180.926 180.926 179.759 1.167 RESID 156 (A): CA 54.703 54.703 55.388 -0.685 RESID 156 (A): CB 17.610 17.610 18.282 -0.672 RESID 156 (A): H 7.786 7.786 8.218 -0.432 RESID 157 (K): N 119.944 119.944 118.831 1.113 RESID 157 (K): HA 4.010 4.010 4.013 -0.003 RESID 157 (K): C 178.564 178.564 178.728 -0.164 RESID 157 (K): CA 58.684 58.684 59.420 -0.736 RESID 157 (K): CB 31.471 31.471 32.441 -0.970 RESID 157 (K): H 7.907 7.907 8.017 -0.110 RESID 158 (A): N 121.041 121.041 122.100 -1.059 RESID 158 (A): HA 4.091 4.091 4.062 0.029 RESID 158 (A): CA 54.712 54.712 55.166 -0.454 RESID 158 (A): CB 17.795 17.795 18.345 -0.550 RESID 158 (A): H 7.849 7.849 7.959 -0.110 RESID 159 (K): N 118.733 118.733 119.071 -0.338 RESID 159 (K): HA 4.006 4.006 4.131 -0.125 RESID 159 (K): CA 58.720 58.720 58.673 0.047 RESID 159 (K): CB 32.568 32.568 32.652 -0.084 RESID 159 (K): H 7.886 7.886 7.910 -0.024 RESID 160 (A): N 121.395 121.395 122.957 -1.562 RESID 160 (A): HA 4.103 4.103 4.049 0.054 RESID 160 (A): CA 54.342 54.342 55.192 -0.850 RESID 160 (A): CB 17.929 17.929 18.317 -0.388 RESID 160 (A): H 7.723 7.723 8.347 -0.624 RESID 161 (E): N 118.001 118.001 117.591 0.410 RESID 161 (E): HA 3.996 3.996 3.992 0.004 RESID 161 (E): CA 58.087 58.087 59.096 -1.009 RESID 161 (E): CB 29.453 29.453 29.522 -0.069 RESID 161 (E): H 8.066 8.066 8.449 -0.383 RESID 162 (A): N 121.483 121.483 122.073 -0.590 RESID 162 (A): HA 4.103 4.103 4.189 -0.086 RESID 162 (A): C 180.513 180.513 179.212 1.301 RESID 162 (A): CA 53.743 53.743 54.512 -0.769 RESID 162 (A): CB 18.250 18.250 18.431 -0.181 RESID 162 (A): H 7.719 7.719 7.369 0.350 RESID 163 (E): N 117.589 117.589 117.607 -0.018 RESID 163 (E): HA 4.027 4.027 4.071 -0.044 RESID 163 (E): C 174.054 174.054 178.064 -4.010 RESID 163 (E): CA 57.185 57.185 58.473 -1.288 RESID 163 (E): CB 29.586 29.586 29.957 -0.371 RESID 163 (E): H 7.889 7.889 7.988 -0.099 RESID 164 (A): N 121.791 121.791 121.660 0.131 RESID 164 (A): HA 4.162 4.162 4.171 -0.009 RESID 164 (A): C 176.384 176.384 178.219 -1.835 RESID 164 (A): CA 52.656 52.656 53.596 -0.940 RESID 164 (A): CB 18.655 18.655 19.069 -0.414 RESID 164 (A): H 7.586 7.586 7.945 -0.359 RESID 165 (L): N 119.834 119.834 120.811 -0.977 RESID 165 (L): HA 4.221 4.221 4.257 -0.036 RESID 165 (L): C 179.010 179.010 176.772 2.238 RESID 165 (L): CA 54.951 54.951 54.901 0.050 RESID 165 (L): CB 41.906 41.906 41.607 0.299 RESID 165 (L): H 7.675 7.675 7.435 0.240 N HA C CA CB H RESID 3 (S): -2.342 -0.136 ----- -0.099 -1.278 -0.185 RESID 4 (G): -2.173 ----- 0.525 0.551 ----- 0.418 RESID 5 (F): -1.351 -0.235 -0.249 0.311 -0.706 -0.144 RESID 6 (Q): 1.415 -0.290 -0.429 -0.017 0.124 -0.497 RESID 7 (L): -0.343 -0.366 0.619 -0.371 0.204 -0.417 RESID 8 (R): -3.671 -0.606 0.985 0.619 -0.857 -0.294 RESID 9 (G): 0.045 ----- 0.177 -0.273 ----- 0.037 RESID 10 (L): -1.541 -0.433 1.880 -0.518 -1.306 0.262 RESID 11 (G): -3.755 ----- 0.598 -0.055 ----- -0.160 RESID 12 (D): 0.277 -0.378 1.377 -0.285 -0.292 0.183 RESID 13 (A): -2.729 -0.261 1.865 0.591 -1.757 -0.013 RESID 14 (Q): -0.865 -0.477 1.006 0.267 -0.325 0.004 RESID 15 (F): 0.858 -0.321 -0.813 0.487 -0.389 -0.209 RESID 16 (A): 0.299 -0.008 0.977 -0.832 0.609 -0.208 RESID 17 (L): 0.710 -0.289 -1.420 -0.109 0.235 -0.267 RESID 18 (K): 1.129 -0.184 1.311 -0.747 -1.317 -0.188 RESID 19 (E): -1.778 -0.197 -0.613 -0.718 0.278 -0.149 RESID 20 (I): -2.970 -0.492 -2.171 -0.414 -0.213 0.346 RESID 21 (D): -4.142 -0.325 1.092 0.058 0.248 -0.867 RESID 22 (V): -2.424 0.160 -0.841 -0.430 0.258 -0.805 RESID 23 (S): -1.183 -0.462 1.032 0.613 -1.550 0.258 RESID 24 (A): ----- 0.071 ----- 0.070 1.907 0.150 RESID 25 (R): -1.097 -0.249 ----- ----- ----- -0.415 RESID 27 (A): ----- -0.226 ----- 1.069 1.354 -0.290 RESID 28 (Y): -2.061 -0.238 ----- 0.414 -2.138 0.742 RESID 29 (G): 14.399 ----- ----- -4.590 ----- -0.124 RESID 30 (P): ----- -0.223 ----- 0.534 -0.557 ----- RESID 31 (T): 0.205 -0.454 ----- 0.127 -1.136 -0.703 RESID 32 (V): ----- -0.509 ----- -0.004 -0.163 ----- RESID 33 (R): -0.409 ----- ----- ----- ----- 0.313 RESID 35 (L): 1.369 0.065 ----- -0.242 0.168 0.364 RESID 36 (K): 0.417 -0.213 -1.637 1.374 0.132 0.817 RESID 37 (E): -2.636 -0.144 -0.194 0.020 0.443 0.007 RESID 38 (T): -1.568 -0.058 0.157 0.642 -0.169 -0.163 RESID 39 (L): 1.766 -0.174 0.766 0.117 -0.912 -0.178 RESID 40 (E): -0.106 0.158 -1.931 ----- ----- -0.258 RESID 41 (N): 1.057 -0.158 -0.031 0.482 -0.727 -0.012 RESID 42 (S): -0.430 -0.050 -0.994 0.827 0.430 -0.061 RESID 43 (G): -2.822 ----- 0.253 -0.260 ----- -0.005 RESID 44 (V): 2.274 -0.613 0.007 0.010 -1.250 -0.410 RESID 45 (K): -1.133 -0.332 0.774 0.189 -1.492 -0.432 RESID 46 (V): 2.796 0.135 1.211 0.211 -3.289 -0.012 RESID 47 (T): 0.619 -0.084 -1.027 -0.768 -1.623 0.188 RESID 48 (S): 4.937 -0.345 ----- -0.113 -0.864 -0.025 RESID 49 (N): -1.951 -0.023 ----- -0.191 -0.581 0.149 RESID 50 (A): 0.313 -0.221 -1.449 0.007 -0.384 -0.427 RESID 51 (P): ----- -0.209 ----- -0.600 -1.133 ----- RESID 52 (Y): -4.209 -0.135 -0.104 -0.799 -0.911 -1.165 RESID 53 (H): -3.986 -0.285 -0.408 -0.084 -3.752 -0.197 RESID 54 (L): -1.069 -0.291 -0.790 1.504 -1.277 0.241 RESID 55 (V): 4.504 -0.533 1.944 0.576 -0.705 1.022 RESID 56 (L): -0.433 -0.518 -1.606 0.484 -1.010 0.987 RESID 57 (V): 0.862 -0.378 0.325 0.435 -0.108 -0.603 RESID 58 (R): -1.764 -0.026 -0.374 1.806 0.968 0.018 RESID 59 (E): -0.619 -0.674 -0.576 0.571 1.738 -0.337 RESID 60 (D): -0.040 0.094 0.324 0.554 0.929 -0.336 RESID 61 (N): 3.079 0.187 ----- -0.049 1.172 0.101 RESID 62 (Q): -1.124 0.779 0.112 ----- ----- -0.158 RESID 63 (Q): -0.858 0.783 -1.219 -0.360 1.545 0.128 RESID 64 (R): -5.161 -0.025 0.239 ----- ----- 0.243 RESID 65 (T): 0.750 -0.307 -0.391 0.514 -0.641 0.350 RESID 66 (V): 4.487 -0.211 -0.415 -0.048 0.662 0.174 RESID 67 (S): 0.446 0.357 -0.006 -1.226 0.753 -0.048 RESID 68 (Y): -1.020 0.073 0.207 -0.882 0.480 -0.339 RESID 69 (T): -7.182 0.045 0.454 -0.397 0.520 0.363 RESID 70 (G): 3.121 ----- -0.428 1.337 ----- 0.971 RESID 71 (S): -0.209 0.015 -0.663 -1.260 -0.084 -0.488 RESID 72 (A): 0.295 -0.350 0.438 0.755 -0.984 0.525 RESID 73 (R): -1.831 -0.321 0.250 1.044 0.121 -0.491 RESID 74 (G): 0.144 ----- -1.115 ----- ----- 0.694 RESID 75 (A): 0.861 0.186 ----- -0.554 1.913 -0.103 RESID 76 (E): -1.608 0.119 0.586 ----- ----- 0.079 RESID 77 (F): 4.793 0.093 -1.165 -0.959 -0.472 1.027 RESID 78 (E): 2.828 -0.308 1.062 -1.363 -0.103 0.500 RESID 79 (L): 7.027 -0.140 -0.739 -0.023 -1.746 0.175 RESID 80 (T): -2.750 0.333 0.606 -0.072 0.649 0.296 RESID 81 (N): 1.234 0.066 -0.949 -0.479 -0.539 0.164 RESID 82 (T): -0.718 0.317 1.340 -1.182 0.727 -0.393 RESID 83 (I): -5.394 0.480 0.489 0.793 3.124 -0.296 RESID 84 (N): 0.739 0.344 -0.239 -0.051 -0.797 0.609 RESID 85 (Y): 1.281 0.071 -1.066 -0.379 0.610 0.433 RESID 86 (E): -0.384 0.055 0.783 -0.491 -1.222 0.553 RESID 87 (I): -4.474 0.121 -0.042 1.146 0.032 -0.541 RESID 88 (V): 1.933 -0.083 0.339 -0.136 2.015 0.914 RESID 89 (G): -0.635 ----- -0.013 -0.877 ----- 0.212 RESID 90 (A): 2.294 -0.288 1.108 1.083 -2.143 0.175 RESID 91 (N): -2.311 -0.217 -0.629 -0.024 -0.401 -0.112 RESID 92 (D): -3.569 -0.426 -0.193 0.375 -1.036 -0.132 RESID 93 (L): -2.045 -0.289 -0.345 -0.387 -1.090 -0.556 RESID 94 (V): -0.496 -0.242 0.043 0.105 -0.210 -0.007 RESID 95 (L): -1.498 -0.330 0.277 -0.218 -0.816 0.307 RESID 96 (M): -3.974 -0.219 -0.534 0.145 0.895 -0.061 RESID 97 (S): -3.486 0.011 -0.356 -0.217 -0.775 -0.191 RESID 98 (N): 1.151 -0.387 -0.074 -0.199 0.445 -0.013 RESID 99 (Q): 0.072 0.773 0.654 -0.025 0.235 1.039 RESID 100 (V): -0.497 0.057 -0.337 -1.423 -0.829 0.063 RESID 101 (Q): 1.055 0.202 -0.340 0.753 1.617 0.299 RESID 102 (V): 0.762 -0.004 -1.592 -0.854 -0.477 0.435 RESID 103 (Q): -3.572 0.540 0.051 -0.511 3.325 -0.250 RESID 104 (K): -0.289 -0.056 0.086 -0.509 2.259 0.436 RESID 105 (V): -1.071 0.600 0.603 -0.092 -0.037 -0.102 RESID 106 (Y): -2.342 0.097 -3.290 -0.849 1.549 -0.378 RESID 107 (V): -2.717 0.266 ----- ----- ----- -0.717 RESID 108 (H): -1.322 -0.338 -0.137 1.041 -0.270 0.078 RESID 109 (D): -0.120 -0.239 0.604 -0.709 -1.719 -0.192 RESID 110 (E): 1.142 -0.095 -1.706 -1.706 -0.647 -0.198 RESID 111 (N): -0.136 0.007 -1.405 -1.369 0.214 0.076 RESID 112 (N): -0.071 -0.156 -0.632 -0.054 -0.119 -0.097 RESID 113 (L): 1.133 -0.153 0.944 -1.458 -0.701 0.879 RESID 114 (I): 3.426 -0.123 -0.505 -0.858 -0.214 -0.072 RESID 115 (G): 2.275 ----- -0.820 -1.309 ----- -0.039 RESID 116 (S): -0.068 0.168 -1.265 -1.071 0.190 0.077 RESID 117 (D): 2.530 -0.044 0.733 -0.756 -0.515 -0.249 RESID 118 (Q): 3.029 -0.218 -1.926 0.582 -1.181 0.398 RESID 119 (E): 0.785 -0.353 -0.051 0.715 -0.224 0.139 RESID 120 (A): -1.365 -0.526 0.319 -0.275 -0.717 -0.277 RESID 121 (A): -0.287 -0.213 -3.233 0.381 -0.453 -0.153 RESID 122 (Q): 0.504 -0.164 ----- 0.139 -0.696 -0.281 RESID 123 (L): 1.799 -0.121 0.410 0.436 0.202 0.520 RESID 124 (R): -2.410 -0.134 1.310 0.089 -0.293 0.297 RESID 125 (S): 1.010 -0.130 2.844 -1.961 -0.447 0.042 RESID 126 (E): 1.043 -0.197 ----- ----- ----- 0.408 RESID 127 (M): -1.460 -0.543 ----- ----- ----- 0.062 RESID 129 (R): 0.604 -0.300 ----- ----- ----- -0.340 RESID 130 (D): -1.511 -0.092 ----- -0.722 0.648 0.322 RESID 131 (L): 1.301 -0.096 ----- ----- ----- 0.752 RESID 132 (I): 0.831 -0.254 ----- 0.910 0.052 0.653 RESID 133 (Q): 2.033 -0.072 ----- 0.178 -0.479 0.240 RESID 134 (Q): 1.717 -0.272 ----- 2.251 0.702 0.466 RESID 135 (L): -1.007 -0.480 -0.676 1.104 -0.187 0.142 RESID 136 (S): -1.908 -0.107 ----- 1.154 -0.080 -0.034 RESID 137 (M): -0.941 -0.133 1.362 -0.100 -0.227 0.501 RESID 138 (R): -1.011 -0.180 1.607 -0.911 -0.808 0.160 RESID 139 (L): 0.947 -0.095 -0.096 -0.336 0.183 0.484 RESID 140 (Q): 0.241 -0.900 -1.322 0.237 -0.748 0.297 RESID 141 (A): -4.685 -0.407 0.736 -0.034 -0.586 -0.695 RESID 142 (L): 1.394 -0.561 0.637 1.016 -0.645 -0.246 RESID 143 (T): -0.353 -0.060 -0.490 -0.470 -0.951 -0.295 RESID 144 (P): ----- -0.101 ----- 0.110 0.078 ----- RESID 145 (A): -3.486 0.023 ----- -0.510 -0.153 -0.429 RESID 146 (Q): -1.001 -0.364 1.291 -0.217 -0.127 0.088 RESID 147 (L): 2.043 -0.199 -0.797 0.274 -1.500 -0.020 RESID 148 (D): 0.511 0.036 1.030 -1.046 -0.903 0.160 RESID 149 (E): 1.497 0.085 -0.278 -0.437 -0.423 -0.867 RESID 150 (A): 0.002 0.168 1.077 -0.281 -0.629 0.473 RESID 151 (Q): 1.925 -0.204 -0.636 0.933 -0.426 0.854 RESID 152 (R): 0.317 0.074 1.838 0.836 0.598 -0.192 RESID 153 (Q): 0.200 -0.073 0.607 -0.017 -0.189 -0.160 RESID 154 (A): 0.540 0.057 1.233 0.106 0.471 0.800 RESID 155 (E): 0.903 -0.179 2.654 -0.024 -0.349 0.551 RESID 156 (A): -0.425 0.035 1.167 -0.685 -0.672 -0.432 RESID 157 (K): 1.113 -0.003 -0.164 -0.736 -0.970 -0.110 RESID 158 (A): -1.059 0.029 ----- -0.454 -0.550 -0.110 RESID 159 (K): -0.338 -0.125 ----- 0.047 -0.084 -0.024 RESID 160 (A): -1.562 0.054 ----- -0.850 -0.388 -0.624 RESID 161 (E): 0.410 0.004 ----- -1.009 -0.069 -0.383 RESID 162 (A): -0.590 -0.086 1.301 -0.769 -0.181 0.350 RESID 163 (E): -0.018 -0.044 -4.010 -1.288 -0.371 -0.099 RESID 164 (A): 0.131 -0.009 -1.835 -0.940 -0.414 -0.359 RESID 165 (L): -0.977 -0.036 2.238 0.050 0.299 0.240 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 154 Average Difference: 0.201 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 169 Average Difference: 0.107 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 127 Average Difference: 0.007 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 149 Average Difference: 0.110 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 141 Average Difference: 0.221 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 156 Average Difference: -0.034 +/- 0.420 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.787 -0.477 RESID 2 (T): CA 61.706 61.706 61.750 -0.044 RESID 2 (T): CB 69.609 69.609 69.576 0.033 RESID 3 (S): N 118.064 118.064 119.327 -1.263 RESID 3 (S): HA 4.359 4.359 4.529 -0.170 RESID 3 (S): CA 58.304 58.304 59.331 -1.027 RESID 3 (S): CB 63.690 63.690 63.881 -0.191 RESID 3 (S): H 8.353 8.353 8.783 -0.430 RESID 4 (G): N 110.234 110.234 111.772 -1.538 RESID 4 (G): C 173.807 173.807 173.869 -0.062 RESID 4 (G): CA 45.102 45.102 45.144 -0.042 RESID 4 (G): H 8.297 8.297 8.389 -0.092 RESID 5 (F): N 119.802 119.802 117.194 2.608 RESID 5 (F): HA 4.455 4.455 5.081 -0.626 RESID 5 (F): C 175.572 175.572 174.759 0.813 RESID 5 (F): CA 57.673 57.673 55.815 1.858 RESID 5 (F): CB 39.368 39.368 40.240 -0.872 RESID 5 (F): H 8.001 8.001 7.529 0.472 RESID 6 (Q): N 121.797 121.797 119.587 2.210 RESID 6 (Q): HA 4.152 4.152 4.780 -0.628 RESID 6 (Q): C 175.394 175.394 174.646 0.748 RESID 6 (Q): CA 55.373 55.373 55.168 0.205 RESID 6 (Q): CB 29.344 29.344 31.568 -2.224 RESID 6 (Q): H 8.126 8.126 8.687 -0.561 RESID 7 (L): N 123.090 123.090 122.622 0.468 RESID 7 (L): HA 4.173 4.173 4.933 -0.760 RESID 7 (L): C 177.178 177.178 176.961 0.217 RESID 7 (L): CA 54.949 54.949 54.129 0.820 RESID 7 (L): CB 42.091 42.091 42.814 -0.723 RESID 7 (L): H 8.069 8.069 8.348 -0.279 RESID 8 (R): N 121.287 121.287 120.833 0.454 RESID 8 (R): HA 4.212 4.212 5.020 -0.808 RESID 8 (R): C 176.619 176.619 174.958 1.661 RESID 8 (R): CA 55.897 55.897 55.452 0.445 RESID 8 (R): CB 30.661 30.661 32.713 -2.052 RESID 8 (R): H 8.186 8.186 8.829 -0.643 RESID 9 (G): N 109.515 109.515 108.272 1.243 RESID 9 (G): C 174.132 174.132 173.578 0.554 RESID 9 (G): CA 45.028 45.028 45.331 -0.303 RESID 9 (G): H 8.300 8.300 8.574 -0.274 RESID 10 (L): N 121.183 121.183 123.612 -2.429 RESID 10 (L): HA 4.198 4.198 4.690 -0.492 RESID 10 (L): C 178.097 178.097 176.288 1.809 RESID 10 (L): CA 55.038 55.038 55.111 -0.073 RESID 10 (L): CB 42.136 42.136 43.756 -1.620 RESID 10 (L): H 8.073 8.073 8.063 0.010 RESID 11 (G): N 108.847 108.847 112.885 -4.038 RESID 11 (G): C 174.052 174.052 173.491 0.561 RESID 11 (G): CA 45.232 45.232 45.125 0.107 RESID 11 (G): H 8.336 8.336 8.597 -0.261 RESID 12 (D): N 120.222 120.222 120.561 -0.339 RESID 12 (D): HA 4.468 4.468 4.805 -0.337 RESID 12 (D): C 176.006 176.006 174.726 1.280 RESID 12 (D): CA 54.242 54.242 54.311 -0.069 RESID 12 (D): CB 41.060 41.060 42.416 -1.356 RESID 12 (D): H 8.022 8.022 7.520 0.502 RESID 13 (A): N 123.447 123.447 126.958 -3.511 RESID 13 (A): HA 4.162 4.162 4.498 -0.336 RESID 13 (A): C 177.090 177.090 175.553 1.537 RESID 13 (A): CA 52.277 52.277 52.418 -0.141 RESID 13 (A): CB 19.080 19.080 21.084 -2.003 RESID 13 (A): H 7.995 7.995 8.075 -0.080 RESID 14 (Q): N 118.303 118.303 120.165 -1.862 RESID 14 (Q): HA 4.168 4.168 4.620 -0.452 RESID 14 (Q): C 175.612 175.612 173.839 1.773 RESID 14 (Q): CA 55.507 55.507 55.325 0.182 RESID 14 (Q): CB 29.694 29.694 29.901 -0.207 RESID 14 (Q): H 8.059 8.059 7.902 0.157 RESID 15 (F): N 120.772 120.772 122.024 -1.252 RESID 15 (F): HA 4.478 4.478 4.821 -0.343 RESID 15 (F): C 175.191 175.191 175.566 -0.375 RESID 15 (F): CA 57.533 57.533 56.763 0.770 RESID 15 (F): CB 39.711 39.711 40.467 -0.756 RESID 15 (F): H 8.393 8.393 8.491 -0.098 RESID 16 (A): N 124.369 124.369 123.759 0.610 RESID 16 (A): HA 4.280 4.280 4.235 0.045 RESID 16 (A): C 178.344 178.344 177.035 1.309 RESID 16 (A): CA 52.709 52.709 53.234 -0.525 RESID 16 (A): CB 19.694 19.694 19.261 0.433 RESID 16 (A): H 8.360 8.360 8.778 -0.418 RESID 17 (L): N 118.975 118.975 118.502 0.473 RESID 17 (L): HA 4.152 4.152 4.412 -0.260 RESID 17 (L): C 175.721 175.721 177.104 -1.383 RESID 17 (L): CA 54.861 54.861 55.118 -0.257 RESID 17 (L): CB 42.144 42.144 43.511 -1.367 RESID 17 (L): H 8.024 8.024 8.381 -0.357 RESID 18 (K): N 119.377 119.377 119.169 0.208 RESID 18 (K): HA 4.270 4.270 4.501 -0.231 RESID 18 (K): C 176.878 176.878 175.363 1.515 RESID 18 (K): CA 56.104 56.104 56.470 -0.366 RESID 18 (K): CB 33.190 33.190 33.725 -0.535 RESID 18 (K): H 8.336 8.336 8.461 -0.125 RESID 19 (E): N 116.692 116.692 118.011 -1.319 RESID 19 (E): HA 5.536 5.536 5.638 -0.102 RESID 19 (E): C 174.309 174.309 174.887 -0.578 RESID 19 (E): CA 54.139 54.139 54.630 -0.491 RESID 19 (E): CB 33.104 33.104 33.063 0.041 RESID 19 (E): H 7.583 7.583 7.702 -0.119 RESID 20 (I): N 118.582 118.582 122.096 -3.514 RESID 20 (I): HA 4.134 4.134 4.550 -0.416 RESID 20 (I): C 170.838 170.838 172.938 -2.100 RESID 20 (I): CA 59.802 59.802 59.816 -0.014 RESID 20 (I): CB 41.892 41.892 42.748 -0.856 RESID 20 (I): H 8.576 8.576 8.353 0.223 RESID 21 (D): N 124.133 124.133 127.032 -2.899 RESID 21 (D): HA 4.911 4.911 5.209 -0.298 RESID 21 (D): C 175.743 175.743 175.004 0.739 RESID 21 (D): CA 52.395 52.395 52.373 0.022 RESID 21 (D): CB 42.369 42.369 43.348 -0.979 RESID 21 (D): H 7.474 7.474 8.072 -0.598 RESID 22 (V): N 124.603 124.603 126.287 -1.684 RESID 22 (V): HA 4.875 4.875 4.203 0.672 RESID 22 (V): C 173.856 173.856 174.893 -1.037 RESID 22 (V): CA 61.099 61.099 62.428 -1.329 RESID 22 (V): CB 33.753 33.753 31.818 1.935 RESID 22 (V): H 7.617 7.617 8.543 -0.926 RESID 23 (S): N 120.815 120.815 123.413 -2.598 RESID 23 (S): HA 4.492 4.492 4.867 -0.375 RESID 23 (S): C 173.878 173.878 172.638 1.240 RESID 23 (S): CA 56.950 56.950 57.409 -0.459 RESID 23 (S): CB 65.420 65.420 66.505 -1.085 RESID 23 (S): H 8.836 8.836 9.115 -0.279 RESID 24 (A): HA 4.772 4.772 4.951 -0.179 RESID 24 (A): CA 51.198 51.198 50.902 0.296 RESID 24 (A): CB 22.581 22.581 21.029 1.552 RESID 24 (A): H 8.473 8.473 8.655 -0.182 RESID 25 (R): N 119.634 119.634 122.494 -2.860 RESID 25 (R): HA 4.233 4.233 4.610 -0.377 RESID 25 (R): H 8.114 8.114 8.921 -0.807 RESID 27 (A): HA 4.216 4.216 4.427 -0.211 RESID 27 (A): CA 52.094 52.094 51.885 0.209 RESID 27 (A): CB 19.777 19.777 20.102 -0.325 RESID 27 (A): H 7.639 7.639 7.527 0.112 RESID 28 (Y): N 120.159 120.159 121.201 -1.042 RESID 28 (Y): HA 4.565 4.565 4.721 -0.156 RESID 28 (Y): CA 56.894 56.894 57.817 -0.923 RESID 28 (Y): CB 37.977 37.977 40.938 -2.961 RESID 28 (Y): H 8.322 8.322 8.001 0.321 RESID 29 (G): N 121.412 121.412 109.774 11.638 RESID 29 (G): CA 38.585 38.585 44.692 -6.107 RESID 29 (G): H 7.987 7.987 8.758 -0.771 RESID 30 (P): HA 4.130 4.130 4.226 -0.096 RESID 30 (P): CA 64.975 64.975 65.825 -0.850 RESID 30 (P): CB 31.632 31.632 31.786 -0.154 RESID 31 (T): N 114.835 114.835 110.754 4.081 RESID 31 (T): HA 3.545 3.545 4.083 -0.538 RESID 31 (T): CA 66.623 66.623 64.836 1.787 RESID 31 (T): CB 67.322 67.322 68.730 -1.408 RESID 31 (T): H 7.504 7.504 8.250 -0.746 RESID 32 (V): HA 3.188 3.188 4.208 -1.020 RESID 32 (V): CA 66.662 66.662 63.959 2.703 RESID 32 (V): CB 31.100 31.100 33.098 -1.998 RESID 33 (R): N 118.871 118.871 121.065 -2.194 RESID 33 (R): H 7.705 7.705 8.747 -1.042 RESID 35 (L): N 122.452 122.452 122.243 0.209 RESID 35 (L): HA 3.913 3.913 3.954 -0.041 RESID 35 (L): CA 57.953 57.953 58.624 -0.671 RESID 35 (L): CB 41.577 41.577 41.674 -0.097 RESID 35 (L): H 8.414 8.414 8.056 0.358 RESID 36 (K): N 118.602 118.602 118.963 -0.361 RESID 36 (K): HA 3.629 3.629 3.854 -0.225 RESID 36 (K): C 177.646 177.646 178.738 -1.092 RESID 36 (K): CA 61.032 61.032 59.851 1.181 RESID 36 (K): CB 32.121 32.121 32.172 -0.051 RESID 36 (K): H 8.346 8.346 7.552 0.794 RESID 37 (E): N 116.535 116.535 118.179 -1.644 RESID 37 (E): HA 3.938 3.938 4.069 -0.131 RESID 37 (E): C 178.917 178.917 179.113 -0.196 RESID 37 (E): CA 59.299 59.299 59.392 -0.094 RESID 37 (E): CB 29.525 29.525 29.144 0.381 RESID 37 (E): H 7.882 7.882 8.090 -0.208 RESID 38 (T): N 115.777 115.777 117.900 -2.123 RESID 38 (T): HA 3.885 3.885 4.016 -0.131 RESID 38 (T): C 177.078 177.078 176.820 0.258 RESID 38 (T): CA 67.083 67.083 67.165 -0.082 RESID 38 (T): CB 68.602 68.602 68.580 0.022 RESID 38 (T): H 7.840 7.840 8.286 -0.446 RESID 39 (L): N 122.781 122.781 121.415 1.366 RESID 39 (L): HA 3.608 3.608 3.822 -0.214 RESID 39 (L): C 179.367 179.367 178.238 1.129 RESID 39 (L): CA 58.165 58.165 58.109 0.056 RESID 39 (L): CB 40.534 40.534 41.408 -0.874 RESID 39 (L): H 8.194 8.194 8.669 -0.475 RESID 40 (E): N 120.310 120.310 119.882 0.428 RESID 40 (E): HA 4.336 4.336 4.353 -0.017 RESID 40 (E): C 177.682 177.682 179.486 -1.804 RESID 40 (E): H 8.438 8.438 8.179 0.259 RESID 41 (N): N 118.529 118.529 117.682 0.847 RESID 41 (N): HA 4.474 4.474 4.711 -0.237 RESID 41 (N): C 176.560 176.560 176.013 0.547 RESID 41 (N): CA 55.122 55.122 54.718 0.404 RESID 41 (N): CB 38.070 38.070 38.503 -0.433 RESID 41 (N): H 8.194 8.194 8.129 0.065 RESID 42 (S): N 114.049 114.049 113.956 0.093 RESID 42 (S): HA 4.528 4.528 4.643 -0.115 RESID 42 (S): C 173.557 173.557 174.543 -0.986 RESID 42 (S): CA 58.546 58.546 58.092 0.454 RESID 42 (S): CB 64.011 64.011 63.555 0.456 RESID 42 (S): H 7.498 7.498 7.439 0.059 RESID 43 (G): N 106.802 106.802 108.788 -1.986 RESID 43 (G): C 173.686 173.686 173.717 -0.031 RESID 43 (G): CA 45.214 45.214 45.590 -0.376 RESID 43 (G): H 7.611 7.611 7.638 -0.027 RESID 44 (V): N 122.979 122.979 120.994 1.985 RESID 44 (V): HA 3.568 3.568 4.211 -0.643 RESID 44 (V): C 174.252 174.252 174.217 0.035 RESID 44 (V): CA 61.475 61.475 61.238 0.237 RESID 44 (V): CB 32.304 32.304 33.702 -1.397 RESID 44 (V): H 7.590 7.590 7.722 -0.132 RESID 45 (K): N 126.342 126.342 126.856 -0.514 RESID 45 (K): HA 4.194 4.194 4.545 -0.351 RESID 45 (K): C 175.256 175.256 174.503 0.753 RESID 45 (K): CA 55.634 55.634 55.397 0.237 RESID 45 (K): CB 32.767 32.767 34.189 -1.422 RESID 45 (K): H 7.809 7.809 8.079 -0.270 RESID 46 (V): N 128.519 128.519 124.959 3.560 RESID 46 (V): HA 5.094 5.094 5.085 0.009 RESID 46 (V): C 176.486 176.486 175.428 1.058 RESID 46 (V): CA 60.630 60.630 60.777 -0.147 RESID 46 (V): CB 30.644 30.644 33.531 -2.887 RESID 46 (V): H 8.546 8.546 8.594 -0.048 RESID 47 (T): N 122.092 122.092 121.489 0.603 RESID 47 (T): HA 4.745 4.745 4.774 -0.029 RESID 47 (T): C 173.200 173.200 174.486 -1.286 RESID 47 (T): CA 58.111 58.111 59.291 -1.180 RESID 47 (T): CB 68.945 68.945 71.063 -2.118 RESID 47 (T): H 8.209 8.209 8.357 -0.148 RESID 48 (S): N 121.789 121.789 118.124 3.665 RESID 48 (S): HA 4.182 4.182 4.635 -0.453 RESID 48 (S): CA 59.922 59.922 60.221 -0.299 RESID 48 (S): CB 62.687 62.687 63.415 -0.728 RESID 48 (S): H 8.488 8.488 8.536 -0.048 RESID 49 (N): N 117.861 117.861 119.802 -1.941 RESID 49 (N): HA 4.619 4.619 4.712 -0.093 RESID 49 (N): CA 52.669 52.669 52.911 -0.242 RESID 49 (N): CB 38.134 38.134 38.785 -0.651 RESID 49 (N): H 7.971 7.971 8.028 -0.057 RESID 50 (A): N 122.951 122.951 121.597 1.354 RESID 50 (A): HA 4.150 4.150 4.344 -0.194 RESID 50 (A): C 175.233 175.233 176.053 -0.820 RESID 50 (A): CA 50.398 50.398 50.592 -0.194 RESID 50 (A): CB 18.450 18.450 19.039 -0.589 RESID 50 (A): H 6.921 6.921 7.511 -0.590 RESID 51 (P): HA 4.028 4.028 4.193 -0.165 RESID 51 (P): CA 63.151 63.151 63.441 -0.290 RESID 51 (P): CB 31.212 31.212 32.066 -0.855 RESID 52 (Y): N 112.004 112.004 116.175 -4.171 RESID 52 (Y): HA 5.101 5.101 5.169 -0.068 RESID 52 (Y): C 174.249 174.249 174.697 -0.448 RESID 52 (Y): CA 55.799 55.799 56.247 -0.448 RESID 52 (Y): CB 40.342 40.342 40.801 -0.459 RESID 52 (Y): H 6.445 6.445 7.467 -1.022 RESID 53 (H): N 118.392 118.392 120.356 -1.964 RESID 53 (H): HA 4.968 4.968 4.932 0.036 RESID 53 (H): C 173.140 173.140 173.345 -0.205 RESID 53 (H): CA 53.622 53.622 55.203 -1.581 RESID 53 (H): CB 29.736 29.736 32.994 -3.258 RESID 53 (H): H 9.062 9.062 9.149 -0.087 RESID 54 (L): N 127.637 127.637 126.393 1.244 RESID 54 (L): HA 4.970 4.970 5.215 -0.245 RESID 54 (L): C 173.710 173.710 174.713 -1.003 RESID 54 (L): CA 54.094 54.094 52.547 1.547 RESID 54 (L): CB 42.933 42.933 43.656 -0.723 RESID 54 (L): H 9.400 9.400 8.352 1.048 RESID 55 (V): N 127.777 127.777 124.306 3.471 RESID 55 (V): HA 4.471 4.471 5.318 -0.847 RESID 55 (V): C 176.429 176.429 174.794 1.635 RESID 55 (V): CA 60.351 60.351 59.579 0.772 RESID 55 (V): CB 33.745 33.745 34.051 -0.306 RESID 55 (V): H 9.320 9.320 8.541 0.779 RESID 56 (L): N 126.821 126.821 128.159 -1.338 RESID 56 (L): HA 4.472 4.472 4.848 -0.376 RESID 56 (L): C 175.541 175.541 177.323 -1.782 RESID 56 (L): CA 54.196 54.196 53.738 0.458 RESID 56 (L): CB 39.330 39.330 39.885 -0.555 RESID 56 (L): H 8.955 8.955 8.943 0.012 RESID 57 (V): N 125.958 125.958 125.719 0.239 RESID 57 (V): HA 3.651 3.651 4.217 -0.566 RESID 57 (V): C 175.937 175.937 175.921 0.016 RESID 57 (V): CA 65.134 65.134 64.800 0.334 RESID 57 (V): CB 32.593 32.593 32.489 0.104 RESID 57 (V): H 8.442 8.442 9.262 -0.820 RESID 58 (R): N 115.546 115.546 118.425 -2.879 RESID 58 (R): HA 4.490 4.490 5.063 -0.573 RESID 58 (R): C 173.341 173.341 173.580 -0.239 RESID 58 (R): CA 57.178 57.178 55.191 1.987 RESID 58 (R): CB 33.209 33.209 34.020 -0.811 RESID 58 (R): H 7.449 7.449 7.501 -0.052 RESID 59 (E): N 125.444 125.444 125.410 0.034 RESID 59 (E): HA 4.541 4.541 5.152 -0.611 RESID 59 (E): C 174.245 174.245 174.439 -0.194 RESID 59 (E): CA 54.957 54.957 55.176 -0.219 RESID 59 (E): CB 32.329 32.329 33.126 -0.797 RESID 59 (E): H 8.128 8.128 8.726 -0.598 RESID 60 (D): N 124.104 124.104 126.573 -2.469 RESID 60 (D): HA 5.012 5.012 4.838 0.174 RESID 60 (D): C 174.654 174.654 174.887 -0.233 RESID 60 (D): CA 53.142 53.142 52.944 0.198 RESID 60 (D): CB 44.827 44.827 42.821 2.006 RESID 60 (D): H 8.773 8.773 9.077 -0.304 RESID 61 (N): N 122.730 122.730 122.294 0.436 RESID 61 (N): HA 5.374 5.374 4.946 0.428 RESID 61 (N): CA 52.700 52.700 52.156 0.544 RESID 61 (N): CB 41.045 41.045 38.996 2.049 RESID 61 (N): H 8.577 8.577 8.715 -0.138 RESID 62 (Q): N 120.643 120.643 123.384 -2.741 RESID 62 (Q): HA 5.380 5.380 4.440 0.940 RESID 62 (Q): C 174.863 174.863 174.346 0.517 RESID 62 (Q): H 8.751 8.751 8.566 0.185 RESID 63 (Q): N 122.150 122.150 118.992 3.158 RESID 63 (Q): HA 5.290 5.290 4.492 0.798 RESID 63 (Q): C 174.012 174.012 174.539 -0.527 RESID 63 (Q): CA 54.792 54.792 53.360 1.432 RESID 63 (Q): CB 31.672 31.672 31.986 -0.314 RESID 63 (Q): H 8.645 8.645 8.369 0.276 RESID 64 (R): N 122.735 122.735 120.001 2.734 RESID 64 (R): HA 4.785 4.785 4.231 0.554 RESID 64 (R): C 174.956 174.956 175.877 -0.921 RESID 64 (R): H 8.752 8.752 8.416 0.336 RESID 65 (T): N 119.873 119.873 117.819 2.054 RESID 65 (T): HA 4.380 4.380 4.681 -0.301 RESID 65 (T): C 174.269 174.269 173.505 0.764 RESID 65 (T): CA 62.358 62.358 58.981 3.377 RESID 65 (T): CB 69.224 69.224 70.879 -1.655 RESID 65 (T): H 8.724 8.724 7.978 0.746 RESID 66 (V): N 124.436 124.436 119.521 4.915 RESID 66 (V): HA 3.990 3.990 4.959 -0.969 RESID 66 (V): C 175.264 175.264 175.858 -0.594 RESID 66 (V): CA 61.905 61.905 60.666 1.239 RESID 66 (V): CB 33.196 33.196 32.362 0.834 RESID 66 (V): H 8.432 8.432 8.641 -0.209 RESID 67 (S): N 115.742 115.742 113.066 2.676 RESID 67 (S): HA 4.390 4.390 3.714 0.676 RESID 67 (S): C 173.446 173.446 172.129 1.317 RESID 67 (S): CA 57.238 57.238 60.545 -3.307 RESID 67 (S): CB 63.944 63.944 62.718 1.226 RESID 67 (S): H 7.786 7.786 7.577 0.209 RESID 68 (Y): N 122.316 122.316 111.662 10.654 RESID 68 (Y): HA 4.637 4.637 4.689 -0.052 RESID 68 (Y): C 176.250 176.250 174.650 1.600 RESID 68 (Y): CA 57.300 57.300 57.757 -0.457 RESID 68 (Y): CB 39.203 39.203 38.940 0.263 RESID 68 (Y): H 8.319 8.319 7.649 0.670 RESID 69 (T): N 115.073 115.073 111.663 3.410 RESID 69 (T): HA 4.183 4.183 4.676 -0.493 RESID 69 (T): C 175.237 175.237 174.748 0.489 RESID 69 (T): CA 61.799 61.799 62.798 -0.999 RESID 69 (T): CB 69.556 69.556 69.400 0.156 RESID 69 (T): H 8.396 8.396 9.129 -0.733 RESID 70 (G): N 110.945 110.945 109.678 1.267 RESID 70 (G): C 174.230 174.230 173.956 0.274 RESID 70 (G): CA 45.537 45.537 44.618 0.919 RESID 70 (G): H 8.011 8.011 8.262 -0.251 RESID 71 (S): N 114.877 114.877 114.944 -0.067 RESID 71 (S): HA 4.310 4.310 4.440 -0.130 RESID 71 (S): C 174.328 174.328 174.961 -0.633 RESID 71 (S): CA 57.934 57.934 57.646 0.288 RESID 71 (S): CB 63.469 63.469 64.323 -0.854 RESID 71 (S): H 7.956 7.956 8.080 -0.124 RESID 72 (A): N 124.801 124.801 124.923 -0.122 RESID 72 (A): HA 4.153 4.153 3.816 0.337 RESID 72 (A): C 177.606 177.606 177.279 0.327 RESID 72 (A): CA 52.640 52.640 54.578 -1.938 RESID 72 (A): CB 18.699 18.699 17.407 1.292 RESID 72 (A): H 8.275 8.275 7.492 0.783 RESID 73 (R): N 117.620 117.620 120.102 -2.482 RESID 73 (R): HA 4.171 4.171 4.748 -0.577 RESID 73 (R): C 176.083 176.083 176.824 -0.741 RESID 73 (R): CA 55.869 55.869 54.923 0.946 RESID 73 (R): CB 30.504 30.504 31.493 -0.989 RESID 73 (R): H 7.976 7.976 8.161 -0.185 RESID 74 (G): N 108.468 108.468 109.003 -0.535 RESID 74 (G): C 172.603 172.603 174.412 -1.809 RESID 74 (G): H 7.846 7.846 8.517 -0.671 RESID 75 (A): N 123.096 123.096 122.702 0.394 RESID 75 (A): HA 4.283 4.283 4.588 -0.305 RESID 75 (A): CA 51.829 51.829 51.432 0.397 RESID 75 (A): CB 20.165 20.165 20.152 0.013 RESID 75 (A): H 8.083 8.083 8.033 0.050 RESID 76 (E): N 119.605 119.605 117.631 1.974 RESID 76 (E): HA 4.324 4.324 4.330 -0.006 RESID 76 (E): C 175.019 175.019 176.628 -1.609 RESID 76 (E): H 7.982 7.982 8.374 -0.392 RESID 77 (F): N 121.913 121.913 116.392 5.521 RESID 77 (F): HA 5.114 5.114 5.478 -0.364 RESID 77 (F): C 173.621 173.621 175.598 -1.977 RESID 77 (F): CA 55.713 55.713 56.182 -0.469 RESID 77 (F): CB 42.341 42.341 40.891 1.450 RESID 77 (F): H 8.884 8.884 8.084 0.800 RESID 78 (E): N 121.292 121.292 119.922 1.370 RESID 78 (E): HA 4.945 4.945 4.552 0.393 RESID 78 (E): C 175.562 175.562 174.202 1.360 RESID 78 (E): CA 54.596 54.596 55.954 -1.358 RESID 78 (E): CB 33.447 33.447 34.463 -1.016 RESID 78 (E): H 9.108 9.108 9.084 0.024 RESID 79 (L): N 131.195 131.195 123.412 7.783 RESID 79 (L): HA 5.170 5.170 4.679 0.491 RESID 79 (L): C 175.730 175.730 175.938 -0.208 RESID 79 (L): CA 53.741 53.741 54.167 -0.426 RESID 79 (L): CB 43.627 43.627 44.924 -1.297 RESID 79 (L): H 9.534 9.534 8.420 1.114 RESID 80 (T): N 116.461 116.461 117.120 -0.659 RESID 80 (T): HA 5.072 5.072 4.945 0.127 RESID 80 (T): C 173.854 173.854 172.716 1.138 RESID 80 (T): CA 61.613 61.613 61.141 0.472 RESID 80 (T): CB 71.007 71.007 71.177 -0.169 RESID 80 (T): H 8.533 8.533 8.293 0.240 RESID 81 (N): N 127.035 127.035 123.584 3.451 RESID 81 (N): HA 5.582 5.582 5.789 -0.207 RESID 81 (N): C 173.309 173.309 173.910 -0.601 RESID 81 (N): CA 51.878 51.878 51.542 0.336 RESID 81 (N): CB 42.000 42.000 41.854 0.146 RESID 81 (N): H 8.817 8.817 9.089 -0.272 RESID 82 (T): N 118.340 118.340 121.835 -3.495 RESID 82 (T): HA 5.222 5.222 5.053 0.169 RESID 82 (T): C 174.330 174.330 173.213 1.117 RESID 82 (T): CA 60.911 60.911 61.702 -0.791 RESID 82 (T): CB 71.607 71.607 70.791 0.816 RESID 82 (T): H 8.594 8.594 8.845 -0.251 RESID 83 (I): N 122.912 122.912 128.192 -5.280 RESID 83 (I): HA 4.900 4.900 4.700 0.200 RESID 83 (I): C 174.633 174.633 174.017 0.616 RESID 83 (I): CA 60.624 60.624 59.835 0.789 RESID 83 (I): CB 42.031 42.031 39.273 2.757 RESID 83 (I): H 8.867 8.867 9.227 -0.360 RESID 84 (N): N 126.491 126.491 125.561 0.930 RESID 84 (N): HA 5.207 5.207 4.882 0.325 RESID 84 (N): C 173.972 173.972 173.642 0.330 RESID 84 (N): CA 52.704 52.704 51.595 1.109 RESID 84 (N): CB 40.130 40.130 41.482 -1.352 RESID 84 (N): H 8.782 8.782 8.948 -0.166 RESID 85 (Y): N 120.162 120.162 120.685 -0.523 RESID 85 (Y): HA 5.731 5.731 5.771 -0.041 RESID 85 (Y): C 172.303 172.303 173.296 -0.993 RESID 85 (Y): CA 55.193 55.193 55.300 -0.107 RESID 85 (Y): CB 42.431 42.431 41.754 0.677 RESID 85 (Y): H 8.895 8.895 8.550 0.345 RESID 86 (E): N 118.783 118.783 119.308 -0.525 RESID 86 (E): HA 5.003 5.003 4.898 0.105 RESID 86 (E): C 175.468 175.468 174.575 0.893 RESID 86 (E): CA 53.763 53.763 54.236 -0.473 RESID 86 (E): CB 33.572 33.572 34.808 -1.236 RESID 86 (E): H 9.161 9.161 8.464 0.697 RESID 87 (I): N 119.716 119.716 124.338 -4.622 RESID 87 (I): HA 5.164 5.164 5.335 -0.171 RESID 87 (I): C 174.776 174.776 175.042 -0.266 RESID 87 (I): CA 59.359 59.359 58.084 1.276 RESID 87 (I): CB 37.917 37.917 37.588 0.329 RESID 87 (I): H 8.490 8.490 8.782 -0.292 RESID 88 (V): N 129.762 129.762 128.013 1.749 RESID 88 (V): HA 4.742 4.742 4.750 -0.008 RESID 88 (V): C 176.193 176.193 176.059 0.134 RESID 88 (V): CA 60.898 60.898 61.582 -0.684 RESID 88 (V): CB 35.056 35.056 32.470 2.586 RESID 88 (V): H 9.662 9.662 8.428 1.234 RESID 89 (G): N 114.762 114.762 116.379 -1.617 RESID 89 (G): C 173.163 173.163 173.109 0.054 RESID 89 (G): CA 43.544 43.544 44.194 -0.650 RESID 89 (G): H 8.925 8.925 9.032 -0.107 RESID 90 (A): N 125.419 125.419 122.714 2.705 RESID 90 (A): HA 4.220 4.220 4.498 -0.278 RESID 90 (A): C 178.666 178.666 177.355 1.311 RESID 90 (A): CA 52.315 52.315 50.883 1.432 RESID 90 (A): CB 18.586 18.586 20.941 -2.355 RESID 90 (A): H 8.218 8.218 8.263 -0.045 RESID 91 (N): N 114.731 114.731 117.672 -2.941 RESID 91 (N): HA 4.171 4.171 4.427 -0.256 RESID 91 (N): C 173.716 173.716 174.453 -0.737 RESID 91 (N): CA 54.306 54.306 54.312 -0.006 RESID 91 (N): CB 36.930 36.930 37.014 -0.084 RESID 91 (N): H 8.834 8.834 8.938 -0.104 RESID 92 (D): N 110.149 110.149 113.770 -3.621 RESID 92 (D): HA 3.812 3.812 4.243 -0.431 RESID 92 (D): C 175.028 175.028 175.288 -0.260 RESID 92 (D): CA 55.519 55.519 55.104 0.415 RESID 92 (D): CB 39.173 39.173 40.325 -1.151 RESID 92 (D): H 8.272 8.272 8.546 -0.274 RESID 93 (L): N 119.334 119.334 120.544 -1.210 RESID 93 (L): HA 4.171 4.171 4.654 -0.482 RESID 93 (L): C 175.940 175.940 175.454 0.486 RESID 93 (L): CA 54.728 54.728 55.094 -0.366 RESID 93 (L): CB 42.249 42.249 43.717 -1.468 RESID 93 (L): H 7.043 7.043 7.548 -0.505 RESID 94 (V): N 125.271 125.271 124.682 0.589 RESID 94 (V): HA 3.713 3.713 4.288 -0.575 RESID 94 (V): C 175.993 175.993 175.359 0.634 RESID 94 (V): CA 64.195 64.195 62.974 1.221 RESID 94 (V): CB 31.253 31.253 32.577 -1.324 RESID 94 (V): H 8.502 8.502 8.360 0.142 RESID 95 (L): N 127.142 127.142 129.678 -2.536 RESID 95 (L): HA 4.159 4.159 4.443 -0.284 RESID 95 (L): C 177.361 177.361 176.694 0.667 RESID 95 (L): CA 55.684 55.684 56.191 -0.507 RESID 95 (L): CB 42.454 42.454 43.178 -0.724 RESID 95 (L): H 9.377 9.377 9.213 0.164 RESID 96 (M): N 112.901 112.901 112.944 -0.043 RESID 96 (M): HA 4.532 4.532 4.820 -0.288 RESID 96 (M): C 173.518 173.518 173.886 -0.368 RESID 96 (M): CA 54.981 54.981 54.992 -0.011 RESID 96 (M): CB 36.740 36.740 36.536 0.204 RESID 96 (M): H 7.480 7.480 7.575 -0.095 RESID 97 (S): N 115.785 115.785 116.965 -1.180 RESID 97 (S): HA 4.844 4.844 4.858 -0.014 RESID 97 (S): C 172.748 172.748 173.210 -0.462 RESID 97 (S): CA 56.707 56.707 57.005 -0.298 RESID 97 (S): CB 64.406 64.406 65.410 -1.004 RESID 97 (S): H 8.326 8.326 8.447 -0.121 RESID 98 (N): N 122.291 122.291 120.192 2.099 RESID 98 (N): HA 4.498 4.498 4.797 -0.299 RESID 98 (N): C 172.093 172.093 172.286 -0.193 RESID 98 (N): CA 52.115 52.115 52.281 -0.166 RESID 98 (N): CB 42.543 42.543 41.914 0.629 RESID 98 (N): H 8.071 8.071 8.151 -0.080 RESID 99 (Q): N 117.458 117.458 118.076 -0.618 RESID 99 (Q): HA 5.498 5.498 4.768 0.730 RESID 99 (Q): C 175.264 175.264 174.094 1.170 RESID 99 (Q): CA 54.123 54.123 54.198 -0.075 RESID 99 (Q): CB 32.595 32.595 32.274 0.321 RESID 99 (Q): H 9.254 9.254 8.249 1.005 RESID 100 (V): N 116.230 116.230 115.698 0.532 RESID 100 (V): HA 4.677 4.677 4.597 0.080 RESID 100 (V): C 173.634 173.634 174.333 -0.699 RESID 100 (V): CA 59.652 59.652 60.221 -0.569 RESID 100 (V): CB 34.169 34.169 34.567 -0.398 RESID 100 (V): H 8.727 8.727 8.777 -0.050 RESID 101 (Q): N 122.155 122.155 121.026 1.129 RESID 101 (Q): HA 5.372 5.372 5.487 -0.115 RESID 101 (Q): C 173.897 173.897 174.494 -0.597 RESID 101 (Q): CA 54.764 54.764 54.120 0.644 RESID 101 (Q): CB 34.185 34.185 32.554 1.631 RESID 101 (Q): H 8.600 8.600 8.223 0.377 RESID 102 (V): N 121.390 121.390 119.561 1.829 RESID 102 (V): HA 4.478 4.478 4.421 0.057 RESID 102 (V): C 172.571 172.571 173.805 -1.234 RESID 102 (V): CA 60.239 60.239 61.389 -1.150 RESID 102 (V): CB 35.081 35.081 36.657 -1.575 RESID 102 (V): H 8.599 8.599 8.714 -0.115 RESID 103 (Q): N 124.059 124.059 125.080 -1.021 RESID 103 (Q): HA 5.609 5.609 4.960 0.649 RESID 103 (Q): C 174.976 174.976 175.022 -0.046 RESID 103 (Q): CA 54.219 54.219 54.499 -0.280 RESID 103 (Q): CB 33.577 33.577 30.298 3.279 RESID 103 (Q): H 8.321 8.321 8.586 -0.265 RESID 104 (K): N 123.508 123.508 125.975 -2.467 RESID 104 (K): HA 4.657 4.657 4.730 -0.073 RESID 104 (K): C 174.236 174.236 174.815 -0.579 RESID 104 (K): CA 54.326 54.326 54.948 -0.622 RESID 104 (K): CB 37.702 37.702 34.699 3.003 RESID 104 (K): H 8.919 8.919 8.703 0.216 RESID 105 (V): N 121.315 121.315 122.881 -1.566 RESID 105 (V): HA 5.112 5.112 4.151 0.961 RESID 105 (V): C 175.505 175.505 174.951 0.554 RESID 105 (V): CA 60.630 60.630 61.674 -1.044 RESID 105 (V): CB 33.812 33.812 33.562 0.250 RESID 105 (V): H 8.260 8.260 8.608 -0.348 RESID 106 (Y): N 126.079 126.079 126.561 -0.482 RESID 106 (Y): HA 4.810 4.810 4.692 0.118 RESID 106 (Y): C 172.305 172.305 175.375 -3.070 RESID 106 (Y): CA 56.004 56.004 55.941 0.063 RESID 106 (Y): CB 41.395 41.395 39.646 1.749 RESID 106 (Y): H 9.063 9.063 8.517 0.546 RESID 107 (V): N 122.345 122.345 123.113 -0.768 RESID 107 (V): HA 4.317 4.317 4.082 0.235 RESID 107 (V): H 8.061 8.061 8.591 -0.530 RESID 108 (H): N 126.177 126.177 125.478 0.699 RESID 108 (H): HA 4.519 4.519 5.218 -0.699 RESID 108 (H): C 173.558 173.558 173.751 -0.193 RESID 108 (H): CA 55.670 55.670 53.372 2.298 RESID 108 (H): CB 31.110 31.110 31.824 -0.714 RESID 108 (H): H 8.704 8.704 7.810 0.894 RESID 109 (D): N 126.532 126.532 123.720 2.812 RESID 109 (D): HA 4.477 4.477 4.774 -0.297 RESID 109 (D): C 176.580 176.580 175.649 0.931 RESID 109 (D): CA 52.732 52.732 53.040 -0.308 RESID 109 (D): CB 41.649 41.649 43.641 -1.992 RESID 109 (D): H 8.189 8.189 8.276 -0.087 RESID 110 (E): N 123.526 123.526 124.452 -0.926 RESID 110 (E): HA 3.909 3.909 4.196 -0.287 RESID 110 (E): C 176.637 176.637 178.182 -1.545 RESID 110 (E): CA 57.604 57.604 58.688 -1.084 RESID 110 (E): CB 29.328 29.328 30.125 -0.797 RESID 110 (E): H 8.583 8.583 8.937 -0.354 RESID 111 (N): N 116.052 116.052 117.661 -1.609 RESID 111 (N): HA 4.560 4.560 4.639 -0.079 RESID 111 (N): C 174.960 174.960 176.383 -1.423 RESID 111 (N): CA 53.556 53.556 54.657 -1.101 RESID 111 (N): CB 38.658 38.658 38.942 -0.284 RESID 111 (N): H 8.381 8.381 8.449 -0.068 RESID 112 (N): N 118.383 118.383 118.803 -0.420 RESID 112 (N): HA 4.599 4.599 4.947 -0.348 RESID 112 (N): C 175.021 175.021 175.235 -0.214 RESID 112 (N): CA 52.453 52.453 52.708 -0.255 RESID 112 (N): CB 38.144 38.144 38.436 -0.292 RESID 112 (N): H 7.698 7.698 8.733 -1.035 RESID 113 (L): N 123.168 123.168 121.660 1.508 RESID 113 (L): HA 4.059 4.059 4.226 -0.167 RESID 113 (L): C 178.231 178.231 178.279 -0.048 RESID 113 (L): CA 56.547 56.547 57.857 -1.310 RESID 113 (L): CB 41.602 41.602 42.270 -0.668 RESID 113 (L): H 8.318 8.318 7.475 0.843 RESID 114 (I): N 118.587 118.587 117.547 1.040 RESID 114 (I): HA 3.987 3.987 3.971 0.016 RESID 114 (I): C 177.277 177.277 177.946 -0.669 RESID 114 (I): CA 61.888 61.888 64.020 -2.132 RESID 114 (I): CB 38.014 38.014 37.442 0.572 RESID 114 (I): H 7.903 7.903 8.038 -0.135 RESID 115 (G): N 110.527 110.527 107.645 2.882 RESID 115 (G): C 175.309 175.309 176.460 -1.151 RESID 115 (G): CA 45.748 45.748 47.030 -1.282 RESID 115 (G): H 8.091 8.091 8.072 0.019 RESID 116 (S): N 116.817 116.817 116.298 0.519 RESID 116 (S): HA 4.274 4.274 4.194 0.080 RESID 116 (S): C 175.338 175.338 176.233 -0.895 RESID 116 (S): CA 60.457 60.457 61.534 -1.077 RESID 116 (S): CB 63.087 63.087 62.948 0.139 RESID 116 (S): H 8.274 8.274 8.583 -0.309 RESID 117 (D): N 121.707 121.707 120.982 0.725 RESID 117 (D): HA 4.353 4.353 4.438 -0.085 RESID 117 (D): C 178.565 178.565 179.250 -0.685 RESID 117 (D): CA 56.480 56.480 57.039 -0.559 RESID 117 (D): CB 40.113 40.113 40.893 -0.780 RESID 117 (D): H 8.478 8.478 7.753 0.725 RESID 118 (Q): N 120.557 120.557 117.431 3.126 RESID 118 (Q): HA 4.009 4.009 4.118 -0.109 RESID 118 (Q): C 176.125 176.125 178.026 -1.901 RESID 118 (Q): CA 58.435 58.435 58.186 0.249 RESID 118 (Q): CB 28.016 28.016 28.317 -0.301 RESID 118 (Q): H 8.000 8.000 7.854 0.146 RESID 119 (E): N 121.093 121.093 118.531 2.562 RESID 119 (E): HA 3.887 3.887 4.249 -0.362 RESID 119 (E): C 178.526 178.526 178.323 0.203 RESID 119 (E): CA 59.168 59.168 57.841 1.327 RESID 119 (E): CB 29.598 29.598 29.496 0.102 RESID 119 (E): H 8.154 8.154 7.700 0.454 RESID 120 (A): N 121.017 121.017 122.515 -1.498 RESID 120 (A): HA 3.588 3.588 3.822 -0.234 RESID 120 (A): C 179.194 179.194 178.701 0.493 RESID 120 (A): CA 54.712 54.712 55.206 -0.493 RESID 120 (A): CB 17.532 17.532 18.291 -0.759 RESID 120 (A): H 8.022 8.022 7.832 0.190 RESID 121 (A): N 119.511 119.511 119.966 -0.455 RESID 121 (A): HA 3.849 3.849 3.977 -0.128 RESID 121 (A): C 176.545 176.545 179.726 -3.181 RESID 121 (A): CA 54.999 54.999 54.678 0.321 RESID 121 (A): CB 17.817 17.817 18.221 -0.404 RESID 121 (A): H 7.716 7.716 8.141 -0.425 RESID 122 (Q): N 119.148 119.148 118.486 0.662 RESID 122 (Q): HA 3.973 3.973 4.056 -0.083 RESID 122 (Q): CA 58.553 58.553 58.770 -0.217 RESID 122 (Q): CB 27.701 27.701 28.679 -0.978 RESID 122 (Q): H 7.938 7.938 8.106 -0.168 RESID 123 (L): N 121.146 121.146 120.534 0.612 RESID 123 (L): HA 3.956 3.956 3.897 0.059 RESID 123 (L): C 179.344 179.344 178.751 0.593 RESID 123 (L): CA 57.763 57.763 57.601 0.162 RESID 123 (L): CB 41.695 41.695 40.827 0.868 RESID 123 (L): H 7.900 7.900 7.313 0.587 RESID 124 (R): N 117.698 117.698 120.269 -2.571 RESID 124 (R): HA 3.876 3.876 4.237 -0.361 RESID 124 (R): C 179.699 179.699 179.002 0.697 RESID 124 (R): CA 59.587 59.587 58.647 0.940 RESID 124 (R): CB 29.571 29.571 29.660 -0.089 RESID 124 (R): H 8.194 8.194 8.416 -0.222 RESID 125 (S): N 115.296 115.296 115.143 0.153 RESID 125 (S): HA 4.055 4.055 4.197 -0.142 RESID 125 (S): C 179.710 179.710 176.995 2.715 RESID 125 (S): CA 59.360 59.360 61.958 -2.598 RESID 125 (S): CB 62.382 62.382 62.979 -0.597 RESID 125 (S): H 7.784 7.784 8.304 -0.520 RESID 126 (E): N 123.239 123.239 122.560 0.679 RESID 126 (E): HA 3.890 3.890 4.047 -0.157 RESID 126 (E): H 7.961 7.961 7.922 0.039 RESID 127 (M): N 118.440 118.440 117.753 0.687 RESID 127 (M): HA 3.891 3.891 4.127 -0.236 RESID 127 (M): H 8.409 8.409 8.336 0.073 RESID 129 (R): N 118.026 118.026 117.808 0.218 RESID 129 (R): HA 3.848 3.848 4.117 -0.269 RESID 129 (R): H 7.579 7.579 8.152 -0.573 RESID 130 (D): N 120.072 120.072 120.439 -0.367 RESID 130 (D): HA 4.262 4.262 4.462 -0.200 RESID 130 (D): CA 57.362 57.362 57.134 0.228 RESID 130 (D): CB 41.111 41.111 41.141 -0.030 RESID 130 (D): H 7.946 7.946 7.722 0.224 RESID 131 (L): N 120.408 120.408 119.403 1.005 RESID 131 (L): HA 3.839 3.839 4.056 -0.216 RESID 131 (L): H 8.212 8.212 7.630 0.582 RESID 132 (I): N 118.499 118.499 117.547 0.952 RESID 132 (I): HA 3.440 3.440 3.638 -0.198 RESID 132 (I): CA 64.309 64.309 64.621 -0.312 RESID 132 (I): CB 36.324 36.324 36.603 -0.279 RESID 132 (I): H 8.183 8.183 7.842 0.341 RESID 133 (Q): N 121.151 121.151 119.058 2.093 RESID 133 (Q): HA 3.900 3.900 4.026 -0.126 RESID 133 (Q): CA 59.285 59.285 59.117 0.168 RESID 133 (Q): CB 27.720 27.720 28.537 -0.817 RESID 133 (Q): H 8.224 8.224 7.784 0.440 RESID 134 (Q): N 118.656 118.656 118.310 0.346 RESID 134 (Q): HA 3.898 3.898 4.123 -0.225 RESID 134 (Q): CA 59.616 59.616 57.744 1.872 RESID 134 (Q): CB 29.344 29.344 28.600 0.744 RESID 134 (Q): H 8.377 8.377 8.104 0.273 RESID 135 (L): N 120.442 120.442 121.992 -1.550 RESID 135 (L): HA 3.623 3.623 4.011 -0.388 RESID 135 (L): C 178.231 178.231 178.923 -0.692 RESID 135 (L): CA 58.204 58.204 57.918 0.286 RESID 135 (L): CB 41.891 41.891 41.934 -0.042 RESID 135 (L): H 8.327 8.327 8.797 -0.470 RESID 136 (S): N 113.641 113.641 115.930 -2.289 RESID 136 (S): HA 3.840 3.840 3.992 -0.152 RESID 136 (S): CA 62.681 62.681 61.793 0.888 RESID 136 (S): CB 62.853 62.853 62.406 0.447 RESID 136 (S): H 8.411 8.411 8.289 0.122 RESID 137 (M): N 118.314 118.314 120.279 -1.965 RESID 137 (M): HA 3.962 3.962 4.155 -0.193 RESID 137 (M): C 179.626 179.626 178.421 1.205 RESID 137 (M): CA 58.585 58.585 58.639 -0.054 RESID 137 (M): CB 32.167 32.167 32.152 0.015 RESID 137 (M): H 8.069 8.069 7.457 0.612 RESID 138 (R): N 118.991 118.991 118.878 0.113 RESID 138 (R): HA 3.946 3.946 4.153 -0.207 RESID 138 (R): C 179.878 179.878 178.034 1.844 RESID 138 (R): CA 58.280 58.280 58.621 -0.341 RESID 138 (R): CB 28.946 28.946 29.499 -0.553 RESID 138 (R): H 7.798 7.798 7.767 0.031 RESID 139 (L): N 118.356 118.356 119.925 -1.569 RESID 139 (L): HA 3.910 3.910 3.953 -0.043 RESID 139 (L): C 178.953 178.953 179.068 -0.115 RESID 139 (L): CA 56.982 56.982 57.736 -0.754 RESID 139 (L): CB 41.620 41.620 41.309 0.311 RESID 139 (L): H 7.844 7.844 7.653 0.191 RESID 140 (Q): N 118.057 118.057 119.157 -1.100 RESID 140 (Q): HA 3.336 3.336 4.030 -0.694 RESID 140 (Q): C 175.613 175.613 176.690 -1.077 RESID 140 (Q): CA 58.180 58.180 58.424 -0.244 RESID 140 (Q): CB 28.471 28.471 28.707 -0.236 RESID 140 (Q): H 7.957 7.957 7.796 0.161 RESID 141 (A): N 116.954 116.954 121.024 -4.070 RESID 141 (A): HA 4.142 4.142 4.551 -0.409 RESID 141 (A): C 177.784 177.784 176.833 0.951 RESID 141 (A): CA 51.959 51.959 51.152 0.807 RESID 141 (A): CB 19.007 19.007 19.412 -0.405 RESID 141 (A): H 6.866 6.866 7.460 -0.594 RESID 142 (L): N 117.770 117.770 121.662 -3.892 RESID 142 (L): HA 4.513 4.513 4.550 -0.037 RESID 142 (L): C 176.673 176.673 175.600 1.073 RESID 142 (L): CA 54.505 54.505 54.198 0.307 RESID 142 (L): CB 43.211 43.211 43.913 -0.702 RESID 142 (L): H 6.987 6.987 7.255 -0.268 RESID 143 (T): N 109.535 109.535 114.742 -5.207 RESID 143 (T): HA 4.781 4.781 4.815 -0.034 RESID 143 (T): C 173.488 173.488 173.715 -0.227 RESID 143 (T): CA 57.731 57.731 58.246 -0.515 RESID 143 (T): CB 69.561 69.561 69.958 -0.397 RESID 143 (T): H 7.460 7.460 8.022 -0.562 RESID 144 (P): HA 3.980 3.980 4.064 -0.084 RESID 144 (P): CA 65.546 65.546 65.404 0.142 RESID 144 (P): CB 31.597 31.597 31.529 0.068 RESID 145 (A): N 117.211 117.211 120.002 -2.791 RESID 145 (A): HA 4.056 4.056 3.972 0.084 RESID 145 (A): CA 55.023 55.023 55.343 -0.320 RESID 145 (A): CB 18.087 18.087 18.273 -0.186 RESID 145 (A): H 7.993 7.993 8.478 -0.485 RESID 146 (Q): N 118.478 118.478 118.174 0.304 RESID 146 (Q): HA 3.963 3.963 3.971 -0.008 RESID 146 (Q): C 179.928 179.928 178.557 1.371 RESID 146 (Q): CA 58.349 58.349 58.829 -0.480 RESID 146 (Q): CB 28.591 28.591 28.617 -0.026 RESID 146 (Q): H 7.718 7.718 7.822 -0.104 RESID 147 (L): N 121.575 121.575 120.068 1.507 RESID 147 (L): HA 3.808 3.808 3.892 -0.084 RESID 147 (L): C 178.060 178.060 178.587 -0.527 RESID 147 (L): CA 57.753 57.753 58.042 -0.289 RESID 147 (L): CB 40.179 40.179 41.227 -1.048 RESID 147 (L): H 7.731 7.731 7.456 0.275 RESID 148 (D): N 120.271 120.271 120.883 -0.612 RESID 148 (D): HA 4.438 4.438 4.358 0.080 RESID 148 (D): C 179.343 179.343 178.501 0.842 RESID 148 (D): CA 57.107 57.107 58.019 -0.912 RESID 148 (D): CB 40.248 40.248 41.291 -1.042 RESID 148 (D): H 8.679 8.679 8.534 0.145 RESID 149 (E): N 120.247 120.247 119.006 1.241 RESID 149 (E): HA 4.112 4.112 4.114 -0.002 RESID 149 (E): C 178.408 178.408 178.780 -0.372 RESID 149 (E): CA 58.770 58.770 58.954 -0.184 RESID 149 (E): CB 28.795 28.795 29.219 -0.424 RESID 149 (E): H 7.736 7.736 8.317 -0.581 RESID 150 (A): N 121.954 121.954 122.875 -0.921 RESID 150 (A): HA 4.140 4.140 3.947 0.193 RESID 150 (A): C 180.839 180.839 179.544 1.295 RESID 150 (A): CA 54.787 54.787 55.416 -0.629 RESID 150 (A): CB 17.769 17.769 18.337 -0.568 RESID 150 (A): H 7.992 7.992 8.192 -0.200 RESID 151 (Q): N 121.355 121.355 119.175 2.180 RESID 151 (Q): HA 3.823 3.823 3.935 -0.112 RESID 151 (Q): C 177.510 177.510 178.219 -0.709 RESID 151 (Q): CA 59.430 59.430 59.067 0.363 RESID 151 (Q): CB 27.940 27.940 28.754 -0.814 RESID 151 (Q): H 8.782 8.782 8.284 0.498 RESID 152 (R): N 119.576 119.576 119.276 0.300 RESID 152 (R): HA 4.020 4.020 3.959 0.061 RESID 152 (R): C 180.673 180.673 178.958 1.715 RESID 152 (R): CA 59.722 59.722 59.777 -0.055 RESID 152 (R): CB 30.129 30.129 30.280 -0.151 RESID 152 (R): H 8.014 8.014 8.268 -0.254 RESID 153 (Q): N 118.474 118.474 118.029 0.445 RESID 153 (Q): HA 4.013 4.013 4.129 -0.116 RESID 153 (Q): C 178.810 178.810 178.220 0.590 RESID 153 (Q): CA 58.647 58.647 58.524 0.123 RESID 153 (Q): CB 27.841 27.841 28.201 -0.360 RESID 153 (Q): H 8.281 8.281 8.499 -0.218 RESID 154 (A): N 123.366 123.366 123.533 -0.167 RESID 154 (A): HA 4.148 4.148 4.057 0.091 RESID 154 (A): C 181.219 181.219 179.761 1.458 RESID 154 (A): CA 54.938 54.938 54.947 -0.009 RESID 154 (A): CB 18.474 18.474 18.100 0.374 RESID 154 (A): H 8.379 8.379 7.829 0.550 RESID 155 (E): N 119.814 119.814 119.097 0.717 RESID 155 (E): HA 3.852 3.852 3.961 -0.109 RESID 155 (E): C 181.624 181.624 179.028 2.596 RESID 155 (E): CA 59.224 59.224 59.250 -0.026 RESID 155 (E): CB 29.183 29.183 29.629 -0.446 RESID 155 (E): H 8.593 8.593 8.656 -0.063 RESID 156 (A): N 121.979 121.979 122.263 -0.284 RESID 156 (A): HA 4.066 4.066 4.079 -0.013 RESID 156 (A): C 180.926 180.926 179.746 1.180 RESID 156 (A): CA 54.703 54.703 55.286 -0.583 RESID 156 (A): CB 17.610 17.610 18.276 -0.665 RESID 156 (A): H 7.786 7.786 8.235 -0.449 RESID 157 (K): N 119.944 119.944 117.985 1.959 RESID 157 (K): HA 4.010 4.010 4.139 -0.129 RESID 157 (K): C 178.564 178.564 178.543 0.021 RESID 157 (K): CA 58.684 58.684 57.782 0.902 RESID 157 (K): CB 31.471 31.471 32.179 -0.708 RESID 157 (K): H 7.907 7.907 7.524 0.383 RESID 158 (A): N 121.041 121.041 122.643 -1.602 RESID 158 (A): HA 4.091 4.091 4.063 0.028 RESID 158 (A): CA 54.712 54.712 55.486 -0.773 RESID 158 (A): CB 17.795 17.795 18.130 -0.335 RESID 158 (A): H 7.849 7.849 8.321 -0.472 RESID 159 (K): N 118.733 118.733 118.892 -0.159 RESID 159 (K): HA 4.006 4.006 4.107 -0.101 RESID 159 (K): CA 58.720 58.720 58.849 -0.129 RESID 159 (K): CB 32.568 32.568 32.469 0.099 RESID 159 (K): H 7.886 7.886 7.794 0.092 RESID 160 (A): N 121.395 121.395 122.439 -1.044 RESID 160 (A): HA 4.103 4.103 4.078 0.025 RESID 160 (A): CA 54.342 54.342 55.193 -0.851 RESID 160 (A): CB 17.929 17.929 18.041 -0.112 RESID 160 (A): H 7.723 7.723 7.657 0.066 RESID 161 (E): N 118.001 118.001 117.100 0.901 RESID 161 (E): HA 3.996 3.996 4.072 -0.076 RESID 161 (E): CA 58.087 58.087 58.831 -0.744 RESID 161 (E): CB 29.453 29.453 29.137 0.316 RESID 161 (E): H 8.066 8.066 8.422 -0.356 RESID 162 (A): N 121.483 121.483 121.472 0.011 RESID 162 (A): HA 4.103 4.103 4.249 -0.146 RESID 162 (A): C 180.513 180.513 180.092 0.421 RESID 162 (A): CA 53.743 53.743 54.436 -0.693 RESID 162 (A): CB 18.250 18.250 18.926 -0.676 RESID 162 (A): H 7.719 7.719 7.514 0.205 RESID 163 (E): N 117.589 117.589 119.171 -1.582 RESID 163 (E): HA 4.027 4.027 4.065 -0.038 RESID 163 (E): C 174.054 174.054 178.262 -4.208 RESID 163 (E): CA 57.185 57.185 58.617 -1.432 RESID 163 (E): CB 29.586 29.586 29.272 0.314 RESID 163 (E): H 7.889 7.889 8.228 -0.339 RESID 164 (A): N 121.791 121.791 120.550 1.241 RESID 164 (A): HA 4.162 4.162 4.153 0.009 RESID 164 (A): C 176.384 176.384 177.838 -1.454 RESID 164 (A): CA 52.656 52.656 53.628 -0.972 RESID 164 (A): CB 18.655 18.655 19.379 -0.724 RESID 164 (A): H 7.586 7.586 7.662 -0.076 RESID 165 (L): N 119.834 119.834 119.414 0.420 RESID 165 (L): HA 4.221 4.221 4.463 -0.242 RESID 165 (L): C 179.010 179.010 176.019 2.991 RESID 165 (L): CA 54.951 54.951 54.199 0.752 RESID 165 (L): CB 41.906 41.906 42.948 -1.042 RESID 165 (L): H 7.675 7.675 7.356 0.319 N HA C CA CB H RESID 3 (S): -1.263 -0.170 ----- -1.027 -0.191 -0.430 RESID 4 (G): -1.538 ----- -0.062 -0.042 ----- -0.092 RESID 5 (F): 2.608 -0.626 0.813 1.858 -0.872 0.472 RESID 6 (Q): 2.210 -0.628 0.748 0.205 -2.224 -0.561 RESID 7 (L): 0.468 -0.760 0.217 0.820 -0.723 -0.279 RESID 8 (R): 0.454 -0.808 1.661 0.445 -2.052 -0.643 RESID 9 (G): 1.243 ----- 0.554 -0.303 ----- -0.274 RESID 10 (L): -2.429 -0.492 1.809 -0.073 -1.620 0.010 RESID 11 (G): -4.038 ----- 0.561 0.107 ----- -0.261 RESID 12 (D): -0.339 -0.337 1.280 -0.069 -1.356 0.502 RESID 13 (A): -3.511 -0.336 1.537 -0.141 -2.003 -0.080 RESID 14 (Q): -1.862 -0.452 1.773 0.182 -0.207 0.157 RESID 15 (F): -1.252 -0.343 -0.375 0.770 -0.756 -0.098 RESID 16 (A): 0.610 0.045 1.309 -0.525 0.433 -0.418 RESID 17 (L): 0.473 -0.260 -1.383 -0.257 -1.367 -0.357 RESID 18 (K): 0.208 -0.231 1.515 -0.366 -0.535 -0.125 RESID 19 (E): -1.319 -0.102 -0.578 -0.491 0.041 -0.119 RESID 20 (I): -3.514 -0.416 -2.100 -0.014 -0.856 0.223 RESID 21 (D): -2.899 -0.298 0.739 0.022 -0.979 -0.598 RESID 22 (V): -1.684 0.672 -1.037 -1.329 1.935 -0.926 RESID 23 (S): -2.598 -0.375 1.240 -0.459 -1.085 -0.279 RESID 24 (A): ----- -0.179 ----- 0.296 1.552 -0.182 RESID 25 (R): -2.860 -0.377 ----- ----- ----- -0.807 RESID 27 (A): ----- -0.211 ----- 0.209 -0.325 0.112 RESID 28 (Y): -1.042 -0.156 ----- -0.923 -2.961 0.321 RESID 29 (G): 11.638 ----- ----- -6.107 ----- -0.771 RESID 30 (P): ----- -0.096 ----- -0.850 -0.154 ----- RESID 31 (T): 4.081 -0.538 ----- 1.787 -1.408 -0.746 RESID 32 (V): ----- -1.020 ----- 2.703 -1.998 ----- RESID 33 (R): -2.194 ----- ----- ----- ----- -1.042 RESID 35 (L): 0.209 -0.041 ----- -0.671 -0.097 0.358 RESID 36 (K): -0.361 -0.225 -1.092 1.181 -0.051 0.794 RESID 37 (E): -1.644 -0.131 -0.196 -0.094 0.381 -0.208 RESID 38 (T): -2.123 -0.131 0.258 -0.082 0.022 -0.446 RESID 39 (L): 1.366 -0.214 1.129 0.056 -0.874 -0.475 RESID 40 (E): 0.428 -0.017 -1.804 ----- ----- 0.259 RESID 41 (N): 0.847 -0.237 0.547 0.404 -0.433 0.065 RESID 42 (S): 0.093 -0.115 -0.986 0.454 0.456 0.059 RESID 43 (G): -1.986 ----- -0.031 -0.376 ----- -0.027 RESID 44 (V): 1.985 -0.643 0.035 0.237 -1.397 -0.132 RESID 45 (K): -0.514 -0.351 0.753 0.237 -1.422 -0.270 RESID 46 (V): 3.560 0.009 1.058 -0.147 -2.887 -0.048 RESID 47 (T): 0.603 -0.029 -1.286 -1.180 -2.118 -0.148 RESID 48 (S): 3.665 -0.453 ----- -0.299 -0.728 -0.048 RESID 49 (N): -1.941 -0.093 ----- -0.242 -0.651 -0.057 RESID 50 (A): 1.354 -0.194 -0.820 -0.194 -0.589 -0.590 RESID 51 (P): ----- -0.165 ----- -0.290 -0.855 ----- RESID 52 (Y): -4.171 -0.068 -0.448 -0.448 -0.459 -1.022 RESID 53 (H): -1.964 0.036 -0.205 -1.581 -3.258 -0.087 RESID 54 (L): 1.244 -0.245 -1.003 1.547 -0.723 1.048 RESID 55 (V): 3.471 -0.847 1.635 0.772 -0.306 0.779 RESID 56 (L): -1.338 -0.376 -1.782 0.458 -0.555 0.012 RESID 57 (V): 0.239 -0.566 0.016 0.334 0.104 -0.820 RESID 58 (R): -2.879 -0.573 -0.239 1.987 -0.811 -0.052 RESID 59 (E): 0.034 -0.611 -0.194 -0.219 -0.797 -0.598 RESID 60 (D): -2.469 0.174 -0.233 0.198 2.006 -0.304 RESID 61 (N): 0.436 0.428 ----- 0.544 2.049 -0.138 RESID 62 (Q): -2.741 0.940 0.517 ----- ----- 0.185 RESID 63 (Q): 3.158 0.798 -0.527 1.432 -0.314 0.276 RESID 64 (R): 2.734 0.554 -0.921 ----- ----- 0.336 RESID 65 (T): 2.054 -0.301 0.764 3.377 -1.655 0.746 RESID 66 (V): 4.915 -0.969 -0.594 1.239 0.834 -0.209 RESID 67 (S): 2.676 0.676 1.317 -3.307 1.226 0.209 RESID 68 (Y): 10.654 -0.052 1.600 -0.457 0.263 0.670 RESID 69 (T): 3.410 -0.493 0.489 -0.999 0.156 -0.733 RESID 70 (G): 1.267 ----- 0.274 0.919 ----- -0.251 RESID 71 (S): -0.067 -0.130 -0.633 0.288 -0.854 -0.124 RESID 72 (A): -0.122 0.337 0.327 -1.938 1.292 0.783 RESID 73 (R): -2.482 -0.577 -0.741 0.946 -0.989 -0.185 RESID 74 (G): -0.535 ----- -1.809 ----- ----- -0.671 RESID 75 (A): 0.394 -0.305 ----- 0.397 0.013 0.050 RESID 76 (E): 1.974 -0.006 -1.609 ----- ----- -0.392 RESID 77 (F): 5.521 -0.364 -1.977 -0.469 1.450 0.800 RESID 78 (E): 1.370 0.393 1.360 -1.358 -1.016 0.024 RESID 79 (L): 7.783 0.491 -0.208 -0.426 -1.297 1.114 RESID 80 (T): -0.659 0.127 1.138 0.472 -0.169 0.240 RESID 81 (N): 3.451 -0.207 -0.601 0.336 0.146 -0.272 RESID 82 (T): -3.495 0.169 1.117 -0.791 0.816 -0.251 RESID 83 (I): -5.280 0.200 0.616 0.789 2.757 -0.360 RESID 84 (N): 0.930 0.325 0.330 1.109 -1.352 -0.166 RESID 85 (Y): -0.523 -0.041 -0.993 -0.107 0.677 0.345 RESID 86 (E): -0.525 0.105 0.893 -0.473 -1.236 0.697 RESID 87 (I): -4.622 -0.171 -0.266 1.276 0.329 -0.292 RESID 88 (V): 1.749 -0.008 0.134 -0.684 2.586 1.234 RESID 89 (G): -1.617 ----- 0.054 -0.650 ----- -0.107 RESID 90 (A): 2.705 -0.278 1.311 1.432 -2.355 -0.045 RESID 91 (N): -2.941 -0.256 -0.737 -0.006 -0.084 -0.104 RESID 92 (D): -3.621 -0.431 -0.260 0.415 -1.151 -0.274 RESID 93 (L): -1.210 -0.482 0.486 -0.366 -1.468 -0.505 RESID 94 (V): 0.589 -0.575 0.634 1.221 -1.324 0.142 RESID 95 (L): -2.536 -0.284 0.667 -0.507 -0.724 0.164 RESID 96 (M): -0.043 -0.288 -0.368 -0.011 0.204 -0.095 RESID 97 (S): -1.180 -0.014 -0.462 -0.298 -1.004 -0.121 RESID 98 (N): 2.099 -0.299 -0.193 -0.166 0.629 -0.080 RESID 99 (Q): -0.618 0.730 1.170 -0.075 0.321 1.005 RESID 100 (V): 0.532 0.080 -0.699 -0.569 -0.398 -0.050 RESID 101 (Q): 1.129 -0.115 -0.597 0.644 1.631 0.377 RESID 102 (V): 1.829 0.057 -1.234 -1.150 -1.575 -0.115 RESID 103 (Q): -1.021 0.649 -0.046 -0.280 3.279 -0.265 RESID 104 (K): -2.467 -0.073 -0.579 -0.622 3.003 0.216 RESID 105 (V): -1.566 0.961 0.554 -1.044 0.250 -0.348 RESID 106 (Y): -0.482 0.118 -3.070 0.063 1.749 0.546 RESID 107 (V): -0.768 0.235 ----- ----- ----- -0.530 RESID 108 (H): 0.699 -0.699 -0.193 2.298 -0.714 0.894 RESID 109 (D): 2.812 -0.297 0.931 -0.308 -1.992 -0.087 RESID 110 (E): -0.926 -0.287 -1.545 -1.084 -0.797 -0.354 RESID 111 (N): -1.609 -0.079 -1.423 -1.101 -0.284 -0.068 RESID 112 (N): -0.420 -0.348 -0.214 -0.255 -0.292 -1.035 RESID 113 (L): 1.508 -0.167 -0.048 -1.310 -0.668 0.843 RESID 114 (I): 1.040 0.016 -0.669 -2.132 0.572 -0.135 RESID 115 (G): 2.882 ----- -1.151 -1.282 ----- 0.019 RESID 116 (S): 0.519 0.080 -0.895 -1.077 0.139 -0.309 RESID 117 (D): 0.725 -0.085 -0.685 -0.559 -0.780 0.725 RESID 118 (Q): 3.126 -0.109 -1.901 0.249 -0.301 0.146 RESID 119 (E): 2.562 -0.362 0.203 1.327 0.102 0.454 RESID 120 (A): -1.498 -0.234 0.493 -0.493 -0.759 0.190 RESID 121 (A): -0.455 -0.128 -3.181 0.321 -0.404 -0.425 RESID 122 (Q): 0.662 -0.083 ----- -0.217 -0.978 -0.168 RESID 123 (L): 0.612 0.059 0.593 0.162 0.868 0.587 RESID 124 (R): -2.571 -0.361 0.697 0.940 -0.089 -0.222 RESID 125 (S): 0.153 -0.142 2.715 -2.598 -0.597 -0.520 RESID 126 (E): 0.679 -0.157 ----- ----- ----- 0.039 RESID 127 (M): 0.687 -0.236 ----- ----- ----- 0.073 RESID 129 (R): 0.218 -0.269 ----- ----- ----- -0.573 RESID 130 (D): -0.367 -0.200 ----- 0.228 -0.030 0.224 RESID 131 (L): 1.005 -0.216 ----- ----- ----- 0.582 RESID 132 (I): 0.952 -0.198 ----- -0.312 -0.279 0.341 RESID 133 (Q): 2.093 -0.126 ----- 0.168 -0.817 0.440 RESID 134 (Q): 0.346 -0.225 ----- 1.872 0.744 0.273 RESID 135 (L): -1.550 -0.388 -0.692 0.286 -0.042 -0.470 RESID 136 (S): -2.289 -0.152 ----- 0.888 0.447 0.122 RESID 137 (M): -1.965 -0.193 1.205 -0.054 0.015 0.612 RESID 138 (R): 0.113 -0.207 1.844 -0.341 -0.553 0.031 RESID 139 (L): -1.569 -0.043 -0.115 -0.754 0.311 0.191 RESID 140 (Q): -1.100 -0.694 -1.077 -0.244 -0.236 0.161 RESID 141 (A): -4.070 -0.409 0.951 0.807 -0.405 -0.594 RESID 142 (L): -3.892 -0.037 1.073 0.307 -0.702 -0.268 RESID 143 (T): -5.207 -0.034 -0.227 -0.515 -0.397 -0.562 RESID 144 (P): ----- -0.084 ----- 0.142 0.068 ----- RESID 145 (A): -2.791 0.084 ----- -0.320 -0.186 -0.485 RESID 146 (Q): 0.304 -0.008 1.371 -0.480 -0.026 -0.104 RESID 147 (L): 1.507 -0.084 -0.527 -0.289 -1.048 0.275 RESID 148 (D): -0.612 0.080 0.842 -0.912 -1.042 0.145 RESID 149 (E): 1.241 -0.002 -0.372 -0.184 -0.424 -0.581 RESID 150 (A): -0.921 0.193 1.295 -0.629 -0.568 -0.200 RESID 151 (Q): 2.180 -0.112 -0.709 0.363 -0.814 0.498 RESID 152 (R): 0.300 0.061 1.715 -0.055 -0.151 -0.254 RESID 153 (Q): 0.445 -0.116 0.590 0.123 -0.360 -0.218 RESID 154 (A): -0.167 0.091 1.458 -0.009 0.374 0.550 RESID 155 (E): 0.717 -0.109 2.596 -0.026 -0.446 -0.063 RESID 156 (A): -0.284 -0.013 1.180 -0.583 -0.665 -0.449 RESID 157 (K): 1.959 -0.129 0.021 0.902 -0.708 0.383 RESID 158 (A): -1.602 0.028 ----- -0.773 -0.335 -0.472 RESID 159 (K): -0.159 -0.101 ----- -0.129 0.099 0.092 RESID 160 (A): -1.044 0.025 ----- -0.851 -0.112 0.066 RESID 161 (E): 0.901 -0.076 ----- -0.744 0.316 -0.356 RESID 162 (A): 0.011 -0.146 0.421 -0.693 -0.676 0.205 RESID 163 (E): -1.582 -0.038 -4.208 -1.432 0.314 -0.339 RESID 164 (A): 1.241 0.009 -1.454 -0.972 -0.724 -0.076 RESID 165 (L): 0.420 -0.242 2.991 0.752 -1.042 0.319 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 154 Average Difference: -0.036 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 169 Average Difference: 0.130 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 127 Average Difference: -0.046 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 149 Average Difference: 0.087 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 141 Average Difference: 0.327 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 156 Average Difference: 0.036 +/- 0.449 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.310 4.310 4.551 -0.241 RESID 2 (T): CA 61.706 61.706 62.050 -0.344 RESID 2 (T): CB 69.609 69.609 70.574 -0.965 RESID 3 (S): N 118.064 118.064 121.562 -3.498 RESID 3 (S): HA 4.359 4.359 4.613 -0.254 RESID 3 (S): CA 58.304 58.304 57.725 0.579 RESID 3 (S): CB 63.690 63.690 63.590 0.100 RESID 3 (S): H 8.353 8.353 8.686 -0.333 RESID 4 (G): N 110.234 110.234 114.062 -3.828 RESID 4 (G): C 173.807 173.807 174.331 -0.524 RESID 4 (G): CA 45.102 45.102 44.742 0.360 RESID 4 (G): H 8.297 8.297 8.534 -0.237 RESID 5 (F): N 119.802 119.802 120.116 -0.314 RESID 5 (F): HA 4.455 4.455 4.779 -0.324 RESID 5 (F): C 175.572 175.572 175.889 -0.317 RESID 5 (F): CA 57.673 57.673 57.162 0.511 RESID 5 (F): CB 39.368 39.368 40.913 -1.545 RESID 5 (F): H 8.001 8.001 7.732 0.269 RESID 6 (Q): N 121.797 121.797 119.922 1.875 RESID 6 (Q): HA 4.152 4.152 4.664 -0.512 RESID 6 (Q): C 175.394 175.394 174.973 0.421 RESID 6 (Q): CA 55.373 55.373 55.224 0.149 RESID 6 (Q): CB 29.344 29.344 30.293 -0.949 RESID 6 (Q): H 8.126 8.126 8.695 -0.569 RESID 7 (L): N 123.090 123.090 122.660 0.430 RESID 7 (L): HA 4.173 4.173 4.976 -0.803 RESID 7 (L): C 177.178 177.178 176.533 0.645 RESID 7 (L): CA 54.949 54.949 54.243 0.706 RESID 7 (L): CB 42.091 42.091 43.470 -1.379 RESID 7 (L): H 8.069 8.069 8.512 -0.443 RESID 8 (R): N 121.287 121.287 120.599 0.688 RESID 8 (R): HA 4.212 4.212 4.731 -0.519 RESID 8 (R): C 176.619 176.619 175.077 1.542 RESID 8 (R): CA 55.897 55.897 55.752 0.145 RESID 8 (R): CB 30.661 30.661 31.820 -1.159 RESID 8 (R): H 8.186 8.186 8.796 -0.610 RESID 9 (G): N 109.515 109.515 108.800 0.715 RESID 9 (G): C 174.132 174.132 172.723 1.409 RESID 9 (G): CA 45.028 45.028 44.628 0.400 RESID 9 (G): H 8.300 8.300 8.289 0.011 RESID 10 (L): N 121.183 121.183 121.071 0.112 RESID 10 (L): HA 4.198 4.198 4.587 -0.389 RESID 10 (L): C 178.097 178.097 177.371 0.726 RESID 10 (L): CA 55.038 55.038 55.345 -0.307 RESID 10 (L): CB 42.136 42.136 41.751 0.385 RESID 10 (L): H 8.073 8.073 7.808 0.265 RESID 11 (G): N 108.847 108.847 114.259 -5.412 RESID 11 (G): C 174.052 174.052 173.822 0.230 RESID 11 (G): CA 45.232 45.232 45.168 0.064 RESID 11 (G): H 8.336 8.336 8.746 -0.410 RESID 12 (D): N 120.222 120.222 119.609 0.613 RESID 12 (D): HA 4.468 4.468 4.899 -0.431 RESID 12 (D): C 176.006 176.006 176.728 -0.722 RESID 12 (D): CA 54.242 54.242 53.103 1.139 RESID 12 (D): CB 41.060 41.060 42.125 -1.065 RESID 12 (D): H 8.022 8.022 8.199 -0.177 RESID 13 (A): N 123.447 123.447 123.783 -0.336 RESID 13 (A): HA 4.162 4.162 4.480 -0.318 RESID 13 (A): C 177.090 177.090 175.944 1.146 RESID 13 (A): CA 52.277 52.277 52.184 0.093 RESID 13 (A): CB 19.080 19.080 19.685 -0.605 RESID 13 (A): H 7.995 7.995 8.741 -0.746 RESID 14 (Q): N 118.303 118.303 117.068 1.235 RESID 14 (Q): HA 4.168 4.168 4.292 -0.124 RESID 14 (Q): C 175.612 175.612 174.565 1.047 RESID 14 (Q): CA 55.507 55.507 55.208 0.299 RESID 14 (Q): CB 29.694 29.694 31.099 -1.405 RESID 14 (Q): H 8.059 8.059 8.349 -0.290 RESID 15 (F): N 120.772 120.772 114.049 6.723 RESID 15 (F): HA 4.478 4.478 4.891 -0.413 RESID 15 (F): C 175.191 175.191 175.906 -0.715 RESID 15 (F): CA 57.533 57.533 58.041 -0.508 RESID 15 (F): CB 39.711 39.711 39.584 0.127 RESID 15 (F): H 8.393 8.393 7.684 0.709 RESID 16 (A): N 124.369 124.369 120.845 3.524 RESID 16 (A): HA 4.280 4.280 3.822 0.458 RESID 16 (A): C 178.344 178.344 176.386 1.958 RESID 16 (A): CA 52.709 52.709 53.969 -1.260 RESID 16 (A): CB 19.694 19.694 17.452 2.242 RESID 16 (A): H 8.360 8.360 7.798 0.562 RESID 17 (L): N 118.975 118.975 123.082 -4.107 RESID 17 (L): HA 4.152 4.152 4.500 -0.348 RESID 17 (L): C 175.721 175.721 177.376 -1.655 RESID 17 (L): CA 54.861 54.861 54.416 0.445 RESID 17 (L): CB 42.144 42.144 40.654 1.490 RESID 17 (L): H 8.024 8.024 8.309 -0.285 RESID 18 (K): N 119.377 119.377 121.607 -2.230 RESID 18 (K): HA 4.270 4.270 4.224 0.046 RESID 18 (K): C 176.878 176.878 175.663 1.215 RESID 18 (K): CA 56.104 56.104 57.984 -1.880 RESID 18 (K): CB 33.190 33.190 33.061 0.129 RESID 18 (K): H 8.336 8.336 8.294 0.042 RESID 19 (E): N 116.692 116.692 116.539 0.153 RESID 19 (E): HA 5.536 5.536 5.679 -0.143 RESID 19 (E): C 174.309 174.309 174.769 -0.460 RESID 19 (E): CA 54.139 54.139 54.627 -0.488 RESID 19 (E): CB 33.104 33.104 33.642 -0.538 RESID 19 (E): H 7.583 7.583 7.562 0.021 RESID 20 (I): N 118.582 118.582 121.030 -2.448 RESID 20 (I): HA 4.134 4.134 4.516 -0.382 RESID 20 (I): C 170.838 170.838 172.962 -2.124 RESID 20 (I): CA 59.802 59.802 60.077 -0.275 RESID 20 (I): CB 41.892 41.892 42.552 -0.660 RESID 20 (I): H 8.576 8.576 8.268 0.308 RESID 21 (D): N 124.133 124.133 126.358 -2.225 RESID 21 (D): HA 4.911 4.911 5.105 -0.194 RESID 21 (D): C 175.743 175.743 174.368 1.375 RESID 21 (D): CA 52.395 52.395 52.901 -0.506 RESID 21 (D): CB 42.369 42.369 43.007 -0.638 RESID 21 (D): H 7.474 7.474 8.194 -0.720 RESID 22 (V): N 124.603 124.603 125.154 -0.551 RESID 22 (V): HA 4.875 4.875 4.232 0.643 RESID 22 (V): C 173.856 173.856 174.011 -0.155 RESID 22 (V): CA 61.099 61.099 61.343 -0.244 RESID 22 (V): CB 33.753 33.753 32.935 0.818 RESID 22 (V): H 7.617 7.617 8.286 -0.669 RESID 23 (S): N 120.815 120.815 124.691 -3.876 RESID 23 (S): HA 4.492 4.492 4.877 -0.385 RESID 23 (S): C 173.878 173.878 172.580 1.298 RESID 23 (S): CA 56.950 56.950 56.972 -0.022 RESID 23 (S): CB 65.420 65.420 67.140 -1.720 RESID 23 (S): H 8.836 8.836 8.125 0.711 RESID 24 (A): HA 4.772 4.772 4.976 -0.204 RESID 24 (A): CA 51.198 51.198 50.574 0.624 RESID 24 (A): CB 22.581 22.581 21.077 1.504 RESID 24 (A): H 8.473 8.473 8.299 0.174 RESID 25 (R): N 119.634 119.634 119.889 -0.255 RESID 25 (R): HA 4.233 4.233 4.177 0.056 RESID 25 (R): H 8.114 8.114 8.140 -0.026 RESID 27 (A): HA 4.216 4.216 4.257 -0.041 RESID 27 (A): CA 52.094 52.094 52.120 -0.026 RESID 27 (A): CB 19.777 19.777 20.239 -0.462 RESID 27 (A): H 7.639 7.639 8.078 -0.439 RESID 28 (Y): N 120.159 120.159 118.114 2.045 RESID 28 (Y): HA 4.565 4.565 4.871 -0.306 RESID 28 (Y): CA 56.894 56.894 56.770 0.124 RESID 28 (Y): CB 37.977 37.977 39.482 -1.505 RESID 28 (Y): H 8.322 8.322 7.970 0.352 RESID 29 (G): N 121.412 121.412 109.101 12.311 RESID 29 (G): CA 38.585 38.585 44.915 -6.330 RESID 29 (G): H 7.987 7.987 8.689 -0.702 RESID 30 (P): HA 4.130 4.130 4.473 -0.343 RESID 30 (P): CA 64.975 64.975 62.718 2.257 RESID 30 (P): CB 31.632 31.632 32.487 -0.855 RESID 31 (T): N 114.835 114.835 114.034 0.801 RESID 31 (T): HA 3.545 3.545 4.154 -0.609 RESID 31 (T): CA 66.623 66.623 65.053 1.570 RESID 31 (T): CB 67.322 67.322 68.491 -1.169 RESID 31 (T): H 7.504 7.504 8.488 -0.984 RESID 32 (V): HA 3.188 3.188 3.814 -0.626 RESID 32 (V): CA 66.662 66.662 64.792 1.870 RESID 32 (V): CB 31.100 31.100 30.910 0.190 RESID 33 (R): N 118.871 118.871 119.604 -0.733 RESID 33 (R): H 7.705 7.705 7.986 -0.281 RESID 35 (L): N 122.452 122.452 119.542 2.910 RESID 35 (L): HA 3.913 3.913 4.008 -0.095 RESID 35 (L): CA 57.953 57.953 58.456 -0.503 RESID 35 (L): CB 41.577 41.577 41.785 -0.208 RESID 35 (L): H 8.414 8.414 7.410 1.004 RESID 36 (K): N 118.602 118.602 119.137 -0.535 RESID 36 (K): HA 3.629 3.629 3.939 -0.310 RESID 36 (K): C 177.646 177.646 178.650 -1.004 RESID 36 (K): CA 61.032 61.032 59.438 1.594 RESID 36 (K): CB 32.121 32.121 32.128 -0.007 RESID 36 (K): H 8.346 8.346 7.665 0.681 RESID 37 (E): N 116.535 116.535 119.104 -2.569 RESID 37 (E): HA 3.938 3.938 4.002 -0.064 RESID 37 (E): C 178.917 178.917 179.196 -0.279 RESID 37 (E): CA 59.299 59.299 59.407 -0.108 RESID 37 (E): CB 29.525 29.525 29.490 0.035 RESID 37 (E): H 7.882 7.882 7.825 0.057 RESID 38 (T): N 115.777 115.777 117.094 -1.317 RESID 38 (T): HA 3.885 3.885 4.036 -0.151 RESID 38 (T): C 177.078 177.078 176.558 0.520 RESID 38 (T): CA 67.083 67.083 67.047 0.036 RESID 38 (T): CB 68.602 68.602 69.013 -0.411 RESID 38 (T): H 7.840 7.840 7.645 0.195 RESID 39 (L): N 122.781 122.781 121.948 0.833 RESID 39 (L): HA 3.608 3.608 3.842 -0.234 RESID 39 (L): C 179.367 179.367 178.173 1.194 RESID 39 (L): CA 58.165 58.165 58.122 0.043 RESID 39 (L): CB 40.534 40.534 41.553 -1.019 RESID 39 (L): H 8.194 8.194 8.175 0.019 RESID 40 (E): N 120.310 120.310 119.184 1.126 RESID 40 (E): HA 4.336 4.336 4.341 -0.005 RESID 40 (E): C 177.682 177.682 179.509 -1.827 RESID 40 (E): H 8.438 8.438 8.266 0.172 RESID 41 (N): N 118.529 118.529 117.605 0.924 RESID 41 (N): HA 4.474 4.474 4.607 -0.133 RESID 41 (N): C 176.560 176.560 176.337 0.223 RESID 41 (N): CA 55.122 55.122 54.751 0.371 RESID 41 (N): CB 38.070 38.070 38.547 -0.477 RESID 41 (N): H 8.194 8.194 7.908 0.286 RESID 42 (S): N 114.049 114.049 114.350 -0.301 RESID 42 (S): HA 4.528 4.528 4.547 -0.019 RESID 42 (S): C 173.557 173.557 174.415 -0.858 RESID 42 (S): CA 58.546 58.546 58.272 0.274 RESID 42 (S): CB 64.011 64.011 63.653 0.358 RESID 42 (S): H 7.498 7.498 7.539 -0.041 RESID 43 (G): N 106.802 106.802 107.901 -1.099 RESID 43 (G): C 173.686 173.686 174.100 -0.414 RESID 43 (G): CA 45.214 45.214 45.176 0.038 RESID 43 (G): H 7.611 7.611 7.568 0.043 RESID 44 (V): N 122.979 122.979 122.398 0.581 RESID 44 (V): HA 3.568 3.568 3.532 0.036 RESID 44 (V): C 174.252 174.252 174.935 -0.683 RESID 44 (V): CA 61.475 61.475 63.067 -1.592 RESID 44 (V): CB 32.304 32.304 32.053 0.251 RESID 44 (V): H 7.590 7.590 7.381 0.209 RESID 45 (K): N 126.342 126.342 126.418 -0.076 RESID 45 (K): HA 4.194 4.194 4.479 -0.285 RESID 45 (K): C 175.256 175.256 174.774 0.482 RESID 45 (K): CA 55.634 55.634 55.139 0.495 RESID 45 (K): CB 32.767 32.767 33.700 -0.933 RESID 45 (K): H 7.809 7.809 8.451 -0.642 RESID 46 (V): N 128.519 128.519 121.529 6.990 RESID 46 (V): HA 5.094 5.094 5.177 -0.083 RESID 46 (V): C 176.486 176.486 175.513 0.973 RESID 46 (V): CA 60.630 60.630 60.233 0.397 RESID 46 (V): CB 30.644 30.644 32.916 -2.272 RESID 46 (V): H 8.546 8.546 8.530 0.016 RESID 47 (T): N 122.092 122.092 118.997 3.095 RESID 47 (T): HA 4.745 4.745 4.804 -0.059 RESID 47 (T): C 173.200 173.200 174.673 -1.473 RESID 47 (T): CA 58.111 58.111 58.790 -0.679 RESID 47 (T): CB 68.945 68.945 71.322 -2.377 RESID 47 (T): H 8.209 8.209 8.131 0.078 RESID 48 (S): N 121.789 121.789 117.191 4.598 RESID 48 (S): HA 4.182 4.182 4.692 -0.510 RESID 48 (S): CA 59.922 59.922 59.918 0.004 RESID 48 (S): CB 62.687 62.687 63.858 -1.171 RESID 48 (S): H 8.488 8.488 8.504 -0.016 RESID 49 (N): N 117.861 117.861 119.500 -1.639 RESID 49 (N): HA 4.619 4.619 4.768 -0.149 RESID 49 (N): CA 52.669 52.669 52.932 -0.263 RESID 49 (N): CB 38.134 38.134 38.701 -0.567 RESID 49 (N): H 7.971 7.971 7.848 0.123 RESID 50 (A): N 122.951 122.951 121.823 1.128 RESID 50 (A): HA 4.150 4.150 4.510 -0.360 RESID 50 (A): C 175.233 175.233 177.020 -1.787 RESID 50 (A): CA 50.398 50.398 50.588 -0.190 RESID 50 (A): CB 18.450 18.450 19.041 -0.591 RESID 50 (A): H 6.921 6.921 7.478 -0.557 RESID 51 (P): HA 4.028 4.028 4.231 -0.203 RESID 51 (P): CA 63.151 63.151 63.426 -0.275 RESID 51 (P): CB 31.212 31.212 32.163 -0.951 RESID 52 (Y): N 112.004 112.004 115.301 -3.297 RESID 52 (Y): HA 5.101 5.101 5.254 -0.153 RESID 52 (Y): C 174.249 174.249 174.280 -0.031 RESID 52 (Y): CA 55.799 55.799 56.441 -0.642 RESID 52 (Y): CB 40.342 40.342 41.502 -1.160 RESID 52 (Y): H 6.445 6.445 7.353 -0.908 RESID 53 (H): N 118.392 118.392 121.785 -3.393 RESID 53 (H): HA 4.968 4.968 4.996 -0.028 RESID 53 (H): C 173.140 173.140 173.246 -0.106 RESID 53 (H): CA 53.622 53.622 55.045 -1.423 RESID 53 (H): CB 29.736 29.736 33.237 -3.501 RESID 53 (H): H 9.062 9.062 9.311 -0.249 RESID 54 (L): N 127.637 127.637 128.418 -0.781 RESID 54 (L): HA 4.970 4.970 5.260 -0.290 RESID 54 (L): C 173.710 173.710 175.013 -1.303 RESID 54 (L): CA 54.094 54.094 53.378 0.716 RESID 54 (L): CB 42.933 42.933 44.717 -1.784 RESID 54 (L): H 9.400 9.400 8.394 1.006 RESID 55 (V): N 127.777 127.777 125.734 2.043 RESID 55 (V): HA 4.471 4.471 4.615 -0.144 RESID 55 (V): C 176.429 176.429 175.037 1.392 RESID 55 (V): CA 60.351 60.351 61.377 -1.026 RESID 55 (V): CB 33.745 33.745 33.204 0.541 RESID 55 (V): H 9.320 9.320 8.659 0.661 RESID 56 (L): N 126.821 126.821 129.245 -2.424 RESID 56 (L): HA 4.472 4.472 4.753 -0.281 RESID 56 (L): C 175.541 175.541 177.029 -1.488 RESID 56 (L): CA 54.196 54.196 55.202 -1.006 RESID 56 (L): CB 39.330 39.330 40.949 -1.619 RESID 56 (L): H 8.955 8.955 8.967 -0.012 RESID 57 (V): N 125.958 125.958 126.276 -0.318 RESID 57 (V): HA 3.651 3.651 3.892 -0.241 RESID 57 (V): C 175.937 175.937 176.293 -0.356 RESID 57 (V): CA 65.134 65.134 65.225 -0.091 RESID 57 (V): CB 32.593 32.593 32.275 0.318 RESID 57 (V): H 8.442 8.442 8.914 -0.472 RESID 58 (R): N 115.546 115.546 117.377 -1.831 RESID 58 (R): HA 4.490 4.490 4.584 -0.094 RESID 58 (R): C 173.341 173.341 173.557 -0.216 RESID 58 (R): CA 57.178 57.178 55.809 1.369 RESID 58 (R): CB 33.209 33.209 33.519 -0.310 RESID 58 (R): H 7.449 7.449 7.614 -0.165 RESID 59 (E): N 125.444 125.444 125.520 -0.076 RESID 59 (E): HA 4.541 4.541 4.839 -0.298 RESID 59 (E): C 174.245 174.245 174.602 -0.357 RESID 59 (E): CA 54.957 54.957 55.218 -0.261 RESID 59 (E): CB 32.329 32.329 31.694 0.635 RESID 59 (E): H 8.128 8.128 8.698 -0.570 RESID 60 (D): N 124.104 124.104 126.259 -2.155 RESID 60 (D): HA 5.012 5.012 4.916 0.096 RESID 60 (D): C 174.654 174.654 174.157 0.497 RESID 60 (D): CA 53.142 53.142 52.823 0.319 RESID 60 (D): CB 44.827 44.827 44.146 0.681 RESID 60 (D): H 8.773 8.773 9.123 -0.350 RESID 61 (N): N 122.730 122.730 119.984 2.746 RESID 61 (N): HA 5.374 5.374 5.040 0.334 RESID 61 (N): CA 52.700 52.700 53.469 -0.769 RESID 61 (N): CB 41.045 41.045 39.935 1.110 RESID 61 (N): H 8.577 8.577 8.444 0.133 RESID 62 (Q): N 120.643 120.643 123.147 -2.504 RESID 62 (Q): HA 5.380 5.380 4.575 0.805 RESID 62 (Q): C 174.863 174.863 174.839 0.024 RESID 62 (Q): H 8.751 8.751 8.877 -0.126 RESID 63 (Q): N 122.150 122.150 119.110 3.040 RESID 63 (Q): HA 5.290 5.290 4.715 0.575 RESID 63 (Q): C 174.012 174.012 174.883 -0.871 RESID 63 (Q): CA 54.792 54.792 55.046 -0.254 RESID 63 (Q): CB 31.672 31.672 30.031 1.641 RESID 63 (Q): H 8.645 8.645 8.579 0.066 RESID 64 (R): N 122.735 122.735 125.106 -2.371 RESID 64 (R): HA 4.785 4.785 4.706 0.079 RESID 64 (R): C 174.956 174.956 174.624 0.332 RESID 64 (R): H 8.752 8.752 8.697 0.055 RESID 65 (T): N 119.873 119.873 116.549 3.324 RESID 65 (T): HA 4.380 4.380 5.045 -0.665 RESID 65 (T): C 174.269 174.269 174.598 -0.329 RESID 65 (T): CA 62.358 62.358 60.931 1.427 RESID 65 (T): CB 69.224 69.224 70.442 -1.218 RESID 65 (T): H 8.724 8.724 8.281 0.443 RESID 66 (V): N 124.436 124.436 119.560 4.876 RESID 66 (V): HA 3.990 3.990 4.159 -0.169 RESID 66 (V): C 175.264 175.264 175.923 -0.659 RESID 66 (V): CA 61.905 61.905 60.965 0.940 RESID 66 (V): CB 33.196 33.196 32.405 0.791 RESID 66 (V): H 8.432 8.432 8.640 -0.208 RESID 67 (S): N 115.742 115.742 113.263 2.479 RESID 67 (S): HA 4.390 4.390 4.253 0.137 RESID 67 (S): C 173.446 173.446 173.254 0.192 RESID 67 (S): CA 57.238 57.238 58.545 -1.307 RESID 67 (S): CB 63.944 63.944 63.615 0.329 RESID 67 (S): H 7.786 7.786 7.615 0.171 RESID 68 (Y): N 122.316 122.316 121.040 1.276 RESID 68 (Y): HA 4.637 4.637 4.501 0.136 RESID 68 (Y): C 176.250 176.250 175.278 0.972 RESID 68 (Y): CA 57.300 57.300 57.738 -0.438 RESID 68 (Y): CB 39.203 39.203 38.664 0.539 RESID 68 (Y): H 8.319 8.319 8.590 -0.271 RESID 69 (T): N 115.073 115.073 121.341 -6.268 RESID 69 (T): HA 4.183 4.183 4.309 -0.126 RESID 69 (T): C 175.237 175.237 174.831 0.406 RESID 69 (T): CA 61.799 61.799 60.903 0.896 RESID 69 (T): CB 69.556 69.556 68.603 0.953 RESID 69 (T): H 8.396 8.396 8.202 0.194 RESID 70 (G): N 110.945 110.945 117.417 -6.472 RESID 70 (G): C 174.230 174.230 173.692 0.538 RESID 70 (G): CA 45.537 45.537 45.098 0.439 RESID 70 (G): H 8.011 8.011 8.557 -0.546 RESID 71 (S): N 114.877 114.877 119.400 -4.523 RESID 71 (S): HA 4.310 4.310 4.670 -0.360 RESID 71 (S): C 174.328 174.328 174.302 0.026 RESID 71 (S): CA 57.934 57.934 56.885 1.049 RESID 71 (S): CB 63.469 63.469 65.164 -1.695 RESID 71 (S): H 7.956 7.956 8.159 -0.203 RESID 72 (A): N 124.801 124.801 123.870 0.931 RESID 72 (A): HA 4.153 4.153 3.978 0.175 RESID 72 (A): C 177.606 177.606 176.987 0.619 RESID 72 (A): CA 52.640 52.640 52.554 0.086 RESID 72 (A): CB 18.699 18.699 17.946 0.753 RESID 72 (A): H 8.275 8.275 8.660 -0.385 RESID 73 (R): N 117.620 117.620 123.377 -5.757 RESID 73 (R): HA 4.171 4.171 4.380 -0.209 RESID 73 (R): C 176.083 176.083 175.928 0.155 RESID 73 (R): CA 55.869 55.869 54.940 0.929 RESID 73 (R): CB 30.504 30.504 31.027 -0.523 RESID 73 (R): H 7.976 7.976 8.040 -0.064 RESID 74 (G): N 108.468 108.468 108.941 -0.473 RESID 74 (G): C 172.603 172.603 174.089 -1.486 RESID 74 (G): H 7.846 7.846 8.288 -0.442 RESID 75 (A): N 123.096 123.096 122.207 0.889 RESID 75 (A): HA 4.283 4.283 4.102 0.181 RESID 75 (A): CA 51.829 51.829 52.156 -0.327 RESID 75 (A): CB 20.165 20.165 18.904 1.260 RESID 75 (A): H 8.083 8.083 8.165 -0.082 RESID 76 (E): N 119.605 119.605 123.578 -3.973 RESID 76 (E): HA 4.324 4.324 4.498 -0.174 RESID 76 (E): C 175.019 175.019 175.161 -0.142 RESID 76 (E): H 7.982 7.982 8.023 -0.041 RESID 77 (F): N 121.913 121.913 123.248 -1.335 RESID 77 (F): HA 5.114 5.114 4.778 0.336 RESID 77 (F): C 173.621 173.621 175.081 -1.460 RESID 77 (F): CA 55.713 55.713 56.587 -0.875 RESID 77 (F): CB 42.341 42.341 41.242 1.099 RESID 77 (F): H 8.884 8.884 8.519 0.365 RESID 78 (E): N 121.292 121.292 120.182 1.110 RESID 78 (E): HA 4.945 4.945 4.211 0.734 RESID 78 (E): C 175.562 175.562 175.326 0.236 RESID 78 (E): CA 54.596 54.596 55.167 -0.571 RESID 78 (E): CB 33.447 33.447 29.990 3.457 RESID 78 (E): H 9.108 9.108 7.257 1.851 RESID 79 (L): N 131.195 131.195 124.083 7.112 RESID 79 (L): HA 5.170 5.170 4.683 0.487 RESID 79 (L): C 175.730 175.730 176.235 -0.505 RESID 79 (L): CA 53.741 53.741 54.462 -0.721 RESID 79 (L): CB 43.627 43.627 44.021 -0.394 RESID 79 (L): H 9.534 9.534 8.559 0.975 RESID 80 (T): N 116.461 116.461 120.279 -3.818 RESID 80 (T): HA 5.072 5.072 4.889 0.183 RESID 80 (T): C 173.854 173.854 173.254 0.600 RESID 80 (T): CA 61.613 61.613 61.379 0.234 RESID 80 (T): CB 71.007 71.007 70.874 0.133 RESID 80 (T): H 8.533 8.533 8.016 0.517 RESID 81 (N): N 127.035 127.035 124.545 2.490 RESID 81 (N): HA 5.582 5.582 5.419 0.163 RESID 81 (N): C 173.309 173.309 174.234 -0.925 RESID 81 (N): CA 51.878 51.878 52.345 -0.467 RESID 81 (N): CB 42.000 42.000 42.615 -0.615 RESID 81 (N): H 8.817 8.817 9.131 -0.314 RESID 82 (T): N 118.340 118.340 119.005 -0.665 RESID 82 (T): HA 5.222 5.222 4.979 0.243 RESID 82 (T): C 174.330 174.330 173.008 1.322 RESID 82 (T): CA 60.911 60.911 62.058 -1.147 RESID 82 (T): CB 71.607 71.607 70.925 0.682 RESID 82 (T): H 8.594 8.594 8.646 -0.052 RESID 83 (I): N 122.912 122.912 127.930 -5.018 RESID 83 (I): HA 4.900 4.900 4.849 0.051 RESID 83 (I): C 174.633 174.633 174.386 0.247 RESID 83 (I): CA 60.624 60.624 59.723 0.901 RESID 83 (I): CB 42.031 42.031 39.382 2.649 RESID 83 (I): H 8.867 8.867 9.087 -0.220 RESID 84 (N): N 126.491 126.491 126.120 0.371 RESID 84 (N): HA 5.207 5.207 4.944 0.263 RESID 84 (N): C 173.972 173.972 174.123 -0.151 RESID 84 (N): CA 52.704 52.704 53.112 -0.408 RESID 84 (N): CB 40.130 40.130 40.511 -0.381 RESID 84 (N): H 8.782 8.782 8.843 -0.061 RESID 85 (Y): N 120.162 120.162 118.650 1.512 RESID 85 (Y): HA 5.731 5.731 5.585 0.146 RESID 85 (Y): C 172.303 172.303 173.452 -1.149 RESID 85 (Y): CA 55.193 55.193 55.522 -0.329 RESID 85 (Y): CB 42.431 42.431 42.107 0.324 RESID 85 (Y): H 8.895 8.895 8.727 0.168 RESID 86 (E): N 118.783 118.783 119.450 -0.667 RESID 86 (E): HA 5.003 5.003 4.937 0.066 RESID 86 (E): C 175.468 175.468 174.651 0.817 RESID 86 (E): CA 53.763 53.763 54.395 -0.632 RESID 86 (E): CB 33.572 33.572 34.771 -1.199 RESID 86 (E): H 9.161 9.161 8.493 0.668 RESID 87 (I): N 119.716 119.716 124.040 -4.324 RESID 87 (I): HA 5.164 5.164 5.173 -0.010 RESID 87 (I): C 174.776 174.776 174.885 -0.109 RESID 87 (I): CA 59.359 59.359 58.247 1.112 RESID 87 (I): CB 37.917 37.917 38.517 -0.601 RESID 87 (I): H 8.490 8.490 9.110 -0.620 RESID 88 (V): N 129.762 129.762 127.980 1.782 RESID 88 (V): HA 4.742 4.742 4.708 0.034 RESID 88 (V): C 176.193 176.193 175.770 0.423 RESID 88 (V): CA 60.898 60.898 61.096 -0.198 RESID 88 (V): CB 35.056 35.056 32.963 2.093 RESID 88 (V): H 9.662 9.662 8.976 0.686 RESID 89 (G): N 114.762 114.762 115.457 -0.695 RESID 89 (G): C 173.163 173.163 173.095 0.068 RESID 89 (G): CA 43.544 43.544 43.944 -0.400 RESID 89 (G): H 8.925 8.925 9.056 -0.131 RESID 90 (A): N 125.419 125.419 121.551 3.868 RESID 90 (A): HA 4.220 4.220 4.367 -0.147 RESID 90 (A): C 178.666 178.666 176.890 1.776 RESID 90 (A): CA 52.315 52.315 51.131 1.184 RESID 90 (A): CB 18.586 18.586 20.154 -1.568 RESID 90 (A): H 8.218 8.218 8.069 0.149 RESID 91 (N): N 114.731 114.731 116.124 -1.393 RESID 91 (N): HA 4.171 4.171 4.366 -0.195 RESID 91 (N): C 173.716 173.716 174.335 -0.619 RESID 91 (N): CA 54.306 54.306 54.262 0.044 RESID 91 (N): CB 36.930 36.930 36.719 0.211 RESID 91 (N): H 8.834 8.834 8.911 -0.077 RESID 92 (D): N 110.149 110.149 114.509 -4.360 RESID 92 (D): HA 3.812 3.812 4.209 -0.397 RESID 92 (D): C 175.028 175.028 175.235 -0.207 RESID 92 (D): CA 55.519 55.519 55.196 0.323 RESID 92 (D): CB 39.173 39.173 40.552 -1.379 RESID 92 (D): H 8.272 8.272 8.335 -0.063 RESID 93 (L): N 119.334 119.334 120.745 -1.411 RESID 93 (L): HA 4.171 4.171 4.530 -0.359 RESID 93 (L): C 175.940 175.940 176.041 -0.101 RESID 93 (L): CA 54.728 54.728 55.125 -0.397 RESID 93 (L): CB 42.249 42.249 43.176 -0.927 RESID 93 (L): H 7.043 7.043 7.704 -0.661 RESID 94 (V): N 125.271 125.271 125.731 -0.460 RESID 94 (V): HA 3.713 3.713 4.128 -0.415 RESID 94 (V): C 175.993 175.993 175.984 0.009 RESID 94 (V): CA 64.195 64.195 64.081 0.114 RESID 94 (V): CB 31.253 31.253 31.795 -0.542 RESID 94 (V): H 8.502 8.502 8.502 -0.000 RESID 95 (L): N 127.142 127.142 128.675 -1.533 RESID 95 (L): HA 4.159 4.159 4.438 -0.279 RESID 95 (L): C 177.361 177.361 176.668 0.693 RESID 95 (L): CA 55.684 55.684 55.775 -0.091 RESID 95 (L): CB 42.454 42.454 43.653 -1.199 RESID 95 (L): H 9.377 9.377 9.082 0.295 RESID 96 (M): N 112.901 112.901 115.376 -2.475 RESID 96 (M): HA 4.532 4.532 4.745 -0.213 RESID 96 (M): C 173.518 173.518 173.698 -0.180 RESID 96 (M): CA 54.981 54.981 55.142 -0.161 RESID 96 (M): CB 36.740 36.740 36.047 0.693 RESID 96 (M): H 7.480 7.480 7.596 -0.116 RESID 97 (S): N 115.785 115.785 118.491 -2.706 RESID 97 (S): HA 4.844 4.844 4.958 -0.114 RESID 97 (S): C 172.748 172.748 173.016 -0.268 RESID 97 (S): CA 56.707 56.707 57.040 -0.333 RESID 97 (S): CB 64.406 64.406 65.766 -1.361 RESID 97 (S): H 8.326 8.326 8.435 -0.109 RESID 98 (N): N 122.291 122.291 120.047 2.244 RESID 98 (N): HA 4.498 4.498 4.781 -0.283 RESID 98 (N): C 172.093 172.093 172.170 -0.077 RESID 98 (N): CA 52.115 52.115 52.344 -0.229 RESID 98 (N): CB 42.543 42.543 41.544 0.999 RESID 98 (N): H 8.071 8.071 8.167 -0.096 RESID 99 (Q): N 117.458 117.458 117.354 0.104 RESID 99 (Q): HA 5.498 5.498 4.898 0.600 RESID 99 (Q): C 175.264 175.264 174.271 0.993 RESID 99 (Q): CA 54.123 54.123 54.483 -0.360 RESID 99 (Q): CB 32.595 32.595 32.449 0.146 RESID 99 (Q): H 9.254 9.254 8.235 1.019 RESID 100 (V): N 116.230 116.230 115.399 0.831 RESID 100 (V): HA 4.677 4.677 4.572 0.105 RESID 100 (V): C 173.634 173.634 174.383 -0.749 RESID 100 (V): CA 59.652 59.652 60.518 -0.866 RESID 100 (V): CB 34.169 34.169 34.610 -0.441 RESID 100 (V): H 8.727 8.727 8.684 0.043 RESID 101 (Q): N 122.155 122.155 121.827 0.328 RESID 101 (Q): HA 5.372 5.372 5.226 0.146 RESID 101 (Q): C 173.897 173.897 174.647 -0.750 RESID 101 (Q): CA 54.764 54.764 54.301 0.463 RESID 101 (Q): CB 34.185 34.185 32.751 1.434 RESID 101 (Q): H 8.600 8.600 8.267 0.333 RESID 102 (V): N 121.390 121.390 114.686 6.704 RESID 102 (V): HA 4.478 4.478 4.558 -0.080 RESID 102 (V): C 172.571 172.571 173.837 -1.266 RESID 102 (V): CA 60.239 60.239 60.390 -0.151 RESID 102 (V): CB 35.081 35.081 36.022 -0.940 RESID 102 (V): H 8.599 8.599 8.245 0.354 RESID 103 (Q): N 124.059 124.059 124.421 -0.362 RESID 103 (Q): HA 5.609 5.609 5.032 0.577 RESID 103 (Q): C 174.976 174.976 174.735 0.241 RESID 103 (Q): CA 54.219 54.219 54.672 -0.453 RESID 103 (Q): CB 33.577 33.577 30.388 3.189 RESID 103 (Q): H 8.321 8.321 8.434 -0.113 RESID 104 (K): N 123.508 123.508 126.577 -3.069 RESID 104 (K): HA 4.657 4.657 4.532 0.125 RESID 104 (K): C 174.236 174.236 173.774 0.462 RESID 104 (K): CA 54.326 54.326 54.875 -0.549 RESID 104 (K): CB 37.702 37.702 35.672 2.030 RESID 104 (K): H 8.919 8.919 8.253 0.666 RESID 105 (V): N 121.315 121.315 120.210 1.105 RESID 105 (V): HA 5.112 5.112 4.033 1.079 RESID 105 (V): C 175.505 175.505 174.289 1.216 RESID 105 (V): CA 60.630 60.630 60.391 0.240 RESID 105 (V): CB 33.812 33.812 34.484 -0.672 RESID 105 (V): H 8.260 8.260 8.147 0.113 RESID 106 (Y): N 126.079 126.079 125.061 1.018 RESID 106 (Y): HA 4.810 4.810 4.642 0.168 RESID 106 (Y): C 172.305 172.305 176.010 -3.705 RESID 106 (Y): CA 56.004 56.004 57.193 -1.189 RESID 106 (Y): CB 41.395 41.395 39.361 2.034 RESID 106 (Y): H 9.063 9.063 8.540 0.523 RESID 107 (V): N 122.345 122.345 123.478 -1.133 RESID 107 (V): HA 4.317 4.317 4.003 0.314 RESID 107 (V): H 8.061 8.061 8.570 -0.509 RESID 108 (H): N 126.177 126.177 127.731 -1.554 RESID 108 (H): HA 4.519 4.519 4.750 -0.231 RESID 108 (H): C 173.558 173.558 174.363 -0.805 RESID 108 (H): CA 55.670 55.670 54.617 1.054 RESID 108 (H): CB 31.110 31.110 30.474 0.636 RESID 108 (H): H 8.704 8.704 8.675 0.029 RESID 109 (D): N 126.532 126.532 126.874 -0.342 RESID 109 (D): HA 4.477 4.477 4.608 -0.131 RESID 109 (D): C 176.580 176.580 176.256 0.324 RESID 109 (D): CA 52.732 52.732 53.910 -1.178 RESID 109 (D): CB 41.649 41.649 42.603 -0.954 RESID 109 (D): H 8.189 8.189 8.376 -0.187 RESID 110 (E): N 123.526 123.526 120.111 3.415 RESID 110 (E): HA 3.909 3.909 4.156 -0.247 RESID 110 (E): C 176.637 176.637 178.483 -1.846 RESID 110 (E): CA 57.604 57.604 59.462 -1.858 RESID 110 (E): CB 29.328 29.328 29.979 -0.651 RESID 110 (E): H 8.583 8.583 8.757 -0.174 RESID 111 (N): N 116.052 116.052 116.804 -0.752 RESID 111 (N): HA 4.560 4.560 4.576 -0.016 RESID 111 (N): C 174.960 174.960 176.040 -1.080 RESID 111 (N): CA 53.556 53.556 54.614 -1.058 RESID 111 (N): CB 38.658 38.658 38.292 0.366 RESID 111 (N): H 8.381 8.381 8.344 0.037 RESID 112 (N): N 118.383 118.383 118.090 0.293 RESID 112 (N): HA 4.599 4.599 4.735 -0.136 RESID 112 (N): C 175.021 175.021 175.591 -0.570 RESID 112 (N): CA 52.453 52.453 51.596 0.857 RESID 112 (N): CB 38.144 38.144 37.327 0.817 RESID 112 (N): H 7.698 7.698 8.413 -0.715 RESID 113 (L): N 123.168 123.168 119.992 3.176 RESID 113 (L): HA 4.059 4.059 3.724 0.335 RESID 113 (L): C 178.231 178.231 177.380 0.851 RESID 113 (L): CA 56.547 56.547 57.139 -0.591 RESID 113 (L): CB 41.602 41.602 42.257 -0.655 RESID 113 (L): H 8.318 8.318 7.191 1.127 RESID 114 (I): N 118.587 118.587 116.072 2.515 RESID 114 (I): HA 3.987 3.987 4.134 -0.147 RESID 114 (I): C 177.277 177.277 178.193 -0.916 RESID 114 (I): CA 61.888 61.888 62.849 -0.961 RESID 114 (I): CB 38.014 38.014 38.371 -0.357 RESID 114 (I): H 7.903 7.903 7.750 0.153 RESID 115 (G): N 110.527 110.527 108.750 1.777 RESID 115 (G): C 175.309 175.309 176.141 -0.832 RESID 115 (G): CA 45.748 45.748 47.119 -1.371 RESID 115 (G): H 8.091 8.091 8.367 -0.276 RESID 116 (S): N 116.817 116.817 116.401 0.416 RESID 116 (S): HA 4.274 4.274 4.080 0.194 RESID 116 (S): C 175.338 175.338 175.990 -0.652 RESID 116 (S): CA 60.457 60.457 61.364 -0.907 RESID 116 (S): CB 63.087 63.087 62.922 0.165 RESID 116 (S): H 8.274 8.274 8.117 0.157 RESID 117 (D): N 121.707 121.707 120.746 0.961 RESID 117 (D): HA 4.353 4.353 4.308 0.045 RESID 117 (D): C 178.565 178.565 177.829 0.736 RESID 117 (D): CA 56.480 56.480 56.855 -0.375 RESID 117 (D): CB 40.113 40.113 40.937 -0.824 RESID 117 (D): H 8.478 8.478 7.733 0.745 RESID 118 (Q): N 120.557 120.557 117.256 3.301 RESID 118 (Q): HA 4.009 4.009 4.044 -0.035 RESID 118 (Q): C 176.125 176.125 178.395 -2.270 RESID 118 (Q): CA 58.435 58.435 58.029 0.406 RESID 118 (Q): CB 28.016 28.016 28.448 -0.432 RESID 118 (Q): H 8.000 8.000 7.694 0.306 RESID 119 (E): N 121.093 121.093 121.060 0.033 RESID 119 (E): HA 3.887 3.887 4.172 -0.285 RESID 119 (E): C 178.526 178.526 178.100 0.426 RESID 119 (E): CA 59.168 59.168 57.782 1.386 RESID 119 (E): CB 29.598 29.598 29.468 0.130 RESID 119 (E): H 8.154 8.154 7.935 0.219 RESID 120 (A): N 121.017 121.017 121.956 -0.939 RESID 120 (A): HA 3.588 3.588 3.744 -0.156 RESID 120 (A): C 179.194 179.194 178.562 0.632 RESID 120 (A): CA 54.712 54.712 54.733 -0.021 RESID 120 (A): CB 17.532 17.532 17.579 -0.047 RESID 120 (A): H 8.022 8.022 7.934 0.088 RESID 121 (A): N 119.511 119.511 119.866 -0.355 RESID 121 (A): HA 3.849 3.849 3.940 -0.091 RESID 121 (A): C 176.545 176.545 179.599 -3.054 RESID 121 (A): CA 54.999 54.999 54.547 0.452 RESID 121 (A): CB 17.817 17.817 18.247 -0.430 RESID 121 (A): H 7.716 7.716 7.737 -0.021 RESID 122 (Q): N 119.148 119.148 117.960 1.188 RESID 122 (Q): HA 3.973 3.973 4.062 -0.089 RESID 122 (Q): CA 58.553 58.553 58.373 0.180 RESID 122 (Q): CB 27.701 27.701 28.364 -0.663 RESID 122 (Q): H 7.938 7.938 8.393 -0.455 RESID 123 (L): N 121.146 121.146 120.069 1.077 RESID 123 (L): HA 3.956 3.956 4.195 -0.239 RESID 123 (L): C 179.344 179.344 179.080 0.264 RESID 123 (L): CA 57.763 57.763 57.164 0.599 RESID 123 (L): CB 41.695 41.695 41.425 0.270 RESID 123 (L): H 7.900 7.900 7.537 0.363 RESID 124 (R): N 117.698 117.698 120.331 -2.633 RESID 124 (R): HA 3.876 3.876 4.114 -0.238 RESID 124 (R): C 179.699 179.699 178.561 1.138 RESID 124 (R): CA 59.587 59.587 58.462 1.125 RESID 124 (R): CB 29.571 29.571 29.494 0.077 RESID 124 (R): H 8.194 8.194 8.436 -0.242 RESID 125 (S): N 115.296 115.296 113.562 1.734 RESID 125 (S): HA 4.055 4.055 4.279 -0.224 RESID 125 (S): C 179.710 179.710 176.947 2.763 RESID 125 (S): CA 59.360 59.360 61.858 -2.498 RESID 125 (S): CB 62.382 62.382 62.921 -0.539 RESID 125 (S): H 7.784 7.784 8.174 -0.390 RESID 126 (E): N 123.239 123.239 121.700 1.539 RESID 126 (E): HA 3.890 3.890 4.095 -0.205 RESID 126 (E): H 7.961 7.961 7.514 0.447 RESID 127 (M): N 118.440 118.440 118.676 -0.236 RESID 127 (M): HA 3.891 3.891 4.326 -0.435 RESID 127 (M): H 8.409 8.409 7.841 0.568 RESID 129 (R): N 118.026 118.026 119.121 -1.095 RESID 129 (R): HA 3.848 3.848 4.062 -0.214 RESID 129 (R): H 7.579 7.579 8.139 -0.560 RESID 130 (D): N 120.072 120.072 120.425 -0.353 RESID 130 (D): HA 4.262 4.262 4.352 -0.090 RESID 130 (D): CA 57.362 57.362 57.669 -0.307 RESID 130 (D): CB 41.111 41.111 40.721 0.390 RESID 130 (D): H 7.946 7.946 7.475 0.471 RESID 131 (L): N 120.408 120.408 119.703 0.705 RESID 131 (L): HA 3.839 3.839 3.978 -0.139 RESID 131 (L): H 8.212 8.212 7.585 0.627 RESID 132 (I): N 118.499 118.499 117.539 0.960 RESID 132 (I): HA 3.440 3.440 3.758 -0.318 RESID 132 (I): CA 64.309 64.309 63.608 0.701 RESID 132 (I): CB 36.324 36.324 36.405 -0.081 RESID 132 (I): H 8.183 8.183 7.433 0.750 RESID 133 (Q): N 121.151 121.151 119.157 1.994 RESID 133 (Q): HA 3.900 3.900 3.995 -0.095 RESID 133 (Q): CA 59.285 59.285 58.861 0.424 RESID 133 (Q): CB 27.720 27.720 28.088 -0.368 RESID 133 (Q): H 8.224 8.224 7.849 0.375 RESID 134 (Q): N 118.656 118.656 117.488 1.168 RESID 134 (Q): HA 3.898 3.898 4.152 -0.254 RESID 134 (Q): CA 59.616 59.616 57.486 2.130 RESID 134 (Q): CB 29.344 29.344 28.608 0.736 RESID 134 (Q): H 8.377 8.377 7.941 0.436 RESID 135 (L): N 120.442 120.442 120.825 -0.383 RESID 135 (L): HA 3.623 3.623 4.054 -0.431 RESID 135 (L): C 178.231 178.231 178.759 -0.528 RESID 135 (L): CA 58.204 58.204 57.386 0.817 RESID 135 (L): CB 41.891 41.891 42.075 -0.185 RESID 135 (L): H 8.327 8.327 8.369 -0.042 RESID 136 (S): N 113.641 113.641 115.248 -1.607 RESID 136 (S): HA 3.840 3.840 3.968 -0.128 RESID 136 (S): CA 62.681 62.681 62.096 0.585 RESID 136 (S): CB 62.853 62.853 62.812 0.041 RESID 136 (S): H 8.411 8.411 8.246 0.165 RESID 137 (M): N 118.314 118.314 121.561 -3.247 RESID 137 (M): HA 3.962 3.962 3.958 0.004 RESID 137 (M): C 179.626 179.626 177.611 2.015 RESID 137 (M): CA 58.585 58.585 58.848 -0.263 RESID 137 (M): CB 32.167 32.167 32.353 -0.186 RESID 137 (M): H 8.069 8.069 7.625 0.444 RESID 138 (R): N 118.991 118.991 118.433 0.558 RESID 138 (R): HA 3.946 3.946 4.039 -0.093 RESID 138 (R): C 179.878 179.878 179.129 0.749 RESID 138 (R): CA 58.280 58.280 58.322 -0.042 RESID 138 (R): CB 28.946 28.946 29.325 -0.379 RESID 138 (R): H 7.798 7.798 7.784 0.014 RESID 139 (L): N 118.356 118.356 117.787 0.569 RESID 139 (L): HA 3.910 3.910 4.113 -0.203 RESID 139 (L): C 178.953 178.953 178.825 0.128 RESID 139 (L): CA 56.982 56.982 57.772 -0.790 RESID 139 (L): CB 41.620 41.620 41.240 0.380 RESID 139 (L): H 7.844 7.844 8.046 -0.202 RESID 140 (Q): N 118.057 118.057 118.038 0.019 RESID 140 (Q): HA 3.336 3.336 4.374 -1.038 RESID 140 (Q): C 175.613 175.613 176.640 -1.027 RESID 140 (Q): CA 58.180 58.180 57.726 0.454 RESID 140 (Q): CB 28.471 28.471 28.954 -0.483 RESID 140 (Q): H 7.957 7.957 7.772 0.185 RESID 141 (A): N 116.954 116.954 121.531 -4.577 RESID 141 (A): HA 4.142 4.142 4.458 -0.316 RESID 141 (A): C 177.784 177.784 176.822 0.962 RESID 141 (A): CA 51.959 51.959 51.487 0.472 RESID 141 (A): CB 19.007 19.007 19.528 -0.521 RESID 141 (A): H 6.866 6.866 7.475 -0.609 RESID 142 (L): N 117.770 117.770 122.181 -4.411 RESID 142 (L): HA 4.513 4.513 4.591 -0.078 RESID 142 (L): C 176.673 176.673 175.649 1.024 RESID 142 (L): CA 54.505 54.505 53.766 0.739 RESID 142 (L): CB 43.211 43.211 43.392 -0.181 RESID 142 (L): H 6.987 6.987 7.155 -0.168 RESID 143 (T): N 109.535 109.535 113.283 -3.748 RESID 143 (T): HA 4.781 4.781 4.778 0.003 RESID 143 (T): C 173.488 173.488 173.884 -0.396 RESID 143 (T): CA 57.731 57.731 58.653 -0.922 RESID 143 (T): CB 69.561 69.561 69.639 -0.078 RESID 143 (T): H 7.460 7.460 8.154 -0.694 RESID 144 (P): HA 3.980 3.980 4.103 -0.123 RESID 144 (P): CA 65.546 65.546 65.799 -0.253 RESID 144 (P): CB 31.597 31.597 31.550 0.046 RESID 145 (A): N 117.211 117.211 120.403 -3.192 RESID 145 (A): HA 4.056 4.056 3.968 0.088 RESID 145 (A): CA 55.023 55.023 55.358 -0.334 RESID 145 (A): CB 18.087 18.087 18.256 -0.169 RESID 145 (A): H 7.993 7.993 8.360 -0.367 RESID 146 (Q): N 118.478 118.478 117.869 0.609 RESID 146 (Q): HA 3.963 3.963 4.012 -0.049 RESID 146 (Q): C 179.928 179.928 178.769 1.159 RESID 146 (Q): CA 58.349 58.349 58.573 -0.224 RESID 146 (Q): CB 28.591 28.591 28.338 0.253 RESID 146 (Q): H 7.718 7.718 7.603 0.115 RESID 147 (L): N 121.575 121.575 119.920 1.655 RESID 147 (L): HA 3.808 3.808 3.933 -0.125 RESID 147 (L): C 178.060 178.060 178.883 -0.823 RESID 147 (L): CA 57.753 57.753 57.404 0.349 RESID 147 (L): CB 40.179 40.179 41.253 -1.074 RESID 147 (L): H 7.731 7.731 7.771 -0.040 RESID 148 (D): N 120.271 120.271 120.244 0.027 RESID 148 (D): HA 4.438 4.438 4.387 0.051 RESID 148 (D): C 179.343 179.343 178.290 1.053 RESID 148 (D): CA 57.107 57.107 58.005 -0.898 RESID 148 (D): CB 40.248 40.248 41.262 -1.014 RESID 148 (D): H 8.679 8.679 8.331 0.348 RESID 149 (E): N 120.247 120.247 118.937 1.310 RESID 149 (E): HA 4.112 4.112 4.033 0.079 RESID 149 (E): C 178.408 178.408 178.788 -0.380 RESID 149 (E): CA 58.770 58.770 59.066 -0.296 RESID 149 (E): CB 28.795 28.795 29.265 -0.470 RESID 149 (E): H 7.736 7.736 8.535 -0.799 RESID 150 (A): N 121.954 121.954 122.108 -0.154 RESID 150 (A): HA 4.140 4.140 3.949 0.192 RESID 150 (A): C 180.839 180.839 179.748 1.091 RESID 150 (A): CA 54.787 54.787 55.250 -0.463 RESID 150 (A): CB 17.769 17.769 18.360 -0.591 RESID 150 (A): H 7.992 7.992 8.077 -0.085 RESID 151 (Q): N 121.355 121.355 119.676 1.679 RESID 151 (Q): HA 3.823 3.823 4.026 -0.203 RESID 151 (Q): C 177.510 177.510 177.946 -0.436 RESID 151 (Q): CA 59.430 59.430 58.652 0.778 RESID 151 (Q): CB 27.940 27.940 28.294 -0.354 RESID 151 (Q): H 8.782 8.782 8.039 0.743 RESID 152 (R): N 119.576 119.576 119.810 -0.234 RESID 152 (R): HA 4.020 4.020 3.870 0.150 RESID 152 (R): C 180.673 180.673 178.756 1.917 RESID 152 (R): CA 59.722 59.722 59.693 0.029 RESID 152 (R): CB 30.129 30.129 30.262 -0.133 RESID 152 (R): H 8.014 8.014 7.885 0.129 RESID 153 (Q): N 118.474 118.474 117.923 0.551 RESID 153 (Q): HA 4.013 4.013 4.082 -0.069 RESID 153 (Q): C 178.810 178.810 178.204 0.606 RESID 153 (Q): CA 58.647 58.647 58.516 0.131 RESID 153 (Q): CB 27.841 27.841 27.798 0.043 RESID 153 (Q): H 8.281 8.281 8.428 -0.147 RESID 154 (A): N 123.366 123.366 123.112 0.254 RESID 154 (A): HA 4.148 4.148 4.025 0.123 RESID 154 (A): C 181.219 181.219 179.921 1.298 RESID 154 (A): CA 54.938 54.938 55.054 -0.116 RESID 154 (A): CB 18.474 18.474 17.913 0.562 RESID 154 (A): H 8.379 8.379 7.893 0.486 RESID 155 (E): N 119.814 119.814 118.550 1.264 RESID 155 (E): HA 3.852 3.852 3.995 -0.143 RESID 155 (E): C 181.624 181.624 179.073 2.551 RESID 155 (E): CA 59.224 59.224 59.430 -0.206 RESID 155 (E): CB 29.183 29.183 29.418 -0.234 RESID 155 (E): H 8.593 8.593 8.153 0.440 RESID 156 (A): N 121.979 121.979 122.296 -0.317 RESID 156 (A): HA 4.066 4.066 4.083 -0.017 RESID 156 (A): C 180.926 180.926 179.595 1.331 RESID 156 (A): CA 54.703 54.703 55.180 -0.477 RESID 156 (A): CB 17.610 17.610 18.366 -0.756 RESID 156 (A): H 7.786 7.786 7.783 0.003 RESID 157 (K): N 119.944 119.944 120.040 -0.096 RESID 157 (K): HA 4.010 4.010 3.987 0.023 RESID 157 (K): C 178.564 178.564 178.649 -0.085 RESID 157 (K): CA 58.684 58.684 58.709 -0.025 RESID 157 (K): CB 31.471 31.471 32.041 -0.570 RESID 157 (K): H 7.907 7.907 8.299 -0.392 RESID 158 (A): N 121.041 121.041 120.961 0.080 RESID 158 (A): HA 4.091 4.091 4.140 -0.049 RESID 158 (A): CA 54.712 54.712 54.954 -0.242 RESID 158 (A): CB 17.795 17.795 18.415 -0.620 RESID 158 (A): H 7.849 7.849 8.359 -0.510 RESID 159 (K): N 118.733 118.733 119.640 -0.907 RESID 159 (K): HA 4.006 4.006 4.048 -0.042 RESID 159 (K): CA 58.720 58.720 58.959 -0.239 RESID 159 (K): CB 32.568 32.568 32.434 0.134 RESID 159 (K): H 7.886 7.886 7.976 -0.090 RESID 160 (A): N 121.395 121.395 121.696 -0.301 RESID 160 (A): HA 4.103 4.103 4.039 0.064 RESID 160 (A): CA 54.342 54.342 55.224 -0.882 RESID 160 (A): CB 17.929 17.929 18.067 -0.138 RESID 160 (A): H 7.723 7.723 8.458 -0.735 RESID 161 (E): N 118.001 118.001 117.421 0.580 RESID 161 (E): HA 3.996 3.996 4.043 -0.047 RESID 161 (E): CA 58.087 58.087 58.698 -0.611 RESID 161 (E): CB 29.453 29.453 29.536 -0.083 RESID 161 (E): H 8.066 8.066 7.920 0.146 RESID 162 (A): N 121.483 121.483 122.186 -0.703 RESID 162 (A): HA 4.103 4.103 4.171 -0.068 RESID 162 (A): C 180.513 180.513 180.254 0.259 RESID 162 (A): CA 53.743 53.743 54.679 -0.936 RESID 162 (A): CB 18.250 18.250 18.388 -0.138 RESID 162 (A): H 7.719 7.719 7.350 0.369 RESID 163 (E): N 117.589 117.589 117.787 -0.198 RESID 163 (E): HA 4.027 4.027 4.042 -0.015 RESID 163 (E): C 174.054 174.054 177.689 -3.635 RESID 163 (E): CA 57.185 57.185 58.269 -1.084 RESID 163 (E): CB 29.586 29.586 29.317 0.269 RESID 163 (E): H 7.889 7.889 8.373 -0.484 RESID 164 (A): N 121.791 121.791 120.534 1.257 RESID 164 (A): HA 4.162 4.162 4.184 -0.022 RESID 164 (A): C 176.384 176.384 178.237 -1.853 RESID 164 (A): CA 52.656 52.656 52.954 -0.298 RESID 164 (A): CB 18.655 18.655 19.134 -0.479 RESID 164 (A): H 7.586 7.586 7.509 0.077 RESID 165 (L): N 119.834 119.834 120.014 -0.180 RESID 165 (L): HA 4.221 4.221 4.146 0.075 RESID 165 (L): C 179.010 179.010 176.390 2.620 RESID 165 (L): CA 54.951 54.951 55.260 -0.309 RESID 165 (L): CB 41.906 41.906 42.788 -0.882 RESID 165 (L): H 7.675 7.675 7.304 0.371 N HA C CA CB H RESID 3 (S): -3.498 -0.254 ----- 0.579 0.100 -0.333 RESID 4 (G): -3.828 ----- -0.524 0.360 ----- -0.237 RESID 5 (F): -0.314 -0.324 -0.317 0.511 -1.545 0.269 RESID 6 (Q): 1.875 -0.512 0.421 0.149 -0.949 -0.569 RESID 7 (L): 0.430 -0.803 0.645 0.706 -1.379 -0.443 RESID 8 (R): 0.688 -0.519 1.542 0.145 -1.159 -0.610 RESID 9 (G): 0.715 ----- 1.409 0.400 ----- 0.011 RESID 10 (L): 0.112 -0.389 0.726 -0.307 0.385 0.265 RESID 11 (G): -5.412 ----- 0.230 0.064 ----- -0.410 RESID 12 (D): 0.613 -0.431 -0.722 1.139 -1.065 -0.177 RESID 13 (A): -0.336 -0.318 1.146 0.093 -0.605 -0.746 RESID 14 (Q): 1.235 -0.124 1.047 0.299 -1.405 -0.290 RESID 15 (F): 6.723 -0.413 -0.715 -0.508 0.127 0.709 RESID 16 (A): 3.524 0.458 1.958 -1.260 2.242 0.562 RESID 17 (L): -4.107 -0.348 -1.655 0.445 1.490 -0.285 RESID 18 (K): -2.230 0.046 1.215 -1.880 0.129 0.042 RESID 19 (E): 0.153 -0.143 -0.460 -0.488 -0.538 0.021 RESID 20 (I): -2.448 -0.382 -2.124 -0.275 -0.660 0.308 RESID 21 (D): -2.225 -0.194 1.375 -0.506 -0.638 -0.720 RESID 22 (V): -0.551 0.643 -0.155 -0.244 0.818 -0.669 RESID 23 (S): -3.876 -0.385 1.298 -0.022 -1.720 0.711 RESID 24 (A): ----- -0.204 ----- 0.624 1.504 0.174 RESID 25 (R): -0.255 0.056 ----- ----- ----- -0.026 RESID 27 (A): ----- -0.041 ----- -0.026 -0.462 -0.439 RESID 28 (Y): 2.045 -0.306 ----- 0.124 -1.505 0.352 RESID 29 (G): 12.311 ----- ----- -6.330 ----- -0.702 RESID 30 (P): ----- -0.343 ----- 2.257 -0.855 ----- RESID 31 (T): 0.801 -0.609 ----- 1.570 -1.169 -0.984 RESID 32 (V): ----- -0.626 ----- 1.870 0.190 ----- RESID 33 (R): -0.733 ----- ----- ----- ----- -0.281 RESID 35 (L): 2.910 -0.095 ----- -0.503 -0.208 1.004 RESID 36 (K): -0.535 -0.310 -1.004 1.594 -0.007 0.681 RESID 37 (E): -2.569 -0.064 -0.279 -0.108 0.035 0.057 RESID 38 (T): -1.317 -0.151 0.520 0.036 -0.411 0.195 RESID 39 (L): 0.833 -0.234 1.194 0.043 -1.019 0.019 RESID 40 (E): 1.126 -0.005 -1.827 ----- ----- 0.172 RESID 41 (N): 0.924 -0.133 0.223 0.371 -0.477 0.286 RESID 42 (S): -0.301 -0.019 -0.858 0.274 0.358 -0.041 RESID 43 (G): -1.099 ----- -0.414 0.038 ----- 0.043 RESID 44 (V): 0.581 0.036 -0.683 -1.592 0.251 0.209 RESID 45 (K): -0.076 -0.285 0.482 0.495 -0.933 -0.642 RESID 46 (V): 6.990 -0.083 0.973 0.397 -2.272 0.016 RESID 47 (T): 3.095 -0.059 -1.473 -0.679 -2.377 0.078 RESID 48 (S): 4.598 -0.510 ----- 0.004 -1.171 -0.016 RESID 49 (N): -1.639 -0.149 ----- -0.263 -0.567 0.123 RESID 50 (A): 1.128 -0.360 -1.787 -0.190 -0.591 -0.557 RESID 51 (P): ----- -0.203 ----- -0.275 -0.951 ----- RESID 52 (Y): -3.297 -0.153 -0.031 -0.642 -1.160 -0.908 RESID 53 (H): -3.393 -0.028 -0.106 -1.423 -3.501 -0.249 RESID 54 (L): -0.781 -0.290 -1.303 0.716 -1.784 1.006 RESID 55 (V): 2.043 -0.144 1.392 -1.026 0.541 0.661 RESID 56 (L): -2.424 -0.281 -1.488 -1.006 -1.619 -0.012 RESID 57 (V): -0.318 -0.241 -0.356 -0.091 0.318 -0.472 RESID 58 (R): -1.831 -0.094 -0.216 1.369 -0.310 -0.165 RESID 59 (E): -0.076 -0.298 -0.357 -0.261 0.635 -0.570 RESID 60 (D): -2.155 0.096 0.497 0.319 0.681 -0.350 RESID 61 (N): 2.746 0.334 ----- -0.769 1.110 0.133 RESID 62 (Q): -2.504 0.805 0.024 ----- ----- -0.126 RESID 63 (Q): 3.040 0.575 -0.871 -0.254 1.641 0.066 RESID 64 (R): -2.371 0.079 0.332 ----- ----- 0.055 RESID 65 (T): 3.324 -0.665 -0.329 1.427 -1.218 0.443 RESID 66 (V): 4.876 -0.169 -0.659 0.940 0.791 -0.208 RESID 67 (S): 2.479 0.137 0.192 -1.307 0.329 0.171 RESID 68 (Y): 1.276 0.136 0.972 -0.438 0.539 -0.271 RESID 69 (T): -6.268 -0.126 0.406 0.896 0.953 0.194 RESID 70 (G): -6.472 ----- 0.538 0.439 ----- -0.546 RESID 71 (S): -4.523 -0.360 0.026 1.049 -1.695 -0.203 RESID 72 (A): 0.931 0.175 0.619 0.086 0.753 -0.385 RESID 73 (R): -5.757 -0.209 0.155 0.929 -0.523 -0.064 RESID 74 (G): -0.473 ----- -1.486 ----- ----- -0.442 RESID 75 (A): 0.889 0.181 ----- -0.327 1.260 -0.082 RESID 76 (E): -3.973 -0.174 -0.142 ----- ----- -0.041 RESID 77 (F): -1.335 0.336 -1.460 -0.875 1.099 0.365 RESID 78 (E): 1.110 0.734 0.236 -0.571 3.457 1.851 RESID 79 (L): 7.112 0.487 -0.505 -0.721 -0.394 0.975 RESID 80 (T): -3.818 0.183 0.600 0.234 0.133 0.517 RESID 81 (N): 2.490 0.163 -0.925 -0.467 -0.615 -0.314 RESID 82 (T): -0.665 0.243 1.322 -1.147 0.682 -0.052 RESID 83 (I): -5.018 0.051 0.247 0.901 2.649 -0.220 RESID 84 (N): 0.371 0.263 -0.151 -0.408 -0.381 -0.061 RESID 85 (Y): 1.512 0.146 -1.149 -0.329 0.324 0.168 RESID 86 (E): -0.667 0.066 0.817 -0.632 -1.199 0.668 RESID 87 (I): -4.324 -0.010 -0.109 1.112 -0.601 -0.620 RESID 88 (V): 1.782 0.034 0.423 -0.198 2.093 0.686 RESID 89 (G): -0.695 ----- 0.068 -0.400 ----- -0.131 RESID 90 (A): 3.868 -0.147 1.776 1.184 -1.568 0.149 RESID 91 (N): -1.393 -0.195 -0.619 0.044 0.211 -0.077 RESID 92 (D): -4.360 -0.397 -0.207 0.323 -1.379 -0.063 RESID 93 (L): -1.411 -0.359 -0.101 -0.397 -0.927 -0.661 RESID 94 (V): -0.460 -0.415 0.009 0.114 -0.542 -0.000 RESID 95 (L): -1.533 -0.279 0.693 -0.091 -1.199 0.295 RESID 96 (M): -2.475 -0.213 -0.180 -0.161 0.693 -0.116 RESID 97 (S): -2.706 -0.114 -0.268 -0.333 -1.361 -0.109 RESID 98 (N): 2.244 -0.283 -0.077 -0.229 0.999 -0.096 RESID 99 (Q): 0.104 0.600 0.993 -0.360 0.146 1.019 RESID 100 (V): 0.831 0.105 -0.749 -0.866 -0.441 0.043 RESID 101 (Q): 0.328 0.146 -0.750 0.463 1.434 0.333 RESID 102 (V): 6.704 -0.080 -1.266 -0.151 -0.940 0.354 RESID 103 (Q): -0.362 0.577 0.241 -0.453 3.189 -0.113 RESID 104 (K): -3.069 0.125 0.462 -0.549 2.030 0.666 RESID 105 (V): 1.105 1.079 1.216 0.240 -0.672 0.113 RESID 106 (Y): 1.018 0.168 -3.705 -1.189 2.034 0.523 RESID 107 (V): -1.133 0.314 ----- ----- ----- -0.509 RESID 108 (H): -1.554 -0.231 -0.805 1.054 0.636 0.029 RESID 109 (D): -0.342 -0.131 0.324 -1.178 -0.954 -0.187 RESID 110 (E): 3.415 -0.247 -1.846 -1.858 -0.651 -0.174 RESID 111 (N): -0.752 -0.016 -1.080 -1.058 0.366 0.037 RESID 112 (N): 0.293 -0.136 -0.570 0.857 0.817 -0.715 RESID 113 (L): 3.176 0.335 0.851 -0.591 -0.655 1.127 RESID 114 (I): 2.515 -0.147 -0.916 -0.961 -0.357 0.153 RESID 115 (G): 1.777 ----- -0.832 -1.371 ----- -0.276 RESID 116 (S): 0.416 0.194 -0.652 -0.907 0.165 0.157 RESID 117 (D): 0.961 0.045 0.736 -0.375 -0.824 0.745 RESID 118 (Q): 3.301 -0.035 -2.270 0.406 -0.432 0.306 RESID 119 (E): 0.033 -0.285 0.426 1.386 0.130 0.219 RESID 120 (A): -0.939 -0.156 0.632 -0.021 -0.047 0.088 RESID 121 (A): -0.355 -0.091 -3.054 0.452 -0.430 -0.021 RESID 122 (Q): 1.188 -0.089 ----- 0.180 -0.663 -0.455 RESID 123 (L): 1.077 -0.239 0.264 0.599 0.270 0.363 RESID 124 (R): -2.633 -0.238 1.138 1.125 0.077 -0.242 RESID 125 (S): 1.734 -0.224 2.763 -2.498 -0.539 -0.390 RESID 126 (E): 1.539 -0.205 ----- ----- ----- 0.447 RESID 127 (M): -0.236 -0.435 ----- ----- ----- 0.568 RESID 129 (R): -1.095 -0.214 ----- ----- ----- -0.560 RESID 130 (D): -0.353 -0.090 ----- -0.307 0.390 0.471 RESID 131 (L): 0.705 -0.139 ----- ----- ----- 0.627 RESID 132 (I): 0.960 -0.318 ----- 0.701 -0.081 0.750 RESID 133 (Q): 1.994 -0.095 ----- 0.424 -0.368 0.375 RESID 134 (Q): 1.168 -0.254 ----- 2.130 0.736 0.436 RESID 135 (L): -0.383 -0.431 -0.528 0.817 -0.185 -0.042 RESID 136 (S): -1.607 -0.128 ----- 0.585 0.041 0.165 RESID 137 (M): -3.247 0.004 2.015 -0.263 -0.186 0.444 RESID 138 (R): 0.558 -0.093 0.749 -0.042 -0.379 0.014 RESID 139 (L): 0.569 -0.203 0.128 -0.790 0.380 -0.202 RESID 140 (Q): 0.019 -1.038 -1.027 0.454 -0.483 0.185 RESID 141 (A): -4.577 -0.316 0.962 0.472 -0.521 -0.609 RESID 142 (L): -4.411 -0.078 1.024 0.739 -0.181 -0.168 RESID 143 (T): -3.748 0.003 -0.396 -0.922 -0.078 -0.694 RESID 144 (P): ----- -0.123 ----- -0.253 0.046 ----- RESID 145 (A): -3.192 0.088 ----- -0.334 -0.169 -0.367 RESID 146 (Q): 0.609 -0.049 1.159 -0.224 0.253 0.115 RESID 147 (L): 1.655 -0.125 -0.823 0.349 -1.074 -0.040 RESID 148 (D): 0.027 0.051 1.053 -0.898 -1.014 0.348 RESID 149 (E): 1.310 0.079 -0.380 -0.296 -0.470 -0.799 RESID 150 (A): -0.154 0.192 1.091 -0.463 -0.591 -0.085 RESID 151 (Q): 1.679 -0.203 -0.436 0.778 -0.354 0.743 RESID 152 (R): -0.234 0.150 1.917 0.029 -0.133 0.129 RESID 153 (Q): 0.551 -0.069 0.606 0.131 0.043 -0.147 RESID 154 (A): 0.254 0.123 1.298 -0.116 0.562 0.486 RESID 155 (E): 1.264 -0.143 2.551 -0.206 -0.234 0.440 RESID 156 (A): -0.317 -0.017 1.331 -0.477 -0.756 0.003 RESID 157 (K): -0.096 0.023 -0.085 -0.025 -0.570 -0.392 RESID 158 (A): 0.080 -0.049 ----- -0.242 -0.620 -0.510 RESID 159 (K): -0.907 -0.042 ----- -0.239 0.134 -0.090 RESID 160 (A): -0.301 0.064 ----- -0.882 -0.138 -0.735 RESID 161 (E): 0.580 -0.047 ----- -0.611 -0.083 0.146 RESID 162 (A): -0.703 -0.068 0.259 -0.936 -0.138 0.369 RESID 163 (E): -0.198 -0.015 -3.635 -1.084 0.269 -0.484 RESID 164 (A): 1.257 -0.022 -1.853 -0.298 -0.479 0.077 RESID 165 (L): -0.180 0.075 2.620 -0.309 -0.882 0.371 DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 154 Average Difference: 0.063 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 169 Average Difference: 0.068 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 127 Average Difference: -0.006 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 149 Average Difference: 0.093 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 141 Average Difference: 0.168 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 156 Average Difference: -0.019 +/- 0.456 ppm