For BMRB entry 25104: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 115.497 -4.236 RESID 2 (V): HA 4.126 4.126 3.726 0.400 RESID 2 (V): C 176.404 176.404 173.938 2.466 RESID 2 (V): CA 61.417 61.417 63.214 -1.797 RESID 2 (V): CB 33.763 33.763 30.574 3.189 RESID 2 (V): H 8.447 8.447 8.334 0.113 RESID 3 (N): N 126.056 126.056 119.718 6.338 RESID 3 (N): HA 5.205 5.205 5.166 0.039 RESID 3 (N): CA 50.987 50.987 51.351 -0.364 RESID 3 (N): CB 38.031 38.031 39.276 -1.245 RESID 3 (N): H 8.666 8.666 7.965 0.701 RESID 4 (P): HA 4.818 4.818 4.519 0.299 RESID 4 (P): C 176.242 176.242 175.986 0.256 RESID 4 (P): CA 62.832 62.832 62.645 0.187 RESID 4 (P): CB 33.162 33.162 32.742 0.420 RESID 5 (T): N 115.265 115.265 120.224 -4.959 RESID 5 (T): HA 5.759 5.759 5.207 0.552 RESID 5 (T): C 176.483 176.483 174.486 1.997 RESID 5 (T): CA 60.867 60.867 62.217 -1.350 RESID 5 (T): CB 71.050 71.050 69.871 1.179 RESID 5 (T): H 8.787 8.787 7.959 0.828 RESID 6 (V): N 120.640 120.640 122.077 -1.437 RESID 6 (V): HA 5.379 5.379 4.510 0.869 RESID 6 (V): C 174.710 174.710 173.819 0.891 RESID 6 (V): CA 58.881 58.881 60.915 -2.034 RESID 6 (V): CB 36.180 36.180 33.166 3.014 RESID 6 (V): H 8.805 8.805 8.556 0.249 RESID 7 (F): N 119.359 119.359 127.772 -8.413 RESID 7 (F): HA 5.948 5.948 4.945 1.003 RESID 7 (F): C 173.634 173.634 173.316 0.318 RESID 7 (F): CA 55.925 55.925 56.019 -0.094 RESID 7 (F): CB 43.166 43.166 41.993 1.173 RESID 7 (F): H 8.995 8.995 8.431 0.564 RESID 8 (F): N 117.097 117.097 123.484 -6.387 RESID 8 (F): HA 5.367 5.367 5.013 0.354 RESID 8 (F): C 176.000 176.000 174.051 1.949 RESID 8 (F): CA 53.460 53.460 55.658 -2.199 RESID 8 (F): CB 42.791 42.791 43.470 -0.679 RESID 8 (F): H 9.571 9.571 8.216 1.355 RESID 9 (D): N 124.287 124.287 122.224 2.063 RESID 9 (D): HA 5.585 5.585 5.035 0.550 RESID 9 (D): C 176.286 176.286 174.806 1.480 RESID 9 (D): CA 54.831 54.831 53.908 0.923 RESID 9 (D): CB 41.366 41.366 43.056 -1.690 RESID 9 (D): H 9.301 9.301 8.715 0.586 RESID 10 (I): N 124.286 124.286 123.861 0.425 RESID 10 (I): HA 5.213 5.213 4.213 1.000 RESID 10 (I): C 177.031 177.031 174.323 2.708 RESID 10 (I): CA 58.233 58.233 59.204 -0.971 RESID 10 (I): CB 37.769 37.769 37.163 0.606 RESID 10 (I): H 9.059 9.059 8.276 0.783 RESID 11 (A): N 132.503 132.503 130.890 1.613 RESID 11 (A): HA 5.216 5.216 5.131 0.085 RESID 11 (A): C 175.928 175.928 175.321 0.607 RESID 11 (A): CA 50.948 50.948 50.329 0.619 RESID 11 (A): CB 22.804 22.804 22.148 0.656 RESID 11 (A): H 9.642 9.642 8.782 0.860 RESID 12 (V): N 118.551 118.551 124.256 -5.705 RESID 12 (V): HA 4.578 4.578 4.022 0.556 RESID 12 (V): C 177.347 177.347 175.802 1.545 RESID 12 (V): CA 60.457 60.457 62.054 -1.597 RESID 12 (V): CB 33.301 33.301 32.287 1.014 RESID 12 (V): H 8.984 8.984 8.393 0.591 RESID 13 (D): N 131.009 131.009 127.955 3.054 RESID 13 (D): HA 4.359 4.359 4.212 0.147 RESID 13 (D): C 176.795 176.795 176.456 0.339 RESID 13 (D): CA 55.880 55.880 55.382 0.498 RESID 13 (D): CB 39.999 39.999 39.015 0.984 RESID 13 (D): H 9.868 9.868 9.109 0.759 RESID 14 (G): N 101.848 101.848 103.767 -1.919 RESID 14 (G): C 174.700 174.700 174.525 0.175 RESID 14 (G): CA 45.303 45.303 45.183 0.120 RESID 14 (G): H 8.578 8.578 8.276 0.302 RESID 15 (E): N 123.331 123.331 122.725 0.606 RESID 15 (E): HA 4.891 4.891 4.644 0.247 RESID 15 (E): CA 52.932 52.932 53.260 -0.328 RESID 15 (E): CB 30.468 30.468 29.694 0.774 RESID 15 (E): H 8.086 8.086 7.676 0.410 RESID 16 (P): HA 4.240 4.240 4.467 -0.227 RESID 16 (P): C 177.072 177.072 176.323 0.749 RESID 16 (P): CA 64.838 64.838 63.325 1.513 RESID 16 (P): CB 32.368 32.368 31.744 0.624 RESID 17 (L): N 126.051 126.051 125.769 0.282 RESID 17 (L): HA 4.739 4.739 4.409 0.330 RESID 17 (L): C 176.975 176.975 176.512 0.463 RESID 17 (L): CA 55.511 55.511 55.413 0.098 RESID 17 (L): CB 44.257 44.257 43.137 1.120 RESID 17 (L): H 9.237 9.237 8.448 0.789 RESID 18 (G): N 102.496 102.496 105.441 -2.945 RESID 18 (G): C 170.997 170.997 171.471 -0.474 RESID 18 (G): CA 44.713 44.713 44.986 -0.273 RESID 18 (G): H 7.303 7.303 7.683 -0.380 RESID 19 (R): N 121.330 121.330 119.065 2.265 RESID 19 (R): HA 5.665 5.665 4.604 1.061 RESID 19 (R): C 176.011 176.011 174.207 1.804 RESID 19 (R): CA 55.106 55.106 55.340 -0.234 RESID 19 (R): CB 33.587 33.587 33.374 0.213 RESID 19 (R): H 8.348 8.348 8.318 0.030 RESID 20 (V): N 126.859 126.859 123.164 3.695 RESID 20 (V): HA 4.650 4.650 4.742 -0.092 RESID 20 (V): C 174.836 174.836 174.563 0.273 RESID 20 (V): CA 59.966 59.966 60.750 -0.784 RESID 20 (V): CB 35.034 35.034 35.249 -0.215 RESID 20 (V): H 9.400 9.400 8.172 1.228 RESID 21 (S): N 120.319 120.319 120.385 -0.066 RESID 21 (S): HA 5.565 5.565 5.422 0.143 RESID 21 (S): C 174.694 174.694 173.918 0.776 RESID 21 (S): CA 55.462 55.462 56.199 -0.737 RESID 21 (S): CB 66.546 66.546 65.645 0.901 RESID 21 (S): H 8.791 8.791 8.357 0.434 RESID 22 (F): N 119.239 119.239 120.772 -1.533 RESID 22 (F): HA 5.279 5.279 5.153 0.126 RESID 22 (F): C 176.190 176.190 174.972 1.218 RESID 22 (F): CA 55.882 55.882 56.737 -0.855 RESID 22 (F): CB 42.673 42.673 42.257 0.416 RESID 22 (F): H 9.553 9.553 9.170 0.383 RESID 23 (E): N 123.308 123.308 123.295 0.013 RESID 23 (E): HA 4.797 4.797 4.425 0.372 RESID 23 (E): C 175.673 175.673 175.329 0.344 RESID 23 (E): CA 55.119 55.119 54.943 0.176 RESID 23 (E): CB 32.058 32.058 29.928 2.130 RESID 23 (E): H 8.791 8.791 8.800 -0.009 RESID 24 (L): N 122.539 122.539 126.927 -4.388 RESID 24 (L): HA 4.749 4.749 4.532 0.217 RESID 24 (L): C 178.229 178.229 177.057 1.172 RESID 24 (L): CA 51.899 51.899 54.191 -2.292 RESID 24 (L): CB 43.248 43.248 42.332 0.916 RESID 24 (L): H 8.198 8.198 8.634 -0.436 RESID 25 (F): N 124.715 124.715 123.427 1.288 RESID 25 (F): HA 5.171 5.171 4.869 0.302 RESID 25 (F): C 177.485 177.485 175.628 1.857 RESID 25 (F): CA 54.699 54.699 57.126 -2.427 RESID 25 (F): CB 36.100 36.100 36.726 -0.626 RESID 25 (F): H 8.864 8.864 9.192 -0.328 RESID 26 (A): N 128.663 128.663 125.813 2.850 RESID 26 (A): HA 3.838 3.838 4.166 -0.328 RESID 26 (A): C 177.291 177.291 178.038 -0.747 RESID 26 (A): CA 54.316 54.316 54.325 -0.009 RESID 26 (A): CB 19.002 19.002 18.538 0.464 RESID 26 (A): H 8.480 8.480 7.979 0.501 RESID 27 (D): N 114.191 114.191 116.382 -2.191 RESID 27 (D): HA 4.197 4.197 4.489 -0.292 RESID 27 (D): C 177.976 177.976 177.030 0.946 RESID 27 (D): CA 55.410 55.410 55.561 -0.151 RESID 27 (D): CB 38.821 38.821 40.427 -1.606 RESID 27 (D): H 9.145 9.145 8.646 0.499 RESID 28 (K): N 118.107 118.107 118.677 -0.570 RESID 28 (K): HA 4.599 4.599 4.429 0.170 RESID 28 (K): C 177.840 177.840 177.046 0.794 RESID 28 (K): CA 56.262 56.262 57.370 -1.108 RESID 28 (K): CB 36.006 36.006 35.237 0.769 RESID 28 (K): H 7.569 7.569 7.688 -0.119 RESID 29 (V): N 114.551 114.551 114.764 -0.213 RESID 29 (V): HA 4.487 4.487 4.978 -0.491 RESID 29 (V): CA 58.309 58.309 58.731 -0.422 RESID 29 (V): CB 32.078 32.078 32.451 -0.373 RESID 29 (V): H 8.364 8.364 8.190 0.174 RESID 30 (P): HA 4.450 4.450 4.274 0.176 RESID 30 (P): C 181.892 181.892 178.612 3.280 RESID 30 (P): CA 66.227 66.227 65.810 0.417 RESID 30 (P): CB 31.547 31.547 32.182 -0.635 RESID 31 (K): N 123.785 123.785 120.171 3.614 RESID 31 (K): HA 4.105 4.105 4.064 0.041 RESID 31 (K): C 182.749 182.749 178.505 4.244 RESID 31 (K): CA 61.057 61.057 59.991 1.066 RESID 31 (K): CB 32.468 32.468 31.862 0.606 RESID 31 (K): H 10.684 10.684 8.618 2.066 RESID 32 (T): N 124.002 124.002 113.108 10.894 RESID 32 (T): HA 4.034 4.034 4.224 -0.190 RESID 32 (T): C 178.673 178.673 176.216 2.457 RESID 32 (T): CA 67.526 67.526 66.606 0.921 RESID 32 (T): CB 68.705 68.705 68.245 0.460 RESID 32 (T): H 10.320 10.320 8.241 2.079 RESID 33 (A): N 125.616 125.616 124.206 1.410 RESID 33 (A): HA 4.092 4.092 4.176 -0.084 RESID 33 (A): C 179.174 179.174 178.861 0.313 RESID 33 (A): CA 55.972 55.972 55.096 0.876 RESID 33 (A): CB 18.414 18.414 18.321 0.093 RESID 33 (A): H 9.311 9.311 7.849 1.462 RESID 34 (E): N 117.376 117.376 119.044 -1.668 RESID 34 (E): HA 4.556 4.556 3.900 0.656 RESID 34 (E): C 178.418 178.418 178.449 -0.031 RESID 34 (E): CA 58.238 58.238 59.280 -1.042 RESID 34 (E): CB 28.181 28.181 29.625 -1.444 RESID 34 (E): H 8.069 8.069 8.066 0.003 RESID 35 (N): N 115.722 115.722 118.913 -3.191 RESID 35 (N): HA 4.108 4.108 4.347 -0.239 RESID 35 (N): C 175.568 175.568 177.160 -1.592 RESID 35 (N): CA 56.768 56.768 56.297 0.471 RESID 35 (N): CB 39.644 39.644 38.061 1.583 RESID 35 (N): H 7.193 7.193 7.956 -0.763 RESID 36 (F): N 117.929 117.929 119.667 -1.738 RESID 36 (F): HA 4.158 4.158 4.086 0.072 RESID 36 (F): C 179.707 179.707 177.448 2.259 RESID 36 (F): CA 61.589 61.589 60.559 1.030 RESID 36 (F): CB 39.948 39.948 38.824 1.124 RESID 36 (F): H 7.065 7.065 7.350 -0.285 RESID 37 (R): N 121.048 121.048 120.766 0.282 RESID 37 (R): HA 3.685 3.685 3.935 -0.250 RESID 37 (R): C 179.000 179.000 178.112 0.888 RESID 37 (R): CA 60.515 60.515 59.557 0.958 RESID 37 (R): CB 29.880 29.880 30.257 -0.377 RESID 37 (R): H 8.975 8.975 7.947 1.028 RESID 38 (A): N 119.232 119.232 121.341 -2.109 RESID 38 (A): HA 4.126 4.126 4.483 -0.357 RESID 38 (A): C 183.365 183.365 179.460 3.905 RESID 38 (A): CA 54.477 54.477 54.155 0.322 RESID 38 (A): CB 18.405 18.405 18.647 -0.242 RESID 38 (A): H 8.741 8.741 8.011 0.730 RESID 39 (L): N 120.723 120.723 118.826 1.897 RESID 39 (L): HA 3.800 3.800 4.243 -0.443 RESID 39 (L): C 180.481 180.481 178.826 1.655 RESID 39 (L): CA 57.268 57.268 57.814 -0.546 RESID 39 (L): CB 41.218 41.218 41.633 -0.415 RESID 39 (L): H 8.212 8.212 7.719 0.493 RESID 40 (S): N 119.210 119.210 114.371 4.839 RESID 40 (S): HA 4.341 4.341 4.341 0.000 RESID 40 (S): C 175.380 175.380 176.656 -1.276 RESID 40 (S): CA 62.924 62.924 61.497 1.427 RESID 40 (S): CB 62.992 62.992 63.299 -0.307 RESID 40 (S): H 7.938 7.938 8.136 -0.198 RESID 41 (T): N 108.556 108.556 112.731 -4.175 RESID 41 (T): HA 4.508 4.508 4.257 0.251 RESID 41 (T): C 179.088 179.088 176.123 2.965 RESID 41 (T): CA 62.492 62.492 63.551 -1.060 RESID 41 (T): CB 69.663 69.663 69.073 0.590 RESID 41 (T): H 8.017 8.017 7.762 0.255 RESID 42 (G): N 108.433 108.433 110.267 -1.834 RESID 42 (G): C 178.676 178.676 175.893 2.783 RESID 42 (G): CA 45.840 45.840 46.021 -0.181 RESID 42 (G): H 7.621 7.621 7.723 -0.102 RESID 43 (E): N 118.777 118.777 119.528 -0.751 RESID 43 (E): HA 4.171 4.171 4.130 0.041 RESID 43 (E): C 177.458 177.458 177.379 0.079 RESID 43 (E): CA 58.580 58.580 57.410 1.170 RESID 43 (E): H 8.049 8.049 8.005 0.044 RESID 44 (K): N 118.526 118.526 116.816 1.710 RESID 44 (K): HA 4.342 4.342 4.284 0.058 RESID 44 (K): C 177.590 177.590 176.456 1.134 RESID 44 (K): CA 54.405 54.405 54.611 -0.206 RESID 44 (K): CB 30.488 30.488 31.993 -1.505 RESID 44 (K): H 9.123 9.123 7.442 1.681 RESID 45 (G): N 105.553 105.553 107.619 -2.066 RESID 45 (G): C 173.518 173.518 173.923 -0.405 RESID 45 (G): CA 44.612 44.612 45.369 -0.757 RESID 45 (G): H 7.970 7.970 7.606 0.364 RESID 46 (F): N 113.753 113.753 118.728 -4.975 RESID 46 (F): HA 4.678 4.678 4.552 0.126 RESID 46 (F): C 173.684 173.684 175.994 -2.310 RESID 46 (F): CA 54.077 54.077 56.856 -2.779 RESID 46 (F): CB 39.658 39.658 40.682 -1.024 RESID 46 (F): H 6.469 6.469 7.177 -0.708 RESID 47 (G): N 104.722 104.722 108.892 -4.170 RESID 47 (G): C 172.446 172.446 175.118 -2.672 RESID 47 (G): CA 45.601 45.601 45.654 -0.053 RESID 47 (G): H 7.756 7.756 8.237 -0.481 RESID 48 (Y): N 113.796 113.796 120.560 -6.764 RESID 48 (Y): HA 4.270 4.270 4.202 0.068 RESID 48 (Y): C 178.924 178.924 175.156 3.768 RESID 48 (Y): CA 57.365 57.365 59.281 -1.916 RESID 48 (Y): CB 38.832 38.832 37.090 1.742 RESID 48 (Y): H 6.948 6.948 8.174 -1.226 RESID 49 (K): N 124.858 124.858 124.158 0.700 RESID 49 (K): HA 3.655 3.655 4.477 -0.822 RESID 49 (K): C 178.388 178.388 177.018 1.370 RESID 49 (K): CA 61.018 61.018 55.196 5.822 RESID 49 (K): CB 31.484 31.484 34.613 -3.129 RESID 49 (K): H 8.493 8.493 7.850 0.643 RESID 50 (G): N 117.833 117.833 115.115 2.718 RESID 50 (G): C 175.259 175.259 174.594 0.665 RESID 50 (G): CA 45.495 45.495 45.637 -0.142 RESID 50 (G): H 9.509 9.509 8.428 1.081 RESID 51 (S): N 116.413 116.413 116.555 -0.142 RESID 51 (S): HA 4.516 4.516 4.479 0.037 RESID 51 (S): C 172.808 172.808 175.410 -2.602 RESID 51 (S): CA 59.043 59.043 58.546 0.497 RESID 51 (S): CB 63.781 63.781 63.522 0.259 RESID 51 (S): H 8.436 8.436 8.000 0.436 RESID 52 (C): N 115.156 115.156 127.000 -11.844 RESID 52 (C): HA 5.932 5.932 5.216 0.716 RESID 52 (C): C 177.437 177.437 174.779 2.658 RESID 52 (C): CA 55.998 55.998 56.536 -0.538 RESID 52 (C): CB 31.953 31.953 27.655 4.298 RESID 52 (C): H 9.875 9.875 8.736 1.139 RESID 53 (F): N 123.068 123.068 125.780 -2.712 RESID 53 (F): HA 4.899 4.899 4.331 0.568 RESID 53 (F): C 175.886 175.886 176.016 -0.130 RESID 53 (F): CA 58.389 58.389 58.200 0.189 RESID 53 (F): CB 39.535 39.535 36.481 3.054 RESID 53 (F): H 8.732 8.732 9.183 -0.451 RESID 54 (H): N 120.227 120.227 117.333 2.894 RESID 54 (H): HA 4.763 4.763 4.813 -0.050 RESID 54 (H): C 176.409 176.409 175.458 0.951 RESID 54 (H): CA 57.323 57.323 55.537 1.786 RESID 54 (H): CB 31.542 31.542 30.806 0.736 RESID 54 (H): H 7.696 7.696 7.594 0.102 RESID 55 (R): N 123.202 123.202 121.601 1.601 RESID 55 (R): HA 5.118 5.118 5.423 -0.305 RESID 55 (R): C 174.511 174.511 173.593 0.918 RESID 55 (R): CA 54.913 54.913 55.074 -0.161 RESID 55 (R): CB 33.805 33.805 31.976 1.829 RESID 55 (R): H 7.089 7.089 7.310 -0.221 RESID 56 (I): N 126.621 126.621 126.240 0.381 RESID 56 (I): HA 4.659 4.659 4.835 -0.176 RESID 56 (I): C 174.633 174.633 174.087 0.546 RESID 56 (I): CA 61.585 61.585 60.371 1.214 RESID 56 (I): CB 41.452 41.452 42.388 -0.936 RESID 56 (I): H 9.201 9.201 8.126 1.075 RESID 57 (I): N 127.965 127.965 125.131 2.834 RESID 57 (I): HA 5.248 5.248 5.173 0.075 RESID 57 (I): CA 57.685 57.685 57.544 0.141 RESID 57 (I): CB 40.236 40.236 41.366 -1.130 RESID 57 (I): H 8.753 8.753 8.933 -0.180 RESID 58 (P): HA 4.382 4.382 4.395 -0.013 RESID 58 (P): C 178.669 178.669 177.779 0.890 RESID 58 (P): CA 63.086 63.086 63.405 -0.319 RESID 58 (P): CB 31.996 31.996 31.778 0.218 RESID 59 (G): N 114.176 114.176 111.930 2.246 RESID 59 (G): C 173.281 173.281 173.577 -0.296 RESID 59 (G): CA 45.259 45.259 45.995 -0.736 RESID 59 (G): H 9.752 9.752 8.814 0.938 RESID 60 (F): N 119.241 119.241 118.384 0.857 RESID 60 (F): HA 5.153 5.153 4.987 0.166 RESID 60 (F): C 174.401 174.401 173.101 1.300 RESID 60 (F): CA 56.867 56.867 58.039 -1.172 RESID 60 (F): CB 39.954 39.954 41.380 -1.426 RESID 60 (F): H 8.196 8.196 7.568 0.628 RESID 61 (M): N 111.262 111.262 118.171 -6.909 RESID 61 (M): HA 5.369 5.369 4.947 0.422 RESID 61 (M): C 175.163 175.163 173.091 2.072 RESID 61 (M): CA 55.062 55.062 54.498 0.564 RESID 61 (M): CB 35.010 35.010 36.059 -1.049 RESID 61 (M): H 8.128 8.128 8.304 -0.176 RESID 62 (C): N 114.848 114.848 122.441 -7.593 RESID 62 (C): HA 4.941 4.941 4.957 -0.016 RESID 62 (C): C 174.075 174.075 173.396 0.679 RESID 62 (C): CA 57.485 57.485 56.226 1.259 RESID 62 (C): CB 30.392 30.392 28.834 1.558 RESID 62 (C): H 8.501 8.501 8.889 -0.388 RESID 63 (Q): N 126.854 126.854 126.802 0.052 RESID 63 (Q): HA 5.410 5.410 4.826 0.584 RESID 63 (Q): C 175.024 175.024 174.457 0.567 RESID 63 (Q): CA 54.691 54.691 54.197 0.494 RESID 63 (Q): CB 30.529 30.529 31.971 -1.442 RESID 63 (Q): H 9.671 9.671 8.647 1.024 RESID 64 (G): N 110.745 110.745 111.798 -1.053 RESID 64 (G): C 174.113 174.113 171.986 2.127 RESID 64 (G): CA 44.788 44.788 42.401 2.387 RESID 64 (G): H 7.401 7.401 7.545 -0.144 RESID 65 (G): N 105.815 105.815 105.702 0.113 RESID 65 (G): C 176.175 176.175 171.578 4.597 RESID 65 (G): CA 46.659 46.659 45.616 1.043 RESID 65 (G): H 9.265 9.265 7.347 1.918 RESID 66 (D): N 123.911 123.911 118.385 5.526 RESID 66 (D): HA 4.337 4.337 5.197 -0.860 RESID 66 (D): C 177.105 177.105 175.399 1.706 RESID 66 (D): CA 51.592 51.592 52.014 -0.422 RESID 66 (D): CB 38.926 38.926 44.575 -5.649 RESID 66 (D): H 9.950 9.950 8.565 1.385 RESID 67 (F): N 116.285 116.285 120.122 -3.837 RESID 67 (F): HA 4.655 4.655 4.580 0.075 RESID 67 (F): C 175.240 175.240 175.879 -0.639 RESID 67 (F): CA 55.683 55.683 58.560 -2.877 RESID 67 (F): CB 39.480 39.480 40.251 -0.771 RESID 67 (F): H 6.660 6.660 8.891 -2.231 RESID 68 (T): N 109.280 109.280 118.593 -9.313 RESID 68 (T): HA 4.692 4.692 4.065 0.627 RESID 68 (T): C 176.514 176.514 174.307 2.207 RESID 68 (T): CA 61.962 61.962 63.329 -1.367 RESID 68 (T): CB 68.922 68.922 68.781 0.141 RESID 68 (T): H 7.400 7.400 7.780 -0.380 RESID 69 (R): N 122.125 122.125 125.710 -3.585 RESID 69 (R): HA 4.421 4.421 3.782 0.639 RESID 69 (R): CA 55.265 55.265 56.700 -1.435 RESID 69 (R): CB 31.727 31.727 28.658 3.069 RESID 69 (R): H 8.719 8.719 9.032 -0.313 RESID 70 (H): N 111.574 111.574 119.233 -7.659 RESID 70 (H): HA 4.451 4.451 4.151 0.300 RESID 70 (H): C 175.306 175.306 175.127 0.179 RESID 70 (H): CA 57.193 57.193 58.849 -1.655 RESID 70 (H): CB 28.587 28.587 29.728 -1.141 RESID 70 (H): H 6.865 6.865 7.629 -0.764 RESID 71 (N): N 112.710 112.710 117.473 -4.763 RESID 71 (N): HA 4.673 4.673 4.367 0.306 RESID 71 (N): C 176.752 176.752 175.541 1.211 RESID 71 (N): CA 52.366 52.366 53.506 -1.140 RESID 71 (N): CB 39.036 39.036 38.002 1.034 RESID 71 (N): H 7.594 7.594 7.906 -0.312 RESID 72 (G): N 110.452 110.452 113.640 -3.188 RESID 72 (G): C 176.669 176.669 174.342 2.327 RESID 72 (G): CA 44.887 44.887 46.191 -1.304 RESID 72 (G): H 9.642 9.642 8.482 1.160 RESID 73 (T): N 112.024 112.024 114.968 -2.944 RESID 73 (T): HA 4.541 4.541 4.344 0.197 RESID 73 (T): C 176.905 176.905 173.765 3.140 RESID 73 (T): CA 62.235 62.235 62.414 -0.179 RESID 73 (T): CB 70.677 70.677 71.256 -0.579 RESID 73 (T): H 7.967 7.967 7.112 0.855 RESID 74 (G): N 113.872 113.872 111.593 2.279 RESID 74 (G): C 176.149 176.149 174.491 1.658 RESID 74 (G): CA 45.126 45.126 45.994 -0.868 RESID 74 (G): H 8.711 8.711 8.357 0.354 RESID 75 (G): N 109.032 109.032 105.279 3.753 RESID 75 (G): C 173.012 173.012 173.900 -0.888 RESID 75 (G): CA 43.371 43.371 44.829 -1.458 RESID 75 (G): H 8.117 8.117 7.963 0.154 RESID 76 (K): N 115.705 115.705 120.656 -4.951 RESID 76 (K): HA 4.623 4.623 5.200 -0.577 RESID 76 (K): C 173.512 173.512 175.834 -2.322 RESID 76 (K): CA 55.975 55.975 55.868 0.107 RESID 76 (K): CB 34.648 34.648 33.342 1.306 RESID 76 (K): H 7.034 7.034 7.733 -0.699 RESID 77 (S): N 114.354 114.354 115.391 -1.037 RESID 77 (S): HA 5.240 5.240 4.499 0.741 RESID 77 (S): C 176.746 176.746 176.164 0.582 RESID 77 (S): CA 57.077 57.077 56.946 0.131 RESID 77 (S): CB 69.863 69.863 66.084 3.779 RESID 77 (S): H 7.793 7.793 8.350 -0.557 RESID 78 (I): N 111.394 111.394 116.201 -4.807 RESID 78 (I): HA 4.208 4.208 4.255 -0.047 RESID 78 (I): C 176.973 176.973 175.323 1.650 RESID 78 (I): CA 63.675 63.675 63.089 0.586 RESID 78 (I): CB 37.434 37.434 37.847 -0.413 RESID 78 (I): H 8.584 8.584 8.643 -0.059 RESID 79 (Y): N 120.757 120.757 118.291 2.466 RESID 79 (Y): HA 4.718 4.718 4.420 0.298 RESID 79 (Y): C 176.316 176.316 175.923 0.393 RESID 79 (Y): CA 56.216 56.216 58.030 -1.814 RESID 79 (Y): CB 38.891 38.891 37.993 0.898 RESID 79 (Y): H 8.058 8.058 7.822 0.236 RESID 80 (G): N 106.521 106.521 107.524 -1.003 RESID 80 (G): CA 46.021 46.021 45.025 0.996 RESID 80 (G): H 7.152 7.152 7.438 -0.286 RESID 81 (E): N 122.638 122.638 124.954 -2.316 RESID 81 (E): HA 4.008 4.008 3.997 0.011 RESID 81 (E): C 176.729 176.729 175.839 0.890 RESID 81 (E): CA 60.602 60.602 59.131 1.471 RESID 81 (E): CB 29.927 29.927 30.016 -0.089 RESID 81 (E): H 8.884 8.884 8.659 0.225 RESID 82 (K): N 112.369 112.369 113.178 -0.809 RESID 82 (K): HA 5.577 5.577 4.921 0.656 RESID 82 (K): C 176.495 176.495 175.165 1.330 RESID 82 (K): CA 53.906 53.906 55.369 -1.463 RESID 82 (K): CB 36.614 36.614 35.641 0.973 RESID 82 (K): H 7.845 7.845 7.719 0.126 RESID 83 (F): N 116.638 116.638 116.300 0.338 RESID 83 (F): HA 5.000 5.000 5.006 -0.006 RESID 83 (F): C 174.501 174.501 172.843 1.658 RESID 83 (F): CA 56.032 56.032 56.112 -0.080 RESID 83 (F): CB 41.258 41.258 41.941 -0.683 RESID 83 (F): H 9.184 9.184 9.094 0.090 RESID 84 (E): N 119.642 119.642 118.328 1.314 RESID 84 (E): HA 3.862 3.862 4.325 -0.463 RESID 84 (E): C 177.248 177.248 175.163 2.085 RESID 84 (E): CA 56.452 56.452 54.399 2.053 RESID 84 (E): CB 29.329 29.329 31.402 -2.073 RESID 84 (E): H 9.294 9.294 8.288 1.006 RESID 85 (D): N 118.870 118.870 121.558 -2.688 RESID 85 (D): HA 4.285 4.285 4.574 -0.289 RESID 85 (D): C 177.100 177.100 176.885 0.215 RESID 85 (D): CA 54.486 54.486 54.757 -0.271 RESID 85 (D): CB 40.954 40.954 41.499 -0.546 RESID 85 (D): H 8.609 8.609 8.321 0.288 RESID 86 (E): N 131.636 131.636 124.610 7.026 RESID 86 (E): HA 3.851 3.851 4.091 -0.240 RESID 86 (E): C 177.266 177.266 175.635 1.631 RESID 86 (E): CA 60.354 60.354 58.686 1.668 RESID 86 (E): CB 31.877 31.877 30.625 1.252 RESID 86 (E): H 9.474 9.474 8.870 0.604 RESID 87 (N): N 106.916 106.916 112.684 -5.768 RESID 87 (N): HA 4.187 4.187 4.476 -0.289 RESID 87 (N): C 171.751 171.751 173.649 -1.898 RESID 87 (N): CA 52.828 52.828 52.016 0.812 RESID 87 (N): CB 39.490 39.490 38.685 0.805 RESID 87 (N): H 7.084 7.084 7.653 -0.569 RESID 88 (F): N 113.116 113.116 121.084 -7.968 RESID 88 (F): HA 5.964 5.964 4.853 1.111 RESID 88 (F): C 178.688 178.688 175.698 2.990 RESID 88 (F): CA 55.847 55.847 56.363 -0.516 RESID 88 (F): CB 38.876 38.876 37.234 1.642 RESID 88 (F): H 8.356 8.356 8.651 -0.295 RESID 89 (I): N 119.794 119.794 121.044 -1.250 RESID 89 (I): HA 3.726 3.726 3.970 -0.244 RESID 89 (I): C 178.596 178.596 176.080 2.516 RESID 89 (I): CA 64.996 64.996 63.294 1.702 RESID 89 (I): CB 39.000 39.000 38.363 0.637 RESID 89 (I): H 8.314 8.314 7.637 0.677 RESID 90 (L): N 117.361 117.361 121.395 -4.034 RESID 90 (L): HA 4.516 4.516 4.191 0.326 RESID 90 (L): C 177.345 177.345 176.028 1.317 RESID 90 (L): CA 54.196 54.196 54.182 0.014 RESID 90 (L): CB 42.100 42.100 40.723 1.377 RESID 90 (L): H 7.777 7.777 8.128 -0.351 RESID 91 (K): N 119.096 119.096 123.458 -4.362 RESID 91 (K): HA 4.635 4.635 4.470 0.165 RESID 91 (K): C 177.296 177.296 176.525 0.771 RESID 91 (K): CA 54.689 54.689 55.619 -0.930 RESID 91 (K): CB 34.841 34.841 33.412 1.429 RESID 91 (K): H 8.086 8.086 8.096 -0.010 RESID 92 (H): N 122.578 122.578 120.926 1.652 RESID 92 (H): HA 4.408 4.408 4.650 -0.242 RESID 92 (H): C 178.794 178.794 174.200 4.594 RESID 92 (H): CA 56.886 56.886 55.796 1.090 RESID 92 (H): CB 26.041 26.041 28.090 -2.049 RESID 92 (H): H 10.736 10.736 8.929 1.807 RESID 93 (T): N 110.479 110.479 114.203 -3.724 RESID 93 (T): HA 4.056 4.056 4.387 -0.331 RESID 93 (T): C 176.456 176.456 173.456 3.000 RESID 93 (T): CA 63.324 63.324 61.396 1.928 RESID 93 (T): CB 69.416 69.416 68.736 0.680 RESID 93 (T): H 7.315 7.315 7.476 -0.161 RESID 94 (G): N 107.272 107.272 108.615 -1.343 RESID 94 (G): C 178.117 178.117 171.696 6.421 RESID 94 (G): H 7.530 7.530 7.459 0.071 RESID 95 (P): HA 3.856 3.856 4.739 -0.883 RESID 95 (P): CA 62.687 62.687 62.116 0.571 RESID 95 (P): CB 32.137 32.137 33.184 -1.047 RESID 96 (G): N 110.210 110.210 109.761 0.449 RESID 96 (G): C 174.025 174.025 174.974 -0.949 RESID 96 (G): CA 45.068 45.068 45.491 -0.423 RESID 96 (G): H 9.305 9.305 8.572 0.733 RESID 97 (I): N 121.517 121.517 122.192 -0.675 RESID 97 (I): HA 4.173 4.173 3.900 0.273 RESID 97 (I): C 174.196 174.196 174.907 -0.711 RESID 97 (I): CA 59.398 59.398 60.860 -1.462 RESID 97 (I): CB 37.922 37.922 35.416 2.506 RESID 97 (I): H 6.826 6.826 7.630 -0.804 RESID 98 (L): N 128.948 128.948 131.168 -2.220 RESID 98 (L): HA 5.010 5.010 4.618 0.392 RESID 98 (L): C 175.316 175.316 174.428 0.888 RESID 98 (L): CA 53.350 53.350 53.664 -0.314 RESID 98 (L): CB 43.813 43.813 42.853 0.960 RESID 98 (L): H 7.907 7.907 8.056 -0.149 RESID 99 (S): N 118.834 118.834 119.755 -0.921 RESID 99 (S): HA 5.346 5.346 4.458 0.888 RESID 99 (S): C 175.732 175.732 172.733 2.999 RESID 99 (S): CA 55.011 55.011 57.068 -2.057 RESID 99 (S): CB 65.370 65.370 64.952 0.418 RESID 99 (S): H 8.307 8.307 8.349 -0.042 RESID 100 (M): N 123.079 123.079 125.471 -2.392 RESID 100 (M): HA 5.338 5.338 4.763 0.575 RESID 100 (M): C 178.920 178.920 176.008 2.912 RESID 100 (M): CA 53.853 53.853 56.348 -2.495 RESID 100 (M): H 8.563 8.563 9.333 -0.770 RESID 101 (A): N 126.225 126.225 125.979 0.246 RESID 101 (A): HA 4.362 4.362 4.612 -0.250 RESID 101 (A): C 176.471 176.471 176.217 0.254 RESID 101 (A): CA 51.743 51.743 52.952 -1.209 RESID 101 (A): CB 19.619 19.619 20.145 -0.526 RESID 101 (A): H 8.114 8.114 8.223 -0.109 RESID 102 (N): N 113.398 113.398 116.417 -3.019 RESID 102 (N): HA 4.647 4.647 4.822 -0.175 RESID 102 (N): C 174.740 174.740 173.841 0.899 RESID 102 (N): CA 54.102 54.102 52.456 1.646 RESID 102 (N): CB 40.597 40.597 39.965 0.632 RESID 102 (N): H 8.062 8.062 7.859 0.203 RESID 103 (A): N 123.487 123.487 121.731 1.756 RESID 103 (A): HA 4.868 4.868 4.381 0.487 RESID 103 (A): C 177.823 177.823 176.322 1.501 RESID 103 (A): CA 50.380 50.380 52.337 -1.957 RESID 103 (A): CB 19.295 19.295 19.822 -0.527 RESID 103 (A): H 8.822 8.822 8.640 0.182 RESID 104 (G): N 109.271 109.271 106.844 2.427 RESID 104 (G): CA 43.559 43.559 44.975 -1.416 RESID 104 (G): H 8.181 8.181 7.648 0.533 RESID 105 (P): HA 4.385 4.385 4.508 -0.123 RESID 105 (P): C 177.209 177.209 176.927 0.282 RESID 105 (P): CA 63.976 63.976 63.417 0.559 RESID 105 (P): CB 32.136 32.136 31.965 0.172 RESID 106 (N): N 119.146 119.146 117.220 1.926 RESID 106 (N): HA 4.052 4.052 4.558 -0.506 RESID 106 (N): C 175.857 175.857 174.632 1.225 RESID 106 (N): CA 54.279 54.279 54.836 -0.556 RESID 106 (N): CB 37.248 37.248 38.105 -0.857 RESID 106 (N): H 8.912 8.912 8.952 -0.040 RESID 107 (T): N 110.101 110.101 111.055 -0.954 RESID 107 (T): HA 4.493 4.493 4.333 0.160 RESID 107 (T): C 174.713 174.713 172.977 1.736 RESID 107 (T): CA 60.294 60.294 61.586 -1.292 RESID 107 (T): CB 69.030 69.030 69.413 -0.383 RESID 107 (T): H 10.191 10.191 7.565 2.626 RESID 108 (N): N 120.592 120.592 119.829 0.763 RESID 108 (N): HA 4.210 4.210 4.323 -0.113 RESID 108 (N): C 175.078 175.078 175.167 -0.089 RESID 108 (N): CA 55.287 55.287 52.964 2.323 RESID 108 (N): CB 39.036 39.036 39.226 -0.190 RESID 108 (N): H 7.410 7.410 7.247 0.163 RESID 109 (G): N 110.835 110.835 109.825 1.010 RESID 109 (G): C 172.087 172.087 173.092 -1.005 RESID 109 (G): CA 45.940 45.940 45.508 0.432 RESID 109 (G): H 9.192 9.192 8.130 1.062 RESID 110 (S): N 117.149 117.149 115.583 1.566 RESID 110 (S): HA 4.751 4.751 5.081 -0.330 RESID 110 (S): C 177.075 177.075 174.238 2.837 RESID 110 (S): CA 57.526 57.526 56.642 0.883 RESID 110 (S): CB 66.180 66.180 65.153 1.027 RESID 110 (S): H 8.793 8.793 7.527 1.266 RESID 111 (Q): N 124.594 124.594 121.430 3.164 RESID 111 (Q): HA 4.225 4.225 3.959 0.266 RESID 111 (Q): C 179.174 179.174 175.159 4.015 RESID 111 (Q): CA 58.144 58.144 58.008 0.136 RESID 111 (Q): CB 31.558 31.558 28.413 3.145 RESID 111 (Q): H 8.438 8.438 8.301 0.137 RESID 112 (F): N 118.008 118.008 114.058 3.950 RESID 112 (F): HA 5.806 5.806 5.273 0.533 RESID 112 (F): C 172.840 172.840 173.425 -0.585 RESID 112 (F): CA 55.584 55.584 55.973 -0.389 RESID 112 (F): CB 43.323 43.323 42.571 0.752 RESID 112 (F): H 8.120 8.120 8.100 0.021 RESID 113 (F): N 116.406 116.406 114.696 1.710 RESID 113 (F): HA 5.739 5.739 5.049 0.690 RESID 113 (F): C 175.349 175.349 173.266 2.083 RESID 113 (F): CA 54.684 54.684 55.793 -1.109 RESID 113 (F): CB 42.825 42.825 42.559 0.266 RESID 113 (F): H 9.832 9.832 8.943 0.889 RESID 114 (I): N 118.683 118.683 120.809 -2.126 RESID 114 (I): HA 4.842 4.842 5.007 -0.165 RESID 114 (I): C 178.414 178.414 176.179 2.235 RESID 114 (I): CA 60.265 60.265 59.576 0.689 RESID 114 (I): CB 40.466 40.466 40.046 0.420 RESID 114 (I): H 9.156 9.156 8.645 0.511 RESID 115 (C): N 125.524 125.524 129.422 -3.898 RESID 115 (C): HA 4.808 4.808 4.388 0.420 RESID 115 (C): C 177.658 177.658 176.568 1.090 RESID 115 (C): CA 60.803 60.803 60.300 0.503 RESID 115 (C): CB 28.723 28.723 26.858 1.865 RESID 115 (C): H 9.616 9.616 8.862 0.754 RESID 116 (T): N 115.801 115.801 118.515 -2.714 RESID 116 (T): HA 4.380 4.380 4.133 0.247 RESID 116 (T): C 178.496 178.496 174.783 3.713 RESID 116 (T): CA 60.844 60.844 64.275 -3.431 RESID 116 (T): CB 66.730 66.730 68.999 -2.269 RESID 116 (T): H 8.990 8.990 8.473 0.517 RESID 117 (A): N 122.356 122.356 124.858 -2.502 RESID 117 (A): HA 4.420 4.420 4.572 -0.152 RESID 117 (A): C 176.114 176.114 175.860 0.254 RESID 117 (A): CA 50.668 50.668 50.436 0.232 RESID 117 (A): CB 22.795 22.795 21.079 1.716 RESID 117 (A): H 7.641 7.641 7.655 -0.014 RESID 118 (K): N 119.855 119.855 118.727 1.128 RESID 118 (K): HA 3.840 3.840 4.428 -0.588 RESID 118 (K): C 177.211 177.211 176.274 0.937 RESID 118 (K): CA 57.913 57.913 56.125 1.788 RESID 118 (K): CB 32.708 32.708 30.986 1.722 RESID 118 (K): H 8.693 8.693 8.508 0.185 RESID 119 (T): N 119.004 119.004 116.165 2.839 RESID 119 (T): HA 3.730 3.730 3.273 0.457 RESID 119 (T): C 177.928 177.928 174.682 3.246 RESID 119 (T): CA 57.301 57.301 59.919 -2.618 RESID 119 (T): CB 68.717 68.717 67.847 0.870 RESID 119 (T): H 7.373 7.373 8.137 -0.764 RESID 120 (E): N 124.713 124.713 123.902 0.811 RESID 120 (E): HA 4.162 4.162 4.343 -0.181 RESID 120 (E): C 178.190 178.190 177.522 0.668 RESID 120 (E): CA 59.334 59.334 57.706 1.628 RESID 120 (E): CB 29.322 29.322 29.538 -0.216 RESID 120 (E): H 9.139 9.139 7.631 1.508 RESID 121 (W): N 117.782 117.782 118.198 -0.416 RESID 121 (W): HA 4.716 4.716 4.543 0.173 RESID 121 (W): C 177.244 177.244 176.384 0.860 RESID 121 (W): CA 59.748 59.748 57.556 2.192 RESID 121 (W): CB 26.947 26.947 28.483 -1.536 RESID 121 (W): H 7.297 7.297 7.691 -0.394 RESID 122 (L): N 119.806 119.806 119.183 0.623 RESID 122 (L): HA 4.315 4.315 4.150 0.165 RESID 122 (L): C 173.304 173.304 176.221 -2.917 RESID 122 (L): CA 54.543 54.543 54.145 0.397 RESID 122 (L): CB 39.075 39.075 40.663 -1.587 RESID 122 (L): H 7.037 7.037 6.823 0.214 RESID 123 (D): N 122.205 122.205 119.858 2.347 RESID 123 (D): HA 5.222 5.222 4.540 0.682 RESID 123 (D): C 179.276 179.276 177.314 1.962 RESID 123 (D): CA 55.889 55.889 55.450 0.439 RESID 123 (D): CB 39.517 39.517 41.494 -1.977 RESID 123 (D): H 7.643 7.643 7.328 0.315 RESID 124 (G): N 111.205 111.205 107.984 3.221 RESID 124 (G): C 173.148 173.148 173.647 -0.499 RESID 124 (G): CA 45.114 45.114 45.711 -0.597 RESID 124 (G): H 9.550 9.550 8.648 0.902 RESID 125 (K): N 115.408 115.408 118.062 -2.654 RESID 125 (K): HA 4.173 4.173 4.277 -0.104 RESID 125 (K): C 176.351 176.351 174.243 2.108 RESID 125 (K): CA 56.341 56.341 53.864 2.477 RESID 125 (K): CB 35.504 35.504 35.209 0.295 RESID 125 (K): H 7.765 7.765 7.477 0.288 RESID 126 (H): N 119.526 119.526 119.695 -0.169 RESID 126 (H): HA 4.863 4.863 4.887 -0.024 RESID 126 (H): C 174.784 174.784 175.219 -0.435 RESID 126 (H): CA 54.923 54.923 55.957 -1.034 RESID 126 (H): CB 31.675 31.675 30.410 1.265 RESID 126 (H): H 7.600 7.600 8.358 -0.758 RESID 127 (V): N 125.009 125.009 126.233 -1.224 RESID 127 (V): HA 4.307 4.307 4.156 0.151 RESID 127 (V): C 176.442 176.442 175.490 0.952 RESID 127 (V): CA 63.893 63.893 61.849 2.044 RESID 127 (V): CB 33.553 33.553 33.531 0.022 RESID 127 (V): H 8.523 8.523 8.521 0.002 RESID 128 (V): N 133.065 133.065 125.781 7.284 RESID 128 (V): HA 4.176 4.176 3.582 0.594 RESID 128 (V): C 176.113 176.113 175.611 0.502 RESID 128 (V): CA 63.172 63.172 64.311 -1.139 RESID 128 (V): CB 31.612 31.612 31.667 -0.055 RESID 128 (V): H 9.474 9.474 7.804 1.670 RESID 129 (F): N 117.892 117.892 117.531 0.361 RESID 129 (F): HA 5.308 5.308 4.941 0.367 RESID 129 (F): C 173.725 173.725 174.374 -0.649 RESID 129 (F): CA 55.969 55.969 56.959 -0.990 RESID 129 (F): CB 42.581 42.581 41.503 1.078 RESID 129 (F): H 8.138 8.138 7.804 0.334 RESID 130 (G): N 110.747 110.747 106.108 4.639 RESID 130 (G): C 171.591 171.591 171.770 -0.179 RESID 130 (G): CA 46.505 46.505 44.384 2.121 RESID 130 (G): H 7.356 7.356 7.397 -0.041 RESID 131 (K): N 115.453 115.453 119.880 -4.427 RESID 131 (K): HA 5.246 5.246 5.118 0.128 RESID 131 (K): C 176.109 176.109 175.447 0.662 RESID 131 (K): CA 54.887 54.887 54.817 0.070 RESID 131 (K): CB 36.077 36.077 37.483 -1.407 RESID 131 (K): H 8.390 8.390 8.146 0.244 RESID 132 (V): N 124.311 124.311 126.691 -2.380 RESID 132 (V): HA 3.955 3.955 3.857 0.098 RESID 132 (V): C 176.489 176.489 176.469 0.020 RESID 132 (V): CA 64.284 64.284 64.117 0.167 RESID 132 (V): CB 32.709 32.709 31.020 1.689 RESID 132 (V): H 9.071 9.071 8.519 0.552 RESID 133 (K): N 131.670 131.670 127.005 4.665 RESID 133 (K): HA 4.483 4.483 4.325 0.158 RESID 133 (K): C 176.283 176.283 177.049 -0.766 RESID 133 (K): CA 56.978 56.978 56.792 0.186 RESID 133 (K): CB 34.028 34.028 33.536 0.492 RESID 133 (K): H 9.494 9.494 8.192 1.302 RESID 134 (E): N 118.417 118.417 119.381 -0.964 RESID 134 (E): HA 4.639 4.639 4.482 0.157 RESID 134 (E): C 175.925 175.925 175.567 0.358 RESID 134 (E): CA 55.235 55.235 55.942 -0.707 RESID 134 (E): CB 32.909 32.909 32.486 0.423 RESID 134 (E): H 7.571 7.571 7.509 0.062 RESID 135 (G): N 108.109 108.109 111.301 -3.192 RESID 135 (G): C 178.060 178.060 174.989 3.071 RESID 135 (G): CA 46.195 46.195 45.453 0.743 RESID 135 (G): H 8.695 8.695 9.010 -0.315 RESID 136 (M): N 122.582 122.582 120.294 2.288 RESID 136 (M): HA 4.496 4.496 4.115 0.381 RESID 136 (M): C 178.649 178.649 176.550 2.099 RESID 136 (M): CA 56.829 56.829 56.840 -0.011 RESID 136 (M): CB 30.215 30.215 32.269 -2.054 RESID 136 (M): H 8.854 8.854 8.343 0.511 RESID 137 (N): N 114.457 114.457 117.104 -2.647 RESID 137 (N): HA 4.504 4.504 4.458 0.046 RESID 137 (N): C 178.441 178.441 177.221 1.220 RESID 137 (N): CA 55.819 55.819 55.886 -0.067 RESID 137 (N): CB 36.016 36.016 37.438 -1.423 RESID 137 (N): H 8.932 8.932 8.780 0.152 RESID 138 (I): N 124.190 124.190 120.351 3.839 RESID 138 (I): HA 3.800 3.800 3.973 -0.173 RESID 138 (I): C 178.595 178.595 177.819 0.776 RESID 138 (I): CA 61.581 61.581 61.723 -0.142 RESID 138 (I): CB 34.468 34.468 36.712 -2.244 RESID 138 (I): H 7.686 7.686 7.191 0.495 RESID 139 (V): N 121.912 121.912 121.126 0.786 RESID 139 (V): HA 3.879 3.879 3.485 0.394 RESID 139 (V): C 179.051 179.051 178.230 0.821 RESID 139 (V): CA 66.206 66.206 67.243 -1.037 RESID 139 (V): CB 31.195 31.195 31.464 -0.269 RESID 139 (V): H 7.286 7.286 7.632 -0.346 RESID 140 (E): N 117.357 117.357 118.333 -0.976 RESID 140 (E): HA 4.095 4.095 4.051 0.044 RESID 140 (E): C 180.486 180.486 178.143 2.343 RESID 140 (E): CA 59.336 59.336 58.405 0.931 RESID 140 (E): CB 30.199 30.199 29.323 0.875 RESID 140 (E): H 8.309 8.309 8.018 0.291 RESID 141 (A): N 121.133 121.133 122.569 -1.436 RESID 141 (A): HA 4.118 4.118 3.947 0.171 RESID 141 (A): C 181.524 181.524 178.951 2.573 RESID 141 (A): CA 54.771 54.771 54.635 0.137 RESID 141 (A): CB 18.207 18.207 18.525 -0.318 RESID 141 (A): H 7.539 7.539 7.538 0.001 RESID 142 (M): N 117.513 117.513 116.937 0.576 RESID 142 (M): HA 3.993 3.993 4.414 -0.421 RESID 142 (M): C 178.862 178.862 178.789 0.073 RESID 142 (M): CA 59.678 59.678 58.860 0.818 RESID 142 (M): CB 33.723 33.723 32.506 1.217 RESID 142 (M): H 8.284 8.284 7.817 0.467 RESID 143 (E): N 116.365 116.365 119.983 -3.618 RESID 143 (E): HA 3.772 3.772 4.025 -0.253 RESID 143 (E): C 179.051 179.051 178.770 0.281 RESID 143 (E): CA 59.345 59.345 59.683 -0.338 RESID 143 (E): CB 30.470 30.470 29.506 0.963 RESID 143 (E): H 7.853 7.853 7.895 -0.042 RESID 144 (R): N 114.753 114.753 115.891 -1.138 RESID 144 (R): HA 3.978 3.978 4.067 -0.089 RESID 144 (R): C 178.222 178.222 176.891 1.331 RESID 144 (R): CA 57.669 57.669 57.487 0.182 RESID 144 (R): CB 29.523 29.523 29.963 -0.440 RESID 144 (R): H 7.082 7.082 7.282 -0.200 RESID 145 (F): N 115.388 115.388 116.424 -1.036 RESID 145 (F): HA 4.851 4.851 4.630 0.221 RESID 145 (F): C 176.868 176.868 174.975 1.893 RESID 145 (F): CA 57.717 57.717 58.190 -0.473 RESID 145 (F): CB 38.998 38.998 39.392 -0.394 RESID 145 (F): H 7.651 7.651 7.498 0.153 RESID 146 (G): N 104.842 104.842 107.234 -2.392 RESID 146 (G): C 172.946 172.946 173.591 -0.645 RESID 146 (G): CA 44.065 44.065 44.364 -0.299 RESID 146 (G): H 7.551 7.551 7.525 0.026 RESID 147 (S): N 110.079 110.079 113.449 -3.370 RESID 147 (S): HA 4.813 4.813 4.854 -0.041 RESID 147 (S): C 176.384 176.384 175.546 0.838 RESID 147 (S): CA 58.165 58.165 56.397 1.768 RESID 147 (S): CB 65.804 65.804 66.463 -0.659 RESID 147 (S): H 8.229 8.229 8.144 0.085 RESID 148 (R): N 120.299 120.299 122.742 -2.443 RESID 148 (R): HA 4.221 4.221 4.121 0.100 RESID 148 (R): C 177.709 177.709 176.745 0.964 RESID 148 (R): CA 59.810 59.810 58.855 0.955 RESID 148 (R): CB 29.896 29.896 29.720 0.176 RESID 148 (R): H 8.850 8.850 8.808 0.042 RESID 149 (N): N 111.689 111.689 113.723 -2.034 RESID 149 (N): HA 4.901 4.901 4.617 0.284 RESID 149 (N): C 177.708 177.708 175.910 1.798 RESID 149 (N): CA 52.305 52.305 53.369 -1.064 RESID 149 (N): CB 38.477 38.477 37.966 0.511 RESID 149 (N): H 7.891 7.891 7.982 -0.091 RESID 150 (G): N 110.138 110.138 107.631 2.507 RESID 150 (G): C 174.368 174.368 173.455 0.913 RESID 150 (G): CA 45.257 45.257 44.725 0.532 RESID 150 (G): H 8.087 8.087 8.139 -0.052 RESID 151 (K): N 119.859 119.859 122.440 -2.581 RESID 151 (K): HA 4.466 4.466 4.353 0.113 RESID 151 (K): C 179.533 179.533 175.085 4.448 RESID 151 (K): CA 57.088 57.088 57.036 0.052 RESID 151 (K): CB 32.435 32.435 33.840 -1.405 RESID 151 (K): H 7.534 7.534 7.913 -0.379 RESID 152 (T): N 116.442 116.442 115.285 1.157 RESID 152 (T): HA 5.579 5.579 4.889 0.690 RESID 152 (T): C 176.969 176.969 174.425 2.544 RESID 152 (T): CA 60.097 60.097 60.576 -0.479 RESID 152 (T): CB 71.324 71.324 70.085 1.238 RESID 152 (T): H 8.837 8.837 8.500 0.337 RESID 153 (S): N 117.113 117.113 119.699 -2.586 RESID 153 (S): HA 4.574 4.574 4.372 0.202 RESID 153 (S): C 175.737 175.737 175.117 0.620 RESID 153 (S): CA 58.222 58.222 60.574 -2.352 RESID 153 (S): CB 63.922 63.922 63.418 0.504 RESID 153 (S): H 9.424 9.424 8.733 0.691 RESID 154 (K): N 119.347 119.347 119.784 -0.437 RESID 154 (K): HA 4.594 4.594 4.480 0.114 RESID 154 (K): C 175.436 175.436 175.378 0.058 RESID 154 (K): CA 54.578 54.578 54.133 0.445 RESID 154 (K): CB 38.443 38.443 34.270 4.173 RESID 154 (K): H 7.566 7.566 7.428 0.138 RESID 155 (K): N 121.869 121.869 123.887 -2.018 RESID 155 (K): HA 4.348 4.348 4.513 -0.165 RESID 155 (K): C 176.946 176.946 175.699 1.247 RESID 155 (K): CA 56.325 56.325 54.806 1.518 RESID 155 (K): CB 32.136 32.136 31.585 0.551 RESID 155 (K): H 8.820 8.820 8.389 0.431 RESID 156 (I): N 134.145 134.145 129.001 5.144 RESID 156 (I): HA 5.134 5.134 4.716 0.418 RESID 156 (I): C 177.451 177.451 175.310 2.141 RESID 156 (I): CA 59.538 59.538 60.674 -1.136 RESID 156 (I): CB 37.167 37.167 37.499 -0.332 RESID 156 (I): H 9.609 9.609 8.146 1.463 RESID 157 (T): N 117.447 117.447 118.972 -1.525 RESID 157 (T): HA 5.311 5.311 5.134 0.177 RESID 157 (T): C 174.572 174.572 174.728 -0.156 RESID 157 (T): CA 59.679 59.679 59.371 0.308 RESID 157 (T): CB 72.708 72.708 70.941 1.768 RESID 157 (T): H 9.281 9.281 8.895 0.386 RESID 158 (I): N 121.950 121.950 125.993 -4.043 RESID 158 (I): HA 4.293 4.293 4.297 -0.004 RESID 158 (I): C 175.631 175.631 176.564 -0.933 RESID 158 (I): CA 60.992 60.992 62.214 -1.222 RESID 158 (I): CB 36.826 36.826 36.595 0.231 RESID 158 (I): H 8.624 8.624 8.365 0.259 RESID 159 (A): N 132.727 132.727 131.864 0.863 RESID 159 (A): HA 4.179 4.179 4.082 0.097 RESID 159 (A): C 179.489 179.489 177.442 2.047 RESID 159 (A): CA 54.243 54.243 54.456 -0.213 RESID 159 (A): CB 18.804 18.804 19.242 -0.438 RESID 159 (A): H 8.910 8.910 8.601 0.309 RESID 160 (D): N 111.561 111.561 112.386 -0.825 RESID 160 (D): HA 4.937 4.937 4.981 -0.044 RESID 160 (D): C 173.920 173.920 174.660 -0.740 RESID 160 (D): CA 52.873 52.873 53.539 -0.666 RESID 160 (D): CB 43.620 43.620 43.888 -0.268 RESID 160 (D): H 8.107 8.107 7.776 0.331 RESID 161 (C): N 116.145 116.145 116.357 -0.212 RESID 161 (C): HA 4.626 4.626 5.797 -1.171 RESID 161 (C): C 173.426 173.426 174.265 -0.839 RESID 161 (C): CA 55.518 55.518 56.346 -0.828 RESID 161 (C): CB 31.463 31.463 32.195 -0.732 RESID 161 (C): H 8.640 8.640 8.605 0.035 RESID 162 (G): N 104.114 104.114 107.933 -3.819 RESID 162 (G): C 171.116 171.116 173.451 -2.335 RESID 162 (G): CA 45.436 45.436 44.857 0.579 RESID 162 (G): H 6.889 6.889 8.320 -1.431 RESID 163 (Q): N 121.022 121.022 117.657 3.365 RESID 163 (Q): HA 5.150 5.150 4.221 0.929 RESID 163 (Q): C 176.548 176.548 175.556 0.992 RESID 163 (Q): CA 54.794 54.794 56.179 -1.385 RESID 163 (Q): CB 30.765 30.765 29.057 1.708 RESID 163 (Q): H 9.062 9.062 7.897 1.165 RESID 164 (L): N 126.034 126.034 126.166 -0.132 RESID 164 (L): HA 4.641 4.641 4.326 0.315 RESID 164 (L): C 177.108 177.108 175.746 1.362 RESID 164 (L): CA 55.036 55.036 54.728 0.308 RESID 164 (L): CB 43.560 43.560 40.371 3.189 RESID 164 (L): H 8.639 8.639 8.366 0.273 N HA C CA CB H RESID 3 (N): 6.338 0.039 ----- -0.364 -1.245 0.701 RESID 4 (P): ----- 0.299 0.256 0.187 0.420 ----- RESID 5 (T): -4.959 0.552 1.997 -1.350 1.179 0.828 RESID 6 (V): -1.437 0.869 0.891 -2.034 3.014 0.249 RESID 7 (F): -8.413 1.003 0.318 -0.094 1.173 0.564 RESID 8 (F): -6.387 0.354 1.949 -2.199 -0.679 1.355 RESID 9 (D): 2.063 0.550 1.480 0.923 -1.690 0.586 RESID 10 (I): 0.425 1.000 2.708 -0.971 0.606 0.783 RESID 11 (A): 1.613 0.085 0.607 0.619 0.656 0.860 RESID 12 (V): -5.705 0.556 1.545 -1.597 1.014 0.591 RESID 13 (D): 3.054 0.147 0.339 0.498 0.984 0.759 RESID 14 (G): -1.919 ----- 0.175 0.120 ----- 0.302 RESID 15 (E): 0.606 0.247 ----- -0.328 0.774 0.410 RESID 16 (P): ----- -0.227 0.749 1.513 0.624 ----- RESID 17 (L): 0.282 0.330 0.463 0.098 1.120 0.789 RESID 18 (G): -2.945 ----- -0.474 -0.273 ----- -0.380 RESID 19 (R): 2.265 1.061 1.804 -0.234 0.213 0.030 RESID 20 (V): 3.695 -0.092 0.273 -0.784 -0.215 1.228 RESID 21 (S): -0.066 0.143 0.776 -0.737 0.901 0.434 RESID 22 (F): -1.533 0.126 1.218 -0.855 0.416 0.383 RESID 23 (E): 0.013 0.372 0.344 0.176 2.130 -0.009 RESID 24 (L): -4.388 0.217 1.172 -2.292 0.916 -0.436 RESID 25 (F): 1.288 0.302 1.857 -2.427 -0.626 -0.328 RESID 26 (A): 2.850 -0.328 -0.747 -0.009 0.464 0.501 RESID 27 (D): -2.191 -0.292 0.946 -0.151 -1.606 0.499 RESID 28 (K): -0.570 0.170 0.794 -1.108 0.769 -0.119 RESID 29 (V): -0.213 -0.491 ----- -0.422 -0.373 0.174 RESID 30 (P): ----- 0.176 3.280 0.417 -0.635 ----- RESID 31 (K): 3.614 0.041 4.244 1.066 0.606 2.066 RESID 32 (T): 10.894 -0.190 2.457 0.921 0.460 2.079 RESID 33 (A): 1.410 -0.084 0.313 0.876 0.093 1.462 RESID 34 (E): -1.668 0.656 -0.031 -1.042 -1.444 0.003 RESID 35 (N): -3.191 -0.239 -1.592 0.471 1.583 -0.763 RESID 36 (F): -1.738 0.072 2.259 1.030 1.124 -0.285 RESID 37 (R): 0.282 -0.250 0.888 0.958 -0.377 1.028 RESID 38 (A): -2.109 -0.357 3.905 0.322 -0.242 0.730 RESID 39 (L): 1.897 -0.443 1.655 -0.546 -0.415 0.493 RESID 40 (S): 4.839 0.000 -1.276 1.427 -0.307 -0.198 RESID 41 (T): -4.175 0.251 2.965 -1.060 0.590 0.255 RESID 42 (G): -1.834 ----- 2.783 -0.181 ----- -0.102 RESID 43 (E): -0.751 0.041 0.079 1.170 ----- 0.044 RESID 44 (K): 1.710 0.058 1.134 -0.206 -1.505 1.681 RESID 45 (G): -2.066 ----- -0.405 -0.757 ----- 0.364 RESID 46 (F): -4.975 0.126 -2.310 -2.779 -1.024 -0.708 RESID 47 (G): -4.170 ----- -2.672 -0.053 ----- -0.481 RESID 48 (Y): -6.764 0.068 3.768 -1.916 1.742 -1.226 RESID 49 (K): 0.700 -0.822 1.370 5.822 -3.129 0.643 RESID 50 (G): 2.718 ----- 0.665 -0.142 ----- 1.081 RESID 51 (S): -0.142 0.037 -2.602 0.497 0.259 0.436 RESID 52 (C): -11.844 0.716 2.658 -0.538 4.298 1.139 RESID 53 (F): -2.712 0.568 -0.130 0.189 3.054 -0.451 RESID 54 (H): 2.894 -0.050 0.951 1.786 0.736 0.102 RESID 55 (R): 1.601 -0.305 0.918 -0.161 1.829 -0.221 RESID 56 (I): 0.381 -0.176 0.546 1.214 -0.936 1.075 RESID 57 (I): 2.834 0.075 ----- 0.141 -1.130 -0.180 RESID 58 (P): ----- -0.013 0.890 -0.319 0.218 ----- RESID 59 (G): 2.246 ----- -0.296 -0.736 ----- 0.938 RESID 60 (F): 0.857 0.166 1.300 -1.172 -1.426 0.628 RESID 61 (M): -6.909 0.422 2.072 0.564 -1.049 -0.176 RESID 62 (C): -7.593 -0.016 0.679 1.259 1.558 -0.388 RESID 63 (Q): 0.052 0.584 0.567 0.494 -1.442 1.024 RESID 64 (G): -1.053 ----- 2.127 2.387 ----- -0.144 RESID 65 (G): 0.113 ----- 4.597 1.043 ----- 1.918 RESID 66 (D): 5.526 -0.860 1.706 -0.422 -5.649 1.385 RESID 67 (F): -3.837 0.075 -0.639 -2.877 -0.771 -2.231 RESID 68 (T): -9.313 0.627 2.207 -1.367 0.141 -0.380 RESID 69 (R): -3.585 0.639 ----- -1.435 3.069 -0.313 RESID 70 (H): -7.659 0.300 0.179 -1.655 -1.141 -0.764 RESID 71 (N): -4.763 0.306 1.211 -1.140 1.034 -0.312 RESID 72 (G): -3.188 ----- 2.327 -1.304 ----- 1.160 RESID 73 (T): -2.944 0.197 3.140 -0.179 -0.579 0.855 RESID 74 (G): 2.279 ----- 1.658 -0.868 ----- 0.354 RESID 75 (G): 3.753 ----- -0.888 -1.458 ----- 0.154 RESID 76 (K): -4.951 -0.577 -2.322 0.107 1.306 -0.699 RESID 77 (S): -1.037 0.741 0.582 0.131 3.779 -0.557 RESID 78 (I): -4.807 -0.047 1.650 0.586 -0.413 -0.059 RESID 79 (Y): 2.466 0.298 0.393 -1.814 0.898 0.236 RESID 80 (G): -1.003 ----- ----- 0.996 ----- -0.286 RESID 81 (E): -2.316 0.011 0.890 1.471 -0.089 0.225 RESID 82 (K): -0.809 0.656 1.330 -1.463 0.973 0.126 RESID 83 (F): 0.338 -0.006 1.658 -0.080 -0.683 0.090 RESID 84 (E): 1.314 -0.463 2.085 2.053 -2.073 1.006 RESID 85 (D): -2.688 -0.289 0.215 -0.271 -0.546 0.288 RESID 86 (E): 7.026 -0.240 1.631 1.668 1.252 0.604 RESID 87 (N): -5.768 -0.289 -1.898 0.812 0.805 -0.569 RESID 88 (F): -7.968 1.111 2.990 -0.516 1.642 -0.295 RESID 89 (I): -1.250 -0.244 2.516 1.702 0.637 0.677 RESID 90 (L): -4.034 0.326 1.317 0.014 1.377 -0.351 RESID 91 (K): -4.362 0.165 0.771 -0.930 1.429 -0.010 RESID 92 (H): 1.652 -0.242 4.594 1.090 -2.049 1.807 RESID 93 (T): -3.724 -0.331 3.000 1.928 0.680 -0.161 RESID 94 (G): -1.343 ----- 6.421 ----- ----- 0.071 RESID 95 (P): ----- -0.883 ----- 0.571 -1.047 ----- RESID 96 (G): 0.449 ----- -0.949 -0.423 ----- 0.733 RESID 97 (I): -0.675 0.273 -0.711 -1.462 2.506 -0.804 RESID 98 (L): -2.220 0.392 0.888 -0.314 0.960 -0.149 RESID 99 (S): -0.921 0.888 2.999 -2.057 0.418 -0.042 RESID 100 (M): -2.392 0.575 2.912 -2.495 ----- -0.770 RESID 101 (A): 0.246 -0.250 0.254 -1.209 -0.526 -0.109 RESID 102 (N): -3.019 -0.175 0.899 1.646 0.632 0.203 RESID 103 (A): 1.756 0.487 1.501 -1.957 -0.527 0.182 RESID 104 (G): 2.427 ----- ----- -1.416 ----- 0.533 RESID 105 (P): ----- -0.123 0.282 0.559 0.172 ----- RESID 106 (N): 1.926 -0.506 1.225 -0.556 -0.857 -0.040 RESID 107 (T): -0.954 0.160 1.736 -1.292 -0.383 2.626 RESID 108 (N): 0.763 -0.113 -0.089 2.323 -0.190 0.163 RESID 109 (G): 1.010 ----- -1.005 0.432 ----- 1.062 RESID 110 (S): 1.566 -0.330 2.837 0.883 1.027 1.266 RESID 111 (Q): 3.164 0.266 4.015 0.136 3.145 0.137 RESID 112 (F): 3.950 0.533 -0.585 -0.389 0.752 0.021 RESID 113 (F): 1.710 0.690 2.083 -1.109 0.266 0.889 RESID 114 (I): -2.126 -0.165 2.235 0.689 0.420 0.511 RESID 115 (C): -3.898 0.420 1.090 0.503 1.865 0.754 RESID 116 (T): -2.714 0.247 3.713 -3.431 -2.269 0.517 RESID 117 (A): -2.502 -0.152 0.254 0.232 1.716 -0.014 RESID 118 (K): 1.128 -0.588 0.937 1.788 1.722 0.185 RESID 119 (T): 2.839 0.457 3.246 -2.618 0.870 -0.764 RESID 120 (E): 0.811 -0.181 0.668 1.628 -0.216 1.508 RESID 121 (W): -0.416 0.173 0.860 2.192 -1.536 -0.394 RESID 122 (L): 0.623 0.165 -2.917 0.397 -1.587 0.214 RESID 123 (D): 2.347 0.682 1.962 0.439 -1.977 0.315 RESID 124 (G): 3.221 ----- -0.499 -0.597 ----- 0.902 RESID 125 (K): -2.654 -0.104 2.108 2.477 0.295 0.288 RESID 126 (H): -0.169 -0.024 -0.435 -1.034 1.265 -0.758 RESID 127 (V): -1.224 0.151 0.952 2.044 0.022 0.002 RESID 128 (V): 7.284 0.594 0.502 -1.139 -0.055 1.670 RESID 129 (F): 0.361 0.367 -0.649 -0.990 1.078 0.334 RESID 130 (G): 4.639 ----- -0.179 2.121 ----- -0.041 RESID 131 (K): -4.427 0.128 0.662 0.070 -1.407 0.244 RESID 132 (V): -2.380 0.098 0.020 0.167 1.689 0.552 RESID 133 (K): 4.665 0.158 -0.766 0.186 0.492 1.302 RESID 134 (E): -0.964 0.157 0.358 -0.707 0.423 0.062 RESID 135 (G): -3.192 ----- 3.071 0.743 ----- -0.315 RESID 136 (M): 2.288 0.381 2.099 -0.011 -2.054 0.511 RESID 137 (N): -2.647 0.046 1.220 -0.067 -1.423 0.152 RESID 138 (I): 3.839 -0.173 0.776 -0.142 -2.244 0.495 RESID 139 (V): 0.786 0.394 0.821 -1.037 -0.269 -0.346 RESID 140 (E): -0.976 0.044 2.343 0.931 0.875 0.291 RESID 141 (A): -1.436 0.171 2.573 0.137 -0.318 0.001 RESID 142 (M): 0.576 -0.421 0.073 0.818 1.217 0.467 RESID 143 (E): -3.618 -0.253 0.281 -0.338 0.963 -0.042 RESID 144 (R): -1.138 -0.089 1.331 0.182 -0.440 -0.200 RESID 145 (F): -1.036 0.221 1.893 -0.473 -0.394 0.153 RESID 146 (G): -2.392 ----- -0.645 -0.299 ----- 0.026 RESID 147 (S): -3.370 -0.041 0.838 1.768 -0.659 0.085 RESID 148 (R): -2.443 0.100 0.964 0.955 0.176 0.042 RESID 149 (N): -2.034 0.284 1.798 -1.064 0.511 -0.091 RESID 150 (G): 2.507 ----- 0.913 0.532 ----- -0.052 RESID 151 (K): -2.581 0.113 4.448 0.052 -1.405 -0.379 RESID 152 (T): 1.157 0.690 2.544 -0.479 1.238 0.337 RESID 153 (S): -2.586 0.202 0.620 -2.352 0.504 0.691 RESID 154 (K): -0.437 0.114 0.058 0.445 4.173 0.138 RESID 155 (K): -2.018 -0.165 1.247 1.518 0.551 0.431 RESID 156 (I): 5.144 0.418 2.141 -1.136 -0.332 1.463 RESID 157 (T): -1.525 0.177 -0.156 0.308 1.768 0.386 RESID 158 (I): -4.043 -0.004 -0.933 -1.222 0.231 0.259 RESID 159 (A): 0.863 0.097 2.047 -0.213 -0.438 0.309 RESID 160 (D): -0.825 -0.044 -0.740 -0.666 -0.268 0.331 RESID 161 (C): -0.212 -1.171 -0.839 -0.828 -0.732 0.035 RESID 162 (G): -3.819 ----- -2.335 0.579 ----- -1.431 RESID 163 (Q): 3.365 0.929 0.992 -1.385 1.708 1.165 RESID 164 (L): -0.132 0.315 1.362 0.308 3.189 0.273 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 157 Average Difference: 0.706 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 183 Average Difference: -0.106 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 1.865 ppm Count: 155 Average Difference: -1.056 +/- 1.543 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 162 Average Difference: 0.091 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 138 Average Difference: -0.272 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 157 Average Difference: -0.288 +/- 0.690 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 124.170 -12.909 RESID 2 (V): HA 4.126 4.126 3.953 0.173 RESID 2 (V): C 176.404 176.404 174.639 1.765 RESID 2 (V): CA 61.417 61.417 62.539 -1.122 RESID 2 (V): CB 33.763 33.763 30.756 3.007 RESID 2 (V): H 8.447 8.447 8.450 -0.003 RESID 3 (N): N 126.056 126.056 126.405 -0.349 RESID 3 (N): HA 5.205 5.205 5.420 -0.215 RESID 3 (N): CA 50.987 50.987 50.790 0.197 RESID 3 (N): CB 38.031 38.031 39.715 -1.685 RESID 3 (N): H 8.666 8.666 7.758 0.908 RESID 4 (P): HA 4.818 4.818 4.465 0.353 RESID 4 (P): C 176.242 176.242 176.007 0.235 RESID 4 (P): CA 62.832 62.832 62.631 0.201 RESID 4 (P): CB 33.162 33.162 32.717 0.445 RESID 5 (T): N 115.265 115.265 119.973 -4.708 RESID 5 (T): HA 5.759 5.759 5.119 0.640 RESID 5 (T): C 176.483 176.483 173.909 2.574 RESID 5 (T): CA 60.867 60.867 62.090 -1.223 RESID 5 (T): CB 71.050 71.050 69.710 1.340 RESID 5 (T): H 8.787 8.787 8.021 0.766 RESID 6 (V): N 120.640 120.640 127.393 -6.753 RESID 6 (V): HA 5.379 5.379 4.216 1.163 RESID 6 (V): C 174.710 174.710 174.265 0.445 RESID 6 (V): CA 58.881 58.881 61.150 -2.269 RESID 6 (V): CB 36.180 36.180 33.081 3.099 RESID 6 (V): H 8.805 8.805 8.334 0.471 RESID 7 (F): N 119.359 119.359 129.037 -9.678 RESID 7 (F): HA 5.948 5.948 4.569 1.379 RESID 7 (F): C 173.634 173.634 173.292 0.342 RESID 7 (F): CA 55.925 55.925 56.962 -1.037 RESID 7 (F): CB 43.166 43.166 41.239 1.927 RESID 7 (F): H 8.995 8.995 8.619 0.376 RESID 8 (F): N 117.097 117.097 124.536 -7.439 RESID 8 (F): HA 5.367 5.367 5.224 0.143 RESID 8 (F): C 176.000 176.000 174.225 1.775 RESID 8 (F): CA 53.460 53.460 55.011 -1.551 RESID 8 (F): CB 42.791 42.791 43.553 -0.762 RESID 8 (F): H 9.571 9.571 8.197 1.374 RESID 9 (D): N 124.287 124.287 122.415 1.872 RESID 9 (D): HA 5.585 5.585 5.082 0.503 RESID 9 (D): C 176.286 176.286 175.118 1.168 RESID 9 (D): CA 54.831 54.831 53.906 0.925 RESID 9 (D): CB 41.366 41.366 43.017 -1.651 RESID 9 (D): H 9.301 9.301 8.691 0.610 RESID 10 (I): N 124.286 124.286 124.590 -0.304 RESID 10 (I): HA 5.213 5.213 4.277 0.936 RESID 10 (I): C 177.031 177.031 174.538 2.493 RESID 10 (I): CA 58.233 58.233 59.236 -1.003 RESID 10 (I): CB 37.769 37.769 36.688 1.081 RESID 10 (I): H 9.059 9.059 8.517 0.542 RESID 11 (A): N 132.503 132.503 131.245 1.258 RESID 11 (A): HA 5.216 5.216 5.184 0.032 RESID 11 (A): C 175.928 175.928 175.638 0.290 RESID 11 (A): CA 50.948 50.948 49.956 0.992 RESID 11 (A): CB 22.804 22.804 22.169 0.635 RESID 11 (A): H 9.642 9.642 8.904 0.738 RESID 12 (V): N 118.551 118.551 124.615 -6.064 RESID 12 (V): HA 4.578 4.578 3.964 0.614 RESID 12 (V): C 177.347 177.347 175.641 1.706 RESID 12 (V): CA 60.457 60.457 62.216 -1.759 RESID 12 (V): CB 33.301 33.301 32.092 1.209 RESID 12 (V): H 8.984 8.984 8.416 0.568 RESID 13 (D): N 131.009 131.009 127.827 3.182 RESID 13 (D): HA 4.359 4.359 4.219 0.140 RESID 13 (D): C 176.795 176.795 176.337 0.458 RESID 13 (D): CA 55.880 55.880 55.330 0.550 RESID 13 (D): CB 39.999 39.999 38.913 1.086 RESID 13 (D): H 9.868 9.868 9.113 0.755 RESID 14 (G): N 101.848 101.848 103.689 -1.841 RESID 14 (G): C 174.700 174.700 174.454 0.246 RESID 14 (G): CA 45.303 45.303 45.116 0.187 RESID 14 (G): H 8.578 8.578 8.392 0.186 RESID 15 (E): N 123.331 123.331 122.864 0.467 RESID 15 (E): HA 4.891 4.891 4.674 0.217 RESID 15 (E): CA 52.932 52.932 53.122 -0.190 RESID 15 (E): CB 30.468 30.468 29.606 0.862 RESID 15 (E): H 8.086 8.086 7.677 0.409 RESID 16 (P): HA 4.240 4.240 4.492 -0.252 RESID 16 (P): C 177.072 177.072 176.232 0.840 RESID 16 (P): CA 64.838 64.838 63.054 1.784 RESID 16 (P): CB 32.368 32.368 31.767 0.601 RESID 17 (L): N 126.051 126.051 126.737 -0.686 RESID 17 (L): HA 4.739 4.739 4.342 0.397 RESID 17 (L): C 176.975 176.975 176.527 0.448 RESID 17 (L): CA 55.511 55.511 55.828 -0.316 RESID 17 (L): CB 44.257 44.257 43.120 1.137 RESID 17 (L): H 9.237 9.237 8.609 0.628 RESID 18 (G): N 102.496 102.496 105.346 -2.850 RESID 18 (G): C 170.997 170.997 171.549 -0.552 RESID 18 (G): CA 44.713 44.713 44.917 -0.204 RESID 18 (G): H 7.303 7.303 7.575 -0.272 RESID 19 (R): N 121.330 121.330 119.634 1.696 RESID 19 (R): HA 5.665 5.665 4.768 0.897 RESID 19 (R): C 176.011 176.011 175.138 0.873 RESID 19 (R): CA 55.106 55.106 55.280 -0.174 RESID 19 (R): CB 33.587 33.587 32.133 1.454 RESID 19 (R): H 8.348 8.348 8.358 -0.010 RESID 20 (V): N 126.859 126.859 126.450 0.409 RESID 20 (V): HA 4.650 4.650 4.451 0.199 RESID 20 (V): C 174.836 174.836 174.700 0.136 RESID 20 (V): CA 59.966 59.966 61.077 -1.111 RESID 20 (V): CB 35.034 35.034 33.345 1.689 RESID 20 (V): H 9.400 9.400 8.100 1.300 RESID 21 (S): N 120.319 120.319 121.623 -1.304 RESID 21 (S): HA 5.565 5.565 5.364 0.201 RESID 21 (S): C 174.694 174.694 173.854 0.840 RESID 21 (S): CA 55.462 55.462 56.344 -0.882 RESID 21 (S): CB 66.546 66.546 65.483 1.063 RESID 21 (S): H 8.791 8.791 7.988 0.803 RESID 22 (F): N 119.239 119.239 120.881 -1.642 RESID 22 (F): HA 5.279 5.279 5.266 0.013 RESID 22 (F): C 176.190 176.190 175.789 0.401 RESID 22 (F): CA 55.882 55.882 56.403 -0.521 RESID 22 (F): CB 42.673 42.673 42.861 -0.188 RESID 22 (F): H 9.553 9.553 8.950 0.603 RESID 23 (E): N 123.308 123.308 121.345 1.963 RESID 23 (E): HA 4.797 4.797 4.910 -0.113 RESID 23 (E): C 175.673 175.673 175.315 0.358 RESID 23 (E): CA 55.119 55.119 54.698 0.421 RESID 23 (E): CB 32.058 32.058 32.200 -0.143 RESID 23 (E): H 8.791 8.791 8.612 0.179 RESID 24 (L): N 122.539 122.539 126.993 -4.454 RESID 24 (L): HA 4.749 4.749 4.673 0.076 RESID 24 (L): C 178.229 178.229 177.112 1.117 RESID 24 (L): CA 51.899 51.899 54.085 -2.186 RESID 24 (L): CB 43.248 43.248 42.570 0.678 RESID 24 (L): H 8.198 8.198 8.563 -0.365 RESID 25 (F): N 124.715 124.715 123.195 1.520 RESID 25 (F): HA 5.171 5.171 4.792 0.379 RESID 25 (F): C 177.485 177.485 175.708 1.777 RESID 25 (F): CA 54.699 54.699 56.876 -2.176 RESID 25 (F): CB 36.100 36.100 36.528 -0.428 RESID 25 (F): H 8.864 8.864 9.033 -0.169 RESID 26 (A): N 128.663 128.663 124.877 3.786 RESID 26 (A): HA 3.838 3.838 4.149 -0.311 RESID 26 (A): C 177.291 177.291 178.244 -0.953 RESID 26 (A): CA 54.316 54.316 54.845 -0.529 RESID 26 (A): CB 19.002 19.002 18.874 0.128 RESID 26 (A): H 8.480 8.480 7.687 0.793 RESID 27 (D): N 114.191 114.191 115.393 -1.202 RESID 27 (D): HA 4.197 4.197 4.478 -0.281 RESID 27 (D): C 177.976 177.976 177.047 0.929 RESID 27 (D): CA 55.410 55.410 56.076 -0.666 RESID 27 (D): CB 38.821 38.821 40.311 -1.490 RESID 27 (D): H 9.145 9.145 8.639 0.506 RESID 28 (K): N 118.107 118.107 117.899 0.208 RESID 28 (K): HA 4.599 4.599 4.521 0.078 RESID 28 (K): C 177.840 177.840 177.064 0.776 RESID 28 (K): CA 56.262 56.262 57.185 -0.923 RESID 28 (K): CB 36.006 36.006 35.525 0.481 RESID 28 (K): H 7.569 7.569 7.648 -0.079 RESID 29 (V): N 114.551 114.551 115.375 -0.824 RESID 29 (V): HA 4.487 4.487 4.749 -0.262 RESID 29 (V): CA 58.309 58.309 58.575 -0.266 RESID 29 (V): CB 32.078 32.078 31.908 0.170 RESID 29 (V): H 8.364 8.364 8.122 0.242 RESID 30 (P): HA 4.450 4.450 4.390 0.060 RESID 30 (P): C 181.892 181.892 178.792 3.100 RESID 30 (P): CA 66.227 66.227 65.802 0.425 RESID 30 (P): CB 31.547 31.547 32.050 -0.503 RESID 31 (K): N 123.785 123.785 118.366 5.419 RESID 31 (K): HA 4.105 4.105 4.076 0.029 RESID 31 (K): C 182.749 182.749 178.627 4.122 RESID 31 (K): CA 61.057 61.057 60.205 0.852 RESID 31 (K): CB 32.468 32.468 32.173 0.295 RESID 31 (K): H 10.684 10.684 8.197 2.487 RESID 32 (T): N 124.002 124.002 114.039 9.963 RESID 32 (T): HA 4.034 4.034 4.278 -0.244 RESID 32 (T): C 178.673 178.673 176.138 2.535 RESID 32 (T): CA 67.526 67.526 66.655 0.871 RESID 32 (T): CB 68.705 68.705 68.468 0.237 RESID 32 (T): H 10.320 10.320 8.230 2.090 RESID 33 (A): N 125.616 125.616 124.082 1.534 RESID 33 (A): HA 4.092 4.092 4.306 -0.214 RESID 33 (A): C 179.174 179.174 179.249 -0.075 RESID 33 (A): CA 55.972 55.972 55.205 0.768 RESID 33 (A): CB 18.414 18.414 18.293 0.121 RESID 33 (A): H 9.311 9.311 7.960 1.351 RESID 34 (E): N 117.376 117.376 119.091 -1.715 RESID 34 (E): HA 4.556 4.556 3.965 0.591 RESID 34 (E): C 178.418 178.418 178.623 -0.205 RESID 34 (E): CA 58.238 58.238 59.051 -0.813 RESID 34 (E): CB 28.181 28.181 29.340 -1.159 RESID 34 (E): H 8.069 8.069 8.104 -0.035 RESID 35 (N): N 115.722 115.722 118.567 -2.845 RESID 35 (N): HA 4.108 4.108 4.304 -0.196 RESID 35 (N): C 175.568 175.568 177.267 -1.699 RESID 35 (N): CA 56.768 56.768 55.995 0.773 RESID 35 (N): CB 39.644 39.644 38.197 1.447 RESID 35 (N): H 7.193 7.193 7.930 -0.737 RESID 36 (F): N 117.929 117.929 120.569 -2.640 RESID 36 (F): HA 4.158 4.158 4.061 0.097 RESID 36 (F): C 179.707 179.707 177.433 2.274 RESID 36 (F): CA 61.589 61.589 61.157 0.432 RESID 36 (F): CB 39.948 39.948 39.054 0.894 RESID 36 (F): H 7.065 7.065 7.417 -0.352 RESID 37 (R): N 121.048 121.048 120.328 0.720 RESID 37 (R): HA 3.685 3.685 3.843 -0.158 RESID 37 (R): C 179.000 179.000 177.968 1.032 RESID 37 (R): CA 60.515 60.515 59.831 0.684 RESID 37 (R): CB 29.880 29.880 30.139 -0.259 RESID 37 (R): H 8.975 8.975 8.322 0.653 RESID 38 (A): N 119.232 119.232 121.163 -1.931 RESID 38 (A): HA 4.126 4.126 4.373 -0.247 RESID 38 (A): C 183.365 183.365 179.949 3.416 RESID 38 (A): CA 54.477 54.477 54.290 0.187 RESID 38 (A): CB 18.405 18.405 18.569 -0.164 RESID 38 (A): H 8.741 8.741 7.949 0.792 RESID 39 (L): N 120.723 120.723 118.817 1.906 RESID 39 (L): HA 3.800 3.800 4.208 -0.408 RESID 39 (L): C 180.481 180.481 178.863 1.618 RESID 39 (L): CA 57.268 57.268 57.720 -0.452 RESID 39 (L): CB 41.218 41.218 41.679 -0.461 RESID 39 (L): H 8.212 8.212 8.070 0.142 RESID 40 (S): N 119.210 119.210 114.450 4.760 RESID 40 (S): HA 4.341 4.341 4.309 0.032 RESID 40 (S): C 175.380 175.380 176.701 -1.321 RESID 40 (S): CA 62.924 62.924 60.969 1.955 RESID 40 (S): CB 62.992 62.992 63.253 -0.261 RESID 40 (S): H 7.938 7.938 7.953 -0.015 RESID 41 (T): N 108.556 108.556 111.141 -2.585 RESID 41 (T): HA 4.508 4.508 4.282 0.226 RESID 41 (T): C 179.088 179.088 175.845 3.243 RESID 41 (T): CA 62.492 62.492 63.598 -1.106 RESID 41 (T): CB 69.663 69.663 69.688 -0.025 RESID 41 (T): H 8.017 8.017 8.043 -0.026 RESID 42 (G): N 108.433 108.433 110.618 -2.185 RESID 42 (G): C 178.676 178.676 175.978 2.698 RESID 42 (G): CA 45.840 45.840 45.247 0.593 RESID 42 (G): H 7.621 7.621 7.796 -0.175 RESID 43 (E): N 118.777 118.777 120.951 -2.174 RESID 43 (E): HA 4.171 4.171 4.045 0.126 RESID 43 (E): C 177.458 177.458 177.696 -0.238 RESID 43 (E): CA 58.580 58.580 58.405 0.175 RESID 43 (E): H 8.049 8.049 8.273 -0.224 RESID 44 (K): N 118.526 118.526 116.096 2.430 RESID 44 (K): HA 4.342 4.342 4.276 0.066 RESID 44 (K): C 177.590 177.590 176.448 1.142 RESID 44 (K): CA 54.405 54.405 54.508 -0.103 RESID 44 (K): CB 30.488 30.488 31.916 -1.428 RESID 44 (K): H 9.123 9.123 7.416 1.707 RESID 45 (G): N 105.553 105.553 108.354 -2.801 RESID 45 (G): C 173.518 173.518 174.161 -0.643 RESID 45 (G): CA 44.612 44.612 45.797 -1.185 RESID 45 (G): H 7.970 7.970 7.584 0.386 RESID 46 (F): N 113.753 113.753 117.966 -4.213 RESID 46 (F): HA 4.678 4.678 4.500 0.177 RESID 46 (F): C 173.684 173.684 176.017 -2.333 RESID 46 (F): CA 54.077 54.077 56.808 -2.731 RESID 46 (F): CB 39.658 39.658 40.086 -0.428 RESID 46 (F): H 6.469 6.469 7.689 -1.220 RESID 47 (G): N 104.722 104.722 108.687 -3.965 RESID 47 (G): C 172.446 172.446 174.935 -2.489 RESID 47 (G): CA 45.601 45.601 45.600 0.001 RESID 47 (G): H 7.756 7.756 8.276 -0.520 RESID 48 (Y): N 113.796 113.796 120.333 -6.537 RESID 48 (Y): HA 4.270 4.270 4.198 0.072 RESID 48 (Y): C 178.924 178.924 175.456 3.468 RESID 48 (Y): CA 57.365 57.365 59.067 -1.702 RESID 48 (Y): CB 38.832 38.832 37.335 1.497 RESID 48 (Y): H 6.948 6.948 8.358 -1.410 RESID 49 (K): N 124.858 124.858 124.678 0.180 RESID 49 (K): HA 3.655 3.655 4.430 -0.775 RESID 49 (K): C 178.388 178.388 176.951 1.437 RESID 49 (K): CA 61.018 61.018 55.460 5.558 RESID 49 (K): CB 31.484 31.484 33.632 -2.148 RESID 49 (K): H 8.493 8.493 7.882 0.611 RESID 50 (G): N 117.833 117.833 115.725 2.108 RESID 50 (G): C 175.259 175.259 174.519 0.740 RESID 50 (G): CA 45.495 45.495 45.293 0.202 RESID 50 (G): H 9.509 9.509 8.324 1.185 RESID 51 (S): N 116.413 116.413 114.915 1.498 RESID 51 (S): HA 4.516 4.516 4.408 0.108 RESID 51 (S): C 172.808 172.808 174.633 -1.825 RESID 51 (S): CA 59.043 59.043 59.218 -0.174 RESID 51 (S): CB 63.781 63.781 63.873 -0.092 RESID 51 (S): H 8.436 8.436 8.067 0.369 RESID 52 (C): N 115.156 115.156 123.026 -7.870 RESID 52 (C): HA 5.932 5.932 5.341 0.591 RESID 52 (C): C 177.437 177.437 175.040 2.397 RESID 52 (C): CA 55.998 55.998 56.428 -0.430 RESID 52 (C): CB 31.953 31.953 30.242 1.711 RESID 52 (C): H 9.875 9.875 8.176 1.699 RESID 53 (F): N 123.068 123.068 124.677 -1.609 RESID 53 (F): HA 4.899 4.899 4.635 0.264 RESID 53 (F): C 175.886 175.886 176.056 -0.170 RESID 53 (F): CA 58.389 58.389 58.249 0.140 RESID 53 (F): CB 39.535 39.535 37.916 1.619 RESID 53 (F): H 8.732 8.732 9.302 -0.570 RESID 54 (H): N 120.227 120.227 120.739 -0.512 RESID 54 (H): HA 4.763 4.763 4.834 -0.071 RESID 54 (H): C 176.409 176.409 175.380 1.029 RESID 54 (H): CA 57.323 57.323 55.868 1.454 RESID 54 (H): CB 31.542 31.542 31.251 0.291 RESID 54 (H): H 7.696 7.696 8.173 -0.477 RESID 55 (R): N 123.202 123.202 121.990 1.212 RESID 55 (R): HA 5.118 5.118 5.330 -0.212 RESID 55 (R): C 174.511 174.511 173.836 0.675 RESID 55 (R): CA 54.913 54.913 54.845 0.068 RESID 55 (R): CB 33.805 33.805 31.013 2.792 RESID 55 (R): H 7.089 7.089 7.051 0.038 RESID 56 (I): N 126.621 126.621 126.206 0.415 RESID 56 (I): HA 4.659 4.659 4.857 -0.198 RESID 56 (I): C 174.633 174.633 174.072 0.561 RESID 56 (I): CA 61.585 61.585 60.415 1.170 RESID 56 (I): CB 41.452 41.452 42.353 -0.901 RESID 56 (I): H 9.201 9.201 8.336 0.865 RESID 57 (I): N 127.965 127.965 124.313 3.652 RESID 57 (I): HA 5.248 5.248 5.035 0.213 RESID 57 (I): CA 57.685 57.685 57.717 -0.032 RESID 57 (I): CB 40.236 40.236 41.943 -1.707 RESID 57 (I): H 8.753 8.753 9.024 -0.271 RESID 58 (P): HA 4.382 4.382 4.569 -0.187 RESID 58 (P): C 178.669 178.669 177.698 0.971 RESID 58 (P): CA 63.086 63.086 63.129 -0.043 RESID 58 (P): CB 31.996 31.996 31.977 0.018 RESID 59 (G): N 114.176 114.176 111.800 2.376 RESID 59 (G): C 173.281 173.281 173.580 -0.299 RESID 59 (G): CA 45.259 45.259 45.875 -0.616 RESID 59 (G): H 9.752 9.752 8.717 1.035 RESID 60 (F): N 119.241 119.241 118.608 0.633 RESID 60 (F): HA 5.153 5.153 5.106 0.047 RESID 60 (F): C 174.401 174.401 173.287 1.114 RESID 60 (F): CA 56.867 56.867 58.097 -1.230 RESID 60 (F): CB 39.954 39.954 41.029 -1.075 RESID 60 (F): H 8.196 8.196 8.145 0.051 RESID 61 (M): N 111.262 111.262 117.097 -5.835 RESID 61 (M): HA 5.369 5.369 4.944 0.425 RESID 61 (M): C 175.163 175.163 173.085 2.078 RESID 61 (M): CA 55.062 55.062 55.252 -0.189 RESID 61 (M): CB 35.010 35.010 36.286 -1.276 RESID 61 (M): H 8.128 8.128 8.329 -0.201 RESID 62 (C): N 114.848 114.848 122.698 -7.850 RESID 62 (C): HA 4.941 4.941 5.000 -0.059 RESID 62 (C): C 174.075 174.075 173.287 0.788 RESID 62 (C): CA 57.485 57.485 56.505 0.980 RESID 62 (C): CB 30.392 30.392 28.895 1.497 RESID 62 (C): H 8.501 8.501 8.938 -0.437 RESID 63 (Q): N 126.854 126.854 126.911 -0.057 RESID 63 (Q): HA 5.410 5.410 4.908 0.502 RESID 63 (Q): C 175.024 175.024 174.394 0.630 RESID 63 (Q): CA 54.691 54.691 54.406 0.286 RESID 63 (Q): CB 30.529 30.529 31.938 -1.409 RESID 63 (Q): H 9.671 9.671 8.784 0.887 RESID 64 (G): N 110.745 110.745 110.443 0.302 RESID 64 (G): C 174.113 174.113 171.814 2.299 RESID 64 (G): CA 44.788 44.788 42.634 2.154 RESID 64 (G): H 7.401 7.401 8.115 -0.714 RESID 65 (G): N 105.815 105.815 108.402 -2.587 RESID 65 (G): C 176.175 176.175 172.816 3.359 RESID 65 (G): CA 46.659 46.659 44.799 1.860 RESID 65 (G): H 9.265 9.265 7.550 1.715 RESID 66 (D): N 123.911 123.911 123.810 0.101 RESID 66 (D): HA 4.337 4.337 4.636 -0.299 RESID 66 (D): C 177.105 177.105 177.166 -0.061 RESID 66 (D): CA 51.592 51.592 54.932 -3.340 RESID 66 (D): CB 38.926 38.926 42.198 -3.272 RESID 66 (D): H 9.950 9.950 8.118 1.832 RESID 67 (F): N 116.285 116.285 121.571 -5.286 RESID 67 (F): HA 4.655 4.655 4.219 0.436 RESID 67 (F): C 175.240 175.240 176.141 -0.901 RESID 67 (F): CA 55.683 55.683 61.535 -5.852 RESID 67 (F): CB 39.480 39.480 39.429 0.051 RESID 67 (F): H 6.660 6.660 7.729 -1.069 RESID 68 (T): N 109.280 109.280 115.874 -6.594 RESID 68 (T): HA 4.692 4.692 4.197 0.495 RESID 68 (T): C 176.514 176.514 174.531 1.983 RESID 68 (T): CA 61.962 61.962 63.465 -1.503 RESID 68 (T): CB 68.922 68.922 68.163 0.759 RESID 68 (T): H 7.400 7.400 8.177 -0.777 RESID 69 (R): N 122.125 122.125 125.256 -3.131 RESID 69 (R): HA 4.421 4.421 3.649 0.772 RESID 69 (R): CA 55.265 55.265 57.056 -1.791 RESID 69 (R): CB 31.727 31.727 28.605 3.122 RESID 69 (R): H 8.719 8.719 8.842 -0.123 RESID 70 (H): N 111.574 111.574 115.942 -4.368 RESID 70 (H): HA 4.451 4.451 4.287 0.164 RESID 70 (H): C 175.306 175.306 175.682 -0.376 RESID 70 (H): CA 57.193 57.193 57.684 -0.491 RESID 70 (H): CB 28.587 28.587 29.279 -0.692 RESID 70 (H): H 6.865 6.865 7.490 -0.625 RESID 71 (N): N 112.710 112.710 118.160 -5.450 RESID 71 (N): HA 4.673 4.673 4.494 0.179 RESID 71 (N): C 176.752 176.752 175.832 0.920 RESID 71 (N): CA 52.366 52.366 52.886 -0.520 RESID 71 (N): CB 39.036 39.036 37.700 1.336 RESID 71 (N): H 7.594 7.594 7.302 0.292 RESID 72 (G): N 110.452 110.452 115.063 -4.611 RESID 72 (G): C 176.669 176.669 174.331 2.338 RESID 72 (G): CA 44.887 44.887 45.659 -0.772 RESID 72 (G): H 9.642 9.642 8.389 1.253 RESID 73 (T): N 112.024 112.024 115.553 -3.529 RESID 73 (T): HA 4.541 4.541 4.403 0.138 RESID 73 (T): C 176.905 176.905 173.560 3.345 RESID 73 (T): CA 62.235 62.235 62.683 -0.448 RESID 73 (T): CB 70.677 70.677 71.183 -0.506 RESID 73 (T): H 7.967 7.967 7.406 0.561 RESID 74 (G): N 113.872 113.872 110.941 2.931 RESID 74 (G): C 176.149 176.149 174.079 2.070 RESID 74 (G): CA 45.126 45.126 45.357 -0.231 RESID 74 (G): H 8.711 8.711 8.159 0.552 RESID 75 (G): N 109.032 109.032 107.393 1.639 RESID 75 (G): C 173.012 173.012 174.426 -1.414 RESID 75 (G): CA 43.371 43.371 44.519 -1.148 RESID 75 (G): H 8.117 8.117 7.979 0.138 RESID 76 (K): N 115.705 115.705 120.046 -4.341 RESID 76 (K): HA 4.623 4.623 4.673 -0.050 RESID 76 (K): C 173.512 173.512 176.507 -2.995 RESID 76 (K): CA 55.975 55.975 56.394 -0.419 RESID 76 (K): CB 34.648 34.648 32.967 1.681 RESID 76 (K): H 7.034 7.034 7.914 -0.880 RESID 77 (S): N 114.354 114.354 114.913 -0.559 RESID 77 (S): HA 5.240 5.240 4.700 0.540 RESID 77 (S): C 176.746 176.746 176.174 0.572 RESID 77 (S): CA 57.077 57.077 56.875 0.202 RESID 77 (S): CB 69.863 69.863 66.131 3.732 RESID 77 (S): H 7.793 7.793 8.214 -0.421 RESID 78 (I): N 111.394 111.394 115.423 -4.029 RESID 78 (I): HA 4.208 4.208 4.386 -0.178 RESID 78 (I): C 176.973 176.973 175.876 1.097 RESID 78 (I): CA 63.675 63.675 63.465 0.210 RESID 78 (I): CB 37.434 37.434 37.839 -0.405 RESID 78 (I): H 8.584 8.584 8.976 -0.392 RESID 79 (Y): N 120.757 120.757 119.870 0.887 RESID 79 (Y): HA 4.718 4.718 4.634 0.084 RESID 79 (Y): C 176.316 176.316 175.969 0.347 RESID 79 (Y): CA 56.216 56.216 57.339 -1.123 RESID 79 (Y): CB 38.891 38.891 36.555 2.336 RESID 79 (Y): H 8.058 8.058 7.806 0.252 RESID 80 (G): N 106.521 106.521 108.223 -1.702 RESID 80 (G): CA 46.021 46.021 45.388 0.633 RESID 80 (G): H 7.152 7.152 7.499 -0.347 RESID 81 (E): N 122.638 122.638 125.529 -2.891 RESID 81 (E): HA 4.008 4.008 4.062 -0.054 RESID 81 (E): C 176.729 176.729 175.552 1.177 RESID 81 (E): CA 60.602 60.602 58.671 1.931 RESID 81 (E): CB 29.927 29.927 30.256 -0.329 RESID 81 (E): H 8.884 8.884 8.580 0.304 RESID 82 (K): N 112.369 112.369 113.574 -1.205 RESID 82 (K): HA 5.577 5.577 4.540 1.037 RESID 82 (K): C 176.495 176.495 174.998 1.497 RESID 82 (K): CA 53.906 53.906 55.783 -1.877 RESID 82 (K): CB 36.614 36.614 35.276 1.338 RESID 82 (K): H 7.845 7.845 7.538 0.307 RESID 83 (F): N 116.638 116.638 117.536 -0.898 RESID 83 (F): HA 5.000 5.000 5.012 -0.012 RESID 83 (F): C 174.501 174.501 173.634 0.867 RESID 83 (F): CA 56.032 56.032 55.444 0.588 RESID 83 (F): CB 41.258 41.258 41.502 -0.244 RESID 83 (F): H 9.184 9.184 8.822 0.362 RESID 84 (E): N 119.642 119.642 117.676 1.966 RESID 84 (E): HA 3.862 3.862 4.260 -0.398 RESID 84 (E): C 177.248 177.248 175.229 2.019 RESID 84 (E): CA 56.452 56.452 54.590 1.862 RESID 84 (E): CB 29.329 29.329 30.845 -1.516 RESID 84 (E): H 9.294 9.294 8.314 0.980 RESID 85 (D): N 118.870 118.870 120.962 -2.092 RESID 85 (D): HA 4.285 4.285 4.426 -0.141 RESID 85 (D): C 177.100 177.100 176.832 0.268 RESID 85 (D): CA 54.486 54.486 55.114 -0.627 RESID 85 (D): CB 40.954 40.954 41.116 -0.162 RESID 85 (D): H 8.609 8.609 8.392 0.217 RESID 86 (E): N 131.636 131.636 126.061 5.575 RESID 86 (E): HA 3.851 3.851 4.019 -0.168 RESID 86 (E): C 177.266 177.266 175.584 1.682 RESID 86 (E): CA 60.354 60.354 58.874 1.480 RESID 86 (E): CB 31.877 31.877 30.670 1.207 RESID 86 (E): H 9.474 9.474 9.048 0.426 RESID 87 (N): N 106.916 106.916 112.805 -5.889 RESID 87 (N): HA 4.187 4.187 4.489 -0.302 RESID 87 (N): C 171.751 171.751 172.957 -1.206 RESID 87 (N): CA 52.828 52.828 52.384 0.444 RESID 87 (N): CB 39.490 39.490 39.063 0.427 RESID 87 (N): H 7.084 7.084 7.874 -0.790 RESID 88 (F): N 113.116 113.116 114.960 -1.844 RESID 88 (F): HA 5.964 5.964 4.920 1.044 RESID 88 (F): C 178.688 178.688 175.440 3.248 RESID 88 (F): CA 55.847 55.847 56.732 -0.885 RESID 88 (F): CB 38.876 38.876 39.536 -0.660 RESID 88 (F): H 8.356 8.356 8.356 0.000 RESID 89 (I): N 119.794 119.794 120.649 -0.855 RESID 89 (I): HA 3.726 3.726 3.850 -0.124 RESID 89 (I): C 178.596 178.596 176.240 2.356 RESID 89 (I): CA 64.996 64.996 64.983 0.013 RESID 89 (I): CB 39.000 39.000 38.225 0.775 RESID 89 (I): H 8.314 8.314 7.945 0.369 RESID 90 (L): N 117.361 117.361 120.534 -3.173 RESID 90 (L): HA 4.516 4.516 4.217 0.299 RESID 90 (L): C 177.345 177.345 175.991 1.354 RESID 90 (L): CA 54.196 54.196 54.015 0.181 RESID 90 (L): CB 42.100 42.100 40.661 1.439 RESID 90 (L): H 7.777 7.777 8.112 -0.335 RESID 91 (K): N 119.096 119.096 123.429 -4.333 RESID 91 (K): HA 4.635 4.635 4.531 0.104 RESID 91 (K): C 177.296 177.296 176.703 0.593 RESID 91 (K): CA 54.689 54.689 55.639 -0.950 RESID 91 (K): CB 34.841 34.841 33.388 1.453 RESID 91 (K): H 8.086 8.086 8.056 0.030 RESID 92 (H): N 122.578 122.578 120.775 1.803 RESID 92 (H): HA 4.408 4.408 4.674 -0.266 RESID 92 (H): C 178.794 178.794 174.548 4.246 RESID 92 (H): CA 56.886 56.886 55.821 1.065 RESID 92 (H): CB 26.041 26.041 28.015 -1.974 RESID 92 (H): H 10.736 10.736 9.054 1.682 RESID 93 (T): N 110.479 110.479 114.785 -4.306 RESID 93 (T): HA 4.056 4.056 4.342 -0.286 RESID 93 (T): C 176.456 176.456 173.896 2.560 RESID 93 (T): CA 63.324 63.324 62.777 0.547 RESID 93 (T): CB 69.416 69.416 69.318 0.098 RESID 93 (T): H 7.315 7.315 7.587 -0.272 RESID 94 (G): N 107.272 107.272 108.687 -1.415 RESID 94 (G): C 178.117 178.117 171.773 6.344 RESID 94 (G): H 7.530 7.530 7.578 -0.048 RESID 95 (P): HA 3.856 3.856 4.572 -0.716 RESID 95 (P): CA 62.687 62.687 62.102 0.585 RESID 95 (P): CB 32.137 32.137 32.923 -0.786 RESID 96 (G): N 110.210 110.210 110.025 0.185 RESID 96 (G): C 174.025 174.025 175.016 -0.991 RESID 96 (G): CA 45.068 45.068 45.358 -0.290 RESID 96 (G): H 9.305 9.305 8.547 0.758 RESID 97 (I): N 121.517 121.517 122.056 -0.539 RESID 97 (I): HA 4.173 4.173 4.033 0.140 RESID 97 (I): C 174.196 174.196 174.762 -0.566 RESID 97 (I): CA 59.398 59.398 60.538 -1.140 RESID 97 (I): CB 37.922 37.922 35.830 2.092 RESID 97 (I): H 6.826 6.826 7.649 -0.823 RESID 98 (L): N 128.948 128.948 131.301 -2.353 RESID 98 (L): HA 5.010 5.010 5.103 -0.093 RESID 98 (L): C 175.316 175.316 174.406 0.910 RESID 98 (L): CA 53.350 53.350 53.209 0.141 RESID 98 (L): CB 43.813 43.813 42.779 1.034 RESID 98 (L): H 7.907 7.907 8.265 -0.358 RESID 99 (S): N 118.834 118.834 120.224 -1.390 RESID 99 (S): HA 5.346 5.346 4.772 0.574 RESID 99 (S): C 175.732 175.732 172.801 2.931 RESID 99 (S): CA 55.011 55.011 56.509 -1.498 RESID 99 (S): CB 65.370 65.370 65.179 0.191 RESID 99 (S): H 8.307 8.307 8.392 -0.085 RESID 100 (M): N 123.079 123.079 124.471 -1.392 RESID 100 (M): HA 5.338 5.338 4.696 0.642 RESID 100 (M): C 178.920 178.920 176.147 2.773 RESID 100 (M): CA 53.853 53.853 56.328 -2.475 RESID 100 (M): H 8.563 8.563 9.395 -0.832 RESID 101 (A): N 126.225 126.225 125.107 1.118 RESID 101 (A): HA 4.362 4.362 4.768 -0.406 RESID 101 (A): C 176.471 176.471 175.832 0.639 RESID 101 (A): CA 51.743 51.743 52.745 -1.002 RESID 101 (A): CB 19.619 19.619 19.936 -0.317 RESID 101 (A): H 8.114 8.114 8.405 -0.291 RESID 102 (N): N 113.398 113.398 115.386 -1.988 RESID 102 (N): HA 4.647 4.647 4.835 -0.188 RESID 102 (N): C 174.740 174.740 174.456 0.284 RESID 102 (N): CA 54.102 54.102 52.781 1.321 RESID 102 (N): CB 40.597 40.597 39.669 0.928 RESID 102 (N): H 8.062 8.062 8.412 -0.350 RESID 103 (A): N 123.487 123.487 120.962 2.525 RESID 103 (A): HA 4.868 4.868 4.632 0.236 RESID 103 (A): C 177.823 177.823 176.441 1.382 RESID 103 (A): CA 50.380 50.380 52.216 -1.836 RESID 103 (A): CB 19.295 19.295 18.992 0.303 RESID 103 (A): H 8.822 8.822 8.615 0.207 RESID 104 (G): N 109.271 109.271 107.583 1.688 RESID 104 (G): CA 43.559 43.559 44.877 -1.318 RESID 104 (G): H 8.181 8.181 7.640 0.541 RESID 105 (P): HA 4.385 4.385 4.819 -0.434 RESID 105 (P): C 177.209 177.209 177.002 0.207 RESID 105 (P): CA 63.976 63.976 62.526 1.450 RESID 105 (P): CB 32.136 32.136 32.064 0.072 RESID 106 (N): N 119.146 119.146 117.900 1.246 RESID 106 (N): HA 4.052 4.052 4.463 -0.411 RESID 106 (N): C 175.857 175.857 174.597 1.260 RESID 106 (N): CA 54.279 54.279 54.687 -0.408 RESID 106 (N): CB 37.248 37.248 37.946 -0.698 RESID 106 (N): H 8.912 8.912 8.956 -0.044 RESID 107 (T): N 110.101 110.101 110.487 -0.386 RESID 107 (T): HA 4.493 4.493 4.281 0.212 RESID 107 (T): C 174.713 174.713 173.953 0.760 RESID 107 (T): CA 60.294 60.294 63.057 -2.763 RESID 107 (T): CB 69.030 69.030 69.526 -0.496 RESID 107 (T): H 10.191 10.191 7.466 2.725 RESID 108 (N): N 120.592 120.592 119.653 0.939 RESID 108 (N): HA 4.210 4.210 4.312 -0.102 RESID 108 (N): C 175.078 175.078 176.020 -0.942 RESID 108 (N): CA 55.287 55.287 54.011 1.276 RESID 108 (N): CB 39.036 39.036 38.505 0.531 RESID 108 (N): H 7.410 7.410 7.285 0.125 RESID 109 (G): N 110.835 110.835 109.400 1.435 RESID 109 (G): C 172.087 172.087 173.307 -1.220 RESID 109 (G): CA 45.940 45.940 45.375 0.565 RESID 109 (G): H 9.192 9.192 8.083 1.109 RESID 110 (S): N 117.149 117.149 115.917 1.232 RESID 110 (S): HA 4.751 4.751 4.831 -0.080 RESID 110 (S): C 177.075 177.075 173.812 3.263 RESID 110 (S): CA 57.526 57.526 56.691 0.834 RESID 110 (S): CB 66.180 66.180 65.435 0.745 RESID 110 (S): H 8.793 8.793 7.354 1.439 RESID 111 (Q): N 124.594 124.594 124.161 0.433 RESID 111 (Q): HA 4.225 4.225 3.934 0.291 RESID 111 (Q): C 179.174 179.174 174.444 4.730 RESID 111 (Q): CA 58.144 58.144 57.584 0.560 RESID 111 (Q): CB 31.558 31.558 29.091 2.467 RESID 111 (Q): H 8.438 8.438 8.444 -0.006 RESID 112 (F): N 118.008 118.008 114.001 4.007 RESID 112 (F): HA 5.806 5.806 5.264 0.542 RESID 112 (F): C 172.840 172.840 173.353 -0.513 RESID 112 (F): CA 55.584 55.584 55.640 -0.056 RESID 112 (F): CB 43.323 43.323 42.337 0.986 RESID 112 (F): H 8.120 8.120 8.044 0.076 RESID 113 (F): N 116.406 116.406 114.501 1.905 RESID 113 (F): HA 5.739 5.739 5.302 0.437 RESID 113 (F): C 175.349 175.349 173.411 1.938 RESID 113 (F): CA 54.684 54.684 55.615 -0.931 RESID 113 (F): CB 42.825 42.825 42.555 0.270 RESID 113 (F): H 9.832 9.832 8.723 1.109 RESID 114 (I): N 118.683 118.683 120.619 -1.936 RESID 114 (I): HA 4.842 4.842 5.104 -0.262 RESID 114 (I): C 178.414 178.414 175.563 2.851 RESID 114 (I): CA 60.265 60.265 59.740 0.525 RESID 114 (I): CB 40.466 40.466 40.283 0.183 RESID 114 (I): H 9.156 9.156 8.676 0.480 RESID 115 (C): N 125.524 125.524 126.865 -1.341 RESID 115 (C): HA 4.808 4.808 4.978 -0.170 RESID 115 (C): C 177.658 177.658 176.264 1.394 RESID 115 (C): CA 60.803 60.803 56.924 3.879 RESID 115 (C): CB 28.723 28.723 29.165 -0.442 RESID 115 (C): H 9.616 9.616 8.795 0.821 RESID 116 (T): N 115.801 115.801 118.369 -2.568 RESID 116 (T): HA 4.380 4.380 4.125 0.255 RESID 116 (T): C 178.496 178.496 174.697 3.799 RESID 116 (T): CA 60.844 60.844 63.761 -2.917 RESID 116 (T): CB 66.730 66.730 68.767 -2.037 RESID 116 (T): H 8.990 8.990 8.609 0.381 RESID 117 (A): N 122.356 122.356 124.855 -2.499 RESID 117 (A): HA 4.420 4.420 4.588 -0.168 RESID 117 (A): C 176.114 176.114 175.733 0.381 RESID 117 (A): CA 50.668 50.668 50.570 0.098 RESID 117 (A): CB 22.795 22.795 20.655 2.140 RESID 117 (A): H 7.641 7.641 7.431 0.210 RESID 118 (K): N 119.855 119.855 119.730 0.125 RESID 118 (K): HA 3.840 3.840 4.406 -0.566 RESID 118 (K): C 177.211 177.211 176.135 1.076 RESID 118 (K): CA 57.913 57.913 55.776 2.137 RESID 118 (K): CB 32.708 32.708 30.591 2.117 RESID 118 (K): H 8.693 8.693 8.551 0.142 RESID 119 (T): N 119.004 119.004 114.904 4.100 RESID 119 (T): HA 3.730 3.730 3.215 0.515 RESID 119 (T): C 177.928 177.928 174.834 3.094 RESID 119 (T): CA 57.301 57.301 60.650 -3.349 RESID 119 (T): CB 68.717 68.717 67.670 1.047 RESID 119 (T): H 7.373 7.373 8.014 -0.641 RESID 120 (E): N 124.713 124.713 124.454 0.259 RESID 120 (E): HA 4.162 4.162 4.261 -0.099 RESID 120 (E): C 178.190 178.190 177.380 0.810 RESID 120 (E): CA 59.334 59.334 57.927 1.407 RESID 120 (E): CB 29.322 29.322 29.136 0.186 RESID 120 (E): H 9.139 9.139 7.747 1.392 RESID 121 (W): N 117.782 117.782 117.607 0.175 RESID 121 (W): HA 4.716 4.716 4.619 0.097 RESID 121 (W): C 177.244 177.244 176.220 1.024 RESID 121 (W): CA 59.748 59.748 57.551 2.196 RESID 121 (W): CB 26.947 26.947 28.571 -1.624 RESID 121 (W): H 7.297 7.297 7.758 -0.461 RESID 122 (L): N 119.806 119.806 120.298 -0.492 RESID 122 (L): HA 4.315 4.315 4.324 -0.009 RESID 122 (L): C 173.304 173.304 176.308 -3.004 RESID 122 (L): CA 54.543 54.543 54.103 0.440 RESID 122 (L): CB 39.075 39.075 41.073 -1.998 RESID 122 (L): H 7.037 7.037 7.030 0.007 RESID 123 (D): N 122.205 122.205 121.250 0.955 RESID 123 (D): HA 5.222 5.222 4.699 0.523 RESID 123 (D): C 179.276 179.276 177.224 2.052 RESID 123 (D): CA 55.889 55.889 55.669 0.220 RESID 123 (D): CB 39.517 39.517 40.683 -1.166 RESID 123 (D): H 7.643 7.643 7.406 0.237 RESID 124 (G): N 111.205 111.205 111.790 -0.585 RESID 124 (G): C 173.148 173.148 174.117 -0.969 RESID 124 (G): CA 45.114 45.114 44.715 0.399 RESID 124 (G): H 9.550 9.550 8.623 0.927 RESID 125 (K): N 115.408 115.408 121.199 -5.791 RESID 125 (K): HA 4.173 4.173 4.459 -0.286 RESID 125 (K): C 176.351 176.351 175.950 0.401 RESID 125 (K): CA 56.341 56.341 55.755 0.586 RESID 125 (K): CB 35.504 35.504 34.131 1.373 RESID 125 (K): H 7.765 7.765 7.615 0.150 RESID 126 (H): N 119.526 119.526 119.736 -0.210 RESID 126 (H): HA 4.863 4.863 4.596 0.268 RESID 126 (H): C 174.784 174.784 175.726 -0.942 RESID 126 (H): CA 54.923 54.923 56.796 -1.873 RESID 126 (H): CB 31.675 31.675 30.777 0.898 RESID 126 (H): H 7.600 7.600 8.680 -1.080 RESID 127 (V): N 125.009 125.009 127.111 -2.102 RESID 127 (V): HA 4.307 4.307 4.025 0.282 RESID 127 (V): C 176.442 176.442 175.096 1.346 RESID 127 (V): CA 63.893 63.893 63.434 0.459 RESID 127 (V): CB 33.553 33.553 32.836 0.717 RESID 127 (V): H 8.523 8.523 8.338 0.185 RESID 128 (V): N 133.065 133.065 126.615 6.450 RESID 128 (V): HA 4.176 4.176 3.551 0.625 RESID 128 (V): C 176.113 176.113 175.487 0.626 RESID 128 (V): CA 63.172 63.172 64.356 -1.184 RESID 128 (V): CB 31.612 31.612 31.560 0.052 RESID 128 (V): H 9.474 9.474 7.699 1.775 RESID 129 (F): N 117.892 117.892 117.689 0.203 RESID 129 (F): HA 5.308 5.308 4.998 0.310 RESID 129 (F): C 173.725 173.725 174.012 -0.287 RESID 129 (F): CA 55.969 55.969 57.037 -1.068 RESID 129 (F): CB 42.581 42.581 41.170 1.411 RESID 129 (F): H 8.138 8.138 7.957 0.181 RESID 130 (G): N 110.747 110.747 106.344 4.403 RESID 130 (G): C 171.591 171.591 171.589 0.002 RESID 130 (G): CA 46.505 46.505 43.798 2.707 RESID 130 (G): H 7.356 7.356 7.386 -0.030 RESID 131 (K): N 115.453 115.453 120.939 -5.486 RESID 131 (K): HA 5.246 5.246 5.171 0.075 RESID 131 (K): C 176.109 176.109 175.846 0.263 RESID 131 (K): CA 54.887 54.887 54.667 0.220 RESID 131 (K): CB 36.077 36.077 37.278 -1.201 RESID 131 (K): H 8.390 8.390 7.902 0.488 RESID 132 (V): N 124.311 124.311 128.146 -3.835 RESID 132 (V): HA 3.955 3.955 3.808 0.147 RESID 132 (V): C 176.489 176.489 176.335 0.154 RESID 132 (V): CA 64.284 64.284 63.964 0.320 RESID 132 (V): CB 32.709 32.709 30.675 2.034 RESID 132 (V): H 9.071 9.071 8.695 0.376 RESID 133 (K): N 131.670 131.670 127.295 4.375 RESID 133 (K): HA 4.483 4.483 4.287 0.196 RESID 133 (K): C 176.283 176.283 176.832 -0.549 RESID 133 (K): CA 56.978 56.978 57.246 -0.268 RESID 133 (K): CB 34.028 34.028 33.065 0.963 RESID 133 (K): H 9.494 9.494 8.222 1.272 RESID 134 (E): N 118.417 118.417 119.563 -1.146 RESID 134 (E): HA 4.639 4.639 4.468 0.171 RESID 134 (E): C 175.925 175.925 175.450 0.475 RESID 134 (E): CA 55.235 55.235 55.894 -0.659 RESID 134 (E): CB 32.909 32.909 32.091 0.818 RESID 134 (E): H 7.571 7.571 7.522 0.049 RESID 135 (G): N 108.109 108.109 109.514 -1.405 RESID 135 (G): C 178.060 178.060 175.504 2.556 RESID 135 (G): CA 46.195 46.195 45.370 0.825 RESID 135 (G): H 8.695 8.695 8.752 -0.057 RESID 136 (M): N 122.582 122.582 119.681 2.901 RESID 136 (M): HA 4.496 4.496 4.055 0.441 RESID 136 (M): C 178.649 178.649 176.825 1.824 RESID 136 (M): CA 56.829 56.829 57.240 -0.411 RESID 136 (M): CB 30.215 30.215 32.458 -2.243 RESID 136 (M): H 8.854 8.854 8.377 0.477 RESID 137 (N): N 114.457 114.457 117.185 -2.728 RESID 137 (N): HA 4.504 4.504 4.656 -0.152 RESID 137 (N): C 178.441 178.441 177.574 0.867 RESID 137 (N): CA 55.819 55.819 55.657 0.162 RESID 137 (N): CB 36.016 36.016 38.090 -2.074 RESID 137 (N): H 8.932 8.932 8.596 0.336 RESID 138 (I): N 124.190 124.190 119.917 4.273 RESID 138 (I): HA 3.800 3.800 3.891 -0.091 RESID 138 (I): C 178.595 178.595 177.486 1.109 RESID 138 (I): CA 61.581 61.581 62.418 -0.837 RESID 138 (I): CB 34.468 34.468 36.779 -2.311 RESID 138 (I): H 7.686 7.686 7.171 0.515 RESID 139 (V): N 121.912 121.912 121.050 0.862 RESID 139 (V): HA 3.879 3.879 3.468 0.411 RESID 139 (V): C 179.051 179.051 178.245 0.806 RESID 139 (V): CA 66.206 66.206 67.335 -1.129 RESID 139 (V): CB 31.195 31.195 31.360 -0.166 RESID 139 (V): H 7.286 7.286 7.696 -0.410 RESID 140 (E): N 117.357 117.357 119.082 -1.725 RESID 140 (E): HA 4.095 4.095 3.988 0.107 RESID 140 (E): C 180.486 180.486 178.898 1.588 RESID 140 (E): CA 59.336 59.336 59.307 0.029 RESID 140 (E): CB 30.199 30.199 29.360 0.839 RESID 140 (E): H 8.309 8.309 8.087 0.222 RESID 141 (A): N 121.133 121.133 121.316 -0.183 RESID 141 (A): HA 4.118 4.118 4.030 0.088 RESID 141 (A): C 181.524 181.524 178.926 2.598 RESID 141 (A): CA 54.771 54.771 54.788 -0.018 RESID 141 (A): CB 18.207 18.207 18.519 -0.312 RESID 141 (A): H 7.539 7.539 7.689 -0.150 RESID 142 (M): N 117.513 117.513 115.097 2.416 RESID 142 (M): HA 3.993 3.993 4.558 -0.565 RESID 142 (M): C 178.862 178.862 178.375 0.487 RESID 142 (M): CA 59.678 59.678 58.311 1.367 RESID 142 (M): CB 33.723 33.723 32.856 0.867 RESID 142 (M): H 8.284 8.284 7.942 0.342 RESID 143 (E): N 116.365 116.365 120.979 -4.614 RESID 143 (E): HA 3.772 3.772 4.083 -0.311 RESID 143 (E): C 179.051 179.051 178.792 0.259 RESID 143 (E): CA 59.345 59.345 59.128 0.217 RESID 143 (E): CB 30.470 30.470 29.386 1.084 RESID 143 (E): H 7.853 7.853 8.044 -0.191 RESID 144 (R): N 114.753 114.753 117.429 -2.676 RESID 144 (R): HA 3.978 3.978 4.071 -0.093 RESID 144 (R): C 178.222 178.222 177.388 0.834 RESID 144 (R): CA 57.669 57.669 57.952 -0.283 RESID 144 (R): CB 29.523 29.523 29.902 -0.379 RESID 144 (R): H 7.082 7.082 7.356 -0.274 RESID 145 (F): N 115.388 115.388 116.751 -1.363 RESID 145 (F): HA 4.851 4.851 4.573 0.278 RESID 145 (F): C 176.868 176.868 175.348 1.520 RESID 145 (F): CA 57.717 57.717 58.251 -0.534 RESID 145 (F): CB 38.998 38.998 39.093 -0.095 RESID 145 (F): H 7.651 7.651 7.385 0.266 RESID 146 (G): N 104.842 104.842 106.849 -2.007 RESID 146 (G): C 172.946 172.946 173.478 -0.532 RESID 146 (G): CA 44.065 44.065 44.462 -0.397 RESID 146 (G): H 7.551 7.551 7.576 -0.025 RESID 147 (S): N 110.079 110.079 113.265 -3.186 RESID 147 (S): HA 4.813 4.813 4.840 -0.027 RESID 147 (S): C 176.384 176.384 175.460 0.924 RESID 147 (S): CA 58.165 58.165 57.180 0.985 RESID 147 (S): CB 65.804 65.804 66.785 -0.981 RESID 147 (S): H 8.229 8.229 8.099 0.130 RESID 148 (R): N 120.299 120.299 121.884 -1.585 RESID 148 (R): HA 4.221 4.221 4.098 0.123 RESID 148 (R): C 177.709 177.709 176.667 1.042 RESID 148 (R): CA 59.810 59.810 58.731 1.079 RESID 148 (R): CB 29.896 29.896 29.980 -0.084 RESID 148 (R): H 8.850 8.850 8.822 0.028 RESID 149 (N): N 111.689 111.689 113.558 -1.869 RESID 149 (N): HA 4.901 4.901 4.651 0.250 RESID 149 (N): C 177.708 177.708 176.142 1.566 RESID 149 (N): CA 52.305 52.305 53.221 -0.916 RESID 149 (N): CB 38.477 38.477 37.781 0.696 RESID 149 (N): H 7.891 7.891 8.117 -0.226 RESID 150 (G): N 110.138 110.138 108.021 2.117 RESID 150 (G): C 174.368 174.368 173.523 0.845 RESID 150 (G): CA 45.257 45.257 44.722 0.535 RESID 150 (G): H 8.087 8.087 8.126 -0.039 RESID 151 (K): N 119.859 119.859 124.169 -4.310 RESID 151 (K): HA 4.466 4.466 4.401 0.065 RESID 151 (K): C 179.533 179.533 176.327 3.206 RESID 151 (K): CA 57.088 57.088 56.427 0.661 RESID 151 (K): CB 32.435 32.435 33.490 -1.055 RESID 151 (K): H 7.534 7.534 7.858 -0.324 RESID 152 (T): N 116.442 116.442 118.697 -2.255 RESID 152 (T): HA 5.579 5.579 4.498 1.081 RESID 152 (T): C 176.969 176.969 174.426 2.543 RESID 152 (T): CA 60.097 60.097 61.536 -1.440 RESID 152 (T): CB 71.324 71.324 69.318 2.006 RESID 152 (T): H 8.837 8.837 8.357 0.480 RESID 153 (S): N 117.113 117.113 120.813 -3.700 RESID 153 (S): HA 4.574 4.574 4.355 0.219 RESID 153 (S): C 175.737 175.737 174.968 0.769 RESID 153 (S): CA 58.222 58.222 60.704 -2.482 RESID 153 (S): CB 63.922 63.922 63.795 0.127 RESID 153 (S): H 9.424 9.424 8.819 0.605 RESID 154 (K): N 119.347 119.347 119.940 -0.593 RESID 154 (K): HA 4.594 4.594 4.388 0.206 RESID 154 (K): C 175.436 175.436 175.748 -0.312 RESID 154 (K): CA 54.578 54.578 54.166 0.412 RESID 154 (K): CB 38.443 38.443 33.574 4.869 RESID 154 (K): H 7.566 7.566 7.481 0.085 RESID 155 (K): N 121.869 121.869 124.911 -3.042 RESID 155 (K): HA 4.348 4.348 4.501 -0.153 RESID 155 (K): C 176.946 176.946 175.519 1.427 RESID 155 (K): CA 56.325 56.325 55.011 1.313 RESID 155 (K): CB 32.136 32.136 31.644 0.492 RESID 155 (K): H 8.820 8.820 8.322 0.498 RESID 156 (I): N 134.145 134.145 128.442 5.703 RESID 156 (I): HA 5.134 5.134 5.087 0.047 RESID 156 (I): C 177.451 177.451 175.649 1.802 RESID 156 (I): CA 59.538 59.538 60.742 -1.204 RESID 156 (I): CB 37.167 37.167 38.524 -1.357 RESID 156 (I): H 9.609 9.609 7.994 1.615 RESID 157 (T): N 117.447 117.447 117.439 0.008 RESID 157 (T): HA 5.311 5.311 5.346 -0.035 RESID 157 (T): C 174.572 174.572 174.224 0.348 RESID 157 (T): CA 59.679 59.679 59.469 0.209 RESID 157 (T): CB 72.708 72.708 72.331 0.377 RESID 157 (T): H 9.281 9.281 8.982 0.299 RESID 158 (I): N 121.950 121.950 123.487 -1.537 RESID 158 (I): HA 4.293 4.293 4.448 -0.155 RESID 158 (I): C 175.631 175.631 176.882 -1.251 RESID 158 (I): CA 60.992 60.992 61.703 -0.711 RESID 158 (I): CB 36.826 36.826 36.685 0.141 RESID 158 (I): H 8.624 8.624 8.444 0.180 RESID 159 (A): N 132.727 132.727 130.796 1.931 RESID 159 (A): HA 4.179 4.179 4.092 0.087 RESID 159 (A): C 179.489 179.489 176.568 2.921 RESID 159 (A): CA 54.243 54.243 54.406 -0.163 RESID 159 (A): CB 18.804 18.804 19.498 -0.694 RESID 159 (A): H 8.910 8.910 8.781 0.129 RESID 160 (D): N 111.561 111.561 111.229 0.332 RESID 160 (D): HA 4.937 4.937 4.950 -0.013 RESID 160 (D): C 173.920 173.920 174.192 -0.272 RESID 160 (D): CA 52.873 52.873 53.673 -0.800 RESID 160 (D): CB 43.620 43.620 43.774 -0.154 RESID 160 (D): H 8.107 8.107 7.642 0.465 RESID 161 (C): N 116.145 116.145 118.520 -2.375 RESID 161 (C): HA 4.626 4.626 6.094 -1.468 RESID 161 (C): C 173.426 173.426 174.740 -1.314 RESID 161 (C): CA 55.518 55.518 55.319 0.199 RESID 161 (C): CB 31.463 31.463 31.794 -0.331 RESID 161 (C): H 8.640 8.640 8.733 -0.093 RESID 162 (G): N 104.114 104.114 107.884 -3.770 RESID 162 (G): C 171.116 171.116 173.452 -2.336 RESID 162 (G): CA 45.436 45.436 45.054 0.382 RESID 162 (G): H 6.889 6.889 8.467 -1.578 RESID 163 (Q): N 121.022 121.022 120.884 0.138 RESID 163 (Q): HA 5.150 5.150 4.095 1.055 RESID 163 (Q): C 176.548 176.548 175.895 0.653 RESID 163 (Q): CA 54.794 54.794 56.583 -1.789 RESID 163 (Q): CB 30.765 30.765 28.714 2.051 RESID 163 (Q): H 9.062 9.062 8.158 0.904 RESID 164 (L): N 126.034 126.034 129.342 -3.308 RESID 164 (L): HA 4.641 4.641 4.262 0.379 RESID 164 (L): C 177.108 177.108 175.426 1.682 RESID 164 (L): CA 55.036 55.036 55.220 -0.184 RESID 164 (L): CB 43.560 43.560 41.425 2.135 RESID 164 (L): H 8.639 8.639 8.373 0.266 N HA C CA CB H RESID 3 (N): -0.349 -0.215 ----- 0.197 -1.685 0.908 RESID 4 (P): ----- 0.353 0.235 0.201 0.445 ----- RESID 5 (T): -4.708 0.640 2.574 -1.223 1.340 0.766 RESID 6 (V): -6.753 1.163 0.445 -2.269 3.099 0.471 RESID 7 (F): -9.678 1.379 0.342 -1.037 1.927 0.376 RESID 8 (F): -7.439 0.143 1.775 -1.551 -0.762 1.374 RESID 9 (D): 1.872 0.503 1.168 0.925 -1.651 0.610 RESID 10 (I): -0.304 0.936 2.493 -1.003 1.081 0.542 RESID 11 (A): 1.258 0.032 0.290 0.992 0.635 0.738 RESID 12 (V): -6.064 0.614 1.706 -1.759 1.209 0.568 RESID 13 (D): 3.182 0.140 0.458 0.550 1.086 0.755 RESID 14 (G): -1.841 ----- 0.246 0.187 ----- 0.186 RESID 15 (E): 0.467 0.217 ----- -0.190 0.862 0.409 RESID 16 (P): ----- -0.252 0.840 1.784 0.601 ----- RESID 17 (L): -0.686 0.397 0.448 -0.316 1.137 0.628 RESID 18 (G): -2.850 ----- -0.552 -0.204 ----- -0.272 RESID 19 (R): 1.696 0.897 0.873 -0.174 1.454 -0.010 RESID 20 (V): 0.409 0.199 0.136 -1.111 1.689 1.300 RESID 21 (S): -1.304 0.201 0.840 -0.882 1.063 0.803 RESID 22 (F): -1.642 0.013 0.401 -0.521 -0.188 0.603 RESID 23 (E): 1.963 -0.113 0.358 0.421 -0.143 0.179 RESID 24 (L): -4.454 0.076 1.117 -2.186 0.678 -0.365 RESID 25 (F): 1.520 0.379 1.777 -2.176 -0.428 -0.169 RESID 26 (A): 3.786 -0.311 -0.953 -0.529 0.128 0.793 RESID 27 (D): -1.202 -0.281 0.929 -0.666 -1.490 0.506 RESID 28 (K): 0.208 0.078 0.776 -0.923 0.481 -0.079 RESID 29 (V): -0.824 -0.262 ----- -0.266 0.170 0.242 RESID 30 (P): ----- 0.060 3.100 0.425 -0.503 ----- RESID 31 (K): 5.419 0.029 4.122 0.852 0.295 2.487 RESID 32 (T): 9.963 -0.244 2.535 0.871 0.237 2.090 RESID 33 (A): 1.534 -0.214 -0.075 0.768 0.121 1.351 RESID 34 (E): -1.715 0.591 -0.205 -0.813 -1.159 -0.035 RESID 35 (N): -2.845 -0.196 -1.699 0.773 1.447 -0.737 RESID 36 (F): -2.640 0.097 2.274 0.432 0.894 -0.352 RESID 37 (R): 0.720 -0.158 1.032 0.684 -0.259 0.653 RESID 38 (A): -1.931 -0.247 3.416 0.187 -0.164 0.792 RESID 39 (L): 1.906 -0.408 1.618 -0.452 -0.461 0.142 RESID 40 (S): 4.760 0.032 -1.321 1.955 -0.261 -0.015 RESID 41 (T): -2.585 0.226 3.243 -1.106 -0.025 -0.026 RESID 42 (G): -2.185 ----- 2.698 0.593 ----- -0.175 RESID 43 (E): -2.174 0.126 -0.238 0.175 ----- -0.224 RESID 44 (K): 2.430 0.066 1.142 -0.103 -1.428 1.707 RESID 45 (G): -2.801 ----- -0.643 -1.185 ----- 0.386 RESID 46 (F): -4.213 0.177 -2.333 -2.731 -0.428 -1.220 RESID 47 (G): -3.965 ----- -2.489 0.001 ----- -0.520 RESID 48 (Y): -6.537 0.072 3.468 -1.702 1.497 -1.410 RESID 49 (K): 0.180 -0.775 1.437 5.558 -2.148 0.611 RESID 50 (G): 2.108 ----- 0.740 0.202 ----- 1.185 RESID 51 (S): 1.498 0.108 -1.825 -0.174 -0.092 0.369 RESID 52 (C): -7.870 0.591 2.397 -0.430 1.711 1.699 RESID 53 (F): -1.609 0.264 -0.170 0.140 1.619 -0.570 RESID 54 (H): -0.512 -0.071 1.029 1.454 0.291 -0.477 RESID 55 (R): 1.212 -0.212 0.675 0.068 2.792 0.038 RESID 56 (I): 0.415 -0.198 0.561 1.170 -0.901 0.865 RESID 57 (I): 3.652 0.213 ----- -0.032 -1.707 -0.271 RESID 58 (P): ----- -0.187 0.971 -0.043 0.018 ----- RESID 59 (G): 2.376 ----- -0.299 -0.616 ----- 1.035 RESID 60 (F): 0.633 0.047 1.114 -1.230 -1.075 0.051 RESID 61 (M): -5.835 0.425 2.078 -0.189 -1.276 -0.201 RESID 62 (C): -7.850 -0.059 0.788 0.980 1.497 -0.437 RESID 63 (Q): -0.057 0.502 0.630 0.286 -1.409 0.887 RESID 64 (G): 0.302 ----- 2.299 2.154 ----- -0.714 RESID 65 (G): -2.587 ----- 3.359 1.860 ----- 1.715 RESID 66 (D): 0.101 -0.299 -0.061 -3.340 -3.272 1.832 RESID 67 (F): -5.286 0.436 -0.901 -5.852 0.051 -1.069 RESID 68 (T): -6.594 0.495 1.983 -1.503 0.759 -0.777 RESID 69 (R): -3.131 0.772 ----- -1.791 3.122 -0.123 RESID 70 (H): -4.368 0.164 -0.376 -0.491 -0.692 -0.625 RESID 71 (N): -5.450 0.179 0.920 -0.520 1.336 0.292 RESID 72 (G): -4.611 ----- 2.338 -0.772 ----- 1.253 RESID 73 (T): -3.529 0.138 3.345 -0.448 -0.506 0.561 RESID 74 (G): 2.931 ----- 2.070 -0.231 ----- 0.552 RESID 75 (G): 1.639 ----- -1.414 -1.148 ----- 0.138 RESID 76 (K): -4.341 -0.050 -2.995 -0.419 1.681 -0.880 RESID 77 (S): -0.559 0.540 0.572 0.202 3.732 -0.421 RESID 78 (I): -4.029 -0.178 1.097 0.210 -0.405 -0.392 RESID 79 (Y): 0.887 0.084 0.347 -1.123 2.336 0.252 RESID 80 (G): -1.702 ----- ----- 0.633 ----- -0.347 RESID 81 (E): -2.891 -0.054 1.177 1.931 -0.329 0.304 RESID 82 (K): -1.205 1.037 1.497 -1.877 1.338 0.307 RESID 83 (F): -0.898 -0.012 0.867 0.588 -0.244 0.362 RESID 84 (E): 1.966 -0.398 2.019 1.862 -1.516 0.980 RESID 85 (D): -2.092 -0.141 0.268 -0.627 -0.162 0.217 RESID 86 (E): 5.575 -0.168 1.682 1.480 1.207 0.426 RESID 87 (N): -5.889 -0.302 -1.206 0.444 0.427 -0.790 RESID 88 (F): -1.844 1.044 3.248 -0.885 -0.660 0.000 RESID 89 (I): -0.855 -0.124 2.356 0.013 0.775 0.369 RESID 90 (L): -3.173 0.299 1.354 0.181 1.439 -0.335 RESID 91 (K): -4.333 0.104 0.593 -0.950 1.453 0.030 RESID 92 (H): 1.803 -0.266 4.246 1.065 -1.974 1.682 RESID 93 (T): -4.306 -0.286 2.560 0.547 0.098 -0.272 RESID 94 (G): -1.415 ----- 6.344 ----- ----- -0.048 RESID 95 (P): ----- -0.716 ----- 0.585 -0.786 ----- RESID 96 (G): 0.185 ----- -0.991 -0.290 ----- 0.758 RESID 97 (I): -0.539 0.140 -0.566 -1.140 2.092 -0.823 RESID 98 (L): -2.353 -0.093 0.910 0.141 1.034 -0.358 RESID 99 (S): -1.390 0.574 2.931 -1.498 0.191 -0.085 RESID 100 (M): -1.392 0.642 2.773 -2.475 ----- -0.832 RESID 101 (A): 1.118 -0.406 0.639 -1.002 -0.317 -0.291 RESID 102 (N): -1.988 -0.188 0.284 1.321 0.928 -0.350 RESID 103 (A): 2.525 0.236 1.382 -1.836 0.303 0.207 RESID 104 (G): 1.688 ----- ----- -1.318 ----- 0.541 RESID 105 (P): ----- -0.434 0.207 1.450 0.072 ----- RESID 106 (N): 1.246 -0.411 1.260 -0.408 -0.698 -0.044 RESID 107 (T): -0.386 0.212 0.760 -2.763 -0.496 2.725 RESID 108 (N): 0.939 -0.102 -0.942 1.276 0.531 0.125 RESID 109 (G): 1.435 ----- -1.220 0.565 ----- 1.109 RESID 110 (S): 1.232 -0.080 3.263 0.834 0.745 1.439 RESID 111 (Q): 0.433 0.291 4.730 0.560 2.467 -0.006 RESID 112 (F): 4.007 0.542 -0.513 -0.056 0.986 0.076 RESID 113 (F): 1.905 0.437 1.938 -0.931 0.270 1.109 RESID 114 (I): -1.936 -0.262 2.851 0.525 0.183 0.480 RESID 115 (C): -1.341 -0.170 1.394 3.879 -0.442 0.821 RESID 116 (T): -2.568 0.255 3.799 -2.917 -2.037 0.381 RESID 117 (A): -2.499 -0.168 0.381 0.098 2.140 0.210 RESID 118 (K): 0.125 -0.566 1.076 2.137 2.117 0.142 RESID 119 (T): 4.100 0.515 3.094 -3.349 1.047 -0.641 RESID 120 (E): 0.259 -0.099 0.810 1.407 0.186 1.392 RESID 121 (W): 0.175 0.097 1.024 2.196 -1.624 -0.461 RESID 122 (L): -0.492 -0.009 -3.004 0.440 -1.998 0.007 RESID 123 (D): 0.955 0.523 2.052 0.220 -1.166 0.237 RESID 124 (G): -0.585 ----- -0.969 0.399 ----- 0.927 RESID 125 (K): -5.791 -0.286 0.401 0.586 1.373 0.150 RESID 126 (H): -0.210 0.268 -0.942 -1.873 0.898 -1.080 RESID 127 (V): -2.102 0.282 1.346 0.459 0.717 0.185 RESID 128 (V): 6.450 0.625 0.626 -1.184 0.052 1.775 RESID 129 (F): 0.203 0.310 -0.287 -1.068 1.411 0.181 RESID 130 (G): 4.403 ----- 0.002 2.707 ----- -0.030 RESID 131 (K): -5.486 0.075 0.263 0.220 -1.201 0.488 RESID 132 (V): -3.835 0.147 0.154 0.320 2.034 0.376 RESID 133 (K): 4.375 0.196 -0.549 -0.268 0.963 1.272 RESID 134 (E): -1.146 0.171 0.475 -0.659 0.818 0.049 RESID 135 (G): -1.405 ----- 2.556 0.825 ----- -0.057 RESID 136 (M): 2.901 0.441 1.824 -0.411 -2.243 0.477 RESID 137 (N): -2.728 -0.152 0.867 0.162 -2.074 0.336 RESID 138 (I): 4.273 -0.091 1.109 -0.837 -2.311 0.515 RESID 139 (V): 0.862 0.411 0.806 -1.129 -0.166 -0.410 RESID 140 (E): -1.725 0.107 1.588 0.029 0.839 0.222 RESID 141 (A): -0.183 0.088 2.598 -0.018 -0.312 -0.150 RESID 142 (M): 2.416 -0.565 0.487 1.367 0.867 0.342 RESID 143 (E): -4.614 -0.311 0.259 0.217 1.084 -0.191 RESID 144 (R): -2.676 -0.093 0.834 -0.283 -0.379 -0.274 RESID 145 (F): -1.363 0.278 1.520 -0.534 -0.095 0.266 RESID 146 (G): -2.007 ----- -0.532 -0.397 ----- -0.025 RESID 147 (S): -3.186 -0.027 0.924 0.985 -0.981 0.130 RESID 148 (R): -1.585 0.123 1.042 1.079 -0.084 0.028 RESID 149 (N): -1.869 0.250 1.566 -0.916 0.696 -0.226 RESID 150 (G): 2.117 ----- 0.845 0.535 ----- -0.039 RESID 151 (K): -4.310 0.065 3.206 0.661 -1.055 -0.324 RESID 152 (T): -2.255 1.081 2.543 -1.440 2.006 0.480 RESID 153 (S): -3.700 0.219 0.769 -2.482 0.127 0.605 RESID 154 (K): -0.593 0.206 -0.312 0.412 4.869 0.085 RESID 155 (K): -3.042 -0.153 1.427 1.313 0.492 0.498 RESID 156 (I): 5.703 0.047 1.802 -1.204 -1.357 1.615 RESID 157 (T): 0.008 -0.035 0.348 0.209 0.377 0.299 RESID 158 (I): -1.537 -0.155 -1.251 -0.711 0.141 0.180 RESID 159 (A): 1.931 0.087 2.921 -0.163 -0.694 0.129 RESID 160 (D): 0.332 -0.013 -0.272 -0.800 -0.154 0.465 RESID 161 (C): -2.375 -1.468 -1.314 0.199 -0.331 -0.093 RESID 162 (G): -3.770 ----- -2.336 0.382 ----- -1.578 RESID 163 (Q): 0.138 1.055 0.653 -1.789 2.051 0.904 RESID 164 (L): -3.308 0.379 1.682 -0.184 2.135 0.266 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 157 Average Difference: 0.961 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 183 Average Difference: -0.117 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.796 ppm Count: 155 Average Difference: -0.960 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 162 Average Difference: 0.151 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 138 Average Difference: -0.298 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.763 ppm Count: 157 Average Difference: -0.272 +/- 0.716 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.424 -10.163 RESID 2 (V): HA 4.126 4.126 4.137 -0.011 RESID 2 (V): C 176.404 176.404 175.051 1.353 RESID 2 (V): CA 61.417 61.417 62.059 -0.642 RESID 2 (V): CB 33.763 33.763 32.307 1.456 RESID 2 (V): H 8.447 8.447 8.030 0.417 RESID 3 (N): N 126.056 126.056 120.437 5.619 RESID 3 (N): HA 5.205 5.205 4.916 0.289 RESID 3 (N): CA 50.987 50.987 51.178 -0.191 RESID 3 (N): CB 38.031 38.031 38.558 -0.527 RESID 3 (N): H 8.666 8.666 7.972 0.694 RESID 4 (P): HA 4.818 4.818 4.322 0.496 RESID 4 (P): C 176.242 176.242 176.403 -0.161 RESID 4 (P): CA 62.832 62.832 63.107 -0.275 RESID 4 (P): CB 33.162 33.162 31.956 1.206 RESID 5 (T): N 115.265 115.265 121.003 -5.738 RESID 5 (T): HA 5.759 5.759 4.956 0.803 RESID 5 (T): C 176.483 176.483 174.426 2.057 RESID 5 (T): CA 60.867 60.867 62.069 -1.202 RESID 5 (T): CB 71.050 71.050 70.126 0.924 RESID 5 (T): H 8.787 8.787 7.916 0.871 RESID 6 (V): N 120.640 120.640 121.310 -0.670 RESID 6 (V): HA 5.379 5.379 4.443 0.936 RESID 6 (V): C 174.710 174.710 173.421 1.289 RESID 6 (V): CA 58.881 58.881 60.990 -2.109 RESID 6 (V): CB 36.180 36.180 33.132 3.048 RESID 6 (V): H 8.805 8.805 8.857 -0.052 RESID 7 (F): N 119.359 119.359 126.956 -7.597 RESID 7 (F): HA 5.948 5.948 5.423 0.525 RESID 7 (F): C 173.634 173.634 173.387 0.247 RESID 7 (F): CA 55.925 55.925 55.205 0.720 RESID 7 (F): CB 43.166 43.166 42.387 0.779 RESID 7 (F): H 8.995 8.995 8.226 0.769 RESID 8 (F): N 117.097 117.097 123.078 -5.981 RESID 8 (F): HA 5.367 5.367 4.954 0.413 RESID 8 (F): C 176.000 176.000 174.003 1.997 RESID 8 (F): CA 53.460 53.460 55.901 -2.441 RESID 8 (F): CB 42.791 42.791 43.580 -0.789 RESID 8 (F): H 9.571 9.571 8.487 1.084 RESID 9 (D): N 124.287 124.287 122.931 1.356 RESID 9 (D): HA 5.585 5.585 5.033 0.552 RESID 9 (D): C 176.286 176.286 175.078 1.208 RESID 9 (D): CA 54.831 54.831 54.141 0.691 RESID 9 (D): CB 41.366 41.366 42.163 -0.797 RESID 9 (D): H 9.301 9.301 8.410 0.891 RESID 10 (I): N 124.286 124.286 124.245 0.041 RESID 10 (I): HA 5.213 5.213 4.155 1.058 RESID 10 (I): C 177.031 177.031 174.649 2.382 RESID 10 (I): CA 58.233 58.233 59.512 -1.279 RESID 10 (I): CB 37.769 37.769 36.660 1.109 RESID 10 (I): H 9.059 9.059 8.417 0.642 RESID 11 (A): N 132.503 132.503 131.673 0.830 RESID 11 (A): HA 5.216 5.216 4.862 0.354 RESID 11 (A): C 175.928 175.928 175.420 0.508 RESID 11 (A): CA 50.948 50.948 50.275 0.673 RESID 11 (A): CB 22.804 22.804 21.692 1.112 RESID 11 (A): H 9.642 9.642 8.959 0.683 RESID 12 (V): N 118.551 118.551 125.347 -6.796 RESID 12 (V): HA 4.578 4.578 4.023 0.555 RESID 12 (V): C 177.347 177.347 175.865 1.482 RESID 12 (V): CA 60.457 60.457 61.906 -1.449 RESID 12 (V): CB 33.301 33.301 32.063 1.238 RESID 12 (V): H 8.984 8.984 8.296 0.688 RESID 13 (D): N 131.009 131.009 129.212 1.797 RESID 13 (D): HA 4.359 4.359 4.262 0.097 RESID 13 (D): C 176.795 176.795 176.493 0.302 RESID 13 (D): CA 55.880 55.880 55.410 0.470 RESID 13 (D): CB 39.999 39.999 39.174 0.825 RESID 13 (D): H 9.868 9.868 9.018 0.850 RESID 14 (G): N 101.848 101.848 103.840 -1.992 RESID 14 (G): C 174.700 174.700 174.404 0.296 RESID 14 (G): CA 45.303 45.303 45.289 0.014 RESID 14 (G): H 8.578 8.578 8.055 0.523 RESID 15 (E): N 123.331 123.331 122.253 1.078 RESID 15 (E): HA 4.891 4.891 4.697 0.194 RESID 15 (E): CA 52.932 52.932 52.826 0.106 RESID 15 (E): CB 30.468 30.468 29.582 0.886 RESID 15 (E): H 8.086 8.086 7.610 0.476 RESID 16 (P): HA 4.240 4.240 4.466 -0.226 RESID 16 (P): C 177.072 177.072 176.336 0.736 RESID 16 (P): CA 64.838 64.838 63.231 1.607 RESID 16 (P): CB 32.368 32.368 31.548 0.820 RESID 17 (L): N 126.051 126.051 126.496 -0.445 RESID 17 (L): HA 4.739 4.739 4.228 0.511 RESID 17 (L): C 176.975 176.975 176.475 0.500 RESID 17 (L): CA 55.511 55.511 55.318 0.194 RESID 17 (L): CB 44.257 44.257 42.990 1.267 RESID 17 (L): H 9.237 9.237 8.599 0.638 RESID 18 (G): N 102.496 102.496 105.488 -2.992 RESID 18 (G): C 170.997 170.997 171.443 -0.446 RESID 18 (G): CA 44.713 44.713 44.792 -0.079 RESID 18 (G): H 7.303 7.303 7.423 -0.120 RESID 19 (R): N 121.330 121.330 119.151 2.179 RESID 19 (R): HA 5.665 5.665 5.070 0.595 RESID 19 (R): C 176.011 176.011 175.085 0.926 RESID 19 (R): CA 55.106 55.106 55.014 0.092 RESID 19 (R): CB 33.587 33.587 33.427 0.160 RESID 19 (R): H 8.348 8.348 8.315 0.033 RESID 20 (V): N 126.859 126.859 122.112 4.747 RESID 20 (V): HA 4.650 4.650 4.516 0.134 RESID 20 (V): C 174.836 174.836 174.278 0.558 RESID 20 (V): CA 59.966 59.966 60.381 -0.415 RESID 20 (V): CB 35.034 35.034 35.269 -0.235 RESID 20 (V): H 9.400 9.400 8.229 1.171 RESID 21 (S): N 120.319 120.319 119.323 0.996 RESID 21 (S): HA 5.565 5.565 5.303 0.262 RESID 21 (S): C 174.694 174.694 173.584 1.110 RESID 21 (S): CA 55.462 55.462 56.442 -0.980 RESID 21 (S): CB 66.546 66.546 64.719 1.827 RESID 21 (S): H 8.791 8.791 8.791 -0.000 RESID 22 (F): N 119.239 119.239 123.938 -4.699 RESID 22 (F): HA 5.279 5.279 4.896 0.383 RESID 22 (F): C 176.190 176.190 175.122 1.068 RESID 22 (F): CA 55.882 55.882 56.464 -0.582 RESID 22 (F): CB 42.673 42.673 40.111 2.562 RESID 22 (F): H 9.553 9.553 9.257 0.296 RESID 23 (E): N 123.308 123.308 125.158 -1.850 RESID 23 (E): HA 4.797 4.797 4.230 0.567 RESID 23 (E): C 175.673 175.673 175.561 0.112 RESID 23 (E): CA 55.119 55.119 55.644 -0.525 RESID 23 (E): CB 32.058 32.058 29.799 2.259 RESID 23 (E): H 8.791 8.791 8.786 0.005 RESID 24 (L): N 122.539 122.539 127.177 -4.638 RESID 24 (L): HA 4.749 4.749 4.559 0.190 RESID 24 (L): C 178.229 178.229 177.210 1.019 RESID 24 (L): CA 51.899 51.899 54.032 -2.133 RESID 24 (L): CB 43.248 43.248 42.348 0.900 RESID 24 (L): H 8.198 8.198 8.337 -0.139 RESID 25 (F): N 124.715 124.715 123.408 1.307 RESID 25 (F): HA 5.171 5.171 4.770 0.401 RESID 25 (F): C 177.485 177.485 175.728 1.757 RESID 25 (F): CA 54.699 54.699 57.330 -2.631 RESID 25 (F): CB 36.100 36.100 36.636 -0.537 RESID 25 (F): H 8.864 8.864 9.166 -0.302 RESID 26 (A): N 128.663 128.663 125.496 3.167 RESID 26 (A): HA 3.838 3.838 4.113 -0.275 RESID 26 (A): C 177.291 177.291 178.583 -1.292 RESID 26 (A): CA 54.316 54.316 55.164 -0.848 RESID 26 (A): CB 19.002 19.002 18.960 0.042 RESID 26 (A): H 8.480 8.480 7.726 0.754 RESID 27 (D): N 114.191 114.191 116.058 -1.867 RESID 27 (D): HA 4.197 4.197 4.428 -0.231 RESID 27 (D): C 177.976 177.976 177.206 0.770 RESID 27 (D): CA 55.410 55.410 56.390 -0.980 RESID 27 (D): CB 38.821 38.821 40.172 -1.351 RESID 27 (D): H 9.145 9.145 8.751 0.394 RESID 28 (K): N 118.107 118.107 118.699 -0.592 RESID 28 (K): HA 4.599 4.599 4.408 0.191 RESID 28 (K): C 177.840 177.840 177.284 0.556 RESID 28 (K): CA 56.262 56.262 57.559 -1.297 RESID 28 (K): CB 36.006 36.006 34.643 1.363 RESID 28 (K): H 7.569 7.569 7.606 -0.037 RESID 29 (V): N 114.551 114.551 115.156 -0.605 RESID 29 (V): HA 4.487 4.487 4.954 -0.467 RESID 29 (V): CA 58.309 58.309 58.595 -0.286 RESID 29 (V): CB 32.078 32.078 32.642 -0.564 RESID 29 (V): H 8.364 8.364 7.887 0.477 RESID 30 (P): HA 4.450 4.450 4.400 0.050 RESID 30 (P): C 181.892 181.892 178.757 3.135 RESID 30 (P): CA 66.227 66.227 65.616 0.611 RESID 30 (P): CB 31.547 31.547 32.159 -0.612 RESID 31 (K): N 123.785 123.785 118.770 5.015 RESID 31 (K): HA 4.105 4.105 3.980 0.125 RESID 31 (K): C 182.749 182.749 178.784 3.965 RESID 31 (K): CA 61.057 61.057 59.612 1.444 RESID 31 (K): CB 32.468 32.468 31.860 0.608 RESID 31 (K): H 10.684 10.684 8.078 2.606 RESID 32 (T): N 124.002 124.002 112.940 11.062 RESID 32 (T): HA 4.034 4.034 4.196 -0.162 RESID 32 (T): C 178.673 178.673 176.141 2.532 RESID 32 (T): CA 67.526 67.526 66.163 1.363 RESID 32 (T): CB 68.705 68.705 68.454 0.251 RESID 32 (T): H 10.320 10.320 8.126 2.194 RESID 33 (A): N 125.616 125.616 123.799 1.817 RESID 33 (A): HA 4.092 4.092 4.370 -0.278 RESID 33 (A): C 179.174 179.174 179.406 -0.232 RESID 33 (A): CA 55.972 55.972 55.189 0.783 RESID 33 (A): CB 18.414 18.414 18.380 0.034 RESID 33 (A): H 9.311 9.311 7.861 1.450 RESID 34 (E): N 117.376 117.376 119.023 -1.647 RESID 34 (E): HA 4.556 4.556 4.008 0.548 RESID 34 (E): C 178.418 178.418 178.580 -0.162 RESID 34 (E): CA 58.238 58.238 58.961 -0.723 RESID 34 (E): CB 28.181 28.181 29.515 -1.334 RESID 34 (E): H 8.069 8.069 7.997 0.072 RESID 35 (N): N 115.722 115.722 118.567 -2.845 RESID 35 (N): HA 4.108 4.108 4.410 -0.302 RESID 35 (N): C 175.568 175.568 177.413 -1.845 RESID 35 (N): CA 56.768 56.768 56.119 0.649 RESID 35 (N): CB 39.644 39.644 38.337 1.307 RESID 35 (N): H 7.193 7.193 7.846 -0.653 RESID 36 (F): N 117.929 117.929 120.367 -2.438 RESID 36 (F): HA 4.158 4.158 4.113 0.045 RESID 36 (F): C 179.707 179.707 177.474 2.233 RESID 36 (F): CA 61.589 61.589 61.015 0.574 RESID 36 (F): CB 39.948 39.948 39.111 0.837 RESID 36 (F): H 7.065 7.065 7.441 -0.376 RESID 37 (R): N 121.048 121.048 120.501 0.547 RESID 37 (R): HA 3.685 3.685 3.905 -0.220 RESID 37 (R): C 179.000 179.000 177.990 1.010 RESID 37 (R): CA 60.515 60.515 59.668 0.847 RESID 37 (R): CB 29.880 29.880 30.240 -0.360 RESID 37 (R): H 8.975 8.975 8.116 0.859 RESID 38 (A): N 119.232 119.232 121.827 -2.595 RESID 38 (A): HA 4.126 4.126 4.404 -0.278 RESID 38 (A): C 183.365 183.365 179.860 3.505 RESID 38 (A): CA 54.477 54.477 54.410 0.067 RESID 38 (A): CB 18.405 18.405 18.585 -0.180 RESID 38 (A): H 8.741 8.741 7.943 0.798 RESID 39 (L): N 120.723 120.723 118.816 1.907 RESID 39 (L): HA 3.800 3.800 4.231 -0.431 RESID 39 (L): C 180.481 180.481 178.815 1.666 RESID 39 (L): CA 57.268 57.268 57.721 -0.453 RESID 39 (L): CB 41.218 41.218 41.572 -0.354 RESID 39 (L): H 8.212 8.212 7.950 0.262 RESID 40 (S): N 119.210 119.210 114.546 4.664 RESID 40 (S): HA 4.341 4.341 4.258 0.083 RESID 40 (S): C 175.380 175.380 176.675 -1.295 RESID 40 (S): CA 62.924 62.924 61.159 1.765 RESID 40 (S): CB 62.992 62.992 63.101 -0.109 RESID 40 (S): H 7.938 7.938 7.980 -0.042 RESID 41 (T): N 108.556 108.556 112.032 -3.476 RESID 41 (T): HA 4.508 4.508 4.237 0.271 RESID 41 (T): C 179.088 179.088 176.089 2.999 RESID 41 (T): CA 62.492 62.492 63.773 -1.281 RESID 41 (T): CB 69.663 69.663 69.614 0.049 RESID 41 (T): H 8.017 8.017 8.021 -0.004 RESID 42 (G): N 108.433 108.433 110.268 -1.835 RESID 42 (G): C 178.676 178.676 175.981 2.695 RESID 42 (G): CA 45.840 45.840 45.487 0.353 RESID 42 (G): H 7.621 7.621 7.836 -0.215 RESID 43 (E): N 118.777 118.777 120.431 -1.654 RESID 43 (E): HA 4.171 4.171 4.151 0.020 RESID 43 (E): C 177.458 177.458 177.490 -0.032 RESID 43 (E): CA 58.580 58.580 57.809 0.770 RESID 43 (E): H 8.049 8.049 8.097 -0.048 RESID 44 (K): N 118.526 118.526 116.616 1.910 RESID 44 (K): HA 4.342 4.342 4.312 0.030 RESID 44 (K): C 177.590 177.590 176.644 0.946 RESID 44 (K): CA 54.405 54.405 54.737 -0.332 RESID 44 (K): CB 30.488 30.488 32.274 -1.786 RESID 44 (K): H 9.123 9.123 7.341 1.782 RESID 45 (G): N 105.553 105.553 107.773 -2.220 RESID 45 (G): C 173.518 173.518 175.266 -1.748 RESID 45 (G): CA 44.612 44.612 46.041 -1.429 RESID 45 (G): H 7.970 7.970 7.819 0.151 RESID 46 (F): N 113.753 113.753 121.230 -7.477 RESID 46 (F): HA 4.678 4.678 4.270 0.408 RESID 46 (F): C 173.684 173.684 176.679 -2.995 RESID 46 (F): CA 54.077 54.077 57.784 -3.707 RESID 46 (F): CB 39.658 39.658 38.794 0.864 RESID 46 (F): H 6.469 6.469 7.347 -0.878 RESID 47 (G): N 104.722 104.722 106.184 -1.462 RESID 47 (G): C 172.446 172.446 174.970 -2.524 RESID 47 (G): CA 45.601 45.601 45.399 0.202 RESID 47 (G): H 7.756 7.756 8.211 -0.455 RESID 48 (Y): N 113.796 113.796 120.557 -6.761 RESID 48 (Y): HA 4.270 4.270 4.206 0.064 RESID 48 (Y): C 178.924 178.924 175.790 3.134 RESID 48 (Y): CA 57.365 57.365 59.033 -1.668 RESID 48 (Y): CB 38.832 38.832 37.466 1.366 RESID 48 (Y): H 6.948 6.948 8.253 -1.305 RESID 49 (K): N 124.858 124.858 124.660 0.198 RESID 49 (K): HA 3.655 3.655 4.337 -0.682 RESID 49 (K): C 178.388 178.388 176.400 1.988 RESID 49 (K): CA 61.018 61.018 54.560 6.458 RESID 49 (K): CB 31.484 31.484 33.909 -2.425 RESID 49 (K): H 8.493 8.493 7.519 0.974 RESID 50 (G): N 117.833 117.833 115.546 2.287 RESID 50 (G): C 175.259 175.259 174.426 0.833 RESID 50 (G): CA 45.495 45.495 45.463 0.032 RESID 50 (G): H 9.509 9.509 8.477 1.032 RESID 51 (S): N 116.413 116.413 115.567 0.846 RESID 51 (S): HA 4.516 4.516 4.380 0.136 RESID 51 (S): C 172.808 172.808 175.201 -2.393 RESID 51 (S): CA 59.043 59.043 58.361 0.681 RESID 51 (S): CB 63.781 63.781 63.600 0.181 RESID 51 (S): H 8.436 8.436 7.726 0.710 RESID 52 (C): N 115.156 115.156 123.576 -8.420 RESID 52 (C): HA 5.932 5.932 5.314 0.618 RESID 52 (C): C 177.437 177.437 174.172 3.265 RESID 52 (C): CA 55.998 55.998 57.110 -1.112 RESID 52 (C): CB 31.953 31.953 30.015 1.938 RESID 52 (C): H 9.875 9.875 8.226 1.649 RESID 53 (F): N 123.068 123.068 118.765 4.303 RESID 53 (F): HA 4.899 4.899 4.793 0.106 RESID 53 (F): C 175.886 175.886 175.900 -0.014 RESID 53 (F): CA 58.389 58.389 57.684 0.706 RESID 53 (F): CB 39.535 39.535 41.203 -1.668 RESID 53 (F): H 8.732 8.732 8.738 -0.006 RESID 54 (H): N 120.227 120.227 119.457 0.770 RESID 54 (H): HA 4.763 4.763 4.969 -0.206 RESID 54 (H): C 176.409 176.409 174.328 2.081 RESID 54 (H): CA 57.323 57.323 55.577 1.746 RESID 54 (H): CB 31.542 31.542 32.187 -0.645 RESID 54 (H): H 7.696 7.696 8.289 -0.593 RESID 55 (R): N 123.202 123.202 120.873 2.329 RESID 55 (R): HA 5.118 5.118 5.197 -0.079 RESID 55 (R): C 174.511 174.511 173.670 0.841 RESID 55 (R): CA 54.913 54.913 54.902 0.011 RESID 55 (R): CB 33.805 33.805 31.426 2.379 RESID 55 (R): H 7.089 7.089 7.189 -0.100 RESID 56 (I): N 126.621 126.621 126.042 0.579 RESID 56 (I): HA 4.659 4.659 4.681 -0.022 RESID 56 (I): C 174.633 174.633 173.819 0.814 RESID 56 (I): CA 61.585 61.585 60.636 0.949 RESID 56 (I): CB 41.452 41.452 42.376 -0.924 RESID 56 (I): H 9.201 9.201 8.826 0.375 RESID 57 (I): N 127.965 127.965 125.336 2.629 RESID 57 (I): HA 5.248 5.248 5.124 0.124 RESID 57 (I): CA 57.685 57.685 57.572 0.113 RESID 57 (I): CB 40.236 40.236 41.833 -1.597 RESID 57 (I): H 8.753 8.753 9.128 -0.375 RESID 58 (P): HA 4.382 4.382 4.385 -0.003 RESID 58 (P): C 178.669 178.669 177.662 1.007 RESID 58 (P): CA 63.086 63.086 63.648 -0.562 RESID 58 (P): CB 31.996 31.996 31.948 0.049 RESID 59 (G): N 114.176 114.176 111.432 2.744 RESID 59 (G): C 173.281 173.281 173.612 -0.331 RESID 59 (G): CA 45.259 45.259 46.076 -0.817 RESID 59 (G): H 9.752 9.752 8.536 1.216 RESID 60 (F): N 119.241 119.241 118.767 0.474 RESID 60 (F): HA 5.153 5.153 4.953 0.200 RESID 60 (F): C 174.401 174.401 173.078 1.323 RESID 60 (F): CA 56.867 56.867 58.175 -1.308 RESID 60 (F): CB 39.954 39.954 41.834 -1.880 RESID 60 (F): H 8.196 8.196 8.281 -0.085 RESID 61 (M): N 111.262 111.262 118.338 -7.076 RESID 61 (M): HA 5.369 5.369 5.197 0.172 RESID 61 (M): C 175.163 175.163 173.258 1.905 RESID 61 (M): CA 55.062 55.062 54.538 0.524 RESID 61 (M): CB 35.010 35.010 35.943 -0.933 RESID 61 (M): H 8.128 8.128 8.325 -0.197 RESID 62 (C): N 114.848 114.848 123.283 -8.435 RESID 62 (C): HA 4.941 4.941 5.000 -0.059 RESID 62 (C): C 174.075 174.075 173.348 0.727 RESID 62 (C): CA 57.485 57.485 56.580 0.905 RESID 62 (C): CB 30.392 30.392 29.546 0.846 RESID 62 (C): H 8.501 8.501 8.844 -0.343 RESID 63 (Q): N 126.854 126.854 125.959 0.895 RESID 63 (Q): HA 5.410 5.410 5.337 0.073 RESID 63 (Q): C 175.024 175.024 174.397 0.627 RESID 63 (Q): CA 54.691 54.691 54.415 0.276 RESID 63 (Q): CB 30.529 30.529 32.953 -2.424 RESID 63 (Q): H 9.671 9.671 8.795 0.876 RESID 64 (G): N 110.745 110.745 109.444 1.301 RESID 64 (G): C 174.113 174.113 172.030 2.083 RESID 64 (G): CA 44.788 44.788 43.997 0.791 RESID 64 (G): H 7.401 7.401 8.300 -0.899 RESID 65 (G): N 105.815 105.815 105.743 0.072 RESID 65 (G): C 176.175 176.175 174.390 1.785 RESID 65 (G): CA 46.659 46.659 45.358 1.300 RESID 65 (G): H 9.265 9.265 7.635 1.630 RESID 66 (D): N 123.911 123.911 120.098 3.813 RESID 66 (D): HA 4.337 4.337 4.547 -0.210 RESID 66 (D): C 177.105 177.105 175.829 1.276 RESID 66 (D): CA 51.592 51.592 55.262 -3.670 RESID 66 (D): CB 38.926 38.926 41.012 -2.086 RESID 66 (D): H 9.950 9.950 8.049 1.901 RESID 67 (F): N 116.285 116.285 117.922 -1.637 RESID 67 (F): HA 4.655 4.655 4.301 0.354 RESID 67 (F): C 175.240 175.240 175.942 -0.702 RESID 67 (F): CA 55.683 55.683 60.338 -4.655 RESID 67 (F): CB 39.480 39.480 40.225 -0.745 RESID 67 (F): H 6.660 6.660 7.739 -1.079 RESID 68 (T): N 109.280 109.280 115.615 -6.335 RESID 68 (T): HA 4.692 4.692 4.039 0.653 RESID 68 (T): C 176.514 176.514 173.698 2.816 RESID 68 (T): CA 61.962 61.962 61.894 0.069 RESID 68 (T): CB 68.922 68.922 68.547 0.375 RESID 68 (T): H 7.400 7.400 8.331 -0.931 RESID 69 (R): N 122.125 122.125 126.840 -4.715 RESID 69 (R): HA 4.421 4.421 3.940 0.481 RESID 69 (R): CA 55.265 55.265 56.666 -1.401 RESID 69 (R): CB 31.727 31.727 29.654 2.073 RESID 69 (R): H 8.719 8.719 8.909 -0.190 RESID 70 (H): N 111.574 111.574 120.313 -8.739 RESID 70 (H): HA 4.451 4.451 4.773 -0.322 RESID 70 (H): C 175.306 175.306 174.095 1.211 RESID 70 (H): CA 57.193 57.193 54.807 2.386 RESID 70 (H): CB 28.587 28.587 30.022 -1.435 RESID 70 (H): H 6.865 6.865 8.811 -1.946 RESID 71 (N): N 112.710 112.710 120.533 -7.823 RESID 71 (N): HA 4.673 4.673 4.519 0.154 RESID 71 (N): C 176.752 176.752 175.164 1.588 RESID 71 (N): CA 52.366 52.366 52.862 -0.496 RESID 71 (N): CB 39.036 39.036 37.184 1.852 RESID 71 (N): H 7.594 7.594 8.206 -0.612 RESID 72 (G): N 110.452 110.452 111.166 -0.714 RESID 72 (G): C 176.669 176.669 174.176 2.493 RESID 72 (G): CA 44.887 44.887 45.903 -1.016 RESID 72 (G): H 9.642 9.642 8.017 1.625 RESID 73 (T): N 112.024 112.024 113.357 -1.333 RESID 73 (T): HA 4.541 4.541 4.416 0.125 RESID 73 (T): C 176.905 176.905 174.193 2.712 RESID 73 (T): CA 62.235 62.235 61.966 0.269 RESID 73 (T): CB 70.677 70.677 70.814 -0.137 RESID 73 (T): H 7.967 7.967 7.605 0.362 RESID 74 (G): N 113.872 113.872 111.386 2.486 RESID 74 (G): C 176.149 176.149 174.339 1.810 RESID 74 (G): CA 45.126 45.126 46.063 -0.937 RESID 74 (G): H 8.711 8.711 8.357 0.354 RESID 75 (G): N 109.032 109.032 105.421 3.611 RESID 75 (G): C 173.012 173.012 174.142 -1.130 RESID 75 (G): CA 43.371 43.371 44.626 -1.255 RESID 75 (G): H 8.117 8.117 7.592 0.525 RESID 76 (K): N 115.705 115.705 121.501 -5.796 RESID 76 (K): HA 4.623 4.623 4.731 -0.108 RESID 76 (K): C 173.512 173.512 175.768 -2.256 RESID 76 (K): CA 55.975 55.975 56.719 -0.745 RESID 76 (K): CB 34.648 34.648 32.697 1.951 RESID 76 (K): H 7.034 7.034 7.563 -0.529 RESID 77 (S): N 114.354 114.354 116.071 -1.717 RESID 77 (S): HA 5.240 5.240 4.842 0.398 RESID 77 (S): C 176.746 176.746 176.103 0.643 RESID 77 (S): CA 57.077 57.077 56.647 0.430 RESID 77 (S): CB 69.863 69.863 66.951 2.912 RESID 77 (S): H 7.793 7.793 7.914 -0.121 RESID 78 (I): N 111.394 111.394 114.699 -3.305 RESID 78 (I): HA 4.208 4.208 4.569 -0.361 RESID 78 (I): C 176.973 176.973 175.773 1.200 RESID 78 (I): CA 63.675 63.675 63.048 0.626 RESID 78 (I): CB 37.434 37.434 37.965 -0.531 RESID 78 (I): H 8.584 8.584 8.988 -0.404 RESID 79 (Y): N 120.757 120.757 120.295 0.462 RESID 79 (Y): HA 4.718 4.718 4.687 0.031 RESID 79 (Y): C 176.316 176.316 175.935 0.381 RESID 79 (Y): CA 56.216 56.216 57.742 -1.526 RESID 79 (Y): CB 38.891 38.891 37.411 1.480 RESID 79 (Y): H 8.058 8.058 7.671 0.387 RESID 80 (G): N 106.521 106.521 108.381 -1.860 RESID 80 (G): CA 46.021 46.021 45.688 0.334 RESID 80 (G): H 7.152 7.152 7.579 -0.427 RESID 81 (E): N 122.638 122.638 125.547 -2.909 RESID 81 (E): HA 4.008 4.008 4.177 -0.169 RESID 81 (E): C 176.729 176.729 176.140 0.589 RESID 81 (E): CA 60.602 60.602 58.543 2.059 RESID 81 (E): CB 29.927 29.927 30.210 -0.283 RESID 81 (E): H 8.884 8.884 8.694 0.190 RESID 82 (K): N 112.369 112.369 113.995 -1.626 RESID 82 (K): HA 5.577 5.577 4.397 1.180 RESID 82 (K): C 176.495 176.495 174.989 1.506 RESID 82 (K): CA 53.906 53.906 55.659 -1.753 RESID 82 (K): CB 36.614 36.614 35.248 1.366 RESID 82 (K): H 7.845 7.845 7.755 0.090 RESID 83 (F): N 116.638 116.638 114.567 2.071 RESID 83 (F): HA 5.000 5.000 4.991 0.009 RESID 83 (F): C 174.501 174.501 173.536 0.965 RESID 83 (F): CA 56.032 56.032 55.973 0.059 RESID 83 (F): CB 41.258 41.258 41.064 0.194 RESID 83 (F): H 9.184 9.184 8.673 0.511 RESID 84 (E): N 119.642 119.642 118.375 1.267 RESID 84 (E): HA 3.862 3.862 4.283 -0.421 RESID 84 (E): C 177.248 177.248 175.511 1.737 RESID 84 (E): CA 56.452 56.452 54.850 1.602 RESID 84 (E): CB 29.329 29.329 30.852 -1.523 RESID 84 (E): H 9.294 9.294 8.456 0.838 RESID 85 (D): N 118.870 118.870 121.094 -2.224 RESID 85 (D): HA 4.285 4.285 4.550 -0.265 RESID 85 (D): C 177.100 177.100 176.514 0.586 RESID 85 (D): CA 54.486 54.486 55.269 -0.783 RESID 85 (D): CB 40.954 40.954 41.062 -0.109 RESID 85 (D): H 8.609 8.609 8.536 0.073 RESID 86 (E): N 131.636 131.636 126.048 5.588 RESID 86 (E): HA 3.851 3.851 4.158 -0.307 RESID 86 (E): C 177.266 177.266 175.179 2.087 RESID 86 (E): CA 60.354 60.354 58.276 2.078 RESID 86 (E): CB 31.877 31.877 31.003 0.874 RESID 86 (E): H 9.474 9.474 8.993 0.481 RESID 87 (N): N 106.916 106.916 112.332 -5.416 RESID 87 (N): HA 4.187 4.187 4.449 -0.262 RESID 87 (N): C 171.751 171.751 173.155 -1.404 RESID 87 (N): CA 52.828 52.828 52.312 0.515 RESID 87 (N): CB 39.490 39.490 38.744 0.746 RESID 87 (N): H 7.084 7.084 7.617 -0.533 RESID 88 (F): N 113.116 113.116 116.673 -3.557 RESID 88 (F): HA 5.964 5.964 4.871 1.093 RESID 88 (F): C 178.688 178.688 176.741 1.947 RESID 88 (F): CA 55.847 55.847 56.721 -0.874 RESID 88 (F): CB 38.876 38.876 38.735 0.141 RESID 88 (F): H 8.356 8.356 8.409 -0.053 RESID 89 (I): N 119.794 119.794 119.935 -0.141 RESID 89 (I): HA 3.726 3.726 3.935 -0.209 RESID 89 (I): C 178.596 178.596 176.282 2.314 RESID 89 (I): CA 64.996 64.996 63.463 1.533 RESID 89 (I): CB 39.000 39.000 38.188 0.812 RESID 89 (I): H 8.314 8.314 7.704 0.610 RESID 90 (L): N 117.361 117.361 120.011 -2.650 RESID 90 (L): HA 4.516 4.516 4.393 0.123 RESID 90 (L): C 177.345 177.345 175.336 2.009 RESID 90 (L): CA 54.196 54.196 54.079 0.117 RESID 90 (L): CB 42.100 42.100 42.184 -0.084 RESID 90 (L): H 7.777 7.777 8.032 -0.255 RESID 91 (K): N 119.096 119.096 120.790 -1.694 RESID 91 (K): HA 4.635 4.635 4.729 -0.094 RESID 91 (K): C 177.296 177.296 176.125 1.171 RESID 91 (K): CA 54.689 54.689 54.693 -0.004 RESID 91 (K): CB 34.841 34.841 35.038 -0.198 RESID 91 (K): H 8.086 8.086 8.471 -0.385 RESID 92 (H): N 122.578 122.578 119.609 2.969 RESID 92 (H): HA 4.408 4.408 4.646 -0.238 RESID 92 (H): C 178.794 178.794 174.660 4.134 RESID 92 (H): CA 56.886 56.886 56.137 0.749 RESID 92 (H): CB 26.041 26.041 28.086 -2.045 RESID 92 (H): H 10.736 10.736 9.036 1.700 RESID 93 (T): N 110.479 110.479 114.155 -3.676 RESID 93 (T): HA 4.056 4.056 4.389 -0.333 RESID 93 (T): C 176.456 176.456 174.302 2.154 RESID 93 (T): CA 63.324 63.324 62.265 1.059 RESID 93 (T): CB 69.416 69.416 69.073 0.343 RESID 93 (T): H 7.315 7.315 7.689 -0.374 RESID 94 (G): N 107.272 107.272 108.974 -1.702 RESID 94 (G): C 178.117 178.117 171.529 6.588 RESID 94 (G): H 7.530 7.530 7.493 0.037 RESID 95 (P): HA 3.856 3.856 4.385 -0.529 RESID 95 (P): CA 62.687 62.687 62.386 0.301 RESID 95 (P): CB 32.137 32.137 33.044 -0.907 RESID 96 (G): N 110.210 110.210 109.713 0.497 RESID 96 (G): C 174.025 174.025 174.781 -0.756 RESID 96 (G): CA 45.068 45.068 45.377 -0.309 RESID 96 (G): H 9.305 9.305 8.569 0.736 RESID 97 (I): N 121.517 121.517 121.507 0.010 RESID 97 (I): HA 4.173 4.173 4.052 0.121 RESID 97 (I): C 174.196 174.196 174.712 -0.516 RESID 97 (I): CA 59.398 59.398 59.996 -0.598 RESID 97 (I): CB 37.922 37.922 35.897 2.025 RESID 97 (I): H 6.826 6.826 7.792 -0.966 RESID 98 (L): N 128.948 128.948 131.294 -2.346 RESID 98 (L): HA 5.010 5.010 4.804 0.206 RESID 98 (L): C 175.316 175.316 174.744 0.572 RESID 98 (L): CA 53.350 53.350 53.489 -0.139 RESID 98 (L): CB 43.813 43.813 42.878 0.935 RESID 98 (L): H 7.907 7.907 7.855 0.052 RESID 99 (S): N 118.834 118.834 120.991 -2.157 RESID 99 (S): HA 5.346 5.346 4.842 0.504 RESID 99 (S): C 175.732 175.732 172.463 3.269 RESID 99 (S): CA 55.011 55.011 55.936 -0.925 RESID 99 (S): CB 65.370 65.370 65.416 -0.046 RESID 99 (S): H 8.307 8.307 8.386 -0.079 RESID 100 (M): N 123.079 123.079 123.401 -0.322 RESID 100 (M): HA 5.338 5.338 4.697 0.641 RESID 100 (M): C 178.920 178.920 175.590 3.330 RESID 100 (M): CA 53.853 53.853 55.263 -1.410 RESID 100 (M): H 8.563 8.563 7.896 0.667 RESID 101 (A): N 126.225 126.225 123.409 2.816 RESID 101 (A): HA 4.362 4.362 5.048 -0.686 RESID 101 (A): C 176.471 176.471 176.737 -0.266 RESID 101 (A): CA 51.743 51.743 51.380 0.363 RESID 101 (A): CB 19.619 19.619 21.295 -1.676 RESID 101 (A): H 8.114 8.114 8.372 -0.258 RESID 102 (N): N 113.398 113.398 116.743 -3.345 RESID 102 (N): HA 4.647 4.647 4.969 -0.322 RESID 102 (N): C 174.740 174.740 173.503 1.237 RESID 102 (N): CA 54.102 54.102 52.712 1.390 RESID 102 (N): CB 40.597 40.597 40.053 0.544 RESID 102 (N): H 8.062 8.062 8.759 -0.697 RESID 103 (A): N 123.487 123.487 121.580 1.907 RESID 103 (A): HA 4.868 4.868 4.585 0.282 RESID 103 (A): C 177.823 177.823 176.142 1.681 RESID 103 (A): CA 50.380 50.380 51.999 -1.619 RESID 103 (A): CB 19.295 19.295 19.190 0.105 RESID 103 (A): H 8.822 8.822 8.593 0.229 RESID 104 (G): N 109.271 109.271 107.437 1.834 RESID 104 (G): CA 43.559 43.559 44.889 -1.330 RESID 104 (G): H 8.181 8.181 7.648 0.533 RESID 105 (P): HA 4.385 4.385 4.457 -0.072 RESID 105 (P): C 177.209 177.209 177.338 -0.129 RESID 105 (P): CA 63.976 63.976 63.049 0.927 RESID 105 (P): CB 32.136 32.136 32.054 0.082 RESID 106 (N): N 119.146 119.146 118.004 1.142 RESID 106 (N): HA 4.052 4.052 4.570 -0.518 RESID 106 (N): C 175.857 175.857 175.067 0.790 RESID 106 (N): CA 54.279 54.279 54.896 -0.617 RESID 106 (N): CB 37.248 37.248 38.023 -0.775 RESID 106 (N): H 8.912 8.912 9.261 -0.349 RESID 107 (T): N 110.101 110.101 112.310 -2.209 RESID 107 (T): HA 4.493 4.493 4.336 0.157 RESID 107 (T): C 174.713 174.713 174.044 0.669 RESID 107 (T): CA 60.294 60.294 62.750 -2.456 RESID 107 (T): CB 69.030 69.030 69.442 -0.412 RESID 107 (T): H 10.191 10.191 7.691 2.500 RESID 108 (N): N 120.592 120.592 119.559 1.033 RESID 108 (N): HA 4.210 4.210 4.855 -0.645 RESID 108 (N): C 175.078 175.078 175.682 -0.604 RESID 108 (N): CA 55.287 55.287 52.991 2.296 RESID 108 (N): CB 39.036 39.036 39.393 -0.357 RESID 108 (N): H 7.410 7.410 7.321 0.089 RESID 109 (G): N 110.835 110.835 108.873 1.962 RESID 109 (G): C 172.087 172.087 173.783 -1.696 RESID 109 (G): CA 45.940 45.940 44.969 0.971 RESID 109 (G): H 9.192 9.192 8.140 1.052 RESID 110 (S): N 117.149 117.149 118.471 -1.322 RESID 110 (S): HA 4.751 4.751 4.858 -0.107 RESID 110 (S): C 177.075 177.075 174.435 2.640 RESID 110 (S): CA 57.526 57.526 57.252 0.274 RESID 110 (S): CB 66.180 66.180 63.907 2.273 RESID 110 (S): H 8.793 8.793 7.404 1.389 RESID 111 (Q): N 124.594 124.594 120.163 4.431 RESID 111 (Q): HA 4.225 4.225 4.058 0.167 RESID 111 (Q): C 179.174 179.174 174.986 4.188 RESID 111 (Q): CA 58.144 58.144 57.182 0.962 RESID 111 (Q): CB 31.558 31.558 28.009 3.550 RESID 111 (Q): H 8.438 8.438 8.377 0.061 RESID 112 (F): N 118.008 118.008 114.598 3.410 RESID 112 (F): HA 5.806 5.806 5.450 0.356 RESID 112 (F): C 172.840 172.840 173.260 -0.420 RESID 112 (F): CA 55.584 55.584 55.706 -0.122 RESID 112 (F): CB 43.323 43.323 42.885 0.438 RESID 112 (F): H 8.120 8.120 7.995 0.125 RESID 113 (F): N 116.406 116.406 114.661 1.745 RESID 113 (F): HA 5.739 5.739 5.516 0.223 RESID 113 (F): C 175.349 175.349 173.118 2.231 RESID 113 (F): CA 54.684 54.684 55.889 -1.205 RESID 113 (F): CB 42.825 42.825 42.578 0.247 RESID 113 (F): H 9.832 9.832 8.751 1.081 RESID 114 (I): N 118.683 118.683 119.742 -1.059 RESID 114 (I): HA 4.842 4.842 4.655 0.187 RESID 114 (I): C 178.414 178.414 175.686 2.728 RESID 114 (I): CA 60.265 60.265 59.877 0.388 RESID 114 (I): CB 40.466 40.466 39.768 0.698 RESID 114 (I): H 9.156 9.156 8.640 0.516 RESID 115 (C): N 125.524 125.524 129.132 -3.608 RESID 115 (C): HA 4.808 4.808 4.839 -0.031 RESID 115 (C): C 177.658 177.658 176.443 1.215 RESID 115 (C): CA 60.803 60.803 57.640 3.163 RESID 115 (C): CB 28.723 28.723 26.323 2.400 RESID 115 (C): H 9.616 9.616 8.964 0.652 RESID 116 (T): N 115.801 115.801 117.397 -1.596 RESID 116 (T): HA 4.380 4.380 4.136 0.244 RESID 116 (T): C 178.496 178.496 174.410 4.086 RESID 116 (T): CA 60.844 60.844 64.288 -3.444 RESID 116 (T): CB 66.730 66.730 69.005 -2.275 RESID 116 (T): H 8.990 8.990 8.380 0.610 RESID 117 (A): N 122.356 122.356 124.865 -2.509 RESID 117 (A): HA 4.420 4.420 4.564 -0.144 RESID 117 (A): C 176.114 176.114 176.337 -0.223 RESID 117 (A): CA 50.668 50.668 50.634 0.034 RESID 117 (A): CB 22.795 22.795 20.607 2.188 RESID 117 (A): H 7.641 7.641 7.340 0.301 RESID 118 (K): N 119.855 119.855 121.725 -1.870 RESID 118 (K): HA 3.840 3.840 4.359 -0.519 RESID 118 (K): C 177.211 177.211 176.615 0.596 RESID 118 (K): CA 57.913 57.913 55.994 1.919 RESID 118 (K): CB 32.708 32.708 29.965 2.743 RESID 118 (K): H 8.693 8.693 8.561 0.132 RESID 119 (T): N 119.004 119.004 115.533 3.471 RESID 119 (T): HA 3.730 3.730 3.526 0.204 RESID 119 (T): C 177.928 177.928 175.023 2.905 RESID 119 (T): CA 57.301 57.301 60.287 -2.986 RESID 119 (T): CB 68.717 68.717 67.983 0.735 RESID 119 (T): H 7.373 7.373 8.078 -0.705 RESID 120 (E): N 124.713 124.713 124.273 0.440 RESID 120 (E): HA 4.162 4.162 4.096 0.066 RESID 120 (E): C 178.190 178.190 177.710 0.480 RESID 120 (E): CA 59.334 59.334 58.546 0.788 RESID 120 (E): CB 29.322 29.322 29.175 0.147 RESID 120 (E): H 9.139 9.139 7.918 1.221 RESID 121 (W): N 117.782 117.782 117.125 0.657 RESID 121 (W): HA 4.716 4.716 4.604 0.112 RESID 121 (W): C 177.244 177.244 176.018 1.226 RESID 121 (W): CA 59.748 59.748 57.148 2.600 RESID 121 (W): CB 26.947 26.947 28.426 -1.479 RESID 121 (W): H 7.297 7.297 7.799 -0.502 RESID 122 (L): N 119.806 119.806 118.813 0.993 RESID 122 (L): HA 4.315 4.315 4.363 -0.048 RESID 122 (L): C 173.304 173.304 175.999 -2.695 RESID 122 (L): CA 54.543 54.543 53.964 0.579 RESID 122 (L): CB 39.075 39.075 41.008 -1.933 RESID 122 (L): H 7.037 7.037 7.132 -0.095 RESID 123 (D): N 122.205 122.205 120.664 1.541 RESID 123 (D): HA 5.222 5.222 4.842 0.380 RESID 123 (D): C 179.276 179.276 177.113 2.163 RESID 123 (D): CA 55.889 55.889 54.943 0.946 RESID 123 (D): CB 39.517 39.517 41.396 -1.879 RESID 123 (D): H 7.643 7.643 7.505 0.138 RESID 124 (G): N 111.205 111.205 108.029 3.176 RESID 124 (G): C 173.148 173.148 173.828 -0.680 RESID 124 (G): CA 45.114 45.114 45.673 -0.559 RESID 124 (G): H 9.550 9.550 8.756 0.794 RESID 125 (K): N 115.408 115.408 117.213 -1.805 RESID 125 (K): HA 4.173 4.173 4.717 -0.544 RESID 125 (K): C 176.351 176.351 174.937 1.414 RESID 125 (K): CA 56.341 56.341 54.066 2.275 RESID 125 (K): CB 35.504 35.504 35.403 0.101 RESID 125 (K): H 7.765 7.765 7.691 0.074 RESID 126 (H): N 119.526 119.526 118.235 1.291 RESID 126 (H): HA 4.863 4.863 4.879 -0.016 RESID 126 (H): C 174.784 174.784 176.605 -1.821 RESID 126 (H): CA 54.923 54.923 54.827 0.096 RESID 126 (H): CB 31.675 31.675 28.837 2.838 RESID 126 (H): H 7.600 7.600 8.420 -0.820 RESID 127 (V): N 125.009 125.009 123.904 1.105 RESID 127 (V): HA 4.307 4.307 3.893 0.414 RESID 127 (V): C 176.442 176.442 176.598 -0.156 RESID 127 (V): CA 63.893 63.893 64.067 -0.174 RESID 127 (V): CB 33.553 33.553 31.505 2.048 RESID 127 (V): H 8.523 8.523 7.973 0.550 RESID 128 (V): N 133.065 133.065 126.931 6.134 RESID 128 (V): HA 4.176 4.176 3.695 0.481 RESID 128 (V): C 176.113 176.113 175.484 0.629 RESID 128 (V): CA 63.172 63.172 63.651 -0.479 RESID 128 (V): CB 31.612 31.612 32.107 -0.495 RESID 128 (V): H 9.474 9.474 8.058 1.416 RESID 129 (F): N 117.892 117.892 119.393 -1.501 RESID 129 (F): HA 5.308 5.308 4.986 0.322 RESID 129 (F): C 173.725 173.725 173.976 -0.251 RESID 129 (F): CA 55.969 55.969 56.880 -0.911 RESID 129 (F): CB 42.581 42.581 40.454 2.127 RESID 129 (F): H 8.138 8.138 8.137 0.001 RESID 130 (G): N 110.747 110.747 106.252 4.495 RESID 130 (G): C 171.591 171.591 172.085 -0.494 RESID 130 (G): CA 46.505 46.505 43.094 3.411 RESID 130 (G): H 7.356 7.356 7.159 0.197 RESID 131 (K): N 115.453 115.453 121.689 -6.236 RESID 131 (K): HA 5.246 5.246 4.831 0.415 RESID 131 (K): C 176.109 176.109 174.908 1.201 RESID 131 (K): CA 54.887 54.887 55.508 -0.621 RESID 131 (K): CB 36.077 36.077 36.849 -0.772 RESID 131 (K): H 8.390 8.390 7.946 0.444 RESID 132 (V): N 124.311 124.311 129.335 -5.024 RESID 132 (V): HA 3.955 3.955 4.054 -0.099 RESID 132 (V): C 176.489 176.489 175.772 0.717 RESID 132 (V): CA 64.284 64.284 63.261 1.023 RESID 132 (V): CB 32.709 32.709 32.141 0.568 RESID 132 (V): H 9.071 9.071 8.489 0.582 RESID 133 (K): N 131.670 131.670 128.589 3.081 RESID 133 (K): HA 4.483 4.483 4.262 0.221 RESID 133 (K): C 176.283 176.283 176.699 -0.416 RESID 133 (K): CA 56.978 56.978 57.873 -0.895 RESID 133 (K): CB 34.028 34.028 33.005 1.023 RESID 133 (K): H 9.494 9.494 8.354 1.140 RESID 134 (E): N 118.417 118.417 118.864 -0.447 RESID 134 (E): HA 4.639 4.639 4.478 0.161 RESID 134 (E): C 175.925 175.925 175.296 0.629 RESID 134 (E): CA 55.235 55.235 55.855 -0.620 RESID 134 (E): CB 32.909 32.909 32.655 0.254 RESID 134 (E): H 7.571 7.571 7.489 0.082 RESID 135 (G): N 108.109 108.109 110.604 -2.495 RESID 135 (G): C 178.060 178.060 175.155 2.905 RESID 135 (G): CA 46.195 46.195 45.501 0.694 RESID 135 (G): H 8.695 8.695 8.861 -0.166 RESID 136 (M): N 122.582 122.582 119.329 3.253 RESID 136 (M): HA 4.496 4.496 4.067 0.429 RESID 136 (M): C 178.649 178.649 176.776 1.873 RESID 136 (M): CA 56.829 56.829 56.970 -0.141 RESID 136 (M): CB 30.215 30.215 32.361 -2.146 RESID 136 (M): H 8.854 8.854 8.507 0.347 RESID 137 (N): N 114.457 114.457 117.014 -2.557 RESID 137 (N): HA 4.504 4.504 4.603 -0.099 RESID 137 (N): C 178.441 178.441 177.753 0.688 RESID 137 (N): CA 55.819 55.819 56.319 -0.500 RESID 137 (N): CB 36.016 36.016 37.528 -1.512 RESID 137 (N): H 8.932 8.932 8.726 0.206 RESID 138 (I): N 124.190 124.190 119.435 4.755 RESID 138 (I): HA 3.800 3.800 3.917 -0.117 RESID 138 (I): C 178.595 178.595 177.550 1.045 RESID 138 (I): CA 61.581 61.581 62.669 -1.088 RESID 138 (I): CB 34.468 34.468 36.885 -2.417 RESID 138 (I): H 7.686 7.686 7.288 0.398 RESID 139 (V): N 121.912 121.912 121.187 0.725 RESID 139 (V): HA 3.879 3.879 3.636 0.243 RESID 139 (V): C 179.051 179.051 177.998 1.053 RESID 139 (V): CA 66.206 66.206 67.461 -1.255 RESID 139 (V): CB 31.195 31.195 31.208 -0.013 RESID 139 (V): H 7.286 7.286 7.526 -0.240 RESID 140 (E): N 117.357 117.357 118.639 -1.282 RESID 140 (E): HA 4.095 4.095 3.958 0.137 RESID 140 (E): C 180.486 180.486 178.376 2.110 RESID 140 (E): CA 59.336 59.336 59.006 0.330 RESID 140 (E): CB 30.199 30.199 29.340 0.859 RESID 140 (E): H 8.309 8.309 7.970 0.339 RESID 141 (A): N 121.133 121.133 122.149 -1.016 RESID 141 (A): HA 4.118 4.118 4.054 0.064 RESID 141 (A): C 181.524 181.524 179.948 1.576 RESID 141 (A): CA 54.771 54.771 54.860 -0.089 RESID 141 (A): CB 18.207 18.207 18.494 -0.287 RESID 141 (A): H 7.539 7.539 7.633 -0.094 RESID 142 (M): N 117.513 117.513 116.863 0.650 RESID 142 (M): HA 3.993 3.993 4.500 -0.507 RESID 142 (M): C 178.862 178.862 178.634 0.228 RESID 142 (M): CA 59.678 59.678 58.797 0.881 RESID 142 (M): CB 33.723 33.723 32.213 1.510 RESID 142 (M): H 8.284 8.284 8.284 -0.000 RESID 143 (E): N 116.365 116.365 120.422 -4.057 RESID 143 (E): HA 3.772 3.772 4.089 -0.317 RESID 143 (E): C 179.051 179.051 178.926 0.125 RESID 143 (E): CA 59.345 59.345 59.043 0.302 RESID 143 (E): CB 30.470 30.470 29.446 1.024 RESID 143 (E): H 7.853 7.853 8.144 -0.291 RESID 144 (R): N 114.753 114.753 117.565 -2.812 RESID 144 (R): HA 3.978 3.978 4.147 -0.169 RESID 144 (R): C 178.222 178.222 177.424 0.798 RESID 144 (R): CA 57.669 57.669 57.152 0.517 RESID 144 (R): CB 29.523 29.523 30.259 -0.736 RESID 144 (R): H 7.082 7.082 7.386 -0.304 RESID 145 (F): N 115.388 115.388 118.022 -2.634 RESID 145 (F): HA 4.851 4.851 4.537 0.314 RESID 145 (F): C 176.868 176.868 175.288 1.580 RESID 145 (F): CA 57.717 57.717 58.268 -0.551 RESID 145 (F): CB 38.998 38.998 38.550 0.448 RESID 145 (F): H 7.651 7.651 7.386 0.265 RESID 146 (G): N 104.842 104.842 107.498 -2.656 RESID 146 (G): C 172.946 172.946 173.714 -0.768 RESID 146 (G): CA 44.065 44.065 44.186 -0.121 RESID 146 (G): H 7.551 7.551 7.482 0.069 RESID 147 (S): N 110.079 110.079 112.933 -2.854 RESID 147 (S): HA 4.813 4.813 4.820 -0.007 RESID 147 (S): C 176.384 176.384 175.493 0.891 RESID 147 (S): CA 58.165 58.165 57.085 1.080 RESID 147 (S): CB 65.804 65.804 66.466 -0.662 RESID 147 (S): H 8.229 8.229 8.100 0.129 RESID 148 (R): N 120.299 120.299 122.075 -1.776 RESID 148 (R): HA 4.221 4.221 4.184 0.037 RESID 148 (R): C 177.709 177.709 176.527 1.182 RESID 148 (R): CA 59.810 59.810 58.326 1.484 RESID 148 (R): CB 29.896 29.896 29.782 0.114 RESID 148 (R): H 8.850 8.850 8.793 0.057 RESID 149 (N): N 111.689 111.689 115.290 -3.601 RESID 149 (N): HA 4.901 4.901 4.662 0.239 RESID 149 (N): C 177.708 177.708 176.075 1.633 RESID 149 (N): CA 52.305 52.305 52.892 -0.587 RESID 149 (N): CB 38.477 38.477 37.828 0.649 RESID 149 (N): H 7.891 7.891 8.042 -0.151 RESID 150 (G): N 110.138 110.138 107.528 2.610 RESID 150 (G): C 174.368 174.368 173.954 0.414 RESID 150 (G): CA 45.257 45.257 44.623 0.634 RESID 150 (G): H 8.087 8.087 7.840 0.247 RESID 151 (K): N 119.859 119.859 123.667 -3.808 RESID 151 (K): HA 4.466 4.466 4.374 0.092 RESID 151 (K): C 179.533 179.533 176.043 3.490 RESID 151 (K): CA 57.088 57.088 56.635 0.453 RESID 151 (K): CB 32.435 32.435 33.559 -1.124 RESID 151 (K): H 7.534 7.534 8.082 -0.548 RESID 152 (T): N 116.442 116.442 118.128 -1.686 RESID 152 (T): HA 5.579 5.579 4.528 1.051 RESID 152 (T): C 176.969 176.969 174.663 2.306 RESID 152 (T): CA 60.097 60.097 61.651 -1.554 RESID 152 (T): CB 71.324 71.324 68.757 2.567 RESID 152 (T): H 8.837 8.837 8.709 0.128 RESID 153 (S): N 117.113 117.113 120.283 -3.170 RESID 153 (S): HA 4.574 4.574 4.358 0.216 RESID 153 (S): C 175.737 175.737 175.134 0.603 RESID 153 (S): CA 58.222 58.222 60.727 -2.505 RESID 153 (S): CB 63.922 63.922 63.484 0.438 RESID 153 (S): H 9.424 9.424 8.618 0.806 RESID 154 (K): N 119.347 119.347 119.930 -0.583 RESID 154 (K): HA 4.594 4.594 4.569 0.025 RESID 154 (K): C 175.436 175.436 175.734 -0.298 RESID 154 (K): CA 54.578 54.578 53.834 0.744 RESID 154 (K): CB 38.443 38.443 33.662 4.781 RESID 154 (K): H 7.566 7.566 7.382 0.184 RESID 155 (K): N 121.869 121.869 123.983 -2.114 RESID 155 (K): HA 4.348 4.348 4.374 -0.026 RESID 155 (K): C 176.946 176.946 175.828 1.118 RESID 155 (K): CA 56.325 56.325 55.339 0.986 RESID 155 (K): CB 32.136 32.136 31.085 1.051 RESID 155 (K): H 8.820 8.820 8.485 0.335 RESID 156 (I): N 134.145 134.145 128.778 5.367 RESID 156 (I): HA 5.134 5.134 4.850 0.284 RESID 156 (I): C 177.451 177.451 175.276 2.175 RESID 156 (I): CA 59.538 59.538 60.766 -1.228 RESID 156 (I): CB 37.167 37.167 38.122 -0.955 RESID 156 (I): H 9.609 9.609 7.950 1.659 RESID 157 (T): N 117.447 117.447 117.668 -0.221 RESID 157 (T): HA 5.311 5.311 5.382 -0.071 RESID 157 (T): C 174.572 174.572 174.562 0.010 RESID 157 (T): CA 59.679 59.679 59.572 0.107 RESID 157 (T): CB 72.708 72.708 72.090 0.618 RESID 157 (T): H 9.281 9.281 9.056 0.225 RESID 158 (I): N 121.950 121.950 125.141 -3.191 RESID 158 (I): HA 4.293 4.293 4.314 -0.021 RESID 158 (I): C 175.631 175.631 176.284 -0.653 RESID 158 (I): CA 60.992 60.992 62.221 -1.229 RESID 158 (I): CB 36.826 36.826 36.457 0.369 RESID 158 (I): H 8.624 8.624 8.836 -0.212 RESID 159 (A): N 132.727 132.727 131.246 1.481 RESID 159 (A): HA 4.179 4.179 3.993 0.186 RESID 159 (A): C 179.489 179.489 176.940 2.549 RESID 159 (A): CA 54.243 54.243 55.080 -0.837 RESID 159 (A): CB 18.804 18.804 19.253 -0.449 RESID 159 (A): H 8.910 8.910 8.732 0.178 RESID 160 (D): N 111.561 111.561 112.886 -1.325 RESID 160 (D): HA 4.937 4.937 5.075 -0.138 RESID 160 (D): C 173.920 173.920 174.595 -0.675 RESID 160 (D): CA 52.873 52.873 53.434 -0.561 RESID 160 (D): CB 43.620 43.620 45.203 -1.583 RESID 160 (D): H 8.107 8.107 7.820 0.287 RESID 161 (C): N 116.145 116.145 116.220 -0.075 RESID 161 (C): HA 4.626 4.626 5.618 -0.992 RESID 161 (C): C 173.426 173.426 174.499 -1.073 RESID 161 (C): CA 55.518 55.518 55.947 -0.428 RESID 161 (C): CB 31.463 31.463 31.529 -0.066 RESID 161 (C): H 8.640 8.640 8.614 0.026 RESID 162 (G): N 104.114 104.114 108.304 -4.190 RESID 162 (G): C 171.116 171.116 173.457 -2.341 RESID 162 (G): CA 45.436 45.436 44.975 0.461 RESID 162 (G): H 6.889 6.889 8.538 -1.649 RESID 163 (Q): N 121.022 121.022 118.550 2.472 RESID 163 (Q): HA 5.150 5.150 4.193 0.957 RESID 163 (Q): C 176.548 176.548 174.887 1.661 RESID 163 (Q): CA 54.794 54.794 55.810 -1.016 RESID 163 (Q): CB 30.765 30.765 29.348 1.417 RESID 163 (Q): H 9.062 9.062 7.889 1.173 RESID 164 (L): N 126.034 126.034 124.734 1.300 RESID 164 (L): HA 4.641 4.641 4.366 0.275 RESID 164 (L): C 177.108 177.108 175.919 1.189 RESID 164 (L): CA 55.036 55.036 54.696 0.340 RESID 164 (L): CB 43.560 43.560 40.943 2.618 RESID 164 (L): H 8.639 8.639 8.140 0.499 N HA C CA CB H RESID 3 (N): 5.619 0.289 ----- -0.191 -0.527 0.694 RESID 4 (P): ----- 0.496 -0.161 -0.275 1.206 ----- RESID 5 (T): -5.738 0.803 2.057 -1.202 0.924 0.871 RESID 6 (V): -0.670 0.936 1.289 -2.109 3.048 -0.052 RESID 7 (F): -7.597 0.525 0.247 0.720 0.779 0.769 RESID 8 (F): -5.981 0.413 1.997 -2.441 -0.789 1.084 RESID 9 (D): 1.356 0.552 1.208 0.691 -0.797 0.891 RESID 10 (I): 0.041 1.058 2.382 -1.279 1.109 0.642 RESID 11 (A): 0.830 0.354 0.508 0.673 1.112 0.683 RESID 12 (V): -6.796 0.555 1.482 -1.449 1.238 0.688 RESID 13 (D): 1.797 0.097 0.302 0.470 0.825 0.850 RESID 14 (G): -1.992 ----- 0.296 0.014 ----- 0.523 RESID 15 (E): 1.078 0.194 ----- 0.106 0.886 0.476 RESID 16 (P): ----- -0.226 0.736 1.607 0.820 ----- RESID 17 (L): -0.445 0.511 0.500 0.194 1.267 0.638 RESID 18 (G): -2.992 ----- -0.446 -0.079 ----- -0.120 RESID 19 (R): 2.179 0.595 0.926 0.092 0.160 0.033 RESID 20 (V): 4.747 0.134 0.558 -0.415 -0.235 1.171 RESID 21 (S): 0.996 0.262 1.110 -0.980 1.827 -0.000 RESID 22 (F): -4.699 0.383 1.068 -0.582 2.562 0.296 RESID 23 (E): -1.850 0.567 0.112 -0.525 2.259 0.005 RESID 24 (L): -4.638 0.190 1.019 -2.133 0.900 -0.139 RESID 25 (F): 1.307 0.401 1.757 -2.631 -0.537 -0.302 RESID 26 (A): 3.167 -0.275 -1.292 -0.848 0.042 0.754 RESID 27 (D): -1.867 -0.231 0.770 -0.980 -1.351 0.394 RESID 28 (K): -0.592 0.191 0.556 -1.297 1.363 -0.037 RESID 29 (V): -0.605 -0.467 ----- -0.286 -0.564 0.477 RESID 30 (P): ----- 0.050 3.135 0.611 -0.612 ----- RESID 31 (K): 5.015 0.125 3.965 1.444 0.608 2.606 RESID 32 (T): 11.062 -0.162 2.532 1.363 0.251 2.194 RESID 33 (A): 1.817 -0.278 -0.232 0.783 0.034 1.450 RESID 34 (E): -1.647 0.548 -0.162 -0.723 -1.334 0.072 RESID 35 (N): -2.845 -0.302 -1.845 0.649 1.307 -0.653 RESID 36 (F): -2.438 0.045 2.233 0.574 0.837 -0.376 RESID 37 (R): 0.547 -0.220 1.010 0.847 -0.360 0.859 RESID 38 (A): -2.595 -0.278 3.505 0.067 -0.180 0.798 RESID 39 (L): 1.907 -0.431 1.666 -0.453 -0.354 0.262 RESID 40 (S): 4.664 0.083 -1.295 1.765 -0.109 -0.042 RESID 41 (T): -3.476 0.271 2.999 -1.281 0.049 -0.004 RESID 42 (G): -1.835 ----- 2.695 0.353 ----- -0.215 RESID 43 (E): -1.654 0.020 -0.032 0.770 ----- -0.048 RESID 44 (K): 1.910 0.030 0.946 -0.332 -1.786 1.782 RESID 45 (G): -2.220 ----- -1.748 -1.429 ----- 0.151 RESID 46 (F): -7.477 0.408 -2.995 -3.707 0.864 -0.878 RESID 47 (G): -1.462 ----- -2.524 0.202 ----- -0.455 RESID 48 (Y): -6.761 0.064 3.134 -1.668 1.366 -1.305 RESID 49 (K): 0.198 -0.682 1.988 6.458 -2.425 0.974 RESID 50 (G): 2.287 ----- 0.833 0.032 ----- 1.032 RESID 51 (S): 0.846 0.136 -2.393 0.681 0.181 0.710 RESID 52 (C): -8.420 0.618 3.265 -1.112 1.938 1.649 RESID 53 (F): 4.303 0.106 -0.014 0.706 -1.668 -0.006 RESID 54 (H): 0.770 -0.206 2.081 1.746 -0.645 -0.593 RESID 55 (R): 2.329 -0.079 0.841 0.011 2.379 -0.100 RESID 56 (I): 0.579 -0.022 0.814 0.949 -0.924 0.375 RESID 57 (I): 2.629 0.124 ----- 0.113 -1.597 -0.375 RESID 58 (P): ----- -0.003 1.007 -0.562 0.049 ----- RESID 59 (G): 2.744 ----- -0.331 -0.817 ----- 1.216 RESID 60 (F): 0.474 0.200 1.323 -1.308 -1.880 -0.085 RESID 61 (M): -7.076 0.172 1.905 0.524 -0.933 -0.197 RESID 62 (C): -8.435 -0.059 0.727 0.905 0.846 -0.343 RESID 63 (Q): 0.895 0.073 0.627 0.276 -2.424 0.876 RESID 64 (G): 1.301 ----- 2.083 0.791 ----- -0.899 RESID 65 (G): 0.072 ----- 1.785 1.300 ----- 1.630 RESID 66 (D): 3.813 -0.210 1.276 -3.670 -2.086 1.901 RESID 67 (F): -1.637 0.354 -0.702 -4.655 -0.745 -1.079 RESID 68 (T): -6.335 0.653 2.816 0.069 0.375 -0.931 RESID 69 (R): -4.715 0.481 ----- -1.401 2.073 -0.190 RESID 70 (H): -8.739 -0.322 1.211 2.386 -1.435 -1.946 RESID 71 (N): -7.823 0.154 1.588 -0.496 1.852 -0.612 RESID 72 (G): -0.714 ----- 2.493 -1.016 ----- 1.625 RESID 73 (T): -1.333 0.125 2.712 0.269 -0.137 0.362 RESID 74 (G): 2.486 ----- 1.810 -0.937 ----- 0.354 RESID 75 (G): 3.611 ----- -1.130 -1.255 ----- 0.525 RESID 76 (K): -5.796 -0.108 -2.256 -0.745 1.951 -0.529 RESID 77 (S): -1.717 0.398 0.643 0.430 2.912 -0.121 RESID 78 (I): -3.305 -0.361 1.200 0.626 -0.531 -0.404 RESID 79 (Y): 0.462 0.031 0.381 -1.526 1.480 0.387 RESID 80 (G): -1.860 ----- ----- 0.334 ----- -0.427 RESID 81 (E): -2.909 -0.169 0.589 2.059 -0.283 0.190 RESID 82 (K): -1.626 1.180 1.506 -1.753 1.366 0.090 RESID 83 (F): 2.071 0.009 0.965 0.059 0.194 0.511 RESID 84 (E): 1.267 -0.421 1.737 1.602 -1.523 0.838 RESID 85 (D): -2.224 -0.265 0.586 -0.783 -0.109 0.073 RESID 86 (E): 5.588 -0.307 2.087 2.078 0.874 0.481 RESID 87 (N): -5.416 -0.262 -1.404 0.515 0.746 -0.533 RESID 88 (F): -3.557 1.093 1.947 -0.874 0.141 -0.053 RESID 89 (I): -0.141 -0.209 2.314 1.533 0.812 0.610 RESID 90 (L): -2.650 0.123 2.009 0.117 -0.084 -0.255 RESID 91 (K): -1.694 -0.094 1.171 -0.004 -0.198 -0.385 RESID 92 (H): 2.969 -0.238 4.134 0.749 -2.045 1.700 RESID 93 (T): -3.676 -0.333 2.154 1.059 0.343 -0.374 RESID 94 (G): -1.702 ----- 6.588 ----- ----- 0.037 RESID 95 (P): ----- -0.529 ----- 0.301 -0.907 ----- RESID 96 (G): 0.497 ----- -0.756 -0.309 ----- 0.736 RESID 97 (I): 0.010 0.121 -0.516 -0.598 2.025 -0.966 RESID 98 (L): -2.346 0.206 0.572 -0.139 0.935 0.052 RESID 99 (S): -2.157 0.504 3.269 -0.925 -0.046 -0.079 RESID 100 (M): -0.322 0.641 3.330 -1.410 ----- 0.667 RESID 101 (A): 2.816 -0.686 -0.266 0.363 -1.676 -0.258 RESID 102 (N): -3.345 -0.322 1.237 1.390 0.544 -0.697 RESID 103 (A): 1.907 0.282 1.681 -1.619 0.105 0.229 RESID 104 (G): 1.834 ----- ----- -1.330 ----- 0.533 RESID 105 (P): ----- -0.072 -0.129 0.927 0.082 ----- RESID 106 (N): 1.142 -0.518 0.790 -0.617 -0.775 -0.349 RESID 107 (T): -2.209 0.157 0.669 -2.456 -0.412 2.500 RESID 108 (N): 1.033 -0.645 -0.604 2.296 -0.357 0.089 RESID 109 (G): 1.962 ----- -1.696 0.971 ----- 1.052 RESID 110 (S): -1.322 -0.107 2.640 0.274 2.273 1.389 RESID 111 (Q): 4.431 0.167 4.188 0.962 3.550 0.061 RESID 112 (F): 3.410 0.356 -0.420 -0.122 0.438 0.125 RESID 113 (F): 1.745 0.223 2.231 -1.205 0.247 1.081 RESID 114 (I): -1.059 0.187 2.728 0.388 0.698 0.516 RESID 115 (C): -3.608 -0.031 1.215 3.163 2.400 0.652 RESID 116 (T): -1.596 0.244 4.086 -3.444 -2.275 0.610 RESID 117 (A): -2.509 -0.144 -0.223 0.034 2.188 0.301 RESID 118 (K): -1.870 -0.519 0.596 1.919 2.743 0.132 RESID 119 (T): 3.471 0.204 2.905 -2.986 0.735 -0.705 RESID 120 (E): 0.440 0.066 0.480 0.788 0.147 1.221 RESID 121 (W): 0.657 0.112 1.226 2.600 -1.479 -0.502 RESID 122 (L): 0.993 -0.048 -2.695 0.579 -1.933 -0.095 RESID 123 (D): 1.541 0.380 2.163 0.946 -1.879 0.138 RESID 124 (G): 3.176 ----- -0.680 -0.559 ----- 0.794 RESID 125 (K): -1.805 -0.544 1.414 2.275 0.101 0.074 RESID 126 (H): 1.291 -0.016 -1.821 0.096 2.838 -0.820 RESID 127 (V): 1.105 0.414 -0.156 -0.174 2.048 0.550 RESID 128 (V): 6.134 0.481 0.629 -0.479 -0.495 1.416 RESID 129 (F): -1.501 0.322 -0.251 -0.911 2.127 0.001 RESID 130 (G): 4.495 ----- -0.494 3.411 ----- 0.197 RESID 131 (K): -6.236 0.415 1.201 -0.621 -0.772 0.444 RESID 132 (V): -5.024 -0.099 0.717 1.023 0.568 0.582 RESID 133 (K): 3.081 0.221 -0.416 -0.895 1.023 1.140 RESID 134 (E): -0.447 0.161 0.629 -0.620 0.254 0.082 RESID 135 (G): -2.495 ----- 2.905 0.694 ----- -0.166 RESID 136 (M): 3.253 0.429 1.873 -0.141 -2.146 0.347 RESID 137 (N): -2.557 -0.099 0.688 -0.500 -1.512 0.206 RESID 138 (I): 4.755 -0.117 1.045 -1.088 -2.417 0.398 RESID 139 (V): 0.725 0.243 1.053 -1.255 -0.013 -0.240 RESID 140 (E): -1.282 0.137 2.110 0.330 0.859 0.339 RESID 141 (A): -1.016 0.064 1.576 -0.089 -0.287 -0.094 RESID 142 (M): 0.650 -0.507 0.228 0.881 1.510 -0.000 RESID 143 (E): -4.057 -0.317 0.125 0.302 1.024 -0.291 RESID 144 (R): -2.812 -0.169 0.798 0.517 -0.736 -0.304 RESID 145 (F): -2.634 0.314 1.580 -0.551 0.448 0.265 RESID 146 (G): -2.656 ----- -0.768 -0.121 ----- 0.069 RESID 147 (S): -2.854 -0.007 0.891 1.080 -0.662 0.129 RESID 148 (R): -1.776 0.037 1.182 1.484 0.114 0.057 RESID 149 (N): -3.601 0.239 1.633 -0.587 0.649 -0.151 RESID 150 (G): 2.610 ----- 0.414 0.634 ----- 0.247 RESID 151 (K): -3.808 0.092 3.490 0.453 -1.124 -0.548 RESID 152 (T): -1.686 1.051 2.306 -1.554 2.567 0.128 RESID 153 (S): -3.170 0.216 0.603 -2.505 0.438 0.806 RESID 154 (K): -0.583 0.025 -0.298 0.744 4.781 0.184 RESID 155 (K): -2.114 -0.026 1.118 0.986 1.051 0.335 RESID 156 (I): 5.367 0.284 2.175 -1.228 -0.955 1.659 RESID 157 (T): -0.221 -0.071 0.010 0.107 0.618 0.225 RESID 158 (I): -3.191 -0.021 -0.653 -1.229 0.369 -0.212 RESID 159 (A): 1.481 0.186 2.549 -0.837 -0.449 0.178 RESID 160 (D): -1.325 -0.138 -0.675 -0.561 -1.583 0.287 RESID 161 (C): -0.075 -0.992 -1.073 -0.428 -0.066 0.026 RESID 162 (G): -4.190 ----- -2.341 0.461 ----- -1.649 RESID 163 (Q): 2.472 0.957 1.661 -1.016 1.417 1.173 RESID 164 (L): 1.300 0.275 1.189 0.340 2.618 0.499 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 157 Average Difference: 0.691 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 183 Average Difference: -0.111 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.798 ppm Count: 155 Average Difference: -0.962 +/- 1.524 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 162 Average Difference: 0.073 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 138 Average Difference: -0.290 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 157 Average Difference: -0.270 +/- 0.725 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.385 -10.124 RESID 2 (V): HA 4.126 4.126 4.122 0.004 RESID 2 (V): C 176.404 176.404 175.337 1.067 RESID 2 (V): CA 61.417 61.417 63.064 -1.647 RESID 2 (V): CB 33.763 33.763 32.201 1.562 RESID 2 (V): H 8.447 8.447 8.297 0.150 RESID 3 (N): N 126.056 126.056 119.379 6.677 RESID 3 (N): HA 5.205 5.205 4.883 0.322 RESID 3 (N): CA 50.987 50.987 51.346 -0.359 RESID 3 (N): CB 38.031 38.031 38.789 -0.758 RESID 3 (N): H 8.666 8.666 8.026 0.640 RESID 4 (P): HA 4.818 4.818 4.379 0.439 RESID 4 (P): C 176.242 176.242 176.275 -0.033 RESID 4 (P): CA 62.832 62.832 63.070 -0.238 RESID 4 (P): CB 33.162 33.162 31.934 1.228 RESID 5 (T): N 115.265 115.265 120.811 -5.546 RESID 5 (T): HA 5.759 5.759 5.139 0.620 RESID 5 (T): C 176.483 176.483 174.271 2.212 RESID 5 (T): CA 60.867 60.867 61.886 -1.019 RESID 5 (T): CB 71.050 71.050 70.290 0.760 RESID 5 (T): H 8.787 8.787 7.971 0.816 RESID 6 (V): N 120.640 120.640 121.693 -1.053 RESID 6 (V): HA 5.379 5.379 4.443 0.936 RESID 6 (V): C 174.710 174.710 173.662 1.048 RESID 6 (V): CA 58.881 58.881 60.967 -2.086 RESID 6 (V): CB 36.180 36.180 33.120 3.060 RESID 6 (V): H 8.805 8.805 8.746 0.059 RESID 7 (F): N 119.359 119.359 127.057 -7.698 RESID 7 (F): HA 5.948 5.948 5.142 0.806 RESID 7 (F): C 173.634 173.634 173.754 -0.120 RESID 7 (F): CA 55.925 55.925 56.210 -0.285 RESID 7 (F): CB 43.166 43.166 42.047 1.119 RESID 7 (F): H 8.995 8.995 8.356 0.639 RESID 8 (F): N 117.097 117.097 123.478 -6.381 RESID 8 (F): HA 5.367 5.367 5.027 0.340 RESID 8 (F): C 176.000 176.000 174.041 1.959 RESID 8 (F): CA 53.460 53.460 56.051 -2.591 RESID 8 (F): CB 42.791 42.791 43.762 -0.971 RESID 8 (F): H 9.571 9.571 8.539 1.032 RESID 9 (D): N 124.287 124.287 122.117 2.170 RESID 9 (D): HA 5.585 5.585 5.182 0.403 RESID 9 (D): C 176.286 176.286 175.396 0.890 RESID 9 (D): CA 54.831 54.831 53.749 1.082 RESID 9 (D): CB 41.366 41.366 43.103 -1.737 RESID 9 (D): H 9.301 9.301 8.616 0.685 RESID 10 (I): N 124.286 124.286 123.841 0.445 RESID 10 (I): HA 5.213 5.213 4.695 0.518 RESID 10 (I): C 177.031 177.031 174.344 2.687 RESID 10 (I): CA 58.233 58.233 58.792 -0.559 RESID 10 (I): CB 37.769 37.769 38.965 -1.196 RESID 10 (I): H 9.059 9.059 8.449 0.610 RESID 11 (A): N 132.503 132.503 127.835 4.668 RESID 11 (A): HA 5.216 5.216 5.189 0.027 RESID 11 (A): C 175.928 175.928 175.494 0.434 RESID 11 (A): CA 50.948 50.948 50.358 0.590 RESID 11 (A): CB 22.804 22.804 22.747 0.057 RESID 11 (A): H 9.642 9.642 8.840 0.802 RESID 12 (V): N 118.551 118.551 121.953 -3.402 RESID 12 (V): HA 4.578 4.578 3.964 0.614 RESID 12 (V): C 177.347 177.347 175.783 1.564 RESID 12 (V): CA 60.457 60.457 61.785 -1.328 RESID 12 (V): CB 33.301 33.301 31.659 1.642 RESID 12 (V): H 8.984 8.984 8.333 0.651 RESID 13 (D): N 131.009 131.009 127.877 3.132 RESID 13 (D): HA 4.359 4.359 4.325 0.034 RESID 13 (D): C 176.795 176.795 176.502 0.293 RESID 13 (D): CA 55.880 55.880 55.375 0.505 RESID 13 (D): CB 39.999 39.999 39.233 0.766 RESID 13 (D): H 9.868 9.868 8.975 0.893 RESID 14 (G): N 101.848 101.848 103.464 -1.616 RESID 14 (G): C 174.700 174.700 174.433 0.267 RESID 14 (G): CA 45.303 45.303 45.200 0.103 RESID 14 (G): H 8.578 8.578 8.312 0.266 RESID 15 (E): N 123.331 123.331 122.056 1.275 RESID 15 (E): HA 4.891 4.891 4.650 0.241 RESID 15 (E): CA 52.932 52.932 53.031 -0.098 RESID 15 (E): CB 30.468 30.468 29.505 0.963 RESID 15 (E): H 8.086 8.086 7.619 0.467 RESID 16 (P): HA 4.240 4.240 4.301 -0.061 RESID 16 (P): C 177.072 177.072 176.158 0.914 RESID 16 (P): CA 64.838 64.838 63.351 1.487 RESID 16 (P): CB 32.368 32.368 31.685 0.683 RESID 17 (L): N 126.051 126.051 126.830 -0.779 RESID 17 (L): HA 4.739 4.739 4.479 0.260 RESID 17 (L): C 176.975 176.975 176.711 0.264 RESID 17 (L): CA 55.511 55.511 55.625 -0.114 RESID 17 (L): CB 44.257 44.257 43.036 1.220 RESID 17 (L): H 9.237 9.237 8.244 0.993 RESID 18 (G): N 102.496 102.496 104.536 -2.040 RESID 18 (G): C 170.997 170.997 171.619 -0.622 RESID 18 (G): CA 44.713 44.713 44.906 -0.193 RESID 18 (G): H 7.303 7.303 7.469 -0.166 RESID 19 (R): N 121.330 121.330 119.855 1.475 RESID 19 (R): HA 5.665 5.665 4.824 0.841 RESID 19 (R): C 176.011 176.011 174.854 1.157 RESID 19 (R): CA 55.106 55.106 54.804 0.302 RESID 19 (R): CB 33.587 33.587 32.779 0.808 RESID 19 (R): H 8.348 8.348 8.353 -0.005 RESID 20 (V): N 126.859 126.859 122.306 4.553 RESID 20 (V): HA 4.650 4.650 4.446 0.204 RESID 20 (V): C 174.836 174.836 173.990 0.846 RESID 20 (V): CA 59.966 59.966 60.949 -0.983 RESID 20 (V): CB 35.034 35.034 35.782 -0.748 RESID 20 (V): H 9.400 9.400 8.173 1.227 RESID 21 (S): N 120.319 120.319 120.359 -0.040 RESID 21 (S): HA 5.565 5.565 5.393 0.172 RESID 21 (S): C 174.694 174.694 173.417 1.277 RESID 21 (S): CA 55.462 55.462 56.727 -1.265 RESID 21 (S): CB 66.546 66.546 65.040 1.506 RESID 21 (S): H 8.791 8.791 8.637 0.154 RESID 22 (F): N 119.239 119.239 123.957 -4.718 RESID 22 (F): HA 5.279 5.279 4.800 0.479 RESID 22 (F): C 176.190 176.190 174.608 1.582 RESID 22 (F): CA 55.882 55.882 56.903 -1.021 RESID 22 (F): CB 42.673 42.673 41.018 1.655 RESID 22 (F): H 9.553 9.553 9.084 0.469 RESID 23 (E): N 123.308 123.308 124.081 -0.773 RESID 23 (E): HA 4.797 4.797 4.441 0.356 RESID 23 (E): C 175.673 175.673 175.334 0.339 RESID 23 (E): CA 55.119 55.119 55.029 0.090 RESID 23 (E): CB 32.058 32.058 30.450 1.608 RESID 23 (E): H 8.791 8.791 8.709 0.082 RESID 24 (L): N 122.539 122.539 127.476 -4.937 RESID 24 (L): HA 4.749 4.749 4.535 0.214 RESID 24 (L): C 178.229 178.229 177.032 1.197 RESID 24 (L): CA 51.899 51.899 53.919 -2.020 RESID 24 (L): CB 43.248 43.248 42.522 0.726 RESID 24 (L): H 8.198 8.198 8.366 -0.168 RESID 25 (F): N 124.715 124.715 123.264 1.451 RESID 25 (F): HA 5.171 5.171 4.792 0.379 RESID 25 (F): C 177.485 177.485 175.804 1.681 RESID 25 (F): CA 54.699 54.699 56.794 -2.095 RESID 25 (F): CB 36.100 36.100 36.489 -0.390 RESID 25 (F): H 8.864 8.864 8.797 0.067 RESID 26 (A): N 128.663 128.663 124.622 4.041 RESID 26 (A): HA 3.838 3.838 4.359 -0.521 RESID 26 (A): C 177.291 177.291 178.415 -1.124 RESID 26 (A): CA 54.316 54.316 54.815 -0.499 RESID 26 (A): CB 19.002 19.002 19.056 -0.054 RESID 26 (A): H 8.480 8.480 7.727 0.753 RESID 27 (D): N 114.191 114.191 115.358 -1.167 RESID 27 (D): HA 4.197 4.197 4.490 -0.293 RESID 27 (D): C 177.976 177.976 176.877 1.099 RESID 27 (D): CA 55.410 55.410 55.931 -0.521 RESID 27 (D): CB 38.821 38.821 40.081 -1.260 RESID 27 (D): H 9.145 9.145 8.702 0.443 RESID 28 (K): N 118.107 118.107 118.277 -0.170 RESID 28 (K): HA 4.599 4.599 4.515 0.084 RESID 28 (K): C 177.840 177.840 177.252 0.588 RESID 28 (K): CA 56.262 56.262 57.054 -0.792 RESID 28 (K): CB 36.006 36.006 35.553 0.453 RESID 28 (K): H 7.569 7.569 7.635 -0.066 RESID 29 (V): N 114.551 114.551 116.648 -2.097 RESID 29 (V): HA 4.487 4.487 4.937 -0.450 RESID 29 (V): CA 58.309 58.309 58.328 -0.019 RESID 29 (V): CB 32.078 32.078 30.994 1.084 RESID 29 (V): H 8.364 8.364 8.026 0.338 RESID 30 (P): HA 4.450 4.450 4.464 -0.014 RESID 30 (P): C 181.892 181.892 178.502 3.390 RESID 30 (P): CA 66.227 66.227 65.913 0.314 RESID 30 (P): CB 31.547 31.547 31.993 -0.446 RESID 31 (K): N 123.785 123.785 118.808 4.977 RESID 31 (K): HA 4.105 4.105 4.030 0.075 RESID 31 (K): C 182.749 182.749 178.535 4.214 RESID 31 (K): CA 61.057 61.057 59.887 1.170 RESID 31 (K): CB 32.468 32.468 31.732 0.736 RESID 31 (K): H 10.684 10.684 8.595 2.089 RESID 32 (T): N 124.002 124.002 114.173 9.829 RESID 32 (T): HA 4.034 4.034 4.254 -0.220 RESID 32 (T): C 178.673 178.673 176.359 2.314 RESID 32 (T): CA 67.526 67.526 67.170 0.356 RESID 32 (T): CB 68.705 68.705 68.425 0.280 RESID 32 (T): H 10.320 10.320 8.262 2.058 RESID 33 (A): N 125.616 125.616 122.976 2.640 RESID 33 (A): HA 4.092 4.092 3.979 0.113 RESID 33 (A): C 179.174 179.174 178.801 0.373 RESID 33 (A): CA 55.972 55.972 54.595 1.377 RESID 33 (A): CB 18.414 18.414 18.478 -0.064 RESID 33 (A): H 9.311 9.311 7.953 1.358 RESID 34 (E): N 117.376 117.376 119.262 -1.886 RESID 34 (E): HA 4.556 4.556 3.987 0.569 RESID 34 (E): C 178.418 178.418 178.561 -0.143 RESID 34 (E): CA 58.238 58.238 58.633 -0.395 RESID 34 (E): CB 28.181 28.181 29.396 -1.215 RESID 34 (E): H 8.069 8.069 8.172 -0.103 RESID 35 (N): N 115.722 115.722 118.607 -2.885 RESID 35 (N): HA 4.108 4.108 4.278 -0.170 RESID 35 (N): C 175.568 175.568 177.150 -1.582 RESID 35 (N): CA 56.768 56.768 56.078 0.690 RESID 35 (N): CB 39.644 39.644 38.230 1.414 RESID 35 (N): H 7.193 7.193 7.914 -0.721 RESID 36 (F): N 117.929 117.929 119.956 -2.027 RESID 36 (F): HA 4.158 4.158 4.160 -0.002 RESID 36 (F): C 179.707 179.707 177.495 2.212 RESID 36 (F): CA 61.589 61.589 60.837 0.752 RESID 36 (F): CB 39.948 39.948 39.140 0.808 RESID 36 (F): H 7.065 7.065 7.353 -0.288 RESID 37 (R): N 121.048 121.048 120.767 0.281 RESID 37 (R): HA 3.685 3.685 4.052 -0.367 RESID 37 (R): C 179.000 179.000 177.980 1.020 RESID 37 (R): CA 60.515 60.515 59.698 0.817 RESID 37 (R): CB 29.880 29.880 30.358 -0.478 RESID 37 (R): H 8.975 8.975 8.098 0.877 RESID 38 (A): N 119.232 119.232 120.947 -1.715 RESID 38 (A): HA 4.126 4.126 4.402 -0.276 RESID 38 (A): C 183.365 183.365 179.453 3.912 RESID 38 (A): CA 54.477 54.477 54.030 0.447 RESID 38 (A): CB 18.405 18.405 18.563 -0.158 RESID 38 (A): H 8.741 8.741 7.853 0.888 RESID 39 (L): N 120.723 120.723 118.454 2.269 RESID 39 (L): HA 3.800 3.800 4.012 -0.212 RESID 39 (L): C 180.481 180.481 178.527 1.954 RESID 39 (L): CA 57.268 57.268 57.230 0.038 RESID 39 (L): CB 41.218 41.218 41.762 -0.544 RESID 39 (L): H 8.212 8.212 7.774 0.438 RESID 40 (S): N 119.210 119.210 114.989 4.221 RESID 40 (S): HA 4.341 4.341 4.216 0.125 RESID 40 (S): C 175.380 175.380 176.342 -0.962 RESID 40 (S): CA 62.924 62.924 61.429 1.495 RESID 40 (S): CB 62.992 62.992 63.059 -0.067 RESID 40 (S): H 7.938 7.938 7.795 0.143 RESID 41 (T): N 108.556 108.556 110.592 -2.036 RESID 41 (T): HA 4.508 4.508 4.181 0.327 RESID 41 (T): C 179.088 179.088 175.657 3.431 RESID 41 (T): CA 62.492 62.492 63.606 -1.114 RESID 41 (T): CB 69.663 69.663 69.336 0.327 RESID 41 (T): H 8.017 8.017 7.742 0.275 RESID 42 (G): N 108.433 108.433 110.235 -1.802 RESID 42 (G): C 178.676 178.676 175.792 2.884 RESID 42 (G): CA 45.840 45.840 45.463 0.377 RESID 42 (G): H 7.621 7.621 7.497 0.124 RESID 43 (E): N 118.777 118.777 119.758 -0.981 RESID 43 (E): HA 4.171 4.171 4.060 0.111 RESID 43 (E): C 177.458 177.458 177.296 0.162 RESID 43 (E): CA 58.580 58.580 57.440 1.140 RESID 43 (E): H 8.049 8.049 8.035 0.014 RESID 44 (K): N 118.526 118.526 116.568 1.958 RESID 44 (K): HA 4.342 4.342 4.158 0.184 RESID 44 (K): C 177.590 177.590 176.278 1.312 RESID 44 (K): CA 54.405 54.405 54.913 -0.508 RESID 44 (K): CB 30.488 30.488 31.611 -1.123 RESID 44 (K): H 9.123 9.123 7.345 1.778 RESID 45 (G): N 105.553 105.553 108.292 -2.739 RESID 45 (G): C 173.518 173.518 173.860 -0.342 RESID 45 (G): CA 44.612 44.612 45.725 -1.113 RESID 45 (G): H 7.970 7.970 7.681 0.289 RESID 46 (F): N 113.753 113.753 117.666 -3.913 RESID 46 (F): HA 4.678 4.678 4.399 0.279 RESID 46 (F): C 173.684 173.684 176.021 -2.337 RESID 46 (F): CA 54.077 54.077 56.509 -2.432 RESID 46 (F): CB 39.658 39.658 39.886 -0.229 RESID 46 (F): H 6.469 6.469 7.112 -0.642 RESID 47 (G): N 104.722 104.722 108.125 -3.403 RESID 47 (G): C 172.446 172.446 175.015 -2.569 RESID 47 (G): CA 45.601 45.601 45.633 -0.032 RESID 47 (G): H 7.756 7.756 8.079 -0.323 RESID 48 (Y): N 113.796 113.796 120.234 -6.438 RESID 48 (Y): HA 4.270 4.270 4.229 0.041 RESID 48 (Y): C 178.924 178.924 175.778 3.146 RESID 48 (Y): CA 57.365 57.365 57.913 -0.548 RESID 48 (Y): CB 38.832 38.832 37.067 1.765 RESID 48 (Y): H 6.948 6.948 7.836 -0.888 RESID 49 (K): N 124.858 124.858 126.410 -1.552 RESID 49 (K): HA 3.655 3.655 4.497 -0.842 RESID 49 (K): C 178.388 178.388 176.502 1.886 RESID 49 (K): CA 61.018 61.018 55.469 5.549 RESID 49 (K): CB 31.484 31.484 31.753 -0.270 RESID 49 (K): H 8.493 8.493 8.315 0.178 RESID 50 (G): N 117.833 117.833 113.566 4.267 RESID 50 (G): C 175.259 175.259 173.645 1.614 RESID 50 (G): CA 45.495 45.495 44.755 0.740 RESID 50 (G): H 9.509 9.509 8.423 1.086 RESID 51 (S): N 116.413 116.413 117.643 -1.230 RESID 51 (S): HA 4.516 4.516 4.545 -0.029 RESID 51 (S): C 172.808 172.808 174.872 -2.064 RESID 51 (S): CA 59.043 59.043 59.159 -0.116 RESID 51 (S): CB 63.781 63.781 62.675 1.106 RESID 51 (S): H 8.436 8.436 8.073 0.363 RESID 52 (C): N 115.156 115.156 123.247 -8.091 RESID 52 (C): HA 5.932 5.932 5.142 0.790 RESID 52 (C): C 177.437 177.437 174.184 3.253 RESID 52 (C): CA 55.998 55.998 56.533 -0.535 RESID 52 (C): CB 31.953 31.953 29.207 2.746 RESID 52 (C): H 9.875 9.875 8.586 1.289 RESID 53 (F): N 123.068 123.068 124.059 -0.991 RESID 53 (F): HA 4.899 4.899 4.419 0.480 RESID 53 (F): C 175.886 175.886 175.634 0.252 RESID 53 (F): CA 58.389 58.389 58.906 -0.517 RESID 53 (F): CB 39.535 39.535 37.814 1.721 RESID 53 (F): H 8.732 8.732 8.970 -0.238 RESID 54 (H): N 120.227 120.227 118.392 1.835 RESID 54 (H): HA 4.763 4.763 4.901 -0.138 RESID 54 (H): C 176.409 176.409 174.324 2.085 RESID 54 (H): CA 57.323 57.323 54.937 2.386 RESID 54 (H): CB 31.542 31.542 31.521 0.021 RESID 54 (H): H 7.696 7.696 7.840 -0.144 RESID 55 (R): N 123.202 123.202 121.127 2.075 RESID 55 (R): HA 5.118 5.118 5.155 -0.037 RESID 55 (R): C 174.511 174.511 173.681 0.830 RESID 55 (R): CA 54.913 54.913 54.886 0.026 RESID 55 (R): CB 33.805 33.805 31.495 2.309 RESID 55 (R): H 7.089 7.089 7.346 -0.257 RESID 56 (I): N 126.621 126.621 126.375 0.246 RESID 56 (I): HA 4.659 4.659 4.709 -0.050 RESID 56 (I): C 174.633 174.633 174.006 0.627 RESID 56 (I): CA 61.585 61.585 60.561 1.024 RESID 56 (I): CB 41.452 41.452 41.880 -0.428 RESID 56 (I): H 9.201 9.201 8.531 0.670 RESID 57 (I): N 127.965 127.965 126.330 1.635 RESID 57 (I): HA 5.248 5.248 5.256 -0.008 RESID 57 (I): CA 57.685 57.685 57.611 0.074 RESID 57 (I): CB 40.236 40.236 41.227 -0.991 RESID 57 (I): H 8.753 8.753 8.831 -0.078 RESID 58 (P): HA 4.382 4.382 4.514 -0.132 RESID 58 (P): C 178.669 178.669 177.767 0.902 RESID 58 (P): CA 63.086 63.086 63.766 -0.680 RESID 58 (P): CB 31.996 31.996 31.929 0.067 RESID 59 (G): N 114.176 114.176 109.750 4.426 RESID 59 (G): C 173.281 173.281 173.910 -0.629 RESID 59 (G): CA 45.259 45.259 46.008 -0.749 RESID 59 (G): H 9.752 9.752 8.472 1.280 RESID 60 (F): N 119.241 119.241 118.214 1.027 RESID 60 (F): HA 5.153 5.153 4.893 0.260 RESID 60 (F): C 174.401 174.401 173.040 1.361 RESID 60 (F): CA 56.867 56.867 58.146 -1.279 RESID 60 (F): CB 39.954 39.954 42.189 -2.235 RESID 60 (F): H 8.196 8.196 8.569 -0.373 RESID 61 (M): N 111.262 111.262 116.727 -5.465 RESID 61 (M): HA 5.369 5.369 4.870 0.499 RESID 61 (M): C 175.163 175.163 173.227 1.936 RESID 61 (M): CA 55.062 55.062 55.063 -0.001 RESID 61 (M): CB 35.010 35.010 35.810 -0.800 RESID 61 (M): H 8.128 8.128 8.416 -0.288 RESID 62 (C): N 114.848 114.848 123.511 -8.663 RESID 62 (C): HA 4.941 4.941 4.846 0.095 RESID 62 (C): C 174.075 174.075 173.051 1.024 RESID 62 (C): CA 57.485 57.485 57.655 -0.170 RESID 62 (C): CB 30.392 30.392 29.796 0.596 RESID 62 (C): H 8.501 8.501 8.865 -0.364 RESID 63 (Q): N 126.854 126.854 129.908 -3.054 RESID 63 (Q): HA 5.410 5.410 5.076 0.334 RESID 63 (Q): C 175.024 175.024 174.022 1.002 RESID 63 (Q): CA 54.691 54.691 54.307 0.384 RESID 63 (Q): CB 30.529 30.529 32.836 -2.307 RESID 63 (Q): H 9.671 9.671 8.796 0.875 RESID 64 (G): N 110.745 110.745 111.231 -0.486 RESID 64 (G): C 174.113 174.113 171.497 2.616 RESID 64 (G): CA 44.788 44.788 42.460 2.328 RESID 64 (G): H 7.401 7.401 8.037 -0.636 RESID 65 (G): N 105.815 105.815 105.136 0.679 RESID 65 (G): C 176.175 176.175 171.734 4.441 RESID 65 (G): CA 46.659 46.659 45.126 1.533 RESID 65 (G): H 9.265 9.265 7.640 1.625 RESID 66 (D): N 123.911 123.911 119.858 4.053 RESID 66 (D): HA 4.337 4.337 4.890 -0.553 RESID 66 (D): C 177.105 177.105 177.130 -0.025 RESID 66 (D): CA 51.592 51.592 51.778 -0.186 RESID 66 (D): CB 38.926 38.926 43.243 -4.317 RESID 66 (D): H 9.950 9.950 7.746 2.204 RESID 67 (F): N 116.285 116.285 120.713 -4.428 RESID 67 (F): HA 4.655 4.655 4.516 0.139 RESID 67 (F): C 175.240 175.240 175.518 -0.278 RESID 67 (F): CA 55.683 55.683 59.638 -3.955 RESID 67 (F): CB 39.480 39.480 40.348 -0.868 RESID 67 (F): H 6.660 6.660 8.625 -1.965 RESID 68 (T): N 109.280 109.280 117.707 -8.427 RESID 68 (T): HA 4.692 4.692 4.121 0.571 RESID 68 (T): C 176.514 176.514 174.443 2.071 RESID 68 (T): CA 61.962 61.962 64.041 -2.079 RESID 68 (T): CB 68.922 68.922 68.750 0.172 RESID 68 (T): H 7.400 7.400 8.070 -0.670 RESID 69 (R): N 122.125 122.125 126.208 -4.083 RESID 69 (R): HA 4.421 4.421 3.807 0.614 RESID 69 (R): CA 55.265 55.265 56.976 -1.711 RESID 69 (R): CB 31.727 31.727 29.486 2.241 RESID 69 (R): H 8.719 8.719 8.854 -0.135 RESID 70 (H): N 111.574 111.574 121.353 -9.779 RESID 70 (H): HA 4.451 4.451 4.458 -0.007 RESID 70 (H): C 175.306 175.306 174.708 0.598 RESID 70 (H): CA 57.193 57.193 57.144 0.049 RESID 70 (H): CB 28.587 28.587 30.177 -1.590 RESID 70 (H): H 6.865 6.865 8.488 -1.623 RESID 71 (N): N 112.710 112.710 118.742 -6.032 RESID 71 (N): HA 4.673 4.673 4.487 0.186 RESID 71 (N): C 176.752 176.752 175.717 1.035 RESID 71 (N): CA 52.366 52.366 53.712 -1.345 RESID 71 (N): CB 39.036 39.036 36.794 2.242 RESID 71 (N): H 7.594 7.594 8.027 -0.433 RESID 72 (G): N 110.452 110.452 110.521 -0.069 RESID 72 (G): C 176.669 176.669 174.282 2.387 RESID 72 (G): CA 44.887 44.887 46.212 -1.325 RESID 72 (G): H 9.642 9.642 8.162 1.480 RESID 73 (T): N 112.024 112.024 115.534 -3.510 RESID 73 (T): HA 4.541 4.541 4.266 0.275 RESID 73 (T): C 176.905 176.905 174.280 2.625 RESID 73 (T): CA 62.235 62.235 61.797 0.438 RESID 73 (T): CB 70.677 70.677 70.577 0.100 RESID 73 (T): H 7.967 7.967 7.109 0.858 RESID 74 (G): N 113.872 113.872 110.677 3.195 RESID 74 (G): C 176.149 176.149 174.141 2.008 RESID 74 (G): CA 45.126 45.126 45.447 -0.321 RESID 74 (G): H 8.711 8.711 8.148 0.563 RESID 75 (G): N 109.032 109.032 107.215 1.817 RESID 75 (G): C 173.012 173.012 174.013 -1.001 RESID 75 (G): CA 43.371 43.371 44.317 -0.946 RESID 75 (G): H 8.117 8.117 7.533 0.584 RESID 76 (K): N 115.705 115.705 118.531 -2.826 RESID 76 (K): HA 4.623 4.623 4.849 -0.226 RESID 76 (K): C 173.512 173.512 177.208 -3.696 RESID 76 (K): CA 55.975 55.975 56.303 -0.328 RESID 76 (K): CB 34.648 34.648 33.038 1.610 RESID 76 (K): H 7.034 7.034 7.579 -0.545 RESID 77 (S): N 114.354 114.354 114.447 -0.093 RESID 77 (S): HA 5.240 5.240 4.786 0.454 RESID 77 (S): C 176.746 176.746 176.303 0.443 RESID 77 (S): CA 57.077 57.077 57.219 -0.142 RESID 77 (S): CB 69.863 69.863 65.383 4.480 RESID 77 (S): H 7.793 7.793 8.155 -0.362 RESID 78 (I): N 111.394 111.394 116.448 -5.054 RESID 78 (I): HA 4.208 4.208 4.167 0.041 RESID 78 (I): C 176.973 176.973 175.265 1.708 RESID 78 (I): CA 63.675 63.675 63.215 0.460 RESID 78 (I): CB 37.434 37.434 37.827 -0.393 RESID 78 (I): H 8.584 8.584 8.565 0.019 RESID 79 (Y): N 120.757 120.757 119.392 1.365 RESID 79 (Y): HA 4.718 4.718 4.514 0.204 RESID 79 (Y): C 176.316 176.316 175.990 0.326 RESID 79 (Y): CA 56.216 56.216 57.402 -1.186 RESID 79 (Y): CB 38.891 38.891 37.016 1.875 RESID 79 (Y): H 8.058 8.058 7.667 0.391 RESID 80 (G): N 106.521 106.521 108.249 -1.728 RESID 80 (G): CA 46.021 46.021 45.711 0.310 RESID 80 (G): H 7.152 7.152 7.472 -0.320 RESID 81 (E): N 122.638 122.638 126.296 -3.658 RESID 81 (E): HA 4.008 4.008 4.053 -0.045 RESID 81 (E): C 176.729 176.729 176.437 0.292 RESID 81 (E): CA 60.602 60.602 58.842 1.760 RESID 81 (E): CB 29.927 29.927 30.169 -0.242 RESID 81 (E): H 8.884 8.884 8.629 0.255 RESID 82 (K): N 112.369 112.369 113.679 -1.310 RESID 82 (K): HA 5.577 5.577 4.661 0.916 RESID 82 (K): C 176.495 176.495 175.042 1.453 RESID 82 (K): CA 53.906 53.906 55.761 -1.855 RESID 82 (K): CB 36.614 36.614 35.382 1.232 RESID 82 (K): H 7.845 7.845 7.655 0.190 RESID 83 (F): N 116.638 116.638 115.256 1.382 RESID 83 (F): HA 5.000 5.000 5.028 -0.028 RESID 83 (F): C 174.501 174.501 173.488 1.013 RESID 83 (F): CA 56.032 56.032 56.058 -0.026 RESID 83 (F): CB 41.258 41.258 40.803 0.455 RESID 83 (F): H 9.184 9.184 9.209 -0.025 RESID 84 (E): N 119.642 119.642 118.320 1.322 RESID 84 (E): HA 3.862 3.862 4.314 -0.452 RESID 84 (E): C 177.248 177.248 175.086 2.162 RESID 84 (E): CA 56.452 56.452 54.352 2.100 RESID 84 (E): CB 29.329 29.329 31.287 -1.958 RESID 84 (E): H 9.294 9.294 8.296 0.998 RESID 85 (D): N 118.870 118.870 119.382 -0.512 RESID 85 (D): HA 4.285 4.285 4.567 -0.282 RESID 85 (D): C 177.100 177.100 175.880 1.220 RESID 85 (D): CA 54.486 54.486 54.395 0.091 RESID 85 (D): CB 40.954 40.954 41.322 -0.367 RESID 85 (D): H 8.609 8.609 8.395 0.214 RESID 86 (E): N 131.636 131.636 125.332 6.304 RESID 86 (E): HA 3.851 3.851 4.175 -0.324 RESID 86 (E): C 177.266 177.266 175.684 1.582 RESID 86 (E): CA 60.354 60.354 57.834 2.520 RESID 86 (E): CB 31.877 31.877 30.513 1.364 RESID 86 (E): H 9.474 9.474 9.039 0.435 RESID 87 (N): N 106.916 106.916 114.407 -7.491 RESID 87 (N): HA 4.187 4.187 4.737 -0.550 RESID 87 (N): C 171.751 171.751 174.174 -2.423 RESID 87 (N): CA 52.828 52.828 52.403 0.425 RESID 87 (N): CB 39.490 39.490 38.865 0.625 RESID 87 (N): H 7.084 7.084 7.912 -0.828 RESID 88 (F): N 113.116 113.116 121.997 -8.881 RESID 88 (F): HA 5.964 5.964 4.767 1.197 RESID 88 (F): C 178.688 178.688 175.826 2.862 RESID 88 (F): CA 55.847 55.847 57.946 -2.099 RESID 88 (F): CB 38.876 38.876 37.604 1.272 RESID 88 (F): H 8.356 8.356 9.027 -0.671 RESID 89 (I): N 119.794 119.794 120.843 -1.049 RESID 89 (I): HA 3.726 3.726 4.006 -0.280 RESID 89 (I): C 178.596 178.596 175.789 2.807 RESID 89 (I): CA 64.996 64.996 63.234 1.762 RESID 89 (I): CB 39.000 39.000 38.477 0.523 RESID 89 (I): H 8.314 8.314 7.630 0.684 RESID 90 (L): N 117.361 117.361 120.432 -3.071 RESID 90 (L): HA 4.516 4.516 4.374 0.142 RESID 90 (L): C 177.345 177.345 175.589 1.756 RESID 90 (L): CA 54.196 54.196 54.168 0.028 RESID 90 (L): CB 42.100 42.100 41.715 0.385 RESID 90 (L): H 7.777 7.777 8.167 -0.390 RESID 91 (K): N 119.096 119.096 122.298 -3.202 RESID 91 (K): HA 4.635 4.635 4.594 0.041 RESID 91 (K): C 177.296 177.296 175.765 1.531 RESID 91 (K): CA 54.689 54.689 54.614 0.075 RESID 91 (K): CB 34.841 34.841 36.084 -1.243 RESID 91 (K): H 8.086 8.086 8.611 -0.525 RESID 92 (H): N 122.578 122.578 121.732 0.846 RESID 92 (H): HA 4.408 4.408 4.596 -0.188 RESID 92 (H): C 178.794 178.794 175.647 3.147 RESID 92 (H): CA 56.886 56.886 56.379 0.507 RESID 92 (H): CB 26.041 26.041 28.096 -2.055 RESID 92 (H): H 10.736 10.736 8.737 1.999 RESID 93 (T): N 110.479 110.479 115.733 -5.254 RESID 93 (T): HA 4.056 4.056 4.218 -0.162 RESID 93 (T): C 176.456 176.456 174.481 1.975 RESID 93 (T): CA 63.324 63.324 63.676 -0.352 RESID 93 (T): CB 69.416 69.416 69.620 -0.204 RESID 93 (T): H 7.315 7.315 7.781 -0.466 RESID 94 (G): N 107.272 107.272 108.656 -1.384 RESID 94 (G): C 178.117 178.117 172.095 6.022 RESID 94 (G): H 7.530 7.530 8.053 -0.523 RESID 95 (P): HA 3.856 3.856 4.203 -0.347 RESID 95 (P): CA 62.687 62.687 62.986 -0.299 RESID 95 (P): CB 32.137 32.137 31.903 0.234 RESID 96 (G): N 110.210 110.210 110.131 0.079 RESID 96 (G): C 174.025 174.025 174.146 -0.121 RESID 96 (G): CA 45.068 45.068 45.018 0.050 RESID 96 (G): H 9.305 9.305 8.813 0.492 RESID 97 (I): N 121.517 121.517 122.907 -1.390 RESID 97 (I): HA 4.173 4.173 3.970 0.203 RESID 97 (I): C 174.196 174.196 174.454 -0.258 RESID 97 (I): CA 59.398 59.398 61.002 -1.604 RESID 97 (I): CB 37.922 37.922 35.947 1.975 RESID 97 (I): H 6.826 6.826 7.568 -0.742 RESID 98 (L): N 128.948 128.948 130.502 -1.554 RESID 98 (L): HA 5.010 5.010 4.654 0.356 RESID 98 (L): C 175.316 175.316 174.267 1.049 RESID 98 (L): CA 53.350 53.350 53.357 -0.007 RESID 98 (L): CB 43.813 43.813 43.934 -0.122 RESID 98 (L): H 7.907 7.907 8.166 -0.259 RESID 99 (S): N 118.834 118.834 120.268 -1.434 RESID 99 (S): HA 5.346 5.346 4.234 1.112 RESID 99 (S): C 175.732 175.732 172.229 3.503 RESID 99 (S): CA 55.011 55.011 56.565 -1.554 RESID 99 (S): CB 65.370 65.370 65.004 0.366 RESID 99 (S): H 8.307 8.307 8.212 0.095 RESID 100 (M): N 123.079 123.079 125.754 -2.675 RESID 100 (M): HA 5.338 5.338 4.621 0.717 RESID 100 (M): C 178.920 178.920 174.522 4.398 RESID 100 (M): CA 53.853 53.853 55.812 -1.959 RESID 100 (M): H 8.563 8.563 8.633 -0.070 RESID 101 (A): N 126.225 126.225 127.984 -1.759 RESID 101 (A): HA 4.362 4.362 4.749 -0.387 RESID 101 (A): C 176.471 176.471 175.949 0.522 RESID 101 (A): CA 51.743 51.743 52.651 -0.908 RESID 101 (A): CB 19.619 19.619 20.312 -0.693 RESID 101 (A): H 8.114 8.114 8.248 -0.134 RESID 102 (N): N 113.398 113.398 117.027 -3.629 RESID 102 (N): HA 4.647 4.647 4.959 -0.312 RESID 102 (N): C 174.740 174.740 174.455 0.285 RESID 102 (N): CA 54.102 54.102 52.501 1.601 RESID 102 (N): CB 40.597 40.597 40.445 0.152 RESID 102 (N): H 8.062 8.062 7.976 0.086 RESID 103 (A): N 123.487 123.487 122.417 1.070 RESID 103 (A): HA 4.868 4.868 4.412 0.456 RESID 103 (A): C 177.823 177.823 176.412 1.411 RESID 103 (A): CA 50.380 50.380 53.623 -3.243 RESID 103 (A): CB 19.295 19.295 19.607 -0.312 RESID 103 (A): H 8.822 8.822 8.728 0.094 RESID 104 (G): N 109.271 109.271 105.523 3.748 RESID 104 (G): CA 43.559 43.559 44.953 -1.395 RESID 104 (G): H 8.181 8.181 7.885 0.296 RESID 105 (P): HA 4.385 4.385 4.563 -0.178 RESID 105 (P): C 177.209 177.209 177.145 0.064 RESID 105 (P): CA 63.976 63.976 63.243 0.733 RESID 105 (P): CB 32.136 32.136 31.940 0.196 RESID 106 (N): N 119.146 119.146 119.327 -0.181 RESID 106 (N): HA 4.052 4.052 4.607 -0.555 RESID 106 (N): C 175.857 175.857 174.686 1.171 RESID 106 (N): CA 54.279 54.279 54.808 -0.529 RESID 106 (N): CB 37.248 37.248 38.010 -0.762 RESID 106 (N): H 8.912 8.912 9.081 -0.169 RESID 107 (T): N 110.101 110.101 111.304 -1.203 RESID 107 (T): HA 4.493 4.493 4.388 0.105 RESID 107 (T): C 174.713 174.713 173.720 0.993 RESID 107 (T): CA 60.294 60.294 62.359 -2.065 RESID 107 (T): CB 69.030 69.030 69.438 -0.408 RESID 107 (T): H 10.191 10.191 7.706 2.485 RESID 108 (N): N 120.592 120.592 120.466 0.126 RESID 108 (N): HA 4.210 4.210 4.292 -0.082 RESID 108 (N): C 175.078 175.078 175.471 -0.393 RESID 108 (N): CA 55.287 55.287 53.566 1.721 RESID 108 (N): CB 39.036 39.036 38.794 0.242 RESID 108 (N): H 7.410 7.410 7.363 0.047 RESID 109 (G): N 110.835 110.835 110.695 0.140 RESID 109 (G): C 172.087 172.087 172.944 -0.857 RESID 109 (G): CA 45.940 45.940 45.449 0.491 RESID 109 (G): H 9.192 9.192 8.134 1.058 RESID 110 (S): N 117.149 117.149 116.247 0.902 RESID 110 (S): HA 4.751 4.751 4.841 -0.090 RESID 110 (S): C 177.075 177.075 174.206 2.869 RESID 110 (S): CA 57.526 57.526 56.378 1.148 RESID 110 (S): CB 66.180 66.180 65.354 0.826 RESID 110 (S): H 8.793 8.793 7.508 1.285 RESID 111 (Q): N 124.594 124.594 119.874 4.720 RESID 111 (Q): HA 4.225 4.225 4.083 0.142 RESID 111 (Q): C 179.174 179.174 175.300 3.874 RESID 111 (Q): CA 58.144 58.144 57.621 0.523 RESID 111 (Q): CB 31.558 31.558 28.520 3.038 RESID 111 (Q): H 8.438 8.438 8.481 -0.043 RESID 112 (F): N 118.008 118.008 113.861 4.147 RESID 112 (F): HA 5.806 5.806 5.097 0.709 RESID 112 (F): C 172.840 172.840 173.152 -0.312 RESID 112 (F): CA 55.584 55.584 56.476 -0.892 RESID 112 (F): CB 43.323 43.323 42.438 0.885 RESID 112 (F): H 8.120 8.120 8.337 -0.217 RESID 113 (F): N 116.406 116.406 115.954 0.452 RESID 113 (F): HA 5.739 5.739 5.206 0.533 RESID 113 (F): C 175.349 175.349 173.269 2.080 RESID 113 (F): CA 54.684 54.684 55.779 -1.095 RESID 113 (F): CB 42.825 42.825 42.215 0.610 RESID 113 (F): H 9.832 9.832 8.945 0.887 RESID 114 (I): N 118.683 118.683 122.266 -3.583 RESID 114 (I): HA 4.842 4.842 4.749 0.093 RESID 114 (I): C 178.414 178.414 176.012 2.402 RESID 114 (I): CA 60.265 60.265 59.815 0.450 RESID 114 (I): CB 40.466 40.466 39.093 1.373 RESID 114 (I): H 9.156 9.156 8.792 0.364 RESID 115 (C): N 125.524 125.524 129.171 -3.647 RESID 115 (C): HA 4.808 4.808 4.390 0.418 RESID 115 (C): C 177.658 177.658 176.315 1.343 RESID 115 (C): CA 60.803 60.803 59.163 1.641 RESID 115 (C): CB 28.723 28.723 26.082 2.641 RESID 115 (C): H 9.616 9.616 8.992 0.624 RESID 116 (T): N 115.801 115.801 118.664 -2.863 RESID 116 (T): HA 4.380 4.380 4.159 0.221 RESID 116 (T): C 178.496 178.496 174.570 3.926 RESID 116 (T): CA 60.844 60.844 64.199 -3.355 RESID 116 (T): CB 66.730 66.730 69.041 -2.311 RESID 116 (T): H 8.990 8.990 8.444 0.546 RESID 117 (A): N 122.356 122.356 124.277 -1.921 RESID 117 (A): HA 4.420 4.420 4.649 -0.230 RESID 117 (A): C 176.114 176.114 175.315 0.799 RESID 117 (A): CA 50.668 50.668 50.493 0.175 RESID 117 (A): CB 22.795 22.795 21.554 1.241 RESID 117 (A): H 7.641 7.641 7.408 0.233 RESID 118 (K): N 119.855 119.855 117.530 2.325 RESID 118 (K): HA 3.840 3.840 4.279 -0.439 RESID 118 (K): C 177.211 177.211 176.132 1.079 RESID 118 (K): CA 57.913 57.913 56.982 0.931 RESID 118 (K): CB 32.708 32.708 32.157 0.551 RESID 118 (K): H 8.693 8.693 8.373 0.320 RESID 119 (T): N 119.004 119.004 114.468 4.536 RESID 119 (T): HA 3.730 3.730 3.772 -0.042 RESID 119 (T): C 177.928 177.928 174.218 3.710 RESID 119 (T): CA 57.301 57.301 59.184 -1.883 RESID 119 (T): CB 68.717 68.717 68.939 -0.222 RESID 119 (T): H 7.373 7.373 8.165 -0.792 RESID 120 (E): N 124.713 124.713 124.778 -0.065 RESID 120 (E): HA 4.162 4.162 4.169 -0.007 RESID 120 (E): C 178.190 178.190 177.456 0.734 RESID 120 (E): CA 59.334 59.334 58.191 1.143 RESID 120 (E): CB 29.322 29.322 29.196 0.126 RESID 120 (E): H 9.139 9.139 8.807 0.332 RESID 121 (W): N 117.782 117.782 116.894 0.888 RESID 121 (W): HA 4.716 4.716 4.619 0.097 RESID 121 (W): C 177.244 177.244 175.871 1.373 RESID 121 (W): CA 59.748 59.748 57.160 2.588 RESID 121 (W): CB 26.947 26.947 28.938 -1.990 RESID 121 (W): H 7.297 7.297 7.668 -0.371 RESID 122 (L): N 119.806 119.806 119.191 0.615 RESID 122 (L): HA 4.315 4.315 4.424 -0.109 RESID 122 (L): C 173.304 173.304 176.443 -3.139 RESID 122 (L): CA 54.543 54.543 54.018 0.525 RESID 122 (L): CB 39.075 39.075 40.724 -1.649 RESID 122 (L): H 7.037 7.037 6.835 0.202 RESID 123 (D): N 122.205 122.205 121.649 0.556 RESID 123 (D): HA 5.222 5.222 4.814 0.408 RESID 123 (D): C 179.276 179.276 177.022 2.254 RESID 123 (D): CA 55.889 55.889 55.635 0.254 RESID 123 (D): CB 39.517 39.517 40.432 -0.915 RESID 123 (D): H 7.643 7.643 7.431 0.212 RESID 124 (G): N 111.205 111.205 112.188 -0.983 RESID 124 (G): C 173.148 173.148 174.960 -1.812 RESID 124 (G): CA 45.114 45.114 44.913 0.201 RESID 124 (G): H 9.550 9.550 8.742 0.808 RESID 125 (K): N 115.408 115.408 121.835 -6.427 RESID 125 (K): HA 4.173 4.173 4.464 -0.291 RESID 125 (K): C 176.351 176.351 176.308 0.043 RESID 125 (K): CA 56.341 56.341 55.504 0.837 RESID 125 (K): CB 35.504 35.504 33.036 2.468 RESID 125 (K): H 7.765 7.765 7.612 0.153 RESID 126 (H): N 119.526 119.526 118.946 0.580 RESID 126 (H): HA 4.863 4.863 4.574 0.289 RESID 126 (H): C 174.784 174.784 176.879 -2.095 RESID 126 (H): CA 54.923 54.923 56.968 -2.045 RESID 126 (H): CB 31.675 31.675 30.595 1.080 RESID 126 (H): H 7.600 7.600 8.478 -0.878 RESID 127 (V): N 125.009 125.009 125.839 -0.830 RESID 127 (V): HA 4.307 4.307 3.548 0.759 RESID 127 (V): C 176.442 176.442 175.729 0.713 RESID 127 (V): CA 63.893 63.893 63.407 0.486 RESID 127 (V): CB 33.553 33.553 31.105 2.448 RESID 127 (V): H 8.523 8.523 7.577 0.946 RESID 128 (V): N 133.065 133.065 123.415 9.650 RESID 128 (V): HA 4.176 4.176 3.518 0.658 RESID 128 (V): C 176.113 176.113 175.473 0.640 RESID 128 (V): CA 63.172 63.172 63.660 -0.487 RESID 128 (V): CB 31.612 31.612 31.846 -0.234 RESID 128 (V): H 9.474 9.474 7.766 1.708 RESID 129 (F): N 117.892 117.892 119.056 -1.164 RESID 129 (F): HA 5.308 5.308 5.000 0.308 RESID 129 (F): C 173.725 173.725 173.993 -0.268 RESID 129 (F): CA 55.969 55.969 56.344 -0.375 RESID 129 (F): CB 42.581 42.581 41.015 1.566 RESID 129 (F): H 8.138 8.138 7.711 0.427 RESID 130 (G): N 110.747 110.747 106.920 3.827 RESID 130 (G): C 171.591 171.591 171.771 -0.180 RESID 130 (G): CA 46.505 46.505 44.678 1.827 RESID 130 (G): H 7.356 7.356 7.362 -0.006 RESID 131 (K): N 115.453 115.453 121.114 -5.661 RESID 131 (K): HA 5.246 5.246 5.063 0.183 RESID 131 (K): C 176.109 176.109 175.327 0.782 RESID 131 (K): CA 54.887 54.887 55.483 -0.596 RESID 131 (K): CB 36.077 36.077 37.200 -1.123 RESID 131 (K): H 8.390 8.390 8.210 0.180 RESID 132 (V): N 124.311 124.311 129.582 -5.271 RESID 132 (V): HA 3.955 3.955 3.981 -0.026 RESID 132 (V): C 176.489 176.489 175.411 1.078 RESID 132 (V): CA 64.284 64.284 63.495 0.789 RESID 132 (V): CB 32.709 32.709 32.154 0.555 RESID 132 (V): H 9.071 9.071 8.680 0.391 RESID 133 (K): N 131.670 131.670 127.773 3.897 RESID 133 (K): HA 4.483 4.483 4.269 0.214 RESID 133 (K): C 176.283 176.283 177.041 -0.758 RESID 133 (K): CA 56.978 56.978 57.293 -0.315 RESID 133 (K): CB 34.028 34.028 33.006 1.022 RESID 133 (K): H 9.494 9.494 8.538 0.956 RESID 134 (E): N 118.417 118.417 119.093 -0.676 RESID 134 (E): HA 4.639 4.639 4.585 0.054 RESID 134 (E): C 175.925 175.925 175.770 0.155 RESID 134 (E): CA 55.235 55.235 55.264 -0.029 RESID 134 (E): CB 32.909 32.909 32.777 0.132 RESID 134 (E): H 7.571 7.571 7.469 0.102 RESID 135 (G): N 108.109 108.109 110.774 -2.665 RESID 135 (G): C 178.060 178.060 175.263 2.797 RESID 135 (G): CA 46.195 46.195 45.897 0.298 RESID 135 (G): H 8.695 8.695 8.914 -0.219 RESID 136 (M): N 122.582 122.582 119.455 3.127 RESID 136 (M): HA 4.496 4.496 4.241 0.255 RESID 136 (M): C 178.649 178.649 176.864 1.785 RESID 136 (M): CA 56.829 56.829 56.480 0.349 RESID 136 (M): CB 30.215 30.215 32.349 -2.134 RESID 136 (M): H 8.854 8.854 8.222 0.632 RESID 137 (N): N 114.457 114.457 117.169 -2.712 RESID 137 (N): HA 4.504 4.504 4.598 -0.094 RESID 137 (N): C 178.441 178.441 177.942 0.499 RESID 137 (N): CA 55.819 55.819 56.607 -0.788 RESID 137 (N): CB 36.016 36.016 37.878 -1.862 RESID 137 (N): H 8.932 8.932 8.429 0.503 RESID 138 (I): N 124.190 124.190 119.860 4.330 RESID 138 (I): HA 3.800 3.800 3.803 -0.003 RESID 138 (I): C 178.595 178.595 177.963 0.632 RESID 138 (I): CA 61.581 61.581 63.980 -2.399 RESID 138 (I): CB 34.468 34.468 36.977 -2.509 RESID 138 (I): H 7.686 7.686 7.580 0.106 RESID 139 (V): N 121.912 121.912 119.504 2.408 RESID 139 (V): HA 3.879 3.879 3.528 0.351 RESID 139 (V): C 179.051 179.051 178.447 0.604 RESID 139 (V): CA 66.206 66.206 66.995 -0.789 RESID 139 (V): CB 31.195 31.195 31.236 -0.041 RESID 139 (V): H 7.286 7.286 7.658 -0.372 RESID 140 (E): N 117.357 117.357 119.023 -1.666 RESID 140 (E): HA 4.095 4.095 3.992 0.103 RESID 140 (E): C 180.486 180.486 178.975 1.511 RESID 140 (E): CA 59.336 59.336 59.271 0.065 RESID 140 (E): CB 30.199 30.199 29.412 0.787 RESID 140 (E): H 8.309 8.309 8.017 0.292 RESID 141 (A): N 121.133 121.133 121.477 -0.344 RESID 141 (A): HA 4.118 4.118 4.216 -0.098 RESID 141 (A): C 181.524 181.524 179.058 2.466 RESID 141 (A): CA 54.771 54.771 54.532 0.239 RESID 141 (A): CB 18.207 18.207 18.605 -0.398 RESID 141 (A): H 7.539 7.539 7.587 -0.048 RESID 142 (M): N 117.513 117.513 115.942 1.571 RESID 142 (M): HA 3.993 3.993 4.763 -0.770 RESID 142 (M): C 178.862 178.862 178.625 0.237 RESID 142 (M): CA 59.678 59.678 58.153 1.525 RESID 142 (M): CB 33.723 33.723 32.859 0.864 RESID 142 (M): H 8.284 8.284 7.733 0.551 RESID 143 (E): N 116.365 116.365 121.169 -4.804 RESID 143 (E): HA 3.772 3.772 4.101 -0.329 RESID 143 (E): C 179.051 179.051 178.907 0.144 RESID 143 (E): CA 59.345 59.345 59.317 0.028 RESID 143 (E): CB 30.470 30.470 29.284 1.186 RESID 143 (E): H 7.853 7.853 8.097 -0.244 RESID 144 (R): N 114.753 114.753 117.625 -2.872 RESID 144 (R): HA 3.978 3.978 4.109 -0.131 RESID 144 (R): C 178.222 178.222 177.427 0.795 RESID 144 (R): CA 57.669 57.669 57.995 -0.326 RESID 144 (R): CB 29.523 29.523 30.027 -0.504 RESID 144 (R): H 7.082 7.082 7.704 -0.622 RESID 145 (F): N 115.388 115.388 116.174 -0.786 RESID 145 (F): HA 4.851 4.851 4.516 0.335 RESID 145 (F): C 176.868 176.868 175.971 0.897 RESID 145 (F): CA 57.717 57.717 59.122 -1.405 RESID 145 (F): CB 38.998 38.998 39.364 -0.366 RESID 145 (F): H 7.651 7.651 7.694 -0.043 RESID 146 (G): N 104.842 104.842 106.872 -2.030 RESID 146 (G): C 172.946 172.946 173.834 -0.888 RESID 146 (G): CA 44.065 44.065 44.911 -0.846 RESID 146 (G): H 7.551 7.551 7.537 0.014 RESID 147 (S): N 110.079 110.079 113.943 -3.864 RESID 147 (S): HA 4.813 4.813 4.821 -0.008 RESID 147 (S): C 176.384 176.384 175.780 0.604 RESID 147 (S): CA 58.165 58.165 56.583 1.582 RESID 147 (S): CB 65.804 65.804 66.335 -0.531 RESID 147 (S): H 8.229 8.229 8.031 0.198 RESID 148 (R): N 120.299 120.299 122.277 -1.978 RESID 148 (R): HA 4.221 4.221 4.127 0.094 RESID 148 (R): C 177.709 177.709 176.592 1.117 RESID 148 (R): CA 59.810 59.810 58.910 0.900 RESID 148 (R): CB 29.896 29.896 29.351 0.545 RESID 148 (R): H 8.850 8.850 8.781 0.069 RESID 149 (N): N 111.689 111.689 114.549 -2.860 RESID 149 (N): HA 4.901 4.901 4.654 0.247 RESID 149 (N): C 177.708 177.708 175.749 1.959 RESID 149 (N): CA 52.305 52.305 52.986 -0.681 RESID 149 (N): CB 38.477 38.477 38.150 0.327 RESID 149 (N): H 7.891 7.891 8.115 -0.224 RESID 150 (G): N 110.138 110.138 107.917 2.221 RESID 150 (G): C 174.368 174.368 174.074 0.294 RESID 150 (G): CA 45.257 45.257 44.808 0.449 RESID 150 (G): H 8.087 8.087 7.936 0.151 RESID 151 (K): N 119.859 119.859 122.460 -2.601 RESID 151 (K): HA 4.466 4.466 4.309 0.157 RESID 151 (K): C 179.533 179.533 176.046 3.487 RESID 151 (K): CA 57.088 57.088 56.622 0.466 RESID 151 (K): CB 32.435 32.435 33.392 -0.957 RESID 151 (K): H 7.534 7.534 7.894 -0.360 RESID 152 (T): N 116.442 116.442 116.721 -0.279 RESID 152 (T): HA 5.579 5.579 4.594 0.985 RESID 152 (T): C 176.969 176.969 174.736 2.233 RESID 152 (T): CA 60.097 60.097 60.709 -0.612 RESID 152 (T): CB 71.324 71.324 69.704 1.620 RESID 152 (T): H 8.837 8.837 8.322 0.515 RESID 153 (S): N 117.113 117.113 121.434 -4.321 RESID 153 (S): HA 4.574 4.574 4.283 0.291 RESID 153 (S): C 175.737 175.737 174.941 0.796 RESID 153 (S): CA 58.222 58.222 61.221 -2.999 RESID 153 (S): CB 63.922 63.922 63.612 0.310 RESID 153 (S): H 9.424 9.424 8.885 0.539 RESID 154 (K): N 119.347 119.347 118.787 0.560 RESID 154 (K): HA 4.594 4.594 4.489 0.105 RESID 154 (K): C 175.436 175.436 175.710 -0.274 RESID 154 (K): CA 54.578 54.578 53.967 0.611 RESID 154 (K): CB 38.443 38.443 34.044 4.399 RESID 154 (K): H 7.566 7.566 7.732 -0.166 RESID 155 (K): N 121.869 121.869 124.193 -2.324 RESID 155 (K): HA 4.348 4.348 4.350 -0.002 RESID 155 (K): C 176.946 176.946 176.069 0.877 RESID 155 (K): CA 56.325 56.325 55.366 0.959 RESID 155 (K): CB 32.136 32.136 31.103 1.033 RESID 155 (K): H 8.820 8.820 8.400 0.420 RESID 156 (I): N 134.145 134.145 129.058 5.087 RESID 156 (I): HA 5.134 5.134 4.516 0.618 RESID 156 (I): C 177.451 177.451 175.513 1.938 RESID 156 (I): CA 59.538 59.538 61.018 -1.480 RESID 156 (I): CB 37.167 37.167 37.922 -0.755 RESID 156 (I): H 9.609 9.609 7.953 1.656 RESID 157 (T): N 117.447 117.447 119.102 -1.655 RESID 157 (T): HA 5.311 5.311 4.925 0.386 RESID 157 (T): C 174.572 174.572 173.915 0.657 RESID 157 (T): CA 59.679 59.679 59.540 0.139 RESID 157 (T): CB 72.708 72.708 71.811 0.897 RESID 157 (T): H 9.281 9.281 8.655 0.626 RESID 158 (I): N 121.950 121.950 123.301 -1.351 RESID 158 (I): HA 4.293 4.293 4.453 -0.160 RESID 158 (I): C 175.631 175.631 176.558 -0.927 RESID 158 (I): CA 60.992 60.992 61.346 -0.354 RESID 158 (I): CB 36.826 36.826 37.173 -0.347 RESID 158 (I): H 8.624 8.624 8.324 0.300 RESID 159 (A): N 132.727 132.727 131.453 1.274 RESID 159 (A): HA 4.179 4.179 4.067 0.112 RESID 159 (A): C 179.489 179.489 177.243 2.246 RESID 159 (A): CA 54.243 54.243 54.911 -0.668 RESID 159 (A): CB 18.804 18.804 19.282 -0.478 RESID 159 (A): H 8.910 8.910 8.709 0.201 RESID 160 (D): N 111.561 111.561 114.080 -2.519 RESID 160 (D): HA 4.937 4.937 5.015 -0.078 RESID 160 (D): C 173.920 173.920 174.522 -0.602 RESID 160 (D): CA 52.873 52.873 54.013 -1.140 RESID 160 (D): CB 43.620 43.620 44.251 -0.631 RESID 160 (D): H 8.107 8.107 7.898 0.209 RESID 161 (C): N 116.145 116.145 116.723 -0.578 RESID 161 (C): HA 4.626 4.626 5.753 -1.127 RESID 161 (C): C 173.426 173.426 173.961 -0.535 RESID 161 (C): CA 55.518 55.518 56.341 -0.823 RESID 161 (C): CB 31.463 31.463 32.318 -0.855 RESID 161 (C): H 8.640 8.640 8.536 0.104 RESID 162 (G): N 104.114 104.114 107.429 -3.315 RESID 162 (G): C 171.116 171.116 174.126 -3.010 RESID 162 (G): CA 45.436 45.436 44.770 0.666 RESID 162 (G): H 6.889 6.889 8.198 -1.309 RESID 163 (Q): N 121.022 121.022 120.995 0.027 RESID 163 (Q): HA 5.150 5.150 4.079 1.071 RESID 163 (Q): C 176.548 176.548 175.071 1.477 RESID 163 (Q): CA 54.794 54.794 56.501 -1.707 RESID 163 (Q): CB 30.765 30.765 29.002 1.763 RESID 163 (Q): H 9.062 9.062 8.110 0.952 RESID 164 (L): N 126.034 126.034 129.701 -3.667 RESID 164 (L): HA 4.641 4.641 4.401 0.240 RESID 164 (L): C 177.108 177.108 175.593 1.515 RESID 164 (L): CA 55.036 55.036 54.149 0.887 RESID 164 (L): CB 43.560 43.560 40.859 2.701 RESID 164 (L): H 8.639 8.639 8.317 0.322 N HA C CA CB H RESID 3 (N): 6.677 0.322 ----- -0.359 -0.758 0.640 RESID 4 (P): ----- 0.439 -0.033 -0.238 1.228 ----- RESID 5 (T): -5.546 0.620 2.212 -1.019 0.760 0.816 RESID 6 (V): -1.053 0.936 1.048 -2.086 3.060 0.059 RESID 7 (F): -7.698 0.806 -0.120 -0.285 1.119 0.639 RESID 8 (F): -6.381 0.340 1.959 -2.591 -0.971 1.032 RESID 9 (D): 2.170 0.403 0.890 1.082 -1.737 0.685 RESID 10 (I): 0.445 0.518 2.687 -0.559 -1.196 0.610 RESID 11 (A): 4.668 0.027 0.434 0.590 0.057 0.802 RESID 12 (V): -3.402 0.614 1.564 -1.328 1.642 0.651 RESID 13 (D): 3.132 0.034 0.293 0.505 0.766 0.893 RESID 14 (G): -1.616 ----- 0.267 0.103 ----- 0.266 RESID 15 (E): 1.275 0.241 ----- -0.098 0.963 0.467 RESID 16 (P): ----- -0.061 0.914 1.487 0.683 ----- RESID 17 (L): -0.779 0.260 0.264 -0.114 1.220 0.993 RESID 18 (G): -2.040 ----- -0.622 -0.193 ----- -0.166 RESID 19 (R): 1.475 0.841 1.157 0.302 0.808 -0.005 RESID 20 (V): 4.553 0.204 0.846 -0.983 -0.748 1.227 RESID 21 (S): -0.040 0.172 1.277 -1.265 1.506 0.154 RESID 22 (F): -4.718 0.479 1.582 -1.021 1.655 0.469 RESID 23 (E): -0.773 0.356 0.339 0.090 1.608 0.082 RESID 24 (L): -4.937 0.214 1.197 -2.020 0.726 -0.168 RESID 25 (F): 1.451 0.379 1.681 -2.095 -0.390 0.067 RESID 26 (A): 4.041 -0.521 -1.124 -0.499 -0.054 0.753 RESID 27 (D): -1.167 -0.293 1.099 -0.521 -1.260 0.443 RESID 28 (K): -0.170 0.084 0.588 -0.792 0.453 -0.066 RESID 29 (V): -2.097 -0.450 ----- -0.019 1.084 0.338 RESID 30 (P): ----- -0.014 3.390 0.314 -0.446 ----- RESID 31 (K): 4.977 0.075 4.214 1.170 0.736 2.089 RESID 32 (T): 9.829 -0.220 2.314 0.356 0.280 2.058 RESID 33 (A): 2.640 0.113 0.373 1.377 -0.064 1.358 RESID 34 (E): -1.886 0.569 -0.143 -0.395 -1.215 -0.103 RESID 35 (N): -2.885 -0.170 -1.582 0.690 1.414 -0.721 RESID 36 (F): -2.027 -0.002 2.212 0.752 0.808 -0.288 RESID 37 (R): 0.281 -0.367 1.020 0.817 -0.478 0.877 RESID 38 (A): -1.715 -0.276 3.912 0.447 -0.158 0.888 RESID 39 (L): 2.269 -0.212 1.954 0.038 -0.544 0.438 RESID 40 (S): 4.221 0.125 -0.962 1.495 -0.067 0.143 RESID 41 (T): -2.036 0.327 3.431 -1.114 0.327 0.275 RESID 42 (G): -1.802 ----- 2.884 0.377 ----- 0.124 RESID 43 (E): -0.981 0.111 0.162 1.140 ----- 0.014 RESID 44 (K): 1.958 0.184 1.312 -0.508 -1.123 1.778 RESID 45 (G): -2.739 ----- -0.342 -1.113 ----- 0.289 RESID 46 (F): -3.913 0.279 -2.337 -2.432 -0.229 -0.642 RESID 47 (G): -3.403 ----- -2.569 -0.032 ----- -0.323 RESID 48 (Y): -6.438 0.041 3.146 -0.548 1.765 -0.888 RESID 49 (K): -1.552 -0.842 1.886 5.549 -0.270 0.178 RESID 50 (G): 4.267 ----- 1.614 0.740 ----- 1.086 RESID 51 (S): -1.230 -0.029 -2.064 -0.116 1.106 0.363 RESID 52 (C): -8.091 0.790 3.253 -0.535 2.746 1.289 RESID 53 (F): -0.991 0.480 0.252 -0.517 1.721 -0.238 RESID 54 (H): 1.835 -0.138 2.085 2.386 0.021 -0.144 RESID 55 (R): 2.075 -0.037 0.830 0.026 2.309 -0.257 RESID 56 (I): 0.246 -0.050 0.627 1.024 -0.428 0.670 RESID 57 (I): 1.635 -0.008 ----- 0.074 -0.991 -0.078 RESID 58 (P): ----- -0.132 0.902 -0.680 0.067 ----- RESID 59 (G): 4.426 ----- -0.629 -0.749 ----- 1.280 RESID 60 (F): 1.027 0.260 1.361 -1.279 -2.235 -0.373 RESID 61 (M): -5.465 0.499 1.936 -0.001 -0.800 -0.288 RESID 62 (C): -8.663 0.095 1.024 -0.170 0.596 -0.364 RESID 63 (Q): -3.054 0.334 1.002 0.384 -2.307 0.875 RESID 64 (G): -0.486 ----- 2.616 2.328 ----- -0.636 RESID 65 (G): 0.679 ----- 4.441 1.533 ----- 1.625 RESID 66 (D): 4.053 -0.553 -0.025 -0.186 -4.317 2.204 RESID 67 (F): -4.428 0.139 -0.278 -3.955 -0.868 -1.965 RESID 68 (T): -8.427 0.571 2.071 -2.079 0.172 -0.670 RESID 69 (R): -4.083 0.614 ----- -1.711 2.241 -0.135 RESID 70 (H): -9.779 -0.007 0.598 0.049 -1.590 -1.623 RESID 71 (N): -6.032 0.186 1.035 -1.345 2.242 -0.433 RESID 72 (G): -0.069 ----- 2.387 -1.325 ----- 1.480 RESID 73 (T): -3.510 0.275 2.625 0.438 0.100 0.858 RESID 74 (G): 3.195 ----- 2.008 -0.321 ----- 0.563 RESID 75 (G): 1.817 ----- -1.001 -0.946 ----- 0.584 RESID 76 (K): -2.826 -0.226 -3.696 -0.328 1.610 -0.545 RESID 77 (S): -0.093 0.454 0.443 -0.142 4.480 -0.362 RESID 78 (I): -5.054 0.041 1.708 0.460 -0.393 0.019 RESID 79 (Y): 1.365 0.204 0.326 -1.186 1.875 0.391 RESID 80 (G): -1.728 ----- ----- 0.310 ----- -0.320 RESID 81 (E): -3.658 -0.045 0.292 1.760 -0.242 0.255 RESID 82 (K): -1.310 0.916 1.453 -1.855 1.232 0.190 RESID 83 (F): 1.382 -0.028 1.013 -0.026 0.455 -0.025 RESID 84 (E): 1.322 -0.452 2.162 2.100 -1.958 0.998 RESID 85 (D): -0.512 -0.282 1.220 0.091 -0.367 0.214 RESID 86 (E): 6.304 -0.324 1.582 2.520 1.364 0.435 RESID 87 (N): -7.491 -0.550 -2.423 0.425 0.625 -0.828 RESID 88 (F): -8.881 1.197 2.862 -2.099 1.272 -0.671 RESID 89 (I): -1.049 -0.280 2.807 1.762 0.523 0.684 RESID 90 (L): -3.071 0.142 1.756 0.028 0.385 -0.390 RESID 91 (K): -3.202 0.041 1.531 0.075 -1.243 -0.525 RESID 92 (H): 0.846 -0.188 3.147 0.507 -2.055 1.999 RESID 93 (T): -5.254 -0.162 1.975 -0.352 -0.204 -0.466 RESID 94 (G): -1.384 ----- 6.022 ----- ----- -0.523 RESID 95 (P): ----- -0.347 ----- -0.299 0.234 ----- RESID 96 (G): 0.079 ----- -0.121 0.050 ----- 0.492 RESID 97 (I): -1.390 0.203 -0.258 -1.604 1.975 -0.742 RESID 98 (L): -1.554 0.356 1.049 -0.007 -0.122 -0.259 RESID 99 (S): -1.434 1.112 3.503 -1.554 0.366 0.095 RESID 100 (M): -2.675 0.717 4.398 -1.959 ----- -0.070 RESID 101 (A): -1.759 -0.387 0.522 -0.908 -0.693 -0.134 RESID 102 (N): -3.629 -0.312 0.285 1.601 0.152 0.086 RESID 103 (A): 1.070 0.456 1.411 -3.243 -0.312 0.094 RESID 104 (G): 3.748 ----- ----- -1.395 ----- 0.296 RESID 105 (P): ----- -0.178 0.064 0.733 0.196 ----- RESID 106 (N): -0.181 -0.555 1.171 -0.529 -0.762 -0.169 RESID 107 (T): -1.203 0.105 0.993 -2.065 -0.408 2.485 RESID 108 (N): 0.126 -0.082 -0.393 1.721 0.242 0.047 RESID 109 (G): 0.140 ----- -0.857 0.491 ----- 1.058 RESID 110 (S): 0.902 -0.090 2.869 1.148 0.826 1.285 RESID 111 (Q): 4.720 0.142 3.874 0.523 3.038 -0.043 RESID 112 (F): 4.147 0.709 -0.312 -0.892 0.885 -0.217 RESID 113 (F): 0.452 0.533 2.080 -1.095 0.610 0.887 RESID 114 (I): -3.583 0.093 2.402 0.450 1.373 0.364 RESID 115 (C): -3.647 0.418 1.343 1.641 2.641 0.624 RESID 116 (T): -2.863 0.221 3.926 -3.355 -2.311 0.546 RESID 117 (A): -1.921 -0.230 0.799 0.175 1.241 0.233 RESID 118 (K): 2.325 -0.439 1.079 0.931 0.551 0.320 RESID 119 (T): 4.536 -0.042 3.710 -1.883 -0.222 -0.792 RESID 120 (E): -0.065 -0.007 0.734 1.143 0.126 0.332 RESID 121 (W): 0.888 0.097 1.373 2.588 -1.990 -0.371 RESID 122 (L): 0.615 -0.109 -3.139 0.525 -1.649 0.202 RESID 123 (D): 0.556 0.408 2.254 0.254 -0.915 0.212 RESID 124 (G): -0.983 ----- -1.812 0.201 ----- 0.808 RESID 125 (K): -6.427 -0.291 0.043 0.837 2.468 0.153 RESID 126 (H): 0.580 0.289 -2.095 -2.045 1.080 -0.878 RESID 127 (V): -0.830 0.759 0.713 0.486 2.448 0.946 RESID 128 (V): 9.650 0.658 0.640 -0.487 -0.234 1.708 RESID 129 (F): -1.164 0.308 -0.268 -0.375 1.566 0.427 RESID 130 (G): 3.827 ----- -0.180 1.827 ----- -0.006 RESID 131 (K): -5.661 0.183 0.782 -0.596 -1.123 0.180 RESID 132 (V): -5.271 -0.026 1.078 0.789 0.555 0.391 RESID 133 (K): 3.897 0.214 -0.758 -0.315 1.022 0.956 RESID 134 (E): -0.676 0.054 0.155 -0.029 0.132 0.102 RESID 135 (G): -2.665 ----- 2.797 0.298 ----- -0.219 RESID 136 (M): 3.127 0.255 1.785 0.349 -2.134 0.632 RESID 137 (N): -2.712 -0.094 0.499 -0.788 -1.862 0.503 RESID 138 (I): 4.330 -0.003 0.632 -2.399 -2.509 0.106 RESID 139 (V): 2.408 0.351 0.604 -0.789 -0.041 -0.372 RESID 140 (E): -1.666 0.103 1.511 0.065 0.787 0.292 RESID 141 (A): -0.344 -0.098 2.466 0.239 -0.398 -0.048 RESID 142 (M): 1.571 -0.770 0.237 1.525 0.864 0.551 RESID 143 (E): -4.804 -0.329 0.144 0.028 1.186 -0.244 RESID 144 (R): -2.872 -0.131 0.795 -0.326 -0.504 -0.622 RESID 145 (F): -0.786 0.335 0.897 -1.405 -0.366 -0.043 RESID 146 (G): -2.030 ----- -0.888 -0.846 ----- 0.014 RESID 147 (S): -3.864 -0.008 0.604 1.582 -0.531 0.198 RESID 148 (R): -1.978 0.094 1.117 0.900 0.545 0.069 RESID 149 (N): -2.860 0.247 1.959 -0.681 0.327 -0.224 RESID 150 (G): 2.221 ----- 0.294 0.449 ----- 0.151 RESID 151 (K): -2.601 0.157 3.487 0.466 -0.957 -0.360 RESID 152 (T): -0.279 0.985 2.233 -0.612 1.620 0.515 RESID 153 (S): -4.321 0.291 0.796 -2.999 0.310 0.539 RESID 154 (K): 0.560 0.105 -0.274 0.611 4.399 -0.166 RESID 155 (K): -2.324 -0.002 0.877 0.959 1.033 0.420 RESID 156 (I): 5.087 0.618 1.938 -1.480 -0.755 1.656 RESID 157 (T): -1.655 0.386 0.657 0.139 0.897 0.626 RESID 158 (I): -1.351 -0.160 -0.927 -0.354 -0.347 0.300 RESID 159 (A): 1.274 0.112 2.246 -0.668 -0.478 0.201 RESID 160 (D): -2.519 -0.078 -0.602 -1.140 -0.631 0.209 RESID 161 (C): -0.578 -1.127 -0.535 -0.823 -0.855 0.104 RESID 162 (G): -3.315 ----- -3.010 0.666 ----- -1.309 RESID 163 (Q): 0.027 1.071 1.477 -1.707 1.763 0.952 RESID 164 (L): -3.667 0.240 1.515 0.887 2.701 0.322 DATA CS_STAT_INFO N RMS: 3.644 ppm Count: 157 Average Difference: 0.856 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 183 Average Difference: -0.128 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.865 ppm Count: 155 Average Difference: -1.013 +/- 1.572 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 162 Average Difference: 0.151 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 138 Average Difference: -0.281 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 157 Average Difference: -0.267 +/- 0.703 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 125.515 -14.254 RESID 2 (V): HA 4.126 4.126 4.430 -0.304 RESID 2 (V): C 176.404 176.404 173.784 2.620 RESID 2 (V): CA 61.417 61.417 61.938 -0.521 RESID 2 (V): CB 33.763 33.763 33.367 0.396 RESID 2 (V): H 8.447 8.447 8.586 -0.139 RESID 3 (N): N 126.056 126.056 126.183 -0.127 RESID 3 (N): HA 5.205 5.205 5.565 -0.360 RESID 3 (N): CA 50.987 50.987 50.457 0.530 RESID 3 (N): CB 38.031 38.031 39.428 -1.397 RESID 3 (N): H 8.666 8.666 8.353 0.313 RESID 4 (P): HA 4.818 4.818 4.485 0.333 RESID 4 (P): C 176.242 176.242 176.250 -0.008 RESID 4 (P): CA 62.832 62.832 62.603 0.229 RESID 4 (P): CB 33.162 33.162 32.785 0.377 RESID 5 (T): N 115.265 115.265 117.718 -2.453 RESID 5 (T): HA 5.759 5.759 5.122 0.637 RESID 5 (T): C 176.483 176.483 174.408 2.075 RESID 5 (T): CA 60.867 60.867 61.696 -0.829 RESID 5 (T): CB 71.050 71.050 70.435 0.615 RESID 5 (T): H 8.787 8.787 8.063 0.724 RESID 6 (V): N 120.640 120.640 125.583 -4.943 RESID 6 (V): HA 5.379 5.379 4.235 1.144 RESID 6 (V): C 174.710 174.710 174.292 0.418 RESID 6 (V): CA 58.881 58.881 61.322 -2.441 RESID 6 (V): CB 36.180 36.180 34.022 2.158 RESID 6 (V): H 8.805 8.805 8.530 0.275 RESID 7 (F): N 119.359 119.359 125.963 -6.604 RESID 7 (F): HA 5.948 5.948 5.117 0.831 RESID 7 (F): C 173.634 173.634 173.678 -0.044 RESID 7 (F): CA 55.925 55.925 56.284 -0.359 RESID 7 (F): CB 43.166 43.166 41.892 1.274 RESID 7 (F): H 8.995 8.995 8.373 0.622 RESID 8 (F): N 117.097 117.097 124.825 -7.728 RESID 8 (F): HA 5.367 5.367 5.319 0.048 RESID 8 (F): C 176.000 176.000 174.042 1.958 RESID 8 (F): CA 53.460 53.460 54.887 -1.427 RESID 8 (F): CB 42.791 42.791 43.594 -0.804 RESID 8 (F): H 9.571 9.571 8.554 1.017 RESID 9 (D): N 124.287 124.287 121.457 2.830 RESID 9 (D): HA 5.585 5.585 5.170 0.415 RESID 9 (D): C 176.286 176.286 175.078 1.208 RESID 9 (D): CA 54.831 54.831 53.712 1.119 RESID 9 (D): CB 41.366 41.366 43.721 -2.356 RESID 9 (D): H 9.301 9.301 8.712 0.589 RESID 10 (I): N 124.286 124.286 123.560 0.726 RESID 10 (I): HA 5.213 5.213 4.306 0.907 RESID 10 (I): C 177.031 177.031 174.759 2.272 RESID 10 (I): CA 58.233 58.233 59.136 -0.903 RESID 10 (I): CB 37.769 37.769 37.030 0.739 RESID 10 (I): H 9.059 9.059 8.408 0.651 RESID 11 (A): N 132.503 132.503 131.247 1.256 RESID 11 (A): HA 5.216 5.216 4.985 0.231 RESID 11 (A): C 175.928 175.928 175.600 0.328 RESID 11 (A): CA 50.948 50.948 50.177 0.771 RESID 11 (A): CB 22.804 22.804 22.101 0.703 RESID 11 (A): H 9.642 9.642 8.965 0.677 RESID 12 (V): N 118.551 118.551 125.137 -6.586 RESID 12 (V): HA 4.578 4.578 3.936 0.642 RESID 12 (V): C 177.347 177.347 175.770 1.577 RESID 12 (V): CA 60.457 60.457 62.096 -1.639 RESID 12 (V): CB 33.301 33.301 31.294 2.007 RESID 12 (V): H 8.984 8.984 8.394 0.590 RESID 13 (D): N 131.009 131.009 128.991 2.018 RESID 13 (D): HA 4.359 4.359 4.260 0.099 RESID 13 (D): C 176.795 176.795 176.436 0.359 RESID 13 (D): CA 55.880 55.880 55.377 0.504 RESID 13 (D): CB 39.999 39.999 39.031 0.968 RESID 13 (D): H 9.868 9.868 9.094 0.774 RESID 14 (G): N 101.848 101.848 103.230 -1.382 RESID 14 (G): C 174.700 174.700 174.256 0.444 RESID 14 (G): CA 45.303 45.303 45.179 0.124 RESID 14 (G): H 8.578 8.578 8.339 0.239 RESID 15 (E): N 123.331 123.331 121.603 1.728 RESID 15 (E): HA 4.891 4.891 4.693 0.198 RESID 15 (E): CA 52.932 52.932 52.919 0.013 RESID 15 (E): CB 30.468 30.468 29.761 0.707 RESID 15 (E): H 8.086 8.086 7.600 0.486 RESID 16 (P): HA 4.240 4.240 4.477 -0.237 RESID 16 (P): C 177.072 177.072 176.297 0.775 RESID 16 (P): CA 64.838 64.838 63.097 1.741 RESID 16 (P): CB 32.368 32.368 31.627 0.741 RESID 17 (L): N 126.051 126.051 126.824 -0.773 RESID 17 (L): HA 4.739 4.739 4.237 0.502 RESID 17 (L): C 176.975 176.975 176.488 0.487 RESID 17 (L): CA 55.511 55.511 55.656 -0.145 RESID 17 (L): CB 44.257 44.257 43.000 1.257 RESID 17 (L): H 9.237 9.237 8.632 0.605 RESID 18 (G): N 102.496 102.496 105.285 -2.789 RESID 18 (G): C 170.997 170.997 171.376 -0.379 RESID 18 (G): CA 44.713 44.713 44.736 -0.023 RESID 18 (G): H 7.303 7.303 7.482 -0.179 RESID 19 (R): N 121.330 121.330 119.477 1.853 RESID 19 (R): HA 5.665 5.665 4.746 0.919 RESID 19 (R): C 176.011 176.011 174.803 1.208 RESID 19 (R): CA 55.106 55.106 54.858 0.248 RESID 19 (R): CB 33.587 33.587 32.345 1.242 RESID 19 (R): H 8.348 8.348 8.269 0.079 RESID 20 (V): N 126.859 126.859 123.931 2.928 RESID 20 (V): HA 4.650 4.650 4.173 0.477 RESID 20 (V): C 174.836 174.836 173.843 0.993 RESID 20 (V): CA 59.966 59.966 61.071 -1.105 RESID 20 (V): CB 35.034 35.034 34.891 0.143 RESID 20 (V): H 9.400 9.400 8.407 0.993 RESID 21 (S): N 120.319 120.319 120.351 -0.032 RESID 21 (S): HA 5.565 5.565 5.353 0.212 RESID 21 (S): C 174.694 174.694 173.864 0.830 RESID 21 (S): CA 55.462 55.462 55.536 -0.074 RESID 21 (S): CB 66.546 66.546 64.541 2.005 RESID 21 (S): H 8.791 8.791 8.145 0.646 RESID 22 (F): N 119.239 119.239 122.966 -3.727 RESID 22 (F): HA 5.279 5.279 5.045 0.234 RESID 22 (F): C 176.190 176.190 175.992 0.198 RESID 22 (F): CA 55.882 55.882 56.591 -0.709 RESID 22 (F): CB 42.673 42.673 42.309 0.364 RESID 22 (F): H 9.553 9.553 8.573 0.980 RESID 23 (E): N 123.308 123.308 121.341 1.967 RESID 23 (E): HA 4.797 4.797 4.828 -0.031 RESID 23 (E): C 175.673 175.673 175.203 0.470 RESID 23 (E): CA 55.119 55.119 55.105 0.014 RESID 23 (E): CB 32.058 32.058 32.148 -0.090 RESID 23 (E): H 8.791 8.791 8.666 0.125 RESID 24 (L): N 122.539 122.539 126.271 -3.732 RESID 24 (L): HA 4.749 4.749 4.716 0.033 RESID 24 (L): C 178.229 178.229 176.070 2.159 RESID 24 (L): CA 51.899 51.899 54.217 -2.318 RESID 24 (L): CB 43.248 43.248 42.974 0.274 RESID 24 (L): H 8.198 8.198 8.666 -0.469 RESID 25 (F): N 124.715 124.715 121.096 3.619 RESID 25 (F): HA 5.171 5.171 4.794 0.377 RESID 25 (F): C 177.485 177.485 175.823 1.662 RESID 25 (F): CA 54.699 54.699 57.044 -2.345 RESID 25 (F): CB 36.100 36.100 36.837 -0.737 RESID 25 (F): H 8.864 8.864 8.907 -0.043 RESID 26 (A): N 128.663 128.663 124.817 3.846 RESID 26 (A): HA 3.838 3.838 4.156 -0.318 RESID 26 (A): C 177.291 177.291 178.393 -1.102 RESID 26 (A): CA 54.316 54.316 54.593 -0.277 RESID 26 (A): CB 19.002 19.002 18.759 0.243 RESID 26 (A): H 8.480 8.480 7.886 0.594 RESID 27 (D): N 114.191 114.191 116.281 -2.090 RESID 27 (D): HA 4.197 4.197 4.497 -0.300 RESID 27 (D): C 177.976 177.976 177.302 0.674 RESID 27 (D): CA 55.410 55.410 56.056 -0.646 RESID 27 (D): CB 38.821 38.821 40.364 -1.542 RESID 27 (D): H 9.145 9.145 8.628 0.517 RESID 28 (K): N 118.107 118.107 118.505 -0.398 RESID 28 (K): HA 4.599 4.599 4.418 0.181 RESID 28 (K): C 177.840 177.840 177.046 0.794 RESID 28 (K): CA 56.262 56.262 57.757 -1.495 RESID 28 (K): CB 36.006 36.006 34.679 1.327 RESID 28 (K): H 7.569 7.569 7.697 -0.128 RESID 29 (V): N 114.551 114.551 113.597 0.954 RESID 29 (V): HA 4.487 4.487 4.685 -0.198 RESID 29 (V): CA 58.309 58.309 58.777 -0.468 RESID 29 (V): CB 32.078 32.078 31.531 0.547 RESID 29 (V): H 8.364 8.364 8.011 0.353 RESID 30 (P): HA 4.450 4.450 4.415 0.035 RESID 30 (P): C 181.892 181.892 178.460 3.432 RESID 30 (P): CA 66.227 66.227 65.769 0.458 RESID 30 (P): CB 31.547 31.547 31.898 -0.351 RESID 31 (K): N 123.785 123.785 117.956 5.829 RESID 31 (K): HA 4.105 4.105 4.078 0.027 RESID 31 (K): C 182.749 182.749 178.439 4.310 RESID 31 (K): CA 61.057 61.057 60.008 1.049 RESID 31 (K): CB 32.468 32.468 31.897 0.571 RESID 31 (K): H 10.684 10.684 7.953 2.731 RESID 32 (T): N 124.002 124.002 114.406 9.596 RESID 32 (T): HA 4.034 4.034 4.371 -0.337 RESID 32 (T): C 178.673 178.673 176.331 2.342 RESID 32 (T): CA 67.526 67.526 66.673 0.853 RESID 32 (T): CB 68.705 68.705 68.541 0.164 RESID 32 (T): H 10.320 10.320 7.821 2.499 RESID 33 (A): N 125.616 125.616 123.718 1.898 RESID 33 (A): HA 4.092 4.092 4.362 -0.270 RESID 33 (A): C 179.174 179.174 179.352 -0.178 RESID 33 (A): CA 55.972 55.972 54.932 1.040 RESID 33 (A): CB 18.414 18.414 18.302 0.112 RESID 33 (A): H 9.311 9.311 8.105 1.206 RESID 34 (E): N 117.376 117.376 119.412 -2.036 RESID 34 (E): HA 4.556 4.556 4.022 0.534 RESID 34 (E): C 178.418 178.418 178.689 -0.271 RESID 34 (E): CA 58.238 58.238 59.112 -0.874 RESID 34 (E): CB 28.181 28.181 29.588 -1.407 RESID 34 (E): H 8.069 8.069 8.046 0.023 RESID 35 (N): N 115.722 115.722 118.371 -2.649 RESID 35 (N): HA 4.108 4.108 4.324 -0.216 RESID 35 (N): C 175.568 175.568 177.408 -1.840 RESID 35 (N): CA 56.768 56.768 56.024 0.744 RESID 35 (N): CB 39.644 39.644 38.397 1.247 RESID 35 (N): H 7.193 7.193 8.094 -0.901 RESID 36 (F): N 117.929 117.929 120.378 -2.449 RESID 36 (F): HA 4.158 4.158 4.033 0.125 RESID 36 (F): C 179.707 179.707 177.364 2.343 RESID 36 (F): CA 61.589 61.589 60.913 0.676 RESID 36 (F): CB 39.948 39.948 38.882 1.066 RESID 36 (F): H 7.065 7.065 7.619 -0.554 RESID 37 (R): N 121.048 121.048 120.645 0.403 RESID 37 (R): HA 3.685 3.685 4.122 -0.437 RESID 37 (R): C 179.000 179.000 178.104 0.896 RESID 37 (R): CA 60.515 60.515 59.431 1.084 RESID 37 (R): CB 29.880 29.880 30.247 -0.367 RESID 37 (R): H 8.975 8.975 8.086 0.889 RESID 38 (A): N 119.232 119.232 121.974 -2.742 RESID 38 (A): HA 4.126 4.126 4.410 -0.284 RESID 38 (A): C 183.365 183.365 180.160 3.205 RESID 38 (A): CA 54.477 54.477 54.409 0.068 RESID 38 (A): CB 18.405 18.405 18.520 -0.115 RESID 38 (A): H 8.741 8.741 7.793 0.948 RESID 39 (L): N 120.723 120.723 119.078 1.645 RESID 39 (L): HA 3.800 3.800 4.242 -0.442 RESID 39 (L): C 180.481 180.481 178.891 1.590 RESID 39 (L): CA 57.268 57.268 57.891 -0.623 RESID 39 (L): CB 41.218 41.218 41.574 -0.356 RESID 39 (L): H 8.212 8.212 8.156 0.056 RESID 40 (S): N 119.210 119.210 114.491 4.719 RESID 40 (S): HA 4.341 4.341 4.427 -0.086 RESID 40 (S): C 175.380 175.380 176.786 -1.406 RESID 40 (S): CA 62.924 62.924 61.185 1.739 RESID 40 (S): CB 62.992 62.992 63.062 -0.070 RESID 40 (S): H 7.938 7.938 7.857 0.081 RESID 41 (T): N 108.556 108.556 112.379 -3.823 RESID 41 (T): HA 4.508 4.508 4.257 0.251 RESID 41 (T): C 179.088 179.088 176.225 2.863 RESID 41 (T): CA 62.492 62.492 63.551 -1.059 RESID 41 (T): CB 69.663 69.663 69.706 -0.042 RESID 41 (T): H 8.017 8.017 8.014 0.003 RESID 42 (G): N 108.433 108.433 110.655 -2.222 RESID 42 (G): C 178.676 178.676 175.800 2.876 RESID 42 (G): CA 45.840 45.840 45.398 0.443 RESID 42 (G): H 7.621 7.621 7.950 -0.329 RESID 43 (E): N 118.777 118.777 120.940 -2.163 RESID 43 (E): HA 4.171 4.171 4.116 0.055 RESID 43 (E): C 177.458 177.458 177.672 -0.214 RESID 43 (E): CA 58.580 58.580 58.133 0.447 RESID 43 (E): H 8.049 8.049 7.906 0.143 RESID 44 (K): N 118.526 118.526 116.389 2.137 RESID 44 (K): HA 4.342 4.342 4.315 0.027 RESID 44 (K): C 177.590 177.590 176.570 1.020 RESID 44 (K): CA 54.405 54.405 54.475 -0.070 RESID 44 (K): CB 30.488 30.488 31.896 -1.408 RESID 44 (K): H 9.123 9.123 7.501 1.622 RESID 45 (G): N 105.553 105.553 107.601 -2.048 RESID 45 (G): C 173.518 173.518 174.795 -1.277 RESID 45 (G): CA 44.612 44.612 45.862 -1.250 RESID 45 (G): H 7.970 7.970 7.649 0.321 RESID 46 (F): N 113.753 113.753 119.968 -6.215 RESID 46 (F): HA 4.678 4.678 4.323 0.355 RESID 46 (F): C 173.684 173.684 176.626 -2.942 RESID 46 (F): CA 54.077 54.077 57.410 -3.333 RESID 46 (F): CB 39.658 39.658 39.303 0.355 RESID 46 (F): H 6.469 6.469 7.350 -0.881 RESID 47 (G): N 104.722 104.722 106.900 -2.178 RESID 47 (G): C 172.446 172.446 174.965 -2.519 RESID 47 (G): CA 45.601 45.601 45.578 0.023 RESID 47 (G): H 7.756 7.756 8.222 -0.466 RESID 48 (Y): N 113.796 113.796 120.502 -6.706 RESID 48 (Y): HA 4.270 4.270 4.285 -0.015 RESID 48 (Y): C 178.924 178.924 176.046 2.878 RESID 48 (Y): CA 57.365 57.365 58.910 -1.545 RESID 48 (Y): CB 38.832 38.832 37.445 1.387 RESID 48 (Y): H 6.948 6.948 8.162 -1.214 RESID 49 (K): N 124.858 124.858 124.606 0.252 RESID 49 (K): HA 3.655 3.655 4.480 -0.825 RESID 49 (K): C 178.388 178.388 176.651 1.737 RESID 49 (K): CA 61.018 61.018 54.535 6.483 RESID 49 (K): CB 31.484 31.484 34.233 -2.749 RESID 49 (K): H 8.493 8.493 7.901 0.592 RESID 50 (G): N 117.833 117.833 115.796 2.037 RESID 50 (G): C 175.259 175.259 173.945 1.314 RESID 50 (G): CA 45.495 45.495 45.854 -0.359 RESID 50 (G): H 9.509 9.509 8.716 0.793 RESID 51 (S): N 116.413 116.413 114.203 2.210 RESID 51 (S): HA 4.516 4.516 4.425 0.091 RESID 51 (S): C 172.808 172.808 174.957 -2.149 RESID 51 (S): CA 59.043 59.043 57.875 1.168 RESID 51 (S): CB 63.781 63.781 64.074 -0.293 RESID 51 (S): H 8.436 8.436 7.759 0.677 RESID 52 (C): N 115.156 115.156 126.196 -11.040 RESID 52 (C): HA 5.932 5.932 5.237 0.695 RESID 52 (C): C 177.437 177.437 174.098 3.339 RESID 52 (C): CA 55.998 55.998 58.624 -2.626 RESID 52 (C): CB 31.953 31.953 29.613 2.340 RESID 52 (C): H 9.875 9.875 8.616 1.259 RESID 53 (F): N 123.068 123.068 121.364 1.704 RESID 53 (F): HA 4.899 4.899 4.745 0.154 RESID 53 (F): C 175.886 175.886 175.343 0.543 RESID 53 (F): CA 58.389 58.389 57.447 0.942 RESID 53 (F): CB 39.535 39.535 40.541 -1.006 RESID 53 (F): H 8.732 8.732 8.857 -0.125 RESID 54 (H): N 120.227 120.227 119.961 0.266 RESID 54 (H): HA 4.763 4.763 4.883 -0.120 RESID 54 (H): C 176.409 176.409 174.832 1.577 RESID 54 (H): CA 57.323 57.323 55.691 1.632 RESID 54 (H): CB 31.542 31.542 32.113 -0.571 RESID 54 (H): H 7.696 7.696 8.157 -0.461 RESID 55 (R): N 123.202 123.202 122.014 1.188 RESID 55 (R): HA 5.118 5.118 4.992 0.126 RESID 55 (R): C 174.511 174.511 173.870 0.641 RESID 55 (R): CA 54.913 54.913 54.891 0.022 RESID 55 (R): CB 33.805 33.805 31.090 2.716 RESID 55 (R): H 7.089 7.089 7.100 -0.011 RESID 56 (I): N 126.621 126.621 126.742 -0.121 RESID 56 (I): HA 4.659 4.659 4.797 -0.138 RESID 56 (I): C 174.633 174.633 174.095 0.538 RESID 56 (I): CA 61.585 61.585 60.470 1.115 RESID 56 (I): CB 41.452 41.452 41.792 -0.340 RESID 56 (I): H 9.201 9.201 8.348 0.853 RESID 57 (I): N 127.965 127.965 125.590 2.375 RESID 57 (I): HA 5.248 5.248 5.163 0.085 RESID 57 (I): CA 57.685 57.685 57.617 0.069 RESID 57 (I): CB 40.236 40.236 41.721 -1.485 RESID 57 (I): H 8.753 8.753 9.004 -0.251 RESID 58 (P): HA 4.382 4.382 4.515 -0.133 RESID 58 (P): C 178.669 178.669 177.648 1.021 RESID 58 (P): CA 63.086 63.086 63.405 -0.319 RESID 58 (P): CB 31.996 31.996 32.063 -0.067 RESID 59 (G): N 114.176 114.176 111.719 2.457 RESID 59 (G): C 173.281 173.281 173.411 -0.130 RESID 59 (G): CA 45.259 45.259 45.822 -0.563 RESID 59 (G): H 9.752 9.752 8.539 1.213 RESID 60 (F): N 119.241 119.241 118.745 0.496 RESID 60 (F): HA 5.153 5.153 5.116 0.037 RESID 60 (F): C 174.401 174.401 173.286 1.115 RESID 60 (F): CA 56.867 56.867 58.208 -1.341 RESID 60 (F): CB 39.954 39.954 40.880 -0.926 RESID 60 (F): H 8.196 8.196 8.184 0.012 RESID 61 (M): N 111.262 111.262 117.010 -5.748 RESID 61 (M): HA 5.369 5.369 4.869 0.500 RESID 61 (M): C 175.163 175.163 172.977 2.186 RESID 61 (M): CA 55.062 55.062 55.226 -0.164 RESID 61 (M): CB 35.010 35.010 36.297 -1.287 RESID 61 (M): H 8.128 8.128 8.300 -0.172 RESID 62 (C): N 114.848 114.848 121.701 -6.853 RESID 62 (C): HA 4.941 4.941 5.119 -0.178 RESID 62 (C): C 174.075 174.075 173.225 0.850 RESID 62 (C): CA 57.485 57.485 56.236 1.249 RESID 62 (C): CB 30.392 30.392 29.842 0.550 RESID 62 (C): H 8.501 8.501 8.714 -0.213 RESID 63 (Q): N 126.854 126.854 124.231 2.623 RESID 63 (Q): HA 5.410 5.410 5.418 -0.008 RESID 63 (Q): C 175.024 175.024 174.215 0.809 RESID 63 (Q): CA 54.691 54.691 53.897 0.794 RESID 63 (Q): CB 30.529 30.529 32.706 -2.177 RESID 63 (Q): H 9.671 9.671 8.756 0.915 RESID 64 (G): N 110.745 110.745 108.201 2.544 RESID 64 (G): C 174.113 174.113 172.379 1.734 RESID 64 (G): CA 44.788 44.788 44.642 0.146 RESID 64 (G): H 7.401 7.401 8.299 -0.898 RESID 65 (G): N 105.815 105.815 106.802 -0.987 RESID 65 (G): C 176.175 176.175 175.140 1.035 RESID 65 (G): CA 46.659 46.659 45.521 1.138 RESID 65 (G): H 9.265 9.265 7.447 1.818 RESID 66 (D): N 123.911 123.911 122.155 1.756 RESID 66 (D): HA 4.337 4.337 4.464 -0.127 RESID 66 (D): C 177.105 177.105 177.839 -0.734 RESID 66 (D): CA 51.592 51.592 57.496 -5.904 RESID 66 (D): CB 38.926 38.926 41.124 -2.198 RESID 66 (D): H 9.950 9.950 8.205 1.745 RESID 67 (F): N 116.285 116.285 119.131 -2.846 RESID 67 (F): HA 4.655 4.655 4.253 0.402 RESID 67 (F): C 175.240 175.240 175.925 -0.685 RESID 67 (F): CA 55.683 55.683 60.555 -4.872 RESID 67 (F): CB 39.480 39.480 39.473 0.007 RESID 67 (F): H 6.660 6.660 7.908 -1.248 RESID 68 (T): N 109.280 109.280 116.606 -7.326 RESID 68 (T): HA 4.692 4.692 4.271 0.421 RESID 68 (T): C 176.514 176.514 173.512 3.002 RESID 68 (T): CA 61.962 61.962 62.331 -0.369 RESID 68 (T): CB 68.922 68.922 68.713 0.209 RESID 68 (T): H 7.400 7.400 7.643 -0.243 RESID 69 (R): N 122.125 122.125 122.501 -0.376 RESID 69 (R): HA 4.421 4.421 3.873 0.548 RESID 69 (R): CA 55.265 55.265 56.691 -1.426 RESID 69 (R): CB 31.727 31.727 27.731 3.996 RESID 69 (R): H 8.719 8.719 9.014 -0.295 RESID 70 (H): N 111.574 111.574 117.065 -5.491 RESID 70 (H): HA 4.451 4.451 4.265 0.186 RESID 70 (H): C 175.306 175.306 175.600 -0.294 RESID 70 (H): CA 57.193 57.193 56.681 0.512 RESID 70 (H): CB 28.587 28.587 29.471 -0.884 RESID 70 (H): H 6.865 6.865 8.735 -1.870 RESID 71 (N): N 112.710 112.710 117.828 -5.118 RESID 71 (N): HA 4.673 4.673 4.299 0.374 RESID 71 (N): C 176.752 176.752 175.580 1.172 RESID 71 (N): CA 52.366 52.366 52.580 -0.214 RESID 71 (N): CB 39.036 39.036 36.937 2.099 RESID 71 (N): H 7.594 7.594 7.957 -0.363 RESID 72 (G): N 110.452 110.452 112.539 -2.087 RESID 72 (G): C 176.669 176.669 174.545 2.124 RESID 72 (G): CA 44.887 44.887 46.705 -1.817 RESID 72 (G): H 9.642 9.642 8.571 1.071 RESID 73 (T): N 112.024 112.024 115.941 -3.917 RESID 73 (T): HA 4.541 4.541 4.417 0.124 RESID 73 (T): C 176.905 176.905 174.848 2.057 RESID 73 (T): CA 62.235 62.235 62.217 0.018 RESID 73 (T): CB 70.677 70.677 70.379 0.298 RESID 73 (T): H 7.967 7.967 7.505 0.462 RESID 74 (G): N 113.872 113.872 111.131 2.741 RESID 74 (G): C 176.149 176.149 174.470 1.679 RESID 74 (G): CA 45.126 45.126 45.964 -0.838 RESID 74 (G): H 8.711 8.711 8.267 0.444 RESID 75 (G): N 109.032 109.032 105.481 3.551 RESID 75 (G): C 173.012 173.012 174.151 -1.139 RESID 75 (G): CA 43.371 43.371 44.588 -1.217 RESID 75 (G): H 8.117 8.117 7.661 0.456 RESID 76 (K): N 115.705 115.705 119.174 -3.469 RESID 76 (K): HA 4.623 4.623 4.890 -0.267 RESID 76 (K): C 173.512 173.512 176.421 -2.909 RESID 76 (K): CA 55.975 55.975 55.881 0.094 RESID 76 (K): CB 34.648 34.648 33.403 1.245 RESID 76 (K): H 7.034 7.034 7.933 -0.899 RESID 77 (S): N 114.354 114.354 114.802 -0.448 RESID 77 (S): HA 5.240 5.240 4.770 0.470 RESID 77 (S): C 176.746 176.746 176.300 0.446 RESID 77 (S): CA 57.077 57.077 57.349 -0.272 RESID 77 (S): CB 69.863 69.863 65.520 4.343 RESID 77 (S): H 7.793 7.793 8.087 -0.294 RESID 78 (I): N 111.394 111.394 115.500 -4.106 RESID 78 (I): HA 4.208 4.208 4.436 -0.228 RESID 78 (I): C 176.973 176.973 175.816 1.157 RESID 78 (I): CA 63.675 63.675 62.862 0.813 RESID 78 (I): CB 37.434 37.434 38.126 -0.692 RESID 78 (I): H 8.584 8.584 8.590 -0.006 RESID 79 (Y): N 120.757 120.757 118.709 2.048 RESID 79 (Y): HA 4.718 4.718 4.416 0.302 RESID 79 (Y): C 176.316 176.316 175.915 0.401 RESID 79 (Y): CA 56.216 56.216 57.673 -1.457 RESID 79 (Y): CB 38.891 38.891 37.317 1.574 RESID 79 (Y): H 8.058 8.058 7.692 0.366 RESID 80 (G): N 106.521 106.521 106.710 -0.189 RESID 80 (G): CA 46.021 46.021 44.636 1.385 RESID 80 (G): H 7.152 7.152 7.140 0.012 RESID 81 (E): N 122.638 122.638 123.079 -0.441 RESID 81 (E): HA 4.008 4.008 4.032 -0.024 RESID 81 (E): C 176.729 176.729 175.790 0.939 RESID 81 (E): CA 60.602 60.602 59.170 1.432 RESID 81 (E): CB 29.927 29.927 29.858 0.069 RESID 81 (E): H 8.884 8.884 8.682 0.202 RESID 82 (K): N 112.369 112.369 113.697 -1.328 RESID 82 (K): HA 5.577 5.577 4.532 1.045 RESID 82 (K): C 176.495 176.495 175.054 1.441 RESID 82 (K): CA 53.906 53.906 55.650 -1.744 RESID 82 (K): CB 36.614 36.614 35.090 1.524 RESID 82 (K): H 7.845 7.845 7.716 0.129 RESID 83 (F): N 116.638 116.638 116.943 -0.305 RESID 83 (F): HA 5.000 5.000 5.026 -0.026 RESID 83 (F): C 174.501 174.501 173.389 1.112 RESID 83 (F): CA 56.032 56.032 55.788 0.245 RESID 83 (F): CB 41.258 41.258 41.573 -0.315 RESID 83 (F): H 9.184 9.184 8.911 0.273 RESID 84 (E): N 119.642 119.642 117.794 1.848 RESID 84 (E): HA 3.862 3.862 4.114 -0.252 RESID 84 (E): C 177.248 177.248 175.397 1.851 RESID 84 (E): CA 56.452 56.452 55.823 0.629 RESID 84 (E): CB 29.329 29.329 30.183 -0.854 RESID 84 (E): H 9.294 9.294 8.479 0.815 RESID 85 (D): N 118.870 118.870 120.641 -1.771 RESID 85 (D): HA 4.285 4.285 4.524 -0.239 RESID 85 (D): C 177.100 177.100 176.086 1.014 RESID 85 (D): CA 54.486 54.486 54.203 0.283 RESID 85 (D): CB 40.954 40.954 40.642 0.312 RESID 85 (D): H 8.609 8.609 8.460 0.149 RESID 86 (E): N 131.636 131.636 126.178 5.458 RESID 86 (E): HA 3.851 3.851 3.929 -0.078 RESID 86 (E): C 177.266 177.266 175.603 1.663 RESID 86 (E): CA 60.354 60.354 59.268 1.086 RESID 86 (E): CB 31.877 31.877 30.212 1.665 RESID 86 (E): H 9.474 9.474 8.867 0.607 RESID 87 (N): N 106.916 106.916 111.102 -4.186 RESID 87 (N): HA 4.187 4.187 4.488 -0.301 RESID 87 (N): C 171.751 171.751 173.053 -1.302 RESID 87 (N): CA 52.828 52.828 52.255 0.572 RESID 87 (N): CB 39.490 39.490 39.305 0.185 RESID 87 (N): H 7.084 7.084 7.610 -0.526 RESID 88 (F): N 113.116 113.116 114.792 -1.676 RESID 88 (F): HA 5.964 5.964 4.889 1.075 RESID 88 (F): C 178.688 178.688 175.474 3.214 RESID 88 (F): CA 55.847 55.847 56.704 -0.857 RESID 88 (F): CB 38.876 38.876 39.495 -0.619 RESID 88 (F): H 8.356 8.356 8.422 -0.066 RESID 89 (I): N 119.794 119.794 120.439 -0.645 RESID 89 (I): HA 3.726 3.726 3.848 -0.122 RESID 89 (I): C 178.596 178.596 176.049 2.547 RESID 89 (I): CA 64.996 64.996 64.759 0.237 RESID 89 (I): CB 39.000 39.000 38.255 0.745 RESID 89 (I): H 8.314 8.314 7.756 0.558 RESID 90 (L): N 117.361 117.361 120.260 -2.899 RESID 90 (L): HA 4.516 4.516 4.327 0.189 RESID 90 (L): C 177.345 177.345 175.849 1.496 RESID 90 (L): CA 54.196 54.196 53.466 0.730 RESID 90 (L): CB 42.100 42.100 41.055 1.045 RESID 90 (L): H 7.777 7.777 7.954 -0.177 RESID 91 (K): N 119.096 119.096 123.442 -4.346 RESID 91 (K): HA 4.635 4.635 4.360 0.275 RESID 91 (K): C 177.296 177.296 176.845 0.451 RESID 91 (K): CA 54.689 54.689 56.539 -1.850 RESID 91 (K): CB 34.841 34.841 33.074 1.767 RESID 91 (K): H 8.086 8.086 8.412 -0.326 RESID 92 (H): N 122.578 122.578 123.142 -0.564 RESID 92 (H): HA 4.408 4.408 4.615 -0.207 RESID 92 (H): C 178.794 178.794 174.379 4.415 RESID 92 (H): CA 56.886 56.886 55.609 1.277 RESID 92 (H): CB 26.041 26.041 28.947 -2.906 RESID 92 (H): H 10.736 10.736 8.922 1.814 RESID 93 (T): N 110.479 110.479 113.915 -3.436 RESID 93 (T): HA 4.056 4.056 4.380 -0.324 RESID 93 (T): C 176.456 176.456 173.299 3.157 RESID 93 (T): CA 63.324 63.324 61.542 1.782 RESID 93 (T): CB 69.416 69.416 68.700 0.716 RESID 93 (T): H 7.315 7.315 7.395 -0.080 RESID 94 (G): N 107.272 107.272 108.788 -1.516 RESID 94 (G): C 178.117 178.117 172.045 6.072 RESID 94 (G): H 7.530 7.530 7.534 -0.004 RESID 95 (P): HA 3.856 3.856 4.306 -0.450 RESID 95 (P): CA 62.687 62.687 62.205 0.482 RESID 95 (P): CB 32.137 32.137 32.712 -0.575 RESID 96 (G): N 110.210 110.210 110.045 0.165 RESID 96 (G): C 174.025 174.025 174.558 -0.533 RESID 96 (G): CA 45.068 45.068 45.715 -0.647 RESID 96 (G): H 9.305 9.305 8.270 1.035 RESID 97 (I): N 121.517 121.517 121.313 0.204 RESID 97 (I): HA 4.173 4.173 3.958 0.215 RESID 97 (I): C 174.196 174.196 174.972 -0.776 RESID 97 (I): CA 59.398 59.398 59.965 -0.567 RESID 97 (I): CB 37.922 37.922 36.461 1.461 RESID 97 (I): H 6.826 6.826 7.436 -0.610 RESID 98 (L): N 128.948 128.948 130.341 -1.393 RESID 98 (L): HA 5.010 5.010 4.775 0.235 RESID 98 (L): C 175.316 175.316 175.663 -0.347 RESID 98 (L): CA 53.350 53.350 53.989 -0.639 RESID 98 (L): CB 43.813 43.813 41.905 1.908 RESID 98 (L): H 7.907 7.907 8.180 -0.273 RESID 99 (S): N 118.834 118.834 117.400 1.434 RESID 99 (S): HA 5.346 5.346 4.734 0.612 RESID 99 (S): C 175.732 175.732 173.059 2.673 RESID 99 (S): CA 55.011 55.011 56.799 -1.788 RESID 99 (S): CB 65.370 65.370 66.440 -1.070 RESID 99 (S): H 8.307 8.307 8.154 0.153 RESID 100 (M): N 123.079 123.079 122.807 0.272 RESID 100 (M): HA 5.338 5.338 4.628 0.710 RESID 100 (M): C 178.920 178.920 176.301 2.619 RESID 100 (M): CA 53.853 53.853 56.106 -2.253 RESID 100 (M): H 8.563 8.563 8.690 -0.127 RESID 101 (A): N 126.225 126.225 125.700 0.525 RESID 101 (A): HA 4.362 4.362 4.859 -0.497 RESID 101 (A): C 176.471 176.471 175.645 0.826 RESID 101 (A): CA 51.743 51.743 52.711 -0.968 RESID 101 (A): CB 19.619 19.619 20.358 -0.739 RESID 101 (A): H 8.114 8.114 8.336 -0.222 RESID 102 (N): N 113.398 113.398 118.834 -5.436 RESID 102 (N): HA 4.647 4.647 4.795 -0.148 RESID 102 (N): C 174.740 174.740 174.051 0.689 RESID 102 (N): CA 54.102 54.102 52.680 1.422 RESID 102 (N): CB 40.597 40.597 40.521 0.076 RESID 102 (N): H 8.062 8.062 8.287 -0.225 RESID 103 (A): N 123.487 123.487 122.698 0.789 RESID 103 (A): HA 4.868 4.868 4.582 0.286 RESID 103 (A): C 177.823 177.823 176.330 1.493 RESID 103 (A): CA 50.380 50.380 52.450 -2.070 RESID 103 (A): CB 19.295 19.295 19.186 0.109 RESID 103 (A): H 8.822 8.822 8.604 0.218 RESID 104 (G): N 109.271 109.271 107.397 1.874 RESID 104 (G): CA 43.559 43.559 44.944 -1.385 RESID 104 (G): H 8.181 8.181 7.679 0.502 RESID 105 (P): HA 4.385 4.385 4.751 -0.366 RESID 105 (P): C 177.209 177.209 177.316 -0.107 RESID 105 (P): CA 63.976 63.976 63.166 0.810 RESID 105 (P): CB 32.136 32.136 31.971 0.165 RESID 106 (N): N 119.146 119.146 119.503 -0.357 RESID 106 (N): HA 4.052 4.052 4.481 -0.429 RESID 106 (N): C 175.857 175.857 175.358 0.499 RESID 106 (N): CA 54.279 54.279 54.939 -0.660 RESID 106 (N): CB 37.248 37.248 38.035 -0.787 RESID 106 (N): H 8.912 8.912 8.954 -0.042 RESID 107 (T): N 110.101 110.101 111.618 -1.517 RESID 107 (T): HA 4.493 4.493 4.353 0.140 RESID 107 (T): C 174.713 174.713 174.490 0.223 RESID 107 (T): CA 60.294 60.294 63.370 -3.076 RESID 107 (T): CB 69.030 69.030 69.184 -0.154 RESID 107 (T): H 10.191 10.191 7.594 2.597 RESID 108 (N): N 120.592 120.592 120.581 0.011 RESID 108 (N): HA 4.210 4.210 4.125 0.085 RESID 108 (N): C 175.078 175.078 175.598 -0.520 RESID 108 (N): CA 55.287 55.287 54.106 1.181 RESID 108 (N): CB 39.036 39.036 38.267 0.769 RESID 108 (N): H 7.410 7.410 7.585 -0.175 RESID 109 (G): N 110.835 110.835 110.227 0.608 RESID 109 (G): C 172.087 172.087 173.312 -1.225 RESID 109 (G): CA 45.940 45.940 45.265 0.675 RESID 109 (G): H 9.192 9.192 8.328 0.864 RESID 110 (S): N 117.149 117.149 117.686 -0.537 RESID 110 (S): HA 4.751 4.751 4.978 -0.227 RESID 110 (S): C 177.075 177.075 174.081 2.994 RESID 110 (S): CA 57.526 57.526 56.520 1.006 RESID 110 (S): CB 66.180 66.180 65.023 1.157 RESID 110 (S): H 8.793 8.793 7.405 1.388 RESID 111 (Q): N 124.594 124.594 119.607 4.987 RESID 111 (Q): HA 4.225 4.225 4.119 0.106 RESID 111 (Q): C 179.174 179.174 175.134 4.040 RESID 111 (Q): CA 58.144 58.144 57.306 0.838 RESID 111 (Q): CB 31.558 31.558 28.660 2.898 RESID 111 (Q): H 8.438 8.438 8.596 -0.158 RESID 112 (F): N 118.008 118.008 114.047 3.961 RESID 112 (F): HA 5.806 5.806 5.167 0.639 RESID 112 (F): C 172.840 172.840 173.469 -0.629 RESID 112 (F): CA 55.584 55.584 55.713 -0.129 RESID 112 (F): CB 43.323 43.323 42.199 1.124 RESID 112 (F): H 8.120 8.120 7.936 0.184 RESID 113 (F): N 116.406 116.406 117.382 -0.976 RESID 113 (F): HA 5.739 5.739 5.586 0.153 RESID 113 (F): C 175.349 175.349 173.661 1.688 RESID 113 (F): CA 54.684 54.684 55.012 -0.328 RESID 113 (F): CB 42.825 42.825 42.575 0.249 RESID 113 (F): H 9.832 9.832 8.834 0.998 RESID 114 (I): N 118.683 118.683 119.968 -1.285 RESID 114 (I): HA 4.842 4.842 5.071 -0.229 RESID 114 (I): C 178.414 178.414 175.761 2.653 RESID 114 (I): CA 60.265 60.265 59.738 0.527 RESID 114 (I): CB 40.466 40.466 40.603 -0.137 RESID 114 (I): H 9.156 9.156 8.809 0.347 RESID 115 (C): N 125.524 125.524 127.468 -1.944 RESID 115 (C): HA 4.808 4.808 4.927 -0.119 RESID 115 (C): C 177.658 177.658 176.310 1.348 RESID 115 (C): CA 60.803 60.803 57.251 3.552 RESID 115 (C): CB 28.723 28.723 26.628 2.095 RESID 115 (C): H 9.616 9.616 8.723 0.893 RESID 116 (T): N 115.801 115.801 117.150 -1.349 RESID 116 (T): HA 4.380 4.380 4.175 0.205 RESID 116 (T): C 178.496 178.496 174.758 3.738 RESID 116 (T): CA 60.844 60.844 64.083 -3.239 RESID 116 (T): CB 66.730 66.730 69.230 -2.500 RESID 116 (T): H 8.990 8.990 8.315 0.675 RESID 117 (A): N 122.356 122.356 124.075 -1.719 RESID 117 (A): HA 4.420 4.420 4.513 -0.093 RESID 117 (A): C 176.114 176.114 175.549 0.565 RESID 117 (A): CA 50.668 50.668 50.702 -0.034 RESID 117 (A): CB 22.795 22.795 20.371 2.424 RESID 117 (A): H 7.641 7.641 7.724 -0.083 RESID 118 (K): N 119.855 119.855 118.790 1.065 RESID 118 (K): HA 3.840 3.840 4.367 -0.527 RESID 118 (K): C 177.211 177.211 176.991 0.220 RESID 118 (K): CA 57.913 57.913 56.307 1.606 RESID 118 (K): CB 32.708 32.708 32.316 0.392 RESID 118 (K): H 8.693 8.693 8.260 0.433 RESID 119 (T): N 119.004 119.004 116.866 2.138 RESID 119 (T): HA 3.730 3.730 3.841 -0.111 RESID 119 (T): C 177.928 177.928 174.671 3.257 RESID 119 (T): CA 57.301 57.301 59.932 -2.631 RESID 119 (T): CB 68.717 68.717 68.119 0.598 RESID 119 (T): H 7.373 7.373 8.233 -0.860 RESID 120 (E): N 124.713 124.713 123.943 0.770 RESID 120 (E): HA 4.162 4.162 4.298 -0.136 RESID 120 (E): C 178.190 178.190 177.447 0.743 RESID 120 (E): CA 59.334 59.334 58.829 0.505 RESID 120 (E): CB 29.322 29.322 29.414 -0.092 RESID 120 (E): H 9.139 9.139 8.469 0.670 RESID 121 (W): N 117.782 117.782 116.067 1.715 RESID 121 (W): HA 4.716 4.716 4.660 0.056 RESID 121 (W): C 177.244 177.244 175.924 1.320 RESID 121 (W): CA 59.748 59.748 56.867 2.881 RESID 121 (W): CB 26.947 26.947 28.643 -1.696 RESID 121 (W): H 7.297 7.297 7.910 -0.613 RESID 122 (L): N 119.806 119.806 119.580 0.226 RESID 122 (L): HA 4.315 4.315 4.257 0.058 RESID 122 (L): C 173.304 173.304 176.534 -3.230 RESID 122 (L): CA 54.543 54.543 54.238 0.305 RESID 122 (L): CB 39.075 39.075 41.014 -1.939 RESID 122 (L): H 7.037 7.037 6.954 0.083 RESID 123 (D): N 122.205 122.205 120.610 1.595 RESID 123 (D): HA 5.222 5.222 4.660 0.562 RESID 123 (D): C 179.276 179.276 177.098 2.178 RESID 123 (D): CA 55.889 55.889 55.894 -0.005 RESID 123 (D): CB 39.517 39.517 41.899 -2.382 RESID 123 (D): H 7.643 7.643 7.406 0.237 RESID 124 (G): N 111.205 111.205 110.550 0.655 RESID 124 (G): C 173.148 173.148 174.817 -1.669 RESID 124 (G): CA 45.114 45.114 45.415 -0.301 RESID 124 (G): H 9.550 9.550 8.738 0.812 RESID 125 (K): N 115.408 115.408 120.821 -5.413 RESID 125 (K): HA 4.173 4.173 4.331 -0.158 RESID 125 (K): C 176.351 176.351 176.195 0.156 RESID 125 (K): CA 56.341 56.341 56.096 0.245 RESID 125 (K): CB 35.504 35.504 32.983 2.521 RESID 125 (K): H 7.765 7.765 7.587 0.178 RESID 126 (H): N 119.526 119.526 119.276 0.250 RESID 126 (H): HA 4.863 4.863 4.545 0.318 RESID 126 (H): C 174.784 174.784 176.125 -1.341 RESID 126 (H): CA 54.923 54.923 56.902 -1.979 RESID 126 (H): CB 31.675 31.675 30.276 1.399 RESID 126 (H): H 7.600 7.600 8.350 -0.750 RESID 127 (V): N 125.009 125.009 126.469 -1.460 RESID 127 (V): HA 4.307 4.307 3.792 0.515 RESID 127 (V): C 176.442 176.442 175.015 1.427 RESID 127 (V): CA 63.893 63.893 62.786 1.107 RESID 127 (V): CB 33.553 33.553 32.610 0.943 RESID 127 (V): H 8.523 8.523 8.216 0.307 RESID 128 (V): N 133.065 133.065 124.162 8.903 RESID 128 (V): HA 4.176 4.176 3.711 0.465 RESID 128 (V): C 176.113 176.113 175.824 0.289 RESID 128 (V): CA 63.172 63.172 64.441 -1.269 RESID 128 (V): CB 31.612 31.612 31.722 -0.110 RESID 128 (V): H 9.474 9.474 7.658 1.816 RESID 129 (F): N 117.892 117.892 119.292 -1.400 RESID 129 (F): HA 5.308 5.308 4.900 0.408 RESID 129 (F): C 173.725 173.725 174.464 -0.739 RESID 129 (F): CA 55.969 55.969 57.042 -1.073 RESID 129 (F): CB 42.581 42.581 41.057 1.524 RESID 129 (F): H 8.138 8.138 7.890 0.248 RESID 130 (G): N 110.747 110.747 105.723 5.024 RESID 130 (G): C 171.591 171.591 171.643 -0.052 RESID 130 (G): CA 46.505 46.505 44.324 2.181 RESID 130 (G): H 7.356 7.356 7.025 0.331 RESID 131 (K): N 115.453 115.453 120.352 -4.899 RESID 131 (K): HA 5.246 5.246 4.998 0.248 RESID 131 (K): C 176.109 176.109 175.210 0.899 RESID 131 (K): CA 54.887 54.887 55.353 -0.466 RESID 131 (K): CB 36.077 36.077 36.949 -0.872 RESID 131 (K): H 8.390 8.390 7.955 0.435 RESID 132 (V): N 124.311 124.311 127.319 -3.008 RESID 132 (V): HA 3.955 3.955 4.002 -0.047 RESID 132 (V): C 176.489 176.489 176.316 0.173 RESID 132 (V): CA 64.284 64.284 63.879 0.405 RESID 132 (V): CB 32.709 32.709 30.606 2.103 RESID 132 (V): H 9.071 9.071 8.528 0.543 RESID 133 (K): N 131.670 131.670 127.230 4.440 RESID 133 (K): HA 4.483 4.483 4.325 0.158 RESID 133 (K): C 176.283 176.283 176.846 -0.563 RESID 133 (K): CA 56.978 56.978 57.407 -0.429 RESID 133 (K): CB 34.028 34.028 33.377 0.651 RESID 133 (K): H 9.494 9.494 8.344 1.150 RESID 134 (E): N 118.417 118.417 117.724 0.693 RESID 134 (E): HA 4.639 4.639 4.466 0.173 RESID 134 (E): C 175.925 175.925 175.594 0.331 RESID 134 (E): CA 55.235 55.235 55.349 -0.114 RESID 134 (E): CB 32.909 32.909 33.032 -0.123 RESID 134 (E): H 7.571 7.571 7.778 -0.207 RESID 135 (G): N 108.109 108.109 108.892 -0.783 RESID 135 (G): C 178.060 178.060 175.292 2.768 RESID 135 (G): CA 46.195 46.195 46.435 -0.240 RESID 135 (G): H 8.695 8.695 8.726 -0.031 RESID 136 (M): N 122.582 122.582 119.266 3.316 RESID 136 (M): HA 4.496 4.496 4.206 0.290 RESID 136 (M): C 178.649 178.649 176.835 1.814 RESID 136 (M): CA 56.829 56.829 56.382 0.447 RESID 136 (M): CB 30.215 30.215 32.338 -2.123 RESID 136 (M): H 8.854 8.854 8.043 0.811 RESID 137 (N): N 114.457 114.457 116.815 -2.358 RESID 137 (N): HA 4.504 4.504 4.642 -0.138 RESID 137 (N): C 178.441 178.441 177.539 0.902 RESID 137 (N): CA 55.819 55.819 56.278 -0.459 RESID 137 (N): CB 36.016 36.016 38.174 -2.158 RESID 137 (N): H 8.932 8.932 8.731 0.201 RESID 138 (I): N 124.190 124.190 119.542 4.648 RESID 138 (I): HA 3.800 3.800 3.929 -0.129 RESID 138 (I): C 178.595 178.595 177.707 0.888 RESID 138 (I): CA 61.581 61.581 62.865 -1.284 RESID 138 (I): CB 34.468 34.468 36.877 -2.409 RESID 138 (I): H 7.686 7.686 7.476 0.210 RESID 139 (V): N 121.912 121.912 120.528 1.384 RESID 139 (V): HA 3.879 3.879 3.664 0.215 RESID 139 (V): C 179.051 179.051 178.384 0.667 RESID 139 (V): CA 66.206 66.206 66.717 -0.511 RESID 139 (V): CB 31.195 31.195 30.810 0.385 RESID 139 (V): H 7.286 7.286 7.493 -0.207 RESID 140 (E): N 117.357 117.357 119.253 -1.896 RESID 140 (E): HA 4.095 4.095 3.936 0.159 RESID 140 (E): C 180.486 180.486 178.742 1.744 RESID 140 (E): CA 59.336 59.336 59.344 -0.008 RESID 140 (E): CB 30.199 30.199 29.283 0.916 RESID 140 (E): H 8.309 8.309 8.174 0.135 RESID 141 (A): N 121.133 121.133 121.320 -0.187 RESID 141 (A): HA 4.118 4.118 4.046 0.072 RESID 141 (A): C 181.524 181.524 179.815 1.709 RESID 141 (A): CA 54.771 54.771 54.804 -0.033 RESID 141 (A): CB 18.207 18.207 18.458 -0.251 RESID 141 (A): H 7.539 7.539 7.791 -0.252 RESID 142 (M): N 117.513 117.513 117.148 0.365 RESID 142 (M): HA 3.993 3.993 4.539 -0.546 RESID 142 (M): C 178.862 178.862 178.372 0.490 RESID 142 (M): CA 59.678 59.678 58.706 0.972 RESID 142 (M): CB 33.723 33.723 32.317 1.406 RESID 142 (M): H 8.284 8.284 7.975 0.309 RESID 143 (E): N 116.365 116.365 120.325 -3.960 RESID 143 (E): HA 3.772 3.772 4.065 -0.293 RESID 143 (E): C 179.051 179.051 178.886 0.165 RESID 143 (E): CA 59.345 59.345 59.133 0.212 RESID 143 (E): CB 30.470 30.470 29.375 1.095 RESID 143 (E): H 7.853 7.853 8.168 -0.315 RESID 144 (R): N 114.753 114.753 117.860 -3.107 RESID 144 (R): HA 3.978 3.978 4.048 -0.070 RESID 144 (R): C 178.222 178.222 177.823 0.399 RESID 144 (R): CA 57.669 57.669 57.919 -0.250 RESID 144 (R): CB 29.523 29.523 30.043 -0.520 RESID 144 (R): H 7.082 7.082 7.376 -0.294 RESID 145 (F): N 115.388 115.388 116.593 -1.205 RESID 145 (F): HA 4.851 4.851 4.490 0.361 RESID 145 (F): C 176.868 176.868 175.643 1.225 RESID 145 (F): CA 57.717 57.717 58.953 -1.236 RESID 145 (F): CB 38.998 38.998 38.700 0.298 RESID 145 (F): H 7.651 7.651 7.404 0.247 RESID 146 (G): N 104.842 104.842 106.681 -1.839 RESID 146 (G): C 172.946 172.946 173.300 -0.354 RESID 146 (G): CA 44.065 44.065 44.294 -0.229 RESID 146 (G): H 7.551 7.551 7.504 0.047 RESID 147 (S): N 110.079 110.079 112.940 -2.861 RESID 147 (S): HA 4.813 4.813 4.891 -0.078 RESID 147 (S): C 176.384 176.384 175.705 0.679 RESID 147 (S): CA 58.165 58.165 55.850 2.314 RESID 147 (S): CB 65.804 65.804 64.606 1.198 RESID 147 (S): H 8.229 8.229 8.179 0.050 RESID 148 (R): N 120.299 120.299 122.136 -1.837 RESID 148 (R): HA 4.221 4.221 4.154 0.067 RESID 148 (R): C 177.709 177.709 177.025 0.684 RESID 148 (R): CA 59.810 59.810 58.742 1.068 RESID 148 (R): CB 29.896 29.896 29.940 -0.044 RESID 148 (R): H 8.850 8.850 8.737 0.113 RESID 149 (N): N 111.689 111.689 115.121 -3.432 RESID 149 (N): HA 4.901 4.901 4.745 0.156 RESID 149 (N): C 177.708 177.708 176.163 1.545 RESID 149 (N): CA 52.305 52.305 52.418 -0.113 RESID 149 (N): CB 38.477 38.477 38.046 0.431 RESID 149 (N): H 7.891 7.891 7.728 0.163 RESID 150 (G): N 110.138 110.138 108.476 1.662 RESID 150 (G): C 174.368 174.368 174.258 0.110 RESID 150 (G): CA 45.257 45.257 45.201 0.056 RESID 150 (G): H 8.087 8.087 8.000 0.087 RESID 151 (K): N 119.859 119.859 122.165 -2.306 RESID 151 (K): HA 4.466 4.466 4.275 0.191 RESID 151 (K): C 179.533 179.533 176.051 3.482 RESID 151 (K): CA 57.088 57.088 56.667 0.421 RESID 151 (K): CB 32.435 32.435 33.102 -0.667 RESID 151 (K): H 7.534 7.534 7.558 -0.024 RESID 152 (T): N 116.442 116.442 117.962 -1.520 RESID 152 (T): HA 5.579 5.579 4.537 1.042 RESID 152 (T): C 176.969 176.969 175.114 1.855 RESID 152 (T): CA 60.097 60.097 61.584 -1.487 RESID 152 (T): CB 71.324 71.324 68.597 2.727 RESID 152 (T): H 8.837 8.837 8.453 0.384 RESID 153 (S): N 117.113 117.113 121.242 -4.129 RESID 153 (S): HA 4.574 4.574 4.414 0.160 RESID 153 (S): C 175.737 175.737 174.674 1.063 RESID 153 (S): CA 58.222 58.222 60.827 -2.605 RESID 153 (S): CB 63.922 63.922 63.626 0.296 RESID 153 (S): H 9.424 9.424 8.745 0.679 RESID 154 (K): N 119.347 119.347 120.094 -0.747 RESID 154 (K): HA 4.594 4.594 4.455 0.139 RESID 154 (K): C 175.436 175.436 175.549 -0.113 RESID 154 (K): CA 54.578 54.578 53.741 0.837 RESID 154 (K): CB 38.443 38.443 33.941 4.502 RESID 154 (K): H 7.566 7.566 7.434 0.132 RESID 155 (K): N 121.869 121.869 125.492 -3.623 RESID 155 (K): HA 4.348 4.348 4.353 -0.005 RESID 155 (K): C 176.946 176.946 175.827 1.119 RESID 155 (K): CA 56.325 56.325 55.175 1.150 RESID 155 (K): CB 32.136 32.136 31.122 1.014 RESID 155 (K): H 8.820 8.820 8.569 0.251 RESID 156 (I): N 134.145 134.145 130.201 3.944 RESID 156 (I): HA 5.134 5.134 4.964 0.170 RESID 156 (I): C 177.451 177.451 175.341 2.110 RESID 156 (I): CA 59.538 59.538 60.965 -1.427 RESID 156 (I): CB 37.167 37.167 37.911 -0.744 RESID 156 (I): H 9.609 9.609 8.001 1.608 RESID 157 (T): N 117.447 117.447 118.916 -1.469 RESID 157 (T): HA 5.311 5.311 5.320 -0.009 RESID 157 (T): C 174.572 174.572 174.216 0.356 RESID 157 (T): CA 59.679 59.679 59.333 0.346 RESID 157 (T): CB 72.708 72.708 72.175 0.533 RESID 157 (T): H 9.281 9.281 8.952 0.329 RESID 158 (I): N 121.950 121.950 123.936 -1.986 RESID 158 (I): HA 4.293 4.293 4.397 -0.104 RESID 158 (I): C 175.631 175.631 176.644 -1.013 RESID 158 (I): CA 60.992 60.992 61.903 -0.911 RESID 158 (I): CB 36.826 36.826 36.194 0.631 RESID 158 (I): H 8.624 8.624 8.384 0.240 RESID 159 (A): N 132.727 132.727 130.592 2.135 RESID 159 (A): HA 4.179 4.179 3.975 0.204 RESID 159 (A): C 179.489 179.489 176.759 2.730 RESID 159 (A): CA 54.243 54.243 55.206 -0.963 RESID 159 (A): CB 18.804 18.804 19.271 -0.467 RESID 159 (A): H 8.910 8.910 8.753 0.157 RESID 160 (D): N 111.561 111.561 111.681 -0.120 RESID 160 (D): HA 4.937 4.937 5.011 -0.074 RESID 160 (D): C 173.920 173.920 174.180 -0.260 RESID 160 (D): CA 52.873 52.873 53.367 -0.494 RESID 160 (D): CB 43.620 43.620 44.710 -1.090 RESID 160 (D): H 8.107 8.107 7.848 0.259 RESID 161 (C): N 116.145 116.145 116.855 -0.710 RESID 161 (C): HA 4.626 4.626 5.939 -1.313 RESID 161 (C): C 173.426 173.426 174.383 -0.957 RESID 161 (C): CA 55.518 55.518 56.302 -0.784 RESID 161 (C): CB 31.463 31.463 31.793 -0.330 RESID 161 (C): H 8.640 8.640 8.638 0.002 RESID 162 (G): N 104.114 104.114 107.965 -3.851 RESID 162 (G): C 171.116 171.116 173.675 -2.559 RESID 162 (G): CA 45.436 45.436 45.089 0.347 RESID 162 (G): H 6.889 6.889 8.478 -1.589 RESID 163 (Q): N 121.022 121.022 120.792 0.230 RESID 163 (Q): HA 5.150 5.150 4.165 0.985 RESID 163 (Q): C 176.548 176.548 174.988 1.560 RESID 163 (Q): CA 54.794 54.794 56.204 -1.410 RESID 163 (Q): CB 30.765 30.765 29.124 1.641 RESID 163 (Q): H 9.062 9.062 8.284 0.778 RESID 164 (L): N 126.034 126.034 128.934 -2.900 RESID 164 (L): HA 4.641 4.641 4.322 0.319 RESID 164 (L): C 177.108 177.108 175.910 1.198 RESID 164 (L): CA 55.036 55.036 54.143 0.893 RESID 164 (L): CB 43.560 43.560 41.094 2.466 RESID 164 (L): H 8.639 8.639 8.569 0.070 N HA C CA CB H RESID 3 (N): -0.127 -0.360 ----- 0.530 -1.397 0.313 RESID 4 (P): ----- 0.333 -0.008 0.229 0.377 ----- RESID 5 (T): -2.453 0.637 2.075 -0.829 0.615 0.724 RESID 6 (V): -4.943 1.144 0.418 -2.441 2.158 0.275 RESID 7 (F): -6.604 0.831 -0.044 -0.359 1.274 0.622 RESID 8 (F): -7.728 0.048 1.958 -1.427 -0.804 1.017 RESID 9 (D): 2.830 0.415 1.208 1.119 -2.356 0.589 RESID 10 (I): 0.726 0.907 2.272 -0.903 0.739 0.651 RESID 11 (A): 1.256 0.231 0.328 0.771 0.703 0.677 RESID 12 (V): -6.586 0.642 1.577 -1.639 2.007 0.590 RESID 13 (D): 2.018 0.099 0.359 0.504 0.968 0.774 RESID 14 (G): -1.382 ----- 0.444 0.124 ----- 0.239 RESID 15 (E): 1.728 0.198 ----- 0.013 0.707 0.486 RESID 16 (P): ----- -0.237 0.775 1.741 0.741 ----- RESID 17 (L): -0.773 0.502 0.487 -0.145 1.257 0.605 RESID 18 (G): -2.789 ----- -0.379 -0.023 ----- -0.179 RESID 19 (R): 1.853 0.919 1.208 0.248 1.242 0.079 RESID 20 (V): 2.928 0.477 0.993 -1.105 0.143 0.993 RESID 21 (S): -0.032 0.212 0.830 -0.074 2.005 0.646 RESID 22 (F): -3.727 0.234 0.198 -0.709 0.364 0.980 RESID 23 (E): 1.967 -0.031 0.470 0.014 -0.090 0.125 RESID 24 (L): -3.732 0.033 2.159 -2.318 0.274 -0.469 RESID 25 (F): 3.619 0.377 1.662 -2.345 -0.737 -0.043 RESID 26 (A): 3.846 -0.318 -1.102 -0.277 0.243 0.594 RESID 27 (D): -2.090 -0.300 0.674 -0.646 -1.542 0.517 RESID 28 (K): -0.398 0.181 0.794 -1.495 1.327 -0.128 RESID 29 (V): 0.954 -0.198 ----- -0.468 0.547 0.353 RESID 30 (P): ----- 0.035 3.432 0.458 -0.351 ----- RESID 31 (K): 5.829 0.027 4.310 1.049 0.571 2.731 RESID 32 (T): 9.596 -0.337 2.342 0.853 0.164 2.499 RESID 33 (A): 1.898 -0.270 -0.178 1.040 0.112 1.206 RESID 34 (E): -2.036 0.534 -0.271 -0.874 -1.407 0.023 RESID 35 (N): -2.649 -0.216 -1.840 0.744 1.247 -0.901 RESID 36 (F): -2.449 0.125 2.343 0.676 1.066 -0.554 RESID 37 (R): 0.403 -0.437 0.896 1.084 -0.367 0.889 RESID 38 (A): -2.742 -0.284 3.205 0.068 -0.115 0.948 RESID 39 (L): 1.645 -0.442 1.590 -0.623 -0.356 0.056 RESID 40 (S): 4.719 -0.086 -1.406 1.739 -0.070 0.081 RESID 41 (T): -3.823 0.251 2.863 -1.059 -0.042 0.003 RESID 42 (G): -2.222 ----- 2.876 0.443 ----- -0.329 RESID 43 (E): -2.163 0.055 -0.214 0.447 ----- 0.143 RESID 44 (K): 2.137 0.027 1.020 -0.070 -1.408 1.622 RESID 45 (G): -2.048 ----- -1.277 -1.250 ----- 0.321 RESID 46 (F): -6.215 0.355 -2.942 -3.333 0.355 -0.881 RESID 47 (G): -2.178 ----- -2.519 0.023 ----- -0.466 RESID 48 (Y): -6.706 -0.015 2.878 -1.545 1.387 -1.214 RESID 49 (K): 0.252 -0.825 1.737 6.483 -2.749 0.592 RESID 50 (G): 2.037 ----- 1.314 -0.359 ----- 0.793 RESID 51 (S): 2.210 0.091 -2.149 1.168 -0.293 0.677 RESID 52 (C): -11.040 0.695 3.339 -2.626 2.340 1.259 RESID 53 (F): 1.704 0.154 0.543 0.942 -1.006 -0.125 RESID 54 (H): 0.266 -0.120 1.577 1.632 -0.571 -0.461 RESID 55 (R): 1.188 0.126 0.641 0.022 2.716 -0.011 RESID 56 (I): -0.121 -0.138 0.538 1.115 -0.340 0.853 RESID 57 (I): 2.375 0.085 ----- 0.069 -1.485 -0.251 RESID 58 (P): ----- -0.133 1.021 -0.319 -0.067 ----- RESID 59 (G): 2.457 ----- -0.130 -0.563 ----- 1.213 RESID 60 (F): 0.496 0.037 1.115 -1.341 -0.926 0.012 RESID 61 (M): -5.748 0.500 2.186 -0.164 -1.287 -0.172 RESID 62 (C): -6.853 -0.178 0.850 1.249 0.550 -0.213 RESID 63 (Q): 2.623 -0.008 0.809 0.794 -2.177 0.915 RESID 64 (G): 2.544 ----- 1.734 0.146 ----- -0.898 RESID 65 (G): -0.987 ----- 1.035 1.138 ----- 1.818 RESID 66 (D): 1.756 -0.127 -0.734 -5.904 -2.198 1.745 RESID 67 (F): -2.846 0.402 -0.685 -4.872 0.007 -1.248 RESID 68 (T): -7.326 0.421 3.002 -0.369 0.209 -0.243 RESID 69 (R): -0.376 0.548 ----- -1.426 3.996 -0.295 RESID 70 (H): -5.491 0.186 -0.294 0.512 -0.884 -1.870 RESID 71 (N): -5.118 0.374 1.172 -0.214 2.099 -0.363 RESID 72 (G): -2.087 ----- 2.124 -1.817 ----- 1.071 RESID 73 (T): -3.917 0.124 2.057 0.018 0.298 0.462 RESID 74 (G): 2.741 ----- 1.679 -0.838 ----- 0.444 RESID 75 (G): 3.551 ----- -1.139 -1.217 ----- 0.456 RESID 76 (K): -3.469 -0.267 -2.909 0.094 1.245 -0.899 RESID 77 (S): -0.448 0.470 0.446 -0.272 4.343 -0.294 RESID 78 (I): -4.106 -0.228 1.157 0.813 -0.692 -0.006 RESID 79 (Y): 2.048 0.302 0.401 -1.457 1.574 0.366 RESID 80 (G): -0.189 ----- ----- 1.385 ----- 0.012 RESID 81 (E): -0.441 -0.024 0.939 1.432 0.069 0.202 RESID 82 (K): -1.328 1.045 1.441 -1.744 1.524 0.129 RESID 83 (F): -0.305 -0.026 1.112 0.245 -0.315 0.273 RESID 84 (E): 1.848 -0.252 1.851 0.629 -0.854 0.815 RESID 85 (D): -1.771 -0.239 1.014 0.283 0.312 0.149 RESID 86 (E): 5.458 -0.078 1.663 1.086 1.665 0.607 RESID 87 (N): -4.186 -0.301 -1.302 0.572 0.185 -0.526 RESID 88 (F): -1.676 1.075 3.214 -0.857 -0.619 -0.066 RESID 89 (I): -0.645 -0.122 2.547 0.237 0.745 0.558 RESID 90 (L): -2.899 0.189 1.496 0.730 1.045 -0.177 RESID 91 (K): -4.346 0.275 0.451 -1.850 1.767 -0.326 RESID 92 (H): -0.564 -0.207 4.415 1.277 -2.906 1.814 RESID 93 (T): -3.436 -0.324 3.157 1.782 0.716 -0.080 RESID 94 (G): -1.516 ----- 6.072 ----- ----- -0.004 RESID 95 (P): ----- -0.450 ----- 0.482 -0.575 ----- RESID 96 (G): 0.165 ----- -0.533 -0.647 ----- 1.035 RESID 97 (I): 0.204 0.215 -0.776 -0.567 1.461 -0.610 RESID 98 (L): -1.393 0.235 -0.347 -0.639 1.908 -0.273 RESID 99 (S): 1.434 0.612 2.673 -1.788 -1.070 0.153 RESID 100 (M): 0.272 0.710 2.619 -2.253 ----- -0.127 RESID 101 (A): 0.525 -0.497 0.826 -0.968 -0.739 -0.222 RESID 102 (N): -5.436 -0.148 0.689 1.422 0.076 -0.225 RESID 103 (A): 0.789 0.286 1.493 -2.070 0.109 0.218 RESID 104 (G): 1.874 ----- ----- -1.385 ----- 0.502 RESID 105 (P): ----- -0.366 -0.107 0.810 0.165 ----- RESID 106 (N): -0.357 -0.429 0.499 -0.660 -0.787 -0.042 RESID 107 (T): -1.517 0.140 0.223 -3.076 -0.154 2.597 RESID 108 (N): 0.011 0.085 -0.520 1.181 0.769 -0.175 RESID 109 (G): 0.608 ----- -1.225 0.675 ----- 0.864 RESID 110 (S): -0.537 -0.227 2.994 1.006 1.157 1.388 RESID 111 (Q): 4.987 0.106 4.040 0.838 2.898 -0.158 RESID 112 (F): 3.961 0.639 -0.629 -0.129 1.124 0.184 RESID 113 (F): -0.976 0.153 1.688 -0.328 0.249 0.998 RESID 114 (I): -1.285 -0.229 2.653 0.527 -0.137 0.347 RESID 115 (C): -1.944 -0.119 1.348 3.552 2.095 0.893 RESID 116 (T): -1.349 0.205 3.738 -3.239 -2.500 0.675 RESID 117 (A): -1.719 -0.093 0.565 -0.034 2.424 -0.083 RESID 118 (K): 1.065 -0.527 0.220 1.606 0.392 0.433 RESID 119 (T): 2.138 -0.111 3.257 -2.631 0.598 -0.860 RESID 120 (E): 0.770 -0.136 0.743 0.505 -0.092 0.670 RESID 121 (W): 1.715 0.056 1.320 2.881 -1.696 -0.613 RESID 122 (L): 0.226 0.058 -3.230 0.305 -1.939 0.083 RESID 123 (D): 1.595 0.562 2.178 -0.005 -2.382 0.237 RESID 124 (G): 0.655 ----- -1.669 -0.301 ----- 0.812 RESID 125 (K): -5.413 -0.158 0.156 0.245 2.521 0.178 RESID 126 (H): 0.250 0.318 -1.341 -1.979 1.399 -0.750 RESID 127 (V): -1.460 0.515 1.427 1.107 0.943 0.307 RESID 128 (V): 8.903 0.465 0.289 -1.269 -0.110 1.816 RESID 129 (F): -1.400 0.408 -0.739 -1.073 1.524 0.248 RESID 130 (G): 5.024 ----- -0.052 2.181 ----- 0.331 RESID 131 (K): -4.899 0.248 0.899 -0.466 -0.872 0.435 RESID 132 (V): -3.008 -0.047 0.173 0.405 2.103 0.543 RESID 133 (K): 4.440 0.158 -0.563 -0.429 0.651 1.150 RESID 134 (E): 0.693 0.173 0.331 -0.114 -0.123 -0.207 RESID 135 (G): -0.783 ----- 2.768 -0.240 ----- -0.031 RESID 136 (M): 3.316 0.290 1.814 0.447 -2.123 0.811 RESID 137 (N): -2.358 -0.138 0.902 -0.459 -2.158 0.201 RESID 138 (I): 4.648 -0.129 0.888 -1.284 -2.409 0.210 RESID 139 (V): 1.384 0.215 0.667 -0.511 0.385 -0.207 RESID 140 (E): -1.896 0.159 1.744 -0.008 0.916 0.135 RESID 141 (A): -0.187 0.072 1.709 -0.033 -0.251 -0.252 RESID 142 (M): 0.365 -0.546 0.490 0.972 1.406 0.309 RESID 143 (E): -3.960 -0.293 0.165 0.212 1.095 -0.315 RESID 144 (R): -3.107 -0.070 0.399 -0.250 -0.520 -0.294 RESID 145 (F): -1.205 0.361 1.225 -1.236 0.298 0.247 RESID 146 (G): -1.839 ----- -0.354 -0.229 ----- 0.047 RESID 147 (S): -2.861 -0.078 0.679 2.314 1.198 0.050 RESID 148 (R): -1.837 0.067 0.684 1.068 -0.044 0.113 RESID 149 (N): -3.432 0.156 1.545 -0.113 0.431 0.163 RESID 150 (G): 1.662 ----- 0.110 0.056 ----- 0.087 RESID 151 (K): -2.306 0.191 3.482 0.421 -0.667 -0.024 RESID 152 (T): -1.520 1.042 1.855 -1.487 2.727 0.384 RESID 153 (S): -4.129 0.160 1.063 -2.605 0.296 0.679 RESID 154 (K): -0.747 0.139 -0.113 0.837 4.502 0.132 RESID 155 (K): -3.623 -0.005 1.119 1.150 1.014 0.251 RESID 156 (I): 3.944 0.170 2.110 -1.427 -0.744 1.608 RESID 157 (T): -1.469 -0.009 0.356 0.346 0.533 0.329 RESID 158 (I): -1.986 -0.104 -1.013 -0.911 0.631 0.240 RESID 159 (A): 2.135 0.204 2.730 -0.963 -0.467 0.157 RESID 160 (D): -0.120 -0.074 -0.260 -0.494 -1.090 0.259 RESID 161 (C): -0.710 -1.313 -0.957 -0.784 -0.330 0.002 RESID 162 (G): -3.851 ----- -2.559 0.347 ----- -1.589 RESID 163 (Q): 0.230 0.985 1.560 -1.410 1.641 0.778 RESID 164 (L): -2.900 0.319 1.198 0.893 2.466 0.070 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 157 Average Difference: 0.701 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 183 Average Difference: -0.110 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.773 ppm Count: 155 Average Difference: -0.909 +/- 1.527 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 162 Average Difference: 0.164 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 138 Average Difference: -0.291 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 157 Average Difference: -0.274 +/- 0.703 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 120.638 -9.377 RESID 2 (V): HA 4.126 4.126 4.233 -0.107 RESID 2 (V): C 176.404 176.404 175.372 1.032 RESID 2 (V): CA 61.417 61.417 63.209 -1.792 RESID 2 (V): CB 33.763 33.763 31.903 1.860 RESID 2 (V): H 8.447 8.447 8.340 0.107 RESID 3 (N): N 126.056 126.056 121.282 4.774 RESID 3 (N): HA 5.205 5.205 5.000 0.205 RESID 3 (N): CA 50.987 50.987 51.622 -0.635 RESID 3 (N): CB 38.031 38.031 39.074 -1.043 RESID 3 (N): H 8.666 8.666 7.982 0.684 RESID 4 (P): HA 4.818 4.818 4.458 0.360 RESID 4 (P): C 176.242 176.242 176.052 0.190 RESID 4 (P): CA 62.832 62.832 62.526 0.306 RESID 4 (P): CB 33.162 33.162 32.906 0.256 RESID 5 (T): N 115.265 115.265 117.394 -2.129 RESID 5 (T): HA 5.759 5.759 4.988 0.771 RESID 5 (T): C 176.483 176.483 174.409 2.074 RESID 5 (T): CA 60.867 60.867 61.972 -1.105 RESID 5 (T): CB 71.050 71.050 70.513 0.537 RESID 5 (T): H 8.787 8.787 7.956 0.831 RESID 6 (V): N 120.640 120.640 123.733 -3.093 RESID 6 (V): HA 5.379 5.379 4.175 1.204 RESID 6 (V): C 174.710 174.710 174.133 0.577 RESID 6 (V): CA 58.881 58.881 61.734 -2.853 RESID 6 (V): CB 36.180 36.180 33.481 2.699 RESID 6 (V): H 8.805 8.805 8.464 0.341 RESID 7 (F): N 119.359 119.359 125.270 -5.911 RESID 7 (F): HA 5.948 5.948 5.184 0.764 RESID 7 (F): C 173.634 173.634 173.467 0.167 RESID 7 (F): CA 55.925 55.925 56.432 -0.507 RESID 7 (F): CB 43.166 43.166 42.670 0.496 RESID 7 (F): H 8.995 8.995 8.505 0.490 RESID 8 (F): N 117.097 117.097 123.718 -6.621 RESID 8 (F): HA 5.367 5.367 4.998 0.369 RESID 8 (F): C 176.000 176.000 173.671 2.329 RESID 8 (F): CA 53.460 53.460 55.319 -1.859 RESID 8 (F): CB 42.791 42.791 43.753 -0.962 RESID 8 (F): H 9.571 9.571 8.649 0.922 RESID 9 (D): N 124.287 124.287 122.119 2.168 RESID 9 (D): HA 5.585 5.585 5.119 0.466 RESID 9 (D): C 176.286 176.286 174.946 1.340 RESID 9 (D): CA 54.831 54.831 53.716 1.115 RESID 9 (D): CB 41.366 41.366 43.274 -1.908 RESID 9 (D): H 9.301 9.301 8.749 0.552 RESID 10 (I): N 124.286 124.286 124.035 0.251 RESID 10 (I): HA 5.213 5.213 4.254 0.959 RESID 10 (I): C 177.031 177.031 174.530 2.501 RESID 10 (I): CA 58.233 58.233 59.436 -1.203 RESID 10 (I): CB 37.769 37.769 37.101 0.668 RESID 10 (I): H 9.059 9.059 8.294 0.765 RESID 11 (A): N 132.503 132.503 130.474 2.029 RESID 11 (A): HA 5.216 5.216 5.073 0.143 RESID 11 (A): C 175.928 175.928 175.352 0.576 RESID 11 (A): CA 50.948 50.948 50.306 0.642 RESID 11 (A): CB 22.804 22.804 22.921 -0.117 RESID 11 (A): H 9.642 9.642 8.852 0.790 RESID 12 (V): N 118.551 118.551 122.418 -3.867 RESID 12 (V): HA 4.578 4.578 4.003 0.575 RESID 12 (V): C 177.347 177.347 175.786 1.561 RESID 12 (V): CA 60.457 60.457 61.701 -1.244 RESID 12 (V): CB 33.301 33.301 31.490 1.811 RESID 12 (V): H 8.984 8.984 8.407 0.577 RESID 13 (D): N 131.009 131.009 128.153 2.856 RESID 13 (D): HA 4.359 4.359 4.279 0.080 RESID 13 (D): C 176.795 176.795 176.226 0.569 RESID 13 (D): CA 55.880 55.880 55.664 0.215 RESID 13 (D): CB 39.999 39.999 39.674 0.325 RESID 13 (D): H 9.868 9.868 9.016 0.852 RESID 14 (G): N 101.848 101.848 104.672 -2.824 RESID 14 (G): C 174.700 174.700 174.538 0.162 RESID 14 (G): CA 45.303 45.303 44.978 0.325 RESID 14 (G): H 8.578 8.578 8.394 0.184 RESID 15 (E): N 123.331 123.331 123.119 0.212 RESID 15 (E): HA 4.891 4.891 4.736 0.155 RESID 15 (E): CA 52.932 52.932 53.425 -0.493 RESID 15 (E): CB 30.468 30.468 29.383 1.085 RESID 15 (E): H 8.086 8.086 7.848 0.238 RESID 16 (P): HA 4.240 4.240 4.315 -0.075 RESID 16 (P): C 177.072 177.072 176.103 0.969 RESID 16 (P): CA 64.838 64.838 63.345 1.493 RESID 16 (P): CB 32.368 32.368 31.927 0.441 RESID 17 (L): N 126.051 126.051 125.968 0.083 RESID 17 (L): HA 4.739 4.739 4.485 0.254 RESID 17 (L): C 176.975 176.975 176.718 0.257 RESID 17 (L): CA 55.511 55.511 55.504 0.007 RESID 17 (L): CB 44.257 44.257 43.253 1.004 RESID 17 (L): H 9.237 9.237 8.494 0.743 RESID 18 (G): N 102.496 102.496 105.357 -2.861 RESID 18 (G): C 170.997 170.997 171.540 -0.543 RESID 18 (G): CA 44.713 44.713 44.891 -0.178 RESID 18 (G): H 7.303 7.303 7.729 -0.426 RESID 19 (R): N 121.330 121.330 120.178 1.152 RESID 19 (R): HA 5.665 5.665 4.630 1.035 RESID 19 (R): C 176.011 176.011 175.335 0.676 RESID 19 (R): CA 55.106 55.106 55.185 -0.079 RESID 19 (R): CB 33.587 33.587 31.782 1.806 RESID 19 (R): H 8.348 8.348 8.420 -0.072 RESID 20 (V): N 126.859 126.859 125.854 1.005 RESID 20 (V): HA 4.650 4.650 4.277 0.373 RESID 20 (V): C 174.836 174.836 174.179 0.657 RESID 20 (V): CA 59.966 59.966 60.967 -1.001 RESID 20 (V): CB 35.034 35.034 34.602 0.432 RESID 20 (V): H 9.400 9.400 8.285 1.115 RESID 21 (S): N 120.319 120.319 120.591 -0.272 RESID 21 (S): HA 5.565 5.565 5.231 0.334 RESID 21 (S): C 174.694 174.694 173.705 0.989 RESID 21 (S): CA 55.462 55.462 56.398 -0.935 RESID 21 (S): CB 66.546 66.546 65.571 0.975 RESID 21 (S): H 8.791 8.791 8.231 0.560 RESID 22 (F): N 119.239 119.239 122.500 -3.261 RESID 22 (F): HA 5.279 5.279 5.154 0.125 RESID 22 (F): C 176.190 176.190 175.790 0.400 RESID 22 (F): CA 55.882 55.882 56.344 -0.462 RESID 22 (F): CB 42.673 42.673 42.464 0.209 RESID 22 (F): H 9.553 9.553 8.788 0.765 RESID 23 (E): N 123.308 123.308 121.229 2.079 RESID 23 (E): HA 4.797 4.797 4.791 0.006 RESID 23 (E): C 175.673 175.673 175.358 0.315 RESID 23 (E): CA 55.119 55.119 54.907 0.212 RESID 23 (E): CB 32.058 32.058 32.253 -0.195 RESID 23 (E): H 8.791 8.791 8.614 0.177 RESID 24 (L): N 122.539 122.539 127.381 -4.842 RESID 24 (L): HA 4.749 4.749 4.741 0.008 RESID 24 (L): C 178.229 178.229 177.201 1.028 RESID 24 (L): CA 51.899 51.899 54.426 -2.527 RESID 24 (L): CB 43.248 43.248 42.503 0.745 RESID 24 (L): H 8.198 8.198 8.723 -0.525 RESID 25 (F): N 124.715 124.715 123.935 0.780 RESID 25 (F): HA 5.171 5.171 4.836 0.335 RESID 25 (F): C 177.485 177.485 175.621 1.864 RESID 25 (F): CA 54.699 54.699 57.235 -2.536 RESID 25 (F): CB 36.100 36.100 36.724 -0.624 RESID 25 (F): H 8.864 8.864 9.267 -0.403 RESID 26 (A): N 128.663 128.663 125.144 3.519 RESID 26 (A): HA 3.838 3.838 4.198 -0.360 RESID 26 (A): C 177.291 177.291 177.860 -0.569 RESID 26 (A): CA 54.316 54.316 54.607 -0.291 RESID 26 (A): CB 19.002 19.002 18.770 0.232 RESID 26 (A): H 8.480 8.480 7.702 0.778 RESID 27 (D): N 114.191 114.191 115.436 -1.245 RESID 27 (D): HA 4.197 4.197 4.499 -0.302 RESID 27 (D): C 177.976 177.976 176.950 1.026 RESID 27 (D): CA 55.410 55.410 55.995 -0.585 RESID 27 (D): CB 38.821 38.821 40.434 -1.613 RESID 27 (D): H 9.145 9.145 8.618 0.527 RESID 28 (K): N 118.107 118.107 118.271 -0.164 RESID 28 (K): HA 4.599 4.599 4.484 0.115 RESID 28 (K): C 177.840 177.840 177.294 0.546 RESID 28 (K): CA 56.262 56.262 57.434 -1.172 RESID 28 (K): CB 36.006 36.006 35.239 0.768 RESID 28 (K): H 7.569 7.569 7.604 -0.035 RESID 29 (V): N 114.551 114.551 115.406 -0.855 RESID 29 (V): HA 4.487 4.487 4.740 -0.253 RESID 29 (V): CA 58.309 58.309 58.529 -0.220 RESID 29 (V): CB 32.078 32.078 31.603 0.475 RESID 29 (V): H 8.364 8.364 8.216 0.148 RESID 30 (P): HA 4.450 4.450 4.363 0.087 RESID 30 (P): C 181.892 181.892 178.697 3.195 RESID 30 (P): CA 66.227 66.227 65.771 0.456 RESID 30 (P): CB 31.547 31.547 31.805 -0.258 RESID 31 (K): N 123.785 123.785 118.982 4.803 RESID 31 (K): HA 4.105 4.105 4.131 -0.026 RESID 31 (K): C 182.749 182.749 178.853 3.896 RESID 31 (K): CA 61.057 61.057 60.244 0.813 RESID 31 (K): CB 32.468 32.468 32.236 0.231 RESID 31 (K): H 10.684 10.684 7.963 2.721 RESID 32 (T): N 124.002 124.002 114.577 9.425 RESID 32 (T): HA 4.034 4.034 4.351 -0.317 RESID 32 (T): C 178.673 178.673 176.054 2.619 RESID 32 (T): CA 67.526 67.526 65.918 1.608 RESID 32 (T): CB 68.705 68.705 68.840 -0.135 RESID 32 (T): H 10.320 10.320 7.764 2.556 RESID 33 (A): N 125.616 125.616 123.975 1.641 RESID 33 (A): HA 4.092 4.092 4.264 -0.172 RESID 33 (A): C 179.174 179.174 179.251 -0.077 RESID 33 (A): CA 55.972 55.972 55.271 0.701 RESID 33 (A): CB 18.414 18.414 18.265 0.149 RESID 33 (A): H 9.311 9.311 8.178 1.133 RESID 34 (E): N 117.376 117.376 118.937 -1.561 RESID 34 (E): HA 4.556 4.556 4.001 0.555 RESID 34 (E): C 178.418 178.418 178.635 -0.217 RESID 34 (E): CA 58.238 58.238 59.009 -0.771 RESID 34 (E): CB 28.181 28.181 29.489 -1.308 RESID 34 (E): H 8.069 8.069 7.984 0.085 RESID 35 (N): N 115.722 115.722 118.513 -2.791 RESID 35 (N): HA 4.108 4.108 4.299 -0.191 RESID 35 (N): C 175.568 175.568 177.341 -1.773 RESID 35 (N): CA 56.768 56.768 55.999 0.769 RESID 35 (N): CB 39.644 39.644 38.261 1.383 RESID 35 (N): H 7.193 7.193 7.865 -0.672 RESID 36 (F): N 117.929 117.929 120.440 -2.511 RESID 36 (F): HA 4.158 4.158 4.049 0.109 RESID 36 (F): C 179.707 179.707 177.435 2.272 RESID 36 (F): CA 61.589 61.589 60.974 0.615 RESID 36 (F): CB 39.948 39.948 39.079 0.869 RESID 36 (F): H 7.065 7.065 7.585 -0.520 RESID 37 (R): N 121.048 121.048 120.918 0.130 RESID 37 (R): HA 3.685 3.685 4.070 -0.385 RESID 37 (R): C 179.000 179.000 178.035 0.965 RESID 37 (R): CA 60.515 60.515 59.639 0.876 RESID 37 (R): CB 29.880 29.880 30.198 -0.318 RESID 37 (R): H 8.975 8.975 8.306 0.669 RESID 38 (A): N 119.232 119.232 121.151 -1.919 RESID 38 (A): HA 4.126 4.126 4.328 -0.202 RESID 38 (A): C 183.365 183.365 179.520 3.845 RESID 38 (A): CA 54.477 54.477 54.393 0.084 RESID 38 (A): CB 18.405 18.405 18.721 -0.316 RESID 38 (A): H 8.741 8.741 7.851 0.890 RESID 39 (L): N 120.723 120.723 118.443 2.280 RESID 39 (L): HA 3.800 3.800 4.197 -0.397 RESID 39 (L): C 180.481 180.481 178.642 1.839 RESID 39 (L): CA 57.268 57.268 57.699 -0.431 RESID 39 (L): CB 41.218 41.218 41.442 -0.224 RESID 39 (L): H 8.212 8.212 7.916 0.296 RESID 40 (S): N 119.210 119.210 114.738 4.472 RESID 40 (S): HA 4.341 4.341 4.223 0.118 RESID 40 (S): C 175.380 175.380 176.586 -1.206 RESID 40 (S): CA 62.924 62.924 61.465 1.459 RESID 40 (S): CB 62.992 62.992 63.050 -0.058 RESID 40 (S): H 7.938 7.938 8.156 -0.218 RESID 41 (T): N 108.556 108.556 112.468 -3.912 RESID 41 (T): HA 4.508 4.508 4.283 0.225 RESID 41 (T): C 179.088 179.088 176.334 2.754 RESID 41 (T): CA 62.492 62.492 63.788 -1.296 RESID 41 (T): CB 69.663 69.663 69.255 0.408 RESID 41 (T): H 8.017 8.017 7.883 0.134 RESID 42 (G): N 108.433 108.433 109.734 -1.301 RESID 42 (G): C 178.676 178.676 175.478 3.198 RESID 42 (G): CA 45.840 45.840 46.035 -0.195 RESID 42 (G): H 7.621 7.621 7.941 -0.320 RESID 43 (E): N 118.777 118.777 119.707 -0.930 RESID 43 (E): HA 4.171 4.171 4.153 0.018 RESID 43 (E): C 177.458 177.458 177.219 0.239 RESID 43 (E): CA 58.580 58.580 57.049 1.531 RESID 43 (E): H 8.049 8.049 7.925 0.124 RESID 44 (K): N 118.526 118.526 117.372 1.154 RESID 44 (K): HA 4.342 4.342 4.319 0.023 RESID 44 (K): C 177.590 177.590 176.597 0.993 RESID 44 (K): CA 54.405 54.405 54.807 -0.402 RESID 44 (K): CB 30.488 30.488 32.228 -1.740 RESID 44 (K): H 9.123 9.123 7.515 1.608 RESID 45 (G): N 105.553 105.553 107.157 -1.604 RESID 45 (G): C 173.518 173.518 174.143 -0.625 RESID 45 (G): CA 44.612 44.612 45.251 -0.638 RESID 45 (G): H 7.970 7.970 7.701 0.269 RESID 46 (F): N 113.753 113.753 120.170 -6.417 RESID 46 (F): HA 4.678 4.678 4.599 0.079 RESID 46 (F): C 173.684 173.684 175.690 -2.006 RESID 46 (F): CA 54.077 54.077 57.279 -3.202 RESID 46 (F): CB 39.658 39.658 40.477 -0.819 RESID 46 (F): H 6.469 6.469 7.417 -0.948 RESID 47 (G): N 104.722 104.722 109.139 -4.417 RESID 47 (G): C 172.446 172.446 175.048 -2.602 RESID 47 (G): CA 45.601 45.601 45.716 -0.115 RESID 47 (G): H 7.756 7.756 7.895 -0.139 RESID 48 (Y): N 113.796 113.796 120.810 -7.014 RESID 48 (Y): HA 4.270 4.270 4.364 -0.094 RESID 48 (Y): C 178.924 178.924 174.629 4.295 RESID 48 (Y): CA 57.365 57.365 58.954 -1.589 RESID 48 (Y): CB 38.832 38.832 37.234 1.598 RESID 48 (Y): H 6.948 6.948 8.184 -1.236 RESID 49 (K): N 124.858 124.858 122.735 2.123 RESID 49 (K): HA 3.655 3.655 4.747 -1.092 RESID 49 (K): C 178.388 178.388 177.505 0.883 RESID 49 (K): CA 61.018 61.018 54.489 6.529 RESID 49 (K): CB 31.484 31.484 34.738 -3.254 RESID 49 (K): H 8.493 8.493 7.900 0.593 RESID 50 (G): N 117.833 117.833 115.448 2.385 RESID 50 (G): C 175.259 175.259 173.761 1.498 RESID 50 (G): CA 45.495 45.495 45.659 -0.164 RESID 50 (G): H 9.509 9.509 8.374 1.135 RESID 51 (S): N 116.413 116.413 115.287 1.126 RESID 51 (S): HA 4.516 4.516 4.244 0.272 RESID 51 (S): C 172.808 172.808 174.723 -1.915 RESID 51 (S): CA 59.043 59.043 58.728 0.314 RESID 51 (S): CB 63.781 63.781 63.093 0.688 RESID 51 (S): H 8.436 8.436 7.942 0.494 RESID 52 (C): N 115.156 115.156 122.439 -7.283 RESID 52 (C): HA 5.932 5.932 5.252 0.680 RESID 52 (C): C 177.437 177.437 173.942 3.495 RESID 52 (C): CA 55.998 55.998 56.663 -0.665 RESID 52 (C): CB 31.953 31.953 30.046 1.907 RESID 52 (C): H 9.875 9.875 8.213 1.662 RESID 53 (F): N 123.068 123.068 119.035 4.033 RESID 53 (F): HA 4.899 4.899 4.695 0.204 RESID 53 (F): C 175.886 175.886 175.960 -0.074 RESID 53 (F): CA 58.389 58.389 58.501 -0.112 RESID 53 (F): CB 39.535 39.535 41.128 -1.593 RESID 53 (F): H 8.732 8.732 8.808 -0.076 RESID 54 (H): N 120.227 120.227 114.858 5.369 RESID 54 (H): HA 4.763 4.763 4.861 -0.098 RESID 54 (H): C 176.409 176.409 174.146 2.263 RESID 54 (H): CA 57.323 57.323 56.099 1.224 RESID 54 (H): CB 31.542 31.542 32.353 -0.811 RESID 54 (H): H 7.696 7.696 8.358 -0.662 RESID 55 (R): N 123.202 123.202 121.810 1.392 RESID 55 (R): HA 5.118 5.118 5.123 -0.005 RESID 55 (R): C 174.511 174.511 174.075 0.436 RESID 55 (R): CA 54.913 54.913 54.582 0.331 RESID 55 (R): CB 33.805 33.805 31.105 2.700 RESID 55 (R): H 7.089 7.089 6.999 0.090 RESID 56 (I): N 126.621 126.621 126.652 -0.031 RESID 56 (I): HA 4.659 4.659 4.688 -0.029 RESID 56 (I): C 174.633 174.633 173.999 0.634 RESID 56 (I): CA 61.585 61.585 60.538 1.047 RESID 56 (I): CB 41.452 41.452 41.733 -0.281 RESID 56 (I): H 9.201 9.201 8.856 0.345 RESID 57 (I): N 127.965 127.965 126.365 1.600 RESID 57 (I): HA 5.248 5.248 5.168 0.080 RESID 57 (I): CA 57.685 57.685 57.538 0.147 RESID 57 (I): CB 40.236 40.236 41.005 -0.769 RESID 57 (I): H 8.753 8.753 8.755 -0.002 RESID 58 (P): HA 4.382 4.382 4.374 0.008 RESID 58 (P): C 178.669 178.669 177.652 1.017 RESID 58 (P): CA 63.086 63.086 63.452 -0.366 RESID 58 (P): CB 31.996 31.996 31.679 0.317 RESID 59 (G): N 114.176 114.176 111.867 2.309 RESID 59 (G): C 173.281 173.281 173.744 -0.463 RESID 59 (G): CA 45.259 45.259 45.724 -0.465 RESID 59 (G): H 9.752 9.752 8.678 1.074 RESID 60 (F): N 119.241 119.241 118.462 0.779 RESID 60 (F): HA 5.153 5.153 4.930 0.223 RESID 60 (F): C 174.401 174.401 173.105 1.296 RESID 60 (F): CA 56.867 56.867 57.904 -1.037 RESID 60 (F): CB 39.954 39.954 42.060 -2.106 RESID 60 (F): H 8.196 8.196 8.359 -0.163 RESID 61 (M): N 111.262 111.262 116.080 -4.818 RESID 61 (M): HA 5.369 5.369 5.034 0.335 RESID 61 (M): C 175.163 175.163 173.101 2.062 RESID 61 (M): CA 55.062 55.062 55.479 -0.417 RESID 61 (M): CB 35.010 35.010 36.556 -1.546 RESID 61 (M): H 8.128 8.128 8.361 -0.233 RESID 62 (C): N 114.848 114.848 119.662 -4.814 RESID 62 (C): HA 4.941 4.941 5.028 -0.087 RESID 62 (C): C 174.075 174.075 173.288 0.787 RESID 62 (C): CA 57.485 57.485 57.114 0.371 RESID 62 (C): CB 30.392 30.392 30.110 0.282 RESID 62 (C): H 8.501 8.501 8.718 -0.217 RESID 63 (Q): N 126.854 126.854 127.254 -0.400 RESID 63 (Q): HA 5.410 5.410 5.234 0.176 RESID 63 (Q): C 175.024 175.024 174.581 0.443 RESID 63 (Q): CA 54.691 54.691 54.492 0.199 RESID 63 (Q): CB 30.529 30.529 32.021 -1.492 RESID 63 (Q): H 9.671 9.671 8.727 0.944 RESID 64 (G): N 110.745 110.745 110.868 -0.123 RESID 64 (G): C 174.113 174.113 172.197 1.916 RESID 64 (G): CA 44.788 44.788 44.180 0.608 RESID 64 (G): H 7.401 7.401 8.671 -1.270 RESID 65 (G): N 105.815 105.815 106.083 -0.268 RESID 65 (G): C 176.175 176.175 174.024 2.151 RESID 65 (G): CA 46.659 46.659 45.391 1.268 RESID 65 (G): H 9.265 9.265 7.334 1.931 RESID 66 (D): N 123.911 123.911 121.179 2.732 RESID 66 (D): HA 4.337 4.337 4.549 -0.212 RESID 66 (D): C 177.105 177.105 174.651 2.454 RESID 66 (D): CA 51.592 51.592 53.700 -2.108 RESID 66 (D): CB 38.926 38.926 39.610 -0.684 RESID 66 (D): H 9.950 9.950 7.452 2.498 RESID 67 (F): N 116.285 116.285 125.747 -9.462 RESID 67 (F): HA 4.655 4.655 4.608 0.047 RESID 67 (F): C 175.240 175.240 174.610 0.630 RESID 67 (F): CA 55.683 55.683 58.517 -2.834 RESID 67 (F): CB 39.480 39.480 42.235 -2.755 RESID 67 (F): H 6.660 6.660 7.936 -1.276 RESID 68 (T): N 109.280 109.280 116.870 -7.590 RESID 68 (T): HA 4.692 4.692 4.262 0.430 RESID 68 (T): C 176.514 176.514 174.638 1.876 RESID 68 (T): CA 61.962 61.962 62.198 -0.236 RESID 68 (T): CB 68.922 68.922 69.057 -0.135 RESID 68 (T): H 7.400 7.400 8.118 -0.718 RESID 69 (R): N 122.125 122.125 123.755 -1.630 RESID 69 (R): HA 4.421 4.421 3.835 0.586 RESID 69 (R): CA 55.265 55.265 56.843 -1.578 RESID 69 (R): CB 31.727 31.727 27.710 4.017 RESID 69 (R): H 8.719 8.719 9.036 -0.317 RESID 70 (H): N 111.574 111.574 116.681 -5.107 RESID 70 (H): HA 4.451 4.451 4.724 -0.273 RESID 70 (H): C 175.306 175.306 175.039 0.267 RESID 70 (H): CA 57.193 57.193 55.100 2.093 RESID 70 (H): CB 28.587 28.587 28.047 0.540 RESID 70 (H): H 6.865 6.865 8.258 -1.393 RESID 71 (N): N 112.710 112.710 120.896 -8.186 RESID 71 (N): HA 4.673 4.673 4.712 -0.039 RESID 71 (N): C 176.752 176.752 175.163 1.589 RESID 71 (N): CA 52.366 52.366 53.245 -0.879 RESID 71 (N): CB 39.036 39.036 38.730 0.306 RESID 71 (N): H 7.594 7.594 7.959 -0.365 RESID 72 (G): N 110.452 110.452 112.209 -1.757 RESID 72 (G): C 176.669 176.669 174.269 2.400 RESID 72 (G): CA 44.887 44.887 46.010 -1.123 RESID 72 (G): H 9.642 9.642 8.860 0.782 RESID 73 (T): N 112.024 112.024 116.234 -4.210 RESID 73 (T): HA 4.541 4.541 4.423 0.118 RESID 73 (T): C 176.905 176.905 174.058 2.847 RESID 73 (T): CA 62.235 62.235 62.586 -0.351 RESID 73 (T): CB 70.677 70.677 70.754 -0.077 RESID 73 (T): H 7.967 7.967 7.482 0.485 RESID 74 (G): N 113.872 113.872 111.025 2.847 RESID 74 (G): C 176.149 176.149 174.444 1.705 RESID 74 (G): CA 45.126 45.126 45.938 -0.812 RESID 74 (G): H 8.711 8.711 8.087 0.624 RESID 75 (G): N 109.032 109.032 106.361 2.671 RESID 75 (G): C 173.012 173.012 174.126 -1.114 RESID 75 (G): CA 43.371 43.371 44.692 -1.321 RESID 75 (G): H 8.117 8.117 7.792 0.325 RESID 76 (K): N 115.705 115.705 119.252 -3.547 RESID 76 (K): HA 4.623 4.623 4.757 -0.134 RESID 76 (K): C 173.512 173.512 176.603 -3.091 RESID 76 (K): CA 55.975 55.975 55.845 0.130 RESID 76 (K): CB 34.648 34.648 33.571 1.077 RESID 76 (K): H 7.034 7.034 7.800 -0.766 RESID 77 (S): N 114.354 114.354 114.379 -0.025 RESID 77 (S): HA 5.240 5.240 4.770 0.470 RESID 77 (S): C 176.746 176.746 176.400 0.346 RESID 77 (S): CA 57.077 57.077 57.277 -0.200 RESID 77 (S): CB 69.863 69.863 65.632 4.231 RESID 77 (S): H 7.793 7.793 8.136 -0.343 RESID 78 (I): N 111.394 111.394 115.684 -4.290 RESID 78 (I): HA 4.208 4.208 3.860 0.348 RESID 78 (I): C 176.973 176.973 175.340 1.633 RESID 78 (I): CA 63.675 63.675 63.020 0.654 RESID 78 (I): CB 37.434 37.434 38.010 -0.576 RESID 78 (I): H 8.584 8.584 8.558 0.026 RESID 79 (Y): N 120.757 120.757 119.097 1.660 RESID 79 (Y): HA 4.718 4.718 4.426 0.292 RESID 79 (Y): C 176.316 176.316 175.879 0.437 RESID 79 (Y): CA 56.216 56.216 58.005 -1.789 RESID 79 (Y): CB 38.891 38.891 37.467 1.424 RESID 79 (Y): H 8.058 8.058 7.786 0.272 RESID 80 (G): N 106.521 106.521 107.555 -1.034 RESID 80 (G): CA 46.021 46.021 45.401 0.620 RESID 80 (G): H 7.152 7.152 7.297 -0.145 RESID 81 (E): N 122.638 122.638 125.771 -3.133 RESID 81 (E): HA 4.008 4.008 4.129 -0.121 RESID 81 (E): C 176.729 176.729 176.214 0.515 RESID 81 (E): CA 60.602 60.602 58.679 1.923 RESID 81 (E): CB 29.927 29.927 30.212 -0.285 RESID 81 (E): H 8.884 8.884 8.653 0.231 RESID 82 (K): N 112.369 112.369 114.293 -1.924 RESID 82 (K): HA 5.577 5.577 4.796 0.781 RESID 82 (K): C 176.495 176.495 175.054 1.441 RESID 82 (K): CA 53.906 53.906 55.393 -1.487 RESID 82 (K): CB 36.614 36.614 35.884 0.730 RESID 82 (K): H 7.845 7.845 7.752 0.093 RESID 83 (F): N 116.638 116.638 113.847 2.791 RESID 83 (F): HA 5.000 5.000 4.916 0.084 RESID 83 (F): C 174.501 174.501 172.773 1.728 RESID 83 (F): CA 56.032 56.032 56.240 -0.208 RESID 83 (F): CB 41.258 41.258 41.067 0.191 RESID 83 (F): H 9.184 9.184 8.942 0.242 RESID 84 (E): N 119.642 119.642 118.395 1.247 RESID 84 (E): HA 3.862 3.862 4.146 -0.284 RESID 84 (E): C 177.248 177.248 175.038 2.210 RESID 84 (E): CA 56.452 56.452 54.655 1.797 RESID 84 (E): CB 29.329 29.329 30.918 -1.589 RESID 84 (E): H 9.294 9.294 8.258 1.036 RESID 85 (D): N 118.870 118.870 119.794 -0.924 RESID 85 (D): HA 4.285 4.285 4.483 -0.198 RESID 85 (D): C 177.100 177.100 176.404 0.696 RESID 85 (D): CA 54.486 54.486 54.462 0.024 RESID 85 (D): CB 40.954 40.954 41.294 -0.340 RESID 85 (D): H 8.609 8.609 8.330 0.279 RESID 86 (E): N 131.636 131.636 124.302 7.334 RESID 86 (E): HA 3.851 3.851 4.060 -0.209 RESID 86 (E): C 177.266 177.266 175.307 1.959 RESID 86 (E): CA 60.354 60.354 58.398 1.956 RESID 86 (E): CB 31.877 31.877 30.786 1.091 RESID 86 (E): H 9.474 9.474 9.049 0.425 RESID 87 (N): N 106.916 106.916 112.720 -5.804 RESID 87 (N): HA 4.187 4.187 4.532 -0.345 RESID 87 (N): C 171.751 171.751 172.940 -1.189 RESID 87 (N): CA 52.828 52.828 52.528 0.300 RESID 87 (N): CB 39.490 39.490 39.039 0.451 RESID 87 (N): H 7.084 7.084 7.874 -0.790 RESID 88 (F): N 113.116 113.116 115.287 -2.171 RESID 88 (F): HA 5.964 5.964 4.857 1.107 RESID 88 (F): C 178.688 178.688 175.210 3.478 RESID 88 (F): CA 55.847 55.847 56.996 -1.149 RESID 88 (F): CB 38.876 38.876 39.410 -0.534 RESID 88 (F): H 8.356 8.356 8.312 0.044 RESID 89 (I): N 119.794 119.794 119.692 0.102 RESID 89 (I): HA 3.726 3.726 3.908 -0.182 RESID 89 (I): C 178.596 178.596 176.349 2.247 RESID 89 (I): CA 64.996 64.996 63.944 1.052 RESID 89 (I): CB 39.000 39.000 38.378 0.622 RESID 89 (I): H 8.314 8.314 7.798 0.516 RESID 90 (L): N 117.361 117.361 118.412 -1.051 RESID 90 (L): HA 4.516 4.516 4.262 0.254 RESID 90 (L): C 177.345 177.345 175.548 1.797 RESID 90 (L): CA 54.196 54.196 54.457 -0.261 RESID 90 (L): CB 42.100 42.100 42.617 -0.517 RESID 90 (L): H 7.777 7.777 8.043 -0.266 RESID 91 (K): N 119.096 119.096 118.304 0.792 RESID 91 (K): HA 4.635 4.635 4.249 0.386 RESID 91 (K): C 177.296 177.296 175.321 1.975 RESID 91 (K): CA 54.689 54.689 54.485 0.204 RESID 91 (K): CB 34.841 34.841 34.871 -0.030 RESID 91 (K): H 8.086 8.086 7.773 0.313 RESID 92 (H): N 122.578 122.578 119.144 3.434 RESID 92 (H): HA 4.408 4.408 4.706 -0.298 RESID 92 (H): C 178.794 178.794 174.317 4.477 RESID 92 (H): CA 56.886 56.886 56.303 0.583 RESID 92 (H): CB 26.041 26.041 27.920 -1.879 RESID 92 (H): H 10.736 10.736 9.029 1.707 RESID 93 (T): N 110.479 110.479 114.149 -3.670 RESID 93 (T): HA 4.056 4.056 4.475 -0.419 RESID 93 (T): C 176.456 176.456 173.391 3.065 RESID 93 (T): CA 63.324 63.324 60.694 2.630 RESID 93 (T): CB 69.416 69.416 69.192 0.224 RESID 93 (T): H 7.315 7.315 7.491 -0.176 RESID 94 (G): N 107.272 107.272 108.143 -0.871 RESID 94 (G): C 178.117 178.117 171.697 6.420 RESID 94 (G): H 7.530 7.530 7.357 0.173 RESID 95 (P): HA 3.856 3.856 4.474 -0.618 RESID 95 (P): CA 62.687 62.687 62.458 0.229 RESID 95 (P): CB 32.137 32.137 32.903 -0.766 RESID 96 (G): N 110.210 110.210 109.741 0.469 RESID 96 (G): C 174.025 174.025 174.814 -0.789 RESID 96 (G): CA 45.068 45.068 45.568 -0.500 RESID 96 (G): H 9.305 9.305 8.364 0.941 RESID 97 (I): N 121.517 121.517 121.976 -0.459 RESID 97 (I): HA 4.173 4.173 4.094 0.079 RESID 97 (I): C 174.196 174.196 174.730 -0.534 RESID 97 (I): CA 59.398 59.398 60.167 -0.769 RESID 97 (I): CB 37.922 37.922 35.757 2.165 RESID 97 (I): H 6.826 6.826 7.910 -1.084 RESID 98 (L): N 128.948 128.948 131.049 -2.101 RESID 98 (L): HA 5.010 5.010 4.936 0.074 RESID 98 (L): C 175.316 175.316 174.562 0.754 RESID 98 (L): CA 53.350 53.350 53.465 -0.115 RESID 98 (L): CB 43.813 43.813 43.074 0.739 RESID 98 (L): H 7.907 7.907 8.040 -0.133 RESID 99 (S): N 118.834 118.834 120.408 -1.574 RESID 99 (S): HA 5.346 5.346 4.768 0.578 RESID 99 (S): C 175.732 175.732 172.672 3.060 RESID 99 (S): CA 55.011 55.011 56.964 -1.953 RESID 99 (S): CB 65.370 65.370 65.136 0.234 RESID 99 (S): H 8.307 8.307 8.448 -0.141 RESID 100 (M): N 123.079 123.079 124.858 -1.779 RESID 100 (M): HA 5.338 5.338 4.751 0.587 RESID 100 (M): C 178.920 178.920 175.421 3.499 RESID 100 (M): CA 53.853 53.853 55.854 -2.001 RESID 100 (M): H 8.563 8.563 8.404 0.159 RESID 101 (A): N 126.225 126.225 124.084 2.141 RESID 101 (A): HA 4.362 4.362 4.761 -0.399 RESID 101 (A): C 176.471 176.471 176.519 -0.048 RESID 101 (A): CA 51.743 51.743 52.481 -0.738 RESID 101 (A): CB 19.619 19.619 20.442 -0.823 RESID 101 (A): H 8.114 8.114 8.353 -0.239 RESID 102 (N): N 113.398 113.398 118.226 -4.828 RESID 102 (N): HA 4.647 4.647 4.917 -0.270 RESID 102 (N): C 174.740 174.740 174.702 0.038 RESID 102 (N): CA 54.102 54.102 52.629 1.473 RESID 102 (N): CB 40.597 40.597 40.809 -0.212 RESID 102 (N): H 8.062 8.062 8.047 0.015 RESID 103 (A): N 123.487 123.487 124.306 -0.819 RESID 103 (A): HA 4.868 4.868 4.442 0.426 RESID 103 (A): C 177.823 177.823 176.415 1.408 RESID 103 (A): CA 50.380 50.380 53.331 -2.951 RESID 103 (A): CB 19.295 19.295 19.213 0.082 RESID 103 (A): H 8.822 8.822 8.712 0.110 RESID 104 (G): N 109.271 109.271 106.148 3.123 RESID 104 (G): CA 43.559 43.559 44.107 -0.548 RESID 104 (G): H 8.181 8.181 7.856 0.325 RESID 105 (P): HA 4.385 4.385 4.576 -0.191 RESID 105 (P): C 177.209 177.209 177.160 0.049 RESID 105 (P): CA 63.976 63.976 62.983 0.993 RESID 105 (P): CB 32.136 32.136 32.205 -0.069 RESID 106 (N): N 119.146 119.146 117.729 1.417 RESID 106 (N): HA 4.052 4.052 4.484 -0.432 RESID 106 (N): C 175.857 175.857 175.290 0.567 RESID 106 (N): CA 54.279 54.279 54.853 -0.575 RESID 106 (N): CB 37.248 37.248 38.111 -0.863 RESID 106 (N): H 8.912 8.912 9.040 -0.128 RESID 107 (T): N 110.101 110.101 111.045 -0.944 RESID 107 (T): HA 4.493 4.493 4.387 0.106 RESID 107 (T): C 174.713 174.713 173.812 0.901 RESID 107 (T): CA 60.294 60.294 62.031 -1.737 RESID 107 (T): CB 69.030 69.030 69.322 -0.292 RESID 107 (T): H 10.191 10.191 7.584 2.607 RESID 108 (N): N 120.592 120.592 121.044 -0.452 RESID 108 (N): HA 4.210 4.210 4.359 -0.149 RESID 108 (N): C 175.078 175.078 175.280 -0.202 RESID 108 (N): CA 55.287 55.287 53.347 1.940 RESID 108 (N): CB 39.036 39.036 38.490 0.546 RESID 108 (N): H 7.410 7.410 7.263 0.147 RESID 109 (G): N 110.835 110.835 109.844 0.991 RESID 109 (G): C 172.087 172.087 173.074 -0.987 RESID 109 (G): CA 45.940 45.940 45.442 0.498 RESID 109 (G): H 9.192 9.192 8.464 0.728 RESID 110 (S): N 117.149 117.149 115.107 2.042 RESID 110 (S): HA 4.751 4.751 5.146 -0.395 RESID 110 (S): C 177.075 177.075 173.848 3.227 RESID 110 (S): CA 57.526 57.526 56.113 1.413 RESID 110 (S): CB 66.180 66.180 65.584 0.596 RESID 110 (S): H 8.793 8.793 7.375 1.418 RESID 111 (Q): N 124.594 124.594 120.151 4.443 RESID 111 (Q): HA 4.225 4.225 4.071 0.154 RESID 111 (Q): C 179.174 179.174 175.096 4.078 RESID 111 (Q): CA 58.144 58.144 57.518 0.626 RESID 111 (Q): CB 31.558 31.558 28.884 2.674 RESID 111 (Q): H 8.438 8.438 8.637 -0.199 RESID 112 (F): N 118.008 118.008 114.307 3.701 RESID 112 (F): HA 5.806 5.806 5.378 0.428 RESID 112 (F): C 172.840 172.840 173.492 -0.652 RESID 112 (F): CA 55.584 55.584 55.457 0.127 RESID 112 (F): CB 43.323 43.323 42.178 1.145 RESID 112 (F): H 8.120 8.120 8.134 -0.014 RESID 113 (F): N 116.406 116.406 116.738 -0.332 RESID 113 (F): HA 5.739 5.739 5.573 0.166 RESID 113 (F): C 175.349 175.349 173.733 1.616 RESID 113 (F): CA 54.684 54.684 55.067 -0.383 RESID 113 (F): CB 42.825 42.825 42.533 0.291 RESID 113 (F): H 9.832 9.832 8.839 0.993 RESID 114 (I): N 118.683 118.683 120.892 -2.209 RESID 114 (I): HA 4.842 4.842 4.816 0.026 RESID 114 (I): C 178.414 178.414 176.058 2.356 RESID 114 (I): CA 60.265 60.265 59.892 0.372 RESID 114 (I): CB 40.466 40.466 39.289 1.177 RESID 114 (I): H 9.156 9.156 8.929 0.227 RESID 115 (C): N 125.524 125.524 127.850 -2.326 RESID 115 (C): HA 4.808 4.808 4.364 0.444 RESID 115 (C): C 177.658 177.658 176.557 1.101 RESID 115 (C): CA 60.803 60.803 59.075 1.728 RESID 115 (C): CB 28.723 28.723 25.638 3.085 RESID 115 (C): H 9.616 9.616 9.084 0.532 RESID 116 (T): N 115.801 115.801 117.875 -2.074 RESID 116 (T): HA 4.380 4.380 4.150 0.230 RESID 116 (T): C 178.496 178.496 174.734 3.762 RESID 116 (T): CA 60.844 60.844 63.932 -3.088 RESID 116 (T): CB 66.730 66.730 69.269 -2.539 RESID 116 (T): H 8.990 8.990 8.177 0.813 RESID 117 (A): N 122.356 122.356 123.798 -1.442 RESID 117 (A): HA 4.420 4.420 4.605 -0.185 RESID 117 (A): C 176.114 176.114 175.752 0.362 RESID 117 (A): CA 50.668 50.668 50.347 0.321 RESID 117 (A): CB 22.795 22.795 21.377 1.418 RESID 117 (A): H 7.641 7.641 7.374 0.267 RESID 118 (K): N 119.855 119.855 119.178 0.677 RESID 118 (K): HA 3.840 3.840 4.328 -0.488 RESID 118 (K): C 177.211 177.211 176.442 0.769 RESID 118 (K): CA 57.913 57.913 56.294 1.619 RESID 118 (K): CB 32.708 32.708 30.927 1.781 RESID 118 (K): H 8.693 8.693 8.457 0.236 RESID 119 (T): N 119.004 119.004 117.183 1.821 RESID 119 (T): HA 3.730 3.730 3.714 0.016 RESID 119 (T): C 177.928 177.928 174.604 3.324 RESID 119 (T): CA 57.301 57.301 60.359 -3.058 RESID 119 (T): CB 68.717 68.717 67.910 0.807 RESID 119 (T): H 7.373 7.373 8.097 -0.724 RESID 120 (E): N 124.713 124.713 123.707 1.006 RESID 120 (E): HA 4.162 4.162 4.371 -0.209 RESID 120 (E): C 178.190 178.190 177.761 0.429 RESID 120 (E): CA 59.334 59.334 58.320 1.014 RESID 120 (E): CB 29.322 29.322 29.480 -0.158 RESID 120 (E): H 9.139 9.139 7.723 1.416 RESID 121 (W): N 117.782 117.782 115.934 1.848 RESID 121 (W): HA 4.716 4.716 4.547 0.169 RESID 121 (W): C 177.244 177.244 176.217 1.027 RESID 121 (W): CA 59.748 59.748 57.104 2.644 RESID 121 (W): CB 26.947 26.947 28.486 -1.539 RESID 121 (W): H 7.297 7.297 7.917 -0.620 RESID 122 (L): N 119.806 119.806 119.538 0.268 RESID 122 (L): HA 4.315 4.315 4.227 0.088 RESID 122 (L): C 173.304 173.304 176.193 -2.889 RESID 122 (L): CA 54.543 54.543 54.515 0.028 RESID 122 (L): CB 39.075 39.075 40.755 -1.680 RESID 122 (L): H 7.037 7.037 6.898 0.139 RESID 123 (D): N 122.205 122.205 120.738 1.467 RESID 123 (D): HA 5.222 5.222 4.830 0.392 RESID 123 (D): C 179.276 179.276 177.277 1.999 RESID 123 (D): CA 55.889 55.889 55.522 0.367 RESID 123 (D): CB 39.517 39.517 40.755 -1.238 RESID 123 (D): H 7.643 7.643 7.587 0.056 RESID 124 (G): N 111.205 111.205 112.375 -1.170 RESID 124 (G): C 173.148 173.148 174.414 -1.266 RESID 124 (G): CA 45.114 45.114 44.749 0.365 RESID 124 (G): H 9.550 9.550 8.611 0.939 RESID 125 (K): N 115.408 115.408 120.672 -5.264 RESID 125 (K): HA 4.173 4.173 4.514 -0.341 RESID 125 (K): C 176.351 176.351 175.601 0.750 RESID 125 (K): CA 56.341 56.341 55.421 0.920 RESID 125 (K): CB 35.504 35.504 33.627 1.877 RESID 125 (K): H 7.765 7.765 7.671 0.094 RESID 126 (H): N 119.526 119.526 120.435 -0.909 RESID 126 (H): HA 4.863 4.863 4.627 0.236 RESID 126 (H): C 174.784 174.784 176.408 -1.624 RESID 126 (H): CA 54.923 54.923 56.575 -1.651 RESID 126 (H): CB 31.675 31.675 30.440 1.235 RESID 126 (H): H 7.600 7.600 8.447 -0.847 RESID 127 (V): N 125.009 125.009 125.442 -0.433 RESID 127 (V): HA 4.307 4.307 3.736 0.571 RESID 127 (V): C 176.442 176.442 175.277 1.165 RESID 127 (V): CA 63.893 63.893 62.483 1.410 RESID 127 (V): CB 33.553 33.553 32.577 0.977 RESID 127 (V): H 8.523 8.523 8.082 0.441 RESID 128 (V): N 133.065 133.065 125.454 7.611 RESID 128 (V): HA 4.176 4.176 3.599 0.577 RESID 128 (V): C 176.113 176.113 175.628 0.485 RESID 128 (V): CA 63.172 63.172 64.402 -1.230 RESID 128 (V): CB 31.612 31.612 31.750 -0.138 RESID 128 (V): H 9.474 9.474 8.001 1.473 RESID 129 (F): N 117.892 117.892 116.661 1.231 RESID 129 (F): HA 5.308 5.308 4.934 0.374 RESID 129 (F): C 173.725 173.725 174.177 -0.452 RESID 129 (F): CA 55.969 55.969 57.177 -1.208 RESID 129 (F): CB 42.581 42.581 41.276 1.305 RESID 129 (F): H 8.138 8.138 7.956 0.182 RESID 130 (G): N 110.747 110.747 106.531 4.216 RESID 130 (G): C 171.591 171.591 171.824 -0.233 RESID 130 (G): CA 46.505 46.505 43.521 2.984 RESID 130 (G): H 7.356 7.356 7.445 -0.089 RESID 131 (K): N 115.453 115.453 121.232 -5.779 RESID 131 (K): HA 5.246 5.246 5.070 0.176 RESID 131 (K): C 176.109 176.109 175.517 0.592 RESID 131 (K): CA 54.887 54.887 55.241 -0.354 RESID 131 (K): CB 36.077 36.077 36.807 -0.730 RESID 131 (K): H 8.390 8.390 7.913 0.477 RESID 132 (V): N 124.311 124.311 127.920 -3.609 RESID 132 (V): HA 3.955 3.955 3.931 0.024 RESID 132 (V): C 176.489 176.489 176.429 0.060 RESID 132 (V): CA 64.284 64.284 63.513 0.771 RESID 132 (V): CB 32.709 32.709 30.355 2.354 RESID 132 (V): H 9.071 9.071 8.710 0.361 RESID 133 (K): N 131.670 131.670 127.439 4.231 RESID 133 (K): HA 4.483 4.483 4.285 0.198 RESID 133 (K): C 176.283 176.283 176.935 -0.652 RESID 133 (K): CA 56.978 56.978 57.314 -0.336 RESID 133 (K): CB 34.028 34.028 33.083 0.945 RESID 133 (K): H 9.494 9.494 8.181 1.313 RESID 134 (E): N 118.417 118.417 119.751 -1.334 RESID 134 (E): HA 4.639 4.639 4.509 0.130 RESID 134 (E): C 175.925 175.925 176.625 -0.700 RESID 134 (E): CA 55.235 55.235 55.196 0.039 RESID 134 (E): CB 32.909 32.909 32.054 0.855 RESID 134 (E): H 7.571 7.571 7.749 -0.178 RESID 135 (G): N 108.109 108.109 110.904 -2.795 RESID 135 (G): C 178.060 178.060 175.449 2.611 RESID 135 (G): CA 46.195 46.195 45.822 0.373 RESID 135 (G): H 8.695 8.695 8.784 -0.089 RESID 136 (M): N 122.582 122.582 119.093 3.489 RESID 136 (M): HA 4.496 4.496 4.091 0.405 RESID 136 (M): C 178.649 178.649 176.933 1.716 RESID 136 (M): CA 56.829 56.829 57.206 -0.377 RESID 136 (M): CB 30.215 30.215 32.401 -2.186 RESID 136 (M): H 8.854 8.854 8.447 0.407 RESID 137 (N): N 114.457 114.457 116.505 -2.048 RESID 137 (N): HA 4.504 4.504 4.659 -0.155 RESID 137 (N): C 178.441 178.441 177.563 0.878 RESID 137 (N): CA 55.819 55.819 56.473 -0.654 RESID 137 (N): CB 36.016 36.016 37.919 -1.903 RESID 137 (N): H 8.932 8.932 8.575 0.357 RESID 138 (I): N 124.190 124.190 119.101 5.089 RESID 138 (I): HA 3.800 3.800 3.886 -0.086 RESID 138 (I): C 178.595 178.595 177.459 1.136 RESID 138 (I): CA 61.581 61.581 62.623 -1.042 RESID 138 (I): CB 34.468 34.468 36.791 -2.323 RESID 138 (I): H 7.686 7.686 7.634 0.052 RESID 139 (V): N 121.912 121.912 120.991 0.921 RESID 139 (V): HA 3.879 3.879 3.543 0.336 RESID 139 (V): C 179.051 179.051 178.319 0.732 RESID 139 (V): CA 66.206 66.206 67.200 -0.994 RESID 139 (V): CB 31.195 31.195 31.419 -0.224 RESID 139 (V): H 7.286 7.286 7.815 -0.529 RESID 140 (E): N 117.357 117.357 118.684 -1.327 RESID 140 (E): HA 4.095 4.095 4.054 0.041 RESID 140 (E): C 180.486 180.486 178.724 1.762 RESID 140 (E): CA 59.336 59.336 58.966 0.370 RESID 140 (E): CB 30.199 30.199 29.319 0.880 RESID 140 (E): H 8.309 8.309 8.078 0.231 RESID 141 (A): N 121.133 121.133 122.000 -0.867 RESID 141 (A): HA 4.118 4.118 4.052 0.066 RESID 141 (A): C 181.524 181.524 179.209 2.315 RESID 141 (A): CA 54.771 54.771 54.851 -0.080 RESID 141 (A): CB 18.207 18.207 18.664 -0.457 RESID 141 (A): H 7.539 7.539 7.648 -0.109 RESID 142 (M): N 117.513 117.513 115.207 2.306 RESID 142 (M): HA 3.993 3.993 4.505 -0.512 RESID 142 (M): C 178.862 178.862 178.477 0.385 RESID 142 (M): CA 59.678 59.678 58.382 1.296 RESID 142 (M): CB 33.723 33.723 32.410 1.313 RESID 142 (M): H 8.284 8.284 8.111 0.173 RESID 143 (E): N 116.365 116.365 120.585 -4.220 RESID 143 (E): HA 3.772 3.772 4.042 -0.270 RESID 143 (E): C 179.051 179.051 178.624 0.427 RESID 143 (E): CA 59.345 59.345 59.248 0.097 RESID 143 (E): CB 30.470 30.470 29.414 1.056 RESID 143 (E): H 7.853 7.853 8.086 -0.233 RESID 144 (R): N 114.753 114.753 117.283 -2.530 RESID 144 (R): HA 3.978 3.978 4.050 -0.072 RESID 144 (R): C 178.222 178.222 177.499 0.723 RESID 144 (R): CA 57.669 57.669 57.840 -0.171 RESID 144 (R): CB 29.523 29.523 30.031 -0.508 RESID 144 (R): H 7.082 7.082 7.313 -0.231 RESID 145 (F): N 115.388 115.388 116.540 -1.152 RESID 145 (F): HA 4.851 4.851 4.520 0.331 RESID 145 (F): C 176.868 176.868 175.404 1.464 RESID 145 (F): CA 57.717 57.717 58.400 -0.683 RESID 145 (F): CB 38.998 38.998 38.720 0.278 RESID 145 (F): H 7.651 7.651 7.305 0.346 RESID 146 (G): N 104.842 104.842 106.810 -1.968 RESID 146 (G): C 172.946 172.946 173.591 -0.645 RESID 146 (G): CA 44.065 44.065 44.489 -0.424 RESID 146 (G): H 7.551 7.551 7.552 -0.001 RESID 147 (S): N 110.079 110.079 112.955 -2.876 RESID 147 (S): HA 4.813 4.813 4.836 -0.023 RESID 147 (S): C 176.384 176.384 174.697 1.687 RESID 147 (S): CA 58.165 58.165 56.970 1.195 RESID 147 (S): CB 65.804 65.804 66.883 -1.079 RESID 147 (S): H 8.229 8.229 8.057 0.172 RESID 148 (R): N 120.299 120.299 121.045 -0.746 RESID 148 (R): HA 4.221 4.221 4.068 0.153 RESID 148 (R): C 177.709 177.709 177.005 0.704 RESID 148 (R): CA 59.810 59.810 59.109 0.701 RESID 148 (R): CB 29.896 29.896 29.894 0.002 RESID 148 (R): H 8.850 8.850 8.616 0.234 RESID 149 (N): N 111.689 111.689 113.385 -1.696 RESID 149 (N): HA 4.901 4.901 4.630 0.271 RESID 149 (N): C 177.708 177.708 175.783 1.925 RESID 149 (N): CA 52.305 52.305 53.385 -1.079 RESID 149 (N): CB 38.477 38.477 38.125 0.352 RESID 149 (N): H 7.891 7.891 8.058 -0.167 RESID 150 (G): N 110.138 110.138 107.107 3.031 RESID 150 (G): C 174.368 174.368 173.597 0.771 RESID 150 (G): CA 45.257 45.257 44.656 0.601 RESID 150 (G): H 8.087 8.087 7.696 0.391 RESID 151 (K): N 119.859 119.859 123.568 -3.709 RESID 151 (K): HA 4.466 4.466 4.381 0.085 RESID 151 (K): C 179.533 179.533 175.873 3.660 RESID 151 (K): CA 57.088 57.088 56.593 0.495 RESID 151 (K): CB 32.435 32.435 33.544 -1.109 RESID 151 (K): H 7.534 7.534 7.873 -0.339 RESID 152 (T): N 116.442 116.442 119.495 -3.053 RESID 152 (T): HA 5.579 5.579 4.767 0.812 RESID 152 (T): C 176.969 176.969 175.507 1.462 RESID 152 (T): CA 60.097 60.097 61.585 -1.488 RESID 152 (T): CB 71.324 71.324 68.850 2.474 RESID 152 (T): H 8.837 8.837 8.440 0.397 RESID 153 (S): N 117.113 117.113 120.686 -3.573 RESID 153 (S): HA 4.574 4.574 4.346 0.228 RESID 153 (S): C 175.737 175.737 174.770 0.967 RESID 153 (S): CA 58.222 58.222 61.227 -3.005 RESID 153 (S): CB 63.922 63.922 63.461 0.461 RESID 153 (S): H 9.424 9.424 8.797 0.627 RESID 154 (K): N 119.347 119.347 120.748 -1.401 RESID 154 (K): HA 4.594 4.594 4.585 0.009 RESID 154 (K): C 175.436 175.436 175.317 0.119 RESID 154 (K): CA 54.578 54.578 54.013 0.565 RESID 154 (K): CB 38.443 38.443 33.893 4.550 RESID 154 (K): H 7.566 7.566 7.345 0.221 RESID 155 (K): N 121.869 121.869 125.654 -3.785 RESID 155 (K): HA 4.348 4.348 4.295 0.053 RESID 155 (K): C 176.946 176.946 176.227 0.719 RESID 155 (K): CA 56.325 56.325 55.739 0.586 RESID 155 (K): CB 32.136 32.136 31.297 0.839 RESID 155 (K): H 8.820 8.820 8.896 -0.076 RESID 156 (I): N 134.145 134.145 128.924 5.221 RESID 156 (I): HA 5.134 5.134 4.660 0.474 RESID 156 (I): C 177.451 177.451 175.470 1.981 RESID 156 (I): CA 59.538 59.538 60.889 -1.351 RESID 156 (I): CB 37.167 37.167 37.965 -0.798 RESID 156 (I): H 9.609 9.609 7.989 1.620 RESID 157 (T): N 117.447 117.447 119.198 -1.751 RESID 157 (T): HA 5.311 5.311 5.098 0.213 RESID 157 (T): C 174.572 174.572 174.177 0.395 RESID 157 (T): CA 59.679 59.679 59.380 0.299 RESID 157 (T): CB 72.708 72.708 71.501 1.206 RESID 157 (T): H 9.281 9.281 8.741 0.540 RESID 158 (I): N 121.950 121.950 123.984 -2.034 RESID 158 (I): HA 4.293 4.293 4.426 -0.133 RESID 158 (I): C 175.631 175.631 176.721 -1.090 RESID 158 (I): CA 60.992 60.992 61.633 -0.641 RESID 158 (I): CB 36.826 36.826 36.644 0.182 RESID 158 (I): H 8.624 8.624 8.206 0.418 RESID 159 (A): N 132.727 132.727 131.482 1.245 RESID 159 (A): HA 4.179 4.179 4.076 0.103 RESID 159 (A): C 179.489 179.489 176.994 2.495 RESID 159 (A): CA 54.243 54.243 54.478 -0.235 RESID 159 (A): CB 18.804 18.804 19.271 -0.467 RESID 159 (A): H 8.910 8.910 8.511 0.399 RESID 160 (D): N 111.561 111.561 114.296 -2.735 RESID 160 (D): HA 4.937 4.937 4.951 -0.014 RESID 160 (D): C 173.920 173.920 174.471 -0.551 RESID 160 (D): CA 52.873 52.873 53.436 -0.563 RESID 160 (D): CB 43.620 43.620 43.515 0.105 RESID 160 (D): H 8.107 8.107 7.827 0.280 RESID 161 (C): N 116.145 116.145 116.691 -0.546 RESID 161 (C): HA 4.626 4.626 5.551 -0.925 RESID 161 (C): C 173.426 173.426 174.400 -0.974 RESID 161 (C): CA 55.518 55.518 57.125 -1.607 RESID 161 (C): CB 31.463 31.463 32.192 -0.729 RESID 161 (C): H 8.640 8.640 8.711 -0.071 RESID 162 (G): N 104.114 104.114 107.516 -3.402 RESID 162 (G): C 171.116 171.116 173.818 -2.702 RESID 162 (G): CA 45.436 45.436 44.846 0.590 RESID 162 (G): H 6.889 6.889 8.403 -1.514 RESID 163 (Q): N 121.022 121.022 120.430 0.592 RESID 163 (Q): HA 5.150 5.150 4.177 0.973 RESID 163 (Q): C 176.548 176.548 175.043 1.505 RESID 163 (Q): CA 54.794 54.794 55.998 -1.204 RESID 163 (Q): CB 30.765 30.765 29.161 1.604 RESID 163 (Q): H 9.062 9.062 8.255 0.807 RESID 164 (L): N 126.034 126.034 129.544 -3.510 RESID 164 (L): HA 4.641 4.641 4.230 0.411 RESID 164 (L): C 177.108 177.108 176.278 0.830 RESID 164 (L): CA 55.036 55.036 54.441 0.595 RESID 164 (L): CB 43.560 43.560 40.932 2.628 RESID 164 (L): H 8.639 8.639 8.702 -0.063 N HA C CA CB H RESID 3 (N): 4.774 0.205 ----- -0.635 -1.043 0.684 RESID 4 (P): ----- 0.360 0.190 0.306 0.256 ----- RESID 5 (T): -2.129 0.771 2.074 -1.105 0.537 0.831 RESID 6 (V): -3.093 1.204 0.577 -2.853 2.699 0.341 RESID 7 (F): -5.911 0.764 0.167 -0.507 0.496 0.490 RESID 8 (F): -6.621 0.369 2.329 -1.859 -0.962 0.922 RESID 9 (D): 2.168 0.466 1.340 1.115 -1.908 0.552 RESID 10 (I): 0.251 0.959 2.501 -1.203 0.668 0.765 RESID 11 (A): 2.029 0.143 0.576 0.642 -0.117 0.790 RESID 12 (V): -3.867 0.575 1.561 -1.244 1.811 0.577 RESID 13 (D): 2.856 0.080 0.569 0.215 0.325 0.852 RESID 14 (G): -2.824 ----- 0.162 0.325 ----- 0.184 RESID 15 (E): 0.212 0.155 ----- -0.493 1.085 0.238 RESID 16 (P): ----- -0.075 0.969 1.493 0.441 ----- RESID 17 (L): 0.083 0.254 0.257 0.007 1.004 0.743 RESID 18 (G): -2.861 ----- -0.543 -0.178 ----- -0.426 RESID 19 (R): 1.152 1.035 0.676 -0.079 1.806 -0.072 RESID 20 (V): 1.005 0.373 0.657 -1.001 0.432 1.115 RESID 21 (S): -0.272 0.334 0.989 -0.935 0.975 0.560 RESID 22 (F): -3.261 0.125 0.400 -0.462 0.209 0.765 RESID 23 (E): 2.079 0.006 0.315 0.212 -0.195 0.177 RESID 24 (L): -4.842 0.008 1.028 -2.527 0.745 -0.525 RESID 25 (F): 0.780 0.335 1.864 -2.536 -0.624 -0.403 RESID 26 (A): 3.519 -0.360 -0.569 -0.291 0.232 0.778 RESID 27 (D): -1.245 -0.302 1.026 -0.585 -1.613 0.527 RESID 28 (K): -0.164 0.115 0.546 -1.172 0.768 -0.035 RESID 29 (V): -0.855 -0.253 ----- -0.220 0.475 0.148 RESID 30 (P): ----- 0.087 3.195 0.456 -0.258 ----- RESID 31 (K): 4.803 -0.026 3.896 0.813 0.231 2.721 RESID 32 (T): 9.425 -0.317 2.619 1.608 -0.135 2.556 RESID 33 (A): 1.641 -0.172 -0.077 0.701 0.149 1.133 RESID 34 (E): -1.561 0.555 -0.217 -0.771 -1.308 0.085 RESID 35 (N): -2.791 -0.191 -1.773 0.769 1.383 -0.672 RESID 36 (F): -2.511 0.109 2.272 0.615 0.869 -0.520 RESID 37 (R): 0.130 -0.385 0.965 0.876 -0.318 0.669 RESID 38 (A): -1.919 -0.202 3.845 0.084 -0.316 0.890 RESID 39 (L): 2.280 -0.397 1.839 -0.431 -0.224 0.296 RESID 40 (S): 4.472 0.118 -1.206 1.459 -0.058 -0.218 RESID 41 (T): -3.912 0.225 2.754 -1.296 0.408 0.134 RESID 42 (G): -1.301 ----- 3.198 -0.195 ----- -0.320 RESID 43 (E): -0.930 0.018 0.239 1.531 ----- 0.124 RESID 44 (K): 1.154 0.023 0.993 -0.402 -1.740 1.608 RESID 45 (G): -1.604 ----- -0.625 -0.638 ----- 0.269 RESID 46 (F): -6.417 0.079 -2.006 -3.202 -0.819 -0.948 RESID 47 (G): -4.417 ----- -2.602 -0.115 ----- -0.139 RESID 48 (Y): -7.014 -0.094 4.295 -1.589 1.598 -1.236 RESID 49 (K): 2.123 -1.092 0.883 6.529 -3.254 0.593 RESID 50 (G): 2.385 ----- 1.498 -0.164 ----- 1.135 RESID 51 (S): 1.126 0.272 -1.915 0.314 0.688 0.494 RESID 52 (C): -7.283 0.680 3.495 -0.665 1.907 1.662 RESID 53 (F): 4.033 0.204 -0.074 -0.112 -1.593 -0.076 RESID 54 (H): 5.369 -0.098 2.263 1.224 -0.811 -0.662 RESID 55 (R): 1.392 -0.005 0.436 0.331 2.700 0.090 RESID 56 (I): -0.031 -0.029 0.634 1.047 -0.281 0.345 RESID 57 (I): 1.600 0.080 ----- 0.147 -0.769 -0.002 RESID 58 (P): ----- 0.008 1.017 -0.366 0.317 ----- RESID 59 (G): 2.309 ----- -0.463 -0.465 ----- 1.074 RESID 60 (F): 0.779 0.223 1.296 -1.037 -2.106 -0.163 RESID 61 (M): -4.818 0.335 2.062 -0.417 -1.546 -0.233 RESID 62 (C): -4.814 -0.087 0.787 0.371 0.282 -0.217 RESID 63 (Q): -0.400 0.176 0.443 0.199 -1.492 0.944 RESID 64 (G): -0.123 ----- 1.916 0.608 ----- -1.270 RESID 65 (G): -0.268 ----- 2.151 1.268 ----- 1.931 RESID 66 (D): 2.732 -0.212 2.454 -2.108 -0.684 2.498 RESID 67 (F): -9.462 0.047 0.630 -2.834 -2.755 -1.276 RESID 68 (T): -7.590 0.430 1.876 -0.236 -0.135 -0.718 RESID 69 (R): -1.630 0.586 ----- -1.578 4.017 -0.317 RESID 70 (H): -5.107 -0.273 0.267 2.093 0.540 -1.393 RESID 71 (N): -8.186 -0.039 1.589 -0.879 0.306 -0.365 RESID 72 (G): -1.757 ----- 2.400 -1.123 ----- 0.782 RESID 73 (T): -4.210 0.118 2.847 -0.351 -0.077 0.485 RESID 74 (G): 2.847 ----- 1.705 -0.812 ----- 0.624 RESID 75 (G): 2.671 ----- -1.114 -1.321 ----- 0.325 RESID 76 (K): -3.547 -0.134 -3.091 0.130 1.077 -0.766 RESID 77 (S): -0.025 0.470 0.346 -0.200 4.231 -0.343 RESID 78 (I): -4.290 0.348 1.633 0.654 -0.576 0.026 RESID 79 (Y): 1.660 0.292 0.437 -1.789 1.424 0.272 RESID 80 (G): -1.034 ----- ----- 0.620 ----- -0.145 RESID 81 (E): -3.133 -0.121 0.515 1.923 -0.285 0.231 RESID 82 (K): -1.924 0.781 1.441 -1.487 0.730 0.093 RESID 83 (F): 2.791 0.084 1.728 -0.208 0.191 0.242 RESID 84 (E): 1.247 -0.284 2.210 1.797 -1.589 1.036 RESID 85 (D): -0.924 -0.198 0.696 0.024 -0.340 0.279 RESID 86 (E): 7.334 -0.209 1.959 1.956 1.091 0.425 RESID 87 (N): -5.804 -0.345 -1.189 0.300 0.451 -0.790 RESID 88 (F): -2.171 1.107 3.478 -1.149 -0.534 0.044 RESID 89 (I): 0.102 -0.182 2.247 1.052 0.622 0.516 RESID 90 (L): -1.051 0.254 1.797 -0.261 -0.517 -0.266 RESID 91 (K): 0.792 0.386 1.975 0.204 -0.030 0.313 RESID 92 (H): 3.434 -0.298 4.477 0.583 -1.879 1.707 RESID 93 (T): -3.670 -0.419 3.065 2.630 0.224 -0.176 RESID 94 (G): -0.871 ----- 6.420 ----- ----- 0.173 RESID 95 (P): ----- -0.618 ----- 0.229 -0.766 ----- RESID 96 (G): 0.469 ----- -0.789 -0.500 ----- 0.941 RESID 97 (I): -0.459 0.079 -0.534 -0.769 2.165 -1.084 RESID 98 (L): -2.101 0.074 0.754 -0.115 0.739 -0.133 RESID 99 (S): -1.574 0.578 3.060 -1.953 0.234 -0.141 RESID 100 (M): -1.779 0.587 3.499 -2.001 ----- 0.159 RESID 101 (A): 2.141 -0.399 -0.048 -0.738 -0.823 -0.239 RESID 102 (N): -4.828 -0.270 0.038 1.473 -0.212 0.015 RESID 103 (A): -0.819 0.426 1.408 -2.951 0.082 0.110 RESID 104 (G): 3.123 ----- ----- -0.548 ----- 0.325 RESID 105 (P): ----- -0.191 0.049 0.993 -0.069 ----- RESID 106 (N): 1.417 -0.432 0.567 -0.575 -0.863 -0.128 RESID 107 (T): -0.944 0.106 0.901 -1.737 -0.292 2.607 RESID 108 (N): -0.452 -0.149 -0.202 1.940 0.546 0.147 RESID 109 (G): 0.991 ----- -0.987 0.498 ----- 0.728 RESID 110 (S): 2.042 -0.395 3.227 1.413 0.596 1.418 RESID 111 (Q): 4.443 0.154 4.078 0.626 2.674 -0.199 RESID 112 (F): 3.701 0.428 -0.652 0.127 1.145 -0.014 RESID 113 (F): -0.332 0.166 1.616 -0.383 0.291 0.993 RESID 114 (I): -2.209 0.026 2.356 0.372 1.177 0.227 RESID 115 (C): -2.326 0.444 1.101 1.728 3.085 0.532 RESID 116 (T): -2.074 0.230 3.762 -3.088 -2.539 0.813 RESID 117 (A): -1.442 -0.185 0.362 0.321 1.418 0.267 RESID 118 (K): 0.677 -0.488 0.769 1.619 1.781 0.236 RESID 119 (T): 1.821 0.016 3.324 -3.058 0.807 -0.724 RESID 120 (E): 1.006 -0.209 0.429 1.014 -0.158 1.416 RESID 121 (W): 1.848 0.169 1.027 2.644 -1.539 -0.620 RESID 122 (L): 0.268 0.088 -2.889 0.028 -1.680 0.139 RESID 123 (D): 1.467 0.392 1.999 0.367 -1.238 0.056 RESID 124 (G): -1.170 ----- -1.266 0.365 ----- 0.939 RESID 125 (K): -5.264 -0.341 0.750 0.920 1.877 0.094 RESID 126 (H): -0.909 0.236 -1.624 -1.651 1.235 -0.847 RESID 127 (V): -0.433 0.571 1.165 1.410 0.977 0.441 RESID 128 (V): 7.611 0.577 0.485 -1.230 -0.138 1.473 RESID 129 (F): 1.231 0.374 -0.452 -1.208 1.305 0.182 RESID 130 (G): 4.216 ----- -0.233 2.984 ----- -0.089 RESID 131 (K): -5.779 0.176 0.592 -0.354 -0.730 0.477 RESID 132 (V): -3.609 0.024 0.060 0.771 2.354 0.361 RESID 133 (K): 4.231 0.198 -0.652 -0.336 0.945 1.313 RESID 134 (E): -1.334 0.130 -0.700 0.039 0.855 -0.178 RESID 135 (G): -2.795 ----- 2.611 0.373 ----- -0.089 RESID 136 (M): 3.489 0.405 1.716 -0.377 -2.186 0.407 RESID 137 (N): -2.048 -0.155 0.878 -0.654 -1.903 0.357 RESID 138 (I): 5.089 -0.086 1.136 -1.042 -2.323 0.052 RESID 139 (V): 0.921 0.336 0.732 -0.994 -0.224 -0.529 RESID 140 (E): -1.327 0.041 1.762 0.370 0.880 0.231 RESID 141 (A): -0.867 0.066 2.315 -0.080 -0.457 -0.109 RESID 142 (M): 2.306 -0.512 0.385 1.296 1.313 0.173 RESID 143 (E): -4.220 -0.270 0.427 0.097 1.056 -0.233 RESID 144 (R): -2.530 -0.072 0.723 -0.171 -0.508 -0.231 RESID 145 (F): -1.152 0.331 1.464 -0.683 0.278 0.346 RESID 146 (G): -1.968 ----- -0.645 -0.424 ----- -0.001 RESID 147 (S): -2.876 -0.023 1.687 1.195 -1.079 0.172 RESID 148 (R): -0.746 0.153 0.704 0.701 0.002 0.234 RESID 149 (N): -1.696 0.271 1.925 -1.079 0.352 -0.167 RESID 150 (G): 3.031 ----- 0.771 0.601 ----- 0.391 RESID 151 (K): -3.709 0.085 3.660 0.495 -1.109 -0.339 RESID 152 (T): -3.053 0.812 1.462 -1.488 2.474 0.397 RESID 153 (S): -3.573 0.228 0.967 -3.005 0.461 0.627 RESID 154 (K): -1.401 0.009 0.119 0.565 4.550 0.221 RESID 155 (K): -3.785 0.053 0.719 0.586 0.839 -0.076 RESID 156 (I): 5.221 0.474 1.981 -1.351 -0.798 1.620 RESID 157 (T): -1.751 0.213 0.395 0.299 1.206 0.540 RESID 158 (I): -2.034 -0.133 -1.090 -0.641 0.182 0.418 RESID 159 (A): 1.245 0.103 2.495 -0.235 -0.467 0.399 RESID 160 (D): -2.735 -0.014 -0.551 -0.563 0.105 0.280 RESID 161 (C): -0.546 -0.925 -0.974 -1.607 -0.729 -0.071 RESID 162 (G): -3.402 ----- -2.702 0.590 ----- -1.514 RESID 163 (Q): 0.592 0.973 1.505 -1.204 1.604 0.807 RESID 164 (L): -3.510 0.411 0.830 0.595 2.628 -0.063 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 157 Average Difference: 0.645 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 183 Average Difference: -0.102 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 1.831 ppm Count: 155 Average Difference: -1.002 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 162 Average Difference: 0.122 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 138 Average Difference: -0.223 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.773 ppm Count: 157 Average Difference: -0.271 +/- 0.726 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.508 -10.247 RESID 2 (V): HA 4.126 4.126 4.347 -0.221 RESID 2 (V): C 176.404 176.404 175.025 1.379 RESID 2 (V): CA 61.417 61.417 63.359 -1.942 RESID 2 (V): CB 33.763 33.763 32.684 1.079 RESID 2 (V): H 8.447 8.447 8.367 0.080 RESID 3 (N): N 126.056 126.056 121.307 4.749 RESID 3 (N): HA 5.205 5.205 4.962 0.243 RESID 3 (N): CA 50.987 50.987 51.638 -0.651 RESID 3 (N): CB 38.031 38.031 38.767 -0.736 RESID 3 (N): H 8.666 8.666 8.127 0.539 RESID 4 (P): HA 4.818 4.818 4.415 0.403 RESID 4 (P): C 176.242 176.242 176.341 -0.099 RESID 4 (P): CA 62.832 62.832 63.004 -0.172 RESID 4 (P): CB 33.162 33.162 32.030 1.132 RESID 5 (T): N 115.265 115.265 121.347 -6.082 RESID 5 (T): HA 5.759 5.759 4.935 0.824 RESID 5 (T): C 176.483 176.483 174.107 2.376 RESID 5 (T): CA 60.867 60.867 62.437 -1.570 RESID 5 (T): CB 71.050 71.050 69.617 1.433 RESID 5 (T): H 8.787 8.787 7.979 0.808 RESID 6 (V): N 120.640 120.640 121.536 -0.896 RESID 6 (V): HA 5.379 5.379 4.550 0.829 RESID 6 (V): C 174.710 174.710 173.800 0.910 RESID 6 (V): CA 58.881 58.881 60.199 -1.318 RESID 6 (V): CB 36.180 36.180 33.506 2.674 RESID 6 (V): H 8.805 8.805 8.246 0.559 RESID 7 (F): N 119.359 119.359 127.525 -8.166 RESID 7 (F): HA 5.948 5.948 4.627 1.321 RESID 7 (F): C 173.634 173.634 173.327 0.307 RESID 7 (F): CA 55.925 55.925 56.368 -0.443 RESID 7 (F): CB 43.166 43.166 41.737 1.429 RESID 7 (F): H 8.995 8.995 8.418 0.577 RESID 8 (F): N 117.097 117.097 124.229 -7.132 RESID 8 (F): HA 5.367 5.367 5.167 0.200 RESID 8 (F): C 176.000 176.000 174.183 1.817 RESID 8 (F): CA 53.460 53.460 55.154 -1.694 RESID 8 (F): CB 42.791 42.791 43.450 -0.659 RESID 8 (F): H 9.571 9.571 8.349 1.222 RESID 9 (D): N 124.287 124.287 122.121 2.166 RESID 9 (D): HA 5.585 5.585 5.060 0.525 RESID 9 (D): C 176.286 176.286 174.788 1.498 RESID 9 (D): CA 54.831 54.831 53.746 1.085 RESID 9 (D): CB 41.366 41.366 43.440 -2.074 RESID 9 (D): H 9.301 9.301 8.698 0.603 RESID 10 (I): N 124.286 124.286 123.642 0.644 RESID 10 (I): HA 5.213 5.213 4.334 0.879 RESID 10 (I): C 177.031 177.031 174.592 2.439 RESID 10 (I): CA 58.233 58.233 59.268 -1.035 RESID 10 (I): CB 37.769 37.769 37.320 0.449 RESID 10 (I): H 9.059 9.059 8.305 0.754 RESID 11 (A): N 132.503 132.503 129.607 2.896 RESID 11 (A): HA 5.216 5.216 5.158 0.058 RESID 11 (A): C 175.928 175.928 175.336 0.592 RESID 11 (A): CA 50.948 50.948 50.641 0.307 RESID 11 (A): CB 22.804 22.804 22.602 0.202 RESID 11 (A): H 9.642 9.642 8.576 1.066 RESID 12 (V): N 118.551 118.551 117.486 1.065 RESID 12 (V): HA 4.578 4.578 4.389 0.189 RESID 12 (V): C 177.347 177.347 175.679 1.668 RESID 12 (V): CA 60.457 60.457 60.604 -0.147 RESID 12 (V): CB 33.301 33.301 31.751 1.550 RESID 12 (V): H 8.984 8.984 8.437 0.547 RESID 13 (D): N 131.009 131.009 126.109 4.900 RESID 13 (D): HA 4.359 4.359 4.297 0.062 RESID 13 (D): C 176.795 176.795 176.204 0.591 RESID 13 (D): CA 55.880 55.880 55.782 0.098 RESID 13 (D): CB 39.999 39.999 39.222 0.777 RESID 13 (D): H 9.868 9.868 9.000 0.868 RESID 14 (G): N 101.848 101.848 102.836 -0.988 RESID 14 (G): C 174.700 174.700 174.313 0.387 RESID 14 (G): CA 45.303 45.303 45.145 0.158 RESID 14 (G): H 8.578 8.578 7.970 0.608 RESID 15 (E): N 123.331 123.331 122.022 1.309 RESID 15 (E): HA 4.891 4.891 4.674 0.217 RESID 15 (E): CA 52.932 52.932 52.939 -0.007 RESID 15 (E): CB 30.468 30.468 29.549 0.919 RESID 15 (E): H 8.086 8.086 7.663 0.423 RESID 16 (P): HA 4.240 4.240 4.296 -0.056 RESID 16 (P): C 177.072 177.072 176.078 0.994 RESID 16 (P): CA 64.838 64.838 63.625 1.213 RESID 16 (P): CB 32.368 32.368 31.414 0.954 RESID 17 (L): N 126.051 126.051 125.668 0.383 RESID 17 (L): HA 4.739 4.739 4.440 0.299 RESID 17 (L): C 176.975 176.975 176.546 0.429 RESID 17 (L): CA 55.511 55.511 55.371 0.140 RESID 17 (L): CB 44.257 44.257 43.263 0.994 RESID 17 (L): H 9.237 9.237 8.255 0.982 RESID 18 (G): N 102.496 102.496 105.018 -2.522 RESID 18 (G): C 170.997 170.997 171.356 -0.359 RESID 18 (G): CA 44.713 44.713 44.696 0.017 RESID 18 (G): H 7.303 7.303 7.688 -0.385 RESID 19 (R): N 121.330 121.330 119.029 2.301 RESID 19 (R): HA 5.665 5.665 4.626 1.039 RESID 19 (R): C 176.011 176.011 174.467 1.544 RESID 19 (R): CA 55.106 55.106 54.857 0.249 RESID 19 (R): CB 33.587 33.587 32.844 0.743 RESID 19 (R): H 8.348 8.348 8.271 0.077 RESID 20 (V): N 126.859 126.859 123.359 3.500 RESID 20 (V): HA 4.650 4.650 4.695 -0.045 RESID 20 (V): C 174.836 174.836 174.220 0.616 RESID 20 (V): CA 59.966 59.966 61.259 -1.293 RESID 20 (V): CB 35.034 35.034 34.874 0.160 RESID 20 (V): H 9.400 9.400 8.320 1.080 RESID 21 (S): N 120.319 120.319 120.850 -0.531 RESID 21 (S): HA 5.565 5.565 5.278 0.287 RESID 21 (S): C 174.694 174.694 173.431 1.263 RESID 21 (S): CA 55.462 55.462 55.737 -0.275 RESID 21 (S): CB 66.546 66.546 65.222 1.323 RESID 21 (S): H 8.791 8.791 8.082 0.709 RESID 22 (F): N 119.239 119.239 124.188 -4.949 RESID 22 (F): HA 5.279 5.279 5.118 0.161 RESID 22 (F): C 176.190 176.190 175.095 1.095 RESID 22 (F): CA 55.882 55.882 56.313 -0.431 RESID 22 (F): CB 42.673 42.673 42.772 -0.099 RESID 22 (F): H 9.553 9.553 9.162 0.391 RESID 23 (E): N 123.308 123.308 121.016 2.292 RESID 23 (E): HA 4.797 4.797 4.558 0.239 RESID 23 (E): C 175.673 175.673 175.114 0.559 RESID 23 (E): CA 55.119 55.119 54.799 0.320 RESID 23 (E): CB 32.058 32.058 31.462 0.596 RESID 23 (E): H 8.791 8.791 8.668 0.123 RESID 24 (L): N 122.539 122.539 126.887 -4.348 RESID 24 (L): HA 4.749 4.749 4.731 0.018 RESID 24 (L): C 178.229 178.229 177.100 1.129 RESID 24 (L): CA 51.899 51.899 54.102 -2.203 RESID 24 (L): CB 43.248 43.248 42.610 0.638 RESID 24 (L): H 8.198 8.198 8.386 -0.188 RESID 25 (F): N 124.715 124.715 123.307 1.408 RESID 25 (F): HA 5.171 5.171 4.883 0.288 RESID 25 (F): C 177.485 177.485 175.713 1.772 RESID 25 (F): CA 54.699 54.699 57.078 -2.379 RESID 25 (F): CB 36.100 36.100 36.743 -0.643 RESID 25 (F): H 8.864 8.864 9.124 -0.260 RESID 26 (A): N 128.663 128.663 126.019 2.644 RESID 26 (A): HA 3.838 3.838 4.172 -0.334 RESID 26 (A): C 177.291 177.291 177.961 -0.670 RESID 26 (A): CA 54.316 54.316 54.486 -0.169 RESID 26 (A): CB 19.002 19.002 18.644 0.358 RESID 26 (A): H 8.480 8.480 7.852 0.628 RESID 27 (D): N 114.191 114.191 116.449 -2.258 RESID 27 (D): HA 4.197 4.197 4.499 -0.302 RESID 27 (D): C 177.976 177.976 177.110 0.866 RESID 27 (D): CA 55.410 55.410 55.565 -0.155 RESID 27 (D): CB 38.821 38.821 40.452 -1.631 RESID 27 (D): H 9.145 9.145 8.521 0.624 RESID 28 (K): N 118.107 118.107 118.628 -0.521 RESID 28 (K): HA 4.599 4.599 4.491 0.108 RESID 28 (K): C 177.840 177.840 177.035 0.805 RESID 28 (K): CA 56.262 56.262 57.338 -1.076 RESID 28 (K): CB 36.006 36.006 35.149 0.857 RESID 28 (K): H 7.569 7.569 7.642 -0.073 RESID 29 (V): N 114.551 114.551 113.379 1.172 RESID 29 (V): HA 4.487 4.487 4.778 -0.291 RESID 29 (V): CA 58.309 58.309 58.958 -0.649 RESID 29 (V): CB 32.078 32.078 32.770 -0.692 RESID 29 (V): H 8.364 8.364 8.169 0.195 RESID 30 (P): HA 4.450 4.450 4.387 0.063 RESID 30 (P): C 181.892 181.892 178.340 3.552 RESID 30 (P): CA 66.227 66.227 65.883 0.344 RESID 30 (P): CB 31.547 31.547 31.956 -0.409 RESID 31 (K): N 123.785 123.785 119.322 4.463 RESID 31 (K): HA 4.105 4.105 4.128 -0.023 RESID 31 (K): C 182.749 182.749 178.938 3.811 RESID 31 (K): CA 61.057 61.057 59.824 1.233 RESID 31 (K): CB 32.468 32.468 32.430 0.038 RESID 31 (K): H 10.684 10.684 8.211 2.473 RESID 32 (T): N 124.002 124.002 115.685 8.317 RESID 32 (T): HA 4.034 4.034 4.203 -0.169 RESID 32 (T): C 178.673 178.673 176.060 2.613 RESID 32 (T): CA 67.526 67.526 66.323 1.202 RESID 32 (T): CB 68.705 68.705 68.893 -0.188 RESID 32 (T): H 10.320 10.320 8.226 2.094 RESID 33 (A): N 125.616 125.616 123.607 2.009 RESID 33 (A): HA 4.092 4.092 4.314 -0.222 RESID 33 (A): C 179.174 179.174 178.968 0.206 RESID 33 (A): CA 55.972 55.972 55.188 0.784 RESID 33 (A): CB 18.414 18.414 18.194 0.220 RESID 33 (A): H 9.311 9.311 7.897 1.414 RESID 34 (E): N 117.376 117.376 118.939 -1.563 RESID 34 (E): HA 4.556 4.556 3.930 0.626 RESID 34 (E): C 178.418 178.418 178.554 -0.136 RESID 34 (E): CA 58.238 58.238 59.513 -1.275 RESID 34 (E): CB 28.181 28.181 29.596 -1.415 RESID 34 (E): H 8.069 8.069 8.127 -0.058 RESID 35 (N): N 115.722 115.722 118.463 -2.741 RESID 35 (N): HA 4.108 4.108 4.211 -0.103 RESID 35 (N): C 175.568 175.568 177.131 -1.563 RESID 35 (N): CA 56.768 56.768 55.905 0.863 RESID 35 (N): CB 39.644 39.644 38.015 1.629 RESID 35 (N): H 7.193 7.193 7.709 -0.516 RESID 36 (F): N 117.929 117.929 120.725 -2.796 RESID 36 (F): HA 4.158 4.158 4.106 0.052 RESID 36 (F): C 179.707 179.707 177.687 2.020 RESID 36 (F): CA 61.589 61.589 61.353 0.236 RESID 36 (F): CB 39.948 39.948 39.099 0.849 RESID 36 (F): H 7.065 7.065 7.350 -0.285 RESID 37 (R): N 121.048 121.048 120.664 0.384 RESID 37 (R): HA 3.685 3.685 4.068 -0.383 RESID 37 (R): C 179.000 179.000 178.208 0.792 RESID 37 (R): CA 60.515 60.515 59.611 0.904 RESID 37 (R): CB 29.880 29.880 30.278 -0.398 RESID 37 (R): H 8.975 8.975 8.097 0.878 RESID 38 (A): N 119.232 119.232 121.742 -2.510 RESID 38 (A): HA 4.126 4.126 4.111 0.015 RESID 38 (A): C 183.365 183.365 179.982 3.383 RESID 38 (A): CA 54.477 54.477 54.696 -0.219 RESID 38 (A): CB 18.405 18.405 18.342 0.063 RESID 38 (A): H 8.741 8.741 7.895 0.846 RESID 39 (L): N 120.723 120.723 118.384 2.339 RESID 39 (L): HA 3.800 3.800 3.968 -0.168 RESID 39 (L): C 180.481 180.481 179.246 1.235 RESID 39 (L): CA 57.268 57.268 58.109 -0.841 RESID 39 (L): CB 41.218 41.218 41.740 -0.522 RESID 39 (L): H 8.212 8.212 8.136 0.076 RESID 40 (S): N 119.210 119.210 114.072 5.138 RESID 40 (S): HA 4.341 4.341 4.354 -0.013 RESID 40 (S): C 175.380 175.380 176.418 -1.038 RESID 40 (S): CA 62.924 62.924 61.315 1.609 RESID 40 (S): CB 62.992 62.992 63.426 -0.434 RESID 40 (S): H 7.938 7.938 7.808 0.130 RESID 41 (T): N 108.556 108.556 113.293 -4.737 RESID 41 (T): HA 4.508 4.508 4.300 0.208 RESID 41 (T): C 179.088 179.088 176.079 3.009 RESID 41 (T): CA 62.492 62.492 63.294 -0.802 RESID 41 (T): CB 69.663 69.663 69.321 0.342 RESID 41 (T): H 8.017 8.017 8.049 -0.032 RESID 42 (G): N 108.433 108.433 109.923 -1.490 RESID 42 (G): C 178.676 178.676 176.135 2.541 RESID 42 (G): CA 45.840 45.840 45.311 0.529 RESID 42 (G): H 7.621 7.621 7.813 -0.192 RESID 43 (E): N 118.777 118.777 120.589 -1.812 RESID 43 (E): HA 4.171 4.171 4.080 0.091 RESID 43 (E): C 177.458 177.458 177.452 0.006 RESID 43 (E): CA 58.580 58.580 58.071 0.509 RESID 43 (E): H 8.049 8.049 8.200 -0.151 RESID 44 (K): N 118.526 118.526 116.101 2.425 RESID 44 (K): HA 4.342 4.342 4.347 -0.005 RESID 44 (K): C 177.590 177.590 176.148 1.442 RESID 44 (K): CA 54.405 54.405 54.141 0.264 RESID 44 (K): CB 30.488 30.488 31.964 -1.476 RESID 44 (K): H 9.123 9.123 7.282 1.841 RESID 45 (G): N 105.553 105.553 107.630 -2.077 RESID 45 (G): C 173.518 173.518 174.908 -1.390 RESID 45 (G): CA 44.612 44.612 45.917 -1.305 RESID 45 (G): H 7.970 7.970 7.527 0.443 RESID 46 (F): N 113.753 113.753 120.019 -6.266 RESID 46 (F): HA 4.678 4.678 4.242 0.436 RESID 46 (F): C 173.684 173.684 176.572 -2.888 RESID 46 (F): CA 54.077 54.077 56.976 -2.899 RESID 46 (F): CB 39.658 39.658 38.645 1.013 RESID 46 (F): H 6.469 6.469 7.427 -0.958 RESID 47 (G): N 104.722 104.722 107.297 -2.575 RESID 47 (G): C 172.446 172.446 174.555 -2.109 RESID 47 (G): CA 45.601 45.601 45.494 0.107 RESID 47 (G): H 7.756 7.756 7.907 -0.151 RESID 48 (Y): N 113.796 113.796 120.730 -6.934 RESID 48 (Y): HA 4.270 4.270 4.231 0.039 RESID 48 (Y): C 178.924 178.924 175.559 3.365 RESID 48 (Y): CA 57.365 57.365 58.513 -1.148 RESID 48 (Y): CB 38.832 38.832 36.870 1.962 RESID 48 (Y): H 6.948 6.948 8.047 -1.099 RESID 49 (K): N 124.858 124.858 125.148 -0.290 RESID 49 (K): HA 3.655 3.655 4.455 -0.800 RESID 49 (K): C 178.388 178.388 176.992 1.396 RESID 49 (K): CA 61.018 61.018 55.343 5.675 RESID 49 (K): CB 31.484 31.484 34.088 -2.604 RESID 49 (K): H 8.493 8.493 7.927 0.566 RESID 50 (G): N 117.833 117.833 115.084 2.749 RESID 50 (G): C 175.259 175.259 174.510 0.749 RESID 50 (G): CA 45.495 45.495 45.025 0.470 RESID 50 (G): H 9.509 9.509 8.249 1.260 RESID 51 (S): N 116.413 116.413 116.403 0.010 RESID 51 (S): HA 4.516 4.516 4.522 -0.007 RESID 51 (S): C 172.808 172.808 175.225 -2.417 RESID 51 (S): CA 59.043 59.043 58.456 0.587 RESID 51 (S): CB 63.781 63.781 63.976 -0.195 RESID 51 (S): H 8.436 8.436 8.031 0.405 RESID 52 (C): N 115.156 115.156 126.651 -11.495 RESID 52 (C): HA 5.932 5.932 5.264 0.668 RESID 52 (C): C 177.437 177.437 174.511 2.926 RESID 52 (C): CA 55.998 55.998 55.510 0.488 RESID 52 (C): CB 31.953 31.953 27.762 4.191 RESID 52 (C): H 9.875 9.875 8.207 1.668 RESID 53 (F): N 123.068 123.068 125.496 -2.428 RESID 53 (F): HA 4.899 4.899 4.398 0.501 RESID 53 (F): C 175.886 175.886 175.701 0.185 RESID 53 (F): CA 58.389 58.389 58.497 -0.108 RESID 53 (F): CB 39.535 39.535 36.998 2.537 RESID 53 (F): H 8.732 8.732 9.008 -0.276 RESID 54 (H): N 120.227 120.227 118.270 1.957 RESID 54 (H): HA 4.763 4.763 4.720 0.043 RESID 54 (H): C 176.409 176.409 174.745 1.664 RESID 54 (H): CA 57.323 57.323 55.529 1.794 RESID 54 (H): CB 31.542 31.542 30.917 0.625 RESID 54 (H): H 7.696 7.696 7.696 -0.000 RESID 55 (R): N 123.202 123.202 121.025 2.177 RESID 55 (R): HA 5.118 5.118 5.384 -0.266 RESID 55 (R): C 174.511 174.511 173.599 0.912 RESID 55 (R): CA 54.913 54.913 55.037 -0.124 RESID 55 (R): CB 33.805 33.805 31.949 1.856 RESID 55 (R): H 7.089 7.089 7.234 -0.145 RESID 56 (I): N 126.621 126.621 126.512 0.109 RESID 56 (I): HA 4.659 4.659 4.835 -0.176 RESID 56 (I): C 174.633 174.633 174.050 0.583 RESID 56 (I): CA 61.585 61.585 60.420 1.165 RESID 56 (I): CB 41.452 41.452 41.847 -0.395 RESID 56 (I): H 9.201 9.201 8.837 0.364 RESID 57 (I): N 127.965 127.965 125.041 2.924 RESID 57 (I): HA 5.248 5.248 5.146 0.102 RESID 57 (I): CA 57.685 57.685 57.563 0.122 RESID 57 (I): CB 40.236 40.236 41.486 -1.250 RESID 57 (I): H 8.753 8.753 8.999 -0.246 RESID 58 (P): HA 4.382 4.382 4.446 -0.064 RESID 58 (P): C 178.669 178.669 178.297 0.372 RESID 58 (P): CA 63.086 63.086 63.837 -0.751 RESID 58 (P): CB 31.996 31.996 32.175 -0.179 RESID 59 (G): N 114.176 114.176 108.585 5.591 RESID 59 (G): C 173.281 173.281 173.854 -0.573 RESID 59 (G): CA 45.259 45.259 46.480 -1.221 RESID 59 (G): H 9.752 9.752 8.405 1.347 RESID 60 (F): N 119.241 119.241 118.814 0.427 RESID 60 (F): HA 5.153 5.153 4.828 0.325 RESID 60 (F): C 174.401 174.401 173.253 1.148 RESID 60 (F): CA 56.867 56.867 57.783 -0.916 RESID 60 (F): CB 39.954 39.954 41.988 -2.034 RESID 60 (F): H 8.196 8.196 7.510 0.686 RESID 61 (M): N 111.262 111.262 117.450 -6.188 RESID 61 (M): HA 5.369 5.369 5.041 0.328 RESID 61 (M): C 175.163 175.163 173.115 2.048 RESID 61 (M): CA 55.062 55.062 55.255 -0.193 RESID 61 (M): CB 35.010 35.010 36.316 -1.306 RESID 61 (M): H 8.128 8.128 8.396 -0.268 RESID 62 (C): N 114.848 114.848 122.874 -8.026 RESID 62 (C): HA 4.941 4.941 4.972 -0.031 RESID 62 (C): C 174.075 174.075 173.442 0.633 RESID 62 (C): CA 57.485 57.485 56.451 1.034 RESID 62 (C): CB 30.392 30.392 28.717 1.675 RESID 62 (C): H 8.501 8.501 8.977 -0.476 RESID 63 (Q): N 126.854 126.854 126.988 -0.134 RESID 63 (Q): HA 5.410 5.410 4.858 0.552 RESID 63 (Q): C 175.024 175.024 174.780 0.244 RESID 63 (Q): CA 54.691 54.691 54.262 0.429 RESID 63 (Q): CB 30.529 30.529 31.470 -0.941 RESID 63 (Q): H 9.671 9.671 8.875 0.796 RESID 64 (G): N 110.745 110.745 112.047 -1.302 RESID 64 (G): C 174.113 174.113 171.909 2.204 RESID 64 (G): CA 44.788 44.788 42.546 2.242 RESID 64 (G): H 7.401 7.401 7.908 -0.507 RESID 65 (G): N 105.815 105.815 106.133 -0.318 RESID 65 (G): C 176.175 176.175 172.034 4.141 RESID 65 (G): CA 46.659 46.659 45.285 1.374 RESID 65 (G): H 9.265 9.265 7.238 2.027 RESID 66 (D): N 123.911 123.911 123.711 0.200 RESID 66 (D): HA 4.337 4.337 4.688 -0.351 RESID 66 (D): C 177.105 177.105 176.700 0.405 RESID 66 (D): CA 51.592 51.592 53.080 -1.488 RESID 66 (D): CB 38.926 38.926 43.377 -4.451 RESID 66 (D): H 9.950 9.950 7.990 1.960 RESID 67 (F): N 116.285 116.285 120.847 -4.562 RESID 67 (F): HA 4.655 4.655 4.397 0.258 RESID 67 (F): C 175.240 175.240 176.330 -1.090 RESID 67 (F): CA 55.683 55.683 60.221 -4.538 RESID 67 (F): CB 39.480 39.480 40.056 -0.576 RESID 67 (F): H 6.660 6.660 8.889 -2.229 RESID 68 (T): N 109.280 109.280 118.578 -9.298 RESID 68 (T): HA 4.692 4.692 4.183 0.509 RESID 68 (T): C 176.514 176.514 174.399 2.115 RESID 68 (T): CA 61.962 61.962 64.819 -2.857 RESID 68 (T): CB 68.922 68.922 68.379 0.543 RESID 68 (T): H 7.400 7.400 8.028 -0.628 RESID 69 (R): N 122.125 122.125 121.864 0.261 RESID 69 (R): HA 4.421 4.421 3.725 0.696 RESID 69 (R): CA 55.265 55.265 57.273 -2.008 RESID 69 (R): CB 31.727 31.727 27.696 4.031 RESID 69 (R): H 8.719 8.719 9.085 -0.366 RESID 70 (H): N 111.574 111.574 116.784 -5.210 RESID 70 (H): HA 4.451 4.451 4.206 0.245 RESID 70 (H): C 175.306 175.306 175.516 -0.210 RESID 70 (H): CA 57.193 57.193 57.750 -0.557 RESID 70 (H): CB 28.587 28.587 28.885 -0.298 RESID 70 (H): H 6.865 6.865 7.641 -0.776 RESID 71 (N): N 112.710 112.710 118.836 -6.126 RESID 71 (N): HA 4.673 4.673 4.327 0.346 RESID 71 (N): C 176.752 176.752 175.993 0.759 RESID 71 (N): CA 52.366 52.366 53.238 -0.872 RESID 71 (N): CB 39.036 39.036 37.197 1.839 RESID 71 (N): H 7.594 7.594 7.436 0.158 RESID 72 (G): N 110.452 110.452 114.028 -3.576 RESID 72 (G): C 176.669 176.669 174.418 2.251 RESID 72 (G): CA 44.887 44.887 46.254 -1.367 RESID 72 (G): H 9.642 9.642 8.320 1.322 RESID 73 (T): N 112.024 112.024 115.345 -3.321 RESID 73 (T): HA 4.541 4.541 4.410 0.131 RESID 73 (T): C 176.905 176.905 173.651 3.254 RESID 73 (T): CA 62.235 62.235 62.739 -0.504 RESID 73 (T): CB 70.677 70.677 70.825 -0.148 RESID 73 (T): H 7.967 7.967 7.587 0.380 RESID 74 (G): N 113.872 113.872 110.463 3.409 RESID 74 (G): C 176.149 176.149 174.353 1.796 RESID 74 (G): CA 45.126 45.126 45.844 -0.718 RESID 74 (G): H 8.711 8.711 7.913 0.798 RESID 75 (G): N 109.032 109.032 106.122 2.910 RESID 75 (G): C 173.012 173.012 173.709 -0.697 RESID 75 (G): CA 43.371 43.371 44.148 -0.777 RESID 75 (G): H 8.117 8.117 7.637 0.480 RESID 76 (K): N 115.705 115.705 120.496 -4.791 RESID 76 (K): HA 4.623 4.623 4.513 0.110 RESID 76 (K): C 173.512 173.512 176.072 -2.560 RESID 76 (K): CA 55.975 55.975 56.694 -0.719 RESID 76 (K): CB 34.648 34.648 32.902 1.746 RESID 76 (K): H 7.034 7.034 7.527 -0.493 RESID 77 (S): N 114.354 114.354 114.410 -0.056 RESID 77 (S): HA 5.240 5.240 4.631 0.609 RESID 77 (S): C 176.746 176.746 175.168 1.578 RESID 77 (S): CA 57.077 57.077 57.590 -0.513 RESID 77 (S): CB 69.863 69.863 66.244 3.619 RESID 77 (S): H 7.793 7.793 7.971 -0.178 RESID 78 (I): N 111.394 111.394 113.878 -2.484 RESID 78 (I): HA 4.208 4.208 4.169 0.039 RESID 78 (I): C 176.973 176.973 175.730 1.243 RESID 78 (I): CA 63.675 63.675 63.174 0.501 RESID 78 (I): CB 37.434 37.434 37.981 -0.547 RESID 78 (I): H 8.584 8.584 8.437 0.147 RESID 79 (Y): N 120.757 120.757 118.052 2.705 RESID 79 (Y): HA 4.718 4.718 4.490 0.228 RESID 79 (Y): C 176.316 176.316 176.331 -0.015 RESID 79 (Y): CA 56.216 56.216 58.832 -2.616 RESID 79 (Y): CB 38.891 38.891 39.149 -0.258 RESID 79 (Y): H 8.058 8.058 7.365 0.693 RESID 80 (G): N 106.521 106.521 106.039 0.482 RESID 80 (G): CA 46.021 46.021 45.515 0.506 RESID 80 (G): H 7.152 7.152 7.720 -0.568 RESID 81 (E): N 122.638 122.638 120.807 1.831 RESID 81 (E): HA 4.008 4.008 4.141 -0.133 RESID 81 (E): C 176.729 176.729 175.755 0.974 RESID 81 (E): CA 60.602 60.602 59.078 1.524 RESID 81 (E): CB 29.927 29.927 29.888 0.039 RESID 81 (E): H 8.884 8.884 8.696 0.188 RESID 82 (K): N 112.369 112.369 113.196 -0.827 RESID 82 (K): HA 5.577 5.577 4.702 0.875 RESID 82 (K): C 176.495 176.495 174.864 1.631 RESID 82 (K): CA 53.906 53.906 55.249 -1.343 RESID 82 (K): CB 36.614 36.614 35.621 0.993 RESID 82 (K): H 7.845 7.845 7.489 0.356 RESID 83 (F): N 116.638 116.638 116.391 0.247 RESID 83 (F): HA 5.000 5.000 5.111 -0.111 RESID 83 (F): C 174.501 174.501 173.757 0.744 RESID 83 (F): CA 56.032 56.032 55.735 0.297 RESID 83 (F): CB 41.258 41.258 41.490 -0.233 RESID 83 (F): H 9.184 9.184 8.993 0.191 RESID 84 (E): N 119.642 119.642 118.555 1.087 RESID 84 (E): HA 3.862 3.862 4.225 -0.363 RESID 84 (E): C 177.248 177.248 175.097 2.151 RESID 84 (E): CA 56.452 56.452 55.011 1.441 RESID 84 (E): CB 29.329 29.329 30.838 -1.510 RESID 84 (E): H 9.294 9.294 8.405 0.889 RESID 85 (D): N 118.870 118.870 119.152 -0.282 RESID 85 (D): HA 4.285 4.285 4.543 -0.258 RESID 85 (D): C 177.100 177.100 175.898 1.202 RESID 85 (D): CA 54.486 54.486 53.695 0.791 RESID 85 (D): CB 40.954 40.954 41.424 -0.470 RESID 85 (D): H 8.609 8.609 8.267 0.342 RESID 86 (E): N 131.636 131.636 123.323 8.313 RESID 86 (E): HA 3.851 3.851 4.088 -0.237 RESID 86 (E): C 177.266 177.266 175.389 1.877 RESID 86 (E): CA 60.354 60.354 58.462 1.892 RESID 86 (E): CB 31.877 31.877 30.376 1.501 RESID 86 (E): H 9.474 9.474 8.941 0.533 RESID 87 (N): N 106.916 106.916 112.546 -5.630 RESID 87 (N): HA 4.187 4.187 4.424 -0.237 RESID 87 (N): C 171.751 171.751 173.086 -1.335 RESID 87 (N): CA 52.828 52.828 52.391 0.437 RESID 87 (N): CB 39.490 39.490 39.082 0.408 RESID 87 (N): H 7.084 7.084 7.548 -0.464 RESID 88 (F): N 113.116 113.116 114.980 -1.864 RESID 88 (F): HA 5.964 5.964 4.929 1.035 RESID 88 (F): C 178.688 178.688 174.878 3.810 RESID 88 (F): CA 55.847 55.847 56.786 -0.939 RESID 88 (F): CB 38.876 38.876 39.297 -0.421 RESID 88 (F): H 8.356 8.356 8.321 0.035 RESID 89 (I): N 119.794 119.794 119.665 0.129 RESID 89 (I): HA 3.726 3.726 3.907 -0.181 RESID 89 (I): C 178.596 178.596 176.311 2.285 RESID 89 (I): CA 64.996 64.996 64.291 0.705 RESID 89 (I): CB 39.000 39.000 38.377 0.623 RESID 89 (I): H 8.314 8.314 7.757 0.557 RESID 90 (L): N 117.361 117.361 118.762 -1.401 RESID 90 (L): HA 4.516 4.516 4.299 0.217 RESID 90 (L): C 177.345 177.345 175.839 1.506 RESID 90 (L): CA 54.196 54.196 54.407 -0.211 RESID 90 (L): CB 42.100 42.100 42.236 -0.137 RESID 90 (L): H 7.777 7.777 8.114 -0.337 RESID 91 (K): N 119.096 119.096 122.049 -2.953 RESID 91 (K): HA 4.635 4.635 4.331 0.304 RESID 91 (K): C 177.296 177.296 176.161 1.135 RESID 91 (K): CA 54.689 54.689 55.520 -0.831 RESID 91 (K): CB 34.841 34.841 35.187 -0.346 RESID 91 (K): H 8.086 8.086 8.226 -0.140 RESID 92 (H): N 122.578 122.578 118.657 3.921 RESID 92 (H): HA 4.408 4.408 4.620 -0.212 RESID 92 (H): C 178.794 178.794 175.429 3.365 RESID 92 (H): CA 56.886 56.886 56.134 0.752 RESID 92 (H): CB 26.041 26.041 28.721 -2.680 RESID 92 (H): H 10.736 10.736 8.861 1.875 RESID 93 (T): N 110.479 110.479 114.669 -4.190 RESID 93 (T): HA 4.056 4.056 4.268 -0.212 RESID 93 (T): C 176.456 176.456 174.222 2.234 RESID 93 (T): CA 63.324 63.324 61.866 1.458 RESID 93 (T): CB 69.416 69.416 67.672 1.744 RESID 93 (T): H 7.315 7.315 7.309 0.006 RESID 94 (G): N 107.272 107.272 108.637 -1.365 RESID 94 (G): C 178.117 178.117 171.866 6.251 RESID 94 (G): H 7.530 7.530 7.131 0.399 RESID 95 (P): HA 3.856 3.856 4.355 -0.499 RESID 95 (P): CA 62.687 62.687 62.636 0.051 RESID 95 (P): CB 32.137 32.137 32.445 -0.308 RESID 96 (G): N 110.210 110.210 111.865 -1.655 RESID 96 (G): C 174.025 174.025 174.881 -0.856 RESID 96 (G): CA 45.068 45.068 45.314 -0.246 RESID 96 (G): H 9.305 9.305 8.682 0.623 RESID 97 (I): N 121.517 121.517 121.567 -0.050 RESID 97 (I): HA 4.173 4.173 4.039 0.134 RESID 97 (I): C 174.196 174.196 174.395 -0.199 RESID 97 (I): CA 59.398 59.398 60.721 -1.323 RESID 97 (I): CB 37.922 37.922 36.657 1.265 RESID 97 (I): H 6.826 6.826 7.662 -0.836 RESID 98 (L): N 128.948 128.948 130.790 -1.842 RESID 98 (L): HA 5.010 5.010 4.912 0.098 RESID 98 (L): C 175.316 175.316 174.671 0.645 RESID 98 (L): CA 53.350 53.350 53.157 0.192 RESID 98 (L): CB 43.813 43.813 44.027 -0.214 RESID 98 (L): H 7.907 7.907 8.363 -0.456 RESID 99 (S): N 118.834 118.834 121.306 -2.472 RESID 99 (S): HA 5.346 5.346 5.046 0.300 RESID 99 (S): C 175.732 175.732 172.994 2.738 RESID 99 (S): CA 55.011 55.011 56.816 -1.806 RESID 99 (S): CB 65.370 65.370 66.612 -1.242 RESID 99 (S): H 8.307 8.307 8.536 -0.229 RESID 100 (M): N 123.079 123.079 123.004 0.075 RESID 100 (M): HA 5.338 5.338 4.658 0.680 RESID 100 (M): C 178.920 178.920 175.892 3.028 RESID 100 (M): CA 53.853 53.853 55.876 -2.023 RESID 100 (M): H 8.563 8.563 9.004 -0.441 RESID 101 (A): N 126.225 126.225 125.727 0.498 RESID 101 (A): HA 4.362 4.362 4.767 -0.405 RESID 101 (A): C 176.471 176.471 175.625 0.846 RESID 101 (A): CA 51.743 51.743 52.686 -0.943 RESID 101 (A): CB 19.619 19.619 20.723 -1.104 RESID 101 (A): H 8.114 8.114 8.259 -0.145 RESID 102 (N): N 113.398 113.398 115.433 -2.035 RESID 102 (N): HA 4.647 4.647 4.876 -0.229 RESID 102 (N): C 174.740 174.740 173.880 0.860 RESID 102 (N): CA 54.102 54.102 52.682 1.420 RESID 102 (N): CB 40.597 40.597 39.461 1.136 RESID 102 (N): H 8.062 8.062 8.002 0.060 RESID 103 (A): N 123.487 123.487 121.653 1.834 RESID 103 (A): HA 4.868 4.868 4.562 0.306 RESID 103 (A): C 177.823 177.823 176.191 1.632 RESID 103 (A): CA 50.380 50.380 51.852 -1.472 RESID 103 (A): CB 19.295 19.295 19.753 -0.458 RESID 103 (A): H 8.822 8.822 8.662 0.160 RESID 104 (G): N 109.271 109.271 107.379 1.892 RESID 104 (G): CA 43.559 43.559 45.115 -1.556 RESID 104 (G): H 8.181 8.181 7.712 0.469 RESID 105 (P): HA 4.385 4.385 4.564 -0.179 RESID 105 (P): C 177.209 177.209 177.181 0.028 RESID 105 (P): CA 63.976 63.976 63.005 0.971 RESID 105 (P): CB 32.136 32.136 32.000 0.136 RESID 106 (N): N 119.146 119.146 117.311 1.835 RESID 106 (N): HA 4.052 4.052 4.512 -0.460 RESID 106 (N): C 175.857 175.857 174.758 1.099 RESID 106 (N): CA 54.279 54.279 54.817 -0.538 RESID 106 (N): CB 37.248 37.248 38.127 -0.879 RESID 106 (N): H 8.912 8.912 9.059 -0.147 RESID 107 (T): N 110.101 110.101 111.584 -1.483 RESID 107 (T): HA 4.493 4.493 4.353 0.140 RESID 107 (T): C 174.713 174.713 173.515 1.198 RESID 107 (T): CA 60.294 60.294 62.425 -2.131 RESID 107 (T): CB 69.030 69.030 69.656 -0.626 RESID 107 (T): H 10.191 10.191 7.580 2.611 RESID 108 (N): N 120.592 120.592 120.102 0.490 RESID 108 (N): HA 4.210 4.210 4.183 0.027 RESID 108 (N): C 175.078 175.078 175.569 -0.491 RESID 108 (N): CA 55.287 55.287 53.430 1.857 RESID 108 (N): CB 39.036 39.036 38.714 0.322 RESID 108 (N): H 7.410 7.410 7.314 0.096 RESID 109 (G): N 110.835 110.835 110.724 0.111 RESID 109 (G): C 172.087 172.087 173.708 -1.621 RESID 109 (G): CA 45.940 45.940 45.307 0.633 RESID 109 (G): H 9.192 9.192 8.089 1.103 RESID 110 (S): N 117.149 117.149 116.306 0.843 RESID 110 (S): HA 4.751 4.751 4.933 -0.182 RESID 110 (S): C 177.075 177.075 174.389 2.686 RESID 110 (S): CA 57.526 57.526 56.868 0.658 RESID 110 (S): CB 66.180 66.180 65.171 1.010 RESID 110 (S): H 8.793 8.793 7.607 1.186 RESID 111 (Q): N 124.594 124.594 119.933 4.661 RESID 111 (Q): HA 4.225 4.225 4.124 0.101 RESID 111 (Q): C 179.174 179.174 175.313 3.861 RESID 111 (Q): CA 58.144 58.144 57.660 0.484 RESID 111 (Q): CB 31.558 31.558 28.638 2.920 RESID 111 (Q): H 8.438 8.438 8.530 -0.092 RESID 112 (F): N 118.008 118.008 113.706 4.302 RESID 112 (F): HA 5.806 5.806 5.105 0.701 RESID 112 (F): C 172.840 172.840 173.471 -0.631 RESID 112 (F): CA 55.584 55.584 56.031 -0.447 RESID 112 (F): CB 43.323 43.323 42.501 0.822 RESID 112 (F): H 8.120 8.120 8.078 0.042 RESID 113 (F): N 116.406 116.406 114.525 1.881 RESID 113 (F): HA 5.739 5.739 5.240 0.499 RESID 113 (F): C 175.349 175.349 173.251 2.098 RESID 113 (F): CA 54.684 54.684 56.035 -1.351 RESID 113 (F): CB 42.825 42.825 42.471 0.354 RESID 113 (F): H 9.832 9.832 8.822 1.010 RESID 114 (I): N 118.683 118.683 121.338 -2.655 RESID 114 (I): HA 4.842 4.842 5.076 -0.234 RESID 114 (I): C 178.414 178.414 176.185 2.229 RESID 114 (I): CA 60.265 60.265 59.626 0.639 RESID 114 (I): CB 40.466 40.466 39.703 0.763 RESID 114 (I): H 9.156 9.156 8.791 0.365 RESID 115 (C): N 125.524 125.524 128.569 -3.045 RESID 115 (C): HA 4.808 4.808 4.530 0.278 RESID 115 (C): C 177.658 177.658 176.425 1.233 RESID 115 (C): CA 60.803 60.803 58.835 1.968 RESID 115 (C): CB 28.723 28.723 25.211 3.512 RESID 115 (C): H 9.616 9.616 8.927 0.689 RESID 116 (T): N 115.801 115.801 118.461 -2.660 RESID 116 (T): HA 4.380 4.380 4.152 0.228 RESID 116 (T): C 178.496 178.496 174.637 3.859 RESID 116 (T): CA 60.844 60.844 63.930 -3.086 RESID 116 (T): CB 66.730 66.730 69.002 -2.272 RESID 116 (T): H 8.990 8.990 8.351 0.639 RESID 117 (A): N 122.356 122.356 123.637 -1.281 RESID 117 (A): HA 4.420 4.420 4.695 -0.275 RESID 117 (A): C 176.114 176.114 175.146 0.968 RESID 117 (A): CA 50.668 50.668 50.491 0.177 RESID 117 (A): CB 22.795 22.795 21.111 1.684 RESID 117 (A): H 7.641 7.641 7.425 0.216 RESID 118 (K): N 119.855 119.855 118.609 1.246 RESID 118 (K): HA 3.840 3.840 4.465 -0.625 RESID 118 (K): C 177.211 177.211 176.513 0.698 RESID 118 (K): CA 57.913 57.913 56.964 0.949 RESID 118 (K): CB 32.708 32.708 31.465 1.243 RESID 118 (K): H 8.693 8.693 8.362 0.331 RESID 119 (T): N 119.004 119.004 116.163 2.841 RESID 119 (T): HA 3.730 3.730 3.758 -0.028 RESID 119 (T): C 177.928 177.928 174.462 3.466 RESID 119 (T): CA 57.301 57.301 59.270 -1.969 RESID 119 (T): CB 68.717 68.717 68.961 -0.244 RESID 119 (T): H 7.373 7.373 8.679 -1.306 RESID 120 (E): N 124.713 124.713 123.954 0.759 RESID 120 (E): HA 4.162 4.162 4.426 -0.264 RESID 120 (E): C 178.190 178.190 177.333 0.857 RESID 120 (E): CA 59.334 59.334 58.078 1.256 RESID 120 (E): CB 29.322 29.322 29.459 -0.137 RESID 120 (E): H 9.139 9.139 8.670 0.469 RESID 121 (W): N 117.782 117.782 117.100 0.682 RESID 121 (W): HA 4.716 4.716 4.665 0.051 RESID 121 (W): C 177.244 177.244 176.212 1.032 RESID 121 (W): CA 59.748 59.748 57.244 2.504 RESID 121 (W): CB 26.947 26.947 28.547 -1.600 RESID 121 (W): H 7.297 7.297 8.023 -0.726 RESID 122 (L): N 119.806 119.806 119.913 -0.107 RESID 122 (L): HA 4.315 4.315 4.085 0.230 RESID 122 (L): C 173.304 173.304 176.319 -3.015 RESID 122 (L): CA 54.543 54.543 54.796 -0.253 RESID 122 (L): CB 39.075 39.075 41.152 -2.077 RESID 122 (L): H 7.037 7.037 6.885 0.152 RESID 123 (D): N 122.205 122.205 119.186 3.019 RESID 123 (D): HA 5.222 5.222 4.750 0.472 RESID 123 (D): C 179.276 179.276 177.533 1.743 RESID 123 (D): CA 55.889 55.889 54.958 0.931 RESID 123 (D): CB 39.517 39.517 41.402 -1.885 RESID 123 (D): H 7.643 7.643 7.334 0.309 RESID 124 (G): N 111.205 111.205 110.146 1.059 RESID 124 (G): C 173.148 173.148 174.518 -1.370 RESID 124 (G): CA 45.114 45.114 45.232 -0.118 RESID 124 (G): H 9.550 9.550 8.627 0.923 RESID 125 (K): N 115.408 115.408 121.298 -5.890 RESID 125 (K): HA 4.173 4.173 4.622 -0.449 RESID 125 (K): C 176.351 176.351 176.772 -0.421 RESID 125 (K): CA 56.341 56.341 55.128 1.213 RESID 125 (K): CB 35.504 35.504 33.494 2.010 RESID 125 (K): H 7.765 7.765 7.483 0.282 RESID 126 (H): N 119.526 119.526 116.118 3.408 RESID 126 (H): HA 4.863 4.863 4.612 0.251 RESID 126 (H): C 174.784 174.784 175.214 -0.430 RESID 126 (H): CA 54.923 54.923 55.950 -1.027 RESID 126 (H): CB 31.675 31.675 30.383 1.292 RESID 126 (H): H 7.600 7.600 8.464 -0.864 RESID 127 (V): N 125.009 125.009 120.561 4.448 RESID 127 (V): HA 4.307 4.307 4.031 0.276 RESID 127 (V): C 176.442 176.442 175.855 0.587 RESID 127 (V): CA 63.893 63.893 63.422 0.471 RESID 127 (V): CB 33.553 33.553 32.629 0.924 RESID 127 (V): H 8.523 8.523 7.781 0.742 RESID 128 (V): N 133.065 133.065 122.766 10.299 RESID 128 (V): HA 4.176 4.176 4.063 0.113 RESID 128 (V): C 176.113 176.113 175.974 0.139 RESID 128 (V): CA 63.172 63.172 62.472 0.700 RESID 128 (V): CB 31.612 31.612 31.882 -0.270 RESID 128 (V): H 9.474 9.474 7.711 1.763 RESID 129 (F): N 117.892 117.892 118.208 -0.316 RESID 129 (F): HA 5.308 5.308 4.986 0.322 RESID 129 (F): C 173.725 173.725 173.968 -0.243 RESID 129 (F): CA 55.969 55.969 56.888 -0.919 RESID 129 (F): CB 42.581 42.581 41.301 1.280 RESID 129 (F): H 8.138 8.138 8.231 -0.093 RESID 130 (G): N 110.747 110.747 106.390 4.357 RESID 130 (G): C 171.591 171.591 171.787 -0.196 RESID 130 (G): CA 46.505 46.505 43.702 2.803 RESID 130 (G): H 7.356 7.356 7.469 -0.113 RESID 131 (K): N 115.453 115.453 121.735 -6.282 RESID 131 (K): HA 5.246 5.246 5.078 0.168 RESID 131 (K): C 176.109 176.109 175.169 0.940 RESID 131 (K): CA 54.887 54.887 55.164 -0.277 RESID 131 (K): CB 36.077 36.077 37.293 -1.216 RESID 131 (K): H 8.390 8.390 8.012 0.378 RESID 132 (V): N 124.311 124.311 127.336 -3.025 RESID 132 (V): HA 3.955 3.955 3.940 0.015 RESID 132 (V): C 176.489 176.489 175.445 1.044 RESID 132 (V): CA 64.284 64.284 64.074 0.210 RESID 132 (V): CB 32.709 32.709 32.365 0.344 RESID 132 (V): H 9.071 9.071 8.691 0.380 RESID 133 (K): N 131.670 131.670 126.945 4.725 RESID 133 (K): HA 4.483 4.483 4.538 -0.055 RESID 133 (K): C 176.283 176.283 176.857 -0.574 RESID 133 (K): CA 56.978 56.978 56.073 0.905 RESID 133 (K): CB 34.028 34.028 34.060 -0.032 RESID 133 (K): H 9.494 9.494 8.711 0.783 RESID 134 (E): N 118.417 118.417 120.102 -1.685 RESID 134 (E): HA 4.639 4.639 4.488 0.151 RESID 134 (E): C 175.925 175.925 176.010 -0.085 RESID 134 (E): CA 55.235 55.235 55.969 -0.735 RESID 134 (E): CB 32.909 32.909 32.286 0.623 RESID 134 (E): H 7.571 7.571 7.847 -0.276 RESID 135 (G): N 108.109 108.109 111.131 -3.022 RESID 135 (G): C 178.060 178.060 175.457 2.603 RESID 135 (G): CA 46.195 46.195 45.427 0.768 RESID 135 (G): H 8.695 8.695 8.891 -0.196 RESID 136 (M): N 122.582 122.582 119.736 2.846 RESID 136 (M): HA 4.496 4.496 4.066 0.430 RESID 136 (M): C 178.649 178.649 177.100 1.549 RESID 136 (M): CA 56.829 56.829 57.739 -0.910 RESID 136 (M): CB 30.215 30.215 32.533 -2.318 RESID 136 (M): H 8.854 8.854 8.282 0.572 RESID 137 (N): N 114.457 114.457 116.729 -2.272 RESID 137 (N): HA 4.504 4.504 4.600 -0.096 RESID 137 (N): C 178.441 178.441 177.550 0.891 RESID 137 (N): CA 55.819 55.819 55.925 -0.106 RESID 137 (N): CB 36.016 36.016 38.143 -2.127 RESID 137 (N): H 8.932 8.932 8.392 0.540 RESID 138 (I): N 124.190 124.190 118.955 5.235 RESID 138 (I): HA 3.800 3.800 3.856 -0.056 RESID 138 (I): C 178.595 178.595 177.854 0.741 RESID 138 (I): CA 61.581 61.581 63.155 -1.574 RESID 138 (I): CB 34.468 34.468 36.661 -2.193 RESID 138 (I): H 7.686 7.686 7.845 -0.159 RESID 139 (V): N 121.912 121.912 120.608 1.304 RESID 139 (V): HA 3.879 3.879 3.592 0.287 RESID 139 (V): C 179.051 179.051 178.446 0.605 RESID 139 (V): CA 66.206 66.206 66.715 -0.509 RESID 139 (V): CB 31.195 31.195 31.343 -0.148 RESID 139 (V): H 7.286 7.286 7.726 -0.440 RESID 140 (E): N 117.357 117.357 118.682 -1.325 RESID 140 (E): HA 4.095 4.095 4.092 0.003 RESID 140 (E): C 180.486 180.486 178.002 2.484 RESID 140 (E): CA 59.336 59.336 58.556 0.780 RESID 140 (E): CB 30.199 30.199 29.284 0.915 RESID 140 (E): H 8.309 8.309 7.966 0.343 RESID 141 (A): N 121.133 121.133 122.362 -1.229 RESID 141 (A): HA 4.118 4.118 3.980 0.138 RESID 141 (A): C 181.524 181.524 179.473 2.051 RESID 141 (A): CA 54.771 54.771 55.044 -0.273 RESID 141 (A): CB 18.207 18.207 18.726 -0.518 RESID 141 (A): H 7.539 7.539 7.581 -0.042 RESID 142 (M): N 117.513 117.513 115.957 1.556 RESID 142 (M): HA 3.993 3.993 4.488 -0.495 RESID 142 (M): C 178.862 178.862 178.197 0.665 RESID 142 (M): CA 59.678 59.678 58.680 0.998 RESID 142 (M): CB 33.723 33.723 32.228 1.495 RESID 142 (M): H 8.284 8.284 8.086 0.198 RESID 143 (E): N 116.365 116.365 120.376 -4.011 RESID 143 (E): HA 3.772 3.772 4.004 -0.232 RESID 143 (E): C 179.051 179.051 179.226 -0.175 RESID 143 (E): CA 59.345 59.345 59.544 -0.199 RESID 143 (E): CB 30.470 30.470 29.405 1.065 RESID 143 (E): H 7.853 7.853 8.104 -0.251 RESID 144 (R): N 114.753 114.753 116.591 -1.838 RESID 144 (R): HA 3.978 3.978 4.104 -0.126 RESID 144 (R): C 178.222 178.222 177.410 0.812 RESID 144 (R): CA 57.669 57.669 57.704 -0.035 RESID 144 (R): CB 29.523 29.523 30.120 -0.597 RESID 144 (R): H 7.082 7.082 7.337 -0.255 RESID 145 (F): N 115.388 115.388 116.502 -1.114 RESID 145 (F): HA 4.851 4.851 4.484 0.367 RESID 145 (F): C 176.868 176.868 175.999 0.869 RESID 145 (F): CA 57.717 57.717 59.001 -1.284 RESID 145 (F): CB 38.998 38.998 38.992 0.007 RESID 145 (F): H 7.651 7.651 7.379 0.272 RESID 146 (G): N 104.842 104.842 106.262 -1.420 RESID 146 (G): C 172.946 172.946 173.444 -0.498 RESID 146 (G): CA 44.065 44.065 44.891 -0.826 RESID 146 (G): H 7.551 7.551 7.480 0.071 RESID 147 (S): N 110.079 110.079 113.724 -3.645 RESID 147 (S): HA 4.813 4.813 4.846 -0.033 RESID 147 (S): C 176.384 176.384 175.709 0.675 RESID 147 (S): CA 58.165 58.165 57.006 1.159 RESID 147 (S): CB 65.804 65.804 66.777 -0.973 RESID 147 (S): H 8.229 8.229 7.965 0.264 RESID 148 (R): N 120.299 120.299 121.452 -1.153 RESID 148 (R): HA 4.221 4.221 4.147 0.074 RESID 148 (R): C 177.709 177.709 176.668 1.041 RESID 148 (R): CA 59.810 59.810 58.474 1.336 RESID 148 (R): CB 29.896 29.896 29.829 0.067 RESID 148 (R): H 8.850 8.850 8.820 0.030 RESID 149 (N): N 111.689 111.689 113.967 -2.278 RESID 149 (N): HA 4.901 4.901 4.671 0.230 RESID 149 (N): C 177.708 177.708 176.263 1.445 RESID 149 (N): CA 52.305 52.305 53.082 -0.777 RESID 149 (N): CB 38.477 38.477 37.731 0.746 RESID 149 (N): H 7.891 7.891 8.129 -0.238 RESID 150 (G): N 110.138 110.138 108.371 1.767 RESID 150 (G): C 174.368 174.368 173.550 0.818 RESID 150 (G): CA 45.257 45.257 44.995 0.262 RESID 150 (G): H 8.087 8.087 8.108 -0.021 RESID 151 (K): N 119.859 119.859 122.042 -2.183 RESID 151 (K): HA 4.466 4.466 4.510 -0.044 RESID 151 (K): C 179.533 179.533 175.937 3.596 RESID 151 (K): CA 57.088 57.088 55.679 1.409 RESID 151 (K): CB 32.435 32.435 34.182 -1.747 RESID 151 (K): H 7.534 7.534 7.722 -0.188 RESID 152 (T): N 116.442 116.442 113.609 2.833 RESID 152 (T): HA 5.579 5.579 4.978 0.601 RESID 152 (T): C 176.969 176.969 174.549 2.420 RESID 152 (T): CA 60.097 60.097 60.507 -0.410 RESID 152 (T): CB 71.324 71.324 70.640 0.684 RESID 152 (T): H 8.837 8.837 8.233 0.604 RESID 153 (S): N 117.113 117.113 115.231 1.882 RESID 153 (S): HA 4.574 4.574 4.508 0.066 RESID 153 (S): C 175.737 175.737 173.631 2.106 RESID 153 (S): CA 58.222 58.222 59.948 -1.726 RESID 153 (S): CB 63.922 63.922 64.064 -0.142 RESID 153 (S): H 9.424 9.424 8.661 0.763 RESID 154 (K): N 119.347 119.347 120.497 -1.150 RESID 154 (K): HA 4.594 4.594 4.421 0.173 RESID 154 (K): C 175.436 175.436 175.383 0.053 RESID 154 (K): CA 54.578 54.578 54.075 0.503 RESID 154 (K): CB 38.443 38.443 34.199 4.244 RESID 154 (K): H 7.566 7.566 7.735 -0.169 RESID 155 (K): N 121.869 121.869 123.439 -1.570 RESID 155 (K): HA 4.348 4.348 4.347 0.001 RESID 155 (K): C 176.946 176.946 175.723 1.223 RESID 155 (K): CA 56.325 56.325 56.226 0.099 RESID 155 (K): CB 32.136 32.136 31.552 0.584 RESID 155 (K): H 8.820 8.820 8.445 0.375 RESID 156 (I): N 134.145 134.145 127.063 7.082 RESID 156 (I): HA 5.134 5.134 4.893 0.241 RESID 156 (I): C 177.451 177.451 175.822 1.629 RESID 156 (I): CA 59.538 59.538 60.558 -1.020 RESID 156 (I): CB 37.167 37.167 37.622 -0.455 RESID 156 (I): H 9.609 9.609 7.942 1.667 RESID 157 (T): N 117.447 117.447 118.952 -1.505 RESID 157 (T): HA 5.311 5.311 5.305 0.006 RESID 157 (T): C 174.572 174.572 174.452 0.120 RESID 157 (T): CA 59.679 59.679 59.258 0.421 RESID 157 (T): CB 72.708 72.708 71.977 0.731 RESID 157 (T): H 9.281 9.281 8.938 0.343 RESID 158 (I): N 121.950 121.950 123.558 -1.608 RESID 158 (I): HA 4.293 4.293 4.419 -0.126 RESID 158 (I): C 175.631 175.631 176.507 -0.876 RESID 158 (I): CA 60.992 60.992 61.776 -0.784 RESID 158 (I): CB 36.826 36.826 36.538 0.288 RESID 158 (I): H 8.624 8.624 8.292 0.332 RESID 159 (A): N 132.727 132.727 130.193 2.534 RESID 159 (A): HA 4.179 4.179 4.084 0.095 RESID 159 (A): C 179.489 179.489 176.778 2.711 RESID 159 (A): CA 54.243 54.243 54.510 -0.267 RESID 159 (A): CB 18.804 18.804 19.455 -0.651 RESID 159 (A): H 8.910 8.910 8.607 0.303 RESID 160 (D): N 111.561 111.561 111.427 0.134 RESID 160 (D): HA 4.937 4.937 4.930 0.007 RESID 160 (D): C 173.920 173.920 174.204 -0.284 RESID 160 (D): CA 52.873 52.873 53.603 -0.730 RESID 160 (D): CB 43.620 43.620 43.552 0.068 RESID 160 (D): H 8.107 8.107 7.646 0.461 RESID 161 (C): N 116.145 116.145 117.644 -1.499 RESID 161 (C): HA 4.626 4.626 5.927 -1.301 RESID 161 (C): C 173.426 173.426 174.289 -0.863 RESID 161 (C): CA 55.518 55.518 56.352 -0.834 RESID 161 (C): CB 31.463 31.463 32.201 -0.738 RESID 161 (C): H 8.640 8.640 8.695 -0.055 RESID 162 (G): N 104.114 104.114 107.958 -3.844 RESID 162 (G): C 171.116 171.116 173.445 -2.329 RESID 162 (G): CA 45.436 45.436 45.091 0.345 RESID 162 (G): H 6.889 6.889 8.383 -1.494 RESID 163 (Q): N 121.022 121.022 119.174 1.848 RESID 163 (Q): HA 5.150 5.150 4.117 1.033 RESID 163 (Q): C 176.548 176.548 175.833 0.715 RESID 163 (Q): CA 54.794 54.794 55.967 -1.173 RESID 163 (Q): CB 30.765 30.765 28.635 2.130 RESID 163 (Q): H 9.062 9.062 8.110 0.952 RESID 164 (L): N 126.034 126.034 127.577 -1.543 RESID 164 (L): HA 4.641 4.641 4.088 0.553 RESID 164 (L): C 177.108 177.108 175.846 1.262 RESID 164 (L): CA 55.036 55.036 55.596 -0.560 RESID 164 (L): CB 43.560 43.560 40.380 3.180 RESID 164 (L): H 8.639 8.639 8.169 0.470 N HA C CA CB H RESID 3 (N): 4.749 0.243 ----- -0.651 -0.736 0.539 RESID 4 (P): ----- 0.403 -0.099 -0.172 1.132 ----- RESID 5 (T): -6.082 0.824 2.376 -1.570 1.433 0.808 RESID 6 (V): -0.896 0.829 0.910 -1.318 2.674 0.559 RESID 7 (F): -8.166 1.321 0.307 -0.443 1.429 0.577 RESID 8 (F): -7.132 0.200 1.817 -1.694 -0.659 1.222 RESID 9 (D): 2.166 0.525 1.498 1.085 -2.074 0.603 RESID 10 (I): 0.644 0.879 2.439 -1.035 0.449 0.754 RESID 11 (A): 2.896 0.058 0.592 0.307 0.202 1.066 RESID 12 (V): 1.065 0.189 1.668 -0.147 1.550 0.547 RESID 13 (D): 4.900 0.062 0.591 0.098 0.777 0.868 RESID 14 (G): -0.988 ----- 0.387 0.158 ----- 0.608 RESID 15 (E): 1.309 0.217 ----- -0.007 0.919 0.423 RESID 16 (P): ----- -0.056 0.994 1.213 0.954 ----- RESID 17 (L): 0.383 0.299 0.429 0.140 0.994 0.982 RESID 18 (G): -2.522 ----- -0.359 0.017 ----- -0.385 RESID 19 (R): 2.301 1.039 1.544 0.249 0.743 0.077 RESID 20 (V): 3.500 -0.045 0.616 -1.293 0.160 1.080 RESID 21 (S): -0.531 0.287 1.263 -0.275 1.323 0.709 RESID 22 (F): -4.949 0.161 1.095 -0.431 -0.099 0.391 RESID 23 (E): 2.292 0.239 0.559 0.320 0.596 0.123 RESID 24 (L): -4.348 0.018 1.129 -2.203 0.638 -0.188 RESID 25 (F): 1.408 0.288 1.772 -2.379 -0.643 -0.260 RESID 26 (A): 2.644 -0.334 -0.670 -0.169 0.358 0.628 RESID 27 (D): -2.258 -0.302 0.866 -0.155 -1.631 0.624 RESID 28 (K): -0.521 0.108 0.805 -1.076 0.857 -0.073 RESID 29 (V): 1.172 -0.291 ----- -0.649 -0.692 0.195 RESID 30 (P): ----- 0.063 3.552 0.344 -0.409 ----- RESID 31 (K): 4.463 -0.023 3.811 1.233 0.038 2.473 RESID 32 (T): 8.317 -0.169 2.613 1.202 -0.188 2.094 RESID 33 (A): 2.009 -0.222 0.206 0.784 0.220 1.414 RESID 34 (E): -1.563 0.626 -0.136 -1.275 -1.415 -0.058 RESID 35 (N): -2.741 -0.103 -1.563 0.863 1.629 -0.516 RESID 36 (F): -2.796 0.052 2.020 0.236 0.849 -0.285 RESID 37 (R): 0.384 -0.383 0.792 0.904 -0.398 0.878 RESID 38 (A): -2.510 0.015 3.383 -0.219 0.063 0.846 RESID 39 (L): 2.339 -0.168 1.235 -0.841 -0.522 0.076 RESID 40 (S): 5.138 -0.013 -1.038 1.609 -0.434 0.130 RESID 41 (T): -4.737 0.208 3.009 -0.802 0.342 -0.032 RESID 42 (G): -1.490 ----- 2.541 0.529 ----- -0.192 RESID 43 (E): -1.812 0.091 0.006 0.509 ----- -0.151 RESID 44 (K): 2.425 -0.005 1.442 0.264 -1.476 1.841 RESID 45 (G): -2.077 ----- -1.390 -1.305 ----- 0.443 RESID 46 (F): -6.266 0.436 -2.888 -2.899 1.013 -0.958 RESID 47 (G): -2.575 ----- -2.109 0.107 ----- -0.151 RESID 48 (Y): -6.934 0.039 3.365 -1.148 1.962 -1.099 RESID 49 (K): -0.290 -0.800 1.396 5.675 -2.604 0.566 RESID 50 (G): 2.749 ----- 0.749 0.470 ----- 1.260 RESID 51 (S): 0.010 -0.007 -2.417 0.587 -0.195 0.405 RESID 52 (C): -11.495 0.668 2.926 0.488 4.191 1.668 RESID 53 (F): -2.428 0.501 0.185 -0.108 2.537 -0.276 RESID 54 (H): 1.957 0.043 1.664 1.794 0.625 -0.000 RESID 55 (R): 2.177 -0.266 0.912 -0.124 1.856 -0.145 RESID 56 (I): 0.109 -0.176 0.583 1.165 -0.395 0.364 RESID 57 (I): 2.924 0.102 ----- 0.122 -1.250 -0.246 RESID 58 (P): ----- -0.064 0.372 -0.751 -0.179 ----- RESID 59 (G): 5.591 ----- -0.573 -1.221 ----- 1.347 RESID 60 (F): 0.427 0.325 1.148 -0.916 -2.034 0.686 RESID 61 (M): -6.188 0.328 2.048 -0.193 -1.306 -0.268 RESID 62 (C): -8.026 -0.031 0.633 1.034 1.675 -0.476 RESID 63 (Q): -0.134 0.552 0.244 0.429 -0.941 0.796 RESID 64 (G): -1.302 ----- 2.204 2.242 ----- -0.507 RESID 65 (G): -0.318 ----- 4.141 1.374 ----- 2.027 RESID 66 (D): 0.200 -0.351 0.405 -1.488 -4.451 1.960 RESID 67 (F): -4.562 0.258 -1.090 -4.538 -0.576 -2.229 RESID 68 (T): -9.298 0.509 2.115 -2.857 0.543 -0.628 RESID 69 (R): 0.261 0.696 ----- -2.008 4.031 -0.366 RESID 70 (H): -5.210 0.245 -0.210 -0.557 -0.298 -0.776 RESID 71 (N): -6.126 0.346 0.759 -0.872 1.839 0.158 RESID 72 (G): -3.576 ----- 2.251 -1.367 ----- 1.322 RESID 73 (T): -3.321 0.131 3.254 -0.504 -0.148 0.380 RESID 74 (G): 3.409 ----- 1.796 -0.718 ----- 0.798 RESID 75 (G): 2.910 ----- -0.697 -0.777 ----- 0.480 RESID 76 (K): -4.791 0.110 -2.560 -0.719 1.746 -0.493 RESID 77 (S): -0.056 0.609 1.578 -0.513 3.619 -0.178 RESID 78 (I): -2.484 0.039 1.243 0.501 -0.547 0.147 RESID 79 (Y): 2.705 0.228 -0.015 -2.616 -0.258 0.693 RESID 80 (G): 0.482 ----- ----- 0.506 ----- -0.568 RESID 81 (E): 1.831 -0.133 0.974 1.524 0.039 0.188 RESID 82 (K): -0.827 0.875 1.631 -1.343 0.993 0.356 RESID 83 (F): 0.247 -0.111 0.744 0.297 -0.233 0.191 RESID 84 (E): 1.087 -0.363 2.151 1.441 -1.510 0.889 RESID 85 (D): -0.282 -0.258 1.202 0.791 -0.470 0.342 RESID 86 (E): 8.313 -0.237 1.877 1.892 1.501 0.533 RESID 87 (N): -5.630 -0.237 -1.335 0.437 0.408 -0.464 RESID 88 (F): -1.864 1.035 3.810 -0.939 -0.421 0.035 RESID 89 (I): 0.129 -0.181 2.285 0.705 0.623 0.557 RESID 90 (L): -1.401 0.217 1.506 -0.211 -0.137 -0.337 RESID 91 (K): -2.953 0.304 1.135 -0.831 -0.346 -0.140 RESID 92 (H): 3.921 -0.212 3.365 0.752 -2.680 1.875 RESID 93 (T): -4.190 -0.212 2.234 1.458 1.744 0.006 RESID 94 (G): -1.365 ----- 6.251 ----- ----- 0.399 RESID 95 (P): ----- -0.499 ----- 0.051 -0.308 ----- RESID 96 (G): -1.655 ----- -0.856 -0.246 ----- 0.623 RESID 97 (I): -0.050 0.134 -0.199 -1.323 1.265 -0.836 RESID 98 (L): -1.842 0.098 0.645 0.192 -0.214 -0.456 RESID 99 (S): -2.472 0.300 2.738 -1.806 -1.242 -0.229 RESID 100 (M): 0.075 0.680 3.028 -2.023 ----- -0.441 RESID 101 (A): 0.498 -0.405 0.846 -0.943 -1.104 -0.145 RESID 102 (N): -2.035 -0.229 0.860 1.420 1.136 0.060 RESID 103 (A): 1.834 0.306 1.632 -1.472 -0.458 0.160 RESID 104 (G): 1.892 ----- ----- -1.556 ----- 0.469 RESID 105 (P): ----- -0.179 0.028 0.971 0.136 ----- RESID 106 (N): 1.835 -0.460 1.099 -0.538 -0.879 -0.147 RESID 107 (T): -1.483 0.140 1.198 -2.131 -0.626 2.611 RESID 108 (N): 0.490 0.027 -0.491 1.857 0.322 0.096 RESID 109 (G): 0.111 ----- -1.621 0.633 ----- 1.103 RESID 110 (S): 0.843 -0.182 2.686 0.658 1.010 1.186 RESID 111 (Q): 4.661 0.101 3.861 0.484 2.920 -0.092 RESID 112 (F): 4.302 0.701 -0.631 -0.447 0.822 0.042 RESID 113 (F): 1.881 0.499 2.098 -1.351 0.354 1.010 RESID 114 (I): -2.655 -0.234 2.229 0.639 0.763 0.365 RESID 115 (C): -3.045 0.278 1.233 1.968 3.512 0.689 RESID 116 (T): -2.660 0.228 3.859 -3.086 -2.272 0.639 RESID 117 (A): -1.281 -0.275 0.968 0.177 1.684 0.216 RESID 118 (K): 1.246 -0.625 0.698 0.949 1.243 0.331 RESID 119 (T): 2.841 -0.028 3.466 -1.969 -0.244 -1.306 RESID 120 (E): 0.759 -0.264 0.857 1.256 -0.137 0.469 RESID 121 (W): 0.682 0.051 1.032 2.504 -1.600 -0.726 RESID 122 (L): -0.107 0.230 -3.015 -0.253 -2.077 0.152 RESID 123 (D): 3.019 0.472 1.743 0.931 -1.885 0.309 RESID 124 (G): 1.059 ----- -1.370 -0.118 ----- 0.923 RESID 125 (K): -5.890 -0.449 -0.421 1.213 2.010 0.282 RESID 126 (H): 3.408 0.251 -0.430 -1.027 1.292 -0.864 RESID 127 (V): 4.448 0.276 0.587 0.471 0.924 0.742 RESID 128 (V): 10.299 0.113 0.139 0.700 -0.270 1.763 RESID 129 (F): -0.316 0.322 -0.243 -0.919 1.280 -0.093 RESID 130 (G): 4.357 ----- -0.196 2.803 ----- -0.113 RESID 131 (K): -6.282 0.168 0.940 -0.277 -1.216 0.378 RESID 132 (V): -3.025 0.015 1.044 0.210 0.344 0.380 RESID 133 (K): 4.725 -0.055 -0.574 0.905 -0.032 0.783 RESID 134 (E): -1.685 0.151 -0.085 -0.735 0.623 -0.276 RESID 135 (G): -3.022 ----- 2.603 0.768 ----- -0.196 RESID 136 (M): 2.846 0.430 1.549 -0.910 -2.318 0.572 RESID 137 (N): -2.272 -0.096 0.891 -0.106 -2.127 0.540 RESID 138 (I): 5.235 -0.056 0.741 -1.574 -2.193 -0.159 RESID 139 (V): 1.304 0.287 0.605 -0.509 -0.148 -0.440 RESID 140 (E): -1.325 0.003 2.484 0.780 0.915 0.343 RESID 141 (A): -1.229 0.138 2.051 -0.273 -0.518 -0.042 RESID 142 (M): 1.556 -0.495 0.665 0.998 1.495 0.198 RESID 143 (E): -4.011 -0.232 -0.175 -0.199 1.065 -0.251 RESID 144 (R): -1.838 -0.126 0.812 -0.035 -0.597 -0.255 RESID 145 (F): -1.114 0.367 0.869 -1.284 0.007 0.272 RESID 146 (G): -1.420 ----- -0.498 -0.826 ----- 0.071 RESID 147 (S): -3.645 -0.033 0.675 1.159 -0.973 0.264 RESID 148 (R): -1.153 0.074 1.041 1.336 0.067 0.030 RESID 149 (N): -2.278 0.230 1.445 -0.777 0.746 -0.238 RESID 150 (G): 1.767 ----- 0.818 0.262 ----- -0.021 RESID 151 (K): -2.183 -0.044 3.596 1.409 -1.747 -0.188 RESID 152 (T): 2.833 0.601 2.420 -0.410 0.684 0.604 RESID 153 (S): 1.882 0.066 2.106 -1.726 -0.142 0.763 RESID 154 (K): -1.150 0.173 0.053 0.503 4.244 -0.169 RESID 155 (K): -1.570 0.001 1.223 0.099 0.584 0.375 RESID 156 (I): 7.082 0.241 1.629 -1.020 -0.455 1.667 RESID 157 (T): -1.505 0.006 0.120 0.421 0.731 0.343 RESID 158 (I): -1.608 -0.126 -0.876 -0.784 0.288 0.332 RESID 159 (A): 2.534 0.095 2.711 -0.267 -0.651 0.303 RESID 160 (D): 0.134 0.007 -0.284 -0.730 0.068 0.461 RESID 161 (C): -1.499 -1.301 -0.863 -0.834 -0.738 -0.055 RESID 162 (G): -3.844 ----- -2.329 0.345 ----- -1.494 RESID 163 (Q): 1.848 1.033 0.715 -1.173 2.130 0.952 RESID 164 (L): -1.543 0.553 1.262 -0.560 3.180 0.470 DATA CS_STAT_INFO N RMS: 3.563 ppm Count: 157 Average Difference: 0.412 +/- 3.550 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 183 Average Difference: -0.113 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.788 ppm Count: 155 Average Difference: -0.988 +/- 1.495 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 162 Average Difference: 0.133 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 138 Average Difference: -0.222 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.776 ppm Count: 157 Average Difference: -0.298 +/- 0.719 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.132 -10.871 RESID 2 (V): HA 4.126 4.126 4.075 0.051 RESID 2 (V): C 176.404 176.404 175.575 0.829 RESID 2 (V): CA 61.417 61.417 62.585 -1.168 RESID 2 (V): CB 33.763 33.763 32.565 1.198 RESID 2 (V): H 8.447 8.447 8.313 0.134 RESID 3 (N): N 126.056 126.056 120.184 5.872 RESID 3 (N): HA 5.205 5.205 4.853 0.352 RESID 3 (N): CA 50.987 50.987 52.513 -1.526 RESID 3 (N): CB 38.031 38.031 38.679 -0.649 RESID 3 (N): H 8.666 8.666 8.156 0.510 RESID 4 (P): HA 4.818 4.818 4.481 0.337 RESID 4 (P): C 176.242 176.242 175.836 0.406 RESID 4 (P): CA 62.832 62.832 62.887 -0.055 RESID 4 (P): CB 33.162 33.162 32.209 0.953 RESID 5 (T): N 115.265 115.265 121.276 -6.011 RESID 5 (T): HA 5.759 5.759 5.080 0.679 RESID 5 (T): C 176.483 176.483 174.085 2.398 RESID 5 (T): CA 60.867 60.867 62.116 -1.249 RESID 5 (T): CB 71.050 71.050 70.306 0.744 RESID 5 (T): H 8.787 8.787 8.140 0.647 RESID 6 (V): N 120.640 120.640 122.670 -2.030 RESID 6 (V): HA 5.379 5.379 4.523 0.856 RESID 6 (V): C 174.710 174.710 174.206 0.504 RESID 6 (V): CA 58.881 58.881 60.261 -1.379 RESID 6 (V): CB 36.180 36.180 33.020 3.160 RESID 6 (V): H 8.805 8.805 8.748 0.057 RESID 7 (F): N 119.359 119.359 128.126 -8.767 RESID 7 (F): HA 5.948 5.948 5.271 0.677 RESID 7 (F): C 173.634 173.634 173.566 0.068 RESID 7 (F): CA 55.925 55.925 55.867 0.058 RESID 7 (F): CB 43.166 43.166 41.858 1.308 RESID 7 (F): H 8.995 8.995 8.403 0.592 RESID 8 (F): N 117.097 117.097 124.307 -7.210 RESID 8 (F): HA 5.367 5.367 5.205 0.162 RESID 8 (F): C 176.000 176.000 174.080 1.920 RESID 8 (F): CA 53.460 53.460 55.382 -1.922 RESID 8 (F): CB 42.791 42.791 43.411 -0.620 RESID 8 (F): H 9.571 9.571 8.675 0.896 RESID 9 (D): N 124.287 124.287 121.959 2.328 RESID 9 (D): HA 5.585 5.585 5.107 0.478 RESID 9 (D): C 176.286 176.286 175.173 1.113 RESID 9 (D): CA 54.831 54.831 53.860 0.971 RESID 9 (D): CB 41.366 41.366 42.832 -1.466 RESID 9 (D): H 9.301 9.301 8.746 0.555 RESID 10 (I): N 124.286 124.286 124.484 -0.198 RESID 10 (I): HA 5.213 5.213 4.538 0.675 RESID 10 (I): C 177.031 177.031 174.742 2.289 RESID 10 (I): CA 58.233 58.233 59.097 -0.864 RESID 10 (I): CB 37.769 37.769 36.362 1.407 RESID 10 (I): H 9.059 9.059 8.488 0.571 RESID 11 (A): N 132.503 132.503 131.680 0.823 RESID 11 (A): HA 5.216 5.216 4.956 0.260 RESID 11 (A): C 175.928 175.928 175.742 0.186 RESID 11 (A): CA 50.948 50.948 50.190 0.758 RESID 11 (A): CB 22.804 22.804 21.927 0.877 RESID 11 (A): H 9.642 9.642 8.591 1.051 RESID 12 (V): N 118.551 118.551 125.205 -6.654 RESID 12 (V): HA 4.578 4.578 3.946 0.632 RESID 12 (V): C 177.347 177.347 175.812 1.535 RESID 12 (V): CA 60.457 60.457 61.993 -1.536 RESID 12 (V): CB 33.301 33.301 31.256 2.045 RESID 12 (V): H 8.984 8.984 8.378 0.606 RESID 13 (D): N 131.009 131.009 128.658 2.351 RESID 13 (D): HA 4.359 4.359 4.210 0.149 RESID 13 (D): C 176.795 176.795 176.298 0.497 RESID 13 (D): CA 55.880 55.880 55.495 0.385 RESID 13 (D): CB 39.999 39.999 39.309 0.690 RESID 13 (D): H 9.868 9.868 9.103 0.765 RESID 14 (G): N 101.848 101.848 103.549 -1.701 RESID 14 (G): C 174.700 174.700 174.563 0.137 RESID 14 (G): CA 45.303 45.303 45.075 0.228 RESID 14 (G): H 8.578 8.578 8.590 -0.012 RESID 15 (E): N 123.331 123.331 122.675 0.656 RESID 15 (E): HA 4.891 4.891 4.675 0.216 RESID 15 (E): CA 52.932 52.932 52.958 -0.026 RESID 15 (E): CB 30.468 30.468 29.455 1.013 RESID 15 (E): H 8.086 8.086 7.640 0.446 RESID 16 (P): HA 4.240 4.240 4.378 -0.138 RESID 16 (P): C 177.072 177.072 176.161 0.911 RESID 16 (P): CA 64.838 64.838 62.878 1.960 RESID 16 (P): CB 32.368 32.368 31.819 0.549 RESID 17 (L): N 126.051 126.051 126.713 -0.662 RESID 17 (L): HA 4.739 4.739 4.326 0.413 RESID 17 (L): C 176.975 176.975 176.554 0.421 RESID 17 (L): CA 55.511 55.511 55.903 -0.392 RESID 17 (L): CB 44.257 44.257 43.112 1.145 RESID 17 (L): H 9.237 9.237 8.554 0.683 RESID 18 (G): N 102.496 102.496 105.159 -2.663 RESID 18 (G): C 170.997 170.997 171.547 -0.550 RESID 18 (G): CA 44.713 44.713 44.845 -0.132 RESID 18 (G): H 7.303 7.303 7.522 -0.219 RESID 19 (R): N 121.330 121.330 119.680 1.650 RESID 19 (R): HA 5.665 5.665 4.909 0.756 RESID 19 (R): C 176.011 176.011 175.224 0.787 RESID 19 (R): CA 55.106 55.106 55.441 -0.335 RESID 19 (R): CB 33.587 33.587 32.916 0.671 RESID 19 (R): H 8.348 8.348 8.392 -0.044 RESID 20 (V): N 126.859 126.859 124.989 1.870 RESID 20 (V): HA 4.650 4.650 4.553 0.097 RESID 20 (V): C 174.836 174.836 174.216 0.620 RESID 20 (V): CA 59.966 59.966 60.808 -0.842 RESID 20 (V): CB 35.034 35.034 35.105 -0.071 RESID 20 (V): H 9.400 9.400 8.563 0.837 RESID 21 (S): N 120.319 120.319 121.750 -1.431 RESID 21 (S): HA 5.565 5.565 5.198 0.367 RESID 21 (S): C 174.694 174.694 173.359 1.335 RESID 21 (S): CA 55.462 55.462 56.798 -1.336 RESID 21 (S): CB 66.546 66.546 64.426 2.120 RESID 21 (S): H 8.791 8.791 8.604 0.187 RESID 22 (F): N 119.239 119.239 124.580 -5.341 RESID 22 (F): HA 5.279 5.279 5.090 0.189 RESID 22 (F): C 176.190 176.190 175.439 0.751 RESID 22 (F): CA 55.882 55.882 56.577 -0.695 RESID 22 (F): CB 42.673 42.673 40.303 2.370 RESID 22 (F): H 9.553 9.553 9.323 0.230 RESID 23 (E): N 123.308 123.308 125.129 -1.821 RESID 23 (E): HA 4.797 4.797 4.286 0.511 RESID 23 (E): C 175.673 175.673 175.799 -0.126 RESID 23 (E): CA 55.119 55.119 55.633 -0.514 RESID 23 (E): CB 32.058 32.058 29.983 2.075 RESID 23 (E): H 8.791 8.791 8.816 -0.025 RESID 24 (L): N 122.539 122.539 127.390 -4.851 RESID 24 (L): HA 4.749 4.749 4.882 -0.133 RESID 24 (L): C 178.229 178.229 177.400 0.829 RESID 24 (L): CA 51.899 51.899 54.077 -2.178 RESID 24 (L): CB 43.248 43.248 42.689 0.559 RESID 24 (L): H 8.198 8.198 8.541 -0.343 RESID 25 (F): N 124.715 124.715 122.985 1.730 RESID 25 (F): HA 5.171 5.171 4.940 0.231 RESID 25 (F): C 177.485 177.485 175.512 1.973 RESID 25 (F): CA 54.699 54.699 56.858 -2.159 RESID 25 (F): CB 36.100 36.100 36.841 -0.741 RESID 25 (F): H 8.864 8.864 9.390 -0.526 RESID 26 (A): N 128.663 128.663 124.129 4.534 RESID 26 (A): HA 3.838 3.838 4.409 -0.571 RESID 26 (A): C 177.291 177.291 178.446 -1.155 RESID 26 (A): CA 54.316 54.316 54.456 -0.140 RESID 26 (A): CB 19.002 19.002 18.897 0.105 RESID 26 (A): H 8.480 8.480 7.654 0.826 RESID 27 (D): N 114.191 114.191 116.525 -2.334 RESID 27 (D): HA 4.197 4.197 4.456 -0.259 RESID 27 (D): C 177.976 177.976 177.226 0.750 RESID 27 (D): CA 55.410 55.410 56.269 -0.859 RESID 27 (D): CB 38.821 38.821 40.296 -1.475 RESID 27 (D): H 9.145 9.145 8.688 0.457 RESID 28 (K): N 118.107 118.107 118.928 -0.821 RESID 28 (K): HA 4.599 4.599 4.409 0.190 RESID 28 (K): C 177.840 177.840 177.431 0.409 RESID 28 (K): CA 56.262 56.262 57.638 -1.376 RESID 28 (K): CB 36.006 36.006 34.860 1.146 RESID 28 (K): H 7.569 7.569 7.669 -0.100 RESID 29 (V): N 114.551 114.551 115.809 -1.258 RESID 29 (V): HA 4.487 4.487 4.702 -0.215 RESID 29 (V): CA 58.309 58.309 58.618 -0.309 RESID 29 (V): CB 32.078 32.078 31.461 0.617 RESID 29 (V): H 8.364 8.364 8.196 0.168 RESID 30 (P): HA 4.450 4.450 4.314 0.136 RESID 30 (P): C 181.892 181.892 178.896 2.996 RESID 30 (P): CA 66.227 66.227 66.128 0.099 RESID 30 (P): CB 31.547 31.547 32.017 -0.470 RESID 31 (K): N 123.785 123.785 118.449 5.336 RESID 31 (K): HA 4.105 4.105 4.083 0.022 RESID 31 (K): C 182.749 182.749 179.045 3.704 RESID 31 (K): CA 61.057 61.057 60.031 1.026 RESID 31 (K): CB 32.468 32.468 31.977 0.491 RESID 31 (K): H 10.684 10.684 7.979 2.705 RESID 32 (T): N 124.002 124.002 114.451 9.551 RESID 32 (T): HA 4.034 4.034 4.422 -0.388 RESID 32 (T): C 178.673 178.673 176.022 2.651 RESID 32 (T): CA 67.526 67.526 66.147 1.379 RESID 32 (T): CB 68.705 68.705 68.802 -0.097 RESID 32 (T): H 10.320 10.320 8.180 2.140 RESID 33 (A): N 125.616 125.616 123.317 2.299 RESID 33 (A): HA 4.092 4.092 4.206 -0.114 RESID 33 (A): C 179.174 179.174 178.637 0.537 RESID 33 (A): CA 55.972 55.972 54.552 1.420 RESID 33 (A): CB 18.414 18.414 18.582 -0.168 RESID 33 (A): H 9.311 9.311 8.040 1.271 RESID 34 (E): N 117.376 117.376 119.672 -2.296 RESID 34 (E): HA 4.556 4.556 3.870 0.686 RESID 34 (E): C 178.418 178.418 178.270 0.148 RESID 34 (E): CA 58.238 58.238 59.507 -1.269 RESID 34 (E): CB 28.181 28.181 29.641 -1.460 RESID 34 (E): H 8.069 8.069 8.284 -0.215 RESID 35 (N): N 115.722 115.722 118.842 -3.120 RESID 35 (N): HA 4.108 4.108 4.199 -0.091 RESID 35 (N): C 175.568 175.568 177.018 -1.450 RESID 35 (N): CA 56.768 56.768 56.324 0.444 RESID 35 (N): CB 39.644 39.644 37.931 1.712 RESID 35 (N): H 7.193 7.193 7.931 -0.738 RESID 36 (F): N 117.929 117.929 119.571 -1.642 RESID 36 (F): HA 4.158 4.158 4.123 0.035 RESID 36 (F): C 179.707 179.707 177.498 2.209 RESID 36 (F): CA 61.589 61.589 60.810 0.779 RESID 36 (F): CB 39.948 39.948 38.877 1.071 RESID 36 (F): H 7.065 7.065 7.321 -0.256 RESID 37 (R): N 121.048 121.048 119.926 1.122 RESID 37 (R): HA 3.685 3.685 3.772 -0.087 RESID 37 (R): C 179.000 179.000 177.919 1.081 RESID 37 (R): CA 60.515 60.515 59.817 0.698 RESID 37 (R): CB 29.880 29.880 30.175 -0.295 RESID 37 (R): H 8.975 8.975 8.124 0.851 RESID 38 (A): N 119.232 119.232 121.718 -2.486 RESID 38 (A): HA 4.126 4.126 4.134 -0.008 RESID 38 (A): C 183.365 183.365 179.984 3.381 RESID 38 (A): CA 54.477 54.477 54.595 -0.118 RESID 38 (A): CB 18.405 18.405 18.422 -0.017 RESID 38 (A): H 8.741 8.741 7.877 0.864 RESID 39 (L): N 120.723 120.723 118.432 2.291 RESID 39 (L): HA 3.800 3.800 3.801 -0.001 RESID 39 (L): C 180.481 180.481 178.727 1.754 RESID 39 (L): CA 57.268 57.268 57.556 -0.288 RESID 39 (L): CB 41.218 41.218 41.555 -0.337 RESID 39 (L): H 8.212 8.212 7.868 0.344 RESID 40 (S): N 119.210 119.210 114.881 4.329 RESID 40 (S): HA 4.341 4.341 4.239 0.102 RESID 40 (S): C 175.380 175.380 176.214 -0.834 RESID 40 (S): CA 62.924 62.924 61.632 1.292 RESID 40 (S): CB 62.992 62.992 62.852 0.140 RESID 40 (S): H 7.938 7.938 7.988 -0.050 RESID 41 (T): N 108.556 108.556 109.814 -1.258 RESID 41 (T): HA 4.508 4.508 4.207 0.301 RESID 41 (T): C 179.088 179.088 176.187 2.901 RESID 41 (T): CA 62.492 62.492 63.129 -0.637 RESID 41 (T): CB 69.663 69.663 69.255 0.408 RESID 41 (T): H 8.017 8.017 7.729 0.288 RESID 42 (G): N 108.433 108.433 110.371 -1.938 RESID 42 (G): C 178.676 178.676 175.758 2.918 RESID 42 (G): CA 45.840 45.840 45.301 0.539 RESID 42 (G): H 7.621 7.621 7.706 -0.085 RESID 43 (E): N 118.777 118.777 120.525 -1.748 RESID 43 (E): HA 4.171 4.171 4.047 0.124 RESID 43 (E): C 177.458 177.458 177.377 0.081 RESID 43 (E): CA 58.580 58.580 58.145 0.435 RESID 43 (E): H 8.049 8.049 8.241 -0.192 RESID 44 (K): N 118.526 118.526 115.831 2.695 RESID 44 (K): HA 4.342 4.342 4.287 0.055 RESID 44 (K): C 177.590 177.590 176.361 1.229 RESID 44 (K): CA 54.405 54.405 54.365 0.040 RESID 44 (K): CB 30.488 30.488 32.181 -1.693 RESID 44 (K): H 9.123 9.123 7.244 1.879 RESID 45 (G): N 105.553 105.553 107.983 -2.430 RESID 45 (G): C 173.518 173.518 174.860 -1.342 RESID 45 (G): CA 44.612 44.612 45.922 -1.310 RESID 45 (G): H 7.970 7.970 7.555 0.415 RESID 46 (F): N 113.753 113.753 120.160 -6.407 RESID 46 (F): HA 4.678 4.678 4.253 0.425 RESID 46 (F): C 173.684 173.684 176.682 -2.998 RESID 46 (F): CA 54.077 54.077 57.217 -3.140 RESID 46 (F): CB 39.658 39.658 38.895 0.763 RESID 46 (F): H 6.469 6.469 7.270 -0.801 RESID 47 (G): N 104.722 104.722 106.608 -1.886 RESID 47 (G): C 172.446 172.446 174.845 -2.399 RESID 47 (G): CA 45.601 45.601 45.482 0.119 RESID 47 (G): H 7.756 7.756 7.947 -0.191 RESID 48 (Y): N 113.796 113.796 120.130 -6.334 RESID 48 (Y): HA 4.270 4.270 4.157 0.113 RESID 48 (Y): C 178.924 178.924 175.741 3.183 RESID 48 (Y): CA 57.365 57.365 58.489 -1.124 RESID 48 (Y): CB 38.832 38.832 37.243 1.589 RESID 48 (Y): H 6.948 6.948 7.839 -0.891 RESID 49 (K): N 124.858 124.858 125.698 -0.840 RESID 49 (K): HA 3.655 3.655 4.394 -0.739 RESID 49 (K): C 178.388 178.388 176.961 1.427 RESID 49 (K): CA 61.018 61.018 55.516 5.502 RESID 49 (K): CB 31.484 31.484 32.740 -1.256 RESID 49 (K): H 8.493 8.493 8.277 0.216 RESID 50 (G): N 117.833 117.833 115.430 2.403 RESID 50 (G): C 175.259 175.259 174.235 1.024 RESID 50 (G): CA 45.495 45.495 44.884 0.611 RESID 50 (G): H 9.509 9.509 8.400 1.109 RESID 51 (S): N 116.413 116.413 117.005 -0.592 RESID 51 (S): HA 4.516 4.516 4.288 0.228 RESID 51 (S): C 172.808 172.808 174.844 -2.036 RESID 51 (S): CA 59.043 59.043 59.407 -0.364 RESID 51 (S): CB 63.781 63.781 63.114 0.667 RESID 51 (S): H 8.436 8.436 8.080 0.356 RESID 52 (C): N 115.156 115.156 126.966 -11.810 RESID 52 (C): HA 5.932 5.932 4.777 1.155 RESID 52 (C): C 177.437 177.437 174.003 3.434 RESID 52 (C): CA 55.998 55.998 57.102 -1.104 RESID 52 (C): CB 31.953 31.953 27.900 4.053 RESID 52 (C): H 9.875 9.875 8.239 1.636 RESID 53 (F): N 123.068 123.068 128.925 -5.857 RESID 53 (F): HA 4.899 4.899 4.391 0.508 RESID 53 (F): C 175.886 175.886 175.286 0.600 RESID 53 (F): CA 58.389 58.389 58.807 -0.418 RESID 53 (F): CB 39.535 39.535 37.974 1.561 RESID 53 (F): H 8.732 8.732 8.736 -0.004 RESID 54 (H): N 120.227 120.227 117.529 2.698 RESID 54 (H): HA 4.763 4.763 4.941 -0.178 RESID 54 (H): C 176.409 176.409 174.254 2.155 RESID 54 (H): CA 57.323 57.323 54.749 2.574 RESID 54 (H): CB 31.542 31.542 31.348 0.194 RESID 54 (H): H 7.696 7.696 7.782 -0.086 RESID 55 (R): N 123.202 123.202 120.792 2.410 RESID 55 (R): HA 5.118 5.118 5.169 -0.051 RESID 55 (R): C 174.511 174.511 173.443 1.068 RESID 55 (R): CA 54.913 54.913 55.883 -0.970 RESID 55 (R): CB 33.805 33.805 32.190 1.615 RESID 55 (R): H 7.089 7.089 7.379 -0.290 RESID 56 (I): N 126.621 126.621 125.346 1.275 RESID 56 (I): HA 4.659 4.659 4.648 0.011 RESID 56 (I): C 174.633 174.633 173.981 0.652 RESID 56 (I): CA 61.585 61.585 60.491 1.094 RESID 56 (I): CB 41.452 41.452 42.577 -1.125 RESID 56 (I): H 9.201 9.201 8.085 1.116 RESID 57 (I): N 127.965 127.965 125.203 2.762 RESID 57 (I): HA 5.248 5.248 5.296 -0.048 RESID 57 (I): CA 57.685 57.685 57.494 0.191 RESID 57 (I): CB 40.236 40.236 40.793 -0.557 RESID 57 (I): H 8.753 8.753 8.705 0.048 RESID 58 (P): HA 4.382 4.382 4.416 -0.034 RESID 58 (P): C 178.669 178.669 177.703 0.966 RESID 58 (P): CA 63.086 63.086 63.068 0.018 RESID 58 (P): CB 31.996 31.996 31.585 0.411 RESID 59 (G): N 114.176 114.176 112.614 1.562 RESID 59 (G): C 173.281 173.281 173.421 -0.140 RESID 59 (G): CA 45.259 45.259 45.867 -0.608 RESID 59 (G): H 9.752 9.752 8.829 0.923 RESID 60 (F): N 119.241 119.241 118.218 1.023 RESID 60 (F): HA 5.153 5.153 4.826 0.327 RESID 60 (F): C 174.401 174.401 172.911 1.490 RESID 60 (F): CA 56.867 56.867 58.059 -1.192 RESID 60 (F): CB 39.954 39.954 41.368 -1.414 RESID 60 (F): H 8.196 8.196 7.814 0.382 RESID 61 (M): N 111.262 111.262 117.017 -5.755 RESID 61 (M): HA 5.369 5.369 4.904 0.465 RESID 61 (M): C 175.163 175.163 173.097 2.066 RESID 61 (M): CA 55.062 55.062 55.133 -0.071 RESID 61 (M): CB 35.010 35.010 36.673 -1.663 RESID 61 (M): H 8.128 8.128 8.228 -0.100 RESID 62 (C): N 114.848 114.848 121.301 -6.453 RESID 62 (C): HA 4.941 4.941 4.938 0.003 RESID 62 (C): C 174.075 174.075 172.895 1.180 RESID 62 (C): CA 57.485 57.485 56.609 0.876 RESID 62 (C): CB 30.392 30.392 28.598 1.794 RESID 62 (C): H 8.501 8.501 8.761 -0.260 RESID 63 (Q): N 126.854 126.854 126.621 0.233 RESID 63 (Q): HA 5.410 5.410 5.010 0.400 RESID 63 (Q): C 175.024 175.024 174.357 0.667 RESID 63 (Q): CA 54.691 54.691 54.224 0.467 RESID 63 (Q): CB 30.529 30.529 32.493 -1.964 RESID 63 (Q): H 9.671 9.671 8.357 1.314 RESID 64 (G): N 110.745 110.745 110.039 0.706 RESID 64 (G): C 174.113 174.113 171.573 2.540 RESID 64 (G): CA 44.788 44.788 42.714 2.074 RESID 64 (G): H 7.401 7.401 8.241 -0.840 RESID 65 (G): N 105.815 105.815 104.683 1.132 RESID 65 (G): C 176.175 176.175 171.976 4.199 RESID 65 (G): CA 46.659 46.659 45.466 1.193 RESID 65 (G): H 9.265 9.265 7.494 1.771 RESID 66 (D): N 123.911 123.911 120.975 2.936 RESID 66 (D): HA 4.337 4.337 4.784 -0.447 RESID 66 (D): C 177.105 177.105 176.540 0.565 RESID 66 (D): CA 51.592 51.592 52.812 -1.220 RESID 66 (D): CB 38.926 38.926 43.070 -4.144 RESID 66 (D): H 9.950 9.950 7.996 1.954 RESID 67 (F): N 116.285 116.285 118.839 -2.554 RESID 67 (F): HA 4.655 4.655 4.609 0.046 RESID 67 (F): C 175.240 175.240 175.838 -0.598 RESID 67 (F): CA 55.683 55.683 58.928 -3.245 RESID 67 (F): CB 39.480 39.480 40.031 -0.551 RESID 67 (F): H 6.660 6.660 8.646 -1.986 RESID 68 (T): N 109.280 109.280 119.122 -9.842 RESID 68 (T): HA 4.692 4.692 4.140 0.552 RESID 68 (T): C 176.514 176.514 174.332 2.182 RESID 68 (T): CA 61.962 61.962 64.503 -2.541 RESID 68 (T): CB 68.922 68.922 68.247 0.675 RESID 68 (T): H 7.400 7.400 7.907 -0.507 RESID 69 (R): N 122.125 122.125 122.773 -0.648 RESID 69 (R): HA 4.421 4.421 3.775 0.646 RESID 69 (R): CA 55.265 55.265 56.940 -1.675 RESID 69 (R): CB 31.727 31.727 27.602 4.125 RESID 69 (R): H 8.719 8.719 9.022 -0.303 RESID 70 (H): N 111.574 111.574 119.455 -7.881 RESID 70 (H): HA 4.451 4.451 3.987 0.464 RESID 70 (H): C 175.306 175.306 175.208 0.098 RESID 70 (H): CA 57.193 57.193 58.950 -1.757 RESID 70 (H): CB 28.587 28.587 29.579 -0.992 RESID 70 (H): H 6.865 6.865 7.569 -0.704 RESID 71 (N): N 112.710 112.710 117.432 -4.722 RESID 71 (N): HA 4.673 4.673 4.380 0.293 RESID 71 (N): C 176.752 176.752 175.904 0.848 RESID 71 (N): CA 52.366 52.366 53.313 -0.947 RESID 71 (N): CB 39.036 39.036 37.496 1.540 RESID 71 (N): H 7.594 7.594 7.998 -0.404 RESID 72 (G): N 110.452 110.452 114.593 -4.141 RESID 72 (G): C 176.669 176.669 174.308 2.361 RESID 72 (G): CA 44.887 44.887 46.206 -1.319 RESID 72 (G): H 9.642 9.642 8.226 1.416 RESID 73 (T): N 112.024 112.024 115.369 -3.345 RESID 73 (T): HA 4.541 4.541 4.429 0.112 RESID 73 (T): C 176.905 176.905 173.257 3.648 RESID 73 (T): CA 62.235 62.235 63.029 -0.794 RESID 73 (T): CB 70.677 70.677 70.928 -0.251 RESID 73 (T): H 7.967 7.967 7.442 0.525 RESID 74 (G): N 113.872 113.872 110.837 3.035 RESID 74 (G): C 176.149 176.149 174.449 1.700 RESID 74 (G): CA 45.126 45.126 45.867 -0.742 RESID 74 (G): H 8.711 8.711 7.952 0.759 RESID 75 (G): N 109.032 109.032 107.091 1.941 RESID 75 (G): C 173.012 173.012 174.049 -1.037 RESID 75 (G): CA 43.371 43.371 44.346 -0.975 RESID 75 (G): H 8.117 8.117 7.573 0.544 RESID 76 (K): N 115.705 115.705 119.257 -3.552 RESID 76 (K): HA 4.623 4.623 4.798 -0.175 RESID 76 (K): C 173.512 173.512 177.012 -3.500 RESID 76 (K): CA 55.975 55.975 56.358 -0.384 RESID 76 (K): CB 34.648 34.648 32.857 1.791 RESID 76 (K): H 7.034 7.034 7.766 -0.732 RESID 77 (S): N 114.354 114.354 115.226 -0.872 RESID 77 (S): HA 5.240 5.240 4.558 0.682 RESID 77 (S): C 176.746 176.746 175.035 1.711 RESID 77 (S): CA 57.077 57.077 57.577 -0.500 RESID 77 (S): CB 69.863 69.863 65.409 4.454 RESID 77 (S): H 7.793 7.793 8.139 -0.346 RESID 78 (I): N 111.394 111.394 114.543 -3.149 RESID 78 (I): HA 4.208 4.208 4.251 -0.043 RESID 78 (I): C 176.973 176.973 176.575 0.398 RESID 78 (I): CA 63.675 63.675 62.838 0.837 RESID 78 (I): CB 37.434 37.434 37.984 -0.550 RESID 78 (I): H 8.584 8.584 8.424 0.160 RESID 79 (Y): N 120.757 120.757 119.087 1.670 RESID 79 (Y): HA 4.718 4.718 4.385 0.333 RESID 79 (Y): C 176.316 176.316 176.361 -0.045 RESID 79 (Y): CA 56.216 56.216 59.499 -3.283 RESID 79 (Y): CB 38.891 38.891 39.087 -0.196 RESID 79 (Y): H 8.058 8.058 7.738 0.320 RESID 80 (G): N 106.521 106.521 105.523 0.998 RESID 80 (G): CA 46.021 46.021 45.282 0.739 RESID 80 (G): H 7.152 7.152 7.539 -0.387 RESID 81 (E): N 122.638 122.638 120.209 2.429 RESID 81 (E): HA 4.008 4.008 4.087 -0.079 RESID 81 (E): C 176.729 176.729 175.749 0.980 RESID 81 (E): CA 60.602 60.602 59.282 1.320 RESID 81 (E): CB 29.927 29.927 29.804 0.123 RESID 81 (E): H 8.884 8.884 8.523 0.361 RESID 82 (K): N 112.369 112.369 113.285 -0.916 RESID 82 (K): HA 5.577 5.577 4.711 0.866 RESID 82 (K): C 176.495 176.495 174.980 1.515 RESID 82 (K): CA 53.906 53.906 55.351 -1.445 RESID 82 (K): CB 36.614 36.614 35.770 0.844 RESID 82 (K): H 7.845 7.845 7.502 0.343 RESID 83 (F): N 116.638 116.638 115.198 1.440 RESID 83 (F): HA 5.000 5.000 4.913 0.087 RESID 83 (F): C 174.501 174.501 172.602 1.899 RESID 83 (F): CA 56.032 56.032 56.472 -0.440 RESID 83 (F): CB 41.258 41.258 41.364 -0.106 RESID 83 (F): H 9.184 9.184 9.124 0.060 RESID 84 (E): N 119.642 119.642 118.633 1.009 RESID 84 (E): HA 3.862 3.862 4.115 -0.253 RESID 84 (E): C 177.248 177.248 174.806 2.442 RESID 84 (E): CA 56.452 56.452 54.224 2.228 RESID 84 (E): CB 29.329 29.329 31.140 -1.811 RESID 84 (E): H 9.294 9.294 8.226 1.068 RESID 85 (D): N 118.870 118.870 120.534 -1.664 RESID 85 (D): HA 4.285 4.285 4.418 -0.133 RESID 85 (D): C 177.100 177.100 177.024 0.076 RESID 85 (D): CA 54.486 54.486 54.002 0.484 RESID 85 (D): CB 40.954 40.954 41.449 -0.495 RESID 85 (D): H 8.609 8.609 8.135 0.474 RESID 86 (E): N 131.636 131.636 124.483 7.153 RESID 86 (E): HA 3.851 3.851 4.050 -0.199 RESID 86 (E): C 177.266 177.266 175.952 1.314 RESID 86 (E): CA 60.354 60.354 59.006 1.348 RESID 86 (E): CB 31.877 31.877 30.517 1.361 RESID 86 (E): H 9.474 9.474 8.561 0.913 RESID 87 (N): N 106.916 106.916 112.849 -5.933 RESID 87 (N): HA 4.187 4.187 4.710 -0.523 RESID 87 (N): C 171.751 171.751 174.658 -2.907 RESID 87 (N): CA 52.828 52.828 52.389 0.439 RESID 87 (N): CB 39.490 39.490 39.038 0.452 RESID 87 (N): H 7.084 7.084 7.924 -0.840 RESID 88 (F): N 113.116 113.116 118.977 -5.861 RESID 88 (F): HA 5.964 5.964 4.738 1.226 RESID 88 (F): C 178.688 178.688 175.288 3.400 RESID 88 (F): CA 55.847 55.847 57.630 -1.783 RESID 88 (F): CB 38.876 38.876 37.260 1.616 RESID 88 (F): H 8.356 8.356 8.849 -0.493 RESID 89 (I): N 119.794 119.794 119.344 0.450 RESID 89 (I): HA 3.726 3.726 3.941 -0.215 RESID 89 (I): C 178.596 178.596 176.300 2.296 RESID 89 (I): CA 64.996 64.996 63.738 1.258 RESID 89 (I): CB 39.000 39.000 38.479 0.521 RESID 89 (I): H 8.314 8.314 7.441 0.873 RESID 90 (L): N 117.361 117.361 120.599 -3.238 RESID 90 (L): HA 4.516 4.516 4.306 0.210 RESID 90 (L): C 177.345 177.345 175.700 1.645 RESID 90 (L): CA 54.196 54.196 53.977 0.219 RESID 90 (L): CB 42.100 42.100 40.918 1.182 RESID 90 (L): H 7.777 7.777 8.175 -0.398 RESID 91 (K): N 119.096 119.096 123.075 -3.979 RESID 91 (K): HA 4.635 4.635 4.680 -0.045 RESID 91 (K): C 177.296 177.296 176.117 1.179 RESID 91 (K): CA 54.689 54.689 54.862 -0.173 RESID 91 (K): CB 34.841 34.841 34.355 0.486 RESID 91 (K): H 8.086 8.086 8.347 -0.261 RESID 92 (H): N 122.578 122.578 120.290 2.288 RESID 92 (H): HA 4.408 4.408 4.621 -0.213 RESID 92 (H): C 178.794 178.794 174.257 4.537 RESID 92 (H): CA 56.886 56.886 56.638 0.248 RESID 92 (H): CB 26.041 26.041 28.243 -2.202 RESID 92 (H): H 10.736 10.736 8.871 1.865 RESID 93 (T): N 110.479 110.479 115.914 -5.435 RESID 93 (T): HA 4.056 4.056 4.421 -0.365 RESID 93 (T): C 176.456 176.456 172.947 3.509 RESID 93 (T): CA 63.324 63.324 61.159 2.165 RESID 93 (T): CB 69.416 69.416 69.196 0.220 RESID 93 (T): H 7.315 7.315 7.617 -0.302 RESID 94 (G): N 107.272 107.272 108.897 -1.625 RESID 94 (G): C 178.117 178.117 171.583 6.534 RESID 94 (G): H 7.530 7.530 7.423 0.107 RESID 95 (P): HA 3.856 3.856 4.624 -0.768 RESID 95 (P): CA 62.687 62.687 62.191 0.496 RESID 95 (P): CB 32.137 32.137 33.346 -1.209 RESID 96 (G): N 110.210 110.210 109.926 0.284 RESID 96 (G): C 174.025 174.025 174.936 -0.911 RESID 96 (G): CA 45.068 45.068 45.653 -0.585 RESID 96 (G): H 9.305 9.305 8.100 1.205 RESID 97 (I): N 121.517 121.517 121.936 -0.419 RESID 97 (I): HA 4.173 4.173 3.959 0.214 RESID 97 (I): C 174.196 174.196 174.940 -0.744 RESID 97 (I): CA 59.398 59.398 60.458 -1.060 RESID 97 (I): CB 37.922 37.922 35.545 2.377 RESID 97 (I): H 6.826 6.826 7.786 -0.960 RESID 98 (L): N 128.948 128.948 131.934 -2.986 RESID 98 (L): HA 5.010 5.010 4.811 0.199 RESID 98 (L): C 175.316 175.316 174.694 0.622 RESID 98 (L): CA 53.350 53.350 53.545 -0.195 RESID 98 (L): CB 43.813 43.813 43.295 0.518 RESID 98 (L): H 7.907 7.907 8.181 -0.274 RESID 99 (S): N 118.834 118.834 119.983 -1.149 RESID 99 (S): HA 5.346 5.346 3.778 1.568 RESID 99 (S): C 175.732 175.732 172.655 3.077 RESID 99 (S): CA 55.011 55.011 55.685 -0.674 RESID 99 (S): CB 65.370 65.370 65.553 -0.183 RESID 99 (S): H 8.307 8.307 8.222 0.085 RESID 100 (M): N 123.079 123.079 120.989 2.090 RESID 100 (M): HA 5.338 5.338 4.722 0.616 RESID 100 (M): C 178.920 178.920 176.826 2.094 RESID 100 (M): CA 53.853 53.853 55.927 -2.074 RESID 100 (M): H 8.563 8.563 8.700 -0.137 RESID 101 (A): N 126.225 126.225 125.335 0.890 RESID 101 (A): HA 4.362 4.362 4.737 -0.375 RESID 101 (A): C 176.471 176.471 176.371 0.100 RESID 101 (A): CA 51.743 51.743 52.764 -1.021 RESID 101 (A): CB 19.619 19.619 19.527 0.092 RESID 101 (A): H 8.114 8.114 8.509 -0.395 RESID 102 (N): N 113.398 113.398 115.328 -1.930 RESID 102 (N): HA 4.647 4.647 4.942 -0.295 RESID 102 (N): C 174.740 174.740 174.097 0.643 RESID 102 (N): CA 54.102 54.102 52.950 1.153 RESID 102 (N): CB 40.597 40.597 40.340 0.257 RESID 102 (N): H 8.062 8.062 8.396 -0.334 RESID 103 (A): N 123.487 123.487 120.643 2.844 RESID 103 (A): HA 4.868 4.868 4.633 0.235 RESID 103 (A): C 177.823 177.823 176.104 1.719 RESID 103 (A): CA 50.380 50.380 51.695 -1.315 RESID 103 (A): CB 19.295 19.295 19.719 -0.424 RESID 103 (A): H 8.822 8.822 8.417 0.405 RESID 104 (G): N 109.271 109.271 107.479 1.792 RESID 104 (G): CA 43.559 43.559 45.040 -1.481 RESID 104 (G): H 8.181 8.181 7.701 0.480 RESID 105 (P): HA 4.385 4.385 4.446 -0.061 RESID 105 (P): C 177.209 177.209 176.586 0.623 RESID 105 (P): CA 63.976 63.976 63.286 0.690 RESID 105 (P): CB 32.136 32.136 32.005 0.131 RESID 106 (N): N 119.146 119.146 118.537 0.609 RESID 106 (N): HA 4.052 4.052 4.332 -0.280 RESID 106 (N): C 175.857 175.857 174.801 1.056 RESID 106 (N): CA 54.279 54.279 54.740 -0.461 RESID 106 (N): CB 37.248 37.248 37.831 -0.583 RESID 106 (N): H 8.912 8.912 8.848 0.064 RESID 107 (T): N 110.101 110.101 111.679 -1.578 RESID 107 (T): HA 4.493 4.493 4.386 0.107 RESID 107 (T): C 174.713 174.713 172.987 1.726 RESID 107 (T): CA 60.294 60.294 61.847 -1.554 RESID 107 (T): CB 69.030 69.030 69.338 -0.308 RESID 107 (T): H 10.191 10.191 7.658 2.533 RESID 108 (N): N 120.592 120.592 119.671 0.921 RESID 108 (N): HA 4.210 4.210 4.658 -0.448 RESID 108 (N): C 175.078 175.078 174.992 0.086 RESID 108 (N): CA 55.287 55.287 52.439 2.848 RESID 108 (N): CB 39.036 39.036 39.479 -0.443 RESID 108 (N): H 7.410 7.410 7.279 0.131 RESID 109 (G): N 110.835 110.835 111.204 -0.369 RESID 109 (G): C 172.087 172.087 172.839 -0.752 RESID 109 (G): CA 45.940 45.940 45.697 0.243 RESID 109 (G): H 9.192 9.192 8.362 0.830 RESID 110 (S): N 117.149 117.149 116.172 0.977 RESID 110 (S): HA 4.751 4.751 5.016 -0.265 RESID 110 (S): C 177.075 177.075 174.157 2.918 RESID 110 (S): CA 57.526 57.526 57.009 0.517 RESID 110 (S): CB 66.180 66.180 65.941 0.239 RESID 110 (S): H 8.793 8.793 7.616 1.177 RESID 111 (Q): N 124.594 124.594 120.183 4.411 RESID 111 (Q): HA 4.225 4.225 4.153 0.072 RESID 111 (Q): C 179.174 179.174 175.268 3.906 RESID 111 (Q): CA 58.144 58.144 57.828 0.317 RESID 111 (Q): CB 31.558 31.558 28.767 2.791 RESID 111 (Q): H 8.438 8.438 8.081 0.357 RESID 112 (F): N 118.008 118.008 113.511 4.497 RESID 112 (F): HA 5.806 5.806 5.079 0.727 RESID 112 (F): C 172.840 172.840 173.195 -0.355 RESID 112 (F): CA 55.584 55.584 56.392 -0.808 RESID 112 (F): CB 43.323 43.323 42.313 1.010 RESID 112 (F): H 8.120 8.120 8.243 -0.123 RESID 113 (F): N 116.406 116.406 115.139 1.267 RESID 113 (F): HA 5.739 5.739 5.289 0.450 RESID 113 (F): C 175.349 175.349 173.217 2.132 RESID 113 (F): CA 54.684 54.684 55.701 -1.017 RESID 113 (F): CB 42.825 42.825 42.688 0.137 RESID 113 (F): H 9.832 9.832 8.747 1.085 RESID 114 (I): N 118.683 118.683 120.483 -1.800 RESID 114 (I): HA 4.842 4.842 5.085 -0.243 RESID 114 (I): C 178.414 178.414 175.486 2.928 RESID 114 (I): CA 60.265 60.265 59.640 0.625 RESID 114 (I): CB 40.466 40.466 40.440 0.026 RESID 114 (I): H 9.156 9.156 8.651 0.505 RESID 115 (C): N 125.524 125.524 126.256 -0.732 RESID 115 (C): HA 4.808 4.808 5.056 -0.248 RESID 115 (C): C 177.658 177.658 176.189 1.469 RESID 115 (C): CA 60.803 60.803 56.375 4.428 RESID 115 (C): CB 28.723 28.723 28.335 0.388 RESID 115 (C): H 9.616 9.616 8.543 1.073 RESID 116 (T): N 115.801 115.801 117.759 -1.958 RESID 116 (T): HA 4.380 4.380 4.166 0.214 RESID 116 (T): C 178.496 178.496 174.852 3.644 RESID 116 (T): CA 60.844 60.844 63.643 -2.799 RESID 116 (T): CB 66.730 66.730 68.950 -2.220 RESID 116 (T): H 8.990 8.990 8.621 0.369 RESID 117 (A): N 122.356 122.356 124.331 -1.975 RESID 117 (A): HA 4.420 4.420 4.589 -0.169 RESID 117 (A): C 176.114 176.114 175.715 0.399 RESID 117 (A): CA 50.668 50.668 50.384 0.284 RESID 117 (A): CB 22.795 22.795 20.662 2.133 RESID 117 (A): H 7.641 7.641 7.588 0.053 RESID 118 (K): N 119.855 119.855 119.236 0.619 RESID 118 (K): HA 3.840 3.840 4.397 -0.557 RESID 118 (K): C 177.211 177.211 176.160 1.051 RESID 118 (K): CA 57.913 57.913 55.933 1.980 RESID 118 (K): CB 32.708 32.708 30.578 2.131 RESID 118 (K): H 8.693 8.693 8.525 0.168 RESID 119 (T): N 119.004 119.004 115.121 3.883 RESID 119 (T): HA 3.730 3.730 3.333 0.397 RESID 119 (T): C 177.928 177.928 174.720 3.208 RESID 119 (T): CA 57.301 57.301 60.226 -2.925 RESID 119 (T): CB 68.717 68.717 67.844 0.873 RESID 119 (T): H 7.373 7.373 8.021 -0.648 RESID 120 (E): N 124.713 124.713 123.816 0.897 RESID 120 (E): HA 4.162 4.162 4.385 -0.223 RESID 120 (E): C 178.190 178.190 177.607 0.583 RESID 120 (E): CA 59.334 59.334 57.906 1.428 RESID 120 (E): CB 29.322 29.322 29.534 -0.212 RESID 120 (E): H 9.139 9.139 7.543 1.596 RESID 121 (W): N 117.782 117.782 116.492 1.290 RESID 121 (W): HA 4.716 4.716 4.519 0.197 RESID 121 (W): C 177.244 177.244 176.476 0.768 RESID 121 (W): CA 59.748 59.748 57.147 2.601 RESID 121 (W): CB 26.947 26.947 28.560 -1.613 RESID 121 (W): H 7.297 7.297 7.451 -0.154 RESID 122 (L): N 119.806 119.806 119.156 0.650 RESID 122 (L): HA 4.315 4.315 4.368 -0.053 RESID 122 (L): C 173.304 173.304 176.560 -3.256 RESID 122 (L): CA 54.543 54.543 54.170 0.372 RESID 122 (L): CB 39.075 39.075 40.486 -1.411 RESID 122 (L): H 7.037 7.037 6.894 0.143 RESID 123 (D): N 122.205 122.205 121.514 0.691 RESID 123 (D): HA 5.222 5.222 4.707 0.515 RESID 123 (D): C 179.276 179.276 177.063 2.213 RESID 123 (D): CA 55.889 55.889 55.797 0.091 RESID 123 (D): CB 39.517 39.517 40.332 -0.815 RESID 123 (D): H 7.643 7.643 7.573 0.070 RESID 124 (G): N 111.205 111.205 112.545 -1.340 RESID 124 (G): C 173.148 173.148 174.029 -0.881 RESID 124 (G): CA 45.114 45.114 44.836 0.278 RESID 124 (G): H 9.550 9.550 8.760 0.790 RESID 125 (K): N 115.408 115.408 121.038 -5.630 RESID 125 (K): HA 4.173 4.173 4.534 -0.361 RESID 125 (K): C 176.351 176.351 175.777 0.574 RESID 125 (K): CA 56.341 56.341 55.147 1.194 RESID 125 (K): CB 35.504 35.504 34.264 1.240 RESID 125 (K): H 7.765 7.765 7.627 0.138 RESID 126 (H): N 119.526 119.526 120.538 -1.012 RESID 126 (H): HA 4.863 4.863 4.617 0.246 RESID 126 (H): C 174.784 174.784 176.187 -1.403 RESID 126 (H): CA 54.923 54.923 55.981 -1.058 RESID 126 (H): CB 31.675 31.675 30.496 1.179 RESID 126 (H): H 7.600 7.600 8.659 -1.059 RESID 127 (V): N 125.009 125.009 127.863 -2.854 RESID 127 (V): HA 4.307 4.307 3.964 0.343 RESID 127 (V): C 176.442 176.442 175.973 0.469 RESID 127 (V): CA 63.893 63.893 64.977 -1.084 RESID 127 (V): CB 33.553 33.553 32.180 1.373 RESID 127 (V): H 8.523 8.523 8.146 0.377 RESID 128 (V): N 133.065 133.065 123.639 9.426 RESID 128 (V): HA 4.176 4.176 3.453 0.723 RESID 128 (V): C 176.113 176.113 175.483 0.630 RESID 128 (V): CA 63.172 63.172 63.856 -0.684 RESID 128 (V): CB 31.612 31.612 31.849 -0.237 RESID 128 (V): H 9.474 9.474 8.030 1.444 RESID 129 (F): N 117.892 117.892 117.912 -0.020 RESID 129 (F): HA 5.308 5.308 4.986 0.322 RESID 129 (F): C 173.725 173.725 174.315 -0.590 RESID 129 (F): CA 55.969 55.969 56.947 -0.978 RESID 129 (F): CB 42.581 42.581 40.961 1.620 RESID 129 (F): H 8.138 8.138 7.691 0.447 RESID 130 (G): N 110.747 110.747 106.792 3.955 RESID 130 (G): C 171.591 171.591 171.965 -0.374 RESID 130 (G): CA 46.505 46.505 43.671 2.834 RESID 130 (G): H 7.356 7.356 7.465 -0.109 RESID 131 (K): N 115.453 115.453 121.842 -6.389 RESID 131 (K): HA 5.246 5.246 4.955 0.291 RESID 131 (K): C 176.109 176.109 175.354 0.755 RESID 131 (K): CA 54.887 54.887 55.326 -0.439 RESID 131 (K): CB 36.077 36.077 36.794 -0.717 RESID 131 (K): H 8.390 8.390 7.898 0.492 RESID 132 (V): N 124.311 124.311 128.060 -3.749 RESID 132 (V): HA 3.955 3.955 3.813 0.142 RESID 132 (V): C 176.489 176.489 176.515 -0.026 RESID 132 (V): CA 64.284 64.284 63.851 0.433 RESID 132 (V): CB 32.709 32.709 30.181 2.528 RESID 132 (V): H 9.071 9.071 8.529 0.542 RESID 133 (K): N 131.670 131.670 127.924 3.746 RESID 133 (K): HA 4.483 4.483 4.271 0.212 RESID 133 (K): C 176.283 176.283 176.784 -0.501 RESID 133 (K): CA 56.978 56.978 57.595 -0.617 RESID 133 (K): CB 34.028 34.028 33.289 0.739 RESID 133 (K): H 9.494 9.494 8.243 1.251 RESID 134 (E): N 118.417 118.417 119.405 -0.988 RESID 134 (E): HA 4.639 4.639 4.498 0.141 RESID 134 (E): C 175.925 175.925 175.686 0.239 RESID 134 (E): CA 55.235 55.235 55.819 -0.584 RESID 134 (E): CB 32.909 32.909 32.484 0.425 RESID 134 (E): H 7.571 7.571 7.481 0.090 RESID 135 (G): N 108.109 108.109 110.174 -2.065 RESID 135 (G): C 178.060 178.060 175.396 2.664 RESID 135 (G): CA 46.195 46.195 45.443 0.752 RESID 135 (G): H 8.695 8.695 8.974 -0.279 RESID 136 (M): N 122.582 122.582 119.715 2.867 RESID 136 (M): HA 4.496 4.496 3.999 0.497 RESID 136 (M): C 178.649 178.649 176.862 1.787 RESID 136 (M): CA 56.829 56.829 57.920 -1.091 RESID 136 (M): CB 30.215 30.215 32.575 -2.360 RESID 136 (M): H 8.854 8.854 8.379 0.475 RESID 137 (N): N 114.457 114.457 116.523 -2.066 RESID 137 (N): HA 4.504 4.504 4.701 -0.197 RESID 137 (N): C 178.441 178.441 177.717 0.724 RESID 137 (N): CA 55.819 55.819 56.289 -0.470 RESID 137 (N): CB 36.016 36.016 37.938 -1.922 RESID 137 (N): H 8.932 8.932 8.543 0.389 RESID 138 (I): N 124.190 124.190 119.313 4.877 RESID 138 (I): HA 3.800 3.800 3.862 -0.062 RESID 138 (I): C 178.595 178.595 177.590 1.005 RESID 138 (I): CA 61.581 61.581 62.912 -1.331 RESID 138 (I): CB 34.468 34.468 36.691 -2.223 RESID 138 (I): H 7.686 7.686 7.698 -0.012 RESID 139 (V): N 121.912 121.912 120.708 1.204 RESID 139 (V): HA 3.879 3.879 3.531 0.348 RESID 139 (V): C 179.051 179.051 178.276 0.775 RESID 139 (V): CA 66.206 66.206 67.115 -0.909 RESID 139 (V): CB 31.195 31.195 31.359 -0.164 RESID 139 (V): H 7.286 7.286 7.676 -0.390 RESID 140 (E): N 117.357 117.357 118.866 -1.509 RESID 140 (E): HA 4.095 4.095 4.039 0.056 RESID 140 (E): C 180.486 180.486 178.163 2.323 RESID 140 (E): CA 59.336 59.336 59.155 0.181 RESID 140 (E): CB 30.199 30.199 29.331 0.869 RESID 140 (E): H 8.309 8.309 8.105 0.204 RESID 141 (A): N 121.133 121.133 121.072 0.061 RESID 141 (A): HA 4.118 4.118 4.232 -0.114 RESID 141 (A): C 181.524 181.524 180.112 1.412 RESID 141 (A): CA 54.771 54.771 54.748 0.023 RESID 141 (A): CB 18.207 18.207 18.773 -0.567 RESID 141 (A): H 7.539 7.539 7.654 -0.115 RESID 142 (M): N 117.513 117.513 117.371 0.142 RESID 142 (M): HA 3.993 3.993 4.611 -0.618 RESID 142 (M): C 178.862 178.862 178.511 0.351 RESID 142 (M): CA 59.678 59.678 58.825 0.853 RESID 142 (M): CB 33.723 33.723 32.171 1.552 RESID 142 (M): H 8.284 8.284 8.262 0.022 RESID 143 (E): N 116.365 116.365 120.387 -4.022 RESID 143 (E): HA 3.772 3.772 4.062 -0.290 RESID 143 (E): C 179.051 179.051 178.758 0.293 RESID 143 (E): CA 59.345 59.345 59.307 0.038 RESID 143 (E): CB 30.470 30.470 29.512 0.958 RESID 143 (E): H 7.853 7.853 8.113 -0.260 RESID 144 (R): N 114.753 114.753 117.357 -2.604 RESID 144 (R): HA 3.978 3.978 4.118 -0.140 RESID 144 (R): C 178.222 178.222 177.755 0.467 RESID 144 (R): CA 57.669 57.669 57.543 0.126 RESID 144 (R): CB 29.523 29.523 30.252 -0.729 RESID 144 (R): H 7.082 7.082 7.414 -0.332 RESID 145 (F): N 115.388 115.388 117.460 -2.072 RESID 145 (F): HA 4.851 4.851 4.491 0.360 RESID 145 (F): C 176.868 176.868 175.448 1.420 RESID 145 (F): CA 57.717 57.717 59.061 -1.344 RESID 145 (F): CB 38.998 38.998 38.656 0.342 RESID 145 (F): H 7.651 7.651 7.500 0.151 RESID 146 (G): N 104.842 104.842 106.964 -2.122 RESID 146 (G): C 172.946 172.946 173.481 -0.535 RESID 146 (G): CA 44.065 44.065 44.191 -0.126 RESID 146 (G): H 7.551 7.551 7.554 -0.003 RESID 147 (S): N 110.079 110.079 113.088 -3.009 RESID 147 (S): HA 4.813 4.813 4.788 0.025 RESID 147 (S): C 176.384 176.384 175.909 0.475 RESID 147 (S): CA 58.165 58.165 56.142 2.023 RESID 147 (S): CB 65.804 65.804 64.842 0.962 RESID 147 (S): H 8.229 8.229 8.365 -0.136 RESID 148 (R): N 120.299 120.299 122.018 -1.719 RESID 148 (R): HA 4.221 4.221 4.227 -0.006 RESID 148 (R): C 177.709 177.709 177.120 0.589 RESID 148 (R): CA 59.810 59.810 58.140 1.670 RESID 148 (R): CB 29.896 29.896 29.778 0.118 RESID 148 (R): H 8.850 8.850 8.767 0.083 RESID 149 (N): N 111.689 111.689 115.766 -4.077 RESID 149 (N): HA 4.901 4.901 4.664 0.237 RESID 149 (N): C 177.708 177.708 176.108 1.600 RESID 149 (N): CA 52.305 52.305 52.769 -0.464 RESID 149 (N): CB 38.477 38.477 37.976 0.501 RESID 149 (N): H 7.891 7.891 7.881 0.010 RESID 150 (G): N 110.138 110.138 108.447 1.691 RESID 150 (G): C 174.368 174.368 173.466 0.902 RESID 150 (G): CA 45.257 45.257 45.196 0.061 RESID 150 (G): H 8.087 8.087 7.968 0.119 RESID 151 (K): N 119.859 119.859 120.358 -0.499 RESID 151 (K): HA 4.466 4.466 4.538 -0.072 RESID 151 (K): C 179.533 179.533 175.346 4.187 RESID 151 (K): CA 57.088 57.088 55.289 1.799 RESID 151 (K): CB 32.435 32.435 34.706 -2.271 RESID 151 (K): H 7.534 7.534 7.718 -0.184 RESID 152 (T): N 116.442 116.442 113.569 2.873 RESID 152 (T): HA 5.579 5.579 4.694 0.885 RESID 152 (T): C 176.969 176.969 174.253 2.716 RESID 152 (T): CA 60.097 60.097 61.081 -0.984 RESID 152 (T): CB 71.324 71.324 70.292 1.032 RESID 152 (T): H 8.837 8.837 8.475 0.362 RESID 153 (S): N 117.113 117.113 119.972 -2.859 RESID 153 (S): HA 4.574 4.574 4.376 0.198 RESID 153 (S): C 175.737 175.737 175.232 0.505 RESID 153 (S): CA 58.222 58.222 60.797 -2.575 RESID 153 (S): CB 63.922 63.922 63.609 0.313 RESID 153 (S): H 9.424 9.424 8.899 0.525 RESID 154 (K): N 119.347 119.347 120.365 -1.018 RESID 154 (K): HA 4.594 4.594 4.522 0.072 RESID 154 (K): C 175.436 175.436 175.137 0.299 RESID 154 (K): CA 54.578 54.578 53.953 0.625 RESID 154 (K): CB 38.443 38.443 33.843 4.600 RESID 154 (K): H 7.566 7.566 7.569 -0.003 RESID 155 (K): N 121.869 121.869 125.772 -3.903 RESID 155 (K): HA 4.348 4.348 4.471 -0.123 RESID 155 (K): C 176.946 176.946 175.787 1.159 RESID 155 (K): CA 56.325 56.325 55.386 0.939 RESID 155 (K): CB 32.136 32.136 31.652 0.484 RESID 155 (K): H 8.820 8.820 8.527 0.293 RESID 156 (I): N 134.145 134.145 127.274 6.871 RESID 156 (I): HA 5.134 5.134 4.535 0.599 RESID 156 (I): C 177.451 177.451 175.896 1.555 RESID 156 (I): CA 59.538 59.538 61.196 -1.657 RESID 156 (I): CB 37.167 37.167 39.234 -2.067 RESID 156 (I): H 9.609 9.609 8.061 1.548 RESID 157 (T): N 117.447 117.447 114.834 2.613 RESID 157 (T): HA 5.311 5.311 5.220 0.091 RESID 157 (T): C 174.572 174.572 173.819 0.753 RESID 157 (T): CA 59.679 59.679 60.128 -0.449 RESID 157 (T): CB 72.708 72.708 72.292 0.416 RESID 157 (T): H 9.281 9.281 8.999 0.282 RESID 158 (I): N 121.950 121.950 122.035 -0.085 RESID 158 (I): HA 4.293 4.293 4.509 -0.216 RESID 158 (I): C 175.631 175.631 176.616 -0.985 RESID 158 (I): CA 60.992 60.992 61.341 -0.349 RESID 158 (I): CB 36.826 36.826 37.002 -0.176 RESID 158 (I): H 8.624 8.624 8.294 0.330 RESID 159 (A): N 132.727 132.727 132.188 0.539 RESID 159 (A): HA 4.179 4.179 4.134 0.045 RESID 159 (A): C 179.489 179.489 177.229 2.260 RESID 159 (A): CA 54.243 54.243 54.355 -0.112 RESID 159 (A): CB 18.804 18.804 19.422 -0.617 RESID 159 (A): H 8.910 8.910 8.910 -0.000 RESID 160 (D): N 111.561 111.561 111.934 -0.373 RESID 160 (D): HA 4.937 4.937 4.930 0.007 RESID 160 (D): C 173.920 173.920 174.536 -0.616 RESID 160 (D): CA 52.873 52.873 53.678 -0.805 RESID 160 (D): CB 43.620 43.620 43.192 0.428 RESID 160 (D): H 8.107 8.107 7.756 0.351 RESID 161 (C): N 116.145 116.145 118.681 -2.536 RESID 161 (C): HA 4.626 4.626 5.832 -1.206 RESID 161 (C): C 173.426 173.426 174.925 -1.499 RESID 161 (C): CA 55.518 55.518 56.627 -1.109 RESID 161 (C): CB 31.463 31.463 32.143 -0.680 RESID 161 (C): H 8.640 8.640 8.747 -0.107 RESID 162 (G): N 104.114 104.114 108.078 -3.964 RESID 162 (G): C 171.116 171.116 173.028 -1.912 RESID 162 (G): CA 45.436 45.436 44.925 0.511 RESID 162 (G): H 6.889 6.889 8.549 -1.660 RESID 163 (Q): N 121.022 121.022 118.887 2.135 RESID 163 (Q): HA 5.150 5.150 4.206 0.944 RESID 163 (Q): C 176.548 176.548 174.577 1.971 RESID 163 (Q): CA 54.794 54.794 56.028 -1.234 RESID 163 (Q): CB 30.765 30.765 28.974 1.790 RESID 163 (Q): H 9.062 9.062 8.094 0.968 RESID 164 (L): N 126.034 126.034 127.267 -1.233 RESID 164 (L): HA 4.641 4.641 4.398 0.243 RESID 164 (L): C 177.108 177.108 175.921 1.187 RESID 164 (L): CA 55.036 55.036 54.123 0.913 RESID 164 (L): CB 43.560 43.560 40.871 2.689 RESID 164 (L): H 8.639 8.639 8.469 0.170 N HA C CA CB H RESID 3 (N): 5.872 0.352 ----- -1.526 -0.649 0.510 RESID 4 (P): ----- 0.337 0.406 -0.055 0.953 ----- RESID 5 (T): -6.011 0.679 2.398 -1.249 0.744 0.647 RESID 6 (V): -2.030 0.856 0.504 -1.379 3.160 0.057 RESID 7 (F): -8.767 0.677 0.068 0.058 1.308 0.592 RESID 8 (F): -7.210 0.162 1.920 -1.922 -0.620 0.896 RESID 9 (D): 2.328 0.478 1.113 0.971 -1.466 0.555 RESID 10 (I): -0.198 0.675 2.289 -0.864 1.407 0.571 RESID 11 (A): 0.823 0.260 0.186 0.758 0.877 1.051 RESID 12 (V): -6.654 0.632 1.535 -1.536 2.045 0.606 RESID 13 (D): 2.351 0.149 0.497 0.385 0.690 0.765 RESID 14 (G): -1.701 ----- 0.137 0.228 ----- -0.012 RESID 15 (E): 0.656 0.216 ----- -0.026 1.013 0.446 RESID 16 (P): ----- -0.138 0.911 1.960 0.549 ----- RESID 17 (L): -0.662 0.413 0.421 -0.392 1.145 0.683 RESID 18 (G): -2.663 ----- -0.550 -0.132 ----- -0.219 RESID 19 (R): 1.650 0.756 0.787 -0.335 0.671 -0.044 RESID 20 (V): 1.870 0.097 0.620 -0.842 -0.071 0.837 RESID 21 (S): -1.431 0.367 1.335 -1.336 2.120 0.187 RESID 22 (F): -5.341 0.189 0.751 -0.695 2.370 0.230 RESID 23 (E): -1.821 0.511 -0.126 -0.514 2.075 -0.025 RESID 24 (L): -4.851 -0.133 0.829 -2.178 0.559 -0.343 RESID 25 (F): 1.730 0.231 1.973 -2.159 -0.741 -0.526 RESID 26 (A): 4.534 -0.571 -1.155 -0.140 0.105 0.826 RESID 27 (D): -2.334 -0.259 0.750 -0.859 -1.475 0.457 RESID 28 (K): -0.821 0.190 0.409 -1.376 1.146 -0.100 RESID 29 (V): -1.258 -0.215 ----- -0.309 0.617 0.168 RESID 30 (P): ----- 0.136 2.996 0.099 -0.470 ----- RESID 31 (K): 5.336 0.022 3.704 1.026 0.491 2.705 RESID 32 (T): 9.551 -0.388 2.651 1.379 -0.097 2.140 RESID 33 (A): 2.299 -0.114 0.537 1.420 -0.168 1.271 RESID 34 (E): -2.296 0.686 0.148 -1.269 -1.460 -0.215 RESID 35 (N): -3.120 -0.091 -1.450 0.444 1.712 -0.738 RESID 36 (F): -1.642 0.035 2.209 0.779 1.071 -0.256 RESID 37 (R): 1.122 -0.087 1.081 0.698 -0.295 0.851 RESID 38 (A): -2.486 -0.008 3.381 -0.118 -0.017 0.864 RESID 39 (L): 2.291 -0.001 1.754 -0.288 -0.337 0.344 RESID 40 (S): 4.329 0.102 -0.834 1.292 0.140 -0.050 RESID 41 (T): -1.258 0.301 2.901 -0.637 0.408 0.288 RESID 42 (G): -1.938 ----- 2.918 0.539 ----- -0.085 RESID 43 (E): -1.748 0.124 0.081 0.435 ----- -0.192 RESID 44 (K): 2.695 0.055 1.229 0.040 -1.693 1.879 RESID 45 (G): -2.430 ----- -1.342 -1.310 ----- 0.415 RESID 46 (F): -6.407 0.425 -2.998 -3.140 0.763 -0.801 RESID 47 (G): -1.886 ----- -2.399 0.119 ----- -0.191 RESID 48 (Y): -6.334 0.113 3.183 -1.124 1.589 -0.891 RESID 49 (K): -0.840 -0.739 1.427 5.502 -1.256 0.216 RESID 50 (G): 2.403 ----- 1.024 0.611 ----- 1.109 RESID 51 (S): -0.592 0.228 -2.036 -0.364 0.667 0.356 RESID 52 (C): -11.810 1.155 3.434 -1.104 4.053 1.636 RESID 53 (F): -5.857 0.508 0.600 -0.418 1.561 -0.004 RESID 54 (H): 2.698 -0.178 2.155 2.574 0.194 -0.086 RESID 55 (R): 2.410 -0.051 1.068 -0.970 1.615 -0.290 RESID 56 (I): 1.275 0.011 0.652 1.094 -1.125 1.116 RESID 57 (I): 2.762 -0.048 ----- 0.191 -0.557 0.048 RESID 58 (P): ----- -0.034 0.966 0.018 0.411 ----- RESID 59 (G): 1.562 ----- -0.140 -0.608 ----- 0.923 RESID 60 (F): 1.023 0.327 1.490 -1.192 -1.414 0.382 RESID 61 (M): -5.755 0.465 2.066 -0.071 -1.663 -0.100 RESID 62 (C): -6.453 0.003 1.180 0.876 1.794 -0.260 RESID 63 (Q): 0.233 0.400 0.667 0.467 -1.964 1.314 RESID 64 (G): 0.706 ----- 2.540 2.074 ----- -0.840 RESID 65 (G): 1.132 ----- 4.199 1.193 ----- 1.771 RESID 66 (D): 2.936 -0.447 0.565 -1.220 -4.144 1.954 RESID 67 (F): -2.554 0.046 -0.598 -3.245 -0.551 -1.986 RESID 68 (T): -9.842 0.552 2.182 -2.541 0.675 -0.507 RESID 69 (R): -0.648 0.646 ----- -1.675 4.125 -0.303 RESID 70 (H): -7.881 0.464 0.098 -1.757 -0.992 -0.704 RESID 71 (N): -4.722 0.293 0.848 -0.947 1.540 -0.404 RESID 72 (G): -4.141 ----- 2.361 -1.319 ----- 1.416 RESID 73 (T): -3.345 0.112 3.648 -0.794 -0.251 0.525 RESID 74 (G): 3.035 ----- 1.700 -0.742 ----- 0.759 RESID 75 (G): 1.941 ----- -1.037 -0.975 ----- 0.544 RESID 76 (K): -3.552 -0.175 -3.500 -0.384 1.791 -0.732 RESID 77 (S): -0.872 0.682 1.711 -0.500 4.454 -0.346 RESID 78 (I): -3.149 -0.043 0.398 0.837 -0.550 0.160 RESID 79 (Y): 1.670 0.333 -0.045 -3.283 -0.196 0.320 RESID 80 (G): 0.998 ----- ----- 0.739 ----- -0.387 RESID 81 (E): 2.429 -0.079 0.980 1.320 0.123 0.361 RESID 82 (K): -0.916 0.866 1.515 -1.445 0.844 0.343 RESID 83 (F): 1.440 0.087 1.899 -0.440 -0.106 0.060 RESID 84 (E): 1.009 -0.253 2.442 2.228 -1.811 1.068 RESID 85 (D): -1.664 -0.133 0.076 0.484 -0.495 0.474 RESID 86 (E): 7.153 -0.199 1.314 1.348 1.361 0.913 RESID 87 (N): -5.933 -0.523 -2.907 0.439 0.452 -0.840 RESID 88 (F): -5.861 1.226 3.400 -1.783 1.616 -0.493 RESID 89 (I): 0.450 -0.215 2.296 1.258 0.521 0.873 RESID 90 (L): -3.238 0.210 1.645 0.219 1.182 -0.398 RESID 91 (K): -3.979 -0.045 1.179 -0.173 0.486 -0.261 RESID 92 (H): 2.288 -0.213 4.537 0.248 -2.202 1.865 RESID 93 (T): -5.435 -0.365 3.509 2.165 0.220 -0.302 RESID 94 (G): -1.625 ----- 6.534 ----- ----- 0.107 RESID 95 (P): ----- -0.768 ----- 0.496 -1.209 ----- RESID 96 (G): 0.284 ----- -0.911 -0.585 ----- 1.205 RESID 97 (I): -0.419 0.214 -0.744 -1.060 2.377 -0.960 RESID 98 (L): -2.986 0.199 0.622 -0.195 0.518 -0.274 RESID 99 (S): -1.149 1.568 3.077 -0.674 -0.183 0.085 RESID 100 (M): 2.090 0.616 2.094 -2.074 ----- -0.137 RESID 101 (A): 0.890 -0.375 0.100 -1.021 0.092 -0.395 RESID 102 (N): -1.930 -0.295 0.643 1.153 0.257 -0.334 RESID 103 (A): 2.844 0.235 1.719 -1.315 -0.424 0.405 RESID 104 (G): 1.792 ----- ----- -1.481 ----- 0.480 RESID 105 (P): ----- -0.061 0.623 0.690 0.131 ----- RESID 106 (N): 0.609 -0.280 1.056 -0.461 -0.583 0.064 RESID 107 (T): -1.578 0.107 1.726 -1.554 -0.308 2.533 RESID 108 (N): 0.921 -0.448 0.086 2.848 -0.443 0.131 RESID 109 (G): -0.369 ----- -0.752 0.243 ----- 0.830 RESID 110 (S): 0.977 -0.265 2.918 0.517 0.239 1.177 RESID 111 (Q): 4.411 0.072 3.906 0.317 2.791 0.357 RESID 112 (F): 4.497 0.727 -0.355 -0.808 1.010 -0.123 RESID 113 (F): 1.267 0.450 2.132 -1.017 0.137 1.085 RESID 114 (I): -1.800 -0.243 2.928 0.625 0.026 0.505 RESID 115 (C): -0.732 -0.248 1.469 4.428 0.388 1.073 RESID 116 (T): -1.958 0.214 3.644 -2.799 -2.220 0.369 RESID 117 (A): -1.975 -0.169 0.399 0.284 2.133 0.053 RESID 118 (K): 0.619 -0.557 1.051 1.980 2.131 0.168 RESID 119 (T): 3.883 0.397 3.208 -2.925 0.873 -0.648 RESID 120 (E): 0.897 -0.223 0.583 1.428 -0.212 1.596 RESID 121 (W): 1.290 0.197 0.768 2.601 -1.613 -0.154 RESID 122 (L): 0.650 -0.053 -3.256 0.372 -1.411 0.143 RESID 123 (D): 0.691 0.515 2.213 0.091 -0.815 0.070 RESID 124 (G): -1.340 ----- -0.881 0.278 ----- 0.790 RESID 125 (K): -5.630 -0.361 0.574 1.194 1.240 0.138 RESID 126 (H): -1.012 0.246 -1.403 -1.058 1.179 -1.059 RESID 127 (V): -2.854 0.343 0.469 -1.084 1.373 0.377 RESID 128 (V): 9.426 0.723 0.630 -0.684 -0.237 1.444 RESID 129 (F): -0.020 0.322 -0.590 -0.978 1.620 0.447 RESID 130 (G): 3.955 ----- -0.374 2.834 ----- -0.109 RESID 131 (K): -6.389 0.291 0.755 -0.439 -0.717 0.492 RESID 132 (V): -3.749 0.142 -0.026 0.433 2.528 0.542 RESID 133 (K): 3.746 0.212 -0.501 -0.617 0.739 1.251 RESID 134 (E): -0.988 0.141 0.239 -0.584 0.425 0.090 RESID 135 (G): -2.065 ----- 2.664 0.752 ----- -0.279 RESID 136 (M): 2.867 0.497 1.787 -1.091 -2.360 0.475 RESID 137 (N): -2.066 -0.197 0.724 -0.470 -1.922 0.389 RESID 138 (I): 4.877 -0.062 1.005 -1.331 -2.223 -0.012 RESID 139 (V): 1.204 0.348 0.775 -0.909 -0.164 -0.390 RESID 140 (E): -1.509 0.056 2.323 0.181 0.869 0.204 RESID 141 (A): 0.061 -0.114 1.412 0.023 -0.567 -0.115 RESID 142 (M): 0.142 -0.618 0.351 0.853 1.552 0.022 RESID 143 (E): -4.022 -0.290 0.293 0.038 0.958 -0.260 RESID 144 (R): -2.604 -0.140 0.467 0.126 -0.729 -0.332 RESID 145 (F): -2.072 0.360 1.420 -1.344 0.342 0.151 RESID 146 (G): -2.122 ----- -0.535 -0.126 ----- -0.003 RESID 147 (S): -3.009 0.025 0.475 2.023 0.962 -0.136 RESID 148 (R): -1.719 -0.006 0.589 1.670 0.118 0.083 RESID 149 (N): -4.077 0.237 1.600 -0.464 0.501 0.010 RESID 150 (G): 1.691 ----- 0.902 0.061 ----- 0.119 RESID 151 (K): -0.499 -0.072 4.187 1.799 -2.271 -0.184 RESID 152 (T): 2.873 0.885 2.716 -0.984 1.032 0.362 RESID 153 (S): -2.859 0.198 0.505 -2.575 0.313 0.525 RESID 154 (K): -1.018 0.072 0.299 0.625 4.600 -0.003 RESID 155 (K): -3.903 -0.123 1.159 0.939 0.484 0.293 RESID 156 (I): 6.871 0.599 1.555 -1.657 -2.067 1.548 RESID 157 (T): 2.613 0.091 0.753 -0.449 0.416 0.282 RESID 158 (I): -0.085 -0.216 -0.985 -0.349 -0.176 0.330 RESID 159 (A): 0.539 0.045 2.260 -0.112 -0.617 -0.000 RESID 160 (D): -0.373 0.007 -0.616 -0.805 0.428 0.351 RESID 161 (C): -2.536 -1.206 -1.499 -1.109 -0.680 -0.107 RESID 162 (G): -3.964 ----- -1.912 0.511 ----- -1.660 RESID 163 (Q): 2.135 0.944 1.971 -1.234 1.790 0.968 RESID 164 (L): -1.233 0.243 1.187 0.913 2.689 0.170 DATA CS_STAT_INFO N RMS: 3.619 ppm Count: 157 Average Difference: 0.719 +/- 3.559 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 183 Average Difference: -0.117 +/- 0.487 ppm DATA CS_STAT_INFO C RMS: 1.859 ppm Count: 155 Average Difference: -0.995 +/- 1.575 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 162 Average Difference: 0.144 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 138 Average Difference: -0.340 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 157 Average Difference: -0.281 +/- 0.719 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 123.232 -11.971 RESID 2 (V): HA 4.126 4.126 4.169 -0.043 RESID 2 (V): C 176.404 176.404 175.433 0.971 RESID 2 (V): CA 61.417 61.417 62.499 -1.082 RESID 2 (V): CB 33.763 33.763 31.827 1.936 RESID 2 (V): H 8.447 8.447 8.104 0.343 RESID 3 (N): N 126.056 126.056 121.102 4.954 RESID 3 (N): HA 5.205 5.205 4.800 0.405 RESID 3 (N): CA 50.987 50.987 52.012 -1.025 RESID 3 (N): CB 38.031 38.031 38.538 -0.507 RESID 3 (N): H 8.666 8.666 7.947 0.719 RESID 4 (P): HA 4.818 4.818 4.268 0.550 RESID 4 (P): C 176.242 176.242 176.134 0.108 RESID 4 (P): CA 62.832 62.832 63.239 -0.407 RESID 4 (P): CB 33.162 33.162 31.896 1.266 RESID 5 (T): N 115.265 115.265 120.728 -5.463 RESID 5 (T): HA 5.759 5.759 4.698 1.061 RESID 5 (T): C 176.483 176.483 173.950 2.533 RESID 5 (T): CA 60.867 60.867 62.271 -1.404 RESID 5 (T): CB 71.050 71.050 70.283 0.767 RESID 5 (T): H 8.787 8.787 8.227 0.560 RESID 6 (V): N 120.640 120.640 125.208 -4.568 RESID 6 (V): HA 5.379 5.379 4.317 1.062 RESID 6 (V): C 174.710 174.710 174.455 0.255 RESID 6 (V): CA 58.881 58.881 60.652 -1.771 RESID 6 (V): CB 36.180 36.180 33.971 2.209 RESID 6 (V): H 8.805 8.805 8.526 0.279 RESID 7 (F): N 119.359 119.359 124.982 -5.623 RESID 7 (F): HA 5.948 5.948 4.957 0.991 RESID 7 (F): C 173.634 173.634 173.035 0.599 RESID 7 (F): CA 55.925 55.925 56.169 -0.244 RESID 7 (F): CB 43.166 43.166 42.612 0.554 RESID 7 (F): H 8.995 8.995 8.147 0.848 RESID 8 (F): N 117.097 117.097 123.105 -6.008 RESID 8 (F): HA 5.367 5.367 5.136 0.231 RESID 8 (F): C 176.000 176.000 173.875 2.125 RESID 8 (F): CA 53.460 53.460 54.955 -1.494 RESID 8 (F): CB 42.791 42.791 43.341 -0.550 RESID 8 (F): H 9.571 9.571 8.701 0.870 RESID 9 (D): N 124.287 124.287 121.873 2.414 RESID 9 (D): HA 5.585 5.585 4.940 0.645 RESID 9 (D): C 176.286 176.286 175.085 1.201 RESID 9 (D): CA 54.831 54.831 53.740 1.091 RESID 9 (D): CB 41.366 41.366 42.395 -1.029 RESID 9 (D): H 9.301 9.301 8.502 0.799 RESID 10 (I): N 124.286 124.286 124.120 0.166 RESID 10 (I): HA 5.213 5.213 4.450 0.763 RESID 10 (I): C 177.031 177.031 174.772 2.259 RESID 10 (I): CA 58.233 58.233 59.561 -1.328 RESID 10 (I): CB 37.769 37.769 37.143 0.626 RESID 10 (I): H 9.059 9.059 8.420 0.639 RESID 11 (A): N 132.503 132.503 130.661 1.842 RESID 11 (A): HA 5.216 5.216 5.022 0.194 RESID 11 (A): C 175.928 175.928 175.567 0.361 RESID 11 (A): CA 50.948 50.948 50.517 0.431 RESID 11 (A): CB 22.804 22.804 22.795 0.009 RESID 11 (A): H 9.642 9.642 8.665 0.977 RESID 12 (V): N 118.551 118.551 123.273 -4.722 RESID 12 (V): HA 4.578 4.578 4.022 0.556 RESID 12 (V): C 177.347 177.347 175.830 1.517 RESID 12 (V): CA 60.457 60.457 61.689 -1.232 RESID 12 (V): CB 33.301 33.301 31.184 2.117 RESID 12 (V): H 8.984 8.984 8.563 0.421 RESID 13 (D): N 131.009 131.009 127.852 3.157 RESID 13 (D): HA 4.359 4.359 4.277 0.082 RESID 13 (D): C 176.795 176.795 176.472 0.323 RESID 13 (D): CA 55.880 55.880 55.462 0.418 RESID 13 (D): CB 39.999 39.999 39.291 0.708 RESID 13 (D): H 9.868 9.868 8.993 0.875 RESID 14 (G): N 101.848 101.848 103.357 -1.509 RESID 14 (G): C 174.700 174.700 174.385 0.315 RESID 14 (G): CA 45.303 45.303 45.096 0.207 RESID 14 (G): H 8.578 8.578 8.245 0.333 RESID 15 (E): N 123.331 123.331 122.581 0.750 RESID 15 (E): HA 4.891 4.891 4.734 0.157 RESID 15 (E): CA 52.932 52.932 53.024 -0.092 RESID 15 (E): CB 30.468 30.468 29.346 1.122 RESID 15 (E): H 8.086 8.086 7.665 0.421 RESID 16 (P): HA 4.240 4.240 4.421 -0.181 RESID 16 (P): C 177.072 177.072 176.339 0.733 RESID 16 (P): CA 64.838 64.838 63.750 1.088 RESID 16 (P): CB 32.368 32.368 31.608 0.760 RESID 17 (L): N 126.051 126.051 126.981 -0.930 RESID 17 (L): HA 4.739 4.739 4.481 0.258 RESID 17 (L): C 176.975 176.975 176.885 0.090 RESID 17 (L): CA 55.511 55.511 55.637 -0.126 RESID 17 (L): CB 44.257 44.257 43.081 1.177 RESID 17 (L): H 9.237 9.237 8.426 0.811 RESID 18 (G): N 102.496 102.496 104.470 -1.974 RESID 18 (G): C 170.997 170.997 171.787 -0.790 RESID 18 (G): CA 44.713 44.713 45.058 -0.345 RESID 18 (G): H 7.303 7.303 7.630 -0.327 RESID 19 (R): N 121.330 121.330 120.020 1.310 RESID 19 (R): HA 5.665 5.665 4.652 1.013 RESID 19 (R): C 176.011 176.011 175.124 0.887 RESID 19 (R): CA 55.106 55.106 55.590 -0.484 RESID 19 (R): CB 33.587 33.587 32.771 0.816 RESID 19 (R): H 8.348 8.348 8.447 -0.099 RESID 20 (V): N 126.859 126.859 126.065 0.794 RESID 20 (V): HA 4.650 4.650 4.618 0.032 RESID 20 (V): C 174.836 174.836 174.446 0.390 RESID 20 (V): CA 59.966 59.966 60.534 -0.568 RESID 20 (V): CB 35.034 35.034 34.373 0.661 RESID 20 (V): H 9.400 9.400 8.623 0.777 RESID 21 (S): N 120.319 120.319 123.385 -3.066 RESID 21 (S): HA 5.565 5.565 5.226 0.339 RESID 21 (S): C 174.694 174.694 173.768 0.926 RESID 21 (S): CA 55.462 55.462 56.990 -1.528 RESID 21 (S): CB 66.546 66.546 64.388 2.158 RESID 21 (S): H 8.791 8.791 8.299 0.492 RESID 22 (F): N 119.239 119.239 123.751 -4.512 RESID 22 (F): HA 5.279 5.279 5.111 0.168 RESID 22 (F): C 176.190 176.190 175.765 0.425 RESID 22 (F): CA 55.882 55.882 56.833 -0.951 RESID 22 (F): CB 42.673 42.673 42.202 0.471 RESID 22 (F): H 9.553 9.553 8.876 0.677 RESID 23 (E): N 123.308 123.308 120.331 2.977 RESID 23 (E): HA 4.797 4.797 4.675 0.122 RESID 23 (E): C 175.673 175.673 174.744 0.929 RESID 23 (E): CA 55.119 55.119 55.291 -0.172 RESID 23 (E): CB 32.058 32.058 32.827 -0.769 RESID 23 (E): H 8.791 8.791 8.871 -0.080 RESID 24 (L): N 122.539 122.539 126.316 -3.777 RESID 24 (L): HA 4.749 4.749 5.017 -0.268 RESID 24 (L): C 178.229 178.229 177.222 1.007 RESID 24 (L): CA 51.899 51.899 53.758 -1.859 RESID 24 (L): CB 43.248 43.248 43.256 -0.008 RESID 24 (L): H 8.198 8.198 8.477 -0.279 RESID 25 (F): N 124.715 124.715 123.065 1.650 RESID 25 (F): HA 5.171 5.171 4.906 0.265 RESID 25 (F): C 177.485 177.485 175.656 1.829 RESID 25 (F): CA 54.699 54.699 56.804 -2.105 RESID 25 (F): CB 36.100 36.100 36.604 -0.504 RESID 25 (F): H 8.864 8.864 9.438 -0.574 RESID 26 (A): N 128.663 128.663 124.690 3.973 RESID 26 (A): HA 3.838 3.838 4.166 -0.328 RESID 26 (A): C 177.291 177.291 178.389 -1.098 RESID 26 (A): CA 54.316 54.316 54.812 -0.496 RESID 26 (A): CB 19.002 19.002 19.016 -0.014 RESID 26 (A): H 8.480 8.480 7.704 0.776 RESID 27 (D): N 114.191 114.191 115.682 -1.491 RESID 27 (D): HA 4.197 4.197 4.485 -0.288 RESID 27 (D): C 177.976 177.976 177.038 0.938 RESID 27 (D): CA 55.410 55.410 56.053 -0.643 RESID 27 (D): CB 38.821 38.821 40.326 -1.505 RESID 27 (D): H 9.145 9.145 8.688 0.457 RESID 28 (K): N 118.107 118.107 119.064 -0.957 RESID 28 (K): HA 4.599 4.599 4.460 0.139 RESID 28 (K): C 177.840 177.840 177.324 0.516 RESID 28 (K): CA 56.262 56.262 57.367 -1.105 RESID 28 (K): CB 36.006 36.006 35.096 0.910 RESID 28 (K): H 7.569 7.569 7.615 -0.046 RESID 29 (V): N 114.551 114.551 115.275 -0.724 RESID 29 (V): HA 4.487 4.487 4.768 -0.281 RESID 29 (V): CA 58.309 58.309 58.819 -0.510 RESID 29 (V): CB 32.078 32.078 32.187 -0.109 RESID 29 (V): H 8.364 8.364 8.158 0.206 RESID 30 (P): HA 4.450 4.450 4.423 0.027 RESID 30 (P): C 181.892 181.892 178.650 3.242 RESID 30 (P): CA 66.227 66.227 65.633 0.593 RESID 30 (P): CB 31.547 31.547 32.069 -0.522 RESID 31 (K): N 123.785 123.785 119.284 4.501 RESID 31 (K): HA 4.105 4.105 4.059 0.046 RESID 31 (K): C 182.749 182.749 178.753 3.996 RESID 31 (K): CA 61.057 61.057 59.944 1.113 RESID 31 (K): CB 32.468 32.468 32.046 0.422 RESID 31 (K): H 10.684 10.684 8.074 2.610 RESID 32 (T): N 124.002 124.002 113.836 10.166 RESID 32 (T): HA 4.034 4.034 4.422 -0.388 RESID 32 (T): C 178.673 178.673 176.012 2.661 RESID 32 (T): CA 67.526 67.526 65.902 1.624 RESID 32 (T): CB 68.705 68.705 68.612 0.093 RESID 32 (T): H 10.320 10.320 8.231 2.089 RESID 33 (A): N 125.616 125.616 123.807 1.809 RESID 33 (A): HA 4.092 4.092 4.182 -0.090 RESID 33 (A): C 179.174 179.174 178.960 0.214 RESID 33 (A): CA 55.972 55.972 54.766 1.206 RESID 33 (A): CB 18.414 18.414 18.444 -0.030 RESID 33 (A): H 9.311 9.311 7.937 1.374 RESID 34 (E): N 117.376 117.376 119.308 -1.932 RESID 34 (E): HA 4.556 4.556 3.969 0.587 RESID 34 (E): C 178.418 178.418 178.574 -0.156 RESID 34 (E): CA 58.238 58.238 58.923 -0.685 RESID 34 (E): CB 28.181 28.181 29.474 -1.293 RESID 34 (E): H 8.069 8.069 7.935 0.134 RESID 35 (N): N 115.722 115.722 118.339 -2.617 RESID 35 (N): HA 4.108 4.108 4.195 -0.087 RESID 35 (N): C 175.568 175.568 177.150 -1.582 RESID 35 (N): CA 56.768 56.768 56.070 0.698 RESID 35 (N): CB 39.644 39.644 38.189 1.455 RESID 35 (N): H 7.193 7.193 7.913 -0.720 RESID 36 (F): N 117.929 117.929 120.226 -2.297 RESID 36 (F): HA 4.158 4.158 4.020 0.138 RESID 36 (F): C 179.707 179.707 177.394 2.313 RESID 36 (F): CA 61.589 61.589 61.042 0.547 RESID 36 (F): CB 39.948 39.948 38.878 1.070 RESID 36 (F): H 7.065 7.065 7.260 -0.195 RESID 37 (R): N 121.048 121.048 119.798 1.250 RESID 37 (R): HA 3.685 3.685 3.783 -0.098 RESID 37 (R): C 179.000 179.000 178.009 0.991 RESID 37 (R): CA 60.515 60.515 59.651 0.864 RESID 37 (R): CB 29.880 29.880 30.180 -0.300 RESID 37 (R): H 8.975 8.975 8.100 0.875 RESID 38 (A): N 119.232 119.232 121.979 -2.747 RESID 38 (A): HA 4.126 4.126 4.197 -0.071 RESID 38 (A): C 183.365 183.365 179.621 3.744 RESID 38 (A): CA 54.477 54.477 54.652 -0.175 RESID 38 (A): CB 18.405 18.405 18.480 -0.075 RESID 38 (A): H 8.741 8.741 7.822 0.919 RESID 39 (L): N 120.723 120.723 118.051 2.672 RESID 39 (L): HA 3.800 3.800 4.119 -0.319 RESID 39 (L): C 180.481 180.481 179.048 1.433 RESID 39 (L): CA 57.268 57.268 57.696 -0.428 RESID 39 (L): CB 41.218 41.218 41.498 -0.280 RESID 39 (L): H 8.212 8.212 7.772 0.440 RESID 40 (S): N 119.210 119.210 114.979 4.231 RESID 40 (S): HA 4.341 4.341 4.334 0.007 RESID 40 (S): C 175.380 175.380 176.379 -0.999 RESID 40 (S): CA 62.924 62.924 61.660 1.264 RESID 40 (S): CB 62.992 62.992 62.740 0.252 RESID 40 (S): H 7.938 7.938 8.097 -0.159 RESID 41 (T): N 108.556 108.556 110.921 -2.365 RESID 41 (T): HA 4.508 4.508 4.245 0.263 RESID 41 (T): C 179.088 179.088 176.327 2.761 RESID 41 (T): CA 62.492 62.492 63.331 -0.839 RESID 41 (T): CB 69.663 69.663 69.148 0.515 RESID 41 (T): H 8.017 8.017 7.778 0.239 RESID 42 (G): N 108.433 108.433 110.578 -2.145 RESID 42 (G): C 178.676 178.676 175.661 3.015 RESID 42 (G): CA 45.840 45.840 45.361 0.479 RESID 42 (G): H 7.621 7.621 7.845 -0.224 RESID 43 (E): N 118.777 118.777 120.532 -1.755 RESID 43 (E): HA 4.171 4.171 4.117 0.054 RESID 43 (E): C 177.458 177.458 177.670 -0.212 RESID 43 (E): CA 58.580 58.580 57.890 0.690 RESID 43 (E): H 8.049 8.049 8.086 -0.037 RESID 44 (K): N 118.526 118.526 116.519 2.007 RESID 44 (K): HA 4.342 4.342 4.315 0.027 RESID 44 (K): C 177.590 177.590 176.854 0.736 RESID 44 (K): CA 54.405 54.405 54.384 0.021 RESID 44 (K): CB 30.488 30.488 31.862 -1.374 RESID 44 (K): H 9.123 9.123 7.376 1.747 RESID 45 (G): N 105.553 105.553 108.024 -2.471 RESID 45 (G): C 173.518 173.518 175.303 -1.785 RESID 45 (G): CA 44.612 44.612 46.194 -1.582 RESID 45 (G): H 7.970 7.970 7.714 0.256 RESID 46 (F): N 113.753 113.753 121.014 -7.261 RESID 46 (F): HA 4.678 4.678 4.261 0.417 RESID 46 (F): C 173.684 173.684 176.817 -3.133 RESID 46 (F): CA 54.077 54.077 57.315 -3.238 RESID 46 (F): CB 39.658 39.658 38.751 0.907 RESID 46 (F): H 6.469 6.469 7.369 -0.900 RESID 47 (G): N 104.722 104.722 106.941 -2.219 RESID 47 (G): C 172.446 172.446 174.958 -2.512 RESID 47 (G): CA 45.601 45.601 45.318 0.283 RESID 47 (G): H 7.756 7.756 8.169 -0.413 RESID 48 (Y): N 113.796 113.796 120.757 -6.961 RESID 48 (Y): HA 4.270 4.270 4.206 0.064 RESID 48 (Y): C 178.924 178.924 175.149 3.775 RESID 48 (Y): CA 57.365 57.365 59.082 -1.717 RESID 48 (Y): CB 38.832 38.832 37.304 1.528 RESID 48 (Y): H 6.948 6.948 8.100 -1.152 RESID 49 (K): N 124.858 124.858 124.637 0.221 RESID 49 (K): HA 3.655 3.655 4.398 -0.743 RESID 49 (K): C 178.388 178.388 176.811 1.577 RESID 49 (K): CA 61.018 61.018 55.365 5.653 RESID 49 (K): CB 31.484 31.484 32.925 -1.440 RESID 49 (K): H 8.493 8.493 7.985 0.508 RESID 50 (G): N 117.833 117.833 115.403 2.430 RESID 50 (G): C 175.259 175.259 174.476 0.783 RESID 50 (G): CA 45.495 45.495 45.112 0.383 RESID 50 (G): H 9.509 9.509 8.191 1.318 RESID 51 (S): N 116.413 116.413 117.953 -1.540 RESID 51 (S): HA 4.516 4.516 4.689 -0.173 RESID 51 (S): C 172.808 172.808 175.095 -2.287 RESID 51 (S): CA 59.043 59.043 59.129 -0.086 RESID 51 (S): CB 63.781 63.781 62.726 1.055 RESID 51 (S): H 8.436 8.436 7.889 0.547 RESID 52 (C): N 115.156 115.156 123.521 -8.365 RESID 52 (C): HA 5.932 5.932 5.125 0.807 RESID 52 (C): C 177.437 177.437 174.288 3.149 RESID 52 (C): CA 55.998 55.998 56.614 -0.616 RESID 52 (C): CB 31.953 31.953 29.112 2.841 RESID 52 (C): H 9.875 9.875 8.502 1.373 RESID 53 (F): N 123.068 123.068 123.964 -0.896 RESID 53 (F): HA 4.899 4.899 4.341 0.558 RESID 53 (F): C 175.886 175.886 175.892 -0.006 RESID 53 (F): CA 58.389 58.389 59.330 -0.941 RESID 53 (F): CB 39.535 39.535 37.722 1.813 RESID 53 (F): H 8.732 8.732 8.966 -0.234 RESID 54 (H): N 120.227 120.227 118.453 1.774 RESID 54 (H): HA 4.763 4.763 4.935 -0.172 RESID 54 (H): C 176.409 176.409 174.320 2.089 RESID 54 (H): CA 57.323 57.323 54.822 2.501 RESID 54 (H): CB 31.542 31.542 31.508 0.034 RESID 54 (H): H 7.696 7.696 7.868 -0.172 RESID 55 (R): N 123.202 123.202 120.800 2.402 RESID 55 (R): HA 5.118 5.118 5.103 0.015 RESID 55 (R): C 174.511 174.511 173.543 0.968 RESID 55 (R): CA 54.913 54.913 55.508 -0.595 RESID 55 (R): CB 33.805 33.805 32.132 1.673 RESID 55 (R): H 7.089 7.089 7.496 -0.407 RESID 56 (I): N 126.621 126.621 125.638 0.983 RESID 56 (I): HA 4.659 4.659 4.727 -0.068 RESID 56 (I): C 174.633 174.633 173.990 0.643 RESID 56 (I): CA 61.585 61.585 60.499 1.086 RESID 56 (I): CB 41.452 41.452 42.264 -0.812 RESID 56 (I): H 9.201 9.201 8.153 1.048 RESID 57 (I): N 127.965 127.965 125.702 2.263 RESID 57 (I): HA 5.248 5.248 5.009 0.239 RESID 57 (I): CA 57.685 57.685 57.738 -0.053 RESID 57 (I): CB 40.236 40.236 41.370 -1.134 RESID 57 (I): H 8.753 8.753 8.681 0.072 RESID 58 (P): HA 4.382 4.382 4.327 0.055 RESID 58 (P): C 178.669 178.669 177.611 1.058 RESID 58 (P): CA 63.086 63.086 63.466 -0.380 RESID 58 (P): CB 31.996 31.996 31.687 0.309 RESID 59 (G): N 114.176 114.176 111.228 2.948 RESID 59 (G): C 173.281 173.281 173.835 -0.554 RESID 59 (G): CA 45.259 45.259 45.860 -0.601 RESID 59 (G): H 9.752 9.752 8.569 1.183 RESID 60 (F): N 119.241 119.241 118.337 0.904 RESID 60 (F): HA 5.153 5.153 4.925 0.228 RESID 60 (F): C 174.401 174.401 173.081 1.320 RESID 60 (F): CA 56.867 56.867 57.911 -1.044 RESID 60 (F): CB 39.954 39.954 41.813 -1.859 RESID 60 (F): H 8.196 8.196 8.384 -0.188 RESID 61 (M): N 111.262 111.262 116.123 -4.861 RESID 61 (M): HA 5.369 5.369 4.844 0.525 RESID 61 (M): C 175.163 175.163 173.320 1.843 RESID 61 (M): CA 55.062 55.062 55.403 -0.341 RESID 61 (M): CB 35.010 35.010 36.619 -1.609 RESID 61 (M): H 8.128 8.128 8.290 -0.162 RESID 62 (C): N 114.848 114.848 122.629 -7.781 RESID 62 (C): HA 4.941 4.941 4.939 0.002 RESID 62 (C): C 174.075 174.075 173.233 0.842 RESID 62 (C): CA 57.485 57.485 57.106 0.379 RESID 62 (C): CB 30.392 30.392 27.873 2.519 RESID 62 (C): H 8.501 8.501 8.762 -0.261 RESID 63 (Q): N 126.854 126.854 126.765 0.089 RESID 63 (Q): HA 5.410 5.410 5.003 0.407 RESID 63 (Q): C 175.024 175.024 174.288 0.736 RESID 63 (Q): CA 54.691 54.691 54.338 0.353 RESID 63 (Q): CB 30.529 30.529 32.370 -1.841 RESID 63 (Q): H 9.671 9.671 8.695 0.976 RESID 64 (G): N 110.745 110.745 111.021 -0.276 RESID 64 (G): C 174.113 174.113 171.374 2.739 RESID 64 (G): CA 44.788 44.788 42.751 2.037 RESID 64 (G): H 7.401 7.401 8.213 -0.812 RESID 65 (G): N 105.815 105.815 104.900 0.915 RESID 65 (G): C 176.175 176.175 171.905 4.270 RESID 65 (G): CA 46.659 46.659 45.511 1.148 RESID 65 (G): H 9.265 9.265 7.549 1.716 RESID 66 (D): N 123.911 123.911 119.431 4.480 RESID 66 (D): HA 4.337 4.337 5.071 -0.734 RESID 66 (D): C 177.105 177.105 176.973 0.132 RESID 66 (D): CA 51.592 51.592 52.192 -0.600 RESID 66 (D): CB 38.926 38.926 43.924 -4.998 RESID 66 (D): H 9.950 9.950 8.145 1.805 RESID 67 (F): N 116.285 116.285 120.691 -4.406 RESID 67 (F): HA 4.655 4.655 4.434 0.221 RESID 67 (F): C 175.240 175.240 176.282 -1.042 RESID 67 (F): CA 55.683 55.683 60.237 -4.554 RESID 67 (F): CB 39.480 39.480 39.819 -0.339 RESID 67 (F): H 6.660 6.660 8.905 -2.245 RESID 68 (T): N 109.280 109.280 118.376 -9.096 RESID 68 (T): HA 4.692 4.692 4.156 0.536 RESID 68 (T): C 176.514 176.514 174.747 1.767 RESID 68 (T): CA 61.962 61.962 64.841 -2.879 RESID 68 (T): CB 68.922 68.922 68.534 0.387 RESID 68 (T): H 7.400 7.400 7.928 -0.528 RESID 69 (R): N 122.125 122.125 121.721 0.404 RESID 69 (R): HA 4.421 4.421 3.717 0.704 RESID 69 (R): CA 55.265 55.265 57.494 -2.229 RESID 69 (R): CB 31.727 31.727 27.863 3.864 RESID 69 (R): H 8.719 8.719 8.896 -0.177 RESID 70 (H): N 111.574 111.574 117.315 -5.741 RESID 70 (H): HA 4.451 4.451 4.183 0.268 RESID 70 (H): C 175.306 175.306 175.947 -0.641 RESID 70 (H): CA 57.193 57.193 57.877 -0.684 RESID 70 (H): CB 28.587 28.587 29.071 -0.484 RESID 70 (H): H 6.865 6.865 7.696 -0.831 RESID 71 (N): N 112.710 112.710 118.125 -5.415 RESID 71 (N): HA 4.673 4.673 4.355 0.318 RESID 71 (N): C 176.752 176.752 175.468 1.284 RESID 71 (N): CA 52.366 52.366 52.847 -0.481 RESID 71 (N): CB 39.036 39.036 37.151 1.885 RESID 71 (N): H 7.594 7.594 7.269 0.325 RESID 72 (G): N 110.452 110.452 113.519 -3.067 RESID 72 (G): C 176.669 176.669 174.310 2.359 RESID 72 (G): CA 44.887 44.887 45.416 -0.529 RESID 72 (G): H 9.642 9.642 8.217 1.425 RESID 73 (T): N 112.024 112.024 115.105 -3.081 RESID 73 (T): HA 4.541 4.541 4.471 0.070 RESID 73 (T): C 176.905 176.905 173.861 3.044 RESID 73 (T): CA 62.235 62.235 61.964 0.271 RESID 73 (T): CB 70.677 70.677 71.389 -0.712 RESID 73 (T): H 7.967 7.967 7.854 0.113 RESID 74 (G): N 113.872 113.872 111.141 2.731 RESID 74 (G): C 176.149 176.149 174.337 1.812 RESID 74 (G): CA 45.126 45.126 45.702 -0.576 RESID 74 (G): H 8.711 8.711 8.161 0.550 RESID 75 (G): N 109.032 109.032 105.287 3.745 RESID 75 (G): C 173.012 173.012 174.073 -1.061 RESID 75 (G): CA 43.371 43.371 44.782 -1.411 RESID 75 (G): H 8.117 8.117 7.612 0.505 RESID 76 (K): N 115.705 115.705 120.080 -4.375 RESID 76 (K): HA 4.623 4.623 4.660 -0.037 RESID 76 (K): C 173.512 173.512 176.731 -3.219 RESID 76 (K): CA 55.975 55.975 56.111 -0.136 RESID 76 (K): CB 34.648 34.648 33.334 1.314 RESID 76 (K): H 7.034 7.034 7.810 -0.776 RESID 77 (S): N 114.354 114.354 115.420 -1.066 RESID 77 (S): HA 5.240 5.240 4.789 0.451 RESID 77 (S): C 176.746 176.746 176.218 0.528 RESID 77 (S): CA 57.077 57.077 57.638 -0.561 RESID 77 (S): CB 69.863 69.863 65.485 4.378 RESID 77 (S): H 7.793 7.793 8.214 -0.421 RESID 78 (I): N 111.394 111.394 114.761 -3.367 RESID 78 (I): HA 4.208 4.208 4.336 -0.128 RESID 78 (I): C 176.973 176.973 175.550 1.423 RESID 78 (I): CA 63.675 63.675 63.218 0.457 RESID 78 (I): CB 37.434 37.434 37.879 -0.445 RESID 78 (I): H 8.584 8.584 8.526 0.058 RESID 79 (Y): N 120.757 120.757 117.381 3.376 RESID 79 (Y): HA 4.718 4.718 4.427 0.291 RESID 79 (Y): C 176.316 176.316 176.047 0.269 RESID 79 (Y): CA 56.216 56.216 58.624 -2.408 RESID 79 (Y): CB 38.891 38.891 38.639 0.251 RESID 79 (Y): H 8.058 8.058 7.726 0.332 RESID 80 (G): N 106.521 106.521 106.208 0.313 RESID 80 (G): CA 46.021 46.021 44.888 1.133 RESID 80 (G): H 7.152 7.152 7.235 -0.083 RESID 81 (E): N 122.638 122.638 122.982 -0.344 RESID 81 (E): HA 4.008 4.008 4.051 -0.043 RESID 81 (E): C 176.729 176.729 175.444 1.285 RESID 81 (E): CA 60.602 60.602 59.380 1.222 RESID 81 (E): CB 29.927 29.927 29.959 -0.032 RESID 81 (E): H 8.884 8.884 8.659 0.225 RESID 82 (K): N 112.369 112.369 112.394 -0.025 RESID 82 (K): HA 5.577 5.577 4.589 0.988 RESID 82 (K): C 176.495 176.495 174.858 1.637 RESID 82 (K): CA 53.906 53.906 55.271 -1.365 RESID 82 (K): CB 36.614 36.614 35.559 1.055 RESID 82 (K): H 7.845 7.845 7.576 0.269 RESID 83 (F): N 116.638 116.638 114.309 2.329 RESID 83 (F): HA 5.000 5.000 5.059 -0.059 RESID 83 (F): C 174.501 174.501 172.872 1.629 RESID 83 (F): CA 56.032 56.032 56.311 -0.279 RESID 83 (F): CB 41.258 41.258 41.502 -0.244 RESID 83 (F): H 9.184 9.184 8.833 0.351 RESID 84 (E): N 119.642 119.642 118.284 1.358 RESID 84 (E): HA 3.862 3.862 4.210 -0.348 RESID 84 (E): C 177.248 177.248 175.399 1.849 RESID 84 (E): CA 56.452 56.452 54.745 1.707 RESID 84 (E): CB 29.329 29.329 30.985 -1.656 RESID 84 (E): H 9.294 9.294 8.373 0.921 RESID 85 (D): N 118.870 118.870 119.683 -0.813 RESID 85 (D): HA 4.285 4.285 4.523 -0.238 RESID 85 (D): C 177.100 177.100 176.367 0.733 RESID 85 (D): CA 54.486 54.486 54.383 0.103 RESID 85 (D): CB 40.954 40.954 41.391 -0.437 RESID 85 (D): H 8.609 8.609 8.411 0.198 RESID 86 (E): N 131.636 131.636 123.473 8.163 RESID 86 (E): HA 3.851 3.851 4.176 -0.325 RESID 86 (E): C 177.266 177.266 175.135 2.131 RESID 86 (E): CA 60.354 60.354 58.303 2.050 RESID 86 (E): CB 31.877 31.877 31.002 0.875 RESID 86 (E): H 9.474 9.474 8.863 0.611 RESID 87 (N): N 106.916 106.916 112.001 -5.085 RESID 87 (N): HA 4.187 4.187 4.558 -0.371 RESID 87 (N): C 171.751 171.751 173.989 -2.238 RESID 87 (N): CA 52.828 52.828 52.119 0.709 RESID 87 (N): CB 39.490 39.490 38.647 0.843 RESID 87 (N): H 7.084 7.084 7.462 -0.378 RESID 88 (F): N 113.116 113.116 120.636 -7.520 RESID 88 (F): HA 5.964 5.964 4.793 1.171 RESID 88 (F): C 178.688 178.688 175.906 2.782 RESID 88 (F): CA 55.847 55.847 57.639 -1.792 RESID 88 (F): CB 38.876 38.876 37.433 1.443 RESID 88 (F): H 8.356 8.356 8.894 -0.538 RESID 89 (I): N 119.794 119.794 119.842 -0.048 RESID 89 (I): HA 3.726 3.726 3.874 -0.148 RESID 89 (I): C 178.596 178.596 175.957 2.639 RESID 89 (I): CA 64.996 64.996 63.897 1.099 RESID 89 (I): CB 39.000 39.000 38.250 0.750 RESID 89 (I): H 8.314 8.314 7.580 0.734 RESID 90 (L): N 117.361 117.361 119.802 -2.441 RESID 90 (L): HA 4.516 4.516 4.349 0.167 RESID 90 (L): C 177.345 177.345 175.530 1.815 RESID 90 (L): CA 54.196 54.196 53.879 0.317 RESID 90 (L): CB 42.100 42.100 41.927 0.173 RESID 90 (L): H 7.777 7.777 7.993 -0.216 RESID 91 (K): N 119.096 119.096 122.323 -3.227 RESID 91 (K): HA 4.635 4.635 4.608 0.027 RESID 91 (K): C 177.296 177.296 176.590 0.706 RESID 91 (K): CA 54.689 54.689 54.944 -0.255 RESID 91 (K): CB 34.841 34.841 35.644 -0.803 RESID 91 (K): H 8.086 8.086 8.608 -0.522 RESID 92 (H): N 122.578 122.578 120.223 2.355 RESID 92 (H): HA 4.408 4.408 4.615 -0.207 RESID 92 (H): C 178.794 178.794 174.701 4.093 RESID 92 (H): CA 56.886 56.886 56.025 0.861 RESID 92 (H): CB 26.041 26.041 28.024 -1.983 RESID 92 (H): H 10.736 10.736 8.959 1.777 RESID 93 (T): N 110.479 110.479 114.258 -3.779 RESID 93 (T): HA 4.056 4.056 4.246 -0.190 RESID 93 (T): C 176.456 176.456 173.604 2.852 RESID 93 (T): CA 63.324 63.324 62.673 0.651 RESID 93 (T): CB 69.416 69.416 68.787 0.629 RESID 93 (T): H 7.315 7.315 7.484 -0.169 RESID 94 (G): N 107.272 107.272 107.781 -0.509 RESID 94 (G): C 178.117 178.117 171.778 6.339 RESID 94 (G): H 7.530 7.530 7.474 0.056 RESID 95 (P): HA 3.856 3.856 4.176 -0.320 RESID 95 (P): CA 62.687 62.687 62.570 0.117 RESID 95 (P): CB 32.137 32.137 32.362 -0.225 RESID 96 (G): N 110.210 110.210 111.571 -1.361 RESID 96 (G): C 174.025 174.025 174.780 -0.755 RESID 96 (G): CA 45.068 45.068 45.137 -0.069 RESID 96 (G): H 9.305 9.305 8.582 0.723 RESID 97 (I): N 121.517 121.517 121.578 -0.061 RESID 97 (I): HA 4.173 4.173 3.971 0.202 RESID 97 (I): C 174.196 174.196 174.404 -0.208 RESID 97 (I): CA 59.398 59.398 60.584 -1.187 RESID 97 (I): CB 37.922 37.922 36.437 1.486 RESID 97 (I): H 6.826 6.826 7.771 -0.945 RESID 98 (L): N 128.948 128.948 130.271 -1.323 RESID 98 (L): HA 5.010 5.010 4.968 0.042 RESID 98 (L): C 175.316 175.316 174.377 0.939 RESID 98 (L): CA 53.350 53.350 53.105 0.245 RESID 98 (L): CB 43.813 43.813 44.373 -0.560 RESID 98 (L): H 7.907 7.907 7.979 -0.072 RESID 99 (S): N 118.834 118.834 118.636 0.198 RESID 99 (S): HA 5.346 5.346 4.089 1.257 RESID 99 (S): C 175.732 175.732 172.427 3.305 RESID 99 (S): CA 55.011 55.011 56.684 -1.673 RESID 99 (S): CB 65.370 65.370 65.100 0.270 RESID 99 (S): H 8.307 8.307 8.265 0.042 RESID 100 (M): N 123.079 123.079 123.362 -0.283 RESID 100 (M): HA 5.338 5.338 4.794 0.544 RESID 100 (M): C 178.920 178.920 175.782 3.138 RESID 100 (M): CA 53.853 53.853 55.750 -1.897 RESID 100 (M): H 8.563 8.563 9.143 -0.580 RESID 101 (A): N 126.225 126.225 125.569 0.656 RESID 101 (A): HA 4.362 4.362 4.584 -0.222 RESID 101 (A): C 176.471 176.471 175.803 0.668 RESID 101 (A): CA 51.743 51.743 52.805 -1.062 RESID 101 (A): CB 19.619 19.619 20.074 -0.455 RESID 101 (A): H 8.114 8.114 8.235 -0.121 RESID 102 (N): N 113.398 113.398 116.274 -2.876 RESID 102 (N): HA 4.647 4.647 4.807 -0.160 RESID 102 (N): C 174.740 174.740 173.656 1.084 RESID 102 (N): CA 54.102 54.102 52.475 1.627 RESID 102 (N): CB 40.597 40.597 40.001 0.596 RESID 102 (N): H 8.062 8.062 7.925 0.137 RESID 103 (A): N 123.487 123.487 120.129 3.358 RESID 103 (A): HA 4.868 4.868 4.643 0.225 RESID 103 (A): C 177.823 177.823 176.934 0.889 RESID 103 (A): CA 50.380 50.380 52.137 -1.757 RESID 103 (A): CB 19.295 19.295 20.501 -1.206 RESID 103 (A): H 8.822 8.822 8.508 0.314 RESID 104 (G): N 109.271 109.271 106.785 2.486 RESID 104 (G): CA 43.559 43.559 45.425 -1.866 RESID 104 (G): H 8.181 8.181 7.908 0.273 RESID 105 (P): HA 4.385 4.385 4.489 -0.104 RESID 105 (P): C 177.209 177.209 177.205 0.004 RESID 105 (P): CA 63.976 63.976 62.844 1.132 RESID 105 (P): CB 32.136 32.136 32.085 0.051 RESID 106 (N): N 119.146 119.146 118.765 0.381 RESID 106 (N): HA 4.052 4.052 4.440 -0.388 RESID 106 (N): C 175.857 175.857 174.645 1.212 RESID 106 (N): CA 54.279 54.279 54.870 -0.591 RESID 106 (N): CB 37.248 37.248 38.049 -0.801 RESID 106 (N): H 8.912 8.912 9.100 -0.188 RESID 107 (T): N 110.101 110.101 106.214 3.887 RESID 107 (T): HA 4.493 4.493 4.323 0.170 RESID 107 (T): C 174.713 174.713 174.490 0.223 RESID 107 (T): CA 60.294 60.294 61.699 -1.405 RESID 107 (T): CB 69.030 69.030 70.037 -1.007 RESID 107 (T): H 10.191 10.191 7.476 2.715 RESID 108 (N): N 120.592 120.592 120.903 -0.311 RESID 108 (N): HA 4.210 4.210 4.419 -0.209 RESID 108 (N): C 175.078 175.078 175.317 -0.239 RESID 108 (N): CA 55.287 55.287 53.471 1.816 RESID 108 (N): CB 39.036 39.036 38.567 0.469 RESID 108 (N): H 7.410 7.410 7.369 0.041 RESID 109 (G): N 110.835 110.835 112.126 -1.291 RESID 109 (G): C 172.087 172.087 172.989 -0.902 RESID 109 (G): CA 45.940 45.940 45.376 0.564 RESID 109 (G): H 9.192 9.192 8.178 1.014 RESID 110 (S): N 117.149 117.149 115.677 1.472 RESID 110 (S): HA 4.751 4.751 5.163 -0.412 RESID 110 (S): C 177.075 177.075 174.131 2.944 RESID 110 (S): CA 57.526 57.526 56.163 1.363 RESID 110 (S): CB 66.180 66.180 65.400 0.780 RESID 110 (S): H 8.793 8.793 7.448 1.345 RESID 111 (Q): N 124.594 124.594 119.797 4.797 RESID 111 (Q): HA 4.225 4.225 4.069 0.156 RESID 111 (Q): C 179.174 179.174 175.161 4.013 RESID 111 (Q): CA 58.144 58.144 57.606 0.538 RESID 111 (Q): CB 31.558 31.558 28.633 2.925 RESID 111 (Q): H 8.438 8.438 8.542 -0.104 RESID 112 (F): N 118.008 118.008 113.636 4.372 RESID 112 (F): HA 5.806 5.806 5.398 0.408 RESID 112 (F): C 172.840 172.840 173.447 -0.607 RESID 112 (F): CA 55.584 55.584 55.656 -0.072 RESID 112 (F): CB 43.323 43.323 42.832 0.491 RESID 112 (F): H 8.120 8.120 8.270 -0.150 RESID 113 (F): N 116.406 116.406 114.444 1.962 RESID 113 (F): HA 5.739 5.739 5.421 0.318 RESID 113 (F): C 175.349 175.349 173.189 2.160 RESID 113 (F): CA 54.684 54.684 56.116 -1.432 RESID 113 (F): CB 42.825 42.825 42.557 0.268 RESID 113 (F): H 9.832 9.832 8.813 1.019 RESID 114 (I): N 118.683 118.683 120.322 -1.639 RESID 114 (I): HA 4.842 4.842 4.969 -0.127 RESID 114 (I): C 178.414 178.414 176.028 2.386 RESID 114 (I): CA 60.265 60.265 59.783 0.482 RESID 114 (I): CB 40.466 40.466 39.865 0.601 RESID 114 (I): H 9.156 9.156 9.086 0.070 RESID 115 (C): N 125.524 125.524 128.521 -2.997 RESID 115 (C): HA 4.808 4.808 4.441 0.367 RESID 115 (C): C 177.658 177.658 176.369 1.289 RESID 115 (C): CA 60.803 60.803 58.859 1.944 RESID 115 (C): CB 28.723 28.723 25.354 3.369 RESID 115 (C): H 9.616 9.616 8.992 0.624 RESID 116 (T): N 115.801 115.801 118.859 -3.058 RESID 116 (T): HA 4.380 4.380 4.145 0.235 RESID 116 (T): C 178.496 178.496 174.644 3.852 RESID 116 (T): CA 60.844 60.844 64.137 -3.293 RESID 116 (T): CB 66.730 66.730 69.042 -2.312 RESID 116 (T): H 8.990 8.990 8.440 0.550 RESID 117 (A): N 122.356 122.356 123.527 -1.171 RESID 117 (A): HA 4.420 4.420 4.619 -0.199 RESID 117 (A): C 176.114 176.114 175.471 0.643 RESID 117 (A): CA 50.668 50.668 50.306 0.362 RESID 117 (A): CB 22.795 22.795 20.859 1.936 RESID 117 (A): H 7.641 7.641 7.369 0.272 RESID 118 (K): N 119.855 119.855 118.535 1.320 RESID 118 (K): HA 3.840 3.840 4.369 -0.529 RESID 118 (K): C 177.211 177.211 176.064 1.147 RESID 118 (K): CA 57.913 57.913 56.226 1.687 RESID 118 (K): CB 32.708 32.708 30.787 1.921 RESID 118 (K): H 8.693 8.693 8.482 0.211 RESID 119 (T): N 119.004 119.004 116.128 2.876 RESID 119 (T): HA 3.730 3.730 3.477 0.253 RESID 119 (T): C 177.928 177.928 174.649 3.279 RESID 119 (T): CA 57.301 57.301 59.914 -2.613 RESID 119 (T): CB 68.717 68.717 67.680 1.037 RESID 119 (T): H 7.373 7.373 8.103 -0.730 RESID 120 (E): N 124.713 124.713 123.891 0.822 RESID 120 (E): HA 4.162 4.162 4.329 -0.167 RESID 120 (E): C 178.190 178.190 177.345 0.845 RESID 120 (E): CA 59.334 59.334 57.770 1.564 RESID 120 (E): CB 29.322 29.322 29.239 0.083 RESID 120 (E): H 9.139 9.139 7.711 1.428 RESID 121 (W): N 117.782 117.782 117.194 0.588 RESID 121 (W): HA 4.716 4.716 4.524 0.192 RESID 121 (W): C 177.244 177.244 176.375 0.869 RESID 121 (W): CA 59.748 59.748 57.256 2.492 RESID 121 (W): CB 26.947 26.947 28.744 -1.797 RESID 121 (W): H 7.297 7.297 7.475 -0.178 RESID 122 (L): N 119.806 119.806 118.921 0.885 RESID 122 (L): HA 4.315 4.315 4.316 -0.001 RESID 122 (L): C 173.304 173.304 176.415 -3.111 RESID 122 (L): CA 54.543 54.543 54.263 0.280 RESID 122 (L): CB 39.075 39.075 40.470 -1.395 RESID 122 (L): H 7.037 7.037 6.743 0.294 RESID 123 (D): N 122.205 122.205 121.141 1.064 RESID 123 (D): HA 5.222 5.222 4.718 0.504 RESID 123 (D): C 179.276 179.276 177.062 2.214 RESID 123 (D): CA 55.889 55.889 55.231 0.658 RESID 123 (D): CB 39.517 39.517 40.890 -1.373 RESID 123 (D): H 7.643 7.643 7.332 0.311 RESID 124 (G): N 111.205 111.205 111.556 -0.351 RESID 124 (G): C 173.148 173.148 174.530 -1.382 RESID 124 (G): CA 45.114 45.114 45.029 0.085 RESID 124 (G): H 9.550 9.550 8.585 0.965 RESID 125 (K): N 115.408 115.408 120.834 -5.426 RESID 125 (K): HA 4.173 4.173 4.363 -0.190 RESID 125 (K): C 176.351 176.351 176.335 0.016 RESID 125 (K): CA 56.341 56.341 55.741 0.600 RESID 125 (K): CB 35.504 35.504 33.601 1.903 RESID 125 (K): H 7.765 7.765 7.501 0.264 RESID 126 (H): N 119.526 119.526 115.773 3.753 RESID 126 (H): HA 4.863 4.863 4.653 0.210 RESID 126 (H): C 174.784 174.784 175.603 -0.819 RESID 126 (H): CA 54.923 54.923 55.903 -0.980 RESID 126 (H): CB 31.675 31.675 30.156 1.519 RESID 126 (H): H 7.600 7.600 8.732 -1.132 RESID 127 (V): N 125.009 125.009 120.431 4.578 RESID 127 (V): HA 4.307 4.307 3.811 0.496 RESID 127 (V): C 176.442 176.442 176.674 -0.232 RESID 127 (V): CA 63.893 63.893 63.395 0.499 RESID 127 (V): CB 33.553 33.553 31.273 2.280 RESID 127 (V): H 8.523 8.523 8.106 0.417 RESID 128 (V): N 133.065 133.065 125.542 7.523 RESID 128 (V): HA 4.176 4.176 3.591 0.585 RESID 128 (V): C 176.113 176.113 175.519 0.594 RESID 128 (V): CA 63.172 63.172 63.767 -0.595 RESID 128 (V): CB 31.612 31.612 31.799 -0.187 RESID 128 (V): H 9.474 9.474 7.651 1.823 RESID 129 (F): N 117.892 117.892 117.191 0.701 RESID 129 (F): HA 5.308 5.308 4.882 0.426 RESID 129 (F): C 173.725 173.725 174.216 -0.491 RESID 129 (F): CA 55.969 55.969 56.816 -0.847 RESID 129 (F): CB 42.581 42.581 41.104 1.477 RESID 129 (F): H 8.138 8.138 7.635 0.503 RESID 130 (G): N 110.747 110.747 106.482 4.265 RESID 130 (G): C 171.591 171.591 172.139 -0.548 RESID 130 (G): CA 46.505 46.505 44.020 2.485 RESID 130 (G): H 7.356 7.356 7.447 -0.091 RESID 131 (K): N 115.453 115.453 119.901 -4.448 RESID 131 (K): HA 5.246 5.246 4.960 0.286 RESID 131 (K): C 176.109 176.109 174.609 1.500 RESID 131 (K): CA 54.887 54.887 55.858 -0.972 RESID 131 (K): CB 36.077 36.077 37.237 -1.160 RESID 131 (K): H 8.390 8.390 8.123 0.267 RESID 132 (V): N 124.311 124.311 126.305 -1.994 RESID 132 (V): HA 3.955 3.955 4.098 -0.143 RESID 132 (V): C 176.489 176.489 175.339 1.150 RESID 132 (V): CA 64.284 64.284 63.137 1.147 RESID 132 (V): CB 32.709 32.709 32.800 -0.091 RESID 132 (V): H 9.071 9.071 8.676 0.395 RESID 133 (K): N 131.670 131.670 127.770 3.900 RESID 133 (K): HA 4.483 4.483 4.507 -0.024 RESID 133 (K): C 176.283 176.283 176.447 -0.164 RESID 133 (K): CA 56.978 56.978 56.480 0.498 RESID 133 (K): CB 34.028 34.028 33.753 0.275 RESID 133 (K): H 9.494 9.494 8.761 0.733 RESID 134 (E): N 118.417 118.417 120.446 -2.029 RESID 134 (E): HA 4.639 4.639 4.540 0.099 RESID 134 (E): C 175.925 175.925 176.119 -0.194 RESID 134 (E): CA 55.235 55.235 55.750 -0.515 RESID 134 (E): CB 32.909 32.909 32.325 0.584 RESID 134 (E): H 7.571 7.571 7.780 -0.209 RESID 135 (G): N 108.109 108.109 110.833 -2.724 RESID 135 (G): C 178.060 178.060 175.466 2.594 RESID 135 (G): CA 46.195 46.195 45.411 0.784 RESID 135 (G): H 8.695 8.695 8.840 -0.145 RESID 136 (M): N 122.582 122.582 119.660 2.922 RESID 136 (M): HA 4.496 4.496 4.249 0.247 RESID 136 (M): C 178.649 178.649 176.977 1.672 RESID 136 (M): CA 56.829 56.829 57.878 -1.049 RESID 136 (M): CB 30.215 30.215 32.313 -2.098 RESID 136 (M): H 8.854 8.854 8.312 0.542 RESID 137 (N): N 114.457 114.457 116.508 -2.051 RESID 137 (N): HA 4.504 4.504 4.610 -0.106 RESID 137 (N): C 178.441 178.441 177.736 0.705 RESID 137 (N): CA 55.819 55.819 56.650 -0.831 RESID 137 (N): CB 36.016 36.016 37.895 -1.879 RESID 137 (N): H 8.932 8.932 8.534 0.398 RESID 138 (I): N 124.190 124.190 119.854 4.336 RESID 138 (I): HA 3.800 3.800 3.926 -0.126 RESID 138 (I): C 178.595 178.595 177.834 0.761 RESID 138 (I): CA 61.581 61.581 63.625 -2.044 RESID 138 (I): CB 34.468 34.468 36.881 -2.413 RESID 138 (I): H 7.686 7.686 7.617 0.069 RESID 139 (V): N 121.912 121.912 120.149 1.763 RESID 139 (V): HA 3.879 3.879 3.593 0.286 RESID 139 (V): C 179.051 179.051 178.647 0.404 RESID 139 (V): CA 66.206 66.206 66.869 -0.663 RESID 139 (V): CB 31.195 31.195 30.727 0.468 RESID 139 (V): H 7.286 7.286 7.908 -0.622 RESID 140 (E): N 117.357 117.357 119.095 -1.738 RESID 140 (E): HA 4.095 4.095 4.018 0.077 RESID 140 (E): C 180.486 180.486 179.000 1.486 RESID 140 (E): CA 59.336 59.336 59.275 0.061 RESID 140 (E): CB 30.199 30.199 29.288 0.911 RESID 140 (E): H 8.309 8.309 7.960 0.349 RESID 141 (A): N 121.133 121.133 121.465 -0.332 RESID 141 (A): HA 4.118 4.118 4.144 -0.026 RESID 141 (A): C 181.524 181.524 178.990 2.534 RESID 141 (A): CA 54.771 54.771 54.764 0.007 RESID 141 (A): CB 18.207 18.207 18.616 -0.409 RESID 141 (A): H 7.539 7.539 7.785 -0.245 RESID 142 (M): N 117.513 117.513 115.236 2.277 RESID 142 (M): HA 3.993 3.993 4.751 -0.758 RESID 142 (M): C 178.862 178.862 178.322 0.540 RESID 142 (M): CA 59.678 59.678 58.294 1.383 RESID 142 (M): CB 33.723 33.723 32.901 0.822 RESID 142 (M): H 8.284 8.284 7.974 0.310 RESID 143 (E): N 116.365 116.365 121.295 -4.930 RESID 143 (E): HA 3.772 3.772 4.035 -0.263 RESID 143 (E): C 179.051 179.051 178.727 0.324 RESID 143 (E): CA 59.345 59.345 59.576 -0.231 RESID 143 (E): CB 30.470 30.470 29.544 0.926 RESID 143 (E): H 7.853 7.853 7.971 -0.118 RESID 144 (R): N 114.753 114.753 116.708 -1.955 RESID 144 (R): HA 3.978 3.978 4.037 -0.059 RESID 144 (R): C 178.222 178.222 177.434 0.788 RESID 144 (R): CA 57.669 57.669 57.953 -0.284 RESID 144 (R): CB 29.523 29.523 29.784 -0.261 RESID 144 (R): H 7.082 7.082 7.670 -0.588 RESID 145 (F): N 115.388 115.388 116.284 -0.896 RESID 145 (F): HA 4.851 4.851 4.504 0.347 RESID 145 (F): C 176.868 176.868 175.914 0.954 RESID 145 (F): CA 57.717 57.717 59.026 -1.309 RESID 145 (F): CB 38.998 38.998 38.829 0.169 RESID 145 (F): H 7.651 7.651 7.465 0.186 RESID 146 (G): N 104.842 104.842 107.336 -2.494 RESID 146 (G): C 172.946 172.946 173.888 -0.942 RESID 146 (G): CA 44.065 44.065 45.120 -1.055 RESID 146 (G): H 7.551 7.551 7.636 -0.085 RESID 147 (S): N 110.079 110.079 113.721 -3.642 RESID 147 (S): HA 4.813 4.813 4.814 -0.001 RESID 147 (S): C 176.384 176.384 175.394 0.990 RESID 147 (S): CA 58.165 58.165 57.149 1.016 RESID 147 (S): CB 65.804 65.804 66.760 -0.955 RESID 147 (S): H 8.229 8.229 8.101 0.128 RESID 148 (R): N 120.299 120.299 122.195 -1.896 RESID 148 (R): HA 4.221 4.221 4.207 0.014 RESID 148 (R): C 177.709 177.709 176.413 1.296 RESID 148 (R): CA 59.810 59.810 58.430 1.380 RESID 148 (R): CB 29.896 29.896 29.419 0.477 RESID 148 (R): H 8.850 8.850 8.790 0.060 RESID 149 (N): N 111.689 111.689 114.849 -3.160 RESID 149 (N): HA 4.901 4.901 4.694 0.207 RESID 149 (N): C 177.708 177.708 175.905 1.803 RESID 149 (N): CA 52.305 52.305 52.703 -0.398 RESID 149 (N): CB 38.477 38.477 38.010 0.467 RESID 149 (N): H 7.891 7.891 8.042 -0.151 RESID 150 (G): N 110.138 110.138 108.486 1.652 RESID 150 (G): C 174.368 174.368 174.060 0.308 RESID 150 (G): CA 45.257 45.257 44.954 0.303 RESID 150 (G): H 8.087 8.087 8.080 0.007 RESID 151 (K): N 119.859 119.859 121.934 -2.075 RESID 151 (K): HA 4.466 4.466 4.278 0.188 RESID 151 (K): C 179.533 179.533 175.934 3.599 RESID 151 (K): CA 57.088 57.088 56.737 0.351 RESID 151 (K): CB 32.435 32.435 33.340 -0.905 RESID 151 (K): H 7.534 7.534 7.756 -0.222 RESID 152 (T): N 116.442 116.442 116.118 0.324 RESID 152 (T): HA 5.579 5.579 4.924 0.655 RESID 152 (T): C 176.969 176.969 174.807 2.162 RESID 152 (T): CA 60.097 60.097 59.944 0.153 RESID 152 (T): CB 71.324 71.324 70.395 0.929 RESID 152 (T): H 8.837 8.837 8.287 0.550 RESID 153 (S): N 117.113 117.113 119.711 -2.598 RESID 153 (S): HA 4.574 4.574 4.368 0.206 RESID 153 (S): C 175.737 175.737 173.892 1.845 RESID 153 (S): CA 58.222 58.222 60.756 -2.534 RESID 153 (S): CB 63.922 63.922 63.703 0.219 RESID 153 (S): H 9.424 9.424 8.957 0.467 RESID 154 (K): N 119.347 119.347 118.698 0.649 RESID 154 (K): HA 4.594 4.594 4.433 0.161 RESID 154 (K): C 175.436 175.436 175.152 0.284 RESID 154 (K): CA 54.578 54.578 53.901 0.677 RESID 154 (K): CB 38.443 38.443 34.701 3.742 RESID 154 (K): H 7.566 7.566 7.571 -0.005 RESID 155 (K): N 121.869 121.869 125.287 -3.418 RESID 155 (K): HA 4.348 4.348 4.312 0.036 RESID 155 (K): C 176.946 176.946 176.076 0.870 RESID 155 (K): CA 56.325 56.325 55.522 0.803 RESID 155 (K): CB 32.136 32.136 30.898 1.238 RESID 155 (K): H 8.820 8.820 8.577 0.243 RESID 156 (I): N 134.145 134.145 128.476 5.669 RESID 156 (I): HA 5.134 5.134 5.038 0.096 RESID 156 (I): C 177.451 177.451 175.748 1.703 RESID 156 (I): CA 59.538 59.538 61.215 -1.677 RESID 156 (I): CB 37.167 37.167 38.581 -1.414 RESID 156 (I): H 9.609 9.609 8.085 1.524 RESID 157 (T): N 117.447 117.447 120.589 -3.142 RESID 157 (T): HA 5.311 5.311 5.096 0.215 RESID 157 (T): C 174.572 174.572 173.357 1.215 RESID 157 (T): CA 59.679 59.679 60.198 -0.519 RESID 157 (T): CB 72.708 72.708 71.513 1.195 RESID 157 (T): H 9.281 9.281 8.777 0.504 RESID 158 (I): N 121.950 121.950 125.834 -3.884 RESID 158 (I): HA 4.293 4.293 4.344 -0.051 RESID 158 (I): C 175.631 175.631 176.813 -1.182 RESID 158 (I): CA 60.992 60.992 62.166 -1.174 RESID 158 (I): CB 36.826 36.826 36.545 0.281 RESID 158 (I): H 8.624 8.624 8.395 0.229 RESID 159 (A): N 132.727 132.727 131.486 1.241 RESID 159 (A): HA 4.179 4.179 4.007 0.172 RESID 159 (A): C 179.489 179.489 176.541 2.948 RESID 159 (A): CA 54.243 54.243 55.120 -0.877 RESID 159 (A): CB 18.804 18.804 19.335 -0.531 RESID 159 (A): H 8.910 8.910 8.928 -0.018 RESID 160 (D): N 111.561 111.561 113.514 -1.953 RESID 160 (D): HA 4.937 4.937 4.914 0.023 RESID 160 (D): C 173.920 173.920 174.231 -0.311 RESID 160 (D): CA 52.873 52.873 53.683 -0.810 RESID 160 (D): CB 43.620 43.620 43.454 0.166 RESID 160 (D): H 8.107 8.107 7.698 0.409 RESID 161 (C): N 116.145 116.145 119.046 -2.901 RESID 161 (C): HA 4.626 4.626 5.738 -1.112 RESID 161 (C): C 173.426 173.426 174.944 -1.518 RESID 161 (C): CA 55.518 55.518 56.777 -1.259 RESID 161 (C): CB 31.463 31.463 32.217 -0.754 RESID 161 (C): H 8.640 8.640 8.488 0.152 RESID 162 (G): N 104.114 104.114 107.332 -3.218 RESID 162 (G): C 171.116 171.116 172.935 -1.819 RESID 162 (G): CA 45.436 45.436 44.704 0.732 RESID 162 (G): H 6.889 6.889 8.488 -1.599 RESID 163 (Q): N 121.022 121.022 118.987 2.035 RESID 163 (Q): HA 5.150 5.150 4.324 0.826 RESID 163 (Q): C 176.548 176.548 175.344 1.204 RESID 163 (Q): CA 54.794 54.794 55.611 -0.817 RESID 163 (Q): CB 30.765 30.765 29.334 1.431 RESID 163 (Q): H 9.062 9.062 7.925 1.137 RESID 164 (L): N 126.034 126.034 127.800 -1.766 RESID 164 (L): HA 4.641 4.641 4.310 0.331 RESID 164 (L): C 177.108 177.108 176.481 0.627 RESID 164 (L): CA 55.036 55.036 54.153 0.883 RESID 164 (L): CB 43.560 43.560 40.104 3.456 RESID 164 (L): H 8.639 8.639 8.511 0.128 N HA C CA CB H RESID 3 (N): 4.954 0.405 ----- -1.025 -0.507 0.719 RESID 4 (P): ----- 0.550 0.108 -0.407 1.266 ----- RESID 5 (T): -5.463 1.061 2.533 -1.404 0.767 0.560 RESID 6 (V): -4.568 1.062 0.255 -1.771 2.209 0.279 RESID 7 (F): -5.623 0.991 0.599 -0.244 0.554 0.848 RESID 8 (F): -6.008 0.231 2.125 -1.494 -0.550 0.870 RESID 9 (D): 2.414 0.645 1.201 1.091 -1.029 0.799 RESID 10 (I): 0.166 0.763 2.259 -1.328 0.626 0.639 RESID 11 (A): 1.842 0.194 0.361 0.431 0.009 0.977 RESID 12 (V): -4.722 0.556 1.517 -1.232 2.117 0.421 RESID 13 (D): 3.157 0.082 0.323 0.418 0.708 0.875 RESID 14 (G): -1.509 ----- 0.315 0.207 ----- 0.333 RESID 15 (E): 0.750 0.157 ----- -0.092 1.122 0.421 RESID 16 (P): ----- -0.181 0.733 1.088 0.760 ----- RESID 17 (L): -0.930 0.258 0.090 -0.126 1.177 0.811 RESID 18 (G): -1.974 ----- -0.790 -0.345 ----- -0.327 RESID 19 (R): 1.310 1.013 0.887 -0.484 0.816 -0.099 RESID 20 (V): 0.794 0.032 0.390 -0.568 0.661 0.777 RESID 21 (S): -3.066 0.339 0.926 -1.528 2.158 0.492 RESID 22 (F): -4.512 0.168 0.425 -0.951 0.471 0.677 RESID 23 (E): 2.977 0.122 0.929 -0.172 -0.769 -0.080 RESID 24 (L): -3.777 -0.268 1.007 -1.859 -0.008 -0.279 RESID 25 (F): 1.650 0.265 1.829 -2.105 -0.504 -0.574 RESID 26 (A): 3.973 -0.328 -1.098 -0.496 -0.014 0.776 RESID 27 (D): -1.491 -0.288 0.938 -0.643 -1.505 0.457 RESID 28 (K): -0.957 0.139 0.516 -1.105 0.910 -0.046 RESID 29 (V): -0.724 -0.281 ----- -0.510 -0.109 0.206 RESID 30 (P): ----- 0.027 3.242 0.593 -0.522 ----- RESID 31 (K): 4.501 0.046 3.996 1.113 0.422 2.610 RESID 32 (T): 10.166 -0.388 2.661 1.624 0.093 2.089 RESID 33 (A): 1.809 -0.090 0.214 1.206 -0.030 1.374 RESID 34 (E): -1.932 0.587 -0.156 -0.685 -1.293 0.134 RESID 35 (N): -2.617 -0.087 -1.582 0.698 1.455 -0.720 RESID 36 (F): -2.297 0.138 2.313 0.547 1.070 -0.195 RESID 37 (R): 1.250 -0.098 0.991 0.864 -0.300 0.875 RESID 38 (A): -2.747 -0.071 3.744 -0.175 -0.075 0.919 RESID 39 (L): 2.672 -0.319 1.433 -0.428 -0.280 0.440 RESID 40 (S): 4.231 0.007 -0.999 1.264 0.252 -0.159 RESID 41 (T): -2.365 0.263 2.761 -0.839 0.515 0.239 RESID 42 (G): -2.145 ----- 3.015 0.479 ----- -0.224 RESID 43 (E): -1.755 0.054 -0.212 0.690 ----- -0.037 RESID 44 (K): 2.007 0.027 0.736 0.021 -1.374 1.747 RESID 45 (G): -2.471 ----- -1.785 -1.582 ----- 0.256 RESID 46 (F): -7.261 0.417 -3.133 -3.238 0.907 -0.900 RESID 47 (G): -2.219 ----- -2.512 0.283 ----- -0.413 RESID 48 (Y): -6.961 0.064 3.775 -1.717 1.528 -1.152 RESID 49 (K): 0.221 -0.743 1.577 5.653 -1.440 0.508 RESID 50 (G): 2.430 ----- 0.783 0.383 ----- 1.318 RESID 51 (S): -1.540 -0.173 -2.287 -0.086 1.055 0.547 RESID 52 (C): -8.365 0.807 3.149 -0.616 2.841 1.373 RESID 53 (F): -0.896 0.558 -0.006 -0.941 1.813 -0.234 RESID 54 (H): 1.774 -0.172 2.089 2.501 0.034 -0.172 RESID 55 (R): 2.402 0.015 0.968 -0.595 1.673 -0.407 RESID 56 (I): 0.983 -0.068 0.643 1.086 -0.812 1.048 RESID 57 (I): 2.263 0.239 ----- -0.053 -1.134 0.072 RESID 58 (P): ----- 0.055 1.058 -0.380 0.309 ----- RESID 59 (G): 2.948 ----- -0.554 -0.601 ----- 1.183 RESID 60 (F): 0.904 0.228 1.320 -1.044 -1.859 -0.188 RESID 61 (M): -4.861 0.525 1.843 -0.341 -1.609 -0.162 RESID 62 (C): -7.781 0.002 0.842 0.379 2.519 -0.261 RESID 63 (Q): 0.089 0.407 0.736 0.353 -1.841 0.976 RESID 64 (G): -0.276 ----- 2.739 2.037 ----- -0.812 RESID 65 (G): 0.915 ----- 4.270 1.148 ----- 1.716 RESID 66 (D): 4.480 -0.734 0.132 -0.600 -4.998 1.805 RESID 67 (F): -4.406 0.221 -1.042 -4.554 -0.339 -2.245 RESID 68 (T): -9.096 0.536 1.767 -2.879 0.387 -0.528 RESID 69 (R): 0.404 0.704 ----- -2.229 3.864 -0.177 RESID 70 (H): -5.741 0.268 -0.641 -0.684 -0.484 -0.831 RESID 71 (N): -5.415 0.318 1.284 -0.481 1.885 0.325 RESID 72 (G): -3.067 ----- 2.359 -0.529 ----- 1.425 RESID 73 (T): -3.081 0.070 3.044 0.271 -0.712 0.113 RESID 74 (G): 2.731 ----- 1.812 -0.576 ----- 0.550 RESID 75 (G): 3.745 ----- -1.061 -1.411 ----- 0.505 RESID 76 (K): -4.375 -0.037 -3.219 -0.136 1.314 -0.776 RESID 77 (S): -1.066 0.451 0.528 -0.561 4.378 -0.421 RESID 78 (I): -3.367 -0.128 1.423 0.457 -0.445 0.058 RESID 79 (Y): 3.376 0.291 0.269 -2.408 0.251 0.332 RESID 80 (G): 0.313 ----- ----- 1.133 ----- -0.083 RESID 81 (E): -0.344 -0.043 1.285 1.222 -0.032 0.225 RESID 82 (K): -0.025 0.988 1.637 -1.365 1.055 0.269 RESID 83 (F): 2.329 -0.059 1.629 -0.279 -0.244 0.351 RESID 84 (E): 1.358 -0.348 1.849 1.707 -1.656 0.921 RESID 85 (D): -0.813 -0.238 0.733 0.103 -0.437 0.198 RESID 86 (E): 8.163 -0.325 2.131 2.050 0.875 0.611 RESID 87 (N): -5.085 -0.371 -2.238 0.709 0.843 -0.378 RESID 88 (F): -7.520 1.171 2.782 -1.792 1.443 -0.538 RESID 89 (I): -0.048 -0.148 2.639 1.099 0.750 0.734 RESID 90 (L): -2.441 0.167 1.815 0.317 0.173 -0.216 RESID 91 (K): -3.227 0.027 0.706 -0.255 -0.803 -0.522 RESID 92 (H): 2.355 -0.207 4.093 0.861 -1.983 1.777 RESID 93 (T): -3.779 -0.190 2.852 0.651 0.629 -0.169 RESID 94 (G): -0.509 ----- 6.339 ----- ----- 0.056 RESID 95 (P): ----- -0.320 ----- 0.117 -0.225 ----- RESID 96 (G): -1.361 ----- -0.755 -0.069 ----- 0.723 RESID 97 (I): -0.061 0.202 -0.208 -1.187 1.486 -0.945 RESID 98 (L): -1.323 0.042 0.939 0.245 -0.560 -0.072 RESID 99 (S): 0.198 1.257 3.305 -1.673 0.270 0.042 RESID 100 (M): -0.283 0.544 3.138 -1.897 ----- -0.580 RESID 101 (A): 0.656 -0.222 0.668 -1.062 -0.455 -0.121 RESID 102 (N): -2.876 -0.160 1.084 1.627 0.596 0.137 RESID 103 (A): 3.358 0.225 0.889 -1.757 -1.206 0.314 RESID 104 (G): 2.486 ----- ----- -1.866 ----- 0.273 RESID 105 (P): ----- -0.104 0.004 1.132 0.051 ----- RESID 106 (N): 0.381 -0.388 1.212 -0.591 -0.801 -0.188 RESID 107 (T): 3.887 0.170 0.223 -1.405 -1.007 2.715 RESID 108 (N): -0.311 -0.209 -0.239 1.816 0.469 0.041 RESID 109 (G): -1.291 ----- -0.902 0.564 ----- 1.014 RESID 110 (S): 1.472 -0.412 2.944 1.363 0.780 1.345 RESID 111 (Q): 4.797 0.156 4.013 0.538 2.925 -0.104 RESID 112 (F): 4.372 0.408 -0.607 -0.072 0.491 -0.150 RESID 113 (F): 1.962 0.318 2.160 -1.432 0.268 1.019 RESID 114 (I): -1.639 -0.127 2.386 0.482 0.601 0.070 RESID 115 (C): -2.997 0.367 1.289 1.944 3.369 0.624 RESID 116 (T): -3.058 0.235 3.852 -3.293 -2.312 0.550 RESID 117 (A): -1.171 -0.199 0.643 0.362 1.936 0.272 RESID 118 (K): 1.320 -0.529 1.147 1.687 1.921 0.211 RESID 119 (T): 2.876 0.253 3.279 -2.613 1.037 -0.730 RESID 120 (E): 0.822 -0.167 0.845 1.564 0.083 1.428 RESID 121 (W): 0.588 0.192 0.869 2.492 -1.797 -0.178 RESID 122 (L): 0.885 -0.001 -3.111 0.280 -1.395 0.294 RESID 123 (D): 1.064 0.504 2.214 0.658 -1.373 0.311 RESID 124 (G): -0.351 ----- -1.382 0.085 ----- 0.965 RESID 125 (K): -5.426 -0.190 0.016 0.600 1.903 0.264 RESID 126 (H): 3.753 0.210 -0.819 -0.980 1.519 -1.132 RESID 127 (V): 4.578 0.496 -0.232 0.499 2.280 0.417 RESID 128 (V): 7.523 0.585 0.594 -0.595 -0.187 1.823 RESID 129 (F): 0.701 0.426 -0.491 -0.847 1.477 0.503 RESID 130 (G): 4.265 ----- -0.548 2.485 ----- -0.091 RESID 131 (K): -4.448 0.286 1.500 -0.972 -1.160 0.267 RESID 132 (V): -1.994 -0.143 1.150 1.147 -0.091 0.395 RESID 133 (K): 3.900 -0.024 -0.164 0.498 0.275 0.733 RESID 134 (E): -2.029 0.099 -0.194 -0.515 0.584 -0.209 RESID 135 (G): -2.724 ----- 2.594 0.784 ----- -0.145 RESID 136 (M): 2.922 0.247 1.672 -1.049 -2.098 0.542 RESID 137 (N): -2.051 -0.106 0.705 -0.831 -1.879 0.398 RESID 138 (I): 4.336 -0.126 0.761 -2.044 -2.413 0.069 RESID 139 (V): 1.763 0.286 0.404 -0.663 0.468 -0.622 RESID 140 (E): -1.738 0.077 1.486 0.061 0.911 0.349 RESID 141 (A): -0.332 -0.026 2.534 0.007 -0.409 -0.245 RESID 142 (M): 2.277 -0.758 0.540 1.383 0.822 0.310 RESID 143 (E): -4.930 -0.263 0.324 -0.231 0.926 -0.118 RESID 144 (R): -1.955 -0.059 0.788 -0.284 -0.261 -0.588 RESID 145 (F): -0.896 0.347 0.954 -1.309 0.169 0.186 RESID 146 (G): -2.494 ----- -0.942 -1.055 ----- -0.085 RESID 147 (S): -3.642 -0.001 0.990 1.016 -0.955 0.128 RESID 148 (R): -1.896 0.014 1.296 1.380 0.477 0.060 RESID 149 (N): -3.160 0.207 1.803 -0.398 0.467 -0.151 RESID 150 (G): 1.652 ----- 0.308 0.303 ----- 0.007 RESID 151 (K): -2.075 0.188 3.599 0.351 -0.905 -0.222 RESID 152 (T): 0.324 0.655 2.162 0.153 0.929 0.550 RESID 153 (S): -2.598 0.206 1.845 -2.534 0.219 0.467 RESID 154 (K): 0.649 0.161 0.284 0.677 3.742 -0.005 RESID 155 (K): -3.418 0.036 0.870 0.803 1.238 0.243 RESID 156 (I): 5.669 0.096 1.703 -1.677 -1.414 1.524 RESID 157 (T): -3.142 0.215 1.215 -0.519 1.195 0.504 RESID 158 (I): -3.884 -0.051 -1.182 -1.174 0.281 0.229 RESID 159 (A): 1.241 0.172 2.948 -0.877 -0.531 -0.018 RESID 160 (D): -1.953 0.023 -0.311 -0.810 0.166 0.409 RESID 161 (C): -2.901 -1.112 -1.518 -1.259 -0.754 0.152 RESID 162 (G): -3.218 ----- -1.819 0.732 ----- -1.599 RESID 163 (Q): 2.035 0.826 1.204 -0.817 1.431 1.137 RESID 164 (L): -1.766 0.331 0.627 0.883 3.456 0.128 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 157 Average Difference: 0.555 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 183 Average Difference: -0.104 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 1.848 ppm Count: 155 Average Difference: -0.971 +/- 1.577 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 162 Average Difference: 0.172 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 138 Average Difference: -0.289 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 157 Average Difference: -0.277 +/- 0.721 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.652 -10.391 RESID 2 (V): HA 4.126 4.126 3.892 0.234 RESID 2 (V): C 176.404 176.404 175.061 1.343 RESID 2 (V): CA 61.417 61.417 63.909 -2.492 RESID 2 (V): CB 33.763 33.763 32.008 1.755 RESID 2 (V): H 8.447 8.447 8.457 -0.010 RESID 3 (N): N 126.056 126.056 119.404 6.652 RESID 3 (N): HA 5.205 5.205 4.774 0.431 RESID 3 (N): CA 50.987 50.987 52.567 -1.580 RESID 3 (N): CB 38.031 38.031 38.626 -0.595 RESID 3 (N): H 8.666 8.666 8.038 0.628 RESID 4 (P): HA 4.818 4.818 4.422 0.396 RESID 4 (P): C 176.242 176.242 175.776 0.466 RESID 4 (P): CA 62.832 62.832 62.894 -0.062 RESID 4 (P): CB 33.162 33.162 32.626 0.536 RESID 5 (T): N 115.265 115.265 115.357 -0.092 RESID 5 (T): HA 5.759 5.759 5.140 0.619 RESID 5 (T): C 176.483 176.483 174.265 2.218 RESID 5 (T): CA 60.867 60.867 61.121 -0.254 RESID 5 (T): CB 71.050 71.050 71.997 -0.947 RESID 5 (T): H 8.787 8.787 8.020 0.767 RESID 6 (V): N 120.640 120.640 120.662 -0.022 RESID 6 (V): HA 5.379 5.379 4.485 0.894 RESID 6 (V): C 174.710 174.710 173.828 0.882 RESID 6 (V): CA 58.881 58.881 59.850 -0.969 RESID 6 (V): CB 36.180 36.180 33.849 2.330 RESID 6 (V): H 8.805 8.805 8.901 -0.096 RESID 7 (F): N 119.359 119.359 124.712 -5.353 RESID 7 (F): HA 5.948 5.948 5.222 0.726 RESID 7 (F): C 173.634 173.634 173.484 0.150 RESID 7 (F): CA 55.925 55.925 55.811 0.114 RESID 7 (F): CB 43.166 43.166 42.461 0.705 RESID 7 (F): H 8.995 8.995 8.115 0.880 RESID 8 (F): N 117.097 117.097 123.721 -6.624 RESID 8 (F): HA 5.367 5.367 5.410 -0.043 RESID 8 (F): C 176.000 176.000 174.110 1.890 RESID 8 (F): CA 53.460 53.460 54.995 -1.535 RESID 8 (F): CB 42.791 42.791 43.407 -0.616 RESID 8 (F): H 9.571 9.571 8.690 0.881 RESID 9 (D): N 124.287 124.287 121.846 2.441 RESID 9 (D): HA 5.585 5.585 4.986 0.600 RESID 9 (D): C 176.286 176.286 174.921 1.365 RESID 9 (D): CA 54.831 54.831 53.759 1.072 RESID 9 (D): CB 41.366 41.366 43.241 -1.875 RESID 9 (D): H 9.301 9.301 8.771 0.530 RESID 10 (I): N 124.286 124.286 123.717 0.569 RESID 10 (I): HA 5.213 5.213 4.432 0.781 RESID 10 (I): C 177.031 177.031 174.729 2.302 RESID 10 (I): CA 58.233 58.233 59.360 -1.127 RESID 10 (I): CB 37.769 37.769 37.514 0.255 RESID 10 (I): H 9.059 9.059 8.358 0.701 RESID 11 (A): N 132.503 132.503 130.676 1.827 RESID 11 (A): HA 5.216 5.216 5.116 0.100 RESID 11 (A): C 175.928 175.928 175.555 0.373 RESID 11 (A): CA 50.948 50.948 50.807 0.141 RESID 11 (A): CB 22.804 22.804 21.427 1.377 RESID 11 (A): H 9.642 9.642 8.701 0.941 RESID 12 (V): N 118.551 118.551 125.211 -6.660 RESID 12 (V): HA 4.578 4.578 3.965 0.613 RESID 12 (V): C 177.347 177.347 176.020 1.327 RESID 12 (V): CA 60.457 60.457 62.249 -1.792 RESID 12 (V): CB 33.301 33.301 32.620 0.681 RESID 12 (V): H 8.984 8.984 8.223 0.761 RESID 13 (D): N 131.009 131.009 127.986 3.023 RESID 13 (D): HA 4.359 4.359 4.198 0.161 RESID 13 (D): C 176.795 176.795 176.634 0.161 RESID 13 (D): CA 55.880 55.880 55.448 0.432 RESID 13 (D): CB 39.999 39.999 39.575 0.424 RESID 13 (D): H 9.868 9.868 8.934 0.934 RESID 14 (G): N 101.848 101.848 105.321 -3.473 RESID 14 (G): C 174.700 174.700 174.297 0.403 RESID 14 (G): CA 45.303 45.303 45.345 -0.042 RESID 14 (G): H 8.578 8.578 8.004 0.574 RESID 15 (E): N 123.331 123.331 122.314 1.017 RESID 15 (E): HA 4.891 4.891 4.681 0.210 RESID 15 (E): CA 52.932 52.932 53.246 -0.314 RESID 15 (E): CB 30.468 30.468 29.621 0.847 RESID 15 (E): H 8.086 8.086 7.689 0.397 RESID 16 (P): HA 4.240 4.240 4.386 -0.146 RESID 16 (P): C 177.072 177.072 176.363 0.709 RESID 16 (P): CA 64.838 64.838 63.852 0.986 RESID 16 (P): CB 32.368 32.368 31.576 0.791 RESID 17 (L): N 126.051 126.051 127.000 -0.949 RESID 17 (L): HA 4.739 4.739 4.241 0.498 RESID 17 (L): C 176.975 176.975 176.911 0.064 RESID 17 (L): CA 55.511 55.511 55.633 -0.122 RESID 17 (L): CB 44.257 44.257 43.153 1.104 RESID 17 (L): H 9.237 9.237 8.477 0.760 RESID 18 (G): N 102.496 102.496 105.206 -2.710 RESID 18 (G): C 170.997 170.997 171.329 -0.332 RESID 18 (G): CA 44.713 44.713 44.584 0.129 RESID 18 (G): H 7.303 7.303 7.528 -0.225 RESID 19 (R): N 121.330 121.330 119.365 1.965 RESID 19 (R): HA 5.665 5.665 4.835 0.830 RESID 19 (R): C 176.011 176.011 174.639 1.372 RESID 19 (R): CA 55.106 55.106 54.846 0.260 RESID 19 (R): CB 33.587 33.587 32.928 0.659 RESID 19 (R): H 8.348 8.348 8.282 0.066 RESID 20 (V): N 126.859 126.859 121.933 4.926 RESID 20 (V): HA 4.650 4.650 4.585 0.065 RESID 20 (V): C 174.836 174.836 174.314 0.522 RESID 20 (V): CA 59.966 59.966 61.351 -1.385 RESID 20 (V): CB 35.034 35.034 36.035 -1.001 RESID 20 (V): H 9.400 9.400 8.302 1.098 RESID 21 (S): N 120.319 120.319 119.785 0.534 RESID 21 (S): HA 5.565 5.565 5.358 0.207 RESID 21 (S): C 174.694 174.694 173.182 1.512 RESID 21 (S): CA 55.462 55.462 56.851 -1.389 RESID 21 (S): CB 66.546 66.546 65.677 0.869 RESID 21 (S): H 8.791 8.791 8.419 0.372 RESID 22 (F): N 119.239 119.239 122.746 -3.507 RESID 22 (F): HA 5.279 5.279 5.045 0.234 RESID 22 (F): C 176.190 176.190 175.038 1.152 RESID 22 (F): CA 55.882 55.882 56.312 -0.430 RESID 22 (F): CB 42.673 42.673 41.483 1.190 RESID 22 (F): H 9.553 9.553 9.303 0.250 RESID 23 (E): N 123.308 123.308 124.271 -0.963 RESID 23 (E): HA 4.797 4.797 4.431 0.366 RESID 23 (E): C 175.673 175.673 175.701 -0.028 RESID 23 (E): CA 55.119 55.119 55.561 -0.442 RESID 23 (E): CB 32.058 32.058 30.305 1.753 RESID 23 (E): H 8.791 8.791 8.775 0.016 RESID 24 (L): N 122.539 122.539 127.770 -5.231 RESID 24 (L): HA 4.749 4.749 4.629 0.120 RESID 24 (L): C 178.229 178.229 177.388 0.841 RESID 24 (L): CA 51.899 51.899 54.314 -2.415 RESID 24 (L): CB 43.248 43.248 42.456 0.792 RESID 24 (L): H 8.198 8.198 8.655 -0.457 RESID 25 (F): N 124.715 124.715 123.727 0.988 RESID 25 (F): HA 5.171 5.171 4.809 0.362 RESID 25 (F): C 177.485 177.485 175.465 2.020 RESID 25 (F): CA 54.699 54.699 57.188 -2.489 RESID 25 (F): CB 36.100 36.100 36.692 -0.592 RESID 25 (F): H 8.864 8.864 9.049 -0.185 RESID 26 (A): N 128.663 128.663 124.824 3.839 RESID 26 (A): HA 3.838 3.838 4.192 -0.354 RESID 26 (A): C 177.291 177.291 177.771 -0.480 RESID 26 (A): CA 54.316 54.316 54.245 0.071 RESID 26 (A): CB 19.002 19.002 18.539 0.463 RESID 26 (A): H 8.480 8.480 7.856 0.624 RESID 27 (D): N 114.191 114.191 117.055 -2.864 RESID 27 (D): HA 4.197 4.197 4.492 -0.295 RESID 27 (D): C 177.976 177.976 177.173 0.803 RESID 27 (D): CA 55.410 55.410 55.683 -0.273 RESID 27 (D): CB 38.821 38.821 40.499 -1.678 RESID 27 (D): H 9.145 9.145 8.430 0.715 RESID 28 (K): N 118.107 118.107 118.329 -0.222 RESID 28 (K): HA 4.599 4.599 4.504 0.095 RESID 28 (K): C 177.840 177.840 177.539 0.301 RESID 28 (K): CA 56.262 56.262 57.313 -1.051 RESID 28 (K): CB 36.006 36.006 35.269 0.737 RESID 28 (K): H 7.569 7.569 7.689 -0.120 RESID 29 (V): N 114.551 114.551 115.240 -0.689 RESID 29 (V): HA 4.487 4.487 4.781 -0.294 RESID 29 (V): CA 58.309 58.309 58.623 -0.314 RESID 29 (V): CB 32.078 32.078 31.266 0.812 RESID 29 (V): H 8.364 8.364 8.155 0.209 RESID 30 (P): HA 4.450 4.450 4.326 0.124 RESID 30 (P): C 181.892 181.892 178.603 3.289 RESID 30 (P): CA 66.227 66.227 65.649 0.578 RESID 30 (P): CB 31.547 31.547 31.648 -0.101 RESID 31 (K): N 123.785 123.785 120.127 3.658 RESID 31 (K): HA 4.105 4.105 4.123 -0.018 RESID 31 (K): C 182.749 182.749 178.348 4.401 RESID 31 (K): CA 61.057 61.057 59.864 1.192 RESID 31 (K): CB 32.468 32.468 31.928 0.540 RESID 31 (K): H 10.684 10.684 8.567 2.117 RESID 32 (T): N 124.002 124.002 113.784 10.218 RESID 32 (T): HA 4.034 4.034 4.311 -0.277 RESID 32 (T): C 178.673 178.673 176.099 2.574 RESID 32 (T): CA 67.526 67.526 66.284 1.242 RESID 32 (T): CB 68.705 68.705 68.763 -0.058 RESID 32 (T): H 10.320 10.320 8.307 2.013 RESID 33 (A): N 125.616 125.616 123.810 1.806 RESID 33 (A): HA 4.092 4.092 4.128 -0.036 RESID 33 (A): C 179.174 179.174 178.834 0.340 RESID 33 (A): CA 55.972 55.972 55.099 0.873 RESID 33 (A): CB 18.414 18.414 18.173 0.241 RESID 33 (A): H 9.311 9.311 8.159 1.152 RESID 34 (E): N 117.376 117.376 119.078 -1.702 RESID 34 (E): HA 4.556 4.556 3.924 0.632 RESID 34 (E): C 178.418 178.418 178.533 -0.115 RESID 34 (E): CA 58.238 58.238 59.442 -1.204 RESID 34 (E): CB 28.181 28.181 29.626 -1.445 RESID 34 (E): H 8.069 8.069 8.026 0.043 RESID 35 (N): N 115.722 115.722 118.637 -2.915 RESID 35 (N): HA 4.108 4.108 4.239 -0.131 RESID 35 (N): C 175.568 175.568 177.168 -1.600 RESID 35 (N): CA 56.768 56.768 55.992 0.776 RESID 35 (N): CB 39.644 39.644 38.169 1.475 RESID 35 (N): H 7.193 7.193 7.793 -0.600 RESID 36 (F): N 117.929 117.929 120.562 -2.633 RESID 36 (F): HA 4.158 4.158 4.114 0.044 RESID 36 (F): C 179.707 179.707 177.386 2.321 RESID 36 (F): CA 61.589 61.589 61.017 0.572 RESID 36 (F): CB 39.948 39.948 38.906 1.042 RESID 36 (F): H 7.065 7.065 7.324 -0.259 RESID 37 (R): N 121.048 121.048 119.833 1.215 RESID 37 (R): HA 3.685 3.685 3.814 -0.129 RESID 37 (R): C 179.000 179.000 178.203 0.797 RESID 37 (R): CA 60.515 60.515 59.656 0.859 RESID 37 (R): CB 29.880 29.880 30.097 -0.217 RESID 37 (R): H 8.975 8.975 8.044 0.931 RESID 38 (A): N 119.232 119.232 121.731 -2.499 RESID 38 (A): HA 4.126 4.126 4.251 -0.125 RESID 38 (A): C 183.365 183.365 180.098 3.267 RESID 38 (A): CA 54.477 54.477 54.559 -0.082 RESID 38 (A): CB 18.405 18.405 18.453 -0.048 RESID 38 (A): H 8.741 8.741 7.874 0.867 RESID 39 (L): N 120.723 120.723 118.526 2.197 RESID 39 (L): HA 3.800 3.800 4.011 -0.211 RESID 39 (L): C 180.481 180.481 178.956 1.525 RESID 39 (L): CA 57.268 57.268 57.832 -0.564 RESID 39 (L): CB 41.218 41.218 41.644 -0.426 RESID 39 (L): H 8.212 8.212 7.842 0.370 RESID 40 (S): N 119.210 119.210 114.345 4.865 RESID 40 (S): HA 4.341 4.341 4.373 -0.032 RESID 40 (S): C 175.380 175.380 176.429 -1.049 RESID 40 (S): CA 62.924 62.924 61.728 1.196 RESID 40 (S): CB 62.992 62.992 62.920 0.071 RESID 40 (S): H 7.938 7.938 7.963 -0.025 RESID 41 (T): N 108.556 108.556 111.544 -2.988 RESID 41 (T): HA 4.508 4.508 4.293 0.215 RESID 41 (T): C 179.088 179.088 176.273 2.815 RESID 41 (T): CA 62.492 62.492 63.260 -0.768 RESID 41 (T): CB 69.663 69.663 69.207 0.456 RESID 41 (T): H 8.017 8.017 7.925 0.092 RESID 42 (G): N 108.433 108.433 110.272 -1.839 RESID 42 (G): C 178.676 178.676 175.928 2.748 RESID 42 (G): CA 45.840 45.840 45.409 0.431 RESID 42 (G): H 7.621 7.621 7.846 -0.225 RESID 43 (E): N 118.777 118.777 120.909 -2.132 RESID 43 (E): HA 4.171 4.171 4.075 0.096 RESID 43 (E): C 177.458 177.458 177.465 -0.007 RESID 43 (E): CA 58.580 58.580 58.154 0.427 RESID 43 (E): H 8.049 8.049 7.964 0.085 RESID 44 (K): N 118.526 118.526 115.807 2.719 RESID 44 (K): HA 4.342 4.342 4.306 0.036 RESID 44 (K): C 177.590 177.590 176.570 1.020 RESID 44 (K): CA 54.405 54.405 54.520 -0.115 RESID 44 (K): CB 30.488 30.488 32.397 -1.909 RESID 44 (K): H 9.123 9.123 7.323 1.800 RESID 45 (G): N 105.553 105.553 107.967 -2.414 RESID 45 (G): C 173.518 173.518 175.328 -1.810 RESID 45 (G): CA 44.612 44.612 46.090 -1.478 RESID 45 (G): H 7.970 7.970 7.652 0.318 RESID 46 (F): N 113.753 113.753 121.730 -7.977 RESID 46 (F): HA 4.678 4.678 4.072 0.606 RESID 46 (F): C 173.684 173.684 176.892 -3.208 RESID 46 (F): CA 54.077 54.077 57.423 -3.346 RESID 46 (F): CB 39.658 39.658 38.323 1.335 RESID 46 (F): H 6.469 6.469 7.074 -0.605 RESID 47 (G): N 104.722 104.722 105.860 -1.138 RESID 47 (G): C 172.446 172.446 174.908 -2.462 RESID 47 (G): CA 45.601 45.601 45.417 0.184 RESID 47 (G): H 7.756 7.756 8.080 -0.324 RESID 48 (Y): N 113.796 113.796 119.953 -6.157 RESID 48 (Y): HA 4.270 4.270 4.172 0.098 RESID 48 (Y): C 178.924 178.924 176.017 2.907 RESID 48 (Y): CA 57.365 57.365 58.979 -1.614 RESID 48 (Y): CB 38.832 38.832 37.087 1.745 RESID 48 (Y): H 6.948 6.948 8.079 -1.131 RESID 49 (K): N 124.858 124.858 125.873 -1.015 RESID 49 (K): HA 3.655 3.655 4.443 -0.788 RESID 49 (K): C 178.388 178.388 176.957 1.431 RESID 49 (K): CA 61.018 61.018 55.442 5.576 RESID 49 (K): CB 31.484 31.484 33.222 -1.738 RESID 49 (K): H 8.493 8.493 8.133 0.360 RESID 50 (G): N 117.833 117.833 115.315 2.518 RESID 50 (G): C 175.259 175.259 174.205 1.054 RESID 50 (G): CA 45.495 45.495 45.157 0.338 RESID 50 (G): H 9.509 9.509 8.465 1.044 RESID 51 (S): N 116.413 116.413 116.760 -0.347 RESID 51 (S): HA 4.516 4.516 4.427 0.089 RESID 51 (S): C 172.808 172.808 175.429 -2.621 RESID 51 (S): CA 59.043 59.043 58.237 0.806 RESID 51 (S): CB 63.781 63.781 63.455 0.326 RESID 51 (S): H 8.436 8.436 8.002 0.434 RESID 52 (C): N 115.156 115.156 126.066 -10.910 RESID 52 (C): HA 5.932 5.932 5.233 0.699 RESID 52 (C): C 177.437 177.437 174.900 2.537 RESID 52 (C): CA 55.998 55.998 56.352 -0.354 RESID 52 (C): CB 31.953 31.953 28.397 3.556 RESID 52 (C): H 9.875 9.875 8.429 1.446 RESID 53 (F): N 123.068 123.068 125.243 -2.175 RESID 53 (F): HA 4.899 4.899 4.320 0.579 RESID 53 (F): C 175.886 175.886 175.773 0.113 RESID 53 (F): CA 58.389 58.389 59.189 -0.800 RESID 53 (F): CB 39.535 39.535 37.772 1.764 RESID 53 (F): H 8.732 8.732 9.129 -0.397 RESID 54 (H): N 120.227 120.227 118.428 1.799 RESID 54 (H): HA 4.763 4.763 4.986 -0.223 RESID 54 (H): C 176.409 176.409 174.479 1.930 RESID 54 (H): CA 57.323 57.323 54.668 2.655 RESID 54 (H): CB 31.542 31.542 31.422 0.120 RESID 54 (H): H 7.696 7.696 7.779 -0.083 RESID 55 (R): N 123.202 123.202 121.180 2.022 RESID 55 (R): HA 5.118 5.118 5.228 -0.110 RESID 55 (R): C 174.511 174.511 173.389 1.122 RESID 55 (R): CA 54.913 54.913 55.824 -0.911 RESID 55 (R): CB 33.805 33.805 32.429 1.376 RESID 55 (R): H 7.089 7.089 7.332 -0.243 RESID 56 (I): N 126.621 126.621 125.849 0.772 RESID 56 (I): HA 4.659 4.659 4.757 -0.098 RESID 56 (I): C 174.633 174.633 174.055 0.578 RESID 56 (I): CA 61.585 61.585 60.382 1.203 RESID 56 (I): CB 41.452 41.452 42.499 -1.047 RESID 56 (I): H 9.201 9.201 8.244 0.957 RESID 57 (I): N 127.965 127.965 125.531 2.434 RESID 57 (I): HA 5.248 5.248 5.219 0.029 RESID 57 (I): CA 57.685 57.685 57.577 0.108 RESID 57 (I): CB 40.236 40.236 41.016 -0.780 RESID 57 (I): H 8.753 8.753 8.752 0.001 RESID 58 (P): HA 4.382 4.382 4.296 0.086 RESID 58 (P): C 178.669 178.669 177.826 0.843 RESID 58 (P): CA 63.086 63.086 63.417 -0.331 RESID 58 (P): CB 31.996 31.996 31.822 0.174 RESID 59 (G): N 114.176 114.176 111.133 3.043 RESID 59 (G): C 173.281 173.281 173.654 -0.373 RESID 59 (G): CA 45.259 45.259 46.081 -0.822 RESID 59 (G): H 9.752 9.752 8.689 1.063 RESID 60 (F): N 119.241 119.241 118.179 1.062 RESID 60 (F): HA 5.153 5.153 5.081 0.072 RESID 60 (F): C 174.401 174.401 173.320 1.081 RESID 60 (F): CA 56.867 56.867 58.162 -1.295 RESID 60 (F): CB 39.954 39.954 40.898 -0.944 RESID 60 (F): H 8.196 8.196 8.126 0.070 RESID 61 (M): N 111.262 111.262 118.405 -7.143 RESID 61 (M): HA 5.369 5.369 5.034 0.335 RESID 61 (M): C 175.163 175.163 173.132 2.031 RESID 61 (M): CA 55.062 55.062 54.752 0.310 RESID 61 (M): CB 35.010 35.010 36.244 -1.234 RESID 61 (M): H 8.128 8.128 8.160 -0.032 RESID 62 (C): N 114.848 114.848 123.088 -8.240 RESID 62 (C): HA 4.941 4.941 4.933 0.008 RESID 62 (C): C 174.075 174.075 173.412 0.663 RESID 62 (C): CA 57.485 57.485 56.467 1.018 RESID 62 (C): CB 30.392 30.392 28.525 1.867 RESID 62 (C): H 8.501 8.501 8.797 -0.296 RESID 63 (Q): N 126.854 126.854 126.856 -0.002 RESID 63 (Q): HA 5.410 5.410 4.835 0.575 RESID 63 (Q): C 175.024 175.024 174.304 0.720 RESID 63 (Q): CA 54.691 54.691 54.326 0.365 RESID 63 (Q): CB 30.529 30.529 32.058 -1.529 RESID 63 (Q): H 9.671 9.671 8.416 1.255 RESID 64 (G): N 110.745 110.745 111.007 -0.262 RESID 64 (G): C 174.113 174.113 171.633 2.480 RESID 64 (G): CA 44.788 44.788 42.272 2.516 RESID 64 (G): H 7.401 7.401 7.741 -0.340 RESID 65 (G): N 105.815 105.815 105.717 0.098 RESID 65 (G): C 176.175 176.175 172.171 4.004 RESID 65 (G): CA 46.659 46.659 45.582 1.077 RESID 65 (G): H 9.265 9.265 7.354 1.911 RESID 66 (D): N 123.911 123.911 117.745 6.166 RESID 66 (D): HA 4.337 4.337 5.138 -0.801 RESID 66 (D): C 177.105 177.105 176.080 1.025 RESID 66 (D): CA 51.592 51.592 51.499 0.093 RESID 66 (D): CB 38.926 38.926 44.154 -5.228 RESID 66 (D): H 9.950 9.950 8.077 1.873 RESID 67 (F): N 116.285 116.285 120.068 -3.783 RESID 67 (F): HA 4.655 4.655 4.377 0.278 RESID 67 (F): C 175.240 175.240 176.096 -0.856 RESID 67 (F): CA 55.683 55.683 60.030 -4.347 RESID 67 (F): CB 39.480 39.480 40.047 -0.567 RESID 67 (F): H 6.660 6.660 8.722 -2.062 RESID 68 (T): N 109.280 109.280 118.689 -9.409 RESID 68 (T): HA 4.692 4.692 4.211 0.481 RESID 68 (T): C 176.514 176.514 174.280 2.234 RESID 68 (T): CA 61.962 61.962 64.705 -2.743 RESID 68 (T): CB 68.922 68.922 68.405 0.517 RESID 68 (T): H 7.400 7.400 8.085 -0.685 RESID 69 (R): N 122.125 122.125 123.609 -1.484 RESID 69 (R): HA 4.421 4.421 3.723 0.698 RESID 69 (R): CA 55.265 55.265 57.541 -2.276 RESID 69 (R): CB 31.727 31.727 27.559 4.168 RESID 69 (R): H 8.719 8.719 9.006 -0.287 RESID 70 (H): N 111.574 111.574 116.467 -4.893 RESID 70 (H): HA 4.451 4.451 4.275 0.176 RESID 70 (H): C 175.306 175.306 175.503 -0.197 RESID 70 (H): CA 57.193 57.193 57.780 -0.587 RESID 70 (H): CB 28.587 28.587 29.076 -0.489 RESID 70 (H): H 6.865 6.865 7.619 -0.754 RESID 71 (N): N 112.710 112.710 118.753 -6.043 RESID 71 (N): HA 4.673 4.673 4.318 0.355 RESID 71 (N): C 176.752 176.752 175.879 0.873 RESID 71 (N): CA 52.366 52.366 53.499 -1.133 RESID 71 (N): CB 39.036 39.036 37.365 1.671 RESID 71 (N): H 7.594 7.594 7.427 0.167 RESID 72 (G): N 110.452 110.452 114.700 -4.248 RESID 72 (G): C 176.669 176.669 174.384 2.285 RESID 72 (G): CA 44.887 44.887 46.079 -1.192 RESID 72 (G): H 9.642 9.642 8.312 1.330 RESID 73 (T): N 112.024 112.024 115.526 -3.502 RESID 73 (T): HA 4.541 4.541 4.439 0.102 RESID 73 (T): C 176.905 176.905 173.831 3.074 RESID 73 (T): CA 62.235 62.235 62.182 0.053 RESID 73 (T): CB 70.677 70.677 71.088 -0.411 RESID 73 (T): H 7.967 7.967 7.445 0.522 RESID 74 (G): N 113.872 113.872 111.895 1.977 RESID 74 (G): C 176.149 176.149 174.443 1.706 RESID 74 (G): CA 45.126 45.126 45.788 -0.662 RESID 74 (G): H 8.711 8.711 8.073 0.638 RESID 75 (G): N 109.032 109.032 105.755 3.277 RESID 75 (G): C 173.012 173.012 173.906 -0.894 RESID 75 (G): CA 43.371 43.371 44.296 -0.925 RESID 75 (G): H 8.117 8.117 7.886 0.231 RESID 76 (K): N 115.705 115.705 120.486 -4.781 RESID 76 (K): HA 4.623 4.623 4.966 -0.343 RESID 76 (K): C 173.512 173.512 176.024 -2.512 RESID 76 (K): CA 55.975 55.975 56.379 -0.404 RESID 76 (K): CB 34.648 34.648 33.201 1.447 RESID 76 (K): H 7.034 7.034 7.890 -0.856 RESID 77 (S): N 114.354 114.354 115.106 -0.752 RESID 77 (S): HA 5.240 5.240 4.623 0.617 RESID 77 (S): C 176.746 176.746 176.269 0.477 RESID 77 (S): CA 57.077 57.077 56.958 0.119 RESID 77 (S): CB 69.863 69.863 66.150 3.713 RESID 77 (S): H 7.793 7.793 8.104 -0.311 RESID 78 (I): N 111.394 111.394 115.641 -4.247 RESID 78 (I): HA 4.208 4.208 4.109 0.099 RESID 78 (I): C 176.973 176.973 175.916 1.057 RESID 78 (I): CA 63.675 63.675 63.516 0.159 RESID 78 (I): CB 37.434 37.434 37.404 0.030 RESID 78 (I): H 8.584 8.584 8.470 0.114 RESID 79 (Y): N 120.757 120.757 116.915 3.842 RESID 79 (Y): HA 4.718 4.718 4.332 0.386 RESID 79 (Y): C 176.316 176.316 176.131 0.185 RESID 79 (Y): CA 56.216 56.216 58.720 -2.504 RESID 79 (Y): CB 38.891 38.891 38.656 0.235 RESID 79 (Y): H 8.058 8.058 7.816 0.242 RESID 80 (G): N 106.521 106.521 106.228 0.293 RESID 80 (G): CA 46.021 46.021 44.793 1.228 RESID 80 (G): H 7.152 7.152 7.357 -0.205 RESID 81 (E): N 122.638 122.638 123.392 -0.754 RESID 81 (E): HA 4.008 4.008 3.980 0.028 RESID 81 (E): C 176.729 176.729 175.528 1.201 RESID 81 (E): CA 60.602 60.602 59.368 1.234 RESID 81 (E): CB 29.927 29.927 30.057 -0.130 RESID 81 (E): H 8.884 8.884 8.639 0.245 RESID 82 (K): N 112.369 112.369 112.797 -0.428 RESID 82 (K): HA 5.577 5.577 4.575 1.002 RESID 82 (K): C 176.495 176.495 174.907 1.588 RESID 82 (K): CA 53.906 53.906 55.652 -1.746 RESID 82 (K): CB 36.614 36.614 35.467 1.147 RESID 82 (K): H 7.845 7.845 7.556 0.289 RESID 83 (F): N 116.638 116.638 114.568 2.070 RESID 83 (F): HA 5.000 5.000 4.944 0.056 RESID 83 (F): C 174.501 174.501 172.619 1.882 RESID 83 (F): CA 56.032 56.032 56.466 -0.434 RESID 83 (F): CB 41.258 41.258 41.265 -0.007 RESID 83 (F): H 9.184 9.184 9.079 0.105 RESID 84 (E): N 119.642 119.642 118.468 1.174 RESID 84 (E): HA 3.862 3.862 4.221 -0.359 RESID 84 (E): C 177.248 177.248 174.930 2.318 RESID 84 (E): CA 56.452 56.452 54.567 1.885 RESID 84 (E): CB 29.329 29.329 31.015 -1.686 RESID 84 (E): H 9.294 9.294 8.201 1.093 RESID 85 (D): N 118.870 118.870 119.554 -0.684 RESID 85 (D): HA 4.285 4.285 4.504 -0.219 RESID 85 (D): C 177.100 177.100 175.903 1.197 RESID 85 (D): CA 54.486 54.486 53.895 0.591 RESID 85 (D): CB 40.954 40.954 41.258 -0.304 RESID 85 (D): H 8.609 8.609 8.372 0.237 RESID 86 (E): N 131.636 131.636 123.192 8.444 RESID 86 (E): HA 3.851 3.851 4.201 -0.350 RESID 86 (E): C 177.266 177.266 175.471 1.795 RESID 86 (E): CA 60.354 60.354 57.469 2.885 RESID 86 (E): CB 31.877 31.877 30.615 1.262 RESID 86 (E): H 9.474 9.474 8.977 0.497 RESID 87 (N): N 106.916 106.916 115.739 -8.823 RESID 87 (N): HA 4.187 4.187 4.743 -0.556 RESID 87 (N): C 171.751 171.751 174.130 -2.379 RESID 87 (N): CA 52.828 52.828 52.084 0.744 RESID 87 (N): CB 39.490 39.490 39.255 0.235 RESID 87 (N): H 7.084 7.084 7.808 -0.724 RESID 88 (F): N 113.116 113.116 122.401 -9.285 RESID 88 (F): HA 5.964 5.964 4.801 1.163 RESID 88 (F): C 178.688 178.688 175.657 3.031 RESID 88 (F): CA 55.847 55.847 57.798 -1.951 RESID 88 (F): CB 38.876 38.876 37.553 1.323 RESID 88 (F): H 8.356 8.356 9.046 -0.690 RESID 89 (I): N 119.794 119.794 120.584 -0.790 RESID 89 (I): HA 3.726 3.726 4.051 -0.325 RESID 89 (I): C 178.596 178.596 175.822 2.774 RESID 89 (I): CA 64.996 64.996 63.150 1.846 RESID 89 (I): CB 39.000 39.000 38.589 0.411 RESID 89 (I): H 8.314 8.314 7.748 0.566 RESID 90 (L): N 117.361 117.361 121.060 -3.699 RESID 90 (L): HA 4.516 4.516 4.287 0.229 RESID 90 (L): C 177.345 177.345 175.901 1.444 RESID 90 (L): CA 54.196 54.196 53.910 0.286 RESID 90 (L): CB 42.100 42.100 41.095 1.005 RESID 90 (L): H 7.777 7.777 8.113 -0.336 RESID 91 (K): N 119.096 119.096 123.963 -4.867 RESID 91 (K): HA 4.635 4.635 4.545 0.090 RESID 91 (K): C 177.296 177.296 176.557 0.739 RESID 91 (K): CA 54.689 54.689 55.594 -0.905 RESID 91 (K): CB 34.841 34.841 33.863 0.978 RESID 91 (K): H 8.086 8.086 8.531 -0.445 RESID 92 (H): N 122.578 122.578 120.443 2.135 RESID 92 (H): HA 4.408 4.408 4.632 -0.224 RESID 92 (H): C 178.794 178.794 174.644 4.150 RESID 92 (H): CA 56.886 56.886 55.862 1.024 RESID 92 (H): CB 26.041 26.041 28.031 -1.990 RESID 92 (H): H 10.736 10.736 8.947 1.789 RESID 93 (T): N 110.479 110.479 114.389 -3.910 RESID 93 (T): HA 4.056 4.056 4.359 -0.302 RESID 93 (T): C 176.456 176.456 174.339 2.117 RESID 93 (T): CA 63.324 63.324 62.164 1.160 RESID 93 (T): CB 69.416 69.416 68.802 0.614 RESID 93 (T): H 7.315 7.315 7.746 -0.431 RESID 94 (G): N 107.272 107.272 110.234 -2.962 RESID 94 (G): C 178.117 178.117 171.692 6.425 RESID 94 (G): H 7.530 7.530 7.676 -0.146 RESID 95 (P): HA 3.856 3.856 4.465 -0.609 RESID 95 (P): CA 62.687 62.687 62.514 0.173 RESID 95 (P): CB 32.137 32.137 32.888 -0.751 RESID 96 (G): N 110.210 110.210 109.936 0.274 RESID 96 (G): C 174.025 174.025 175.125 -1.100 RESID 96 (G): CA 45.068 45.068 45.372 -0.304 RESID 96 (G): H 9.305 9.305 8.262 1.043 RESID 97 (I): N 121.517 121.517 122.318 -0.801 RESID 97 (I): HA 4.173 4.173 3.904 0.269 RESID 97 (I): C 174.196 174.196 174.909 -0.713 RESID 97 (I): CA 59.398 59.398 60.845 -1.447 RESID 97 (I): CB 37.922 37.922 35.393 2.529 RESID 97 (I): H 6.826 6.826 8.072 -1.246 RESID 98 (L): N 128.948 128.948 130.992 -2.044 RESID 98 (L): HA 5.010 5.010 4.771 0.239 RESID 98 (L): C 175.316 175.316 174.314 1.002 RESID 98 (L): CA 53.350 53.350 53.488 -0.138 RESID 98 (L): CB 43.813 43.813 43.033 0.780 RESID 98 (L): H 7.907 7.907 8.215 -0.308 RESID 99 (S): N 118.834 118.834 119.559 -0.725 RESID 99 (S): HA 5.346 5.346 4.094 1.252 RESID 99 (S): C 175.732 175.732 172.535 3.197 RESID 99 (S): CA 55.011 55.011 56.708 -1.696 RESID 99 (S): CB 65.370 65.370 64.730 0.640 RESID 99 (S): H 8.307 8.307 8.214 0.093 RESID 100 (M): N 123.079 123.079 124.494 -1.415 RESID 100 (M): HA 5.338 5.338 4.781 0.557 RESID 100 (M): C 178.920 178.920 176.161 2.759 RESID 100 (M): CA 53.853 53.853 56.410 -2.557 RESID 100 (M): H 8.563 8.563 9.491 -0.928 RESID 101 (A): N 126.225 126.225 125.145 1.080 RESID 101 (A): HA 4.362 4.362 4.803 -0.441 RESID 101 (A): C 176.471 176.471 175.740 0.731 RESID 101 (A): CA 51.743 51.743 52.762 -1.019 RESID 101 (A): CB 19.619 19.619 20.346 -0.727 RESID 101 (A): H 8.114 8.114 8.259 -0.145 RESID 102 (N): N 113.398 113.398 117.554 -4.156 RESID 102 (N): HA 4.647 4.647 4.779 -0.132 RESID 102 (N): C 174.740 174.740 174.002 0.738 RESID 102 (N): CA 54.102 54.102 52.658 1.444 RESID 102 (N): CB 40.597 40.597 39.603 0.994 RESID 102 (N): H 8.062 8.062 8.047 0.015 RESID 103 (A): N 123.487 123.487 121.700 1.787 RESID 103 (A): HA 4.868 4.868 4.484 0.384 RESID 103 (A): C 177.823 177.823 177.112 0.711 RESID 103 (A): CA 50.380 50.380 53.594 -3.214 RESID 103 (A): CB 19.295 19.295 20.032 -0.737 RESID 103 (A): H 8.822 8.822 8.743 0.079 RESID 104 (G): N 109.271 109.271 103.753 5.518 RESID 104 (G): CA 43.559 43.559 44.312 -0.753 RESID 104 (G): H 8.181 8.181 7.763 0.418 RESID 105 (P): HA 4.385 4.385 4.396 -0.011 RESID 105 (P): C 177.209 177.209 176.685 0.524 RESID 105 (P): CA 63.976 63.976 63.105 0.871 RESID 105 (P): CB 32.136 32.136 32.120 0.016 RESID 106 (N): N 119.146 119.146 117.939 1.207 RESID 106 (N): HA 4.052 4.052 4.422 -0.370 RESID 106 (N): C 175.857 175.857 175.436 0.421 RESID 106 (N): CA 54.279 54.279 54.956 -0.677 RESID 106 (N): CB 37.248 37.248 37.888 -0.640 RESID 106 (N): H 8.912 8.912 8.758 0.154 RESID 107 (T): N 110.101 110.101 112.702 -2.601 RESID 107 (T): HA 4.493 4.493 4.191 0.302 RESID 107 (T): C 174.713 174.713 174.569 0.144 RESID 107 (T): CA 60.294 60.294 63.408 -3.114 RESID 107 (T): CB 69.030 69.030 69.162 -0.132 RESID 107 (T): H 10.191 10.191 7.562 2.629 RESID 108 (N): N 120.592 120.592 120.363 0.229 RESID 108 (N): HA 4.210 4.210 4.311 -0.101 RESID 108 (N): C 175.078 175.078 175.481 -0.403 RESID 108 (N): CA 55.287 55.287 54.069 1.218 RESID 108 (N): CB 39.036 39.036 38.343 0.693 RESID 108 (N): H 7.410 7.410 7.506 -0.096 RESID 109 (G): N 110.835 110.835 110.759 0.076 RESID 109 (G): C 172.087 172.087 172.870 -0.783 RESID 109 (G): CA 45.940 45.940 45.474 0.466 RESID 109 (G): H 9.192 9.192 8.306 0.886 RESID 110 (S): N 117.149 117.149 114.965 2.184 RESID 110 (S): HA 4.751 4.751 5.092 -0.341 RESID 110 (S): C 177.075 177.075 173.999 3.076 RESID 110 (S): CA 57.526 57.526 56.351 1.175 RESID 110 (S): CB 66.180 66.180 65.441 0.739 RESID 110 (S): H 8.793 8.793 7.467 1.326 RESID 111 (Q): N 124.594 124.594 119.775 4.819 RESID 111 (Q): HA 4.225 4.225 3.956 0.269 RESID 111 (Q): C 179.174 179.174 175.273 3.901 RESID 111 (Q): CA 58.144 58.144 57.718 0.426 RESID 111 (Q): CB 31.558 31.558 28.517 3.042 RESID 111 (Q): H 8.438 8.438 8.458 -0.020 RESID 112 (F): N 118.008 118.008 113.950 4.058 RESID 112 (F): HA 5.806 5.806 5.367 0.439 RESID 112 (F): C 172.840 172.840 173.556 -0.716 RESID 112 (F): CA 55.584 55.584 55.888 -0.304 RESID 112 (F): CB 43.323 43.323 42.827 0.496 RESID 112 (F): H 8.120 8.120 8.032 0.088 RESID 113 (F): N 116.406 116.406 113.746 2.660 RESID 113 (F): HA 5.739 5.739 5.273 0.466 RESID 113 (F): C 175.349 175.349 173.099 2.250 RESID 113 (F): CA 54.684 54.684 56.303 -1.619 RESID 113 (F): CB 42.825 42.825 42.601 0.224 RESID 113 (F): H 9.832 9.832 8.815 1.017 RESID 114 (I): N 118.683 118.683 120.077 -1.394 RESID 114 (I): HA 4.842 4.842 5.064 -0.222 RESID 114 (I): C 178.414 178.414 175.830 2.584 RESID 114 (I): CA 60.265 60.265 59.724 0.541 RESID 114 (I): CB 40.466 40.466 40.455 0.011 RESID 114 (I): H 9.156 9.156 8.583 0.573 RESID 115 (C): N 125.524 125.524 128.267 -2.743 RESID 115 (C): HA 4.808 4.808 4.824 -0.016 RESID 115 (C): C 177.658 177.658 176.688 0.970 RESID 115 (C): CA 60.803 60.803 57.756 3.047 RESID 115 (C): CB 28.723 28.723 25.716 3.007 RESID 115 (C): H 9.616 9.616 8.962 0.654 RESID 116 (T): N 115.801 115.801 117.973 -2.172 RESID 116 (T): HA 4.380 4.380 4.212 0.168 RESID 116 (T): C 178.496 178.496 174.470 4.026 RESID 116 (T): CA 60.844 60.844 63.910 -3.066 RESID 116 (T): CB 66.730 66.730 69.153 -2.423 RESID 116 (T): H 8.990 8.990 8.351 0.639 RESID 117 (A): N 122.356 122.356 123.410 -1.054 RESID 117 (A): HA 4.420 4.420 4.672 -0.252 RESID 117 (A): C 176.114 176.114 175.348 0.766 RESID 117 (A): CA 50.668 50.668 50.393 0.275 RESID 117 (A): CB 22.795 22.795 21.258 1.537 RESID 117 (A): H 7.641 7.641 7.405 0.236 RESID 118 (K): N 119.855 119.855 119.395 0.460 RESID 118 (K): HA 3.840 3.840 4.406 -0.566 RESID 118 (K): C 177.211 177.211 176.287 0.924 RESID 118 (K): CA 57.913 57.913 56.205 1.708 RESID 118 (K): CB 32.708 32.708 30.733 1.975 RESID 118 (K): H 8.693 8.693 8.482 0.211 RESID 119 (T): N 119.004 119.004 116.069 2.935 RESID 119 (T): HA 3.730 3.730 3.536 0.194 RESID 119 (T): C 177.928 177.928 174.844 3.084 RESID 119 (T): CA 57.301 57.301 60.729 -3.428 RESID 119 (T): CB 68.717 68.717 68.055 0.662 RESID 119 (T): H 7.373 7.373 8.063 -0.690 RESID 120 (E): N 124.713 124.713 124.176 0.537 RESID 120 (E): HA 4.162 4.162 4.120 0.042 RESID 120 (E): C 178.190 178.190 177.621 0.569 RESID 120 (E): CA 59.334 59.334 58.535 0.799 RESID 120 (E): CB 29.322 29.322 29.021 0.301 RESID 120 (E): H 9.139 9.139 7.737 1.402 RESID 121 (W): N 117.782 117.782 115.991 1.791 RESID 121 (W): HA 4.716 4.716 4.518 0.198 RESID 121 (W): C 177.244 177.244 176.232 1.012 RESID 121 (W): CA 59.748 59.748 57.240 2.508 RESID 121 (W): CB 26.947 26.947 28.605 -1.658 RESID 121 (W): H 7.297 7.297 7.569 -0.272 RESID 122 (L): N 119.806 119.806 118.122 1.684 RESID 122 (L): HA 4.315 4.315 4.374 -0.059 RESID 122 (L): C 173.304 173.304 176.432 -3.128 RESID 122 (L): CA 54.543 54.543 53.977 0.566 RESID 122 (L): CB 39.075 39.075 41.043 -1.968 RESID 122 (L): H 7.037 7.037 6.751 0.286 RESID 123 (D): N 122.205 122.205 121.153 1.052 RESID 123 (D): HA 5.222 5.222 4.715 0.507 RESID 123 (D): C 179.276 179.276 177.076 2.200 RESID 123 (D): CA 55.889 55.889 55.807 0.082 RESID 123 (D): CB 39.517 39.517 40.434 -0.917 RESID 123 (D): H 7.643 7.643 7.382 0.261 RESID 124 (G): N 111.205 111.205 111.839 -0.634 RESID 124 (G): C 173.148 173.148 174.226 -1.078 RESID 124 (G): CA 45.114 45.114 44.702 0.412 RESID 124 (G): H 9.550 9.550 8.676 0.874 RESID 125 (K): N 115.408 115.408 121.297 -5.889 RESID 125 (K): HA 4.173 4.173 4.451 -0.278 RESID 125 (K): C 176.351 176.351 175.972 0.379 RESID 125 (K): CA 56.341 56.341 55.960 0.381 RESID 125 (K): CB 35.504 35.504 34.070 1.434 RESID 125 (K): H 7.765 7.765 7.719 0.046 RESID 126 (H): N 119.526 119.526 120.174 -0.648 RESID 126 (H): HA 4.863 4.863 4.785 0.078 RESID 126 (H): C 174.784 174.784 175.128 -0.344 RESID 126 (H): CA 54.923 54.923 55.729 -0.806 RESID 126 (H): CB 31.675 31.675 30.828 0.847 RESID 126 (H): H 7.600 7.600 8.671 -1.071 RESID 127 (V): N 125.009 125.009 125.264 -0.255 RESID 127 (V): HA 4.307 4.307 3.977 0.330 RESID 127 (V): C 176.442 176.442 176.245 0.197 RESID 127 (V): CA 63.893 63.893 63.237 0.656 RESID 127 (V): CB 33.553 33.553 31.909 1.644 RESID 127 (V): H 8.523 8.523 8.264 0.259 RESID 128 (V): N 133.065 133.065 124.418 8.647 RESID 128 (V): HA 4.176 4.176 3.347 0.829 RESID 128 (V): C 176.113 176.113 175.646 0.467 RESID 128 (V): CA 63.172 63.172 64.117 -0.945 RESID 128 (V): CB 31.612 31.612 31.764 -0.152 RESID 128 (V): H 9.474 9.474 7.743 1.731 RESID 129 (F): N 117.892 117.892 116.224 1.668 RESID 129 (F): HA 5.308 5.308 4.973 0.335 RESID 129 (F): C 173.725 173.725 174.278 -0.553 RESID 129 (F): CA 55.969 55.969 56.774 -0.805 RESID 129 (F): CB 42.581 42.581 41.310 1.271 RESID 129 (F): H 8.138 8.138 7.665 0.473 RESID 130 (G): N 110.747 110.747 107.012 3.735 RESID 130 (G): C 171.591 171.591 171.747 -0.156 RESID 130 (G): CA 46.505 46.505 44.685 1.820 RESID 130 (G): H 7.356 7.356 7.356 0.000 RESID 131 (K): N 115.453 115.453 121.427 -5.974 RESID 131 (K): HA 5.246 5.246 5.262 -0.016 RESID 131 (K): C 176.109 176.109 175.473 0.636 RESID 131 (K): CA 54.887 54.887 54.774 0.113 RESID 131 (K): CB 36.077 36.077 37.371 -1.294 RESID 131 (K): H 8.390 8.390 8.120 0.270 RESID 132 (V): N 124.311 124.311 127.973 -3.662 RESID 132 (V): HA 3.955 3.955 3.759 0.196 RESID 132 (V): C 176.489 176.489 176.432 0.057 RESID 132 (V): CA 64.284 64.284 63.949 0.335 RESID 132 (V): CB 32.709 32.709 30.900 1.809 RESID 132 (V): H 9.071 9.071 8.413 0.658 RESID 133 (K): N 131.670 131.670 127.247 4.423 RESID 133 (K): HA 4.483 4.483 4.326 0.157 RESID 133 (K): C 176.283 176.283 177.072 -0.789 RESID 133 (K): CA 56.978 56.978 56.788 0.190 RESID 133 (K): CB 34.028 34.028 33.318 0.710 RESID 133 (K): H 9.494 9.494 8.362 1.132 RESID 134 (E): N 118.417 118.417 119.627 -1.210 RESID 134 (E): HA 4.639 4.639 4.489 0.150 RESID 134 (E): C 175.925 175.925 176.538 -0.613 RESID 134 (E): CA 55.235 55.235 55.227 0.008 RESID 134 (E): CB 32.909 32.909 31.252 1.657 RESID 134 (E): H 7.571 7.571 7.695 -0.124 RESID 135 (G): N 108.109 108.109 111.719 -3.610 RESID 135 (G): C 178.060 178.060 175.405 2.655 RESID 135 (G): CA 46.195 46.195 45.709 0.486 RESID 135 (G): H 8.695 8.695 8.854 -0.159 RESID 136 (M): N 122.582 122.582 119.525 3.057 RESID 136 (M): HA 4.496 4.496 4.072 0.424 RESID 136 (M): C 178.649 178.649 177.063 1.586 RESID 136 (M): CA 56.829 56.829 57.043 -0.214 RESID 136 (M): CB 30.215 30.215 32.499 -2.284 RESID 136 (M): H 8.854 8.854 8.302 0.552 RESID 137 (N): N 114.457 114.457 117.068 -2.611 RESID 137 (N): HA 4.504 4.504 4.460 0.044 RESID 137 (N): C 178.441 178.441 177.602 0.839 RESID 137 (N): CA 55.819 55.819 56.376 -0.557 RESID 137 (N): CB 36.016 36.016 37.977 -1.961 RESID 137 (N): H 8.932 8.932 8.432 0.500 RESID 138 (I): N 124.190 124.190 118.865 5.325 RESID 138 (I): HA 3.800 3.800 3.855 -0.055 RESID 138 (I): C 178.595 178.595 177.651 0.944 RESID 138 (I): CA 61.581 61.581 63.547 -1.966 RESID 138 (I): CB 34.468 34.468 36.624 -2.156 RESID 138 (I): H 7.686 7.686 7.942 -0.256 RESID 139 (V): N 121.912 121.912 120.500 1.412 RESID 139 (V): HA 3.879 3.879 3.593 0.286 RESID 139 (V): C 179.051 179.051 178.543 0.508 RESID 139 (V): CA 66.206 66.206 66.923 -0.717 RESID 139 (V): CB 31.195 31.195 30.791 0.404 RESID 139 (V): H 7.286 7.286 7.777 -0.491 RESID 140 (E): N 117.357 117.357 119.143 -1.786 RESID 140 (E): HA 4.095 4.095 3.995 0.100 RESID 140 (E): C 180.486 180.486 179.067 1.419 RESID 140 (E): CA 59.336 59.336 59.318 0.018 RESID 140 (E): CB 30.199 30.199 29.295 0.904 RESID 140 (E): H 8.309 8.309 7.940 0.369 RESID 141 (A): N 121.133 121.133 121.736 -0.603 RESID 141 (A): HA 4.118 4.118 4.068 0.050 RESID 141 (A): C 181.524 181.524 179.435 2.089 RESID 141 (A): CA 54.771 54.771 54.971 -0.200 RESID 141 (A): CB 18.207 18.207 18.519 -0.312 RESID 141 (A): H 7.539 7.539 7.887 -0.348 RESID 142 (M): N 117.513 117.513 115.691 1.822 RESID 142 (M): HA 3.993 3.993 4.626 -0.633 RESID 142 (M): C 178.862 178.862 178.532 0.330 RESID 142 (M): CA 59.678 59.678 58.547 1.131 RESID 142 (M): CB 33.723 33.723 32.479 1.244 RESID 142 (M): H 8.284 8.284 8.035 0.249 RESID 143 (E): N 116.365 116.365 120.278 -3.913 RESID 143 (E): HA 3.772 3.772 4.037 -0.265 RESID 143 (E): C 179.051 179.051 178.578 0.473 RESID 143 (E): CA 59.345 59.345 59.253 0.092 RESID 143 (E): CB 30.470 30.470 29.466 1.004 RESID 143 (E): H 7.853 7.853 8.002 -0.149 RESID 144 (R): N 114.753 114.753 117.185 -2.432 RESID 144 (R): HA 3.978 3.978 4.025 -0.047 RESID 144 (R): C 178.222 178.222 177.350 0.872 RESID 144 (R): CA 57.669 57.669 57.862 -0.194 RESID 144 (R): CB 29.523 29.523 30.039 -0.516 RESID 144 (R): H 7.082 7.082 7.271 -0.189 RESID 145 (F): N 115.388 115.388 116.940 -1.552 RESID 145 (F): HA 4.851 4.851 4.547 0.304 RESID 145 (F): C 176.868 176.868 175.011 1.857 RESID 145 (F): CA 57.717 57.717 57.996 -0.279 RESID 145 (F): CB 38.998 38.998 38.326 0.672 RESID 145 (F): H 7.651 7.651 7.330 0.321 RESID 146 (G): N 104.842 104.842 107.411 -2.569 RESID 146 (G): C 172.946 172.946 173.561 -0.615 RESID 146 (G): CA 44.065 44.065 44.046 0.019 RESID 146 (G): H 7.551 7.551 7.537 0.014 RESID 147 (S): N 110.079 110.079 112.936 -2.857 RESID 147 (S): HA 4.813 4.813 4.839 -0.026 RESID 147 (S): C 176.384 176.384 175.556 0.828 RESID 147 (S): CA 58.165 58.165 57.033 1.132 RESID 147 (S): CB 65.804 65.804 66.505 -0.701 RESID 147 (S): H 8.229 8.229 8.132 0.097 RESID 148 (R): N 120.299 120.299 122.133 -1.834 RESID 148 (R): HA 4.221 4.221 4.208 0.013 RESID 148 (R): C 177.709 177.709 176.490 1.219 RESID 148 (R): CA 59.810 59.810 58.567 1.243 RESID 148 (R): CB 29.896 29.896 29.501 0.395 RESID 148 (R): H 8.850 8.850 8.788 0.062 RESID 149 (N): N 111.689 111.689 114.751 -3.062 RESID 149 (N): HA 4.901 4.901 4.699 0.202 RESID 149 (N): C 177.708 177.708 175.790 1.918 RESID 149 (N): CA 52.305 52.305 52.725 -0.420 RESID 149 (N): CB 38.477 38.477 38.080 0.397 RESID 149 (N): H 7.891 7.891 8.090 -0.199 RESID 150 (G): N 110.138 110.138 108.196 1.942 RESID 150 (G): C 174.368 174.368 173.535 0.833 RESID 150 (G): CA 45.257 45.257 44.893 0.364 RESID 150 (G): H 8.087 8.087 7.964 0.123 RESID 151 (K): N 119.859 119.859 122.596 -2.737 RESID 151 (K): HA 4.466 4.466 4.285 0.181 RESID 151 (K): C 179.533 179.533 176.140 3.393 RESID 151 (K): CA 57.088 57.088 56.568 0.520 RESID 151 (K): CB 32.435 32.435 33.535 -1.100 RESID 151 (K): H 7.534 7.534 7.653 -0.119 RESID 152 (T): N 116.442 116.442 116.439 0.003 RESID 152 (T): HA 5.579 5.579 4.590 0.989 RESID 152 (T): C 176.969 176.969 174.705 2.264 RESID 152 (T): CA 60.097 60.097 61.233 -1.136 RESID 152 (T): CB 71.324 71.324 69.121 2.204 RESID 152 (T): H 8.837 8.837 8.676 0.161 RESID 153 (S): N 117.113 117.113 120.430 -3.317 RESID 153 (S): HA 4.574 4.574 4.255 0.319 RESID 153 (S): C 175.737 175.737 174.666 1.071 RESID 153 (S): CA 58.222 58.222 60.901 -2.679 RESID 153 (S): CB 63.922 63.922 63.514 0.409 RESID 153 (S): H 9.424 9.424 8.880 0.544 RESID 154 (K): N 119.347 119.347 120.078 -0.731 RESID 154 (K): HA 4.594 4.594 4.500 0.094 RESID 154 (K): C 175.436 175.436 175.390 0.046 RESID 154 (K): CA 54.578 54.578 54.177 0.401 RESID 154 (K): CB 38.443 38.443 34.416 4.027 RESID 154 (K): H 7.566 7.566 7.516 0.050 RESID 155 (K): N 121.869 121.869 124.542 -2.673 RESID 155 (K): HA 4.348 4.348 4.348 0.000 RESID 155 (K): C 176.946 176.946 176.009 0.937 RESID 155 (K): CA 56.325 56.325 55.707 0.618 RESID 155 (K): CB 32.136 32.136 31.597 0.539 RESID 155 (K): H 8.820 8.820 8.493 0.327 RESID 156 (I): N 134.145 134.145 129.573 4.572 RESID 156 (I): HA 5.134 5.134 5.001 0.133 RESID 156 (I): C 177.451 177.451 175.489 1.962 RESID 156 (I): CA 59.538 59.538 60.396 -0.858 RESID 156 (I): CB 37.167 37.167 38.874 -1.707 RESID 156 (I): H 9.609 9.609 8.117 1.492 RESID 157 (T): N 117.447 117.447 118.261 -0.814 RESID 157 (T): HA 5.311 5.311 5.214 0.097 RESID 157 (T): C 174.572 174.572 174.084 0.488 RESID 157 (T): CA 59.679 59.679 59.389 0.290 RESID 157 (T): CB 72.708 72.708 72.108 0.600 RESID 157 (T): H 9.281 9.281 9.098 0.183 RESID 158 (I): N 121.950 121.950 123.173 -1.223 RESID 158 (I): HA 4.293 4.293 4.502 -0.209 RESID 158 (I): C 175.631 175.631 176.588 -0.957 RESID 158 (I): CA 60.992 60.992 61.540 -0.548 RESID 158 (I): CB 36.826 36.826 36.477 0.349 RESID 158 (I): H 8.624 8.624 8.355 0.269 RESID 159 (A): N 132.727 132.727 130.153 2.574 RESID 159 (A): HA 4.179 4.179 4.074 0.105 RESID 159 (A): C 179.489 179.489 176.910 2.579 RESID 159 (A): CA 54.243 54.243 54.588 -0.345 RESID 159 (A): CB 18.804 18.804 19.385 -0.581 RESID 159 (A): H 8.910 8.910 8.741 0.169 RESID 160 (D): N 111.561 111.561 114.108 -2.547 RESID 160 (D): HA 4.937 4.937 4.921 0.016 RESID 160 (D): C 173.920 173.920 174.028 -0.108 RESID 160 (D): CA 52.873 52.873 53.966 -1.093 RESID 160 (D): CB 43.620 43.620 43.383 0.236 RESID 160 (D): H 8.107 8.107 7.637 0.470 RESID 161 (C): N 116.145 116.145 118.177 -2.032 RESID 161 (C): HA 4.626 4.626 6.037 -1.411 RESID 161 (C): C 173.426 173.426 174.562 -1.136 RESID 161 (C): CA 55.518 55.518 55.973 -0.455 RESID 161 (C): CB 31.463 31.463 32.862 -1.399 RESID 161 (C): H 8.640 8.640 8.497 0.143 RESID 162 (G): N 104.114 104.114 108.350 -4.236 RESID 162 (G): C 171.116 171.116 173.113 -1.997 RESID 162 (G): CA 45.436 45.436 44.890 0.546 RESID 162 (G): H 6.889 6.889 8.655 -1.766 RESID 163 (Q): N 121.022 121.022 118.910 2.112 RESID 163 (Q): HA 5.150 5.150 4.226 0.924 RESID 163 (Q): C 176.548 176.548 174.589 1.959 RESID 163 (Q): CA 54.794 54.794 56.090 -1.296 RESID 163 (Q): CB 30.765 30.765 29.176 1.589 RESID 163 (Q): H 9.062 9.062 8.123 0.939 RESID 164 (L): N 126.034 126.034 126.416 -0.382 RESID 164 (L): HA 4.641 4.641 4.423 0.218 RESID 164 (L): C 177.108 177.108 176.491 0.617 RESID 164 (L): CA 55.036 55.036 54.004 1.032 RESID 164 (L): CB 43.560 43.560 41.231 2.329 RESID 164 (L): H 8.639 8.639 8.464 0.175 N HA C CA CB H RESID 3 (N): 6.652 0.431 ----- -1.580 -0.595 0.628 RESID 4 (P): ----- 0.396 0.466 -0.062 0.536 ----- RESID 5 (T): -0.092 0.619 2.218 -0.254 -0.947 0.767 RESID 6 (V): -0.022 0.894 0.882 -0.969 2.330 -0.096 RESID 7 (F): -5.353 0.726 0.150 0.114 0.705 0.880 RESID 8 (F): -6.624 -0.043 1.890 -1.535 -0.616 0.881 RESID 9 (D): 2.441 0.600 1.365 1.072 -1.875 0.530 RESID 10 (I): 0.569 0.781 2.302 -1.127 0.255 0.701 RESID 11 (A): 1.827 0.100 0.373 0.141 1.377 0.941 RESID 12 (V): -6.660 0.613 1.327 -1.792 0.681 0.761 RESID 13 (D): 3.023 0.161 0.161 0.432 0.424 0.934 RESID 14 (G): -3.473 ----- 0.403 -0.042 ----- 0.574 RESID 15 (E): 1.017 0.210 ----- -0.314 0.847 0.397 RESID 16 (P): ----- -0.146 0.709 0.986 0.791 ----- RESID 17 (L): -0.949 0.498 0.064 -0.122 1.104 0.760 RESID 18 (G): -2.710 ----- -0.332 0.129 ----- -0.225 RESID 19 (R): 1.965 0.830 1.372 0.260 0.659 0.066 RESID 20 (V): 4.926 0.065 0.522 -1.385 -1.001 1.098 RESID 21 (S): 0.534 0.207 1.512 -1.389 0.869 0.372 RESID 22 (F): -3.507 0.234 1.152 -0.430 1.190 0.250 RESID 23 (E): -0.963 0.366 -0.028 -0.442 1.753 0.016 RESID 24 (L): -5.231 0.120 0.841 -2.415 0.792 -0.457 RESID 25 (F): 0.988 0.362 2.020 -2.489 -0.592 -0.185 RESID 26 (A): 3.839 -0.354 -0.480 0.071 0.463 0.624 RESID 27 (D): -2.864 -0.295 0.803 -0.273 -1.678 0.715 RESID 28 (K): -0.222 0.095 0.301 -1.051 0.737 -0.120 RESID 29 (V): -0.689 -0.294 ----- -0.314 0.812 0.209 RESID 30 (P): ----- 0.124 3.289 0.578 -0.101 ----- RESID 31 (K): 3.658 -0.018 4.401 1.192 0.540 2.117 RESID 32 (T): 10.218 -0.277 2.574 1.242 -0.058 2.013 RESID 33 (A): 1.806 -0.036 0.340 0.873 0.241 1.152 RESID 34 (E): -1.702 0.632 -0.115 -1.204 -1.445 0.043 RESID 35 (N): -2.915 -0.131 -1.600 0.776 1.475 -0.600 RESID 36 (F): -2.633 0.044 2.321 0.572 1.042 -0.259 RESID 37 (R): 1.215 -0.129 0.797 0.859 -0.217 0.931 RESID 38 (A): -2.499 -0.125 3.267 -0.082 -0.048 0.867 RESID 39 (L): 2.197 -0.211 1.525 -0.564 -0.426 0.370 RESID 40 (S): 4.865 -0.032 -1.049 1.196 0.071 -0.025 RESID 41 (T): -2.988 0.215 2.815 -0.768 0.456 0.092 RESID 42 (G): -1.839 ----- 2.748 0.431 ----- -0.225 RESID 43 (E): -2.132 0.096 -0.007 0.427 ----- 0.085 RESID 44 (K): 2.719 0.036 1.020 -0.115 -1.909 1.800 RESID 45 (G): -2.414 ----- -1.810 -1.478 ----- 0.318 RESID 46 (F): -7.977 0.606 -3.208 -3.346 1.335 -0.605 RESID 47 (G): -1.138 ----- -2.462 0.184 ----- -0.324 RESID 48 (Y): -6.157 0.098 2.907 -1.614 1.745 -1.131 RESID 49 (K): -1.015 -0.788 1.431 5.576 -1.738 0.360 RESID 50 (G): 2.518 ----- 1.054 0.338 ----- 1.044 RESID 51 (S): -0.347 0.089 -2.621 0.806 0.326 0.434 RESID 52 (C): -10.910 0.699 2.537 -0.354 3.556 1.446 RESID 53 (F): -2.175 0.579 0.113 -0.800 1.764 -0.397 RESID 54 (H): 1.799 -0.223 1.930 2.655 0.120 -0.083 RESID 55 (R): 2.022 -0.110 1.122 -0.911 1.376 -0.243 RESID 56 (I): 0.772 -0.098 0.578 1.203 -1.047 0.957 RESID 57 (I): 2.434 0.029 ----- 0.108 -0.780 0.001 RESID 58 (P): ----- 0.086 0.843 -0.331 0.174 ----- RESID 59 (G): 3.043 ----- -0.373 -0.822 ----- 1.063 RESID 60 (F): 1.062 0.072 1.081 -1.295 -0.944 0.070 RESID 61 (M): -7.143 0.335 2.031 0.310 -1.234 -0.032 RESID 62 (C): -8.240 0.008 0.663 1.018 1.867 -0.296 RESID 63 (Q): -0.002 0.575 0.720 0.365 -1.529 1.255 RESID 64 (G): -0.262 ----- 2.480 2.516 ----- -0.340 RESID 65 (G): 0.098 ----- 4.004 1.077 ----- 1.911 RESID 66 (D): 6.166 -0.801 1.025 0.093 -5.228 1.873 RESID 67 (F): -3.783 0.278 -0.856 -4.347 -0.567 -2.062 RESID 68 (T): -9.409 0.481 2.234 -2.743 0.517 -0.685 RESID 69 (R): -1.484 0.698 ----- -2.276 4.168 -0.287 RESID 70 (H): -4.893 0.176 -0.197 -0.587 -0.489 -0.754 RESID 71 (N): -6.043 0.355 0.873 -1.133 1.671 0.167 RESID 72 (G): -4.248 ----- 2.285 -1.192 ----- 1.330 RESID 73 (T): -3.502 0.102 3.074 0.053 -0.411 0.522 RESID 74 (G): 1.977 ----- 1.706 -0.662 ----- 0.638 RESID 75 (G): 3.277 ----- -0.894 -0.925 ----- 0.231 RESID 76 (K): -4.781 -0.343 -2.512 -0.404 1.447 -0.856 RESID 77 (S): -0.752 0.617 0.477 0.119 3.713 -0.311 RESID 78 (I): -4.247 0.099 1.057 0.159 0.030 0.114 RESID 79 (Y): 3.842 0.386 0.185 -2.504 0.235 0.242 RESID 80 (G): 0.293 ----- ----- 1.228 ----- -0.205 RESID 81 (E): -0.754 0.028 1.201 1.234 -0.130 0.245 RESID 82 (K): -0.428 1.002 1.588 -1.746 1.147 0.289 RESID 83 (F): 2.070 0.056 1.882 -0.434 -0.007 0.105 RESID 84 (E): 1.174 -0.359 2.318 1.885 -1.686 1.093 RESID 85 (D): -0.684 -0.219 1.197 0.591 -0.304 0.237 RESID 86 (E): 8.444 -0.350 1.795 2.885 1.262 0.497 RESID 87 (N): -8.823 -0.556 -2.379 0.744 0.235 -0.724 RESID 88 (F): -9.285 1.163 3.031 -1.951 1.323 -0.690 RESID 89 (I): -0.790 -0.325 2.774 1.846 0.411 0.566 RESID 90 (L): -3.699 0.229 1.444 0.286 1.005 -0.336 RESID 91 (K): -4.867 0.090 0.739 -0.905 0.978 -0.445 RESID 92 (H): 2.135 -0.224 4.150 1.024 -1.990 1.789 RESID 93 (T): -3.910 -0.302 2.117 1.160 0.614 -0.431 RESID 94 (G): -2.962 ----- 6.425 ----- ----- -0.146 RESID 95 (P): ----- -0.609 ----- 0.173 -0.751 ----- RESID 96 (G): 0.274 ----- -1.100 -0.304 ----- 1.043 RESID 97 (I): -0.801 0.269 -0.713 -1.447 2.529 -1.246 RESID 98 (L): -2.044 0.239 1.002 -0.138 0.780 -0.308 RESID 99 (S): -0.725 1.252 3.197 -1.696 0.640 0.093 RESID 100 (M): -1.415 0.557 2.759 -2.557 ----- -0.928 RESID 101 (A): 1.080 -0.441 0.731 -1.019 -0.727 -0.145 RESID 102 (N): -4.156 -0.132 0.738 1.444 0.994 0.015 RESID 103 (A): 1.787 0.384 0.711 -3.214 -0.737 0.079 RESID 104 (G): 5.518 ----- ----- -0.753 ----- 0.418 RESID 105 (P): ----- -0.011 0.524 0.871 0.016 ----- RESID 106 (N): 1.207 -0.370 0.421 -0.677 -0.640 0.154 RESID 107 (T): -2.601 0.302 0.144 -3.114 -0.132 2.629 RESID 108 (N): 0.229 -0.101 -0.403 1.218 0.693 -0.096 RESID 109 (G): 0.076 ----- -0.783 0.466 ----- 0.886 RESID 110 (S): 2.184 -0.341 3.076 1.175 0.739 1.326 RESID 111 (Q): 4.819 0.269 3.901 0.426 3.042 -0.020 RESID 112 (F): 4.058 0.439 -0.716 -0.304 0.496 0.088 RESID 113 (F): 2.660 0.466 2.250 -1.619 0.224 1.017 RESID 114 (I): -1.394 -0.222 2.584 0.541 0.011 0.573 RESID 115 (C): -2.743 -0.016 0.970 3.047 3.007 0.654 RESID 116 (T): -2.172 0.168 4.026 -3.066 -2.423 0.639 RESID 117 (A): -1.054 -0.252 0.766 0.275 1.537 0.236 RESID 118 (K): 0.460 -0.566 0.924 1.708 1.975 0.211 RESID 119 (T): 2.935 0.194 3.084 -3.428 0.662 -0.690 RESID 120 (E): 0.537 0.042 0.569 0.799 0.301 1.402 RESID 121 (W): 1.791 0.198 1.012 2.508 -1.658 -0.272 RESID 122 (L): 1.684 -0.059 -3.128 0.566 -1.968 0.286 RESID 123 (D): 1.052 0.507 2.200 0.082 -0.917 0.261 RESID 124 (G): -0.634 ----- -1.078 0.412 ----- 0.874 RESID 125 (K): -5.889 -0.278 0.379 0.381 1.434 0.046 RESID 126 (H): -0.648 0.078 -0.344 -0.806 0.847 -1.071 RESID 127 (V): -0.255 0.330 0.197 0.656 1.644 0.259 RESID 128 (V): 8.647 0.829 0.467 -0.945 -0.152 1.731 RESID 129 (F): 1.668 0.335 -0.553 -0.805 1.271 0.473 RESID 130 (G): 3.735 ----- -0.156 1.820 ----- 0.000 RESID 131 (K): -5.974 -0.016 0.636 0.113 -1.294 0.270 RESID 132 (V): -3.662 0.196 0.057 0.335 1.809 0.658 RESID 133 (K): 4.423 0.157 -0.789 0.190 0.710 1.132 RESID 134 (E): -1.210 0.150 -0.613 0.008 1.657 -0.124 RESID 135 (G): -3.610 ----- 2.655 0.486 ----- -0.159 RESID 136 (M): 3.057 0.424 1.586 -0.214 -2.284 0.552 RESID 137 (N): -2.611 0.044 0.839 -0.557 -1.961 0.500 RESID 138 (I): 5.325 -0.055 0.944 -1.966 -2.156 -0.256 RESID 139 (V): 1.412 0.286 0.508 -0.717 0.404 -0.491 RESID 140 (E): -1.786 0.100 1.419 0.018 0.904 0.369 RESID 141 (A): -0.603 0.050 2.089 -0.200 -0.312 -0.348 RESID 142 (M): 1.822 -0.633 0.330 1.131 1.244 0.249 RESID 143 (E): -3.913 -0.265 0.473 0.092 1.004 -0.149 RESID 144 (R): -2.432 -0.047 0.872 -0.194 -0.516 -0.189 RESID 145 (F): -1.552 0.304 1.857 -0.279 0.672 0.321 RESID 146 (G): -2.569 ----- -0.615 0.019 ----- 0.014 RESID 147 (S): -2.857 -0.026 0.828 1.132 -0.701 0.097 RESID 148 (R): -1.834 0.013 1.219 1.243 0.395 0.062 RESID 149 (N): -3.062 0.202 1.918 -0.420 0.397 -0.199 RESID 150 (G): 1.942 ----- 0.833 0.364 ----- 0.123 RESID 151 (K): -2.737 0.181 3.393 0.520 -1.100 -0.119 RESID 152 (T): 0.003 0.989 2.264 -1.136 2.204 0.161 RESID 153 (S): -3.317 0.319 1.071 -2.679 0.409 0.544 RESID 154 (K): -0.731 0.094 0.046 0.401 4.027 0.050 RESID 155 (K): -2.673 0.000 0.937 0.618 0.539 0.327 RESID 156 (I): 4.572 0.133 1.962 -0.858 -1.707 1.492 RESID 157 (T): -0.814 0.097 0.488 0.290 0.600 0.183 RESID 158 (I): -1.223 -0.209 -0.957 -0.548 0.349 0.269 RESID 159 (A): 2.574 0.105 2.579 -0.345 -0.581 0.169 RESID 160 (D): -2.547 0.016 -0.108 -1.093 0.236 0.470 RESID 161 (C): -2.032 -1.411 -1.136 -0.455 -1.399 0.143 RESID 162 (G): -4.236 ----- -1.997 0.546 ----- -1.766 RESID 163 (Q): 2.112 0.924 1.959 -1.296 1.589 0.939 RESID 164 (L): -0.382 0.218 0.617 1.032 2.329 0.175 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 157 Average Difference: 0.683 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 183 Average Difference: -0.116 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.804 ppm Count: 155 Average Difference: -0.963 +/- 1.530 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 162 Average Difference: 0.166 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 138 Average Difference: -0.315 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 157 Average Difference: -0.273 +/- 0.711 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.325 -10.064 RESID 2 (V): HA 4.126 4.126 4.111 0.015 RESID 2 (V): C 176.404 176.404 175.194 1.210 RESID 2 (V): CA 61.417 61.417 62.388 -0.971 RESID 2 (V): CB 33.763 33.763 32.494 1.269 RESID 2 (V): H 8.447 8.447 8.224 0.223 RESID 3 (N): N 126.056 126.056 120.819 5.237 RESID 3 (N): HA 5.205 5.205 4.658 0.547 RESID 3 (N): CA 50.987 50.987 52.487 -1.500 RESID 3 (N): CB 38.031 38.031 38.558 -0.527 RESID 3 (N): H 8.666 8.666 8.019 0.647 RESID 4 (P): HA 4.818 4.818 4.314 0.504 RESID 4 (P): C 176.242 176.242 175.921 0.321 RESID 4 (P): CA 62.832 62.832 63.207 -0.375 RESID 4 (P): CB 33.162 33.162 31.869 1.293 RESID 5 (T): N 115.265 115.265 120.477 -5.212 RESID 5 (T): HA 5.759 5.759 4.745 1.014 RESID 5 (T): C 176.483 176.483 174.277 2.206 RESID 5 (T): CA 60.867 60.867 62.250 -1.383 RESID 5 (T): CB 71.050 71.050 70.013 1.037 RESID 5 (T): H 8.787 8.787 8.270 0.517 RESID 6 (V): N 120.640 120.640 121.856 -1.216 RESID 6 (V): HA 5.379 5.379 4.480 0.899 RESID 6 (V): C 174.710 174.710 173.541 1.169 RESID 6 (V): CA 58.881 58.881 59.336 -0.455 RESID 6 (V): CB 36.180 36.180 34.421 1.759 RESID 6 (V): H 8.805 8.805 8.511 0.294 RESID 7 (F): N 119.359 119.359 124.099 -4.740 RESID 7 (F): HA 5.948 5.948 5.175 0.773 RESID 7 (F): C 173.634 173.634 173.039 0.595 RESID 7 (F): CA 55.925 55.925 55.908 0.017 RESID 7 (F): CB 43.166 43.166 42.571 0.595 RESID 7 (F): H 8.995 8.995 7.919 1.076 RESID 8 (F): N 117.097 117.097 122.488 -5.391 RESID 8 (F): HA 5.367 5.367 5.019 0.348 RESID 8 (F): C 176.000 176.000 173.898 2.102 RESID 8 (F): CA 53.460 53.460 55.801 -2.341 RESID 8 (F): CB 42.791 42.791 43.438 -0.647 RESID 8 (F): H 9.571 9.571 8.409 1.162 RESID 9 (D): N 124.287 124.287 122.294 1.993 RESID 9 (D): HA 5.585 5.585 5.077 0.508 RESID 9 (D): C 176.286 176.286 175.022 1.264 RESID 9 (D): CA 54.831 54.831 53.909 0.922 RESID 9 (D): CB 41.366 41.366 42.948 -1.582 RESID 9 (D): H 9.301 9.301 8.638 0.663 RESID 10 (I): N 124.286 124.286 124.242 0.044 RESID 10 (I): HA 5.213 5.213 4.194 1.019 RESID 10 (I): C 177.031 177.031 174.593 2.438 RESID 10 (I): CA 58.233 58.233 59.229 -0.996 RESID 10 (I): CB 37.769 37.769 36.728 1.041 RESID 10 (I): H 9.059 9.059 8.311 0.748 RESID 11 (A): N 132.503 132.503 131.573 0.930 RESID 11 (A): HA 5.216 5.216 4.958 0.258 RESID 11 (A): C 175.928 175.928 175.629 0.299 RESID 11 (A): CA 50.948 50.948 50.145 0.803 RESID 11 (A): CB 22.804 22.804 21.981 0.823 RESID 11 (A): H 9.642 9.642 8.924 0.718 RESID 12 (V): N 118.551 118.551 123.157 -4.606 RESID 12 (V): HA 4.578 4.578 4.082 0.496 RESID 12 (V): C 177.347 177.347 175.747 1.600 RESID 12 (V): CA 60.457 60.457 61.799 -1.342 RESID 12 (V): CB 33.301 33.301 31.876 1.425 RESID 12 (V): H 8.984 8.984 8.295 0.689 RESID 13 (D): N 131.009 131.009 127.688 3.321 RESID 13 (D): HA 4.359 4.359 4.258 0.101 RESID 13 (D): C 176.795 176.795 176.544 0.251 RESID 13 (D): CA 55.880 55.880 55.552 0.328 RESID 13 (D): CB 39.999 39.999 39.624 0.375 RESID 13 (D): H 9.868 9.868 8.799 1.069 RESID 14 (G): N 101.848 101.848 104.837 -2.989 RESID 14 (G): C 174.700 174.700 174.402 0.298 RESID 14 (G): CA 45.303 45.303 45.114 0.189 RESID 14 (G): H 8.578 8.578 7.946 0.632 RESID 15 (E): N 123.331 123.331 122.875 0.456 RESID 15 (E): HA 4.891 4.891 4.800 0.091 RESID 15 (E): CA 52.932 52.932 53.105 -0.173 RESID 15 (E): CB 30.468 30.468 29.674 0.794 RESID 15 (E): H 8.086 8.086 7.809 0.277 RESID 16 (P): HA 4.240 4.240 4.433 -0.193 RESID 16 (P): C 177.072 177.072 176.007 1.065 RESID 16 (P): CA 64.838 64.838 63.640 1.198 RESID 16 (P): CB 32.368 32.368 31.785 0.583 RESID 17 (L): N 126.051 126.051 127.344 -1.293 RESID 17 (L): HA 4.739 4.739 4.248 0.491 RESID 17 (L): C 176.975 176.975 176.791 0.184 RESID 17 (L): CA 55.511 55.511 55.742 -0.231 RESID 17 (L): CB 44.257 44.257 42.992 1.265 RESID 17 (L): H 9.237 9.237 8.496 0.741 RESID 18 (G): N 102.496 102.496 104.736 -2.240 RESID 18 (G): C 170.997 170.997 171.776 -0.779 RESID 18 (G): CA 44.713 44.713 45.117 -0.404 RESID 18 (G): H 7.303 7.303 7.680 -0.377 RESID 19 (R): N 121.330 121.330 118.786 2.544 RESID 19 (R): HA 5.665 5.665 4.736 0.929 RESID 19 (R): C 176.011 176.011 174.448 1.563 RESID 19 (R): CA 55.106 55.106 55.193 -0.087 RESID 19 (R): CB 33.587 33.587 33.684 -0.097 RESID 19 (R): H 8.348 8.348 8.311 0.037 RESID 20 (V): N 126.859 126.859 121.494 5.365 RESID 20 (V): HA 4.650 4.650 4.413 0.237 RESID 20 (V): C 174.836 174.836 173.911 0.925 RESID 20 (V): CA 59.966 59.966 60.633 -0.667 RESID 20 (V): CB 35.034 35.034 35.140 -0.106 RESID 20 (V): H 9.400 9.400 8.267 1.133 RESID 21 (S): N 120.319 120.319 120.554 -0.235 RESID 21 (S): HA 5.565 5.565 5.387 0.178 RESID 21 (S): C 174.694 174.694 173.619 1.075 RESID 21 (S): CA 55.462 55.462 55.991 -0.529 RESID 21 (S): CB 66.546 66.546 64.315 2.231 RESID 21 (S): H 8.791 8.791 8.237 0.554 RESID 22 (F): N 119.239 119.239 125.810 -6.571 RESID 22 (F): HA 5.279 5.279 5.166 0.113 RESID 22 (F): C 176.190 176.190 175.467 0.723 RESID 22 (F): CA 55.882 55.882 56.191 -0.309 RESID 22 (F): CB 42.673 42.673 42.062 0.611 RESID 22 (F): H 9.553 9.553 8.988 0.565 RESID 23 (E): N 123.308 123.308 120.491 2.817 RESID 23 (E): HA 4.797 4.797 4.568 0.229 RESID 23 (E): C 175.673 175.673 174.908 0.765 RESID 23 (E): CA 55.119 55.119 55.175 -0.056 RESID 23 (E): CB 32.058 32.058 32.059 -0.000 RESID 23 (E): H 8.791 8.791 8.621 0.170 RESID 24 (L): N 122.539 122.539 126.782 -4.243 RESID 24 (L): HA 4.749 4.749 4.841 -0.092 RESID 24 (L): C 178.229 178.229 176.900 1.329 RESID 24 (L): CA 51.899 51.899 53.797 -1.898 RESID 24 (L): CB 43.248 43.248 42.734 0.514 RESID 24 (L): H 8.198 8.198 8.663 -0.465 RESID 25 (F): N 124.715 124.715 123.043 1.672 RESID 25 (F): HA 5.171 5.171 4.769 0.402 RESID 25 (F): C 177.485 177.485 175.614 1.871 RESID 25 (F): CA 54.699 54.699 57.110 -2.411 RESID 25 (F): CB 36.100 36.100 36.539 -0.439 RESID 25 (F): H 8.864 8.864 9.185 -0.321 RESID 26 (A): N 128.663 128.663 124.962 3.701 RESID 26 (A): HA 3.838 3.838 4.169 -0.331 RESID 26 (A): C 177.291 177.291 178.257 -0.966 RESID 26 (A): CA 54.316 54.316 54.697 -0.381 RESID 26 (A): CB 19.002 19.002 18.937 0.065 RESID 26 (A): H 8.480 8.480 7.745 0.735 RESID 27 (D): N 114.191 114.191 116.294 -2.103 RESID 27 (D): HA 4.197 4.197 4.455 -0.258 RESID 27 (D): C 177.976 177.976 177.196 0.780 RESID 27 (D): CA 55.410 55.410 56.176 -0.766 RESID 27 (D): CB 38.821 38.821 40.173 -1.352 RESID 27 (D): H 9.145 9.145 8.600 0.545 RESID 28 (K): N 118.107 118.107 118.205 -0.098 RESID 28 (K): HA 4.599 4.599 4.468 0.131 RESID 28 (K): C 177.840 177.840 177.300 0.540 RESID 28 (K): CA 56.262 56.262 57.526 -1.264 RESID 28 (K): CB 36.006 36.006 34.924 1.082 RESID 28 (K): H 7.569 7.569 7.681 -0.112 RESID 29 (V): N 114.551 114.551 114.617 -0.066 RESID 29 (V): HA 4.487 4.487 4.823 -0.336 RESID 29 (V): CA 58.309 58.309 58.336 -0.027 RESID 29 (V): CB 32.078 32.078 31.513 0.565 RESID 29 (V): H 8.364 8.364 7.913 0.451 RESID 30 (P): HA 4.450 4.450 4.410 0.040 RESID 30 (P): C 181.892 181.892 178.882 3.010 RESID 30 (P): CA 66.227 66.227 65.777 0.450 RESID 30 (P): CB 31.547 31.547 32.039 -0.492 RESID 31 (K): N 123.785 123.785 119.503 4.282 RESID 31 (K): HA 4.105 4.105 4.006 0.099 RESID 31 (K): C 182.749 182.749 178.566 4.183 RESID 31 (K): CA 61.057 61.057 59.995 1.062 RESID 31 (K): CB 32.468 32.468 32.237 0.231 RESID 31 (K): H 10.684 10.684 8.007 2.677 RESID 32 (T): N 124.002 124.002 113.698 10.304 RESID 32 (T): HA 4.034 4.034 4.284 -0.250 RESID 32 (T): C 178.673 178.673 176.078 2.595 RESID 32 (T): CA 67.526 67.526 66.249 1.277 RESID 32 (T): CB 68.705 68.705 68.597 0.108 RESID 32 (T): H 10.320 10.320 8.192 2.128 RESID 33 (A): N 125.616 125.616 123.476 2.140 RESID 33 (A): HA 4.092 4.092 4.393 -0.301 RESID 33 (A): C 179.174 179.174 178.792 0.382 RESID 33 (A): CA 55.972 55.972 54.963 1.009 RESID 33 (A): CB 18.414 18.414 18.337 0.077 RESID 33 (A): H 9.311 9.311 8.052 1.259 RESID 34 (E): N 117.376 117.376 119.290 -1.914 RESID 34 (E): HA 4.556 4.556 3.950 0.606 RESID 34 (E): C 178.418 178.418 178.602 -0.184 RESID 34 (E): CA 58.238 58.238 59.427 -1.189 RESID 34 (E): CB 28.181 28.181 29.625 -1.444 RESID 34 (E): H 8.069 8.069 7.989 0.080 RESID 35 (N): N 115.722 115.722 118.637 -2.915 RESID 35 (N): HA 4.108 4.108 4.406 -0.298 RESID 35 (N): C 175.568 175.568 177.071 -1.503 RESID 35 (N): CA 56.768 56.768 56.175 0.593 RESID 35 (N): CB 39.644 39.644 38.274 1.370 RESID 35 (N): H 7.193 7.193 7.852 -0.659 RESID 36 (F): N 117.929 117.929 120.321 -2.392 RESID 36 (F): HA 4.158 4.158 4.097 0.061 RESID 36 (F): C 179.707 179.707 177.609 2.098 RESID 36 (F): CA 61.589 61.589 61.082 0.507 RESID 36 (F): CB 39.948 39.948 39.128 0.820 RESID 36 (F): H 7.065 7.065 7.337 -0.272 RESID 37 (R): N 121.048 121.048 120.225 0.823 RESID 37 (R): HA 3.685 3.685 3.882 -0.197 RESID 37 (R): C 179.000 179.000 178.051 0.949 RESID 37 (R): CA 60.515 60.515 59.804 0.711 RESID 37 (R): CB 29.880 29.880 30.280 -0.400 RESID 37 (R): H 8.975 8.975 8.114 0.861 RESID 38 (A): N 119.232 119.232 121.359 -2.127 RESID 38 (A): HA 4.126 4.126 4.664 -0.538 RESID 38 (A): C 183.365 183.365 179.847 3.518 RESID 38 (A): CA 54.477 54.477 53.868 0.609 RESID 38 (A): CB 18.405 18.405 18.755 -0.350 RESID 38 (A): H 8.741 8.741 8.023 0.718 RESID 39 (L): N 120.723 120.723 119.439 1.284 RESID 39 (L): HA 3.800 3.800 4.192 -0.392 RESID 39 (L): C 180.481 180.481 178.981 1.500 RESID 39 (L): CA 57.268 57.268 58.027 -0.759 RESID 39 (L): CB 41.218 41.218 41.629 -0.411 RESID 39 (L): H 8.212 8.212 8.418 -0.206 RESID 40 (S): N 119.210 119.210 114.442 4.768 RESID 40 (S): HA 4.341 4.341 4.237 0.104 RESID 40 (S): C 175.380 175.380 176.595 -1.215 RESID 40 (S): CA 62.924 62.924 61.191 1.734 RESID 40 (S): CB 62.992 62.992 63.056 -0.064 RESID 40 (S): H 7.938 7.938 8.009 -0.071 RESID 41 (T): N 108.556 108.556 112.883 -4.327 RESID 41 (T): HA 4.508 4.508 4.195 0.313 RESID 41 (T): C 179.088 179.088 176.104 2.984 RESID 41 (T): CA 62.492 62.492 63.979 -1.487 RESID 41 (T): CB 69.663 69.663 69.168 0.495 RESID 41 (T): H 8.017 8.017 7.956 0.061 RESID 42 (G): N 108.433 108.433 109.894 -1.461 RESID 42 (G): C 178.676 178.676 176.117 2.559 RESID 42 (G): CA 45.840 45.840 45.450 0.390 RESID 42 (G): H 7.621 7.621 7.811 -0.190 RESID 43 (E): N 118.777 118.777 120.689 -1.912 RESID 43 (E): HA 4.171 4.171 4.122 0.049 RESID 43 (E): C 177.458 177.458 177.629 -0.171 RESID 43 (E): CA 58.580 58.580 58.031 0.549 RESID 43 (E): H 8.049 8.049 8.162 -0.113 RESID 44 (K): N 118.526 118.526 115.955 2.571 RESID 44 (K): HA 4.342 4.342 4.337 0.005 RESID 44 (K): C 177.590 177.590 176.668 0.922 RESID 44 (K): CA 54.405 54.405 54.833 -0.428 RESID 44 (K): CB 30.488 30.488 32.449 -1.961 RESID 44 (K): H 9.123 9.123 7.367 1.756 RESID 45 (G): N 105.553 105.553 108.321 -2.768 RESID 45 (G): C 173.518 173.518 174.310 -0.792 RESID 45 (G): CA 44.612 44.612 45.711 -1.099 RESID 45 (G): H 7.970 7.970 7.733 0.237 RESID 46 (F): N 113.753 113.753 118.898 -5.145 RESID 46 (F): HA 4.678 4.678 4.588 0.090 RESID 46 (F): C 173.684 173.684 176.265 -2.581 RESID 46 (F): CA 54.077 54.077 56.962 -2.885 RESID 46 (F): CB 39.658 39.658 39.908 -0.250 RESID 46 (F): H 6.469 6.469 7.761 -1.292 RESID 47 (G): N 104.722 104.722 108.672 -3.950 RESID 47 (G): C 172.446 172.446 174.499 -2.053 RESID 47 (G): CA 45.601 45.601 45.626 -0.025 RESID 47 (G): H 7.756 7.756 8.021 -0.265 RESID 48 (Y): N 113.796 113.796 120.420 -6.624 RESID 48 (Y): HA 4.270 4.270 4.082 0.188 RESID 48 (Y): C 178.924 178.924 175.304 3.620 RESID 48 (Y): CA 57.365 57.365 59.273 -1.908 RESID 48 (Y): CB 38.832 38.832 37.592 1.240 RESID 48 (Y): H 6.948 6.948 8.220 -1.272 RESID 49 (K): N 124.858 124.858 124.135 0.723 RESID 49 (K): HA 3.655 3.655 4.319 -0.664 RESID 49 (K): C 178.388 178.388 176.768 1.620 RESID 49 (K): CA 61.018 61.018 54.824 6.194 RESID 49 (K): CB 31.484 31.484 34.140 -2.656 RESID 49 (K): H 8.493 8.493 7.662 0.831 RESID 50 (G): N 117.833 117.833 114.839 2.994 RESID 50 (G): C 175.259 175.259 174.663 0.596 RESID 50 (G): CA 45.495 45.495 45.514 -0.019 RESID 50 (G): H 9.509 9.509 8.558 0.951 RESID 51 (S): N 116.413 116.413 114.935 1.478 RESID 51 (S): HA 4.516 4.516 4.361 0.155 RESID 51 (S): C 172.808 172.808 174.587 -1.779 RESID 51 (S): CA 59.043 59.043 59.229 -0.186 RESID 51 (S): CB 63.781 63.781 63.430 0.351 RESID 51 (S): H 8.436 8.436 7.972 0.464 RESID 52 (C): N 115.156 115.156 123.864 -8.708 RESID 52 (C): HA 5.932 5.932 5.460 0.472 RESID 52 (C): C 177.437 177.437 175.013 2.424 RESID 52 (C): CA 55.998 55.998 56.138 -0.140 RESID 52 (C): CB 31.953 31.953 29.430 2.523 RESID 52 (C): H 9.875 9.875 8.447 1.428 RESID 53 (F): N 123.068 123.068 125.502 -2.434 RESID 53 (F): HA 4.899 4.899 4.531 0.368 RESID 53 (F): C 175.886 175.886 176.304 -0.418 RESID 53 (F): CA 58.389 58.389 58.843 -0.454 RESID 53 (F): CB 39.535 39.535 38.230 1.305 RESID 53 (F): H 8.732 8.732 9.497 -0.765 RESID 54 (H): N 120.227 120.227 120.142 0.085 RESID 54 (H): HA 4.763 4.763 4.957 -0.194 RESID 54 (H): C 176.409 176.409 174.647 1.762 RESID 54 (H): CA 57.323 57.323 55.384 1.939 RESID 54 (H): CB 31.542 31.542 32.053 -0.511 RESID 54 (H): H 7.696 7.696 7.977 -0.281 RESID 55 (R): N 123.202 123.202 121.294 1.908 RESID 55 (R): HA 5.118 5.118 5.307 -0.189 RESID 55 (R): C 174.511 174.511 173.670 0.841 RESID 55 (R): CA 54.913 54.913 55.078 -0.165 RESID 55 (R): CB 33.805 33.805 32.158 1.647 RESID 55 (R): H 7.089 7.089 7.049 0.040 RESID 56 (I): N 126.621 126.621 126.874 -0.253 RESID 56 (I): HA 4.659 4.659 4.881 -0.222 RESID 56 (I): C 174.633 174.633 174.153 0.480 RESID 56 (I): CA 61.585 61.585 60.245 1.340 RESID 56 (I): CB 41.452 41.452 42.085 -0.633 RESID 56 (I): H 9.201 9.201 8.700 0.501 RESID 57 (I): N 127.965 127.965 126.903 1.062 RESID 57 (I): HA 5.248 5.248 5.074 0.174 RESID 57 (I): CA 57.685 57.685 57.754 -0.069 RESID 57 (I): CB 40.236 40.236 40.182 0.054 RESID 57 (I): H 8.753 8.753 8.761 -0.008 RESID 58 (P): HA 4.382 4.382 4.274 0.108 RESID 58 (P): C 178.669 178.669 177.737 0.932 RESID 58 (P): CA 63.086 63.086 63.407 -0.321 RESID 58 (P): CB 31.996 31.996 31.522 0.474 RESID 59 (G): N 114.176 114.176 112.505 1.671 RESID 59 (G): C 173.281 173.281 173.477 -0.196 RESID 59 (G): CA 45.259 45.259 45.897 -0.638 RESID 59 (G): H 9.752 9.752 8.624 1.128 RESID 60 (F): N 119.241 119.241 118.633 0.608 RESID 60 (F): HA 5.153 5.153 5.081 0.072 RESID 60 (F): C 174.401 174.401 173.294 1.107 RESID 60 (F): CA 56.867 56.867 58.046 -1.179 RESID 60 (F): CB 39.954 39.954 40.935 -0.981 RESID 60 (F): H 8.196 8.196 7.992 0.204 RESID 61 (M): N 111.262 111.262 116.921 -5.659 RESID 61 (M): HA 5.369 5.369 5.013 0.356 RESID 61 (M): C 175.163 175.163 173.306 1.857 RESID 61 (M): CA 55.062 55.062 54.802 0.260 RESID 61 (M): CB 35.010 35.010 36.443 -1.433 RESID 61 (M): H 8.128 8.128 8.073 0.055 RESID 62 (C): N 114.848 114.848 123.595 -8.747 RESID 62 (C): HA 4.941 4.941 4.891 0.050 RESID 62 (C): C 174.075 174.075 173.482 0.593 RESID 62 (C): CA 57.485 57.485 56.784 0.701 RESID 62 (C): CB 30.392 30.392 28.661 1.731 RESID 62 (C): H 8.501 8.501 8.700 -0.199 RESID 63 (Q): N 126.854 126.854 125.017 1.837 RESID 63 (Q): HA 5.410 5.410 5.212 0.198 RESID 63 (Q): C 175.024 175.024 174.104 0.920 RESID 63 (Q): CA 54.691 54.691 53.419 1.272 RESID 63 (Q): CB 30.529 30.529 31.973 -1.444 RESID 63 (Q): H 9.671 9.671 8.884 0.787 RESID 64 (G): N 110.745 110.745 108.484 2.261 RESID 64 (G): C 174.113 174.113 172.538 1.575 RESID 64 (G): CA 44.788 44.788 42.430 2.358 RESID 64 (G): H 7.401 7.401 7.774 -0.373 RESID 65 (G): N 105.815 105.815 106.647 -0.832 RESID 65 (G): C 176.175 176.175 173.452 2.723 RESID 65 (G): CA 46.659 46.659 45.027 1.632 RESID 65 (G): H 9.265 9.265 7.667 1.598 RESID 66 (D): N 123.911 123.911 121.343 2.568 RESID 66 (D): HA 4.337 4.337 4.825 -0.488 RESID 66 (D): C 177.105 177.105 175.068 2.037 RESID 66 (D): CA 51.592 51.592 52.865 -1.273 RESID 66 (D): CB 38.926 38.926 40.954 -2.028 RESID 66 (D): H 9.950 9.950 8.237 1.713 RESID 67 (F): N 116.285 116.285 120.071 -3.786 RESID 67 (F): HA 4.655 4.655 4.728 -0.073 RESID 67 (F): C 175.240 175.240 175.234 0.006 RESID 67 (F): CA 55.683 55.683 59.479 -3.796 RESID 67 (F): CB 39.480 39.480 41.219 -1.739 RESID 67 (F): H 6.660 6.660 8.046 -1.386 RESID 68 (T): N 109.280 109.280 116.739 -7.459 RESID 68 (T): HA 4.692 4.692 4.104 0.588 RESID 68 (T): C 176.514 176.514 173.784 2.730 RESID 68 (T): CA 61.962 61.962 63.153 -1.191 RESID 68 (T): CB 68.922 68.922 68.736 0.186 RESID 68 (T): H 7.400 7.400 8.392 -0.992 RESID 69 (R): N 122.125 122.125 124.989 -2.864 RESID 69 (R): HA 4.421 4.421 3.696 0.725 RESID 69 (R): CA 55.265 55.265 56.589 -1.323 RESID 69 (R): CB 31.727 31.727 28.894 2.833 RESID 69 (R): H 8.719 8.719 8.995 -0.276 RESID 70 (H): N 111.574 111.574 118.926 -7.352 RESID 70 (H): HA 4.451 4.451 4.534 -0.083 RESID 70 (H): C 175.306 175.306 174.139 1.167 RESID 70 (H): CA 57.193 57.193 55.232 1.961 RESID 70 (H): CB 28.587 28.587 27.994 0.593 RESID 70 (H): H 6.865 6.865 7.930 -1.065 RESID 71 (N): N 112.710 112.710 122.707 -9.997 RESID 71 (N): HA 4.673 4.673 4.789 -0.116 RESID 71 (N): C 176.752 176.752 174.842 1.910 RESID 71 (N): CA 52.366 52.366 52.903 -0.537 RESID 71 (N): CB 39.036 39.036 39.495 -0.459 RESID 71 (N): H 7.594 7.594 7.804 -0.210 RESID 72 (G): N 110.452 110.452 110.822 -0.370 RESID 72 (G): C 176.669 176.669 173.468 3.201 RESID 72 (G): CA 44.887 44.887 45.991 -1.104 RESID 72 (G): H 9.642 9.642 8.912 0.730 RESID 73 (T): N 112.024 112.024 113.858 -1.834 RESID 73 (T): HA 4.541 4.541 4.357 0.184 RESID 73 (T): C 176.905 176.905 173.761 3.144 RESID 73 (T): CA 62.235 62.235 62.358 -0.123 RESID 73 (T): CB 70.677 70.677 71.072 -0.395 RESID 73 (T): H 7.967 7.967 7.632 0.335 RESID 74 (G): N 113.872 113.872 111.041 2.831 RESID 74 (G): C 176.149 176.149 174.282 1.867 RESID 74 (G): CA 45.126 45.126 46.386 -1.260 RESID 74 (G): H 8.711 8.711 8.341 0.370 RESID 75 (G): N 109.032 109.032 105.364 3.668 RESID 75 (G): C 173.012 173.012 173.533 -0.521 RESID 75 (G): CA 43.371 43.371 44.589 -1.218 RESID 75 (G): H 8.117 8.117 8.030 0.087 RESID 76 (K): N 115.705 115.705 120.864 -5.159 RESID 76 (K): HA 4.623 4.623 4.322 0.301 RESID 76 (K): C 173.512 173.512 176.607 -3.095 RESID 76 (K): CA 55.975 55.975 56.803 -0.828 RESID 76 (K): CB 34.648 34.648 32.596 2.052 RESID 76 (K): H 7.034 7.034 7.467 -0.433 RESID 77 (S): N 114.354 114.354 116.872 -2.518 RESID 77 (S): HA 5.240 5.240 4.816 0.424 RESID 77 (S): C 176.746 176.746 176.453 0.293 RESID 77 (S): CA 57.077 57.077 57.481 -0.404 RESID 77 (S): CB 69.863 69.863 65.769 4.094 RESID 77 (S): H 7.793 7.793 8.296 -0.503 RESID 78 (I): N 111.394 111.394 115.900 -4.506 RESID 78 (I): HA 4.208 4.208 4.349 -0.141 RESID 78 (I): C 176.973 176.973 175.443 1.530 RESID 78 (I): CA 63.675 63.675 63.278 0.397 RESID 78 (I): CB 37.434 37.434 38.064 -0.630 RESID 78 (I): H 8.584 8.584 8.671 -0.087 RESID 79 (Y): N 120.757 120.757 120.452 0.305 RESID 79 (Y): HA 4.718 4.718 4.521 0.197 RESID 79 (Y): C 176.316 176.316 176.178 0.138 RESID 79 (Y): CA 56.216 56.216 58.159 -1.943 RESID 79 (Y): CB 38.891 38.891 37.629 1.262 RESID 79 (Y): H 8.058 8.058 7.602 0.456 RESID 80 (G): N 106.521 106.521 108.669 -2.148 RESID 80 (G): CA 46.021 46.021 46.128 -0.107 RESID 80 (G): H 7.152 7.152 7.663 -0.511 RESID 81 (E): N 122.638 122.638 126.275 -3.637 RESID 81 (E): HA 4.008 4.008 4.281 -0.273 RESID 81 (E): C 176.729 176.729 176.525 0.204 RESID 81 (E): CA 60.602 60.602 58.169 2.433 RESID 81 (E): CB 29.927 29.927 30.324 -0.397 RESID 81 (E): H 8.884 8.884 8.834 0.050 RESID 82 (K): N 112.369 112.369 114.488 -2.119 RESID 82 (K): HA 5.577 5.577 4.685 0.892 RESID 82 (K): C 176.495 176.495 175.000 1.495 RESID 82 (K): CA 53.906 53.906 55.694 -1.788 RESID 82 (K): CB 36.614 36.614 35.130 1.484 RESID 82 (K): H 7.845 7.845 7.741 0.104 RESID 83 (F): N 116.638 116.638 113.593 3.045 RESID 83 (F): HA 5.000 5.000 4.952 0.048 RESID 83 (F): C 174.501 174.501 172.815 1.686 RESID 83 (F): CA 56.032 56.032 56.428 -0.396 RESID 83 (F): CB 41.258 41.258 41.004 0.254 RESID 83 (F): H 9.184 9.184 8.828 0.356 RESID 84 (E): N 119.642 119.642 117.570 2.072 RESID 84 (E): HA 3.862 3.862 4.348 -0.486 RESID 84 (E): C 177.248 177.248 175.460 1.788 RESID 84 (E): CA 56.452 56.452 54.082 2.370 RESID 84 (E): CB 29.329 29.329 31.313 -1.984 RESID 84 (E): H 9.294 9.294 8.396 0.898 RESID 85 (D): N 118.870 118.870 119.853 -0.983 RESID 85 (D): HA 4.285 4.285 4.279 0.006 RESID 85 (D): C 177.100 177.100 177.493 -0.393 RESID 85 (D): CA 54.486 54.486 55.715 -1.229 RESID 85 (D): CB 40.954 40.954 41.154 -0.200 RESID 85 (D): H 8.609 8.609 8.468 0.141 RESID 86 (E): N 131.636 131.636 125.221 6.415 RESID 86 (E): HA 3.851 3.851 4.075 -0.224 RESID 86 (E): C 177.266 177.266 175.356 1.910 RESID 86 (E): CA 60.354 60.354 58.955 1.399 RESID 86 (E): CB 31.877 31.877 30.491 1.386 RESID 86 (E): H 9.474 9.474 8.550 0.924 RESID 87 (N): N 106.916 106.916 112.184 -5.268 RESID 87 (N): HA 4.187 4.187 4.672 -0.485 RESID 87 (N): C 171.751 171.751 173.885 -2.134 RESID 87 (N): CA 52.828 52.828 52.095 0.733 RESID 87 (N): CB 39.490 39.490 38.526 0.964 RESID 87 (N): H 7.084 7.084 7.530 -0.446 RESID 88 (F): N 113.116 113.116 119.686 -6.570 RESID 88 (F): HA 5.964 5.964 4.731 1.233 RESID 88 (F): C 178.688 178.688 175.050 3.638 RESID 88 (F): CA 55.847 55.847 57.896 -2.049 RESID 88 (F): CB 38.876 38.876 36.941 1.935 RESID 88 (F): H 8.356 8.356 8.900 -0.544 RESID 89 (I): N 119.794 119.794 119.262 0.532 RESID 89 (I): HA 3.726 3.726 3.971 -0.245 RESID 89 (I): C 178.596 178.596 176.233 2.363 RESID 89 (I): CA 64.996 64.996 63.131 1.865 RESID 89 (I): CB 39.000 39.000 38.525 0.475 RESID 89 (I): H 8.314 8.314 7.537 0.777 RESID 90 (L): N 117.361 117.361 120.286 -2.925 RESID 90 (L): HA 4.516 4.516 4.287 0.229 RESID 90 (L): C 177.345 177.345 175.822 1.523 RESID 90 (L): CA 54.196 54.196 54.466 -0.270 RESID 90 (L): CB 42.100 42.100 41.763 0.337 RESID 90 (L): H 7.777 7.777 8.116 -0.339 RESID 91 (K): N 119.096 119.096 123.305 -4.209 RESID 91 (K): HA 4.635 4.635 4.727 -0.092 RESID 91 (K): C 177.296 177.296 176.370 0.926 RESID 91 (K): CA 54.689 54.689 54.960 -0.271 RESID 91 (K): CB 34.841 34.841 35.660 -0.819 RESID 91 (K): H 8.086 8.086 8.505 -0.419 RESID 92 (H): N 122.578 122.578 120.091 2.487 RESID 92 (H): HA 4.408 4.408 4.617 -0.209 RESID 92 (H): C 178.794 178.794 175.008 3.786 RESID 92 (H): CA 56.886 56.886 56.234 0.652 RESID 92 (H): CB 26.041 26.041 27.874 -1.833 RESID 92 (H): H 10.736 10.736 8.933 1.803 RESID 93 (T): N 110.479 110.479 114.354 -3.875 RESID 93 (T): HA 4.056 4.056 4.409 -0.353 RESID 93 (T): C 176.456 176.456 173.756 2.700 RESID 93 (T): CA 63.324 63.324 62.457 0.867 RESID 93 (T): CB 69.416 69.416 69.318 0.098 RESID 93 (T): H 7.315 7.315 7.728 -0.413 RESID 94 (G): N 107.272 107.272 108.828 -1.556 RESID 94 (G): C 178.117 178.117 171.797 6.320 RESID 94 (G): H 7.530 7.530 7.451 0.079 RESID 95 (P): HA 3.856 3.856 4.436 -0.580 RESID 95 (P): CA 62.687 62.687 62.667 0.020 RESID 95 (P): CB 32.137 32.137 32.882 -0.745 RESID 96 (G): N 110.210 110.210 109.274 0.936 RESID 96 (G): C 174.025 174.025 175.031 -1.006 RESID 96 (G): CA 45.068 45.068 45.387 -0.319 RESID 96 (G): H 9.305 9.305 8.260 1.045 RESID 97 (I): N 121.517 121.517 122.108 -0.591 RESID 97 (I): HA 4.173 4.173 3.915 0.258 RESID 97 (I): C 174.196 174.196 174.960 -0.764 RESID 97 (I): CA 59.398 59.398 60.718 -1.321 RESID 97 (I): CB 37.922 37.922 35.393 2.529 RESID 97 (I): H 6.826 6.826 8.011 -1.185 RESID 98 (L): N 128.948 128.948 132.169 -3.221 RESID 98 (L): HA 5.010 5.010 4.704 0.306 RESID 98 (L): C 175.316 175.316 174.769 0.547 RESID 98 (L): CA 53.350 53.350 53.701 -0.351 RESID 98 (L): CB 43.813 43.813 42.898 0.915 RESID 98 (L): H 7.907 7.907 8.070 -0.163 RESID 99 (S): N 118.834 118.834 120.457 -1.623 RESID 99 (S): HA 5.346 5.346 4.938 0.408 RESID 99 (S): C 175.732 175.732 172.932 2.800 RESID 99 (S): CA 55.011 55.011 56.223 -1.212 RESID 99 (S): CB 65.370 65.370 65.870 -0.500 RESID 99 (S): H 8.307 8.307 8.584 -0.277 RESID 100 (M): N 123.079 123.079 121.734 1.345 RESID 100 (M): HA 5.338 5.338 4.404 0.934 RESID 100 (M): C 178.920 178.920 176.122 2.798 RESID 100 (M): CA 53.853 53.853 55.605 -1.752 RESID 100 (M): H 8.563 8.563 8.970 -0.407 RESID 101 (A): N 126.225 126.225 125.346 0.879 RESID 101 (A): HA 4.362 4.362 4.553 -0.191 RESID 101 (A): C 176.471 176.471 175.849 0.622 RESID 101 (A): CA 51.743 51.743 52.673 -0.930 RESID 101 (A): CB 19.619 19.619 20.375 -0.756 RESID 101 (A): H 8.114 8.114 8.106 0.008 RESID 102 (N): N 113.398 113.398 117.337 -3.939 RESID 102 (N): HA 4.647 4.647 4.838 -0.191 RESID 102 (N): C 174.740 174.740 173.796 0.944 RESID 102 (N): CA 54.102 54.102 52.713 1.389 RESID 102 (N): CB 40.597 40.597 40.368 0.229 RESID 102 (N): H 8.062 8.062 8.164 -0.102 RESID 103 (A): N 123.487 123.487 121.169 2.318 RESID 103 (A): HA 4.868 4.868 4.521 0.347 RESID 103 (A): C 177.823 177.823 176.675 1.148 RESID 103 (A): CA 50.380 50.380 52.216 -1.836 RESID 103 (A): CB 19.295 19.295 19.224 0.070 RESID 103 (A): H 8.822 8.822 8.656 0.166 RESID 104 (G): N 109.271 109.271 106.568 2.703 RESID 104 (G): CA 43.559 43.559 44.835 -1.276 RESID 104 (G): H 8.181 8.181 7.783 0.398 RESID 105 (P): HA 4.385 4.385 4.363 0.022 RESID 105 (P): C 177.209 177.209 176.879 0.330 RESID 105 (P): CA 63.976 63.976 62.578 1.399 RESID 105 (P): CB 32.136 32.136 32.248 -0.112 RESID 106 (N): N 119.146 119.146 116.609 2.537 RESID 106 (N): HA 4.052 4.052 4.428 -0.376 RESID 106 (N): C 175.857 175.857 174.604 1.253 RESID 106 (N): CA 54.279 54.279 54.884 -0.605 RESID 106 (N): CB 37.248 37.248 37.925 -0.677 RESID 106 (N): H 8.912 8.912 8.838 0.074 RESID 107 (T): N 110.101 110.101 111.516 -1.415 RESID 107 (T): HA 4.493 4.493 4.320 0.173 RESID 107 (T): C 174.713 174.713 173.223 1.490 RESID 107 (T): CA 60.294 60.294 62.675 -2.381 RESID 107 (T): CB 69.030 69.030 69.240 -0.211 RESID 107 (T): H 10.191 10.191 7.573 2.618 RESID 108 (N): N 120.592 120.592 119.539 1.053 RESID 108 (N): HA 4.210 4.210 4.522 -0.312 RESID 108 (N): C 175.078 175.078 175.317 -0.239 RESID 108 (N): CA 55.287 55.287 53.246 2.041 RESID 108 (N): CB 39.036 39.036 39.049 -0.013 RESID 108 (N): H 7.410 7.410 7.464 -0.054 RESID 109 (G): N 110.835 110.835 111.068 -0.233 RESID 109 (G): C 172.087 172.087 173.732 -1.645 RESID 109 (G): CA 45.940 45.940 45.046 0.894 RESID 109 (G): H 9.192 9.192 8.567 0.625 RESID 110 (S): N 117.149 117.149 118.303 -1.154 RESID 110 (S): HA 4.751 4.751 4.876 -0.125 RESID 110 (S): C 177.075 177.075 174.696 2.379 RESID 110 (S): CA 57.526 57.526 57.535 -0.009 RESID 110 (S): CB 66.180 66.180 64.844 1.335 RESID 110 (S): H 8.793 8.793 7.459 1.334 RESID 111 (Q): N 124.594 124.594 120.739 3.855 RESID 111 (Q): HA 4.225 4.225 4.022 0.203 RESID 111 (Q): C 179.174 179.174 175.119 4.055 RESID 111 (Q): CA 58.144 58.144 57.693 0.451 RESID 111 (Q): CB 31.558 31.558 28.577 2.981 RESID 111 (Q): H 8.438 8.438 8.167 0.271 RESID 112 (F): N 118.008 118.008 113.907 4.101 RESID 112 (F): HA 5.806 5.806 4.887 0.919 RESID 112 (F): C 172.840 172.840 173.032 -0.192 RESID 112 (F): CA 55.584 55.584 56.267 -0.683 RESID 112 (F): CB 43.323 43.323 41.435 1.888 RESID 112 (F): H 8.120 8.120 7.963 0.157 RESID 113 (F): N 116.406 116.406 117.668 -1.262 RESID 113 (F): HA 5.739 5.739 5.390 0.349 RESID 113 (F): C 175.349 175.349 173.635 1.714 RESID 113 (F): CA 54.684 54.684 54.666 0.018 RESID 113 (F): CB 42.825 42.825 42.427 0.398 RESID 113 (F): H 9.832 9.832 8.758 1.074 RESID 114 (I): N 118.683 118.683 120.778 -2.095 RESID 114 (I): HA 4.842 4.842 5.019 -0.177 RESID 114 (I): C 178.414 178.414 175.938 2.476 RESID 114 (I): CA 60.265 60.265 59.714 0.551 RESID 114 (I): CB 40.466 40.466 39.965 0.501 RESID 114 (I): H 9.156 9.156 8.629 0.527 RESID 115 (C): N 125.524 125.524 128.437 -2.913 RESID 115 (C): HA 4.808 4.808 4.781 0.027 RESID 115 (C): C 177.658 177.658 176.595 1.063 RESID 115 (C): CA 60.803 60.803 57.725 3.078 RESID 115 (C): CB 28.723 28.723 25.608 3.115 RESID 115 (C): H 9.616 9.616 8.973 0.643 RESID 116 (T): N 115.801 115.801 118.697 -2.896 RESID 116 (T): HA 4.380 4.380 4.193 0.187 RESID 116 (T): C 178.496 178.496 174.817 3.679 RESID 116 (T): CA 60.844 60.844 64.129 -3.285 RESID 116 (T): CB 66.730 66.730 69.127 -2.397 RESID 116 (T): H 8.990 8.990 8.440 0.550 RESID 117 (A): N 122.356 122.356 123.774 -1.418 RESID 117 (A): HA 4.420 4.420 4.611 -0.191 RESID 117 (A): C 176.114 176.114 175.708 0.406 RESID 117 (A): CA 50.668 50.668 50.602 0.066 RESID 117 (A): CB 22.795 22.795 20.626 2.169 RESID 117 (A): H 7.641 7.641 7.451 0.190 RESID 118 (K): N 119.855 119.855 119.622 0.233 RESID 118 (K): HA 3.840 3.840 4.385 -0.545 RESID 118 (K): C 177.211 177.211 176.556 0.655 RESID 118 (K): CA 57.913 57.913 55.945 1.968 RESID 118 (K): CB 32.708 32.708 30.656 2.052 RESID 118 (K): H 8.693 8.693 8.509 0.184 RESID 119 (T): N 119.004 119.004 116.622 2.382 RESID 119 (T): HA 3.730 3.730 3.543 0.187 RESID 119 (T): C 177.928 177.928 174.972 2.956 RESID 119 (T): CA 57.301 57.301 61.350 -4.049 RESID 119 (T): CB 68.717 68.717 67.684 1.033 RESID 119 (T): H 7.373 7.373 8.135 -0.762 RESID 120 (E): N 124.713 124.713 124.696 0.017 RESID 120 (E): HA 4.162 4.162 4.093 0.069 RESID 120 (E): C 178.190 178.190 177.523 0.667 RESID 120 (E): CA 59.334 59.334 58.906 0.428 RESID 120 (E): CB 29.322 29.322 29.000 0.322 RESID 120 (E): H 9.139 9.139 7.855 1.284 RESID 121 (W): N 117.782 117.782 116.239 1.543 RESID 121 (W): HA 4.716 4.716 4.561 0.155 RESID 121 (W): C 177.244 177.244 176.226 1.018 RESID 121 (W): CA 59.748 59.748 56.863 2.885 RESID 121 (W): CB 26.947 26.947 28.585 -1.638 RESID 121 (W): H 7.297 7.297 7.793 -0.496 RESID 122 (L): N 119.806 119.806 119.811 -0.005 RESID 122 (L): HA 4.315 4.315 4.435 -0.120 RESID 122 (L): C 173.304 173.304 176.606 -3.302 RESID 122 (L): CA 54.543 54.543 53.591 0.952 RESID 122 (L): CB 39.075 39.075 40.407 -1.331 RESID 122 (L): H 7.037 7.037 6.941 0.096 RESID 123 (D): N 122.205 122.205 122.497 -0.292 RESID 123 (D): HA 5.222 5.222 4.558 0.664 RESID 123 (D): C 179.276 179.276 177.264 2.012 RESID 123 (D): CA 55.889 55.889 56.176 -0.287 RESID 123 (D): CB 39.517 39.517 40.843 -1.326 RESID 123 (D): H 7.643 7.643 7.607 0.036 RESID 124 (G): N 111.205 111.205 112.649 -1.444 RESID 124 (G): C 173.148 173.148 174.398 -1.250 RESID 124 (G): CA 45.114 45.114 45.156 -0.042 RESID 124 (G): H 9.550 9.550 8.848 0.702 RESID 125 (K): N 115.408 115.408 121.247 -5.839 RESID 125 (K): HA 4.173 4.173 4.447 -0.274 RESID 125 (K): C 176.351 176.351 176.241 0.110 RESID 125 (K): CA 56.341 56.341 55.240 1.101 RESID 125 (K): CB 35.504 35.504 33.921 1.583 RESID 125 (K): H 7.765 7.765 7.562 0.203 RESID 126 (H): N 119.526 119.526 119.154 0.372 RESID 126 (H): HA 4.863 4.863 4.677 0.186 RESID 126 (H): C 174.784 174.784 175.829 -1.045 RESID 126 (H): CA 54.923 54.923 57.206 -2.283 RESID 126 (H): CB 31.675 31.675 30.432 1.243 RESID 126 (H): H 7.600 7.600 8.753 -1.153 RESID 127 (V): N 125.009 125.009 126.743 -1.734 RESID 127 (V): HA 4.307 4.307 3.851 0.456 RESID 127 (V): C 176.442 176.442 175.895 0.547 RESID 127 (V): CA 63.893 63.893 63.513 0.380 RESID 127 (V): CB 33.553 33.553 32.133 1.420 RESID 127 (V): H 8.523 8.523 7.635 0.888 RESID 128 (V): N 133.065 133.065 124.291 8.774 RESID 128 (V): HA 4.176 4.176 3.790 0.386 RESID 128 (V): C 176.113 176.113 175.516 0.597 RESID 128 (V): CA 63.172 63.172 63.681 -0.509 RESID 128 (V): CB 31.612 31.612 32.059 -0.447 RESID 128 (V): H 9.474 9.474 7.951 1.523 RESID 129 (F): N 117.892 117.892 118.944 -1.052 RESID 129 (F): HA 5.308 5.308 4.974 0.334 RESID 129 (F): C 173.725 173.725 174.236 -0.511 RESID 129 (F): CA 55.969 55.969 56.945 -0.976 RESID 129 (F): CB 42.581 42.581 41.475 1.106 RESID 129 (F): H 8.138 8.138 8.095 0.043 RESID 130 (G): N 110.747 110.747 106.388 4.359 RESID 130 (G): C 171.591 171.591 171.759 -0.168 RESID 130 (G): CA 46.505 46.505 44.016 2.489 RESID 130 (G): H 7.356 7.356 7.540 -0.184 RESID 131 (K): N 115.453 115.453 121.167 -5.714 RESID 131 (K): HA 5.246 5.246 4.945 0.301 RESID 131 (K): C 176.109 176.109 175.805 0.304 RESID 131 (K): CA 54.887 54.887 55.164 -0.277 RESID 131 (K): CB 36.077 36.077 37.028 -0.951 RESID 131 (K): H 8.390 8.390 8.124 0.266 RESID 132 (V): N 124.311 124.311 128.767 -4.456 RESID 132 (V): HA 3.955 3.955 3.805 0.150 RESID 132 (V): C 176.489 176.489 176.385 0.104 RESID 132 (V): CA 64.284 64.284 63.961 0.323 RESID 132 (V): CB 32.709 32.709 30.710 1.999 RESID 132 (V): H 9.071 9.071 8.651 0.420 RESID 133 (K): N 131.670 131.670 127.603 4.067 RESID 133 (K): HA 4.483 4.483 4.289 0.194 RESID 133 (K): C 176.283 176.283 176.777 -0.494 RESID 133 (K): CA 56.978 56.978 57.363 -0.385 RESID 133 (K): CB 34.028 34.028 33.047 0.981 RESID 133 (K): H 9.494 9.494 8.305 1.189 RESID 134 (E): N 118.417 118.417 118.099 0.318 RESID 134 (E): HA 4.639 4.639 4.477 0.162 RESID 134 (E): C 175.925 175.925 175.390 0.535 RESID 134 (E): CA 55.235 55.235 55.417 -0.182 RESID 134 (E): CB 32.909 32.909 32.757 0.152 RESID 134 (E): H 7.571 7.571 7.840 -0.269 RESID 135 (G): N 108.109 108.109 108.725 -0.616 RESID 135 (G): C 178.060 178.060 175.014 3.046 RESID 135 (G): CA 46.195 46.195 46.029 0.166 RESID 135 (G): H 8.695 8.695 8.572 0.123 RESID 136 (M): N 122.582 122.582 120.003 2.579 RESID 136 (M): HA 4.496 4.496 4.252 0.244 RESID 136 (M): C 178.649 178.649 177.123 1.526 RESID 136 (M): CA 56.829 56.829 56.614 0.215 RESID 136 (M): CB 30.215 30.215 32.050 -1.835 RESID 136 (M): H 8.854 8.854 8.149 0.705 RESID 137 (N): N 114.457 114.457 117.694 -3.237 RESID 137 (N): HA 4.504 4.504 4.468 0.036 RESID 137 (N): C 178.441 178.441 177.626 0.815 RESID 137 (N): CA 55.819 55.819 56.441 -0.622 RESID 137 (N): CB 36.016 36.016 37.678 -1.662 RESID 137 (N): H 8.932 8.932 8.684 0.248 RESID 138 (I): N 124.190 124.190 119.343 4.847 RESID 138 (I): HA 3.800 3.800 3.911 -0.111 RESID 138 (I): C 178.595 178.595 177.958 0.637 RESID 138 (I): CA 61.581 61.581 63.257 -1.676 RESID 138 (I): CB 34.468 34.468 37.034 -2.566 RESID 138 (I): H 7.686 7.686 7.334 0.352 RESID 139 (V): N 121.912 121.912 120.936 0.976 RESID 139 (V): HA 3.879 3.879 3.594 0.285 RESID 139 (V): C 179.051 179.051 178.422 0.629 RESID 139 (V): CA 66.206 66.206 66.716 -0.510 RESID 139 (V): CB 31.195 31.195 30.644 0.551 RESID 139 (V): H 7.286 7.286 7.766 -0.480 RESID 140 (E): N 117.357 117.357 118.531 -1.174 RESID 140 (E): HA 4.095 4.095 4.027 0.068 RESID 140 (E): C 180.486 180.486 178.841 1.645 RESID 140 (E): CA 59.336 59.336 59.018 0.318 RESID 140 (E): CB 30.199 30.199 29.399 0.800 RESID 140 (E): H 8.309 8.309 7.910 0.399 RESID 141 (A): N 121.133 121.133 122.049 -0.916 RESID 141 (A): HA 4.118 4.118 3.972 0.146 RESID 141 (A): C 181.524 181.524 179.063 2.461 RESID 141 (A): CA 54.771 54.771 54.860 -0.089 RESID 141 (A): CB 18.207 18.207 18.744 -0.536 RESID 141 (A): H 7.539 7.539 7.618 -0.079 RESID 142 (M): N 117.513 117.513 115.264 2.249 RESID 142 (M): HA 3.993 3.993 4.637 -0.644 RESID 142 (M): C 178.862 178.862 178.416 0.446 RESID 142 (M): CA 59.678 59.678 58.323 1.355 RESID 142 (M): CB 33.723 33.723 32.716 1.007 RESID 142 (M): H 8.284 8.284 7.997 0.287 RESID 143 (E): N 116.365 116.365 121.010 -4.645 RESID 143 (E): HA 3.772 3.772 4.051 -0.279 RESID 143 (E): C 179.051 179.051 178.698 0.353 RESID 143 (E): CA 59.345 59.345 59.152 0.193 RESID 143 (E): CB 30.470 30.470 29.423 1.047 RESID 143 (E): H 7.853 7.853 7.896 -0.043 RESID 144 (R): N 114.753 114.753 117.561 -2.808 RESID 144 (R): HA 3.978 3.978 4.014 -0.036 RESID 144 (R): C 178.222 178.222 177.599 0.623 RESID 144 (R): CA 57.669 57.669 58.141 -0.472 RESID 144 (R): CB 29.523 29.523 29.846 -0.324 RESID 144 (R): H 7.082 7.082 7.350 -0.268 RESID 145 (F): N 115.388 115.388 116.602 -1.214 RESID 145 (F): HA 4.851 4.851 4.592 0.259 RESID 145 (F): C 176.868 176.868 175.373 1.495 RESID 145 (F): CA 57.717 57.717 57.383 0.334 RESID 145 (F): CB 38.998 38.998 38.609 0.389 RESID 145 (F): H 7.651 7.651 7.296 0.355 RESID 146 (G): N 104.842 104.842 107.101 -2.259 RESID 146 (G): C 172.946 172.946 173.470 -0.524 RESID 146 (G): CA 44.065 44.065 44.340 -0.275 RESID 146 (G): H 7.551 7.551 7.531 0.020 RESID 147 (S): N 110.079 110.079 113.300 -3.221 RESID 147 (S): HA 4.813 4.813 4.803 0.010 RESID 147 (S): C 176.384 176.384 175.309 1.075 RESID 147 (S): CA 58.165 58.165 57.032 1.133 RESID 147 (S): CB 65.804 65.804 66.670 -0.866 RESID 147 (S): H 8.229 8.229 8.091 0.138 RESID 148 (R): N 120.299 120.299 122.094 -1.795 RESID 148 (R): HA 4.221 4.221 4.237 -0.016 RESID 148 (R): C 177.709 177.709 176.482 1.227 RESID 148 (R): CA 59.810 59.810 57.982 1.828 RESID 148 (R): CB 29.896 29.896 29.847 0.049 RESID 148 (R): H 8.850 8.850 8.792 0.058 RESID 149 (N): N 111.689 111.689 115.039 -3.350 RESID 149 (N): HA 4.901 4.901 4.720 0.181 RESID 149 (N): C 177.708 177.708 176.153 1.555 RESID 149 (N): CA 52.305 52.305 52.541 -0.236 RESID 149 (N): CB 38.477 38.477 37.639 0.838 RESID 149 (N): H 7.891 7.891 8.020 -0.129 RESID 150 (G): N 110.138 110.138 108.511 1.627 RESID 150 (G): C 174.368 174.368 173.739 0.629 RESID 150 (G): CA 45.257 45.257 44.850 0.407 RESID 150 (G): H 8.087 8.087 7.979 0.108 RESID 151 (K): N 119.859 119.859 123.824 -3.965 RESID 151 (K): HA 4.466 4.466 4.740 -0.274 RESID 151 (K): C 179.533 179.533 176.345 3.188 RESID 151 (K): CA 57.088 57.088 56.091 0.997 RESID 151 (K): CB 32.435 32.435 33.893 -1.458 RESID 151 (K): H 7.534 7.534 7.741 -0.207 RESID 152 (T): N 116.442 116.442 114.791 1.651 RESID 152 (T): HA 5.579 5.579 4.679 0.900 RESID 152 (T): C 176.969 176.969 175.061 1.908 RESID 152 (T): CA 60.097 60.097 61.221 -1.123 RESID 152 (T): CB 71.324 71.324 69.525 1.799 RESID 152 (T): H 8.837 8.837 8.125 0.712 RESID 153 (S): N 117.113 117.113 120.673 -3.560 RESID 153 (S): HA 4.574 4.574 4.312 0.262 RESID 153 (S): C 175.737 175.737 174.617 1.120 RESID 153 (S): CA 58.222 58.222 61.486 -3.264 RESID 153 (S): CB 63.922 63.922 63.633 0.289 RESID 153 (S): H 9.424 9.424 8.947 0.477 RESID 154 (K): N 119.347 119.347 119.262 0.085 RESID 154 (K): HA 4.594 4.594 4.556 0.038 RESID 154 (K): C 175.436 175.436 175.874 -0.438 RESID 154 (K): CA 54.578 54.578 53.431 1.147 RESID 154 (K): CB 38.443 38.443 34.147 4.296 RESID 154 (K): H 7.566 7.566 7.349 0.217 RESID 155 (K): N 121.869 121.869 123.118 -1.249 RESID 155 (K): HA 4.348 4.348 4.458 -0.110 RESID 155 (K): C 176.946 176.946 175.707 1.239 RESID 155 (K): CA 56.325 56.325 54.816 1.508 RESID 155 (K): CB 32.136 32.136 30.872 1.264 RESID 155 (K): H 8.820 8.820 8.379 0.441 RESID 156 (I): N 134.145 134.145 127.066 7.079 RESID 156 (I): HA 5.134 5.134 4.766 0.368 RESID 156 (I): C 177.451 177.451 175.705 1.746 RESID 156 (I): CA 59.538 59.538 60.733 -1.195 RESID 156 (I): CB 37.167 37.167 37.604 -0.437 RESID 156 (I): H 9.609 9.609 7.969 1.640 RESID 157 (T): N 117.447 117.447 119.267 -1.820 RESID 157 (T): HA 5.311 5.311 5.219 0.092 RESID 157 (T): C 174.572 174.572 174.542 0.030 RESID 157 (T): CA 59.679 59.679 59.321 0.358 RESID 157 (T): CB 72.708 72.708 71.364 1.344 RESID 157 (T): H 9.281 9.281 8.685 0.596 RESID 158 (I): N 121.950 121.950 125.430 -3.480 RESID 158 (I): HA 4.293 4.293 4.290 0.003 RESID 158 (I): C 175.631 175.631 176.619 -0.988 RESID 158 (I): CA 60.992 60.992 62.176 -1.184 RESID 158 (I): CB 36.826 36.826 36.533 0.293 RESID 158 (I): H 8.624 8.624 8.270 0.354 RESID 159 (A): N 132.727 132.727 131.201 1.526 RESID 159 (A): HA 4.179 4.179 4.072 0.107 RESID 159 (A): C 179.489 179.489 177.093 2.396 RESID 159 (A): CA 54.243 54.243 54.636 -0.393 RESID 159 (A): CB 18.804 18.804 19.327 -0.523 RESID 159 (A): H 8.910 8.910 8.654 0.256 RESID 160 (D): N 111.561 111.561 112.696 -1.135 RESID 160 (D): HA 4.937 4.937 4.940 -0.003 RESID 160 (D): C 173.920 173.920 174.440 -0.520 RESID 160 (D): CA 52.873 52.873 53.429 -0.556 RESID 160 (D): CB 43.620 43.620 43.314 0.306 RESID 160 (D): H 8.107 8.107 7.655 0.452 RESID 161 (C): N 116.145 116.145 117.097 -0.952 RESID 161 (C): HA 4.626 4.626 5.715 -1.089 RESID 161 (C): C 173.426 173.426 174.546 -1.120 RESID 161 (C): CA 55.518 55.518 56.292 -0.774 RESID 161 (C): CB 31.463 31.463 31.964 -0.501 RESID 161 (C): H 8.640 8.640 8.581 0.059 RESID 162 (G): N 104.114 104.114 107.922 -3.808 RESID 162 (G): C 171.116 171.116 173.911 -2.795 RESID 162 (G): CA 45.436 45.436 44.752 0.684 RESID 162 (G): H 6.889 6.889 8.334 -1.445 RESID 163 (Q): N 121.022 121.022 119.812 1.210 RESID 163 (Q): HA 5.150 5.150 4.143 1.007 RESID 163 (Q): C 176.548 176.548 175.275 1.273 RESID 163 (Q): CA 54.794 54.794 56.325 -1.531 RESID 163 (Q): CB 30.765 30.765 28.784 1.981 RESID 163 (Q): H 9.062 9.062 8.139 0.923 RESID 164 (L): N 126.034 126.034 128.542 -2.508 RESID 164 (L): HA 4.641 4.641 4.165 0.476 RESID 164 (L): C 177.108 177.108 175.857 1.251 RESID 164 (L): CA 55.036 55.036 54.864 0.172 RESID 164 (L): CB 43.560 43.560 40.081 3.479 RESID 164 (L): H 8.639 8.639 8.521 0.118 N HA C CA CB H RESID 3 (N): 5.237 0.547 ----- -1.500 -0.527 0.647 RESID 4 (P): ----- 0.504 0.321 -0.375 1.293 ----- RESID 5 (T): -5.212 1.014 2.206 -1.383 1.037 0.517 RESID 6 (V): -1.216 0.899 1.169 -0.455 1.759 0.294 RESID 7 (F): -4.740 0.773 0.595 0.017 0.595 1.076 RESID 8 (F): -5.391 0.348 2.102 -2.341 -0.647 1.162 RESID 9 (D): 1.993 0.508 1.264 0.922 -1.582 0.663 RESID 10 (I): 0.044 1.019 2.438 -0.996 1.041 0.748 RESID 11 (A): 0.930 0.258 0.299 0.803 0.823 0.718 RESID 12 (V): -4.606 0.496 1.600 -1.342 1.425 0.689 RESID 13 (D): 3.321 0.101 0.251 0.328 0.375 1.069 RESID 14 (G): -2.989 ----- 0.298 0.189 ----- 0.632 RESID 15 (E): 0.456 0.091 ----- -0.173 0.794 0.277 RESID 16 (P): ----- -0.193 1.065 1.198 0.583 ----- RESID 17 (L): -1.293 0.491 0.184 -0.231 1.265 0.741 RESID 18 (G): -2.240 ----- -0.779 -0.404 ----- -0.377 RESID 19 (R): 2.544 0.929 1.563 -0.087 -0.097 0.037 RESID 20 (V): 5.365 0.237 0.925 -0.667 -0.106 1.133 RESID 21 (S): -0.235 0.178 1.075 -0.529 2.231 0.554 RESID 22 (F): -6.571 0.113 0.723 -0.309 0.611 0.565 RESID 23 (E): 2.817 0.229 0.765 -0.056 -0.000 0.170 RESID 24 (L): -4.243 -0.092 1.329 -1.898 0.514 -0.465 RESID 25 (F): 1.672 0.402 1.871 -2.411 -0.439 -0.321 RESID 26 (A): 3.701 -0.331 -0.966 -0.381 0.065 0.735 RESID 27 (D): -2.103 -0.258 0.780 -0.766 -1.352 0.545 RESID 28 (K): -0.098 0.131 0.540 -1.264 1.082 -0.112 RESID 29 (V): -0.066 -0.336 ----- -0.027 0.565 0.451 RESID 30 (P): ----- 0.040 3.010 0.450 -0.492 ----- RESID 31 (K): 4.282 0.099 4.183 1.062 0.231 2.677 RESID 32 (T): 10.304 -0.250 2.595 1.277 0.108 2.128 RESID 33 (A): 2.140 -0.301 0.382 1.009 0.077 1.259 RESID 34 (E): -1.914 0.606 -0.184 -1.189 -1.444 0.080 RESID 35 (N): -2.915 -0.298 -1.503 0.593 1.370 -0.659 RESID 36 (F): -2.392 0.061 2.098 0.507 0.820 -0.272 RESID 37 (R): 0.823 -0.197 0.949 0.711 -0.400 0.861 RESID 38 (A): -2.127 -0.538 3.518 0.609 -0.350 0.718 RESID 39 (L): 1.284 -0.392 1.500 -0.759 -0.411 -0.206 RESID 40 (S): 4.768 0.104 -1.215 1.734 -0.064 -0.071 RESID 41 (T): -4.327 0.313 2.984 -1.487 0.495 0.061 RESID 42 (G): -1.461 ----- 2.559 0.390 ----- -0.190 RESID 43 (E): -1.912 0.049 -0.171 0.549 ----- -0.113 RESID 44 (K): 2.571 0.005 0.922 -0.428 -1.961 1.756 RESID 45 (G): -2.768 ----- -0.792 -1.099 ----- 0.237 RESID 46 (F): -5.145 0.090 -2.581 -2.885 -0.250 -1.292 RESID 47 (G): -3.950 ----- -2.053 -0.025 ----- -0.265 RESID 48 (Y): -6.624 0.188 3.620 -1.908 1.240 -1.272 RESID 49 (K): 0.723 -0.664 1.620 6.194 -2.656 0.831 RESID 50 (G): 2.994 ----- 0.596 -0.019 ----- 0.951 RESID 51 (S): 1.478 0.155 -1.779 -0.186 0.351 0.464 RESID 52 (C): -8.708 0.472 2.424 -0.140 2.523 1.428 RESID 53 (F): -2.434 0.368 -0.418 -0.454 1.305 -0.765 RESID 54 (H): 0.085 -0.194 1.762 1.939 -0.511 -0.281 RESID 55 (R): 1.908 -0.189 0.841 -0.165 1.647 0.040 RESID 56 (I): -0.253 -0.222 0.480 1.340 -0.633 0.501 RESID 57 (I): 1.062 0.174 ----- -0.069 0.054 -0.008 RESID 58 (P): ----- 0.108 0.932 -0.321 0.474 ----- RESID 59 (G): 1.671 ----- -0.196 -0.638 ----- 1.128 RESID 60 (F): 0.608 0.072 1.107 -1.179 -0.981 0.204 RESID 61 (M): -5.659 0.356 1.857 0.260 -1.433 0.055 RESID 62 (C): -8.747 0.050 0.593 0.701 1.731 -0.199 RESID 63 (Q): 1.837 0.198 0.920 1.272 -1.444 0.787 RESID 64 (G): 2.261 ----- 1.575 2.358 ----- -0.373 RESID 65 (G): -0.832 ----- 2.723 1.632 ----- 1.598 RESID 66 (D): 2.568 -0.488 2.037 -1.273 -2.028 1.713 RESID 67 (F): -3.786 -0.073 0.006 -3.796 -1.739 -1.386 RESID 68 (T): -7.459 0.588 2.730 -1.191 0.186 -0.992 RESID 69 (R): -2.864 0.725 ----- -1.323 2.833 -0.276 RESID 70 (H): -7.352 -0.083 1.167 1.961 0.593 -1.065 RESID 71 (N): -9.997 -0.116 1.910 -0.537 -0.459 -0.210 RESID 72 (G): -0.370 ----- 3.201 -1.104 ----- 0.730 RESID 73 (T): -1.834 0.184 3.144 -0.123 -0.395 0.335 RESID 74 (G): 2.831 ----- 1.867 -1.260 ----- 0.370 RESID 75 (G): 3.668 ----- -0.521 -1.218 ----- 0.087 RESID 76 (K): -5.159 0.301 -3.095 -0.828 2.052 -0.433 RESID 77 (S): -2.518 0.424 0.293 -0.404 4.094 -0.503 RESID 78 (I): -4.506 -0.141 1.530 0.397 -0.630 -0.087 RESID 79 (Y): 0.305 0.197 0.138 -1.943 1.262 0.456 RESID 80 (G): -2.148 ----- ----- -0.107 ----- -0.511 RESID 81 (E): -3.637 -0.273 0.204 2.433 -0.397 0.050 RESID 82 (K): -2.119 0.892 1.495 -1.788 1.484 0.104 RESID 83 (F): 3.045 0.048 1.686 -0.396 0.254 0.356 RESID 84 (E): 2.072 -0.486 1.788 2.370 -1.984 0.898 RESID 85 (D): -0.983 0.006 -0.393 -1.229 -0.200 0.141 RESID 86 (E): 6.415 -0.224 1.910 1.399 1.386 0.924 RESID 87 (N): -5.268 -0.485 -2.134 0.733 0.964 -0.446 RESID 88 (F): -6.570 1.233 3.638 -2.049 1.935 -0.544 RESID 89 (I): 0.532 -0.245 2.363 1.865 0.475 0.777 RESID 90 (L): -2.925 0.229 1.523 -0.270 0.337 -0.339 RESID 91 (K): -4.209 -0.092 0.926 -0.271 -0.819 -0.419 RESID 92 (H): 2.487 -0.209 3.786 0.652 -1.833 1.803 RESID 93 (T): -3.875 -0.353 2.700 0.867 0.098 -0.413 RESID 94 (G): -1.556 ----- 6.320 ----- ----- 0.079 RESID 95 (P): ----- -0.580 ----- 0.020 -0.745 ----- RESID 96 (G): 0.936 ----- -1.006 -0.319 ----- 1.045 RESID 97 (I): -0.591 0.258 -0.764 -1.321 2.529 -1.185 RESID 98 (L): -3.221 0.306 0.547 -0.351 0.915 -0.163 RESID 99 (S): -1.623 0.408 2.800 -1.212 -0.500 -0.277 RESID 100 (M): 1.345 0.934 2.798 -1.752 ----- -0.407 RESID 101 (A): 0.879 -0.191 0.622 -0.930 -0.756 0.008 RESID 102 (N): -3.939 -0.191 0.944 1.389 0.229 -0.102 RESID 103 (A): 2.318 0.347 1.148 -1.836 0.070 0.166 RESID 104 (G): 2.703 ----- ----- -1.276 ----- 0.398 RESID 105 (P): ----- 0.022 0.330 1.399 -0.112 ----- RESID 106 (N): 2.537 -0.376 1.253 -0.605 -0.677 0.074 RESID 107 (T): -1.415 0.173 1.490 -2.381 -0.211 2.618 RESID 108 (N): 1.053 -0.312 -0.239 2.041 -0.013 -0.054 RESID 109 (G): -0.233 ----- -1.645 0.894 ----- 0.625 RESID 110 (S): -1.154 -0.125 2.379 -0.009 1.335 1.334 RESID 111 (Q): 3.855 0.203 4.055 0.451 2.981 0.271 RESID 112 (F): 4.101 0.919 -0.192 -0.683 1.888 0.157 RESID 113 (F): -1.262 0.349 1.714 0.018 0.398 1.074 RESID 114 (I): -2.095 -0.177 2.476 0.551 0.501 0.527 RESID 115 (C): -2.913 0.027 1.063 3.078 3.115 0.643 RESID 116 (T): -2.896 0.187 3.679 -3.285 -2.397 0.550 RESID 117 (A): -1.418 -0.191 0.406 0.066 2.169 0.190 RESID 118 (K): 0.233 -0.545 0.655 1.968 2.052 0.184 RESID 119 (T): 2.382 0.187 2.956 -4.049 1.033 -0.762 RESID 120 (E): 0.017 0.069 0.667 0.428 0.322 1.284 RESID 121 (W): 1.543 0.155 1.018 2.885 -1.638 -0.496 RESID 122 (L): -0.005 -0.120 -3.302 0.952 -1.331 0.096 RESID 123 (D): -0.292 0.664 2.012 -0.287 -1.326 0.036 RESID 124 (G): -1.444 ----- -1.250 -0.042 ----- 0.702 RESID 125 (K): -5.839 -0.274 0.110 1.101 1.583 0.203 RESID 126 (H): 0.372 0.186 -1.045 -2.283 1.243 -1.153 RESID 127 (V): -1.734 0.456 0.547 0.380 1.420 0.888 RESID 128 (V): 8.774 0.386 0.597 -0.509 -0.447 1.523 RESID 129 (F): -1.052 0.334 -0.511 -0.976 1.106 0.043 RESID 130 (G): 4.359 ----- -0.168 2.489 ----- -0.184 RESID 131 (K): -5.714 0.301 0.304 -0.277 -0.951 0.266 RESID 132 (V): -4.456 0.150 0.104 0.323 1.999 0.420 RESID 133 (K): 4.067 0.194 -0.494 -0.385 0.981 1.189 RESID 134 (E): 0.318 0.162 0.535 -0.182 0.152 -0.269 RESID 135 (G): -0.616 ----- 3.046 0.166 ----- 0.123 RESID 136 (M): 2.579 0.244 1.526 0.215 -1.835 0.705 RESID 137 (N): -3.237 0.036 0.815 -0.622 -1.662 0.248 RESID 138 (I): 4.847 -0.111 0.637 -1.676 -2.566 0.352 RESID 139 (V): 0.976 0.285 0.629 -0.510 0.551 -0.480 RESID 140 (E): -1.174 0.068 1.645 0.318 0.800 0.399 RESID 141 (A): -0.916 0.146 2.461 -0.089 -0.536 -0.079 RESID 142 (M): 2.249 -0.644 0.446 1.355 1.007 0.287 RESID 143 (E): -4.645 -0.279 0.353 0.193 1.047 -0.043 RESID 144 (R): -2.808 -0.036 0.623 -0.472 -0.324 -0.268 RESID 145 (F): -1.214 0.259 1.495 0.334 0.389 0.355 RESID 146 (G): -2.259 ----- -0.524 -0.275 ----- 0.020 RESID 147 (S): -3.221 0.010 1.075 1.133 -0.866 0.138 RESID 148 (R): -1.795 -0.016 1.227 1.828 0.049 0.058 RESID 149 (N): -3.350 0.181 1.555 -0.236 0.838 -0.129 RESID 150 (G): 1.627 ----- 0.629 0.407 ----- 0.108 RESID 151 (K): -3.965 -0.274 3.188 0.997 -1.458 -0.207 RESID 152 (T): 1.651 0.900 1.908 -1.123 1.799 0.712 RESID 153 (S): -3.560 0.262 1.120 -3.264 0.289 0.477 RESID 154 (K): 0.085 0.038 -0.438 1.147 4.296 0.217 RESID 155 (K): -1.249 -0.110 1.239 1.508 1.264 0.441 RESID 156 (I): 7.079 0.368 1.746 -1.195 -0.437 1.640 RESID 157 (T): -1.820 0.092 0.030 0.358 1.344 0.596 RESID 158 (I): -3.480 0.003 -0.988 -1.184 0.293 0.354 RESID 159 (A): 1.526 0.107 2.396 -0.393 -0.523 0.256 RESID 160 (D): -1.135 -0.003 -0.520 -0.556 0.306 0.452 RESID 161 (C): -0.952 -1.089 -1.120 -0.774 -0.501 0.059 RESID 162 (G): -3.808 ----- -2.795 0.684 ----- -1.445 RESID 163 (Q): 1.210 1.007 1.273 -1.531 1.981 0.923 RESID 164 (L): -2.508 0.476 1.251 0.172 3.479 0.118 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 157 Average Difference: 0.796 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 183 Average Difference: -0.119 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.784 ppm Count: 155 Average Difference: -0.970 +/- 1.502 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 162 Average Difference: 0.120 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 138 Average Difference: -0.329 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 157 Average Difference: -0.275 +/- 0.707 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 120.933 -9.672 RESID 2 (V): HA 4.126 4.126 3.945 0.181 RESID 2 (V): C 176.404 176.404 175.223 1.181 RESID 2 (V): CA 61.417 61.417 62.884 -1.467 RESID 2 (V): CB 33.763 33.763 32.025 1.738 RESID 2 (V): H 8.447 8.447 8.178 0.269 RESID 3 (N): N 126.056 126.056 119.365 6.691 RESID 3 (N): HA 5.205 5.205 4.770 0.435 RESID 3 (N): CA 50.987 50.987 52.252 -1.264 RESID 3 (N): CB 38.031 38.031 38.270 -0.239 RESID 3 (N): H 8.666 8.666 8.014 0.652 RESID 4 (P): HA 4.818 4.818 4.378 0.440 RESID 4 (P): C 176.242 176.242 175.939 0.303 RESID 4 (P): CA 62.832 62.832 63.169 -0.337 RESID 4 (P): CB 33.162 33.162 31.800 1.362 RESID 5 (T): N 115.265 115.265 121.635 -6.370 RESID 5 (T): HA 5.759 5.759 4.971 0.788 RESID 5 (T): C 176.483 176.483 174.138 2.345 RESID 5 (T): CA 60.867 60.867 62.001 -1.133 RESID 5 (T): CB 71.050 71.050 70.130 0.920 RESID 5 (T): H 8.787 8.787 8.180 0.607 RESID 6 (V): N 120.640 120.640 123.027 -2.387 RESID 6 (V): HA 5.379 5.379 4.464 0.915 RESID 6 (V): C 174.710 174.710 173.895 0.815 RESID 6 (V): CA 58.881 58.881 60.445 -1.564 RESID 6 (V): CB 36.180 36.180 33.004 3.176 RESID 6 (V): H 8.805 8.805 8.717 0.088 RESID 7 (F): N 119.359 119.359 127.923 -8.564 RESID 7 (F): HA 5.948 5.948 5.221 0.727 RESID 7 (F): C 173.634 173.634 173.568 0.066 RESID 7 (F): CA 55.925 55.925 55.849 0.076 RESID 7 (F): CB 43.166 43.166 41.918 1.248 RESID 7 (F): H 8.995 8.995 8.377 0.618 RESID 8 (F): N 117.097 117.097 123.609 -6.512 RESID 8 (F): HA 5.367 5.367 5.108 0.259 RESID 8 (F): C 176.000 176.000 174.009 1.991 RESID 8 (F): CA 53.460 53.460 55.267 -1.807 RESID 8 (F): CB 42.791 42.791 43.386 -0.595 RESID 8 (F): H 9.571 9.571 8.561 1.010 RESID 9 (D): N 124.287 124.287 122.128 2.159 RESID 9 (D): HA 5.585 5.585 5.137 0.448 RESID 9 (D): C 176.286 176.286 175.047 1.239 RESID 9 (D): CA 54.831 54.831 53.713 1.118 RESID 9 (D): CB 41.366 41.366 42.581 -1.215 RESID 9 (D): H 9.301 9.301 8.604 0.697 RESID 10 (I): N 124.286 124.286 123.969 0.317 RESID 10 (I): HA 5.213 5.213 4.182 1.031 RESID 10 (I): C 177.031 177.031 174.690 2.341 RESID 10 (I): CA 58.233 58.233 59.732 -1.499 RESID 10 (I): CB 37.769 37.769 37.113 0.656 RESID 10 (I): H 9.059 9.059 8.340 0.719 RESID 11 (A): N 132.503 132.503 130.961 1.542 RESID 11 (A): HA 5.216 5.216 5.085 0.131 RESID 11 (A): C 175.928 175.928 175.488 0.440 RESID 11 (A): CA 50.948 50.948 50.273 0.675 RESID 11 (A): CB 22.804 22.804 22.616 0.188 RESID 11 (A): H 9.642 9.642 8.647 0.995 RESID 12 (V): N 118.551 118.551 122.831 -4.280 RESID 12 (V): HA 4.578 4.578 4.075 0.503 RESID 12 (V): C 177.347 177.347 175.715 1.632 RESID 12 (V): CA 60.457 60.457 61.508 -1.051 RESID 12 (V): CB 33.301 33.301 31.752 1.549 RESID 12 (V): H 8.984 8.984 8.499 0.485 RESID 13 (D): N 131.009 131.009 128.499 2.510 RESID 13 (D): HA 4.359 4.359 4.258 0.101 RESID 13 (D): C 176.795 176.795 176.713 0.082 RESID 13 (D): CA 55.880 55.880 55.343 0.537 RESID 13 (D): CB 39.999 39.999 39.095 0.904 RESID 13 (D): H 9.868 9.868 8.812 1.056 RESID 14 (G): N 101.848 101.848 104.313 -2.465 RESID 14 (G): C 174.700 174.700 174.225 0.475 RESID 14 (G): CA 45.303 45.303 45.387 -0.084 RESID 14 (G): H 8.578 8.578 8.076 0.502 RESID 15 (E): N 123.331 123.331 122.220 1.111 RESID 15 (E): HA 4.891 4.891 4.738 0.153 RESID 15 (E): CA 52.932 52.932 53.061 -0.129 RESID 15 (E): CB 30.468 30.468 29.433 1.035 RESID 15 (E): H 8.086 8.086 7.584 0.502 RESID 16 (P): HA 4.240 4.240 4.356 -0.116 RESID 16 (P): C 177.072 177.072 176.175 0.897 RESID 16 (P): CA 64.838 64.838 63.846 0.992 RESID 16 (P): CB 32.368 32.368 31.608 0.760 RESID 17 (L): N 126.051 126.051 127.639 -1.588 RESID 17 (L): HA 4.739 4.739 4.257 0.482 RESID 17 (L): C 176.975 176.975 177.059 -0.084 RESID 17 (L): CA 55.511 55.511 55.836 -0.325 RESID 17 (L): CB 44.257 44.257 42.999 1.258 RESID 17 (L): H 9.237 9.237 8.494 0.743 RESID 18 (G): N 102.496 102.496 104.032 -1.536 RESID 18 (G): C 170.997 170.997 171.722 -0.725 RESID 18 (G): CA 44.713 44.713 45.040 -0.327 RESID 18 (G): H 7.303 7.303 7.663 -0.360 RESID 19 (R): N 121.330 121.330 119.263 2.067 RESID 19 (R): HA 5.665 5.665 5.009 0.656 RESID 19 (R): C 176.011 176.011 175.077 0.934 RESID 19 (R): CA 55.106 55.106 55.274 -0.168 RESID 19 (R): CB 33.587 33.587 33.608 -0.021 RESID 19 (R): H 8.348 8.348 8.360 -0.012 RESID 20 (V): N 126.859 126.859 122.559 4.300 RESID 20 (V): HA 4.650 4.650 4.617 0.033 RESID 20 (V): C 174.836 174.836 174.170 0.666 RESID 20 (V): CA 59.966 59.966 60.415 -0.449 RESID 20 (V): CB 35.034 35.034 35.494 -0.460 RESID 20 (V): H 9.400 9.400 8.462 0.938 RESID 21 (S): N 120.319 120.319 119.613 0.706 RESID 21 (S): HA 5.565 5.565 5.196 0.369 RESID 21 (S): C 174.694 174.694 173.072 1.622 RESID 21 (S): CA 55.462 55.462 57.204 -1.742 RESID 21 (S): CB 66.546 66.546 65.514 1.032 RESID 21 (S): H 8.791 8.791 8.310 0.481 RESID 22 (F): N 119.239 119.239 124.140 -4.901 RESID 22 (F): HA 5.279 5.279 5.035 0.244 RESID 22 (F): C 176.190 176.190 175.140 1.050 RESID 22 (F): CA 55.882 55.882 56.478 -0.596 RESID 22 (F): CB 42.673 42.673 41.007 1.666 RESID 22 (F): H 9.553 9.553 9.264 0.289 RESID 23 (E): N 123.308 123.308 124.756 -1.448 RESID 23 (E): HA 4.797 4.797 4.287 0.510 RESID 23 (E): C 175.673 175.673 175.256 0.417 RESID 23 (E): CA 55.119 55.119 55.794 -0.675 RESID 23 (E): CB 32.058 32.058 30.185 1.873 RESID 23 (E): H 8.791 8.791 8.816 -0.025 RESID 24 (L): N 122.539 122.539 127.310 -4.771 RESID 24 (L): HA 4.749 4.749 4.617 0.132 RESID 24 (L): C 178.229 178.229 177.072 1.157 RESID 24 (L): CA 51.899 51.899 53.589 -1.690 RESID 24 (L): CB 43.248 43.248 42.745 0.503 RESID 24 (L): H 8.198 8.198 8.409 -0.211 RESID 25 (F): N 124.715 124.715 123.217 1.498 RESID 25 (F): HA 5.171 5.171 4.665 0.506 RESID 25 (F): C 177.485 177.485 175.581 1.904 RESID 25 (F): CA 54.699 54.699 57.647 -2.948 RESID 25 (F): CB 36.100 36.100 36.789 -0.689 RESID 25 (F): H 8.864 8.864 8.926 -0.062 RESID 26 (A): N 128.663 128.663 125.162 3.501 RESID 26 (A): HA 3.838 3.838 4.252 -0.414 RESID 26 (A): C 177.291 177.291 177.298 -0.007 RESID 26 (A): CA 54.316 54.316 53.887 0.429 RESID 26 (A): CB 19.002 19.002 18.438 0.564 RESID 26 (A): H 8.480 8.480 8.048 0.432 RESID 27 (D): N 114.191 114.191 116.533 -2.342 RESID 27 (D): HA 4.197 4.197 4.534 -0.337 RESID 27 (D): C 177.976 177.976 176.987 0.989 RESID 27 (D): CA 55.410 55.410 55.205 0.206 RESID 27 (D): CB 38.821 38.821 40.479 -1.658 RESID 27 (D): H 9.145 9.145 8.352 0.793 RESID 28 (K): N 118.107 118.107 118.994 -0.887 RESID 28 (K): HA 4.599 4.599 4.450 0.149 RESID 28 (K): C 177.840 177.840 177.281 0.559 RESID 28 (K): CA 56.262 56.262 57.542 -1.280 RESID 28 (K): CB 36.006 36.006 34.814 1.192 RESID 28 (K): H 7.569 7.569 7.662 -0.093 RESID 29 (V): N 114.551 114.551 112.775 1.776 RESID 29 (V): HA 4.487 4.487 4.701 -0.214 RESID 29 (V): CA 58.309 58.309 59.005 -0.697 RESID 29 (V): CB 32.078 32.078 32.422 -0.344 RESID 29 (V): H 8.364 8.364 8.077 0.287 RESID 30 (P): HA 4.450 4.450 4.260 0.190 RESID 30 (P): C 181.892 181.892 178.381 3.511 RESID 30 (P): CA 66.227 66.227 65.568 0.659 RESID 30 (P): CB 31.547 31.547 31.610 -0.063 RESID 31 (K): N 123.785 123.785 119.343 4.442 RESID 31 (K): HA 4.105 4.105 4.081 0.024 RESID 31 (K): C 182.749 182.749 178.491 4.258 RESID 31 (K): CA 61.057 61.057 60.073 0.984 RESID 31 (K): CB 32.468 32.468 31.769 0.699 RESID 31 (K): H 10.684 10.684 8.325 2.359 RESID 32 (T): N 124.002 124.002 115.359 8.643 RESID 32 (T): HA 4.034 4.034 4.199 -0.165 RESID 32 (T): C 178.673 178.673 176.147 2.526 RESID 32 (T): CA 67.526 67.526 65.926 1.600 RESID 32 (T): CB 68.705 68.705 68.780 -0.075 RESID 32 (T): H 10.320 10.320 7.707 2.613 RESID 33 (A): N 125.616 125.616 123.720 1.896 RESID 33 (A): HA 4.092 4.092 4.322 -0.230 RESID 33 (A): C 179.174 179.174 178.946 0.228 RESID 33 (A): CA 55.972 55.972 55.277 0.695 RESID 33 (A): CB 18.414 18.414 18.200 0.214 RESID 33 (A): H 9.311 9.311 8.199 1.112 RESID 34 (E): N 117.376 117.376 118.954 -1.578 RESID 34 (E): HA 4.556 4.556 3.980 0.576 RESID 34 (E): C 178.418 178.418 178.570 -0.152 RESID 34 (E): CA 58.238 58.238 59.298 -1.060 RESID 34 (E): CB 28.181 28.181 29.632 -1.451 RESID 34 (E): H 8.069 8.069 7.902 0.167 RESID 35 (N): N 115.722 115.722 118.915 -3.193 RESID 35 (N): HA 4.108 4.108 4.314 -0.206 RESID 35 (N): C 175.568 175.568 177.186 -1.618 RESID 35 (N): CA 56.768 56.768 56.093 0.675 RESID 35 (N): CB 39.644 39.644 38.243 1.401 RESID 35 (N): H 7.193 7.193 7.817 -0.624 RESID 36 (F): N 117.929 117.929 120.336 -2.407 RESID 36 (F): HA 4.158 4.158 4.014 0.144 RESID 36 (F): C 179.707 179.707 177.475 2.232 RESID 36 (F): CA 61.589 61.589 61.180 0.409 RESID 36 (F): CB 39.948 39.948 39.027 0.921 RESID 36 (F): H 7.065 7.065 7.546 -0.481 RESID 37 (R): N 121.048 121.048 120.125 0.923 RESID 37 (R): HA 3.685 3.685 3.908 -0.223 RESID 37 (R): C 179.000 179.000 178.179 0.821 RESID 37 (R): CA 60.515 60.515 59.651 0.864 RESID 37 (R): CB 29.880 29.880 30.184 -0.304 RESID 37 (R): H 8.975 8.975 8.133 0.842 RESID 38 (A): N 119.232 119.232 121.949 -2.717 RESID 38 (A): HA 4.126 4.126 4.422 -0.296 RESID 38 (A): C 183.365 183.365 179.828 3.537 RESID 38 (A): CA 54.477 54.477 54.366 0.111 RESID 38 (A): CB 18.405 18.405 18.636 -0.231 RESID 38 (A): H 8.741 8.741 7.975 0.766 RESID 39 (L): N 120.723 120.723 118.913 1.810 RESID 39 (L): HA 3.800 3.800 4.151 -0.351 RESID 39 (L): C 180.481 180.481 178.870 1.611 RESID 39 (L): CA 57.268 57.268 57.844 -0.576 RESID 39 (L): CB 41.218 41.218 41.474 -0.256 RESID 39 (L): H 8.212 8.212 8.117 0.095 RESID 40 (S): N 119.210 119.210 114.395 4.815 RESID 40 (S): HA 4.341 4.341 4.266 0.075 RESID 40 (S): C 175.380 175.380 176.343 -0.963 RESID 40 (S): CA 62.924 62.924 61.088 1.836 RESID 40 (S): CB 62.992 62.992 63.077 -0.085 RESID 40 (S): H 7.938 7.938 8.119 -0.181 RESID 41 (T): N 108.556 108.556 111.609 -3.053 RESID 41 (T): HA 4.508 4.508 4.327 0.181 RESID 41 (T): C 179.088 179.088 175.892 3.196 RESID 41 (T): CA 62.492 62.492 63.263 -0.770 RESID 41 (T): CB 69.663 69.663 69.665 -0.002 RESID 41 (T): H 8.017 8.017 7.827 0.190 RESID 42 (G): N 108.433 108.433 110.071 -1.638 RESID 42 (G): C 178.676 178.676 176.072 2.604 RESID 42 (G): CA 45.840 45.840 45.415 0.425 RESID 42 (G): H 7.621 7.621 7.873 -0.252 RESID 43 (E): N 118.777 118.777 120.638 -1.861 RESID 43 (E): HA 4.171 4.171 4.120 0.051 RESID 43 (E): C 177.458 177.458 177.478 -0.020 RESID 43 (E): CA 58.580 58.580 58.064 0.516 RESID 43 (E): H 8.049 8.049 7.999 0.050 RESID 44 (K): N 118.526 118.526 116.088 2.438 RESID 44 (K): HA 4.342 4.342 4.339 0.003 RESID 44 (K): C 177.590 177.590 176.726 0.864 RESID 44 (K): CA 54.405 54.405 54.428 -0.023 RESID 44 (K): CB 30.488 30.488 32.189 -1.701 RESID 44 (K): H 9.123 9.123 7.349 1.774 RESID 45 (G): N 105.553 105.553 107.958 -2.405 RESID 45 (G): C 173.518 173.518 175.526 -2.008 RESID 45 (G): CA 44.612 44.612 46.265 -1.653 RESID 45 (G): H 7.970 7.970 7.763 0.207 RESID 46 (F): N 113.753 113.753 120.429 -6.676 RESID 46 (F): HA 4.678 4.678 4.246 0.432 RESID 46 (F): C 173.684 173.684 176.414 -2.730 RESID 46 (F): CA 54.077 54.077 57.997 -3.920 RESID 46 (F): CB 39.658 39.658 38.668 0.990 RESID 46 (F): H 6.469 6.469 7.508 -1.039 RESID 47 (G): N 104.722 104.722 106.963 -2.241 RESID 47 (G): C 172.446 172.446 175.213 -2.767 RESID 47 (G): CA 45.601 45.601 45.215 0.386 RESID 47 (G): H 7.756 7.756 7.999 -0.243 RESID 48 (Y): N 113.796 113.796 120.872 -7.076 RESID 48 (Y): HA 4.270 4.270 4.306 -0.036 RESID 48 (Y): C 178.924 178.924 176.144 2.780 RESID 48 (Y): CA 57.365 57.365 58.845 -1.480 RESID 48 (Y): CB 38.832 38.832 37.519 1.313 RESID 48 (Y): H 6.948 6.948 8.347 -1.399 RESID 49 (K): N 124.858 124.858 125.710 -0.852 RESID 49 (K): HA 3.655 3.655 4.446 -0.791 RESID 49 (K): C 178.388 178.388 176.728 1.660 RESID 49 (K): CA 61.018 61.018 54.954 6.064 RESID 49 (K): CB 31.484 31.484 33.481 -1.997 RESID 49 (K): H 8.493 8.493 7.840 0.653 RESID 50 (G): N 117.833 117.833 115.273 2.560 RESID 50 (G): C 175.259 175.259 174.628 0.631 RESID 50 (G): CA 45.495 45.495 45.228 0.267 RESID 50 (G): H 9.509 9.509 8.430 1.079 RESID 51 (S): N 116.413 116.413 115.580 0.833 RESID 51 (S): HA 4.516 4.516 4.459 0.057 RESID 51 (S): C 172.808 172.808 175.032 -2.224 RESID 51 (S): CA 59.043 59.043 58.073 0.970 RESID 51 (S): CB 63.781 63.781 63.680 0.101 RESID 51 (S): H 8.436 8.436 8.130 0.306 RESID 52 (C): N 115.156 115.156 124.002 -8.846 RESID 52 (C): HA 5.932 5.932 5.169 0.763 RESID 52 (C): C 177.437 177.437 174.738 2.699 RESID 52 (C): CA 55.998 55.998 56.746 -0.748 RESID 52 (C): CB 31.953 31.953 29.413 2.540 RESID 52 (C): H 9.875 9.875 8.176 1.699 RESID 53 (F): N 123.068 123.068 123.399 -0.331 RESID 53 (F): HA 4.899 4.899 4.739 0.160 RESID 53 (F): C 175.886 175.886 176.223 -0.337 RESID 53 (F): CA 58.389 58.389 57.560 0.829 RESID 53 (F): CB 39.535 39.535 37.761 1.774 RESID 53 (F): H 8.732 8.732 9.246 -0.514 RESID 54 (H): N 120.227 120.227 121.932 -1.705 RESID 54 (H): HA 4.763 4.763 4.570 0.193 RESID 54 (H): C 176.409 176.409 174.724 1.685 RESID 54 (H): CA 57.323 57.323 56.937 0.386 RESID 54 (H): CB 31.542 31.542 30.677 0.865 RESID 54 (H): H 7.696 7.696 8.437 -0.741 RESID 55 (R): N 123.202 123.202 120.099 3.103 RESID 55 (R): HA 5.118 5.118 4.934 0.184 RESID 55 (R): C 174.511 174.511 173.815 0.696 RESID 55 (R): CA 54.913 54.913 54.574 0.339 RESID 55 (R): CB 33.805 33.805 31.011 2.794 RESID 55 (R): H 7.089 7.089 6.890 0.199 RESID 56 (I): N 126.621 126.621 126.057 0.564 RESID 56 (I): HA 4.659 4.659 4.724 -0.065 RESID 56 (I): C 174.633 174.633 173.976 0.657 RESID 56 (I): CA 61.585 61.585 60.296 1.289 RESID 56 (I): CB 41.452 41.452 42.464 -1.012 RESID 56 (I): H 9.201 9.201 8.816 0.385 RESID 57 (I): N 127.965 127.965 123.608 4.357 RESID 57 (I): HA 5.248 5.248 5.063 0.185 RESID 57 (I): CA 57.685 57.685 57.757 -0.071 RESID 57 (I): CB 40.236 40.236 41.762 -1.526 RESID 57 (I): H 8.753 8.753 9.117 -0.364 RESID 58 (P): HA 4.382 4.382 4.409 -0.027 RESID 58 (P): C 178.669 178.669 177.598 1.071 RESID 58 (P): CA 63.086 63.086 63.473 -0.387 RESID 58 (P): CB 31.996 31.996 31.758 0.238 RESID 59 (G): N 114.176 114.176 111.814 2.362 RESID 59 (G): C 173.281 173.281 173.322 -0.041 RESID 59 (G): CA 45.259 45.259 46.039 -0.780 RESID 59 (G): H 9.752 9.752 8.822 0.930 RESID 60 (F): N 119.241 119.241 118.134 1.107 RESID 60 (F): HA 5.153 5.153 4.982 0.171 RESID 60 (F): C 174.401 174.401 173.223 1.178 RESID 60 (F): CA 56.867 56.867 58.217 -1.350 RESID 60 (F): CB 39.954 39.954 40.521 -0.567 RESID 60 (F): H 8.196 8.196 7.998 0.198 RESID 61 (M): N 111.262 111.262 118.501 -7.239 RESID 61 (M): HA 5.369 5.369 5.113 0.256 RESID 61 (M): C 175.163 175.163 173.116 2.047 RESID 61 (M): CA 55.062 55.062 54.769 0.293 RESID 61 (M): CB 35.010 35.010 36.344 -1.334 RESID 61 (M): H 8.128 8.128 8.097 0.031 RESID 62 (C): N 114.848 114.848 122.951 -8.103 RESID 62 (C): HA 4.941 4.941 4.973 -0.032 RESID 62 (C): C 174.075 174.075 173.534 0.541 RESID 62 (C): CA 57.485 57.485 56.704 0.781 RESID 62 (C): CB 30.392 30.392 29.263 1.129 RESID 62 (C): H 8.501 8.501 8.856 -0.355 RESID 63 (Q): N 126.854 126.854 126.921 -0.067 RESID 63 (Q): HA 5.410 5.410 5.164 0.246 RESID 63 (Q): C 175.024 175.024 174.672 0.352 RESID 63 (Q): CA 54.691 54.691 54.308 0.383 RESID 63 (Q): CB 30.529 30.529 31.712 -1.183 RESID 63 (Q): H 9.671 9.671 8.802 0.869 RESID 64 (G): N 110.745 110.745 110.609 0.136 RESID 64 (G): C 174.113 174.113 172.384 1.729 RESID 64 (G): CA 44.788 44.788 42.710 2.078 RESID 64 (G): H 7.401 7.401 8.127 -0.726 RESID 65 (G): N 105.815 105.815 106.037 -0.222 RESID 65 (G): C 176.175 176.175 173.299 2.876 RESID 65 (G): CA 46.659 46.659 45.139 1.520 RESID 65 (G): H 9.265 9.265 7.496 1.769 RESID 66 (D): N 123.911 123.911 123.896 0.015 RESID 66 (D): HA 4.337 4.337 4.436 -0.099 RESID 66 (D): C 177.105 177.105 177.571 -0.466 RESID 66 (D): CA 51.592 51.592 54.889 -3.297 RESID 66 (D): CB 38.926 38.926 41.984 -3.058 RESID 66 (D): H 9.950 9.950 7.895 2.055 RESID 67 (F): N 116.285 116.285 121.867 -5.582 RESID 67 (F): HA 4.655 4.655 4.199 0.456 RESID 67 (F): C 175.240 175.240 175.752 -0.512 RESID 67 (F): CA 55.683 55.683 61.403 -5.720 RESID 67 (F): CB 39.480 39.480 39.419 0.061 RESID 67 (F): H 6.660 6.660 7.635 -0.975 RESID 68 (T): N 109.280 109.280 116.060 -6.780 RESID 68 (T): HA 4.692 4.692 3.947 0.745 RESID 68 (T): C 176.514 176.514 173.484 3.030 RESID 68 (T): CA 61.962 61.962 62.197 -0.235 RESID 68 (T): CB 68.922 68.922 68.601 0.321 RESID 68 (T): H 7.400 7.400 8.099 -0.699 RESID 69 (R): N 122.125 122.125 123.163 -1.038 RESID 69 (R): HA 4.421 4.421 3.776 0.645 RESID 69 (R): CA 55.265 55.265 56.579 -1.314 RESID 69 (R): CB 31.727 31.727 27.631 4.096 RESID 69 (R): H 8.719 8.719 8.743 -0.024 RESID 70 (H): N 111.574 111.574 117.297 -5.723 RESID 70 (H): HA 4.451 4.451 4.493 -0.042 RESID 70 (H): C 175.306 175.306 174.954 0.352 RESID 70 (H): CA 57.193 57.193 55.247 1.946 RESID 70 (H): CB 28.587 28.587 29.465 -0.878 RESID 70 (H): H 6.865 6.865 8.435 -1.570 RESID 71 (N): N 112.710 112.710 119.748 -7.038 RESID 71 (N): HA 4.673 4.673 4.523 0.150 RESID 71 (N): C 176.752 176.752 175.480 1.272 RESID 71 (N): CA 52.366 52.366 52.557 -0.191 RESID 71 (N): CB 39.036 39.036 36.413 2.623 RESID 71 (N): H 7.594 7.594 7.915 -0.321 RESID 72 (G): N 110.452 110.452 110.296 0.156 RESID 72 (G): C 176.669 176.669 174.631 2.038 RESID 72 (G): CA 44.887 44.887 46.404 -1.517 RESID 72 (G): H 9.642 9.642 8.314 1.328 RESID 73 (T): N 112.024 112.024 115.450 -3.426 RESID 73 (T): HA 4.541 4.541 4.341 0.200 RESID 73 (T): C 176.905 176.905 174.500 2.405 RESID 73 (T): CA 62.235 62.235 62.418 -0.183 RESID 73 (T): CB 70.677 70.677 70.379 0.298 RESID 73 (T): H 7.967 7.967 7.527 0.440 RESID 74 (G): N 113.872 113.872 110.434 3.438 RESID 74 (G): C 176.149 176.149 174.222 1.927 RESID 74 (G): CA 45.126 45.126 45.980 -0.854 RESID 74 (G): H 8.711 8.711 8.194 0.517 RESID 75 (G): N 109.032 109.032 106.661 2.371 RESID 75 (G): C 173.012 173.012 174.023 -1.011 RESID 75 (G): CA 43.371 43.371 44.589 -1.218 RESID 75 (G): H 8.117 8.117 7.801 0.316 RESID 76 (K): N 115.705 115.705 120.786 -5.081 RESID 76 (K): HA 4.623 4.623 4.485 0.138 RESID 76 (K): C 173.512 173.512 176.807 -3.295 RESID 76 (K): CA 55.975 55.975 56.487 -0.512 RESID 76 (K): CB 34.648 34.648 32.700 1.948 RESID 76 (K): H 7.034 7.034 7.869 -0.835 RESID 77 (S): N 114.354 114.354 116.129 -1.775 RESID 77 (S): HA 5.240 5.240 4.865 0.375 RESID 77 (S): C 176.746 176.746 175.251 1.495 RESID 77 (S): CA 57.077 57.077 57.416 -0.339 RESID 77 (S): CB 69.863 69.863 65.997 3.866 RESID 77 (S): H 7.793 7.793 8.063 -0.270 RESID 78 (I): N 111.394 111.394 114.072 -2.678 RESID 78 (I): HA 4.208 4.208 4.233 -0.025 RESID 78 (I): C 176.973 176.973 175.883 1.090 RESID 78 (I): CA 63.675 63.675 63.062 0.613 RESID 78 (I): CB 37.434 37.434 38.048 -0.614 RESID 78 (I): H 8.584 8.584 8.715 -0.131 RESID 79 (Y): N 120.757 120.757 117.102 3.655 RESID 79 (Y): HA 4.718 4.718 4.434 0.284 RESID 79 (Y): C 176.316 176.316 176.199 0.117 RESID 79 (Y): CA 56.216 56.216 59.069 -2.853 RESID 79 (Y): CB 38.891 38.891 38.910 -0.019 RESID 79 (Y): H 8.058 8.058 8.076 -0.018 RESID 80 (G): N 106.521 106.521 106.641 -0.120 RESID 80 (G): CA 46.021 46.021 45.278 0.743 RESID 80 (G): H 7.152 7.152 7.482 -0.330 RESID 81 (E): N 122.638 122.638 122.816 -0.178 RESID 81 (E): HA 4.008 4.008 4.145 -0.137 RESID 81 (E): C 176.729 176.729 175.400 1.329 RESID 81 (E): CA 60.602 60.602 58.514 2.088 RESID 81 (E): CB 29.927 29.927 29.853 0.074 RESID 81 (E): H 8.884 8.884 8.693 0.191 RESID 82 (K): N 112.369 112.369 114.211 -1.842 RESID 82 (K): HA 5.577 5.577 4.821 0.756 RESID 82 (K): C 176.495 176.495 174.930 1.565 RESID 82 (K): CA 53.906 53.906 54.993 -1.087 RESID 82 (K): CB 36.614 36.614 36.094 0.520 RESID 82 (K): H 7.845 7.845 7.579 0.266 RESID 83 (F): N 116.638 116.638 114.082 2.556 RESID 83 (F): HA 5.000 5.000 4.966 0.034 RESID 83 (F): C 174.501 174.501 173.499 1.002 RESID 83 (F): CA 56.032 56.032 56.287 -0.255 RESID 83 (F): CB 41.258 41.258 40.938 0.320 RESID 83 (F): H 9.184 9.184 8.430 0.754 RESID 84 (E): N 119.642 119.642 118.758 0.884 RESID 84 (E): HA 3.862 3.862 4.414 -0.552 RESID 84 (E): C 177.248 177.248 175.628 1.620 RESID 84 (E): CA 56.452 56.452 54.835 1.617 RESID 84 (E): CB 29.329 29.329 31.034 -1.705 RESID 84 (E): H 9.294 9.294 8.537 0.757 RESID 85 (D): N 118.870 118.870 121.610 -2.740 RESID 85 (D): HA 4.285 4.285 4.390 -0.105 RESID 85 (D): C 177.100 177.100 175.984 1.116 RESID 85 (D): CA 54.486 54.486 55.149 -0.663 RESID 85 (D): CB 40.954 40.954 41.077 -0.123 RESID 85 (D): H 8.609 8.609 8.383 0.226 RESID 86 (E): N 131.636 131.636 124.844 6.792 RESID 86 (E): HA 3.851 3.851 4.051 -0.200 RESID 86 (E): C 177.266 177.266 175.994 1.272 RESID 86 (E): CA 60.354 60.354 58.534 1.820 RESID 86 (E): CB 31.877 31.877 30.082 1.795 RESID 86 (E): H 9.474 9.474 8.789 0.685 RESID 87 (N): N 106.916 106.916 113.348 -6.432 RESID 87 (N): HA 4.187 4.187 4.525 -0.338 RESID 87 (N): C 171.751 171.751 173.137 -1.386 RESID 87 (N): CA 52.828 52.828 52.236 0.592 RESID 87 (N): CB 39.490 39.490 39.481 0.009 RESID 87 (N): H 7.084 7.084 7.510 -0.426 RESID 88 (F): N 113.116 113.116 115.638 -2.522 RESID 88 (F): HA 5.964 5.964 4.914 1.050 RESID 88 (F): C 178.688 178.688 175.177 3.511 RESID 88 (F): CA 55.847 55.847 57.028 -1.181 RESID 88 (F): CB 38.876 38.876 38.935 -0.059 RESID 88 (F): H 8.356 8.356 8.440 -0.084 RESID 89 (I): N 119.794 119.794 120.324 -0.530 RESID 89 (I): HA 3.726 3.726 3.964 -0.238 RESID 89 (I): C 178.596 178.596 176.076 2.520 RESID 89 (I): CA 64.996 64.996 63.418 1.578 RESID 89 (I): CB 39.000 39.000 38.322 0.678 RESID 89 (I): H 8.314 8.314 7.893 0.421 RESID 90 (L): N 117.361 117.361 119.506 -2.145 RESID 90 (L): HA 4.516 4.516 4.286 0.230 RESID 90 (L): C 177.345 177.345 175.726 1.619 RESID 90 (L): CA 54.196 54.196 54.392 -0.196 RESID 90 (L): CB 42.100 42.100 42.082 0.018 RESID 90 (L): H 7.777 7.777 7.933 -0.156 RESID 91 (K): N 119.096 119.096 119.953 -0.857 RESID 91 (K): HA 4.635 4.635 4.466 0.169 RESID 91 (K): C 177.296 177.296 175.574 1.722 RESID 91 (K): CA 54.689 54.689 55.004 -0.315 RESID 91 (K): CB 34.841 34.841 35.189 -0.348 RESID 91 (K): H 8.086 8.086 8.349 -0.263 RESID 92 (H): N 122.578 122.578 119.619 2.959 RESID 92 (H): HA 4.408 4.408 4.791 -0.383 RESID 92 (H): C 178.794 178.794 174.940 3.854 RESID 92 (H): CA 56.886 56.886 55.610 1.276 RESID 92 (H): CB 26.041 26.041 27.659 -1.617 RESID 92 (H): H 10.736 10.736 9.068 1.668 RESID 93 (T): N 110.479 110.479 112.639 -2.160 RESID 93 (T): HA 4.056 4.056 4.392 -0.336 RESID 93 (T): C 176.456 176.456 174.161 2.295 RESID 93 (T): CA 63.324 63.324 61.408 1.916 RESID 93 (T): CB 69.416 69.416 68.994 0.422 RESID 93 (T): H 7.315 7.315 7.596 -0.281 RESID 94 (G): N 107.272 107.272 108.751 -1.479 RESID 94 (G): C 178.117 178.117 171.945 6.172 RESID 94 (G): H 7.530 7.530 7.539 -0.009 RESID 95 (P): HA 3.856 3.856 4.407 -0.551 RESID 95 (P): CA 62.687 62.687 62.482 0.205 RESID 95 (P): CB 32.137 32.137 32.241 -0.104 RESID 96 (G): N 110.210 110.210 111.423 -1.213 RESID 96 (G): C 174.025 174.025 174.955 -0.930 RESID 96 (G): CA 45.068 45.068 45.281 -0.213 RESID 96 (G): H 9.305 9.305 8.353 0.952 RESID 97 (I): N 121.517 121.517 122.006 -0.489 RESID 97 (I): HA 4.173 4.173 3.948 0.225 RESID 97 (I): C 174.196 174.196 174.810 -0.614 RESID 97 (I): CA 59.398 59.398 60.791 -1.393 RESID 97 (I): CB 37.922 37.922 35.596 2.326 RESID 97 (I): H 6.826 6.826 7.998 -1.172 RESID 98 (L): N 128.948 128.948 131.061 -2.113 RESID 98 (L): HA 5.010 5.010 4.459 0.551 RESID 98 (L): C 175.316 175.316 174.725 0.591 RESID 98 (L): CA 53.350 53.350 53.803 -0.453 RESID 98 (L): CB 43.813 43.813 41.954 1.859 RESID 98 (L): H 7.907 7.907 7.825 0.082 RESID 99 (S): N 118.834 118.834 119.914 -1.080 RESID 99 (S): HA 5.346 5.346 4.602 0.744 RESID 99 (S): C 175.732 175.732 172.522 3.210 RESID 99 (S): CA 55.011 55.011 55.998 -0.987 RESID 99 (S): CB 65.370 65.370 64.958 0.412 RESID 99 (S): H 8.307 8.307 8.436 -0.129 RESID 100 (M): N 123.079 123.079 121.469 1.610 RESID 100 (M): HA 5.338 5.338 4.723 0.615 RESID 100 (M): C 178.920 178.920 174.254 4.666 RESID 100 (M): CA 53.853 53.853 54.793 -0.940 RESID 100 (M): H 8.563 8.563 8.063 0.500 RESID 101 (A): N 126.225 126.225 127.282 -1.057 RESID 101 (A): HA 4.362 4.362 4.707 -0.345 RESID 101 (A): C 176.471 176.471 175.367 1.104 RESID 101 (A): CA 51.743 51.743 51.868 -0.125 RESID 101 (A): CB 19.619 19.619 20.840 -1.221 RESID 101 (A): H 8.114 8.114 8.631 -0.517 RESID 102 (N): N 113.398 113.398 113.530 -0.132 RESID 102 (N): HA 4.647 4.647 4.980 -0.333 RESID 102 (N): C 174.740 174.740 173.698 1.042 RESID 102 (N): CA 54.102 54.102 52.625 1.477 RESID 102 (N): CB 40.597 40.597 39.839 0.758 RESID 102 (N): H 8.062 8.062 8.168 -0.106 RESID 103 (A): N 123.487 123.487 120.937 2.550 RESID 103 (A): HA 4.868 4.868 4.570 0.298 RESID 103 (A): C 177.823 177.823 176.244 1.579 RESID 103 (A): CA 50.380 50.380 51.591 -1.211 RESID 103 (A): CB 19.295 19.295 19.976 -0.681 RESID 103 (A): H 8.822 8.822 8.460 0.362 RESID 104 (G): N 109.271 109.271 106.901 2.370 RESID 104 (G): CA 43.559 43.559 44.882 -1.323 RESID 104 (G): H 8.181 8.181 7.533 0.648 RESID 105 (P): HA 4.385 4.385 4.539 -0.154 RESID 105 (P): C 177.209 177.209 176.981 0.228 RESID 105 (P): CA 63.976 63.976 63.382 0.594 RESID 105 (P): CB 32.136 32.136 31.978 0.158 RESID 106 (N): N 119.146 119.146 117.750 1.396 RESID 106 (N): HA 4.052 4.052 4.539 -0.487 RESID 106 (N): C 175.857 175.857 174.450 1.407 RESID 106 (N): CA 54.279 54.279 54.870 -0.591 RESID 106 (N): CB 37.248 37.248 38.224 -0.976 RESID 106 (N): H 8.912 8.912 9.029 -0.117 RESID 107 (T): N 110.101 110.101 111.467 -1.366 RESID 107 (T): HA 4.493 4.493 4.371 0.122 RESID 107 (T): C 174.713 174.713 172.787 1.926 RESID 107 (T): CA 60.294 60.294 61.902 -1.608 RESID 107 (T): CB 69.030 69.030 70.070 -1.040 RESID 107 (T): H 10.191 10.191 7.650 2.541 RESID 108 (N): N 120.592 120.592 119.802 0.790 RESID 108 (N): HA 4.210 4.210 4.637 -0.427 RESID 108 (N): C 175.078 175.078 175.451 -0.373 RESID 108 (N): CA 55.287 55.287 52.791 2.496 RESID 108 (N): CB 39.036 39.036 39.461 -0.425 RESID 108 (N): H 7.410 7.410 7.810 -0.400 RESID 109 (G): N 110.835 110.835 110.776 0.059 RESID 109 (G): C 172.087 172.087 173.725 -1.638 RESID 109 (G): CA 45.940 45.940 45.110 0.830 RESID 109 (G): H 9.192 9.192 8.112 1.080 RESID 110 (S): N 117.149 117.149 118.956 -1.807 RESID 110 (S): HA 4.751 4.751 4.985 -0.234 RESID 110 (S): C 177.075 177.075 174.425 2.650 RESID 110 (S): CA 57.526 57.526 57.222 0.304 RESID 110 (S): CB 66.180 66.180 64.399 1.781 RESID 110 (S): H 8.793 8.793 7.509 1.284 RESID 111 (Q): N 124.594 124.594 119.092 5.502 RESID 111 (Q): HA 4.225 4.225 4.151 0.074 RESID 111 (Q): C 179.174 179.174 175.164 4.010 RESID 111 (Q): CA 58.144 58.144 57.448 0.696 RESID 111 (Q): CB 31.558 31.558 28.741 2.817 RESID 111 (Q): H 8.438 8.438 8.647 -0.209 RESID 112 (F): N 118.008 118.008 114.452 3.556 RESID 112 (F): HA 5.806 5.806 5.155 0.651 RESID 112 (F): C 172.840 172.840 173.313 -0.473 RESID 112 (F): CA 55.584 55.584 56.180 -0.596 RESID 112 (F): CB 43.323 43.323 42.441 0.882 RESID 112 (F): H 8.120 8.120 8.056 0.064 RESID 113 (F): N 116.406 116.406 115.626 0.780 RESID 113 (F): HA 5.739 5.739 5.347 0.392 RESID 113 (F): C 175.349 175.349 173.334 2.015 RESID 113 (F): CA 54.684 54.684 55.546 -0.862 RESID 113 (F): CB 42.825 42.825 42.468 0.357 RESID 113 (F): H 9.832 9.832 8.903 0.929 RESID 114 (I): N 118.683 118.683 121.243 -2.560 RESID 114 (I): HA 4.842 4.842 4.803 0.039 RESID 114 (I): C 178.414 178.414 176.064 2.350 RESID 114 (I): CA 60.265 60.265 59.819 0.446 RESID 114 (I): CB 40.466 40.466 39.261 1.205 RESID 114 (I): H 9.156 9.156 8.583 0.573 RESID 115 (C): N 125.524 125.524 128.776 -3.252 RESID 115 (C): HA 4.808 4.808 4.806 0.002 RESID 115 (C): C 177.658 177.658 176.386 1.272 RESID 115 (C): CA 60.803 60.803 57.632 3.171 RESID 115 (C): CB 28.723 28.723 25.754 2.969 RESID 115 (C): H 9.616 9.616 8.911 0.705 RESID 116 (T): N 115.801 115.801 117.146 -1.345 RESID 116 (T): HA 4.380 4.380 4.363 0.017 RESID 116 (T): C 178.496 178.496 174.322 4.174 RESID 116 (T): CA 60.844 60.844 63.266 -2.422 RESID 116 (T): CB 66.730 66.730 69.138 -2.408 RESID 116 (T): H 8.990 8.990 8.274 0.716 RESID 117 (A): N 122.356 122.356 123.751 -1.395 RESID 117 (A): HA 4.420 4.420 4.694 -0.274 RESID 117 (A): C 176.114 176.114 175.544 0.570 RESID 117 (A): CA 50.668 50.668 50.442 0.226 RESID 117 (A): CB 22.795 22.795 21.184 1.611 RESID 117 (A): H 7.641 7.641 7.406 0.235 RESID 118 (K): N 119.855 119.855 119.810 0.045 RESID 118 (K): HA 3.840 3.840 4.385 -0.545 RESID 118 (K): C 177.211 177.211 176.404 0.807 RESID 118 (K): CA 57.913 57.913 55.989 1.924 RESID 118 (K): CB 32.708 32.708 30.369 2.339 RESID 118 (K): H 8.693 8.693 8.567 0.126 RESID 119 (T): N 119.004 119.004 114.655 4.349 RESID 119 (T): HA 3.730 3.730 3.940 -0.210 RESID 119 (T): C 177.928 177.928 175.261 2.667 RESID 119 (T): CA 57.301 57.301 61.513 -4.212 RESID 119 (T): CB 68.717 68.717 67.977 0.740 RESID 119 (T): H 7.373 7.373 8.066 -0.693 RESID 120 (E): N 124.713 124.713 125.962 -1.249 RESID 120 (E): HA 4.162 4.162 4.088 0.074 RESID 120 (E): C 178.190 178.190 178.160 0.030 RESID 120 (E): CA 59.334 59.334 58.990 0.344 RESID 120 (E): CB 29.322 29.322 29.230 0.092 RESID 120 (E): H 9.139 9.139 8.050 1.089 RESID 121 (W): N 117.782 117.782 117.026 0.756 RESID 121 (W): HA 4.716 4.716 4.632 0.084 RESID 121 (W): C 177.244 177.244 176.382 0.862 RESID 121 (W): CA 59.748 59.748 57.290 2.458 RESID 121 (W): CB 26.947 26.947 28.714 -1.767 RESID 121 (W): H 7.297 7.297 8.178 -0.881 RESID 122 (L): N 119.806 119.806 119.612 0.194 RESID 122 (L): HA 4.315 4.315 4.100 0.215 RESID 122 (L): C 173.304 173.304 176.655 -3.351 RESID 122 (L): CA 54.543 54.543 54.946 -0.403 RESID 122 (L): CB 39.075 39.075 40.786 -1.711 RESID 122 (L): H 7.037 7.037 6.881 0.156 RESID 123 (D): N 122.205 122.205 119.632 2.573 RESID 123 (D): HA 5.222 5.222 4.795 0.427 RESID 123 (D): C 179.276 179.276 177.071 2.205 RESID 123 (D): CA 55.889 55.889 55.464 0.425 RESID 123 (D): CB 39.517 39.517 41.195 -1.678 RESID 123 (D): H 7.643 7.643 7.370 0.273 RESID 124 (G): N 111.205 111.205 110.340 0.865 RESID 124 (G): C 173.148 173.148 174.960 -1.812 RESID 124 (G): CA 45.114 45.114 45.523 -0.409 RESID 124 (G): H 9.550 9.550 8.810 0.740 RESID 125 (K): N 115.408 115.408 121.257 -5.849 RESID 125 (K): HA 4.173 4.173 4.472 -0.299 RESID 125 (K): C 176.351 176.351 176.361 -0.010 RESID 125 (K): CA 56.341 56.341 55.421 0.920 RESID 125 (K): CB 35.504 35.504 33.376 2.128 RESID 125 (K): H 7.765 7.765 7.471 0.294 RESID 126 (H): N 119.526 119.526 117.470 2.056 RESID 126 (H): HA 4.863 4.863 4.908 -0.045 RESID 126 (H): C 174.784 174.784 175.706 -0.922 RESID 126 (H): CA 54.923 54.923 56.425 -1.502 RESID 126 (H): CB 31.675 31.675 30.215 1.460 RESID 126 (H): H 7.600 7.600 8.731 -1.131 RESID 127 (V): N 125.009 125.009 121.669 3.340 RESID 127 (V): HA 4.307 4.307 4.029 0.278 RESID 127 (V): C 176.442 176.442 175.937 0.505 RESID 127 (V): CA 63.893 63.893 62.806 1.087 RESID 127 (V): CB 33.553 33.553 32.516 1.037 RESID 127 (V): H 8.523 8.523 8.734 -0.211 RESID 128 (V): N 133.065 133.065 126.619 6.446 RESID 128 (V): HA 4.176 4.176 3.774 0.402 RESID 128 (V): C 176.113 176.113 175.553 0.560 RESID 128 (V): CA 63.172 63.172 64.530 -1.358 RESID 128 (V): CB 31.612 31.612 31.641 -0.029 RESID 128 (V): H 9.474 9.474 7.788 1.686 RESID 129 (F): N 117.892 117.892 118.086 -0.194 RESID 129 (F): HA 5.308 5.308 4.964 0.344 RESID 129 (F): C 173.725 173.725 174.205 -0.480 RESID 129 (F): CA 55.969 55.969 56.801 -0.832 RESID 129 (F): CB 42.581 42.581 41.430 1.151 RESID 129 (F): H 8.138 8.138 7.979 0.159 RESID 130 (G): N 110.747 110.747 106.850 3.897 RESID 130 (G): C 171.591 171.591 171.973 -0.382 RESID 130 (G): CA 46.505 46.505 44.298 2.207 RESID 130 (G): H 7.356 7.356 7.557 -0.201 RESID 131 (K): N 115.453 115.453 119.978 -4.525 RESID 131 (K): HA 5.246 5.246 4.802 0.444 RESID 131 (K): C 176.109 176.109 174.395 1.714 RESID 131 (K): CA 54.887 54.887 55.733 -0.846 RESID 131 (K): CB 36.077 36.077 36.887 -0.810 RESID 131 (K): H 8.390 8.390 8.058 0.332 RESID 132 (V): N 124.311 124.311 127.313 -3.002 RESID 132 (V): HA 3.955 3.955 4.055 -0.100 RESID 132 (V): C 176.489 176.489 176.254 0.235 RESID 132 (V): CA 64.284 64.284 62.749 1.535 RESID 132 (V): CB 32.709 32.709 32.397 0.312 RESID 132 (V): H 9.071 9.071 8.449 0.622 RESID 133 (K): N 131.670 131.670 128.466 3.204 RESID 133 (K): HA 4.483 4.483 4.344 0.139 RESID 133 (K): C 176.283 176.283 176.840 -0.557 RESID 133 (K): CA 56.978 56.978 56.959 0.019 RESID 133 (K): CB 34.028 34.028 33.142 0.886 RESID 133 (K): H 9.494 9.494 8.843 0.651 RESID 134 (E): N 118.417 118.417 117.861 0.556 RESID 134 (E): HA 4.639 4.639 4.517 0.122 RESID 134 (E): C 175.925 175.925 175.232 0.693 RESID 134 (E): CA 55.235 55.235 55.822 -0.587 RESID 134 (E): CB 32.909 32.909 32.217 0.692 RESID 134 (E): H 7.571 7.571 7.556 0.015 RESID 135 (G): N 108.109 108.109 108.199 -0.090 RESID 135 (G): C 178.060 178.060 174.998 3.062 RESID 135 (G): CA 46.195 46.195 45.782 0.412 RESID 135 (G): H 8.695 8.695 8.396 0.299 RESID 136 (M): N 122.582 122.582 119.891 2.691 RESID 136 (M): HA 4.496 4.496 4.075 0.421 RESID 136 (M): C 178.649 178.649 176.793 1.856 RESID 136 (M): CA 56.829 56.829 56.365 0.464 RESID 136 (M): CB 30.215 30.215 32.333 -2.118 RESID 136 (M): H 8.854 8.854 8.255 0.599 RESID 137 (N): N 114.457 114.457 116.992 -2.535 RESID 137 (N): HA 4.504 4.504 4.560 -0.056 RESID 137 (N): C 178.441 178.441 177.494 0.947 RESID 137 (N): CA 55.819 55.819 56.498 -0.679 RESID 137 (N): CB 36.016 36.016 38.192 -2.176 RESID 137 (N): H 8.932 8.932 8.744 0.188 RESID 138 (I): N 124.190 124.190 119.274 4.916 RESID 138 (I): HA 3.800 3.800 3.944 -0.144 RESID 138 (I): C 178.595 178.595 178.056 0.539 RESID 138 (I): CA 61.581 61.581 63.039 -1.458 RESID 138 (I): CB 34.468 34.468 37.043 -2.575 RESID 138 (I): H 7.686 7.686 7.506 0.180 RESID 139 (V): N 121.912 121.912 121.442 0.470 RESID 139 (V): HA 3.879 3.879 3.688 0.191 RESID 139 (V): C 179.051 179.051 178.410 0.641 RESID 139 (V): CA 66.206 66.206 66.983 -0.777 RESID 139 (V): CB 31.195 31.195 31.236 -0.041 RESID 139 (V): H 7.286 7.286 7.591 -0.305 RESID 140 (E): N 117.357 117.357 119.416 -2.059 RESID 140 (E): HA 4.095 4.095 3.991 0.104 RESID 140 (E): C 180.486 180.486 178.880 1.606 RESID 140 (E): CA 59.336 59.336 59.315 0.021 RESID 140 (E): CB 30.199 30.199 29.406 0.793 RESID 140 (E): H 8.309 8.309 8.088 0.221 RESID 141 (A): N 121.133 121.133 121.880 -0.747 RESID 141 (A): HA 4.118 4.118 3.988 0.130 RESID 141 (A): C 181.524 181.524 180.031 1.493 RESID 141 (A): CA 54.771 54.771 54.928 -0.158 RESID 141 (A): CB 18.207 18.207 18.408 -0.201 RESID 141 (A): H 7.539 7.539 7.732 -0.193 RESID 142 (M): N 117.513 117.513 116.613 0.900 RESID 142 (M): HA 3.993 3.993 4.482 -0.489 RESID 142 (M): C 178.862 178.862 178.522 0.340 RESID 142 (M): CA 59.678 59.678 58.795 0.883 RESID 142 (M): CB 33.723 33.723 32.102 1.621 RESID 142 (M): H 8.284 8.284 8.297 -0.013 RESID 143 (E): N 116.365 116.365 119.909 -3.544 RESID 143 (E): HA 3.772 3.772 4.044 -0.272 RESID 143 (E): C 179.051 179.051 178.565 0.486 RESID 143 (E): CA 59.345 59.345 59.150 0.195 RESID 143 (E): CB 30.470 30.470 29.484 0.986 RESID 143 (E): H 7.853 7.853 8.040 -0.187 RESID 144 (R): N 114.753 114.753 116.914 -2.161 RESID 144 (R): HA 3.978 3.978 4.099 -0.121 RESID 144 (R): C 178.222 178.222 177.049 1.173 RESID 144 (R): CA 57.669 57.669 57.381 0.288 RESID 144 (R): CB 29.523 29.523 30.091 -0.568 RESID 144 (R): H 7.082 7.082 7.390 -0.308 RESID 145 (F): N 115.388 115.388 117.367 -1.979 RESID 145 (F): HA 4.851 4.851 4.554 0.297 RESID 145 (F): C 176.868 176.868 175.084 1.784 RESID 145 (F): CA 57.717 57.717 58.240 -0.523 RESID 145 (F): CB 38.998 38.998 38.695 0.303 RESID 145 (F): H 7.651 7.651 7.425 0.226 RESID 146 (G): N 104.842 104.842 107.215 -2.373 RESID 146 (G): C 172.946 172.946 173.356 -0.410 RESID 146 (G): CA 44.065 44.065 43.980 0.085 RESID 146 (G): H 7.551 7.551 7.607 -0.056 RESID 147 (S): N 110.079 110.079 112.735 -2.656 RESID 147 (S): HA 4.813 4.813 4.829 -0.016 RESID 147 (S): C 176.384 176.384 174.528 1.856 RESID 147 (S): CA 58.165 58.165 57.122 1.043 RESID 147 (S): CB 65.804 65.804 66.740 -0.936 RESID 147 (S): H 8.229 8.229 8.110 0.119 RESID 148 (R): N 120.299 120.299 120.739 -0.440 RESID 148 (R): HA 4.221 4.221 4.098 0.123 RESID 148 (R): C 177.709 177.709 176.813 0.896 RESID 148 (R): CA 59.810 59.810 58.752 1.058 RESID 148 (R): CB 29.896 29.896 30.221 -0.325 RESID 148 (R): H 8.850 8.850 8.649 0.201 RESID 149 (N): N 111.689 111.689 113.746 -2.057 RESID 149 (N): HA 4.901 4.901 4.665 0.236 RESID 149 (N): C 177.708 177.708 176.129 1.579 RESID 149 (N): CA 52.305 52.305 53.367 -1.062 RESID 149 (N): CB 38.477 38.477 37.695 0.782 RESID 149 (N): H 7.891 7.891 8.223 -0.332 RESID 150 (G): N 110.138 110.138 107.476 2.662 RESID 150 (G): C 174.368 174.368 173.658 0.710 RESID 150 (G): CA 45.257 45.257 44.707 0.550 RESID 150 (G): H 8.087 8.087 7.915 0.172 RESID 151 (K): N 119.859 119.859 123.306 -3.447 RESID 151 (K): HA 4.466 4.466 4.247 0.219 RESID 151 (K): C 179.533 179.533 175.599 3.934 RESID 151 (K): CA 57.088 57.088 56.584 0.504 RESID 151 (K): CB 32.435 32.435 33.124 -0.689 RESID 151 (K): H 7.534 7.534 7.829 -0.295 RESID 152 (T): N 116.442 116.442 118.534 -2.092 RESID 152 (T): HA 5.579 5.579 4.562 1.017 RESID 152 (T): C 176.969 176.969 175.379 1.590 RESID 152 (T): CA 60.097 60.097 61.587 -1.490 RESID 152 (T): CB 71.324 71.324 69.155 2.169 RESID 152 (T): H 8.837 8.837 8.187 0.650 RESID 153 (S): N 117.113 117.113 120.195 -3.082 RESID 153 (S): HA 4.574 4.574 4.310 0.264 RESID 153 (S): C 175.737 175.737 174.822 0.915 RESID 153 (S): CA 58.222 58.222 60.734 -2.512 RESID 153 (S): CB 63.922 63.922 63.492 0.430 RESID 153 (S): H 9.424 9.424 8.748 0.676 RESID 154 (K): N 119.347 119.347 119.075 0.272 RESID 154 (K): HA 4.594 4.594 4.595 -0.001 RESID 154 (K): C 175.436 175.436 174.938 0.498 RESID 154 (K): CA 54.578 54.578 53.609 0.969 RESID 154 (K): CB 38.443 38.443 34.606 3.837 RESID 154 (K): H 7.566 7.566 7.400 0.166 RESID 155 (K): N 121.869 121.869 124.835 -2.966 RESID 155 (K): HA 4.348 4.348 4.352 -0.004 RESID 155 (K): C 176.946 176.946 175.458 1.488 RESID 155 (K): CA 56.325 56.325 55.335 0.990 RESID 155 (K): CB 32.136 32.136 31.070 1.066 RESID 155 (K): H 8.820 8.820 8.556 0.264 RESID 156 (I): N 134.145 134.145 127.509 6.636 RESID 156 (I): HA 5.134 5.134 5.030 0.104 RESID 156 (I): C 177.451 177.451 175.633 1.818 RESID 156 (I): CA 59.538 59.538 60.658 -1.120 RESID 156 (I): CB 37.167 37.167 38.021 -0.854 RESID 156 (I): H 9.609 9.609 7.824 1.785 RESID 157 (T): N 117.447 117.447 117.868 -0.421 RESID 157 (T): HA 5.311 5.311 5.432 -0.121 RESID 157 (T): C 174.572 174.572 174.385 0.187 RESID 157 (T): CA 59.679 59.679 59.242 0.437 RESID 157 (T): CB 72.708 72.708 72.275 0.433 RESID 157 (T): H 9.281 9.281 8.719 0.562 RESID 158 (I): N 121.950 121.950 123.254 -1.304 RESID 158 (I): HA 4.293 4.293 4.392 -0.099 RESID 158 (I): C 175.631 175.631 176.733 -1.102 RESID 158 (I): CA 60.992 60.992 61.831 -0.839 RESID 158 (I): CB 36.826 36.826 36.612 0.214 RESID 158 (I): H 8.624 8.624 8.402 0.222 RESID 159 (A): N 132.727 132.727 130.273 2.454 RESID 159 (A): HA 4.179 4.179 4.011 0.168 RESID 159 (A): C 179.489 179.489 176.721 2.768 RESID 159 (A): CA 54.243 54.243 54.824 -0.581 RESID 159 (A): CB 18.804 18.804 19.384 -0.581 RESID 159 (A): H 8.910 8.910 8.763 0.147 RESID 160 (D): N 111.561 111.561 113.218 -1.657 RESID 160 (D): HA 4.937 4.937 4.892 0.045 RESID 160 (D): C 173.920 173.920 174.080 -0.160 RESID 160 (D): CA 52.873 52.873 53.768 -0.895 RESID 160 (D): CB 43.620 43.620 43.647 -0.027 RESID 160 (D): H 8.107 8.107 7.579 0.528 RESID 161 (C): N 116.145 116.145 119.304 -3.159 RESID 161 (C): HA 4.626 4.626 5.827 -1.201 RESID 161 (C): C 173.426 173.426 174.712 -1.286 RESID 161 (C): CA 55.518 55.518 55.402 0.116 RESID 161 (C): CB 31.463 31.463 32.302 -0.839 RESID 161 (C): H 8.640 8.640 8.427 0.213 RESID 162 (G): N 104.114 104.114 108.289 -4.175 RESID 162 (G): C 171.116 171.116 173.160 -2.044 RESID 162 (G): CA 45.436 45.436 44.997 0.439 RESID 162 (G): H 6.889 6.889 8.554 -1.665 RESID 163 (Q): N 121.022 121.022 119.100 1.922 RESID 163 (Q): HA 5.150 5.150 4.262 0.888 RESID 163 (Q): C 176.548 176.548 174.842 1.706 RESID 163 (Q): CA 54.794 54.794 56.009 -1.215 RESID 163 (Q): CB 30.765 30.765 29.168 1.597 RESID 163 (Q): H 9.062 9.062 8.051 1.011 RESID 164 (L): N 126.034 126.034 126.392 -0.358 RESID 164 (L): HA 4.641 4.641 4.368 0.273 RESID 164 (L): C 177.108 177.108 176.000 1.108 RESID 164 (L): CA 55.036 55.036 54.596 0.440 RESID 164 (L): CB 43.560 43.560 40.928 2.632 RESID 164 (L): H 8.639 8.639 8.357 0.282 N HA C CA CB H RESID 3 (N): 6.691 0.435 ----- -1.264 -0.239 0.652 RESID 4 (P): ----- 0.440 0.303 -0.337 1.362 ----- RESID 5 (T): -6.370 0.788 2.345 -1.133 0.920 0.607 RESID 6 (V): -2.387 0.915 0.815 -1.564 3.176 0.088 RESID 7 (F): -8.564 0.727 0.066 0.076 1.248 0.618 RESID 8 (F): -6.512 0.259 1.991 -1.807 -0.595 1.010 RESID 9 (D): 2.159 0.448 1.239 1.118 -1.215 0.697 RESID 10 (I): 0.317 1.031 2.341 -1.499 0.656 0.719 RESID 11 (A): 1.542 0.131 0.440 0.675 0.188 0.995 RESID 12 (V): -4.280 0.503 1.632 -1.051 1.549 0.485 RESID 13 (D): 2.510 0.101 0.082 0.537 0.904 1.056 RESID 14 (G): -2.465 ----- 0.475 -0.084 ----- 0.502 RESID 15 (E): 1.111 0.153 ----- -0.129 1.035 0.502 RESID 16 (P): ----- -0.116 0.897 0.992 0.760 ----- RESID 17 (L): -1.588 0.482 -0.084 -0.325 1.258 0.743 RESID 18 (G): -1.536 ----- -0.725 -0.327 ----- -0.360 RESID 19 (R): 2.067 0.656 0.934 -0.168 -0.021 -0.012 RESID 20 (V): 4.300 0.033 0.666 -0.449 -0.460 0.938 RESID 21 (S): 0.706 0.369 1.622 -1.742 1.032 0.481 RESID 22 (F): -4.901 0.244 1.050 -0.596 1.666 0.289 RESID 23 (E): -1.448 0.510 0.417 -0.675 1.873 -0.025 RESID 24 (L): -4.771 0.132 1.157 -1.690 0.503 -0.211 RESID 25 (F): 1.498 0.506 1.904 -2.948 -0.689 -0.062 RESID 26 (A): 3.501 -0.414 -0.007 0.429 0.564 0.432 RESID 27 (D): -2.342 -0.337 0.989 0.206 -1.658 0.793 RESID 28 (K): -0.887 0.149 0.559 -1.280 1.192 -0.093 RESID 29 (V): 1.776 -0.214 ----- -0.697 -0.344 0.287 RESID 30 (P): ----- 0.190 3.511 0.659 -0.063 ----- RESID 31 (K): 4.442 0.024 4.258 0.984 0.699 2.359 RESID 32 (T): 8.643 -0.165 2.526 1.600 -0.075 2.613 RESID 33 (A): 1.896 -0.230 0.228 0.695 0.214 1.112 RESID 34 (E): -1.578 0.576 -0.152 -1.060 -1.451 0.167 RESID 35 (N): -3.193 -0.206 -1.618 0.675 1.401 -0.624 RESID 36 (F): -2.407 0.144 2.232 0.409 0.921 -0.481 RESID 37 (R): 0.923 -0.223 0.821 0.864 -0.304 0.842 RESID 38 (A): -2.717 -0.296 3.537 0.111 -0.231 0.766 RESID 39 (L): 1.810 -0.351 1.611 -0.576 -0.256 0.095 RESID 40 (S): 4.815 0.075 -0.963 1.836 -0.085 -0.181 RESID 41 (T): -3.053 0.181 3.196 -0.770 -0.002 0.190 RESID 42 (G): -1.638 ----- 2.604 0.425 ----- -0.252 RESID 43 (E): -1.861 0.051 -0.020 0.516 ----- 0.050 RESID 44 (K): 2.438 0.003 0.864 -0.023 -1.701 1.774 RESID 45 (G): -2.405 ----- -2.008 -1.653 ----- 0.207 RESID 46 (F): -6.676 0.432 -2.730 -3.920 0.990 -1.039 RESID 47 (G): -2.241 ----- -2.767 0.386 ----- -0.243 RESID 48 (Y): -7.076 -0.036 2.780 -1.480 1.313 -1.399 RESID 49 (K): -0.852 -0.791 1.660 6.064 -1.997 0.653 RESID 50 (G): 2.560 ----- 0.631 0.267 ----- 1.079 RESID 51 (S): 0.833 0.057 -2.224 0.970 0.101 0.306 RESID 52 (C): -8.846 0.763 2.699 -0.748 2.540 1.699 RESID 53 (F): -0.331 0.160 -0.337 0.829 1.774 -0.514 RESID 54 (H): -1.705 0.193 1.685 0.386 0.865 -0.741 RESID 55 (R): 3.103 0.184 0.696 0.339 2.794 0.199 RESID 56 (I): 0.564 -0.065 0.657 1.289 -1.012 0.385 RESID 57 (I): 4.357 0.185 ----- -0.071 -1.526 -0.364 RESID 58 (P): ----- -0.027 1.071 -0.387 0.238 ----- RESID 59 (G): 2.362 ----- -0.041 -0.780 ----- 0.930 RESID 60 (F): 1.107 0.171 1.178 -1.350 -0.567 0.198 RESID 61 (M): -7.239 0.256 2.047 0.293 -1.334 0.031 RESID 62 (C): -8.103 -0.032 0.541 0.781 1.129 -0.355 RESID 63 (Q): -0.067 0.246 0.352 0.383 -1.183 0.869 RESID 64 (G): 0.136 ----- 1.729 2.078 ----- -0.726 RESID 65 (G): -0.222 ----- 2.876 1.520 ----- 1.769 RESID 66 (D): 0.015 -0.099 -0.466 -3.297 -3.058 2.055 RESID 67 (F): -5.582 0.456 -0.512 -5.720 0.061 -0.975 RESID 68 (T): -6.780 0.745 3.030 -0.235 0.321 -0.699 RESID 69 (R): -1.038 0.645 ----- -1.314 4.096 -0.024 RESID 70 (H): -5.723 -0.042 0.352 1.946 -0.878 -1.570 RESID 71 (N): -7.038 0.150 1.272 -0.191 2.623 -0.321 RESID 72 (G): 0.156 ----- 2.038 -1.517 ----- 1.328 RESID 73 (T): -3.426 0.200 2.405 -0.183 0.298 0.440 RESID 74 (G): 3.438 ----- 1.927 -0.854 ----- 0.517 RESID 75 (G): 2.371 ----- -1.011 -1.218 ----- 0.316 RESID 76 (K): -5.081 0.138 -3.295 -0.512 1.948 -0.835 RESID 77 (S): -1.775 0.375 1.495 -0.339 3.866 -0.270 RESID 78 (I): -2.678 -0.025 1.090 0.613 -0.614 -0.131 RESID 79 (Y): 3.655 0.284 0.117 -2.853 -0.019 -0.018 RESID 80 (G): -0.120 ----- ----- 0.743 ----- -0.330 RESID 81 (E): -0.178 -0.137 1.329 2.088 0.074 0.191 RESID 82 (K): -1.842 0.756 1.565 -1.087 0.520 0.266 RESID 83 (F): 2.556 0.034 1.002 -0.255 0.320 0.754 RESID 84 (E): 0.884 -0.552 1.620 1.617 -1.705 0.757 RESID 85 (D): -2.740 -0.105 1.116 -0.663 -0.123 0.226 RESID 86 (E): 6.792 -0.200 1.272 1.820 1.795 0.685 RESID 87 (N): -6.432 -0.338 -1.386 0.592 0.009 -0.426 RESID 88 (F): -2.522 1.050 3.511 -1.181 -0.059 -0.084 RESID 89 (I): -0.530 -0.238 2.520 1.578 0.678 0.421 RESID 90 (L): -2.145 0.230 1.619 -0.196 0.018 -0.156 RESID 91 (K): -0.857 0.169 1.722 -0.315 -0.348 -0.263 RESID 92 (H): 2.959 -0.383 3.854 1.276 -1.617 1.668 RESID 93 (T): -2.160 -0.336 2.295 1.916 0.422 -0.281 RESID 94 (G): -1.479 ----- 6.172 ----- ----- -0.009 RESID 95 (P): ----- -0.551 ----- 0.205 -0.104 ----- RESID 96 (G): -1.213 ----- -0.930 -0.213 ----- 0.952 RESID 97 (I): -0.489 0.225 -0.614 -1.393 2.326 -1.172 RESID 98 (L): -2.113 0.551 0.591 -0.453 1.859 0.082 RESID 99 (S): -1.080 0.744 3.210 -0.987 0.412 -0.129 RESID 100 (M): 1.610 0.615 4.666 -0.940 ----- 0.500 RESID 101 (A): -1.057 -0.345 1.104 -0.125 -1.221 -0.517 RESID 102 (N): -0.132 -0.333 1.042 1.477 0.758 -0.106 RESID 103 (A): 2.550 0.298 1.579 -1.211 -0.681 0.362 RESID 104 (G): 2.370 ----- ----- -1.323 ----- 0.648 RESID 105 (P): ----- -0.154 0.228 0.594 0.158 ----- RESID 106 (N): 1.396 -0.487 1.407 -0.591 -0.976 -0.117 RESID 107 (T): -1.366 0.122 1.926 -1.608 -1.040 2.541 RESID 108 (N): 0.790 -0.427 -0.373 2.496 -0.425 -0.400 RESID 109 (G): 0.059 ----- -1.638 0.830 ----- 1.080 RESID 110 (S): -1.807 -0.234 2.650 0.304 1.781 1.284 RESID 111 (Q): 5.502 0.074 4.010 0.696 2.817 -0.209 RESID 112 (F): 3.556 0.651 -0.473 -0.596 0.882 0.064 RESID 113 (F): 0.780 0.392 2.015 -0.862 0.357 0.929 RESID 114 (I): -2.560 0.039 2.350 0.446 1.205 0.573 RESID 115 (C): -3.252 0.002 1.272 3.171 2.969 0.705 RESID 116 (T): -1.345 0.017 4.174 -2.422 -2.408 0.716 RESID 117 (A): -1.395 -0.274 0.570 0.226 1.611 0.235 RESID 118 (K): 0.045 -0.545 0.807 1.924 2.339 0.126 RESID 119 (T): 4.349 -0.210 2.667 -4.212 0.740 -0.693 RESID 120 (E): -1.249 0.074 0.030 0.344 0.092 1.089 RESID 121 (W): 0.756 0.084 0.862 2.458 -1.767 -0.881 RESID 122 (L): 0.194 0.215 -3.351 -0.403 -1.711 0.156 RESID 123 (D): 2.573 0.427 2.205 0.425 -1.678 0.273 RESID 124 (G): 0.865 ----- -1.812 -0.409 ----- 0.740 RESID 125 (K): -5.849 -0.299 -0.010 0.920 2.128 0.294 RESID 126 (H): 2.056 -0.045 -0.922 -1.502 1.460 -1.131 RESID 127 (V): 3.340 0.278 0.505 1.087 1.037 -0.211 RESID 128 (V): 6.446 0.402 0.560 -1.358 -0.029 1.686 RESID 129 (F): -0.194 0.344 -0.480 -0.832 1.151 0.159 RESID 130 (G): 3.897 ----- -0.382 2.207 ----- -0.201 RESID 131 (K): -4.525 0.444 1.714 -0.846 -0.810 0.332 RESID 132 (V): -3.002 -0.100 0.235 1.535 0.312 0.622 RESID 133 (K): 3.204 0.139 -0.557 0.019 0.886 0.651 RESID 134 (E): 0.556 0.122 0.693 -0.587 0.692 0.015 RESID 135 (G): -0.090 ----- 3.062 0.412 ----- 0.299 RESID 136 (M): 2.691 0.421 1.856 0.464 -2.118 0.599 RESID 137 (N): -2.535 -0.056 0.947 -0.679 -2.176 0.188 RESID 138 (I): 4.916 -0.144 0.539 -1.458 -2.575 0.180 RESID 139 (V): 0.470 0.191 0.641 -0.777 -0.041 -0.305 RESID 140 (E): -2.059 0.104 1.606 0.021 0.793 0.221 RESID 141 (A): -0.747 0.130 1.493 -0.158 -0.201 -0.193 RESID 142 (M): 0.900 -0.489 0.340 0.883 1.621 -0.013 RESID 143 (E): -3.544 -0.272 0.486 0.195 0.986 -0.187 RESID 144 (R): -2.161 -0.121 1.173 0.288 -0.568 -0.308 RESID 145 (F): -1.979 0.297 1.784 -0.523 0.303 0.226 RESID 146 (G): -2.373 ----- -0.410 0.085 ----- -0.056 RESID 147 (S): -2.656 -0.016 1.856 1.043 -0.936 0.119 RESID 148 (R): -0.440 0.123 0.896 1.058 -0.325 0.201 RESID 149 (N): -2.057 0.236 1.579 -1.062 0.782 -0.332 RESID 150 (G): 2.662 ----- 0.710 0.550 ----- 0.172 RESID 151 (K): -3.447 0.219 3.934 0.504 -0.689 -0.295 RESID 152 (T): -2.092 1.017 1.590 -1.490 2.169 0.650 RESID 153 (S): -3.082 0.264 0.915 -2.512 0.430 0.676 RESID 154 (K): 0.272 -0.001 0.498 0.969 3.837 0.166 RESID 155 (K): -2.966 -0.004 1.488 0.990 1.066 0.264 RESID 156 (I): 6.636 0.104 1.818 -1.120 -0.854 1.785 RESID 157 (T): -0.421 -0.121 0.187 0.437 0.433 0.562 RESID 158 (I): -1.304 -0.099 -1.102 -0.839 0.214 0.222 RESID 159 (A): 2.454 0.168 2.768 -0.581 -0.581 0.147 RESID 160 (D): -1.657 0.045 -0.160 -0.895 -0.027 0.528 RESID 161 (C): -3.159 -1.201 -1.286 0.116 -0.839 0.213 RESID 162 (G): -4.175 ----- -2.044 0.439 ----- -1.665 RESID 163 (Q): 1.922 0.888 1.706 -1.215 1.597 1.011 RESID 164 (L): -0.358 0.273 1.108 0.440 2.632 0.282 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 157 Average Difference: 0.606 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 183 Average Difference: -0.119 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.834 ppm Count: 155 Average Difference: -0.991 +/- 1.548 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 162 Average Difference: 0.119 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 138 Average Difference: -0.350 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 157 Average Difference: -0.270 +/- 0.719 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.195 -9.934 RESID 2 (V): HA 4.126 4.126 4.095 0.031 RESID 2 (V): C 176.404 176.404 174.840 1.564 RESID 2 (V): CA 61.417 61.417 62.390 -0.973 RESID 2 (V): CB 33.763 33.763 32.437 1.326 RESID 2 (V): H 8.447 8.447 8.549 -0.102 RESID 3 (N): N 126.056 126.056 119.764 6.292 RESID 3 (N): HA 5.205 5.205 4.820 0.385 RESID 3 (N): CA 50.987 50.987 52.605 -1.619 RESID 3 (N): CB 38.031 38.031 38.278 -0.247 RESID 3 (N): H 8.666 8.666 8.011 0.655 RESID 4 (P): HA 4.818 4.818 4.385 0.433 RESID 4 (P): C 176.242 176.242 176.298 -0.056 RESID 4 (P): CA 62.832 62.832 62.793 0.039 RESID 4 (P): CB 33.162 33.162 32.619 0.543 RESID 5 (T): N 115.265 115.265 120.818 -5.553 RESID 5 (T): HA 5.759 5.759 5.074 0.685 RESID 5 (T): C 176.483 176.483 174.125 2.358 RESID 5 (T): CA 60.867 60.867 62.427 -1.560 RESID 5 (T): CB 71.050 71.050 69.427 1.623 RESID 5 (T): H 8.787 8.787 7.964 0.823 RESID 6 (V): N 120.640 120.640 124.176 -3.536 RESID 6 (V): HA 5.379 5.379 4.397 0.982 RESID 6 (V): C 174.710 174.710 173.665 1.045 RESID 6 (V): CA 58.881 58.881 60.999 -2.118 RESID 6 (V): CB 36.180 36.180 32.522 3.658 RESID 6 (V): H 8.805 8.805 8.603 0.202 RESID 7 (F): N 119.359 119.359 127.872 -8.513 RESID 7 (F): HA 5.948 5.948 5.199 0.749 RESID 7 (F): C 173.634 173.634 173.606 0.028 RESID 7 (F): CA 55.925 55.925 56.145 -0.220 RESID 7 (F): CB 43.166 43.166 42.026 1.140 RESID 7 (F): H 8.995 8.995 8.312 0.683 RESID 8 (F): N 117.097 117.097 123.848 -6.751 RESID 8 (F): HA 5.367 5.367 5.278 0.089 RESID 8 (F): C 176.000 176.000 174.004 1.996 RESID 8 (F): CA 53.460 53.460 55.768 -2.308 RESID 8 (F): CB 42.791 42.791 43.584 -0.793 RESID 8 (F): H 9.571 9.571 8.581 0.990 RESID 9 (D): N 124.287 124.287 122.194 2.093 RESID 9 (D): HA 5.585 5.585 5.112 0.473 RESID 9 (D): C 176.286 176.286 174.969 1.317 RESID 9 (D): CA 54.831 54.831 53.814 1.017 RESID 9 (D): CB 41.366 41.366 42.842 -1.476 RESID 9 (D): H 9.301 9.301 8.724 0.577 RESID 10 (I): N 124.286 124.286 124.211 0.075 RESID 10 (I): HA 5.213 5.213 4.212 1.001 RESID 10 (I): C 177.031 177.031 174.727 2.304 RESID 10 (I): CA 58.233 58.233 59.444 -1.211 RESID 10 (I): CB 37.769 37.769 36.524 1.245 RESID 10 (I): H 9.059 9.059 8.300 0.759 RESID 11 (A): N 132.503 132.503 132.070 0.433 RESID 11 (A): HA 5.216 5.216 4.833 0.383 RESID 11 (A): C 175.928 175.928 175.612 0.316 RESID 11 (A): CA 50.948 50.948 50.335 0.613 RESID 11 (A): CB 22.804 22.804 20.856 1.948 RESID 11 (A): H 9.642 9.642 9.005 0.637 RESID 12 (V): N 118.551 118.551 125.517 -6.966 RESID 12 (V): HA 4.578 4.578 4.111 0.467 RESID 12 (V): C 177.347 177.347 176.261 1.086 RESID 12 (V): CA 60.457 60.457 62.027 -1.570 RESID 12 (V): CB 33.301 33.301 32.401 0.900 RESID 12 (V): H 8.984 8.984 8.064 0.920 RESID 13 (D): N 131.009 131.009 128.579 2.430 RESID 13 (D): HA 4.359 4.359 4.178 0.181 RESID 13 (D): C 176.795 176.795 176.641 0.154 RESID 13 (D): CA 55.880 55.880 55.439 0.441 RESID 13 (D): CB 39.999 39.999 39.666 0.333 RESID 13 (D): H 9.868 9.868 8.860 1.008 RESID 14 (G): N 101.848 101.848 104.259 -2.411 RESID 14 (G): C 174.700 174.700 174.307 0.393 RESID 14 (G): CA 45.303 45.303 45.401 -0.098 RESID 14 (G): H 8.578 8.578 7.904 0.674 RESID 15 (E): N 123.331 123.331 121.502 1.829 RESID 15 (E): HA 4.891 4.891 4.721 0.170 RESID 15 (E): CA 52.932 52.932 52.854 0.078 RESID 15 (E): CB 30.468 30.468 29.768 0.700 RESID 15 (E): H 8.086 8.086 7.599 0.487 RESID 16 (P): HA 4.240 4.240 4.397 -0.157 RESID 16 (P): C 177.072 177.072 176.365 0.707 RESID 16 (P): CA 64.838 64.838 63.619 1.219 RESID 16 (P): CB 32.368 32.368 31.515 0.853 RESID 17 (L): N 126.051 126.051 127.077 -1.026 RESID 17 (L): HA 4.739 4.739 4.225 0.514 RESID 17 (L): C 176.975 176.975 176.767 0.208 RESID 17 (L): CA 55.511 55.511 55.650 -0.139 RESID 17 (L): CB 44.257 44.257 42.984 1.273 RESID 17 (L): H 9.237 9.237 8.593 0.644 RESID 18 (G): N 102.496 102.496 105.584 -3.088 RESID 18 (G): C 170.997 170.997 171.553 -0.556 RESID 18 (G): CA 44.713 44.713 44.823 -0.110 RESID 18 (G): H 7.303 7.303 7.459 -0.156 RESID 19 (R): N 121.330 121.330 120.078 1.252 RESID 19 (R): HA 5.665 5.665 4.733 0.932 RESID 19 (R): C 176.011 176.011 175.241 0.770 RESID 19 (R): CA 55.106 55.106 55.318 -0.212 RESID 19 (R): CB 33.587 33.587 32.117 1.470 RESID 19 (R): H 8.348 8.348 8.387 -0.039 RESID 20 (V): N 126.859 126.859 125.242 1.617 RESID 20 (V): HA 4.650 4.650 4.460 0.190 RESID 20 (V): C 174.836 174.836 174.368 0.468 RESID 20 (V): CA 59.966 59.966 60.271 -0.305 RESID 20 (V): CB 35.034 35.034 34.774 0.260 RESID 20 (V): H 9.400 9.400 8.327 1.073 RESID 21 (S): N 120.319 120.319 120.467 -0.148 RESID 21 (S): HA 5.565 5.565 5.451 0.114 RESID 21 (S): C 174.694 174.694 173.433 1.261 RESID 21 (S): CA 55.462 55.462 56.741 -1.279 RESID 21 (S): CB 66.546 66.546 65.764 0.782 RESID 21 (S): H 8.791 8.791 8.397 0.394 RESID 22 (F): N 119.239 119.239 122.559 -3.320 RESID 22 (F): HA 5.279 5.279 4.892 0.387 RESID 22 (F): C 176.190 176.190 174.879 1.311 RESID 22 (F): CA 55.882 55.882 56.661 -0.779 RESID 22 (F): CB 42.673 42.673 41.813 0.860 RESID 22 (F): H 9.553 9.553 9.264 0.289 RESID 23 (E): N 123.308 123.308 121.781 1.527 RESID 23 (E): HA 4.797 4.797 4.615 0.182 RESID 23 (E): C 175.673 175.673 175.490 0.183 RESID 23 (E): CA 55.119 55.119 54.555 0.564 RESID 23 (E): CB 32.058 32.058 30.492 1.566 RESID 23 (E): H 8.791 8.791 8.904 -0.113 RESID 24 (L): N 122.539 122.539 127.218 -4.679 RESID 24 (L): HA 4.749 4.749 4.738 0.011 RESID 24 (L): C 178.229 178.229 177.208 1.021 RESID 24 (L): CA 51.899 51.899 54.206 -2.307 RESID 24 (L): CB 43.248 43.248 42.423 0.825 RESID 24 (L): H 8.198 8.198 8.477 -0.279 RESID 25 (F): N 124.715 124.715 123.708 1.007 RESID 25 (F): HA 5.171 5.171 4.824 0.347 RESID 25 (F): C 177.485 177.485 175.737 1.748 RESID 25 (F): CA 54.699 54.699 57.373 -2.674 RESID 25 (F): CB 36.100 36.100 36.691 -0.591 RESID 25 (F): H 8.864 8.864 9.166 -0.302 RESID 26 (A): N 128.663 128.663 124.991 3.672 RESID 26 (A): HA 3.838 3.838 4.357 -0.519 RESID 26 (A): C 177.291 177.291 178.570 -1.279 RESID 26 (A): CA 54.316 54.316 54.839 -0.523 RESID 26 (A): CB 19.002 19.002 18.897 0.105 RESID 26 (A): H 8.480 8.480 7.751 0.729 RESID 27 (D): N 114.191 114.191 116.137 -1.946 RESID 27 (D): HA 4.197 4.197 4.441 -0.244 RESID 27 (D): C 177.976 177.976 177.178 0.798 RESID 27 (D): CA 55.410 55.410 56.313 -0.903 RESID 27 (D): CB 38.821 38.821 40.224 -1.403 RESID 27 (D): H 9.145 9.145 8.727 0.418 RESID 28 (K): N 118.107 118.107 118.228 -0.121 RESID 28 (K): HA 4.599 4.599 4.436 0.163 RESID 28 (K): C 177.840 177.840 177.159 0.681 RESID 28 (K): CA 56.262 56.262 57.490 -1.228 RESID 28 (K): CB 36.006 36.006 35.076 0.930 RESID 28 (K): H 7.569 7.569 7.663 -0.094 RESID 29 (V): N 114.551 114.551 114.930 -0.379 RESID 29 (V): HA 4.487 4.487 4.706 -0.219 RESID 29 (V): CA 58.309 58.309 58.676 -0.367 RESID 29 (V): CB 32.078 32.078 31.827 0.251 RESID 29 (V): H 8.364 8.364 8.112 0.252 RESID 30 (P): HA 4.450 4.450 4.332 0.118 RESID 30 (P): C 181.892 181.892 178.507 3.385 RESID 30 (P): CA 66.227 66.227 66.061 0.166 RESID 30 (P): CB 31.547 31.547 32.062 -0.515 RESID 31 (K): N 123.785 123.785 117.452 6.333 RESID 31 (K): HA 4.105 4.105 4.147 -0.042 RESID 31 (K): C 182.749 182.749 178.924 3.825 RESID 31 (K): CA 61.057 61.057 59.560 1.497 RESID 31 (K): CB 32.468 32.468 32.373 0.095 RESID 31 (K): H 10.684 10.684 8.030 2.654 RESID 32 (T): N 124.002 124.002 115.866 8.136 RESID 32 (T): HA 4.034 4.034 4.128 -0.094 RESID 32 (T): C 178.673 178.673 176.145 2.528 RESID 32 (T): CA 67.526 67.526 66.959 0.567 RESID 32 (T): CB 68.705 68.705 68.601 0.104 RESID 32 (T): H 10.320 10.320 8.191 2.129 RESID 33 (A): N 125.616 125.616 123.187 2.429 RESID 33 (A): HA 4.092 4.092 4.262 -0.170 RESID 33 (A): C 179.174 179.174 178.902 0.272 RESID 33 (A): CA 55.972 55.972 54.715 1.257 RESID 33 (A): CB 18.414 18.414 18.323 0.091 RESID 33 (A): H 9.311 9.311 7.859 1.452 RESID 34 (E): N 117.376 117.376 119.677 -2.301 RESID 34 (E): HA 4.556 4.556 3.923 0.633 RESID 34 (E): C 178.418 178.418 178.492 -0.074 RESID 34 (E): CA 58.238 58.238 59.518 -1.280 RESID 34 (E): CB 28.181 28.181 29.596 -1.415 RESID 34 (E): H 8.069 8.069 7.952 0.117 RESID 35 (N): N 115.722 115.722 118.240 -2.518 RESID 35 (N): HA 4.108 4.108 4.185 -0.077 RESID 35 (N): C 175.568 175.568 177.127 -1.559 RESID 35 (N): CA 56.768 56.768 55.918 0.850 RESID 35 (N): CB 39.644 39.644 38.046 1.598 RESID 35 (N): H 7.193 7.193 7.916 -0.723 RESID 36 (F): N 117.929 117.929 120.175 -2.246 RESID 36 (F): HA 4.158 4.158 4.033 0.125 RESID 36 (F): C 179.707 179.707 177.364 2.343 RESID 36 (F): CA 61.589 61.589 60.855 0.734 RESID 36 (F): CB 39.948 39.948 39.088 0.860 RESID 36 (F): H 7.065 7.065 7.259 -0.194 RESID 37 (R): N 121.048 121.048 120.927 0.121 RESID 37 (R): HA 3.685 3.685 3.884 -0.199 RESID 37 (R): C 179.000 179.000 177.919 1.081 RESID 37 (R): CA 60.515 60.515 59.736 0.779 RESID 37 (R): CB 29.880 29.880 30.238 -0.358 RESID 37 (R): H 8.975 8.975 8.226 0.749 RESID 38 (A): N 119.232 119.232 120.954 -1.722 RESID 38 (A): HA 4.126 4.126 4.473 -0.347 RESID 38 (A): C 183.365 183.365 179.896 3.469 RESID 38 (A): CA 54.477 54.477 54.180 0.297 RESID 38 (A): CB 18.405 18.405 18.639 -0.234 RESID 38 (A): H 8.741 8.741 7.678 1.063 RESID 39 (L): N 120.723 120.723 119.003 1.720 RESID 39 (L): HA 3.800 3.800 4.186 -0.386 RESID 39 (L): C 180.481 180.481 178.601 1.880 RESID 39 (L): CA 57.268 57.268 57.683 -0.415 RESID 39 (L): CB 41.218 41.218 41.585 -0.367 RESID 39 (L): H 8.212 8.212 7.820 0.392 RESID 40 (S): N 119.210 119.210 115.216 3.994 RESID 40 (S): HA 4.341 4.341 4.156 0.185 RESID 40 (S): C 175.380 175.380 176.621 -1.241 RESID 40 (S): CA 62.924 62.924 61.909 1.015 RESID 40 (S): CB 62.992 62.992 63.051 -0.059 RESID 40 (S): H 7.938 7.938 8.200 -0.262 RESID 41 (T): N 108.556 108.556 113.168 -4.612 RESID 41 (T): HA 4.508 4.508 4.175 0.333 RESID 41 (T): C 179.088 179.088 176.165 2.923 RESID 41 (T): CA 62.492 62.492 63.986 -1.494 RESID 41 (T): CB 69.663 69.663 68.985 0.678 RESID 41 (T): H 8.017 8.017 7.844 0.173 RESID 42 (G): N 108.433 108.433 110.232 -1.799 RESID 42 (G): C 178.676 178.676 175.879 2.797 RESID 42 (G): CA 45.840 45.840 45.875 -0.035 RESID 42 (G): H 7.621 7.621 7.705 -0.084 RESID 43 (E): N 118.777 118.777 119.907 -1.130 RESID 43 (E): HA 4.171 4.171 4.070 0.101 RESID 43 (E): C 177.458 177.458 177.536 -0.078 RESID 43 (E): CA 58.580 58.580 57.888 0.692 RESID 43 (E): H 8.049 8.049 7.926 0.123 RESID 44 (K): N 118.526 118.526 116.743 1.783 RESID 44 (K): HA 4.342 4.342 4.149 0.193 RESID 44 (K): C 177.590 177.590 176.219 1.371 RESID 44 (K): CA 54.405 54.405 54.850 -0.445 RESID 44 (K): CB 30.488 30.488 31.445 -0.957 RESID 44 (K): H 9.123 9.123 7.507 1.616 RESID 45 (G): N 105.553 105.553 108.161 -2.608 RESID 45 (G): C 173.518 173.518 174.276 -0.758 RESID 45 (G): CA 44.612 44.612 45.804 -1.192 RESID 45 (G): H 7.970 7.970 7.739 0.231 RESID 46 (F): N 113.753 113.753 118.484 -4.731 RESID 46 (F): HA 4.678 4.678 4.541 0.137 RESID 46 (F): C 173.684 173.684 176.265 -2.581 RESID 46 (F): CA 54.077 54.077 56.695 -2.618 RESID 46 (F): CB 39.658 39.658 39.838 -0.180 RESID 46 (F): H 6.469 6.469 7.701 -1.232 RESID 47 (G): N 104.722 104.722 108.434 -3.712 RESID 47 (G): C 172.446 172.446 175.026 -2.580 RESID 47 (G): CA 45.601 45.601 45.513 0.088 RESID 47 (G): H 7.756 7.756 8.235 -0.479 RESID 48 (Y): N 113.796 113.796 120.975 -7.179 RESID 48 (Y): HA 4.270 4.270 4.299 -0.029 RESID 48 (Y): C 178.924 178.924 176.079 2.845 RESID 48 (Y): CA 57.365 57.365 58.956 -1.591 RESID 48 (Y): CB 38.832 38.832 37.496 1.335 RESID 48 (Y): H 6.948 6.948 8.169 -1.221 RESID 49 (K): N 124.858 124.858 124.779 0.079 RESID 49 (K): HA 3.655 3.655 4.503 -0.848 RESID 49 (K): C 178.388 178.388 176.869 1.519 RESID 49 (K): CA 61.018 61.018 54.826 6.192 RESID 49 (K): CB 31.484 31.484 34.410 -2.926 RESID 49 (K): H 8.493 8.493 7.901 0.592 RESID 50 (G): N 117.833 117.833 115.568 2.265 RESID 50 (G): C 175.259 175.259 174.634 0.625 RESID 50 (G): CA 45.495 45.495 45.740 -0.245 RESID 50 (G): H 9.509 9.509 8.654 0.855 RESID 51 (S): N 116.413 116.413 114.273 2.140 RESID 51 (S): HA 4.516 4.516 4.379 0.137 RESID 51 (S): C 172.808 172.808 174.845 -2.037 RESID 51 (S): CA 59.043 59.043 58.557 0.486 RESID 51 (S): CB 63.781 63.781 63.885 -0.104 RESID 51 (S): H 8.436 8.436 7.919 0.517 RESID 52 (C): N 115.156 115.156 127.326 -12.170 RESID 52 (C): HA 5.932 5.932 4.791 1.141 RESID 52 (C): C 177.437 177.437 174.394 3.043 RESID 52 (C): CA 55.998 55.998 58.484 -2.486 RESID 52 (C): CB 31.953 31.953 28.767 3.186 RESID 52 (C): H 9.875 9.875 8.639 1.236 RESID 53 (F): N 123.068 123.068 126.708 -3.640 RESID 53 (F): HA 4.899 4.899 4.705 0.194 RESID 53 (F): C 175.886 175.886 176.102 -0.216 RESID 53 (F): CA 58.389 58.389 58.287 0.102 RESID 53 (F): CB 39.535 39.535 38.578 0.957 RESID 53 (F): H 8.732 8.732 9.134 -0.402 RESID 54 (H): N 120.227 120.227 121.389 -1.162 RESID 54 (H): HA 4.763 4.763 4.763 0.000 RESID 54 (H): C 176.409 176.409 174.465 1.944 RESID 54 (H): CA 57.323 57.323 56.191 1.132 RESID 54 (H): CB 31.542 31.542 31.487 0.055 RESID 54 (H): H 7.696 7.696 8.136 -0.440 RESID 55 (R): N 123.202 123.202 120.341 2.861 RESID 55 (R): HA 5.118 5.118 5.292 -0.174 RESID 55 (R): C 174.511 174.511 173.706 0.805 RESID 55 (R): CA 54.913 54.913 54.665 0.248 RESID 55 (R): CB 33.805 33.805 31.783 2.022 RESID 55 (R): H 7.089 7.089 7.094 -0.005 RESID 56 (I): N 126.621 126.621 126.782 -0.161 RESID 56 (I): HA 4.659 4.659 4.539 0.120 RESID 56 (I): C 174.633 174.633 174.036 0.597 RESID 56 (I): CA 61.585 61.585 60.568 1.017 RESID 56 (I): CB 41.452 41.452 41.288 0.163 RESID 56 (I): H 9.201 9.201 8.033 1.168 RESID 57 (I): N 127.965 127.965 126.548 1.417 RESID 57 (I): HA 5.248 5.248 5.186 0.062 RESID 57 (I): CA 57.685 57.685 57.683 0.002 RESID 57 (I): CB 40.236 40.236 40.859 -0.623 RESID 57 (I): H 8.753 8.753 9.050 -0.297 RESID 58 (P): HA 4.382 4.382 4.301 0.081 RESID 58 (P): C 178.669 178.669 177.557 1.112 RESID 58 (P): CA 63.086 63.086 64.198 -1.111 RESID 58 (P): CB 31.996 31.996 31.820 0.176 RESID 59 (G): N 114.176 114.176 110.611 3.565 RESID 59 (G): C 173.281 173.281 173.787 -0.506 RESID 59 (G): CA 45.259 45.259 46.246 -0.987 RESID 59 (G): H 9.752 9.752 8.594 1.158 RESID 60 (F): N 119.241 119.241 117.924 1.317 RESID 60 (F): HA 5.153 5.153 5.023 0.130 RESID 60 (F): C 174.401 174.401 173.157 1.244 RESID 60 (F): CA 56.867 56.867 57.699 -0.832 RESID 60 (F): CB 39.954 39.954 41.892 -1.938 RESID 60 (F): H 8.196 8.196 7.560 0.636 RESID 61 (M): N 111.262 111.262 117.808 -6.546 RESID 61 (M): HA 5.369 5.369 5.007 0.362 RESID 61 (M): C 175.163 175.163 173.156 2.007 RESID 61 (M): CA 55.062 55.062 54.751 0.311 RESID 61 (M): CB 35.010 35.010 35.970 -0.960 RESID 61 (M): H 8.128 8.128 8.511 -0.383 RESID 62 (C): N 114.848 114.848 122.267 -7.419 RESID 62 (C): HA 4.941 4.941 4.996 -0.055 RESID 62 (C): C 174.075 174.075 173.622 0.453 RESID 62 (C): CA 57.485 57.485 56.540 0.945 RESID 62 (C): CB 30.392 30.392 29.183 1.209 RESID 62 (C): H 8.501 8.501 8.993 -0.492 RESID 63 (Q): N 126.854 126.854 126.721 0.133 RESID 63 (Q): HA 5.410 5.410 4.876 0.534 RESID 63 (Q): C 175.024 175.024 174.822 0.202 RESID 63 (Q): CA 54.691 54.691 54.326 0.365 RESID 63 (Q): CB 30.529 30.529 31.229 -0.700 RESID 63 (Q): H 9.671 9.671 8.865 0.806 RESID 64 (G): N 110.745 110.745 111.089 -0.344 RESID 64 (G): C 174.113 174.113 172.690 1.423 RESID 64 (G): CA 44.788 44.788 42.703 2.085 RESID 64 (G): H 7.401 7.401 7.764 -0.363 RESID 65 (G): N 105.815 105.815 105.765 0.050 RESID 65 (G): C 176.175 176.175 173.721 2.454 RESID 65 (G): CA 46.659 46.659 45.220 1.439 RESID 65 (G): H 9.265 9.265 7.401 1.864 RESID 66 (D): N 123.911 123.911 121.043 2.868 RESID 66 (D): HA 4.337 4.337 4.419 -0.082 RESID 66 (D): C 177.105 177.105 176.748 0.357 RESID 66 (D): CA 51.592 51.592 55.033 -3.441 RESID 66 (D): CB 38.926 38.926 42.230 -3.304 RESID 66 (D): H 9.950 9.950 8.045 1.905 RESID 67 (F): N 116.285 116.285 119.639 -3.354 RESID 67 (F): HA 4.655 4.655 4.350 0.305 RESID 67 (F): C 175.240 175.240 175.774 -0.534 RESID 67 (F): CA 55.683 55.683 61.174 -5.491 RESID 67 (F): CB 39.480 39.480 39.252 0.228 RESID 67 (F): H 6.660 6.660 8.258 -1.598 RESID 68 (T): N 109.280 109.280 117.385 -8.105 RESID 68 (T): HA 4.692 4.692 4.049 0.643 RESID 68 (T): C 176.514 176.514 173.724 2.790 RESID 68 (T): CA 61.962 61.962 64.457 -2.495 RESID 68 (T): CB 68.922 68.922 68.748 0.174 RESID 68 (T): H 7.400 7.400 8.283 -0.883 RESID 69 (R): N 122.125 122.125 120.986 1.139 RESID 69 (R): HA 4.421 4.421 3.719 0.702 RESID 69 (R): CA 55.265 55.265 56.922 -1.657 RESID 69 (R): CB 31.727 31.727 27.654 4.073 RESID 69 (R): H 8.719 8.719 8.668 0.051 RESID 70 (H): N 111.574 111.574 118.372 -6.798 RESID 70 (H): HA 4.451 4.451 4.746 -0.295 RESID 70 (H): C 175.306 175.306 174.683 0.623 RESID 70 (H): CA 57.193 57.193 54.934 2.259 RESID 70 (H): CB 28.587 28.587 27.634 0.953 RESID 70 (H): H 6.865 6.865 8.098 -1.233 RESID 71 (N): N 112.710 112.710 119.876 -7.166 RESID 71 (N): HA 4.673 4.673 4.783 -0.110 RESID 71 (N): C 176.752 176.752 175.332 1.420 RESID 71 (N): CA 52.366 52.366 52.590 -0.223 RESID 71 (N): CB 39.036 39.036 39.071 -0.035 RESID 71 (N): H 7.594 7.594 7.916 -0.322 RESID 72 (G): N 110.452 110.452 107.918 2.534 RESID 72 (G): C 176.669 176.669 175.130 1.539 RESID 72 (G): CA 44.887 44.887 45.741 -0.854 RESID 72 (G): H 9.642 9.642 8.237 1.405 RESID 73 (T): N 112.024 112.024 118.437 -6.413 RESID 73 (T): HA 4.541 4.541 4.223 0.318 RESID 73 (T): C 176.905 176.905 175.236 1.669 RESID 73 (T): CA 62.235 62.235 65.167 -2.932 RESID 73 (T): CB 70.677 70.677 69.606 1.071 RESID 73 (T): H 7.967 7.967 7.682 0.285 RESID 74 (G): N 113.872 113.872 109.817 4.055 RESID 74 (G): C 176.149 176.149 174.084 2.065 RESID 74 (G): CA 45.126 45.126 46.125 -0.999 RESID 74 (G): H 8.711 8.711 8.246 0.465 RESID 75 (G): N 109.032 109.032 104.981 4.051 RESID 75 (G): C 173.012 173.012 173.925 -0.913 RESID 75 (G): CA 43.371 43.371 44.700 -1.329 RESID 75 (G): H 8.117 8.117 7.758 0.359 RESID 76 (K): N 115.705 115.705 120.236 -4.531 RESID 76 (K): HA 4.623 4.623 4.819 -0.196 RESID 76 (K): C 173.512 173.512 176.529 -3.017 RESID 76 (K): CA 55.975 55.975 55.865 0.109 RESID 76 (K): CB 34.648 34.648 33.083 1.565 RESID 76 (K): H 7.034 7.034 7.769 -0.735 RESID 77 (S): N 114.354 114.354 115.392 -1.038 RESID 77 (S): HA 5.240 5.240 4.802 0.438 RESID 77 (S): C 176.746 176.746 176.240 0.506 RESID 77 (S): CA 57.077 57.077 57.084 -0.007 RESID 77 (S): CB 69.863 69.863 65.405 4.458 RESID 77 (S): H 7.793 7.793 8.183 -0.390 RESID 78 (I): N 111.394 111.394 115.924 -4.530 RESID 78 (I): HA 4.208 4.208 4.102 0.106 RESID 78 (I): C 176.973 176.973 175.486 1.487 RESID 78 (I): CA 63.675 63.675 63.485 0.190 RESID 78 (I): CB 37.434 37.434 37.773 -0.339 RESID 78 (I): H 8.584 8.584 8.481 0.103 RESID 79 (Y): N 120.757 120.757 117.779 2.978 RESID 79 (Y): HA 4.718 4.718 4.502 0.216 RESID 79 (Y): C 176.316 176.316 176.067 0.249 RESID 79 (Y): CA 56.216 56.216 58.409 -2.193 RESID 79 (Y): CB 38.891 38.891 39.173 -0.282 RESID 79 (Y): H 8.058 8.058 7.550 0.508 RESID 80 (G): N 106.521 106.521 106.481 0.040 RESID 80 (G): CA 46.021 46.021 45.271 0.750 RESID 80 (G): H 7.152 7.152 7.285 -0.133 RESID 81 (E): N 122.638 122.638 121.355 1.283 RESID 81 (E): HA 4.008 4.008 4.048 -0.040 RESID 81 (E): C 176.729 176.729 175.832 0.897 RESID 81 (E): CA 60.602 60.602 59.243 1.359 RESID 81 (E): CB 29.927 29.927 29.686 0.241 RESID 81 (E): H 8.884 8.884 8.632 0.252 RESID 82 (K): N 112.369 112.369 112.105 0.264 RESID 82 (K): HA 5.577 5.577 4.592 0.985 RESID 82 (K): C 176.495 176.495 174.644 1.851 RESID 82 (K): CA 53.906 53.906 55.484 -1.578 RESID 82 (K): CB 36.614 36.614 35.199 1.415 RESID 82 (K): H 7.845 7.845 7.482 0.363 RESID 83 (F): N 116.638 116.638 114.086 2.552 RESID 83 (F): HA 5.000 5.000 5.085 -0.084 RESID 83 (F): C 174.501 174.501 172.902 1.599 RESID 83 (F): CA 56.032 56.032 56.441 -0.409 RESID 83 (F): CB 41.258 41.258 41.787 -0.529 RESID 83 (F): H 9.184 9.184 8.973 0.211 RESID 84 (E): N 119.642 119.642 118.521 1.121 RESID 84 (E): HA 3.862 3.862 4.302 -0.440 RESID 84 (E): C 177.248 177.248 175.183 2.065 RESID 84 (E): CA 56.452 56.452 54.855 1.597 RESID 84 (E): CB 29.329 29.329 30.983 -1.654 RESID 84 (E): H 9.294 9.294 8.369 0.925 RESID 85 (D): N 118.870 118.870 121.723 -2.853 RESID 85 (D): HA 4.285 4.285 4.565 -0.280 RESID 85 (D): C 177.100 177.100 176.448 0.652 RESID 85 (D): CA 54.486 54.486 54.783 -0.297 RESID 85 (D): CB 40.954 40.954 41.107 -0.153 RESID 85 (D): H 8.609 8.609 8.313 0.296 RESID 86 (E): N 131.636 131.636 126.607 5.029 RESID 86 (E): HA 3.851 3.851 4.088 -0.237 RESID 86 (E): C 177.266 177.266 175.578 1.688 RESID 86 (E): CA 60.354 60.354 58.910 1.444 RESID 86 (E): CB 31.877 31.877 30.649 1.228 RESID 86 (E): H 9.474 9.474 8.909 0.565 RESID 87 (N): N 106.916 106.916 111.933 -5.017 RESID 87 (N): HA 4.187 4.187 4.528 -0.341 RESID 87 (N): C 171.751 171.751 173.405 -1.654 RESID 87 (N): CA 52.828 52.828 52.232 0.596 RESID 87 (N): CB 39.490 39.490 39.098 0.392 RESID 87 (N): H 7.084 7.084 7.586 -0.502 RESID 88 (F): N 113.116 113.116 116.586 -3.470 RESID 88 (F): HA 5.964 5.964 4.844 1.120 RESID 88 (F): C 178.688 178.688 175.986 2.702 RESID 88 (F): CA 55.847 55.847 56.660 -0.813 RESID 88 (F): CB 38.876 38.876 38.105 0.771 RESID 88 (F): H 8.356 8.356 8.564 -0.208 RESID 89 (I): N 119.794 119.794 119.516 0.278 RESID 89 (I): HA 3.726 3.726 3.907 -0.181 RESID 89 (I): C 178.596 178.596 176.409 2.187 RESID 89 (I): CA 64.996 64.996 63.833 1.163 RESID 89 (I): CB 39.000 39.000 38.234 0.766 RESID 89 (I): H 8.314 8.314 7.484 0.830 RESID 90 (L): N 117.361 117.361 119.103 -1.742 RESID 90 (L): HA 4.516 4.516 4.185 0.331 RESID 90 (L): C 177.345 177.345 176.005 1.340 RESID 90 (L): CA 54.196 54.196 54.511 -0.315 RESID 90 (L): CB 42.100 42.100 41.928 0.171 RESID 90 (L): H 7.777 7.777 8.093 -0.316 RESID 91 (K): N 119.096 119.096 120.672 -1.576 RESID 91 (K): HA 4.635 4.635 4.629 0.006 RESID 91 (K): C 177.296 177.296 176.222 1.074 RESID 91 (K): CA 54.689 54.689 54.938 -0.249 RESID 91 (K): CB 34.841 34.841 35.762 -0.921 RESID 91 (K): H 8.086 8.086 8.309 -0.223 RESID 92 (H): N 122.578 122.578 121.975 0.603 RESID 92 (H): HA 4.408 4.408 4.691 -0.283 RESID 92 (H): C 178.794 178.794 175.156 3.638 RESID 92 (H): CA 56.886 56.886 55.732 1.154 RESID 92 (H): CB 26.041 26.041 28.023 -1.982 RESID 92 (H): H 10.736 10.736 9.017 1.719 RESID 93 (T): N 110.479 110.479 112.394 -1.915 RESID 93 (T): HA 4.056 4.056 4.255 -0.199 RESID 93 (T): C 176.456 176.456 174.635 1.821 RESID 93 (T): CA 63.324 63.324 63.744 -0.420 RESID 93 (T): CB 69.416 69.416 69.513 -0.097 RESID 93 (T): H 7.315 7.315 7.652 -0.337 RESID 94 (G): N 107.272 107.272 108.112 -0.840 RESID 94 (G): C 178.117 178.117 171.859 6.258 RESID 94 (G): H 7.530 7.530 7.878 -0.348 RESID 95 (P): HA 3.856 3.856 4.382 -0.526 RESID 95 (P): CA 62.687 62.687 62.503 0.184 RESID 95 (P): CB 32.137 32.137 32.977 -0.840 RESID 96 (G): N 110.210 110.210 109.543 0.667 RESID 96 (G): C 174.025 174.025 175.071 -1.046 RESID 96 (G): CA 45.068 45.068 45.301 -0.233 RESID 96 (G): H 9.305 9.305 8.559 0.746 RESID 97 (I): N 121.517 121.517 122.383 -0.866 RESID 97 (I): HA 4.173 4.173 3.983 0.190 RESID 97 (I): C 174.196 174.196 175.165 -0.969 RESID 97 (I): CA 59.398 59.398 60.605 -1.208 RESID 97 (I): CB 37.922 37.922 35.366 2.556 RESID 97 (I): H 6.826 6.826 7.771 -0.945 RESID 98 (L): N 128.948 128.948 131.460 -2.512 RESID 98 (L): HA 5.010 5.010 4.553 0.457 RESID 98 (L): C 175.316 175.316 174.617 0.699 RESID 98 (L): CA 53.350 53.350 53.601 -0.251 RESID 98 (L): CB 43.813 43.813 41.910 1.903 RESID 98 (L): H 7.907 7.907 7.919 -0.012 RESID 99 (S): N 118.834 118.834 121.084 -2.250 RESID 99 (S): HA 5.346 5.346 4.520 0.826 RESID 99 (S): C 175.732 175.732 172.582 3.150 RESID 99 (S): CA 55.011 55.011 56.206 -1.195 RESID 99 (S): CB 65.370 65.370 65.120 0.251 RESID 99 (S): H 8.307 8.307 8.263 0.044 RESID 100 (M): N 123.079 123.079 127.235 -4.156 RESID 100 (M): HA 5.338 5.338 4.646 0.692 RESID 100 (M): C 178.920 178.920 174.464 4.456 RESID 100 (M): CA 53.853 53.853 55.770 -1.917 RESID 100 (M): H 8.563 8.563 8.984 -0.421 RESID 101 (A): N 126.225 126.225 128.033 -1.808 RESID 101 (A): HA 4.362 4.362 4.855 -0.493 RESID 101 (A): C 176.471 176.471 175.728 0.743 RESID 101 (A): CA 51.743 51.743 52.562 -0.819 RESID 101 (A): CB 19.619 19.619 20.087 -0.468 RESID 101 (A): H 8.114 8.114 8.540 -0.426 RESID 102 (N): N 113.398 113.398 115.638 -2.240 RESID 102 (N): HA 4.647 4.647 4.934 -0.287 RESID 102 (N): C 174.740 174.740 173.832 0.908 RESID 102 (N): CA 54.102 54.102 52.246 1.855 RESID 102 (N): CB 40.597 40.597 40.711 -0.114 RESID 102 (N): H 8.062 8.062 8.258 -0.196 RESID 103 (A): N 123.487 123.487 119.845 3.642 RESID 103 (A): HA 4.868 4.868 4.521 0.347 RESID 103 (A): C 177.823 177.823 176.864 0.959 RESID 103 (A): CA 50.380 50.380 52.309 -1.929 RESID 103 (A): CB 19.295 19.295 20.044 -0.749 RESID 103 (A): H 8.822 8.822 8.403 0.419 RESID 104 (G): N 109.271 109.271 106.021 3.250 RESID 104 (G): CA 43.559 43.559 45.026 -1.467 RESID 104 (G): H 8.181 8.181 7.719 0.462 RESID 105 (P): HA 4.385 4.385 4.651 -0.266 RESID 105 (P): C 177.209 177.209 177.295 -0.086 RESID 105 (P): CA 63.976 63.976 62.943 1.033 RESID 105 (P): CB 32.136 32.136 32.129 0.007 RESID 106 (N): N 119.146 119.146 118.393 0.753 RESID 106 (N): HA 4.052 4.052 4.626 -0.574 RESID 106 (N): C 175.857 175.857 174.484 1.373 RESID 106 (N): CA 54.279 54.279 54.720 -0.441 RESID 106 (N): CB 37.248 37.248 37.685 -0.437 RESID 106 (N): H 8.912 8.912 8.876 0.036 RESID 107 (T): N 110.101 110.101 110.485 -0.384 RESID 107 (T): HA 4.493 4.493 4.311 0.182 RESID 107 (T): C 174.713 174.713 173.146 1.567 RESID 107 (T): CA 60.294 60.294 61.924 -1.630 RESID 107 (T): CB 69.030 69.030 69.631 -0.601 RESID 107 (T): H 10.191 10.191 7.614 2.577 RESID 108 (N): N 120.592 120.592 119.958 0.634 RESID 108 (N): HA 4.210 4.210 4.744 -0.534 RESID 108 (N): C 175.078 175.078 174.899 0.179 RESID 108 (N): CA 55.287 55.287 52.576 2.711 RESID 108 (N): CB 39.036 39.036 39.465 -0.429 RESID 108 (N): H 7.410 7.410 7.297 0.113 RESID 109 (G): N 110.835 110.835 112.805 -1.970 RESID 109 (G): C 172.087 172.087 173.086 -0.999 RESID 109 (G): CA 45.940 45.940 45.298 0.642 RESID 109 (G): H 9.192 9.192 8.270 0.922 RESID 110 (S): N 117.149 117.149 116.345 0.804 RESID 110 (S): HA 4.751 4.751 5.129 -0.378 RESID 110 (S): C 177.075 177.075 174.094 2.981 RESID 110 (S): CA 57.526 57.526 57.185 0.341 RESID 110 (S): CB 66.180 66.180 66.034 0.146 RESID 110 (S): H 8.793 8.793 7.519 1.274 RESID 111 (Q): N 124.594 124.594 118.704 5.890 RESID 111 (Q): HA 4.225 4.225 4.152 0.073 RESID 111 (Q): C 179.174 179.174 174.900 4.274 RESID 111 (Q): CA 58.144 58.144 57.230 0.914 RESID 111 (Q): CB 31.558 31.558 28.436 3.122 RESID 111 (Q): H 8.438 8.438 8.272 0.166 RESID 112 (F): N 118.008 118.008 114.443 3.565 RESID 112 (F): HA 5.806 5.806 5.203 0.603 RESID 112 (F): C 172.840 172.840 173.481 -0.641 RESID 112 (F): CA 55.584 55.584 56.093 -0.509 RESID 112 (F): CB 43.323 43.323 42.810 0.513 RESID 112 (F): H 8.120 8.120 8.031 0.089 RESID 113 (F): N 116.406 116.406 114.406 2.000 RESID 113 (F): HA 5.739 5.739 5.260 0.479 RESID 113 (F): C 175.349 175.349 173.263 2.086 RESID 113 (F): CA 54.684 54.684 56.063 -1.379 RESID 113 (F): CB 42.825 42.825 42.556 0.269 RESID 113 (F): H 9.832 9.832 8.661 1.171 RESID 114 (I): N 118.683 118.683 120.825 -2.142 RESID 114 (I): HA 4.842 4.842 4.783 0.059 RESID 114 (I): C 178.414 178.414 175.934 2.480 RESID 114 (I): CA 60.265 60.265 59.771 0.494 RESID 114 (I): CB 40.466 40.466 39.566 0.900 RESID 114 (I): H 9.156 9.156 8.699 0.457 RESID 115 (C): N 125.524 125.524 127.856 -2.332 RESID 115 (C): HA 4.808 4.808 4.593 0.215 RESID 115 (C): C 177.658 177.658 176.378 1.280 RESID 115 (C): CA 60.803 60.803 59.069 1.734 RESID 115 (C): CB 28.723 28.723 25.823 2.900 RESID 115 (C): H 9.616 9.616 8.886 0.730 RESID 116 (T): N 115.801 115.801 117.658 -1.857 RESID 116 (T): HA 4.380 4.380 4.139 0.241 RESID 116 (T): C 178.496 178.496 174.620 3.876 RESID 116 (T): CA 60.844 60.844 63.569 -2.724 RESID 116 (T): CB 66.730 66.730 69.138 -2.408 RESID 116 (T): H 8.990 8.990 8.506 0.484 RESID 117 (A): N 122.356 122.356 124.855 -2.499 RESID 117 (A): HA 4.420 4.420 4.667 -0.247 RESID 117 (A): C 176.114 176.114 175.937 0.177 RESID 117 (A): CA 50.668 50.668 50.486 0.182 RESID 117 (A): CB 22.795 22.795 21.579 1.216 RESID 117 (A): H 7.641 7.641 7.474 0.167 RESID 118 (K): N 119.855 119.855 119.716 0.139 RESID 118 (K): HA 3.840 3.840 4.273 -0.433 RESID 118 (K): C 177.211 177.211 176.800 0.411 RESID 118 (K): CA 57.913 57.913 56.311 1.602 RESID 118 (K): CB 32.708 32.708 30.134 2.574 RESID 118 (K): H 8.693 8.693 8.269 0.424 RESID 119 (T): N 119.004 119.004 116.919 2.085 RESID 119 (T): HA 3.730 3.730 3.541 0.189 RESID 119 (T): C 177.928 177.928 174.602 3.326 RESID 119 (T): CA 57.301 57.301 60.023 -2.722 RESID 119 (T): CB 68.717 68.717 68.005 0.712 RESID 119 (T): H 7.373 7.373 8.191 -0.818 RESID 120 (E): N 124.713 124.713 123.803 0.910 RESID 120 (E): HA 4.162 4.162 4.173 -0.011 RESID 120 (E): C 178.190 178.190 177.592 0.598 RESID 120 (E): CA 59.334 59.334 58.170 1.164 RESID 120 (E): CB 29.322 29.322 29.314 0.008 RESID 120 (E): H 9.139 9.139 7.584 1.555 RESID 121 (W): N 117.782 117.782 117.733 0.049 RESID 121 (W): HA 4.716 4.716 4.569 0.147 RESID 121 (W): C 177.244 177.244 176.321 0.923 RESID 121 (W): CA 59.748 59.748 57.370 2.378 RESID 121 (W): CB 26.947 26.947 28.335 -1.388 RESID 121 (W): H 7.297 7.297 7.454 -0.157 RESID 122 (L): N 119.806 119.806 118.798 1.008 RESID 122 (L): HA 4.315 4.315 4.362 -0.047 RESID 122 (L): C 173.304 173.304 176.180 -2.876 RESID 122 (L): CA 54.543 54.543 54.054 0.488 RESID 122 (L): CB 39.075 39.075 40.902 -1.827 RESID 122 (L): H 7.037 7.037 6.979 0.058 RESID 123 (D): N 122.205 122.205 120.420 1.785 RESID 123 (D): HA 5.222 5.222 4.811 0.411 RESID 123 (D): C 179.276 179.276 177.237 2.039 RESID 123 (D): CA 55.889 55.889 55.139 0.750 RESID 123 (D): CB 39.517 39.517 41.615 -2.098 RESID 123 (D): H 7.643 7.643 7.273 0.370 RESID 124 (G): N 111.205 111.205 108.940 2.265 RESID 124 (G): C 173.148 173.148 174.022 -0.874 RESID 124 (G): CA 45.114 45.114 45.674 -0.560 RESID 124 (G): H 9.550 9.550 8.828 0.722 RESID 125 (K): N 115.408 115.408 118.278 -2.870 RESID 125 (K): HA 4.173 4.173 4.807 -0.634 RESID 125 (K): C 176.351 176.351 175.499 0.852 RESID 125 (K): CA 56.341 56.341 54.306 2.035 RESID 125 (K): CB 35.504 35.504 35.778 -0.274 RESID 125 (K): H 7.765 7.765 7.800 -0.035 RESID 126 (H): N 119.526 119.526 116.466 3.060 RESID 126 (H): HA 4.863 4.863 4.601 0.262 RESID 126 (H): C 174.784 174.784 175.733 -0.949 RESID 126 (H): CA 54.923 54.923 55.735 -0.812 RESID 126 (H): CB 31.675 31.675 30.284 1.391 RESID 126 (H): H 7.600 7.600 8.760 -1.160 RESID 127 (V): N 125.009 125.009 120.857 4.152 RESID 127 (V): HA 4.307 4.307 3.873 0.434 RESID 127 (V): C 176.442 176.442 176.537 -0.095 RESID 127 (V): CA 63.893 63.893 63.169 0.724 RESID 127 (V): CB 33.553 33.553 31.169 2.384 RESID 127 (V): H 8.523 8.523 8.170 0.353 RESID 128 (V): N 133.065 133.065 125.569 7.496 RESID 128 (V): HA 4.176 4.176 3.688 0.488 RESID 128 (V): C 176.113 176.113 175.675 0.438 RESID 128 (V): CA 63.172 63.172 62.788 0.384 RESID 128 (V): CB 31.612 31.612 32.059 -0.447 RESID 128 (V): H 9.474 9.474 8.199 1.275 RESID 129 (F): N 117.892 117.892 118.618 -0.726 RESID 129 (F): HA 5.308 5.308 4.983 0.325 RESID 129 (F): C 173.725 173.725 173.872 -0.147 RESID 129 (F): CA 55.969 55.969 56.539 -0.570 RESID 129 (F): CB 42.581 42.581 40.992 1.589 RESID 129 (F): H 8.138 8.138 7.862 0.276 RESID 130 (G): N 110.747 110.747 106.691 4.056 RESID 130 (G): C 171.591 171.591 171.996 -0.405 RESID 130 (G): CA 46.505 46.505 44.583 1.922 RESID 130 (G): H 7.356 7.356 7.391 -0.035 RESID 131 (K): N 115.453 115.453 120.084 -4.631 RESID 131 (K): HA 5.246 5.246 5.050 0.196 RESID 131 (K): C 176.109 176.109 175.271 0.838 RESID 131 (K): CA 54.887 54.887 55.380 -0.493 RESID 131 (K): CB 36.077 36.077 37.345 -1.268 RESID 131 (K): H 8.390 8.390 8.032 0.358 RESID 132 (V): N 124.311 124.311 126.764 -2.453 RESID 132 (V): HA 3.955 3.955 3.737 0.218 RESID 132 (V): C 176.489 176.489 176.394 0.095 RESID 132 (V): CA 64.284 64.284 63.902 0.382 RESID 132 (V): CB 32.709 32.709 30.771 1.938 RESID 132 (V): H 9.071 9.071 8.310 0.761 RESID 133 (K): N 131.670 131.670 127.022 4.648 RESID 133 (K): HA 4.483 4.483 4.350 0.133 RESID 133 (K): C 176.283 176.283 177.094 -0.811 RESID 133 (K): CA 56.978 56.978 56.868 0.110 RESID 133 (K): CB 34.028 34.028 33.489 0.540 RESID 133 (K): H 9.494 9.494 8.176 1.318 RESID 134 (E): N 118.417 118.417 119.469 -1.052 RESID 134 (E): HA 4.639 4.639 4.449 0.190 RESID 134 (E): C 175.925 175.925 175.756 0.169 RESID 134 (E): CA 55.235 55.235 56.041 -0.806 RESID 134 (E): CB 32.909 32.909 32.240 0.669 RESID 134 (E): H 7.571 7.571 7.864 -0.293 RESID 135 (G): N 108.109 108.109 112.046 -3.937 RESID 135 (G): C 178.060 178.060 175.328 2.732 RESID 135 (G): CA 46.195 46.195 45.440 0.755 RESID 135 (G): H 8.695 8.695 8.802 -0.107 RESID 136 (M): N 122.582 122.582 119.012 3.570 RESID 136 (M): HA 4.496 4.496 4.110 0.386 RESID 136 (M): C 178.649 178.649 176.901 1.748 RESID 136 (M): CA 56.829 56.829 56.442 0.387 RESID 136 (M): CB 30.215 30.215 32.451 -2.236 RESID 136 (M): H 8.854 8.854 8.306 0.548 RESID 137 (N): N 114.457 114.457 116.945 -2.488 RESID 137 (N): HA 4.504 4.504 4.649 -0.145 RESID 137 (N): C 178.441 178.441 177.363 1.078 RESID 137 (N): CA 55.819 55.819 55.598 0.221 RESID 137 (N): CB 36.016 36.016 38.213 -2.197 RESID 137 (N): H 8.932 8.932 8.601 0.331 RESID 138 (I): N 124.190 124.190 119.817 4.373 RESID 138 (I): HA 3.800 3.800 3.945 -0.145 RESID 138 (I): C 178.595 178.595 177.414 1.181 RESID 138 (I): CA 61.581 61.581 62.599 -1.018 RESID 138 (I): CB 34.468 34.468 36.777 -2.309 RESID 138 (I): H 7.686 7.686 7.294 0.392 RESID 139 (V): N 121.912 121.912 120.724 1.188 RESID 139 (V): HA 3.879 3.879 3.631 0.248 RESID 139 (V): C 179.051 179.051 178.170 0.881 RESID 139 (V): CA 66.206 66.206 67.513 -1.308 RESID 139 (V): CB 31.195 31.195 31.274 -0.079 RESID 139 (V): H 7.286 7.286 7.505 -0.219 RESID 140 (E): N 117.357 117.357 118.237 -0.880 RESID 140 (E): HA 4.095 4.095 4.027 0.068 RESID 140 (E): C 180.486 180.486 177.282 3.204 RESID 140 (E): CA 59.336 59.336 58.411 0.925 RESID 140 (E): CB 30.199 30.199 29.472 0.727 RESID 140 (E): H 8.309 8.309 8.007 0.302 RESID 141 (A): N 121.133 121.133 121.823 -0.690 RESID 141 (A): HA 4.118 4.118 4.000 0.118 RESID 141 (A): C 181.524 181.524 179.895 1.629 RESID 141 (A): CA 54.771 54.771 54.946 -0.175 RESID 141 (A): CB 18.207 18.207 18.826 -0.619 RESID 141 (A): H 7.539 7.539 7.563 -0.024 RESID 142 (M): N 117.513 117.513 116.990 0.523 RESID 142 (M): HA 3.993 3.993 4.574 -0.581 RESID 142 (M): C 178.862 178.862 178.390 0.472 RESID 142 (M): CA 59.678 59.678 58.552 1.126 RESID 142 (M): CB 33.723 33.723 32.242 1.481 RESID 142 (M): H 8.284 8.284 8.179 0.105 RESID 143 (E): N 116.365 116.365 121.140 -4.775 RESID 143 (E): HA 3.772 3.772 4.045 -0.273 RESID 143 (E): C 179.051 179.051 178.849 0.202 RESID 143 (E): CA 59.345 59.345 59.537 -0.192 RESID 143 (E): CB 30.470 30.470 29.519 0.951 RESID 143 (E): H 7.853 7.853 8.200 -0.347 RESID 144 (R): N 114.753 114.753 116.366 -1.613 RESID 144 (R): HA 3.978 3.978 4.214 -0.236 RESID 144 (R): C 178.222 178.222 177.125 1.097 RESID 144 (R): CA 57.669 57.669 57.141 0.528 RESID 144 (R): CB 29.523 29.523 30.305 -0.782 RESID 144 (R): H 7.082 7.082 7.369 -0.287 RESID 145 (F): N 115.388 115.388 117.571 -2.183 RESID 145 (F): HA 4.851 4.851 4.566 0.285 RESID 145 (F): C 176.868 176.868 175.148 1.720 RESID 145 (F): CA 57.717 57.717 57.973 -0.256 RESID 145 (F): CB 38.998 38.998 38.803 0.195 RESID 145 (F): H 7.651 7.651 7.215 0.436 RESID 146 (G): N 104.842 104.842 106.168 -1.326 RESID 146 (G): C 172.946 172.946 173.198 -0.252 RESID 146 (G): CA 44.065 44.065 43.536 0.529 RESID 146 (G): H 7.551 7.551 7.458 0.093 RESID 147 (S): N 110.079 110.079 112.657 -2.578 RESID 147 (S): HA 4.813 4.813 4.872 -0.059 RESID 147 (S): C 176.384 176.384 175.602 0.782 RESID 147 (S): CA 58.165 58.165 55.714 2.451 RESID 147 (S): CB 65.804 65.804 64.768 1.036 RESID 147 (S): H 8.229 8.229 8.289 -0.060 RESID 148 (R): N 120.299 120.299 123.153 -2.854 RESID 148 (R): HA 4.221 4.221 4.162 0.059 RESID 148 (R): C 177.709 177.709 177.192 0.517 RESID 148 (R): CA 59.810 59.810 58.397 1.413 RESID 148 (R): CB 29.896 29.896 29.854 0.042 RESID 148 (R): H 8.850 8.850 8.869 -0.019 RESID 149 (N): N 111.689 111.689 114.216 -2.527 RESID 149 (N): HA 4.901 4.901 4.614 0.287 RESID 149 (N): C 177.708 177.708 176.111 1.597 RESID 149 (N): CA 52.305 52.305 53.529 -1.224 RESID 149 (N): CB 38.477 38.477 39.193 -0.716 RESID 149 (N): H 7.891 7.891 7.693 0.198 RESID 150 (G): N 110.138 110.138 107.519 2.619 RESID 150 (G): C 174.368 174.368 173.299 1.069 RESID 150 (G): CA 45.257 45.257 44.631 0.626 RESID 150 (G): H 8.087 8.087 7.953 0.134 RESID 151 (K): N 119.859 119.859 123.189 -3.330 RESID 151 (K): HA 4.466 4.466 4.345 0.121 RESID 151 (K): C 179.533 179.533 175.531 4.002 RESID 151 (K): CA 57.088 57.088 56.779 0.309 RESID 151 (K): CB 32.435 32.435 33.715 -1.280 RESID 151 (K): H 7.534 7.534 8.055 -0.521 RESID 152 (T): N 116.442 116.442 116.718 -0.276 RESID 152 (T): HA 5.579 5.579 4.626 0.953 RESID 152 (T): C 176.969 176.969 174.998 1.971 RESID 152 (T): CA 60.097 60.097 61.147 -1.050 RESID 152 (T): CB 71.324 71.324 68.853 2.471 RESID 152 (T): H 8.837 8.837 8.616 0.221 RESID 153 (S): N 117.113 117.113 120.967 -3.854 RESID 153 (S): HA 4.574 4.574 4.364 0.210 RESID 153 (S): C 175.737 175.737 174.552 1.185 RESID 153 (S): CA 58.222 58.222 61.088 -2.866 RESID 153 (S): CB 63.922 63.922 63.681 0.242 RESID 153 (S): H 9.424 9.424 8.759 0.665 RESID 154 (K): N 119.347 119.347 120.253 -0.906 RESID 154 (K): HA 4.594 4.594 4.526 0.068 RESID 154 (K): C 175.436 175.436 175.397 0.039 RESID 154 (K): CA 54.578 54.578 54.059 0.519 RESID 154 (K): CB 38.443 38.443 34.491 3.952 RESID 154 (K): H 7.566 7.566 7.540 0.026 RESID 155 (K): N 121.869 121.869 123.614 -1.745 RESID 155 (K): HA 4.348 4.348 4.323 0.025 RESID 155 (K): C 176.946 176.946 175.501 1.445 RESID 155 (K): CA 56.325 56.325 55.823 0.502 RESID 155 (K): CB 32.136 32.136 31.339 0.797 RESID 155 (K): H 8.820 8.820 8.586 0.234 RESID 156 (I): N 134.145 134.145 127.441 6.704 RESID 156 (I): HA 5.134 5.134 5.027 0.107 RESID 156 (I): C 177.451 177.451 175.397 2.054 RESID 156 (I): CA 59.538 59.538 60.245 -0.707 RESID 156 (I): CB 37.167 37.167 38.858 -1.691 RESID 156 (I): H 9.609 9.609 7.906 1.703 RESID 157 (T): N 117.447 117.447 117.258 0.189 RESID 157 (T): HA 5.311 5.311 5.457 -0.146 RESID 157 (T): C 174.572 174.572 174.208 0.364 RESID 157 (T): CA 59.679 59.679 59.540 0.139 RESID 157 (T): CB 72.708 72.708 72.425 0.283 RESID 157 (T): H 9.281 9.281 8.994 0.287 RESID 158 (I): N 121.950 121.950 123.376 -1.426 RESID 158 (I): HA 4.293 4.293 4.459 -0.166 RESID 158 (I): C 175.631 175.631 176.499 -0.868 RESID 158 (I): CA 60.992 60.992 61.862 -0.870 RESID 158 (I): CB 36.826 36.826 36.660 0.166 RESID 158 (I): H 8.624 8.624 8.500 0.124 RESID 159 (A): N 132.727 132.727 132.184 0.543 RESID 159 (A): HA 4.179 4.179 4.085 0.094 RESID 159 (A): C 179.489 179.489 177.182 2.307 RESID 159 (A): CA 54.243 54.243 54.559 -0.316 RESID 159 (A): CB 18.804 18.804 19.267 -0.463 RESID 159 (A): H 8.910 8.910 8.717 0.193 RESID 160 (D): N 111.561 111.561 112.469 -0.908 RESID 160 (D): HA 4.937 4.937 4.973 -0.036 RESID 160 (D): C 173.920 173.920 174.547 -0.627 RESID 160 (D): CA 52.873 52.873 53.516 -0.643 RESID 160 (D): CB 43.620 43.620 43.503 0.117 RESID 160 (D): H 8.107 8.107 7.853 0.254 RESID 161 (C): N 116.145 116.145 117.641 -1.496 RESID 161 (C): HA 4.626 4.626 5.798 -1.172 RESID 161 (C): C 173.426 173.426 174.496 -1.070 RESID 161 (C): CA 55.518 55.518 55.668 -0.150 RESID 161 (C): CB 31.463 31.463 32.291 -0.828 RESID 161 (C): H 8.640 8.640 8.585 0.055 RESID 162 (G): N 104.114 104.114 108.018 -3.904 RESID 162 (G): C 171.116 171.116 173.445 -2.329 RESID 162 (G): CA 45.436 45.436 44.747 0.689 RESID 162 (G): H 6.889 6.889 8.694 -1.805 RESID 163 (Q): N 121.022 121.022 118.863 2.159 RESID 163 (Q): HA 5.150 5.150 4.236 0.914 RESID 163 (Q): C 176.548 176.548 175.347 1.201 RESID 163 (Q): CA 54.794 54.794 55.919 -1.125 RESID 163 (Q): CB 30.765 30.765 29.315 1.450 RESID 163 (Q): H 9.062 9.062 7.979 1.083 RESID 164 (L): N 126.034 126.034 126.371 -0.337 RESID 164 (L): HA 4.641 4.641 4.341 0.300 RESID 164 (L): C 177.108 177.108 175.695 1.413 RESID 164 (L): CA 55.036 55.036 54.914 0.122 RESID 164 (L): CB 43.560 43.560 40.218 3.342 RESID 164 (L): H 8.639 8.639 8.225 0.414 N HA C CA CB H RESID 3 (N): 6.292 0.385 ----- -1.619 -0.247 0.655 RESID 4 (P): ----- 0.433 -0.056 0.039 0.543 ----- RESID 5 (T): -5.553 0.685 2.358 -1.560 1.623 0.823 RESID 6 (V): -3.536 0.982 1.045 -2.118 3.658 0.202 RESID 7 (F): -8.513 0.749 0.028 -0.220 1.140 0.683 RESID 8 (F): -6.751 0.089 1.996 -2.308 -0.793 0.990 RESID 9 (D): 2.093 0.473 1.317 1.017 -1.476 0.577 RESID 10 (I): 0.075 1.001 2.304 -1.211 1.245 0.759 RESID 11 (A): 0.433 0.383 0.316 0.613 1.948 0.637 RESID 12 (V): -6.966 0.467 1.086 -1.570 0.900 0.920 RESID 13 (D): 2.430 0.181 0.154 0.441 0.333 1.008 RESID 14 (G): -2.411 ----- 0.393 -0.098 ----- 0.674 RESID 15 (E): 1.829 0.170 ----- 0.078 0.700 0.487 RESID 16 (P): ----- -0.157 0.707 1.219 0.853 ----- RESID 17 (L): -1.026 0.514 0.208 -0.139 1.273 0.644 RESID 18 (G): -3.088 ----- -0.556 -0.110 ----- -0.156 RESID 19 (R): 1.252 0.932 0.770 -0.212 1.470 -0.039 RESID 20 (V): 1.617 0.190 0.468 -0.305 0.260 1.073 RESID 21 (S): -0.148 0.114 1.261 -1.279 0.782 0.394 RESID 22 (F): -3.320 0.387 1.311 -0.779 0.860 0.289 RESID 23 (E): 1.527 0.182 0.183 0.564 1.566 -0.113 RESID 24 (L): -4.679 0.011 1.021 -2.307 0.825 -0.279 RESID 25 (F): 1.007 0.347 1.748 -2.674 -0.591 -0.302 RESID 26 (A): 3.672 -0.519 -1.279 -0.523 0.105 0.729 RESID 27 (D): -1.946 -0.244 0.798 -0.903 -1.403 0.418 RESID 28 (K): -0.121 0.163 0.681 -1.228 0.930 -0.094 RESID 29 (V): -0.379 -0.219 ----- -0.367 0.251 0.252 RESID 30 (P): ----- 0.118 3.385 0.166 -0.515 ----- RESID 31 (K): 6.333 -0.042 3.825 1.497 0.095 2.654 RESID 32 (T): 8.136 -0.094 2.528 0.567 0.104 2.129 RESID 33 (A): 2.429 -0.170 0.272 1.257 0.091 1.452 RESID 34 (E): -2.301 0.633 -0.074 -1.280 -1.415 0.117 RESID 35 (N): -2.518 -0.077 -1.559 0.850 1.598 -0.723 RESID 36 (F): -2.246 0.125 2.343 0.734 0.860 -0.194 RESID 37 (R): 0.121 -0.199 1.081 0.779 -0.358 0.749 RESID 38 (A): -1.722 -0.347 3.469 0.297 -0.234 1.063 RESID 39 (L): 1.720 -0.386 1.880 -0.415 -0.367 0.392 RESID 40 (S): 3.994 0.185 -1.241 1.015 -0.059 -0.262 RESID 41 (T): -4.612 0.333 2.923 -1.494 0.678 0.173 RESID 42 (G): -1.799 ----- 2.797 -0.035 ----- -0.084 RESID 43 (E): -1.130 0.101 -0.078 0.692 ----- 0.123 RESID 44 (K): 1.783 0.193 1.371 -0.445 -0.957 1.616 RESID 45 (G): -2.608 ----- -0.758 -1.192 ----- 0.231 RESID 46 (F): -4.731 0.137 -2.581 -2.618 -0.180 -1.232 RESID 47 (G): -3.712 ----- -2.580 0.088 ----- -0.479 RESID 48 (Y): -7.179 -0.029 2.845 -1.591 1.335 -1.221 RESID 49 (K): 0.079 -0.848 1.519 6.192 -2.926 0.592 RESID 50 (G): 2.265 ----- 0.625 -0.245 ----- 0.855 RESID 51 (S): 2.140 0.137 -2.037 0.486 -0.104 0.517 RESID 52 (C): -12.170 1.141 3.043 -2.486 3.186 1.236 RESID 53 (F): -3.640 0.194 -0.216 0.102 0.957 -0.402 RESID 54 (H): -1.162 0.000 1.944 1.132 0.055 -0.440 RESID 55 (R): 2.861 -0.174 0.805 0.248 2.022 -0.005 RESID 56 (I): -0.161 0.120 0.597 1.017 0.163 1.168 RESID 57 (I): 1.417 0.062 ----- 0.002 -0.623 -0.297 RESID 58 (P): ----- 0.081 1.112 -1.111 0.176 ----- RESID 59 (G): 3.565 ----- -0.506 -0.987 ----- 1.158 RESID 60 (F): 1.317 0.130 1.244 -0.832 -1.938 0.636 RESID 61 (M): -6.546 0.362 2.007 0.311 -0.960 -0.383 RESID 62 (C): -7.419 -0.055 0.453 0.945 1.209 -0.492 RESID 63 (Q): 0.133 0.534 0.202 0.365 -0.700 0.806 RESID 64 (G): -0.344 ----- 1.423 2.085 ----- -0.363 RESID 65 (G): 0.050 ----- 2.454 1.439 ----- 1.864 RESID 66 (D): 2.868 -0.082 0.357 -3.441 -3.304 1.905 RESID 67 (F): -3.354 0.305 -0.534 -5.491 0.228 -1.598 RESID 68 (T): -8.105 0.643 2.790 -2.495 0.174 -0.883 RESID 69 (R): 1.139 0.702 ----- -1.657 4.073 0.051 RESID 70 (H): -6.798 -0.295 0.623 2.259 0.953 -1.233 RESID 71 (N): -7.166 -0.110 1.420 -0.223 -0.035 -0.322 RESID 72 (G): 2.534 ----- 1.539 -0.854 ----- 1.405 RESID 73 (T): -6.413 0.318 1.669 -2.932 1.071 0.285 RESID 74 (G): 4.055 ----- 2.065 -0.999 ----- 0.465 RESID 75 (G): 4.051 ----- -0.913 -1.329 ----- 0.359 RESID 76 (K): -4.531 -0.196 -3.017 0.109 1.565 -0.735 RESID 77 (S): -1.038 0.438 0.506 -0.007 4.458 -0.390 RESID 78 (I): -4.530 0.106 1.487 0.190 -0.339 0.103 RESID 79 (Y): 2.978 0.216 0.249 -2.193 -0.282 0.508 RESID 80 (G): 0.040 ----- ----- 0.750 ----- -0.133 RESID 81 (E): 1.283 -0.040 0.897 1.359 0.241 0.252 RESID 82 (K): 0.264 0.985 1.851 -1.578 1.415 0.363 RESID 83 (F): 2.552 -0.084 1.599 -0.409 -0.529 0.211 RESID 84 (E): 1.121 -0.440 2.065 1.597 -1.654 0.925 RESID 85 (D): -2.853 -0.280 0.652 -0.297 -0.153 0.296 RESID 86 (E): 5.029 -0.237 1.688 1.444 1.228 0.565 RESID 87 (N): -5.017 -0.341 -1.654 0.596 0.392 -0.502 RESID 88 (F): -3.470 1.120 2.702 -0.813 0.771 -0.208 RESID 89 (I): 0.278 -0.181 2.187 1.163 0.766 0.830 RESID 90 (L): -1.742 0.331 1.340 -0.315 0.171 -0.316 RESID 91 (K): -1.576 0.006 1.074 -0.249 -0.921 -0.223 RESID 92 (H): 0.603 -0.283 3.638 1.154 -1.982 1.719 RESID 93 (T): -1.915 -0.199 1.821 -0.420 -0.097 -0.337 RESID 94 (G): -0.840 ----- 6.258 ----- ----- -0.348 RESID 95 (P): ----- -0.526 ----- 0.184 -0.840 ----- RESID 96 (G): 0.667 ----- -1.046 -0.233 ----- 0.746 RESID 97 (I): -0.866 0.190 -0.969 -1.208 2.556 -0.945 RESID 98 (L): -2.512 0.457 0.699 -0.251 1.903 -0.012 RESID 99 (S): -2.250 0.826 3.150 -1.195 0.251 0.044 RESID 100 (M): -4.156 0.692 4.456 -1.917 ----- -0.421 RESID 101 (A): -1.808 -0.493 0.743 -0.819 -0.468 -0.426 RESID 102 (N): -2.240 -0.287 0.908 1.855 -0.114 -0.196 RESID 103 (A): 3.642 0.347 0.959 -1.929 -0.749 0.419 RESID 104 (G): 3.250 ----- ----- -1.467 ----- 0.462 RESID 105 (P): ----- -0.266 -0.086 1.033 0.007 ----- RESID 106 (N): 0.753 -0.574 1.373 -0.441 -0.437 0.036 RESID 107 (T): -0.384 0.182 1.567 -1.630 -0.601 2.577 RESID 108 (N): 0.634 -0.534 0.179 2.711 -0.429 0.113 RESID 109 (G): -1.970 ----- -0.999 0.642 ----- 0.922 RESID 110 (S): 0.804 -0.378 2.981 0.341 0.146 1.274 RESID 111 (Q): 5.890 0.073 4.274 0.914 3.122 0.166 RESID 112 (F): 3.565 0.603 -0.641 -0.509 0.513 0.089 RESID 113 (F): 2.000 0.479 2.086 -1.379 0.269 1.171 RESID 114 (I): -2.142 0.059 2.480 0.494 0.900 0.457 RESID 115 (C): -2.332 0.215 1.280 1.734 2.900 0.730 RESID 116 (T): -1.857 0.241 3.876 -2.724 -2.408 0.484 RESID 117 (A): -2.499 -0.247 0.177 0.182 1.216 0.167 RESID 118 (K): 0.139 -0.433 0.411 1.602 2.574 0.424 RESID 119 (T): 2.085 0.189 3.326 -2.722 0.712 -0.818 RESID 120 (E): 0.910 -0.011 0.598 1.164 0.008 1.555 RESID 121 (W): 0.049 0.147 0.923 2.378 -1.388 -0.157 RESID 122 (L): 1.008 -0.047 -2.876 0.488 -1.827 0.058 RESID 123 (D): 1.785 0.411 2.039 0.750 -2.098 0.370 RESID 124 (G): 2.265 ----- -0.874 -0.560 ----- 0.722 RESID 125 (K): -2.870 -0.634 0.852 2.035 -0.274 -0.035 RESID 126 (H): 3.060 0.262 -0.949 -0.812 1.391 -1.160 RESID 127 (V): 4.152 0.434 -0.095 0.724 2.384 0.353 RESID 128 (V): 7.496 0.488 0.438 0.384 -0.447 1.275 RESID 129 (F): -0.726 0.325 -0.147 -0.570 1.589 0.276 RESID 130 (G): 4.056 ----- -0.405 1.922 ----- -0.035 RESID 131 (K): -4.631 0.196 0.838 -0.493 -1.268 0.358 RESID 132 (V): -2.453 0.218 0.095 0.382 1.938 0.761 RESID 133 (K): 4.648 0.133 -0.811 0.110 0.540 1.318 RESID 134 (E): -1.052 0.190 0.169 -0.806 0.669 -0.293 RESID 135 (G): -3.937 ----- 2.732 0.755 ----- -0.107 RESID 136 (M): 3.570 0.386 1.748 0.387 -2.236 0.548 RESID 137 (N): -2.488 -0.145 1.078 0.221 -2.197 0.331 RESID 138 (I): 4.373 -0.145 1.181 -1.018 -2.309 0.392 RESID 139 (V): 1.188 0.248 0.881 -1.308 -0.079 -0.219 RESID 140 (E): -0.880 0.068 3.204 0.925 0.727 0.302 RESID 141 (A): -0.690 0.118 1.629 -0.175 -0.619 -0.024 RESID 142 (M): 0.523 -0.581 0.472 1.126 1.481 0.105 RESID 143 (E): -4.775 -0.273 0.202 -0.192 0.951 -0.347 RESID 144 (R): -1.613 -0.236 1.097 0.528 -0.782 -0.287 RESID 145 (F): -2.183 0.285 1.720 -0.256 0.195 0.436 RESID 146 (G): -1.326 ----- -0.252 0.529 ----- 0.093 RESID 147 (S): -2.578 -0.059 0.782 2.451 1.036 -0.060 RESID 148 (R): -2.854 0.059 0.517 1.413 0.042 -0.019 RESID 149 (N): -2.527 0.287 1.597 -1.224 -0.716 0.198 RESID 150 (G): 2.619 ----- 1.069 0.626 ----- 0.134 RESID 151 (K): -3.330 0.121 4.002 0.309 -1.280 -0.521 RESID 152 (T): -0.276 0.953 1.971 -1.050 2.471 0.221 RESID 153 (S): -3.854 0.210 1.185 -2.866 0.242 0.665 RESID 154 (K): -0.906 0.068 0.039 0.519 3.952 0.026 RESID 155 (K): -1.745 0.025 1.445 0.502 0.797 0.234 RESID 156 (I): 6.704 0.107 2.054 -0.707 -1.691 1.703 RESID 157 (T): 0.189 -0.146 0.364 0.139 0.283 0.287 RESID 158 (I): -1.426 -0.166 -0.868 -0.870 0.166 0.124 RESID 159 (A): 0.543 0.094 2.307 -0.316 -0.463 0.193 RESID 160 (D): -0.908 -0.036 -0.627 -0.643 0.117 0.254 RESID 161 (C): -1.496 -1.172 -1.070 -0.150 -0.828 0.055 RESID 162 (G): -3.904 ----- -2.329 0.689 ----- -1.805 RESID 163 (Q): 2.159 0.914 1.201 -1.125 1.450 1.083 RESID 164 (L): -0.337 0.300 1.413 0.122 3.342 0.414 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 157 Average Difference: 0.640 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 183 Average Difference: -0.121 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.783 ppm Count: 155 Average Difference: -0.970 +/- 1.501 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 162 Average Difference: 0.163 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 138 Average Difference: -0.317 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 157 Average Difference: -0.282 +/- 0.720 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 121.938 -10.677 RESID 2 (V): HA 4.126 4.126 4.066 0.060 RESID 2 (V): C 176.404 176.404 174.379 2.025 RESID 2 (V): CA 61.417 61.417 62.005 -0.588 RESID 2 (V): CB 33.763 33.763 30.143 3.620 RESID 2 (V): H 8.447 8.447 8.462 -0.015 RESID 3 (N): N 126.056 126.056 125.118 0.938 RESID 3 (N): HA 5.205 5.205 5.385 -0.180 RESID 3 (N): CA 50.987 50.987 50.827 0.160 RESID 3 (N): CB 38.031 38.031 39.638 -1.607 RESID 3 (N): H 8.666 8.666 7.684 0.982 RESID 4 (P): HA 4.818 4.818 4.658 0.160 RESID 4 (P): C 176.242 176.242 175.724 0.518 RESID 4 (P): CA 62.832 62.832 62.334 0.498 RESID 4 (P): CB 33.162 33.162 32.640 0.522 RESID 5 (T): N 115.265 115.265 116.962 -1.697 RESID 5 (T): HA 5.759 5.759 5.095 0.664 RESID 5 (T): C 176.483 176.483 174.870 1.613 RESID 5 (T): CA 60.867 60.867 62.431 -1.564 RESID 5 (T): CB 71.050 71.050 70.293 0.757 RESID 5 (T): H 8.787 8.787 8.159 0.628 RESID 6 (V): N 120.640 120.640 123.890 -3.250 RESID 6 (V): HA 5.379 5.379 4.309 1.070 RESID 6 (V): C 174.710 174.710 174.249 0.461 RESID 6 (V): CA 58.881 58.881 61.025 -2.144 RESID 6 (V): CB 36.180 36.180 34.460 1.720 RESID 6 (V): H 8.805 8.805 8.693 0.112 RESID 7 (F): N 119.359 119.359 125.184 -5.825 RESID 7 (F): HA 5.948 5.948 5.050 0.898 RESID 7 (F): C 173.634 173.634 173.336 0.298 RESID 7 (F): CA 55.925 55.925 56.378 -0.453 RESID 7 (F): CB 43.166 43.166 42.097 1.069 RESID 7 (F): H 8.995 8.995 8.293 0.702 RESID 8 (F): N 117.097 117.097 124.482 -7.385 RESID 8 (F): HA 5.367 5.367 5.220 0.147 RESID 8 (F): C 176.000 176.000 173.938 2.062 RESID 8 (F): CA 53.460 53.460 55.140 -1.680 RESID 8 (F): CB 42.791 42.791 43.648 -0.857 RESID 8 (F): H 9.571 9.571 8.579 0.992 RESID 9 (D): N 124.287 124.287 121.753 2.534 RESID 9 (D): HA 5.585 5.585 5.125 0.460 RESID 9 (D): C 176.286 176.286 174.992 1.294 RESID 9 (D): CA 54.831 54.831 53.787 1.044 RESID 9 (D): CB 41.366 41.366 43.443 -2.077 RESID 9 (D): H 9.301 9.301 8.808 0.493 RESID 10 (I): N 124.286 124.286 123.484 0.802 RESID 10 (I): HA 5.213 5.213 4.528 0.685 RESID 10 (I): C 177.031 177.031 174.617 2.414 RESID 10 (I): CA 58.233 58.233 58.932 -0.699 RESID 10 (I): CB 37.769 37.769 37.920 -0.151 RESID 10 (I): H 9.059 9.059 8.611 0.448 RESID 11 (A): N 132.503 132.503 130.226 2.277 RESID 11 (A): HA 5.216 5.216 5.014 0.202 RESID 11 (A): C 175.928 175.928 175.224 0.704 RESID 11 (A): CA 50.948 50.948 50.847 0.101 RESID 11 (A): CB 22.804 22.804 22.151 0.654 RESID 11 (A): H 9.642 9.642 8.726 0.916 RESID 12 (V): N 118.551 118.551 124.696 -6.145 RESID 12 (V): HA 4.578 4.578 4.014 0.564 RESID 12 (V): C 177.347 177.347 176.042 1.305 RESID 12 (V): CA 60.457 60.457 62.032 -1.575 RESID 12 (V): CB 33.301 33.301 32.323 0.978 RESID 12 (V): H 8.984 8.984 8.246 0.738 RESID 13 (D): N 131.009 131.009 128.543 2.466 RESID 13 (D): HA 4.359 4.359 4.229 0.130 RESID 13 (D): C 176.795 176.795 176.553 0.242 RESID 13 (D): CA 55.880 55.880 55.501 0.379 RESID 13 (D): CB 39.999 39.999 39.510 0.489 RESID 13 (D): H 9.868 9.868 8.862 1.006 RESID 14 (G): N 101.848 101.848 104.856 -3.008 RESID 14 (G): C 174.700 174.700 174.348 0.352 RESID 14 (G): CA 45.303 45.303 45.388 -0.085 RESID 14 (G): H 8.578 8.578 8.022 0.556 RESID 15 (E): N 123.331 123.331 122.363 0.968 RESID 15 (E): HA 4.891 4.891 4.681 0.210 RESID 15 (E): CA 52.932 52.932 53.415 -0.483 RESID 15 (E): CB 30.468 30.468 29.481 0.987 RESID 15 (E): H 8.086 8.086 7.603 0.483 RESID 16 (P): HA 4.240 4.240 4.360 -0.120 RESID 16 (P): C 177.072 177.072 176.284 0.788 RESID 16 (P): CA 64.838 64.838 63.884 0.954 RESID 16 (P): CB 32.368 32.368 31.569 0.799 RESID 17 (L): N 126.051 126.051 127.395 -1.344 RESID 17 (L): HA 4.739 4.739 4.260 0.479 RESID 17 (L): C 176.975 176.975 176.903 0.072 RESID 17 (L): CA 55.511 55.511 55.800 -0.289 RESID 17 (L): CB 44.257 44.257 43.181 1.076 RESID 17 (L): H 9.237 9.237 8.455 0.782 RESID 18 (G): N 102.496 102.496 105.184 -2.688 RESID 18 (G): C 170.997 170.997 171.373 -0.376 RESID 18 (G): CA 44.713 44.713 44.764 -0.051 RESID 18 (G): H 7.303 7.303 7.664 -0.361 RESID 19 (R): N 121.330 121.330 120.200 1.130 RESID 19 (R): HA 5.665 5.665 4.717 0.948 RESID 19 (R): C 176.011 176.011 174.823 1.188 RESID 19 (R): CA 55.106 55.106 55.017 0.089 RESID 19 (R): CB 33.587 33.587 32.053 1.534 RESID 19 (R): H 8.348 8.348 8.372 -0.024 RESID 20 (V): N 126.859 126.859 124.378 2.481 RESID 20 (V): HA 4.650 4.650 4.296 0.354 RESID 20 (V): C 174.836 174.836 173.849 0.987 RESID 20 (V): CA 59.966 59.966 60.592 -0.626 RESID 20 (V): CB 35.034 35.034 34.887 0.147 RESID 20 (V): H 9.400 9.400 8.200 1.200 RESID 21 (S): N 120.319 120.319 121.238 -0.919 RESID 21 (S): HA 5.565 5.565 5.169 0.396 RESID 21 (S): C 174.694 174.694 173.595 1.099 RESID 21 (S): CA 55.462 55.462 56.526 -1.064 RESID 21 (S): CB 66.546 66.546 65.068 1.478 RESID 21 (S): H 8.791 8.791 8.148 0.643 RESID 22 (F): N 119.239 119.239 123.692 -4.453 RESID 22 (F): HA 5.279 5.279 5.037 0.242 RESID 22 (F): C 176.190 176.190 175.509 0.681 RESID 22 (F): CA 55.882 55.882 56.333 -0.451 RESID 22 (F): CB 42.673 42.673 42.030 0.643 RESID 22 (F): H 9.553 9.553 8.642 0.911 RESID 23 (E): N 123.308 123.308 120.880 2.428 RESID 23 (E): HA 4.797 4.797 5.051 -0.254 RESID 23 (E): C 175.673 175.673 175.419 0.254 RESID 23 (E): CA 55.119 55.119 55.235 -0.116 RESID 23 (E): CB 32.058 32.058 32.883 -0.825 RESID 23 (E): H 8.791 8.791 8.881 -0.090 RESID 24 (L): N 122.539 122.539 126.387 -3.848 RESID 24 (L): HA 4.749 4.749 4.760 -0.011 RESID 24 (L): C 178.229 178.229 177.280 0.949 RESID 24 (L): CA 51.899 51.899 54.321 -2.422 RESID 24 (L): CB 43.248 43.248 43.098 0.150 RESID 24 (L): H 8.198 8.198 8.846 -0.648 RESID 25 (F): N 124.715 124.715 122.539 2.176 RESID 25 (F): HA 5.171 5.171 4.710 0.461 RESID 25 (F): C 177.485 177.485 175.426 2.059 RESID 25 (F): CA 54.699 54.699 57.089 -2.390 RESID 25 (F): CB 36.100 36.100 36.697 -0.597 RESID 25 (F): H 8.864 8.864 9.184 -0.320 RESID 26 (A): N 128.663 128.663 124.139 4.524 RESID 26 (A): HA 3.838 3.838 4.443 -0.605 RESID 26 (A): C 177.291 177.291 177.485 -0.194 RESID 26 (A): CA 54.316 54.316 53.743 0.573 RESID 26 (A): CB 19.002 19.002 18.536 0.466 RESID 26 (A): H 8.480 8.480 7.737 0.743 RESID 27 (D): N 114.191 114.191 116.287 -2.096 RESID 27 (D): HA 4.197 4.197 4.525 -0.328 RESID 27 (D): C 177.976 177.976 176.986 0.990 RESID 27 (D): CA 55.410 55.410 55.294 0.116 RESID 27 (D): CB 38.821 38.821 40.516 -1.695 RESID 27 (D): H 9.145 9.145 8.274 0.871 RESID 28 (K): N 118.107 118.107 118.508 -0.401 RESID 28 (K): HA 4.599 4.599 4.493 0.106 RESID 28 (K): C 177.840 177.840 176.969 0.871 RESID 28 (K): CA 56.262 56.262 57.160 -0.898 RESID 28 (K): CB 36.006 36.006 35.461 0.545 RESID 28 (K): H 7.569 7.569 7.825 -0.256 RESID 29 (V): N 114.551 114.551 116.170 -1.619 RESID 29 (V): HA 4.487 4.487 4.704 -0.217 RESID 29 (V): CA 58.309 58.309 58.731 -0.422 RESID 29 (V): CB 32.078 32.078 31.329 0.749 RESID 29 (V): H 8.364 8.364 8.070 0.294 RESID 30 (P): HA 4.450 4.450 4.370 0.080 RESID 30 (P): C 181.892 181.892 178.647 3.245 RESID 30 (P): CA 66.227 66.227 65.239 0.988 RESID 30 (P): CB 31.547 31.547 32.170 -0.623 RESID 31 (K): N 123.785 123.785 118.129 5.656 RESID 31 (K): HA 4.105 4.105 4.013 0.092 RESID 31 (K): C 182.749 182.749 178.611 4.138 RESID 31 (K): CA 61.057 61.057 60.094 0.963 RESID 31 (K): CB 32.468 32.468 32.000 0.468 RESID 31 (K): H 10.684 10.684 8.153 2.531 RESID 32 (T): N 124.002 124.002 113.918 10.084 RESID 32 (T): HA 4.034 4.034 4.137 -0.103 RESID 32 (T): C 178.673 178.673 176.380 2.293 RESID 32 (T): CA 67.526 67.526 66.474 1.052 RESID 32 (T): CB 68.705 68.705 67.993 0.712 RESID 32 (T): H 10.320 10.320 8.052 2.268 RESID 33 (A): N 125.616 125.616 123.879 1.737 RESID 33 (A): HA 4.092 4.092 4.323 -0.231 RESID 33 (A): C 179.174 179.174 179.493 -0.319 RESID 33 (A): CA 55.972 55.972 55.162 0.810 RESID 33 (A): CB 18.414 18.414 18.296 0.118 RESID 33 (A): H 9.311 9.311 7.879 1.432 RESID 34 (E): N 117.376 117.376 118.866 -1.490 RESID 34 (E): HA 4.556 4.556 4.112 0.444 RESID 34 (E): C 178.418 178.418 178.761 -0.343 RESID 34 (E): CA 58.238 58.238 58.665 -0.427 RESID 34 (E): CB 28.181 28.181 29.606 -1.425 RESID 34 (E): H 8.069 8.069 8.127 -0.058 RESID 35 (N): N 115.722 115.722 119.128 -3.406 RESID 35 (N): HA 4.108 4.108 4.357 -0.249 RESID 35 (N): C 175.568 175.568 177.324 -1.756 RESID 35 (N): CA 56.768 56.768 56.136 0.632 RESID 35 (N): CB 39.644 39.644 38.410 1.234 RESID 35 (N): H 7.193 7.193 8.196 -1.003 RESID 36 (F): N 117.929 117.929 120.894 -2.965 RESID 36 (F): HA 4.158 4.158 4.005 0.153 RESID 36 (F): C 179.707 179.707 177.187 2.520 RESID 36 (F): CA 61.589 61.589 61.180 0.409 RESID 36 (F): CB 39.948 39.948 38.982 0.966 RESID 36 (F): H 7.065 7.065 7.749 -0.684 RESID 37 (R): N 121.048 121.048 120.238 0.810 RESID 37 (R): HA 3.685 3.685 3.876 -0.191 RESID 37 (R): C 179.000 179.000 178.118 0.882 RESID 37 (R): CA 60.515 60.515 59.691 0.824 RESID 37 (R): CB 29.880 29.880 30.199 -0.319 RESID 37 (R): H 8.975 8.975 8.158 0.817 RESID 38 (A): N 119.232 119.232 121.824 -2.592 RESID 38 (A): HA 4.126 4.126 4.176 -0.050 RESID 38 (A): C 183.365 183.365 180.386 2.979 RESID 38 (A): CA 54.477 54.477 54.736 -0.259 RESID 38 (A): CB 18.405 18.405 18.443 -0.038 RESID 38 (A): H 8.741 8.741 7.753 0.988 RESID 39 (L): N 120.723 120.723 118.575 2.148 RESID 39 (L): HA 3.800 3.800 4.124 -0.324 RESID 39 (L): C 180.481 180.481 179.273 1.208 RESID 39 (L): CA 57.268 57.268 58.078 -0.810 RESID 39 (L): CB 41.218 41.218 41.877 -0.659 RESID 39 (L): H 8.212 8.212 8.244 -0.032 RESID 40 (S): N 119.210 119.210 114.078 5.132 RESID 40 (S): HA 4.341 4.341 4.384 -0.043 RESID 40 (S): C 175.380 175.380 176.945 -1.565 RESID 40 (S): CA 62.924 62.924 61.779 1.145 RESID 40 (S): CB 62.992 62.992 63.213 -0.221 RESID 40 (S): H 7.938 7.938 7.965 -0.027 RESID 41 (T): N 108.556 108.556 112.578 -4.022 RESID 41 (T): HA 4.508 4.508 4.256 0.252 RESID 41 (T): C 179.088 179.088 176.380 2.708 RESID 41 (T): CA 62.492 62.492 63.695 -1.203 RESID 41 (T): CB 69.663 69.663 69.576 0.087 RESID 41 (T): H 8.017 8.017 8.223 -0.206 RESID 42 (G): N 108.433 108.433 110.540 -2.107 RESID 42 (G): C 178.676 178.676 175.965 2.711 RESID 42 (G): CA 45.840 45.840 45.454 0.386 RESID 42 (G): H 7.621 7.621 7.837 -0.216 RESID 43 (E): N 118.777 118.777 120.707 -1.930 RESID 43 (E): HA 4.171 4.171 4.118 0.053 RESID 43 (E): C 177.458 177.458 177.356 0.102 RESID 43 (E): CA 58.580 58.580 58.069 0.511 RESID 43 (E): H 8.049 8.049 8.085 -0.036 RESID 44 (K): N 118.526 118.526 115.841 2.685 RESID 44 (K): HA 4.342 4.342 4.380 -0.038 RESID 44 (K): C 177.590 177.590 176.377 1.213 RESID 44 (K): CA 54.405 54.405 54.499 -0.094 RESID 44 (K): CB 30.488 30.488 32.541 -2.053 RESID 44 (K): H 9.123 9.123 7.328 1.795 RESID 45 (G): N 105.553 105.553 107.816 -2.263 RESID 45 (G): C 173.518 173.518 175.163 -1.645 RESID 45 (G): CA 44.612 44.612 45.771 -1.159 RESID 45 (G): H 7.970 7.970 7.679 0.291 RESID 46 (F): N 113.753 113.753 121.193 -7.440 RESID 46 (F): HA 4.678 4.678 4.107 0.571 RESID 46 (F): C 173.684 173.684 176.777 -3.093 RESID 46 (F): CA 54.077 54.077 57.522 -3.445 RESID 46 (F): CB 39.658 39.658 38.611 1.047 RESID 46 (F): H 6.469 6.469 7.281 -0.812 RESID 47 (G): N 104.722 104.722 106.104 -1.382 RESID 47 (G): C 172.446 172.446 174.816 -2.370 RESID 47 (G): CA 45.601 45.601 45.542 0.059 RESID 47 (G): H 7.756 7.756 8.047 -0.291 RESID 48 (Y): N 113.796 113.796 120.220 -6.424 RESID 48 (Y): HA 4.270 4.270 4.224 0.046 RESID 48 (Y): C 178.924 178.924 176.010 2.914 RESID 48 (Y): CA 57.365 57.365 58.832 -1.467 RESID 48 (Y): CB 38.832 38.832 37.129 1.704 RESID 48 (Y): H 6.948 6.948 8.117 -1.169 RESID 49 (K): N 124.858 124.858 125.264 -0.406 RESID 49 (K): HA 3.655 3.655 4.446 -0.791 RESID 49 (K): C 178.388 178.388 176.997 1.391 RESID 49 (K): CA 61.018 61.018 54.907 6.111 RESID 49 (K): CB 31.484 31.484 33.709 -2.225 RESID 49 (K): H 8.493 8.493 7.826 0.667 RESID 50 (G): N 117.833 117.833 115.679 2.154 RESID 50 (G): C 175.259 175.259 174.456 0.803 RESID 50 (G): CA 45.495 45.495 45.372 0.123 RESID 50 (G): H 9.509 9.509 8.569 0.940 RESID 51 (S): N 116.413 116.413 115.947 0.466 RESID 51 (S): HA 4.516 4.516 4.541 -0.025 RESID 51 (S): C 172.808 172.808 175.398 -2.590 RESID 51 (S): CA 59.043 59.043 58.267 0.776 RESID 51 (S): CB 63.781 63.781 63.619 0.162 RESID 51 (S): H 8.436 8.436 7.838 0.598 RESID 52 (C): N 115.156 115.156 125.626 -10.470 RESID 52 (C): HA 5.932 5.932 5.133 0.799 RESID 52 (C): C 177.437 177.437 175.034 2.403 RESID 52 (C): CA 55.998 55.998 56.530 -0.532 RESID 52 (C): CB 31.953 31.953 28.888 3.065 RESID 52 (C): H 9.875 9.875 8.420 1.455 RESID 53 (F): N 123.068 123.068 125.262 -2.194 RESID 53 (F): HA 4.899 4.899 4.536 0.363 RESID 53 (F): C 175.886 175.886 176.349 -0.463 RESID 53 (F): CA 58.389 58.389 57.316 1.073 RESID 53 (F): CB 39.535 39.535 36.301 3.234 RESID 53 (F): H 8.732 8.732 9.382 -0.650 RESID 54 (H): N 120.227 120.227 119.220 1.007 RESID 54 (H): HA 4.763 4.763 4.515 0.248 RESID 54 (H): C 176.409 176.409 175.114 1.295 RESID 54 (H): CA 57.323 57.323 57.518 -0.195 RESID 54 (H): CB 31.542 31.542 30.452 1.090 RESID 54 (H): H 7.696 7.696 7.856 -0.160 RESID 55 (R): N 123.202 123.202 120.812 2.390 RESID 55 (R): HA 5.118 5.118 5.499 -0.381 RESID 55 (R): C 174.511 174.511 173.981 0.530 RESID 55 (R): CA 54.913 54.913 54.725 0.188 RESID 55 (R): CB 33.805 33.805 31.299 2.506 RESID 55 (R): H 7.089 7.089 7.010 0.079 RESID 56 (I): N 126.621 126.621 125.847 0.774 RESID 56 (I): HA 4.659 4.659 4.762 -0.103 RESID 56 (I): C 174.633 174.633 174.180 0.453 RESID 56 (I): CA 61.585 61.585 60.315 1.270 RESID 56 (I): CB 41.452 41.452 42.114 -0.662 RESID 56 (I): H 9.201 9.201 8.366 0.835 RESID 57 (I): N 127.965 127.965 123.647 4.318 RESID 57 (I): HA 5.248 5.248 5.059 0.189 RESID 57 (I): CA 57.685 57.685 57.808 -0.123 RESID 57 (I): CB 40.236 40.236 42.120 -1.884 RESID 57 (I): H 8.753 8.753 9.107 -0.354 RESID 58 (P): HA 4.382 4.382 4.549 -0.167 RESID 58 (P): C 178.669 178.669 177.584 1.085 RESID 58 (P): CA 63.086 63.086 63.049 0.037 RESID 58 (P): CB 31.996 31.996 32.343 -0.347 RESID 59 (G): N 114.176 114.176 110.152 4.024 RESID 59 (G): C 173.281 173.281 173.707 -0.426 RESID 59 (G): CA 45.259 45.259 46.046 -0.787 RESID 59 (G): H 9.752 9.752 8.262 1.490 RESID 60 (F): N 119.241 119.241 118.521 0.720 RESID 60 (F): HA 5.153 5.153 4.951 0.202 RESID 60 (F): C 174.401 174.401 173.044 1.357 RESID 60 (F): CA 56.867 56.867 57.826 -0.959 RESID 60 (F): CB 39.954 39.954 41.949 -1.995 RESID 60 (F): H 8.196 8.196 8.107 0.089 RESID 61 (M): N 111.262 111.262 116.908 -5.646 RESID 61 (M): HA 5.369 5.369 4.915 0.454 RESID 61 (M): C 175.163 175.163 173.031 2.132 RESID 61 (M): CA 55.062 55.062 55.519 -0.457 RESID 61 (M): CB 35.010 35.010 36.221 -1.211 RESID 61 (M): H 8.128 8.128 8.453 -0.325 RESID 62 (C): N 114.848 114.848 122.146 -7.298 RESID 62 (C): HA 4.941 4.941 4.976 -0.035 RESID 62 (C): C 174.075 174.075 173.198 0.877 RESID 62 (C): CA 57.485 57.485 56.484 1.001 RESID 62 (C): CB 30.392 30.392 29.077 1.315 RESID 62 (C): H 8.501 8.501 8.823 -0.322 RESID 63 (Q): N 126.854 126.854 126.874 -0.020 RESID 63 (Q): HA 5.410 5.410 4.804 0.606 RESID 63 (Q): C 175.024 175.024 174.818 0.206 RESID 63 (Q): CA 54.691 54.691 54.236 0.455 RESID 63 (Q): CB 30.529 30.529 31.770 -1.242 RESID 63 (Q): H 9.671 9.671 8.919 0.752 RESID 64 (G): N 110.745 110.745 112.391 -1.646 RESID 64 (G): C 174.113 174.113 172.099 2.014 RESID 64 (G): CA 44.788 44.788 43.029 1.759 RESID 64 (G): H 7.401 7.401 8.170 -0.769 RESID 65 (G): N 105.815 105.815 108.801 -2.986 RESID 65 (G): C 176.175 176.175 172.079 4.096 RESID 65 (G): CA 46.659 46.659 45.419 1.240 RESID 65 (G): H 9.265 9.265 7.699 1.566 RESID 66 (D): N 123.911 123.911 124.379 -0.468 RESID 66 (D): HA 4.337 4.337 4.801 -0.464 RESID 66 (D): C 177.105 177.105 176.943 0.162 RESID 66 (D): CA 51.592 51.592 52.769 -1.177 RESID 66 (D): CB 38.926 38.926 43.629 -4.703 RESID 66 (D): H 9.950 9.950 7.902 2.048 RESID 67 (F): N 116.285 116.285 121.064 -4.779 RESID 67 (F): HA 4.655 4.655 4.314 0.341 RESID 67 (F): C 175.240 175.240 176.155 -0.915 RESID 67 (F): CA 55.683 55.683 60.768 -5.085 RESID 67 (F): CB 39.480 39.480 39.514 -0.034 RESID 67 (F): H 6.660 6.660 8.894 -2.234 RESID 68 (T): N 109.280 109.280 118.353 -9.073 RESID 68 (T): HA 4.692 4.692 4.091 0.601 RESID 68 (T): C 176.514 176.514 174.371 2.143 RESID 68 (T): CA 61.962 61.962 64.879 -2.917 RESID 68 (T): CB 68.922 68.922 68.561 0.361 RESID 68 (T): H 7.400 7.400 7.995 -0.595 RESID 69 (R): N 122.125 122.125 121.354 0.771 RESID 69 (R): HA 4.421 4.421 3.716 0.705 RESID 69 (R): CA 55.265 55.265 57.495 -2.231 RESID 69 (R): CB 31.727 31.727 27.614 4.113 RESID 69 (R): H 8.719 8.719 8.901 -0.182 RESID 70 (H): N 111.574 111.574 116.751 -5.177 RESID 70 (H): HA 4.451 4.451 4.249 0.202 RESID 70 (H): C 175.306 175.306 175.539 -0.233 RESID 70 (H): CA 57.193 57.193 58.058 -0.865 RESID 70 (H): CB 28.587 28.587 29.206 -0.619 RESID 70 (H): H 6.865 6.865 7.727 -0.862 RESID 71 (N): N 112.710 112.710 118.363 -5.653 RESID 71 (N): HA 4.673 4.673 4.353 0.320 RESID 71 (N): C 176.752 176.752 175.421 1.331 RESID 71 (N): CA 52.366 52.366 53.258 -0.892 RESID 71 (N): CB 39.036 39.036 36.630 2.406 RESID 71 (N): H 7.594 7.594 7.552 0.042 RESID 72 (G): N 110.452 110.452 111.766 -1.314 RESID 72 (G): C 176.669 176.669 174.073 2.596 RESID 72 (G): CA 44.887 44.887 45.765 -0.878 RESID 72 (G): H 9.642 9.642 8.232 1.410 RESID 73 (T): N 112.024 112.024 115.049 -3.025 RESID 73 (T): HA 4.541 4.541 4.477 0.064 RESID 73 (T): C 176.905 176.905 173.439 3.466 RESID 73 (T): CA 62.235 62.235 61.849 0.386 RESID 73 (T): CB 70.677 70.677 70.957 -0.280 RESID 73 (T): H 7.967 7.967 7.658 0.309 RESID 74 (G): N 113.872 113.872 109.506 4.366 RESID 74 (G): C 176.149 176.149 174.099 2.050 RESID 74 (G): CA 45.126 45.126 45.444 -0.318 RESID 74 (G): H 8.711 8.711 7.751 0.960 RESID 75 (G): N 109.032 109.032 105.550 3.482 RESID 75 (G): C 173.012 173.012 173.853 -0.841 RESID 75 (G): CA 43.371 43.371 44.492 -1.121 RESID 75 (G): H 8.117 8.117 7.566 0.551 RESID 76 (K): N 115.705 115.705 119.990 -4.285 RESID 76 (K): HA 4.623 4.623 4.522 0.101 RESID 76 (K): C 173.512 173.512 176.567 -3.055 RESID 76 (K): CA 55.975 55.975 56.169 -0.194 RESID 76 (K): CB 34.648 34.648 33.017 1.631 RESID 76 (K): H 7.034 7.034 7.652 -0.618 RESID 77 (S): N 114.354 114.354 114.748 -0.394 RESID 77 (S): HA 5.240 5.240 4.610 0.630 RESID 77 (S): C 176.746 176.746 174.860 1.886 RESID 77 (S): CA 57.077 57.077 57.413 -0.336 RESID 77 (S): CB 69.863 69.863 65.775 4.088 RESID 77 (S): H 7.793 7.793 8.148 -0.355 RESID 78 (I): N 111.394 111.394 113.404 -2.010 RESID 78 (I): HA 4.208 4.208 4.445 -0.237 RESID 78 (I): C 176.973 176.973 175.630 1.343 RESID 78 (I): CA 63.675 63.675 62.300 1.375 RESID 78 (I): CB 37.434 37.434 38.462 -1.028 RESID 78 (I): H 8.584 8.584 8.314 0.270 RESID 79 (Y): N 120.757 120.757 118.391 2.366 RESID 79 (Y): HA 4.718 4.718 4.501 0.217 RESID 79 (Y): C 176.316 176.316 176.211 0.105 RESID 79 (Y): CA 56.216 56.216 58.625 -2.409 RESID 79 (Y): CB 38.891 38.891 39.042 -0.151 RESID 79 (Y): H 8.058 8.058 7.780 0.278 RESID 80 (G): N 106.521 106.521 106.766 -0.245 RESID 80 (G): CA 46.021 46.021 45.209 0.812 RESID 80 (G): H 7.152 7.152 7.503 -0.351 RESID 81 (E): N 122.638 122.638 119.801 2.837 RESID 81 (E): HA 4.008 4.008 4.058 -0.050 RESID 81 (E): C 176.729 176.729 175.531 1.198 RESID 81 (E): CA 60.602 60.602 59.068 1.534 RESID 81 (E): CB 29.927 29.927 29.736 0.191 RESID 81 (E): H 8.884 8.884 8.515 0.369 RESID 82 (K): N 112.369 112.369 111.782 0.587 RESID 82 (K): HA 5.577 5.577 4.426 1.151 RESID 82 (K): C 176.495 176.495 174.637 1.858 RESID 82 (K): CA 53.906 53.906 55.743 -1.837 RESID 82 (K): CB 36.614 36.614 34.530 2.084 RESID 82 (K): H 7.845 7.845 7.475 0.370 RESID 83 (F): N 116.638 116.638 114.449 2.189 RESID 83 (F): HA 5.000 5.000 5.094 -0.094 RESID 83 (F): C 174.501 174.501 172.980 1.521 RESID 83 (F): CA 56.032 56.032 56.278 -0.246 RESID 83 (F): CB 41.258 41.258 41.950 -0.692 RESID 83 (F): H 9.184 9.184 8.699 0.485 RESID 84 (E): N 119.642 119.642 118.252 1.390 RESID 84 (E): HA 3.862 3.862 4.400 -0.538 RESID 84 (E): C 177.248 177.248 175.309 1.939 RESID 84 (E): CA 56.452 56.452 54.840 1.612 RESID 84 (E): CB 29.329 29.329 30.997 -1.668 RESID 84 (E): H 9.294 9.294 8.375 0.919 RESID 85 (D): N 118.870 118.870 121.244 -2.374 RESID 85 (D): HA 4.285 4.285 4.582 -0.297 RESID 85 (D): C 177.100 177.100 176.587 0.513 RESID 85 (D): CA 54.486 54.486 54.956 -0.470 RESID 85 (D): CB 40.954 40.954 41.128 -0.174 RESID 85 (D): H 8.609 8.609 8.422 0.187 RESID 86 (E): N 131.636 131.636 125.881 5.755 RESID 86 (E): HA 3.851 3.851 4.062 -0.211 RESID 86 (E): C 177.266 177.266 175.804 1.462 RESID 86 (E): CA 60.354 60.354 58.847 1.507 RESID 86 (E): CB 31.877 31.877 30.277 1.600 RESID 86 (E): H 9.474 9.474 8.800 0.674 RESID 87 (N): N 106.916 106.916 112.115 -5.199 RESID 87 (N): HA 4.187 4.187 4.479 -0.292 RESID 87 (N): C 171.751 171.751 173.040 -1.289 RESID 87 (N): CA 52.828 52.828 51.835 0.993 RESID 87 (N): CB 39.490 39.490 39.534 -0.044 RESID 87 (N): H 7.084 7.084 7.596 -0.512 RESID 88 (F): N 113.116 113.116 115.176 -2.060 RESID 88 (F): HA 5.964 5.964 4.933 1.031 RESID 88 (F): C 178.688 178.688 175.368 3.320 RESID 88 (F): CA 55.847 55.847 56.529 -0.682 RESID 88 (F): CB 38.876 38.876 39.288 -0.412 RESID 88 (F): H 8.356 8.356 8.367 -0.011 RESID 89 (I): N 119.794 119.794 119.568 0.226 RESID 89 (I): HA 3.726 3.726 3.933 -0.207 RESID 89 (I): C 178.596 178.596 176.107 2.489 RESID 89 (I): CA 64.996 64.996 63.750 1.246 RESID 89 (I): CB 39.000 39.000 38.380 0.620 RESID 89 (I): H 8.314 8.314 7.528 0.786 RESID 90 (L): N 117.361 117.361 119.379 -2.018 RESID 90 (L): HA 4.516 4.516 4.194 0.322 RESID 90 (L): C 177.345 177.345 175.570 1.775 RESID 90 (L): CA 54.196 54.196 54.265 -0.069 RESID 90 (L): CB 42.100 42.100 41.934 0.166 RESID 90 (L): H 7.777 7.777 7.948 -0.171 RESID 91 (K): N 119.096 119.096 119.965 -0.869 RESID 91 (K): HA 4.635 4.635 4.564 0.071 RESID 91 (K): C 177.296 177.296 176.452 0.844 RESID 91 (K): CA 54.689 54.689 55.168 -0.479 RESID 91 (K): CB 34.841 34.841 36.023 -1.182 RESID 91 (K): H 8.086 8.086 8.280 -0.194 RESID 92 (H): N 122.578 122.578 120.529 2.049 RESID 92 (H): HA 4.408 4.408 4.677 -0.269 RESID 92 (H): C 178.794 178.794 175.297 3.497 RESID 92 (H): CA 56.886 56.886 55.405 1.481 RESID 92 (H): CB 26.041 26.041 27.515 -1.474 RESID 92 (H): H 10.736 10.736 8.806 1.930 RESID 93 (T): N 110.479 110.479 110.185 0.294 RESID 93 (T): HA 4.056 4.056 4.300 -0.244 RESID 93 (T): C 176.456 176.456 174.747 1.709 RESID 93 (T): CA 63.324 63.324 62.458 0.866 RESID 93 (T): CB 69.416 69.416 69.603 -0.187 RESID 93 (T): H 7.315 7.315 7.515 -0.200 RESID 94 (G): N 107.272 107.272 109.405 -2.133 RESID 94 (G): C 178.117 178.117 171.734 6.383 RESID 94 (G): H 7.530 7.530 7.532 -0.002 RESID 95 (P): HA 3.856 3.856 4.411 -0.555 RESID 95 (P): CA 62.687 62.687 62.661 0.026 RESID 95 (P): CB 32.137 32.137 32.925 -0.788 RESID 96 (G): N 110.210 110.210 109.241 0.969 RESID 96 (G): C 174.025 174.025 174.798 -0.773 RESID 96 (G): CA 45.068 45.068 45.625 -0.557 RESID 96 (G): H 9.305 9.305 8.419 0.886 RESID 97 (I): N 121.517 121.517 122.235 -0.718 RESID 97 (I): HA 4.173 4.173 4.002 0.171 RESID 97 (I): C 174.196 174.196 175.016 -0.820 RESID 97 (I): CA 59.398 59.398 60.047 -0.649 RESID 97 (I): CB 37.922 37.922 35.923 1.999 RESID 97 (I): H 6.826 6.826 7.796 -0.970 RESID 98 (L): N 128.948 128.948 131.874 -2.926 RESID 98 (L): HA 5.010 5.010 4.629 0.381 RESID 98 (L): C 175.316 175.316 175.680 -0.364 RESID 98 (L): CA 53.350 53.350 54.344 -0.994 RESID 98 (L): CB 43.813 43.813 41.478 2.335 RESID 98 (L): H 7.907 7.907 8.153 -0.246 RESID 99 (S): N 118.834 118.834 117.328 1.506 RESID 99 (S): HA 5.346 5.346 4.861 0.485 RESID 99 (S): C 175.732 175.732 173.154 2.578 RESID 99 (S): CA 55.011 55.011 56.185 -1.174 RESID 99 (S): CB 65.370 65.370 65.987 -0.617 RESID 99 (S): H 8.307 8.307 8.401 -0.094 RESID 100 (M): N 123.079 123.079 121.660 1.419 RESID 100 (M): HA 5.338 5.338 4.698 0.640 RESID 100 (M): C 178.920 178.920 176.144 2.776 RESID 100 (M): CA 53.853 53.853 56.035 -2.182 RESID 100 (M): H 8.563 8.563 9.248 -0.685 RESID 101 (A): N 126.225 126.225 125.703 0.522 RESID 101 (A): HA 4.362 4.362 4.775 -0.413 RESID 101 (A): C 176.471 176.471 175.823 0.648 RESID 101 (A): CA 51.743 51.743 52.591 -0.848 RESID 101 (A): CB 19.619 19.619 20.278 -0.659 RESID 101 (A): H 8.114 8.114 8.153 -0.039 RESID 102 (N): N 113.398 113.398 116.703 -3.305 RESID 102 (N): HA 4.647 4.647 4.807 -0.160 RESID 102 (N): C 174.740 174.740 173.554 1.186 RESID 102 (N): CA 54.102 54.102 52.496 1.605 RESID 102 (N): CB 40.597 40.597 40.304 0.293 RESID 102 (N): H 8.062 8.062 8.192 -0.130 RESID 103 (A): N 123.487 123.487 121.944 1.543 RESID 103 (A): HA 4.868 4.868 4.570 0.298 RESID 103 (A): C 177.823 177.823 176.325 1.498 RESID 103 (A): CA 50.380 50.380 52.586 -2.205 RESID 103 (A): CB 19.295 19.295 19.350 -0.055 RESID 103 (A): H 8.822 8.822 8.566 0.256 RESID 104 (G): N 109.271 109.271 107.403 1.868 RESID 104 (G): CA 43.559 43.559 44.890 -1.331 RESID 104 (G): H 8.181 8.181 7.661 0.520 RESID 105 (P): HA 4.385 4.385 4.667 -0.282 RESID 105 (P): C 177.209 177.209 177.045 0.164 RESID 105 (P): CA 63.976 63.976 63.139 0.837 RESID 105 (P): CB 32.136 32.136 31.999 0.137 RESID 106 (N): N 119.146 119.146 118.169 0.977 RESID 106 (N): HA 4.052 4.052 4.389 -0.337 RESID 106 (N): C 175.857 175.857 175.635 0.222 RESID 106 (N): CA 54.279 54.279 54.870 -0.591 RESID 106 (N): CB 37.248 37.248 38.117 -0.869 RESID 106 (N): H 8.912 8.912 9.019 -0.107 RESID 107 (T): N 110.101 110.101 112.291 -2.190 RESID 107 (T): HA 4.493 4.493 4.327 0.166 RESID 107 (T): C 174.713 174.713 173.498 1.215 RESID 107 (T): CA 60.294 60.294 62.792 -2.498 RESID 107 (T): CB 69.030 69.030 69.382 -0.352 RESID 107 (T): H 10.191 10.191 7.596 2.595 RESID 108 (N): N 120.592 120.592 119.042 1.550 RESID 108 (N): HA 4.210 4.210 4.468 -0.258 RESID 108 (N): C 175.078 175.078 175.751 -0.673 RESID 108 (N): CA 55.287 55.287 53.790 1.497 RESID 108 (N): CB 39.036 39.036 39.036 0.000 RESID 108 (N): H 7.410 7.410 7.286 0.124 RESID 109 (G): N 110.835 110.835 108.097 2.738 RESID 109 (G): C 172.087 172.087 173.820 -1.733 RESID 109 (G): CA 45.940 45.940 45.277 0.663 RESID 109 (G): H 9.192 9.192 8.295 0.897 RESID 110 (S): N 117.149 117.149 117.888 -0.739 RESID 110 (S): HA 4.751 4.751 4.768 -0.017 RESID 110 (S): C 177.075 177.075 174.251 2.824 RESID 110 (S): CA 57.526 57.526 56.839 0.687 RESID 110 (S): CB 66.180 66.180 64.487 1.693 RESID 110 (S): H 8.793 8.793 7.308 1.485 RESID 111 (Q): N 124.594 124.594 119.979 4.615 RESID 111 (Q): HA 4.225 4.225 3.897 0.328 RESID 111 (Q): C 179.174 179.174 175.001 4.173 RESID 111 (Q): CA 58.144 58.144 57.583 0.562 RESID 111 (Q): CB 31.558 31.558 28.558 3.000 RESID 111 (Q): H 8.438 8.438 8.731 -0.293 RESID 112 (F): N 118.008 118.008 113.782 4.226 RESID 112 (F): HA 5.806 5.806 5.220 0.586 RESID 112 (F): C 172.840 172.840 173.261 -0.421 RESID 112 (F): CA 55.584 55.584 55.903 -0.319 RESID 112 (F): CB 43.323 43.323 41.938 1.385 RESID 112 (F): H 8.120 8.120 8.223 -0.103 RESID 113 (F): N 116.406 116.406 118.041 -1.635 RESID 113 (F): HA 5.739 5.739 4.991 0.748 RESID 113 (F): C 175.349 175.349 173.942 1.407 RESID 113 (F): CA 54.684 54.684 55.142 -0.458 RESID 113 (F): CB 42.825 42.825 41.184 1.641 RESID 113 (F): H 9.832 9.832 8.689 1.143 RESID 114 (I): N 118.683 118.683 122.840 -4.157 RESID 114 (I): HA 4.842 4.842 4.515 0.327 RESID 114 (I): C 178.414 178.414 175.915 2.499 RESID 114 (I): CA 60.265 60.265 60.103 0.161 RESID 114 (I): CB 40.466 40.466 38.093 2.373 RESID 114 (I): H 9.156 9.156 8.727 0.429 RESID 115 (C): N 125.524 125.524 128.917 -3.393 RESID 115 (C): HA 4.808 4.808 4.358 0.450 RESID 115 (C): C 177.658 177.658 176.509 1.149 RESID 115 (C): CA 60.803 60.803 58.639 2.164 RESID 115 (C): CB 28.723 28.723 25.806 2.917 RESID 115 (C): H 9.616 9.616 8.859 0.757 RESID 116 (T): N 115.801 115.801 118.316 -2.515 RESID 116 (T): HA 4.380 4.380 4.117 0.263 RESID 116 (T): C 178.496 178.496 174.542 3.954 RESID 116 (T): CA 60.844 60.844 64.207 -3.363 RESID 116 (T): CB 66.730 66.730 68.989 -2.259 RESID 116 (T): H 8.990 8.990 8.417 0.573 RESID 117 (A): N 122.356 122.356 124.066 -1.710 RESID 117 (A): HA 4.420 4.420 4.638 -0.218 RESID 117 (A): C 176.114 176.114 175.354 0.760 RESID 117 (A): CA 50.668 50.668 50.472 0.196 RESID 117 (A): CB 22.795 22.795 21.090 1.705 RESID 117 (A): H 7.641 7.641 7.359 0.282 RESID 118 (K): N 119.855 119.855 119.485 0.370 RESID 118 (K): HA 3.840 3.840 4.319 -0.479 RESID 118 (K): C 177.211 177.211 176.419 0.792 RESID 118 (K): CA 57.913 57.913 55.995 1.918 RESID 118 (K): CB 32.708 32.708 30.741 1.967 RESID 118 (K): H 8.693 8.693 8.456 0.237 RESID 119 (T): N 119.004 119.004 116.975 2.029 RESID 119 (T): HA 3.730 3.730 3.431 0.299 RESID 119 (T): C 177.928 177.928 174.896 3.032 RESID 119 (T): CA 57.301 57.301 61.017 -3.716 RESID 119 (T): CB 68.717 68.717 67.867 0.850 RESID 119 (T): H 7.373 7.373 8.085 -0.712 RESID 120 (E): N 124.713 124.713 124.123 0.590 RESID 120 (E): HA 4.162 4.162 4.309 -0.147 RESID 120 (E): C 178.190 178.190 177.676 0.514 RESID 120 (E): CA 59.334 59.334 58.225 1.109 RESID 120 (E): CB 29.322 29.322 29.085 0.237 RESID 120 (E): H 9.139 9.139 7.832 1.307 RESID 121 (W): N 117.782 117.782 115.923 1.859 RESID 121 (W): HA 4.716 4.716 4.607 0.109 RESID 121 (W): C 177.244 177.244 175.559 1.685 RESID 121 (W): CA 59.748 59.748 56.605 3.143 RESID 121 (W): CB 26.947 26.947 28.513 -1.566 RESID 121 (W): H 7.297 7.297 7.778 -0.481 RESID 122 (L): N 119.806 119.806 118.880 0.926 RESID 122 (L): HA 4.315 4.315 4.224 0.091 RESID 122 (L): C 173.304 173.304 175.908 -2.604 RESID 122 (L): CA 54.543 54.543 53.919 0.624 RESID 122 (L): CB 39.075 39.075 41.177 -2.102 RESID 122 (L): H 7.037 7.037 6.899 0.138 RESID 123 (D): N 122.205 122.205 120.770 1.435 RESID 123 (D): HA 5.222 5.222 4.786 0.436 RESID 123 (D): C 179.276 179.276 177.202 2.074 RESID 123 (D): CA 55.889 55.889 55.018 0.871 RESID 123 (D): CB 39.517 39.517 41.017 -1.500 RESID 123 (D): H 7.643 7.643 7.326 0.317 RESID 124 (G): N 111.205 111.205 111.477 -0.272 RESID 124 (G): C 173.148 173.148 173.973 -0.825 RESID 124 (G): CA 45.114 45.114 45.009 0.105 RESID 124 (G): H 9.550 9.550 8.624 0.926 RESID 125 (K): N 115.408 115.408 120.367 -4.959 RESID 125 (K): HA 4.173 4.173 4.611 -0.438 RESID 125 (K): C 176.351 176.351 175.951 0.400 RESID 125 (K): CA 56.341 56.341 54.833 1.508 RESID 125 (K): CB 35.504 35.504 34.627 0.878 RESID 125 (K): H 7.765 7.765 7.562 0.203 RESID 126 (H): N 119.526 119.526 116.945 2.581 RESID 126 (H): HA 4.863 4.863 4.798 0.065 RESID 126 (H): C 174.784 174.784 175.421 -0.637 RESID 126 (H): CA 54.923 54.923 56.214 -1.291 RESID 126 (H): CB 31.675 31.675 30.504 1.171 RESID 126 (H): H 7.600 7.600 8.447 -0.847 RESID 127 (V): N 125.009 125.009 121.043 3.966 RESID 127 (V): HA 4.307 4.307 4.113 0.194 RESID 127 (V): C 176.442 176.442 175.729 0.713 RESID 127 (V): CA 63.893 63.893 62.356 1.537 RESID 127 (V): CB 33.553 33.553 32.896 0.657 RESID 127 (V): H 8.523 8.523 8.151 0.372 RESID 128 (V): N 133.065 133.065 123.755 9.310 RESID 128 (V): HA 4.176 4.176 3.785 0.391 RESID 128 (V): C 176.113 176.113 175.785 0.328 RESID 128 (V): CA 63.172 63.172 62.609 0.563 RESID 128 (V): CB 31.612 31.612 31.783 -0.171 RESID 128 (V): H 9.474 9.474 7.582 1.892 RESID 129 (F): N 117.892 117.892 118.078 -0.186 RESID 129 (F): HA 5.308 5.308 4.831 0.477 RESID 129 (F): C 173.725 173.725 174.241 -0.516 RESID 129 (F): CA 55.969 55.969 57.051 -1.082 RESID 129 (F): CB 42.581 42.581 41.203 1.378 RESID 129 (F): H 8.138 8.138 8.350 -0.212 RESID 130 (G): N 110.747 110.747 105.916 4.831 RESID 130 (G): C 171.591 171.591 171.640 -0.049 RESID 130 (G): CA 46.505 46.505 45.078 1.427 RESID 130 (G): H 7.356 7.356 7.189 0.167 RESID 131 (K): N 115.453 115.453 119.168 -3.715 RESID 131 (K): HA 5.246 5.246 5.118 0.128 RESID 131 (K): C 176.109 176.109 175.210 0.899 RESID 131 (K): CA 54.887 54.887 55.050 -0.163 RESID 131 (K): CB 36.077 36.077 37.417 -1.340 RESID 131 (K): H 8.390 8.390 8.226 0.164 RESID 132 (V): N 124.311 124.311 125.018 -0.707 RESID 132 (V): HA 3.955 3.955 4.133 -0.178 RESID 132 (V): C 176.489 176.489 176.354 0.135 RESID 132 (V): CA 64.284 64.284 64.126 0.158 RESID 132 (V): CB 32.709 32.709 31.187 1.522 RESID 132 (V): H 9.071 9.071 8.485 0.586 RESID 133 (K): N 131.670 131.670 127.572 4.098 RESID 133 (K): HA 4.483 4.483 4.404 0.079 RESID 133 (K): C 176.283 176.283 176.789 -0.506 RESID 133 (K): CA 56.978 56.978 57.017 -0.039 RESID 133 (K): CB 34.028 34.028 33.700 0.328 RESID 133 (K): H 9.494 9.494 8.563 0.931 RESID 134 (E): N 118.417 118.417 118.653 -0.236 RESID 134 (E): HA 4.639 4.639 4.493 0.146 RESID 134 (E): C 175.925 175.925 175.428 0.497 RESID 134 (E): CA 55.235 55.235 55.490 -0.255 RESID 134 (E): CB 32.909 32.909 32.751 0.158 RESID 134 (E): H 7.571 7.571 7.947 -0.376 RESID 135 (G): N 108.109 108.109 108.961 -0.852 RESID 135 (G): C 178.060 178.060 175.000 3.060 RESID 135 (G): CA 46.195 46.195 45.981 0.214 RESID 135 (G): H 8.695 8.695 8.567 0.128 RESID 136 (M): N 122.582 122.582 119.729 2.853 RESID 136 (M): HA 4.496 4.496 4.116 0.380 RESID 136 (M): C 178.649 178.649 176.900 1.749 RESID 136 (M): CA 56.829 56.829 56.681 0.148 RESID 136 (M): CB 30.215 30.215 32.375 -2.160 RESID 136 (M): H 8.854 8.854 8.278 0.576 RESID 137 (N): N 114.457 114.457 116.902 -2.445 RESID 137 (N): HA 4.504 4.504 4.433 0.071 RESID 137 (N): C 178.441 178.441 177.427 1.014 RESID 137 (N): CA 55.819 55.819 56.511 -0.692 RESID 137 (N): CB 36.016 36.016 37.955 -1.939 RESID 137 (N): H 8.932 8.932 8.498 0.434 RESID 138 (I): N 124.190 124.190 118.834 5.356 RESID 138 (I): HA 3.800 3.800 3.924 -0.124 RESID 138 (I): C 178.595 178.595 177.842 0.753 RESID 138 (I): CA 61.581 61.581 63.224 -1.643 RESID 138 (I): CB 34.468 34.468 36.783 -2.315 RESID 138 (I): H 7.686 7.686 7.898 -0.212 RESID 139 (V): N 121.912 121.912 120.985 0.927 RESID 139 (V): HA 3.879 3.879 3.702 0.177 RESID 139 (V): C 179.051 179.051 178.599 0.452 RESID 139 (V): CA 66.206 66.206 66.685 -0.479 RESID 139 (V): CB 31.195 31.195 31.388 -0.193 RESID 139 (V): H 7.286 7.286 7.724 -0.438 RESID 140 (E): N 117.357 117.357 119.210 -1.853 RESID 140 (E): HA 4.095 4.095 4.091 0.004 RESID 140 (E): C 180.486 180.486 178.659 1.827 RESID 140 (E): CA 59.336 59.336 58.881 0.455 RESID 140 (E): CB 30.199 30.199 29.456 0.744 RESID 140 (E): H 8.309 8.309 7.986 0.323 RESID 141 (A): N 121.133 121.133 122.490 -1.357 RESID 141 (A): HA 4.118 4.118 4.064 0.054 RESID 141 (A): C 181.524 181.524 179.427 2.097 RESID 141 (A): CA 54.771 54.771 55.004 -0.233 RESID 141 (A): CB 18.207 18.207 18.515 -0.307 RESID 141 (A): H 7.539 7.539 7.782 -0.243 RESID 142 (M): N 117.513 117.513 115.522 1.991 RESID 142 (M): HA 3.993 3.993 4.586 -0.593 RESID 142 (M): C 178.862 178.862 178.606 0.256 RESID 142 (M): CA 59.678 59.678 58.497 1.181 RESID 142 (M): CB 33.723 33.723 32.342 1.381 RESID 142 (M): H 8.284 8.284 8.140 0.144 RESID 143 (E): N 116.365 116.365 120.997 -4.632 RESID 143 (E): HA 3.772 3.772 4.017 -0.245 RESID 143 (E): C 179.051 179.051 178.709 0.342 RESID 143 (E): CA 59.345 59.345 59.653 -0.308 RESID 143 (E): CB 30.470 30.470 29.458 1.012 RESID 143 (E): H 7.853 7.853 8.053 -0.200 RESID 144 (R): N 114.753 114.753 116.726 -1.973 RESID 144 (R): HA 3.978 3.978 4.051 -0.073 RESID 144 (R): C 178.222 178.222 177.639 0.583 RESID 144 (R): CA 57.669 57.669 58.103 -0.434 RESID 144 (R): CB 29.523 29.523 29.916 -0.393 RESID 144 (R): H 7.082 7.082 7.456 -0.374 RESID 145 (F): N 115.388 115.388 116.686 -1.298 RESID 145 (F): HA 4.851 4.851 4.550 0.301 RESID 145 (F): C 176.868 176.868 175.390 1.478 RESID 145 (F): CA 57.717 57.717 58.123 -0.406 RESID 145 (F): CB 38.998 38.998 38.875 0.123 RESID 145 (F): H 7.651 7.651 7.306 0.345 RESID 146 (G): N 104.842 104.842 106.535 -1.693 RESID 146 (G): C 172.946 172.946 173.675 -0.729 RESID 146 (G): CA 44.065 44.065 44.098 -0.033 RESID 146 (G): H 7.551 7.551 7.504 0.047 RESID 147 (S): N 110.079 110.079 113.494 -3.415 RESID 147 (S): HA 4.813 4.813 4.824 -0.011 RESID 147 (S): C 176.384 176.384 175.407 0.977 RESID 147 (S): CA 58.165 58.165 57.025 1.141 RESID 147 (S): CB 65.804 65.804 66.599 -0.795 RESID 147 (S): H 8.229 8.229 8.060 0.169 RESID 148 (R): N 120.299 120.299 121.978 -1.679 RESID 148 (R): HA 4.221 4.221 4.106 0.115 RESID 148 (R): C 177.709 177.709 176.660 1.049 RESID 148 (R): CA 59.810 59.810 58.618 1.192 RESID 148 (R): CB 29.896 29.896 29.925 -0.029 RESID 148 (R): H 8.850 8.850 8.823 0.027 RESID 149 (N): N 111.689 111.689 113.719 -2.030 RESID 149 (N): HA 4.901 4.901 4.654 0.247 RESID 149 (N): C 177.708 177.708 176.196 1.512 RESID 149 (N): CA 52.305 52.305 53.047 -0.743 RESID 149 (N): CB 38.477 38.477 37.992 0.485 RESID 149 (N): H 7.891 7.891 8.079 -0.188 RESID 150 (G): N 110.138 110.138 107.979 2.159 RESID 150 (G): C 174.368 174.368 173.164 1.204 RESID 150 (G): CA 45.257 45.257 44.868 0.389 RESID 150 (G): H 8.087 8.087 8.152 -0.065 RESID 151 (K): N 119.859 119.859 122.965 -3.106 RESID 151 (K): HA 4.466 4.466 4.666 -0.200 RESID 151 (K): C 179.533 179.533 175.648 3.885 RESID 151 (K): CA 57.088 57.088 55.379 1.710 RESID 151 (K): CB 32.435 32.435 33.784 -1.349 RESID 151 (K): H 7.534 7.534 7.823 -0.289 RESID 152 (T): N 116.442 116.442 124.701 -8.259 RESID 152 (T): HA 5.579 5.579 4.536 1.043 RESID 152 (T): C 176.969 176.969 174.536 2.433 RESID 152 (T): CA 60.097 60.097 62.773 -2.676 RESID 152 (T): CB 71.324 71.324 69.217 2.107 RESID 152 (T): H 8.837 8.837 8.139 0.698 RESID 153 (S): N 117.113 117.113 122.676 -5.563 RESID 153 (S): HA 4.574 4.574 4.234 0.340 RESID 153 (S): C 175.737 175.737 174.816 0.921 RESID 153 (S): CA 58.222 58.222 61.202 -2.980 RESID 153 (S): CB 63.922 63.922 63.474 0.448 RESID 153 (S): H 9.424 9.424 8.761 0.663 RESID 154 (K): N 119.347 119.347 118.958 0.389 RESID 154 (K): HA 4.594 4.594 4.350 0.244 RESID 154 (K): C 175.436 175.436 175.893 -0.457 RESID 154 (K): CA 54.578 54.578 53.704 0.874 RESID 154 (K): CB 38.443 38.443 33.773 4.670 RESID 154 (K): H 7.566 7.566 7.459 0.107 RESID 155 (K): N 121.869 121.869 123.458 -1.589 RESID 155 (K): HA 4.348 4.348 4.433 -0.085 RESID 155 (K): C 176.946 176.946 175.485 1.461 RESID 155 (K): CA 56.325 56.325 55.094 1.231 RESID 155 (K): CB 32.136 32.136 30.908 1.228 RESID 155 (K): H 8.820 8.820 8.635 0.185 RESID 156 (I): N 134.145 134.145 128.206 5.939 RESID 156 (I): HA 5.134 5.134 5.074 0.060 RESID 156 (I): C 177.451 177.451 175.653 1.798 RESID 156 (I): CA 59.538 59.538 60.659 -1.121 RESID 156 (I): CB 37.167 37.167 38.295 -1.128 RESID 156 (I): H 9.609 9.609 8.115 1.494 RESID 157 (T): N 117.447 117.447 118.730 -1.283 RESID 157 (T): HA 5.311 5.311 5.236 0.075 RESID 157 (T): C 174.572 174.572 174.227 0.345 RESID 157 (T): CA 59.679 59.679 59.065 0.614 RESID 157 (T): CB 72.708 72.708 71.978 0.730 RESID 157 (T): H 9.281 9.281 8.961 0.320 RESID 158 (I): N 121.950 121.950 122.978 -1.028 RESID 158 (I): HA 4.293 4.293 4.447 -0.154 RESID 158 (I): C 175.631 175.631 176.842 -1.211 RESID 158 (I): CA 60.992 60.992 61.877 -0.885 RESID 158 (I): CB 36.826 36.826 36.256 0.570 RESID 158 (I): H 8.624 8.624 8.252 0.372 RESID 159 (A): N 132.727 132.727 131.064 1.663 RESID 159 (A): HA 4.179 4.179 4.088 0.091 RESID 159 (A): C 179.489 179.489 177.228 2.261 RESID 159 (A): CA 54.243 54.243 54.723 -0.480 RESID 159 (A): CB 18.804 18.804 19.306 -0.502 RESID 159 (A): H 8.910 8.910 8.600 0.310 RESID 160 (D): N 111.561 111.561 111.948 -0.387 RESID 160 (D): HA 4.937 4.937 4.986 -0.049 RESID 160 (D): C 173.920 173.920 174.316 -0.396 RESID 160 (D): CA 52.873 52.873 53.598 -0.725 RESID 160 (D): CB 43.620 43.620 43.273 0.347 RESID 160 (D): H 8.107 8.107 7.731 0.376 RESID 161 (C): N 116.145 116.145 117.616 -1.471 RESID 161 (C): HA 4.626 4.626 5.847 -1.221 RESID 161 (C): C 173.426 173.426 174.930 -1.504 RESID 161 (C): CA 55.518 55.518 57.162 -1.644 RESID 161 (C): CB 31.463 31.463 32.315 -0.852 RESID 161 (C): H 8.640 8.640 8.720 -0.080 RESID 162 (G): N 104.114 104.114 107.931 -3.817 RESID 162 (G): C 171.116 171.116 173.419 -2.303 RESID 162 (G): CA 45.436 45.436 45.001 0.435 RESID 162 (G): H 6.889 6.889 8.349 -1.460 RESID 163 (Q): N 121.022 121.022 119.635 1.387 RESID 163 (Q): HA 5.150 5.150 4.208 0.942 RESID 163 (Q): C 176.548 176.548 174.991 1.557 RESID 163 (Q): CA 54.794 54.794 56.111 -1.317 RESID 163 (Q): CB 30.765 30.765 28.933 1.832 RESID 163 (Q): H 9.062 9.062 8.149 0.913 RESID 164 (L): N 126.034 126.034 128.711 -2.677 RESID 164 (L): HA 4.641 4.641 4.323 0.318 RESID 164 (L): C 177.108 177.108 176.434 0.674 RESID 164 (L): CA 55.036 55.036 53.759 1.277 RESID 164 (L): CB 43.560 43.560 40.933 2.627 RESID 164 (L): H 8.639 8.639 8.251 0.388 N HA C CA CB H RESID 3 (N): 0.938 -0.180 ----- 0.160 -1.607 0.982 RESID 4 (P): ----- 0.160 0.518 0.498 0.522 ----- RESID 5 (T): -1.697 0.664 1.613 -1.564 0.757 0.628 RESID 6 (V): -3.250 1.070 0.461 -2.144 1.720 0.112 RESID 7 (F): -5.825 0.898 0.298 -0.453 1.069 0.702 RESID 8 (F): -7.385 0.147 2.062 -1.680 -0.857 0.992 RESID 9 (D): 2.534 0.460 1.294 1.044 -2.077 0.493 RESID 10 (I): 0.802 0.685 2.414 -0.699 -0.151 0.448 RESID 11 (A): 2.277 0.202 0.704 0.101 0.654 0.916 RESID 12 (V): -6.145 0.564 1.305 -1.575 0.978 0.738 RESID 13 (D): 2.466 0.130 0.242 0.379 0.489 1.006 RESID 14 (G): -3.008 ----- 0.352 -0.085 ----- 0.556 RESID 15 (E): 0.968 0.210 ----- -0.483 0.987 0.483 RESID 16 (P): ----- -0.120 0.788 0.954 0.799 ----- RESID 17 (L): -1.344 0.479 0.072 -0.289 1.076 0.782 RESID 18 (G): -2.688 ----- -0.376 -0.051 ----- -0.361 RESID 19 (R): 1.130 0.948 1.188 0.089 1.534 -0.024 RESID 20 (V): 2.481 0.354 0.987 -0.626 0.147 1.200 RESID 21 (S): -0.919 0.396 1.099 -1.064 1.478 0.643 RESID 22 (F): -4.453 0.242 0.681 -0.451 0.643 0.911 RESID 23 (E): 2.428 -0.254 0.254 -0.116 -0.825 -0.090 RESID 24 (L): -3.848 -0.011 0.949 -2.422 0.150 -0.648 RESID 25 (F): 2.176 0.461 2.059 -2.390 -0.597 -0.320 RESID 26 (A): 4.524 -0.605 -0.194 0.573 0.466 0.743 RESID 27 (D): -2.096 -0.328 0.990 0.116 -1.695 0.871 RESID 28 (K): -0.401 0.106 0.871 -0.898 0.545 -0.256 RESID 29 (V): -1.619 -0.217 ----- -0.422 0.749 0.294 RESID 30 (P): ----- 0.080 3.245 0.988 -0.623 ----- RESID 31 (K): 5.656 0.092 4.138 0.963 0.468 2.531 RESID 32 (T): 10.084 -0.103 2.293 1.052 0.712 2.268 RESID 33 (A): 1.737 -0.231 -0.319 0.810 0.118 1.432 RESID 34 (E): -1.490 0.444 -0.343 -0.427 -1.425 -0.058 RESID 35 (N): -3.406 -0.249 -1.756 0.632 1.234 -1.003 RESID 36 (F): -2.965 0.153 2.520 0.409 0.966 -0.684 RESID 37 (R): 0.810 -0.191 0.882 0.824 -0.319 0.817 RESID 38 (A): -2.592 -0.050 2.979 -0.259 -0.038 0.988 RESID 39 (L): 2.148 -0.324 1.208 -0.810 -0.659 -0.032 RESID 40 (S): 5.132 -0.043 -1.565 1.145 -0.221 -0.027 RESID 41 (T): -4.022 0.252 2.708 -1.203 0.087 -0.206 RESID 42 (G): -2.107 ----- 2.711 0.386 ----- -0.216 RESID 43 (E): -1.930 0.053 0.102 0.511 ----- -0.036 RESID 44 (K): 2.685 -0.038 1.213 -0.094 -2.053 1.795 RESID 45 (G): -2.263 ----- -1.645 -1.159 ----- 0.291 RESID 46 (F): -7.440 0.571 -3.093 -3.445 1.047 -0.812 RESID 47 (G): -1.382 ----- -2.370 0.059 ----- -0.291 RESID 48 (Y): -6.424 0.046 2.914 -1.467 1.704 -1.169 RESID 49 (K): -0.406 -0.791 1.391 6.111 -2.225 0.667 RESID 50 (G): 2.154 ----- 0.803 0.123 ----- 0.940 RESID 51 (S): 0.466 -0.025 -2.590 0.776 0.162 0.598 RESID 52 (C): -10.470 0.799 2.403 -0.532 3.065 1.455 RESID 53 (F): -2.194 0.363 -0.463 1.073 3.234 -0.650 RESID 54 (H): 1.007 0.248 1.295 -0.195 1.090 -0.160 RESID 55 (R): 2.390 -0.381 0.530 0.188 2.506 0.079 RESID 56 (I): 0.774 -0.103 0.453 1.270 -0.662 0.835 RESID 57 (I): 4.318 0.189 ----- -0.123 -1.884 -0.354 RESID 58 (P): ----- -0.167 1.085 0.037 -0.347 ----- RESID 59 (G): 4.024 ----- -0.426 -0.787 ----- 1.490 RESID 60 (F): 0.720 0.202 1.357 -0.959 -1.995 0.089 RESID 61 (M): -5.646 0.454 2.132 -0.457 -1.211 -0.325 RESID 62 (C): -7.298 -0.035 0.877 1.001 1.315 -0.322 RESID 63 (Q): -0.020 0.606 0.206 0.455 -1.242 0.752 RESID 64 (G): -1.646 ----- 2.014 1.759 ----- -0.769 RESID 65 (G): -2.986 ----- 4.096 1.240 ----- 1.566 RESID 66 (D): -0.468 -0.464 0.162 -1.177 -4.703 2.048 RESID 67 (F): -4.779 0.341 -0.915 -5.085 -0.034 -2.234 RESID 68 (T): -9.073 0.601 2.143 -2.917 0.361 -0.595 RESID 69 (R): 0.771 0.705 ----- -2.231 4.113 -0.182 RESID 70 (H): -5.177 0.202 -0.233 -0.865 -0.619 -0.862 RESID 71 (N): -5.653 0.320 1.331 -0.892 2.406 0.042 RESID 72 (G): -1.314 ----- 2.596 -0.878 ----- 1.410 RESID 73 (T): -3.025 0.064 3.466 0.386 -0.280 0.309 RESID 74 (G): 4.366 ----- 2.050 -0.318 ----- 0.960 RESID 75 (G): 3.482 ----- -0.841 -1.121 ----- 0.551 RESID 76 (K): -4.285 0.101 -3.055 -0.194 1.631 -0.618 RESID 77 (S): -0.394 0.630 1.886 -0.336 4.088 -0.355 RESID 78 (I): -2.010 -0.237 1.343 1.375 -1.028 0.270 RESID 79 (Y): 2.366 0.217 0.105 -2.409 -0.151 0.278 RESID 80 (G): -0.245 ----- ----- 0.812 ----- -0.351 RESID 81 (E): 2.837 -0.050 1.198 1.534 0.191 0.369 RESID 82 (K): 0.587 1.151 1.858 -1.837 2.084 0.370 RESID 83 (F): 2.189 -0.094 1.521 -0.246 -0.692 0.485 RESID 84 (E): 1.390 -0.538 1.939 1.612 -1.668 0.919 RESID 85 (D): -2.374 -0.297 0.513 -0.470 -0.174 0.187 RESID 86 (E): 5.755 -0.211 1.462 1.507 1.600 0.674 RESID 87 (N): -5.199 -0.292 -1.289 0.993 -0.044 -0.512 RESID 88 (F): -2.060 1.031 3.320 -0.682 -0.412 -0.011 RESID 89 (I): 0.226 -0.207 2.489 1.246 0.620 0.786 RESID 90 (L): -2.018 0.322 1.775 -0.069 0.166 -0.171 RESID 91 (K): -0.869 0.071 0.844 -0.479 -1.182 -0.194 RESID 92 (H): 2.049 -0.269 3.497 1.481 -1.474 1.930 RESID 93 (T): 0.294 -0.244 1.709 0.866 -0.187 -0.200 RESID 94 (G): -2.133 ----- 6.383 ----- ----- -0.002 RESID 95 (P): ----- -0.555 ----- 0.026 -0.788 ----- RESID 96 (G): 0.969 ----- -0.773 -0.557 ----- 0.886 RESID 97 (I): -0.718 0.171 -0.820 -0.649 1.999 -0.970 RESID 98 (L): -2.926 0.381 -0.364 -0.994 2.335 -0.246 RESID 99 (S): 1.506 0.485 2.578 -1.174 -0.617 -0.094 RESID 100 (M): 1.419 0.640 2.776 -2.182 ----- -0.685 RESID 101 (A): 0.522 -0.413 0.648 -0.848 -0.659 -0.039 RESID 102 (N): -3.305 -0.160 1.186 1.605 0.293 -0.130 RESID 103 (A): 1.543 0.298 1.498 -2.205 -0.055 0.256 RESID 104 (G): 1.868 ----- ----- -1.331 ----- 0.520 RESID 105 (P): ----- -0.282 0.164 0.837 0.137 ----- RESID 106 (N): 0.977 -0.337 0.222 -0.591 -0.869 -0.107 RESID 107 (T): -2.190 0.166 1.215 -2.498 -0.352 2.595 RESID 108 (N): 1.550 -0.258 -0.673 1.497 0.000 0.124 RESID 109 (G): 2.738 ----- -1.733 0.663 ----- 0.897 RESID 110 (S): -0.739 -0.017 2.824 0.687 1.693 1.485 RESID 111 (Q): 4.615 0.328 4.173 0.562 3.000 -0.293 RESID 112 (F): 4.226 0.586 -0.421 -0.319 1.385 -0.103 RESID 113 (F): -1.635 0.748 1.407 -0.458 1.641 1.143 RESID 114 (I): -4.157 0.327 2.499 0.161 2.373 0.429 RESID 115 (C): -3.393 0.450 1.149 2.164 2.917 0.757 RESID 116 (T): -2.515 0.263 3.954 -3.363 -2.259 0.573 RESID 117 (A): -1.710 -0.218 0.760 0.196 1.705 0.282 RESID 118 (K): 0.370 -0.479 0.792 1.918 1.967 0.237 RESID 119 (T): 2.029 0.299 3.032 -3.716 0.850 -0.712 RESID 120 (E): 0.590 -0.147 0.514 1.109 0.237 1.307 RESID 121 (W): 1.859 0.109 1.685 3.143 -1.566 -0.481 RESID 122 (L): 0.926 0.091 -2.604 0.624 -2.102 0.138 RESID 123 (D): 1.435 0.436 2.074 0.871 -1.500 0.317 RESID 124 (G): -0.272 ----- -0.825 0.105 ----- 0.926 RESID 125 (K): -4.959 -0.438 0.400 1.508 0.878 0.203 RESID 126 (H): 2.581 0.065 -0.637 -1.291 1.171 -0.847 RESID 127 (V): 3.966 0.194 0.713 1.537 0.657 0.372 RESID 128 (V): 9.310 0.391 0.328 0.563 -0.171 1.892 RESID 129 (F): -0.186 0.477 -0.516 -1.082 1.378 -0.212 RESID 130 (G): 4.831 ----- -0.049 1.427 ----- 0.167 RESID 131 (K): -3.715 0.128 0.899 -0.163 -1.340 0.164 RESID 132 (V): -0.707 -0.178 0.135 0.158 1.522 0.586 RESID 133 (K): 4.098 0.079 -0.506 -0.039 0.328 0.931 RESID 134 (E): -0.236 0.146 0.497 -0.255 0.158 -0.376 RESID 135 (G): -0.852 ----- 3.060 0.214 ----- 0.128 RESID 136 (M): 2.853 0.380 1.749 0.148 -2.160 0.576 RESID 137 (N): -2.445 0.071 1.014 -0.692 -1.939 0.434 RESID 138 (I): 5.356 -0.124 0.753 -1.643 -2.315 -0.212 RESID 139 (V): 0.927 0.177 0.452 -0.479 -0.193 -0.438 RESID 140 (E): -1.853 0.004 1.827 0.455 0.744 0.323 RESID 141 (A): -1.357 0.054 2.097 -0.233 -0.307 -0.243 RESID 142 (M): 1.991 -0.593 0.256 1.181 1.381 0.144 RESID 143 (E): -4.632 -0.245 0.342 -0.308 1.012 -0.200 RESID 144 (R): -1.973 -0.073 0.583 -0.434 -0.393 -0.374 RESID 145 (F): -1.298 0.301 1.478 -0.406 0.123 0.345 RESID 146 (G): -1.693 ----- -0.729 -0.033 ----- 0.047 RESID 147 (S): -3.415 -0.011 0.977 1.141 -0.795 0.169 RESID 148 (R): -1.679 0.115 1.049 1.192 -0.029 0.027 RESID 149 (N): -2.030 0.247 1.512 -0.743 0.485 -0.188 RESID 150 (G): 2.159 ----- 1.204 0.389 ----- -0.065 RESID 151 (K): -3.106 -0.200 3.885 1.710 -1.349 -0.289 RESID 152 (T): -8.259 1.043 2.433 -2.676 2.107 0.698 RESID 153 (S): -5.563 0.340 0.921 -2.980 0.448 0.663 RESID 154 (K): 0.389 0.244 -0.457 0.874 4.670 0.107 RESID 155 (K): -1.589 -0.085 1.461 1.231 1.228 0.185 RESID 156 (I): 5.939 0.060 1.798 -1.121 -1.128 1.494 RESID 157 (T): -1.283 0.075 0.345 0.614 0.730 0.320 RESID 158 (I): -1.028 -0.154 -1.211 -0.885 0.570 0.372 RESID 159 (A): 1.663 0.091 2.261 -0.480 -0.502 0.310 RESID 160 (D): -0.387 -0.049 -0.396 -0.725 0.347 0.376 RESID 161 (C): -1.471 -1.221 -1.504 -1.644 -0.852 -0.080 RESID 162 (G): -3.817 ----- -2.303 0.435 ----- -1.460 RESID 163 (Q): 1.387 0.942 1.557 -1.317 1.832 0.913 RESID 164 (L): -2.677 0.318 0.674 1.277 2.627 0.388 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 157 Average Difference: 0.568 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 183 Average Difference: -0.118 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.788 ppm Count: 155 Average Difference: -0.943 +/- 1.524 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 162 Average Difference: 0.141 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 138 Average Difference: -0.295 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.792 ppm Count: 157 Average Difference: -0.286 +/- 0.741 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 124.986 -13.725 RESID 2 (V): HA 4.126 4.126 4.068 0.058 RESID 2 (V): C 176.404 176.404 174.645 1.759 RESID 2 (V): CA 61.417 61.417 62.339 -0.922 RESID 2 (V): CB 33.763 33.763 31.875 1.889 RESID 2 (V): H 8.447 8.447 8.488 -0.041 RESID 3 (N): N 126.056 126.056 127.655 -1.599 RESID 3 (N): HA 5.205 5.205 5.138 0.067 RESID 3 (N): CA 50.987 50.987 50.957 0.030 RESID 3 (N): CB 38.031 38.031 39.296 -1.265 RESID 3 (N): H 8.666 8.666 7.998 0.668 RESID 4 (P): HA 4.818 4.818 4.457 0.361 RESID 4 (P): C 176.242 176.242 176.143 0.099 RESID 4 (P): CA 62.832 62.832 62.813 0.019 RESID 4 (P): CB 33.162 33.162 32.342 0.820 RESID 5 (T): N 115.265 115.265 122.791 -7.526 RESID 5 (T): HA 5.759 5.759 5.122 0.637 RESID 5 (T): C 176.483 176.483 174.137 2.346 RESID 5 (T): CA 60.867 60.867 62.212 -1.345 RESID 5 (T): CB 71.050 71.050 69.705 1.345 RESID 5 (T): H 8.787 8.787 8.103 0.684 RESID 6 (V): N 120.640 120.640 123.675 -3.035 RESID 6 (V): HA 5.379 5.379 4.409 0.970 RESID 6 (V): C 174.710 174.710 173.746 0.964 RESID 6 (V): CA 58.881 58.881 60.730 -1.849 RESID 6 (V): CB 36.180 36.180 32.268 3.912 RESID 6 (V): H 8.805 8.805 8.676 0.129 RESID 7 (F): N 119.359 119.359 128.954 -9.595 RESID 7 (F): HA 5.948 5.948 5.125 0.823 RESID 7 (F): C 173.634 173.634 173.483 0.151 RESID 7 (F): CA 55.925 55.925 56.071 -0.145 RESID 7 (F): CB 43.166 43.166 41.330 1.836 RESID 7 (F): H 8.995 8.995 8.446 0.549 RESID 8 (F): N 117.097 117.097 124.469 -7.372 RESID 8 (F): HA 5.367 5.367 5.388 -0.021 RESID 8 (F): C 176.000 176.000 174.219 1.781 RESID 8 (F): CA 53.460 53.460 54.980 -1.520 RESID 8 (F): CB 42.791 42.791 43.221 -0.430 RESID 8 (F): H 9.571 9.571 8.633 0.938 RESID 9 (D): N 124.287 124.287 121.826 2.461 RESID 9 (D): HA 5.585 5.585 4.924 0.661 RESID 9 (D): C 176.286 176.286 174.995 1.291 RESID 9 (D): CA 54.831 54.831 53.573 1.258 RESID 9 (D): CB 41.366 41.366 42.651 -1.285 RESID 9 (D): H 9.301 9.301 8.497 0.804 RESID 10 (I): N 124.286 124.286 124.434 -0.148 RESID 10 (I): HA 5.213 5.213 4.160 1.053 RESID 10 (I): C 177.031 177.031 174.743 2.288 RESID 10 (I): CA 58.233 58.233 59.605 -1.371 RESID 10 (I): CB 37.769 37.769 36.390 1.379 RESID 10 (I): H 9.059 9.059 8.258 0.801 RESID 11 (A): N 132.503 132.503 131.640 0.863 RESID 11 (A): HA 5.216 5.216 5.079 0.137 RESID 11 (A): C 175.928 175.928 175.526 0.402 RESID 11 (A): CA 50.948 50.948 50.080 0.869 RESID 11 (A): CB 22.804 22.804 21.954 0.850 RESID 11 (A): H 9.642 9.642 8.765 0.877 RESID 12 (V): N 118.551 118.551 124.565 -6.014 RESID 12 (V): HA 4.578 4.578 3.912 0.666 RESID 12 (V): C 177.347 177.347 175.587 1.760 RESID 12 (V): CA 60.457 60.457 62.295 -1.838 RESID 12 (V): CB 33.301 33.301 32.057 1.244 RESID 12 (V): H 8.984 8.984 8.346 0.638 RESID 13 (D): N 131.009 131.009 127.616 3.393 RESID 13 (D): HA 4.359 4.359 4.225 0.134 RESID 13 (D): C 176.795 176.795 176.367 0.428 RESID 13 (D): CA 55.880 55.880 55.341 0.539 RESID 13 (D): CB 39.999 39.999 39.021 0.978 RESID 13 (D): H 9.868 9.868 9.049 0.819 RESID 14 (G): N 101.848 101.848 103.698 -1.850 RESID 14 (G): C 174.700 174.700 174.456 0.244 RESID 14 (G): CA 45.303 45.303 45.146 0.157 RESID 14 (G): H 8.578 8.578 8.386 0.192 RESID 15 (E): N 123.331 123.331 122.873 0.458 RESID 15 (E): HA 4.891 4.891 4.702 0.189 RESID 15 (E): CA 52.932 52.932 53.133 -0.201 RESID 15 (E): CB 30.468 30.468 29.411 1.057 RESID 15 (E): H 8.086 8.086 7.654 0.432 RESID 16 (P): HA 4.240 4.240 4.349 -0.109 RESID 16 (P): C 177.072 177.072 176.212 0.860 RESID 16 (P): CA 64.838 64.838 63.833 1.006 RESID 16 (P): CB 32.368 32.368 31.635 0.733 RESID 17 (L): N 126.051 126.051 127.609 -1.558 RESID 17 (L): HA 4.739 4.739 4.280 0.459 RESID 17 (L): C 176.975 176.975 177.017 -0.042 RESID 17 (L): CA 55.511 55.511 55.773 -0.262 RESID 17 (L): CB 44.257 44.257 42.960 1.297 RESID 17 (L): H 9.237 9.237 8.565 0.672 RESID 18 (G): N 102.496 102.496 104.178 -1.682 RESID 18 (G): C 170.997 170.997 171.732 -0.735 RESID 18 (G): CA 44.713 44.713 45.003 -0.290 RESID 18 (G): H 7.303 7.303 7.532 -0.229 RESID 19 (R): N 121.330 121.330 120.156 1.174 RESID 19 (R): HA 5.665 5.665 4.574 1.091 RESID 19 (R): C 176.011 176.011 175.191 0.820 RESID 19 (R): CA 55.106 55.106 55.371 -0.265 RESID 19 (R): CB 33.587 33.587 32.302 1.285 RESID 19 (R): H 8.348 8.348 8.426 -0.078 RESID 20 (V): N 126.859 126.859 124.815 2.044 RESID 20 (V): HA 4.650 4.650 4.649 0.001 RESID 20 (V): C 174.836 174.836 174.450 0.386 RESID 20 (V): CA 59.966 59.966 60.139 -0.173 RESID 20 (V): CB 35.034 35.034 35.099 -0.065 RESID 20 (V): H 9.400 9.400 8.306 1.094 RESID 21 (S): N 120.319 120.319 119.564 0.755 RESID 21 (S): HA 5.565 5.565 5.171 0.394 RESID 21 (S): C 174.694 174.694 172.974 1.720 RESID 21 (S): CA 55.462 55.462 57.034 -1.572 RESID 21 (S): CB 66.546 66.546 66.054 0.492 RESID 21 (S): H 8.791 8.791 8.679 0.112 RESID 22 (F): N 119.239 119.239 123.188 -3.949 RESID 22 (F): HA 5.279 5.279 4.927 0.352 RESID 22 (F): C 176.190 176.190 175.167 1.023 RESID 22 (F): CA 55.882 55.882 56.412 -0.530 RESID 22 (F): CB 42.673 42.673 41.078 1.595 RESID 22 (F): H 9.553 9.553 9.060 0.493 RESID 23 (E): N 123.308 123.308 124.996 -1.688 RESID 23 (E): HA 4.797 4.797 4.224 0.573 RESID 23 (E): C 175.673 175.673 175.439 0.234 RESID 23 (E): CA 55.119 55.119 55.801 -0.682 RESID 23 (E): CB 32.058 32.058 29.735 2.323 RESID 23 (E): H 8.791 8.791 8.772 0.019 RESID 24 (L): N 122.539 122.539 127.300 -4.761 RESID 24 (L): HA 4.749 4.749 4.602 0.147 RESID 24 (L): C 178.229 178.229 177.090 1.139 RESID 24 (L): CA 51.899 51.899 53.901 -2.002 RESID 24 (L): CB 43.248 43.248 42.575 0.673 RESID 24 (L): H 8.198 8.198 8.471 -0.273 RESID 25 (F): N 124.715 124.715 123.007 1.708 RESID 25 (F): HA 5.171 5.171 4.734 0.437 RESID 25 (F): C 177.485 177.485 175.589 1.896 RESID 25 (F): CA 54.699 54.699 57.409 -2.710 RESID 25 (F): CB 36.100 36.100 36.944 -0.844 RESID 25 (F): H 8.864 8.864 9.204 -0.340 RESID 26 (A): N 128.663 128.663 125.477 3.186 RESID 26 (A): HA 3.838 3.838 4.233 -0.395 RESID 26 (A): C 177.291 177.291 177.384 -0.093 RESID 26 (A): CA 54.316 54.316 54.256 0.060 RESID 26 (A): CB 19.002 19.002 18.642 0.360 RESID 26 (A): H 8.480 8.480 7.882 0.598 RESID 27 (D): N 114.191 114.191 114.824 -0.633 RESID 27 (D): HA 4.197 4.197 4.574 -0.377 RESID 27 (D): C 177.976 177.976 176.697 1.279 RESID 27 (D): CA 55.410 55.410 55.553 -0.143 RESID 27 (D): CB 38.821 38.821 40.408 -1.587 RESID 27 (D): H 9.145 9.145 8.466 0.679 RESID 28 (K): N 118.107 118.107 118.801 -0.694 RESID 28 (K): HA 4.599 4.599 4.508 0.091 RESID 28 (K): C 177.840 177.840 177.216 0.624 RESID 28 (K): CA 56.262 56.262 57.326 -1.064 RESID 28 (K): CB 36.006 36.006 35.322 0.684 RESID 28 (K): H 7.569 7.569 7.610 -0.041 RESID 29 (V): N 114.551 114.551 114.322 0.229 RESID 29 (V): HA 4.487 4.487 4.721 -0.234 RESID 29 (V): CA 58.309 58.309 58.842 -0.533 RESID 29 (V): CB 32.078 32.078 32.055 0.023 RESID 29 (V): H 8.364 8.364 8.110 0.254 RESID 30 (P): HA 4.450 4.450 4.287 0.163 RESID 30 (P): C 181.892 181.892 178.741 3.151 RESID 30 (P): CA 66.227 66.227 65.787 0.440 RESID 30 (P): CB 31.547 31.547 31.871 -0.324 RESID 31 (K): N 123.785 123.785 116.906 6.879 RESID 31 (K): HA 4.105 4.105 4.136 -0.031 RESID 31 (K): C 182.749 182.749 178.777 3.972 RESID 31 (K): CA 61.057 61.057 59.935 1.122 RESID 31 (K): CB 32.468 32.468 32.254 0.214 RESID 31 (K): H 10.684 10.684 8.426 2.258 RESID 32 (T): N 124.002 124.002 115.451 8.551 RESID 32 (T): HA 4.034 4.034 4.339 -0.305 RESID 32 (T): C 178.673 178.673 176.226 2.447 RESID 32 (T): CA 67.526 67.526 65.728 1.798 RESID 32 (T): CB 68.705 68.705 68.683 0.022 RESID 32 (T): H 10.320 10.320 7.714 2.606 RESID 33 (A): N 125.616 125.616 124.259 1.357 RESID 33 (A): HA 4.092 4.092 4.388 -0.296 RESID 33 (A): C 179.174 179.174 179.333 -0.159 RESID 33 (A): CA 55.972 55.972 55.399 0.573 RESID 33 (A): CB 18.414 18.414 18.343 0.071 RESID 33 (A): H 9.311 9.311 8.253 1.058 RESID 34 (E): N 117.376 117.376 118.989 -1.613 RESID 34 (E): HA 4.556 4.556 4.026 0.530 RESID 34 (E): C 178.418 178.418 178.569 -0.151 RESID 34 (E): CA 58.238 58.238 58.742 -0.504 RESID 34 (E): CB 28.181 28.181 29.391 -1.210 RESID 34 (E): H 8.069 8.069 8.152 -0.083 RESID 35 (N): N 115.722 115.722 118.937 -3.215 RESID 35 (N): HA 4.108 4.108 4.316 -0.208 RESID 35 (N): C 175.568 175.568 177.262 -1.694 RESID 35 (N): CA 56.768 56.768 56.094 0.674 RESID 35 (N): CB 39.644 39.644 38.172 1.472 RESID 35 (N): H 7.193 7.193 7.983 -0.790 RESID 36 (F): N 117.929 117.929 120.367 -2.438 RESID 36 (F): HA 4.158 4.158 4.181 -0.023 RESID 36 (F): C 179.707 179.707 177.488 2.219 RESID 36 (F): CA 61.589 61.589 61.066 0.523 RESID 36 (F): CB 39.948 39.948 39.263 0.685 RESID 36 (F): H 7.065 7.065 7.460 -0.395 RESID 37 (R): N 121.048 121.048 120.387 0.661 RESID 37 (R): HA 3.685 3.685 3.866 -0.181 RESID 37 (R): C 179.000 179.000 177.891 1.109 RESID 37 (R): CA 60.515 60.515 59.876 0.639 RESID 37 (R): CB 29.880 29.880 30.162 -0.282 RESID 37 (R): H 8.975 8.975 8.324 0.651 RESID 38 (A): N 119.232 119.232 121.657 -2.425 RESID 38 (A): HA 4.126 4.126 4.356 -0.230 RESID 38 (A): C 183.365 183.365 180.115 3.250 RESID 38 (A): CA 54.477 54.477 54.449 0.028 RESID 38 (A): CB 18.405 18.405 18.584 -0.179 RESID 38 (A): H 8.741 8.741 7.931 0.810 RESID 39 (L): N 120.723 120.723 118.512 2.211 RESID 39 (L): HA 3.800 3.800 4.166 -0.366 RESID 39 (L): C 180.481 180.481 178.613 1.868 RESID 39 (L): CA 57.268 57.268 57.492 -0.224 RESID 39 (L): CB 41.218 41.218 41.614 -0.396 RESID 39 (L): H 8.212 8.212 7.970 0.242 RESID 40 (S): N 119.210 119.210 114.410 4.800 RESID 40 (S): HA 4.341 4.341 4.351 -0.010 RESID 40 (S): C 175.380 175.380 176.186 -0.806 RESID 40 (S): CA 62.924 62.924 61.299 1.625 RESID 40 (S): CB 62.992 62.992 63.365 -0.373 RESID 40 (S): H 7.938 7.938 7.876 0.062 RESID 41 (T): N 108.556 108.556 111.648 -3.092 RESID 41 (T): HA 4.508 4.508 4.274 0.234 RESID 41 (T): C 179.088 179.088 176.560 2.528 RESID 41 (T): CA 62.492 62.492 63.506 -1.014 RESID 41 (T): CB 69.663 69.663 69.584 0.079 RESID 41 (T): H 8.017 8.017 8.030 -0.013 RESID 42 (G): N 108.433 108.433 111.007 -2.574 RESID 42 (G): C 178.676 178.676 175.873 2.803 RESID 42 (G): CA 45.840 45.840 45.634 0.206 RESID 42 (G): H 7.621 7.621 7.819 -0.198 RESID 43 (E): N 118.777 118.777 121.017 -2.240 RESID 43 (E): HA 4.171 4.171 4.062 0.109 RESID 43 (E): C 177.458 177.458 177.667 -0.209 RESID 43 (E): CA 58.580 58.580 58.344 0.236 RESID 43 (E): H 8.049 8.049 8.004 0.045 RESID 44 (K): N 118.526 118.526 116.151 2.375 RESID 44 (K): HA 4.342 4.342 4.270 0.072 RESID 44 (K): C 177.590 177.590 176.640 0.950 RESID 44 (K): CA 54.405 54.405 54.450 -0.045 RESID 44 (K): CB 30.488 30.488 31.802 -1.313 RESID 44 (K): H 9.123 9.123 7.547 1.576 RESID 45 (G): N 105.553 105.553 107.552 -1.999 RESID 45 (G): C 173.518 173.518 174.831 -1.313 RESID 45 (G): CA 44.612 44.612 45.895 -1.284 RESID 45 (G): H 7.970 7.970 7.604 0.366 RESID 46 (F): N 113.753 113.753 119.889 -6.136 RESID 46 (F): HA 4.678 4.678 4.193 0.485 RESID 46 (F): C 173.684 173.684 176.564 -2.880 RESID 46 (F): CA 54.077 54.077 57.267 -3.190 RESID 46 (F): CB 39.658 39.658 38.922 0.737 RESID 46 (F): H 6.469 6.469 7.287 -0.818 RESID 47 (G): N 104.722 104.722 106.642 -1.920 RESID 47 (G): C 172.446 172.446 174.808 -2.362 RESID 47 (G): CA 45.601 45.601 45.597 0.004 RESID 47 (G): H 7.756 7.756 8.037 -0.281 RESID 48 (Y): N 113.796 113.796 120.214 -6.418 RESID 48 (Y): HA 4.270 4.270 4.170 0.100 RESID 48 (Y): C 178.924 178.924 175.868 3.056 RESID 48 (Y): CA 57.365 57.365 58.800 -1.435 RESID 48 (Y): CB 38.832 38.832 37.277 1.555 RESID 48 (Y): H 6.948 6.948 8.090 -1.142 RESID 49 (K): N 124.858 124.858 125.175 -0.317 RESID 49 (K): HA 3.655 3.655 4.350 -0.695 RESID 49 (K): C 178.388 178.388 176.966 1.422 RESID 49 (K): CA 61.018 61.018 54.901 6.117 RESID 49 (K): CB 31.484 31.484 33.412 -1.928 RESID 49 (K): H 8.493 8.493 7.816 0.677 RESID 50 (G): N 117.833 117.833 115.770 2.063 RESID 50 (G): C 175.259 175.259 174.166 1.093 RESID 50 (G): CA 45.495 45.495 45.218 0.277 RESID 50 (G): H 9.509 9.509 8.497 1.012 RESID 51 (S): N 116.413 116.413 114.934 1.479 RESID 51 (S): HA 4.516 4.516 4.023 0.493 RESID 51 (S): C 172.808 172.808 174.648 -1.840 RESID 51 (S): CA 59.043 59.043 58.649 0.394 RESID 51 (S): CB 63.781 63.781 63.703 0.078 RESID 51 (S): H 8.436 8.436 7.776 0.660 RESID 52 (C): N 115.156 115.156 126.863 -11.707 RESID 52 (C): HA 5.932 5.932 5.127 0.805 RESID 52 (C): C 177.437 177.437 174.094 3.343 RESID 52 (C): CA 55.998 55.998 57.344 -1.346 RESID 52 (C): CB 31.953 31.953 29.795 2.158 RESID 52 (C): H 9.875 9.875 8.274 1.601 RESID 53 (F): N 123.068 123.068 124.725 -1.657 RESID 53 (F): HA 4.899 4.899 4.849 0.050 RESID 53 (F): C 175.886 175.886 175.841 0.045 RESID 53 (F): CA 58.389 58.389 57.970 0.419 RESID 53 (F): CB 39.535 39.535 39.449 0.086 RESID 53 (F): H 8.732 8.732 8.995 -0.263 RESID 54 (H): N 120.227 120.227 121.720 -1.493 RESID 54 (H): HA 4.763 4.763 4.756 0.007 RESID 54 (H): C 176.409 176.409 174.362 2.047 RESID 54 (H): CA 57.323 57.323 56.227 1.096 RESID 54 (H): CB 31.542 31.542 31.863 -0.321 RESID 54 (H): H 7.696 7.696 8.431 -0.735 RESID 55 (R): N 123.202 123.202 121.066 2.136 RESID 55 (R): HA 5.118 5.118 4.924 0.194 RESID 55 (R): C 174.511 174.511 173.958 0.553 RESID 55 (R): CA 54.913 54.913 54.548 0.364 RESID 55 (R): CB 33.805 33.805 30.952 2.853 RESID 55 (R): H 7.089 7.089 6.980 0.109 RESID 56 (I): N 126.621 126.621 126.947 -0.326 RESID 56 (I): HA 4.659 4.659 4.886 -0.227 RESID 56 (I): C 174.633 174.633 174.190 0.443 RESID 56 (I): CA 61.585 61.585 60.361 1.224 RESID 56 (I): CB 41.452 41.452 41.296 0.156 RESID 56 (I): H 9.201 9.201 8.816 0.385 RESID 57 (I): N 127.965 127.965 125.648 2.317 RESID 57 (I): HA 5.248 5.248 5.118 0.130 RESID 57 (I): CA 57.685 57.685 57.491 0.194 RESID 57 (I): CB 40.236 40.236 41.355 -1.119 RESID 57 (I): H 8.753 8.753 8.955 -0.202 RESID 58 (P): HA 4.382 4.382 4.346 0.036 RESID 58 (P): C 178.669 178.669 177.745 0.924 RESID 58 (P): CA 63.086 63.086 63.479 -0.393 RESID 58 (P): CB 31.996 31.996 31.719 0.277 RESID 59 (G): N 114.176 114.176 111.334 2.842 RESID 59 (G): C 173.281 173.281 173.576 -0.295 RESID 59 (G): CA 45.259 45.259 46.251 -0.992 RESID 59 (G): H 9.752 9.752 8.794 0.958 RESID 60 (F): N 119.241 119.241 119.132 0.109 RESID 60 (F): HA 5.153 5.153 4.978 0.175 RESID 60 (F): C 174.401 174.401 173.429 0.972 RESID 60 (F): CA 56.867 56.867 57.946 -1.079 RESID 60 (F): CB 39.954 39.954 42.041 -2.087 RESID 60 (F): H 8.196 8.196 7.948 0.248 RESID 61 (M): N 111.262 111.262 111.592 -0.330 RESID 61 (M): HA 5.369 5.369 5.082 0.287 RESID 61 (M): C 175.163 175.163 173.610 1.553 RESID 61 (M): CA 55.062 55.062 55.201 -0.139 RESID 61 (M): CB 35.010 35.010 35.545 -0.535 RESID 61 (M): H 8.128 8.128 8.279 -0.151 RESID 62 (C): N 114.848 114.848 120.257 -5.409 RESID 62 (C): HA 4.941 4.941 4.890 0.051 RESID 62 (C): C 174.075 174.075 174.342 -0.267 RESID 62 (C): CA 57.485 57.485 58.446 -0.961 RESID 62 (C): CB 30.392 30.392 27.970 2.422 RESID 62 (C): H 8.501 8.501 8.864 -0.363 RESID 63 (Q): N 126.854 126.854 127.536 -0.682 RESID 63 (Q): HA 5.410 5.410 5.149 0.261 RESID 63 (Q): C 175.024 175.024 174.882 0.142 RESID 63 (Q): CA 54.691 54.691 54.647 0.045 RESID 63 (Q): CB 30.529 30.529 30.535 -0.006 RESID 63 (Q): H 9.671 9.671 8.865 0.806 RESID 64 (G): N 110.745 110.745 111.726 -0.981 RESID 64 (G): C 174.113 174.113 173.043 1.070 RESID 64 (G): CA 44.788 44.788 42.763 2.026 RESID 64 (G): H 7.401 7.401 8.228 -0.827 RESID 65 (G): N 105.815 105.815 106.405 -0.590 RESID 65 (G): C 176.175 176.175 174.418 1.757 RESID 65 (G): CA 46.659 46.659 45.765 0.894 RESID 65 (G): H 9.265 9.265 7.653 1.612 RESID 66 (D): N 123.911 123.911 122.201 1.710 RESID 66 (D): HA 4.337 4.337 4.404 -0.068 RESID 66 (D): C 177.105 177.105 174.783 2.322 RESID 66 (D): CA 51.592 51.592 54.449 -2.857 RESID 66 (D): CB 38.926 38.926 40.119 -1.193 RESID 66 (D): H 9.950 9.950 7.691 2.259 RESID 67 (F): N 116.285 116.285 125.752 -9.467 RESID 67 (F): HA 4.655 4.655 4.547 0.108 RESID 67 (F): C 175.240 175.240 174.440 0.800 RESID 67 (F): CA 55.683 55.683 59.194 -3.511 RESID 67 (F): CB 39.480 39.480 41.017 -1.538 RESID 67 (F): H 6.660 6.660 7.728 -1.068 RESID 68 (T): N 109.280 109.280 118.335 -9.055 RESID 68 (T): HA 4.692 4.692 4.487 0.205 RESID 68 (T): C 176.514 176.514 174.388 2.126 RESID 68 (T): CA 61.962 61.962 63.417 -1.455 RESID 68 (T): CB 68.922 68.922 69.252 -0.330 RESID 68 (T): H 7.400 7.400 8.705 -1.305 RESID 69 (R): N 122.125 122.125 121.699 0.426 RESID 69 (R): HA 4.421 4.421 3.877 0.544 RESID 69 (R): CA 55.265 55.265 57.046 -1.781 RESID 69 (R): CB 31.727 31.727 27.843 3.884 RESID 69 (R): H 8.719 8.719 9.174 -0.455 RESID 70 (H): N 111.574 111.574 120.114 -8.540 RESID 70 (H): HA 4.451 4.451 4.219 0.232 RESID 70 (H): C 175.306 175.306 175.387 -0.081 RESID 70 (H): CA 57.193 57.193 58.553 -1.360 RESID 70 (H): CB 28.587 28.587 29.718 -1.131 RESID 70 (H): H 6.865 6.865 7.936 -1.071 RESID 71 (N): N 112.710 112.710 118.191 -5.481 RESID 71 (N): HA 4.673 4.673 4.095 0.578 RESID 71 (N): C 176.752 176.752 176.130 0.622 RESID 71 (N): CA 52.366 52.366 53.709 -1.343 RESID 71 (N): CB 39.036 39.036 36.511 2.525 RESID 71 (N): H 7.594 7.594 8.183 -0.589 RESID 72 (G): N 110.452 110.452 113.209 -2.757 RESID 72 (G): C 176.669 176.669 174.052 2.617 RESID 72 (G): CA 44.887 44.887 46.040 -1.153 RESID 72 (G): H 9.642 9.642 8.277 1.365 RESID 73 (T): N 112.024 112.024 114.832 -2.808 RESID 73 (T): HA 4.541 4.541 4.429 0.112 RESID 73 (T): C 176.905 176.905 174.661 2.244 RESID 73 (T): CA 62.235 62.235 61.778 0.457 RESID 73 (T): CB 70.677 70.677 71.480 -0.803 RESID 73 (T): H 7.967 7.967 7.388 0.579 RESID 74 (G): N 113.872 113.872 110.473 3.399 RESID 74 (G): C 176.149 176.149 174.283 1.866 RESID 74 (G): CA 45.126 45.126 45.457 -0.331 RESID 74 (G): H 8.711 8.711 8.054 0.657 RESID 75 (G): N 109.032 109.032 107.331 1.701 RESID 75 (G): C 173.012 173.012 174.079 -1.067 RESID 75 (G): CA 43.371 43.371 44.262 -0.891 RESID 75 (G): H 8.117 8.117 7.958 0.159 RESID 76 (K): N 115.705 115.705 119.508 -3.803 RESID 76 (K): HA 4.623 4.623 4.871 -0.248 RESID 76 (K): C 173.512 173.512 176.893 -3.381 RESID 76 (K): CA 55.975 55.975 55.831 0.144 RESID 76 (K): CB 34.648 34.648 33.177 1.471 RESID 76 (K): H 7.034 7.034 7.614 -0.580 RESID 77 (S): N 114.354 114.354 114.678 -0.324 RESID 77 (S): HA 5.240 5.240 4.686 0.554 RESID 77 (S): C 176.746 176.746 176.467 0.279 RESID 77 (S): CA 57.077 57.077 57.352 -0.275 RESID 77 (S): CB 69.863 69.863 65.171 4.692 RESID 77 (S): H 7.793 7.793 8.165 -0.372 RESID 78 (I): N 111.394 111.394 115.782 -4.388 RESID 78 (I): HA 4.208 4.208 4.344 -0.136 RESID 78 (I): C 176.973 176.973 175.843 1.130 RESID 78 (I): CA 63.675 63.675 63.139 0.536 RESID 78 (I): CB 37.434 37.434 37.642 -0.208 RESID 78 (I): H 8.584 8.584 8.674 -0.090 RESID 79 (Y): N 120.757 120.757 119.497 1.260 RESID 79 (Y): HA 4.718 4.718 4.601 0.117 RESID 79 (Y): C 176.316 176.316 176.005 0.311 RESID 79 (Y): CA 56.216 56.216 57.391 -1.175 RESID 79 (Y): CB 38.891 38.891 37.898 0.993 RESID 79 (Y): H 8.058 8.058 7.379 0.679 RESID 80 (G): N 106.521 106.521 107.757 -1.236 RESID 80 (G): CA 46.021 46.021 44.765 1.256 RESID 80 (G): H 7.152 7.152 7.295 -0.143 RESID 81 (E): N 122.638 122.638 123.267 -0.629 RESID 81 (E): HA 4.008 4.008 3.996 0.012 RESID 81 (E): C 176.729 176.729 175.549 1.180 RESID 81 (E): CA 60.602 60.602 58.967 1.635 RESID 81 (E): CB 29.927 29.927 30.055 -0.128 RESID 81 (E): H 8.884 8.884 8.615 0.269 RESID 82 (K): N 112.369 112.369 112.100 0.269 RESID 82 (K): HA 5.577 5.577 4.827 0.750 RESID 82 (K): C 176.495 176.495 175.003 1.492 RESID 82 (K): CA 53.906 53.906 55.363 -1.457 RESID 82 (K): CB 36.614 36.614 36.104 0.510 RESID 82 (K): H 7.845 7.845 7.519 0.326 RESID 83 (F): N 116.638 116.638 114.604 2.034 RESID 83 (F): HA 5.000 5.000 4.970 0.030 RESID 83 (F): C 174.501 174.501 173.556 0.945 RESID 83 (F): CA 56.032 56.032 56.204 -0.172 RESID 83 (F): CB 41.258 41.258 41.806 -0.548 RESID 83 (F): H 9.184 9.184 9.044 0.140 RESID 84 (E): N 119.642 119.642 118.470 1.172 RESID 84 (E): HA 3.862 3.862 4.313 -0.451 RESID 84 (E): C 177.248 177.248 175.305 1.943 RESID 84 (E): CA 56.452 56.452 55.400 1.052 RESID 84 (E): CB 29.329 29.329 30.563 -1.234 RESID 84 (E): H 9.294 9.294 8.467 0.827 RESID 85 (D): N 118.870 118.870 121.210 -2.340 RESID 85 (D): HA 4.285 4.285 4.488 -0.203 RESID 85 (D): C 177.100 177.100 175.818 1.282 RESID 85 (D): CA 54.486 54.486 54.464 0.022 RESID 85 (D): CB 40.954 40.954 41.869 -0.915 RESID 85 (D): H 8.609 8.609 8.206 0.403 RESID 86 (E): N 131.636 131.636 123.993 7.643 RESID 86 (E): HA 3.851 3.851 4.114 -0.263 RESID 86 (E): C 177.266 177.266 175.747 1.519 RESID 86 (E): CA 60.354 60.354 58.036 2.318 RESID 86 (E): CB 31.877 31.877 30.355 1.522 RESID 86 (E): H 9.474 9.474 8.866 0.608 RESID 87 (N): N 106.916 106.916 114.321 -7.405 RESID 87 (N): HA 4.187 4.187 4.617 -0.430 RESID 87 (N): C 171.751 171.751 173.384 -1.633 RESID 87 (N): CA 52.828 52.828 52.417 0.411 RESID 87 (N): CB 39.490 39.490 39.575 -0.085 RESID 87 (N): H 7.084 7.084 7.582 -0.498 RESID 88 (F): N 113.116 113.116 115.274 -2.158 RESID 88 (F): HA 5.964 5.964 4.826 1.138 RESID 88 (F): C 178.688 178.688 175.295 3.393 RESID 88 (F): CA 55.847 55.847 56.902 -1.055 RESID 88 (F): CB 38.876 38.876 39.498 -0.622 RESID 88 (F): H 8.356 8.356 8.326 0.030 RESID 89 (I): N 119.794 119.794 119.487 0.307 RESID 89 (I): HA 3.726 3.726 3.873 -0.147 RESID 89 (I): C 178.596 178.596 176.324 2.272 RESID 89 (I): CA 64.996 64.996 64.101 0.895 RESID 89 (I): CB 39.000 39.000 38.213 0.787 RESID 89 (I): H 8.314 8.314 7.695 0.619 RESID 90 (L): N 117.361 117.361 117.560 -0.199 RESID 90 (L): HA 4.516 4.516 4.328 0.188 RESID 90 (L): C 177.345 177.345 175.549 1.796 RESID 90 (L): CA 54.196 54.196 54.151 0.045 RESID 90 (L): CB 42.100 42.100 42.800 -0.700 RESID 90 (L): H 7.777 7.777 7.870 -0.093 RESID 91 (K): N 119.096 119.096 119.753 -0.657 RESID 91 (K): HA 4.635 4.635 4.627 0.008 RESID 91 (K): C 177.296 177.296 175.236 2.060 RESID 91 (K): CA 54.689 54.689 55.271 -0.582 RESID 91 (K): CB 34.841 34.841 34.757 0.084 RESID 91 (K): H 8.086 8.086 8.319 -0.233 RESID 92 (H): N 122.578 122.578 121.339 1.239 RESID 92 (H): HA 4.408 4.408 4.755 -0.347 RESID 92 (H): C 178.794 178.794 175.136 3.658 RESID 92 (H): CA 56.886 56.886 55.882 1.004 RESID 92 (H): CB 26.041 26.041 28.273 -2.232 RESID 92 (H): H 10.736 10.736 9.002 1.734 RESID 93 (T): N 110.479 110.479 112.651 -2.172 RESID 93 (T): HA 4.056 4.056 4.347 -0.291 RESID 93 (T): C 176.456 176.456 174.098 2.358 RESID 93 (T): CA 63.324 63.324 61.999 1.325 RESID 93 (T): CB 69.416 69.416 69.373 0.043 RESID 93 (T): H 7.315 7.315 7.603 -0.288 RESID 94 (G): N 107.272 107.272 108.169 -0.897 RESID 94 (G): C 178.117 178.117 172.025 6.092 RESID 94 (G): H 7.530 7.530 7.375 0.155 RESID 95 (P): HA 3.856 3.856 4.224 -0.368 RESID 95 (P): CA 62.687 62.687 62.527 0.160 RESID 95 (P): CB 32.137 32.137 32.713 -0.576 RESID 96 (G): N 110.210 110.210 109.863 0.347 RESID 96 (G): C 174.025 174.025 174.787 -0.762 RESID 96 (G): CA 45.068 45.068 45.365 -0.297 RESID 96 (G): H 9.305 9.305 8.561 0.744 RESID 97 (I): N 121.517 121.517 121.059 0.458 RESID 97 (I): HA 4.173 4.173 4.016 0.157 RESID 97 (I): C 174.196 174.196 174.431 -0.235 RESID 97 (I): CA 59.398 59.398 60.550 -1.153 RESID 97 (I): CB 37.922 37.922 36.733 1.189 RESID 97 (I): H 6.826 6.826 7.644 -0.818 RESID 98 (L): N 128.948 128.948 130.231 -1.283 RESID 98 (L): HA 5.010 5.010 4.714 0.296 RESID 98 (L): C 175.316 175.316 174.717 0.599 RESID 98 (L): CA 53.350 53.350 53.340 0.010 RESID 98 (L): CB 43.813 43.813 43.969 -0.156 RESID 98 (L): H 7.907 7.907 8.131 -0.224 RESID 99 (S): N 118.834 118.834 121.891 -3.057 RESID 99 (S): HA 5.346 5.346 4.973 0.373 RESID 99 (S): C 175.732 175.732 172.914 2.818 RESID 99 (S): CA 55.011 55.011 57.124 -2.113 RESID 99 (S): CB 65.370 65.370 66.528 -1.157 RESID 99 (S): H 8.307 8.307 8.516 -0.209 RESID 100 (M): N 123.079 123.079 122.910 0.169 RESID 100 (M): HA 5.338 5.338 4.404 0.934 RESID 100 (M): C 178.920 178.920 175.184 3.736 RESID 100 (M): CA 53.853 53.853 55.706 -1.853 RESID 100 (M): H 8.563 8.563 8.391 0.172 RESID 101 (A): N 126.225 126.225 124.070 2.155 RESID 101 (A): HA 4.362 4.362 4.702 -0.340 RESID 101 (A): C 176.471 176.471 176.203 0.268 RESID 101 (A): CA 51.743 51.743 52.730 -0.987 RESID 101 (A): CB 19.619 19.619 20.544 -0.926 RESID 101 (A): H 8.114 8.114 8.095 0.019 RESID 102 (N): N 113.398 113.398 119.514 -6.116 RESID 102 (N): HA 4.647 4.647 4.733 -0.086 RESID 102 (N): C 174.740 174.740 173.723 1.017 RESID 102 (N): CA 54.102 54.102 52.592 1.510 RESID 102 (N): CB 40.597 40.597 39.862 0.735 RESID 102 (N): H 8.062 8.062 8.199 -0.137 RESID 103 (A): N 123.487 123.487 120.071 3.416 RESID 103 (A): HA 4.868 4.868 4.488 0.380 RESID 103 (A): C 177.823 177.823 177.236 0.587 RESID 103 (A): CA 50.380 50.380 53.345 -2.965 RESID 103 (A): CB 19.295 19.295 19.721 -0.426 RESID 103 (A): H 8.822 8.822 8.706 0.116 RESID 104 (G): N 109.271 109.271 103.928 5.343 RESID 104 (G): CA 43.559 43.559 44.446 -0.887 RESID 104 (G): H 8.181 8.181 7.674 0.507 RESID 105 (P): HA 4.385 4.385 4.700 -0.315 RESID 105 (P): C 177.209 177.209 177.112 0.097 RESID 105 (P): CA 63.976 63.976 63.366 0.610 RESID 105 (P): CB 32.136 32.136 31.870 0.266 RESID 106 (N): N 119.146 119.146 119.047 0.099 RESID 106 (N): HA 4.052 4.052 4.367 -0.315 RESID 106 (N): C 175.857 175.857 174.687 1.170 RESID 106 (N): CA 54.279 54.279 54.740 -0.462 RESID 106 (N): CB 37.248 37.248 37.816 -0.568 RESID 106 (N): H 8.912 8.912 8.882 0.030 RESID 107 (T): N 110.101 110.101 112.518 -2.417 RESID 107 (T): HA 4.493 4.493 4.283 0.210 RESID 107 (T): C 174.713 174.713 174.185 0.528 RESID 107 (T): CA 60.294 60.294 63.070 -2.776 RESID 107 (T): CB 69.030 69.030 69.573 -0.543 RESID 107 (T): H 10.191 10.191 7.719 2.472 RESID 108 (N): N 120.592 120.592 120.061 0.531 RESID 108 (N): HA 4.210 4.210 4.248 -0.038 RESID 108 (N): C 175.078 175.078 175.601 -0.523 RESID 108 (N): CA 55.287 55.287 53.939 1.348 RESID 108 (N): CB 39.036 39.036 38.721 0.315 RESID 108 (N): H 7.410 7.410 7.389 0.021 RESID 109 (G): N 110.835 110.835 110.932 -0.097 RESID 109 (G): C 172.087 172.087 173.239 -1.152 RESID 109 (G): CA 45.940 45.940 45.356 0.584 RESID 109 (G): H 9.192 9.192 8.450 0.742 RESID 110 (S): N 117.149 117.149 115.991 1.158 RESID 110 (S): HA 4.751 4.751 4.953 -0.202 RESID 110 (S): C 177.075 177.075 173.638 3.437 RESID 110 (S): CA 57.526 57.526 57.189 0.337 RESID 110 (S): CB 66.180 66.180 65.289 0.891 RESID 110 (S): H 8.793 8.793 7.515 1.278 RESID 111 (Q): N 124.594 124.594 120.144 4.450 RESID 111 (Q): HA 4.225 4.225 3.940 0.285 RESID 111 (Q): C 179.174 179.174 174.944 4.230 RESID 111 (Q): CA 58.144 58.144 57.628 0.516 RESID 111 (Q): CB 31.558 31.558 28.743 2.815 RESID 111 (Q): H 8.438 8.438 8.125 0.313 RESID 112 (F): N 118.008 118.008 113.775 4.233 RESID 112 (F): HA 5.806 5.806 5.016 0.790 RESID 112 (F): C 172.840 172.840 173.138 -0.298 RESID 112 (F): CA 55.584 55.584 56.215 -0.631 RESID 112 (F): CB 43.323 43.323 42.048 1.275 RESID 112 (F): H 8.120 8.120 8.261 -0.141 RESID 113 (F): N 116.406 116.406 116.944 -0.538 RESID 113 (F): HA 5.739 5.739 5.460 0.279 RESID 113 (F): C 175.349 175.349 174.154 1.195 RESID 113 (F): CA 54.684 54.684 54.649 0.035 RESID 113 (F): CB 42.825 42.825 41.833 0.992 RESID 113 (F): H 9.832 9.832 8.674 1.158 RESID 114 (I): N 118.683 118.683 121.653 -2.970 RESID 114 (I): HA 4.842 4.842 4.891 -0.049 RESID 114 (I): C 178.414 178.414 176.137 2.277 RESID 114 (I): CA 60.265 60.265 59.896 0.369 RESID 114 (I): CB 40.466 40.466 39.116 1.350 RESID 114 (I): H 9.156 9.156 8.550 0.606 RESID 115 (C): N 125.524 125.524 127.042 -1.518 RESID 115 (C): HA 4.808 4.808 5.120 -0.312 RESID 115 (C): C 177.658 177.658 176.166 1.492 RESID 115 (C): CA 60.803 60.803 55.937 4.867 RESID 115 (C): CB 28.723 28.723 27.273 1.450 RESID 115 (C): H 9.616 9.616 8.912 0.704 RESID 116 (T): N 115.801 115.801 114.181 1.620 RESID 116 (T): HA 4.380 4.380 4.263 0.117 RESID 116 (T): C 178.496 178.496 174.490 4.006 RESID 116 (T): CA 60.844 60.844 63.034 -2.190 RESID 116 (T): CB 66.730 66.730 68.913 -2.183 RESID 116 (T): H 8.990 8.990 8.654 0.336 RESID 117 (A): N 122.356 122.356 124.121 -1.765 RESID 117 (A): HA 4.420 4.420 4.640 -0.220 RESID 117 (A): C 176.114 176.114 175.455 0.659 RESID 117 (A): CA 50.668 50.668 50.589 0.079 RESID 117 (A): CB 22.795 22.795 21.348 1.447 RESID 117 (A): H 7.641 7.641 7.555 0.086 RESID 118 (K): N 119.855 119.855 119.535 0.320 RESID 118 (K): HA 3.840 3.840 4.348 -0.508 RESID 118 (K): C 177.211 177.211 176.273 0.938 RESID 118 (K): CA 57.913 57.913 56.372 1.541 RESID 118 (K): CB 32.708 32.708 30.089 2.619 RESID 118 (K): H 8.693 8.693 8.583 0.110 RESID 119 (T): N 119.004 119.004 115.666 3.338 RESID 119 (T): HA 3.730 3.730 3.677 0.053 RESID 119 (T): C 177.928 177.928 174.683 3.245 RESID 119 (T): CA 57.301 57.301 60.079 -2.778 RESID 119 (T): CB 68.717 68.717 68.200 0.517 RESID 119 (T): H 7.373 7.373 8.122 -0.749 RESID 120 (E): N 124.713 124.713 124.101 0.612 RESID 120 (E): HA 4.162 4.162 4.058 0.104 RESID 120 (E): C 178.190 178.190 177.657 0.533 RESID 120 (E): CA 59.334 59.334 58.353 0.981 RESID 120 (E): CB 29.322 29.322 29.416 -0.094 RESID 120 (E): H 9.139 9.139 7.828 1.311 RESID 121 (W): N 117.782 117.782 115.794 1.988 RESID 121 (W): HA 4.716 4.716 4.528 0.188 RESID 121 (W): C 177.244 177.244 176.259 0.985 RESID 121 (W): CA 59.748 59.748 56.960 2.788 RESID 121 (W): CB 26.947 26.947 28.456 -1.509 RESID 121 (W): H 7.297 7.297 7.746 -0.449 RESID 122 (L): N 119.806 119.806 118.426 1.380 RESID 122 (L): HA 4.315 4.315 4.206 0.109 RESID 122 (L): C 173.304 173.304 177.028 -3.724 RESID 122 (L): CA 54.543 54.543 55.035 -0.492 RESID 122 (L): CB 39.075 39.075 40.606 -1.531 RESID 122 (L): H 7.037 7.037 6.812 0.225 RESID 123 (D): N 122.205 122.205 120.802 1.403 RESID 123 (D): HA 5.222 5.222 4.510 0.712 RESID 123 (D): C 179.276 179.276 177.124 2.152 RESID 123 (D): CA 55.889 55.889 56.100 -0.211 RESID 123 (D): CB 39.517 39.517 40.736 -1.220 RESID 123 (D): H 7.643 7.643 7.572 0.071 RESID 124 (G): N 111.205 111.205 112.612 -1.407 RESID 124 (G): C 173.148 173.148 174.076 -0.928 RESID 124 (G): CA 45.114 45.114 44.734 0.380 RESID 124 (G): H 9.550 9.550 8.440 1.110 RESID 125 (K): N 115.408 115.408 121.543 -6.135 RESID 125 (K): HA 4.173 4.173 4.471 -0.298 RESID 125 (K): C 176.351 176.351 175.781 0.570 RESID 125 (K): CA 56.341 56.341 55.452 0.889 RESID 125 (K): CB 35.504 35.504 34.167 1.337 RESID 125 (K): H 7.765 7.765 7.623 0.142 RESID 126 (H): N 119.526 119.526 119.195 0.331 RESID 126 (H): HA 4.863 4.863 4.623 0.240 RESID 126 (H): C 174.784 174.784 175.196 -0.412 RESID 126 (H): CA 54.923 54.923 57.015 -2.092 RESID 126 (H): CB 31.675 31.675 30.451 1.224 RESID 126 (H): H 7.600 7.600 8.641 -1.041 RESID 127 (V): N 125.009 125.009 125.951 -0.942 RESID 127 (V): HA 4.307 4.307 3.905 0.402 RESID 127 (V): C 176.442 176.442 175.071 1.371 RESID 127 (V): CA 63.893 63.893 62.886 1.007 RESID 127 (V): CB 33.553 33.553 32.743 0.810 RESID 127 (V): H 8.523 8.523 7.766 0.757 RESID 128 (V): N 133.065 133.065 124.624 8.441 RESID 128 (V): HA 4.176 4.176 3.732 0.444 RESID 128 (V): C 176.113 176.113 175.800 0.313 RESID 128 (V): CA 63.172 63.172 63.658 -0.486 RESID 128 (V): CB 31.612 31.612 31.941 -0.329 RESID 128 (V): H 9.474 9.474 8.022 1.452 RESID 129 (F): N 117.892 117.892 118.246 -0.354 RESID 129 (F): HA 5.308 5.308 4.986 0.322 RESID 129 (F): C 173.725 173.725 174.017 -0.292 RESID 129 (F): CA 55.969 55.969 57.050 -1.081 RESID 129 (F): CB 42.581 42.581 40.734 1.847 RESID 129 (F): H 8.138 8.138 7.873 0.265 RESID 130 (G): N 110.747 110.747 106.286 4.461 RESID 130 (G): C 171.591 171.591 172.000 -0.409 RESID 130 (G): CA 46.505 46.505 43.303 3.202 RESID 130 (G): H 7.356 7.356 7.106 0.250 RESID 131 (K): N 115.453 115.453 121.070 -5.617 RESID 131 (K): HA 5.246 5.246 4.879 0.367 RESID 131 (K): C 176.109 176.109 174.598 1.511 RESID 131 (K): CA 54.887 54.887 55.817 -0.930 RESID 131 (K): CB 36.077 36.077 36.872 -0.795 RESID 131 (K): H 8.390 8.390 7.963 0.427 RESID 132 (V): N 124.311 124.311 128.172 -3.861 RESID 132 (V): HA 3.955 3.955 4.021 -0.066 RESID 132 (V): C 176.489 176.489 175.335 1.154 RESID 132 (V): CA 64.284 64.284 63.208 1.076 RESID 132 (V): CB 32.709 32.709 32.542 0.167 RESID 132 (V): H 9.071 9.071 8.622 0.449 RESID 133 (K): N 131.670 131.670 127.632 4.038 RESID 133 (K): HA 4.483 4.483 4.492 -0.009 RESID 133 (K): C 176.283 176.283 176.894 -0.611 RESID 133 (K): CA 56.978 56.978 56.385 0.593 RESID 133 (K): CB 34.028 34.028 33.628 0.400 RESID 133 (K): H 9.494 9.494 8.748 0.746 RESID 134 (E): N 118.417 118.417 120.232 -1.815 RESID 134 (E): HA 4.639 4.639 4.588 0.051 RESID 134 (E): C 175.925 175.925 175.632 0.293 RESID 134 (E): CA 55.235 55.235 55.747 -0.512 RESID 134 (E): CB 32.909 32.909 32.541 0.368 RESID 134 (E): H 7.571 7.571 7.376 0.195 RESID 135 (G): N 108.109 108.109 111.398 -3.289 RESID 135 (G): C 178.060 178.060 175.433 2.627 RESID 135 (G): CA 46.195 46.195 45.495 0.700 RESID 135 (G): H 8.695 8.695 8.935 -0.240 RESID 136 (M): N 122.582 122.582 119.670 2.912 RESID 136 (M): HA 4.496 4.496 4.260 0.236 RESID 136 (M): C 178.649 178.649 176.952 1.697 RESID 136 (M): CA 56.829 56.829 58.083 -1.254 RESID 136 (M): CB 30.215 30.215 32.350 -2.135 RESID 136 (M): H 8.854 8.854 8.180 0.674 RESID 137 (N): N 114.457 114.457 116.453 -1.996 RESID 137 (N): HA 4.504 4.504 4.676 -0.172 RESID 137 (N): C 178.441 178.441 177.561 0.880 RESID 137 (N): CA 55.819 55.819 56.245 -0.426 RESID 137 (N): CB 36.016 36.016 37.817 -1.801 RESID 137 (N): H 8.932 8.932 8.730 0.202 RESID 138 (I): N 124.190 124.190 120.056 4.134 RESID 138 (I): HA 3.800 3.800 3.904 -0.104 RESID 138 (I): C 178.595 178.595 177.625 0.970 RESID 138 (I): CA 61.581 61.581 63.101 -1.520 RESID 138 (I): CB 34.468 34.468 36.923 -2.455 RESID 138 (I): H 7.686 7.686 7.553 0.133 RESID 139 (V): N 121.912 121.912 120.470 1.442 RESID 139 (V): HA 3.879 3.879 3.519 0.360 RESID 139 (V): C 179.051 179.051 178.224 0.827 RESID 139 (V): CA 66.206 66.206 67.236 -1.030 RESID 139 (V): CB 31.195 31.195 31.422 -0.227 RESID 139 (V): H 7.286 7.286 7.803 -0.517 RESID 140 (E): N 117.357 117.357 118.870 -1.513 RESID 140 (E): HA 4.095 4.095 4.031 0.064 RESID 140 (E): C 180.486 180.486 178.761 1.725 RESID 140 (E): CA 59.336 59.336 59.230 0.105 RESID 140 (E): CB 30.199 30.199 29.340 0.859 RESID 140 (E): H 8.309 8.309 7.960 0.349 RESID 141 (A): N 121.133 121.133 121.618 -0.485 RESID 141 (A): HA 4.118 4.118 4.124 -0.006 RESID 141 (A): C 181.524 181.524 179.721 1.803 RESID 141 (A): CA 54.771 54.771 54.754 0.017 RESID 141 (A): CB 18.207 18.207 18.521 -0.314 RESID 141 (A): H 7.539 7.539 7.628 -0.089 RESID 142 (M): N 117.513 117.513 116.168 1.345 RESID 142 (M): HA 3.993 3.993 4.600 -0.607 RESID 142 (M): C 178.862 178.862 178.450 0.412 RESID 142 (M): CA 59.678 59.678 58.667 1.011 RESID 142 (M): CB 33.723 33.723 32.416 1.307 RESID 142 (M): H 8.284 8.284 8.209 0.075 RESID 143 (E): N 116.365 116.365 120.817 -4.452 RESID 143 (E): HA 3.772 3.772 4.094 -0.322 RESID 143 (E): C 179.051 179.051 178.825 0.226 RESID 143 (E): CA 59.345 59.345 59.048 0.297 RESID 143 (E): CB 30.470 30.470 29.452 1.018 RESID 143 (E): H 7.853 7.853 8.055 -0.202 RESID 144 (R): N 114.753 114.753 117.708 -2.955 RESID 144 (R): HA 3.978 3.978 4.036 -0.058 RESID 144 (R): C 178.222 178.222 177.782 0.440 RESID 144 (R): CA 57.669 57.669 58.167 -0.498 RESID 144 (R): CB 29.523 29.523 29.869 -0.346 RESID 144 (R): H 7.082 7.082 7.299 -0.217 RESID 145 (F): N 115.388 115.388 116.384 -0.996 RESID 145 (F): HA 4.851 4.851 4.554 0.297 RESID 145 (F): C 176.868 176.868 176.078 0.790 RESID 145 (F): CA 57.717 57.717 59.361 -1.644 RESID 145 (F): CB 38.998 38.998 38.893 0.105 RESID 145 (F): H 7.651 7.651 7.323 0.328 RESID 146 (G): N 104.842 104.842 105.825 -0.983 RESID 146 (G): C 172.946 172.946 173.178 -0.232 RESID 146 (G): CA 44.065 44.065 44.296 -0.231 RESID 146 (G): H 7.551 7.551 7.528 0.023 RESID 147 (S): N 110.079 110.079 113.097 -3.018 RESID 147 (S): HA 4.813 4.813 4.830 -0.017 RESID 147 (S): C 176.384 176.384 175.889 0.495 RESID 147 (S): CA 58.165 58.165 55.924 2.241 RESID 147 (S): CB 65.804 65.804 64.966 0.838 RESID 147 (S): H 8.229 8.229 8.228 0.001 RESID 148 (R): N 120.299 120.299 120.964 -0.665 RESID 148 (R): HA 4.221 4.221 4.160 0.061 RESID 148 (R): C 177.709 177.709 176.714 0.995 RESID 148 (R): CA 59.810 59.810 58.069 1.741 RESID 148 (R): CB 29.896 29.896 29.731 0.165 RESID 148 (R): H 8.850 8.850 8.783 0.067 RESID 149 (N): N 111.689 111.689 115.051 -3.362 RESID 149 (N): HA 4.901 4.901 4.707 0.194 RESID 149 (N): C 177.708 177.708 176.049 1.659 RESID 149 (N): CA 52.305 52.305 52.845 -0.540 RESID 149 (N): CB 38.477 38.477 38.860 -0.383 RESID 149 (N): H 7.891 7.891 7.646 0.245 RESID 150 (G): N 110.138 110.138 108.639 1.499 RESID 150 (G): C 174.368 174.368 173.470 0.898 RESID 150 (G): CA 45.257 45.257 45.048 0.209 RESID 150 (G): H 8.087 8.087 8.167 -0.080 RESID 151 (K): N 119.859 119.859 124.520 -4.661 RESID 151 (K): HA 4.466 4.466 4.277 0.189 RESID 151 (K): C 179.533 179.533 176.145 3.388 RESID 151 (K): CA 57.088 57.088 56.658 0.430 RESID 151 (K): CB 32.435 32.435 32.639 -0.204 RESID 151 (K): H 7.534 7.534 7.513 0.021 RESID 152 (T): N 116.442 116.442 123.986 -7.544 RESID 152 (T): HA 5.579 5.579 4.625 0.954 RESID 152 (T): C 176.969 176.969 175.097 1.872 RESID 152 (T): CA 60.097 60.097 62.584 -2.486 RESID 152 (T): CB 71.324 71.324 69.401 1.923 RESID 152 (T): H 8.837 8.837 8.259 0.578 RESID 153 (S): N 117.113 117.113 121.254 -4.141 RESID 153 (S): HA 4.574 4.574 4.273 0.301 RESID 153 (S): C 175.737 175.737 174.770 0.967 RESID 153 (S): CA 58.222 58.222 60.561 -2.339 RESID 153 (S): CB 63.922 63.922 63.635 0.287 RESID 153 (S): H 9.424 9.424 8.692 0.732 RESID 154 (K): N 119.347 119.347 120.989 -1.642 RESID 154 (K): HA 4.594 4.594 4.365 0.229 RESID 154 (K): C 175.436 175.436 176.177 -0.741 RESID 154 (K): CA 54.578 54.578 54.107 0.471 RESID 154 (K): CB 38.443 38.443 34.181 4.262 RESID 154 (K): H 7.566 7.566 7.701 -0.135 RESID 155 (K): N 121.869 121.869 124.852 -2.983 RESID 155 (K): HA 4.348 4.348 4.475 -0.127 RESID 155 (K): C 176.946 176.946 175.623 1.323 RESID 155 (K): CA 56.325 56.325 54.922 1.403 RESID 155 (K): CB 32.136 32.136 31.159 0.978 RESID 155 (K): H 8.820 8.820 8.307 0.513 RESID 156 (I): N 134.145 134.145 127.364 6.781 RESID 156 (I): HA 5.134 5.134 4.941 0.193 RESID 156 (I): C 177.451 177.451 175.803 1.648 RESID 156 (I): CA 59.538 59.538 60.747 -1.209 RESID 156 (I): CB 37.167 37.167 37.899 -0.732 RESID 156 (I): H 9.609 9.609 8.042 1.567 RESID 157 (T): N 117.447 117.447 117.928 -0.481 RESID 157 (T): HA 5.311 5.311 5.231 0.080 RESID 157 (T): C 174.572 174.572 174.553 0.019 RESID 157 (T): CA 59.679 59.679 59.088 0.591 RESID 157 (T): CB 72.708 72.708 71.712 0.996 RESID 157 (T): H 9.281 9.281 8.759 0.522 RESID 158 (I): N 121.950 121.950 123.449 -1.499 RESID 158 (I): HA 4.293 4.293 4.276 0.017 RESID 158 (I): C 175.631 175.631 176.519 -0.888 RESID 158 (I): CA 60.992 60.992 61.979 -0.987 RESID 158 (I): CB 36.826 36.826 36.460 0.366 RESID 158 (I): H 8.624 8.624 8.250 0.374 RESID 159 (A): N 132.727 132.727 130.263 2.464 RESID 159 (A): HA 4.179 4.179 4.053 0.126 RESID 159 (A): C 179.489 179.489 176.821 2.668 RESID 159 (A): CA 54.243 54.243 54.524 -0.281 RESID 159 (A): CB 18.804 18.804 19.451 -0.646 RESID 159 (A): H 8.910 8.910 8.722 0.188 RESID 160 (D): N 111.561 111.561 112.089 -0.528 RESID 160 (D): HA 4.937 4.937 4.899 0.038 RESID 160 (D): C 173.920 173.920 174.176 -0.256 RESID 160 (D): CA 52.873 52.873 53.945 -1.072 RESID 160 (D): CB 43.620 43.620 43.627 -0.007 RESID 160 (D): H 8.107 8.107 7.740 0.367 RESID 161 (C): N 116.145 116.145 119.632 -3.487 RESID 161 (C): HA 4.626 4.626 5.761 -1.135 RESID 161 (C): C 173.426 173.426 174.601 -1.175 RESID 161 (C): CA 55.518 55.518 56.844 -1.326 RESID 161 (C): CB 31.463 31.463 31.964 -0.501 RESID 161 (C): H 8.640 8.640 8.641 -0.001 RESID 162 (G): N 104.114 104.114 108.376 -4.262 RESID 162 (G): C 171.116 171.116 173.205 -2.089 RESID 162 (G): CA 45.436 45.436 44.741 0.695 RESID 162 (G): H 6.889 6.889 8.802 -1.913 RESID 163 (Q): N 121.022 121.022 118.792 2.230 RESID 163 (Q): HA 5.150 5.150 4.176 0.974 RESID 163 (Q): C 176.548 176.548 175.295 1.253 RESID 163 (Q): CA 54.794 54.794 56.385 -1.591 RESID 163 (Q): CB 30.765 30.765 29.113 1.651 RESID 163 (Q): H 9.062 9.062 7.999 1.063 RESID 164 (L): N 126.034 126.034 125.914 0.120 RESID 164 (L): HA 4.641 4.641 4.386 0.255 RESID 164 (L): C 177.108 177.108 175.850 1.258 RESID 164 (L): CA 55.036 55.036 54.751 0.285 RESID 164 (L): CB 43.560 43.560 41.682 1.878 RESID 164 (L): H 8.639 8.639 8.339 0.300 N HA C CA CB H RESID 3 (N): -1.599 0.067 ----- 0.030 -1.265 0.668 RESID 4 (P): ----- 0.361 0.099 0.019 0.820 ----- RESID 5 (T): -7.526 0.637 2.346 -1.345 1.345 0.684 RESID 6 (V): -3.035 0.970 0.964 -1.849 3.912 0.129 RESID 7 (F): -9.595 0.823 0.151 -0.145 1.836 0.549 RESID 8 (F): -7.372 -0.021 1.781 -1.520 -0.430 0.938 RESID 9 (D): 2.461 0.661 1.291 1.258 -1.285 0.804 RESID 10 (I): -0.148 1.053 2.288 -1.371 1.379 0.801 RESID 11 (A): 0.863 0.137 0.402 0.869 0.850 0.877 RESID 12 (V): -6.014 0.666 1.760 -1.838 1.244 0.638 RESID 13 (D): 3.393 0.134 0.428 0.539 0.978 0.819 RESID 14 (G): -1.850 ----- 0.244 0.157 ----- 0.192 RESID 15 (E): 0.458 0.189 ----- -0.201 1.057 0.432 RESID 16 (P): ----- -0.109 0.860 1.006 0.733 ----- RESID 17 (L): -1.558 0.459 -0.042 -0.262 1.297 0.672 RESID 18 (G): -1.682 ----- -0.735 -0.290 ----- -0.229 RESID 19 (R): 1.174 1.091 0.820 -0.265 1.285 -0.078 RESID 20 (V): 2.044 0.001 0.386 -0.173 -0.065 1.094 RESID 21 (S): 0.755 0.394 1.720 -1.572 0.492 0.112 RESID 22 (F): -3.949 0.352 1.023 -0.530 1.595 0.493 RESID 23 (E): -1.688 0.573 0.234 -0.682 2.323 0.019 RESID 24 (L): -4.761 0.147 1.139 -2.002 0.673 -0.273 RESID 25 (F): 1.708 0.437 1.896 -2.710 -0.844 -0.340 RESID 26 (A): 3.186 -0.395 -0.093 0.060 0.360 0.598 RESID 27 (D): -0.633 -0.377 1.279 -0.143 -1.587 0.679 RESID 28 (K): -0.694 0.091 0.624 -1.064 0.684 -0.041 RESID 29 (V): 0.229 -0.234 ----- -0.533 0.023 0.254 RESID 30 (P): ----- 0.163 3.151 0.440 -0.324 ----- RESID 31 (K): 6.879 -0.031 3.972 1.122 0.214 2.258 RESID 32 (T): 8.551 -0.305 2.447 1.798 0.022 2.606 RESID 33 (A): 1.357 -0.296 -0.159 0.573 0.071 1.058 RESID 34 (E): -1.613 0.530 -0.151 -0.504 -1.210 -0.083 RESID 35 (N): -3.215 -0.208 -1.694 0.674 1.472 -0.790 RESID 36 (F): -2.438 -0.023 2.219 0.523 0.685 -0.395 RESID 37 (R): 0.661 -0.181 1.109 0.639 -0.282 0.651 RESID 38 (A): -2.425 -0.230 3.250 0.028 -0.179 0.810 RESID 39 (L): 2.211 -0.366 1.868 -0.224 -0.396 0.242 RESID 40 (S): 4.800 -0.010 -0.806 1.625 -0.373 0.062 RESID 41 (T): -3.092 0.234 2.528 -1.014 0.079 -0.013 RESID 42 (G): -2.574 ----- 2.803 0.206 ----- -0.198 RESID 43 (E): -2.240 0.109 -0.209 0.236 ----- 0.045 RESID 44 (K): 2.375 0.072 0.950 -0.045 -1.313 1.576 RESID 45 (G): -1.999 ----- -1.313 -1.284 ----- 0.366 RESID 46 (F): -6.136 0.485 -2.880 -3.190 0.737 -0.818 RESID 47 (G): -1.920 ----- -2.362 0.004 ----- -0.281 RESID 48 (Y): -6.418 0.100 3.056 -1.435 1.555 -1.142 RESID 49 (K): -0.317 -0.695 1.422 6.117 -1.928 0.677 RESID 50 (G): 2.063 ----- 1.093 0.277 ----- 1.012 RESID 51 (S): 1.479 0.493 -1.840 0.394 0.078 0.660 RESID 52 (C): -11.707 0.805 3.343 -1.346 2.158 1.601 RESID 53 (F): -1.657 0.050 0.045 0.419 0.086 -0.263 RESID 54 (H): -1.493 0.007 2.047 1.096 -0.321 -0.735 RESID 55 (R): 2.136 0.194 0.553 0.364 2.853 0.109 RESID 56 (I): -0.326 -0.227 0.443 1.224 0.156 0.385 RESID 57 (I): 2.317 0.130 ----- 0.194 -1.119 -0.202 RESID 58 (P): ----- 0.036 0.924 -0.393 0.277 ----- RESID 59 (G): 2.842 ----- -0.295 -0.992 ----- 0.958 RESID 60 (F): 0.109 0.175 0.972 -1.079 -2.087 0.248 RESID 61 (M): -0.330 0.287 1.553 -0.139 -0.535 -0.151 RESID 62 (C): -5.409 0.051 -0.267 -0.961 2.422 -0.363 RESID 63 (Q): -0.682 0.261 0.142 0.045 -0.006 0.806 RESID 64 (G): -0.981 ----- 1.070 2.026 ----- -0.827 RESID 65 (G): -0.590 ----- 1.757 0.894 ----- 1.612 RESID 66 (D): 1.710 -0.068 2.322 -2.857 -1.193 2.259 RESID 67 (F): -9.467 0.108 0.800 -3.511 -1.538 -1.068 RESID 68 (T): -9.055 0.205 2.126 -1.455 -0.330 -1.305 RESID 69 (R): 0.426 0.544 ----- -1.781 3.884 -0.455 RESID 70 (H): -8.540 0.232 -0.081 -1.360 -1.131 -1.071 RESID 71 (N): -5.481 0.578 0.622 -1.343 2.525 -0.589 RESID 72 (G): -2.757 ----- 2.617 -1.153 ----- 1.365 RESID 73 (T): -2.808 0.112 2.244 0.457 -0.803 0.579 RESID 74 (G): 3.399 ----- 1.866 -0.331 ----- 0.657 RESID 75 (G): 1.701 ----- -1.067 -0.891 ----- 0.159 RESID 76 (K): -3.803 -0.248 -3.381 0.144 1.471 -0.580 RESID 77 (S): -0.324 0.554 0.279 -0.275 4.692 -0.372 RESID 78 (I): -4.388 -0.136 1.130 0.536 -0.208 -0.090 RESID 79 (Y): 1.260 0.117 0.311 -1.175 0.993 0.679 RESID 80 (G): -1.236 ----- ----- 1.256 ----- -0.143 RESID 81 (E): -0.629 0.012 1.180 1.635 -0.128 0.269 RESID 82 (K): 0.269 0.750 1.492 -1.457 0.510 0.326 RESID 83 (F): 2.034 0.030 0.945 -0.172 -0.548 0.140 RESID 84 (E): 1.172 -0.451 1.943 1.052 -1.234 0.827 RESID 85 (D): -2.340 -0.203 1.282 0.022 -0.915 0.403 RESID 86 (E): 7.643 -0.263 1.519 2.318 1.522 0.608 RESID 87 (N): -7.405 -0.430 -1.633 0.411 -0.085 -0.498 RESID 88 (F): -2.158 1.138 3.393 -1.055 -0.622 0.030 RESID 89 (I): 0.307 -0.147 2.272 0.895 0.787 0.619 RESID 90 (L): -0.199 0.188 1.796 0.045 -0.700 -0.093 RESID 91 (K): -0.657 0.008 2.060 -0.582 0.084 -0.233 RESID 92 (H): 1.239 -0.347 3.658 1.004 -2.232 1.734 RESID 93 (T): -2.172 -0.291 2.358 1.325 0.043 -0.288 RESID 94 (G): -0.897 ----- 6.092 ----- ----- 0.155 RESID 95 (P): ----- -0.368 ----- 0.160 -0.576 ----- RESID 96 (G): 0.347 ----- -0.762 -0.297 ----- 0.744 RESID 97 (I): 0.458 0.157 -0.235 -1.153 1.189 -0.818 RESID 98 (L): -1.283 0.296 0.599 0.010 -0.156 -0.224 RESID 99 (S): -3.057 0.373 2.818 -2.113 -1.157 -0.209 RESID 100 (M): 0.169 0.934 3.736 -1.853 ----- 0.172 RESID 101 (A): 2.155 -0.340 0.268 -0.987 -0.926 0.019 RESID 102 (N): -6.116 -0.086 1.017 1.510 0.735 -0.137 RESID 103 (A): 3.416 0.380 0.587 -2.965 -0.426 0.116 RESID 104 (G): 5.343 ----- ----- -0.887 ----- 0.507 RESID 105 (P): ----- -0.315 0.097 0.610 0.266 ----- RESID 106 (N): 0.099 -0.315 1.170 -0.462 -0.568 0.030 RESID 107 (T): -2.417 0.210 0.528 -2.776 -0.543 2.472 RESID 108 (N): 0.531 -0.038 -0.523 1.348 0.315 0.021 RESID 109 (G): -0.097 ----- -1.152 0.584 ----- 0.742 RESID 110 (S): 1.158 -0.202 3.437 0.337 0.891 1.278 RESID 111 (Q): 4.450 0.285 4.230 0.516 2.815 0.313 RESID 112 (F): 4.233 0.790 -0.298 -0.631 1.275 -0.141 RESID 113 (F): -0.538 0.279 1.195 0.035 0.992 1.158 RESID 114 (I): -2.970 -0.049 2.277 0.369 1.350 0.606 RESID 115 (C): -1.518 -0.312 1.492 4.867 1.450 0.704 RESID 116 (T): 1.620 0.117 4.006 -2.190 -2.183 0.336 RESID 117 (A): -1.765 -0.220 0.659 0.079 1.447 0.086 RESID 118 (K): 0.320 -0.508 0.938 1.541 2.619 0.110 RESID 119 (T): 3.338 0.053 3.245 -2.778 0.517 -0.749 RESID 120 (E): 0.612 0.104 0.533 0.981 -0.094 1.311 RESID 121 (W): 1.988 0.188 0.985 2.788 -1.509 -0.449 RESID 122 (L): 1.380 0.109 -3.724 -0.492 -1.531 0.225 RESID 123 (D): 1.403 0.712 2.152 -0.211 -1.220 0.071 RESID 124 (G): -1.407 ----- -0.928 0.380 ----- 1.110 RESID 125 (K): -6.135 -0.298 0.570 0.889 1.337 0.142 RESID 126 (H): 0.331 0.240 -0.412 -2.092 1.224 -1.041 RESID 127 (V): -0.942 0.402 1.371 1.007 0.810 0.757 RESID 128 (V): 8.441 0.444 0.313 -0.486 -0.329 1.452 RESID 129 (F): -0.354 0.322 -0.292 -1.081 1.847 0.265 RESID 130 (G): 4.461 ----- -0.409 3.202 ----- 0.250 RESID 131 (K): -5.617 0.367 1.511 -0.930 -0.795 0.427 RESID 132 (V): -3.861 -0.066 1.154 1.076 0.167 0.449 RESID 133 (K): 4.038 -0.009 -0.611 0.593 0.400 0.746 RESID 134 (E): -1.815 0.051 0.293 -0.512 0.368 0.195 RESID 135 (G): -3.289 ----- 2.627 0.700 ----- -0.240 RESID 136 (M): 2.912 0.236 1.697 -1.254 -2.135 0.674 RESID 137 (N): -1.996 -0.172 0.880 -0.426 -1.801 0.202 RESID 138 (I): 4.134 -0.104 0.970 -1.520 -2.455 0.133 RESID 139 (V): 1.442 0.360 0.827 -1.030 -0.227 -0.517 RESID 140 (E): -1.513 0.064 1.725 0.105 0.859 0.349 RESID 141 (A): -0.485 -0.006 1.803 0.017 -0.314 -0.089 RESID 142 (M): 1.345 -0.607 0.412 1.011 1.307 0.075 RESID 143 (E): -4.452 -0.322 0.226 0.297 1.018 -0.202 RESID 144 (R): -2.955 -0.058 0.440 -0.498 -0.346 -0.217 RESID 145 (F): -0.996 0.297 0.790 -1.644 0.105 0.328 RESID 146 (G): -0.983 ----- -0.232 -0.231 ----- 0.023 RESID 147 (S): -3.018 -0.017 0.495 2.241 0.838 0.001 RESID 148 (R): -0.665 0.061 0.995 1.741 0.165 0.067 RESID 149 (N): -3.362 0.194 1.659 -0.540 -0.383 0.245 RESID 150 (G): 1.499 ----- 0.898 0.209 ----- -0.080 RESID 151 (K): -4.661 0.189 3.388 0.430 -0.204 0.021 RESID 152 (T): -7.544 0.954 1.872 -2.486 1.923 0.578 RESID 153 (S): -4.141 0.301 0.967 -2.339 0.287 0.732 RESID 154 (K): -1.642 0.229 -0.741 0.471 4.262 -0.135 RESID 155 (K): -2.983 -0.127 1.323 1.403 0.978 0.513 RESID 156 (I): 6.781 0.193 1.648 -1.209 -0.732 1.567 RESID 157 (T): -0.481 0.080 0.019 0.591 0.996 0.522 RESID 158 (I): -1.499 0.017 -0.888 -0.987 0.366 0.374 RESID 159 (A): 2.464 0.126 2.668 -0.281 -0.646 0.188 RESID 160 (D): -0.528 0.038 -0.256 -1.072 -0.007 0.367 RESID 161 (C): -3.487 -1.135 -1.175 -1.326 -0.501 -0.001 RESID 162 (G): -4.262 ----- -2.089 0.695 ----- -1.913 RESID 163 (Q): 2.230 0.974 1.253 -1.591 1.651 1.063 RESID 164 (L): 0.120 0.255 1.258 0.285 1.878 0.300 DATA CS_STAT_INFO N RMS: 3.715 ppm Count: 157 Average Difference: 0.854 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 183 Average Difference: -0.138 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.763 ppm Count: 155 Average Difference: -0.960 +/- 1.484 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 162 Average Difference: 0.159 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 138 Average Difference: -0.318 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 157 Average Difference: -0.280 +/- 0.698 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.341 -11.080 RESID 2 (V): HA 4.126 4.126 4.278 -0.152 RESID 2 (V): C 176.404 176.404 175.148 1.256 RESID 2 (V): CA 61.417 61.417 62.228 -0.811 RESID 2 (V): CB 33.763 33.763 32.295 1.468 RESID 2 (V): H 8.447 8.447 8.211 0.236 RESID 3 (N): N 126.056 126.056 120.733 5.323 RESID 3 (N): HA 5.205 5.205 4.687 0.518 RESID 3 (N): CA 50.987 50.987 52.575 -1.587 RESID 3 (N): CB 38.031 38.031 38.614 -0.583 RESID 3 (N): H 8.666 8.666 7.934 0.732 RESID 4 (P): HA 4.818 4.818 4.530 0.288 RESID 4 (P): C 176.242 176.242 175.831 0.411 RESID 4 (P): CA 62.832 62.832 62.826 0.006 RESID 4 (P): CB 33.162 33.162 32.319 0.842 RESID 5 (T): N 115.265 115.265 118.982 -3.717 RESID 5 (T): HA 5.759 5.759 5.092 0.667 RESID 5 (T): C 176.483 176.483 174.043 2.440 RESID 5 (T): CA 60.867 60.867 61.557 -0.690 RESID 5 (T): CB 71.050 71.050 71.305 -0.255 RESID 5 (T): H 8.787 8.787 8.197 0.590 RESID 6 (V): N 120.640 120.640 121.616 -0.976 RESID 6 (V): HA 5.379 5.379 4.468 0.911 RESID 6 (V): C 174.710 174.710 173.519 1.191 RESID 6 (V): CA 58.881 58.881 60.532 -1.651 RESID 6 (V): CB 36.180 36.180 33.606 2.574 RESID 6 (V): H 8.805 8.805 8.738 0.067 RESID 7 (F): N 119.359 119.359 125.786 -6.427 RESID 7 (F): HA 5.948 5.948 5.177 0.771 RESID 7 (F): C 173.634 173.634 173.255 0.379 RESID 7 (F): CA 55.925 55.925 55.603 0.322 RESID 7 (F): CB 43.166 43.166 42.687 0.479 RESID 7 (F): H 8.995 8.995 8.039 0.956 RESID 8 (F): N 117.097 117.097 122.897 -5.800 RESID 8 (F): HA 5.367 5.367 5.077 0.290 RESID 8 (F): C 176.000 176.000 173.971 2.029 RESID 8 (F): CA 53.460 53.460 55.460 -2.000 RESID 8 (F): CB 42.791 42.791 43.357 -0.566 RESID 8 (F): H 9.571 9.571 8.502 1.069 RESID 9 (D): N 124.287 124.287 122.061 2.226 RESID 9 (D): HA 5.585 5.585 5.019 0.566 RESID 9 (D): C 176.286 176.286 174.766 1.520 RESID 9 (D): CA 54.831 54.831 53.841 0.990 RESID 9 (D): CB 41.366 41.366 43.141 -1.775 RESID 9 (D): H 9.301 9.301 8.738 0.563 RESID 10 (I): N 124.286 124.286 123.658 0.628 RESID 10 (I): HA 5.213 5.213 4.195 1.018 RESID 10 (I): C 177.031 177.031 174.733 2.298 RESID 10 (I): CA 58.233 58.233 59.299 -1.066 RESID 10 (I): CB 37.769 37.769 37.338 0.431 RESID 10 (I): H 9.059 9.059 8.324 0.735 RESID 11 (A): N 132.503 132.503 130.931 1.572 RESID 11 (A): HA 5.216 5.216 4.975 0.241 RESID 11 (A): C 175.928 175.928 175.294 0.634 RESID 11 (A): CA 50.948 50.948 50.394 0.554 RESID 11 (A): CB 22.804 22.804 22.130 0.674 RESID 11 (A): H 9.642 9.642 8.766 0.876 RESID 12 (V): N 118.551 118.551 124.328 -5.777 RESID 12 (V): HA 4.578 4.578 3.990 0.588 RESID 12 (V): C 177.347 177.347 175.643 1.704 RESID 12 (V): CA 60.457 60.457 61.750 -1.293 RESID 12 (V): CB 33.301 33.301 31.623 1.678 RESID 12 (V): H 8.984 8.984 8.399 0.585 RESID 13 (D): N 131.009 131.009 127.973 3.036 RESID 13 (D): HA 4.359 4.359 4.239 0.120 RESID 13 (D): C 176.795 176.795 176.348 0.447 RESID 13 (D): CA 55.880 55.880 55.434 0.446 RESID 13 (D): CB 39.999 39.999 39.257 0.742 RESID 13 (D): H 9.868 9.868 8.873 0.995 RESID 14 (G): N 101.848 101.848 104.773 -2.925 RESID 14 (G): C 174.700 174.700 174.354 0.346 RESID 14 (G): CA 45.303 45.303 45.106 0.197 RESID 14 (G): H 8.578 8.578 8.362 0.216 RESID 15 (E): N 123.331 123.331 122.523 0.808 RESID 15 (E): HA 4.891 4.891 4.784 0.107 RESID 15 (E): CA 52.932 52.932 53.057 -0.125 RESID 15 (E): CB 30.468 30.468 29.790 0.678 RESID 15 (E): H 8.086 8.086 7.660 0.426 RESID 16 (P): HA 4.240 4.240 4.469 -0.229 RESID 16 (P): C 177.072 177.072 176.310 0.762 RESID 16 (P): CA 64.838 64.838 63.298 1.540 RESID 16 (P): CB 32.368 32.368 32.014 0.354 RESID 17 (L): N 126.051 126.051 126.255 -0.204 RESID 17 (L): HA 4.739 4.739 4.291 0.448 RESID 17 (L): C 176.975 176.975 176.602 0.373 RESID 17 (L): CA 55.511 55.511 55.535 -0.024 RESID 17 (L): CB 44.257 44.257 42.960 1.297 RESID 17 (L): H 9.237 9.237 8.438 0.799 RESID 18 (G): N 102.496 102.496 105.428 -2.932 RESID 18 (G): C 170.997 170.997 171.497 -0.500 RESID 18 (G): CA 44.713 44.713 44.972 -0.259 RESID 18 (G): H 7.303 7.303 7.700 -0.397 RESID 19 (R): N 121.330 121.330 119.047 2.283 RESID 19 (R): HA 5.665 5.665 4.628 1.037 RESID 19 (R): C 176.011 176.011 174.377 1.634 RESID 19 (R): CA 55.106 55.106 55.083 0.023 RESID 19 (R): CB 33.587 33.587 33.543 0.044 RESID 19 (R): H 8.348 8.348 8.326 0.022 RESID 20 (V): N 126.859 126.859 121.144 5.715 RESID 20 (V): HA 4.650 4.650 4.559 0.091 RESID 20 (V): C 174.836 174.836 173.841 0.995 RESID 20 (V): CA 59.966 59.966 61.005 -1.039 RESID 20 (V): CB 35.034 35.034 35.840 -0.806 RESID 20 (V): H 9.400 9.400 8.463 0.937 RESID 21 (S): N 120.319 120.319 120.365 -0.046 RESID 21 (S): HA 5.565 5.565 5.438 0.127 RESID 21 (S): C 174.694 174.694 173.498 1.196 RESID 21 (S): CA 55.462 55.462 56.017 -0.555 RESID 21 (S): CB 66.546 66.546 64.837 1.709 RESID 21 (S): H 8.791 8.791 8.457 0.334 RESID 22 (F): N 119.239 119.239 125.954 -6.715 RESID 22 (F): HA 5.279 5.279 4.848 0.431 RESID 22 (F): C 176.190 176.190 174.544 1.646 RESID 22 (F): CA 55.882 55.882 56.601 -0.719 RESID 22 (F): CB 42.673 42.673 41.481 1.192 RESID 22 (F): H 9.553 9.553 9.233 0.320 RESID 23 (E): N 123.308 123.308 121.573 1.735 RESID 23 (E): HA 4.797 4.797 4.667 0.130 RESID 23 (E): C 175.673 175.673 175.299 0.374 RESID 23 (E): CA 55.119 55.119 54.715 0.404 RESID 23 (E): CB 32.058 32.058 32.056 0.001 RESID 23 (E): H 8.791 8.791 8.922 -0.131 RESID 24 (L): N 122.539 122.539 126.446 -3.907 RESID 24 (L): HA 4.749 4.749 4.619 0.130 RESID 24 (L): C 178.229 178.229 176.908 1.321 RESID 24 (L): CA 51.899 51.899 53.955 -2.056 RESID 24 (L): CB 43.248 43.248 42.785 0.463 RESID 24 (L): H 8.198 8.198 8.923 -0.725 RESID 25 (F): N 124.715 124.715 122.947 1.768 RESID 25 (F): HA 5.171 5.171 4.798 0.373 RESID 25 (F): C 177.485 177.485 175.620 1.865 RESID 25 (F): CA 54.699 54.699 57.153 -2.454 RESID 25 (F): CB 36.100 36.100 36.896 -0.796 RESID 25 (F): H 8.864 8.864 9.219 -0.355 RESID 26 (A): N 128.663 128.663 126.154 2.509 RESID 26 (A): HA 3.838 3.838 4.190 -0.352 RESID 26 (A): C 177.291 177.291 177.793 -0.502 RESID 26 (A): CA 54.316 54.316 54.385 -0.069 RESID 26 (A): CB 19.002 19.002 18.632 0.370 RESID 26 (A): H 8.480 8.480 7.870 0.610 RESID 27 (D): N 114.191 114.191 116.289 -2.098 RESID 27 (D): HA 4.197 4.197 4.504 -0.307 RESID 27 (D): C 177.976 177.976 176.971 1.005 RESID 27 (D): CA 55.410 55.410 55.444 -0.034 RESID 27 (D): CB 38.821 38.821 40.398 -1.577 RESID 27 (D): H 9.145 9.145 8.472 0.673 RESID 28 (K): N 118.107 118.107 118.948 -0.841 RESID 28 (K): HA 4.599 4.599 4.459 0.140 RESID 28 (K): C 177.840 177.840 177.154 0.686 RESID 28 (K): CA 56.262 56.262 57.431 -1.169 RESID 28 (K): CB 36.006 36.006 35.128 0.878 RESID 28 (K): H 7.569 7.569 7.649 -0.081 RESID 29 (V): N 114.551 114.551 114.045 0.506 RESID 29 (V): HA 4.487 4.487 4.778 -0.291 RESID 29 (V): CA 58.309 58.309 59.098 -0.789 RESID 29 (V): CB 32.078 32.078 32.499 -0.421 RESID 29 (V): H 8.364 8.364 8.098 0.266 RESID 30 (P): HA 4.450 4.450 4.313 0.137 RESID 30 (P): C 181.892 181.892 178.418 3.474 RESID 30 (P): CA 66.227 66.227 65.879 0.348 RESID 30 (P): CB 31.547 31.547 31.730 -0.183 RESID 31 (K): N 123.785 123.785 118.307 5.478 RESID 31 (K): HA 4.105 4.105 4.119 -0.014 RESID 31 (K): C 182.749 182.749 178.354 4.395 RESID 31 (K): CA 61.057 61.057 59.823 1.234 RESID 31 (K): CB 32.468 32.468 32.131 0.337 RESID 31 (K): H 10.684 10.684 7.983 2.701 RESID 32 (T): N 124.002 124.002 114.007 9.995 RESID 32 (T): HA 4.034 4.034 4.247 -0.213 RESID 32 (T): C 178.673 178.673 176.101 2.572 RESID 32 (T): CA 67.526 67.526 65.890 1.636 RESID 32 (T): CB 68.705 68.705 68.420 0.285 RESID 32 (T): H 10.320 10.320 8.299 2.021 RESID 33 (A): N 125.616 125.616 123.528 2.088 RESID 33 (A): HA 4.092 4.092 4.388 -0.296 RESID 33 (A): C 179.174 179.174 178.781 0.393 RESID 33 (A): CA 55.972 55.972 54.931 1.041 RESID 33 (A): CB 18.414 18.414 18.337 0.077 RESID 33 (A): H 9.311 9.311 8.041 1.270 RESID 34 (E): N 117.376 117.376 119.657 -2.281 RESID 34 (E): HA 4.556 4.556 3.915 0.641 RESID 34 (E): C 178.418 178.418 178.526 -0.108 RESID 34 (E): CA 58.238 58.238 59.526 -1.288 RESID 34 (E): CB 28.181 28.181 29.603 -1.422 RESID 34 (E): H 8.069 8.069 7.923 0.146 RESID 35 (N): N 115.722 115.722 118.241 -2.519 RESID 35 (N): HA 4.108 4.108 4.184 -0.076 RESID 35 (N): C 175.568 175.568 177.117 -1.549 RESID 35 (N): CA 56.768 56.768 56.030 0.738 RESID 35 (N): CB 39.644 39.644 38.120 1.524 RESID 35 (N): H 7.193 7.193 7.836 -0.643 RESID 36 (F): N 117.929 117.929 120.329 -2.400 RESID 36 (F): HA 4.158 4.158 4.122 0.036 RESID 36 (F): C 179.707 179.707 177.428 2.279 RESID 36 (F): CA 61.589 61.589 61.048 0.541 RESID 36 (F): CB 39.948 39.948 39.143 0.805 RESID 36 (F): H 7.065 7.065 7.323 -0.258 RESID 37 (R): N 121.048 121.048 120.277 0.771 RESID 37 (R): HA 3.685 3.685 3.906 -0.221 RESID 37 (R): C 179.000 179.000 178.238 0.762 RESID 37 (R): CA 60.515 60.515 59.736 0.779 RESID 37 (R): CB 29.880 29.880 30.319 -0.439 RESID 37 (R): H 8.975 8.975 8.073 0.902 RESID 38 (A): N 119.232 119.232 121.200 -1.968 RESID 38 (A): HA 4.126 4.126 4.474 -0.348 RESID 38 (A): C 183.365 183.365 179.656 3.709 RESID 38 (A): CA 54.477 54.477 54.148 0.329 RESID 38 (A): CB 18.405 18.405 18.588 -0.183 RESID 38 (A): H 8.741 8.741 7.907 0.834 RESID 39 (L): N 120.723 120.723 118.674 2.049 RESID 39 (L): HA 3.800 3.800 4.150 -0.350 RESID 39 (L): C 180.481 180.481 178.984 1.497 RESID 39 (L): CA 57.268 57.268 57.645 -0.377 RESID 39 (L): CB 41.218 41.218 41.749 -0.531 RESID 39 (L): H 8.212 8.212 7.926 0.286 RESID 40 (S): N 119.210 119.210 115.117 4.093 RESID 40 (S): HA 4.341 4.341 4.302 0.039 RESID 40 (S): C 175.380 175.380 176.534 -1.154 RESID 40 (S): CA 62.924 62.924 61.878 1.046 RESID 40 (S): CB 62.992 62.992 62.782 0.210 RESID 40 (S): H 7.938 7.938 8.060 -0.122 RESID 41 (T): N 108.556 108.556 111.155 -2.599 RESID 41 (T): HA 4.508 4.508 4.186 0.322 RESID 41 (T): C 179.088 179.088 176.082 3.006 RESID 41 (T): CA 62.492 62.492 63.617 -1.125 RESID 41 (T): CB 69.663 69.663 69.159 0.504 RESID 41 (T): H 8.017 8.017 7.832 0.185 RESID 42 (G): N 108.433 108.433 110.834 -2.401 RESID 42 (G): C 178.676 178.676 175.845 2.831 RESID 42 (G): CA 45.840 45.840 45.598 0.242 RESID 42 (G): H 7.621 7.621 7.761 -0.140 RESID 43 (E): N 118.777 118.777 120.132 -1.355 RESID 43 (E): HA 4.171 4.171 4.108 0.063 RESID 43 (E): C 177.458 177.458 177.417 0.041 RESID 43 (E): CA 58.580 58.580 58.000 0.580 RESID 43 (E): H 8.049 8.049 8.132 -0.083 RESID 44 (K): N 118.526 118.526 116.193 2.333 RESID 44 (K): HA 4.342 4.342 4.335 0.007 RESID 44 (K): C 177.590 177.590 176.392 1.198 RESID 44 (K): CA 54.405 54.405 54.370 0.035 RESID 44 (K): CB 30.488 30.488 32.104 -1.616 RESID 44 (K): H 9.123 9.123 7.338 1.785 RESID 45 (G): N 105.553 105.553 108.690 -3.137 RESID 45 (G): C 173.518 173.518 174.223 -0.705 RESID 45 (G): CA 44.612 44.612 45.870 -1.258 RESID 45 (G): H 7.970 7.970 7.585 0.385 RESID 46 (F): N 113.753 113.753 117.857 -4.104 RESID 46 (F): HA 4.678 4.678 4.430 0.248 RESID 46 (F): C 173.684 173.684 175.942 -2.258 RESID 46 (F): CA 54.077 54.077 56.672 -2.595 RESID 46 (F): CB 39.658 39.658 40.009 -0.351 RESID 46 (F): H 6.469 6.469 7.682 -1.213 RESID 47 (G): N 104.722 104.722 108.247 -3.525 RESID 47 (G): C 172.446 172.446 174.884 -2.438 RESID 47 (G): CA 45.601 45.601 45.660 -0.059 RESID 47 (G): H 7.756 7.756 8.215 -0.459 RESID 48 (Y): N 113.796 113.796 120.491 -6.695 RESID 48 (Y): HA 4.270 4.270 4.222 0.048 RESID 48 (Y): C 178.924 178.924 176.031 2.893 RESID 48 (Y): CA 57.365 57.365 59.004 -1.639 RESID 48 (Y): CB 38.832 38.832 37.415 1.417 RESID 48 (Y): H 6.948 6.948 8.091 -1.143 RESID 49 (K): N 124.858 124.858 125.364 -0.506 RESID 49 (K): HA 3.655 3.655 4.428 -0.773 RESID 49 (K): C 178.388 178.388 176.939 1.449 RESID 49 (K): CA 61.018 61.018 55.244 5.774 RESID 49 (K): CB 31.484 31.484 34.051 -2.567 RESID 49 (K): H 8.493 8.493 7.901 0.592 RESID 50 (G): N 117.833 117.833 115.580 2.253 RESID 50 (G): C 175.259 175.259 174.465 0.794 RESID 50 (G): CA 45.495 45.495 45.441 0.054 RESID 50 (G): H 9.509 9.509 8.444 1.065 RESID 51 (S): N 116.413 116.413 116.634 -0.221 RESID 51 (S): HA 4.516 4.516 4.424 0.092 RESID 51 (S): C 172.808 172.808 175.225 -2.417 RESID 51 (S): CA 59.043 59.043 59.300 -0.257 RESID 51 (S): CB 63.781 63.781 63.282 0.498 RESID 51 (S): H 8.436 8.436 7.931 0.505 RESID 52 (C): N 115.156 115.156 124.447 -9.291 RESID 52 (C): HA 5.932 5.932 4.935 0.997 RESID 52 (C): C 177.437 177.437 174.756 2.681 RESID 52 (C): CA 55.998 55.998 56.948 -0.950 RESID 52 (C): CB 31.953 31.953 27.695 4.258 RESID 52 (C): H 9.875 9.875 8.645 1.230 RESID 53 (F): N 123.068 123.068 125.835 -2.767 RESID 53 (F): HA 4.899 4.899 4.387 0.512 RESID 53 (F): C 175.886 175.886 175.880 0.006 RESID 53 (F): CA 58.389 58.389 58.409 -0.020 RESID 53 (F): CB 39.535 39.535 37.023 2.512 RESID 53 (F): H 8.732 8.732 9.226 -0.494 RESID 54 (H): N 120.227 120.227 118.275 1.952 RESID 54 (H): HA 4.763 4.763 4.915 -0.152 RESID 54 (H): C 176.409 176.409 174.725 1.684 RESID 54 (H): CA 57.323 57.323 54.888 2.435 RESID 54 (H): CB 31.542 31.542 30.887 0.655 RESID 54 (H): H 7.696 7.696 7.702 -0.006 RESID 55 (R): N 123.202 123.202 121.014 2.188 RESID 55 (R): HA 5.118 5.118 5.360 -0.242 RESID 55 (R): C 174.511 174.511 173.563 0.948 RESID 55 (R): CA 54.913 54.913 55.343 -0.430 RESID 55 (R): CB 33.805 33.805 32.060 1.745 RESID 55 (R): H 7.089 7.089 7.235 -0.146 RESID 56 (I): N 126.621 126.621 126.214 0.407 RESID 56 (I): HA 4.659 4.659 4.759 -0.100 RESID 56 (I): C 174.633 174.633 173.934 0.699 RESID 56 (I): CA 61.585 61.585 60.481 1.104 RESID 56 (I): CB 41.452 41.452 42.515 -1.063 RESID 56 (I): H 9.201 9.201 8.898 0.303 RESID 57 (I): N 127.965 127.965 124.752 3.213 RESID 57 (I): HA 5.248 5.248 5.162 0.086 RESID 57 (I): CA 57.685 57.685 57.668 0.017 RESID 57 (I): CB 40.236 40.236 41.538 -1.302 RESID 57 (I): H 8.753 8.753 9.033 -0.280 RESID 58 (P): HA 4.382 4.382 4.436 -0.054 RESID 58 (P): C 178.669 178.669 177.851 0.818 RESID 58 (P): CA 63.086 63.086 63.265 -0.179 RESID 58 (P): CB 31.996 31.996 31.864 0.132 RESID 59 (G): N 114.176 114.176 111.679 2.497 RESID 59 (G): C 173.281 173.281 173.443 -0.162 RESID 59 (G): CA 45.259 45.259 45.909 -0.650 RESID 59 (G): H 9.752 9.752 8.614 1.138 RESID 60 (F): N 119.241 119.241 117.984 1.257 RESID 60 (F): HA 5.153 5.153 5.015 0.138 RESID 60 (F): C 174.401 174.401 173.013 1.388 RESID 60 (F): CA 56.867 56.867 57.894 -1.027 RESID 60 (F): CB 39.954 39.954 41.634 -1.680 RESID 60 (F): H 8.196 8.196 8.162 0.034 RESID 61 (M): N 111.262 111.262 118.313 -7.051 RESID 61 (M): HA 5.369 5.369 4.983 0.386 RESID 61 (M): C 175.163 175.163 173.204 1.959 RESID 61 (M): CA 55.062 55.062 54.461 0.601 RESID 61 (M): CB 35.010 35.010 35.850 -0.840 RESID 61 (M): H 8.128 8.128 8.292 -0.164 RESID 62 (C): N 114.848 114.848 123.535 -8.687 RESID 62 (C): HA 4.941 4.941 4.988 -0.047 RESID 62 (C): C 174.075 174.075 173.661 0.414 RESID 62 (C): CA 57.485 57.485 56.602 0.883 RESID 62 (C): CB 30.392 30.392 28.612 1.780 RESID 62 (C): H 8.501 8.501 8.901 -0.400 RESID 63 (Q): N 126.854 126.854 126.546 0.308 RESID 63 (Q): HA 5.410 5.410 4.846 0.564 RESID 63 (Q): C 175.024 175.024 174.630 0.394 RESID 63 (Q): CA 54.691 54.691 54.365 0.326 RESID 63 (Q): CB 30.529 30.529 31.797 -1.268 RESID 63 (Q): H 9.671 9.671 8.708 0.963 RESID 64 (G): N 110.745 110.745 111.923 -1.178 RESID 64 (G): C 174.113 174.113 171.878 2.235 RESID 64 (G): CA 44.788 44.788 42.346 2.442 RESID 64 (G): H 7.401 7.401 7.557 -0.156 RESID 65 (G): N 105.815 105.815 105.064 0.751 RESID 65 (G): C 176.175 176.175 171.595 4.580 RESID 65 (G): CA 46.659 46.659 45.314 1.345 RESID 65 (G): H 9.265 9.265 7.030 2.235 RESID 66 (D): N 123.911 123.911 118.377 5.534 RESID 66 (D): HA 4.337 4.337 5.156 -0.819 RESID 66 (D): C 177.105 177.105 176.330 0.775 RESID 66 (D): CA 51.592 51.592 51.672 -0.081 RESID 66 (D): CB 38.926 38.926 44.159 -5.233 RESID 66 (D): H 9.950 9.950 8.180 1.770 RESID 67 (F): N 116.285 116.285 121.424 -5.139 RESID 67 (F): HA 4.655 4.655 4.258 0.397 RESID 67 (F): C 175.240 175.240 175.786 -0.546 RESID 67 (F): CA 55.683 55.683 59.274 -3.591 RESID 67 (F): CB 39.480 39.480 40.147 -0.667 RESID 67 (F): H 6.660 6.660 8.675 -2.015 RESID 68 (T): N 109.280 109.280 116.414 -7.134 RESID 68 (T): HA 4.692 4.692 4.299 0.393 RESID 68 (T): C 176.514 176.514 174.621 1.893 RESID 68 (T): CA 61.962 61.962 63.030 -1.068 RESID 68 (T): CB 68.922 68.922 69.488 -0.566 RESID 68 (T): H 7.400 7.400 8.014 -0.614 RESID 69 (R): N 122.125 122.125 120.167 1.958 RESID 69 (R): HA 4.421 4.421 3.885 0.536 RESID 69 (R): CA 55.265 55.265 57.669 -2.404 RESID 69 (R): CB 31.727 31.727 27.933 3.794 RESID 69 (R): H 8.719 8.719 8.952 -0.233 RESID 70 (H): N 111.574 111.574 119.164 -7.590 RESID 70 (H): HA 4.451 4.451 4.211 0.240 RESID 70 (H): C 175.306 175.306 175.002 0.304 RESID 70 (H): CA 57.193 57.193 58.687 -1.494 RESID 70 (H): CB 28.587 28.587 29.752 -1.165 RESID 70 (H): H 6.865 6.865 7.993 -1.128 RESID 71 (N): N 112.710 112.710 117.907 -5.197 RESID 71 (N): HA 4.673 4.673 4.378 0.295 RESID 71 (N): C 176.752 176.752 175.901 0.851 RESID 71 (N): CA 52.366 52.366 54.343 -1.977 RESID 71 (N): CB 39.036 39.036 37.321 1.715 RESID 71 (N): H 7.594 7.594 8.269 -0.675 RESID 72 (G): N 110.452 110.452 113.367 -2.915 RESID 72 (G): C 176.669 176.669 174.084 2.585 RESID 72 (G): CA 44.887 44.887 45.652 -0.765 RESID 72 (G): H 9.642 9.642 8.376 1.266 RESID 73 (T): N 112.024 112.024 115.061 -3.037 RESID 73 (T): HA 4.541 4.541 4.379 0.162 RESID 73 (T): C 176.905 176.905 173.696 3.209 RESID 73 (T): CA 62.235 62.235 62.293 -0.058 RESID 73 (T): CB 70.677 70.677 71.245 -0.568 RESID 73 (T): H 7.967 7.967 7.319 0.648 RESID 74 (G): N 113.872 113.872 111.956 1.916 RESID 74 (G): C 176.149 176.149 174.575 1.574 RESID 74 (G): CA 45.126 45.126 45.727 -0.601 RESID 74 (G): H 8.711 8.711 8.135 0.576 RESID 75 (G): N 109.032 109.032 106.155 2.877 RESID 75 (G): C 173.012 173.012 173.898 -0.886 RESID 75 (G): CA 43.371 43.371 44.269 -0.898 RESID 75 (G): H 8.117 8.117 8.280 -0.163 RESID 76 (K): N 115.705 115.705 120.679 -4.974 RESID 76 (K): HA 4.623 4.623 4.549 0.074 RESID 76 (K): C 173.512 173.512 175.879 -2.367 RESID 76 (K): CA 55.975 55.975 56.502 -0.527 RESID 76 (K): CB 34.648 34.648 33.031 1.617 RESID 76 (K): H 7.034 7.034 7.561 -0.527 RESID 77 (S): N 114.354 114.354 114.308 0.046 RESID 77 (S): HA 5.240 5.240 4.738 0.502 RESID 77 (S): C 176.746 176.746 176.447 0.299 RESID 77 (S): CA 57.077 57.077 57.062 0.015 RESID 77 (S): CB 69.863 69.863 66.406 3.457 RESID 77 (S): H 7.793 7.793 8.005 -0.212 RESID 78 (I): N 111.394 111.394 116.401 -5.007 RESID 78 (I): HA 4.208 4.208 4.352 -0.144 RESID 78 (I): C 176.973 176.973 175.509 1.464 RESID 78 (I): CA 63.675 63.675 63.235 0.440 RESID 78 (I): CB 37.434 37.434 37.950 -0.516 RESID 78 (I): H 8.584 8.584 8.715 -0.131 RESID 79 (Y): N 120.757 120.757 118.774 1.983 RESID 79 (Y): HA 4.718 4.718 4.493 0.225 RESID 79 (Y): C 176.316 176.316 175.885 0.431 RESID 79 (Y): CA 56.216 56.216 57.849 -1.633 RESID 79 (Y): CB 38.891 38.891 37.733 1.159 RESID 79 (Y): H 8.058 8.058 7.767 0.291 RESID 80 (G): N 106.521 106.521 107.475 -0.954 RESID 80 (G): CA 46.021 46.021 44.974 1.047 RESID 80 (G): H 7.152 7.152 7.302 -0.150 RESID 81 (E): N 122.638 122.638 123.931 -1.293 RESID 81 (E): HA 4.008 4.008 4.059 -0.051 RESID 81 (E): C 176.729 176.729 175.605 1.124 RESID 81 (E): CA 60.602 60.602 58.936 1.666 RESID 81 (E): CB 29.927 29.927 30.034 -0.107 RESID 81 (E): H 8.884 8.884 8.618 0.266 RESID 82 (K): N 112.369 112.369 112.342 0.027 RESID 82 (K): HA 5.577 5.577 4.440 1.137 RESID 82 (K): C 176.495 176.495 174.783 1.712 RESID 82 (K): CA 53.906 53.906 55.797 -1.891 RESID 82 (K): CB 36.614 36.614 35.094 1.520 RESID 82 (K): H 7.845 7.845 7.596 0.249 RESID 83 (F): N 116.638 116.638 114.451 2.187 RESID 83 (F): HA 5.000 5.000 4.996 0.004 RESID 83 (F): C 174.501 174.501 173.261 1.240 RESID 83 (F): CA 56.032 56.032 56.308 -0.276 RESID 83 (F): CB 41.258 41.258 41.100 0.158 RESID 83 (F): H 9.184 9.184 8.663 0.521 RESID 84 (E): N 119.642 119.642 117.993 1.649 RESID 84 (E): HA 3.862 3.862 4.328 -0.466 RESID 84 (E): C 177.248 177.248 175.446 1.802 RESID 84 (E): CA 56.452 56.452 54.308 2.144 RESID 84 (E): CB 29.329 29.329 31.311 -1.982 RESID 84 (E): H 9.294 9.294 8.470 0.824 RESID 85 (D): N 118.870 118.870 120.370 -1.500 RESID 85 (D): HA 4.285 4.285 4.504 -0.219 RESID 85 (D): C 177.100 177.100 176.495 0.605 RESID 85 (D): CA 54.486 54.486 54.809 -0.322 RESID 85 (D): CB 40.954 40.954 41.124 -0.170 RESID 85 (D): H 8.609 8.609 8.445 0.164 RESID 86 (E): N 131.636 131.636 124.187 7.449 RESID 86 (E): HA 3.851 3.851 4.129 -0.278 RESID 86 (E): C 177.266 177.266 175.551 1.715 RESID 86 (E): CA 60.354 60.354 58.756 1.598 RESID 86 (E): CB 31.877 31.877 30.802 1.075 RESID 86 (E): H 9.474 9.474 8.819 0.655 RESID 87 (N): N 106.916 106.916 111.892 -4.976 RESID 87 (N): HA 4.187 4.187 4.636 -0.449 RESID 87 (N): C 171.751 171.751 174.028 -2.277 RESID 87 (N): CA 52.828 52.828 52.131 0.697 RESID 87 (N): CB 39.490 39.490 38.752 0.738 RESID 87 (N): H 7.084 7.084 7.546 -0.462 RESID 88 (F): N 113.116 113.116 119.034 -5.918 RESID 88 (F): HA 5.964 5.964 4.752 1.212 RESID 88 (F): C 178.688 178.688 174.960 3.728 RESID 88 (F): CA 55.847 55.847 57.764 -1.917 RESID 88 (F): CB 38.876 38.876 37.069 1.807 RESID 88 (F): H 8.356 8.356 8.813 -0.457 RESID 89 (I): N 119.794 119.794 119.391 0.403 RESID 89 (I): HA 3.726 3.726 4.009 -0.283 RESID 89 (I): C 178.596 178.596 176.337 2.259 RESID 89 (I): CA 64.996 64.996 62.782 2.214 RESID 89 (I): CB 39.000 39.000 38.643 0.357 RESID 89 (I): H 8.314 8.314 7.473 0.841 RESID 90 (L): N 117.361 117.361 121.501 -4.140 RESID 90 (L): HA 4.516 4.516 4.269 0.247 RESID 90 (L): C 177.345 177.345 175.640 1.705 RESID 90 (L): CA 54.196 54.196 54.094 0.102 RESID 90 (L): CB 42.100 42.100 41.116 0.984 RESID 90 (L): H 7.777 7.777 8.161 -0.384 RESID 91 (K): N 119.096 119.096 122.437 -3.341 RESID 91 (K): HA 4.635 4.635 4.618 0.017 RESID 91 (K): C 177.296 177.296 176.795 0.501 RESID 91 (K): CA 54.689 54.689 54.626 0.063 RESID 91 (K): CB 34.841 34.841 34.085 0.756 RESID 91 (K): H 8.086 8.086 8.153 -0.067 RESID 92 (H): N 122.578 122.578 118.891 3.687 RESID 92 (H): HA 4.408 4.408 4.701 -0.293 RESID 92 (H): C 178.794 178.794 174.767 4.027 RESID 92 (H): CA 56.886 56.886 55.980 0.906 RESID 92 (H): CB 26.041 26.041 27.578 -1.537 RESID 92 (H): H 10.736 10.736 9.137 1.599 RESID 93 (T): N 110.479 110.479 114.434 -3.955 RESID 93 (T): HA 4.056 4.056 4.377 -0.321 RESID 93 (T): C 176.456 176.456 174.932 1.524 RESID 93 (T): CA 63.324 63.324 62.290 1.034 RESID 93 (T): CB 69.416 69.416 69.601 -0.185 RESID 93 (T): H 7.315 7.315 7.486 -0.171 RESID 94 (G): N 107.272 107.272 110.704 -3.432 RESID 94 (G): C 178.117 178.117 172.186 5.931 RESID 94 (G): H 7.530 7.530 7.584 -0.054 RESID 95 (P): HA 3.856 3.856 4.305 -0.449 RESID 95 (P): CA 62.687 62.687 62.686 0.001 RESID 95 (P): CB 32.137 32.137 32.919 -0.782 RESID 96 (G): N 110.210 110.210 109.162 1.048 RESID 96 (G): C 174.025 174.025 174.875 -0.850 RESID 96 (G): CA 45.068 45.068 45.094 -0.026 RESID 96 (G): H 9.305 9.305 8.302 1.003 RESID 97 (I): N 121.517 121.517 121.707 -0.190 RESID 97 (I): HA 4.173 4.173 3.876 0.297 RESID 97 (I): C 174.196 174.196 174.759 -0.563 RESID 97 (I): CA 59.398 59.398 60.997 -1.599 RESID 97 (I): CB 37.922 37.922 35.966 1.956 RESID 97 (I): H 6.826 6.826 8.045 -1.219 RESID 98 (L): N 128.948 128.948 131.030 -2.082 RESID 98 (L): HA 5.010 5.010 4.812 0.198 RESID 98 (L): C 175.316 175.316 174.464 0.852 RESID 98 (L): CA 53.350 53.350 53.281 0.069 RESID 98 (L): CB 43.813 43.813 43.160 0.653 RESID 98 (L): H 7.907 7.907 8.080 -0.173 RESID 99 (S): N 118.834 118.834 120.094 -1.260 RESID 99 (S): HA 5.346 5.346 4.757 0.589 RESID 99 (S): C 175.732 175.732 172.650 3.082 RESID 99 (S): CA 55.011 55.011 56.769 -1.758 RESID 99 (S): CB 65.370 65.370 65.262 0.108 RESID 99 (S): H 8.307 8.307 8.340 -0.033 RESID 100 (M): N 123.079 123.079 125.344 -2.265 RESID 100 (M): HA 5.338 5.338 4.647 0.691 RESID 100 (M): C 178.920 178.920 175.653 3.267 RESID 100 (M): CA 53.853 53.853 55.634 -1.781 RESID 100 (M): H 8.563 8.563 9.055 -0.492 RESID 101 (A): N 126.225 126.225 125.272 0.953 RESID 101 (A): HA 4.362 4.362 4.593 -0.231 RESID 101 (A): C 176.471 176.471 175.831 0.640 RESID 101 (A): CA 51.743 51.743 52.207 -0.464 RESID 101 (A): CB 19.619 19.619 20.445 -0.826 RESID 101 (A): H 8.114 8.114 8.307 -0.193 RESID 102 (N): N 113.398 113.398 114.452 -1.054 RESID 102 (N): HA 4.647 4.647 4.779 -0.132 RESID 102 (N): C 174.740 174.740 173.951 0.789 RESID 102 (N): CA 54.102 54.102 52.325 1.777 RESID 102 (N): CB 40.597 40.597 39.867 0.730 RESID 102 (N): H 8.062 8.062 8.113 -0.051 RESID 103 (A): N 123.487 123.487 121.372 2.115 RESID 103 (A): HA 4.868 4.868 4.551 0.317 RESID 103 (A): C 177.823 177.823 176.258 1.565 RESID 103 (A): CA 50.380 50.380 52.445 -2.065 RESID 103 (A): CB 19.295 19.295 19.321 -0.026 RESID 103 (A): H 8.822 8.822 8.583 0.239 RESID 104 (G): N 109.271 109.271 107.187 2.084 RESID 104 (G): CA 43.559 43.559 44.881 -1.322 RESID 104 (G): H 8.181 8.181 7.585 0.596 RESID 105 (P): HA 4.385 4.385 4.454 -0.069 RESID 105 (P): C 177.209 177.209 177.074 0.135 RESID 105 (P): CA 63.976 63.976 63.133 0.843 RESID 105 (P): CB 32.136 32.136 32.111 0.025 RESID 106 (N): N 119.146 119.146 116.963 2.183 RESID 106 (N): HA 4.052 4.052 4.534 -0.482 RESID 106 (N): C 175.857 175.857 174.867 0.990 RESID 106 (N): CA 54.279 54.279 54.906 -0.627 RESID 106 (N): CB 37.248 37.248 38.104 -0.856 RESID 106 (N): H 8.912 8.912 9.073 -0.161 RESID 107 (T): N 110.101 110.101 111.241 -1.140 RESID 107 (T): HA 4.493 4.493 4.360 0.133 RESID 107 (T): C 174.713 174.713 173.647 1.066 RESID 107 (T): CA 60.294 60.294 62.345 -2.051 RESID 107 (T): CB 69.030 69.030 69.601 -0.571 RESID 107 (T): H 10.191 10.191 7.557 2.634 RESID 108 (N): N 120.592 120.592 120.677 -0.085 RESID 108 (N): HA 4.210 4.210 4.304 -0.094 RESID 108 (N): C 175.078 175.078 175.366 -0.288 RESID 108 (N): CA 55.287 55.287 53.534 1.753 RESID 108 (N): CB 39.036 39.036 38.542 0.494 RESID 108 (N): H 7.410 7.410 7.390 0.020 RESID 109 (G): N 110.835 110.835 112.072 -1.237 RESID 109 (G): C 172.087 172.087 173.578 -1.491 RESID 109 (G): CA 45.940 45.940 44.986 0.954 RESID 109 (G): H 9.192 9.192 8.106 1.086 RESID 110 (S): N 117.149 117.149 116.679 0.470 RESID 110 (S): HA 4.751 4.751 4.910 -0.159 RESID 110 (S): C 177.075 177.075 174.503 2.572 RESID 110 (S): CA 57.526 57.526 57.050 0.476 RESID 110 (S): CB 66.180 66.180 64.959 1.221 RESID 110 (S): H 8.793 8.793 7.561 1.232 RESID 111 (Q): N 124.594 124.594 121.572 3.022 RESID 111 (Q): HA 4.225 4.225 3.894 0.331 RESID 111 (Q): C 179.174 179.174 175.035 4.139 RESID 111 (Q): CA 58.144 58.144 57.787 0.357 RESID 111 (Q): CB 31.558 31.558 28.370 3.188 RESID 111 (Q): H 8.438 8.438 8.390 0.048 RESID 112 (F): N 118.008 118.008 113.989 4.019 RESID 112 (F): HA 5.806 5.806 4.973 0.833 RESID 112 (F): C 172.840 172.840 173.323 -0.483 RESID 112 (F): CA 55.584 55.584 56.129 -0.545 RESID 112 (F): CB 43.323 43.323 42.461 0.862 RESID 112 (F): H 8.120 8.120 7.990 0.130 RESID 113 (F): N 116.406 116.406 114.401 2.005 RESID 113 (F): HA 5.739 5.739 5.240 0.499 RESID 113 (F): C 175.349 175.349 173.185 2.164 RESID 113 (F): CA 54.684 54.684 55.753 -1.069 RESID 113 (F): CB 42.825 42.825 42.762 0.063 RESID 113 (F): H 9.832 9.832 8.737 1.095 RESID 114 (I): N 118.683 118.683 119.871 -1.188 RESID 114 (I): HA 4.842 4.842 5.037 -0.195 RESID 114 (I): C 178.414 178.414 175.680 2.734 RESID 114 (I): CA 60.265 60.265 59.882 0.383 RESID 114 (I): CB 40.466 40.466 40.141 0.325 RESID 114 (I): H 9.156 9.156 8.511 0.645 RESID 115 (C): N 125.524 125.524 128.072 -2.548 RESID 115 (C): HA 4.808 4.808 4.788 0.020 RESID 115 (C): C 177.658 177.658 176.462 1.196 RESID 115 (C): CA 60.803 60.803 58.075 2.728 RESID 115 (C): CB 28.723 28.723 26.031 2.692 RESID 115 (C): H 9.616 9.616 9.038 0.578 RESID 116 (T): N 115.801 115.801 118.130 -2.329 RESID 116 (T): HA 4.380 4.380 4.263 0.117 RESID 116 (T): C 178.496 178.496 174.640 3.856 RESID 116 (T): CA 60.844 60.844 64.285 -3.441 RESID 116 (T): CB 66.730 66.730 69.164 -2.434 RESID 116 (T): H 8.990 8.990 8.269 0.721 RESID 117 (A): N 122.356 122.356 125.016 -2.660 RESID 117 (A): HA 4.420 4.420 4.539 -0.119 RESID 117 (A): C 176.114 176.114 176.675 -0.561 RESID 117 (A): CA 50.668 50.668 50.543 0.125 RESID 117 (A): CB 22.795 22.795 20.623 2.171 RESID 117 (A): H 7.641 7.641 7.281 0.360 RESID 118 (K): N 119.855 119.855 120.811 -0.956 RESID 118 (K): HA 3.840 3.840 4.363 -0.523 RESID 118 (K): C 177.211 177.211 176.427 0.784 RESID 118 (K): CA 57.913 57.913 55.909 2.004 RESID 118 (K): CB 32.708 32.708 30.364 2.344 RESID 118 (K): H 8.693 8.693 8.443 0.250 RESID 119 (T): N 119.004 119.004 116.050 2.954 RESID 119 (T): HA 3.730 3.730 3.536 0.194 RESID 119 (T): C 177.928 177.928 175.126 2.802 RESID 119 (T): CA 57.301 57.301 60.334 -3.033 RESID 119 (T): CB 68.717 68.717 67.770 0.947 RESID 119 (T): H 7.373 7.373 8.108 -0.735 RESID 120 (E): N 124.713 124.713 124.752 -0.039 RESID 120 (E): HA 4.162 4.162 4.196 -0.034 RESID 120 (E): C 178.190 178.190 177.807 0.383 RESID 120 (E): CA 59.334 59.334 58.586 0.749 RESID 120 (E): CB 29.322 29.322 29.395 -0.073 RESID 120 (E): H 9.139 9.139 7.850 1.289 RESID 121 (W): N 117.782 117.782 117.494 0.288 RESID 121 (W): HA 4.716 4.716 4.537 0.179 RESID 121 (W): C 177.244 177.244 176.621 0.623 RESID 121 (W): CA 59.748 59.748 57.516 2.232 RESID 121 (W): CB 26.947 26.947 28.591 -1.644 RESID 121 (W): H 7.297 7.297 7.724 -0.427 RESID 122 (L): N 119.806 119.806 118.758 1.048 RESID 122 (L): HA 4.315 4.315 4.176 0.139 RESID 122 (L): C 173.304 173.304 176.270 -2.966 RESID 122 (L): CA 54.543 54.543 54.209 0.334 RESID 122 (L): CB 39.075 39.075 40.635 -1.560 RESID 122 (L): H 7.037 7.037 6.857 0.180 RESID 123 (D): N 122.205 122.205 120.480 1.725 RESID 123 (D): HA 5.222 5.222 4.695 0.527 RESID 123 (D): C 179.276 179.276 177.115 2.161 RESID 123 (D): CA 55.889 55.889 55.546 0.343 RESID 123 (D): CB 39.517 39.517 41.544 -2.027 RESID 123 (D): H 7.643 7.643 7.311 0.332 RESID 124 (G): N 111.205 111.205 110.536 0.669 RESID 124 (G): C 173.148 173.148 174.469 -1.321 RESID 124 (G): CA 45.114 45.114 45.246 -0.132 RESID 124 (G): H 9.550 9.550 8.740 0.810 RESID 125 (K): N 115.408 115.408 121.165 -5.757 RESID 125 (K): HA 4.173 4.173 4.678 -0.505 RESID 125 (K): C 176.351 176.351 175.924 0.427 RESID 125 (K): CA 56.341 56.341 55.170 1.171 RESID 125 (K): CB 35.504 35.504 33.502 2.002 RESID 125 (K): H 7.765 7.765 7.513 0.252 RESID 126 (H): N 119.526 119.526 115.584 3.942 RESID 126 (H): HA 4.863 4.863 4.608 0.255 RESID 126 (H): C 174.784 174.784 175.733 -0.949 RESID 126 (H): CA 54.923 54.923 55.757 -0.834 RESID 126 (H): CB 31.675 31.675 30.004 1.671 RESID 126 (H): H 7.600 7.600 8.432 -0.832 RESID 127 (V): N 125.009 125.009 116.113 8.896 RESID 127 (V): HA 4.307 4.307 4.072 0.235 RESID 127 (V): C 176.442 176.442 176.282 0.160 RESID 127 (V): CA 63.893 63.893 61.658 2.235 RESID 127 (V): CB 33.553 33.553 32.395 1.158 RESID 127 (V): H 8.523 8.523 8.066 0.457 RESID 128 (V): N 133.065 133.065 122.848 10.217 RESID 128 (V): HA 4.176 4.176 3.763 0.413 RESID 128 (V): C 176.113 176.113 175.683 0.430 RESID 128 (V): CA 63.172 63.172 63.945 -0.773 RESID 128 (V): CB 31.612 31.612 32.025 -0.413 RESID 128 (V): H 9.474 9.474 7.729 1.745 RESID 129 (F): N 117.892 117.892 117.769 0.123 RESID 129 (F): HA 5.308 5.308 4.939 0.369 RESID 129 (F): C 173.725 173.725 174.243 -0.518 RESID 129 (F): CA 55.969 55.969 56.852 -0.883 RESID 129 (F): CB 42.581 42.581 41.540 1.041 RESID 129 (F): H 8.138 8.138 7.861 0.277 RESID 130 (G): N 110.747 110.747 106.222 4.525 RESID 130 (G): C 171.591 171.591 171.667 -0.076 RESID 130 (G): CA 46.505 46.505 44.914 1.591 RESID 130 (G): H 7.356 7.356 7.218 0.139 RESID 131 (K): N 115.453 115.453 119.496 -4.043 RESID 131 (K): HA 5.246 5.246 4.983 0.263 RESID 131 (K): C 176.109 176.109 174.980 1.129 RESID 131 (K): CA 54.887 54.887 55.366 -0.479 RESID 131 (K): CB 36.077 36.077 37.287 -1.210 RESID 131 (K): H 8.390 8.390 8.370 0.020 RESID 132 (V): N 124.311 124.311 126.083 -1.772 RESID 132 (V): HA 3.955 3.955 3.888 0.067 RESID 132 (V): C 176.489 176.489 175.301 1.188 RESID 132 (V): CA 64.284 64.284 63.620 0.664 RESID 132 (V): CB 32.709 32.709 32.407 0.302 RESID 132 (V): H 9.071 9.071 8.452 0.619 RESID 133 (K): N 131.670 131.670 127.411 4.259 RESID 133 (K): HA 4.483 4.483 4.535 -0.052 RESID 133 (K): C 176.283 176.283 177.168 -0.885 RESID 133 (K): CA 56.978 56.978 56.491 0.487 RESID 133 (K): CB 34.028 34.028 33.691 0.337 RESID 133 (K): H 9.494 9.494 8.551 0.943 RESID 134 (E): N 118.417 118.417 120.469 -2.052 RESID 134 (E): HA 4.639 4.639 4.560 0.079 RESID 134 (E): C 175.925 175.925 176.376 -0.451 RESID 134 (E): CA 55.235 55.235 55.075 0.160 RESID 134 (E): CB 32.909 32.909 31.705 1.204 RESID 134 (E): H 7.571 7.571 7.961 -0.390 RESID 135 (G): N 108.109 108.109 112.043 -3.934 RESID 135 (G): C 178.060 178.060 175.373 2.687 RESID 135 (G): CA 46.195 46.195 45.629 0.566 RESID 135 (G): H 8.695 8.695 8.839 -0.144 RESID 136 (M): N 122.582 122.582 119.326 3.256 RESID 136 (M): HA 4.496 4.496 4.049 0.447 RESID 136 (M): C 178.649 178.649 176.927 1.722 RESID 136 (M): CA 56.829 56.829 57.563 -0.734 RESID 136 (M): CB 30.215 30.215 32.465 -2.251 RESID 136 (M): H 8.854 8.854 8.543 0.311 RESID 137 (N): N 114.457 114.457 116.757 -2.300 RESID 137 (N): HA 4.504 4.504 4.673 -0.169 RESID 137 (N): C 178.441 178.441 177.829 0.612 RESID 137 (N): CA 55.819 55.819 56.429 -0.610 RESID 137 (N): CB 36.016 36.016 37.900 -1.884 RESID 137 (N): H 8.932 8.932 8.563 0.369 RESID 138 (I): N 124.190 124.190 119.391 4.799 RESID 138 (I): HA 3.800 3.800 3.881 -0.081 RESID 138 (I): C 178.595 178.595 177.411 1.184 RESID 138 (I): CA 61.581 61.581 63.423 -1.842 RESID 138 (I): CB 34.468 34.468 36.749 -2.281 RESID 138 (I): H 7.686 7.686 7.722 -0.036 RESID 139 (V): N 121.912 121.912 120.377 1.535 RESID 139 (V): HA 3.879 3.879 3.636 0.243 RESID 139 (V): C 179.051 179.051 178.601 0.450 RESID 139 (V): CA 66.206 66.206 66.829 -0.623 RESID 139 (V): CB 31.195 31.195 30.748 0.447 RESID 139 (V): H 7.286 7.286 7.721 -0.435 RESID 140 (E): N 117.357 117.357 119.004 -1.647 RESID 140 (E): HA 4.095 4.095 3.969 0.126 RESID 140 (E): C 180.486 180.486 178.663 1.823 RESID 140 (E): CA 59.336 59.336 59.252 0.084 RESID 140 (E): CB 30.199 30.199 29.341 0.858 RESID 140 (E): H 8.309 8.309 8.059 0.250 RESID 141 (A): N 121.133 121.133 121.598 -0.465 RESID 141 (A): HA 4.118 4.118 4.082 0.036 RESID 141 (A): C 181.524 181.524 179.807 1.717 RESID 141 (A): CA 54.771 54.771 54.935 -0.164 RESID 141 (A): CB 18.207 18.207 18.522 -0.315 RESID 141 (A): H 7.539 7.539 7.786 -0.247 RESID 142 (M): N 117.513 117.513 116.203 1.310 RESID 142 (M): HA 3.993 3.993 4.654 -0.661 RESID 142 (M): C 178.862 178.862 178.487 0.375 RESID 142 (M): CA 59.678 59.678 58.698 0.980 RESID 142 (M): CB 33.723 33.723 32.417 1.306 RESID 142 (M): H 8.284 8.284 8.179 0.105 RESID 143 (E): N 116.365 116.365 120.874 -4.509 RESID 143 (E): HA 3.772 3.772 4.123 -0.351 RESID 143 (E): C 179.051 179.051 178.811 0.240 RESID 143 (E): CA 59.345 59.345 59.288 0.057 RESID 143 (E): CB 30.470 30.470 29.380 1.090 RESID 143 (E): H 7.853 7.853 8.176 -0.323 RESID 144 (R): N 114.753 114.753 117.167 -2.414 RESID 144 (R): HA 3.978 3.978 4.100 -0.122 RESID 144 (R): C 178.222 178.222 177.425 0.797 RESID 144 (R): CA 57.669 57.669 57.760 -0.091 RESID 144 (R): CB 29.523 29.523 30.056 -0.533 RESID 144 (R): H 7.082 7.082 7.387 -0.305 RESID 145 (F): N 115.388 115.388 117.136 -1.748 RESID 145 (F): HA 4.851 4.851 4.518 0.333 RESID 145 (F): C 176.868 176.868 175.247 1.621 RESID 145 (F): CA 57.717 57.717 58.974 -1.257 RESID 145 (F): CB 38.998 38.998 38.882 0.116 RESID 145 (F): H 7.651 7.651 7.460 0.191 RESID 146 (G): N 104.842 104.842 106.683 -1.841 RESID 146 (G): C 172.946 172.946 173.493 -0.547 RESID 146 (G): CA 44.065 44.065 44.205 -0.140 RESID 146 (G): H 7.551 7.551 7.504 0.047 RESID 147 (S): N 110.079 110.079 112.911 -2.832 RESID 147 (S): HA 4.813 4.813 4.853 -0.040 RESID 147 (S): C 176.384 176.384 175.652 0.732 RESID 147 (S): CA 58.165 58.165 57.048 1.117 RESID 147 (S): CB 65.804 65.804 66.659 -0.855 RESID 147 (S): H 8.229 8.229 8.052 0.177 RESID 148 (R): N 120.299 120.299 121.118 -0.819 RESID 148 (R): HA 4.221 4.221 4.154 0.067 RESID 148 (R): C 177.709 177.709 176.548 1.161 RESID 148 (R): CA 59.810 59.810 58.458 1.352 RESID 148 (R): CB 29.896 29.896 30.011 -0.115 RESID 148 (R): H 8.850 8.850 8.792 0.058 RESID 149 (N): N 111.689 111.689 113.684 -1.995 RESID 149 (N): HA 4.901 4.901 4.707 0.194 RESID 149 (N): C 177.708 177.708 175.947 1.761 RESID 149 (N): CA 52.305 52.305 53.180 -0.875 RESID 149 (N): CB 38.477 38.477 38.170 0.307 RESID 149 (N): H 7.891 7.891 8.109 -0.218 RESID 150 (G): N 110.138 110.138 107.756 2.382 RESID 150 (G): C 174.368 174.368 173.624 0.744 RESID 150 (G): CA 45.257 45.257 44.739 0.518 RESID 150 (G): H 8.087 8.087 7.934 0.153 RESID 151 (K): N 119.859 119.859 122.876 -3.017 RESID 151 (K): HA 4.466 4.466 4.349 0.117 RESID 151 (K): C 179.533 179.533 175.737 3.796 RESID 151 (K): CA 57.088 57.088 56.448 0.640 RESID 151 (K): CB 32.435 32.435 33.491 -1.056 RESID 151 (K): H 7.534 7.534 7.952 -0.418 RESID 152 (T): N 116.442 116.442 116.235 0.207 RESID 152 (T): HA 5.579 5.579 4.689 0.890 RESID 152 (T): C 176.969 176.969 174.701 2.268 RESID 152 (T): CA 60.097 60.097 60.787 -0.690 RESID 152 (T): CB 71.324 71.324 69.665 1.659 RESID 152 (T): H 8.837 8.837 8.198 0.639 RESID 153 (S): N 117.113 117.113 121.487 -4.374 RESID 153 (S): HA 4.574 4.574 4.284 0.290 RESID 153 (S): C 175.737 175.737 174.406 1.331 RESID 153 (S): CA 58.222 58.222 60.945 -2.723 RESID 153 (S): CB 63.922 63.922 63.705 0.217 RESID 153 (S): H 9.424 9.424 8.901 0.523 RESID 154 (K): N 119.347 119.347 119.897 -0.550 RESID 154 (K): HA 4.594 4.594 4.570 0.024 RESID 154 (K): C 175.436 175.436 175.665 -0.229 RESID 154 (K): CA 54.578 54.578 53.426 1.151 RESID 154 (K): CB 38.443 38.443 33.773 4.670 RESID 154 (K): H 7.566 7.566 7.424 0.142 RESID 155 (K): N 121.869 121.869 124.555 -2.686 RESID 155 (K): HA 4.348 4.348 4.448 -0.100 RESID 155 (K): C 176.946 176.946 176.052 0.894 RESID 155 (K): CA 56.325 56.325 54.664 1.661 RESID 155 (K): CB 32.136 32.136 30.744 1.391 RESID 155 (K): H 8.820 8.820 8.462 0.358 RESID 156 (I): N 134.145 134.145 127.405 6.740 RESID 156 (I): HA 5.134 5.134 4.899 0.235 RESID 156 (I): C 177.451 177.451 175.932 1.519 RESID 156 (I): CA 59.538 59.538 61.166 -1.627 RESID 156 (I): CB 37.167 37.167 38.442 -1.275 RESID 156 (I): H 9.609 9.609 8.006 1.603 RESID 157 (T): N 117.447 117.447 118.032 -0.585 RESID 157 (T): HA 5.311 5.311 5.441 -0.130 RESID 157 (T): C 174.572 174.572 174.347 0.225 RESID 157 (T): CA 59.679 59.679 59.782 -0.103 RESID 157 (T): CB 72.708 72.708 72.430 0.278 RESID 157 (T): H 9.281 9.281 9.041 0.240 RESID 158 (I): N 121.950 121.950 124.028 -2.078 RESID 158 (I): HA 4.293 4.293 4.350 -0.057 RESID 158 (I): C 175.631 175.631 176.812 -1.181 RESID 158 (I): CA 60.992 60.992 62.036 -1.044 RESID 158 (I): CB 36.826 36.826 36.648 0.178 RESID 158 (I): H 8.624 8.624 8.378 0.246 RESID 159 (A): N 132.727 132.727 131.900 0.827 RESID 159 (A): HA 4.179 4.179 4.079 0.100 RESID 159 (A): C 179.489 179.489 177.293 2.196 RESID 159 (A): CA 54.243 54.243 54.412 -0.169 RESID 159 (A): CB 18.804 18.804 19.281 -0.477 RESID 159 (A): H 8.910 8.910 8.675 0.235 RESID 160 (D): N 111.561 111.561 112.366 -0.805 RESID 160 (D): HA 4.937 4.937 4.950 -0.013 RESID 160 (D): C 173.920 173.920 174.380 -0.460 RESID 160 (D): CA 52.873 52.873 53.681 -0.808 RESID 160 (D): CB 43.620 43.620 43.541 0.079 RESID 160 (D): H 8.107 8.107 7.726 0.381 RESID 161 (C): N 116.145 116.145 117.285 -1.140 RESID 161 (C): HA 4.626 4.626 5.733 -1.107 RESID 161 (C): C 173.426 173.426 174.568 -1.142 RESID 161 (C): CA 55.518 55.518 56.341 -0.823 RESID 161 (C): CB 31.463 31.463 32.185 -0.722 RESID 161 (C): H 8.640 8.640 8.593 0.047 RESID 162 (G): N 104.114 104.114 108.482 -4.368 RESID 162 (G): C 171.116 171.116 173.394 -2.278 RESID 162 (G): CA 45.436 45.436 44.773 0.663 RESID 162 (G): H 6.889 6.889 8.487 -1.598 RESID 163 (Q): N 121.022 121.022 118.874 2.148 RESID 163 (Q): HA 5.150 5.150 4.229 0.921 RESID 163 (Q): C 176.548 176.548 174.516 2.032 RESID 163 (Q): CA 54.794 54.794 56.034 -1.240 RESID 163 (Q): CB 30.765 30.765 29.129 1.636 RESID 163 (Q): H 9.062 9.062 7.944 1.119 RESID 164 (L): N 126.034 126.034 126.895 -0.861 RESID 164 (L): HA 4.641 4.641 4.386 0.255 RESID 164 (L): C 177.108 177.108 175.977 1.131 RESID 164 (L): CA 55.036 55.036 54.463 0.573 RESID 164 (L): CB 43.560 43.560 41.028 2.532 RESID 164 (L): H 8.639 8.639 8.737 -0.098 N HA C CA CB H RESID 3 (N): 5.323 0.518 ----- -1.587 -0.583 0.732 RESID 4 (P): ----- 0.288 0.411 0.006 0.842 ----- RESID 5 (T): -3.717 0.667 2.440 -0.690 -0.255 0.590 RESID 6 (V): -0.976 0.911 1.191 -1.651 2.574 0.067 RESID 7 (F): -6.427 0.771 0.379 0.322 0.479 0.956 RESID 8 (F): -5.800 0.290 2.029 -2.000 -0.566 1.069 RESID 9 (D): 2.226 0.566 1.520 0.990 -1.775 0.563 RESID 10 (I): 0.628 1.018 2.298 -1.066 0.431 0.735 RESID 11 (A): 1.572 0.241 0.634 0.554 0.674 0.876 RESID 12 (V): -5.777 0.588 1.704 -1.293 1.678 0.585 RESID 13 (D): 3.036 0.120 0.447 0.446 0.742 0.995 RESID 14 (G): -2.925 ----- 0.346 0.197 ----- 0.216 RESID 15 (E): 0.808 0.107 ----- -0.125 0.678 0.426 RESID 16 (P): ----- -0.229 0.762 1.540 0.354 ----- RESID 17 (L): -0.204 0.448 0.373 -0.024 1.297 0.799 RESID 18 (G): -2.932 ----- -0.500 -0.259 ----- -0.397 RESID 19 (R): 2.283 1.037 1.634 0.023 0.044 0.022 RESID 20 (V): 5.715 0.091 0.995 -1.039 -0.806 0.937 RESID 21 (S): -0.046 0.127 1.196 -0.555 1.709 0.334 RESID 22 (F): -6.715 0.431 1.646 -0.719 1.192 0.320 RESID 23 (E): 1.735 0.130 0.374 0.404 0.001 -0.131 RESID 24 (L): -3.907 0.130 1.321 -2.056 0.463 -0.725 RESID 25 (F): 1.768 0.373 1.865 -2.454 -0.796 -0.355 RESID 26 (A): 2.509 -0.352 -0.502 -0.069 0.370 0.610 RESID 27 (D): -2.098 -0.307 1.005 -0.034 -1.577 0.673 RESID 28 (K): -0.841 0.140 0.686 -1.169 0.878 -0.081 RESID 29 (V): 0.506 -0.291 ----- -0.789 -0.421 0.266 RESID 30 (P): ----- 0.137 3.474 0.348 -0.183 ----- RESID 31 (K): 5.478 -0.014 4.395 1.234 0.337 2.701 RESID 32 (T): 9.995 -0.213 2.572 1.636 0.285 2.021 RESID 33 (A): 2.088 -0.296 0.393 1.041 0.077 1.270 RESID 34 (E): -2.281 0.641 -0.108 -1.288 -1.422 0.146 RESID 35 (N): -2.519 -0.076 -1.549 0.738 1.524 -0.643 RESID 36 (F): -2.400 0.036 2.279 0.541 0.805 -0.258 RESID 37 (R): 0.771 -0.221 0.762 0.779 -0.439 0.902 RESID 38 (A): -1.968 -0.348 3.709 0.329 -0.183 0.834 RESID 39 (L): 2.049 -0.350 1.497 -0.377 -0.531 0.286 RESID 40 (S): 4.093 0.039 -1.154 1.046 0.210 -0.122 RESID 41 (T): -2.599 0.322 3.006 -1.125 0.504 0.185 RESID 42 (G): -2.401 ----- 2.831 0.242 ----- -0.140 RESID 43 (E): -1.355 0.063 0.041 0.580 ----- -0.083 RESID 44 (K): 2.333 0.007 1.198 0.035 -1.616 1.785 RESID 45 (G): -3.137 ----- -0.705 -1.258 ----- 0.385 RESID 46 (F): -4.104 0.248 -2.258 -2.595 -0.351 -1.213 RESID 47 (G): -3.525 ----- -2.438 -0.059 ----- -0.459 RESID 48 (Y): -6.695 0.048 2.893 -1.639 1.417 -1.143 RESID 49 (K): -0.506 -0.773 1.449 5.774 -2.567 0.592 RESID 50 (G): 2.253 ----- 0.794 0.054 ----- 1.065 RESID 51 (S): -0.221 0.092 -2.417 -0.257 0.498 0.505 RESID 52 (C): -9.291 0.997 2.681 -0.950 4.258 1.230 RESID 53 (F): -2.767 0.512 0.006 -0.020 2.512 -0.494 RESID 54 (H): 1.952 -0.152 1.684 2.435 0.655 -0.006 RESID 55 (R): 2.188 -0.242 0.948 -0.430 1.745 -0.146 RESID 56 (I): 0.407 -0.100 0.699 1.104 -1.063 0.303 RESID 57 (I): 3.213 0.086 ----- 0.017 -1.302 -0.280 RESID 58 (P): ----- -0.054 0.818 -0.179 0.132 ----- RESID 59 (G): 2.497 ----- -0.162 -0.650 ----- 1.138 RESID 60 (F): 1.257 0.138 1.388 -1.027 -1.680 0.034 RESID 61 (M): -7.051 0.386 1.959 0.601 -0.840 -0.164 RESID 62 (C): -8.687 -0.047 0.414 0.883 1.780 -0.400 RESID 63 (Q): 0.308 0.564 0.394 0.326 -1.268 0.963 RESID 64 (G): -1.178 ----- 2.235 2.442 ----- -0.156 RESID 65 (G): 0.751 ----- 4.580 1.345 ----- 2.235 RESID 66 (D): 5.534 -0.819 0.775 -0.081 -5.233 1.770 RESID 67 (F): -5.139 0.397 -0.546 -3.591 -0.667 -2.015 RESID 68 (T): -7.134 0.393 1.893 -1.068 -0.566 -0.614 RESID 69 (R): 1.958 0.536 ----- -2.404 3.794 -0.233 RESID 70 (H): -7.590 0.240 0.304 -1.494 -1.165 -1.128 RESID 71 (N): -5.197 0.295 0.851 -1.977 1.715 -0.675 RESID 72 (G): -2.915 ----- 2.585 -0.765 ----- 1.266 RESID 73 (T): -3.037 0.162 3.209 -0.058 -0.568 0.648 RESID 74 (G): 1.916 ----- 1.574 -0.601 ----- 0.576 RESID 75 (G): 2.877 ----- -0.886 -0.898 ----- -0.163 RESID 76 (K): -4.974 0.074 -2.367 -0.527 1.617 -0.527 RESID 77 (S): 0.046 0.502 0.299 0.015 3.457 -0.212 RESID 78 (I): -5.007 -0.144 1.464 0.440 -0.516 -0.131 RESID 79 (Y): 1.983 0.225 0.431 -1.633 1.159 0.291 RESID 80 (G): -0.954 ----- ----- 1.047 ----- -0.150 RESID 81 (E): -1.293 -0.051 1.124 1.666 -0.107 0.266 RESID 82 (K): 0.027 1.137 1.712 -1.891 1.520 0.249 RESID 83 (F): 2.187 0.004 1.240 -0.276 0.158 0.521 RESID 84 (E): 1.649 -0.466 1.802 2.144 -1.982 0.824 RESID 85 (D): -1.500 -0.219 0.605 -0.322 -0.170 0.164 RESID 86 (E): 7.449 -0.278 1.715 1.598 1.075 0.655 RESID 87 (N): -4.976 -0.449 -2.277 0.697 0.738 -0.462 RESID 88 (F): -5.918 1.212 3.728 -1.917 1.807 -0.457 RESID 89 (I): 0.403 -0.283 2.259 2.214 0.357 0.841 RESID 90 (L): -4.140 0.247 1.705 0.102 0.984 -0.384 RESID 91 (K): -3.341 0.017 0.501 0.063 0.756 -0.067 RESID 92 (H): 3.687 -0.293 4.027 0.906 -1.537 1.599 RESID 93 (T): -3.955 -0.321 1.524 1.034 -0.185 -0.171 RESID 94 (G): -3.432 ----- 5.931 ----- ----- -0.054 RESID 95 (P): ----- -0.449 ----- 0.001 -0.782 ----- RESID 96 (G): 1.048 ----- -0.850 -0.026 ----- 1.003 RESID 97 (I): -0.190 0.297 -0.563 -1.599 1.956 -1.219 RESID 98 (L): -2.082 0.198 0.852 0.069 0.653 -0.173 RESID 99 (S): -1.260 0.589 3.082 -1.758 0.108 -0.033 RESID 100 (M): -2.265 0.691 3.267 -1.781 ----- -0.492 RESID 101 (A): 0.953 -0.231 0.640 -0.464 -0.826 -0.193 RESID 102 (N): -1.054 -0.132 0.789 1.777 0.730 -0.051 RESID 103 (A): 2.115 0.317 1.565 -2.065 -0.026 0.239 RESID 104 (G): 2.084 ----- ----- -1.322 ----- 0.596 RESID 105 (P): ----- -0.069 0.135 0.843 0.025 ----- RESID 106 (N): 2.183 -0.482 0.990 -0.627 -0.856 -0.161 RESID 107 (T): -1.140 0.133 1.066 -2.051 -0.571 2.634 RESID 108 (N): -0.085 -0.094 -0.288 1.753 0.494 0.020 RESID 109 (G): -1.237 ----- -1.491 0.954 ----- 1.086 RESID 110 (S): 0.470 -0.159 2.572 0.476 1.221 1.232 RESID 111 (Q): 3.022 0.331 4.139 0.357 3.188 0.048 RESID 112 (F): 4.019 0.833 -0.483 -0.545 0.862 0.130 RESID 113 (F): 2.005 0.499 2.164 -1.069 0.063 1.095 RESID 114 (I): -1.188 -0.195 2.734 0.383 0.325 0.645 RESID 115 (C): -2.548 0.020 1.196 2.728 2.692 0.578 RESID 116 (T): -2.329 0.117 3.856 -3.441 -2.434 0.721 RESID 117 (A): -2.660 -0.119 -0.561 0.125 2.171 0.360 RESID 118 (K): -0.956 -0.523 0.784 2.004 2.344 0.250 RESID 119 (T): 2.954 0.194 2.802 -3.033 0.947 -0.735 RESID 120 (E): -0.039 -0.034 0.383 0.749 -0.073 1.289 RESID 121 (W): 0.288 0.179 0.623 2.232 -1.644 -0.427 RESID 122 (L): 1.048 0.139 -2.966 0.334 -1.560 0.180 RESID 123 (D): 1.725 0.527 2.161 0.343 -2.027 0.332 RESID 124 (G): 0.669 ----- -1.321 -0.132 ----- 0.810 RESID 125 (K): -5.757 -0.505 0.427 1.171 2.002 0.252 RESID 126 (H): 3.942 0.255 -0.949 -0.834 1.671 -0.832 RESID 127 (V): 8.896 0.235 0.160 2.235 1.158 0.457 RESID 128 (V): 10.217 0.413 0.430 -0.773 -0.413 1.745 RESID 129 (F): 0.123 0.369 -0.518 -0.883 1.041 0.277 RESID 130 (G): 4.525 ----- -0.076 1.591 ----- 0.139 RESID 131 (K): -4.043 0.263 1.129 -0.479 -1.210 0.020 RESID 132 (V): -1.772 0.067 1.188 0.664 0.302 0.619 RESID 133 (K): 4.259 -0.052 -0.885 0.487 0.337 0.943 RESID 134 (E): -2.052 0.079 -0.451 0.160 1.204 -0.390 RESID 135 (G): -3.934 ----- 2.687 0.566 ----- -0.144 RESID 136 (M): 3.256 0.447 1.722 -0.734 -2.251 0.311 RESID 137 (N): -2.300 -0.169 0.612 -0.610 -1.884 0.369 RESID 138 (I): 4.799 -0.081 1.184 -1.842 -2.281 -0.036 RESID 139 (V): 1.535 0.243 0.450 -0.623 0.447 -0.435 RESID 140 (E): -1.647 0.126 1.823 0.084 0.858 0.250 RESID 141 (A): -0.465 0.036 1.717 -0.164 -0.315 -0.247 RESID 142 (M): 1.310 -0.661 0.375 0.980 1.306 0.105 RESID 143 (E): -4.509 -0.351 0.240 0.057 1.090 -0.323 RESID 144 (R): -2.414 -0.122 0.797 -0.091 -0.533 -0.305 RESID 145 (F): -1.748 0.333 1.621 -1.257 0.116 0.191 RESID 146 (G): -1.841 ----- -0.547 -0.140 ----- 0.047 RESID 147 (S): -2.832 -0.040 0.732 1.117 -0.855 0.177 RESID 148 (R): -0.819 0.067 1.161 1.352 -0.115 0.058 RESID 149 (N): -1.995 0.194 1.761 -0.875 0.307 -0.218 RESID 150 (G): 2.382 ----- 0.744 0.518 ----- 0.153 RESID 151 (K): -3.017 0.117 3.796 0.640 -1.056 -0.418 RESID 152 (T): 0.207 0.890 2.268 -0.690 1.659 0.639 RESID 153 (S): -4.374 0.290 1.331 -2.723 0.217 0.523 RESID 154 (K): -0.550 0.024 -0.229 1.151 4.670 0.142 RESID 155 (K): -2.686 -0.100 0.894 1.661 1.391 0.358 RESID 156 (I): 6.740 0.235 1.519 -1.627 -1.275 1.603 RESID 157 (T): -0.585 -0.130 0.225 -0.103 0.278 0.240 RESID 158 (I): -2.078 -0.057 -1.181 -1.044 0.178 0.246 RESID 159 (A): 0.827 0.100 2.196 -0.169 -0.477 0.235 RESID 160 (D): -0.805 -0.013 -0.460 -0.808 0.079 0.381 RESID 161 (C): -1.140 -1.107 -1.142 -0.823 -0.722 0.047 RESID 162 (G): -4.368 ----- -2.278 0.663 ----- -1.598 RESID 163 (Q): 2.148 0.921 2.032 -1.240 1.636 1.119 RESID 164 (L): -0.861 0.255 1.131 0.573 2.532 -0.098 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 157 Average Difference: 0.542 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 183 Average Difference: -0.114 +/- 0.476 ppm DATA CS_STAT_INFO C RMS: 1.805 ppm Count: 155 Average Difference: -0.993 +/- 1.512 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 162 Average Difference: 0.108 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 138 Average Difference: -0.267 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 157 Average Difference: -0.266 +/- 0.723 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.583 -11.322 RESID 2 (V): HA 4.126 4.126 4.058 0.068 RESID 2 (V): C 176.404 176.404 174.676 1.728 RESID 2 (V): CA 61.417 61.417 62.400 -0.983 RESID 2 (V): CB 33.763 33.763 32.456 1.307 RESID 2 (V): H 8.447 8.447 8.400 0.046 RESID 3 (N): N 126.056 126.056 119.162 6.894 RESID 3 (N): HA 5.205 5.205 4.885 0.320 RESID 3 (N): CA 50.987 50.987 51.887 -0.900 RESID 3 (N): CB 38.031 38.031 39.110 -1.079 RESID 3 (N): H 8.666 8.666 7.821 0.845 RESID 4 (P): HA 4.818 4.818 4.392 0.426 RESID 4 (P): C 176.242 176.242 175.971 0.271 RESID 4 (P): CA 62.832 62.832 63.120 -0.288 RESID 4 (P): CB 33.162 33.162 32.060 1.102 RESID 5 (T): N 115.265 115.265 121.893 -6.628 RESID 5 (T): HA 5.759 5.759 5.201 0.558 RESID 5 (T): C 176.483 176.483 174.127 2.356 RESID 5 (T): CA 60.867 60.867 61.963 -1.096 RESID 5 (T): CB 71.050 71.050 69.591 1.460 RESID 5 (T): H 8.787 8.787 8.252 0.535 RESID 6 (V): N 120.640 120.640 122.652 -2.012 RESID 6 (V): HA 5.379 5.379 4.421 0.958 RESID 6 (V): C 174.710 174.710 173.757 0.953 RESID 6 (V): CA 58.881 58.881 60.942 -2.061 RESID 6 (V): CB 36.180 36.180 32.912 3.268 RESID 6 (V): H 8.805 8.805 8.303 0.502 RESID 7 (F): N 119.359 119.359 127.356 -7.997 RESID 7 (F): HA 5.948 5.948 4.604 1.344 RESID 7 (F): C 173.634 173.634 173.339 0.295 RESID 7 (F): CA 55.925 55.925 56.607 -0.682 RESID 7 (F): CB 43.166 43.166 42.053 1.113 RESID 7 (F): H 8.995 8.995 8.361 0.634 RESID 8 (F): N 117.097 117.097 122.303 -5.206 RESID 8 (F): HA 5.367 5.367 4.996 0.371 RESID 8 (F): C 176.000 176.000 173.959 2.041 RESID 8 (F): CA 53.460 53.460 55.893 -2.433 RESID 8 (F): CB 42.791 42.791 43.589 -0.798 RESID 8 (F): H 9.571 9.571 8.066 1.505 RESID 9 (D): N 124.287 124.287 122.431 1.856 RESID 9 (D): HA 5.585 5.585 5.119 0.466 RESID 9 (D): C 176.286 176.286 174.830 1.456 RESID 9 (D): CA 54.831 54.831 53.800 1.031 RESID 9 (D): CB 41.366 41.366 43.054 -1.688 RESID 9 (D): H 9.301 9.301 8.551 0.750 RESID 10 (I): N 124.286 124.286 123.155 1.131 RESID 10 (I): HA 5.213 5.213 4.632 0.581 RESID 10 (I): C 177.031 177.031 174.724 2.307 RESID 10 (I): CA 58.233 58.233 58.916 -0.683 RESID 10 (I): CB 37.769 37.769 38.514 -0.745 RESID 10 (I): H 9.059 9.059 8.338 0.721 RESID 11 (A): N 132.503 132.503 127.977 4.526 RESID 11 (A): HA 5.216 5.216 5.021 0.195 RESID 11 (A): C 175.928 175.928 175.539 0.389 RESID 11 (A): CA 50.948 50.948 50.437 0.511 RESID 11 (A): CB 22.804 22.804 22.795 0.009 RESID 11 (A): H 9.642 9.642 8.771 0.871 RESID 12 (V): N 118.551 118.551 122.176 -3.625 RESID 12 (V): HA 4.578 4.578 4.074 0.504 RESID 12 (V): C 177.347 177.347 175.734 1.613 RESID 12 (V): CA 60.457 60.457 61.552 -1.095 RESID 12 (V): CB 33.301 33.301 31.395 1.906 RESID 12 (V): H 8.984 8.984 8.429 0.555 RESID 13 (D): N 131.009 131.009 128.227 2.782 RESID 13 (D): HA 4.359 4.359 4.323 0.036 RESID 13 (D): C 176.795 176.795 176.371 0.424 RESID 13 (D): CA 55.880 55.880 55.481 0.399 RESID 13 (D): CB 39.999 39.999 39.246 0.753 RESID 13 (D): H 9.868 9.868 8.836 1.032 RESID 14 (G): N 101.848 101.848 104.732 -2.884 RESID 14 (G): C 174.700 174.700 174.576 0.124 RESID 14 (G): CA 45.303 45.303 45.086 0.217 RESID 14 (G): H 8.578 8.578 8.239 0.339 RESID 15 (E): N 123.331 123.331 123.098 0.233 RESID 15 (E): HA 4.891 4.891 4.742 0.149 RESID 15 (E): CA 52.932 52.932 53.238 -0.306 RESID 15 (E): CB 30.468 30.468 29.241 1.227 RESID 15 (E): H 8.086 8.086 7.689 0.397 RESID 16 (P): HA 4.240 4.240 4.426 -0.186 RESID 16 (P): C 177.072 177.072 176.114 0.958 RESID 16 (P): CA 64.838 64.838 63.323 1.515 RESID 16 (P): CB 32.368 32.368 31.811 0.557 RESID 17 (L): N 126.051 126.051 126.827 -0.776 RESID 17 (L): HA 4.739 4.739 4.495 0.244 RESID 17 (L): C 176.975 176.975 176.797 0.178 RESID 17 (L): CA 55.511 55.511 55.742 -0.231 RESID 17 (L): CB 44.257 44.257 43.082 1.175 RESID 17 (L): H 9.237 9.237 8.404 0.833 RESID 18 (G): N 102.496 102.496 104.584 -2.088 RESID 18 (G): C 170.997 170.997 171.657 -0.660 RESID 18 (G): CA 44.713 44.713 44.960 -0.247 RESID 18 (G): H 7.303 7.303 7.520 -0.217 RESID 19 (R): N 121.330 121.330 119.247 2.083 RESID 19 (R): HA 5.665 5.665 4.775 0.890 RESID 19 (R): C 176.011 176.011 174.705 1.306 RESID 19 (R): CA 55.106 55.106 54.814 0.292 RESID 19 (R): CB 33.587 33.587 33.036 0.551 RESID 19 (R): H 8.348 8.348 8.285 0.063 RESID 20 (V): N 126.859 126.859 121.831 5.028 RESID 20 (V): HA 4.650 4.650 4.521 0.129 RESID 20 (V): C 174.836 174.836 173.979 0.857 RESID 20 (V): CA 59.966 59.966 61.762 -1.796 RESID 20 (V): CB 35.034 35.034 35.386 -0.352 RESID 20 (V): H 9.400 9.400 8.192 1.208 RESID 21 (S): N 120.319 120.319 120.570 -0.251 RESID 21 (S): HA 5.565 5.565 5.161 0.404 RESID 21 (S): C 174.694 174.694 172.914 1.780 RESID 21 (S): CA 55.462 55.462 55.885 -0.423 RESID 21 (S): CB 66.546 66.546 65.602 0.944 RESID 21 (S): H 8.791 8.791 8.441 0.350 RESID 22 (F): N 119.239 119.239 123.276 -4.037 RESID 22 (F): HA 5.279 5.279 4.696 0.583 RESID 22 (F): C 176.190 176.190 174.682 1.508 RESID 22 (F): CA 55.882 55.882 56.635 -0.752 RESID 22 (F): CB 42.673 42.673 42.067 0.606 RESID 22 (F): H 9.553 9.553 9.030 0.523 RESID 23 (E): N 123.308 123.308 121.974 1.334 RESID 23 (E): HA 4.797 4.797 4.453 0.344 RESID 23 (E): C 175.673 175.673 175.278 0.395 RESID 23 (E): CA 55.119 55.119 54.751 0.368 RESID 23 (E): CB 32.058 32.058 29.809 2.249 RESID 23 (E): H 8.791 8.791 8.668 0.123 RESID 24 (L): N 122.539 122.539 127.069 -4.530 RESID 24 (L): HA 4.749 4.749 4.464 0.285 RESID 24 (L): C 178.229 178.229 176.757 1.472 RESID 24 (L): CA 51.899 51.899 54.013 -2.114 RESID 24 (L): CB 43.248 43.248 42.324 0.924 RESID 24 (L): H 8.198 8.198 8.350 -0.152 RESID 25 (F): N 124.715 124.715 123.598 1.117 RESID 25 (F): HA 5.171 5.171 4.749 0.422 RESID 25 (F): C 177.485 177.485 175.436 2.049 RESID 25 (F): CA 54.699 54.699 56.911 -2.212 RESID 25 (F): CB 36.100 36.100 36.584 -0.484 RESID 25 (F): H 8.864 8.864 8.981 -0.117 RESID 26 (A): N 128.663 128.663 123.944 4.719 RESID 26 (A): HA 3.838 3.838 4.409 -0.571 RESID 26 (A): C 177.291 177.291 178.061 -0.770 RESID 26 (A): CA 54.316 54.316 54.011 0.305 RESID 26 (A): CB 19.002 19.002 18.881 0.121 RESID 26 (A): H 8.480 8.480 7.719 0.761 RESID 27 (D): N 114.191 114.191 116.519 -2.328 RESID 27 (D): HA 4.197 4.197 4.457 -0.260 RESID 27 (D): C 177.976 177.976 177.161 0.815 RESID 27 (D): CA 55.410 55.410 56.063 -0.653 RESID 27 (D): CB 38.821 38.821 40.225 -1.404 RESID 27 (D): H 9.145 9.145 8.576 0.569 RESID 28 (K): N 118.107 118.107 118.424 -0.317 RESID 28 (K): HA 4.599 4.599 4.448 0.151 RESID 28 (K): C 177.840 177.840 177.305 0.535 RESID 28 (K): CA 56.262 56.262 57.548 -1.286 RESID 28 (K): CB 36.006 36.006 34.816 1.190 RESID 28 (K): H 7.569 7.569 7.676 -0.107 RESID 29 (V): N 114.551 114.551 114.587 -0.036 RESID 29 (V): HA 4.487 4.487 4.718 -0.231 RESID 29 (V): CA 58.309 58.309 58.454 -0.145 RESID 29 (V): CB 32.078 32.078 30.971 1.107 RESID 29 (V): H 8.364 8.364 8.036 0.328 RESID 30 (P): HA 4.450 4.450 4.320 0.130 RESID 30 (P): C 181.892 181.892 178.463 3.429 RESID 30 (P): CA 66.227 66.227 66.382 -0.155 RESID 30 (P): CB 31.547 31.547 31.965 -0.418 RESID 31 (K): N 123.785 123.785 117.485 6.300 RESID 31 (K): HA 4.105 4.105 4.043 0.062 RESID 31 (K): C 182.749 182.749 178.894 3.855 RESID 31 (K): CA 61.057 61.057 59.440 1.617 RESID 31 (K): CB 32.468 32.468 32.201 0.267 RESID 31 (K): H 10.684 10.684 8.075 2.609 RESID 32 (T): N 124.002 124.002 114.906 9.096 RESID 32 (T): HA 4.034 4.034 4.013 0.021 RESID 32 (T): C 178.673 178.673 176.117 2.556 RESID 32 (T): CA 67.526 67.526 66.128 1.398 RESID 32 (T): CB 68.705 68.705 68.863 -0.158 RESID 32 (T): H 10.320 10.320 8.096 2.224 RESID 33 (A): N 125.616 125.616 123.354 2.262 RESID 33 (A): HA 4.092 4.092 4.345 -0.253 RESID 33 (A): C 179.174 179.174 178.822 0.352 RESID 33 (A): CA 55.972 55.972 54.844 1.128 RESID 33 (A): CB 18.414 18.414 18.338 0.076 RESID 33 (A): H 9.311 9.311 7.848 1.463 RESID 34 (E): N 117.376 117.376 119.428 -2.052 RESID 34 (E): HA 4.556 4.556 3.941 0.615 RESID 34 (E): C 178.418 178.418 178.531 -0.113 RESID 34 (E): CA 58.238 58.238 59.424 -1.186 RESID 34 (E): CB 28.181 28.181 29.667 -1.486 RESID 34 (E): H 8.069 8.069 8.012 0.057 RESID 35 (N): N 115.722 115.722 118.579 -2.857 RESID 35 (N): HA 4.108 4.108 4.258 -0.150 RESID 35 (N): C 175.568 175.568 177.108 -1.540 RESID 35 (N): CA 56.768 56.768 56.097 0.671 RESID 35 (N): CB 39.644 39.644 38.166 1.478 RESID 35 (N): H 7.193 7.193 7.858 -0.665 RESID 36 (F): N 117.929 117.929 120.226 -2.297 RESID 36 (F): HA 4.158 4.158 4.069 0.089 RESID 36 (F): C 179.707 179.707 177.539 2.168 RESID 36 (F): CA 61.589 61.589 60.976 0.613 RESID 36 (F): CB 39.948 39.948 39.084 0.864 RESID 36 (F): H 7.065 7.065 7.335 -0.270 RESID 37 (R): N 121.048 121.048 120.466 0.582 RESID 37 (R): HA 3.685 3.685 3.825 -0.140 RESID 37 (R): C 179.000 179.000 177.909 1.091 RESID 37 (R): CA 60.515 60.515 59.899 0.616 RESID 37 (R): CB 29.880 29.880 30.160 -0.281 RESID 37 (R): H 8.975 8.975 8.116 0.859 RESID 38 (A): N 119.232 119.232 121.089 -1.857 RESID 38 (A): HA 4.126 4.126 4.564 -0.438 RESID 38 (A): C 183.365 183.365 179.650 3.715 RESID 38 (A): CA 54.477 54.477 53.981 0.496 RESID 38 (A): CB 18.405 18.405 18.689 -0.284 RESID 38 (A): H 8.741 8.741 7.922 0.819 RESID 39 (L): N 120.723 120.723 118.926 1.797 RESID 39 (L): HA 3.800 3.800 4.256 -0.456 RESID 39 (L): C 180.481 180.481 178.689 1.792 RESID 39 (L): CA 57.268 57.268 57.627 -0.359 RESID 39 (L): CB 41.218 41.218 41.562 -0.344 RESID 39 (L): H 8.212 8.212 7.994 0.218 RESID 40 (S): N 119.210 119.210 114.790 4.420 RESID 40 (S): HA 4.341 4.341 4.301 0.040 RESID 40 (S): C 175.380 175.380 176.414 -1.034 RESID 40 (S): CA 62.924 62.924 61.460 1.464 RESID 40 (S): CB 62.992 62.992 62.984 0.008 RESID 40 (S): H 7.938 7.938 7.959 -0.021 RESID 41 (T): N 108.556 108.556 111.520 -2.964 RESID 41 (T): HA 4.508 4.508 4.228 0.280 RESID 41 (T): C 179.088 179.088 176.189 2.899 RESID 41 (T): CA 62.492 62.492 63.586 -1.094 RESID 41 (T): CB 69.663 69.663 69.206 0.457 RESID 41 (T): H 8.017 8.017 7.903 0.114 RESID 42 (G): N 108.433 108.433 110.205 -1.772 RESID 42 (G): C 178.676 178.676 175.863 2.813 RESID 42 (G): CA 45.840 45.840 45.851 -0.011 RESID 42 (G): H 7.621 7.621 7.790 -0.169 RESID 43 (E): N 118.777 118.777 119.787 -1.010 RESID 43 (E): HA 4.171 4.171 4.097 0.074 RESID 43 (E): C 177.458 177.458 177.329 0.129 RESID 43 (E): CA 58.580 58.580 57.662 0.918 RESID 43 (E): H 8.049 8.049 8.047 0.002 RESID 44 (K): N 118.526 118.526 116.666 1.860 RESID 44 (K): HA 4.342 4.342 4.310 0.032 RESID 44 (K): C 177.590 177.590 176.469 1.121 RESID 44 (K): CA 54.405 54.405 54.795 -0.390 RESID 44 (K): CB 30.488 30.488 32.158 -1.671 RESID 44 (K): H 9.123 9.123 7.445 1.678 RESID 45 (G): N 105.553 105.553 107.918 -2.365 RESID 45 (G): C 173.518 173.518 173.772 -0.254 RESID 45 (G): CA 44.612 44.612 45.566 -0.954 RESID 45 (G): H 7.970 7.970 7.684 0.286 RESID 46 (F): N 113.753 113.753 118.263 -4.510 RESID 46 (F): HA 4.678 4.678 4.554 0.124 RESID 46 (F): C 173.684 173.684 176.120 -2.436 RESID 46 (F): CA 54.077 54.077 56.793 -2.716 RESID 46 (F): CB 39.658 39.658 40.444 -0.786 RESID 46 (F): H 6.469 6.469 7.167 -0.698 RESID 47 (G): N 104.722 104.722 108.737 -4.015 RESID 47 (G): C 172.446 172.446 175.055 -2.609 RESID 47 (G): CA 45.601 45.601 45.608 -0.007 RESID 47 (G): H 7.756 7.756 8.285 -0.529 RESID 48 (Y): N 113.796 113.796 120.813 -7.017 RESID 48 (Y): HA 4.270 4.270 4.196 0.074 RESID 48 (Y): C 178.924 178.924 175.443 3.481 RESID 48 (Y): CA 57.365 57.365 59.061 -1.696 RESID 48 (Y): CB 38.832 38.832 37.325 1.507 RESID 48 (Y): H 6.948 6.948 8.279 -1.331 RESID 49 (K): N 124.858 124.858 125.369 -0.511 RESID 49 (K): HA 3.655 3.655 4.471 -0.816 RESID 49 (K): C 178.388 178.388 176.913 1.475 RESID 49 (K): CA 61.018 61.018 55.438 5.580 RESID 49 (K): CB 31.484 31.484 32.525 -1.041 RESID 49 (K): H 8.493 8.493 8.091 0.402 RESID 50 (G): N 117.833 117.833 114.934 2.899 RESID 50 (G): C 175.259 175.259 174.032 1.227 RESID 50 (G): CA 45.495 45.495 45.105 0.390 RESID 50 (G): H 9.509 9.509 8.375 1.134 RESID 51 (S): N 116.413 116.413 116.040 0.373 RESID 51 (S): HA 4.516 4.516 4.434 0.082 RESID 51 (S): C 172.808 172.808 174.996 -2.188 RESID 51 (S): CA 59.043 59.043 58.627 0.416 RESID 51 (S): CB 63.781 63.781 62.931 0.850 RESID 51 (S): H 8.436 8.436 7.884 0.552 RESID 52 (C): N 115.156 115.156 122.651 -7.495 RESID 52 (C): HA 5.932 5.932 5.275 0.657 RESID 52 (C): C 177.437 177.437 174.794 2.643 RESID 52 (C): CA 55.998 55.998 56.594 -0.596 RESID 52 (C): CB 31.953 31.953 29.214 2.739 RESID 52 (C): H 9.875 9.875 8.502 1.373 RESID 53 (F): N 123.068 123.068 124.329 -1.261 RESID 53 (F): HA 4.899 4.899 4.249 0.650 RESID 53 (F): C 175.886 175.886 175.711 0.175 RESID 53 (F): CA 58.389 58.389 59.452 -1.063 RESID 53 (F): CB 39.535 39.535 39.124 0.411 RESID 53 (F): H 8.732 8.732 8.983 -0.251 RESID 54 (H): N 120.227 120.227 115.833 4.394 RESID 54 (H): HA 4.763 4.763 4.830 -0.067 RESID 54 (H): C 176.409 176.409 174.075 2.334 RESID 54 (H): CA 57.323 57.323 55.520 1.803 RESID 54 (H): CB 31.542 31.542 31.834 -0.292 RESID 54 (H): H 7.696 7.696 8.135 -0.439 RESID 55 (R): N 123.202 123.202 120.993 2.209 RESID 55 (R): HA 5.118 5.118 5.161 -0.043 RESID 55 (R): C 174.511 174.511 173.430 1.081 RESID 55 (R): CA 54.913 54.913 56.139 -1.226 RESID 55 (R): CB 33.805 33.805 32.666 1.139 RESID 55 (R): H 7.089 7.089 7.729 -0.640 RESID 56 (I): N 126.621 126.621 126.050 0.571 RESID 56 (I): HA 4.659 4.659 4.806 -0.147 RESID 56 (I): C 174.633 174.633 173.973 0.660 RESID 56 (I): CA 61.585 61.585 60.458 1.127 RESID 56 (I): CB 41.452 41.452 42.297 -0.845 RESID 56 (I): H 9.201 9.201 8.498 0.703 RESID 57 (I): N 127.965 127.965 124.090 3.875 RESID 57 (I): HA 5.248 5.248 5.234 0.014 RESID 57 (I): CA 57.685 57.685 57.640 0.045 RESID 57 (I): CB 40.236 40.236 42.096 -1.860 RESID 57 (I): H 8.753 8.753 9.240 -0.487 RESID 58 (P): HA 4.382 4.382 4.549 -0.167 RESID 58 (P): C 178.669 178.669 177.982 0.687 RESID 58 (P): CA 63.086 63.086 63.437 -0.351 RESID 58 (P): CB 31.996 31.996 32.052 -0.056 RESID 59 (G): N 114.176 114.176 111.146 3.030 RESID 59 (G): C 173.281 173.281 173.507 -0.226 RESID 59 (G): CA 45.259 45.259 46.147 -0.888 RESID 59 (G): H 9.752 9.752 9.336 0.416 RESID 60 (F): N 119.241 119.241 118.201 1.040 RESID 60 (F): HA 5.153 5.153 4.941 0.212 RESID 60 (F): C 174.401 174.401 173.173 1.228 RESID 60 (F): CA 56.867 56.867 57.584 -0.717 RESID 60 (F): CB 39.954 39.954 42.156 -2.202 RESID 60 (F): H 8.196 8.196 7.515 0.681 RESID 61 (M): N 111.262 111.262 116.510 -5.248 RESID 61 (M): HA 5.369 5.369 5.077 0.292 RESID 61 (M): C 175.163 175.163 173.112 2.051 RESID 61 (M): CA 55.062 55.062 55.186 -0.124 RESID 61 (M): CB 35.010 35.010 36.466 -1.456 RESID 61 (M): H 8.128 8.128 8.287 -0.159 RESID 62 (C): N 114.848 114.848 122.052 -7.204 RESID 62 (C): HA 4.941 4.941 5.100 -0.159 RESID 62 (C): C 174.075 174.075 173.107 0.968 RESID 62 (C): CA 57.485 57.485 56.472 1.013 RESID 62 (C): CB 30.392 30.392 29.701 0.691 RESID 62 (C): H 8.501 8.501 8.933 -0.432 RESID 63 (Q): N 126.854 126.854 126.589 0.265 RESID 63 (Q): HA 5.410 5.410 5.104 0.306 RESID 63 (Q): C 175.024 175.024 174.151 0.873 RESID 63 (Q): CA 54.691 54.691 54.307 0.384 RESID 63 (Q): CB 30.529 30.529 32.813 -2.284 RESID 63 (Q): H 9.671 9.671 8.907 0.764 RESID 64 (G): N 110.745 110.745 109.997 0.748 RESID 64 (G): C 174.113 174.113 171.366 2.747 RESID 64 (G): CA 44.788 44.788 43.857 0.931 RESID 64 (G): H 7.401 7.401 8.130 -0.729 RESID 65 (G): N 105.815 105.815 105.327 0.488 RESID 65 (G): C 176.175 176.175 171.916 4.259 RESID 65 (G): CA 46.659 46.659 45.736 0.923 RESID 65 (G): H 9.265 9.265 7.833 1.432 RESID 66 (D): N 123.911 123.911 120.304 3.607 RESID 66 (D): HA 4.337 4.337 4.944 -0.607 RESID 66 (D): C 177.105 177.105 177.133 -0.028 RESID 66 (D): CA 51.592 51.592 53.432 -1.840 RESID 66 (D): CB 38.926 38.926 43.059 -4.133 RESID 66 (D): H 9.950 9.950 8.035 1.915 RESID 67 (F): N 116.285 116.285 122.352 -6.067 RESID 67 (F): HA 4.655 4.655 4.302 0.353 RESID 67 (F): C 175.240 175.240 176.125 -0.885 RESID 67 (F): CA 55.683 55.683 60.081 -4.398 RESID 67 (F): CB 39.480 39.480 40.042 -0.562 RESID 67 (F): H 6.660 6.660 8.575 -1.915 RESID 68 (T): N 109.280 109.280 116.340 -7.060 RESID 68 (T): HA 4.692 4.692 4.328 0.364 RESID 68 (T): C 176.514 176.514 174.671 1.843 RESID 68 (T): CA 61.962 61.962 63.933 -1.971 RESID 68 (T): CB 68.922 68.922 69.373 -0.451 RESID 68 (T): H 7.400 7.400 7.952 -0.552 RESID 69 (R): N 122.125 122.125 119.062 3.063 RESID 69 (R): HA 4.421 4.421 3.910 0.511 RESID 69 (R): CA 55.265 55.265 58.250 -2.985 RESID 69 (R): CB 31.727 31.727 28.099 3.628 RESID 69 (R): H 8.719 8.719 8.907 -0.188 RESID 70 (H): N 111.574 111.574 119.533 -7.959 RESID 70 (H): HA 4.451 4.451 4.120 0.331 RESID 70 (H): C 175.306 175.306 174.729 0.577 RESID 70 (H): CA 57.193 57.193 58.429 -1.236 RESID 70 (H): CB 28.587 28.587 29.627 -1.040 RESID 70 (H): H 6.865 6.865 7.844 -0.979 RESID 71 (N): N 112.710 112.710 117.497 -4.787 RESID 71 (N): HA 4.673 4.673 4.417 0.256 RESID 71 (N): C 176.752 176.752 175.625 1.127 RESID 71 (N): CA 52.366 52.366 53.682 -1.316 RESID 71 (N): CB 39.036 39.036 36.704 2.332 RESID 71 (N): H 7.594 7.594 8.096 -0.502 RESID 72 (G): N 110.452 110.452 111.227 -0.775 RESID 72 (G): C 176.669 176.669 174.206 2.463 RESID 72 (G): CA 44.887 44.887 45.700 -0.812 RESID 72 (G): H 9.642 9.642 8.213 1.429 RESID 73 (T): N 112.024 112.024 115.536 -3.512 RESID 73 (T): HA 4.541 4.541 4.459 0.082 RESID 73 (T): C 176.905 176.905 173.865 3.040 RESID 73 (T): CA 62.235 62.235 61.887 0.348 RESID 73 (T): CB 70.677 70.677 71.190 -0.513 RESID 73 (T): H 7.967 7.967 7.625 0.342 RESID 74 (G): N 113.872 113.872 112.352 1.520 RESID 74 (G): C 176.149 176.149 174.370 1.779 RESID 74 (G): CA 45.126 45.126 45.685 -0.559 RESID 74 (G): H 8.711 8.711 8.177 0.534 RESID 75 (G): N 109.032 109.032 107.010 2.022 RESID 75 (G): C 173.012 173.012 173.952 -0.940 RESID 75 (G): CA 43.371 43.371 44.496 -1.125 RESID 75 (G): H 8.117 8.117 8.212 -0.095 RESID 76 (K): N 115.705 115.705 120.507 -4.802 RESID 76 (K): HA 4.623 4.623 4.544 0.079 RESID 76 (K): C 173.512 173.512 176.504 -2.992 RESID 76 (K): CA 55.975 55.975 56.418 -0.443 RESID 76 (K): CB 34.648 34.648 32.979 1.669 RESID 76 (K): H 7.034 7.034 8.146 -1.112 RESID 77 (S): N 114.354 114.354 115.266 -0.912 RESID 77 (S): HA 5.240 5.240 4.755 0.485 RESID 77 (S): C 176.746 176.746 176.091 0.655 RESID 77 (S): CA 57.077 57.077 57.152 -0.075 RESID 77 (S): CB 69.863 69.863 65.941 3.922 RESID 77 (S): H 7.793 7.793 8.087 -0.294 RESID 78 (I): N 111.394 111.394 114.626 -3.232 RESID 78 (I): HA 4.208 4.208 4.394 -0.186 RESID 78 (I): C 176.973 176.973 175.136 1.837 RESID 78 (I): CA 63.675 63.675 62.627 1.048 RESID 78 (I): CB 37.434 37.434 38.055 -0.621 RESID 78 (I): H 8.584 8.584 8.632 -0.048 RESID 79 (Y): N 120.757 120.757 117.714 3.043 RESID 79 (Y): HA 4.718 4.718 4.589 0.129 RESID 79 (Y): C 176.316 176.316 175.788 0.528 RESID 79 (Y): CA 56.216 56.216 57.097 -0.881 RESID 79 (Y): CB 38.891 38.891 38.062 0.829 RESID 79 (Y): H 8.058 8.058 7.844 0.214 RESID 80 (G): N 106.521 106.521 107.579 -1.058 RESID 80 (G): CA 46.021 46.021 44.933 1.088 RESID 80 (G): H 7.152 7.152 7.282 -0.130 RESID 81 (E): N 122.638 122.638 123.332 -0.694 RESID 81 (E): HA 4.008 4.008 4.185 -0.177 RESID 81 (E): C 176.729 176.729 175.427 1.302 RESID 81 (E): CA 60.602 60.602 58.528 2.074 RESID 81 (E): CB 29.927 29.927 30.119 -0.192 RESID 81 (E): H 8.884 8.884 8.664 0.220 RESID 82 (K): N 112.369 112.369 113.658 -1.289 RESID 82 (K): HA 5.577 5.577 4.482 1.095 RESID 82 (K): C 176.495 176.495 174.926 1.569 RESID 82 (K): CA 53.906 53.906 55.310 -1.404 RESID 82 (K): CB 36.614 36.614 35.625 0.989 RESID 82 (K): H 7.845 7.845 7.633 0.212 RESID 83 (F): N 116.638 116.638 115.767 0.871 RESID 83 (F): HA 5.000 5.000 5.138 -0.138 RESID 83 (F): C 174.501 174.501 173.455 1.046 RESID 83 (F): CA 56.032 56.032 56.066 -0.034 RESID 83 (F): CB 41.258 41.258 41.735 -0.477 RESID 83 (F): H 9.184 9.184 8.756 0.428 RESID 84 (E): N 119.642 119.642 118.006 1.636 RESID 84 (E): HA 3.862 3.862 4.396 -0.534 RESID 84 (E): C 177.248 177.248 175.245 2.003 RESID 84 (E): CA 56.452 56.452 54.498 1.954 RESID 84 (E): CB 29.329 29.329 31.329 -2.000 RESID 84 (E): H 9.294 9.294 8.482 0.812 RESID 85 (D): N 118.870 118.870 120.984 -2.114 RESID 85 (D): HA 4.285 4.285 4.620 -0.335 RESID 85 (D): C 177.100 177.100 176.879 0.221 RESID 85 (D): CA 54.486 54.486 54.974 -0.488 RESID 85 (D): CB 40.954 40.954 41.010 -0.056 RESID 85 (D): H 8.609 8.609 8.402 0.207 RESID 86 (E): N 131.636 131.636 125.424 6.212 RESID 86 (E): HA 3.851 3.851 3.979 -0.128 RESID 86 (E): C 177.266 177.266 175.897 1.369 RESID 86 (E): CA 60.354 60.354 58.935 1.419 RESID 86 (E): CB 31.877 31.877 30.247 1.630 RESID 86 (E): H 9.474 9.474 8.831 0.643 RESID 87 (N): N 106.916 106.916 112.167 -5.251 RESID 87 (N): HA 4.187 4.187 4.481 -0.294 RESID 87 (N): C 171.751 171.751 172.974 -1.223 RESID 87 (N): CA 52.828 52.828 52.464 0.364 RESID 87 (N): CB 39.490 39.490 39.105 0.385 RESID 87 (N): H 7.084 7.084 7.649 -0.565 RESID 88 (F): N 113.116 113.116 115.099 -1.983 RESID 88 (F): HA 5.964 5.964 4.878 1.086 RESID 88 (F): C 178.688 178.688 175.339 3.349 RESID 88 (F): CA 55.847 55.847 57.018 -1.171 RESID 88 (F): CB 38.876 38.876 39.268 -0.392 RESID 88 (F): H 8.356 8.356 8.384 -0.028 RESID 89 (I): N 119.794 119.794 120.259 -0.465 RESID 89 (I): HA 3.726 3.726 3.931 -0.205 RESID 89 (I): C 178.596 178.596 176.184 2.412 RESID 89 (I): CA 64.996 64.996 64.548 0.448 RESID 89 (I): CB 39.000 39.000 38.321 0.679 RESID 89 (I): H 8.314 8.314 7.928 0.386 RESID 90 (L): N 117.361 117.361 119.757 -2.396 RESID 90 (L): HA 4.516 4.516 4.352 0.164 RESID 90 (L): C 177.345 177.345 175.729 1.616 RESID 90 (L): CA 54.196 54.196 54.420 -0.224 RESID 90 (L): CB 42.100 42.100 41.984 0.116 RESID 90 (L): H 7.777 7.777 8.169 -0.392 RESID 91 (K): N 119.096 119.096 122.200 -3.104 RESID 91 (K): HA 4.635 4.635 4.640 -0.005 RESID 91 (K): C 177.296 177.296 176.403 0.893 RESID 91 (K): CA 54.689 54.689 55.211 -0.522 RESID 91 (K): CB 34.841 34.841 35.720 -0.879 RESID 91 (K): H 8.086 8.086 8.544 -0.458 RESID 92 (H): N 122.578 122.578 120.548 2.030 RESID 92 (H): HA 4.408 4.408 4.626 -0.218 RESID 92 (H): C 178.794 178.794 174.768 4.026 RESID 92 (H): CA 56.886 56.886 56.170 0.716 RESID 92 (H): CB 26.041 26.041 28.058 -2.017 RESID 92 (H): H 10.736 10.736 8.997 1.739 RESID 93 (T): N 110.479 110.479 113.902 -3.423 RESID 93 (T): HA 4.056 4.056 4.385 -0.329 RESID 93 (T): C 176.456 176.456 173.720 2.736 RESID 93 (T): CA 63.324 63.324 61.693 1.631 RESID 93 (T): CB 69.416 69.416 69.157 0.259 RESID 93 (T): H 7.315 7.315 7.511 -0.196 RESID 94 (G): N 107.272 107.272 108.210 -0.938 RESID 94 (G): C 178.117 178.117 171.814 6.303 RESID 94 (G): H 7.530 7.530 7.378 0.152 RESID 95 (P): HA 3.856 3.856 4.551 -0.695 RESID 95 (P): CA 62.687 62.687 62.597 0.090 RESID 95 (P): CB 32.137 32.137 32.908 -0.771 RESID 96 (G): N 110.210 110.210 108.330 1.880 RESID 96 (G): C 174.025 174.025 174.930 -0.905 RESID 96 (G): CA 45.068 45.068 45.203 -0.135 RESID 96 (G): H 9.305 9.305 8.421 0.884 RESID 97 (I): N 121.517 121.517 122.170 -0.653 RESID 97 (I): HA 4.173 4.173 3.925 0.248 RESID 97 (I): C 174.196 174.196 174.674 -0.478 RESID 97 (I): CA 59.398 59.398 60.908 -1.510 RESID 97 (I): CB 37.922 37.922 35.791 2.131 RESID 97 (I): H 6.826 6.826 7.781 -0.955 RESID 98 (L): N 128.948 128.948 131.034 -2.086 RESID 98 (L): HA 5.010 5.010 4.806 0.204 RESID 98 (L): C 175.316 175.316 174.524 0.792 RESID 98 (L): CA 53.350 53.350 53.406 -0.056 RESID 98 (L): CB 43.813 43.813 42.863 0.950 RESID 98 (L): H 7.907 7.907 8.027 -0.120 RESID 99 (S): N 118.834 118.834 119.959 -1.125 RESID 99 (S): HA 5.346 5.346 4.641 0.705 RESID 99 (S): C 175.732 175.732 172.600 3.132 RESID 99 (S): CA 55.011 55.011 56.200 -1.189 RESID 99 (S): CB 65.370 65.370 65.021 0.349 RESID 99 (S): H 8.307 8.307 7.953 0.354 RESID 100 (M): N 123.079 123.079 124.346 -1.267 RESID 100 (M): HA 5.338 5.338 4.483 0.855 RESID 100 (M): C 178.920 178.920 175.241 3.679 RESID 100 (M): CA 53.853 53.853 55.966 -2.113 RESID 100 (M): H 8.563 8.563 8.868 -0.305 RESID 101 (A): N 126.225 126.225 123.561 2.664 RESID 101 (A): HA 4.362 4.362 4.981 -0.619 RESID 101 (A): C 176.471 176.471 175.759 0.712 RESID 101 (A): CA 51.743 51.743 52.106 -0.363 RESID 101 (A): CB 19.619 19.619 21.042 -1.423 RESID 101 (A): H 8.114 8.114 8.117 -0.003 RESID 102 (N): N 113.398 113.398 116.177 -2.779 RESID 102 (N): HA 4.647 4.647 5.015 -0.368 RESID 102 (N): C 174.740 174.740 173.302 1.438 RESID 102 (N): CA 54.102 54.102 52.467 1.635 RESID 102 (N): CB 40.597 40.597 40.206 0.391 RESID 102 (N): H 8.062 8.062 8.179 -0.117 RESID 103 (A): N 123.487 123.487 121.547 1.940 RESID 103 (A): HA 4.868 4.868 4.549 0.319 RESID 103 (A): C 177.823 177.823 176.027 1.796 RESID 103 (A): CA 50.380 50.380 52.514 -2.134 RESID 103 (A): CB 19.295 19.295 19.679 -0.384 RESID 103 (A): H 8.822 8.822 8.528 0.294 RESID 104 (G): N 109.271 109.271 107.461 1.810 RESID 104 (G): CA 43.559 43.559 45.108 -1.550 RESID 104 (G): H 8.181 8.181 7.682 0.499 RESID 105 (P): HA 4.385 4.385 4.625 -0.240 RESID 105 (P): C 177.209 177.209 177.150 0.059 RESID 105 (P): CA 63.976 63.976 62.640 1.336 RESID 105 (P): CB 32.136 32.136 32.144 -0.008 RESID 106 (N): N 119.146 119.146 118.755 0.391 RESID 106 (N): HA 4.052 4.052 4.541 -0.489 RESID 106 (N): C 175.857 175.857 174.522 1.335 RESID 106 (N): CA 54.279 54.279 54.714 -0.435 RESID 106 (N): CB 37.248 37.248 37.981 -0.733 RESID 106 (N): H 8.912 8.912 9.084 -0.172 RESID 107 (T): N 110.101 110.101 110.830 -0.729 RESID 107 (T): HA 4.493 4.493 4.384 0.109 RESID 107 (T): C 174.713 174.713 173.603 1.110 RESID 107 (T): CA 60.294 60.294 62.218 -1.924 RESID 107 (T): CB 69.030 69.030 69.665 -0.635 RESID 107 (T): H 10.191 10.191 7.595 2.596 RESID 108 (N): N 120.592 120.592 120.480 0.112 RESID 108 (N): HA 4.210 4.210 4.780 -0.570 RESID 108 (N): C 175.078 175.078 175.169 -0.091 RESID 108 (N): CA 55.287 55.287 52.756 2.531 RESID 108 (N): CB 39.036 39.036 39.092 -0.056 RESID 108 (N): H 7.410 7.410 7.446 -0.036 RESID 109 (G): N 110.835 110.835 112.153 -1.318 RESID 109 (G): C 172.087 172.087 173.640 -1.553 RESID 109 (G): CA 45.940 45.940 44.899 1.041 RESID 109 (G): H 9.192 9.192 8.254 0.938 RESID 110 (S): N 117.149 117.149 117.346 -0.197 RESID 110 (S): HA 4.751 4.751 5.034 -0.283 RESID 110 (S): C 177.075 177.075 174.403 2.672 RESID 110 (S): CA 57.526 57.526 56.700 0.826 RESID 110 (S): CB 66.180 66.180 64.619 1.561 RESID 110 (S): H 8.793 8.793 7.554 1.239 RESID 111 (Q): N 124.594 124.594 121.074 3.520 RESID 111 (Q): HA 4.225 4.225 3.952 0.273 RESID 111 (Q): C 179.174 179.174 175.122 4.052 RESID 111 (Q): CA 58.144 58.144 57.679 0.465 RESID 111 (Q): CB 31.558 31.558 28.494 3.064 RESID 111 (Q): H 8.438 8.438 8.178 0.260 RESID 112 (F): N 118.008 118.008 113.926 4.082 RESID 112 (F): HA 5.806 5.806 5.118 0.688 RESID 112 (F): C 172.840 172.840 173.165 -0.325 RESID 112 (F): CA 55.584 55.584 55.938 -0.354 RESID 112 (F): CB 43.323 43.323 42.609 0.714 RESID 112 (F): H 8.120 8.120 8.368 -0.248 RESID 113 (F): N 116.406 116.406 113.863 2.543 RESID 113 (F): HA 5.739 5.739 5.330 0.409 RESID 113 (F): C 175.349 175.349 173.136 2.213 RESID 113 (F): CA 54.684 54.684 55.964 -1.280 RESID 113 (F): CB 42.825 42.825 42.388 0.437 RESID 113 (F): H 9.832 9.832 8.452 1.380 RESID 114 (I): N 118.683 118.683 119.545 -0.862 RESID 114 (I): HA 4.842 4.842 4.830 0.012 RESID 114 (I): C 178.414 178.414 176.077 2.337 RESID 114 (I): CA 60.265 60.265 59.896 0.369 RESID 114 (I): CB 40.466 40.466 39.693 0.773 RESID 114 (I): H 9.156 9.156 8.887 0.269 RESID 115 (C): N 125.524 125.524 129.496 -3.972 RESID 115 (C): HA 4.808 4.808 4.491 0.317 RESID 115 (C): C 177.658 177.658 176.295 1.363 RESID 115 (C): CA 60.803 60.803 58.826 1.977 RESID 115 (C): CB 28.723 28.723 25.863 2.860 RESID 115 (C): H 9.616 9.616 9.133 0.483 RESID 116 (T): N 115.801 115.801 116.736 -0.935 RESID 116 (T): HA 4.380 4.380 4.150 0.230 RESID 116 (T): C 178.496 178.496 173.948 4.548 RESID 116 (T): CA 60.844 60.844 62.587 -1.743 RESID 116 (T): CB 66.730 66.730 68.765 -2.035 RESID 116 (T): H 8.990 8.990 8.265 0.725 RESID 117 (A): N 122.356 122.356 124.261 -1.905 RESID 117 (A): HA 4.420 4.420 4.663 -0.243 RESID 117 (A): C 176.114 176.114 175.486 0.628 RESID 117 (A): CA 50.668 50.668 50.646 0.022 RESID 117 (A): CB 22.795 22.795 21.756 1.039 RESID 117 (A): H 7.641 7.641 7.321 0.320 RESID 118 (K): N 119.855 119.855 119.605 0.250 RESID 118 (K): HA 3.840 3.840 4.388 -0.548 RESID 118 (K): C 177.211 177.211 176.274 0.937 RESID 118 (K): CA 57.913 57.913 56.242 1.671 RESID 118 (K): CB 32.708 32.708 29.985 2.723 RESID 118 (K): H 8.693 8.693 8.566 0.127 RESID 119 (T): N 119.004 119.004 115.447 3.557 RESID 119 (T): HA 3.730 3.730 3.583 0.147 RESID 119 (T): C 177.928 177.928 175.000 2.928 RESID 119 (T): CA 57.301 57.301 60.793 -3.492 RESID 119 (T): CB 68.717 68.717 68.238 0.479 RESID 119 (T): H 7.373 7.373 8.089 -0.716 RESID 120 (E): N 124.713 124.713 124.213 0.500 RESID 120 (E): HA 4.162 4.162 4.331 -0.169 RESID 120 (E): C 178.190 178.190 178.147 0.043 RESID 120 (E): CA 59.334 59.334 58.105 1.229 RESID 120 (E): CB 29.322 29.322 29.472 -0.150 RESID 120 (E): H 9.139 9.139 7.871 1.268 RESID 121 (W): N 117.782 117.782 117.079 0.703 RESID 121 (W): HA 4.716 4.716 4.522 0.194 RESID 121 (W): C 177.244 177.244 176.450 0.794 RESID 121 (W): CA 59.748 59.748 57.698 2.050 RESID 121 (W): CB 26.947 26.947 28.562 -1.615 RESID 121 (W): H 7.297 7.297 7.843 -0.546 RESID 122 (L): N 119.806 119.806 118.246 1.560 RESID 122 (L): HA 4.315 4.315 4.248 0.067 RESID 122 (L): C 173.304 173.304 176.629 -3.325 RESID 122 (L): CA 54.543 54.543 54.366 0.177 RESID 122 (L): CB 39.075 39.075 40.939 -1.864 RESID 122 (L): H 7.037 7.037 6.636 0.401 RESID 123 (D): N 122.205 122.205 120.741 1.464 RESID 123 (D): HA 5.222 5.222 4.687 0.535 RESID 123 (D): C 179.276 179.276 176.809 2.467 RESID 123 (D): CA 55.889 55.889 55.729 0.160 RESID 123 (D): CB 39.517 39.517 40.628 -1.111 RESID 123 (D): H 7.643 7.643 7.350 0.293 RESID 124 (G): N 111.205 111.205 112.515 -1.310 RESID 124 (G): C 173.148 173.148 174.280 -1.132 RESID 124 (G): CA 45.114 45.114 44.711 0.403 RESID 124 (G): H 9.550 9.550 8.661 0.889 RESID 125 (K): N 115.408 115.408 121.486 -6.078 RESID 125 (K): HA 4.173 4.173 4.380 -0.207 RESID 125 (K): C 176.351 176.351 176.341 0.010 RESID 125 (K): CA 56.341 56.341 55.570 0.771 RESID 125 (K): CB 35.504 35.504 33.884 1.620 RESID 125 (K): H 7.765 7.765 7.523 0.242 RESID 126 (H): N 119.526 119.526 115.474 4.052 RESID 126 (H): HA 4.863 4.863 4.812 0.051 RESID 126 (H): C 174.784 174.784 175.547 -0.763 RESID 126 (H): CA 54.923 54.923 55.113 -0.190 RESID 126 (H): CB 31.675 31.675 30.194 1.481 RESID 126 (H): H 7.600 7.600 8.520 -0.920 RESID 127 (V): N 125.009 125.009 121.131 3.878 RESID 127 (V): HA 4.307 4.307 4.103 0.204 RESID 127 (V): C 176.442 176.442 175.443 0.999 RESID 127 (V): CA 63.893 63.893 62.913 0.980 RESID 127 (V): CB 33.553 33.553 33.085 0.468 RESID 127 (V): H 8.523 8.523 8.236 0.287 RESID 128 (V): N 133.065 133.065 127.253 5.812 RESID 128 (V): HA 4.176 4.176 3.743 0.433 RESID 128 (V): C 176.113 176.113 175.618 0.495 RESID 128 (V): CA 63.172 63.172 63.863 -0.691 RESID 128 (V): CB 31.612 31.612 31.977 -0.366 RESID 128 (V): H 9.474 9.474 7.833 1.641 RESID 129 (F): N 117.892 117.892 118.293 -0.401 RESID 129 (F): HA 5.308 5.308 4.922 0.386 RESID 129 (F): C 173.725 173.725 174.109 -0.384 RESID 129 (F): CA 55.969 55.969 56.530 -0.561 RESID 129 (F): CB 42.581 42.581 41.430 1.151 RESID 129 (F): H 8.138 8.138 7.974 0.164 RESID 130 (G): N 110.747 110.747 106.352 4.395 RESID 130 (G): C 171.591 171.591 171.576 0.015 RESID 130 (G): CA 46.505 46.505 45.030 1.475 RESID 130 (G): H 7.356 7.356 7.236 0.120 RESID 131 (K): N 115.453 115.453 119.750 -4.297 RESID 131 (K): HA 5.246 5.246 4.973 0.273 RESID 131 (K): C 176.109 176.109 175.106 1.003 RESID 131 (K): CA 54.887 54.887 55.183 -0.296 RESID 131 (K): CB 36.077 36.077 37.236 -1.159 RESID 131 (K): H 8.390 8.390 8.116 0.274 RESID 132 (V): N 124.311 124.311 127.673 -3.362 RESID 132 (V): HA 3.955 3.955 4.087 -0.132 RESID 132 (V): C 176.489 176.489 175.405 1.084 RESID 132 (V): CA 64.284 64.284 63.572 0.712 RESID 132 (V): CB 32.709 32.709 32.068 0.641 RESID 132 (V): H 9.071 9.071 8.547 0.524 RESID 133 (K): N 131.670 131.670 127.127 4.543 RESID 133 (K): HA 4.483 4.483 4.480 0.003 RESID 133 (K): C 176.283 176.283 176.780 -0.497 RESID 133 (K): CA 56.978 56.978 56.190 0.788 RESID 133 (K): CB 34.028 34.028 33.513 0.515 RESID 133 (K): H 9.494 9.494 8.523 0.971 RESID 134 (E): N 118.417 118.417 119.728 -1.311 RESID 134 (E): HA 4.639 4.639 4.570 0.069 RESID 134 (E): C 175.925 175.925 175.991 -0.066 RESID 134 (E): CA 55.235 55.235 55.517 -0.282 RESID 134 (E): CB 32.909 32.909 33.418 -0.509 RESID 134 (E): H 7.571 7.571 7.730 -0.159 RESID 135 (G): N 108.109 108.109 112.276 -4.167 RESID 135 (G): C 178.060 178.060 175.310 2.750 RESID 135 (G): CA 46.195 46.195 46.003 0.192 RESID 135 (G): H 8.695 8.695 8.946 -0.251 RESID 136 (M): N 122.582 122.582 119.697 2.885 RESID 136 (M): HA 4.496 4.496 4.086 0.410 RESID 136 (M): C 178.649 178.649 176.899 1.750 RESID 136 (M): CA 56.829 56.829 58.304 -1.475 RESID 136 (M): CB 30.215 30.215 32.580 -2.365 RESID 136 (M): H 8.854 8.854 8.362 0.492 RESID 137 (N): N 114.457 114.457 117.394 -2.937 RESID 137 (N): HA 4.504 4.504 4.636 -0.132 RESID 137 (N): C 178.441 178.441 177.653 0.788 RESID 137 (N): CA 55.819 55.819 56.542 -0.723 RESID 137 (N): CB 36.016 36.016 37.688 -1.672 RESID 137 (N): H 8.932 8.932 8.468 0.464 RESID 138 (I): N 124.190 124.190 120.264 3.926 RESID 138 (I): HA 3.800 3.800 3.799 0.001 RESID 138 (I): C 178.595 178.595 177.859 0.736 RESID 138 (I): CA 61.581 61.581 63.658 -2.078 RESID 138 (I): CB 34.468 34.468 36.806 -2.338 RESID 138 (I): H 7.686 7.686 7.691 -0.005 RESID 139 (V): N 121.912 121.912 119.892 2.020 RESID 139 (V): HA 3.879 3.879 3.446 0.433 RESID 139 (V): C 179.051 179.051 178.317 0.734 RESID 139 (V): CA 66.206 66.206 67.226 -1.020 RESID 139 (V): CB 31.195 31.195 31.398 -0.203 RESID 139 (V): H 7.286 7.286 7.920 -0.634 RESID 140 (E): N 117.357 117.357 118.758 -1.401 RESID 140 (E): HA 4.095 4.095 4.034 0.061 RESID 140 (E): C 180.486 180.486 178.277 2.209 RESID 140 (E): CA 59.336 59.336 59.102 0.234 RESID 140 (E): CB 30.199 30.199 29.324 0.875 RESID 140 (E): H 8.309 8.309 7.996 0.313 RESID 141 (A): N 121.133 121.133 120.731 0.402 RESID 141 (A): HA 4.118 4.118 4.067 0.051 RESID 141 (A): C 181.524 181.524 179.674 1.850 RESID 141 (A): CA 54.771 54.771 54.571 0.200 RESID 141 (A): CB 18.207 18.207 18.965 -0.758 RESID 141 (A): H 7.539 7.539 7.511 0.028 RESID 142 (M): N 117.513 117.513 117.467 0.046 RESID 142 (M): HA 3.993 3.993 4.597 -0.604 RESID 142 (M): C 178.862 178.862 178.492 0.370 RESID 142 (M): CA 59.678 59.678 58.338 1.340 RESID 142 (M): CB 33.723 33.723 32.465 1.258 RESID 142 (M): H 8.284 8.284 8.221 0.063 RESID 143 (E): N 116.365 116.365 121.256 -4.891 RESID 143 (E): HA 3.772 3.772 4.035 -0.263 RESID 143 (E): C 179.051 179.051 178.483 0.568 RESID 143 (E): CA 59.345 59.345 59.614 -0.269 RESID 143 (E): CB 30.470 30.470 29.372 1.098 RESID 143 (E): H 7.853 7.853 8.238 -0.385 RESID 144 (R): N 114.753 114.753 116.846 -2.093 RESID 144 (R): HA 3.978 3.978 4.122 -0.144 RESID 144 (R): C 178.222 178.222 177.317 0.905 RESID 144 (R): CA 57.669 57.669 57.607 0.062 RESID 144 (R): CB 29.523 29.523 30.115 -0.592 RESID 144 (R): H 7.082 7.082 7.285 -0.203 RESID 145 (F): N 115.388 115.388 116.790 -1.402 RESID 145 (F): HA 4.851 4.851 4.597 0.254 RESID 145 (F): C 176.868 176.868 175.277 1.591 RESID 145 (F): CA 57.717 57.717 58.302 -0.585 RESID 145 (F): CB 38.998 38.998 39.164 -0.166 RESID 145 (F): H 7.651 7.651 7.407 0.244 RESID 146 (G): N 104.842 104.842 106.798 -1.956 RESID 146 (G): C 172.946 172.946 173.860 -0.914 RESID 146 (G): CA 44.065 44.065 44.248 -0.183 RESID 146 (G): H 7.551 7.551 7.488 0.063 RESID 147 (S): N 110.079 110.079 113.790 -3.711 RESID 147 (S): HA 4.813 4.813 4.880 -0.067 RESID 147 (S): C 176.384 176.384 175.470 0.914 RESID 147 (S): CA 58.165 58.165 56.616 1.549 RESID 147 (S): CB 65.804 65.804 66.305 -0.501 RESID 147 (S): H 8.229 8.229 8.131 0.098 RESID 148 (R): N 120.299 120.299 122.121 -1.822 RESID 148 (R): HA 4.221 4.221 4.152 0.069 RESID 148 (R): C 177.709 177.709 176.468 1.241 RESID 148 (R): CA 59.810 59.810 58.748 1.062 RESID 148 (R): CB 29.896 29.896 29.366 0.530 RESID 148 (R): H 8.850 8.850 8.784 0.066 RESID 149 (N): N 111.689 111.689 114.432 -2.743 RESID 149 (N): HA 4.901 4.901 4.689 0.212 RESID 149 (N): C 177.708 177.708 175.591 2.117 RESID 149 (N): CA 52.305 52.305 52.802 -0.497 RESID 149 (N): CB 38.477 38.477 38.264 0.213 RESID 149 (N): H 7.891 7.891 8.099 -0.208 RESID 150 (G): N 110.138 110.138 107.533 2.605 RESID 150 (G): C 174.368 174.368 173.629 0.739 RESID 150 (G): CA 45.257 45.257 44.936 0.321 RESID 150 (G): H 8.087 8.087 8.018 0.069 RESID 151 (K): N 119.859 119.859 123.497 -3.638 RESID 151 (K): HA 4.466 4.466 4.238 0.228 RESID 151 (K): C 179.533 179.533 175.518 4.015 RESID 151 (K): CA 57.088 57.088 56.799 0.289 RESID 151 (K): CB 32.435 32.435 32.446 -0.011 RESID 151 (K): H 7.534 7.534 7.982 -0.448 RESID 152 (T): N 116.442 116.442 124.082 -7.640 RESID 152 (T): HA 5.579 5.579 4.696 0.883 RESID 152 (T): C 176.969 176.969 174.627 2.342 RESID 152 (T): CA 60.097 60.097 62.258 -2.161 RESID 152 (T): CB 71.324 71.324 69.261 2.063 RESID 152 (T): H 8.837 8.837 8.521 0.316 RESID 153 (S): N 117.113 117.113 122.848 -5.735 RESID 153 (S): HA 4.574 4.574 4.282 0.292 RESID 153 (S): C 175.737 175.737 174.575 1.162 RESID 153 (S): CA 58.222 58.222 61.297 -3.075 RESID 153 (S): CB 63.922 63.922 63.601 0.321 RESID 153 (S): H 9.424 9.424 8.873 0.551 RESID 154 (K): N 119.347 119.347 119.607 -0.260 RESID 154 (K): HA 4.594 4.594 4.405 0.189 RESID 154 (K): C 175.436 175.436 175.503 -0.067 RESID 154 (K): CA 54.578 54.578 54.089 0.489 RESID 154 (K): CB 38.443 38.443 33.282 5.161 RESID 154 (K): H 7.566 7.566 7.817 -0.251 RESID 155 (K): N 121.869 121.869 126.311 -4.442 RESID 155 (K): HA 4.348 4.348 4.381 -0.033 RESID 155 (K): C 176.946 176.946 175.640 1.306 RESID 155 (K): CA 56.325 56.325 55.446 0.880 RESID 155 (K): CB 32.136 32.136 31.246 0.890 RESID 155 (K): H 8.820 8.820 8.437 0.383 RESID 156 (I): N 134.145 134.145 128.567 5.578 RESID 156 (I): HA 5.134 5.134 4.646 0.488 RESID 156 (I): C 177.451 177.451 175.726 1.725 RESID 156 (I): CA 59.538 59.538 61.176 -1.638 RESID 156 (I): CB 37.167 37.167 38.621 -1.454 RESID 156 (I): H 9.609 9.609 7.996 1.613 RESID 157 (T): N 117.447 117.447 118.264 -0.817 RESID 157 (T): HA 5.311 5.311 5.080 0.231 RESID 157 (T): C 174.572 174.572 173.678 0.894 RESID 157 (T): CA 59.679 59.679 59.781 -0.102 RESID 157 (T): CB 72.708 72.708 72.122 0.586 RESID 157 (T): H 9.281 9.281 8.669 0.612 RESID 158 (I): N 121.950 121.950 123.137 -1.187 RESID 158 (I): HA 4.293 4.293 4.414 -0.121 RESID 158 (I): C 175.631 175.631 176.695 -1.064 RESID 158 (I): CA 60.992 60.992 61.389 -0.397 RESID 158 (I): CB 36.826 36.826 36.792 0.034 RESID 158 (I): H 8.624 8.624 8.409 0.215 RESID 159 (A): N 132.727 132.727 131.060 1.667 RESID 159 (A): HA 4.179 4.179 4.058 0.121 RESID 159 (A): C 179.489 179.489 176.797 2.692 RESID 159 (A): CA 54.243 54.243 54.819 -0.576 RESID 159 (A): CB 18.804 18.804 19.366 -0.561 RESID 159 (A): H 8.910 8.910 8.811 0.099 RESID 160 (D): N 111.561 111.561 111.899 -0.338 RESID 160 (D): HA 4.937 4.937 4.955 -0.018 RESID 160 (D): C 173.920 173.920 174.315 -0.395 RESID 160 (D): CA 52.873 52.873 54.008 -1.135 RESID 160 (D): CB 43.620 43.620 44.444 -0.824 RESID 160 (D): H 8.107 8.107 7.715 0.392 RESID 161 (C): N 116.145 116.145 117.074 -0.929 RESID 161 (C): HA 4.626 4.626 5.775 -1.149 RESID 161 (C): C 173.426 173.426 174.129 -0.703 RESID 161 (C): CA 55.518 55.518 56.383 -0.865 RESID 161 (C): CB 31.463 31.463 32.436 -0.973 RESID 161 (C): H 8.640 8.640 8.713 -0.073 RESID 162 (G): N 104.114 104.114 107.957 -3.843 RESID 162 (G): C 171.116 171.116 173.175 -2.059 RESID 162 (G): CA 45.436 45.436 44.929 0.507 RESID 162 (G): H 6.889 6.889 8.361 -1.472 RESID 163 (Q): N 121.022 121.022 120.442 0.580 RESID 163 (Q): HA 5.150 5.150 4.105 1.045 RESID 163 (Q): C 176.548 176.548 175.497 1.051 RESID 163 (Q): CA 54.794 54.794 56.720 -1.926 RESID 163 (Q): CB 30.765 30.765 29.062 1.703 RESID 163 (Q): H 9.062 9.062 8.073 0.989 RESID 164 (L): N 126.034 126.034 129.787 -3.753 RESID 164 (L): HA 4.641 4.641 4.408 0.233 RESID 164 (L): C 177.108 177.108 175.527 1.581 RESID 164 (L): CA 55.036 55.036 54.417 0.619 RESID 164 (L): CB 43.560 43.560 41.011 2.549 RESID 164 (L): H 8.639 8.639 8.207 0.432 N HA C CA CB H RESID 3 (N): 6.894 0.320 ----- -0.900 -1.079 0.845 RESID 4 (P): ----- 0.426 0.271 -0.288 1.102 ----- RESID 5 (T): -6.628 0.558 2.356 -1.096 1.460 0.535 RESID 6 (V): -2.012 0.958 0.953 -2.061 3.268 0.502 RESID 7 (F): -7.997 1.344 0.295 -0.682 1.113 0.634 RESID 8 (F): -5.206 0.371 2.041 -2.433 -0.798 1.505 RESID 9 (D): 1.856 0.466 1.456 1.031 -1.688 0.750 RESID 10 (I): 1.131 0.581 2.307 -0.683 -0.745 0.721 RESID 11 (A): 4.526 0.195 0.389 0.511 0.009 0.871 RESID 12 (V): -3.625 0.504 1.613 -1.095 1.906 0.555 RESID 13 (D): 2.782 0.036 0.424 0.399 0.753 1.032 RESID 14 (G): -2.884 ----- 0.124 0.217 ----- 0.339 RESID 15 (E): 0.233 0.149 ----- -0.306 1.227 0.397 RESID 16 (P): ----- -0.186 0.958 1.515 0.557 ----- RESID 17 (L): -0.776 0.244 0.178 -0.231 1.175 0.833 RESID 18 (G): -2.088 ----- -0.660 -0.247 ----- -0.217 RESID 19 (R): 2.083 0.890 1.306 0.292 0.551 0.063 RESID 20 (V): 5.028 0.129 0.857 -1.796 -0.352 1.208 RESID 21 (S): -0.251 0.404 1.780 -0.423 0.944 0.350 RESID 22 (F): -4.037 0.583 1.508 -0.752 0.606 0.523 RESID 23 (E): 1.334 0.344 0.395 0.368 2.249 0.123 RESID 24 (L): -4.530 0.285 1.472 -2.114 0.924 -0.152 RESID 25 (F): 1.117 0.422 2.049 -2.212 -0.484 -0.117 RESID 26 (A): 4.719 -0.571 -0.770 0.305 0.121 0.761 RESID 27 (D): -2.328 -0.260 0.815 -0.653 -1.404 0.569 RESID 28 (K): -0.317 0.151 0.535 -1.286 1.190 -0.107 RESID 29 (V): -0.036 -0.231 ----- -0.145 1.107 0.328 RESID 30 (P): ----- 0.130 3.429 -0.155 -0.418 ----- RESID 31 (K): 6.300 0.062 3.855 1.617 0.267 2.609 RESID 32 (T): 9.096 0.021 2.556 1.398 -0.158 2.224 RESID 33 (A): 2.262 -0.253 0.352 1.128 0.076 1.463 RESID 34 (E): -2.052 0.615 -0.113 -1.186 -1.486 0.057 RESID 35 (N): -2.857 -0.150 -1.540 0.671 1.478 -0.665 RESID 36 (F): -2.297 0.089 2.168 0.613 0.864 -0.270 RESID 37 (R): 0.582 -0.140 1.091 0.616 -0.281 0.859 RESID 38 (A): -1.857 -0.438 3.715 0.496 -0.284 0.819 RESID 39 (L): 1.797 -0.456 1.792 -0.359 -0.344 0.218 RESID 40 (S): 4.420 0.040 -1.034 1.464 0.008 -0.021 RESID 41 (T): -2.964 0.280 2.899 -1.094 0.457 0.114 RESID 42 (G): -1.772 ----- 2.813 -0.011 ----- -0.169 RESID 43 (E): -1.010 0.074 0.129 0.918 ----- 0.002 RESID 44 (K): 1.860 0.032 1.121 -0.390 -1.671 1.678 RESID 45 (G): -2.365 ----- -0.254 -0.954 ----- 0.286 RESID 46 (F): -4.510 0.124 -2.436 -2.716 -0.786 -0.698 RESID 47 (G): -4.015 ----- -2.609 -0.007 ----- -0.529 RESID 48 (Y): -7.017 0.074 3.481 -1.696 1.507 -1.331 RESID 49 (K): -0.511 -0.816 1.475 5.580 -1.041 0.402 RESID 50 (G): 2.899 ----- 1.227 0.390 ----- 1.134 RESID 51 (S): 0.373 0.082 -2.188 0.416 0.850 0.552 RESID 52 (C): -7.495 0.657 2.643 -0.596 2.739 1.373 RESID 53 (F): -1.261 0.650 0.175 -1.063 0.411 -0.251 RESID 54 (H): 4.394 -0.067 2.334 1.803 -0.292 -0.439 RESID 55 (R): 2.209 -0.043 1.081 -1.226 1.139 -0.640 RESID 56 (I): 0.571 -0.147 0.660 1.127 -0.845 0.703 RESID 57 (I): 3.875 0.014 ----- 0.045 -1.860 -0.487 RESID 58 (P): ----- -0.167 0.687 -0.351 -0.056 ----- RESID 59 (G): 3.030 ----- -0.226 -0.888 ----- 0.416 RESID 60 (F): 1.040 0.212 1.228 -0.717 -2.202 0.681 RESID 61 (M): -5.248 0.292 2.051 -0.124 -1.456 -0.159 RESID 62 (C): -7.204 -0.159 0.968 1.013 0.691 -0.432 RESID 63 (Q): 0.265 0.306 0.873 0.384 -2.284 0.764 RESID 64 (G): 0.748 ----- 2.747 0.931 ----- -0.729 RESID 65 (G): 0.488 ----- 4.259 0.923 ----- 1.432 RESID 66 (D): 3.607 -0.607 -0.028 -1.840 -4.133 1.915 RESID 67 (F): -6.067 0.353 -0.885 -4.398 -0.562 -1.915 RESID 68 (T): -7.060 0.364 1.843 -1.971 -0.451 -0.552 RESID 69 (R): 3.063 0.511 ----- -2.985 3.628 -0.188 RESID 70 (H): -7.959 0.331 0.577 -1.236 -1.040 -0.979 RESID 71 (N): -4.787 0.256 1.127 -1.316 2.332 -0.502 RESID 72 (G): -0.775 ----- 2.463 -0.812 ----- 1.429 RESID 73 (T): -3.512 0.082 3.040 0.348 -0.513 0.342 RESID 74 (G): 1.520 ----- 1.779 -0.559 ----- 0.534 RESID 75 (G): 2.022 ----- -0.940 -1.125 ----- -0.095 RESID 76 (K): -4.802 0.079 -2.992 -0.443 1.669 -1.112 RESID 77 (S): -0.912 0.485 0.655 -0.075 3.922 -0.294 RESID 78 (I): -3.232 -0.186 1.837 1.048 -0.621 -0.048 RESID 79 (Y): 3.043 0.129 0.528 -0.881 0.829 0.214 RESID 80 (G): -1.058 ----- ----- 1.088 ----- -0.130 RESID 81 (E): -0.694 -0.177 1.302 2.074 -0.192 0.220 RESID 82 (K): -1.289 1.095 1.569 -1.404 0.989 0.212 RESID 83 (F): 0.871 -0.138 1.046 -0.034 -0.477 0.428 RESID 84 (E): 1.636 -0.534 2.003 1.954 -2.000 0.812 RESID 85 (D): -2.114 -0.335 0.221 -0.488 -0.056 0.207 RESID 86 (E): 6.212 -0.128 1.369 1.419 1.630 0.643 RESID 87 (N): -5.251 -0.294 -1.223 0.364 0.385 -0.565 RESID 88 (F): -1.983 1.086 3.349 -1.171 -0.392 -0.028 RESID 89 (I): -0.465 -0.205 2.412 0.448 0.679 0.386 RESID 90 (L): -2.396 0.164 1.616 -0.224 0.116 -0.392 RESID 91 (K): -3.104 -0.005 0.893 -0.522 -0.879 -0.458 RESID 92 (H): 2.030 -0.218 4.026 0.716 -2.017 1.739 RESID 93 (T): -3.423 -0.329 2.736 1.631 0.259 -0.196 RESID 94 (G): -0.938 ----- 6.303 ----- ----- 0.152 RESID 95 (P): ----- -0.695 ----- 0.090 -0.771 ----- RESID 96 (G): 1.880 ----- -0.905 -0.135 ----- 0.884 RESID 97 (I): -0.653 0.248 -0.478 -1.510 2.131 -0.955 RESID 98 (L): -2.086 0.204 0.792 -0.056 0.950 -0.120 RESID 99 (S): -1.125 0.705 3.132 -1.189 0.349 0.354 RESID 100 (M): -1.267 0.855 3.679 -2.113 ----- -0.305 RESID 101 (A): 2.664 -0.619 0.712 -0.363 -1.423 -0.003 RESID 102 (N): -2.779 -0.368 1.438 1.635 0.391 -0.117 RESID 103 (A): 1.940 0.319 1.796 -2.134 -0.384 0.294 RESID 104 (G): 1.810 ----- ----- -1.550 ----- 0.499 RESID 105 (P): ----- -0.240 0.059 1.336 -0.008 ----- RESID 106 (N): 0.391 -0.489 1.335 -0.435 -0.733 -0.172 RESID 107 (T): -0.729 0.109 1.110 -1.924 -0.635 2.596 RESID 108 (N): 0.112 -0.570 -0.091 2.531 -0.056 -0.036 RESID 109 (G): -1.318 ----- -1.553 1.041 ----- 0.938 RESID 110 (S): -0.197 -0.283 2.672 0.826 1.561 1.239 RESID 111 (Q): 3.520 0.273 4.052 0.465 3.064 0.260 RESID 112 (F): 4.082 0.688 -0.325 -0.354 0.714 -0.248 RESID 113 (F): 2.543 0.409 2.213 -1.280 0.437 1.380 RESID 114 (I): -0.862 0.012 2.337 0.369 0.773 0.269 RESID 115 (C): -3.972 0.317 1.363 1.977 2.860 0.483 RESID 116 (T): -0.935 0.230 4.548 -1.743 -2.035 0.725 RESID 117 (A): -1.905 -0.243 0.628 0.022 1.039 0.320 RESID 118 (K): 0.250 -0.548 0.937 1.671 2.723 0.127 RESID 119 (T): 3.557 0.147 2.928 -3.492 0.479 -0.716 RESID 120 (E): 0.500 -0.169 0.043 1.229 -0.150 1.268 RESID 121 (W): 0.703 0.194 0.794 2.050 -1.615 -0.546 RESID 122 (L): 1.560 0.067 -3.325 0.177 -1.864 0.401 RESID 123 (D): 1.464 0.535 2.467 0.160 -1.111 0.293 RESID 124 (G): -1.310 ----- -1.132 0.403 ----- 0.889 RESID 125 (K): -6.078 -0.207 0.010 0.771 1.620 0.242 RESID 126 (H): 4.052 0.051 -0.763 -0.190 1.481 -0.920 RESID 127 (V): 3.878 0.204 0.999 0.980 0.468 0.287 RESID 128 (V): 5.812 0.433 0.495 -0.691 -0.366 1.641 RESID 129 (F): -0.401 0.386 -0.384 -0.561 1.151 0.164 RESID 130 (G): 4.395 ----- 0.015 1.475 ----- 0.120 RESID 131 (K): -4.297 0.273 1.003 -0.296 -1.159 0.274 RESID 132 (V): -3.362 -0.132 1.084 0.712 0.641 0.524 RESID 133 (K): 4.543 0.003 -0.497 0.788 0.515 0.971 RESID 134 (E): -1.311 0.069 -0.066 -0.282 -0.509 -0.159 RESID 135 (G): -4.167 ----- 2.750 0.192 ----- -0.251 RESID 136 (M): 2.885 0.410 1.750 -1.475 -2.365 0.492 RESID 137 (N): -2.937 -0.132 0.788 -0.723 -1.672 0.464 RESID 138 (I): 3.926 0.001 0.736 -2.078 -2.338 -0.005 RESID 139 (V): 2.020 0.433 0.734 -1.020 -0.203 -0.634 RESID 140 (E): -1.401 0.061 2.209 0.234 0.875 0.313 RESID 141 (A): 0.402 0.051 1.850 0.200 -0.758 0.028 RESID 142 (M): 0.046 -0.604 0.370 1.340 1.258 0.063 RESID 143 (E): -4.891 -0.263 0.568 -0.269 1.098 -0.385 RESID 144 (R): -2.093 -0.144 0.905 0.062 -0.592 -0.203 RESID 145 (F): -1.402 0.254 1.591 -0.585 -0.166 0.244 RESID 146 (G): -1.956 ----- -0.914 -0.183 ----- 0.063 RESID 147 (S): -3.711 -0.067 0.914 1.549 -0.501 0.098 RESID 148 (R): -1.822 0.069 1.241 1.062 0.530 0.066 RESID 149 (N): -2.743 0.212 2.117 -0.497 0.213 -0.208 RESID 150 (G): 2.605 ----- 0.739 0.321 ----- 0.069 RESID 151 (K): -3.638 0.228 4.015 0.289 -0.011 -0.448 RESID 152 (T): -7.640 0.883 2.342 -2.161 2.063 0.316 RESID 153 (S): -5.735 0.292 1.162 -3.075 0.321 0.551 RESID 154 (K): -0.260 0.189 -0.067 0.489 5.161 -0.251 RESID 155 (K): -4.442 -0.033 1.306 0.880 0.890 0.383 RESID 156 (I): 5.578 0.488 1.725 -1.638 -1.454 1.613 RESID 157 (T): -0.817 0.231 0.894 -0.102 0.586 0.612 RESID 158 (I): -1.187 -0.121 -1.064 -0.397 0.034 0.215 RESID 159 (A): 1.667 0.121 2.692 -0.576 -0.561 0.099 RESID 160 (D): -0.338 -0.018 -0.395 -1.135 -0.824 0.392 RESID 161 (C): -0.929 -1.149 -0.703 -0.865 -0.973 -0.073 RESID 162 (G): -3.843 ----- -2.059 0.507 ----- -1.472 RESID 163 (Q): 0.580 1.045 1.051 -1.926 1.703 0.989 RESID 164 (L): -3.753 0.233 1.581 0.619 2.549 0.432 DATA CS_STAT_INFO N RMS: 3.494 ppm Count: 157 Average Difference: 0.594 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 183 Average Difference: -0.107 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 1.864 ppm Count: 155 Average Difference: -1.073 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 162 Average Difference: 0.177 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 138 Average Difference: -0.207 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 157 Average Difference: -0.270 +/- 0.715 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.515 -11.254 RESID 2 (V): HA 4.126 4.126 4.035 0.091 RESID 2 (V): C 176.404 176.404 174.897 1.507 RESID 2 (V): CA 61.417 61.417 63.019 -1.601 RESID 2 (V): CB 33.763 33.763 32.267 1.496 RESID 2 (V): H 8.447 8.447 8.354 0.093 RESID 3 (N): N 126.056 126.056 119.531 6.525 RESID 3 (N): HA 5.205 5.205 5.079 0.126 RESID 3 (N): CA 50.987 50.987 50.730 0.257 RESID 3 (N): CB 38.031 38.031 38.728 -0.697 RESID 3 (N): H 8.666 8.666 7.850 0.816 RESID 4 (P): HA 4.818 4.818 4.317 0.501 RESID 4 (P): C 176.242 176.242 176.253 -0.011 RESID 4 (P): CA 62.832 62.832 63.094 -0.262 RESID 4 (P): CB 33.162 33.162 32.464 0.698 RESID 5 (T): N 115.265 115.265 119.742 -4.477 RESID 5 (T): HA 5.759 5.759 5.063 0.696 RESID 5 (T): C 176.483 176.483 173.736 2.747 RESID 5 (T): CA 60.867 60.867 62.017 -1.150 RESID 5 (T): CB 71.050 71.050 69.837 1.213 RESID 5 (T): H 8.787 8.787 8.033 0.754 RESID 6 (V): N 120.640 120.640 127.451 -6.811 RESID 6 (V): HA 5.379 5.379 4.237 1.142 RESID 6 (V): C 174.710 174.710 174.304 0.406 RESID 6 (V): CA 58.881 58.881 60.958 -2.077 RESID 6 (V): CB 36.180 36.180 32.554 3.626 RESID 6 (V): H 8.805 8.805 8.609 0.196 RESID 7 (F): N 119.359 119.359 129.166 -9.807 RESID 7 (F): HA 5.948 5.948 4.984 0.964 RESID 7 (F): C 173.634 173.634 173.695 -0.061 RESID 7 (F): CA 55.925 55.925 56.603 -0.678 RESID 7 (F): CB 43.166 43.166 41.320 1.846 RESID 7 (F): H 8.995 8.995 8.629 0.366 RESID 8 (F): N 117.097 117.097 124.767 -7.670 RESID 8 (F): HA 5.367 5.367 5.235 0.132 RESID 8 (F): C 176.000 176.000 174.037 1.963 RESID 8 (F): CA 53.460 53.460 55.270 -1.810 RESID 8 (F): CB 42.791 42.791 43.694 -0.903 RESID 8 (F): H 9.571 9.571 8.613 0.958 RESID 9 (D): N 124.287 124.287 122.046 2.241 RESID 9 (D): HA 5.585 5.585 5.062 0.523 RESID 9 (D): C 176.286 176.286 175.067 1.219 RESID 9 (D): CA 54.831 54.831 53.747 1.084 RESID 9 (D): CB 41.366 41.366 42.800 -1.434 RESID 9 (D): H 9.301 9.301 8.672 0.629 RESID 10 (I): N 124.286 124.286 124.209 0.077 RESID 10 (I): HA 5.213 5.213 4.270 0.943 RESID 10 (I): C 177.031 177.031 174.546 2.485 RESID 10 (I): CA 58.233 58.233 59.435 -1.202 RESID 10 (I): CB 37.769 37.769 36.903 0.866 RESID 10 (I): H 9.059 9.059 8.293 0.766 RESID 11 (A): N 132.503 132.503 131.290 1.213 RESID 11 (A): HA 5.216 5.216 5.097 0.119 RESID 11 (A): C 175.928 175.928 175.389 0.539 RESID 11 (A): CA 50.948 50.948 50.253 0.695 RESID 11 (A): CB 22.804 22.804 21.723 1.081 RESID 11 (A): H 9.642 9.642 8.945 0.697 RESID 12 (V): N 118.551 118.551 124.142 -5.591 RESID 12 (V): HA 4.578 4.578 3.911 0.667 RESID 12 (V): C 177.347 177.347 175.816 1.531 RESID 12 (V): CA 60.457 60.457 61.888 -1.431 RESID 12 (V): CB 33.301 33.301 32.583 0.718 RESID 12 (V): H 8.984 8.984 8.203 0.781 RESID 13 (D): N 131.009 131.009 126.881 4.128 RESID 13 (D): HA 4.359 4.359 4.231 0.128 RESID 13 (D): C 176.795 176.795 176.519 0.276 RESID 13 (D): CA 55.880 55.880 55.430 0.450 RESID 13 (D): CB 39.999 39.999 39.477 0.521 RESID 13 (D): H 9.868 9.868 8.933 0.935 RESID 14 (G): N 101.848 101.848 104.920 -3.072 RESID 14 (G): C 174.700 174.700 174.062 0.638 RESID 14 (G): CA 45.303 45.303 45.432 -0.129 RESID 14 (G): H 8.578 8.578 8.165 0.413 RESID 15 (E): N 123.331 123.331 121.466 1.865 RESID 15 (E): HA 4.891 4.891 4.777 0.114 RESID 15 (E): CA 52.932 52.932 52.897 0.035 RESID 15 (E): CB 30.468 30.468 30.012 0.456 RESID 15 (E): H 8.086 8.086 7.561 0.525 RESID 16 (P): HA 4.240 4.240 4.407 -0.167 RESID 16 (P): C 177.072 177.072 176.148 0.924 RESID 16 (P): CA 64.838 64.838 63.443 1.395 RESID 16 (P): CB 32.368 32.368 31.842 0.526 RESID 17 (L): N 126.051 126.051 127.256 -1.205 RESID 17 (L): HA 4.739 4.739 4.274 0.465 RESID 17 (L): C 176.975 176.975 176.874 0.101 RESID 17 (L): CA 55.511 55.511 55.621 -0.110 RESID 17 (L): CB 44.257 44.257 43.053 1.204 RESID 17 (L): H 9.237 9.237 8.387 0.850 RESID 18 (G): N 102.496 102.496 104.526 -2.030 RESID 18 (G): C 170.997 170.997 171.718 -0.721 RESID 18 (G): CA 44.713 44.713 45.030 -0.317 RESID 18 (G): H 7.303 7.303 7.584 -0.281 RESID 19 (R): N 121.330 121.330 119.353 1.977 RESID 19 (R): HA 5.665 5.665 4.527 1.138 RESID 19 (R): C 176.011 176.011 175.109 0.902 RESID 19 (R): CA 55.106 55.106 55.677 -0.571 RESID 19 (R): CB 33.587 33.587 32.080 1.507 RESID 19 (R): H 8.348 8.348 8.362 -0.014 RESID 20 (V): N 126.859 126.859 125.372 1.487 RESID 20 (V): HA 4.650 4.650 4.400 0.250 RESID 20 (V): C 174.836 174.836 174.266 0.570 RESID 20 (V): CA 59.966 59.966 61.107 -1.141 RESID 20 (V): CB 35.034 35.034 35.477 -0.444 RESID 20 (V): H 9.400 9.400 8.282 1.118 RESID 21 (S): N 120.319 120.319 119.732 0.587 RESID 21 (S): HA 5.565 5.565 5.364 0.201 RESID 21 (S): C 174.694 174.694 173.699 0.995 RESID 21 (S): CA 55.462 55.462 56.650 -1.188 RESID 21 (S): CB 66.546 66.546 65.635 0.911 RESID 21 (S): H 8.791 8.791 8.271 0.520 RESID 22 (F): N 119.239 119.239 122.778 -3.539 RESID 22 (F): HA 5.279 5.279 5.082 0.197 RESID 22 (F): C 176.190 176.190 175.713 0.477 RESID 22 (F): CA 55.882 55.882 56.625 -0.743 RESID 22 (F): CB 42.673 42.673 42.050 0.623 RESID 22 (F): H 9.553 9.553 9.223 0.330 RESID 23 (E): N 123.308 123.308 121.049 2.259 RESID 23 (E): HA 4.797 4.797 5.129 -0.332 RESID 23 (E): C 175.673 175.673 175.440 0.233 RESID 23 (E): CA 55.119 55.119 54.989 0.130 RESID 23 (E): CB 32.058 32.058 32.484 -0.426 RESID 23 (E): H 8.791 8.791 8.677 0.114 RESID 24 (L): N 122.539 122.539 126.500 -3.961 RESID 24 (L): HA 4.749 4.749 4.925 -0.176 RESID 24 (L): C 178.229 178.229 177.118 1.111 RESID 24 (L): CA 51.899 51.899 53.977 -2.078 RESID 24 (L): CB 43.248 43.248 42.882 0.366 RESID 24 (L): H 8.198 8.198 8.742 -0.544 RESID 25 (F): N 124.715 124.715 122.899 1.816 RESID 25 (F): HA 5.171 5.171 4.767 0.404 RESID 25 (F): C 177.485 177.485 175.582 1.903 RESID 25 (F): CA 54.699 54.699 57.171 -2.472 RESID 25 (F): CB 36.100 36.100 36.641 -0.541 RESID 25 (F): H 8.864 8.864 9.377 -0.513 RESID 26 (A): N 128.663 128.663 124.788 3.875 RESID 26 (A): HA 3.838 3.838 4.151 -0.313 RESID 26 (A): C 177.291 177.291 178.219 -0.928 RESID 26 (A): CA 54.316 54.316 54.901 -0.584 RESID 26 (A): CB 19.002 19.002 18.955 0.047 RESID 26 (A): H 8.480 8.480 7.722 0.758 RESID 27 (D): N 114.191 114.191 116.085 -1.894 RESID 27 (D): HA 4.197 4.197 4.461 -0.264 RESID 27 (D): C 177.976 177.976 177.208 0.768 RESID 27 (D): CA 55.410 55.410 56.037 -0.627 RESID 27 (D): CB 38.821 38.821 40.172 -1.351 RESID 27 (D): H 9.145 9.145 8.587 0.558 RESID 28 (K): N 118.107 118.107 119.217 -1.110 RESID 28 (K): HA 4.599 4.599 4.378 0.221 RESID 28 (K): C 177.840 177.840 177.355 0.485 RESID 28 (K): CA 56.262 56.262 57.791 -1.528 RESID 28 (K): CB 36.006 36.006 34.362 1.644 RESID 28 (K): H 7.569 7.569 7.700 -0.131 RESID 29 (V): N 114.551 114.551 113.325 1.226 RESID 29 (V): HA 4.487 4.487 4.844 -0.357 RESID 29 (V): CA 58.309 58.309 59.106 -0.797 RESID 29 (V): CB 32.078 32.078 32.312 -0.234 RESID 29 (V): H 8.364 8.364 8.033 0.331 RESID 30 (P): HA 4.450 4.450 4.391 0.059 RESID 30 (P): C 181.892 181.892 178.288 3.604 RESID 30 (P): CA 66.227 66.227 65.255 0.972 RESID 30 (P): CB 31.547 31.547 31.798 -0.251 RESID 31 (K): N 123.785 123.785 119.050 4.735 RESID 31 (K): HA 4.105 4.105 3.935 0.170 RESID 31 (K): C 182.749 182.749 178.084 4.665 RESID 31 (K): CA 61.057 61.057 59.993 1.063 RESID 31 (K): CB 32.468 32.468 31.788 0.680 RESID 31 (K): H 10.684 10.684 8.583 2.101 RESID 32 (T): N 124.002 124.002 112.830 11.172 RESID 32 (T): HA 4.034 4.034 4.118 -0.084 RESID 32 (T): C 178.673 178.673 176.166 2.507 RESID 32 (T): CA 67.526 67.526 65.924 1.602 RESID 32 (T): CB 68.705 68.705 68.277 0.428 RESID 32 (T): H 10.320 10.320 8.144 2.176 RESID 33 (A): N 125.616 125.616 124.352 1.264 RESID 33 (A): HA 4.092 4.092 4.369 -0.277 RESID 33 (A): C 179.174 179.174 178.921 0.253 RESID 33 (A): CA 55.972 55.972 55.408 0.563 RESID 33 (A): CB 18.414 18.414 18.193 0.221 RESID 33 (A): H 9.311 9.311 7.949 1.362 RESID 34 (E): N 117.376 117.376 119.029 -1.653 RESID 34 (E): HA 4.556 4.556 3.918 0.638 RESID 34 (E): C 178.418 178.418 178.506 -0.088 RESID 34 (E): CA 58.238 58.238 59.424 -1.186 RESID 34 (E): CB 28.181 28.181 29.613 -1.432 RESID 34 (E): H 8.069 8.069 8.138 -0.069 RESID 35 (N): N 115.722 115.722 118.945 -3.223 RESID 35 (N): HA 4.108 4.108 4.385 -0.277 RESID 35 (N): C 175.568 175.568 177.133 -1.565 RESID 35 (N): CA 56.768 56.768 56.143 0.625 RESID 35 (N): CB 39.644 39.644 38.175 1.469 RESID 35 (N): H 7.193 7.193 7.845 -0.652 RESID 36 (F): N 117.929 117.929 120.497 -2.568 RESID 36 (F): HA 4.158 4.158 4.106 0.052 RESID 36 (F): C 179.707 179.707 177.461 2.246 RESID 36 (F): CA 61.589 61.589 61.369 0.220 RESID 36 (F): CB 39.948 39.948 39.147 0.801 RESID 36 (F): H 7.065 7.065 7.439 -0.374 RESID 37 (R): N 121.048 121.048 120.242 0.806 RESID 37 (R): HA 3.685 3.685 3.817 -0.132 RESID 37 (R): C 179.000 179.000 177.936 1.064 RESID 37 (R): CA 60.515 60.515 59.827 0.688 RESID 37 (R): CB 29.880 29.880 30.176 -0.296 RESID 37 (R): H 8.975 8.975 8.239 0.736 RESID 38 (A): N 119.232 119.232 121.240 -2.008 RESID 38 (A): HA 4.126 4.126 4.349 -0.223 RESID 38 (A): C 183.365 183.365 179.473 3.892 RESID 38 (A): CA 54.477 54.477 54.274 0.203 RESID 38 (A): CB 18.405 18.405 18.608 -0.203 RESID 38 (A): H 8.741 8.741 7.965 0.776 RESID 39 (L): N 120.723 120.723 118.217 2.506 RESID 39 (L): HA 3.800 3.800 3.996 -0.196 RESID 39 (L): C 180.481 180.481 178.996 1.485 RESID 39 (L): CA 57.268 57.268 57.854 -0.586 RESID 39 (L): CB 41.218 41.218 41.850 -0.632 RESID 39 (L): H 8.212 8.212 8.320 -0.108 RESID 40 (S): N 119.210 119.210 114.207 5.003 RESID 40 (S): HA 4.341 4.341 4.293 0.048 RESID 40 (S): C 175.380 175.380 176.973 -1.593 RESID 40 (S): CA 62.924 62.924 61.219 1.705 RESID 40 (S): CB 62.992 62.992 63.259 -0.267 RESID 40 (S): H 7.938 7.938 7.959 -0.021 RESID 41 (T): N 108.556 108.556 111.350 -2.794 RESID 41 (T): HA 4.508 4.508 4.204 0.304 RESID 41 (T): C 179.088 179.088 175.869 3.219 RESID 41 (T): CA 62.492 62.492 63.806 -1.314 RESID 41 (T): CB 69.663 69.663 69.516 0.147 RESID 41 (T): H 8.017 8.017 8.126 -0.109 RESID 42 (G): N 108.433 108.433 110.541 -2.108 RESID 42 (G): C 178.676 178.676 175.947 2.729 RESID 42 (G): CA 45.840 45.840 45.548 0.292 RESID 42 (G): H 7.621 7.621 7.630 -0.009 RESID 43 (E): N 118.777 118.777 120.526 -1.749 RESID 43 (E): HA 4.171 4.171 4.115 0.056 RESID 43 (E): C 177.458 177.458 177.393 0.065 RESID 43 (E): CA 58.580 58.580 58.058 0.522 RESID 43 (E): H 8.049 8.049 8.120 -0.071 RESID 44 (K): N 118.526 118.526 116.365 2.161 RESID 44 (K): HA 4.342 4.342 4.352 -0.010 RESID 44 (K): C 177.590 177.590 175.914 1.676 RESID 44 (K): CA 54.405 54.405 54.386 0.019 RESID 44 (K): CB 30.488 30.488 32.212 -1.724 RESID 44 (K): H 9.123 9.123 7.321 1.802 RESID 45 (G): N 105.553 105.553 108.095 -2.542 RESID 45 (G): C 173.518 173.518 173.903 -0.385 RESID 45 (G): CA 44.612 44.612 45.522 -0.909 RESID 45 (G): H 7.970 7.970 7.460 0.510 RESID 46 (F): N 113.753 113.753 117.850 -4.097 RESID 46 (F): HA 4.678 4.678 4.430 0.248 RESID 46 (F): C 173.684 173.684 175.704 -2.020 RESID 46 (F): CA 54.077 54.077 57.007 -2.930 RESID 46 (F): CB 39.658 39.658 39.894 -0.236 RESID 46 (F): H 6.469 6.469 7.518 -1.049 RESID 47 (G): N 104.722 104.722 108.200 -3.478 RESID 47 (G): C 172.446 172.446 174.985 -2.539 RESID 47 (G): CA 45.601 45.601 45.711 -0.110 RESID 47 (G): H 7.756 7.756 7.989 -0.233 RESID 48 (Y): N 113.796 113.796 119.350 -5.554 RESID 48 (Y): HA 4.270 4.270 4.205 0.065 RESID 48 (Y): C 178.924 178.924 175.848 3.076 RESID 48 (Y): CA 57.365 57.365 58.042 -0.677 RESID 48 (Y): CB 38.832 38.832 36.870 1.962 RESID 48 (Y): H 6.948 6.948 8.036 -1.088 RESID 49 (K): N 124.858 124.858 126.502 -1.644 RESID 49 (K): HA 3.655 3.655 4.405 -0.750 RESID 49 (K): C 178.388 178.388 176.828 1.560 RESID 49 (K): CA 61.018 61.018 55.861 5.157 RESID 49 (K): CB 31.484 31.484 31.872 -0.388 RESID 49 (K): H 8.493 8.493 8.469 0.024 RESID 50 (G): N 117.833 117.833 114.398 3.435 RESID 50 (G): C 175.259 175.259 174.382 0.877 RESID 50 (G): CA 45.495 45.495 44.599 0.896 RESID 50 (G): H 9.509 9.509 8.539 0.970 RESID 51 (S): N 116.413 116.413 117.354 -0.941 RESID 51 (S): HA 4.516 4.516 4.373 0.143 RESID 51 (S): C 172.808 172.808 174.966 -2.158 RESID 51 (S): CA 59.043 59.043 59.673 -0.630 RESID 51 (S): CB 63.781 63.781 63.187 0.594 RESID 51 (S): H 8.436 8.436 8.133 0.303 RESID 52 (C): N 115.156 115.156 122.107 -6.951 RESID 52 (C): HA 5.932 5.932 4.933 0.999 RESID 52 (C): C 177.437 177.437 174.244 3.193 RESID 52 (C): CA 55.998 55.998 56.706 -0.708 RESID 52 (C): CB 31.953 31.953 29.459 2.494 RESID 52 (C): H 9.875 9.875 8.578 1.297 RESID 53 (F): N 123.068 123.068 123.787 -0.719 RESID 53 (F): HA 4.899 4.899 4.439 0.460 RESID 53 (F): C 175.886 175.886 175.751 0.135 RESID 53 (F): CA 58.389 58.389 58.537 -0.148 RESID 53 (F): CB 39.535 39.535 37.480 2.055 RESID 53 (F): H 8.732 8.732 8.794 -0.062 RESID 54 (H): N 120.227 120.227 118.154 2.073 RESID 54 (H): HA 4.763 4.763 4.872 -0.109 RESID 54 (H): C 176.409 176.409 174.409 2.000 RESID 54 (H): CA 57.323 57.323 55.379 1.944 RESID 54 (H): CB 31.542 31.542 31.634 -0.093 RESID 54 (H): H 7.696 7.696 7.632 0.064 RESID 55 (R): N 123.202 123.202 121.285 1.917 RESID 55 (R): HA 5.118 5.118 5.449 -0.331 RESID 55 (R): C 174.511 174.511 173.697 0.814 RESID 55 (R): CA 54.913 54.913 54.940 -0.027 RESID 55 (R): CB 33.805 33.805 32.044 1.761 RESID 55 (R): H 7.089 7.089 7.296 -0.207 RESID 56 (I): N 126.621 126.621 126.806 -0.185 RESID 56 (I): HA 4.659 4.659 4.770 -0.111 RESID 56 (I): C 174.633 174.633 174.062 0.571 RESID 56 (I): CA 61.585 61.585 60.481 1.104 RESID 56 (I): CB 41.452 41.452 41.694 -0.242 RESID 56 (I): H 9.201 9.201 8.700 0.501 RESID 57 (I): N 127.965 127.965 126.597 1.368 RESID 57 (I): HA 5.248 5.248 5.159 0.089 RESID 57 (I): CA 57.685 57.685 57.603 0.082 RESID 57 (I): CB 40.236 40.236 40.461 -0.225 RESID 57 (I): H 8.753 8.753 8.777 -0.024 RESID 58 (P): HA 4.382 4.382 4.363 0.019 RESID 58 (P): C 178.669 178.669 177.558 1.111 RESID 58 (P): CA 63.086 63.086 63.533 -0.447 RESID 58 (P): CB 31.996 31.996 31.479 0.517 RESID 59 (G): N 114.176 114.176 113.075 1.101 RESID 59 (G): C 173.281 173.281 173.602 -0.321 RESID 59 (G): CA 45.259 45.259 45.749 -0.490 RESID 59 (G): H 9.752 9.752 8.846 0.906 RESID 60 (F): N 119.241 119.241 118.766 0.475 RESID 60 (F): HA 5.153 5.153 5.041 0.112 RESID 60 (F): C 174.401 174.401 173.240 1.161 RESID 60 (F): CA 56.867 56.867 57.918 -1.051 RESID 60 (F): CB 39.954 39.954 41.478 -1.524 RESID 60 (F): H 8.196 8.196 7.680 0.516 RESID 61 (M): N 111.262 111.262 113.325 -2.063 RESID 61 (M): HA 5.369 5.369 5.115 0.254 RESID 61 (M): C 175.163 175.163 173.277 1.886 RESID 61 (M): CA 55.062 55.062 55.006 0.056 RESID 61 (M): CB 35.010 35.010 36.456 -1.446 RESID 61 (M): H 8.128 8.128 8.184 -0.056 RESID 62 (C): N 114.848 114.848 117.915 -3.067 RESID 62 (C): HA 4.941 4.941 4.999 -0.058 RESID 62 (C): C 174.075 174.075 174.021 0.054 RESID 62 (C): CA 57.485 57.485 57.090 0.395 RESID 62 (C): CB 30.392 30.392 29.182 1.210 RESID 62 (C): H 8.501 8.501 8.804 -0.303 RESID 63 (Q): N 126.854 126.854 126.924 -0.070 RESID 63 (Q): HA 5.410 5.410 4.807 0.603 RESID 63 (Q): C 175.024 175.024 174.780 0.244 RESID 63 (Q): CA 54.691 54.691 54.305 0.386 RESID 63 (Q): CB 30.529 30.529 31.385 -0.856 RESID 63 (Q): H 9.671 9.671 8.907 0.764 RESID 64 (G): N 110.745 110.745 112.279 -1.534 RESID 64 (G): C 174.113 174.113 172.073 2.040 RESID 64 (G): CA 44.788 44.788 42.622 2.166 RESID 64 (G): H 7.401 7.401 8.025 -0.624 RESID 65 (G): N 105.815 105.815 105.215 0.600 RESID 65 (G): C 176.175 176.175 172.031 4.144 RESID 65 (G): CA 46.659 46.659 45.236 1.423 RESID 65 (G): H 9.265 9.265 7.316 1.949 RESID 66 (D): N 123.911 123.911 121.941 1.970 RESID 66 (D): HA 4.337 4.337 4.798 -0.461 RESID 66 (D): C 177.105 177.105 176.877 0.228 RESID 66 (D): CA 51.592 51.592 52.650 -1.058 RESID 66 (D): CB 38.926 38.926 43.200 -4.274 RESID 66 (D): H 9.950 9.950 7.876 2.074 RESID 67 (F): N 116.285 116.285 120.794 -4.509 RESID 67 (F): HA 4.655 4.655 4.505 0.150 RESID 67 (F): C 175.240 175.240 175.547 -0.307 RESID 67 (F): CA 55.683 55.683 60.253 -4.570 RESID 67 (F): CB 39.480 39.480 40.031 -0.551 RESID 67 (F): H 6.660 6.660 8.729 -2.069 RESID 68 (T): N 109.280 109.280 117.218 -7.938 RESID 68 (T): HA 4.692 4.692 4.158 0.534 RESID 68 (T): C 176.514 176.514 174.055 2.459 RESID 68 (T): CA 61.962 61.962 63.913 -1.951 RESID 68 (T): CB 68.922 68.922 68.824 0.098 RESID 68 (T): H 7.400 7.400 8.033 -0.633 RESID 69 (R): N 122.125 122.125 125.537 -3.412 RESID 69 (R): HA 4.421 4.421 3.847 0.574 RESID 69 (R): CA 55.265 55.265 56.801 -1.536 RESID 69 (R): CB 31.727 31.727 29.275 2.452 RESID 69 (R): H 8.719 8.719 8.682 0.037 RESID 70 (H): N 111.574 111.574 121.183 -9.609 RESID 70 (H): HA 4.451 4.451 4.355 0.096 RESID 70 (H): C 175.306 175.306 175.154 0.152 RESID 70 (H): CA 57.193 57.193 57.521 -0.328 RESID 70 (H): CB 28.587 28.587 30.066 -1.479 RESID 70 (H): H 6.865 6.865 8.523 -1.658 RESID 71 (N): N 112.710 112.710 119.009 -6.299 RESID 71 (N): HA 4.673 4.673 4.484 0.189 RESID 71 (N): C 176.752 176.752 175.986 0.766 RESID 71 (N): CA 52.366 52.366 54.375 -2.009 RESID 71 (N): CB 39.036 39.036 37.193 1.843 RESID 71 (N): H 7.594 7.594 8.216 -0.622 RESID 72 (G): N 110.452 110.452 113.066 -2.614 RESID 72 (G): C 176.669 176.669 174.307 2.362 RESID 72 (G): CA 44.887 44.887 45.962 -1.075 RESID 72 (G): H 9.642 9.642 8.357 1.285 RESID 73 (T): N 112.024 112.024 115.013 -2.989 RESID 73 (T): HA 4.541 4.541 4.350 0.191 RESID 73 (T): C 176.905 176.905 173.783 3.122 RESID 73 (T): CA 62.235 62.235 62.616 -0.381 RESID 73 (T): CB 70.677 70.677 71.284 -0.607 RESID 73 (T): H 7.967 7.967 7.326 0.641 RESID 74 (G): N 113.872 113.872 111.596 2.276 RESID 74 (G): C 176.149 176.149 174.207 1.942 RESID 74 (G): CA 45.126 45.126 45.826 -0.700 RESID 74 (G): H 8.711 8.711 8.255 0.456 RESID 75 (G): N 109.032 109.032 106.535 2.497 RESID 75 (G): C 173.012 173.012 173.672 -0.660 RESID 75 (G): CA 43.371 43.371 44.414 -1.043 RESID 75 (G): H 8.117 8.117 7.677 0.440 RESID 76 (K): N 115.705 115.705 119.915 -4.210 RESID 76 (K): HA 4.623 4.623 4.582 0.041 RESID 76 (K): C 173.512 173.512 176.299 -2.787 RESID 76 (K): CA 55.975 55.975 55.989 -0.014 RESID 76 (K): CB 34.648 34.648 33.166 1.482 RESID 76 (K): H 7.034 7.034 7.834 -0.800 RESID 77 (S): N 114.354 114.354 115.301 -0.947 RESID 77 (S): HA 5.240 5.240 4.847 0.393 RESID 77 (S): C 176.746 176.746 175.898 0.848 RESID 77 (S): CA 57.077 57.077 56.667 0.410 RESID 77 (S): CB 69.863 69.863 66.562 3.301 RESID 77 (S): H 7.793 7.793 8.232 -0.439 RESID 78 (I): N 111.394 111.394 115.570 -4.176 RESID 78 (I): HA 4.208 4.208 4.374 -0.166 RESID 78 (I): C 176.973 176.973 175.453 1.520 RESID 78 (I): CA 63.675 63.675 63.306 0.369 RESID 78 (I): CB 37.434 37.434 38.156 -0.722 RESID 78 (I): H 8.584 8.584 8.561 0.023 RESID 79 (Y): N 120.757 120.757 120.735 0.022 RESID 79 (Y): HA 4.718 4.718 4.562 0.156 RESID 79 (Y): C 176.316 176.316 176.392 -0.076 RESID 79 (Y): CA 56.216 56.216 58.149 -1.933 RESID 79 (Y): CB 38.891 38.891 37.228 1.663 RESID 79 (Y): H 8.058 8.058 7.666 0.392 RESID 80 (G): N 106.521 106.521 109.018 -2.497 RESID 80 (G): CA 46.021 46.021 46.572 -0.550 RESID 80 (G): H 7.152 7.152 7.708 -0.556 RESID 81 (E): N 122.638 122.638 125.976 -3.338 RESID 81 (E): HA 4.008 4.008 4.227 -0.219 RESID 81 (E): C 176.729 176.729 176.704 0.025 RESID 81 (E): CA 60.602 60.602 58.155 2.447 RESID 81 (E): CB 29.927 29.927 30.391 -0.464 RESID 81 (E): H 8.884 8.884 8.522 0.362 RESID 82 (K): N 112.369 112.369 114.562 -2.193 RESID 82 (K): HA 5.577 5.577 4.655 0.922 RESID 82 (K): C 176.495 176.495 174.815 1.680 RESID 82 (K): CA 53.906 53.906 55.539 -1.633 RESID 82 (K): CB 36.614 36.614 35.105 1.509 RESID 82 (K): H 7.845 7.845 7.496 0.349 RESID 83 (F): N 116.638 116.638 113.804 2.834 RESID 83 (F): HA 5.000 5.000 4.945 0.055 RESID 83 (F): C 174.501 174.501 173.041 1.460 RESID 83 (F): CA 56.032 56.032 56.237 -0.205 RESID 83 (F): CB 41.258 41.258 41.769 -0.511 RESID 83 (F): H 9.184 9.184 8.820 0.364 RESID 84 (E): N 119.642 119.642 119.024 0.618 RESID 84 (E): HA 3.862 3.862 4.438 -0.576 RESID 84 (E): C 177.248 177.248 175.063 2.185 RESID 84 (E): CA 56.452 56.452 54.063 2.389 RESID 84 (E): CB 29.329 29.329 31.641 -2.312 RESID 84 (E): H 9.294 9.294 8.345 0.949 RESID 85 (D): N 118.870 118.870 121.036 -2.166 RESID 85 (D): HA 4.285 4.285 4.634 -0.349 RESID 85 (D): C 177.100 177.100 176.792 0.308 RESID 85 (D): CA 54.486 54.486 55.312 -0.826 RESID 85 (D): CB 40.954 40.954 40.726 0.228 RESID 85 (D): H 8.609 8.609 8.444 0.165 RESID 86 (E): N 131.636 131.636 125.390 6.246 RESID 86 (E): HA 3.851 3.851 4.139 -0.288 RESID 86 (E): C 177.266 177.266 175.696 1.570 RESID 86 (E): CA 60.354 60.354 58.645 1.709 RESID 86 (E): CB 31.877 31.877 30.451 1.426 RESID 86 (E): H 9.474 9.474 8.701 0.773 RESID 87 (N): N 106.916 106.916 113.509 -6.593 RESID 87 (N): HA 4.187 4.187 4.648 -0.461 RESID 87 (N): C 171.751 171.751 173.585 -1.834 RESID 87 (N): CA 52.828 52.828 51.982 0.846 RESID 87 (N): CB 39.490 39.490 38.910 0.580 RESID 87 (N): H 7.084 7.084 7.662 -0.578 RESID 88 (F): N 113.116 113.116 121.619 -8.503 RESID 88 (F): HA 5.964 5.964 4.742 1.222 RESID 88 (F): C 178.688 178.688 175.392 3.296 RESID 88 (F): CA 55.847 55.847 57.792 -1.945 RESID 88 (F): CB 38.876 38.876 37.111 1.764 RESID 88 (F): H 8.356 8.356 8.800 -0.444 RESID 89 (I): N 119.794 119.794 120.969 -1.175 RESID 89 (I): HA 3.726 3.726 4.069 -0.343 RESID 89 (I): C 178.596 178.596 175.700 2.896 RESID 89 (I): CA 64.996 64.996 63.014 1.982 RESID 89 (I): CB 39.000 39.000 38.856 0.144 RESID 89 (I): H 8.314 8.314 7.682 0.632 RESID 90 (L): N 117.361 117.361 119.384 -2.023 RESID 90 (L): HA 4.516 4.516 4.264 0.252 RESID 90 (L): C 177.345 177.345 175.999 1.346 RESID 90 (L): CA 54.196 54.196 54.616 -0.420 RESID 90 (L): CB 42.100 42.100 41.808 0.292 RESID 90 (L): H 7.777 7.777 8.190 -0.413 RESID 91 (K): N 119.096 119.096 121.794 -2.698 RESID 91 (K): HA 4.635 4.635 4.602 0.033 RESID 91 (K): C 177.296 177.296 176.375 0.921 RESID 91 (K): CA 54.689 54.689 55.124 -0.435 RESID 91 (K): CB 34.841 34.841 35.884 -1.043 RESID 91 (K): H 8.086 8.086 8.292 -0.206 RESID 92 (H): N 122.578 122.578 120.647 1.931 RESID 92 (H): HA 4.408 4.408 4.737 -0.329 RESID 92 (H): C 178.794 178.794 175.511 3.283 RESID 92 (H): CA 56.886 56.886 55.623 1.264 RESID 92 (H): CB 26.041 26.041 28.124 -2.083 RESID 92 (H): H 10.736 10.736 9.026 1.710 RESID 93 (T): N 110.479 110.479 111.821 -1.342 RESID 93 (T): HA 4.056 4.056 4.073 -0.017 RESID 93 (T): C 176.456 176.456 174.344 2.112 RESID 93 (T): CA 63.324 63.324 64.724 -1.400 RESID 93 (T): CB 69.416 69.416 69.283 0.133 RESID 93 (T): H 7.315 7.315 7.620 -0.305 RESID 94 (G): N 107.272 107.272 108.123 -0.851 RESID 94 (G): C 178.117 178.117 172.319 5.798 RESID 94 (G): H 7.530 7.530 7.701 -0.171 RESID 95 (P): HA 3.856 3.856 4.547 -0.691 RESID 95 (P): CA 62.687 62.687 62.346 0.341 RESID 95 (P): CB 32.137 32.137 32.879 -0.742 RESID 96 (G): N 110.210 110.210 110.141 0.069 RESID 96 (G): C 174.025 174.025 175.066 -1.041 RESID 96 (G): CA 45.068 45.068 45.213 -0.145 RESID 96 (G): H 9.305 9.305 8.783 0.522 RESID 97 (I): N 121.517 121.517 122.926 -1.409 RESID 97 (I): HA 4.173 4.173 3.938 0.235 RESID 97 (I): C 174.196 174.196 174.467 -0.271 RESID 97 (I): CA 59.398 59.398 60.878 -1.480 RESID 97 (I): CB 37.922 37.922 35.806 2.116 RESID 97 (I): H 6.826 6.826 7.554 -0.728 RESID 98 (L): N 128.948 128.948 130.829 -1.881 RESID 98 (L): HA 5.010 5.010 4.880 0.130 RESID 98 (L): C 175.316 175.316 174.516 0.800 RESID 98 (L): CA 53.350 53.350 53.247 0.103 RESID 98 (L): CB 43.813 43.813 43.398 0.415 RESID 98 (L): H 7.907 7.907 8.075 -0.168 RESID 99 (S): N 118.834 118.834 120.235 -1.401 RESID 99 (S): HA 5.346 5.346 4.998 0.348 RESID 99 (S): C 175.732 175.732 172.612 3.120 RESID 99 (S): CA 55.011 55.011 55.849 -0.838 RESID 99 (S): CB 65.370 65.370 65.685 -0.315 RESID 99 (S): H 8.307 8.307 8.360 -0.053 RESID 100 (M): N 123.079 123.079 121.785 1.294 RESID 100 (M): HA 5.338 5.338 4.847 0.491 RESID 100 (M): C 178.920 178.920 174.995 3.925 RESID 100 (M): CA 53.853 53.853 54.990 -1.137 RESID 100 (M): H 8.563 8.563 8.792 -0.229 RESID 101 (A): N 126.225 126.225 123.219 3.006 RESID 101 (A): HA 4.362 4.362 4.631 -0.269 RESID 101 (A): C 176.471 176.471 176.134 0.337 RESID 101 (A): CA 51.743 51.743 51.456 0.287 RESID 101 (A): CB 19.619 19.619 20.812 -1.193 RESID 101 (A): H 8.114 8.114 8.223 -0.109 RESID 102 (N): N 113.398 113.398 115.425 -2.027 RESID 102 (N): HA 4.647 4.647 4.645 0.002 RESID 102 (N): C 174.740 174.740 173.994 0.746 RESID 102 (N): CA 54.102 54.102 52.549 1.553 RESID 102 (N): CB 40.597 40.597 39.425 1.173 RESID 102 (N): H 8.062 8.062 7.791 0.271 RESID 103 (A): N 123.487 123.487 122.144 1.343 RESID 103 (A): HA 4.868 4.868 4.396 0.472 RESID 103 (A): C 177.823 177.823 176.491 1.332 RESID 103 (A): CA 50.380 50.380 52.446 -2.066 RESID 103 (A): CB 19.295 19.295 19.769 -0.474 RESID 103 (A): H 8.822 8.822 8.681 0.141 RESID 104 (G): N 109.271 109.271 106.533 2.738 RESID 104 (G): CA 43.559 43.559 44.791 -1.232 RESID 104 (G): H 8.181 8.181 7.655 0.526 RESID 105 (P): HA 4.385 4.385 4.587 -0.202 RESID 105 (P): C 177.209 177.209 177.116 0.093 RESID 105 (P): CA 63.976 63.976 63.475 0.501 RESID 105 (P): CB 32.136 32.136 31.987 0.149 RESID 106 (N): N 119.146 119.146 117.888 1.258 RESID 106 (N): HA 4.052 4.052 4.616 -0.564 RESID 106 (N): C 175.857 175.857 174.866 0.991 RESID 106 (N): CA 54.279 54.279 54.737 -0.458 RESID 106 (N): CB 37.248 37.248 38.332 -1.084 RESID 106 (N): H 8.912 8.912 8.981 -0.069 RESID 107 (T): N 110.101 110.101 112.036 -1.935 RESID 107 (T): HA 4.493 4.493 4.280 0.213 RESID 107 (T): C 174.713 174.713 173.678 1.035 RESID 107 (T): CA 60.294 60.294 62.703 -2.409 RESID 107 (T): CB 69.030 69.030 69.380 -0.350 RESID 107 (T): H 10.191 10.191 7.704 2.487 RESID 108 (N): N 120.592 120.592 119.069 1.523 RESID 108 (N): HA 4.210 4.210 4.520 -0.310 RESID 108 (N): C 175.078 175.078 175.323 -0.245 RESID 108 (N): CA 55.287 55.287 52.854 2.433 RESID 108 (N): CB 39.036 39.036 39.371 -0.335 RESID 108 (N): H 7.410 7.410 7.380 0.030 RESID 109 (G): N 110.835 110.835 108.624 2.211 RESID 109 (G): C 172.087 172.087 173.863 -1.776 RESID 109 (G): CA 45.940 45.940 45.067 0.873 RESID 109 (G): H 9.192 9.192 7.973 1.219 RESID 110 (S): N 117.149 117.149 118.420 -1.271 RESID 110 (S): HA 4.751 4.751 4.926 -0.175 RESID 110 (S): C 177.075 177.075 174.426 2.649 RESID 110 (S): CA 57.526 57.526 56.911 0.615 RESID 110 (S): CB 66.180 66.180 63.618 2.562 RESID 110 (S): H 8.793 8.793 7.463 1.330 RESID 111 (Q): N 124.594 124.594 120.817 3.777 RESID 111 (Q): HA 4.225 4.225 3.953 0.272 RESID 111 (Q): C 179.174 179.174 174.995 4.179 RESID 111 (Q): CA 58.144 58.144 57.436 0.708 RESID 111 (Q): CB 31.558 31.558 28.394 3.164 RESID 111 (Q): H 8.438 8.438 8.099 0.339 RESID 112 (F): N 118.008 118.008 114.324 3.684 RESID 112 (F): HA 5.806 5.806 5.351 0.455 RESID 112 (F): C 172.840 172.840 173.393 -0.553 RESID 112 (F): CA 55.584 55.584 55.702 -0.118 RESID 112 (F): CB 43.323 43.323 42.031 1.292 RESID 112 (F): H 8.120 8.120 8.010 0.110 RESID 113 (F): N 116.406 116.406 117.756 -1.350 RESID 113 (F): HA 5.739 5.739 5.180 0.559 RESID 113 (F): C 175.349 175.349 173.734 1.615 RESID 113 (F): CA 54.684 54.684 54.916 -0.232 RESID 113 (F): CB 42.825 42.825 41.791 1.034 RESID 113 (F): H 9.832 9.832 8.843 0.989 RESID 114 (I): N 118.683 118.683 121.764 -3.081 RESID 114 (I): HA 4.842 4.842 4.865 -0.023 RESID 114 (I): C 178.414 178.414 176.211 2.203 RESID 114 (I): CA 60.265 60.265 59.753 0.512 RESID 114 (I): CB 40.466 40.466 39.277 1.189 RESID 114 (I): H 9.156 9.156 8.746 0.410 RESID 115 (C): N 125.524 125.524 128.683 -3.159 RESID 115 (C): HA 4.808 4.808 4.598 0.210 RESID 115 (C): C 177.658 177.658 176.326 1.332 RESID 115 (C): CA 60.803 60.803 58.771 2.032 RESID 115 (C): CB 28.723 28.723 25.231 3.492 RESID 115 (C): H 9.616 9.616 8.981 0.635 RESID 116 (T): N 115.801 115.801 118.687 -2.886 RESID 116 (T): HA 4.380 4.380 4.223 0.157 RESID 116 (T): C 178.496 178.496 174.798 3.698 RESID 116 (T): CA 60.844 60.844 63.826 -2.982 RESID 116 (T): CB 66.730 66.730 69.076 -2.346 RESID 116 (T): H 8.990 8.990 8.383 0.607 RESID 117 (A): N 122.356 122.356 125.179 -2.823 RESID 117 (A): HA 4.420 4.420 4.676 -0.256 RESID 117 (A): C 176.114 176.114 176.256 -0.142 RESID 117 (A): CA 50.668 50.668 50.617 0.051 RESID 117 (A): CB 22.795 22.795 21.099 1.696 RESID 117 (A): H 7.641 7.641 7.634 0.007 RESID 118 (K): N 119.855 119.855 119.400 0.455 RESID 118 (K): HA 3.840 3.840 4.282 -0.442 RESID 118 (K): C 177.211 177.211 176.805 0.406 RESID 118 (K): CA 57.913 57.913 56.534 1.379 RESID 118 (K): CB 32.708 32.708 31.024 1.684 RESID 118 (K): H 8.693 8.693 8.182 0.511 RESID 119 (T): N 119.004 119.004 116.676 2.328 RESID 119 (T): HA 3.730 3.730 3.336 0.394 RESID 119 (T): C 177.928 177.928 174.359 3.569 RESID 119 (T): CA 57.301 57.301 59.184 -1.883 RESID 119 (T): CB 68.717 68.717 68.188 0.529 RESID 119 (T): H 7.373 7.373 8.150 -0.777 RESID 120 (E): N 124.713 124.713 124.360 0.353 RESID 120 (E): HA 4.162 4.162 4.074 0.088 RESID 120 (E): C 178.190 178.190 177.546 0.644 RESID 120 (E): CA 59.334 59.334 58.544 0.790 RESID 120 (E): CB 29.322 29.322 29.290 0.032 RESID 120 (E): H 9.139 9.139 7.762 1.377 RESID 121 (W): N 117.782 117.782 117.412 0.370 RESID 121 (W): HA 4.716 4.716 4.558 0.158 RESID 121 (W): C 177.244 177.244 176.187 1.057 RESID 121 (W): CA 59.748 59.748 56.807 2.941 RESID 121 (W): CB 26.947 26.947 28.739 -1.792 RESID 121 (W): H 7.297 7.297 7.587 -0.290 RESID 122 (L): N 119.806 119.806 119.225 0.581 RESID 122 (L): HA 4.315 4.315 4.314 0.001 RESID 122 (L): C 173.304 173.304 176.431 -3.127 RESID 122 (L): CA 54.543 54.543 53.559 0.983 RESID 122 (L): CB 39.075 39.075 40.500 -1.425 RESID 122 (L): H 7.037 7.037 6.816 0.221 RESID 123 (D): N 122.205 122.205 121.657 0.548 RESID 123 (D): HA 5.222 5.222 4.582 0.640 RESID 123 (D): C 179.276 179.276 176.962 2.314 RESID 123 (D): CA 55.889 55.889 55.994 -0.105 RESID 123 (D): CB 39.517 39.517 41.609 -2.092 RESID 123 (D): H 7.643 7.643 7.491 0.152 RESID 124 (G): N 111.205 111.205 111.163 0.042 RESID 124 (G): C 173.148 173.148 174.430 -1.282 RESID 124 (G): CA 45.114 45.114 45.190 -0.076 RESID 124 (G): H 9.550 9.550 8.655 0.895 RESID 125 (K): N 115.408 115.408 120.827 -5.419 RESID 125 (K): HA 4.173 4.173 4.046 0.127 RESID 125 (K): C 176.351 176.351 176.300 0.051 RESID 125 (K): CA 56.341 56.341 55.152 1.189 RESID 125 (K): CB 35.504 35.504 33.662 1.842 RESID 125 (K): H 7.765 7.765 7.318 0.447 RESID 126 (H): N 119.526 119.526 116.797 2.729 RESID 126 (H): HA 4.863 4.863 4.929 -0.066 RESID 126 (H): C 174.784 174.784 176.416 -1.632 RESID 126 (H): CA 54.923 54.923 57.149 -2.226 RESID 126 (H): CB 31.675 31.675 30.148 1.527 RESID 126 (H): H 7.600 7.600 8.133 -0.533 RESID 127 (V): N 125.009 125.009 122.856 2.153 RESID 127 (V): HA 4.307 4.307 3.892 0.415 RESID 127 (V): C 176.442 176.442 176.768 -0.326 RESID 127 (V): CA 63.893 63.893 63.756 0.137 RESID 127 (V): CB 33.553 33.553 31.615 1.938 RESID 127 (V): H 8.523 8.523 8.486 0.037 RESID 128 (V): N 133.065 133.065 127.037 6.028 RESID 128 (V): HA 4.176 4.176 3.661 0.515 RESID 128 (V): C 176.113 176.113 175.599 0.514 RESID 128 (V): CA 63.172 63.172 63.700 -0.528 RESID 128 (V): CB 31.612 31.612 31.784 -0.172 RESID 128 (V): H 9.474 9.474 7.807 1.667 RESID 129 (F): N 117.892 117.892 120.449 -2.557 RESID 129 (F): HA 5.308 5.308 4.997 0.311 RESID 129 (F): C 173.725 173.725 174.035 -0.310 RESID 129 (F): CA 55.969 55.969 56.649 -0.680 RESID 129 (F): CB 42.581 42.581 41.005 1.576 RESID 129 (F): H 8.138 8.138 8.105 0.033 RESID 130 (G): N 110.747 110.747 106.289 4.458 RESID 130 (G): C 171.591 171.591 171.850 -0.259 RESID 130 (G): CA 46.505 46.505 43.728 2.777 RESID 130 (G): H 7.356 7.356 7.337 0.019 RESID 131 (K): N 115.453 115.453 120.175 -4.722 RESID 131 (K): HA 5.246 5.246 5.144 0.102 RESID 131 (K): C 176.109 176.109 175.318 0.791 RESID 131 (K): CA 54.887 54.887 55.283 -0.396 RESID 131 (K): CB 36.077 36.077 37.145 -1.068 RESID 131 (K): H 8.390 8.390 8.058 0.332 RESID 132 (V): N 124.311 124.311 126.715 -2.404 RESID 132 (V): HA 3.955 3.955 3.973 -0.018 RESID 132 (V): C 176.489 176.489 176.313 0.176 RESID 132 (V): CA 64.284 64.284 63.691 0.593 RESID 132 (V): CB 32.709 32.709 30.771 1.938 RESID 132 (V): H 9.071 9.071 8.515 0.556 RESID 133 (K): N 131.670 131.670 127.499 4.171 RESID 133 (K): HA 4.483 4.483 4.352 0.131 RESID 133 (K): C 176.283 176.283 177.054 -0.771 RESID 133 (K): CA 56.978 56.978 57.058 -0.080 RESID 133 (K): CB 34.028 34.028 33.262 0.766 RESID 133 (K): H 9.494 9.494 8.286 1.208 RESID 134 (E): N 118.417 118.417 119.623 -1.206 RESID 134 (E): HA 4.639 4.639 4.493 0.146 RESID 134 (E): C 175.925 175.925 176.390 -0.465 RESID 134 (E): CA 55.235 55.235 55.522 -0.287 RESID 134 (E): CB 32.909 32.909 31.852 1.057 RESID 134 (E): H 7.571 7.571 7.849 -0.278 RESID 135 (G): N 108.109 108.109 111.961 -3.852 RESID 135 (G): C 178.060 178.060 175.398 2.662 RESID 135 (G): CA 46.195 46.195 45.714 0.481 RESID 135 (G): H 8.695 8.695 8.840 -0.145 RESID 136 (M): N 122.582 122.582 118.742 3.840 RESID 136 (M): HA 4.496 4.496 4.162 0.334 RESID 136 (M): C 178.649 178.649 176.859 1.790 RESID 136 (M): CA 56.829 56.829 56.198 0.631 RESID 136 (M): CB 30.215 30.215 32.299 -2.084 RESID 136 (M): H 8.854 8.854 8.348 0.506 RESID 137 (N): N 114.457 114.457 118.073 -3.616 RESID 137 (N): HA 4.504 4.504 4.432 0.072 RESID 137 (N): C 178.441 178.441 177.750 0.691 RESID 137 (N): CA 55.819 55.819 56.566 -0.747 RESID 137 (N): CB 36.016 36.016 37.419 -1.403 RESID 137 (N): H 8.932 8.932 8.677 0.255 RESID 138 (I): N 124.190 124.190 118.731 5.459 RESID 138 (I): HA 3.800 3.800 3.903 -0.103 RESID 138 (I): C 178.595 178.595 177.926 0.669 RESID 138 (I): CA 61.581 61.581 63.477 -1.896 RESID 138 (I): CB 34.468 34.468 36.931 -2.463 RESID 138 (I): H 7.686 7.686 7.216 0.470 RESID 139 (V): N 121.912 121.912 120.887 1.025 RESID 139 (V): HA 3.879 3.879 3.579 0.300 RESID 139 (V): C 179.051 179.051 178.152 0.899 RESID 139 (V): CA 66.206 66.206 67.454 -1.248 RESID 139 (V): CB 31.195 31.195 31.419 -0.224 RESID 139 (V): H 7.286 7.286 7.580 -0.294 RESID 140 (E): N 117.357 117.357 118.674 -1.317 RESID 140 (E): HA 4.095 4.095 4.041 0.054 RESID 140 (E): C 180.486 180.486 178.292 2.194 RESID 140 (E): CA 59.336 59.336 58.710 0.626 RESID 140 (E): CB 30.199 30.199 29.389 0.810 RESID 140 (E): H 8.309 8.309 8.000 0.309 RESID 141 (A): N 121.133 121.133 122.712 -1.579 RESID 141 (A): HA 4.118 4.118 4.129 -0.011 RESID 141 (A): C 181.524 181.524 179.540 1.984 RESID 141 (A): CA 54.771 54.771 54.860 -0.089 RESID 141 (A): CB 18.207 18.207 18.386 -0.178 RESID 141 (A): H 7.539 7.539 7.701 -0.162 RESID 142 (M): N 117.513 117.513 117.568 -0.055 RESID 142 (M): HA 3.993 3.993 4.346 -0.353 RESID 142 (M): C 178.862 178.862 178.933 -0.071 RESID 142 (M): CA 59.678 59.678 58.999 0.679 RESID 142 (M): CB 33.723 33.723 32.352 1.371 RESID 142 (M): H 8.284 8.284 8.051 0.233 RESID 143 (E): N 116.365 116.365 119.642 -3.277 RESID 143 (E): HA 3.772 3.772 4.037 -0.265 RESID 143 (E): C 179.051 179.051 179.012 0.039 RESID 143 (E): CA 59.345 59.345 59.543 -0.198 RESID 143 (E): CB 30.470 30.470 29.404 1.066 RESID 143 (E): H 7.853 7.853 8.068 -0.215 RESID 144 (R): N 114.753 114.753 116.954 -2.201 RESID 144 (R): HA 3.978 3.978 4.103 -0.125 RESID 144 (R): C 178.222 178.222 177.494 0.728 RESID 144 (R): CA 57.669 57.669 57.795 -0.126 RESID 144 (R): CB 29.523 29.523 30.264 -0.740 RESID 144 (R): H 7.082 7.082 7.398 -0.316 RESID 145 (F): N 115.388 115.388 117.040 -1.652 RESID 145 (F): HA 4.851 4.851 4.527 0.324 RESID 145 (F): C 176.868 176.868 175.246 1.622 RESID 145 (F): CA 57.717 57.717 58.649 -0.932 RESID 145 (F): CB 38.998 38.998 38.915 0.083 RESID 145 (F): H 7.651 7.651 7.487 0.164 RESID 146 (G): N 104.842 104.842 106.597 -1.755 RESID 146 (G): C 172.946 172.946 173.188 -0.242 RESID 146 (G): CA 44.065 44.065 44.048 0.017 RESID 146 (G): H 7.551 7.551 7.480 0.071 RESID 147 (S): N 110.079 110.079 112.777 -2.698 RESID 147 (S): HA 4.813 4.813 4.820 -0.007 RESID 147 (S): C 176.384 176.384 175.844 0.540 RESID 147 (S): CA 58.165 58.165 55.953 2.212 RESID 147 (S): CB 65.804 65.804 64.854 0.950 RESID 147 (S): H 8.229 8.229 8.160 0.069 RESID 148 (R): N 120.299 120.299 121.107 -0.808 RESID 148 (R): HA 4.221 4.221 4.260 -0.039 RESID 148 (R): C 177.709 177.709 177.021 0.688 RESID 148 (R): CA 59.810 59.810 57.682 2.128 RESID 148 (R): CB 29.896 29.896 29.740 0.156 RESID 148 (R): H 8.850 8.850 8.840 0.010 RESID 149 (N): N 111.689 111.689 114.819 -3.130 RESID 149 (N): HA 4.901 4.901 4.670 0.231 RESID 149 (N): C 177.708 177.708 176.233 1.475 RESID 149 (N): CA 52.305 52.305 53.233 -0.928 RESID 149 (N): CB 38.477 38.477 38.702 -0.225 RESID 149 (N): H 7.891 7.891 7.669 0.222 RESID 150 (G): N 110.138 110.138 108.227 1.911 RESID 150 (G): C 174.368 174.368 173.643 0.725 RESID 150 (G): CA 45.257 45.257 44.892 0.365 RESID 150 (G): H 8.087 8.087 8.015 0.072 RESID 151 (K): N 119.859 119.859 123.233 -3.374 RESID 151 (K): HA 4.466 4.466 4.466 -0.000 RESID 151 (K): C 179.533 179.533 175.865 3.668 RESID 151 (K): CA 57.088 57.088 56.190 0.898 RESID 151 (K): CB 32.435 32.435 33.983 -1.548 RESID 151 (K): H 7.534 7.534 7.765 -0.231 RESID 152 (T): N 116.442 116.442 115.103 1.339 RESID 152 (T): HA 5.579 5.579 4.792 0.787 RESID 152 (T): C 176.969 176.969 175.316 1.653 RESID 152 (T): CA 60.097 60.097 61.372 -1.275 RESID 152 (T): CB 71.324 71.324 69.994 1.330 RESID 152 (T): H 8.837 8.837 8.472 0.365 RESID 153 (S): N 117.113 117.113 119.244 -2.131 RESID 153 (S): HA 4.574 4.574 4.379 0.195 RESID 153 (S): C 175.737 175.737 174.891 0.846 RESID 153 (S): CA 58.222 58.222 61.215 -2.993 RESID 153 (S): CB 63.922 63.922 63.557 0.365 RESID 153 (S): H 9.424 9.424 8.885 0.539 RESID 154 (K): N 119.347 119.347 120.345 -0.998 RESID 154 (K): HA 4.594 4.594 4.540 0.054 RESID 154 (K): C 175.436 175.436 175.134 0.302 RESID 154 (K): CA 54.578 54.578 53.909 0.669 RESID 154 (K): CB 38.443 38.443 34.120 4.323 RESID 154 (K): H 7.566 7.566 7.453 0.113 RESID 155 (K): N 121.869 121.869 125.086 -3.217 RESID 155 (K): HA 4.348 4.348 4.359 -0.011 RESID 155 (K): C 176.946 176.946 176.330 0.616 RESID 155 (K): CA 56.325 56.325 55.613 0.712 RESID 155 (K): CB 32.136 32.136 31.699 0.437 RESID 155 (K): H 8.820 8.820 8.619 0.201 RESID 156 (I): N 134.145 134.145 129.300 4.845 RESID 156 (I): HA 5.134 5.134 4.681 0.453 RESID 156 (I): C 177.451 177.451 175.738 1.713 RESID 156 (I): CA 59.538 59.538 61.004 -1.466 RESID 156 (I): CB 37.167 37.167 38.367 -1.200 RESID 156 (I): H 9.609 9.609 8.174 1.435 RESID 157 (T): N 117.447 117.447 118.198 -0.751 RESID 157 (T): HA 5.311 5.311 4.939 0.372 RESID 157 (T): C 174.572 174.572 173.655 0.917 RESID 157 (T): CA 59.679 59.679 59.351 0.328 RESID 157 (T): CB 72.708 72.708 71.986 0.722 RESID 157 (T): H 9.281 9.281 9.131 0.150 RESID 158 (I): N 121.950 121.950 121.502 0.448 RESID 158 (I): HA 4.293 4.293 4.540 -0.247 RESID 158 (I): C 175.631 175.631 176.694 -1.063 RESID 158 (I): CA 60.992 60.992 61.260 -0.268 RESID 158 (I): CB 36.826 36.826 37.745 -0.919 RESID 158 (I): H 8.624 8.624 8.194 0.430 RESID 159 (A): N 132.727 132.727 132.234 0.493 RESID 159 (A): HA 4.179 4.179 4.173 0.006 RESID 159 (A): C 179.489 179.489 177.239 2.250 RESID 159 (A): CA 54.243 54.243 54.336 -0.093 RESID 159 (A): CB 18.804 18.804 19.445 -0.641 RESID 159 (A): H 8.910 8.910 8.759 0.151 RESID 160 (D): N 111.561 111.561 113.400 -1.839 RESID 160 (D): HA 4.937 4.937 4.924 0.013 RESID 160 (D): C 173.920 173.920 174.471 -0.551 RESID 160 (D): CA 52.873 52.873 53.737 -0.864 RESID 160 (D): CB 43.620 43.620 42.895 0.725 RESID 160 (D): H 8.107 8.107 7.769 0.338 RESID 161 (C): N 116.145 116.145 116.029 0.116 RESID 161 (C): HA 4.626 4.626 5.901 -1.275 RESID 161 (C): C 173.426 173.426 174.319 -0.893 RESID 161 (C): CA 55.518 55.518 56.439 -0.921 RESID 161 (C): CB 31.463 31.463 32.203 -0.740 RESID 161 (C): H 8.640 8.640 8.640 0.000 RESID 162 (G): N 104.114 104.114 107.493 -3.379 RESID 162 (G): C 171.116 171.116 173.503 -2.387 RESID 162 (G): CA 45.436 45.436 44.771 0.665 RESID 162 (G): H 6.889 6.889 8.278 -1.389 RESID 163 (Q): N 121.022 121.022 120.412 0.610 RESID 163 (Q): HA 5.150 5.150 4.118 1.032 RESID 163 (Q): C 176.548 176.548 175.827 0.721 RESID 163 (Q): CA 54.794 54.794 56.450 -1.655 RESID 163 (Q): CB 30.765 30.765 28.631 2.134 RESID 163 (Q): H 9.062 9.062 8.149 0.913 RESID 164 (L): N 126.034 126.034 128.797 -2.763 RESID 164 (L): HA 4.641 4.641 4.218 0.423 RESID 164 (L): C 177.108 177.108 175.534 1.574 RESID 164 (L): CA 55.036 55.036 55.334 -0.298 RESID 164 (L): CB 43.560 43.560 41.224 2.336 RESID 164 (L): H 8.639 8.639 8.164 0.475 N HA C CA CB H RESID 3 (N): 6.525 0.126 ----- 0.257 -0.697 0.816 RESID 4 (P): ----- 0.501 -0.011 -0.262 0.698 ----- RESID 5 (T): -4.477 0.696 2.747 -1.150 1.213 0.754 RESID 6 (V): -6.811 1.142 0.406 -2.077 3.626 0.196 RESID 7 (F): -9.807 0.964 -0.061 -0.678 1.846 0.366 RESID 8 (F): -7.670 0.132 1.963 -1.810 -0.903 0.958 RESID 9 (D): 2.241 0.523 1.219 1.084 -1.434 0.629 RESID 10 (I): 0.077 0.943 2.485 -1.202 0.866 0.766 RESID 11 (A): 1.213 0.119 0.539 0.695 1.081 0.697 RESID 12 (V): -5.591 0.667 1.531 -1.431 0.718 0.781 RESID 13 (D): 4.128 0.128 0.276 0.450 0.521 0.935 RESID 14 (G): -3.072 ----- 0.638 -0.129 ----- 0.413 RESID 15 (E): 1.865 0.114 ----- 0.035 0.456 0.525 RESID 16 (P): ----- -0.167 0.924 1.395 0.526 ----- RESID 17 (L): -1.205 0.465 0.101 -0.110 1.204 0.850 RESID 18 (G): -2.030 ----- -0.721 -0.317 ----- -0.281 RESID 19 (R): 1.977 1.138 0.902 -0.571 1.507 -0.014 RESID 20 (V): 1.487 0.250 0.570 -1.141 -0.444 1.118 RESID 21 (S): 0.587 0.201 0.995 -1.188 0.911 0.520 RESID 22 (F): -3.539 0.197 0.477 -0.743 0.623 0.330 RESID 23 (E): 2.259 -0.332 0.233 0.130 -0.426 0.114 RESID 24 (L): -3.961 -0.176 1.111 -2.078 0.366 -0.544 RESID 25 (F): 1.816 0.404 1.903 -2.472 -0.541 -0.513 RESID 26 (A): 3.875 -0.313 -0.928 -0.584 0.047 0.758 RESID 27 (D): -1.894 -0.264 0.768 -0.627 -1.351 0.558 RESID 28 (K): -1.110 0.221 0.485 -1.528 1.644 -0.131 RESID 29 (V): 1.226 -0.357 ----- -0.797 -0.234 0.331 RESID 30 (P): ----- 0.059 3.604 0.972 -0.251 ----- RESID 31 (K): 4.735 0.170 4.665 1.063 0.680 2.101 RESID 32 (T): 11.172 -0.084 2.507 1.602 0.428 2.176 RESID 33 (A): 1.264 -0.277 0.253 0.563 0.221 1.362 RESID 34 (E): -1.653 0.638 -0.088 -1.186 -1.432 -0.069 RESID 35 (N): -3.223 -0.277 -1.565 0.625 1.469 -0.652 RESID 36 (F): -2.568 0.052 2.246 0.220 0.801 -0.374 RESID 37 (R): 0.806 -0.132 1.064 0.688 -0.296 0.736 RESID 38 (A): -2.008 -0.223 3.892 0.203 -0.203 0.776 RESID 39 (L): 2.506 -0.196 1.485 -0.586 -0.632 -0.108 RESID 40 (S): 5.003 0.048 -1.593 1.705 -0.267 -0.021 RESID 41 (T): -2.794 0.304 3.219 -1.314 0.147 -0.109 RESID 42 (G): -2.108 ----- 2.729 0.292 ----- -0.009 RESID 43 (E): -1.749 0.056 0.065 0.522 ----- -0.071 RESID 44 (K): 2.161 -0.010 1.676 0.019 -1.724 1.802 RESID 45 (G): -2.542 ----- -0.385 -0.909 ----- 0.510 RESID 46 (F): -4.097 0.248 -2.020 -2.930 -0.236 -1.049 RESID 47 (G): -3.478 ----- -2.539 -0.110 ----- -0.233 RESID 48 (Y): -5.554 0.065 3.076 -0.677 1.962 -1.088 RESID 49 (K): -1.644 -0.750 1.560 5.157 -0.388 0.024 RESID 50 (G): 3.435 ----- 0.877 0.896 ----- 0.970 RESID 51 (S): -0.941 0.143 -2.158 -0.630 0.594 0.303 RESID 52 (C): -6.951 0.999 3.193 -0.708 2.494 1.297 RESID 53 (F): -0.719 0.460 0.135 -0.148 2.055 -0.062 RESID 54 (H): 2.073 -0.109 2.000 1.944 -0.093 0.064 RESID 55 (R): 1.917 -0.331 0.814 -0.027 1.761 -0.207 RESID 56 (I): -0.185 -0.111 0.571 1.104 -0.242 0.501 RESID 57 (I): 1.368 0.089 ----- 0.082 -0.225 -0.024 RESID 58 (P): ----- 0.019 1.111 -0.447 0.517 ----- RESID 59 (G): 1.101 ----- -0.321 -0.490 ----- 0.906 RESID 60 (F): 0.475 0.112 1.161 -1.051 -1.524 0.516 RESID 61 (M): -2.063 0.254 1.886 0.056 -1.446 -0.056 RESID 62 (C): -3.067 -0.058 0.054 0.395 1.210 -0.303 RESID 63 (Q): -0.070 0.603 0.244 0.386 -0.856 0.764 RESID 64 (G): -1.534 ----- 2.040 2.166 ----- -0.624 RESID 65 (G): 0.600 ----- 4.144 1.423 ----- 1.949 RESID 66 (D): 1.970 -0.461 0.228 -1.058 -4.274 2.074 RESID 67 (F): -4.509 0.150 -0.307 -4.570 -0.551 -2.069 RESID 68 (T): -7.938 0.534 2.459 -1.951 0.098 -0.633 RESID 69 (R): -3.412 0.574 ----- -1.536 2.452 0.037 RESID 70 (H): -9.609 0.096 0.152 -0.328 -1.479 -1.658 RESID 71 (N): -6.299 0.189 0.766 -2.009 1.843 -0.622 RESID 72 (G): -2.614 ----- 2.362 -1.075 ----- 1.285 RESID 73 (T): -2.989 0.191 3.122 -0.381 -0.607 0.641 RESID 74 (G): 2.276 ----- 1.942 -0.700 ----- 0.456 RESID 75 (G): 2.497 ----- -0.660 -1.043 ----- 0.440 RESID 76 (K): -4.210 0.041 -2.787 -0.014 1.482 -0.800 RESID 77 (S): -0.947 0.393 0.848 0.410 3.301 -0.439 RESID 78 (I): -4.176 -0.166 1.520 0.369 -0.722 0.023 RESID 79 (Y): 0.022 0.156 -0.076 -1.933 1.663 0.392 RESID 80 (G): -2.497 ----- ----- -0.550 ----- -0.556 RESID 81 (E): -3.338 -0.219 0.025 2.447 -0.464 0.362 RESID 82 (K): -2.193 0.922 1.680 -1.633 1.509 0.349 RESID 83 (F): 2.834 0.055 1.460 -0.205 -0.511 0.364 RESID 84 (E): 0.618 -0.576 2.185 2.389 -2.312 0.949 RESID 85 (D): -2.166 -0.349 0.308 -0.826 0.228 0.165 RESID 86 (E): 6.246 -0.288 1.570 1.709 1.426 0.773 RESID 87 (N): -6.593 -0.461 -1.834 0.846 0.580 -0.578 RESID 88 (F): -8.503 1.222 3.296 -1.945 1.764 -0.444 RESID 89 (I): -1.175 -0.343 2.896 1.982 0.144 0.632 RESID 90 (L): -2.023 0.252 1.346 -0.420 0.292 -0.413 RESID 91 (K): -2.698 0.033 0.921 -0.435 -1.043 -0.206 RESID 92 (H): 1.931 -0.329 3.283 1.264 -2.083 1.710 RESID 93 (T): -1.342 -0.017 2.112 -1.400 0.133 -0.305 RESID 94 (G): -0.851 ----- 5.798 ----- ----- -0.171 RESID 95 (P): ----- -0.691 ----- 0.341 -0.742 ----- RESID 96 (G): 0.069 ----- -1.041 -0.145 ----- 0.522 RESID 97 (I): -1.409 0.235 -0.271 -1.480 2.116 -0.728 RESID 98 (L): -1.881 0.130 0.800 0.103 0.415 -0.168 RESID 99 (S): -1.401 0.348 3.120 -0.838 -0.315 -0.053 RESID 100 (M): 1.294 0.491 3.925 -1.137 ----- -0.229 RESID 101 (A): 3.006 -0.269 0.337 0.287 -1.193 -0.109 RESID 102 (N): -2.027 0.002 0.746 1.553 1.173 0.271 RESID 103 (A): 1.343 0.472 1.332 -2.066 -0.474 0.141 RESID 104 (G): 2.738 ----- ----- -1.232 ----- 0.526 RESID 105 (P): ----- -0.202 0.093 0.501 0.149 ----- RESID 106 (N): 1.258 -0.564 0.991 -0.458 -1.084 -0.069 RESID 107 (T): -1.935 0.213 1.035 -2.409 -0.350 2.487 RESID 108 (N): 1.523 -0.310 -0.245 2.433 -0.335 0.030 RESID 109 (G): 2.211 ----- -1.776 0.873 ----- 1.219 RESID 110 (S): -1.271 -0.175 2.649 0.615 2.562 1.330 RESID 111 (Q): 3.777 0.272 4.179 0.708 3.164 0.339 RESID 112 (F): 3.684 0.455 -0.553 -0.118 1.292 0.110 RESID 113 (F): -1.350 0.559 1.615 -0.232 1.034 0.989 RESID 114 (I): -3.081 -0.023 2.203 0.512 1.189 0.410 RESID 115 (C): -3.159 0.210 1.332 2.032 3.492 0.635 RESID 116 (T): -2.886 0.157 3.698 -2.982 -2.346 0.607 RESID 117 (A): -2.823 -0.256 -0.142 0.051 1.696 0.007 RESID 118 (K): 0.455 -0.442 0.406 1.379 1.684 0.511 RESID 119 (T): 2.328 0.394 3.569 -1.883 0.529 -0.777 RESID 120 (E): 0.353 0.088 0.644 0.790 0.032 1.377 RESID 121 (W): 0.370 0.158 1.057 2.941 -1.792 -0.290 RESID 122 (L): 0.581 0.001 -3.127 0.983 -1.425 0.221 RESID 123 (D): 0.548 0.640 2.314 -0.105 -2.092 0.152 RESID 124 (G): 0.042 ----- -1.282 -0.076 ----- 0.895 RESID 125 (K): -5.419 0.127 0.051 1.189 1.842 0.447 RESID 126 (H): 2.729 -0.066 -1.632 -2.226 1.527 -0.533 RESID 127 (V): 2.153 0.415 -0.326 0.137 1.938 0.037 RESID 128 (V): 6.028 0.515 0.514 -0.528 -0.172 1.667 RESID 129 (F): -2.557 0.311 -0.310 -0.680 1.576 0.033 RESID 130 (G): 4.458 ----- -0.259 2.777 ----- 0.019 RESID 131 (K): -4.722 0.102 0.791 -0.396 -1.068 0.332 RESID 132 (V): -2.404 -0.018 0.176 0.593 1.938 0.556 RESID 133 (K): 4.171 0.131 -0.771 -0.080 0.766 1.208 RESID 134 (E): -1.206 0.146 -0.465 -0.287 1.057 -0.278 RESID 135 (G): -3.852 ----- 2.662 0.481 ----- -0.145 RESID 136 (M): 3.840 0.334 1.790 0.631 -2.084 0.506 RESID 137 (N): -3.616 0.072 0.691 -0.747 -1.403 0.255 RESID 138 (I): 5.459 -0.103 0.669 -1.896 -2.463 0.470 RESID 139 (V): 1.025 0.300 0.899 -1.248 -0.224 -0.294 RESID 140 (E): -1.317 0.054 2.194 0.626 0.810 0.309 RESID 141 (A): -1.579 -0.011 1.984 -0.089 -0.178 -0.162 RESID 142 (M): -0.055 -0.353 -0.071 0.679 1.371 0.233 RESID 143 (E): -3.277 -0.265 0.039 -0.198 1.066 -0.215 RESID 144 (R): -2.201 -0.125 0.728 -0.126 -0.740 -0.316 RESID 145 (F): -1.652 0.324 1.622 -0.932 0.083 0.164 RESID 146 (G): -1.755 ----- -0.242 0.017 ----- 0.071 RESID 147 (S): -2.698 -0.007 0.540 2.212 0.950 0.069 RESID 148 (R): -0.808 -0.039 0.688 2.128 0.156 0.010 RESID 149 (N): -3.130 0.231 1.475 -0.928 -0.225 0.222 RESID 150 (G): 1.911 ----- 0.725 0.365 ----- 0.072 RESID 151 (K): -3.374 -0.000 3.668 0.898 -1.548 -0.231 RESID 152 (T): 1.339 0.787 1.653 -1.275 1.330 0.365 RESID 153 (S): -2.131 0.195 0.846 -2.993 0.365 0.539 RESID 154 (K): -0.998 0.054 0.302 0.669 4.323 0.113 RESID 155 (K): -3.217 -0.011 0.616 0.712 0.437 0.201 RESID 156 (I): 4.845 0.453 1.713 -1.466 -1.200 1.435 RESID 157 (T): -0.751 0.372 0.917 0.328 0.722 0.150 RESID 158 (I): 0.448 -0.247 -1.063 -0.268 -0.919 0.430 RESID 159 (A): 0.493 0.006 2.250 -0.093 -0.641 0.151 RESID 160 (D): -1.839 0.013 -0.551 -0.864 0.725 0.338 RESID 161 (C): 0.116 -1.275 -0.893 -0.921 -0.740 0.000 RESID 162 (G): -3.379 ----- -2.387 0.665 ----- -1.389 RESID 163 (Q): 0.610 1.032 0.721 -1.655 2.134 0.913 RESID 164 (L): -2.763 0.423 1.574 -0.298 2.336 0.475 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 157 Average Difference: 0.789 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 183 Average Difference: -0.124 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.800 ppm Count: 155 Average Difference: -0.938 +/- 1.542 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 162 Average Difference: 0.150 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 138 Average Difference: -0.311 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 157 Average Difference: -0.274 +/- 0.699 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.420 -11.159 RESID 2 (V): HA 4.126 4.126 4.011 0.115 RESID 2 (V): C 176.404 176.404 175.713 0.691 RESID 2 (V): CA 61.417 61.417 63.347 -1.930 RESID 2 (V): CB 33.763 33.763 32.297 1.466 RESID 2 (V): H 8.447 8.447 8.306 0.141 RESID 3 (N): N 126.056 126.056 120.430 5.626 RESID 3 (N): HA 5.205 5.205 4.710 0.495 RESID 3 (N): CA 50.987 50.987 52.806 -1.819 RESID 3 (N): CB 38.031 38.031 38.466 -0.435 RESID 3 (N): H 8.666 8.666 8.148 0.518 RESID 4 (P): HA 4.818 4.818 4.396 0.422 RESID 4 (P): C 176.242 176.242 176.242 0.000 RESID 4 (P): CA 62.832 62.832 63.053 -0.221 RESID 4 (P): CB 33.162 33.162 32.215 0.947 RESID 5 (T): N 115.265 115.265 121.409 -6.144 RESID 5 (T): HA 5.759 5.759 4.963 0.796 RESID 5 (T): C 176.483 176.483 174.098 2.385 RESID 5 (T): CA 60.867 60.867 62.633 -1.766 RESID 5 (T): CB 71.050 71.050 69.772 1.278 RESID 5 (T): H 8.787 8.787 7.966 0.821 RESID 6 (V): N 120.640 120.640 122.805 -2.165 RESID 6 (V): HA 5.379 5.379 4.543 0.836 RESID 6 (V): C 174.710 174.710 173.935 0.775 RESID 6 (V): CA 58.881 58.881 59.902 -1.021 RESID 6 (V): CB 36.180 36.180 34.069 2.111 RESID 6 (V): H 8.805 8.805 8.351 0.454 RESID 7 (F): N 119.359 119.359 127.105 -7.746 RESID 7 (F): HA 5.948 5.948 5.374 0.574 RESID 7 (F): C 173.634 173.634 173.430 0.204 RESID 7 (F): CA 55.925 55.925 55.658 0.267 RESID 7 (F): CB 43.166 43.166 42.549 0.617 RESID 7 (F): H 8.995 8.995 8.207 0.788 RESID 8 (F): N 117.097 117.097 122.964 -5.867 RESID 8 (F): HA 5.367 5.367 4.961 0.406 RESID 8 (F): C 176.000 176.000 173.741 2.259 RESID 8 (F): CA 53.460 53.460 55.741 -2.281 RESID 8 (F): CB 42.791 42.791 43.490 -0.699 RESID 8 (F): H 9.571 9.571 8.505 1.066 RESID 9 (D): N 124.287 124.287 122.579 1.708 RESID 9 (D): HA 5.585 5.585 5.098 0.487 RESID 9 (D): C 176.286 176.286 175.021 1.265 RESID 9 (D): CA 54.831 54.831 53.893 0.938 RESID 9 (D): CB 41.366 41.366 42.462 -1.096 RESID 9 (D): H 9.301 9.301 8.720 0.581 RESID 10 (I): N 124.286 124.286 124.025 0.261 RESID 10 (I): HA 5.213 5.213 4.187 1.026 RESID 10 (I): C 177.031 177.031 174.584 2.447 RESID 10 (I): CA 58.233 58.233 59.589 -1.356 RESID 10 (I): CB 37.769 37.769 37.103 0.666 RESID 10 (I): H 9.059 9.059 8.347 0.712 RESID 11 (A): N 132.503 132.503 130.299 2.204 RESID 11 (A): HA 5.216 5.216 5.078 0.138 RESID 11 (A): C 175.928 175.928 175.363 0.565 RESID 11 (A): CA 50.948 50.948 50.411 0.537 RESID 11 (A): CB 22.804 22.804 22.944 -0.140 RESID 11 (A): H 9.642 9.642 8.678 0.964 RESID 12 (V): N 118.551 118.551 123.855 -5.304 RESID 12 (V): HA 4.578 4.578 3.949 0.629 RESID 12 (V): C 177.347 177.347 175.847 1.500 RESID 12 (V): CA 60.457 60.457 62.216 -1.759 RESID 12 (V): CB 33.301 33.301 31.291 2.010 RESID 12 (V): H 8.984 8.984 8.524 0.461 RESID 13 (D): N 131.009 131.009 126.197 4.812 RESID 13 (D): HA 4.359 4.359 4.382 -0.023 RESID 13 (D): C 176.795 176.795 176.092 0.703 RESID 13 (D): CA 55.880 55.880 55.623 0.257 RESID 13 (D): CB 39.999 39.999 39.114 0.885 RESID 13 (D): H 9.868 9.868 9.086 0.782 RESID 14 (G): N 101.848 101.848 102.737 -0.889 RESID 14 (G): C 174.700 174.700 174.517 0.183 RESID 14 (G): CA 45.303 45.303 45.025 0.278 RESID 14 (G): H 8.578 8.578 8.275 0.303 RESID 15 (E): N 123.331 123.331 122.498 0.833 RESID 15 (E): HA 4.891 4.891 4.681 0.210 RESID 15 (E): CA 52.932 52.932 53.087 -0.155 RESID 15 (E): CB 30.468 30.468 29.618 0.850 RESID 15 (E): H 8.086 8.086 7.627 0.459 RESID 16 (P): HA 4.240 4.240 4.305 -0.065 RESID 16 (P): C 177.072 177.072 176.115 0.957 RESID 16 (P): CA 64.838 64.838 63.272 1.566 RESID 16 (P): CB 32.368 32.368 31.590 0.778 RESID 17 (L): N 126.051 126.051 126.807 -0.756 RESID 17 (L): HA 4.739 4.739 4.335 0.404 RESID 17 (L): C 176.975 176.975 176.680 0.295 RESID 17 (L): CA 55.511 55.511 55.951 -0.440 RESID 17 (L): CB 44.257 44.257 43.186 1.071 RESID 17 (L): H 9.237 9.237 8.460 0.777 RESID 18 (G): N 102.496 102.496 105.296 -2.800 RESID 18 (G): C 170.997 170.997 171.514 -0.517 RESID 18 (G): CA 44.713 44.713 44.733 -0.020 RESID 18 (G): H 7.303 7.303 7.721 -0.418 RESID 19 (R): N 121.330 121.330 119.383 1.947 RESID 19 (R): HA 5.665 5.665 4.915 0.750 RESID 19 (R): C 176.011 176.011 175.160 0.851 RESID 19 (R): CA 55.106 55.106 55.267 -0.161 RESID 19 (R): CB 33.587 33.587 33.064 0.523 RESID 19 (R): H 8.348 8.348 8.331 0.017 RESID 20 (V): N 126.859 126.859 123.854 3.005 RESID 20 (V): HA 4.650 4.650 4.366 0.284 RESID 20 (V): C 174.836 174.836 174.104 0.732 RESID 20 (V): CA 59.966 59.966 60.564 -0.598 RESID 20 (V): CB 35.034 35.034 34.677 0.357 RESID 20 (V): H 9.400 9.400 8.419 0.981 RESID 21 (S): N 120.319 120.319 122.051 -1.732 RESID 21 (S): HA 5.565 5.565 5.360 0.205 RESID 21 (S): C 174.694 174.694 173.796 0.898 RESID 21 (S): CA 55.462 55.462 56.874 -1.412 RESID 21 (S): CB 66.546 66.546 64.868 1.678 RESID 21 (S): H 8.791 8.791 8.307 0.484 RESID 22 (F): N 119.239 119.239 123.576 -4.337 RESID 22 (F): HA 5.279 5.279 5.108 0.171 RESID 22 (F): C 176.190 176.190 175.600 0.590 RESID 22 (F): CA 55.882 55.882 56.425 -0.542 RESID 22 (F): CB 42.673 42.673 41.764 0.909 RESID 22 (F): H 9.553 9.553 9.391 0.162 RESID 23 (E): N 123.308 123.308 121.027 2.281 RESID 23 (E): HA 4.797 4.797 4.629 0.168 RESID 23 (E): C 175.673 175.673 175.422 0.251 RESID 23 (E): CA 55.119 55.119 54.946 0.173 RESID 23 (E): CB 32.058 32.058 32.035 0.023 RESID 23 (E): H 8.791 8.791 8.710 0.081 RESID 24 (L): N 122.539 122.539 126.914 -4.375 RESID 24 (L): HA 4.749 4.749 4.864 -0.115 RESID 24 (L): C 178.229 178.229 177.279 0.950 RESID 24 (L): CA 51.899 51.899 54.186 -2.287 RESID 24 (L): CB 43.248 43.248 42.709 0.539 RESID 24 (L): H 8.198 8.198 8.861 -0.663 RESID 25 (F): N 124.715 124.715 123.448 1.267 RESID 25 (F): HA 5.171 5.171 4.882 0.289 RESID 25 (F): C 177.485 177.485 175.490 1.995 RESID 25 (F): CA 54.699 54.699 57.203 -2.505 RESID 25 (F): CB 36.100 36.100 36.800 -0.700 RESID 25 (F): H 8.864 8.864 9.297 -0.433 RESID 26 (A): N 128.663 128.663 124.506 4.157 RESID 26 (A): HA 3.838 3.838 4.252 -0.414 RESID 26 (A): C 177.291 177.291 178.327 -1.036 RESID 26 (A): CA 54.316 54.316 54.417 -0.101 RESID 26 (A): CB 19.002 19.002 19.060 -0.058 RESID 26 (A): H 8.480 8.480 7.706 0.774 RESID 27 (D): N 114.191 114.191 116.207 -2.016 RESID 27 (D): HA 4.197 4.197 4.470 -0.273 RESID 27 (D): C 177.976 177.976 177.028 0.948 RESID 27 (D): CA 55.410 55.410 56.138 -0.728 RESID 27 (D): CB 38.821 38.821 40.309 -1.488 RESID 27 (D): H 9.145 9.145 8.724 0.421 RESID 28 (K): N 118.107 118.107 118.880 -0.773 RESID 28 (K): HA 4.599 4.599 4.421 0.178 RESID 28 (K): C 177.840 177.840 177.343 0.497 RESID 28 (K): CA 56.262 56.262 57.551 -1.289 RESID 28 (K): CB 36.006 36.006 35.109 0.897 RESID 28 (K): H 7.569 7.569 7.631 -0.062 RESID 29 (V): N 114.551 114.551 115.776 -1.225 RESID 29 (V): HA 4.487 4.487 4.947 -0.460 RESID 29 (V): CA 58.309 58.309 58.534 -0.225 RESID 29 (V): CB 32.078 32.078 31.444 0.634 RESID 29 (V): H 8.364 8.364 8.160 0.204 RESID 30 (P): HA 4.450 4.450 4.384 0.066 RESID 30 (P): C 181.892 181.892 178.482 3.410 RESID 30 (P): CA 66.227 66.227 65.292 0.935 RESID 30 (P): CB 31.547 31.547 31.845 -0.298 RESID 31 (K): N 123.785 123.785 119.452 4.333 RESID 31 (K): HA 4.105 4.105 3.959 0.146 RESID 31 (K): C 182.749 182.749 178.554 4.195 RESID 31 (K): CA 61.057 61.057 59.921 1.136 RESID 31 (K): CB 32.468 32.468 31.740 0.728 RESID 31 (K): H 10.684 10.684 8.633 2.051 RESID 32 (T): N 124.002 124.002 113.652 10.350 RESID 32 (T): HA 4.034 4.034 4.162 -0.128 RESID 32 (T): C 178.673 178.673 176.214 2.459 RESID 32 (T): CA 67.526 67.526 66.280 1.246 RESID 32 (T): CB 68.705 68.705 68.763 -0.058 RESID 32 (T): H 10.320 10.320 8.214 2.106 RESID 33 (A): N 125.616 125.616 123.810 1.806 RESID 33 (A): HA 4.092 4.092 4.345 -0.253 RESID 33 (A): C 179.174 179.174 179.145 0.029 RESID 33 (A): CA 55.972 55.972 54.983 0.989 RESID 33 (A): CB 18.414 18.414 18.480 -0.066 RESID 33 (A): H 9.311 9.311 7.981 1.330 RESID 34 (E): N 117.376 117.376 118.803 -1.427 RESID 34 (E): HA 4.556 4.556 4.006 0.550 RESID 34 (E): C 178.418 178.418 178.641 -0.223 RESID 34 (E): CA 58.238 58.238 58.556 -0.318 RESID 34 (E): CB 28.181 28.181 29.405 -1.224 RESID 34 (E): H 8.069 8.069 8.052 0.017 RESID 35 (N): N 115.722 115.722 118.878 -3.156 RESID 35 (N): HA 4.108 4.108 4.317 -0.209 RESID 35 (N): C 175.568 175.568 177.100 -1.532 RESID 35 (N): CA 56.768 56.768 56.113 0.655 RESID 35 (N): CB 39.644 39.644 38.173 1.471 RESID 35 (N): H 7.193 7.193 7.821 -0.628 RESID 36 (F): N 117.929 117.929 120.434 -2.505 RESID 36 (F): HA 4.158 4.158 4.176 -0.018 RESID 36 (F): C 179.707 179.707 177.347 2.360 RESID 36 (F): CA 61.589 61.589 60.749 0.840 RESID 36 (F): CB 39.948 39.948 39.041 0.907 RESID 36 (F): H 7.065 7.065 7.275 -0.210 RESID 37 (R): N 121.048 121.048 120.298 0.750 RESID 37 (R): HA 3.685 3.685 3.811 -0.126 RESID 37 (R): C 179.000 179.000 178.038 0.962 RESID 37 (R): CA 60.515 60.515 59.948 0.567 RESID 37 (R): CB 29.880 29.880 30.144 -0.264 RESID 37 (R): H 8.975 8.975 8.214 0.761 RESID 38 (A): N 119.232 119.232 121.117 -1.885 RESID 38 (A): HA 4.126 4.126 4.414 -0.288 RESID 38 (A): C 183.365 183.365 179.984 3.381 RESID 38 (A): CA 54.477 54.477 54.222 0.255 RESID 38 (A): CB 18.405 18.405 18.561 -0.156 RESID 38 (A): H 8.741 8.741 7.779 0.962 RESID 39 (L): N 120.723 120.723 118.725 1.998 RESID 39 (L): HA 3.800 3.800 3.893 -0.093 RESID 39 (L): C 180.481 180.481 178.941 1.540 RESID 39 (L): CA 57.268 57.268 57.880 -0.612 RESID 39 (L): CB 41.218 41.218 41.817 -0.599 RESID 39 (L): H 8.212 8.212 7.943 0.269 RESID 40 (S): N 119.210 119.210 113.645 5.565 RESID 40 (S): HA 4.341 4.341 4.330 0.011 RESID 40 (S): C 175.380 175.380 176.034 -0.654 RESID 40 (S): CA 62.924 62.924 61.518 1.406 RESID 40 (S): CB 62.992 62.992 63.245 -0.253 RESID 40 (S): H 7.938 7.938 7.871 0.067 RESID 41 (T): N 108.556 108.556 112.489 -3.933 RESID 41 (T): HA 4.508 4.508 4.215 0.292 RESID 41 (T): C 179.088 179.088 175.999 3.089 RESID 41 (T): CA 62.492 62.492 63.490 -0.998 RESID 41 (T): CB 69.663 69.663 69.177 0.486 RESID 41 (T): H 8.017 8.017 7.756 0.261 RESID 42 (G): N 108.433 108.433 110.147 -1.714 RESID 42 (G): C 178.676 178.676 175.880 2.796 RESID 42 (G): CA 45.840 45.840 45.533 0.307 RESID 42 (G): H 7.621 7.621 7.645 -0.024 RESID 43 (E): N 118.777 118.777 120.779 -2.002 RESID 43 (E): HA 4.171 4.171 4.075 0.096 RESID 43 (E): C 177.458 177.458 177.648 -0.190 RESID 43 (E): CA 58.580 58.580 58.084 0.497 RESID 43 (E): H 8.049 8.049 8.049 -0.000 RESID 44 (K): N 118.526 118.526 116.230 2.296 RESID 44 (K): HA 4.342 4.342 4.261 0.081 RESID 44 (K): C 177.590 177.590 176.792 0.798 RESID 44 (K): CA 54.405 54.405 54.406 -0.001 RESID 44 (K): CB 30.488 30.488 31.684 -1.196 RESID 44 (K): H 9.123 9.123 7.307 1.816 RESID 45 (G): N 105.553 105.553 107.620 -2.067 RESID 45 (G): C 173.518 173.518 174.969 -1.451 RESID 45 (G): CA 44.612 44.612 45.942 -1.330 RESID 45 (G): H 7.970 7.970 7.656 0.314 RESID 46 (F): N 113.753 113.753 120.896 -7.143 RESID 46 (F): HA 4.678 4.678 4.253 0.425 RESID 46 (F): C 173.684 173.684 176.647 -2.963 RESID 46 (F): CA 54.077 54.077 57.295 -3.218 RESID 46 (F): CB 39.658 39.658 38.387 1.271 RESID 46 (F): H 6.469 6.469 7.514 -1.045 RESID 47 (G): N 104.722 104.722 106.882 -2.160 RESID 47 (G): C 172.446 172.446 174.410 -1.964 RESID 47 (G): CA 45.601 45.601 45.487 0.114 RESID 47 (G): H 7.756 7.756 7.856 -0.100 RESID 48 (Y): N 113.796 113.796 120.345 -6.549 RESID 48 (Y): HA 4.270 4.270 4.268 0.002 RESID 48 (Y): C 178.924 178.924 175.762 3.162 RESID 48 (Y): CA 57.365 57.365 57.830 -0.465 RESID 48 (Y): CB 38.832 38.832 37.328 1.504 RESID 48 (Y): H 6.948 6.948 7.627 -0.679 RESID 49 (K): N 124.858 124.858 125.426 -0.568 RESID 49 (K): HA 3.655 3.655 4.236 -0.581 RESID 49 (K): C 178.388 178.388 176.578 1.810 RESID 49 (K): CA 61.018 61.018 55.100 5.918 RESID 49 (K): CB 31.484 31.484 33.965 -2.482 RESID 49 (K): H 8.493 8.493 7.698 0.795 RESID 50 (G): N 117.833 117.833 114.794 3.039 RESID 50 (G): C 175.259 175.259 174.226 1.033 RESID 50 (G): CA 45.495 45.495 45.056 0.439 RESID 50 (G): H 9.509 9.509 8.146 1.363 RESID 51 (S): N 116.413 116.413 115.960 0.453 RESID 51 (S): HA 4.516 4.516 4.371 0.145 RESID 51 (S): C 172.808 172.808 174.902 -2.094 RESID 51 (S): CA 59.043 59.043 58.309 0.733 RESID 51 (S): CB 63.781 63.781 63.800 -0.019 RESID 51 (S): H 8.436 8.436 7.792 0.644 RESID 52 (C): N 115.156 115.156 126.562 -11.406 RESID 52 (C): HA 5.932 5.932 5.121 0.811 RESID 52 (C): C 177.437 177.437 173.752 3.685 RESID 52 (C): CA 55.998 55.998 57.874 -1.876 RESID 52 (C): CB 31.953 31.953 30.319 1.635 RESID 52 (C): H 9.875 9.875 8.527 1.348 RESID 53 (F): N 123.068 123.068 123.336 -0.268 RESID 53 (F): HA 4.899 4.899 4.808 0.091 RESID 53 (F): C 175.886 175.886 175.906 -0.020 RESID 53 (F): CA 58.389 58.389 57.093 1.296 RESID 53 (F): CB 39.535 39.535 38.519 1.016 RESID 53 (F): H 8.732 8.732 8.814 -0.082 RESID 54 (H): N 120.227 120.227 121.082 -0.855 RESID 54 (H): HA 4.763 4.763 4.706 0.057 RESID 54 (H): C 176.409 176.409 175.204 1.205 RESID 54 (H): CA 57.323 57.323 56.522 0.801 RESID 54 (H): CB 31.542 31.542 30.814 0.728 RESID 54 (H): H 7.696 7.696 8.342 -0.646 RESID 55 (R): N 123.202 123.202 121.535 1.667 RESID 55 (R): HA 5.118 5.118 5.424 -0.306 RESID 55 (R): C 174.511 174.511 173.726 0.785 RESID 55 (R): CA 54.913 54.913 54.661 0.252 RESID 55 (R): CB 33.805 33.805 31.430 2.374 RESID 55 (R): H 7.089 7.089 7.098 -0.009 RESID 56 (I): N 126.621 126.621 126.481 0.140 RESID 56 (I): HA 4.659 4.659 4.710 -0.051 RESID 56 (I): C 174.633 174.633 174.022 0.611 RESID 56 (I): CA 61.585 61.585 60.358 1.226 RESID 56 (I): CB 41.452 41.452 42.162 -0.710 RESID 56 (I): H 9.201 9.201 8.265 0.936 RESID 57 (I): N 127.965 127.965 124.593 3.372 RESID 57 (I): HA 5.248 5.248 5.169 0.079 RESID 57 (I): CA 57.685 57.685 57.523 0.162 RESID 57 (I): CB 40.236 40.236 41.441 -1.204 RESID 57 (I): H 8.753 8.753 8.923 -0.170 RESID 58 (P): HA 4.382 4.382 4.508 -0.126 RESID 58 (P): C 178.669 178.669 177.773 0.896 RESID 58 (P): CA 63.086 63.086 63.400 -0.314 RESID 58 (P): CB 31.996 31.996 31.983 0.013 RESID 59 (G): N 114.176 114.176 111.339 2.837 RESID 59 (G): C 173.281 173.281 173.627 -0.346 RESID 59 (G): CA 45.259 45.259 46.144 -0.885 RESID 59 (G): H 9.752 9.752 8.784 0.968 RESID 60 (F): N 119.241 119.241 118.283 0.958 RESID 60 (F): HA 5.153 5.153 5.049 0.104 RESID 60 (F): C 174.401 174.401 173.166 1.235 RESID 60 (F): CA 56.867 56.867 57.531 -0.663 RESID 60 (F): CB 39.954 39.954 41.973 -2.019 RESID 60 (F): H 8.196 8.196 7.671 0.525 RESID 61 (M): N 111.262 111.262 117.012 -5.750 RESID 61 (M): HA 5.369 5.369 4.818 0.551 RESID 61 (M): C 175.163 175.163 172.979 2.184 RESID 61 (M): CA 55.062 55.062 54.922 0.140 RESID 61 (M): CB 35.010 35.010 36.051 -1.041 RESID 61 (M): H 8.128 8.128 8.348 -0.220 RESID 62 (C): N 114.848 114.848 122.100 -7.252 RESID 62 (C): HA 4.941 4.941 4.892 0.049 RESID 62 (C): C 174.075 174.075 173.279 0.796 RESID 62 (C): CA 57.485 57.485 56.509 0.976 RESID 62 (C): CB 30.392 30.392 28.855 1.536 RESID 62 (C): H 8.501 8.501 8.825 -0.324 RESID 63 (Q): N 126.854 126.854 126.847 0.007 RESID 63 (Q): HA 5.410 5.410 4.795 0.615 RESID 63 (Q): C 175.024 175.024 174.885 0.139 RESID 63 (Q): CA 54.691 54.691 54.196 0.495 RESID 63 (Q): CB 30.529 30.529 31.184 -0.655 RESID 63 (Q): H 9.671 9.671 8.759 0.912 RESID 64 (G): N 110.745 110.745 110.772 -0.027 RESID 64 (G): C 174.113 174.113 172.798 1.315 RESID 64 (G): CA 44.788 44.788 42.766 2.022 RESID 64 (G): H 7.401 7.401 8.086 -0.685 RESID 65 (G): N 105.815 105.815 106.444 -0.629 RESID 65 (G): C 176.175 176.175 173.750 2.425 RESID 65 (G): CA 46.659 46.659 45.138 1.521 RESID 65 (G): H 9.265 9.265 7.675 1.590 RESID 66 (D): N 123.911 123.911 121.605 2.306 RESID 66 (D): HA 4.337 4.337 4.867 -0.530 RESID 66 (D): C 177.105 177.105 175.491 1.614 RESID 66 (D): CA 51.592 51.592 53.305 -1.713 RESID 66 (D): CB 38.926 38.926 42.121 -3.195 RESID 66 (D): H 9.950 9.950 8.055 1.895 RESID 67 (F): N 116.285 116.285 119.542 -3.257 RESID 67 (F): HA 4.655 4.655 4.470 0.185 RESID 67 (F): C 175.240 175.240 175.555 -0.315 RESID 67 (F): CA 55.683 55.683 60.256 -4.573 RESID 67 (F): CB 39.480 39.480 40.101 -0.621 RESID 67 (F): H 6.660 6.660 7.625 -0.965 RESID 68 (T): N 109.280 109.280 116.828 -7.548 RESID 68 (T): HA 4.692 4.692 4.062 0.630 RESID 68 (T): C 176.514 176.514 173.130 3.384 RESID 68 (T): CA 61.962 61.962 62.302 -0.340 RESID 68 (T): CB 68.922 68.922 68.407 0.514 RESID 68 (T): H 7.400 7.400 7.589 -0.189 RESID 69 (R): N 122.125 122.125 123.014 -0.889 RESID 69 (R): HA 4.421 4.421 3.735 0.686 RESID 69 (R): CA 55.265 55.265 56.715 -1.450 RESID 69 (R): CB 31.727 31.727 28.091 3.636 RESID 69 (R): H 8.719 8.719 8.487 0.232 RESID 70 (H): N 111.574 111.574 117.642 -6.068 RESID 70 (H): HA 4.451 4.451 4.576 -0.125 RESID 70 (H): C 175.306 175.306 175.360 -0.054 RESID 70 (H): CA 57.193 57.193 54.332 2.861 RESID 70 (H): CB 28.587 28.587 28.300 0.287 RESID 70 (H): H 6.865 6.865 8.463 -1.598 RESID 71 (N): N 112.710 112.710 120.008 -7.298 RESID 71 (N): HA 4.673 4.673 4.603 0.070 RESID 71 (N): C 176.752 176.752 175.182 1.570 RESID 71 (N): CA 52.366 52.366 52.211 0.155 RESID 71 (N): CB 39.036 39.036 36.367 2.669 RESID 71 (N): H 7.594 7.594 7.704 -0.110 RESID 72 (G): N 110.452 110.452 107.190 3.262 RESID 72 (G): C 176.669 176.669 174.863 1.806 RESID 72 (G): CA 44.887 44.887 46.135 -1.248 RESID 72 (G): H 9.642 9.642 7.873 1.769 RESID 73 (T): N 112.024 112.024 116.104 -4.080 RESID 73 (T): HA 4.541 4.541 4.235 0.306 RESID 73 (T): C 176.905 176.905 174.774 2.131 RESID 73 (T): CA 62.235 62.235 64.098 -1.863 RESID 73 (T): CB 70.677 70.677 70.091 0.586 RESID 73 (T): H 7.967 7.967 7.432 0.535 RESID 74 (G): N 113.872 113.872 108.432 5.440 RESID 74 (G): C 176.149 176.149 173.969 2.180 RESID 74 (G): CA 45.126 45.126 45.886 -0.761 RESID 74 (G): H 8.711 8.711 8.293 0.419 RESID 75 (G): N 109.032 109.032 106.017 3.015 RESID 75 (G): C 173.012 173.012 173.873 -0.861 RESID 75 (G): CA 43.371 43.371 44.302 -0.931 RESID 75 (G): H 8.117 8.117 7.411 0.706 RESID 76 (K): N 115.705 115.705 119.806 -4.101 RESID 76 (K): HA 4.623 4.623 4.390 0.233 RESID 76 (K): C 173.512 173.512 176.672 -3.160 RESID 76 (K): CA 55.975 55.975 56.620 -0.645 RESID 76 (K): CB 34.648 34.648 33.043 1.605 RESID 76 (K): H 7.034 7.034 7.702 -0.668 RESID 77 (S): N 114.354 114.354 114.924 -0.570 RESID 77 (S): HA 5.240 5.240 4.934 0.306 RESID 77 (S): C 176.746 176.746 176.710 0.036 RESID 77 (S): CA 57.077 57.077 57.521 -0.444 RESID 77 (S): CB 69.863 69.863 65.697 4.166 RESID 77 (S): H 7.793 7.793 8.253 -0.460 RESID 78 (I): N 111.394 111.394 116.601 -5.207 RESID 78 (I): HA 4.208 4.208 4.299 -0.091 RESID 78 (I): C 176.973 176.973 175.444 1.529 RESID 78 (I): CA 63.675 63.675 63.301 0.374 RESID 78 (I): CB 37.434 37.434 37.880 -0.446 RESID 78 (I): H 8.584 8.584 8.832 -0.248 RESID 79 (Y): N 120.757 120.757 119.186 1.571 RESID 79 (Y): HA 4.718 4.718 4.572 0.146 RESID 79 (Y): C 176.316 176.316 176.056 0.260 RESID 79 (Y): CA 56.216 56.216 58.007 -1.791 RESID 79 (Y): CB 38.891 38.891 37.879 1.012 RESID 79 (Y): H 8.058 8.058 7.970 0.088 RESID 80 (G): N 106.521 106.521 108.072 -1.551 RESID 80 (G): CA 46.021 46.021 45.550 0.471 RESID 80 (G): H 7.152 7.152 7.552 -0.400 RESID 81 (E): N 122.638 122.638 125.919 -3.281 RESID 81 (E): HA 4.008 4.008 4.114 -0.106 RESID 81 (E): C 176.729 176.729 176.449 0.280 RESID 81 (E): CA 60.602 60.602 58.675 1.927 RESID 81 (E): CB 29.927 29.927 30.117 -0.190 RESID 81 (E): H 8.884 8.884 8.839 0.045 RESID 82 (K): N 112.369 112.369 113.317 -0.948 RESID 82 (K): HA 5.577 5.577 4.615 0.962 RESID 82 (K): C 176.495 176.495 174.880 1.615 RESID 82 (K): CA 53.906 53.906 55.599 -1.694 RESID 82 (K): CB 36.614 36.614 34.965 1.649 RESID 82 (K): H 7.845 7.845 7.716 0.129 RESID 83 (F): N 116.638 116.638 114.250 2.388 RESID 83 (F): HA 5.000 5.000 4.939 0.061 RESID 83 (F): C 174.501 174.501 172.799 1.702 RESID 83 (F): CA 56.032 56.032 56.309 -0.278 RESID 83 (F): CB 41.258 41.258 41.551 -0.293 RESID 83 (F): H 9.184 9.184 8.811 0.373 RESID 84 (E): N 119.642 119.642 118.486 1.156 RESID 84 (E): HA 3.862 3.862 4.432 -0.570 RESID 84 (E): C 177.248 177.248 175.142 2.106 RESID 84 (E): CA 56.452 56.452 54.685 1.767 RESID 84 (E): CB 29.329 29.329 31.135 -1.806 RESID 84 (E): H 9.294 9.294 8.314 0.980 RESID 85 (D): N 118.870 118.870 122.265 -3.395 RESID 85 (D): HA 4.285 4.285 4.680 -0.395 RESID 85 (D): C 177.100 177.100 175.889 1.211 RESID 85 (D): CA 54.486 54.486 55.245 -0.758 RESID 85 (D): CB 40.954 40.954 41.668 -0.714 RESID 85 (D): H 8.609 8.609 8.337 0.272 RESID 86 (E): N 131.636 131.636 125.695 5.941 RESID 86 (E): HA 3.851 3.851 4.182 -0.331 RESID 86 (E): C 177.266 177.266 175.463 1.803 RESID 86 (E): CA 60.354 60.354 57.521 2.833 RESID 86 (E): CB 31.877 31.877 30.651 1.226 RESID 86 (E): H 9.474 9.474 9.041 0.433 RESID 87 (N): N 106.916 106.916 114.551 -7.635 RESID 87 (N): HA 4.187 4.187 4.310 -0.123 RESID 87 (N): C 171.751 171.751 174.244 -2.493 RESID 87 (N): CA 52.828 52.828 52.116 0.712 RESID 87 (N): CB 39.490 39.490 39.072 0.418 RESID 87 (N): H 7.084 7.084 7.856 -0.772 RESID 88 (F): N 113.116 113.116 120.098 -6.982 RESID 88 (F): HA 5.964 5.964 4.845 1.119 RESID 88 (F): C 178.688 178.688 175.332 3.356 RESID 88 (F): CA 55.847 55.847 56.385 -0.538 RESID 88 (F): CB 38.876 38.876 36.970 1.906 RESID 88 (F): H 8.356 8.356 8.397 -0.041 RESID 89 (I): N 119.794 119.794 119.944 -0.150 RESID 89 (I): HA 3.726 3.726 3.941 -0.215 RESID 89 (I): C 178.596 178.596 176.526 2.070 RESID 89 (I): CA 64.996 64.996 62.983 2.013 RESID 89 (I): CB 39.000 39.000 38.356 0.644 RESID 89 (I): H 8.314 8.314 7.541 0.773 RESID 90 (L): N 117.361 117.361 118.587 -1.226 RESID 90 (L): HA 4.516 4.516 4.554 -0.038 RESID 90 (L): C 177.345 177.345 175.743 1.602 RESID 90 (L): CA 54.196 54.196 53.982 0.214 RESID 90 (L): CB 42.100 42.100 43.356 -1.256 RESID 90 (L): H 7.777 7.777 7.867 -0.090 RESID 91 (K): N 119.096 119.096 116.538 2.558 RESID 91 (K): HA 4.635 4.635 4.566 0.069 RESID 91 (K): C 177.296 177.296 175.866 1.430 RESID 91 (K): CA 54.689 54.689 55.383 -0.694 RESID 91 (K): CB 34.841 34.841 34.452 0.389 RESID 91 (K): H 8.086 8.086 7.954 0.132 RESID 92 (H): N 122.578 122.578 119.347 3.231 RESID 92 (H): HA 4.408 4.408 4.675 -0.267 RESID 92 (H): C 178.794 178.794 174.716 4.078 RESID 92 (H): CA 56.886 56.886 55.778 1.108 RESID 92 (H): CB 26.041 26.041 29.230 -3.189 RESID 92 (H): H 10.736 10.736 9.076 1.660 RESID 93 (T): N 110.479 110.479 116.208 -5.729 RESID 93 (T): HA 4.056 4.056 4.281 -0.225 RESID 93 (T): C 176.456 176.456 173.942 2.514 RESID 93 (T): CA 63.324 63.324 62.069 1.255 RESID 93 (T): CB 69.416 69.416 67.211 2.205 RESID 93 (T): H 7.315 7.315 7.631 -0.316 RESID 94 (G): N 107.272 107.272 113.266 -5.994 RESID 94 (G): C 178.117 178.117 171.638 6.479 RESID 94 (G): H 7.530 7.530 7.571 -0.041 RESID 95 (P): HA 3.856 3.856 4.474 -0.618 RESID 95 (P): CA 62.687 62.687 62.411 0.276 RESID 95 (P): CB 32.137 32.137 32.513 -0.376 RESID 96 (G): N 110.210 110.210 109.930 0.280 RESID 96 (G): C 174.025 174.025 174.709 -0.684 RESID 96 (G): CA 45.068 45.068 45.292 -0.224 RESID 96 (G): H 9.305 9.305 8.826 0.479 RESID 97 (I): N 121.517 121.517 121.496 0.021 RESID 97 (I): HA 4.173 4.173 4.165 0.008 RESID 97 (I): C 174.196 174.196 174.709 -0.513 RESID 97 (I): CA 59.398 59.398 59.678 -0.280 RESID 97 (I): CB 37.922 37.922 35.866 2.056 RESID 97 (I): H 6.826 6.826 7.597 -0.771 RESID 98 (L): N 128.948 128.948 131.773 -2.825 RESID 98 (L): HA 5.010 5.010 4.854 0.156 RESID 98 (L): C 175.316 175.316 174.811 0.505 RESID 98 (L): CA 53.350 53.350 53.446 -0.096 RESID 98 (L): CB 43.813 43.813 43.338 0.475 RESID 98 (L): H 7.907 7.907 8.070 -0.163 RESID 99 (S): N 118.834 118.834 121.541 -2.707 RESID 99 (S): HA 5.346 5.346 4.807 0.539 RESID 99 (S): C 175.732 175.732 173.032 2.700 RESID 99 (S): CA 55.011 55.011 56.667 -1.656 RESID 99 (S): CB 65.370 65.370 66.465 -1.095 RESID 99 (S): H 8.307 8.307 8.442 -0.135 RESID 100 (M): N 123.079 123.079 122.964 0.115 RESID 100 (M): HA 5.338 5.338 4.681 0.657 RESID 100 (M): C 178.920 178.920 175.362 3.558 RESID 100 (M): CA 53.853 53.853 56.109 -2.256 RESID 100 (M): H 8.563 8.563 9.336 -0.773 RESID 101 (A): N 126.225 126.225 125.282 0.943 RESID 101 (A): HA 4.362 4.362 4.684 -0.322 RESID 101 (A): C 176.471 176.471 176.450 0.021 RESID 101 (A): CA 51.743 51.743 52.446 -0.702 RESID 101 (A): CB 19.619 19.619 19.989 -0.370 RESID 101 (A): H 8.114 8.114 8.376 -0.262 RESID 102 (N): N 113.398 113.398 115.557 -2.159 RESID 102 (N): HA 4.647 4.647 4.774 -0.127 RESID 102 (N): C 174.740 174.740 173.765 0.975 RESID 102 (N): CA 54.102 54.102 52.497 1.605 RESID 102 (N): CB 40.597 40.597 40.058 0.539 RESID 102 (N): H 8.062 8.062 8.222 -0.160 RESID 103 (A): N 123.487 123.487 121.599 1.888 RESID 103 (A): HA 4.868 4.868 4.504 0.364 RESID 103 (A): C 177.823 177.823 176.362 1.461 RESID 103 (A): CA 50.380 50.380 52.175 -1.795 RESID 103 (A): CB 19.295 19.295 19.421 -0.126 RESID 103 (A): H 8.822 8.822 8.572 0.250 RESID 104 (G): N 109.271 109.271 107.318 1.953 RESID 104 (G): CA 43.559 43.559 44.753 -1.194 RESID 104 (G): H 8.181 8.181 7.588 0.593 RESID 105 (P): HA 4.385 4.385 4.716 -0.331 RESID 105 (P): C 177.209 177.209 177.310 -0.101 RESID 105 (P): CA 63.976 63.976 62.965 1.011 RESID 105 (P): CB 32.136 32.136 32.078 0.058 RESID 106 (N): N 119.146 119.146 118.001 1.145 RESID 106 (N): HA 4.052 4.052 4.445 -0.393 RESID 106 (N): C 175.857 175.857 174.742 1.115 RESID 106 (N): CA 54.279 54.279 54.972 -0.693 RESID 106 (N): CB 37.248 37.248 38.006 -0.758 RESID 106 (N): H 8.912 8.912 9.166 -0.254 RESID 107 (T): N 110.101 110.101 111.874 -1.773 RESID 107 (T): HA 4.493 4.493 4.366 0.127 RESID 107 (T): C 174.713 174.713 173.370 1.343 RESID 107 (T): CA 60.294 60.294 62.450 -2.155 RESID 107 (T): CB 69.030 69.030 69.507 -0.477 RESID 107 (T): H 10.191 10.191 7.613 2.578 RESID 108 (N): N 120.592 120.592 119.924 0.668 RESID 108 (N): HA 4.210 4.210 4.666 -0.456 RESID 108 (N): C 175.078 175.078 174.871 0.207 RESID 108 (N): CA 55.287 55.287 52.380 2.907 RESID 108 (N): CB 39.036 39.036 39.268 -0.232 RESID 108 (N): H 7.410 7.410 7.337 0.073 RESID 109 (G): N 110.835 110.835 111.501 -0.666 RESID 109 (G): C 172.087 172.087 173.012 -0.925 RESID 109 (G): CA 45.940 45.940 45.311 0.629 RESID 109 (G): H 9.192 9.192 8.147 1.045 RESID 110 (S): N 117.149 117.149 116.206 0.943 RESID 110 (S): HA 4.751 4.751 4.962 -0.211 RESID 110 (S): C 177.075 177.075 174.228 2.847 RESID 110 (S): CA 57.526 57.526 57.104 0.422 RESID 110 (S): CB 66.180 66.180 65.821 0.359 RESID 110 (S): H 8.793 8.793 7.466 1.327 RESID 111 (Q): N 124.594 124.594 121.071 3.523 RESID 111 (Q): HA 4.225 4.225 4.098 0.127 RESID 111 (Q): C 179.174 179.174 174.866 4.308 RESID 111 (Q): CA 58.144 58.144 57.728 0.416 RESID 111 (Q): CB 31.558 31.558 28.790 2.768 RESID 111 (Q): H 8.438 8.438 8.700 -0.262 RESID 112 (F): N 118.008 118.008 113.579 4.429 RESID 112 (F): HA 5.806 5.806 5.207 0.599 RESID 112 (F): C 172.840 172.840 173.191 -0.351 RESID 112 (F): CA 55.584 55.584 55.837 -0.253 RESID 112 (F): CB 43.323 43.323 42.096 1.226 RESID 112 (F): H 8.120 8.120 8.001 0.119 RESID 113 (F): N 116.406 116.406 116.850 -0.444 RESID 113 (F): HA 5.739 5.739 5.240 0.499 RESID 113 (F): C 175.349 175.349 173.511 1.838 RESID 113 (F): CA 54.684 54.684 55.378 -0.694 RESID 113 (F): CB 42.825 42.825 42.272 0.553 RESID 113 (F): H 9.832 9.832 8.838 0.994 RESID 114 (I): N 118.683 118.683 121.674 -2.991 RESID 114 (I): HA 4.842 4.842 4.531 0.311 RESID 114 (I): C 178.414 178.414 175.790 2.624 RESID 114 (I): CA 60.265 60.265 60.006 0.259 RESID 114 (I): CB 40.466 40.466 38.779 1.687 RESID 114 (I): H 9.156 9.156 8.929 0.227 RESID 115 (C): N 125.524 125.524 128.681 -3.157 RESID 115 (C): HA 4.808 4.808 4.491 0.317 RESID 115 (C): C 177.658 177.658 176.127 1.531 RESID 115 (C): CA 60.803 60.803 59.719 1.084 RESID 115 (C): CB 28.723 28.723 26.010 2.713 RESID 115 (C): H 9.616 9.616 8.839 0.777 RESID 116 (T): N 115.801 115.801 118.837 -3.036 RESID 116 (T): HA 4.380 4.380 4.181 0.199 RESID 116 (T): C 178.496 178.496 174.740 3.756 RESID 116 (T): CA 60.844 60.844 63.974 -3.130 RESID 116 (T): CB 66.730 66.730 69.062 -2.332 RESID 116 (T): H 8.990 8.990 8.393 0.597 RESID 117 (A): N 122.356 122.356 123.801 -1.445 RESID 117 (A): HA 4.420 4.420 4.678 -0.258 RESID 117 (A): C 176.114 176.114 175.556 0.558 RESID 117 (A): CA 50.668 50.668 50.431 0.236 RESID 117 (A): CB 22.795 22.795 20.926 1.869 RESID 117 (A): H 7.641 7.641 7.568 0.073 RESID 118 (K): N 119.855 119.855 118.594 1.261 RESID 118 (K): HA 3.840 3.840 4.434 -0.594 RESID 118 (K): C 177.211 177.211 176.166 1.045 RESID 118 (K): CA 57.913 57.913 55.912 2.001 RESID 118 (K): CB 32.708 32.708 30.659 2.049 RESID 118 (K): H 8.693 8.693 8.542 0.151 RESID 119 (T): N 119.004 119.004 115.754 3.250 RESID 119 (T): HA 3.730 3.730 3.492 0.238 RESID 119 (T): C 177.928 177.928 174.935 2.993 RESID 119 (T): CA 57.301 57.301 60.619 -3.318 RESID 119 (T): CB 68.717 68.717 67.946 0.771 RESID 119 (T): H 7.373 7.373 8.139 -0.766 RESID 120 (E): N 124.713 124.713 124.776 -0.063 RESID 120 (E): HA 4.162 4.162 4.153 0.009 RESID 120 (E): C 178.190 178.190 177.598 0.592 RESID 120 (E): CA 59.334 59.334 58.163 1.171 RESID 120 (E): CB 29.322 29.322 29.388 -0.066 RESID 120 (E): H 9.139 9.139 7.790 1.349 RESID 121 (W): N 117.782 117.782 117.605 0.177 RESID 121 (W): HA 4.716 4.716 4.607 0.109 RESID 121 (W): C 177.244 177.244 176.367 0.877 RESID 121 (W): CA 59.748 59.748 56.814 2.934 RESID 121 (W): CB 26.947 26.947 28.835 -1.888 RESID 121 (W): H 7.297 7.297 7.592 -0.295 RESID 122 (L): N 119.806 119.806 118.662 1.144 RESID 122 (L): HA 4.315 4.315 4.236 0.079 RESID 122 (L): C 173.304 173.304 176.560 -3.256 RESID 122 (L): CA 54.543 54.543 54.469 0.074 RESID 122 (L): CB 39.075 39.075 40.133 -1.058 RESID 122 (L): H 7.037 7.037 6.774 0.263 RESID 123 (D): N 122.205 122.205 120.664 1.541 RESID 123 (D): HA 5.222 5.222 4.571 0.651 RESID 123 (D): C 179.276 179.276 177.060 2.216 RESID 123 (D): CA 55.889 55.889 55.340 0.549 RESID 123 (D): CB 39.517 39.517 41.919 -2.402 RESID 123 (D): H 7.643 7.643 7.387 0.256 RESID 124 (G): N 111.205 111.205 108.990 2.215 RESID 124 (G): C 173.148 173.148 173.932 -0.784 RESID 124 (G): CA 45.114 45.114 45.908 -0.794 RESID 124 (G): H 9.550 9.550 8.579 0.971 RESID 125 (K): N 115.408 115.408 119.895 -4.487 RESID 125 (K): HA 4.173 4.173 4.441 -0.268 RESID 125 (K): C 176.351 176.351 175.673 0.678 RESID 125 (K): CA 56.341 56.341 54.650 1.691 RESID 125 (K): CB 35.504 35.504 34.886 0.618 RESID 125 (K): H 7.765 7.765 7.398 0.367 RESID 126 (H): N 119.526 119.526 116.000 3.526 RESID 126 (H): HA 4.863 4.863 4.746 0.117 RESID 126 (H): C 174.784 174.784 175.655 -0.871 RESID 126 (H): CA 54.923 54.923 56.136 -1.213 RESID 126 (H): CB 31.675 31.675 30.292 1.383 RESID 126 (H): H 7.600 7.600 8.697 -1.097 RESID 127 (V): N 125.009 125.009 121.071 3.938 RESID 127 (V): HA 4.307 4.307 4.072 0.235 RESID 127 (V): C 176.442 176.442 175.714 0.728 RESID 127 (V): CA 63.893 63.893 63.458 0.435 RESID 127 (V): CB 33.553 33.553 32.255 1.298 RESID 127 (V): H 8.523 8.523 8.173 0.350 RESID 128 (V): N 133.065 133.065 122.467 10.598 RESID 128 (V): HA 4.176 4.176 3.883 0.293 RESID 128 (V): C 176.113 176.113 175.780 0.333 RESID 128 (V): CA 63.172 63.172 62.894 0.278 RESID 128 (V): CB 31.612 31.612 32.485 -0.873 RESID 128 (V): H 9.474 9.474 8.086 1.388 RESID 129 (F): N 117.892 117.892 116.433 1.459 RESID 129 (F): HA 5.308 5.308 4.953 0.355 RESID 129 (F): C 173.725 173.725 174.309 -0.584 RESID 129 (F): CA 55.969 55.969 57.185 -1.216 RESID 129 (F): CB 42.581 42.581 40.796 1.785 RESID 129 (F): H 8.138 8.138 8.017 0.121 RESID 130 (G): N 110.747 110.747 106.434 4.313 RESID 130 (G): C 171.591 171.591 172.066 -0.475 RESID 130 (G): CA 46.505 46.505 43.236 3.269 RESID 130 (G): H 7.356 7.356 7.286 0.070 RESID 131 (K): N 115.453 115.453 121.420 -5.967 RESID 131 (K): HA 5.246 5.246 5.051 0.195 RESID 131 (K): C 176.109 176.109 175.863 0.246 RESID 131 (K): CA 54.887 54.887 55.296 -0.409 RESID 131 (K): CB 36.077 36.077 36.469 -0.393 RESID 131 (K): H 8.390 8.390 8.006 0.384 RESID 132 (V): N 124.311 124.311 128.807 -4.496 RESID 132 (V): HA 3.955 3.955 3.835 0.120 RESID 132 (V): C 176.489 176.489 176.627 -0.138 RESID 132 (V): CA 64.284 64.284 63.631 0.653 RESID 132 (V): CB 32.709 32.709 29.666 3.043 RESID 132 (V): H 9.071 9.071 8.854 0.217 RESID 133 (K): N 131.670 131.670 126.925 4.745 RESID 133 (K): HA 4.483 4.483 4.283 0.200 RESID 133 (K): C 176.283 176.283 176.802 -0.519 RESID 133 (K): CA 56.978 56.978 57.046 -0.068 RESID 133 (K): CB 34.028 34.028 33.368 0.660 RESID 133 (K): H 9.494 9.494 8.369 1.125 RESID 134 (E): N 118.417 118.417 118.307 0.110 RESID 134 (E): HA 4.639 4.639 4.464 0.175 RESID 134 (E): C 175.925 175.925 175.357 0.568 RESID 134 (E): CA 55.235 55.235 55.411 -0.176 RESID 134 (E): CB 32.909 32.909 32.881 0.028 RESID 134 (E): H 7.571 7.571 7.989 -0.418 RESID 135 (G): N 108.109 108.109 108.863 -0.754 RESID 135 (G): C 178.060 178.060 174.903 3.157 RESID 135 (G): CA 46.195 46.195 45.892 0.304 RESID 135 (G): H 8.695 8.695 8.591 0.104 RESID 136 (M): N 122.582 122.582 119.283 3.299 RESID 136 (M): HA 4.496 4.496 4.096 0.400 RESID 136 (M): C 178.649 178.649 176.817 1.832 RESID 136 (M): CA 56.829 56.829 55.801 1.028 RESID 136 (M): CB 30.215 30.215 32.299 -2.084 RESID 136 (M): H 8.854 8.854 8.295 0.559 RESID 137 (N): N 114.457 114.457 117.742 -3.285 RESID 137 (N): HA 4.504 4.504 4.444 0.060 RESID 137 (N): C 178.441 178.441 177.574 0.867 RESID 137 (N): CA 55.819 55.819 56.469 -0.650 RESID 137 (N): CB 36.016 36.016 37.844 -1.828 RESID 137 (N): H 8.932 8.932 8.726 0.206 RESID 138 (I): N 124.190 124.190 119.041 5.149 RESID 138 (I): HA 3.800 3.800 3.893 -0.093 RESID 138 (I): C 178.595 178.595 177.614 0.981 RESID 138 (I): CA 61.581 61.581 62.879 -1.298 RESID 138 (I): CB 34.468 34.468 36.915 -2.447 RESID 138 (I): H 7.686 7.686 7.330 0.356 RESID 139 (V): N 121.912 121.912 120.736 1.176 RESID 139 (V): HA 3.879 3.879 3.647 0.232 RESID 139 (V): C 179.051 179.051 178.563 0.488 RESID 139 (V): CA 66.206 66.206 66.439 -0.232 RESID 139 (V): CB 31.195 31.195 30.688 0.507 RESID 139 (V): H 7.286 7.286 7.570 -0.284 RESID 140 (E): N 117.357 117.357 118.894 -1.537 RESID 140 (E): HA 4.095 4.095 4.082 0.013 RESID 140 (E): C 180.486 180.486 178.787 1.699 RESID 140 (E): CA 59.336 59.336 58.886 0.450 RESID 140 (E): CB 30.199 30.199 29.363 0.836 RESID 140 (E): H 8.309 8.309 8.081 0.228 RESID 141 (A): N 121.133 121.133 121.859 -0.726 RESID 141 (A): HA 4.118 4.118 4.068 0.050 RESID 141 (A): C 181.524 181.524 179.883 1.641 RESID 141 (A): CA 54.771 54.771 54.875 -0.104 RESID 141 (A): CB 18.207 18.207 18.505 -0.298 RESID 141 (A): H 7.539 7.539 7.727 -0.188 RESID 142 (M): N 117.513 117.513 116.376 1.137 RESID 142 (M): HA 3.993 3.993 4.587 -0.594 RESID 142 (M): C 178.862 178.862 178.296 0.566 RESID 142 (M): CA 59.678 59.678 58.528 1.150 RESID 142 (M): CB 33.723 33.723 32.252 1.471 RESID 142 (M): H 8.284 8.284 8.159 0.125 RESID 143 (E): N 116.365 116.365 121.104 -4.739 RESID 143 (E): HA 3.772 3.772 3.997 -0.225 RESID 143 (E): C 179.051 179.051 178.711 0.340 RESID 143 (E): CA 59.345 59.345 59.623 -0.278 RESID 143 (E): CB 30.470 30.470 29.329 1.141 RESID 143 (E): H 7.853 7.853 8.157 -0.304 RESID 144 (R): N 114.753 114.753 116.891 -2.138 RESID 144 (R): HA 3.978 3.978 4.048 -0.070 RESID 144 (R): C 178.222 178.222 177.660 0.562 RESID 144 (R): CA 57.669 57.669 57.914 -0.245 RESID 144 (R): CB 29.523 29.523 30.017 -0.494 RESID 144 (R): H 7.082 7.082 7.299 -0.217 RESID 145 (F): N 115.388 115.388 116.624 -1.236 RESID 145 (F): HA 4.851 4.851 4.535 0.316 RESID 145 (F): C 176.868 176.868 175.306 1.562 RESID 145 (F): CA 57.717 57.717 58.694 -0.977 RESID 145 (F): CB 38.998 38.998 38.844 0.154 RESID 145 (F): H 7.651 7.651 7.301 0.350 RESID 146 (G): N 104.842 104.842 106.388 -1.546 RESID 146 (G): C 172.946 172.946 173.452 -0.506 RESID 146 (G): CA 44.065 44.065 44.203 -0.138 RESID 146 (G): H 7.551 7.551 7.531 0.020 RESID 147 (S): N 110.079 110.079 113.204 -3.125 RESID 147 (S): HA 4.813 4.813 4.904 -0.091 RESID 147 (S): C 176.384 176.384 174.704 1.680 RESID 147 (S): CA 58.165 58.165 56.725 1.440 RESID 147 (S): CB 65.804 65.804 67.029 -1.226 RESID 147 (S): H 8.229 8.229 8.113 0.116 RESID 148 (R): N 120.299 120.299 121.339 -1.040 RESID 148 (R): HA 4.221 4.221 4.113 0.108 RESID 148 (R): C 177.709 177.709 177.201 0.508 RESID 148 (R): CA 59.810 59.810 58.929 0.881 RESID 148 (R): CB 29.896 29.896 29.875 0.021 RESID 148 (R): H 8.850 8.850 8.660 0.190 RESID 149 (N): N 111.689 111.689 113.798 -2.109 RESID 149 (N): HA 4.901 4.901 4.611 0.290 RESID 149 (N): C 177.708 177.708 175.980 1.728 RESID 149 (N): CA 52.305 52.305 53.343 -1.038 RESID 149 (N): CB 38.477 38.477 37.977 0.500 RESID 149 (N): H 7.891 7.891 8.058 -0.167 RESID 150 (G): N 110.138 110.138 107.489 2.649 RESID 150 (G): C 174.368 174.368 173.462 0.906 RESID 150 (G): CA 45.257 45.257 44.803 0.454 RESID 150 (G): H 8.087 8.087 7.948 0.139 RESID 151 (K): N 119.859 119.859 123.360 -3.501 RESID 151 (K): HA 4.466 4.466 4.371 0.095 RESID 151 (K): C 179.533 179.533 175.909 3.624 RESID 151 (K): CA 57.088 57.088 56.556 0.532 RESID 151 (K): CB 32.435 32.435 33.382 -0.947 RESID 151 (K): H 7.534 7.534 7.831 -0.297 RESID 152 (T): N 116.442 116.442 117.612 -1.170 RESID 152 (T): HA 5.579 5.579 4.908 0.671 RESID 152 (T): C 176.969 176.969 175.105 1.864 RESID 152 (T): CA 60.097 60.097 60.478 -0.381 RESID 152 (T): CB 71.324 71.324 69.801 1.523 RESID 152 (T): H 8.837 8.837 8.313 0.524 RESID 153 (S): N 117.113 117.113 120.427 -3.314 RESID 153 (S): HA 4.574 4.574 4.359 0.215 RESID 153 (S): C 175.737 175.737 173.874 1.863 RESID 153 (S): CA 58.222 58.222 59.836 -1.614 RESID 153 (S): CB 63.922 63.922 63.632 0.290 RESID 153 (S): H 9.424 9.424 8.871 0.553 RESID 154 (K): N 119.347 119.347 120.127 -0.780 RESID 154 (K): HA 4.594 4.594 4.570 0.024 RESID 154 (K): C 175.436 175.436 175.230 0.206 RESID 154 (K): CA 54.578 54.578 53.936 0.642 RESID 154 (K): CB 38.443 38.443 34.348 4.095 RESID 154 (K): H 7.566 7.566 7.605 -0.039 RESID 155 (K): N 121.869 121.869 125.196 -3.327 RESID 155 (K): HA 4.348 4.348 4.396 -0.048 RESID 155 (K): C 176.946 176.946 175.848 1.098 RESID 155 (K): CA 56.325 56.325 56.077 0.249 RESID 155 (K): CB 32.136 32.136 31.965 0.171 RESID 155 (K): H 8.820 8.820 8.511 0.309 RESID 156 (I): N 134.145 134.145 127.360 6.785 RESID 156 (I): HA 5.134 5.134 4.558 0.576 RESID 156 (I): C 177.451 177.451 176.183 1.268 RESID 156 (I): CA 59.538 59.538 60.867 -1.329 RESID 156 (I): CB 37.167 37.167 37.250 -0.083 RESID 156 (I): H 9.609 9.609 8.153 1.456 RESID 157 (T): N 117.447 117.447 118.289 -0.842 RESID 157 (T): HA 5.311 5.311 5.074 0.237 RESID 157 (T): C 174.572 174.572 174.688 -0.116 RESID 157 (T): CA 59.679 59.679 59.520 0.159 RESID 157 (T): CB 72.708 72.708 71.069 1.639 RESID 157 (T): H 9.281 9.281 8.667 0.614 RESID 158 (I): N 121.950 121.950 124.513 -2.563 RESID 158 (I): HA 4.293 4.293 4.253 0.040 RESID 158 (I): C 175.631 175.631 176.835 -1.204 RESID 158 (I): CA 60.992 60.992 62.060 -1.068 RESID 158 (I): CB 36.826 36.826 36.450 0.376 RESID 158 (I): H 8.624 8.624 8.277 0.347 RESID 159 (A): N 132.727 132.727 131.080 1.647 RESID 159 (A): HA 4.179 4.179 4.054 0.125 RESID 159 (A): C 179.489 179.489 176.838 2.651 RESID 159 (A): CA 54.243 54.243 54.441 -0.198 RESID 159 (A): CB 18.804 18.804 19.435 -0.631 RESID 159 (A): H 8.910 8.910 8.616 0.294 RESID 160 (D): N 111.561 111.561 112.079 -0.518 RESID 160 (D): HA 4.937 4.937 4.928 0.009 RESID 160 (D): C 173.920 173.920 174.415 -0.495 RESID 160 (D): CA 52.873 52.873 53.546 -0.673 RESID 160 (D): CB 43.620 43.620 42.929 0.691 RESID 160 (D): H 8.107 8.107 7.591 0.516 RESID 161 (C): N 116.145 116.145 117.323 -1.178 RESID 161 (C): HA 4.626 4.626 5.752 -1.126 RESID 161 (C): C 173.426 173.426 174.428 -1.002 RESID 161 (C): CA 55.518 55.518 56.183 -0.665 RESID 161 (C): CB 31.463 31.463 32.465 -1.002 RESID 161 (C): H 8.640 8.640 8.675 -0.035 RESID 162 (G): N 104.114 104.114 107.374 -3.260 RESID 162 (G): C 171.116 171.116 173.507 -2.391 RESID 162 (G): CA 45.436 45.436 44.900 0.536 RESID 162 (G): H 6.889 6.889 8.504 -1.615 RESID 163 (Q): N 121.022 121.022 118.962 2.060 RESID 163 (Q): HA 5.150 5.150 4.234 0.916 RESID 163 (Q): C 176.548 176.548 175.705 0.843 RESID 163 (Q): CA 54.794 54.794 55.737 -0.943 RESID 163 (Q): CB 30.765 30.765 29.125 1.640 RESID 163 (Q): H 9.062 9.062 7.997 1.065 RESID 164 (L): N 126.034 126.034 127.840 -1.806 RESID 164 (L): HA 4.641 4.641 4.119 0.522 RESID 164 (L): C 177.108 177.108 175.989 1.119 RESID 164 (L): CA 55.036 55.036 55.412 -0.376 RESID 164 (L): CB 43.560 43.560 40.134 3.426 RESID 164 (L): H 8.639 8.639 8.299 0.340 N HA C CA CB H RESID 3 (N): 5.626 0.495 ----- -1.819 -0.435 0.518 RESID 4 (P): ----- 0.422 0.000 -0.221 0.947 ----- RESID 5 (T): -6.144 0.796 2.385 -1.766 1.278 0.821 RESID 6 (V): -2.165 0.836 0.775 -1.021 2.111 0.454 RESID 7 (F): -7.746 0.574 0.204 0.267 0.617 0.788 RESID 8 (F): -5.867 0.406 2.259 -2.281 -0.699 1.066 RESID 9 (D): 1.708 0.487 1.265 0.938 -1.096 0.581 RESID 10 (I): 0.261 1.026 2.447 -1.356 0.666 0.712 RESID 11 (A): 2.204 0.138 0.565 0.537 -0.140 0.964 RESID 12 (V): -5.304 0.629 1.500 -1.759 2.010 0.461 RESID 13 (D): 4.812 -0.023 0.703 0.257 0.885 0.782 RESID 14 (G): -0.889 ----- 0.183 0.278 ----- 0.303 RESID 15 (E): 0.833 0.210 ----- -0.155 0.850 0.459 RESID 16 (P): ----- -0.065 0.957 1.566 0.778 ----- RESID 17 (L): -0.756 0.404 0.295 -0.440 1.071 0.777 RESID 18 (G): -2.800 ----- -0.517 -0.020 ----- -0.418 RESID 19 (R): 1.947 0.750 0.851 -0.161 0.523 0.017 RESID 20 (V): 3.005 0.284 0.732 -0.598 0.357 0.981 RESID 21 (S): -1.732 0.205 0.898 -1.412 1.678 0.484 RESID 22 (F): -4.337 0.171 0.590 -0.542 0.909 0.162 RESID 23 (E): 2.281 0.168 0.251 0.173 0.023 0.081 RESID 24 (L): -4.375 -0.115 0.950 -2.287 0.539 -0.663 RESID 25 (F): 1.267 0.289 1.995 -2.505 -0.700 -0.433 RESID 26 (A): 4.157 -0.414 -1.036 -0.101 -0.058 0.774 RESID 27 (D): -2.016 -0.273 0.948 -0.728 -1.488 0.421 RESID 28 (K): -0.773 0.178 0.497 -1.289 0.897 -0.062 RESID 29 (V): -1.225 -0.460 ----- -0.225 0.634 0.204 RESID 30 (P): ----- 0.066 3.410 0.935 -0.298 ----- RESID 31 (K): 4.333 0.146 4.195 1.136 0.728 2.051 RESID 32 (T): 10.350 -0.128 2.459 1.246 -0.058 2.106 RESID 33 (A): 1.806 -0.253 0.029 0.989 -0.066 1.330 RESID 34 (E): -1.427 0.550 -0.223 -0.318 -1.224 0.017 RESID 35 (N): -3.156 -0.209 -1.532 0.655 1.471 -0.628 RESID 36 (F): -2.505 -0.018 2.360 0.840 0.907 -0.210 RESID 37 (R): 0.750 -0.126 0.962 0.567 -0.264 0.761 RESID 38 (A): -1.885 -0.288 3.381 0.255 -0.156 0.962 RESID 39 (L): 1.998 -0.093 1.540 -0.612 -0.599 0.269 RESID 40 (S): 5.565 0.011 -0.654 1.406 -0.253 0.067 RESID 41 (T): -3.933 0.292 3.089 -0.998 0.486 0.261 RESID 42 (G): -1.714 ----- 2.796 0.307 ----- -0.024 RESID 43 (E): -2.002 0.096 -0.190 0.497 ----- -0.000 RESID 44 (K): 2.296 0.081 0.798 -0.001 -1.196 1.816 RESID 45 (G): -2.067 ----- -1.451 -1.330 ----- 0.314 RESID 46 (F): -7.143 0.425 -2.963 -3.218 1.271 -1.045 RESID 47 (G): -2.160 ----- -1.964 0.114 ----- -0.100 RESID 48 (Y): -6.549 0.002 3.162 -0.465 1.504 -0.679 RESID 49 (K): -0.568 -0.581 1.810 5.918 -2.482 0.795 RESID 50 (G): 3.039 ----- 1.033 0.439 ----- 1.363 RESID 51 (S): 0.453 0.145 -2.094 0.733 -0.019 0.644 RESID 52 (C): -11.406 0.811 3.685 -1.876 1.635 1.348 RESID 53 (F): -0.268 0.091 -0.020 1.296 1.016 -0.082 RESID 54 (H): -0.855 0.057 1.205 0.801 0.728 -0.646 RESID 55 (R): 1.667 -0.306 0.785 0.252 2.374 -0.009 RESID 56 (I): 0.140 -0.051 0.611 1.226 -0.710 0.936 RESID 57 (I): 3.372 0.079 ----- 0.162 -1.204 -0.170 RESID 58 (P): ----- -0.126 0.896 -0.314 0.013 ----- RESID 59 (G): 2.837 ----- -0.346 -0.885 ----- 0.968 RESID 60 (F): 0.958 0.104 1.235 -0.663 -2.019 0.525 RESID 61 (M): -5.750 0.551 2.184 0.140 -1.041 -0.220 RESID 62 (C): -7.252 0.049 0.796 0.976 1.536 -0.324 RESID 63 (Q): 0.007 0.615 0.139 0.495 -0.655 0.912 RESID 64 (G): -0.027 ----- 1.315 2.022 ----- -0.685 RESID 65 (G): -0.629 ----- 2.425 1.521 ----- 1.590 RESID 66 (D): 2.306 -0.530 1.614 -1.713 -3.195 1.895 RESID 67 (F): -3.257 0.185 -0.315 -4.573 -0.621 -0.965 RESID 68 (T): -7.548 0.630 3.384 -0.340 0.514 -0.189 RESID 69 (R): -0.889 0.686 ----- -1.450 3.636 0.232 RESID 70 (H): -6.068 -0.125 -0.054 2.861 0.287 -1.598 RESID 71 (N): -7.298 0.070 1.570 0.155 2.669 -0.110 RESID 72 (G): 3.262 ----- 1.806 -1.248 ----- 1.769 RESID 73 (T): -4.080 0.306 2.131 -1.863 0.586 0.535 RESID 74 (G): 5.440 ----- 2.180 -0.761 ----- 0.419 RESID 75 (G): 3.015 ----- -0.861 -0.931 ----- 0.706 RESID 76 (K): -4.101 0.233 -3.160 -0.645 1.605 -0.668 RESID 77 (S): -0.570 0.306 0.036 -0.444 4.166 -0.460 RESID 78 (I): -5.207 -0.091 1.529 0.374 -0.446 -0.248 RESID 79 (Y): 1.571 0.146 0.260 -1.791 1.012 0.088 RESID 80 (G): -1.551 ----- ----- 0.471 ----- -0.400 RESID 81 (E): -3.281 -0.106 0.280 1.927 -0.190 0.045 RESID 82 (K): -0.948 0.962 1.615 -1.694 1.649 0.129 RESID 83 (F): 2.388 0.061 1.702 -0.278 -0.293 0.373 RESID 84 (E): 1.156 -0.570 2.106 1.767 -1.806 0.980 RESID 85 (D): -3.395 -0.395 1.211 -0.758 -0.714 0.272 RESID 86 (E): 5.941 -0.331 1.803 2.833 1.226 0.433 RESID 87 (N): -7.635 -0.123 -2.493 0.712 0.418 -0.772 RESID 88 (F): -6.982 1.119 3.356 -0.538 1.906 -0.041 RESID 89 (I): -0.150 -0.215 2.070 2.013 0.644 0.773 RESID 90 (L): -1.226 -0.038 1.602 0.214 -1.256 -0.090 RESID 91 (K): 2.558 0.069 1.430 -0.694 0.389 0.132 RESID 92 (H): 3.231 -0.267 4.078 1.108 -3.189 1.660 RESID 93 (T): -5.729 -0.225 2.514 1.255 2.205 -0.316 RESID 94 (G): -5.994 ----- 6.479 ----- ----- -0.041 RESID 95 (P): ----- -0.618 ----- 0.276 -0.376 ----- RESID 96 (G): 0.280 ----- -0.684 -0.224 ----- 0.479 RESID 97 (I): 0.021 0.008 -0.513 -0.280 2.056 -0.771 RESID 98 (L): -2.825 0.156 0.505 -0.096 0.475 -0.163 RESID 99 (S): -2.707 0.539 2.700 -1.656 -1.095 -0.135 RESID 100 (M): 0.115 0.657 3.558 -2.256 ----- -0.773 RESID 101 (A): 0.943 -0.322 0.021 -0.702 -0.370 -0.262 RESID 102 (N): -2.159 -0.127 0.975 1.605 0.539 -0.160 RESID 103 (A): 1.888 0.364 1.461 -1.795 -0.126 0.250 RESID 104 (G): 1.953 ----- ----- -1.194 ----- 0.593 RESID 105 (P): ----- -0.331 -0.101 1.011 0.058 ----- RESID 106 (N): 1.145 -0.393 1.115 -0.693 -0.758 -0.254 RESID 107 (T): -1.773 0.127 1.343 -2.155 -0.477 2.578 RESID 108 (N): 0.668 -0.456 0.207 2.907 -0.232 0.073 RESID 109 (G): -0.666 ----- -0.925 0.629 ----- 1.045 RESID 110 (S): 0.943 -0.211 2.847 0.422 0.359 1.327 RESID 111 (Q): 3.523 0.127 4.308 0.416 2.768 -0.262 RESID 112 (F): 4.429 0.599 -0.351 -0.253 1.226 0.119 RESID 113 (F): -0.444 0.499 1.838 -0.694 0.553 0.994 RESID 114 (I): -2.991 0.311 2.624 0.259 1.687 0.227 RESID 115 (C): -3.157 0.317 1.531 1.084 2.713 0.777 RESID 116 (T): -3.036 0.199 3.756 -3.130 -2.332 0.597 RESID 117 (A): -1.445 -0.258 0.558 0.236 1.869 0.073 RESID 118 (K): 1.261 -0.594 1.045 2.001 2.049 0.151 RESID 119 (T): 3.250 0.238 2.993 -3.318 0.771 -0.766 RESID 120 (E): -0.063 0.009 0.592 1.171 -0.066 1.349 RESID 121 (W): 0.177 0.109 0.877 2.934 -1.888 -0.295 RESID 122 (L): 1.144 0.079 -3.256 0.074 -1.058 0.263 RESID 123 (D): 1.541 0.651 2.216 0.549 -2.402 0.256 RESID 124 (G): 2.215 ----- -0.784 -0.794 ----- 0.971 RESID 125 (K): -4.487 -0.268 0.678 1.691 0.618 0.367 RESID 126 (H): 3.526 0.117 -0.871 -1.213 1.383 -1.097 RESID 127 (V): 3.938 0.235 0.728 0.435 1.298 0.350 RESID 128 (V): 10.598 0.293 0.333 0.278 -0.873 1.388 RESID 129 (F): 1.459 0.355 -0.584 -1.216 1.785 0.121 RESID 130 (G): 4.313 ----- -0.475 3.269 ----- 0.070 RESID 131 (K): -5.967 0.195 0.246 -0.409 -0.393 0.384 RESID 132 (V): -4.496 0.120 -0.138 0.653 3.043 0.217 RESID 133 (K): 4.745 0.200 -0.519 -0.068 0.660 1.125 RESID 134 (E): 0.110 0.175 0.568 -0.176 0.028 -0.418 RESID 135 (G): -0.754 ----- 3.157 0.304 ----- 0.104 RESID 136 (M): 3.299 0.400 1.832 1.028 -2.084 0.559 RESID 137 (N): -3.285 0.060 0.867 -0.650 -1.828 0.206 RESID 138 (I): 5.149 -0.093 0.981 -1.298 -2.447 0.356 RESID 139 (V): 1.176 0.232 0.488 -0.232 0.507 -0.284 RESID 140 (E): -1.537 0.013 1.699 0.450 0.836 0.228 RESID 141 (A): -0.726 0.050 1.641 -0.104 -0.298 -0.188 RESID 142 (M): 1.137 -0.594 0.566 1.150 1.471 0.125 RESID 143 (E): -4.739 -0.225 0.340 -0.278 1.141 -0.304 RESID 144 (R): -2.138 -0.070 0.562 -0.245 -0.494 -0.217 RESID 145 (F): -1.236 0.316 1.562 -0.977 0.154 0.350 RESID 146 (G): -1.546 ----- -0.506 -0.138 ----- 0.020 RESID 147 (S): -3.125 -0.091 1.680 1.440 -1.226 0.116 RESID 148 (R): -1.040 0.108 0.508 0.881 0.021 0.190 RESID 149 (N): -2.109 0.290 1.728 -1.038 0.500 -0.167 RESID 150 (G): 2.649 ----- 0.906 0.454 ----- 0.139 RESID 151 (K): -3.501 0.095 3.624 0.532 -0.947 -0.297 RESID 152 (T): -1.170 0.671 1.864 -0.381 1.523 0.524 RESID 153 (S): -3.314 0.215 1.863 -1.614 0.290 0.553 RESID 154 (K): -0.780 0.024 0.206 0.642 4.095 -0.039 RESID 155 (K): -3.327 -0.048 1.098 0.249 0.171 0.309 RESID 156 (I): 6.785 0.576 1.268 -1.329 -0.083 1.456 RESID 157 (T): -0.842 0.237 -0.116 0.159 1.639 0.614 RESID 158 (I): -2.563 0.040 -1.204 -1.068 0.376 0.347 RESID 159 (A): 1.647 0.125 2.651 -0.198 -0.631 0.294 RESID 160 (D): -0.518 0.009 -0.495 -0.673 0.691 0.516 RESID 161 (C): -1.178 -1.126 -1.002 -0.665 -1.002 -0.035 RESID 162 (G): -3.260 ----- -2.391 0.536 ----- -1.615 RESID 163 (Q): 2.060 0.916 0.843 -0.943 1.640 1.065 RESID 164 (L): -1.806 0.522 1.119 -0.376 3.426 0.340 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 157 Average Difference: 0.628 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 183 Average Difference: -0.127 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.808 ppm Count: 155 Average Difference: -0.973 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 162 Average Difference: 0.081 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 138 Average Difference: -0.342 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 157 Average Difference: -0.288 +/- 0.686 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 111.261 111.261 122.991 -11.730 RESID 2 (V): HA 4.126 4.126 3.930 0.196 RESID 2 (V): C 176.404 176.404 174.471 1.933 RESID 2 (V): CA 61.417 61.417 62.542 -1.125 RESID 2 (V): CB 33.763 33.763 30.073 3.690 RESID 2 (V): H 8.447 8.447 8.647 -0.200 RESID 3 (N): N 126.056 126.056 124.133 1.923 RESID 3 (N): HA 5.205 5.205 5.556 -0.351 RESID 3 (N): CA 50.987 50.987 50.777 0.210 RESID 3 (N): CB 38.031 38.031 40.266 -2.235 RESID 3 (N): H 8.666 8.666 7.855 0.811 RESID 4 (P): HA 4.818 4.818 4.530 0.288 RESID 4 (P): C 176.242 176.242 175.979 0.263 RESID 4 (P): CA 62.832 62.832 62.493 0.339 RESID 4 (P): CB 33.162 33.162 32.981 0.181 RESID 5 (T): N 115.265 115.265 119.754 -4.489 RESID 5 (T): HA 5.759 5.759 4.952 0.807 RESID 5 (T): C 176.483 176.483 174.187 2.296 RESID 5 (T): CA 60.867 60.867 62.112 -1.245 RESID 5 (T): CB 71.050 71.050 70.167 0.883 RESID 5 (T): H 8.787 8.787 8.043 0.744 RESID 6 (V): N 120.640 120.640 125.392 -4.752 RESID 6 (V): HA 5.379 5.379 4.213 1.166 RESID 6 (V): C 174.710 174.710 174.296 0.414 RESID 6 (V): CA 58.881 58.881 60.958 -2.077 RESID 6 (V): CB 36.180 36.180 33.397 2.783 RESID 6 (V): H 8.805 8.805 8.270 0.535 RESID 7 (F): N 119.359 119.359 126.503 -7.144 RESID 7 (F): HA 5.948 5.948 5.085 0.863 RESID 7 (F): C 173.634 173.634 173.371 0.263 RESID 7 (F): CA 55.925 55.925 56.243 -0.318 RESID 7 (F): CB 43.166 43.166 42.202 0.964 RESID 7 (F): H 8.995 8.995 8.369 0.626 RESID 8 (F): N 117.097 117.097 124.332 -7.235 RESID 8 (F): HA 5.367 5.367 5.155 0.212 RESID 8 (F): C 176.000 176.000 174.039 1.961 RESID 8 (F): CA 53.460 53.460 54.705 -1.245 RESID 8 (F): CB 42.791 42.791 43.453 -0.662 RESID 8 (F): H 9.571 9.571 8.755 0.816 RESID 9 (D): N 124.287 124.287 122.030 2.257 RESID 9 (D): HA 5.585 5.585 5.050 0.535 RESID 9 (D): C 176.286 176.286 174.935 1.351 RESID 9 (D): CA 54.831 54.831 53.706 1.125 RESID 9 (D): CB 41.366 41.366 42.774 -1.408 RESID 9 (D): H 9.301 9.301 8.574 0.727 RESID 10 (I): N 124.286 124.286 124.008 0.278 RESID 10 (I): HA 5.213 5.213 4.263 0.950 RESID 10 (I): C 177.031 177.031 174.783 2.248 RESID 10 (I): CA 58.233 58.233 59.517 -1.284 RESID 10 (I): CB 37.769 37.769 36.971 0.798 RESID 10 (I): H 9.059 9.059 8.319 0.740 RESID 11 (A): N 132.503 132.503 130.903 1.600 RESID 11 (A): HA 5.216 5.216 5.048 0.168 RESID 11 (A): C 175.928 175.928 175.732 0.196 RESID 11 (A): CA 50.948 50.948 50.154 0.794 RESID 11 (A): CB 22.804 22.804 22.520 0.284 RESID 11 (A): H 9.642 9.642 9.008 0.634 RESID 12 (V): N 118.551 118.551 121.374 -2.823 RESID 12 (V): HA 4.578 4.578 4.615 -0.037 RESID 12 (V): C 177.347 177.347 176.389 0.958 RESID 12 (V): CA 60.457 60.457 60.526 -0.069 RESID 12 (V): CB 33.301 33.301 34.654 -1.353 RESID 12 (V): H 8.984 8.984 8.459 0.525 RESID 13 (D): N 131.009 131.009 127.783 3.226 RESID 13 (D): HA 4.359 4.359 4.228 0.131 RESID 13 (D): C 176.795 176.795 176.758 0.037 RESID 13 (D): CA 55.880 55.880 55.555 0.325 RESID 13 (D): CB 39.999 39.999 39.643 0.356 RESID 13 (D): H 9.868 9.868 9.104 0.764 RESID 14 (G): N 101.848 101.848 104.735 -2.887 RESID 14 (G): C 174.700 174.700 174.199 0.501 RESID 14 (G): CA 45.303 45.303 45.431 -0.128 RESID 14 (G): H 8.578 8.578 8.251 0.327 RESID 15 (E): N 123.331 123.331 121.595 1.736 RESID 15 (E): HA 4.891 4.891 4.791 0.100 RESID 15 (E): CA 52.932 52.932 52.762 0.170 RESID 15 (E): CB 30.468 30.468 29.942 0.526 RESID 15 (E): H 8.086 8.086 7.587 0.499 RESID 16 (P): HA 4.240 4.240 4.425 -0.185 RESID 16 (P): C 177.072 177.072 175.956 1.116 RESID 16 (P): CA 64.838 64.838 63.840 0.998 RESID 16 (P): CB 32.368 32.368 31.675 0.693 RESID 17 (L): N 126.051 126.051 127.442 -1.391 RESID 17 (L): HA 4.739 4.739 4.270 0.469 RESID 17 (L): C 176.975 176.975 176.962 0.013 RESID 17 (L): CA 55.511 55.511 56.002 -0.490 RESID 17 (L): CB 44.257 44.257 43.032 1.225 RESID 17 (L): H 9.237 9.237 8.442 0.795 RESID 18 (G): N 102.496 102.496 104.248 -1.752 RESID 18 (G): C 170.997 170.997 171.601 -0.604 RESID 18 (G): CA 44.713 44.713 44.933 -0.220 RESID 18 (G): H 7.303 7.303 7.633 -0.330 RESID 19 (R): N 121.330 121.330 119.515 1.815 RESID 19 (R): HA 5.665 5.665 4.739 0.926 RESID 19 (R): C 176.011 176.011 175.000 1.011 RESID 19 (R): CA 55.106 55.106 54.845 0.261 RESID 19 (R): CB 33.587 33.587 33.034 0.553 RESID 19 (R): H 8.348 8.348 8.343 0.005 RESID 20 (V): N 126.859 126.859 122.772 4.087 RESID 20 (V): HA 4.650 4.650 4.460 0.190 RESID 20 (V): C 174.836 174.836 173.910 0.926 RESID 20 (V): CA 59.966 59.966 60.880 -0.914 RESID 20 (V): CB 35.034 35.034 35.535 -0.501 RESID 20 (V): H 9.400 9.400 8.454 0.946 RESID 21 (S): N 120.319 120.319 120.543 -0.224 RESID 21 (S): HA 5.565 5.565 5.410 0.155 RESID 21 (S): C 174.694 174.694 173.879 0.815 RESID 21 (S): CA 55.462 55.462 55.711 -0.249 RESID 21 (S): CB 66.546 66.546 64.968 1.578 RESID 21 (S): H 8.791 8.791 8.477 0.314 RESID 22 (F): N 119.239 119.239 122.066 -2.827 RESID 22 (F): HA 5.279 5.279 5.094 0.185 RESID 22 (F): C 176.190 176.190 176.028 0.162 RESID 22 (F): CA 55.882 55.882 57.050 -1.168 RESID 22 (F): CB 42.673 42.673 42.140 0.533 RESID 22 (F): H 9.553 9.553 8.957 0.596 RESID 23 (E): N 123.308 123.308 120.868 2.440 RESID 23 (E): HA 4.797 4.797 4.634 0.163 RESID 23 (E): C 175.673 175.673 175.347 0.326 RESID 23 (E): CA 55.119 55.119 54.973 0.146 RESID 23 (E): CB 32.058 32.058 31.282 0.776 RESID 23 (E): H 8.791 8.791 8.624 0.167 RESID 24 (L): N 122.539 122.539 126.855 -4.316 RESID 24 (L): HA 4.749 4.749 4.771 -0.022 RESID 24 (L): C 178.229 178.229 177.332 0.897 RESID 24 (L): CA 51.899 51.899 54.478 -2.579 RESID 24 (L): CB 43.248 43.248 42.530 0.718 RESID 24 (L): H 8.198 8.198 8.835 -0.637 RESID 25 (F): N 124.715 124.715 123.311 1.404 RESID 25 (F): HA 5.171 5.171 4.877 0.294 RESID 25 (F): C 177.485 177.485 175.779 1.706 RESID 25 (F): CA 54.699 54.699 57.090 -2.391 RESID 25 (F): CB 36.100 36.100 36.531 -0.431 RESID 25 (F): H 8.864 8.864 9.166 -0.302 RESID 26 (A): N 128.663 128.663 125.495 3.168 RESID 26 (A): HA 3.838 3.838 4.245 -0.407 RESID 26 (A): C 177.291 177.291 178.979 -1.688 RESID 26 (A): CA 54.316 54.316 54.848 -0.532 RESID 26 (A): CB 19.002 19.002 18.829 0.173 RESID 26 (A): H 8.480 8.480 7.838 0.642 RESID 27 (D): N 114.191 114.191 116.876 -2.685 RESID 27 (D): HA 4.197 4.197 4.433 -0.236 RESID 27 (D): C 177.976 177.976 177.613 0.363 RESID 27 (D): CA 55.410 55.410 56.509 -1.099 RESID 27 (D): CB 38.821 38.821 40.419 -1.598 RESID 27 (D): H 9.145 9.145 8.062 1.083 RESID 28 (K): N 118.107 118.107 117.945 0.162 RESID 28 (K): HA 4.599 4.599 4.433 0.166 RESID 28 (K): C 177.840 177.840 177.283 0.557 RESID 28 (K): CA 56.262 56.262 57.495 -1.233 RESID 28 (K): CB 36.006 36.006 34.649 1.357 RESID 28 (K): H 7.569 7.569 7.724 -0.155 RESID 29 (V): N 114.551 114.551 115.163 -0.612 RESID 29 (V): HA 4.487 4.487 4.836 -0.349 RESID 29 (V): CA 58.309 58.309 58.214 0.095 RESID 29 (V): CB 32.078 32.078 31.431 0.647 RESID 29 (V): H 8.364 8.364 7.968 0.396 RESID 30 (P): HA 4.450 4.450 4.341 0.109 RESID 30 (P): C 181.892 181.892 178.626 3.266 RESID 30 (P): CA 66.227 66.227 66.132 0.095 RESID 30 (P): CB 31.547 31.547 32.147 -0.600 RESID 31 (K): N 123.785 123.785 117.809 5.976 RESID 31 (K): HA 4.105 4.105 4.068 0.037 RESID 31 (K): C 182.749 182.749 178.669 4.080 RESID 31 (K): CA 61.057 61.057 59.759 1.298 RESID 31 (K): CB 32.468 32.468 32.100 0.368 RESID 31 (K): H 10.684 10.684 8.272 2.412 RESID 32 (T): N 124.002 124.002 113.578 10.424 RESID 32 (T): HA 4.034 4.034 4.329 -0.295 RESID 32 (T): C 178.673 178.673 176.420 2.253 RESID 32 (T): CA 67.526 67.526 66.525 1.001 RESID 32 (T): CB 68.705 68.705 68.500 0.205 RESID 32 (T): H 10.320 10.320 8.353 1.967 RESID 33 (A): N 125.616 125.616 123.290 2.326 RESID 33 (A): HA 4.092 4.092 4.208 -0.116 RESID 33 (A): C 179.174 179.174 178.927 0.247 RESID 33 (A): CA 55.972 55.972 54.718 1.254 RESID 33 (A): CB 18.414 18.414 18.343 0.071 RESID 33 (A): H 9.311 9.311 7.935 1.376 RESID 34 (E): N 117.376 117.376 119.992 -2.616 RESID 34 (E): HA 4.556 4.556 3.885 0.671 RESID 34 (E): C 178.418 178.418 178.470 -0.052 RESID 34 (E): CA 58.238 58.238 59.671 -1.433 RESID 34 (E): CB 28.181 28.181 29.659 -1.478 RESID 34 (E): H 8.069 8.069 7.957 0.112 RESID 35 (N): N 115.722 115.722 118.200 -2.478 RESID 35 (N): HA 4.108 4.108 4.251 -0.143 RESID 35 (N): C 175.568 175.568 177.251 -1.683 RESID 35 (N): CA 56.768 56.768 56.053 0.715 RESID 35 (N): CB 39.644 39.644 38.194 1.450 RESID 35 (N): H 7.193 7.193 8.006 -0.813 RESID 36 (F): N 117.929 117.929 120.213 -2.284 RESID 36 (F): HA 4.158 4.158 4.112 0.046 RESID 36 (F): C 179.707 179.707 177.137 2.570 RESID 36 (F): CA 61.589 61.589 60.824 0.765 RESID 36 (F): CB 39.948 39.948 38.554 1.394 RESID 36 (F): H 7.065 7.065 7.278 -0.213 RESID 37 (R): N 121.048 121.048 120.259 0.789 RESID 37 (R): HA 3.685 3.685 3.616 0.069 RESID 37 (R): C 179.000 179.000 177.967 1.033 RESID 37 (R): CA 60.515 60.515 59.674 0.841 RESID 37 (R): CB 29.880 29.880 30.053 -0.173 RESID 37 (R): H 8.975 8.975 8.063 0.912 RESID 38 (A): N 119.232 119.232 121.262 -2.030 RESID 38 (A): HA 4.126 4.126 4.195 -0.069 RESID 38 (A): C 183.365 183.365 180.085 3.280 RESID 38 (A): CA 54.477 54.477 54.569 -0.092 RESID 38 (A): CB 18.405 18.405 18.510 -0.105 RESID 38 (A): H 8.741 8.741 7.865 0.876 RESID 39 (L): N 120.723 120.723 118.819 1.904 RESID 39 (L): HA 3.800 3.800 4.304 -0.504 RESID 39 (L): C 180.481 180.481 178.935 1.546 RESID 39 (L): CA 57.268 57.268 57.795 -0.527 RESID 39 (L): CB 41.218 41.218 41.795 -0.577 RESID 39 (L): H 8.212 8.212 7.936 0.276 RESID 40 (S): N 119.210 119.210 114.537 4.673 RESID 40 (S): HA 4.341 4.341 4.200 0.141 RESID 40 (S): C 175.380 175.380 176.456 -1.076 RESID 40 (S): CA 62.924 62.924 61.541 1.383 RESID 40 (S): CB 62.992 62.992 62.893 0.099 RESID 40 (S): H 7.938 7.938 8.112 -0.174 RESID 41 (T): N 108.556 108.556 109.538 -0.982 RESID 41 (T): HA 4.508 4.508 4.325 0.183 RESID 41 (T): C 179.088 179.088 175.720 3.368 RESID 41 (T): CA 62.492 62.492 63.149 -0.657 RESID 41 (T): CB 69.663 69.663 69.727 -0.064 RESID 41 (T): H 8.017 8.017 7.806 0.211 RESID 42 (G): N 108.433 108.433 110.621 -2.188 RESID 42 (G): C 178.676 178.676 175.976 2.700 RESID 42 (G): CA 45.840 45.840 45.476 0.364 RESID 42 (G): H 7.621 7.621 7.783 -0.162 RESID 43 (E): N 118.777 118.777 120.652 -1.875 RESID 43 (E): HA 4.171 4.171 4.098 0.073 RESID 43 (E): C 177.458 177.458 177.546 -0.088 RESID 43 (E): CA 58.580 58.580 58.093 0.487 RESID 43 (E): H 8.049 8.049 8.127 -0.078 RESID 44 (K): N 118.526 118.526 116.526 2.000 RESID 44 (K): HA 4.342 4.342 4.333 0.009 RESID 44 (K): C 177.590 177.590 176.100 1.490 RESID 44 (K): CA 54.405 54.405 54.362 0.043 RESID 44 (K): CB 30.488 30.488 31.997 -1.509 RESID 44 (K): H 9.123 9.123 7.324 1.799 RESID 45 (G): N 105.553 105.553 107.820 -2.267 RESID 45 (G): C 173.518 173.518 174.307 -0.789 RESID 45 (G): CA 44.612 44.612 45.907 -1.296 RESID 45 (G): H 7.970 7.970 7.636 0.334 RESID 46 (F): N 113.753 113.753 118.259 -4.506 RESID 46 (F): HA 4.678 4.678 4.504 0.174 RESID 46 (F): C 173.684 173.684 175.360 -1.676 RESID 46 (F): CA 54.077 54.077 57.570 -3.493 RESID 46 (F): CB 39.658 39.658 40.130 -0.472 RESID 46 (F): H 6.469 6.469 7.640 -1.171 RESID 47 (G): N 104.722 104.722 108.841 -4.119 RESID 47 (G): C 172.446 172.446 175.062 -2.616 RESID 47 (G): CA 45.601 45.601 45.476 0.125 RESID 47 (G): H 7.756 7.756 7.939 -0.183 RESID 48 (Y): N 113.796 113.796 120.453 -6.657 RESID 48 (Y): HA 4.270 4.270 3.544 0.726 RESID 48 (Y): C 178.924 178.924 175.655 3.269 RESID 48 (Y): CA 57.365 57.365 58.895 -1.530 RESID 48 (Y): CB 38.832 38.832 37.482 1.350 RESID 48 (Y): H 6.948 6.948 8.070 -1.122 RESID 49 (K): N 124.858 124.858 125.308 -0.450 RESID 49 (K): HA 3.655 3.655 4.303 -0.648 RESID 49 (K): C 178.388 178.388 176.416 1.972 RESID 49 (K): CA 61.018 61.018 54.824 6.194 RESID 49 (K): CB 31.484 31.484 34.252 -2.768 RESID 49 (K): H 8.493 8.493 7.264 1.229 RESID 50 (G): N 117.833 117.833 115.179 2.654 RESID 50 (G): C 175.259 175.259 174.702 0.557 RESID 50 (G): CA 45.495 45.495 45.471 0.024 RESID 50 (G): H 9.509 9.509 8.395 1.114 RESID 51 (S): N 116.413 116.413 114.658 1.755 RESID 51 (S): HA 4.516 4.516 4.461 0.055 RESID 51 (S): C 172.808 172.808 174.541 -1.733 RESID 51 (S): CA 59.043 59.043 59.163 -0.121 RESID 51 (S): CB 63.781 63.781 63.313 0.468 RESID 51 (S): H 8.436 8.436 7.896 0.540 RESID 52 (C): N 115.156 115.156 126.598 -11.442 RESID 52 (C): HA 5.932 5.932 5.078 0.854 RESID 52 (C): C 177.437 177.437 175.169 2.268 RESID 52 (C): CA 55.998 55.998 57.115 -1.117 RESID 52 (C): CB 31.953 31.953 27.916 4.037 RESID 52 (C): H 9.875 9.875 8.706 1.169 RESID 53 (F): N 123.068 123.068 130.097 -7.029 RESID 53 (F): HA 4.899 4.899 4.576 0.323 RESID 53 (F): C 175.886 175.886 175.599 0.287 RESID 53 (F): CA 58.389 58.389 59.032 -0.643 RESID 53 (F): CB 39.535 39.535 37.976 1.559 RESID 53 (F): H 8.732 8.732 9.089 -0.357 RESID 54 (H): N 120.227 120.227 118.595 1.632 RESID 54 (H): HA 4.763 4.763 5.058 -0.295 RESID 54 (H): C 176.409 176.409 174.542 1.867 RESID 54 (H): CA 57.323 57.323 54.948 2.375 RESID 54 (H): CB 31.542 31.542 31.873 -0.331 RESID 54 (H): H 7.696 7.696 7.857 -0.161 RESID 55 (R): N 123.202 123.202 121.633 1.569 RESID 55 (R): HA 5.118 5.118 5.394 -0.276 RESID 55 (R): C 174.511 174.511 173.572 0.939 RESID 55 (R): CA 54.913 54.913 55.356 -0.443 RESID 55 (R): CB 33.805 33.805 32.604 1.201 RESID 55 (R): H 7.089 7.089 7.380 -0.291 RESID 56 (I): N 126.621 126.621 126.891 -0.270 RESID 56 (I): HA 4.659 4.659 4.752 -0.093 RESID 56 (I): C 174.633 174.633 174.058 0.575 RESID 56 (I): CA 61.585 61.585 60.498 1.087 RESID 56 (I): CB 41.452 41.452 42.073 -0.621 RESID 56 (I): H 9.201 9.201 8.439 0.762 RESID 57 (I): N 127.965 127.965 126.388 1.577 RESID 57 (I): HA 5.248 5.248 5.294 -0.046 RESID 57 (I): CA 57.685 57.685 57.604 0.081 RESID 57 (I): CB 40.236 40.236 40.591 -0.355 RESID 57 (I): H 8.753 8.753 8.982 -0.229 RESID 58 (P): HA 4.382 4.382 4.394 -0.012 RESID 58 (P): C 178.669 178.669 177.660 1.009 RESID 58 (P): CA 63.086 63.086 63.627 -0.541 RESID 58 (P): CB 31.996 31.996 31.738 0.258 RESID 59 (G): N 114.176 114.176 110.415 3.761 RESID 59 (G): C 173.281 173.281 173.805 -0.524 RESID 59 (G): CA 45.259 45.259 46.262 -1.003 RESID 59 (G): H 9.752 9.752 8.780 0.972 RESID 60 (F): N 119.241 119.241 117.891 1.350 RESID 60 (F): HA 5.153 5.153 4.954 0.199 RESID 60 (F): C 174.401 174.401 173.118 1.283 RESID 60 (F): CA 56.867 56.867 57.836 -0.969 RESID 60 (F): CB 39.954 39.954 41.454 -1.500 RESID 60 (F): H 8.196 8.196 7.486 0.710 RESID 61 (M): N 111.262 111.262 116.310 -5.048 RESID 61 (M): HA 5.369 5.369 4.882 0.487 RESID 61 (M): C 175.163 175.163 173.296 1.867 RESID 61 (M): CA 55.062 55.062 55.288 -0.226 RESID 61 (M): CB 35.010 35.010 36.746 -1.736 RESID 61 (M): H 8.128 8.128 8.476 -0.348 RESID 62 (C): N 114.848 114.848 121.549 -6.701 RESID 62 (C): HA 4.941 4.941 5.008 -0.067 RESID 62 (C): C 174.075 174.075 173.336 0.739 RESID 62 (C): CA 57.485 57.485 56.773 0.712 RESID 62 (C): CB 30.392 30.392 29.158 1.234 RESID 62 (C): H 8.501 8.501 8.801 -0.300 RESID 63 (Q): N 126.854 126.854 124.874 1.980 RESID 63 (Q): HA 5.410 5.410 5.421 -0.011 RESID 63 (Q): C 175.024 175.024 174.402 0.622 RESID 63 (Q): CA 54.691 54.691 53.634 1.057 RESID 63 (Q): CB 30.529 30.529 32.469 -1.940 RESID 63 (Q): H 9.671 9.671 9.181 0.490 RESID 64 (G): N 110.745 110.745 107.042 3.703 RESID 64 (G): C 174.113 174.113 172.177 1.936 RESID 64 (G): CA 44.788 44.788 44.438 0.350 RESID 64 (G): H 7.401 7.401 8.797 -1.396 RESID 65 (G): N 105.815 105.815 105.443 0.372 RESID 65 (G): C 176.175 176.175 172.549 3.626 RESID 65 (G): CA 46.659 46.659 44.796 1.863 RESID 65 (G): H 9.265 9.265 7.542 1.723 RESID 66 (D): N 123.911 123.911 123.029 0.882 RESID 66 (D): HA 4.337 4.337 4.963 -0.626 RESID 66 (D): C 177.105 177.105 175.126 1.979 RESID 66 (D): CA 51.592 51.592 52.663 -1.071 RESID 66 (D): CB 38.926 38.926 41.514 -2.588 RESID 66 (D): H 9.950 9.950 8.752 1.198 RESID 67 (F): N 116.285 116.285 119.570 -3.285 RESID 67 (F): HA 4.655 4.655 4.484 0.171 RESID 67 (F): C 175.240 175.240 175.509 -0.269 RESID 67 (F): CA 55.683 55.683 60.975 -5.292 RESID 67 (F): CB 39.480 39.480 40.367 -0.887 RESID 67 (F): H 6.660 6.660 7.920 -1.260 RESID 68 (T): N 109.280 109.280 116.904 -7.624 RESID 68 (T): HA 4.692 4.692 4.323 0.369 RESID 68 (T): C 176.514 176.514 173.395 3.119 RESID 68 (T): CA 61.962 61.962 62.945 -0.983 RESID 68 (T): CB 68.922 68.922 68.892 0.030 RESID 68 (T): H 7.400 7.400 8.204 -0.804 RESID 69 (R): N 122.125 122.125 122.546 -0.421 RESID 69 (R): HA 4.421 4.421 3.932 0.489 RESID 69 (R): CA 55.265 55.265 56.712 -1.447 RESID 69 (R): CB 31.727 31.727 28.091 3.636 RESID 69 (R): H 8.719 8.719 8.879 -0.160 RESID 70 (H): N 111.574 111.574 119.373 -7.799 RESID 70 (H): HA 4.451 4.451 4.552 -0.101 RESID 70 (H): C 175.306 175.306 174.716 0.590 RESID 70 (H): CA 57.193 57.193 55.816 1.377 RESID 70 (H): CB 28.587 28.587 27.966 0.621 RESID 70 (H): H 6.865 6.865 8.733 -1.868 RESID 71 (N): N 112.710 112.710 120.942 -8.232 RESID 71 (N): HA 4.673 4.673 4.675 -0.002 RESID 71 (N): C 176.752 176.752 175.281 1.471 RESID 71 (N): CA 52.366 52.366 53.545 -1.179 RESID 71 (N): CB 39.036 39.036 38.981 0.055 RESID 71 (N): H 7.594 7.594 8.264 -0.670 RESID 72 (G): N 110.452 110.452 108.549 1.903 RESID 72 (G): C 176.669 176.669 174.869 1.800 RESID 72 (G): CA 44.887 44.887 45.800 -0.913 RESID 72 (G): H 9.642 9.642 8.661 0.981 RESID 73 (T): N 112.024 112.024 116.485 -4.461 RESID 73 (T): HA 4.541 4.541 4.204 0.337 RESID 73 (T): C 176.905 176.905 174.850 2.055 RESID 73 (T): CA 62.235 62.235 65.078 -2.842 RESID 73 (T): CB 70.677 70.677 69.970 0.707 RESID 73 (T): H 7.967 7.967 7.564 0.403 RESID 74 (G): N 113.872 113.872 108.749 5.123 RESID 74 (G): C 176.149 176.149 174.165 1.984 RESID 74 (G): CA 45.126 45.126 46.118 -0.992 RESID 74 (G): H 8.711 8.711 8.335 0.376 RESID 75 (G): N 109.032 109.032 105.086 3.946 RESID 75 (G): C 173.012 173.012 173.319 -0.307 RESID 75 (G): CA 43.371 43.371 44.382 -1.011 RESID 75 (G): H 8.117 8.117 7.717 0.400 RESID 76 (K): N 115.705 115.705 120.256 -4.551 RESID 76 (K): HA 4.623 4.623 4.738 -0.115 RESID 76 (K): C 173.512 173.512 176.579 -3.067 RESID 76 (K): CA 55.975 55.975 55.994 -0.019 RESID 76 (K): CB 34.648 34.648 33.166 1.482 RESID 76 (K): H 7.034 7.034 7.779 -0.745 RESID 77 (S): N 114.354 114.354 114.824 -0.470 RESID 77 (S): HA 5.240 5.240 4.714 0.526 RESID 77 (S): C 176.746 176.746 176.714 0.032 RESID 77 (S): CA 57.077 57.077 57.470 -0.393 RESID 77 (S): CB 69.863 69.863 65.230 4.633 RESID 77 (S): H 7.793 7.793 8.170 -0.377 RESID 78 (I): N 111.394 111.394 116.745 -5.351 RESID 78 (I): HA 4.208 4.208 4.176 0.032 RESID 78 (I): C 176.973 176.973 175.818 1.155 RESID 78 (I): CA 63.675 63.675 63.459 0.216 RESID 78 (I): CB 37.434 37.434 37.781 -0.347 RESID 78 (I): H 8.584 8.584 8.530 0.054 RESID 79 (Y): N 120.757 120.757 117.965 2.792 RESID 79 (Y): HA 4.718 4.718 4.442 0.276 RESID 79 (Y): C 176.316 176.316 175.994 0.322 RESID 79 (Y): CA 56.216 56.216 58.194 -1.978 RESID 79 (Y): CB 38.891 38.891 38.126 0.765 RESID 79 (Y): H 8.058 8.058 7.682 0.376 RESID 80 (G): N 106.521 106.521 106.959 -0.438 RESID 80 (G): CA 46.021 46.021 44.688 1.333 RESID 80 (G): H 7.152 7.152 7.288 -0.136 RESID 81 (E): N 122.638 122.638 122.477 0.161 RESID 81 (E): HA 4.008 4.008 4.046 -0.038 RESID 81 (E): C 176.729 176.729 175.502 1.227 RESID 81 (E): CA 60.602 60.602 58.910 1.692 RESID 81 (E): CB 29.927 29.927 30.023 -0.096 RESID 81 (E): H 8.884 8.884 8.669 0.215 RESID 82 (K): N 112.369 112.369 112.817 -0.448 RESID 82 (K): HA 5.577 5.577 4.805 0.772 RESID 82 (K): C 176.495 176.495 174.899 1.596 RESID 82 (K): CA 53.906 53.906 54.953 -1.047 RESID 82 (K): CB 36.614 36.614 35.979 0.635 RESID 82 (K): H 7.845 7.845 7.529 0.316 RESID 83 (F): N 116.638 116.638 115.146 1.492 RESID 83 (F): HA 5.000 5.000 5.021 -0.021 RESID 83 (F): C 174.501 174.501 173.066 1.435 RESID 83 (F): CA 56.032 56.032 56.649 -0.617 RESID 83 (F): CB 41.258 41.258 41.555 -0.297 RESID 83 (F): H 9.184 9.184 8.879 0.305 RESID 84 (E): N 119.642 119.642 118.620 1.022 RESID 84 (E): HA 3.862 3.862 4.348 -0.486 RESID 84 (E): C 177.248 177.248 175.388 1.860 RESID 84 (E): CA 56.452 56.452 54.328 2.124 RESID 84 (E): CB 29.329 29.329 31.321 -1.992 RESID 84 (E): H 9.294 9.294 8.527 0.767 RESID 85 (D): N 118.870 118.870 120.813 -1.943 RESID 85 (D): HA 4.285 4.285 4.545 -0.260 RESID 85 (D): C 177.100 177.100 176.302 0.798 RESID 85 (D): CA 54.486 54.486 54.596 -0.111 RESID 85 (D): CB 40.954 40.954 41.161 -0.207 RESID 85 (D): H 8.609 8.609 8.438 0.171 RESID 86 (E): N 131.636 131.636 123.791 7.845 RESID 86 (E): HA 3.851 3.851 4.130 -0.279 RESID 86 (E): C 177.266 177.266 175.766 1.500 RESID 86 (E): CA 60.354 60.354 58.647 1.707 RESID 86 (E): CB 31.877 31.877 30.771 1.106 RESID 86 (E): H 9.474 9.474 8.833 0.641 RESID 87 (N): N 106.916 106.916 112.385 -5.469 RESID 87 (N): HA 4.187 4.187 4.615 -0.428 RESID 87 (N): C 171.751 171.751 173.871 -2.120 RESID 87 (N): CA 52.828 52.828 52.190 0.638 RESID 87 (N): CB 39.490 39.490 38.406 1.084 RESID 87 (N): H 7.084 7.084 7.618 -0.534 RESID 88 (F): N 113.116 113.116 120.329 -7.213 RESID 88 (F): HA 5.964 5.964 4.718 1.246 RESID 88 (F): C 178.688 178.688 175.242 3.446 RESID 88 (F): CA 55.847 55.847 57.576 -1.729 RESID 88 (F): CB 38.876 38.876 36.937 1.939 RESID 88 (F): H 8.356 8.356 8.805 -0.449 RESID 89 (I): N 119.794 119.794 119.653 0.141 RESID 89 (I): HA 3.726 3.726 4.007 -0.281 RESID 89 (I): C 178.596 178.596 176.164 2.432 RESID 89 (I): CA 64.996 64.996 63.099 1.897 RESID 89 (I): CB 39.000 39.000 38.620 0.380 RESID 89 (I): H 8.314 8.314 7.484 0.830 RESID 90 (L): N 117.361 117.361 120.939 -3.578 RESID 90 (L): HA 4.516 4.516 4.352 0.164 RESID 90 (L): C 177.345 177.345 175.504 1.841 RESID 90 (L): CA 54.196 54.196 53.838 0.358 RESID 90 (L): CB 42.100 42.100 41.246 0.854 RESID 90 (L): H 7.777 7.777 7.930 -0.153 RESID 91 (K): N 119.096 119.096 122.795 -3.699 RESID 91 (K): HA 4.635 4.635 4.547 0.088 RESID 91 (K): C 177.296 177.296 176.290 1.006 RESID 91 (K): CA 54.689 54.689 54.350 0.339 RESID 91 (K): CB 34.841 34.841 34.537 0.304 RESID 91 (K): H 8.086 8.086 8.397 -0.311 RESID 92 (H): N 122.578 122.578 119.273 3.305 RESID 92 (H): HA 4.408 4.408 4.605 -0.197 RESID 92 (H): C 178.794 178.794 174.246 4.548 RESID 92 (H): CA 56.886 56.886 55.724 1.162 RESID 92 (H): CB 26.041 26.041 27.683 -1.643 RESID 92 (H): H 10.736 10.736 8.920 1.816 RESID 93 (T): N 110.479 110.479 114.853 -4.374 RESID 93 (T): HA 4.056 4.056 4.151 -0.095 RESID 93 (T): C 176.456 176.456 173.123 3.333 RESID 93 (T): CA 63.324 63.324 62.536 0.788 RESID 93 (T): CB 69.416 69.416 69.052 0.364 RESID 93 (T): H 7.315 7.315 7.488 -0.173 RESID 94 (G): N 107.272 107.272 108.036 -0.764 RESID 94 (G): C 178.117 178.117 171.657 6.460 RESID 94 (G): H 7.530 7.530 7.560 -0.030 RESID 95 (P): HA 3.856 3.856 4.696 -0.840 RESID 95 (P): CA 62.687 62.687 62.422 0.265 RESID 95 (P): CB 32.137 32.137 32.073 0.064 RESID 96 (G): N 110.210 110.210 111.201 -0.991 RESID 96 (G): C 174.025 174.025 174.356 -0.331 RESID 96 (G): CA 45.068 45.068 45.168 -0.100 RESID 96 (G): H 9.305 9.305 8.718 0.587 RESID 97 (I): N 121.517 121.517 122.471 -0.954 RESID 97 (I): HA 4.173 4.173 4.048 0.125 RESID 97 (I): C 174.196 174.196 174.557 -0.361 RESID 97 (I): CA 59.398 59.398 61.002 -1.604 RESID 97 (I): CB 37.922 37.922 36.286 1.636 RESID 97 (I): H 6.826 6.826 7.551 -0.725 RESID 98 (L): N 128.948 128.948 131.367 -2.419 RESID 98 (L): HA 5.010 5.010 5.141 -0.131 RESID 98 (L): C 175.316 175.316 174.559 0.757 RESID 98 (L): CA 53.350 53.350 53.200 0.150 RESID 98 (L): CB 43.813 43.813 44.389 -0.576 RESID 98 (L): H 7.907 7.907 8.347 -0.440 RESID 99 (S): N 118.834 118.834 119.316 -0.482 RESID 99 (S): HA 5.346 5.346 3.439 1.907 RESID 99 (S): C 175.732 175.732 172.649 3.083 RESID 99 (S): CA 55.011 55.011 55.815 -0.804 RESID 99 (S): CB 65.370 65.370 65.734 -0.364 RESID 99 (S): H 8.307 8.307 8.288 0.019 RESID 100 (M): N 123.079 123.079 120.070 3.009 RESID 100 (M): HA 5.338 5.338 4.607 0.731 RESID 100 (M): C 178.920 178.920 176.060 2.860 RESID 100 (M): CA 53.853 53.853 56.039 -2.186 RESID 100 (M): H 8.563 8.563 8.989 -0.426 RESID 101 (A): N 126.225 126.225 124.308 1.917 RESID 101 (A): HA 4.362 4.362 4.604 -0.242 RESID 101 (A): C 176.471 176.471 175.546 0.925 RESID 101 (A): CA 51.743 51.743 52.275 -0.532 RESID 101 (A): CB 19.619 19.619 20.541 -0.922 RESID 101 (A): H 8.114 8.114 8.109 0.005 RESID 102 (N): N 113.398 113.398 115.489 -2.091 RESID 102 (N): HA 4.647 4.647 4.800 -0.153 RESID 102 (N): C 174.740 174.740 174.090 0.650 RESID 102 (N): CA 54.102 54.102 52.340 1.762 RESID 102 (N): CB 40.597 40.597 40.031 0.566 RESID 102 (N): H 8.062 8.062 7.866 0.196 RESID 103 (A): N 123.487 123.487 122.155 1.332 RESID 103 (A): HA 4.868 4.868 4.388 0.480 RESID 103 (A): C 177.823 177.823 176.396 1.427 RESID 103 (A): CA 50.380 50.380 52.598 -2.218 RESID 103 (A): CB 19.295 19.295 19.753 -0.458 RESID 103 (A): H 8.822 8.822 8.692 0.130 RESID 104 (G): N 109.271 109.271 106.511 2.760 RESID 104 (G): CA 43.559 43.559 44.815 -1.256 RESID 104 (G): H 8.181 8.181 7.640 0.541 RESID 105 (P): HA 4.385 4.385 4.498 -0.113 RESID 105 (P): C 177.209 177.209 177.059 0.150 RESID 105 (P): CA 63.976 63.976 63.287 0.689 RESID 105 (P): CB 32.136 32.136 32.096 0.040 RESID 106 (N): N 119.146 119.146 117.765 1.381 RESID 106 (N): HA 4.052 4.052 4.580 -0.528 RESID 106 (N): C 175.857 175.857 174.334 1.523 RESID 106 (N): CA 54.279 54.279 54.730 -0.451 RESID 106 (N): CB 37.248 37.248 38.148 -0.900 RESID 106 (N): H 8.912 8.912 9.087 -0.175 RESID 107 (T): N 110.101 110.101 111.775 -1.674 RESID 107 (T): HA 4.493 4.493 4.345 0.148 RESID 107 (T): C 174.713 174.713 172.849 1.864 RESID 107 (T): CA 60.294 60.294 62.023 -1.729 RESID 107 (T): CB 69.030 69.030 69.660 -0.630 RESID 107 (T): H 10.191 10.191 7.590 2.601 RESID 108 (N): N 120.592 120.592 119.712 0.880 RESID 108 (N): HA 4.210 4.210 4.515 -0.305 RESID 108 (N): C 175.078 175.078 174.920 0.158 RESID 108 (N): CA 55.287 55.287 52.316 2.971 RESID 108 (N): CB 39.036 39.036 39.311 -0.275 RESID 108 (N): H 7.410 7.410 7.294 0.116 RESID 109 (G): N 110.835 110.835 111.203 -0.368 RESID 109 (G): C 172.087 172.087 172.939 -0.852 RESID 109 (G): CA 45.940 45.940 45.358 0.582 RESID 109 (G): H 9.192 9.192 8.097 1.095 RESID 110 (S): N 117.149 117.149 115.863 1.286 RESID 110 (S): HA 4.751 4.751 4.985 -0.234 RESID 110 (S): C 177.075 177.075 174.090 2.985 RESID 110 (S): CA 57.526 57.526 56.496 1.030 RESID 110 (S): CB 66.180 66.180 65.518 0.662 RESID 110 (S): H 8.793 8.793 7.455 1.338 RESID 111 (Q): N 124.594 124.594 120.552 4.042 RESID 111 (Q): HA 4.225 4.225 3.540 0.685 RESID 111 (Q): C 179.174 179.174 174.671 4.503 RESID 111 (Q): CA 58.144 58.144 57.365 0.779 RESID 111 (Q): CB 31.558 31.558 28.384 3.174 RESID 111 (Q): H 8.438 8.438 7.875 0.563 RESID 112 (F): N 118.008 118.008 115.543 2.465 RESID 112 (F): HA 5.806 5.806 4.893 0.913 RESID 112 (F): C 172.840 172.840 174.535 -1.695 RESID 112 (F): CA 55.584 55.584 56.713 -1.129 RESID 112 (F): CB 43.323 43.323 43.172 0.151 RESID 112 (F): H 8.120 8.120 8.548 -0.428 RESID 113 (F): N 116.406 116.406 114.516 1.890 RESID 113 (F): HA 5.739 5.739 5.563 0.176 RESID 113 (F): C 175.349 175.349 173.200 2.149 RESID 113 (F): CA 54.684 54.684 56.521 -1.837 RESID 113 (F): CB 42.825 42.825 42.429 0.396 RESID 113 (F): H 9.832 9.832 8.876 0.956 RESID 114 (I): N 118.683 118.683 119.868 -1.185 RESID 114 (I): HA 4.842 4.842 5.107 -0.265 RESID 114 (I): C 178.414 178.414 176.019 2.395 RESID 114 (I): CA 60.265 60.265 59.636 0.629 RESID 114 (I): CB 40.466 40.466 40.654 -0.188 RESID 114 (I): H 9.156 9.156 8.971 0.185 RESID 115 (C): N 125.524 125.524 126.916 -1.392 RESID 115 (C): HA 4.808 4.808 4.720 0.088 RESID 115 (C): C 177.658 177.658 176.214 1.444 RESID 115 (C): CA 60.803 60.803 57.590 3.213 RESID 115 (C): CB 28.723 28.723 27.149 1.574 RESID 115 (C): H 9.616 9.616 8.911 0.705 RESID 116 (T): N 115.801 115.801 117.876 -2.075 RESID 116 (T): HA 4.380 4.380 4.140 0.240 RESID 116 (T): C 178.496 178.496 174.888 3.608 RESID 116 (T): CA 60.844 60.844 63.144 -2.300 RESID 116 (T): CB 66.730 66.730 68.941 -2.211 RESID 116 (T): H 8.990 8.990 8.440 0.550 RESID 117 (A): N 122.356 122.356 124.700 -2.344 RESID 117 (A): HA 4.420 4.420 4.588 -0.168 RESID 117 (A): C 176.114 176.114 175.510 0.604 RESID 117 (A): CA 50.668 50.668 50.360 0.308 RESID 117 (A): CB 22.795 22.795 20.821 1.974 RESID 117 (A): H 7.641 7.641 7.549 0.092 RESID 118 (K): N 119.855 119.855 119.415 0.440 RESID 118 (K): HA 3.840 3.840 4.354 -0.514 RESID 118 (K): C 177.211 177.211 176.138 1.073 RESID 118 (K): CA 57.913 57.913 56.252 1.661 RESID 118 (K): CB 32.708 32.708 31.139 1.569 RESID 118 (K): H 8.693 8.693 8.492 0.201 RESID 119 (T): N 119.004 119.004 116.534 2.470 RESID 119 (T): HA 3.730 3.730 3.063 0.667 RESID 119 (T): C 177.928 177.928 174.890 3.038 RESID 119 (T): CA 57.301 57.301 60.015 -2.714 RESID 119 (T): CB 68.717 68.717 67.666 1.051 RESID 119 (T): H 7.373 7.373 8.162 -0.789 RESID 120 (E): N 124.713 124.713 124.744 -0.031 RESID 120 (E): HA 4.162 4.162 4.084 0.078 RESID 120 (E): C 178.190 178.190 177.340 0.850 RESID 120 (E): CA 59.334 59.334 58.341 0.993 RESID 120 (E): CB 29.322 29.322 29.253 0.070 RESID 120 (E): H 9.139 9.139 7.561 1.578 RESID 121 (W): N 117.782 117.782 116.118 1.664 RESID 121 (W): HA 4.716 4.716 4.516 0.200 RESID 121 (W): C 177.244 177.244 176.115 1.129 RESID 121 (W): CA 59.748 59.748 57.312 2.436 RESID 121 (W): CB 26.947 26.947 28.729 -1.782 RESID 121 (W): H 7.297 7.297 7.792 -0.495 RESID 122 (L): N 119.806 119.806 119.381 0.425 RESID 122 (L): HA 4.315 4.315 4.496 -0.181 RESID 122 (L): C 173.304 173.304 176.383 -3.079 RESID 122 (L): CA 54.543 54.543 53.457 1.086 RESID 122 (L): CB 39.075 39.075 40.721 -1.646 RESID 122 (L): H 7.037 7.037 6.726 0.311 RESID 123 (D): N 122.205 122.205 122.444 -0.239 RESID 123 (D): HA 5.222 5.222 4.620 0.602 RESID 123 (D): C 179.276 179.276 177.053 2.223 RESID 123 (D): CA 55.889 55.889 55.876 0.014 RESID 123 (D): CB 39.517 39.517 41.025 -1.508 RESID 123 (D): H 7.643 7.643 7.586 0.057 RESID 124 (G): N 111.205 111.205 111.840 -0.635 RESID 124 (G): C 173.148 173.148 174.624 -1.476 RESID 124 (G): CA 45.114 45.114 45.110 0.004 RESID 124 (G): H 9.550 9.550 8.661 0.889 RESID 125 (K): N 115.408 115.408 120.605 -5.197 RESID 125 (K): HA 4.173 4.173 4.421 -0.248 RESID 125 (K): C 176.351 176.351 176.521 -0.170 RESID 125 (K): CA 56.341 56.341 55.422 0.918 RESID 125 (K): CB 35.504 35.504 33.832 1.672 RESID 125 (K): H 7.765 7.765 7.511 0.254 RESID 126 (H): N 119.526 119.526 115.762 3.764 RESID 126 (H): HA 4.863 4.863 4.777 0.086 RESID 126 (H): C 174.784 174.784 175.378 -0.594 RESID 126 (H): CA 54.923 54.923 55.895 -0.972 RESID 126 (H): CB 31.675 31.675 30.217 1.458 RESID 126 (H): H 7.600 7.600 8.527 -0.927 RESID 127 (V): N 125.009 125.009 121.340 3.669 RESID 127 (V): HA 4.307 4.307 4.094 0.213 RESID 127 (V): C 176.442 176.442 175.880 0.562 RESID 127 (V): CA 63.893 63.893 62.611 1.282 RESID 127 (V): CB 33.553 33.553 32.596 0.958 RESID 127 (V): H 8.523 8.523 8.032 0.491 RESID 128 (V): N 133.065 133.065 121.485 11.580 RESID 128 (V): HA 4.176 4.176 3.580 0.596 RESID 128 (V): C 176.113 176.113 175.541 0.572 RESID 128 (V): CA 63.172 63.172 63.065 0.107 RESID 128 (V): CB 31.612 31.612 32.139 -0.527 RESID 128 (V): H 9.474 9.474 7.594 1.880 RESID 129 (F): N 117.892 117.892 116.582 1.310 RESID 129 (F): HA 5.308 5.308 4.961 0.347 RESID 129 (F): C 173.725 173.725 174.521 -0.796 RESID 129 (F): CA 55.969 55.969 56.617 -0.648 RESID 129 (F): CB 42.581 42.581 41.083 1.498 RESID 129 (F): H 8.138 8.138 7.588 0.550 RESID 130 (G): N 110.747 110.747 106.558 4.189 RESID 130 (G): C 171.591 171.591 172.037 -0.446 RESID 130 (G): CA 46.505 46.505 44.349 2.156 RESID 130 (G): H 7.356 7.356 7.673 -0.317 RESID 131 (K): N 115.453 115.453 119.733 -4.280 RESID 131 (K): HA 5.246 5.246 4.990 0.256 RESID 131 (K): C 176.109 176.109 175.354 0.755 RESID 131 (K): CA 54.887 54.887 55.763 -0.876 RESID 131 (K): CB 36.077 36.077 36.991 -0.914 RESID 131 (K): H 8.390 8.390 8.001 0.389 RESID 132 (V): N 124.311 124.311 127.018 -2.707 RESID 132 (V): HA 3.955 3.955 3.875 0.080 RESID 132 (V): C 176.489 176.489 176.455 0.034 RESID 132 (V): CA 64.284 64.284 63.991 0.293 RESID 132 (V): CB 32.709 32.709 30.490 2.219 RESID 132 (V): H 9.071 9.071 8.663 0.408 RESID 133 (K): N 131.670 131.670 128.420 3.250 RESID 133 (K): HA 4.483 4.483 4.342 0.141 RESID 133 (K): C 176.283 176.283 177.052 -0.769 RESID 133 (K): CA 56.978 56.978 57.353 -0.375 RESID 133 (K): CB 34.028 34.028 33.287 0.741 RESID 133 (K): H 9.494 9.494 8.387 1.107 RESID 134 (E): N 118.417 118.417 119.478 -1.061 RESID 134 (E): HA 4.639 4.639 4.526 0.113 RESID 134 (E): C 175.925 175.925 176.179 -0.254 RESID 134 (E): CA 55.235 55.235 55.532 -0.297 RESID 134 (E): CB 32.909 32.909 32.593 0.316 RESID 134 (E): H 7.571 7.571 7.835 -0.264 RESID 135 (G): N 108.109 108.109 109.999 -1.890 RESID 135 (G): C 178.060 178.060 175.661 2.399 RESID 135 (G): CA 46.195 46.195 45.498 0.697 RESID 135 (G): H 8.695 8.695 8.778 -0.083 RESID 136 (M): N 122.582 122.582 119.166 3.416 RESID 136 (M): HA 4.496 4.496 4.089 0.407 RESID 136 (M): C 178.649 178.649 176.812 1.837 RESID 136 (M): CA 56.829 56.829 56.588 0.241 RESID 136 (M): CB 30.215 30.215 32.423 -2.208 RESID 136 (M): H 8.854 8.854 8.417 0.437 RESID 137 (N): N 114.457 114.457 117.190 -2.733 RESID 137 (N): HA 4.504 4.504 4.625 -0.121 RESID 137 (N): C 178.441 178.441 177.591 0.850 RESID 137 (N): CA 55.819 55.819 55.632 0.187 RESID 137 (N): CB 36.016 36.016 38.173 -2.157 RESID 137 (N): H 8.932 8.932 8.530 0.402 RESID 138 (I): N 124.190 124.190 120.104 4.086 RESID 138 (I): HA 3.800 3.800 3.861 -0.061 RESID 138 (I): C 178.595 178.595 177.526 1.069 RESID 138 (I): CA 61.581 61.581 63.505 -1.924 RESID 138 (I): CB 34.468 34.468 36.892 -2.424 RESID 138 (I): H 7.686 7.686 7.413 0.273 RESID 139 (V): N 121.912 121.912 120.507 1.405 RESID 139 (V): HA 3.879 3.879 3.711 0.168 RESID 139 (V): C 179.051 179.051 178.777 0.274 RESID 139 (V): CA 66.206 66.206 65.797 0.409 RESID 139 (V): CB 31.195 31.195 30.644 0.551 RESID 139 (V): H 7.286 7.286 7.427 -0.141 RESID 140 (E): N 117.357 117.357 119.198 -1.841 RESID 140 (E): HA 4.095 4.095 3.979 0.116 RESID 140 (E): C 180.486 180.486 178.767 1.719 RESID 140 (E): CA 59.336 59.336 59.169 0.167 RESID 140 (E): CB 30.199 30.199 29.166 1.033 RESID 140 (E): H 8.309 8.309 8.105 0.204 RESID 141 (A): N 121.133 121.133 122.229 -1.096 RESID 141 (A): HA 4.118 4.118 3.871 0.247 RESID 141 (A): C 181.524 181.524 179.204 2.320 RESID 141 (A): CA 54.771 54.771 54.626 0.145 RESID 141 (A): CB 18.207 18.207 18.209 -0.002 RESID 141 (A): H 7.539 7.539 7.625 -0.086 RESID 142 (M): N 117.513 117.513 117.364 0.149 RESID 142 (M): HA 3.993 3.993 4.237 -0.244 RESID 142 (M): C 178.862 178.862 178.883 -0.021 RESID 142 (M): CA 59.678 59.678 59.019 0.659 RESID 142 (M): CB 33.723 33.723 32.316 1.407 RESID 142 (M): H 8.284 8.284 7.799 0.485 RESID 143 (E): N 116.365 116.365 120.304 -3.939 RESID 143 (E): HA 3.772 3.772 4.001 -0.229 RESID 143 (E): C 179.051 179.051 178.975 0.076 RESID 143 (E): CA 59.345 59.345 59.591 -0.246 RESID 143 (E): CB 30.470 30.470 29.503 0.967 RESID 143 (E): H 7.853 7.853 7.927 -0.074 RESID 144 (R): N 114.753 114.753 116.131 -1.378 RESID 144 (R): HA 3.978 3.978 4.085 -0.107 RESID 144 (R): C 178.222 178.222 177.270 0.952 RESID 144 (R): CA 57.669 57.669 57.901 -0.232 RESID 144 (R): CB 29.523 29.523 29.912 -0.389 RESID 144 (R): H 7.082 7.082 7.286 -0.204 RESID 145 (F): N 115.388 115.388 116.461 -1.073 RESID 145 (F): HA 4.851 4.851 4.575 0.276 RESID 145 (F): C 176.868 176.868 175.558 1.310 RESID 145 (F): CA 57.717 57.717 57.336 0.381 RESID 145 (F): CB 38.998 38.998 38.773 0.225 RESID 145 (F): H 7.651 7.651 7.294 0.357 RESID 146 (G): N 104.842 104.842 106.308 -1.466 RESID 146 (G): C 172.946 172.946 173.299 -0.353 RESID 146 (G): CA 44.065 44.065 44.011 0.054 RESID 146 (G): H 7.551 7.551 7.467 0.084 RESID 147 (S): N 110.079 110.079 112.832 -2.753 RESID 147 (S): HA 4.813 4.813 4.867 -0.054 RESID 147 (S): C 176.384 176.384 175.595 0.789 RESID 147 (S): CA 58.165 58.165 57.002 1.163 RESID 147 (S): CB 65.804 65.804 66.543 -0.739 RESID 147 (S): H 8.229 8.229 8.077 0.152 RESID 148 (R): N 120.299 120.299 121.721 -1.422 RESID 148 (R): HA 4.221 4.221 4.161 0.060 RESID 148 (R): C 177.709 177.709 176.656 1.053 RESID 148 (R): CA 59.810 59.810 58.255 1.555 RESID 148 (R): CB 29.896 29.896 29.702 0.194 RESID 148 (R): H 8.850 8.850 8.736 0.114 RESID 149 (N): N 111.689 111.689 113.790 -2.101 RESID 149 (N): HA 4.901 4.901 4.683 0.218 RESID 149 (N): C 177.708 177.708 175.958 1.750 RESID 149 (N): CA 52.305 52.305 52.753 -0.448 RESID 149 (N): CB 38.477 38.477 37.809 0.668 RESID 149 (N): H 7.891 7.891 7.904 -0.013 RESID 150 (G): N 110.138 110.138 108.188 1.950 RESID 150 (G): C 174.368 174.368 173.409 0.959 RESID 150 (G): CA 45.257 45.257 45.099 0.158 RESID 150 (G): H 8.087 8.087 8.141 -0.054 RESID 151 (K): N 119.859 119.859 122.578 -2.719 RESID 151 (K): HA 4.466 4.466 4.350 0.116 RESID 151 (K): C 179.533 179.533 176.294 3.239 RESID 151 (K): CA 57.088 57.088 56.157 0.930 RESID 151 (K): CB 32.435 32.435 33.580 -1.145 RESID 151 (K): H 7.534 7.534 7.664 -0.130 RESID 152 (T): N 116.442 116.442 118.131 -1.689 RESID 152 (T): HA 5.579 5.579 4.777 0.802 RESID 152 (T): C 176.969 176.969 175.186 1.783 RESID 152 (T): CA 60.097 60.097 61.438 -1.341 RESID 152 (T): CB 71.324 71.324 69.233 2.091 RESID 152 (T): H 8.837 8.837 8.542 0.295 RESID 153 (S): N 117.113 117.113 121.266 -4.153 RESID 153 (S): HA 4.574 4.574 4.290 0.284 RESID 153 (S): C 175.737 175.737 174.517 1.220 RESID 153 (S): CA 58.222 58.222 61.265 -3.043 RESID 153 (S): CB 63.922 63.922 63.639 0.283 RESID 153 (S): H 9.424 9.424 8.865 0.559 RESID 154 (K): N 119.347 119.347 120.324 -0.977 RESID 154 (K): HA 4.594 4.594 4.483 0.111 RESID 154 (K): C 175.436 175.436 175.240 0.196 RESID 154 (K): CA 54.578 54.578 53.831 0.746 RESID 154 (K): CB 38.443 38.443 33.700 4.743 RESID 154 (K): H 7.566 7.566 7.465 0.101 RESID 155 (K): N 121.869 121.869 126.605 -4.736 RESID 155 (K): HA 4.348 4.348 4.250 0.098 RESID 155 (K): C 176.946 176.946 175.559 1.387 RESID 155 (K): CA 56.325 56.325 56.677 -0.352 RESID 155 (K): CB 32.136 32.136 32.444 -0.308 RESID 155 (K): H 8.820 8.820 8.580 0.240 RESID 156 (I): N 134.145 134.145 127.837 6.308 RESID 156 (I): HA 5.134 5.134 4.973 0.161 RESID 156 (I): C 177.451 177.451 175.802 1.649 RESID 156 (I): CA 59.538 59.538 60.036 -0.498 RESID 156 (I): CB 37.167 37.167 39.726 -2.559 RESID 156 (I): H 9.609 9.609 8.297 1.312 RESID 157 (T): N 117.447 117.447 116.250 1.197 RESID 157 (T): HA 5.311 5.311 5.241 0.070 RESID 157 (T): C 174.572 174.572 174.261 0.311 RESID 157 (T): CA 59.679 59.679 59.364 0.315 RESID 157 (T): CB 72.708 72.708 72.142 0.566 RESID 157 (T): H 9.281 9.281 8.736 0.545 RESID 158 (I): N 121.950 121.950 122.935 -0.985 RESID 158 (I): HA 4.293 4.293 4.355 -0.062 RESID 158 (I): C 175.631 175.631 176.435 -0.804 RESID 158 (I): CA 60.992 60.992 61.594 -0.602 RESID 158 (I): CB 36.826 36.826 36.735 0.091 RESID 158 (I): H 8.624 8.624 8.323 0.301 RESID 159 (A): N 132.727 132.727 130.551 2.176 RESID 159 (A): HA 4.179 4.179 4.037 0.142 RESID 159 (A): C 179.489 179.489 176.987 2.502 RESID 159 (A): CA 54.243 54.243 54.821 -0.578 RESID 159 (A): CB 18.804 18.804 19.379 -0.575 RESID 159 (A): H 8.910 8.910 8.756 0.154 RESID 160 (D): N 111.561 111.561 111.071 0.490 RESID 160 (D): HA 4.937 4.937 4.893 0.044 RESID 160 (D): C 173.920 173.920 174.306 -0.386 RESID 160 (D): CA 52.873 52.873 53.898 -1.025 RESID 160 (D): CB 43.620 43.620 43.780 -0.160 RESID 160 (D): H 8.107 8.107 7.631 0.476 RESID 161 (C): N 116.145 116.145 116.989 -0.844 RESID 161 (C): HA 4.626 4.626 5.938 -1.312 RESID 161 (C): C 173.426 173.426 174.389 -0.963 RESID 161 (C): CA 55.518 55.518 56.370 -0.852 RESID 161 (C): CB 31.463 31.463 32.549 -1.086 RESID 161 (C): H 8.640 8.640 8.707 -0.067 RESID 162 (G): N 104.114 104.114 108.211 -4.097 RESID 162 (G): C 171.116 171.116 173.178 -2.062 RESID 162 (G): CA 45.436 45.436 44.883 0.553 RESID 162 (G): H 6.889 6.889 8.581 -1.692 RESID 163 (Q): N 121.022 121.022 118.933 2.089 RESID 163 (Q): HA 5.150 5.150 4.242 0.908 RESID 163 (Q): C 176.548 176.548 174.629 1.919 RESID 163 (Q): CA 54.794 54.794 56.153 -1.359 RESID 163 (Q): CB 30.765 30.765 29.266 1.499 RESID 163 (Q): H 9.062 9.062 8.013 1.049 RESID 164 (L): N 126.034 126.034 126.390 -0.356 RESID 164 (L): HA 4.641 4.641 4.466 0.175 RESID 164 (L): C 177.108 177.108 175.736 1.372 RESID 164 (L): CA 55.036 55.036 54.390 0.646 RESID 164 (L): CB 43.560 43.560 41.437 2.123 RESID 164 (L): H 8.639 8.639 8.189 0.450 N HA C CA CB H RESID 3 (N): 1.923 -0.351 ----- 0.210 -2.235 0.811 RESID 4 (P): ----- 0.288 0.263 0.339 0.181 ----- RESID 5 (T): -4.489 0.807 2.296 -1.245 0.883 0.744 RESID 6 (V): -4.752 1.166 0.414 -2.077 2.783 0.535 RESID 7 (F): -7.144 0.863 0.263 -0.318 0.964 0.626 RESID 8 (F): -7.235 0.212 1.961 -1.245 -0.662 0.816 RESID 9 (D): 2.257 0.535 1.351 1.125 -1.408 0.727 RESID 10 (I): 0.278 0.950 2.248 -1.284 0.798 0.740 RESID 11 (A): 1.600 0.168 0.196 0.794 0.284 0.634 RESID 12 (V): -2.823 -0.037 0.958 -0.069 -1.353 0.525 RESID 13 (D): 3.226 0.131 0.037 0.325 0.356 0.764 RESID 14 (G): -2.887 ----- 0.501 -0.128 ----- 0.327 RESID 15 (E): 1.736 0.100 ----- 0.170 0.526 0.499 RESID 16 (P): ----- -0.185 1.116 0.998 0.693 ----- RESID 17 (L): -1.391 0.469 0.013 -0.490 1.225 0.795 RESID 18 (G): -1.752 ----- -0.604 -0.220 ----- -0.330 RESID 19 (R): 1.815 0.926 1.011 0.261 0.553 0.005 RESID 20 (V): 4.087 0.190 0.926 -0.914 -0.501 0.946 RESID 21 (S): -0.224 0.155 0.815 -0.249 1.578 0.314 RESID 22 (F): -2.827 0.185 0.162 -1.168 0.533 0.596 RESID 23 (E): 2.440 0.163 0.326 0.146 0.776 0.167 RESID 24 (L): -4.316 -0.022 0.897 -2.579 0.718 -0.637 RESID 25 (F): 1.404 0.294 1.706 -2.391 -0.431 -0.302 RESID 26 (A): 3.168 -0.407 -1.688 -0.532 0.173 0.642 RESID 27 (D): -2.685 -0.236 0.363 -1.099 -1.598 1.083 RESID 28 (K): 0.162 0.166 0.557 -1.233 1.357 -0.155 RESID 29 (V): -0.612 -0.349 ----- 0.095 0.647 0.396 RESID 30 (P): ----- 0.109 3.266 0.095 -0.600 ----- RESID 31 (K): 5.976 0.037 4.080 1.298 0.368 2.412 RESID 32 (T): 10.424 -0.295 2.253 1.001 0.205 1.967 RESID 33 (A): 2.326 -0.116 0.247 1.254 0.071 1.376 RESID 34 (E): -2.616 0.671 -0.052 -1.433 -1.478 0.112 RESID 35 (N): -2.478 -0.143 -1.683 0.715 1.450 -0.813 RESID 36 (F): -2.284 0.046 2.570 0.765 1.394 -0.213 RESID 37 (R): 0.789 0.069 1.033 0.841 -0.173 0.912 RESID 38 (A): -2.030 -0.069 3.280 -0.092 -0.105 0.876 RESID 39 (L): 1.904 -0.504 1.546 -0.527 -0.577 0.276 RESID 40 (S): 4.673 0.141 -1.076 1.383 0.099 -0.174 RESID 41 (T): -0.982 0.183 3.368 -0.657 -0.064 0.211 RESID 42 (G): -2.188 ----- 2.700 0.364 ----- -0.162 RESID 43 (E): -1.875 0.073 -0.088 0.487 ----- -0.078 RESID 44 (K): 2.000 0.009 1.490 0.043 -1.509 1.799 RESID 45 (G): -2.267 ----- -0.789 -1.296 ----- 0.334 RESID 46 (F): -4.506 0.174 -1.676 -3.493 -0.472 -1.171 RESID 47 (G): -4.119 ----- -2.616 0.125 ----- -0.183 RESID 48 (Y): -6.657 0.726 3.269 -1.530 1.350 -1.122 RESID 49 (K): -0.450 -0.648 1.972 6.194 -2.768 1.229 RESID 50 (G): 2.654 ----- 0.557 0.024 ----- 1.114 RESID 51 (S): 1.755 0.055 -1.733 -0.121 0.468 0.540 RESID 52 (C): -11.442 0.854 2.268 -1.117 4.037 1.169 RESID 53 (F): -7.029 0.323 0.287 -0.643 1.559 -0.357 RESID 54 (H): 1.632 -0.295 1.867 2.375 -0.331 -0.161 RESID 55 (R): 1.569 -0.276 0.939 -0.443 1.201 -0.291 RESID 56 (I): -0.270 -0.093 0.575 1.087 -0.621 0.762 RESID 57 (I): 1.577 -0.046 ----- 0.081 -0.355 -0.229 RESID 58 (P): ----- -0.012 1.009 -0.541 0.258 ----- RESID 59 (G): 3.761 ----- -0.524 -1.003 ----- 0.972 RESID 60 (F): 1.350 0.199 1.283 -0.969 -1.500 0.710 RESID 61 (M): -5.048 0.487 1.867 -0.226 -1.736 -0.348 RESID 62 (C): -6.701 -0.067 0.739 0.712 1.234 -0.300 RESID 63 (Q): 1.980 -0.011 0.622 1.057 -1.940 0.490 RESID 64 (G): 3.703 ----- 1.936 0.350 ----- -1.396 RESID 65 (G): 0.372 ----- 3.626 1.863 ----- 1.723 RESID 66 (D): 0.882 -0.626 1.979 -1.071 -2.588 1.198 RESID 67 (F): -3.285 0.171 -0.269 -5.292 -0.887 -1.260 RESID 68 (T): -7.624 0.369 3.119 -0.983 0.030 -0.804 RESID 69 (R): -0.421 0.489 ----- -1.447 3.636 -0.160 RESID 70 (H): -7.799 -0.101 0.590 1.377 0.621 -1.868 RESID 71 (N): -8.232 -0.002 1.471 -1.179 0.055 -0.670 RESID 72 (G): 1.903 ----- 1.800 -0.913 ----- 0.981 RESID 73 (T): -4.461 0.337 2.055 -2.842 0.707 0.403 RESID 74 (G): 5.123 ----- 1.984 -0.992 ----- 0.376 RESID 75 (G): 3.946 ----- -0.307 -1.011 ----- 0.400 RESID 76 (K): -4.551 -0.115 -3.067 -0.019 1.482 -0.745 RESID 77 (S): -0.470 0.526 0.032 -0.393 4.633 -0.377 RESID 78 (I): -5.351 0.032 1.155 0.216 -0.347 0.054 RESID 79 (Y): 2.792 0.276 0.322 -1.978 0.765 0.376 RESID 80 (G): -0.438 ----- ----- 1.333 ----- -0.136 RESID 81 (E): 0.161 -0.038 1.227 1.692 -0.096 0.215 RESID 82 (K): -0.448 0.772 1.596 -1.047 0.635 0.316 RESID 83 (F): 1.492 -0.021 1.435 -0.617 -0.297 0.305 RESID 84 (E): 1.022 -0.486 1.860 2.124 -1.992 0.767 RESID 85 (D): -1.943 -0.260 0.798 -0.111 -0.207 0.171 RESID 86 (E): 7.845 -0.279 1.500 1.707 1.106 0.641 RESID 87 (N): -5.469 -0.428 -2.120 0.638 1.084 -0.534 RESID 88 (F): -7.213 1.246 3.446 -1.729 1.939 -0.449 RESID 89 (I): 0.141 -0.281 2.432 1.897 0.380 0.830 RESID 90 (L): -3.578 0.164 1.841 0.358 0.854 -0.153 RESID 91 (K): -3.699 0.088 1.006 0.339 0.304 -0.311 RESID 92 (H): 3.305 -0.197 4.548 1.162 -1.643 1.816 RESID 93 (T): -4.374 -0.095 3.333 0.788 0.364 -0.173 RESID 94 (G): -0.764 ----- 6.460 ----- ----- -0.030 RESID 95 (P): ----- -0.840 ----- 0.265 0.064 ----- RESID 96 (G): -0.991 ----- -0.331 -0.100 ----- 0.587 RESID 97 (I): -0.954 0.125 -0.361 -1.604 1.636 -0.725 RESID 98 (L): -2.419 -0.131 0.757 0.150 -0.576 -0.440 RESID 99 (S): -0.482 1.907 3.083 -0.804 -0.364 0.019 RESID 100 (M): 3.009 0.731 2.860 -2.186 ----- -0.426 RESID 101 (A): 1.917 -0.242 0.925 -0.532 -0.922 0.005 RESID 102 (N): -2.091 -0.153 0.650 1.762 0.566 0.196 RESID 103 (A): 1.332 0.480 1.427 -2.218 -0.458 0.130 RESID 104 (G): 2.760 ----- ----- -1.256 ----- 0.541 RESID 105 (P): ----- -0.113 0.150 0.689 0.040 ----- RESID 106 (N): 1.381 -0.528 1.523 -0.451 -0.900 -0.175 RESID 107 (T): -1.674 0.148 1.864 -1.729 -0.630 2.601 RESID 108 (N): 0.880 -0.305 0.158 2.971 -0.275 0.116 RESID 109 (G): -0.368 ----- -0.852 0.582 ----- 1.095 RESID 110 (S): 1.286 -0.234 2.985 1.030 0.662 1.338 RESID 111 (Q): 4.042 0.685 4.503 0.779 3.174 0.563 RESID 112 (F): 2.465 0.913 -1.695 -1.129 0.151 -0.428 RESID 113 (F): 1.890 0.176 2.149 -1.837 0.396 0.956 RESID 114 (I): -1.185 -0.265 2.395 0.629 -0.188 0.185 RESID 115 (C): -1.392 0.088 1.444 3.213 1.574 0.705 RESID 116 (T): -2.075 0.240 3.608 -2.300 -2.211 0.550 RESID 117 (A): -2.344 -0.168 0.604 0.308 1.974 0.092 RESID 118 (K): 0.440 -0.514 1.073 1.661 1.569 0.201 RESID 119 (T): 2.470 0.667 3.038 -2.714 1.051 -0.789 RESID 120 (E): -0.031 0.078 0.850 0.993 0.070 1.578 RESID 121 (W): 1.664 0.200 1.129 2.436 -1.782 -0.495 RESID 122 (L): 0.425 -0.181 -3.079 1.086 -1.646 0.311 RESID 123 (D): -0.239 0.602 2.223 0.014 -1.508 0.057 RESID 124 (G): -0.635 ----- -1.476 0.004 ----- 0.889 RESID 125 (K): -5.197 -0.248 -0.170 0.918 1.672 0.254 RESID 126 (H): 3.764 0.086 -0.594 -0.972 1.458 -0.927 RESID 127 (V): 3.669 0.213 0.562 1.282 0.958 0.491 RESID 128 (V): 11.580 0.596 0.572 0.107 -0.527 1.880 RESID 129 (F): 1.310 0.347 -0.796 -0.648 1.498 0.550 RESID 130 (G): 4.189 ----- -0.446 2.156 ----- -0.317 RESID 131 (K): -4.280 0.256 0.755 -0.876 -0.914 0.389 RESID 132 (V): -2.707 0.080 0.034 0.293 2.219 0.408 RESID 133 (K): 3.250 0.141 -0.769 -0.375 0.741 1.107 RESID 134 (E): -1.061 0.113 -0.254 -0.297 0.316 -0.264 RESID 135 (G): -1.890 ----- 2.399 0.697 ----- -0.083 RESID 136 (M): 3.416 0.407 1.837 0.241 -2.208 0.437 RESID 137 (N): -2.733 -0.121 0.850 0.187 -2.157 0.402 RESID 138 (I): 4.086 -0.061 1.069 -1.924 -2.424 0.273 RESID 139 (V): 1.405 0.168 0.274 0.409 0.551 -0.141 RESID 140 (E): -1.841 0.116 1.719 0.167 1.033 0.204 RESID 141 (A): -1.096 0.247 2.320 0.145 -0.002 -0.086 RESID 142 (M): 0.149 -0.244 -0.021 0.659 1.407 0.485 RESID 143 (E): -3.939 -0.229 0.076 -0.246 0.967 -0.074 RESID 144 (R): -1.378 -0.107 0.952 -0.232 -0.389 -0.204 RESID 145 (F): -1.073 0.276 1.310 0.381 0.225 0.357 RESID 146 (G): -1.466 ----- -0.353 0.054 ----- 0.084 RESID 147 (S): -2.753 -0.054 0.789 1.163 -0.739 0.152 RESID 148 (R): -1.422 0.060 1.053 1.555 0.194 0.114 RESID 149 (N): -2.101 0.218 1.750 -0.448 0.668 -0.013 RESID 150 (G): 1.950 ----- 0.959 0.158 ----- -0.054 RESID 151 (K): -2.719 0.116 3.239 0.930 -1.145 -0.130 RESID 152 (T): -1.689 0.802 1.783 -1.341 2.091 0.295 RESID 153 (S): -4.153 0.284 1.220 -3.043 0.283 0.559 RESID 154 (K): -0.977 0.111 0.196 0.746 4.743 0.101 RESID 155 (K): -4.736 0.098 1.387 -0.352 -0.308 0.240 RESID 156 (I): 6.308 0.161 1.649 -0.498 -2.559 1.312 RESID 157 (T): 1.197 0.070 0.311 0.315 0.566 0.545 RESID 158 (I): -0.985 -0.062 -0.804 -0.602 0.091 0.301 RESID 159 (A): 2.176 0.142 2.502 -0.578 -0.575 0.154 RESID 160 (D): 0.490 0.044 -0.386 -1.025 -0.160 0.476 RESID 161 (C): -0.844 -1.312 -0.963 -0.852 -1.086 -0.067 RESID 162 (G): -4.097 ----- -2.062 0.553 ----- -1.692 RESID 163 (Q): 2.089 0.908 1.919 -1.359 1.499 1.049 RESID 164 (L): -0.356 0.175 1.372 0.646 2.123 0.450 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 157 Average Difference: 0.523 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 183 Average Difference: -0.116 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 1.811 ppm Count: 155 Average Difference: -1.003 +/- 1.512 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 162 Average Difference: 0.099 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 138 Average Difference: -0.233 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 157 Average Difference: -0.271 +/- 0.711 ppm