For BMRB entry 11451: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 124.871 -1.095 RESID 2 (V): HA 4.775 4.775 4.763 0.012 RESID 2 (V): CA 61.024 61.024 60.630 0.394 RESID 2 (V): CB 35.131 35.131 35.188 -0.057 RESID 2 (V): H 8.961 8.961 8.994 -0.033 RESID 3 (T): N 121.749 121.749 123.411 -1.662 RESID 3 (T): HA 5.053 5.053 4.895 0.158 RESID 3 (T): CA 61.176 61.176 61.769 -0.593 RESID 3 (T): CB 70.356 70.356 69.511 0.845 RESID 3 (T): H 8.912 8.912 9.039 -0.127 RESID 4 (F): N 125.726 125.726 126.265 -0.539 RESID 4 (F): HA 4.795 4.795 4.944 -0.149 RESID 4 (F): CA 54.011 54.011 55.003 -0.992 RESID 4 (F): CB 38.721 38.721 40.204 -1.483 RESID 4 (F): H 9.442 9.442 9.178 0.264 RESID 5 (H): N 125.337 125.337 124.570 0.767 RESID 5 (H): HA 5.349 5.349 5.068 0.281 RESID 5 (H): CA 54.308 54.308 55.247 -0.939 RESID 5 (H): CB 26.517 26.517 29.441 -2.924 RESID 5 (H): H 8.897 8.897 9.476 -0.579 RESID 6 (T): N 115.752 115.752 117.140 -1.388 RESID 6 (T): HA 6.126 6.126 5.154 0.972 RESID 6 (T): CA 60.220 60.220 59.317 0.903 RESID 6 (T): CB 72.515 72.515 71.268 1.247 RESID 6 (T): H 7.881 7.881 8.217 -0.336 RESID 7 (N): N 119.451 119.451 124.197 -4.746 RESID 7 (N): HA 4.575 4.575 4.562 0.013 RESID 7 (N): CA 54.493 54.493 55.226 -0.733 RESID 7 (N): CB 35.334 35.334 37.919 -2.585 RESID 7 (N): H 9.334 9.334 9.038 0.296 RESID 8 (H): N 118.490 118.490 117.448 1.042 RESID 8 (H): HA 4.491 4.491 4.725 -0.234 RESID 8 (H): CA 56.790 56.790 57.035 -0.245 RESID 8 (H): CB 32.634 32.634 31.164 1.470 RESID 8 (H): H 8.663 8.663 7.682 0.981 RESID 9 (G): N 108.550 108.550 106.300 2.250 RESID 9 (G): CA 43.600 43.600 44.425 -0.825 RESID 9 (G): H 7.320 7.320 7.619 -0.299 RESID 10 (D): N 123.900 123.900 121.423 2.477 RESID 10 (D): HA 5.620 5.620 5.273 0.347 RESID 10 (D): CA 54.310 54.310 54.616 -0.306 RESID 10 (D): CB 41.500 41.500 41.877 -0.376 RESID 10 (D): H 8.857 8.857 8.488 0.369 RESID 11 (I): N 121.150 121.150 123.734 -2.584 RESID 11 (I): HA 4.336 4.336 4.559 -0.223 RESID 11 (I): CA 61.276 61.276 60.211 1.065 RESID 11 (I): CB 41.659 41.659 42.089 -0.430 RESID 11 (I): H 8.638 8.638 8.867 -0.229 RESID 12 (V): N 129.487 129.487 125.572 3.915 RESID 12 (V): HA 4.531 4.531 4.666 -0.135 RESID 12 (V): CA 62.310 62.310 61.016 1.294 RESID 12 (V): CB 32.242 32.242 34.616 -2.374 RESID 12 (V): H 8.771 8.771 8.899 -0.128 RESID 13 (I): N 127.702 127.702 126.419 1.283 RESID 13 (I): HA 4.670 4.670 4.769 -0.099 RESID 13 (I): CA 59.738 59.738 59.593 0.145 RESID 13 (I): CB 41.559 41.559 41.416 0.143 RESID 13 (I): H 9.527 9.527 9.065 0.462 RESID 14 (K): N 126.574 126.574 127.055 -0.481 RESID 14 (K): HA 4.777 4.777 4.577 0.200 RESID 14 (K): CA 53.843 53.843 54.696 -0.853 RESID 14 (K): CB 35.500 35.500 34.897 0.604 RESID 14 (K): H 8.684 8.684 8.725 -0.041 RESID 15 (T): N 113.811 113.811 117.636 -3.825 RESID 15 (T): HA 4.130 4.130 4.271 -0.141 RESID 15 (T): CA 59.806 59.806 60.677 -0.871 RESID 15 (T): CB 69.319 69.319 69.681 -0.362 RESID 15 (T): H 8.343 8.343 8.361 -0.018 RESID 16 (F): N 122.611 122.611 124.283 -1.672 RESID 16 (F): HA 5.275 5.275 4.725 0.550 RESID 16 (F): CA 53.290 53.290 54.869 -1.579 RESID 16 (F): CB 36.370 36.370 36.860 -0.490 RESID 16 (F): H 8.315 8.315 8.874 -0.560 RESID 17 (D): N 120.182 120.182 122.900 -2.718 RESID 17 (D): HA 3.762 3.762 4.561 -0.799 RESID 17 (D): CA 57.958 57.958 57.527 0.431 RESID 17 (D): CB 38.949 38.949 40.971 -2.022 RESID 17 (D): H 9.106 9.106 8.125 0.981 RESID 18 (D): N 111.686 111.686 117.988 -6.302 RESID 18 (D): HA 4.375 4.375 4.573 -0.198 RESID 18 (D): CA 55.023 55.023 56.128 -1.105 RESID 18 (D): CB 39.763 39.763 40.854 -1.091 RESID 18 (D): H 8.584 8.584 8.774 -0.190 RESID 19 (K): N 118.003 118.003 116.529 1.474 RESID 19 (K): HA 4.436 4.436 4.436 0.000 RESID 19 (K): CA 55.387 55.387 55.626 -0.239 RESID 19 (K): CB 33.867 33.867 33.537 0.330 RESID 19 (K): H 7.333 7.333 7.369 -0.036 RESID 20 (A): N 123.657 123.657 121.312 2.345 RESID 20 (A): HA 4.618 4.618 5.026 -0.408 RESID 20 (A): CA 50.117 50.117 51.039 -0.922 RESID 20 (A): CB 18.235 18.235 18.790 -0.555 RESID 20 (A): H 7.560 7.560 8.202 -0.642 RESID 21 (P): HA 4.424 4.424 4.275 0.149 RESID 21 (P): CA 66.277 66.277 65.688 0.589 RESID 21 (P): CB 31.508 31.508 31.776 -0.268 RESID 22 (E): N 122.557 122.557 118.630 3.927 RESID 22 (E): HA 4.012 4.012 4.158 -0.146 RESID 22 (E): CA 59.624 59.624 59.151 0.473 RESID 22 (E): CB 28.480 28.480 28.888 -0.408 RESID 22 (E): H 9.855 9.855 8.205 1.650 RESID 23 (T): N 122.201 122.201 117.682 4.519 RESID 23 (T): HA 3.584 3.584 4.124 -0.540 RESID 23 (T): CA 66.554 66.554 66.953 -0.399 RESID 23 (T): CB 67.614 67.614 68.686 -1.072 RESID 23 (T): H 9.390 9.390 8.745 0.645 RESID 24 (V): N 125.111 125.111 121.720 3.391 RESID 24 (V): HA 3.485 3.485 3.754 -0.269 RESID 24 (V): CA 68.307 68.307 66.846 1.462 RESID 24 (V): CB 30.889 30.889 31.514 -0.625 RESID 24 (V): H 9.359 9.359 8.525 0.834 RESID 25 (K): N 121.050 121.050 120.269 0.781 RESID 25 (K): HA 3.868 3.868 3.957 -0.089 RESID 25 (K): CA 60.239 60.239 59.504 0.735 RESID 25 (K): CB 31.697 31.697 31.914 -0.217 RESID 25 (K): H 7.686 7.686 8.521 -0.835 RESID 26 (N): N 116.337 116.337 117.461 -1.124 RESID 26 (N): HA 4.056 4.056 4.461 -0.405 RESID 26 (N): CA 56.559 56.559 56.114 0.445 RESID 26 (N): CB 40.692 40.692 38.476 2.216 RESID 26 (N): H 7.535 7.535 7.718 -0.183 RESID 27 (F): N 119.858 119.858 121.812 -1.954 RESID 27 (F): HA 4.539 4.539 4.443 0.096 RESID 27 (F): CA 60.933 60.933 61.428 -0.495 RESID 27 (F): CB 39.831 39.831 39.075 0.756 RESID 27 (F): H 7.867 7.867 7.847 0.020 RESID 28 (L): N 120.761 120.761 119.796 0.965 RESID 28 (L): HA 3.743 3.743 3.800 -0.057 RESID 28 (L): CA 57.868 57.868 58.122 -0.254 RESID 28 (L): CB 41.254 41.254 41.330 -0.076 RESID 28 (L): H 9.377 9.377 8.750 0.627 RESID 29 (D): N 121.607 121.607 119.205 2.402 RESID 29 (D): HA 4.295 4.295 4.299 -0.004 RESID 29 (D): CA 57.829 57.829 57.626 0.203 RESID 29 (D): CB 39.026 39.026 40.402 -1.376 RESID 29 (D): H 8.374 8.374 8.541 -0.167 RESID 30 (Y): N 118.959 118.959 119.441 -0.482 RESID 30 (Y): HA 4.005 4.005 4.305 -0.300 RESID 30 (Y): CA 61.747 61.747 61.661 0.086 RESID 30 (Y): CB 37.739 37.739 38.307 -0.568 RESID 30 (Y): H 7.287 7.287 7.490 -0.203 RESID 31 (C): N 116.202 116.202 118.133 -1.931 RESID 31 (C): HA 4.034 4.034 4.202 -0.168 RESID 31 (C): CA 64.403 64.403 63.671 0.732 RESID 31 (C): CB 27.221 27.221 27.373 -0.152 RESID 31 (C): H 8.336 8.336 8.237 0.099 RESID 32 (R): N 121.949 121.949 120.986 0.963 RESID 32 (R): HA 3.862 3.862 4.108 -0.246 RESID 32 (R): CA 59.719 59.719 58.924 0.795 RESID 32 (R): CB 30.374 30.374 30.081 0.293 RESID 32 (R): H 9.077 9.077 8.352 0.725 RESID 33 (E): N 116.667 116.667 116.313 0.354 RESID 33 (E): HA 4.187 4.187 4.314 -0.127 RESID 33 (E): CA 56.448 56.448 56.389 0.059 RESID 33 (E): CB 29.258 29.258 29.680 -0.422 RESID 33 (E): H 7.920 7.920 7.697 0.223 RESID 34 (G): N 107.273 107.273 106.864 0.409 RESID 34 (G): CA 45.398 45.398 45.232 0.166 RESID 34 (G): H 7.533 7.533 7.949 -0.416 RESID 35 (F): N 122.134 122.134 121.411 0.723 RESID 35 (F): HA 3.665 3.665 4.211 -0.546 RESID 35 (F): CA 61.605 61.605 59.541 2.064 RESID 35 (F): CB 40.070 40.070 39.519 0.551 RESID 35 (F): H 8.129 8.129 8.428 -0.299 RESID 36 (Y): N 111.250 111.250 115.393 -4.143 RESID 36 (Y): HA 4.324 4.324 4.354 -0.030 RESID 36 (Y): CA 57.678 57.678 57.917 -0.239 RESID 36 (Y): CB 37.460 37.460 38.358 -0.898 RESID 36 (Y): H 7.355 7.355 8.364 -1.009 RESID 37 (N): N 121.890 121.890 119.984 1.906 RESID 37 (N): HA 3.825 3.825 4.585 -0.760 RESID 37 (N): CA 54.179 54.179 54.177 0.002 RESID 37 (N): CB 35.855 35.855 38.283 -2.428 RESID 37 (N): H 7.106 7.106 7.689 -0.583 RESID 38 (N): N 121.572 121.572 119.506 2.066 RESID 38 (N): HA 4.048 4.048 4.396 -0.348 RESID 38 (N): CA 54.720 54.720 54.494 0.226 RESID 38 (N): CB 38.538 38.538 37.673 0.865 RESID 38 (N): H 9.235 9.235 8.665 0.570 RESID 39 (T): N 104.540 104.540 107.563 -3.023 RESID 39 (T): HA 5.006 5.006 5.237 -0.231 RESID 39 (T): CA 59.979 59.979 59.808 0.171 RESID 39 (T): CB 72.789 72.789 71.320 1.469 RESID 39 (T): H 7.328 7.328 7.373 -0.045 RESID 40 (I): N 108.904 108.904 116.268 -7.364 RESID 40 (I): HA 5.669 5.669 5.106 0.563 RESID 40 (I): CA 58.800 58.800 58.668 0.132 RESID 40 (I): CB 39.724 39.724 40.887 -1.163 RESID 40 (I): H 7.943 7.943 8.610 -0.667 RESID 41 (F): N 122.068 122.068 122.650 -0.582 RESID 41 (F): HA 4.960 4.960 4.655 0.305 RESID 41 (F): CA 58.817 58.817 57.613 1.204 RESID 41 (F): CB 37.410 37.410 37.850 -0.440 RESID 41 (F): H 8.289 8.289 8.188 0.101 RESID 42 (H): N 121.477 121.477 119.421 2.056 RESID 42 (H): HA 4.276 4.276 4.472 -0.196 RESID 42 (H): CA 56.598 56.598 56.063 0.535 RESID 42 (H): CB 31.663 31.663 29.938 1.726 RESID 42 (H): H 7.862 7.862 7.893 -0.031 RESID 43 (R): N 123.403 123.403 118.113 5.290 RESID 43 (R): HA 4.616 4.616 5.038 -0.422 RESID 43 (R): CA 55.318 55.318 54.303 1.015 RESID 43 (R): CB 32.275 32.275 33.934 -1.659 RESID 43 (R): H 6.933 6.933 7.399 -0.466 RESID 44 (V): N 129.359 129.359 122.919 6.440 RESID 44 (V): HA 4.140 4.140 4.396 -0.256 RESID 44 (V): CA 62.374 62.374 61.551 0.823 RESID 44 (V): CB 35.191 35.191 35.511 -0.320 RESID 44 (V): H 9.023 9.023 8.871 0.152 RESID 45 (I): N 126.532 126.532 125.865 0.667 RESID 45 (I): HA 4.236 4.236 4.515 -0.279 RESID 45 (I): CA 60.464 60.464 59.811 0.653 RESID 45 (I): CB 39.950 39.950 41.931 -1.981 RESID 45 (I): H 8.243 8.243 8.083 0.160 RESID 46 (N): N 128.015 128.015 127.638 0.377 RESID 46 (N): HA 4.161 4.161 4.543 -0.382 RESID 46 (N): CA 54.341 54.341 54.500 -0.159 RESID 46 (N): CB 36.674 36.674 38.597 -1.923 RESID 46 (N): H 9.127 9.127 8.814 0.313 RESID 47 (G): N 110.314 110.314 108.283 2.031 RESID 47 (G): CA 45.630 45.630 45.448 0.182 RESID 47 (G): H 7.542 7.542 8.907 -1.365 RESID 48 (F): N 116.701 116.701 118.901 -2.200 RESID 48 (F): HA 5.142 5.142 4.845 0.297 RESID 48 (F): CA 57.500 57.500 56.193 1.307 RESID 48 (F): CB 38.328 38.328 41.175 -2.847 RESID 48 (F): H 7.800 7.800 7.780 0.020 RESID 49 (M): N 117.710 117.710 117.819 -0.109 RESID 49 (M): HA 5.027 5.027 4.577 0.450 RESID 49 (M): CA 55.009 55.009 53.040 1.969 RESID 49 (M): CB 35.120 35.120 33.438 1.683 RESID 49 (M): H 8.363 8.363 7.040 1.323 RESID 50 (I): N 110.774 110.774 113.324 -2.550 RESID 50 (I): HA 4.867 4.867 4.846 0.021 RESID 50 (I): CA 59.735 59.735 59.341 0.394 RESID 50 (I): CB 40.261 40.261 40.459 -0.198 RESID 50 (I): H 7.749 7.749 7.775 -0.026 RESID 51 (Q): N 127.997 127.997 125.231 2.766 RESID 51 (Q): HA 5.201 5.201 4.920 0.281 RESID 51 (Q): CA 54.052 54.052 54.028 0.024 RESID 51 (Q): CB 31.684 31.684 32.410 -0.726 RESID 51 (Q): H 9.198 9.198 8.047 1.151 RESID 52 (G): N 111.413 111.413 107.360 4.053 RESID 52 (G): CA 45.293 45.293 44.147 1.147 RESID 52 (G): H 8.037 8.037 8.336 -0.299 RESID 53 (G): N 106.177 106.177 106.544 -0.367 RESID 53 (G): CA 46.077 46.077 46.123 -0.046 RESID 53 (G): H 8.334 8.334 8.206 0.128 RESID 54 (G): N 129.939 129.939 106.145 23.794 RESID 54 (G): CA 44.412 44.412 44.500 -0.088 RESID 54 (G): H 9.068 9.068 7.698 1.370 RESID 55 (F): N 121.195 121.195 116.338 4.857 RESID 55 (F): HA 4.887 4.887 4.952 -0.065 RESID 55 (F): CA 56.698 56.698 56.005 0.693 RESID 55 (F): CB 41.846 41.846 42.485 -0.639 RESID 55 (F): H 9.329 9.329 7.240 2.089 RESID 56 (E): N 120.126 120.126 119.808 0.318 RESID 56 (E): HA 4.848 4.848 5.070 -0.222 RESID 56 (E): CA 54.199 54.199 53.422 0.777 RESID 56 (E): CB 29.452 29.452 30.067 -0.615 RESID 56 (E): H 8.531 8.531 8.115 0.416 RESID 57 (P): HA 3.990 3.990 4.340 -0.350 RESID 57 (P): CA 64.863 64.863 64.439 0.424 RESID 57 (P): CB 30.868 30.868 31.579 -0.712 RESID 58 (G): N 113.477 113.477 104.629 8.848 RESID 58 (G): CA 44.366 44.366 44.258 0.108 RESID 58 (G): H 9.454 9.454 8.000 1.454 RESID 59 (M): N 114.007 114.007 116.096 -2.089 RESID 59 (M): HA 3.946 3.946 3.932 0.014 RESID 59 (M): CA 54.650 54.650 55.879 -1.228 RESID 59 (M): CB 25.875 25.875 29.172 -3.297 RESID 59 (M): H 8.027 8.027 7.793 0.234 RESID 60 (K): N 120.420 120.420 120.292 0.128 RESID 60 (K): HA 4.466 4.466 4.442 0.024 RESID 60 (K): CA 54.958 54.958 56.042 -1.085 RESID 60 (K): CB 32.310 32.310 32.734 -0.424 RESID 60 (K): H 6.996 6.996 7.696 -0.700 RESID 61 (Q): N 130.250 130.250 126.451 3.799 RESID 61 (Q): HA 3.386 3.386 4.053 -0.667 RESID 61 (Q): CA 56.779 56.779 56.161 0.618 RESID 61 (Q): CB 28.441 28.441 29.473 -1.032 RESID 61 (Q): H 8.965 8.965 8.734 0.231 RESID 62 (K): N 126.196 126.196 123.584 2.612 RESID 62 (K): HA 4.130 4.130 4.217 -0.087 RESID 62 (K): CA 56.690 56.690 55.849 0.841 RESID 62 (K): CB 32.772 32.772 32.551 0.221 RESID 62 (K): H 7.323 7.323 8.040 -0.717 RESID 63 (A): N 127.588 127.588 125.710 1.878 RESID 63 (A): HA 4.284 4.284 4.517 -0.233 RESID 63 (A): CA 52.645 52.645 51.344 1.301 RESID 63 (A): CB 18.373 18.373 17.521 0.852 RESID 63 (A): H 8.458 8.458 8.786 -0.328 RESID 64 (T): N 111.370 111.370 114.274 -2.904 RESID 64 (T): HA 4.550 4.550 4.252 0.298 RESID 64 (T): CA 60.554 60.554 62.392 -1.838 RESID 64 (T): CB 71.700 71.700 69.329 2.371 RESID 64 (T): H 8.122 8.122 7.780 0.342 RESID 65 (K): N 118.451 118.451 125.379 -6.928 RESID 65 (K): HA 4.419 4.419 4.543 -0.124 RESID 65 (K): CA 55.346 55.346 55.136 0.210 RESID 65 (K): CB 32.482 32.482 35.596 -3.114 RESID 65 (K): H 7.879 7.879 8.284 -0.405 RESID 66 (E): N 118.805 118.805 119.503 -0.698 RESID 66 (E): HA 4.157 4.157 4.121 0.036 RESID 66 (E): CA 55.882 55.882 56.336 -0.454 RESID 66 (E): CB 28.350 28.350 28.132 0.218 RESID 66 (E): H 7.872 7.872 8.650 -0.778 RESID 67 (P): HA 4.854 4.854 4.529 0.325 RESID 67 (P): CA 62.155 62.155 63.233 -1.078 RESID 67 (P): CB 32.690 32.690 32.156 0.534 RESID 68 (I): N 112.686 112.686 123.794 -11.108 RESID 68 (I): HA 4.437 4.437 4.422 0.015 RESID 68 (I): CA 58.971 58.971 60.039 -1.068 RESID 68 (I): CB 41.525 41.525 40.035 1.490 RESID 68 (I): H 8.235 8.235 8.748 -0.513 RESID 69 (K): N 121.199 121.199 123.068 -1.869 RESID 69 (K): HA 3.941 3.941 4.609 -0.667 RESID 69 (K): CA 55.060 55.060 55.461 -0.401 RESID 69 (K): CB 32.140 32.140 33.172 -1.032 RESID 69 (K): H 7.849 7.849 8.400 -0.551 RESID 70 (N): N 126.585 126.585 120.113 6.472 RESID 70 (N): HA 4.222 4.222 4.839 -0.617 RESID 70 (N): CA 53.328 53.328 53.051 0.277 RESID 70 (N): CB 37.137 37.137 38.567 -1.430 RESID 70 (N): H 10.816 10.816 9.162 1.654 RESID 71 (E): N 126.223 126.223 126.281 -0.058 RESID 71 (E): HA 4.653 4.653 4.438 0.215 RESID 71 (E): CA 55.597 55.597 56.990 -1.393 RESID 71 (E): CB 29.780 29.780 28.773 1.007 RESID 71 (E): H 8.202 8.202 8.703 -0.501 RESID 72 (A): N 120.736 120.736 123.474 -2.738 RESID 72 (A): HA 4.232 4.232 4.213 0.019 RESID 72 (A): CA 55.120 55.120 54.510 0.610 RESID 72 (A): CB 18.506 18.506 19.005 -0.499 RESID 72 (A): H 9.149 9.149 7.872 1.277 RESID 73 (N): N 114.744 114.744 116.918 -2.174 RESID 73 (N): HA 3.181 3.181 2.860 0.321 RESID 73 (N): CA 52.331 52.331 53.356 -1.025 RESID 73 (N): CB 34.676 34.676 36.651 -1.975 RESID 73 (N): H 7.892 7.892 8.275 -0.383 RESID 74 (N): N 119.796 119.796 118.109 1.687 RESID 74 (N): HA 4.379 4.379 4.525 -0.146 RESID 74 (N): CA 52.767 52.767 52.919 -0.152 RESID 74 (N): CB 38.415 38.415 38.206 0.209 RESID 74 (N): H 8.408 8.408 7.405 1.003 RESID 75 (G): N 108.891 108.891 108.031 0.860 RESID 75 (G): CA 45.627 45.627 45.323 0.304 RESID 75 (G): H 7.971 7.971 7.491 0.480 RESID 76 (L): N 120.602 120.602 119.535 1.067 RESID 76 (L): HA 4.311 4.311 4.323 -0.012 RESID 76 (L): CA 54.599 54.599 54.817 -0.218 RESID 76 (L): CB 41.088 41.088 42.735 -1.647 RESID 76 (L): H 7.734 7.734 7.988 -0.254 RESID 77 (K): N 121.982 121.982 118.827 3.155 RESID 77 (K): HA 4.450 4.450 4.834 -0.384 RESID 77 (K): CA 55.001 55.001 54.766 0.235 RESID 77 (K): CB 34.700 34.700 35.733 -1.033 RESID 77 (K): H 8.161 8.161 8.201 -0.040 RESID 78 (N): N 124.764 124.764 122.208 2.556 RESID 78 (N): HA 4.667 4.667 5.097 -0.430 RESID 78 (N): CA 54.314 54.314 53.071 1.243 RESID 78 (N): CB 37.130 37.130 39.896 -2.766 RESID 78 (N): H 9.564 9.564 9.295 0.269 RESID 79 (T): N 114.955 114.955 113.562 1.393 RESID 79 (T): HA 4.263 4.263 4.807 -0.544 RESID 79 (T): CA 60.774 60.774 60.072 0.702 RESID 79 (T): CB 70.347 70.347 71.707 -1.360 RESID 79 (T): H 8.190 8.190 8.776 -0.586 RESID 80 (R): N 124.080 124.080 122.708 1.372 RESID 80 (R): HA 3.203 3.203 3.852 -0.649 RESID 80 (R): CA 58.487 58.487 57.996 0.491 RESID 80 (R): CB 28.909 28.909 29.543 -0.633 RESID 80 (R): H 9.203 9.203 9.252 -0.049 RESID 81 (G): N 115.741 115.741 113.841 1.900 RESID 81 (G): CA 45.071 45.071 45.329 -0.258 RESID 81 (G): H 8.976 8.976 9.214 -0.238 RESID 82 (T): N 110.362 110.362 111.172 -0.810 RESID 82 (T): HA 4.623 4.623 4.654 -0.031 RESID 82 (T): CA 61.694 61.694 59.839 1.855 RESID 82 (T): CB 72.230 72.230 71.605 0.625 RESID 82 (T): H 8.070 8.070 7.641 0.429 RESID 83 (L): N 121.341 121.341 122.866 -1.525 RESID 83 (L): HA 5.219 5.219 5.316 -0.097 RESID 83 (L): CA 54.350 54.350 53.939 0.411 RESID 83 (L): CB 43.519 43.519 45.730 -2.211 RESID 83 (L): H 7.918 7.918 8.282 -0.364 RESID 84 (A): N 121.663 121.663 123.448 -1.785 RESID 84 (A): HA 5.517 5.517 5.238 0.279 RESID 84 (A): CA 49.069 49.069 49.810 -0.741 RESID 84 (A): CB 23.985 23.985 22.744 1.242 RESID 84 (A): H 8.053 8.053 7.840 0.213 RESID 85 (M): N 115.338 115.338 118.982 -3.644 RESID 85 (M): HA 5.241 5.241 4.659 0.582 RESID 85 (M): CA 52.707 52.707 55.505 -2.798 RESID 85 (M): CB 29.801 29.801 34.013 -4.212 RESID 85 (M): H 7.539 7.539 8.009 -0.470 RESID 86 (A): N 126.558 126.558 126.581 -0.023 RESID 86 (A): HA 4.683 4.683 4.637 0.046 RESID 86 (A): CA 51.207 51.207 50.813 0.394 RESID 86 (A): CB 19.416 19.416 20.911 -1.495 RESID 86 (A): H 8.287 8.287 8.804 -0.517 RESID 87 (R): N 113.623 113.623 120.260 -6.637 RESID 87 (R): HA 4.634 4.634 4.461 0.173 RESID 87 (R): CA 55.768 55.768 56.271 -0.503 RESID 87 (R): CB 29.722 29.722 30.545 -0.823 RESID 87 (R): H 8.031 8.031 8.521 -0.490 RESID 88 (T): N 111.627 111.627 115.666 -4.039 RESID 88 (T): HA 4.624 4.624 4.339 0.285 RESID 88 (T): CA 60.554 60.554 64.711 -4.157 RESID 88 (T): CB 68.430 68.430 69.767 -1.337 RESID 88 (T): H 7.892 7.892 8.104 -0.212 RESID 89 (Q): N 117.361 117.361 115.874 1.487 RESID 89 (Q): HA 3.851 3.851 4.550 -0.699 RESID 89 (Q): CA 58.911 58.911 56.166 2.745 RESID 89 (Q): CB 28.370 28.370 30.894 -2.524 RESID 89 (Q): H 8.188 8.188 8.339 -0.151 RESID 90 (A): N 122.998 122.998 123.966 -0.968 RESID 90 (A): HA 4.345 4.345 4.929 -0.584 RESID 90 (A): CA 49.726 49.726 49.346 0.380 RESID 90 (A): CB 17.174 17.174 19.909 -2.735 RESID 90 (A): H 7.962 7.962 7.599 0.363 RESID 91 (P): HA 3.468 3.468 4.182 -0.714 RESID 91 (P): CA 65.437 65.437 64.406 1.031 RESID 91 (P): CB 29.969 29.969 31.568 -1.599 RESID 92 (H): N 118.470 118.470 115.072 3.398 RESID 92 (H): HA 4.824 4.824 4.964 -0.140 RESID 92 (H): CA 54.201 54.201 55.915 -1.714 RESID 92 (H): CB 28.309 28.309 29.150 -0.841 RESID 92 (H): H 7.977 7.977 8.126 -0.149 RESID 93 (S): N 108.425 108.425 114.835 -6.410 RESID 93 (S): HA 4.380 4.380 4.645 -0.265 RESID 93 (S): CA 57.696 57.696 57.831 -0.135 RESID 93 (S): CB 65.924 65.924 63.816 2.108 RESID 93 (S): H 6.374 6.374 7.892 -1.518 RESID 94 (A): N 130.109 130.109 126.409 3.700 RESID 94 (A): HA 4.276 4.276 4.846 -0.570 RESID 94 (A): CA 54.173 54.173 51.971 2.202 RESID 94 (A): CB 20.366 20.366 18.975 1.391 RESID 94 (A): H 8.543 8.543 7.584 0.959 RESID 95 (T): N 110.794 110.794 117.403 -6.609 RESID 95 (T): HA 4.722 4.722 4.467 0.255 RESID 95 (T): CA 59.725 59.725 63.659 -3.934 RESID 95 (T): CB 70.157 70.157 69.571 0.586 RESID 95 (T): H 8.925 8.925 8.088 0.837 RESID 96 (A): N 121.615 121.615 123.452 -1.837 RESID 96 (A): HA 4.427 4.427 4.876 -0.449 RESID 96 (A): CA 51.536 51.536 51.665 -0.129 RESID 96 (A): CB 23.216 23.216 19.898 3.317 RESID 96 (A): H 7.954 7.954 8.326 -0.372 RESID 97 (Q): N 115.548 115.548 119.584 -4.036 RESID 97 (Q): HA 4.629 4.629 5.082 -0.453 RESID 97 (Q): CA 57.388 57.388 54.446 2.942 RESID 97 (Q): CB 30.757 30.757 32.104 -1.347 RESID 97 (Q): H 7.866 7.866 8.150 -0.284 RESID 98 (F): N 117.593 117.593 119.249 -1.656 RESID 98 (F): HA 5.788 5.788 5.494 0.294 RESID 98 (F): CA 54.655 54.655 55.879 -1.224 RESID 98 (F): CB 43.225 43.225 42.938 0.287 RESID 98 (F): H 7.623 7.623 8.199 -0.576 RESID 99 (F): N 116.226 116.226 114.407 1.819 RESID 99 (F): HA 5.732 5.732 5.300 0.432 RESID 99 (F): CA 55.049 55.049 55.580 -0.531 RESID 99 (F): CB 44.020 44.020 42.189 1.831 RESID 99 (F): H 9.518 9.518 8.588 0.930 RESID 100 (I): N 117.687 117.687 120.403 -2.716 RESID 100 (I): HA 4.827 4.827 4.808 0.019 RESID 100 (I): CA 59.349 59.349 60.101 -0.752 RESID 100 (I): CB 39.669 39.669 39.578 0.091 RESID 100 (I): H 9.136 9.136 9.010 0.126 RESID 101 (N): N 126.524 126.524 128.146 -1.622 RESID 101 (N): HA 4.459 4.459 4.835 -0.376 RESID 101 (N): CA 55.733 55.733 53.561 2.172 RESID 101 (N): CB 39.926 39.926 38.466 1.460 RESID 101 (N): H 8.877 8.877 9.175 -0.298 RESID 102 (V): N 117.660 117.660 118.825 -1.165 RESID 102 (V): HA 4.411 4.411 4.089 0.322 RESID 102 (V): CA 61.907 61.907 62.596 -0.689 RESID 102 (V): CB 30.370 30.370 32.708 -2.338 RESID 102 (V): H 7.700 7.700 7.825 -0.125 RESID 103 (V): N 116.637 116.637 112.828 3.809 RESID 103 (V): HA 4.353 4.353 4.466 -0.113 RESID 103 (V): CA 59.659 59.659 58.613 1.046 RESID 103 (V): CB 35.510 35.510 35.060 0.450 RESID 103 (V): H 7.753 7.753 6.957 0.796 RESID 104 (D): N 118.510 118.510 122.217 -3.707 RESID 104 (D): HA 4.255 4.255 4.695 -0.440 RESID 104 (D): CA 55.500 55.500 54.673 0.827 RESID 104 (D): CB 39.088 39.088 41.060 -1.972 RESID 104 (D): H 8.171 8.171 8.496 -0.325 RESID 105 (N): N 128.132 128.132 124.100 4.032 RESID 105 (N): HA 5.079 5.079 4.793 0.286 RESID 105 (N): CA 51.529 51.529 51.808 -0.279 RESID 105 (N): CB 39.135 39.135 38.964 0.171 RESID 105 (N): H 8.352 8.352 8.107 0.245 RESID 106 (D): N 121.636 121.636 122.713 -1.077 RESID 106 (D): HA 4.271 4.271 4.281 -0.010 RESID 106 (D): CA 56.787 56.787 57.095 -0.308 RESID 106 (D): CB 39.805 39.805 40.905 -1.100 RESID 106 (D): H 8.203 8.203 8.779 -0.576 RESID 107 (F): N 114.525 114.525 114.945 -0.420 RESID 107 (F): HA 4.498 4.498 4.373 0.125 RESID 107 (F): CA 57.395 57.395 59.170 -1.775 RESID 107 (F): CB 36.780 36.780 38.078 -1.298 RESID 107 (F): H 7.388 7.388 7.834 -0.446 RESID 108 (L): N 121.576 121.576 118.298 3.278 RESID 108 (L): HA 4.466 4.466 4.430 0.036 RESID 108 (L): CA 54.478 54.478 55.296 -0.818 RESID 108 (L): CB 42.099 42.099 41.215 0.884 RESID 108 (L): H 7.163 7.163 7.402 -0.239 RESID 109 (N): N 116.121 116.121 117.914 -1.793 RESID 109 (N): HA 5.149 5.149 4.975 0.174 RESID 109 (N): CA 52.970 52.970 52.856 0.114 RESID 109 (N): CB 38.119 38.119 39.396 -1.277 RESID 109 (N): H 7.312 7.312 7.927 -0.615 RESID 110 (F): N 124.182 124.182 119.744 4.438 RESID 110 (F): HA 4.252 4.252 4.768 -0.516 RESID 110 (F): CA 59.055 59.055 58.707 0.348 RESID 110 (F): CB 39.793 39.793 40.772 -0.979 RESID 110 (F): H 8.825 8.825 8.928 -0.103 RESID 111 (S): N 122.136 122.136 121.744 0.392 RESID 111 (S): HA 4.179 4.179 4.433 -0.254 RESID 111 (S): CA 57.521 57.521 57.735 -0.214 RESID 111 (S): CB 64.617 64.617 64.384 0.233 RESID 111 (S): H 9.456 9.456 8.095 1.361 RESID 112 (G): N 110.435 110.435 108.134 2.301 RESID 112 (G): CA 45.378 45.378 45.055 0.323 RESID 112 (G): H 5.514 5.514 7.114 -1.600 RESID 113 (E): N 118.926 118.926 118.550 0.376 RESID 113 (E): HA 2.647 2.647 3.560 -0.913 RESID 113 (E): CA 54.970 54.970 57.407 -2.437 RESID 113 (E): CB 26.663 26.663 29.026 -2.363 RESID 113 (E): H 7.862 7.862 8.081 -0.219 RESID 114 (S): N 119.323 119.323 114.672 4.651 RESID 114 (S): HA 4.625 4.625 4.804 -0.179 RESID 114 (S): CA 56.279 56.279 57.400 -1.121 RESID 114 (S): H 7.621 7.621 8.005 -0.384 RESID 115 (L): N 122.373 122.373 129.288 -6.915 RESID 115 (L): HA 4.117 4.117 3.868 0.249 RESID 115 (L): CA 58.960 58.960 57.257 1.703 RESID 115 (L): CB 41.125 41.125 42.327 -1.202 RESID 115 (L): H 8.745 8.745 8.951 -0.206 RESID 116 (Q): N 114.490 114.490 115.120 -0.630 RESID 116 (Q): HA 4.262 4.262 4.225 0.037 RESID 116 (Q): CA 57.127 57.127 56.601 0.526 RESID 116 (Q): CB 28.197 28.197 28.335 -0.138 RESID 116 (Q): H 8.292 8.292 8.256 0.036 RESID 117 (G): N 109.729 109.729 109.226 0.503 RESID 117 (G): CA 45.541 45.541 44.834 0.707 RESID 117 (G): H 7.832 7.832 8.238 -0.406 RESID 118 (W): N 123.807 123.807 123.643 0.164 RESID 118 (W): HA 4.314 4.314 4.929 -0.615 RESID 118 (W): CA 62.294 62.294 55.022 7.272 RESID 118 (W): CB 30.167 30.167 28.462 1.705 RESID 118 (W): H 7.801 7.801 7.767 0.034 RESID 119 (G): N 124.815 124.815 111.185 13.630 RESID 119 (G): CA 45.319 45.319 44.802 0.517 RESID 119 (G): H 7.438 7.438 8.395 -0.957 RESID 120 (Y): N 119.720 119.720 118.464 1.256 RESID 120 (Y): HA 5.202 5.202 5.040 0.162 RESID 120 (Y): CA 57.319 57.319 57.355 -0.036 RESID 120 (Y): CB 39.739 39.739 42.337 -2.598 RESID 120 (Y): H 8.281 8.281 8.256 0.025 RESID 121 (C): N 126.117 126.117 121.490 4.627 RESID 121 (C): HA 4.239 4.239 4.657 -0.418 RESID 121 (C): CA 59.697 59.697 58.661 1.036 RESID 121 (C): CB 28.010 28.010 29.177 -1.167 RESID 121 (C): H 9.818 9.818 8.829 0.989 RESID 122 (V): N 106.168 106.168 129.990 -23.822 RESID 122 (V): HA 4.563 4.563 4.220 0.343 RESID 122 (V): CA 62.650 62.650 63.073 -0.423 RESID 122 (V): CB 31.479 31.479 30.399 1.080 RESID 122 (V): H 9.382 9.382 8.813 0.569 RESID 123 (F): N 118.398 118.398 125.340 -6.942 RESID 123 (F): HA 4.861 4.861 4.621 0.240 RESID 123 (F): CA 54.939 54.939 57.685 -2.746 RESID 123 (F): CB 41.640 41.640 39.754 1.886 RESID 123 (F): H 7.842 7.842 8.248 -0.406 RESID 124 (A): N 124.412 124.412 118.491 5.921 RESID 124 (A): HA 3.650 3.650 3.699 -0.049 RESID 124 (A): CA 50.759 50.759 50.617 0.142 RESID 124 (A): CB 22.635 22.635 20.738 1.897 RESID 124 (A): H 7.327 7.327 6.951 0.376 RESID 125 (E): N 115.272 115.272 117.300 -2.028 RESID 125 (E): HA 4.771 4.771 4.632 0.139 RESID 125 (E): CA 54.651 54.651 54.215 0.436 RESID 125 (E): CB 32.770 32.770 33.495 -0.725 RESID 125 (E): H 8.223 8.223 8.207 0.016 RESID 126 (V): N 123.948 123.948 121.286 2.662 RESID 126 (V): HA 3.909 3.909 3.979 -0.070 RESID 126 (V): CA 63.265 63.265 64.038 -0.773 RESID 126 (V): CB 31.810 31.810 32.603 -0.793 RESID 126 (V): H 8.786 8.786 8.220 0.566 RESID 127 (V): N 123.644 123.644 127.843 -4.199 RESID 127 (V): HA 4.350 4.350 4.210 0.140 RESID 127 (V): CA 61.494 61.494 63.959 -2.465 RESID 127 (V): CB 32.482 32.482 33.157 -0.675 RESID 127 (V): H 9.096 9.096 8.983 0.113 RESID 128 (D): N 121.165 121.165 118.936 2.229 RESID 128 (D): HA 4.922 4.922 4.802 0.120 RESID 128 (D): CA 54.401 54.401 53.613 0.788 RESID 128 (D): CB 43.049 43.049 44.388 -1.339 RESID 128 (D): H 7.719 7.719 7.721 -0.002 RESID 129 (G): N 110.821 110.821 108.092 2.729 RESID 129 (G): CA 45.761 45.761 45.572 0.189 RESID 129 (G): H 8.276 8.276 8.936 -0.660 RESID 130 (M): N 122.991 122.991 120.107 2.884 RESID 130 (M): HA 4.468 4.468 4.164 0.304 RESID 130 (M): CA 55.953 55.953 57.966 -2.013 RESID 130 (M): CB 28.771 28.771 31.474 -2.703 RESID 130 (M): H 8.945 8.945 8.457 0.488 RESID 131 (D): N 117.183 117.183 118.794 -1.611 RESID 131 (D): HA 4.245 4.245 4.465 -0.220 RESID 131 (D): CA 56.639 56.639 57.326 -0.687 RESID 131 (D): CB 38.678 38.678 40.329 -1.651 RESID 131 (D): H 8.924 8.924 8.757 0.167 RESID 132 (V): N 124.340 124.340 120.153 4.187 RESID 132 (V): HA 3.439 3.439 3.821 -0.382 RESID 132 (V): CA 66.015 66.015 65.185 0.830 RESID 132 (V): CB 30.781 30.781 31.436 -0.655 RESID 132 (V): H 7.222 7.222 7.653 -0.431 RESID 133 (V): N 121.730 121.730 121.554 0.176 RESID 133 (V): HA 3.018 3.018 3.487 -0.469 RESID 133 (V): CA 67.076 67.076 67.117 -0.041 RESID 133 (V): CB 30.820 30.820 30.761 0.059 RESID 133 (V): H 7.367 7.367 8.360 -0.993 RESID 134 (D): N 117.555 117.555 118.476 -0.921 RESID 134 (D): HA 4.250 4.250 4.340 -0.090 RESID 134 (D): CA 56.263 56.263 57.166 -0.903 RESID 134 (D): CB 39.812 39.812 41.034 -1.222 RESID 134 (D): H 8.411 8.411 8.331 0.080 RESID 135 (K): N 122.646 122.646 119.816 2.830 RESID 135 (K): HA 4.001 4.001 4.131 -0.130 RESID 135 (K): CA 58.908 58.908 58.397 0.511 RESID 135 (K): CB 32.010 32.010 32.031 -0.021 RESID 135 (K): H 7.418 7.418 7.298 0.120 RESID 136 (I): N 121.613 121.613 118.003 3.610 RESID 136 (I): HA 3.062 3.062 3.354 -0.292 RESID 136 (I): CA 65.307 65.307 64.663 0.644 RESID 136 (I): CB 37.299 37.299 37.898 -0.599 RESID 136 (I): H 8.075 8.075 8.375 -0.300 RESID 137 (K): N 113.499 113.499 115.507 -2.008 RESID 137 (K): HA 3.744 3.744 4.243 -0.499 RESID 137 (K): CA 57.888 57.888 56.920 0.968 RESID 137 (K): CB 31.355 31.355 32.395 -1.040 RESID 137 (K): H 7.976 7.976 7.502 0.474 RESID 138 (G): N 104.829 104.829 107.330 -2.501 RESID 138 (G): CA 44.181 44.181 44.943 -0.762 RESID 138 (G): H 6.858 6.858 7.576 -0.718 RESID 139 (V): N 116.189 116.189 118.190 -2.001 RESID 139 (V): HA 4.083 4.083 3.886 0.197 RESID 139 (V): CA 61.744 61.744 64.485 -2.741 RESID 139 (V): CB 32.850 32.850 31.389 1.462 RESID 139 (V): H 7.220 7.220 7.762 -0.542 RESID 140 (A): N 123.097 123.097 121.301 1.796 RESID 140 (A): HA 4.282 4.282 4.535 -0.253 RESID 140 (A): CA 52.850 52.850 52.182 0.668 RESID 140 (A): CB 18.372 18.372 19.947 -1.575 RESID 140 (A): H 8.262 8.262 7.856 0.406 RESID 141 (T): N 113.326 113.326 112.834 0.492 RESID 141 (T): HA 4.925 4.925 4.820 0.105 RESID 141 (T): CA 59.382 59.382 59.810 -0.429 RESID 141 (T): CB 73.286 73.286 71.400 1.886 RESID 141 (T): H 8.278 8.278 8.095 0.183 RESID 142 (G): N 107.299 107.299 110.894 -3.595 RESID 142 (G): CA 45.172 45.172 45.670 -0.499 RESID 142 (G): H 8.484 8.484 8.307 0.177 RESID 143 (R): N 120.230 120.230 121.965 -1.735 RESID 143 (R): HA 4.797 4.797 4.358 0.439 RESID 143 (R): CA 55.200 55.200 56.024 -0.824 RESID 143 (R): CB 31.351 31.351 31.173 0.178 RESID 143 (R): H 8.185 8.185 8.120 0.065 RESID 144 (S): N 119.429 119.429 118.890 0.539 RESID 144 (S): HA 4.466 4.466 4.639 -0.173 RESID 144 (S): CA 56.856 56.856 57.265 -0.409 RESID 144 (S): CB 63.174 63.174 65.442 -2.268 RESID 144 (S): H 8.427 8.427 8.500 -0.073 RESID 145 (G): N 117.736 117.736 107.900 9.836 RESID 145 (G): CA 46.686 46.686 46.333 0.353 RESID 145 (G): H 8.902 8.902 8.879 0.023 RESID 146 (M): N 125.723 125.723 117.650 8.073 RESID 146 (M): HA 4.315 4.315 4.419 -0.104 RESID 146 (M): CA 55.431 55.431 56.020 -0.589 RESID 146 (M): H 8.827 8.827 7.464 1.363 RESID 147 (H): N 121.581 121.581 116.911 4.670 RESID 147 (H): HA 4.424 4.424 4.807 -0.383 RESID 147 (H): CA 56.075 56.075 55.291 0.784 RESID 147 (H): CB 31.593 31.593 32.233 -0.641 RESID 147 (H): H 8.010 8.010 7.974 0.036 RESID 148 (Q): N 121.305 121.305 124.299 -2.994 RESID 148 (Q): HA 4.470 4.470 4.416 0.054 RESID 148 (Q): CA 54.464 54.464 55.266 -0.802 RESID 148 (Q): CB 31.691 31.691 30.178 1.513 RESID 148 (Q): H 8.681 8.681 8.647 0.034 RESID 149 (D): N 117.085 117.085 118.065 -0.980 RESID 149 (D): CB 39.479 39.479 38.927 0.552 RESID 149 (D): H 8.635 8.635 8.901 -0.266 RESID 150 (V): N 120.313 120.313 111.946 8.367 RESID 150 (V): HA 4.379 4.379 4.654 -0.275 RESID 150 (V): CA 59.168 59.168 57.925 1.243 RESID 150 (V): CB 33.080 33.080 33.775 -0.695 RESID 150 (V): H 8.470 8.470 7.555 0.915 RESID 151 (P): HA 4.414 4.414 4.705 -0.291 RESID 151 (P): CA 63.936 63.936 62.504 1.432 RESID 151 (P): CB 32.176 32.176 32.403 -0.227 RESID 152 (K): N 125.675 125.675 121.294 4.381 RESID 152 (K): HA 3.871 3.871 4.258 -0.387 RESID 152 (K): CA 58.601 58.601 57.175 1.426 RESID 152 (K): CB 31.785 31.785 32.933 -1.148 RESID 152 (K): H 8.169 8.169 8.159 0.010 RESID 153 (E): N 119.081 119.081 121.346 -2.265 RESID 153 (E): HA 4.395 4.395 4.339 0.056 RESID 153 (E): CA 54.216 54.216 55.554 -1.338 RESID 153 (E): CB 30.738 30.738 30.603 0.135 RESID 153 (E): H 7.960 7.960 8.161 -0.201 RESID 154 (D): N 121.884 121.884 121.738 0.146 RESID 154 (D): HA 4.232 4.232 4.621 -0.389 RESID 154 (D): CA 56.100 56.100 53.752 2.348 RESID 154 (D): CB 40.540 40.540 41.267 -0.727 RESID 154 (D): H 8.149 8.149 8.655 -0.506 RESID 155 (V): N 129.777 129.777 125.437 4.340 RESID 155 (V): HA 4.439 4.439 4.775 -0.336 RESID 155 (V): CA 62.311 62.311 61.725 0.586 RESID 155 (V): CB 31.469 31.469 32.892 -1.423 RESID 155 (V): H 10.043 10.043 8.725 1.318 RESID 156 (I): N 125.807 125.807 125.553 0.254 RESID 156 (I): HA 4.412 4.412 5.026 -0.614 RESID 156 (I): CA 60.685 60.685 58.264 2.421 RESID 156 (I): CB 42.914 42.914 41.707 1.207 RESID 156 (I): H 8.252 8.252 9.531 -1.279 RESID 157 (I): N 126.581 126.581 125.090 1.491 RESID 157 (I): HA 3.679 3.679 4.170 -0.491 RESID 157 (I): CA 62.505 62.505 62.039 0.466 RESID 157 (I): CB 36.372 36.372 36.381 -0.009 RESID 157 (I): H 9.168 9.168 8.954 0.214 RESID 158 (E): N 130.185 130.185 129.157 1.028 RESID 158 (E): HA 4.040 4.040 4.230 -0.190 RESID 158 (E): CA 58.906 58.906 58.500 0.406 RESID 158 (E): CB 29.998 29.998 30.719 -0.721 RESID 158 (E): H 8.910 8.910 8.819 0.091 RESID 159 (S): N 108.037 108.037 109.937 -1.900 RESID 159 (S): HA 4.399 4.399 5.082 -0.683 RESID 159 (S): CA 57.505 57.505 57.419 0.086 RESID 159 (S): CB 64.403 64.403 66.708 -2.305 RESID 159 (S): H 7.772 7.772 8.119 -0.347 RESID 160 (V): N 119.790 119.790 120.660 -0.870 RESID 160 (V): HA 5.175 5.175 5.368 -0.193 RESID 160 (V): CA 60.565 60.565 60.964 -0.399 RESID 160 (V): CB 35.015 35.015 35.758 -0.744 RESID 160 (V): H 7.681 7.681 8.328 -0.647 RESID 161 (T): N 122.628 122.628 121.896 0.732 RESID 161 (T): HA 4.662 4.662 4.741 -0.079 RESID 161 (T): CA 61.452 61.452 61.098 0.354 RESID 161 (T): CB 70.781 70.781 71.555 -0.774 RESID 161 (T): H 8.817 8.817 9.187 -0.370 RESID 162 (V): N 129.304 129.304 127.892 1.412 RESID 162 (V): HA 4.487 4.487 4.308 0.179 RESID 162 (V): CA 61.757 61.757 62.430 -0.673 RESID 162 (V): CB 32.482 32.482 32.538 -0.056 RESID 162 (V): H 9.075 9.075 8.691 0.384 RESID 163 (S): N 123.979 123.979 123.815 0.164 RESID 163 (S): HA 4.601 4.601 4.741 -0.140 RESID 163 (S): CA 57.521 57.521 56.946 0.575 RESID 163 (S): CB 64.409 64.409 64.413 -0.004 RESID 163 (S): H 8.727 8.727 8.756 -0.029 N HA C CA CB H RESID 3 (T): -1.662 0.158 ----- -0.593 0.845 -0.127 RESID 4 (F): -0.539 -0.149 ----- -0.992 -1.483 0.264 RESID 5 (H): 0.767 0.281 ----- -0.939 -2.924 -0.579 RESID 6 (T): -1.388 0.972 ----- 0.903 1.247 -0.336 RESID 7 (N): -4.746 0.013 ----- -0.733 -2.585 0.296 RESID 8 (H): 1.042 -0.234 ----- -0.245 1.470 0.981 RESID 9 (G): 2.250 ----- ----- -0.825 ----- -0.299 RESID 10 (D): 2.477 0.347 ----- -0.306 -0.376 0.369 RESID 11 (I): -2.584 -0.223 ----- 1.065 -0.430 -0.229 RESID 12 (V): 3.915 -0.135 ----- 1.294 -2.374 -0.128 RESID 13 (I): 1.283 -0.099 ----- 0.145 0.143 0.462 RESID 14 (K): -0.481 0.200 ----- -0.853 0.604 -0.041 RESID 15 (T): -3.825 -0.141 ----- -0.871 -0.362 -0.018 RESID 16 (F): -1.672 0.550 ----- -1.579 -0.490 -0.560 RESID 17 (D): -2.718 -0.799 ----- 0.431 -2.022 0.981 RESID 18 (D): -6.302 -0.198 ----- -1.105 -1.091 -0.190 RESID 19 (K): 1.474 0.000 ----- -0.239 0.330 -0.036 RESID 20 (A): 2.345 -0.408 ----- -0.922 -0.555 -0.642 RESID 21 (P): ----- 0.149 ----- 0.589 -0.268 ----- RESID 22 (E): 3.927 -0.146 ----- 0.473 -0.408 1.650 RESID 23 (T): 4.519 -0.540 ----- -0.399 -1.072 0.645 RESID 24 (V): 3.391 -0.269 ----- 1.462 -0.625 0.834 RESID 25 (K): 0.781 -0.089 ----- 0.735 -0.217 -0.835 RESID 26 (N): -1.124 -0.405 ----- 0.445 2.216 -0.183 RESID 27 (F): -1.954 0.096 ----- -0.495 0.756 0.020 RESID 28 (L): 0.965 -0.057 ----- -0.254 -0.076 0.627 RESID 29 (D): 2.402 -0.004 ----- 0.203 -1.376 -0.167 RESID 30 (Y): -0.482 -0.300 ----- 0.086 -0.568 -0.203 RESID 31 (C): -1.931 -0.168 ----- 0.732 -0.152 0.099 RESID 32 (R): 0.963 -0.246 ----- 0.795 0.293 0.725 RESID 33 (E): 0.354 -0.127 ----- 0.059 -0.422 0.223 RESID 34 (G): 0.409 ----- ----- 0.166 ----- -0.416 RESID 35 (F): 0.723 -0.546 ----- 2.064 0.551 -0.299 RESID 36 (Y): -4.143 -0.030 ----- -0.239 -0.898 -1.009 RESID 37 (N): 1.906 -0.760 ----- 0.002 -2.428 -0.583 RESID 38 (N): 2.066 -0.348 ----- 0.226 0.865 0.570 RESID 39 (T): -3.023 -0.231 ----- 0.171 1.469 -0.045 RESID 40 (I): -7.364 0.563 ----- 0.132 -1.163 -0.667 RESID 41 (F): -0.582 0.305 ----- 1.204 -0.440 0.101 RESID 42 (H): 2.056 -0.196 ----- 0.535 1.726 -0.031 RESID 43 (R): 5.290 -0.422 ----- 1.015 -1.659 -0.466 RESID 44 (V): 6.440 -0.256 ----- 0.823 -0.320 0.152 RESID 45 (I): 0.667 -0.279 ----- 0.653 -1.981 0.160 RESID 46 (N): 0.377 -0.382 ----- -0.159 -1.923 0.313 RESID 47 (G): 2.031 ----- ----- 0.182 ----- -1.365 RESID 48 (F): -2.200 0.297 ----- 1.307 -2.847 0.020 RESID 49 (M): -0.109 0.450 ----- 1.969 1.683 1.323 RESID 50 (I): -2.550 0.021 ----- 0.394 -0.198 -0.026 RESID 51 (Q): 2.766 0.281 ----- 0.024 -0.726 1.151 RESID 52 (G): 4.053 ----- ----- 1.147 ----- -0.299 RESID 53 (G): -0.367 ----- ----- -0.046 ----- 0.128 RESID 54 (G): 23.794 ----- ----- -0.088 ----- 1.370 RESID 55 (F): 4.857 -0.065 ----- 0.693 -0.639 2.089 RESID 56 (E): 0.318 -0.222 ----- 0.777 -0.615 0.416 RESID 57 (P): ----- -0.350 ----- 0.424 -0.712 ----- RESID 58 (G): 8.848 ----- ----- 0.108 ----- 1.454 RESID 59 (M): -2.089 0.014 ----- -1.228 -3.297 0.234 RESID 60 (K): 0.128 0.024 ----- -1.085 -0.424 -0.700 RESID 61 (Q): 3.799 -0.667 ----- 0.618 -1.032 0.231 RESID 62 (K): 2.612 -0.087 ----- 0.841 0.221 -0.717 RESID 63 (A): 1.878 -0.233 ----- 1.301 0.852 -0.328 RESID 64 (T): -2.904 0.298 ----- -1.838 2.371 0.342 RESID 65 (K): -6.928 -0.124 ----- 0.210 -3.114 -0.405 RESID 66 (E): -0.698 0.036 ----- -0.454 0.218 -0.778 RESID 67 (P): ----- 0.325 ----- -1.078 0.534 ----- RESID 68 (I): -11.108 0.015 ----- -1.068 1.490 -0.513 RESID 69 (K): -1.869 -0.667 ----- -0.401 -1.032 -0.551 RESID 70 (N): 6.472 -0.617 ----- 0.277 -1.430 1.654 RESID 71 (E): -0.058 0.215 ----- -1.393 1.007 -0.501 RESID 72 (A): -2.738 0.019 ----- 0.610 -0.499 1.277 RESID 73 (N): -2.174 0.321 ----- -1.025 -1.975 -0.383 RESID 74 (N): 1.687 -0.146 ----- -0.152 0.209 1.003 RESID 75 (G): 0.860 ----- ----- 0.304 ----- 0.480 RESID 76 (L): 1.067 -0.012 ----- -0.218 -1.647 -0.254 RESID 77 (K): 3.155 -0.384 ----- 0.235 -1.033 -0.040 RESID 78 (N): 2.556 -0.430 ----- 1.243 -2.766 0.269 RESID 79 (T): 1.393 -0.544 ----- 0.702 -1.360 -0.586 RESID 80 (R): 1.372 -0.649 ----- 0.491 -0.633 -0.049 RESID 81 (G): 1.900 ----- ----- -0.258 ----- -0.238 RESID 82 (T): -0.810 -0.031 ----- 1.855 0.625 0.429 RESID 83 (L): -1.525 -0.097 ----- 0.411 -2.211 -0.364 RESID 84 (A): -1.785 0.279 ----- -0.741 1.242 0.213 RESID 85 (M): -3.644 0.582 ----- -2.798 -4.212 -0.470 RESID 86 (A): -0.023 0.046 ----- 0.394 -1.495 -0.517 RESID 87 (R): -6.637 0.173 ----- -0.503 -0.823 -0.490 RESID 88 (T): -4.039 0.285 ----- -4.157 -1.337 -0.212 RESID 89 (Q): 1.487 -0.699 ----- 2.745 -2.524 -0.151 RESID 90 (A): -0.968 -0.584 ----- 0.380 -2.735 0.363 RESID 91 (P): ----- -0.714 ----- 1.031 -1.599 ----- RESID 92 (H): 3.398 -0.140 ----- -1.714 -0.841 -0.149 RESID 93 (S): -6.410 -0.265 ----- -0.135 2.108 -1.518 RESID 94 (A): 3.700 -0.570 ----- 2.202 1.391 0.959 RESID 95 (T): -6.609 0.255 ----- -3.934 0.586 0.837 RESID 96 (A): -1.837 -0.449 ----- -0.129 3.317 -0.372 RESID 97 (Q): -4.036 -0.453 ----- 2.942 -1.347 -0.284 RESID 98 (F): -1.656 0.294 ----- -1.224 0.287 -0.576 RESID 99 (F): 1.819 0.432 ----- -0.531 1.831 0.930 RESID 100 (I): -2.716 0.019 ----- -0.752 0.091 0.126 RESID 101 (N): -1.622 -0.376 ----- 2.172 1.460 -0.298 RESID 102 (V): -1.165 0.322 ----- -0.689 -2.338 -0.125 RESID 103 (V): 3.809 -0.113 ----- 1.046 0.450 0.796 RESID 104 (D): -3.707 -0.440 ----- 0.827 -1.972 -0.325 RESID 105 (N): 4.032 0.286 ----- -0.279 0.171 0.245 RESID 106 (D): -1.077 -0.010 ----- -0.308 -1.100 -0.576 RESID 107 (F): -0.420 0.125 ----- -1.775 -1.298 -0.446 RESID 108 (L): 3.278 0.036 ----- -0.818 0.884 -0.239 RESID 109 (N): -1.793 0.174 ----- 0.114 -1.277 -0.615 RESID 110 (F): 4.438 -0.516 ----- 0.348 -0.979 -0.103 RESID 111 (S): 0.392 -0.254 ----- -0.214 0.233 1.361 RESID 112 (G): 2.301 ----- ----- 0.323 ----- -1.600 RESID 113 (E): 0.376 -0.913 ----- -2.437 -2.363 -0.219 RESID 114 (S): 4.651 -0.179 ----- -1.121 ----- -0.384 RESID 115 (L): -6.915 0.249 ----- 1.703 -1.202 -0.206 RESID 116 (Q): -0.630 0.037 ----- 0.526 -0.138 0.036 RESID 117 (G): 0.503 ----- ----- 0.707 ----- -0.406 RESID 118 (W): 0.164 -0.615 ----- 7.272 1.705 0.034 RESID 119 (G): 13.630 ----- ----- 0.517 ----- -0.957 RESID 120 (Y): 1.256 0.162 ----- -0.036 -2.598 0.025 RESID 121 (C): 4.627 -0.418 ----- 1.036 -1.167 0.989 RESID 122 (V): -23.822 0.343 ----- -0.423 1.080 0.569 RESID 123 (F): -6.942 0.240 ----- -2.746 1.886 -0.406 RESID 124 (A): 5.921 -0.049 ----- 0.142 1.897 0.376 RESID 125 (E): -2.028 0.139 ----- 0.436 -0.725 0.016 RESID 126 (V): 2.662 -0.070 ----- -0.773 -0.793 0.566 RESID 127 (V): -4.199 0.140 ----- -2.465 -0.675 0.113 RESID 128 (D): 2.229 0.120 ----- 0.788 -1.339 -0.002 RESID 129 (G): 2.729 ----- ----- 0.189 ----- -0.660 RESID 130 (M): 2.884 0.304 ----- -2.013 -2.703 0.488 RESID 131 (D): -1.611 -0.220 ----- -0.687 -1.651 0.167 RESID 132 (V): 4.187 -0.382 ----- 0.830 -0.655 -0.431 RESID 133 (V): 0.176 -0.469 ----- -0.041 0.059 -0.993 RESID 134 (D): -0.921 -0.090 ----- -0.903 -1.222 0.080 RESID 135 (K): 2.830 -0.130 ----- 0.511 -0.021 0.120 RESID 136 (I): 3.610 -0.292 ----- 0.644 -0.599 -0.300 RESID 137 (K): -2.008 -0.499 ----- 0.968 -1.040 0.474 RESID 138 (G): -2.501 ----- ----- -0.762 ----- -0.718 RESID 139 (V): -2.001 0.197 ----- -2.741 1.462 -0.542 RESID 140 (A): 1.796 -0.253 ----- 0.668 -1.575 0.406 RESID 141 (T): 0.492 0.105 ----- -0.429 1.886 0.183 RESID 142 (G): -3.595 ----- ----- -0.499 ----- 0.177 RESID 143 (R): -1.735 0.439 ----- -0.824 0.178 0.065 RESID 144 (S): 0.539 -0.173 ----- -0.409 -2.268 -0.073 RESID 145 (G): 9.836 ----- ----- 0.353 ----- 0.023 RESID 146 (M): 8.073 -0.104 ----- -0.589 ----- 1.363 RESID 147 (H): 4.670 -0.383 ----- 0.784 -0.641 0.036 RESID 148 (Q): -2.994 0.054 ----- -0.802 1.513 0.034 RESID 149 (D): -0.980 ----- ----- ----- 0.552 -0.266 RESID 150 (V): 8.367 -0.275 ----- 1.243 -0.695 0.915 RESID 151 (P): ----- -0.291 ----- 1.432 -0.227 ----- RESID 152 (K): 4.381 -0.387 ----- 1.426 -1.148 0.010 RESID 153 (E): -2.265 0.056 ----- -1.338 0.135 -0.201 RESID 154 (D): 0.146 -0.389 ----- 2.348 -0.727 -0.506 RESID 155 (V): 4.340 -0.336 ----- 0.586 -1.423 1.318 RESID 156 (I): 0.254 -0.614 ----- 2.421 1.207 -1.279 RESID 157 (I): 1.491 -0.491 ----- 0.466 -0.009 0.214 RESID 158 (E): 1.028 -0.190 ----- 0.406 -0.721 0.091 RESID 159 (S): -1.900 -0.683 ----- 0.086 -2.305 -0.347 RESID 160 (V): -0.870 -0.193 ----- -0.399 -0.744 -0.647 RESID 161 (T): 0.732 -0.079 ----- 0.354 -0.774 -0.370 RESID 162 (V): 1.412 0.179 ----- -0.673 -0.056 0.384 RESID 163 (S): 0.164 -0.140 ----- 0.575 -0.004 -0.029 DATA CS_STAT_INFO N RMS: 4.413 ppm Count: 157 Average Difference: -0.340 +/- 4.414 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 161 Average Difference: 0.097 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 161 Average Difference: -0.068 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 144 Average Difference: 0.470 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 157 Average Difference: -0.020 +/- 0.629 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.825 2.951 RESID 2 (V): HA 4.775 4.775 4.771 0.004 RESID 2 (V): CA 61.024 61.024 60.781 0.243 RESID 2 (V): CB 35.131 35.131 34.658 0.473 RESID 2 (V): H 8.961 8.961 8.960 0.001 RESID 3 (T): N 121.749 121.749 123.909 -2.160 RESID 3 (T): HA 5.053 5.053 4.834 0.219 RESID 3 (T): CA 61.176 61.176 61.706 -0.530 RESID 3 (T): CB 70.356 70.356 69.871 0.485 RESID 3 (T): H 8.912 8.912 9.124 -0.212 RESID 4 (F): N 125.726 125.726 126.435 -0.709 RESID 4 (F): HA 4.795 4.795 4.998 -0.203 RESID 4 (F): CA 54.011 54.011 54.983 -0.972 RESID 4 (F): CB 38.721 38.721 40.198 -1.477 RESID 4 (F): H 9.442 9.442 9.136 0.306 RESID 5 (H): N 125.337 125.337 124.816 0.521 RESID 5 (H): HA 5.349 5.349 5.082 0.267 RESID 5 (H): CA 54.308 54.308 55.125 -0.817 RESID 5 (H): CB 26.517 26.517 29.953 -3.437 RESID 5 (H): H 8.897 8.897 9.500 -0.603 RESID 6 (T): N 115.752 115.752 117.731 -1.979 RESID 6 (T): HA 6.126 6.126 5.110 1.016 RESID 6 (T): CA 60.220 60.220 59.643 0.577 RESID 6 (T): CB 72.515 72.515 71.513 1.002 RESID 6 (T): H 7.881 7.881 8.096 -0.215 RESID 7 (N): N 119.451 119.451 123.978 -4.527 RESID 7 (N): HA 4.575 4.575 4.553 0.022 RESID 7 (N): CA 54.493 54.493 54.986 -0.493 RESID 7 (N): CB 35.334 35.334 37.892 -2.558 RESID 7 (N): H 9.334 9.334 9.023 0.311 RESID 8 (H): N 118.490 118.490 116.992 1.498 RESID 8 (H): HA 4.491 4.491 4.760 -0.269 RESID 8 (H): CA 56.790 56.790 56.916 -0.126 RESID 8 (H): CB 32.634 32.634 31.261 1.373 RESID 8 (H): H 8.663 8.663 7.630 1.033 RESID 9 (G): N 108.550 108.550 106.582 1.968 RESID 9 (G): CA 43.600 43.600 44.455 -0.855 RESID 9 (G): H 7.320 7.320 7.632 -0.312 RESID 10 (D): N 123.900 123.900 121.537 2.363 RESID 10 (D): HA 5.620 5.620 5.289 0.331 RESID 10 (D): CA 54.310 54.310 54.664 -0.354 RESID 10 (D): CB 41.500 41.500 41.843 -0.343 RESID 10 (D): H 8.857 8.857 8.486 0.371 RESID 11 (I): N 121.150 121.150 123.470 -2.320 RESID 11 (I): HA 4.336 4.336 4.593 -0.257 RESID 11 (I): CA 61.276 61.276 60.204 1.072 RESID 11 (I): CB 41.659 41.659 41.985 -0.326 RESID 11 (I): H 8.638 8.638 8.780 -0.142 RESID 12 (V): N 129.487 129.487 124.869 4.618 RESID 12 (V): HA 4.531 4.531 4.762 -0.231 RESID 12 (V): CA 62.310 62.310 60.649 1.661 RESID 12 (V): CB 32.242 32.242 34.721 -2.479 RESID 12 (V): H 8.771 8.771 8.861 -0.090 RESID 13 (I): N 127.702 127.702 126.306 1.396 RESID 13 (I): HA 4.670 4.670 4.789 -0.119 RESID 13 (I): CA 59.738 59.738 59.411 0.327 RESID 13 (I): CB 41.559 41.559 41.484 0.075 RESID 13 (I): H 9.527 9.527 9.047 0.480 RESID 14 (K): N 126.574 126.574 126.623 -0.049 RESID 14 (K): HA 4.777 4.777 4.556 0.221 RESID 14 (K): CA 53.843 53.843 53.765 0.078 RESID 14 (K): CB 35.500 35.500 34.606 0.894 RESID 14 (K): H 8.684 8.684 8.819 -0.135 RESID 15 (T): N 113.811 113.811 117.817 -4.006 RESID 15 (T): HA 4.130 4.130 4.239 -0.109 RESID 15 (T): CA 59.806 59.806 60.913 -1.107 RESID 15 (T): CB 69.319 69.319 69.482 -0.163 RESID 15 (T): H 8.343 8.343 8.377 -0.034 RESID 16 (F): N 122.611 122.611 123.992 -1.381 RESID 16 (F): HA 5.275 5.275 4.738 0.537 RESID 16 (F): CA 53.290 53.290 54.622 -1.332 RESID 16 (F): CB 36.370 36.370 36.892 -0.522 RESID 16 (F): H 8.315 8.315 8.892 -0.577 RESID 17 (D): N 120.182 120.182 123.042 -2.860 RESID 17 (D): HA 3.762 3.762 4.569 -0.807 RESID 17 (D): CA 57.958 57.958 57.578 0.380 RESID 17 (D): CB 38.949 38.949 40.973 -2.024 RESID 17 (D): H 9.106 9.106 8.130 0.976 RESID 18 (D): N 111.686 111.686 118.906 -7.220 RESID 18 (D): HA 4.375 4.375 4.520 -0.145 RESID 18 (D): CA 55.023 55.023 56.321 -1.298 RESID 18 (D): CB 39.763 39.763 40.654 -0.891 RESID 18 (D): H 8.584 8.584 8.663 -0.079 RESID 19 (K): N 118.003 118.003 116.892 1.111 RESID 19 (K): HA 4.436 4.436 4.406 0.030 RESID 19 (K): CA 55.387 55.387 56.107 -0.720 RESID 19 (K): CB 33.867 33.867 33.656 0.211 RESID 19 (K): H 7.333 7.333 7.534 -0.201 RESID 20 (A): N 123.657 123.657 121.852 1.805 RESID 20 (A): HA 4.618 4.618 5.018 -0.400 RESID 20 (A): CA 50.117 50.117 50.828 -0.711 RESID 20 (A): CB 18.235 18.235 18.956 -0.721 RESID 20 (A): H 7.560 7.560 8.230 -0.670 RESID 21 (P): HA 4.424 4.424 4.301 0.123 RESID 21 (P): CA 66.277 66.277 65.598 0.679 RESID 21 (P): CB 31.508 31.508 31.832 -0.325 RESID 22 (E): N 122.557 122.557 118.716 3.841 RESID 22 (E): HA 4.012 4.012 4.165 -0.153 RESID 22 (E): CA 59.624 59.624 59.167 0.457 RESID 22 (E): CB 28.480 28.480 28.856 -0.376 RESID 22 (E): H 9.855 9.855 8.200 1.655 RESID 23 (T): N 122.201 122.201 118.282 3.919 RESID 23 (T): HA 3.584 3.584 4.069 -0.485 RESID 23 (T): CA 66.554 66.554 67.424 -0.870 RESID 23 (T): CB 67.614 67.614 68.562 -0.948 RESID 23 (T): H 9.390 9.390 8.803 0.587 RESID 24 (V): N 125.111 125.111 122.054 3.057 RESID 24 (V): HA 3.485 3.485 3.696 -0.211 RESID 24 (V): CA 68.307 68.307 67.347 0.960 RESID 24 (V): CB 30.889 30.889 31.648 -0.759 RESID 24 (V): H 9.359 9.359 8.525 0.834 RESID 25 (K): N 121.050 121.050 120.106 0.944 RESID 25 (K): HA 3.868 3.868 3.952 -0.084 RESID 25 (K): CA 60.239 60.239 59.334 0.904 RESID 25 (K): CB 31.697 31.697 31.808 -0.112 RESID 25 (K): H 7.686 7.686 8.477 -0.791 RESID 26 (N): N 116.337 116.337 117.581 -1.244 RESID 26 (N): HA 4.056 4.056 4.451 -0.395 RESID 26 (N): CA 56.559 56.559 56.049 0.510 RESID 26 (N): CB 40.692 40.692 38.436 2.256 RESID 26 (N): H 7.535 7.535 7.977 -0.442 RESID 27 (F): N 119.858 119.858 121.780 -1.922 RESID 27 (F): HA 4.539 4.539 4.412 0.127 RESID 27 (F): CA 60.933 60.933 61.532 -0.599 RESID 27 (F): CB 39.831 39.831 39.045 0.786 RESID 27 (F): H 7.867 7.867 8.161 -0.294 RESID 28 (L): N 120.761 120.761 119.957 0.804 RESID 28 (L): HA 3.743 3.743 3.740 0.003 RESID 28 (L): CA 57.868 57.868 58.137 -0.269 RESID 28 (L): CB 41.254 41.254 41.374 -0.120 RESID 28 (L): H 9.377 9.377 8.706 0.671 RESID 29 (D): N 121.607 121.607 119.211 2.396 RESID 29 (D): HA 4.295 4.295 4.309 -0.014 RESID 29 (D): CA 57.829 57.829 57.597 0.232 RESID 29 (D): CB 39.026 39.026 40.409 -1.383 RESID 29 (D): H 8.374 8.374 8.530 -0.156 RESID 30 (Y): N 118.959 118.959 119.568 -0.609 RESID 30 (Y): HA 4.005 4.005 4.309 -0.304 RESID 30 (Y): CA 61.747 61.747 61.765 -0.018 RESID 30 (Y): CB 37.739 37.739 38.311 -0.572 RESID 30 (Y): H 7.287 7.287 7.541 -0.254 RESID 31 (C): N 116.202 116.202 117.843 -1.641 RESID 31 (C): HA 4.034 4.034 4.177 -0.143 RESID 31 (C): CA 64.403 64.403 63.906 0.497 RESID 31 (C): CB 27.221 27.221 27.152 0.069 RESID 31 (C): H 8.336 8.336 8.175 0.161 RESID 32 (R): N 121.949 121.949 121.103 0.846 RESID 32 (R): HA 3.862 3.862 4.102 -0.240 RESID 32 (R): CA 59.719 59.719 58.946 0.774 RESID 32 (R): CB 30.374 30.374 30.076 0.298 RESID 32 (R): H 9.077 9.077 8.351 0.726 RESID 33 (E): N 116.667 116.667 116.697 -0.030 RESID 33 (E): HA 4.187 4.187 4.331 -0.144 RESID 33 (E): CA 56.448 56.448 56.447 0.001 RESID 33 (E): CB 29.258 29.258 29.439 -0.181 RESID 33 (E): H 7.920 7.920 7.858 0.062 RESID 34 (G): N 107.273 107.273 106.655 0.618 RESID 34 (G): CA 45.398 45.398 45.266 0.132 RESID 34 (G): H 7.533 7.533 7.581 -0.048 RESID 35 (F): N 122.134 122.134 121.428 0.706 RESID 35 (F): HA 3.665 3.665 4.240 -0.575 RESID 35 (F): CA 61.605 61.605 59.567 2.038 RESID 35 (F): CB 40.070 40.070 39.562 0.507 RESID 35 (F): H 8.129 8.129 8.508 -0.379 RESID 36 (Y): N 111.250 111.250 115.409 -4.159 RESID 36 (Y): HA 4.324 4.324 4.377 -0.053 RESID 36 (Y): CA 57.678 57.678 58.144 -0.466 RESID 36 (Y): CB 37.460 37.460 38.520 -1.060 RESID 36 (Y): H 7.355 7.355 8.388 -1.033 RESID 37 (N): N 121.890 121.890 119.782 2.108 RESID 37 (N): HA 3.825 3.825 4.621 -0.796 RESID 37 (N): CA 54.179 54.179 54.032 0.147 RESID 37 (N): CB 35.855 35.855 38.301 -2.446 RESID 37 (N): H 7.106 7.106 7.676 -0.570 RESID 38 (N): N 121.572 121.572 119.375 2.197 RESID 38 (N): HA 4.048 4.048 4.413 -0.365 RESID 38 (N): CA 54.720 54.720 54.507 0.213 RESID 38 (N): CB 38.538 38.538 37.739 0.799 RESID 38 (N): H 9.235 9.235 8.672 0.563 RESID 39 (T): N 104.540 104.540 107.809 -3.269 RESID 39 (T): HA 5.006 5.006 5.395 -0.389 RESID 39 (T): CA 59.979 59.979 59.855 0.124 RESID 39 (T): CB 72.789 72.789 71.484 1.304 RESID 39 (T): H 7.328 7.328 7.416 -0.088 RESID 40 (I): N 108.904 108.904 115.199 -6.295 RESID 40 (I): HA 5.669 5.669 5.142 0.527 RESID 40 (I): CA 58.800 58.800 58.485 0.315 RESID 40 (I): CB 39.724 39.724 42.137 -2.413 RESID 40 (I): H 7.943 7.943 8.484 -0.541 RESID 41 (F): N 122.068 122.068 122.344 -0.276 RESID 41 (F): HA 4.960 4.960 4.737 0.223 RESID 41 (F): CA 58.817 58.817 57.839 0.978 RESID 41 (F): CB 37.410 37.410 38.249 -0.839 RESID 41 (F): H 8.289 8.289 8.724 -0.435 RESID 42 (H): N 121.477 121.477 119.276 2.201 RESID 42 (H): HA 4.276 4.276 4.607 -0.331 RESID 42 (H): CA 56.598 56.598 56.053 0.545 RESID 42 (H): CB 31.663 31.663 30.601 1.062 RESID 42 (H): H 7.862 7.862 7.758 0.104 RESID 43 (R): N 123.403 123.403 118.492 4.911 RESID 43 (R): HA 4.616 4.616 4.774 -0.158 RESID 43 (R): CA 55.318 55.318 55.136 0.181 RESID 43 (R): CB 32.275 32.275 33.567 -1.292 RESID 43 (R): H 6.933 6.933 7.248 -0.315 RESID 44 (V): N 129.359 129.359 123.741 5.618 RESID 44 (V): HA 4.140 4.140 4.837 -0.697 RESID 44 (V): CA 62.374 62.374 59.778 2.596 RESID 44 (V): CB 35.191 35.191 35.045 0.146 RESID 44 (V): H 9.023 9.023 8.548 0.475 RESID 45 (I): N 126.532 126.532 125.231 1.301 RESID 45 (I): HA 4.236 4.236 4.490 -0.254 RESID 45 (I): CA 60.464 60.464 59.630 0.834 RESID 45 (I): CB 39.950 39.950 41.878 -1.928 RESID 45 (I): H 8.243 8.243 8.034 0.209 RESID 46 (N): N 128.015 128.015 127.584 0.431 RESID 46 (N): HA 4.161 4.161 4.518 -0.357 RESID 46 (N): CA 54.341 54.341 54.502 -0.161 RESID 46 (N): CB 36.674 36.674 38.514 -1.840 RESID 46 (N): H 9.127 9.127 8.902 0.225 RESID 47 (G): N 110.314 110.314 108.575 1.739 RESID 47 (G): CA 45.630 45.630 45.380 0.250 RESID 47 (G): H 7.542 7.542 8.908 -1.366 RESID 48 (F): N 116.701 116.701 118.887 -2.186 RESID 48 (F): HA 5.142 5.142 4.839 0.303 RESID 48 (F): CA 57.500 57.500 56.271 1.229 RESID 48 (F): CB 38.328 38.328 41.200 -2.872 RESID 48 (F): H 7.800 7.800 7.892 -0.092 RESID 49 (M): N 117.710 117.710 117.715 -0.005 RESID 49 (M): HA 5.027 5.027 4.494 0.533 RESID 49 (M): CA 55.009 55.009 53.247 1.762 RESID 49 (M): CB 35.120 35.120 33.170 1.950 RESID 49 (M): H 8.363 8.363 6.931 1.432 RESID 50 (I): N 110.774 110.774 112.958 -2.184 RESID 50 (I): HA 4.867 4.867 4.942 -0.075 RESID 50 (I): CA 59.735 59.735 59.337 0.399 RESID 50 (I): CB 40.261 40.261 40.636 -0.375 RESID 50 (I): H 7.749 7.749 7.777 -0.028 RESID 51 (Q): N 127.997 127.997 125.449 2.548 RESID 51 (Q): HA 5.201 5.201 4.930 0.271 RESID 51 (Q): CA 54.052 54.052 53.769 0.283 RESID 51 (Q): CB 31.684 31.684 32.711 -1.027 RESID 51 (Q): H 9.198 9.198 8.617 0.581 RESID 52 (G): N 111.413 111.413 108.374 3.039 RESID 52 (G): CA 45.293 45.293 44.167 1.126 RESID 52 (G): H 8.037 8.037 8.345 -0.308 RESID 53 (G): N 106.177 106.177 106.195 -0.018 RESID 53 (G): CA 46.077 46.077 46.289 -0.212 RESID 53 (G): H 8.334 8.334 8.194 0.140 RESID 54 (G): N 129.939 129.939 106.825 23.114 RESID 54 (G): CA 44.412 44.412 44.439 -0.027 RESID 54 (G): H 9.068 9.068 8.312 0.756 RESID 55 (F): N 121.195 121.195 116.566 4.629 RESID 55 (F): HA 4.887 4.887 5.000 -0.113 RESID 55 (F): CA 56.698 56.698 56.312 0.386 RESID 55 (F): CB 41.846 41.846 42.567 -0.721 RESID 55 (F): H 9.329 9.329 7.368 1.961 RESID 56 (E): N 120.126 120.126 119.927 0.199 RESID 56 (E): HA 4.848 4.848 5.113 -0.265 RESID 56 (E): CA 54.199 54.199 53.566 0.633 RESID 56 (E): CB 29.452 29.452 30.059 -0.607 RESID 56 (E): H 8.531 8.531 8.185 0.346 RESID 57 (P): HA 3.990 3.990 4.349 -0.359 RESID 57 (P): CA 64.863 64.863 64.391 0.472 RESID 57 (P): CB 30.868 30.868 31.667 -0.799 RESID 58 (G): N 113.477 113.477 104.782 8.695 RESID 58 (G): CA 44.366 44.366 44.106 0.260 RESID 58 (G): H 9.454 9.454 8.084 1.370 RESID 59 (M): N 114.007 114.007 116.162 -2.155 RESID 59 (M): HA 3.946 3.946 3.826 0.120 RESID 59 (M): CA 54.650 54.650 55.361 -0.710 RESID 59 (M): CB 25.875 25.875 28.979 -3.104 RESID 59 (M): H 8.027 8.027 7.964 0.063 RESID 60 (K): N 120.420 120.420 120.153 0.267 RESID 60 (K): HA 4.466 4.466 4.546 -0.080 RESID 60 (K): CA 54.958 54.958 55.351 -0.393 RESID 60 (K): CB 32.310 32.310 33.202 -0.892 RESID 60 (K): H 6.996 6.996 7.691 -0.695 RESID 61 (Q): N 130.250 130.250 126.214 4.036 RESID 61 (Q): HA 3.386 3.386 4.356 -0.970 RESID 61 (Q): CA 56.779 56.779 56.087 0.693 RESID 61 (Q): CB 28.441 28.441 29.375 -0.934 RESID 61 (Q): H 8.965 8.965 8.806 0.159 RESID 62 (K): N 126.196 126.196 127.012 -0.816 RESID 62 (K): HA 4.130 4.130 4.327 -0.197 RESID 62 (K): CA 56.690 56.690 55.757 0.933 RESID 62 (K): CB 32.772 32.772 32.586 0.186 RESID 62 (K): H 7.323 7.323 8.332 -1.009 RESID 63 (A): N 127.588 127.588 125.005 2.583 RESID 63 (A): HA 4.284 4.284 4.499 -0.215 RESID 63 (A): CA 52.645 52.645 51.545 1.100 RESID 63 (A): CB 18.373 18.373 17.176 1.197 RESID 63 (A): H 8.458 8.458 8.674 -0.216 RESID 64 (T): N 111.370 111.370 113.926 -2.556 RESID 64 (T): HA 4.550 4.550 4.243 0.307 RESID 64 (T): CA 60.554 60.554 62.086 -1.532 RESID 64 (T): CB 71.700 71.700 69.504 2.196 RESID 64 (T): H 8.122 8.122 7.784 0.338 RESID 65 (K): N 118.451 118.451 125.588 -7.137 RESID 65 (K): HA 4.419 4.419 4.540 -0.121 RESID 65 (K): CA 55.346 55.346 55.135 0.211 RESID 65 (K): CB 32.482 32.482 35.504 -3.022 RESID 65 (K): H 7.879 7.879 8.248 -0.369 RESID 66 (E): N 118.805 118.805 119.574 -0.769 RESID 66 (E): HA 4.157 4.157 4.131 0.026 RESID 66 (E): CA 55.882 55.882 56.303 -0.421 RESID 66 (E): CB 28.350 28.350 28.232 0.118 RESID 66 (E): H 7.872 7.872 8.675 -0.803 RESID 67 (P): HA 4.854 4.854 4.508 0.346 RESID 67 (P): CA 62.155 62.155 63.332 -1.177 RESID 67 (P): CB 32.690 32.690 32.231 0.459 RESID 68 (I): N 112.686 112.686 123.511 -10.825 RESID 68 (I): HA 4.437 4.437 4.527 -0.090 RESID 68 (I): CA 58.971 58.971 59.624 -0.653 RESID 68 (I): CB 41.525 41.525 40.761 0.764 RESID 68 (I): H 8.235 8.235 8.424 -0.189 RESID 69 (K): N 121.199 121.199 121.502 -0.303 RESID 69 (K): HA 3.941 3.941 4.689 -0.748 RESID 69 (K): CA 55.060 55.060 54.343 0.717 RESID 69 (K): CB 32.140 32.140 32.913 -0.773 RESID 69 (K): H 7.849 7.849 8.233 -0.384 RESID 70 (N): N 126.585 126.585 119.872 6.713 RESID 70 (N): HA 4.222 4.222 4.625 -0.403 RESID 70 (N): CA 53.328 53.328 53.787 -0.459 RESID 70 (N): CB 37.137 37.137 38.513 -1.376 RESID 70 (N): H 10.816 10.816 8.878 1.938 RESID 71 (E): N 126.223 126.223 124.373 1.850 RESID 71 (E): HA 4.653 4.653 4.900 -0.247 RESID 71 (E): CA 55.597 55.597 56.534 -0.937 RESID 71 (E): CB 29.780 29.780 29.750 0.030 RESID 71 (E): H 8.202 8.202 8.798 -0.596 RESID 72 (A): N 120.736 120.736 123.311 -2.575 RESID 72 (A): HA 4.232 4.232 4.124 0.108 RESID 72 (A): CA 55.120 55.120 54.808 0.312 RESID 72 (A): CB 18.506 18.506 18.915 -0.409 RESID 72 (A): H 9.149 9.149 8.921 0.228 RESID 73 (N): N 114.744 114.744 115.519 -0.775 RESID 73 (N): HA 3.181 3.181 2.239 0.942 RESID 73 (N): CA 52.331 52.331 54.092 -1.761 RESID 73 (N): CB 34.676 34.676 36.818 -2.142 RESID 73 (N): H 7.892 7.892 8.634 -0.742 RESID 74 (N): N 119.796 119.796 117.676 2.120 RESID 74 (N): HA 4.379 4.379 4.563 -0.184 RESID 74 (N): CA 52.767 52.767 53.694 -0.928 RESID 74 (N): CB 38.415 38.415 38.654 -0.239 RESID 74 (N): H 8.408 8.408 7.316 1.092 RESID 75 (G): N 108.891 108.891 107.269 1.622 RESID 75 (G): CA 45.627 45.627 45.122 0.505 RESID 75 (G): H 7.971 7.971 7.833 0.138 RESID 76 (L): N 120.602 120.602 119.532 1.070 RESID 76 (L): HA 4.311 4.311 4.338 -0.027 RESID 76 (L): CA 54.599 54.599 54.917 -0.318 RESID 76 (L): CB 41.088 41.088 42.669 -1.581 RESID 76 (L): H 7.734 7.734 7.456 0.278 RESID 77 (K): N 121.982 121.982 119.723 2.259 RESID 77 (K): HA 4.450 4.450 4.741 -0.291 RESID 77 (K): CA 55.001 55.001 55.275 -0.274 RESID 77 (K): CB 34.700 34.700 35.423 -0.723 RESID 77 (K): H 8.161 8.161 8.275 -0.114 RESID 78 (N): N 124.764 124.764 121.402 3.362 RESID 78 (N): HA 4.667 4.667 5.132 -0.465 RESID 78 (N): CA 54.314 54.314 52.785 1.528 RESID 78 (N): CB 37.130 37.130 40.893 -3.763 RESID 78 (N): H 9.564 9.564 9.174 0.390 RESID 79 (T): N 114.955 114.955 113.476 1.479 RESID 79 (T): HA 4.263 4.263 4.908 -0.645 RESID 79 (T): CA 60.774 60.774 59.990 0.784 RESID 79 (T): CB 70.347 70.347 71.910 -1.563 RESID 79 (T): H 8.190 8.190 8.477 -0.287 RESID 80 (R): N 124.080 124.080 122.830 1.250 RESID 80 (R): HA 3.203 3.203 4.111 -0.908 RESID 80 (R): CA 58.487 58.487 55.985 2.502 RESID 80 (R): CB 28.909 28.909 28.991 -0.082 RESID 80 (R): H 9.203 9.203 9.290 -0.087 RESID 81 (G): N 115.741 115.741 114.890 0.851 RESID 81 (G): CA 45.071 45.071 45.319 -0.248 RESID 81 (G): H 8.976 8.976 9.209 -0.233 RESID 82 (T): N 110.362 110.362 111.835 -1.473 RESID 82 (T): HA 4.623 4.623 4.599 0.024 RESID 82 (T): CA 61.694 61.694 60.132 1.562 RESID 82 (T): CB 72.230 72.230 71.494 0.736 RESID 82 (T): H 8.070 8.070 7.488 0.582 RESID 83 (L): N 121.341 121.341 122.948 -1.607 RESID 83 (L): HA 5.219 5.219 5.343 -0.124 RESID 83 (L): CA 54.350 54.350 53.966 0.384 RESID 83 (L): CB 43.519 43.519 46.201 -2.682 RESID 83 (L): H 7.918 7.918 8.274 -0.356 RESID 84 (A): N 121.663 121.663 123.557 -1.894 RESID 84 (A): HA 5.517 5.517 5.251 0.266 RESID 84 (A): CA 49.069 49.069 49.625 -0.556 RESID 84 (A): CB 23.985 23.985 22.527 1.458 RESID 84 (A): H 8.053 8.053 7.999 0.054 RESID 85 (M): N 115.338 115.338 118.818 -3.480 RESID 85 (M): HA 5.241 5.241 4.697 0.544 RESID 85 (M): CA 52.707 52.707 52.956 -0.249 RESID 85 (M): CB 29.801 29.801 32.082 -2.281 RESID 85 (M): H 7.539 7.539 8.214 -0.675 RESID 86 (A): N 126.558 126.558 126.257 0.301 RESID 86 (A): HA 4.683 4.683 4.843 -0.160 RESID 86 (A): CA 51.207 51.207 51.441 -0.234 RESID 86 (A): CB 19.416 19.416 20.412 -0.996 RESID 86 (A): H 8.287 8.287 8.663 -0.376 RESID 87 (R): N 113.623 113.623 120.434 -6.811 RESID 87 (R): HA 4.634 4.634 4.792 -0.158 RESID 87 (R): CA 55.768 55.768 55.136 0.631 RESID 87 (R): CB 29.722 29.722 32.461 -2.739 RESID 87 (R): H 8.031 8.031 8.565 -0.534 RESID 88 (T): N 111.627 111.627 114.806 -3.179 RESID 88 (T): HA 4.624 4.624 4.346 0.278 RESID 88 (T): CA 60.554 60.554 64.918 -4.364 RESID 88 (T): CB 68.430 68.430 69.715 -1.285 RESID 88 (T): H 7.892 7.892 8.510 -0.618 RESID 89 (Q): N 117.361 117.361 117.899 -0.538 RESID 89 (Q): HA 3.851 3.851 4.427 -0.576 RESID 89 (Q): CA 58.911 58.911 57.044 1.867 RESID 89 (Q): CB 28.370 28.370 30.329 -1.960 RESID 89 (Q): H 8.188 8.188 8.405 -0.217 RESID 90 (A): N 122.998 122.998 123.868 -0.870 RESID 90 (A): HA 4.345 4.345 4.619 -0.274 RESID 90 (A): CA 49.726 49.726 50.574 -0.848 RESID 90 (A): CB 17.174 17.174 17.972 -0.798 RESID 90 (A): H 7.962 7.962 8.135 -0.173 RESID 91 (P): HA 3.468 3.468 3.929 -0.461 RESID 91 (P): CA 65.437 65.437 64.225 1.212 RESID 91 (P): CB 29.969 29.969 31.407 -1.438 RESID 92 (H): N 118.470 118.470 114.117 4.353 RESID 92 (H): HA 4.824 4.824 4.948 -0.124 RESID 92 (H): CA 54.201 54.201 55.069 -0.868 RESID 92 (H): CB 28.309 28.309 28.984 -0.675 RESID 92 (H): H 7.977 7.977 7.959 0.018 RESID 93 (S): N 108.425 108.425 114.857 -6.432 RESID 93 (S): HA 4.380 4.380 4.612 -0.232 RESID 93 (S): CA 57.696 57.696 57.883 -0.187 RESID 93 (S): CB 65.924 65.924 63.879 2.045 RESID 93 (S): H 6.374 6.374 7.683 -1.309 RESID 94 (A): N 130.109 130.109 125.851 4.258 RESID 94 (A): HA 4.276 4.276 5.035 -0.759 RESID 94 (A): CA 54.173 54.173 51.447 2.726 RESID 94 (A): CB 20.366 20.366 19.268 1.097 RESID 94 (A): H 8.543 8.543 7.421 1.122 RESID 95 (T): N 110.794 110.794 116.902 -6.108 RESID 95 (T): HA 4.722 4.722 4.415 0.307 RESID 95 (T): CA 59.725 59.725 63.302 -3.577 RESID 95 (T): CB 70.157 70.157 69.650 0.507 RESID 95 (T): H 8.925 8.925 8.030 0.895 RESID 96 (A): N 121.615 121.615 123.714 -2.099 RESID 96 (A): HA 4.427 4.427 4.784 -0.357 RESID 96 (A): CA 51.536 51.536 51.464 0.072 RESID 96 (A): CB 23.216 23.216 19.009 4.207 RESID 96 (A): H 7.954 7.954 8.219 -0.265 RESID 97 (Q): N 115.548 115.548 117.278 -1.730 RESID 97 (Q): HA 4.629 4.629 5.120 -0.491 RESID 97 (Q): CA 57.388 57.388 54.217 3.171 RESID 97 (Q): CB 30.757 30.757 33.036 -2.279 RESID 97 (Q): H 7.866 7.866 8.007 -0.141 RESID 98 (F): N 117.593 117.593 118.247 -0.654 RESID 98 (F): HA 5.788 5.788 5.573 0.215 RESID 98 (F): CA 54.655 54.655 55.929 -1.274 RESID 98 (F): CB 43.225 43.225 43.010 0.215 RESID 98 (F): H 7.623 7.623 8.482 -0.859 RESID 99 (F): N 116.226 116.226 114.799 1.427 RESID 99 (F): HA 5.732 5.732 5.251 0.481 RESID 99 (F): CA 55.049 55.049 55.435 -0.386 RESID 99 (F): CB 44.020 44.020 42.212 1.808 RESID 99 (F): H 9.518 9.518 8.769 0.749 RESID 100 (I): N 117.687 117.687 120.424 -2.737 RESID 100 (I): HA 4.827 4.827 4.856 -0.029 RESID 100 (I): CA 59.349 59.349 60.065 -0.716 RESID 100 (I): CB 39.669 39.669 40.057 -0.388 RESID 100 (I): H 9.136 9.136 9.087 0.049 RESID 101 (N): N 126.524 126.524 128.150 -1.626 RESID 101 (N): HA 4.459 4.459 4.741 -0.282 RESID 101 (N): CA 55.733 55.733 53.375 2.358 RESID 101 (N): CB 39.926 39.926 38.088 1.838 RESID 101 (N): H 8.877 8.877 9.233 -0.356 RESID 102 (V): N 117.660 117.660 123.487 -5.827 RESID 102 (V): HA 4.411 4.411 3.949 0.462 RESID 102 (V): CA 61.907 61.907 62.981 -1.074 RESID 102 (V): CB 30.370 30.370 32.618 -2.248 RESID 102 (V): H 7.700 7.700 8.015 -0.316 RESID 103 (V): N 116.637 116.637 112.034 4.603 RESID 103 (V): HA 4.353 4.353 4.426 -0.073 RESID 103 (V): CA 59.659 59.659 58.786 0.873 RESID 103 (V): CB 35.510 35.510 34.387 1.123 RESID 103 (V): H 7.753 7.753 7.117 0.636 RESID 104 (D): N 118.510 118.510 122.095 -3.585 RESID 104 (D): HA 4.255 4.255 4.647 -0.392 RESID 104 (D): CA 55.500 55.500 55.014 0.486 RESID 104 (D): CB 39.088 39.088 41.039 -1.951 RESID 104 (D): H 8.171 8.171 8.505 -0.334 RESID 105 (N): N 128.132 128.132 122.681 5.451 RESID 105 (N): HA 5.079 5.079 4.778 0.301 RESID 105 (N): CA 51.529 51.529 52.311 -0.782 RESID 105 (N): CB 39.135 39.135 39.105 0.030 RESID 105 (N): H 8.352 8.352 8.037 0.315 RESID 106 (D): N 121.636 121.636 121.155 0.481 RESID 106 (D): HA 4.271 4.271 4.627 -0.356 RESID 106 (D): CA 56.787 56.787 56.297 0.490 RESID 106 (D): CB 39.805 39.805 40.513 -0.708 RESID 106 (D): H 8.203 8.203 8.854 -0.651 RESID 107 (F): N 114.525 114.525 115.520 -0.995 RESID 107 (F): HA 4.498 4.498 4.371 0.127 RESID 107 (F): CA 57.395 57.395 59.005 -1.610 RESID 107 (F): CB 36.780 36.780 37.558 -0.778 RESID 107 (F): H 7.388 7.388 7.636 -0.248 RESID 108 (L): N 121.576 121.576 117.534 4.042 RESID 108 (L): HA 4.466 4.466 4.477 -0.011 RESID 108 (L): CA 54.478 54.478 55.397 -0.919 RESID 108 (L): CB 42.099 42.099 41.402 0.697 RESID 108 (L): H 7.163 7.163 7.280 -0.117 RESID 109 (N): N 116.121 116.121 117.796 -1.675 RESID 109 (N): HA 5.149 5.149 4.831 0.318 RESID 109 (N): CA 52.970 52.970 53.244 -0.274 RESID 109 (N): CB 38.119 38.119 38.970 -0.851 RESID 109 (N): H 7.312 7.312 7.580 -0.268 RESID 110 (F): N 124.182 124.182 121.519 2.663 RESID 110 (F): HA 4.252 4.252 4.514 -0.262 RESID 110 (F): CA 59.055 59.055 59.884 -0.829 RESID 110 (F): CB 39.793 39.793 40.039 -0.246 RESID 110 (F): H 8.825 8.825 8.042 0.783 RESID 111 (S): N 122.136 122.136 120.025 2.111 RESID 111 (S): HA 4.179 4.179 4.278 -0.099 RESID 111 (S): CA 57.521 57.521 57.507 0.014 RESID 111 (S): CB 64.617 64.617 64.198 0.419 RESID 111 (S): H 9.456 9.456 7.616 1.840 RESID 112 (G): N 110.435 110.435 108.379 2.056 RESID 112 (G): CA 45.378 45.378 44.252 1.126 RESID 112 (G): H 5.514 5.514 5.656 -0.142 RESID 113 (E): N 118.926 118.926 115.896 3.030 RESID 113 (E): HA 2.647 2.647 3.500 -0.853 RESID 113 (E): CA 54.970 54.970 57.066 -2.096 RESID 113 (E): CB 26.663 26.663 29.440 -2.777 RESID 113 (E): H 7.862 7.862 7.819 0.043 RESID 114 (S): N 119.323 119.323 113.058 6.265 RESID 114 (S): HA 4.625 4.625 4.754 -0.129 RESID 114 (S): CA 56.279 56.279 55.562 0.717 RESID 114 (S): H 7.621 7.621 7.453 0.168 RESID 115 (L): N 122.373 122.373 127.821 -5.448 RESID 115 (L): HA 4.117 4.117 4.341 -0.224 RESID 115 (L): CA 58.960 58.960 56.770 2.189 RESID 115 (L): CB 41.125 41.125 41.381 -0.256 RESID 115 (L): H 8.745 8.745 9.006 -0.261 RESID 116 (Q): N 114.490 114.490 115.395 -0.905 RESID 116 (Q): HA 4.262 4.262 4.256 0.006 RESID 116 (Q): CA 57.127 57.127 56.669 0.458 RESID 116 (Q): CB 28.197 28.197 28.800 -0.603 RESID 116 (Q): H 8.292 8.292 8.008 0.284 RESID 117 (G): N 109.729 109.729 106.334 3.395 RESID 117 (G): CA 45.541 45.541 44.815 0.726 RESID 117 (G): H 7.832 7.832 7.829 0.003 RESID 118 (W): N 123.807 123.807 123.253 0.554 RESID 118 (W): HA 4.314 4.314 4.915 -0.601 RESID 118 (W): CA 62.294 62.294 53.693 8.601 RESID 118 (W): CB 30.167 30.167 27.911 2.256 RESID 118 (W): H 7.801 7.801 7.792 0.009 RESID 119 (G): N 124.815 124.815 111.158 13.657 RESID 119 (G): CA 45.319 45.319 45.166 0.153 RESID 119 (G): H 7.438 7.438 8.222 -0.784 RESID 120 (Y): N 119.720 119.720 117.192 2.528 RESID 120 (Y): HA 5.202 5.202 4.996 0.206 RESID 120 (Y): CA 57.319 57.319 57.144 0.175 RESID 120 (Y): CB 39.739 39.739 42.328 -2.589 RESID 120 (Y): H 8.281 8.281 7.678 0.603 RESID 121 (C): N 126.117 126.117 122.210 3.907 RESID 121 (C): HA 4.239 4.239 4.859 -0.620 RESID 121 (C): CA 59.697 59.697 57.589 2.108 RESID 121 (C): CB 28.010 28.010 28.623 -0.614 RESID 121 (C): H 9.818 9.818 9.179 0.639 RESID 122 (V): N 106.168 106.168 130.534 -24.366 RESID 122 (V): HA 4.563 4.563 4.245 0.318 RESID 122 (V): CA 62.650 62.650 62.630 0.020 RESID 122 (V): CB 31.479 31.479 29.664 1.815 RESID 122 (V): H 9.382 9.382 8.970 0.412 RESID 123 (F): N 118.398 118.398 122.426 -4.028 RESID 123 (F): HA 4.861 4.861 4.581 0.280 RESID 123 (F): CA 54.939 54.939 57.873 -2.934 RESID 123 (F): CB 41.640 41.640 39.503 2.137 RESID 123 (F): H 7.842 7.842 7.978 -0.136 RESID 124 (A): N 124.412 124.412 118.449 5.963 RESID 124 (A): HA 3.650 3.650 3.673 -0.023 RESID 124 (A): CA 50.759 50.759 50.541 0.218 RESID 124 (A): CB 22.635 22.635 20.661 1.974 RESID 124 (A): H 7.327 7.327 6.959 0.368 RESID 125 (E): N 115.272 115.272 117.677 -2.405 RESID 125 (E): HA 4.771 4.771 4.651 0.120 RESID 125 (E): CA 54.651 54.651 54.260 0.391 RESID 125 (E): CB 32.770 32.770 33.531 -0.761 RESID 125 (E): H 8.223 8.223 8.184 0.039 RESID 126 (V): N 123.948 123.948 121.445 2.503 RESID 126 (V): HA 3.909 3.909 3.909 -0.000 RESID 126 (V): CA 63.265 63.265 63.653 -0.388 RESID 126 (V): CB 31.810 31.810 32.454 -0.644 RESID 126 (V): H 8.786 8.786 8.316 0.470 RESID 127 (V): N 123.644 123.644 126.293 -2.649 RESID 127 (V): HA 4.350 4.350 4.210 0.140 RESID 127 (V): CA 61.494 61.494 62.990 -1.496 RESID 127 (V): CB 32.482 32.482 33.253 -0.771 RESID 127 (V): H 9.096 9.096 8.958 0.138 RESID 128 (D): N 121.165 121.165 119.043 2.122 RESID 128 (D): HA 4.922 4.922 4.838 0.084 RESID 128 (D): CA 54.401 54.401 53.468 0.933 RESID 128 (D): CB 43.049 43.049 43.928 -0.879 RESID 128 (D): H 7.719 7.719 7.673 0.046 RESID 129 (G): N 110.821 110.821 108.074 2.747 RESID 129 (G): CA 45.761 45.761 45.561 0.200 RESID 129 (G): H 8.276 8.276 8.926 -0.650 RESID 130 (M): N 122.991 122.991 120.044 2.947 RESID 130 (M): HA 4.468 4.468 4.168 0.300 RESID 130 (M): CA 55.953 55.953 57.916 -1.963 RESID 130 (M): CB 28.771 28.771 31.485 -2.714 RESID 130 (M): H 8.945 8.945 8.451 0.494 RESID 131 (D): N 117.183 117.183 118.759 -1.576 RESID 131 (D): HA 4.245 4.245 4.464 -0.219 RESID 131 (D): CA 56.639 56.639 57.401 -0.762 RESID 131 (D): CB 38.678 38.678 40.352 -1.674 RESID 131 (D): H 8.924 8.924 8.796 0.128 RESID 132 (V): N 124.340 124.340 120.465 3.875 RESID 132 (V): HA 3.439 3.439 3.738 -0.299 RESID 132 (V): CA 66.015 66.015 65.616 0.399 RESID 132 (V): CB 30.781 30.781 31.976 -1.195 RESID 132 (V): H 7.222 7.222 7.660 -0.438 RESID 133 (V): N 121.730 121.730 120.947 0.783 RESID 133 (V): HA 3.018 3.018 3.483 -0.465 RESID 133 (V): CA 67.076 67.076 66.453 0.623 RESID 133 (V): CB 30.820 30.820 30.788 0.032 RESID 133 (V): H 7.367 7.367 8.183 -0.816 RESID 134 (D): N 117.555 117.555 118.666 -1.111 RESID 134 (D): HA 4.250 4.250 4.351 -0.101 RESID 134 (D): CA 56.263 56.263 57.222 -0.959 RESID 134 (D): CB 39.812 39.812 41.012 -1.200 RESID 134 (D): H 8.411 8.411 8.340 0.071 RESID 135 (K): N 122.646 122.646 119.979 2.667 RESID 135 (K): HA 4.001 4.001 4.123 -0.122 RESID 135 (K): CA 58.908 58.908 58.198 0.710 RESID 135 (K): CB 32.010 32.010 31.965 0.045 RESID 135 (K): H 7.418 7.418 7.324 0.094 RESID 136 (I): N 121.613 121.613 117.200 4.413 RESID 136 (I): HA 3.062 3.062 3.508 -0.446 RESID 136 (I): CA 65.307 65.307 63.932 1.375 RESID 136 (I): CB 37.299 37.299 37.807 -0.508 RESID 136 (I): H 8.075 8.075 8.255 -0.180 RESID 137 (K): N 113.499 113.499 115.880 -2.381 RESID 137 (K): HA 3.744 3.744 4.261 -0.517 RESID 137 (K): CA 57.888 57.888 57.462 0.426 RESID 137 (K): CB 31.355 31.355 32.474 -1.119 RESID 137 (K): H 7.976 7.976 7.460 0.516 RESID 138 (G): N 104.829 104.829 108.291 -3.462 RESID 138 (G): CA 44.181 44.181 45.959 -1.778 RESID 138 (G): H 6.858 6.858 7.596 -0.738 RESID 139 (V): N 116.189 116.189 117.126 -0.937 RESID 139 (V): HA 4.083 4.083 3.844 0.239 RESID 139 (V): CA 61.744 61.744 62.765 -1.021 RESID 139 (V): CB 32.850 32.850 31.208 1.642 RESID 139 (V): H 7.220 7.220 7.217 0.003 RESID 140 (A): N 123.097 123.097 117.703 5.394 RESID 140 (A): HA 4.282 4.282 4.140 0.142 RESID 140 (A): CA 52.850 52.850 52.265 0.585 RESID 140 (A): CB 18.372 18.372 18.489 -0.117 RESID 140 (A): H 8.262 8.262 7.690 0.572 RESID 141 (T): N 113.326 113.326 112.598 0.728 RESID 141 (T): HA 4.925 4.925 5.220 -0.295 RESID 141 (T): CA 59.382 59.382 59.944 -0.562 RESID 141 (T): CB 73.286 73.286 70.793 2.493 RESID 141 (T): H 8.278 8.278 8.231 0.047 RESID 142 (G): N 107.299 107.299 110.140 -2.841 RESID 142 (G): CA 45.172 45.172 45.470 -0.298 RESID 142 (G): H 8.484 8.484 8.385 0.099 RESID 143 (R): N 120.230 120.230 122.676 -2.446 RESID 143 (R): HA 4.797 4.797 4.254 0.543 RESID 143 (R): CA 55.200 55.200 56.383 -1.183 RESID 143 (R): CB 31.351 31.351 30.847 0.504 RESID 143 (R): H 8.185 8.185 8.433 -0.248 RESID 144 (S): N 119.429 119.429 119.078 0.351 RESID 144 (S): HA 4.466 4.466 4.612 -0.146 RESID 144 (S): CA 56.856 56.856 57.102 -0.246 RESID 144 (S): CB 63.174 63.174 64.616 -1.442 RESID 144 (S): H 8.427 8.427 8.710 -0.283 RESID 145 (G): N 117.736 117.736 107.660 10.076 RESID 145 (G): CA 46.686 46.686 46.704 -0.018 RESID 145 (G): H 8.902 8.902 9.011 -0.109 RESID 146 (M): N 125.723 125.723 117.331 8.392 RESID 146 (M): HA 4.315 4.315 4.508 -0.193 RESID 146 (M): CA 55.431 55.431 56.082 -0.651 RESID 146 (M): H 8.827 8.827 7.444 1.383 RESID 147 (H): N 121.581 121.581 116.908 4.673 RESID 147 (H): HA 4.424 4.424 4.831 -0.407 RESID 147 (H): CA 56.075 56.075 55.388 0.687 RESID 147 (H): CB 31.593 31.593 33.033 -1.440 RESID 147 (H): H 8.010 8.010 8.205 -0.195 RESID 148 (Q): N 121.305 121.305 123.746 -2.441 RESID 148 (Q): HA 4.470 4.470 4.461 0.009 RESID 148 (Q): CA 54.464 54.464 55.797 -1.333 RESID 148 (Q): CB 31.691 31.691 30.064 1.627 RESID 148 (Q): H 8.681 8.681 8.589 0.092 RESID 149 (D): N 117.085 117.085 117.761 -0.676 RESID 149 (D): CB 39.479 39.479 40.471 -0.992 RESID 149 (D): H 8.635 8.635 8.665 -0.030 RESID 150 (V): N 120.313 120.313 112.030 8.283 RESID 150 (V): HA 4.379 4.379 4.824 -0.445 RESID 150 (V): CA 59.168 59.168 58.989 0.179 RESID 150 (V): CB 33.080 33.080 32.439 0.641 RESID 150 (V): H 8.470 8.470 7.590 0.880 RESID 151 (P): HA 4.414 4.414 4.581 -0.167 RESID 151 (P): CA 63.936 63.936 62.869 1.067 RESID 151 (P): CB 32.176 32.176 32.260 -0.084 RESID 152 (K): N 125.675 125.675 121.962 3.713 RESID 152 (K): HA 3.871 3.871 4.224 -0.353 RESID 152 (K): CA 58.601 58.601 57.388 1.213 RESID 152 (K): CB 31.785 31.785 32.990 -1.205 RESID 152 (K): H 8.169 8.169 8.361 -0.192 RESID 153 (E): N 119.081 119.081 120.740 -1.659 RESID 153 (E): HA 4.395 4.395 4.405 -0.010 RESID 153 (E): CA 54.216 54.216 55.907 -1.691 RESID 153 (E): CB 30.738 30.738 30.585 0.153 RESID 153 (E): H 7.960 7.960 8.124 -0.164 RESID 154 (D): N 121.884 121.884 121.102 0.782 RESID 154 (D): HA 4.232 4.232 4.639 -0.407 RESID 154 (D): CA 56.100 56.100 53.944 2.156 RESID 154 (D): CB 40.540 40.540 41.318 -0.778 RESID 154 (D): H 8.149 8.149 8.580 -0.431 RESID 155 (V): N 129.777 129.777 125.660 4.117 RESID 155 (V): HA 4.439 4.439 4.800 -0.361 RESID 155 (V): CA 62.311 62.311 61.895 0.416 RESID 155 (V): CB 31.469 31.469 32.781 -1.312 RESID 155 (V): H 10.043 10.043 8.884 1.159 RESID 156 (I): N 125.807 125.807 123.863 1.944 RESID 156 (I): HA 4.412 4.412 5.269 -0.857 RESID 156 (I): CA 60.685 60.685 58.705 1.980 RESID 156 (I): CB 42.914 42.914 42.629 0.285 RESID 156 (I): H 8.252 8.252 9.608 -1.356 RESID 157 (I): N 126.581 126.581 126.546 0.035 RESID 157 (I): HA 3.679 3.679 4.221 -0.542 RESID 157 (I): CA 62.505 62.505 61.969 0.536 RESID 157 (I): CB 36.372 36.372 36.643 -0.271 RESID 157 (I): H 9.168 9.168 9.139 0.029 RESID 158 (E): N 130.185 130.185 128.760 1.425 RESID 158 (E): HA 4.040 4.040 4.242 -0.202 RESID 158 (E): CA 58.906 58.906 58.822 0.084 RESID 158 (E): CB 29.998 29.998 30.655 -0.657 RESID 158 (E): H 8.910 8.910 8.850 0.060 RESID 159 (S): N 108.037 108.037 111.644 -3.607 RESID 159 (S): HA 4.399 4.399 4.808 -0.409 RESID 159 (S): CA 57.505 57.505 57.587 -0.082 RESID 159 (S): CB 64.403 64.403 64.847 -0.444 RESID 159 (S): H 7.772 7.772 8.070 -0.298 RESID 160 (V): N 119.790 119.790 122.013 -2.223 RESID 160 (V): HA 5.175 5.175 5.378 -0.203 RESID 160 (V): CA 60.565 60.565 60.888 -0.323 RESID 160 (V): CB 35.015 35.015 35.494 -0.479 RESID 160 (V): H 7.681 7.681 8.217 -0.536 RESID 161 (T): N 122.628 122.628 121.884 0.744 RESID 161 (T): HA 4.662 4.662 4.754 -0.092 RESID 161 (T): CA 61.452 61.452 61.045 0.407 RESID 161 (T): CB 70.781 70.781 71.795 -1.014 RESID 161 (T): H 8.817 8.817 9.299 -0.482 RESID 162 (V): N 129.304 129.304 127.297 2.007 RESID 162 (V): HA 4.487 4.487 4.369 0.118 RESID 162 (V): CA 61.757 61.757 62.336 -0.579 RESID 162 (V): CB 32.482 32.482 32.379 0.103 RESID 162 (V): H 9.075 9.075 8.601 0.474 RESID 163 (S): N 123.979 123.979 123.830 0.149 RESID 163 (S): HA 4.601 4.601 4.737 -0.136 RESID 163 (S): CA 57.521 57.521 56.760 0.762 RESID 163 (S): CB 64.409 64.409 64.668 -0.260 RESID 163 (S): H 8.727 8.727 8.794 -0.067 N HA C CA CB H RESID 3 (T): -2.160 0.219 ----- -0.530 0.485 -0.212 RESID 4 (F): -0.709 -0.203 ----- -0.972 -1.477 0.306 RESID 5 (H): 0.521 0.267 ----- -0.817 -3.437 -0.603 RESID 6 (T): -1.979 1.016 ----- 0.577 1.002 -0.215 RESID 7 (N): -4.527 0.022 ----- -0.493 -2.558 0.311 RESID 8 (H): 1.498 -0.269 ----- -0.126 1.373 1.033 RESID 9 (G): 1.968 ----- ----- -0.855 ----- -0.312 RESID 10 (D): 2.363 0.331 ----- -0.354 -0.343 0.371 RESID 11 (I): -2.320 -0.257 ----- 1.072 -0.326 -0.142 RESID 12 (V): 4.618 -0.231 ----- 1.661 -2.479 -0.090 RESID 13 (I): 1.396 -0.119 ----- 0.327 0.075 0.480 RESID 14 (K): -0.049 0.221 ----- 0.078 0.894 -0.135 RESID 15 (T): -4.006 -0.109 ----- -1.107 -0.163 -0.034 RESID 16 (F): -1.381 0.537 ----- -1.332 -0.522 -0.577 RESID 17 (D): -2.860 -0.807 ----- 0.380 -2.024 0.976 RESID 18 (D): -7.220 -0.145 ----- -1.298 -0.891 -0.079 RESID 19 (K): 1.111 0.030 ----- -0.720 0.211 -0.201 RESID 20 (A): 1.805 -0.400 ----- -0.711 -0.721 -0.670 RESID 21 (P): ----- 0.123 ----- 0.679 -0.325 ----- RESID 22 (E): 3.841 -0.153 ----- 0.457 -0.376 1.655 RESID 23 (T): 3.919 -0.485 ----- -0.870 -0.948 0.587 RESID 24 (V): 3.057 -0.211 ----- 0.960 -0.759 0.834 RESID 25 (K): 0.944 -0.084 ----- 0.904 -0.112 -0.791 RESID 26 (N): -1.244 -0.395 ----- 0.510 2.256 -0.442 RESID 27 (F): -1.922 0.127 ----- -0.599 0.786 -0.294 RESID 28 (L): 0.804 0.003 ----- -0.269 -0.120 0.671 RESID 29 (D): 2.396 -0.014 ----- 0.232 -1.383 -0.156 RESID 30 (Y): -0.609 -0.304 ----- -0.018 -0.572 -0.254 RESID 31 (C): -1.641 -0.143 ----- 0.497 0.069 0.161 RESID 32 (R): 0.846 -0.240 ----- 0.774 0.298 0.726 RESID 33 (E): -0.030 -0.144 ----- 0.001 -0.181 0.062 RESID 34 (G): 0.618 ----- ----- 0.132 ----- -0.048 RESID 35 (F): 0.706 -0.575 ----- 2.038 0.507 -0.379 RESID 36 (Y): -4.159 -0.053 ----- -0.466 -1.060 -1.033 RESID 37 (N): 2.108 -0.796 ----- 0.147 -2.446 -0.570 RESID 38 (N): 2.197 -0.365 ----- 0.213 0.799 0.563 RESID 39 (T): -3.269 -0.389 ----- 0.124 1.304 -0.088 RESID 40 (I): -6.295 0.527 ----- 0.315 -2.413 -0.541 RESID 41 (F): -0.276 0.223 ----- 0.978 -0.839 -0.435 RESID 42 (H): 2.201 -0.331 ----- 0.545 1.062 0.104 RESID 43 (R): 4.911 -0.158 ----- 0.181 -1.292 -0.315 RESID 44 (V): 5.618 -0.697 ----- 2.596 0.146 0.475 RESID 45 (I): 1.301 -0.254 ----- 0.834 -1.928 0.209 RESID 46 (N): 0.431 -0.357 ----- -0.161 -1.840 0.225 RESID 47 (G): 1.739 ----- ----- 0.250 ----- -1.366 RESID 48 (F): -2.186 0.303 ----- 1.229 -2.872 -0.092 RESID 49 (M): -0.005 0.533 ----- 1.762 1.950 1.432 RESID 50 (I): -2.184 -0.075 ----- 0.399 -0.375 -0.028 RESID 51 (Q): 2.548 0.271 ----- 0.283 -1.027 0.581 RESID 52 (G): 3.039 ----- ----- 1.126 ----- -0.308 RESID 53 (G): -0.018 ----- ----- -0.212 ----- 0.140 RESID 54 (G): 23.114 ----- ----- -0.027 ----- 0.756 RESID 55 (F): 4.629 -0.113 ----- 0.386 -0.721 1.961 RESID 56 (E): 0.199 -0.265 ----- 0.633 -0.607 0.346 RESID 57 (P): ----- -0.359 ----- 0.472 -0.799 ----- RESID 58 (G): 8.695 ----- ----- 0.260 ----- 1.370 RESID 59 (M): -2.155 0.120 ----- -0.710 -3.104 0.063 RESID 60 (K): 0.267 -0.080 ----- -0.393 -0.892 -0.695 RESID 61 (Q): 4.036 -0.970 ----- 0.693 -0.934 0.159 RESID 62 (K): -0.816 -0.197 ----- 0.933 0.186 -1.009 RESID 63 (A): 2.583 -0.215 ----- 1.100 1.197 -0.216 RESID 64 (T): -2.556 0.307 ----- -1.532 2.196 0.338 RESID 65 (K): -7.137 -0.121 ----- 0.211 -3.022 -0.369 RESID 66 (E): -0.769 0.026 ----- -0.421 0.118 -0.803 RESID 67 (P): ----- 0.346 ----- -1.177 0.459 ----- RESID 68 (I): -10.825 -0.090 ----- -0.653 0.764 -0.189 RESID 69 (K): -0.303 -0.748 ----- 0.717 -0.773 -0.384 RESID 70 (N): 6.713 -0.403 ----- -0.459 -1.376 1.938 RESID 71 (E): 1.850 -0.247 ----- -0.937 0.030 -0.596 RESID 72 (A): -2.575 0.108 ----- 0.312 -0.409 0.228 RESID 73 (N): -0.775 0.942 ----- -1.761 -2.142 -0.742 RESID 74 (N): 2.120 -0.184 ----- -0.928 -0.239 1.092 RESID 75 (G): 1.622 ----- ----- 0.505 ----- 0.138 RESID 76 (L): 1.070 -0.027 ----- -0.318 -1.581 0.278 RESID 77 (K): 2.259 -0.291 ----- -0.274 -0.723 -0.114 RESID 78 (N): 3.362 -0.465 ----- 1.528 -3.763 0.390 RESID 79 (T): 1.479 -0.645 ----- 0.784 -1.563 -0.287 RESID 80 (R): 1.250 -0.908 ----- 2.502 -0.082 -0.087 RESID 81 (G): 0.851 ----- ----- -0.248 ----- -0.233 RESID 82 (T): -1.473 0.024 ----- 1.562 0.736 0.582 RESID 83 (L): -1.607 -0.124 ----- 0.384 -2.682 -0.356 RESID 84 (A): -1.894 0.266 ----- -0.556 1.458 0.054 RESID 85 (M): -3.480 0.544 ----- -0.249 -2.281 -0.675 RESID 86 (A): 0.301 -0.160 ----- -0.234 -0.996 -0.376 RESID 87 (R): -6.811 -0.158 ----- 0.631 -2.739 -0.534 RESID 88 (T): -3.179 0.278 ----- -4.364 -1.285 -0.618 RESID 89 (Q): -0.538 -0.576 ----- 1.867 -1.960 -0.217 RESID 90 (A): -0.870 -0.274 ----- -0.848 -0.798 -0.173 RESID 91 (P): ----- -0.461 ----- 1.212 -1.438 ----- RESID 92 (H): 4.353 -0.124 ----- -0.868 -0.675 0.018 RESID 93 (S): -6.432 -0.232 ----- -0.187 2.045 -1.309 RESID 94 (A): 4.258 -0.759 ----- 2.726 1.097 1.122 RESID 95 (T): -6.108 0.307 ----- -3.577 0.507 0.895 RESID 96 (A): -2.099 -0.357 ----- 0.072 4.207 -0.265 RESID 97 (Q): -1.730 -0.491 ----- 3.171 -2.279 -0.141 RESID 98 (F): -0.654 0.215 ----- -1.274 0.215 -0.859 RESID 99 (F): 1.427 0.481 ----- -0.386 1.808 0.749 RESID 100 (I): -2.737 -0.029 ----- -0.716 -0.388 0.049 RESID 101 (N): -1.626 -0.282 ----- 2.358 1.838 -0.356 RESID 102 (V): -5.827 0.462 ----- -1.074 -2.248 -0.316 RESID 103 (V): 4.603 -0.073 ----- 0.873 1.123 0.636 RESID 104 (D): -3.585 -0.392 ----- 0.486 -1.951 -0.334 RESID 105 (N): 5.451 0.301 ----- -0.782 0.030 0.315 RESID 106 (D): 0.481 -0.356 ----- 0.490 -0.708 -0.651 RESID 107 (F): -0.995 0.127 ----- -1.610 -0.778 -0.248 RESID 108 (L): 4.042 -0.011 ----- -0.919 0.697 -0.117 RESID 109 (N): -1.675 0.318 ----- -0.274 -0.851 -0.268 RESID 110 (F): 2.663 -0.262 ----- -0.829 -0.246 0.783 RESID 111 (S): 2.111 -0.099 ----- 0.014 0.419 1.840 RESID 112 (G): 2.056 ----- ----- 1.126 ----- -0.142 RESID 113 (E): 3.030 -0.853 ----- -2.096 -2.777 0.043 RESID 114 (S): 6.265 -0.129 ----- 0.717 ----- 0.168 RESID 115 (L): -5.448 -0.224 ----- 2.189 -0.256 -0.261 RESID 116 (Q): -0.905 0.006 ----- 0.458 -0.603 0.284 RESID 117 (G): 3.395 ----- ----- 0.726 ----- 0.003 RESID 118 (W): 0.554 -0.601 ----- 8.601 2.256 0.009 RESID 119 (G): 13.657 ----- ----- 0.153 ----- -0.784 RESID 120 (Y): 2.528 0.206 ----- 0.175 -2.589 0.603 RESID 121 (C): 3.907 -0.620 ----- 2.108 -0.614 0.639 RESID 122 (V): -24.366 0.318 ----- 0.020 1.815 0.412 RESID 123 (F): -4.028 0.280 ----- -2.934 2.137 -0.136 RESID 124 (A): 5.963 -0.023 ----- 0.218 1.974 0.368 RESID 125 (E): -2.405 0.120 ----- 0.391 -0.761 0.039 RESID 126 (V): 2.503 -0.000 ----- -0.388 -0.644 0.470 RESID 127 (V): -2.649 0.140 ----- -1.496 -0.771 0.138 RESID 128 (D): 2.122 0.084 ----- 0.933 -0.879 0.046 RESID 129 (G): 2.747 ----- ----- 0.200 ----- -0.650 RESID 130 (M): 2.947 0.300 ----- -1.963 -2.714 0.494 RESID 131 (D): -1.576 -0.219 ----- -0.762 -1.674 0.128 RESID 132 (V): 3.875 -0.299 ----- 0.399 -1.195 -0.438 RESID 133 (V): 0.783 -0.465 ----- 0.623 0.032 -0.816 RESID 134 (D): -1.111 -0.101 ----- -0.959 -1.200 0.071 RESID 135 (K): 2.667 -0.122 ----- 0.710 0.045 0.094 RESID 136 (I): 4.413 -0.446 ----- 1.375 -0.508 -0.180 RESID 137 (K): -2.381 -0.517 ----- 0.426 -1.119 0.516 RESID 138 (G): -3.462 ----- ----- -1.778 ----- -0.738 RESID 139 (V): -0.937 0.239 ----- -1.021 1.642 0.003 RESID 140 (A): 5.394 0.142 ----- 0.585 -0.117 0.572 RESID 141 (T): 0.728 -0.295 ----- -0.562 2.493 0.047 RESID 142 (G): -2.841 ----- ----- -0.298 ----- 0.099 RESID 143 (R): -2.446 0.543 ----- -1.183 0.504 -0.248 RESID 144 (S): 0.351 -0.146 ----- -0.246 -1.442 -0.283 RESID 145 (G): 10.076 ----- ----- -0.018 ----- -0.109 RESID 146 (M): 8.392 -0.193 ----- -0.651 ----- 1.383 RESID 147 (H): 4.673 -0.407 ----- 0.687 -1.440 -0.195 RESID 148 (Q): -2.441 0.009 ----- -1.333 1.627 0.092 RESID 149 (D): -0.676 ----- ----- ----- -0.992 -0.030 RESID 150 (V): 8.283 -0.445 ----- 0.179 0.641 0.880 RESID 151 (P): ----- -0.167 ----- 1.067 -0.084 ----- RESID 152 (K): 3.713 -0.353 ----- 1.213 -1.205 -0.192 RESID 153 (E): -1.659 -0.010 ----- -1.691 0.153 -0.164 RESID 154 (D): 0.782 -0.407 ----- 2.156 -0.778 -0.431 RESID 155 (V): 4.117 -0.361 ----- 0.416 -1.312 1.159 RESID 156 (I): 1.944 -0.857 ----- 1.980 0.285 -1.356 RESID 157 (I): 0.035 -0.542 ----- 0.536 -0.271 0.029 RESID 158 (E): 1.425 -0.202 ----- 0.084 -0.657 0.060 RESID 159 (S): -3.607 -0.409 ----- -0.082 -0.444 -0.298 RESID 160 (V): -2.223 -0.203 ----- -0.323 -0.479 -0.536 RESID 161 (T): 0.744 -0.092 ----- 0.407 -1.014 -0.482 RESID 162 (V): 2.007 0.118 ----- -0.579 0.103 0.474 RESID 163 (S): 0.149 -0.136 ----- 0.762 -0.260 -0.067 DATA CS_STAT_INFO N RMS: 4.427 ppm Count: 157 Average Difference: -0.484 +/- 4.415 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 161 Average Difference: 0.103 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 161 Average Difference: -0.125 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 144 Average Difference: 0.424 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 157 Average Difference: -0.031 +/- 0.602 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.774 3.002 RESID 2 (V): HA 4.775 4.775 4.717 0.058 RESID 2 (V): CA 61.024 61.024 60.780 0.244 RESID 2 (V): CB 35.131 35.131 34.907 0.224 RESID 2 (V): H 8.961 8.961 8.860 0.101 RESID 3 (T): N 121.749 121.749 123.382 -1.633 RESID 3 (T): HA 5.053 5.053 4.897 0.156 RESID 3 (T): CA 61.176 61.176 61.596 -0.420 RESID 3 (T): CB 70.356 70.356 69.572 0.784 RESID 3 (T): H 8.912 8.912 9.081 -0.169 RESID 4 (F): N 125.726 125.726 126.360 -0.634 RESID 4 (F): HA 4.795 4.795 4.956 -0.161 RESID 4 (F): CA 54.011 54.011 55.180 -1.169 RESID 4 (F): CB 38.721 38.721 40.094 -1.373 RESID 4 (F): H 9.442 9.442 9.161 0.281 RESID 5 (H): N 125.337 125.337 123.943 1.394 RESID 5 (H): HA 5.349 5.349 5.068 0.281 RESID 5 (H): CA 54.308 54.308 55.114 -0.806 RESID 5 (H): CB 26.517 26.517 30.052 -3.535 RESID 5 (H): H 8.897 8.897 9.470 -0.573 RESID 6 (T): N 115.752 115.752 116.871 -1.119 RESID 6 (T): HA 6.126 6.126 5.110 1.016 RESID 6 (T): CA 60.220 60.220 59.179 1.041 RESID 6 (T): CB 72.515 72.515 71.521 0.994 RESID 6 (T): H 7.881 7.881 8.189 -0.308 RESID 7 (N): N 119.451 119.451 124.237 -4.786 RESID 7 (N): HA 4.575 4.575 4.554 0.021 RESID 7 (N): CA 54.493 54.493 54.983 -0.490 RESID 7 (N): CB 35.334 35.334 38.043 -2.709 RESID 7 (N): H 9.334 9.334 9.038 0.296 RESID 8 (H): N 118.490 118.490 116.821 1.669 RESID 8 (H): HA 4.491 4.491 4.780 -0.289 RESID 8 (H): CA 56.790 56.790 56.919 -0.128 RESID 8 (H): CB 32.634 32.634 31.402 1.232 RESID 8 (H): H 8.663 8.663 7.611 1.052 RESID 9 (G): N 108.550 108.550 106.519 2.031 RESID 9 (G): CA 43.600 43.600 44.505 -0.905 RESID 9 (G): H 7.320 7.320 7.620 -0.300 RESID 10 (D): N 123.900 123.900 121.527 2.373 RESID 10 (D): HA 5.620 5.620 5.297 0.323 RESID 10 (D): CA 54.310 54.310 54.665 -0.355 RESID 10 (D): CB 41.500 41.500 41.905 -0.405 RESID 10 (D): H 8.857 8.857 8.493 0.364 RESID 11 (I): N 121.150 121.150 123.313 -2.163 RESID 11 (I): HA 4.336 4.336 4.547 -0.211 RESID 11 (I): CA 61.276 61.276 60.240 1.036 RESID 11 (I): CB 41.659 41.659 42.187 -0.528 RESID 11 (I): H 8.638 8.638 8.797 -0.159 RESID 12 (V): N 129.487 129.487 125.363 4.124 RESID 12 (V): HA 4.531 4.531 4.688 -0.157 RESID 12 (V): CA 62.310 62.310 60.989 1.321 RESID 12 (V): CB 32.242 32.242 34.574 -2.332 RESID 12 (V): H 8.771 8.771 8.903 -0.132 RESID 13 (I): N 127.702 127.702 126.592 1.110 RESID 13 (I): HA 4.670 4.670 4.752 -0.082 RESID 13 (I): CA 59.738 59.738 59.422 0.316 RESID 13 (I): CB 41.559 41.559 41.651 -0.092 RESID 13 (I): H 9.527 9.527 9.062 0.465 RESID 14 (K): N 126.574 126.574 126.134 0.440 RESID 14 (K): HA 4.777 4.777 4.621 0.156 RESID 14 (K): CA 53.843 53.843 54.489 -0.646 RESID 14 (K): CB 35.500 35.500 35.175 0.325 RESID 14 (K): H 8.684 8.684 8.752 -0.068 RESID 15 (T): N 113.811 113.811 117.724 -3.913 RESID 15 (T): HA 4.130 4.130 4.221 -0.091 RESID 15 (T): CA 59.806 59.806 60.710 -0.904 RESID 15 (T): CB 69.319 69.319 69.667 -0.348 RESID 15 (T): H 8.343 8.343 8.402 -0.059 RESID 16 (F): N 122.611 122.611 124.204 -1.593 RESID 16 (F): HA 5.275 5.275 4.735 0.540 RESID 16 (F): CA 53.290 53.290 54.690 -1.400 RESID 16 (F): CB 36.370 36.370 36.865 -0.495 RESID 16 (F): H 8.315 8.315 8.863 -0.548 RESID 17 (D): N 120.182 120.182 123.044 -2.862 RESID 17 (D): HA 3.762 3.762 4.568 -0.806 RESID 17 (D): CA 57.958 57.958 57.507 0.452 RESID 17 (D): CB 38.949 38.949 40.970 -2.021 RESID 17 (D): H 9.106 9.106 8.175 0.931 RESID 18 (D): N 111.686 111.686 118.591 -6.905 RESID 18 (D): HA 4.375 4.375 4.525 -0.150 RESID 18 (D): CA 55.023 55.023 56.266 -1.243 RESID 18 (D): CB 39.763 39.763 40.670 -0.907 RESID 18 (D): H 8.584 8.584 8.647 -0.063 RESID 19 (K): N 118.003 118.003 117.020 0.983 RESID 19 (K): HA 4.436 4.436 4.379 0.057 RESID 19 (K): CA 55.387 55.387 56.091 -0.704 RESID 19 (K): CB 33.867 33.867 33.857 0.010 RESID 19 (K): H 7.333 7.333 7.458 -0.125 RESID 20 (A): N 123.657 123.657 121.673 1.984 RESID 20 (A): HA 4.618 4.618 5.161 -0.543 RESID 20 (A): CA 50.117 50.117 50.772 -0.654 RESID 20 (A): CB 18.235 18.235 18.962 -0.727 RESID 20 (A): H 7.560 7.560 8.236 -0.676 RESID 21 (P): HA 4.424 4.424 4.284 0.140 RESID 21 (P): CA 66.277 66.277 65.629 0.648 RESID 21 (P): CB 31.508 31.508 31.795 -0.287 RESID 22 (E): N 122.557 122.557 118.766 3.791 RESID 22 (E): HA 4.012 4.012 4.141 -0.129 RESID 22 (E): CA 59.624 59.624 59.127 0.497 RESID 22 (E): CB 28.480 28.480 29.025 -0.545 RESID 22 (E): H 9.855 9.855 8.131 1.724 RESID 23 (T): N 122.201 122.201 118.345 3.856 RESID 23 (T): HA 3.584 3.584 4.012 -0.428 RESID 23 (T): CA 66.554 66.554 67.142 -0.588 RESID 23 (T): CB 67.614 67.614 68.957 -1.343 RESID 23 (T): H 9.390 9.390 8.721 0.669 RESID 24 (V): N 125.111 125.111 121.340 3.771 RESID 24 (V): HA 3.485 3.485 3.773 -0.288 RESID 24 (V): CA 68.307 68.307 66.947 1.360 RESID 24 (V): CB 30.889 30.889 31.294 -0.405 RESID 24 (V): H 9.359 9.359 8.533 0.826 RESID 25 (K): N 121.050 121.050 120.504 0.546 RESID 25 (K): HA 3.868 3.868 3.937 -0.069 RESID 25 (K): CA 60.239 60.239 59.717 0.522 RESID 25 (K): CB 31.697 31.697 31.984 -0.287 RESID 25 (K): H 7.686 7.686 8.550 -0.864 RESID 26 (N): N 116.337 116.337 117.601 -1.264 RESID 26 (N): HA 4.056 4.056 4.408 -0.352 RESID 26 (N): CA 56.559 56.559 55.911 0.648 RESID 26 (N): CB 40.692 40.692 38.451 2.241 RESID 26 (N): H 7.535 7.535 7.822 -0.287 RESID 27 (F): N 119.858 119.858 122.042 -2.184 RESID 27 (F): HA 4.539 4.539 4.474 0.065 RESID 27 (F): CA 60.933 60.933 61.510 -0.577 RESID 27 (F): CB 39.831 39.831 39.118 0.713 RESID 27 (F): H 7.867 7.867 8.436 -0.569 RESID 28 (L): N 120.761 120.761 119.456 1.305 RESID 28 (L): HA 3.743 3.743 3.797 -0.054 RESID 28 (L): CA 57.868 57.868 57.886 -0.018 RESID 28 (L): CB 41.254 41.254 41.373 -0.119 RESID 28 (L): H 9.377 9.377 8.723 0.654 RESID 29 (D): N 121.607 121.607 120.086 1.521 RESID 29 (D): HA 4.295 4.295 4.254 0.041 RESID 29 (D): CA 57.829 57.829 58.729 -0.900 RESID 29 (D): CB 39.026 39.026 40.684 -1.658 RESID 29 (D): H 8.374 8.374 8.614 -0.240 RESID 30 (Y): N 118.959 118.959 119.200 -0.241 RESID 30 (Y): HA 4.005 4.005 4.172 -0.167 RESID 30 (Y): CA 61.747 61.747 61.369 0.378 RESID 30 (Y): CB 37.739 37.739 37.877 -0.138 RESID 30 (Y): H 7.287 7.287 7.654 -0.367 RESID 31 (C): N 116.202 116.202 118.548 -2.346 RESID 31 (C): HA 4.034 4.034 4.296 -0.262 RESID 31 (C): CA 64.403 64.403 63.562 0.841 RESID 31 (C): CB 27.221 27.221 27.426 -0.205 RESID 31 (C): H 8.336 8.336 8.307 0.029 RESID 32 (R): N 121.949 121.949 119.546 2.403 RESID 32 (R): HA 3.862 3.862 4.154 -0.292 RESID 32 (R): CA 59.719 59.719 58.357 1.362 RESID 32 (R): CB 30.374 30.374 30.027 0.346 RESID 32 (R): H 9.077 9.077 8.251 0.826 RESID 33 (E): N 116.667 116.667 116.605 0.062 RESID 33 (E): HA 4.187 4.187 4.347 -0.160 RESID 33 (E): CA 56.448 56.448 56.509 -0.061 RESID 33 (E): CB 29.258 29.258 29.930 -0.673 RESID 33 (E): H 7.920 7.920 7.885 0.035 RESID 34 (G): N 107.273 107.273 106.676 0.597 RESID 34 (G): CA 45.398 45.398 45.167 0.231 RESID 34 (G): H 7.533 7.533 7.970 -0.437 RESID 35 (F): N 122.134 122.134 122.265 -0.131 RESID 35 (F): HA 3.665 3.665 4.124 -0.459 RESID 35 (F): CA 61.605 61.605 61.796 -0.191 RESID 35 (F): CB 40.070 40.070 39.259 0.811 RESID 35 (F): H 8.129 8.129 8.469 -0.340 RESID 36 (Y): N 111.250 111.250 115.076 -3.826 RESID 36 (Y): HA 4.324 4.324 4.290 0.034 RESID 36 (Y): CA 57.678 57.678 60.097 -2.419 RESID 36 (Y): CB 37.460 37.460 37.792 -0.332 RESID 36 (Y): H 7.355 7.355 8.389 -1.034 RESID 37 (N): N 121.890 121.890 116.864 5.026 RESID 37 (N): HA 3.825 3.825 4.683 -0.858 RESID 37 (N): CA 54.179 54.179 54.990 -0.811 RESID 37 (N): CB 35.855 35.855 38.275 -2.420 RESID 37 (N): H 7.106 7.106 7.720 -0.614 RESID 38 (N): N 121.572 121.572 115.753 5.819 RESID 38 (N): HA 4.048 4.048 5.109 -1.061 RESID 38 (N): CA 54.720 54.720 52.225 2.495 RESID 38 (N): CB 38.538 38.538 40.461 -1.923 RESID 38 (N): H 9.235 9.235 7.732 1.503 RESID 39 (T): N 104.540 104.540 112.270 -7.730 RESID 39 (T): HA 5.006 5.006 5.066 -0.060 RESID 39 (T): CA 59.979 59.979 61.269 -1.290 RESID 39 (T): CB 72.789 72.789 70.460 2.329 RESID 39 (T): H 7.328 7.328 7.901 -0.573 RESID 40 (I): N 108.904 108.904 115.045 -6.141 RESID 40 (I): HA 5.669 5.669 5.132 0.537 RESID 40 (I): CA 58.800 58.800 58.413 0.388 RESID 40 (I): CB 39.724 39.724 41.895 -2.171 RESID 40 (I): H 7.943 7.943 8.156 -0.213 RESID 41 (F): N 122.068 122.068 121.530 0.538 RESID 41 (F): HA 4.960 4.960 4.857 0.103 RESID 41 (F): CA 58.817 58.817 57.685 1.132 RESID 41 (F): CB 37.410 37.410 38.554 -1.144 RESID 41 (F): H 8.289 8.289 8.612 -0.323 RESID 42 (H): N 121.477 121.477 119.171 2.306 RESID 42 (H): HA 4.276 4.276 4.555 -0.279 RESID 42 (H): CA 56.598 56.598 56.101 0.497 RESID 42 (H): CB 31.663 31.663 30.044 1.619 RESID 42 (H): H 7.862 7.862 8.020 -0.158 RESID 43 (R): N 123.403 123.403 118.200 5.203 RESID 43 (R): HA 4.616 4.616 5.002 -0.386 RESID 43 (R): CA 55.318 55.318 53.741 1.577 RESID 43 (R): CB 32.275 32.275 33.093 -0.818 RESID 43 (R): H 6.933 6.933 7.392 -0.459 RESID 44 (V): N 129.359 129.359 123.699 5.660 RESID 44 (V): HA 4.140 4.140 4.465 -0.325 RESID 44 (V): CA 62.374 62.374 61.188 1.186 RESID 44 (V): CB 35.191 35.191 35.464 -0.273 RESID 44 (V): H 9.023 9.023 8.199 0.824 RESID 45 (I): N 126.532 126.532 127.316 -0.784 RESID 45 (I): HA 4.236 4.236 4.437 -0.201 RESID 45 (I): CA 60.464 60.464 59.713 0.751 RESID 45 (I): CB 39.950 39.950 42.127 -2.177 RESID 45 (I): H 8.243 8.243 8.217 0.026 RESID 46 (N): N 128.015 128.015 127.561 0.454 RESID 46 (N): HA 4.161 4.161 4.637 -0.476 RESID 46 (N): CA 54.341 54.341 54.531 -0.190 RESID 46 (N): CB 36.674 36.674 38.480 -1.806 RESID 46 (N): H 9.127 9.127 8.787 0.340 RESID 47 (G): N 110.314 110.314 108.599 1.715 RESID 47 (G): CA 45.630 45.630 45.504 0.126 RESID 47 (G): H 7.542 7.542 8.909 -1.367 RESID 48 (F): N 116.701 116.701 118.825 -2.124 RESID 48 (F): HA 5.142 5.142 4.791 0.351 RESID 48 (F): CA 57.500 57.500 56.286 1.214 RESID 48 (F): CB 38.328 38.328 41.143 -2.815 RESID 48 (F): H 7.800 7.800 7.715 0.085 RESID 49 (M): N 117.710 117.710 118.598 -0.888 RESID 49 (M): HA 5.027 5.027 4.506 0.521 RESID 49 (M): CA 55.009 55.009 53.779 1.230 RESID 49 (M): CB 35.120 35.120 33.163 1.957 RESID 49 (M): H 8.363 8.363 6.918 1.445 RESID 50 (I): N 110.774 110.774 112.915 -2.141 RESID 50 (I): HA 4.867 4.867 4.917 -0.050 RESID 50 (I): CA 59.735 59.735 59.290 0.445 RESID 50 (I): CB 40.261 40.261 40.951 -0.690 RESID 50 (I): H 7.749 7.749 7.675 0.074 RESID 51 (Q): N 127.997 127.997 124.757 3.240 RESID 51 (Q): HA 5.201 5.201 5.065 0.136 RESID 51 (Q): CA 54.052 54.052 53.865 0.187 RESID 51 (Q): CB 31.684 31.684 33.105 -1.421 RESID 51 (Q): H 9.198 9.198 8.178 1.020 RESID 52 (G): N 111.413 111.413 108.209 3.204 RESID 52 (G): CA 45.293 45.293 44.140 1.153 RESID 52 (G): H 8.037 8.037 8.593 -0.556 RESID 53 (G): N 106.177 106.177 107.450 -1.273 RESID 53 (G): CA 46.077 46.077 45.742 0.335 RESID 53 (G): H 8.334 8.334 8.113 0.221 RESID 54 (G): N 129.939 129.939 105.557 24.382 RESID 54 (G): CA 44.412 44.412 44.463 -0.051 RESID 54 (G): H 9.068 9.068 7.429 1.639 RESID 55 (F): N 121.195 121.195 115.818 5.377 RESID 55 (F): HA 4.887 4.887 5.153 -0.266 RESID 55 (F): CA 56.698 56.698 56.173 0.525 RESID 55 (F): CB 41.846 41.846 42.590 -0.744 RESID 55 (F): H 9.329 9.329 7.219 2.110 RESID 56 (E): N 120.126 120.126 119.746 0.380 RESID 56 (E): HA 4.848 4.848 4.988 -0.140 RESID 56 (E): CA 54.199 54.199 53.577 0.622 RESID 56 (E): CB 29.452 29.452 29.615 -0.163 RESID 56 (E): H 8.531 8.531 8.434 0.097 RESID 57 (P): HA 3.990 3.990 4.361 -0.371 RESID 57 (P): CA 64.863 64.863 64.458 0.405 RESID 57 (P): CB 30.868 30.868 31.834 -0.966 RESID 58 (G): N 113.477 113.477 105.910 7.567 RESID 58 (G): CA 44.366 44.366 44.367 -0.001 RESID 58 (G): H 9.454 9.454 7.750 1.704 RESID 59 (M): N 114.007 114.007 117.380 -3.373 RESID 59 (M): HA 3.946 3.946 3.822 0.124 RESID 59 (M): CA 54.650 54.650 55.412 -0.762 RESID 59 (M): CB 25.875 25.875 28.859 -2.984 RESID 59 (M): H 8.027 8.027 7.841 0.186 RESID 60 (K): N 120.420 120.420 119.741 0.679 RESID 60 (K): HA 4.466 4.466 4.616 -0.150 RESID 60 (K): CA 54.958 54.958 55.281 -0.323 RESID 60 (K): CB 32.310 32.310 33.188 -0.878 RESID 60 (K): H 6.996 6.996 7.587 -0.591 RESID 61 (Q): N 130.250 130.250 125.582 4.668 RESID 61 (Q): HA 3.386 3.386 4.174 -0.788 RESID 61 (Q): CA 56.779 56.779 56.598 0.181 RESID 61 (Q): CB 28.441 28.441 29.480 -1.038 RESID 61 (Q): H 8.965 8.965 8.761 0.204 RESID 62 (K): N 126.196 126.196 125.866 0.330 RESID 62 (K): HA 4.130 4.130 4.241 -0.111 RESID 62 (K): CA 56.690 56.690 55.798 0.892 RESID 62 (K): CB 32.772 32.772 33.112 -0.340 RESID 62 (K): H 7.323 7.323 7.665 -0.342 RESID 63 (A): N 127.588 127.588 124.116 3.472 RESID 63 (A): HA 4.284 4.284 4.535 -0.251 RESID 63 (A): CA 52.645 52.645 51.651 0.994 RESID 63 (A): CB 18.373 18.373 17.478 0.895 RESID 63 (A): H 8.458 8.458 8.777 -0.319 RESID 64 (T): N 111.370 111.370 114.058 -2.688 RESID 64 (T): HA 4.550 4.550 4.294 0.256 RESID 64 (T): CA 60.554 60.554 62.485 -1.931 RESID 64 (T): CB 71.700 71.700 68.781 2.919 RESID 64 (T): H 8.122 8.122 7.821 0.301 RESID 65 (K): N 118.451 118.451 126.787 -8.336 RESID 65 (K): HA 4.419 4.419 4.479 -0.060 RESID 65 (K): CA 55.346 55.346 54.811 0.535 RESID 65 (K): CB 32.482 32.482 35.456 -2.974 RESID 65 (K): H 7.879 7.879 8.479 -0.600 RESID 66 (E): N 118.805 118.805 118.833 -0.028 RESID 66 (E): HA 4.157 4.157 4.102 0.055 RESID 66 (E): CA 55.882 55.882 56.282 -0.400 RESID 66 (E): CB 28.350 28.350 28.239 0.111 RESID 66 (E): H 7.872 7.872 8.560 -0.688 RESID 67 (P): HA 4.854 4.854 4.457 0.397 RESID 67 (P): CA 62.155 62.155 63.423 -1.268 RESID 67 (P): CB 32.690 32.690 32.292 0.397 RESID 68 (I): N 112.686 112.686 124.128 -11.442 RESID 68 (I): HA 4.437 4.437 4.487 -0.050 RESID 68 (I): CA 58.971 58.971 59.969 -0.998 RESID 68 (I): CB 41.525 41.525 40.447 1.078 RESID 68 (I): H 8.235 8.235 8.509 -0.274 RESID 69 (K): N 121.199 121.199 122.181 -0.982 RESID 69 (K): HA 3.941 3.941 4.626 -0.685 RESID 69 (K): CA 55.060 55.060 54.934 0.127 RESID 69 (K): CB 32.140 32.140 33.212 -1.073 RESID 69 (K): H 7.849 7.849 8.187 -0.338 RESID 70 (N): N 126.585 126.585 119.662 6.923 RESID 70 (N): HA 4.222 4.222 4.700 -0.478 RESID 70 (N): CA 53.328 53.328 53.889 -0.561 RESID 70 (N): CB 37.137 37.137 38.669 -1.532 RESID 70 (N): H 10.816 10.816 9.024 1.792 RESID 71 (E): N 126.223 126.223 123.435 2.788 RESID 71 (E): HA 4.653 4.653 4.815 -0.162 RESID 71 (E): CA 55.597 55.597 56.730 -1.133 RESID 71 (E): CB 29.780 29.780 29.717 0.063 RESID 71 (E): H 8.202 8.202 8.719 -0.517 RESID 72 (A): N 120.736 120.736 123.071 -2.335 RESID 72 (A): HA 4.232 4.232 4.135 0.097 RESID 72 (A): CA 55.120 55.120 54.808 0.312 RESID 72 (A): CB 18.506 18.506 19.049 -0.543 RESID 72 (A): H 9.149 9.149 8.666 0.483 RESID 73 (N): N 114.744 114.744 115.114 -0.370 RESID 73 (N): HA 3.181 3.181 2.302 0.879 RESID 73 (N): CA 52.331 52.331 53.975 -1.644 RESID 73 (N): CB 34.676 34.676 36.705 -2.029 RESID 73 (N): H 7.892 7.892 8.473 -0.581 RESID 74 (N): N 119.796 119.796 117.701 2.095 RESID 74 (N): HA 4.379 4.379 4.551 -0.172 RESID 74 (N): CA 52.767 52.767 53.756 -0.989 RESID 74 (N): CB 38.415 38.415 38.744 -0.329 RESID 74 (N): H 8.408 8.408 7.295 1.113 RESID 75 (G): N 108.891 108.891 107.685 1.206 RESID 75 (G): CA 45.627 45.627 45.273 0.354 RESID 75 (G): H 7.971 7.971 7.693 0.278 RESID 76 (L): N 120.602 120.602 118.972 1.630 RESID 76 (L): HA 4.311 4.311 4.357 -0.046 RESID 76 (L): CA 54.599 54.599 54.814 -0.215 RESID 76 (L): CB 41.088 41.088 42.826 -1.738 RESID 76 (L): H 7.734 7.734 7.280 0.454 RESID 77 (K): N 121.982 121.982 118.837 3.145 RESID 77 (K): HA 4.450 4.450 4.751 -0.301 RESID 77 (K): CA 55.001 55.001 54.910 0.091 RESID 77 (K): CB 34.700 34.700 35.730 -1.030 RESID 77 (K): H 8.161 8.161 8.261 -0.100 RESID 78 (N): N 124.764 124.764 122.833 1.931 RESID 78 (N): HA 4.667 4.667 5.072 -0.405 RESID 78 (N): CA 54.314 54.314 53.005 1.309 RESID 78 (N): CB 37.130 37.130 39.378 -2.248 RESID 78 (N): H 9.564 9.564 9.322 0.242 RESID 79 (T): N 114.955 114.955 114.238 0.717 RESID 79 (T): HA 4.263 4.263 4.924 -0.661 RESID 79 (T): CA 60.774 60.774 60.075 0.699 RESID 79 (T): CB 70.347 70.347 71.871 -1.524 RESID 79 (T): H 8.190 8.190 8.083 0.107 RESID 80 (R): N 124.080 124.080 121.904 2.176 RESID 80 (R): HA 3.203 3.203 4.087 -0.884 RESID 80 (R): CA 58.487 58.487 56.985 1.502 RESID 80 (R): CB 28.909 28.909 29.358 -0.449 RESID 80 (R): H 9.203 9.203 9.279 -0.076 RESID 81 (G): N 115.741 115.741 115.300 0.441 RESID 81 (G): CA 45.071 45.071 44.971 0.100 RESID 81 (G): H 8.976 8.976 9.155 -0.179 RESID 82 (T): N 110.362 110.362 110.704 -0.342 RESID 82 (T): HA 4.623 4.623 4.644 -0.021 RESID 82 (T): CA 61.694 61.694 59.723 1.971 RESID 82 (T): CB 72.230 72.230 71.857 0.373 RESID 82 (T): H 8.070 8.070 7.372 0.698 RESID 83 (L): N 121.341 121.341 121.851 -0.510 RESID 83 (L): HA 5.219 5.219 5.397 -0.178 RESID 83 (L): CA 54.350 54.350 53.804 0.546 RESID 83 (L): CB 43.519 43.519 46.213 -2.694 RESID 83 (L): H 7.918 7.918 8.217 -0.299 RESID 84 (A): N 121.663 121.663 123.300 -1.637 RESID 84 (A): HA 5.517 5.517 5.335 0.182 RESID 84 (A): CA 49.069 49.069 49.724 -0.655 RESID 84 (A): CB 23.985 23.985 22.748 1.237 RESID 84 (A): H 8.053 8.053 8.180 -0.127 RESID 85 (M): N 115.338 115.338 117.380 -2.042 RESID 85 (M): HA 5.241 5.241 4.951 0.290 RESID 85 (M): CA 52.707 52.707 55.078 -2.371 RESID 85 (M): CB 29.801 29.801 33.542 -3.741 RESID 85 (M): H 7.539 7.539 8.313 -0.774 RESID 86 (A): N 126.558 126.558 125.424 1.134 RESID 86 (A): HA 4.683 4.683 5.025 -0.342 RESID 86 (A): CA 51.207 51.207 51.327 -0.120 RESID 86 (A): CB 19.416 19.416 20.664 -1.248 RESID 86 (A): H 8.287 8.287 8.741 -0.454 RESID 87 (R): N 113.623 113.623 119.913 -6.290 RESID 87 (R): HA 4.634 4.634 4.911 -0.277 RESID 87 (R): CA 55.768 55.768 54.636 1.132 RESID 87 (R): CB 29.722 29.722 31.247 -1.525 RESID 87 (R): H 8.031 8.031 8.578 -0.547 RESID 88 (T): N 111.627 111.627 115.512 -3.885 RESID 88 (T): HA 4.624 4.624 4.260 0.364 RESID 88 (T): CA 60.554 60.554 64.539 -3.985 RESID 88 (T): CB 68.430 68.430 69.506 -1.076 RESID 88 (T): H 7.892 7.892 8.292 -0.400 RESID 89 (Q): N 117.361 117.361 115.879 1.482 RESID 89 (Q): HA 3.851 3.851 4.508 -0.657 RESID 89 (Q): CA 58.911 58.911 56.139 2.772 RESID 89 (Q): CB 28.370 28.370 30.588 -2.218 RESID 89 (Q): H 8.188 8.188 8.164 0.024 RESID 90 (A): N 122.998 122.998 124.828 -1.830 RESID 90 (A): HA 4.345 4.345 4.720 -0.375 RESID 90 (A): CA 49.726 49.726 49.076 0.650 RESID 90 (A): CB 17.174 17.174 19.443 -2.269 RESID 90 (A): H 7.962 7.962 7.475 0.487 RESID 91 (P): HA 3.468 3.468 3.887 -0.419 RESID 91 (P): CA 65.437 65.437 64.117 1.320 RESID 91 (P): CB 29.969 29.969 31.318 -1.349 RESID 92 (H): N 118.470 118.470 113.404 5.066 RESID 92 (H): HA 4.824 4.824 4.891 -0.067 RESID 92 (H): CA 54.201 54.201 55.053 -0.852 RESID 92 (H): CB 28.309 28.309 29.149 -0.840 RESID 92 (H): H 7.977 7.977 7.781 0.196 RESID 93 (S): N 108.425 108.425 114.958 -6.533 RESID 93 (S): HA 4.380 4.380 4.625 -0.245 RESID 93 (S): CA 57.696 57.696 57.816 -0.121 RESID 93 (S): CB 65.924 65.924 63.621 2.303 RESID 93 (S): H 6.374 6.374 7.662 -1.288 RESID 94 (A): N 130.109 130.109 125.288 4.821 RESID 94 (A): HA 4.276 4.276 5.166 -0.890 RESID 94 (A): CA 54.173 54.173 50.927 3.246 RESID 94 (A): CB 20.366 20.366 20.581 -0.215 RESID 94 (A): H 8.543 8.543 7.311 1.232 RESID 95 (T): N 110.794 110.794 116.942 -6.148 RESID 95 (T): HA 4.722 4.722 4.438 0.284 RESID 95 (T): CA 59.725 59.725 63.615 -3.890 RESID 95 (T): CB 70.157 70.157 69.769 0.388 RESID 95 (T): H 8.925 8.925 8.321 0.604 RESID 96 (A): N 121.615 121.615 121.105 0.510 RESID 96 (A): HA 4.427 4.427 4.710 -0.283 RESID 96 (A): CA 51.536 51.536 51.235 0.301 RESID 96 (A): CB 23.216 23.216 19.767 3.449 RESID 96 (A): H 7.954 7.954 8.268 -0.314 RESID 97 (Q): N 115.548 115.548 119.864 -4.316 RESID 97 (Q): HA 4.629 4.629 4.957 -0.328 RESID 97 (Q): CA 57.388 57.388 55.865 1.523 RESID 97 (Q): CB 30.757 30.757 30.251 0.506 RESID 97 (Q): H 7.866 7.866 8.192 -0.326 RESID 98 (F): N 117.593 117.593 119.074 -1.481 RESID 98 (F): HA 5.788 5.788 5.544 0.244 RESID 98 (F): CA 54.655 54.655 55.578 -0.923 RESID 98 (F): CB 43.225 43.225 42.968 0.257 RESID 98 (F): H 7.623 7.623 8.252 -0.629 RESID 99 (F): N 116.226 116.226 114.694 1.532 RESID 99 (F): HA 5.732 5.732 5.318 0.414 RESID 99 (F): CA 55.049 55.049 55.526 -0.477 RESID 99 (F): CB 44.020 44.020 42.204 1.816 RESID 99 (F): H 9.518 9.518 8.846 0.672 RESID 100 (I): N 117.687 117.687 120.591 -2.904 RESID 100 (I): HA 4.827 4.827 4.839 -0.012 RESID 100 (I): CA 59.349 59.349 60.153 -0.804 RESID 100 (I): CB 39.669 39.669 39.788 -0.119 RESID 100 (I): H 9.136 9.136 9.086 0.050 RESID 101 (N): N 126.524 126.524 128.306 -1.782 RESID 101 (N): HA 4.459 4.459 4.732 -0.273 RESID 101 (N): CA 55.733 55.733 53.328 2.405 RESID 101 (N): CB 39.926 39.926 37.933 1.993 RESID 101 (N): H 8.877 8.877 9.171 -0.294 RESID 102 (V): N 117.660 117.660 118.672 -1.012 RESID 102 (V): HA 4.411 4.411 4.043 0.368 RESID 102 (V): CA 61.907 61.907 63.356 -1.449 RESID 102 (V): CB 30.370 30.370 32.592 -2.222 RESID 102 (V): H 7.700 7.700 7.627 0.073 RESID 103 (V): N 116.637 116.637 112.347 4.290 RESID 103 (V): HA 4.353 4.353 4.412 -0.059 RESID 103 (V): CA 59.659 59.659 58.434 1.225 RESID 103 (V): CB 35.510 35.510 35.144 0.366 RESID 103 (V): H 7.753 7.753 6.967 0.786 RESID 104 (D): N 118.510 118.510 121.989 -3.479 RESID 104 (D): HA 4.255 4.255 4.659 -0.404 RESID 104 (D): CA 55.500 55.500 55.012 0.488 RESID 104 (D): CB 39.088 39.088 41.157 -2.069 RESID 104 (D): H 8.171 8.171 8.441 -0.270 RESID 105 (N): N 128.132 128.132 123.176 4.956 RESID 105 (N): HA 5.079 5.079 5.117 -0.038 RESID 105 (N): CA 51.529 51.529 52.627 -1.098 RESID 105 (N): CB 39.135 39.135 39.358 -0.223 RESID 105 (N): H 8.352 8.352 8.426 -0.074 RESID 106 (D): N 121.636 121.636 121.769 -0.133 RESID 106 (D): HA 4.271 4.271 4.652 -0.381 RESID 106 (D): CA 56.787 56.787 56.794 -0.007 RESID 106 (D): CB 39.805 39.805 40.789 -0.984 RESID 106 (D): H 8.203 8.203 8.979 -0.776 RESID 107 (F): N 114.525 114.525 116.747 -2.222 RESID 107 (F): HA 4.498 4.498 4.469 0.029 RESID 107 (F): CA 57.395 57.395 59.317 -1.922 RESID 107 (F): CB 36.780 36.780 37.899 -1.119 RESID 107 (F): H 7.388 7.388 8.082 -0.694 RESID 108 (L): N 121.576 121.576 118.387 3.189 RESID 108 (L): HA 4.466 4.466 4.354 0.112 RESID 108 (L): CA 54.478 54.478 54.981 -0.503 RESID 108 (L): CB 42.099 42.099 41.073 1.026 RESID 108 (L): H 7.163 7.163 7.189 -0.026 RESID 109 (N): N 116.121 116.121 118.199 -2.078 RESID 109 (N): HA 5.149 5.149 4.914 0.235 RESID 109 (N): CA 52.970 52.970 53.038 -0.069 RESID 109 (N): CB 38.119 38.119 39.205 -1.086 RESID 109 (N): H 7.312 7.312 7.628 -0.316 RESID 110 (F): N 124.182 124.182 119.903 4.279 RESID 110 (F): HA 4.252 4.252 4.746 -0.494 RESID 110 (F): CA 59.055 59.055 59.257 -0.202 RESID 110 (F): CB 39.793 39.793 40.433 -0.640 RESID 110 (F): H 8.825 8.825 8.155 0.670 RESID 111 (S): N 122.136 122.136 121.798 0.338 RESID 111 (S): HA 4.179 4.179 4.380 -0.201 RESID 111 (S): CA 57.521 57.521 57.762 -0.241 RESID 111 (S): CB 64.617 64.617 64.262 0.355 RESID 111 (S): H 9.456 9.456 8.119 1.337 RESID 112 (G): N 110.435 110.435 107.422 3.013 RESID 112 (G): CA 45.378 45.378 44.913 0.465 RESID 112 (G): H 5.514 5.514 6.858 -1.344 RESID 113 (E): N 118.926 118.926 116.348 2.578 RESID 113 (E): HA 2.647 2.647 3.646 -0.999 RESID 113 (E): CA 54.970 54.970 57.444 -2.474 RESID 113 (E): CB 26.663 26.663 29.065 -2.402 RESID 113 (E): H 7.862 7.862 7.826 0.036 RESID 114 (S): N 119.323 119.323 115.356 3.967 RESID 114 (S): HA 4.625 4.625 4.723 -0.098 RESID 114 (S): CA 56.279 56.279 56.467 -0.188 RESID 114 (S): H 7.621 7.621 7.928 -0.307 RESID 115 (L): N 122.373 122.373 129.170 -6.797 RESID 115 (L): HA 4.117 4.117 4.109 0.008 RESID 115 (L): CA 58.960 58.960 57.071 1.889 RESID 115 (L): CB 41.125 41.125 42.250 -1.125 RESID 115 (L): H 8.745 8.745 9.141 -0.396 RESID 116 (Q): N 114.490 114.490 117.127 -2.637 RESID 116 (Q): HA 4.262 4.262 4.344 -0.082 RESID 116 (Q): CA 57.127 57.127 55.901 1.226 RESID 116 (Q): CB 28.197 28.197 28.986 -0.789 RESID 116 (Q): H 8.292 8.292 8.192 0.100 RESID 117 (G): N 109.729 109.729 108.490 1.239 RESID 117 (G): CA 45.541 45.541 45.165 0.376 RESID 117 (G): H 7.832 7.832 8.270 -0.438 RESID 118 (W): N 123.807 123.807 123.685 0.122 RESID 118 (W): HA 4.314 4.314 4.829 -0.515 RESID 118 (W): CA 62.294 62.294 54.652 7.642 RESID 118 (W): CB 30.167 30.167 27.877 2.290 RESID 118 (W): H 7.801 7.801 7.802 -0.001 RESID 119 (G): N 124.815 124.815 111.621 13.194 RESID 119 (G): CA 45.319 45.319 45.200 0.119 RESID 119 (G): H 7.438 7.438 8.386 -0.948 RESID 120 (Y): N 119.720 119.720 118.999 0.721 RESID 120 (Y): HA 5.202 5.202 4.989 0.213 RESID 120 (Y): CA 57.319 57.319 57.334 -0.015 RESID 120 (Y): CB 39.739 39.739 41.913 -2.174 RESID 120 (Y): H 8.281 8.281 8.521 -0.240 RESID 121 (C): N 126.117 126.117 122.556 3.561 RESID 121 (C): HA 4.239 4.239 4.727 -0.488 RESID 121 (C): CA 59.697 59.697 58.073 1.624 RESID 121 (C): CB 28.010 28.010 28.478 -0.468 RESID 121 (C): H 9.818 9.818 9.227 0.591 RESID 122 (V): N 106.168 106.168 130.639 -24.471 RESID 122 (V): HA 4.563 4.563 4.268 0.295 RESID 122 (V): CA 62.650 62.650 62.674 -0.024 RESID 122 (V): CB 31.479 31.479 29.890 1.589 RESID 122 (V): H 9.382 9.382 8.885 0.497 RESID 123 (F): N 118.398 118.398 122.855 -4.457 RESID 123 (F): HA 4.861 4.861 4.585 0.276 RESID 123 (F): CA 54.939 54.939 57.936 -2.997 RESID 123 (F): CB 41.640 41.640 39.560 2.080 RESID 123 (F): H 7.842 7.842 7.996 -0.154 RESID 124 (A): N 124.412 124.412 118.408 6.004 RESID 124 (A): HA 3.650 3.650 3.624 0.026 RESID 124 (A): CA 50.759 50.759 50.527 0.232 RESID 124 (A): CB 22.635 22.635 20.691 1.944 RESID 124 (A): H 7.327 7.327 6.863 0.464 RESID 125 (E): N 115.272 115.272 117.554 -2.282 RESID 125 (E): HA 4.771 4.771 4.652 0.119 RESID 125 (E): CA 54.651 54.651 54.193 0.458 RESID 125 (E): CB 32.770 32.770 33.594 -0.824 RESID 125 (E): H 8.223 8.223 8.265 -0.042 RESID 126 (V): N 123.948 123.948 122.191 1.757 RESID 126 (V): HA 3.909 3.909 4.054 -0.145 RESID 126 (V): CA 63.265 63.265 62.726 0.539 RESID 126 (V): CB 31.810 31.810 32.200 -0.390 RESID 126 (V): H 8.786 8.786 7.991 0.795 RESID 127 (V): N 123.644 123.644 127.263 -3.619 RESID 127 (V): HA 4.350 4.350 4.167 0.183 RESID 127 (V): CA 61.494 61.494 63.308 -1.814 RESID 127 (V): CB 32.482 32.482 32.897 -0.415 RESID 127 (V): H 9.096 9.096 8.994 0.102 RESID 128 (D): N 121.165 121.165 118.842 2.323 RESID 128 (D): HA 4.922 4.922 4.800 0.122 RESID 128 (D): CA 54.401 54.401 53.562 0.840 RESID 128 (D): CB 43.049 43.049 44.317 -1.268 RESID 128 (D): H 7.719 7.719 7.714 0.005 RESID 129 (G): N 110.821 110.821 108.233 2.588 RESID 129 (G): CA 45.761 45.761 45.636 0.125 RESID 129 (G): H 8.276 8.276 8.951 -0.675 RESID 130 (M): N 122.991 122.991 120.405 2.586 RESID 130 (M): HA 4.468 4.468 4.191 0.277 RESID 130 (M): CA 55.953 55.953 57.005 -1.052 RESID 130 (M): CB 28.771 28.771 31.199 -2.428 RESID 130 (M): H 8.945 8.945 8.460 0.485 RESID 131 (D): N 117.183 117.183 118.618 -1.435 RESID 131 (D): HA 4.245 4.245 4.437 -0.192 RESID 131 (D): CA 56.639 56.639 57.456 -0.817 RESID 131 (D): CB 38.678 38.678 40.351 -1.673 RESID 131 (D): H 8.924 8.924 8.802 0.122 RESID 132 (V): N 124.340 124.340 120.439 3.901 RESID 132 (V): HA 3.439 3.439 3.715 -0.276 RESID 132 (V): CA 66.015 66.015 65.779 0.236 RESID 132 (V): CB 30.781 30.781 31.960 -1.179 RESID 132 (V): H 7.222 7.222 7.582 -0.360 RESID 133 (V): N 121.730 121.730 120.831 0.899 RESID 133 (V): HA 3.018 3.018 3.411 -0.393 RESID 133 (V): CA 67.076 67.076 66.812 0.264 RESID 133 (V): CB 30.820 30.820 31.510 -0.690 RESID 133 (V): H 7.367 7.367 8.183 -0.816 RESID 134 (D): N 117.555 117.555 118.469 -0.914 RESID 134 (D): HA 4.250 4.250 4.388 -0.138 RESID 134 (D): CA 56.263 56.263 57.023 -0.760 RESID 134 (D): CB 39.812 39.812 41.060 -1.248 RESID 134 (D): H 8.411 8.411 8.176 0.235 RESID 135 (K): N 122.646 122.646 119.014 3.632 RESID 135 (K): HA 4.001 4.001 4.141 -0.140 RESID 135 (K): CA 58.908 58.908 57.992 0.916 RESID 135 (K): CB 32.010 32.010 31.970 0.040 RESID 135 (K): H 7.418 7.418 7.104 0.314 RESID 136 (I): N 121.613 121.613 117.851 3.762 RESID 136 (I): HA 3.062 3.062 3.467 -0.405 RESID 136 (I): CA 65.307 65.307 64.974 0.333 RESID 136 (I): CB 37.299 37.299 37.819 -0.520 RESID 136 (I): H 8.075 8.075 8.343 -0.268 RESID 137 (K): N 113.499 113.499 115.276 -1.777 RESID 137 (K): HA 3.744 3.744 4.214 -0.470 RESID 137 (K): CA 57.888 57.888 57.183 0.705 RESID 137 (K): CB 31.355 31.355 32.461 -1.105 RESID 137 (K): H 7.976 7.976 7.491 0.485 RESID 138 (G): N 104.829 104.829 107.207 -2.378 RESID 138 (G): CA 44.181 44.181 45.107 -0.926 RESID 138 (G): H 6.858 6.858 7.559 -0.701 RESID 139 (V): N 116.189 116.189 117.989 -1.800 RESID 139 (V): HA 4.083 4.083 3.859 0.224 RESID 139 (V): CA 61.744 61.744 64.390 -2.646 RESID 139 (V): CB 32.850 32.850 31.899 0.951 RESID 139 (V): H 7.220 7.220 7.755 -0.535 RESID 140 (A): N 123.097 123.097 120.831 2.266 RESID 140 (A): HA 4.282 4.282 4.541 -0.259 RESID 140 (A): CA 52.850 52.850 52.257 0.593 RESID 140 (A): CB 18.372 18.372 20.140 -1.768 RESID 140 (A): H 8.262 8.262 7.910 0.352 RESID 141 (T): N 113.326 113.326 113.112 0.214 RESID 141 (T): HA 4.925 4.925 4.633 0.291 RESID 141 (T): CA 59.382 59.382 60.346 -0.964 RESID 141 (T): CB 73.286 73.286 71.399 1.887 RESID 141 (T): H 8.278 8.278 7.982 0.296 RESID 142 (G): N 107.299 107.299 111.176 -3.877 RESID 142 (G): CA 45.172 45.172 45.618 -0.446 RESID 142 (G): H 8.484 8.484 8.522 -0.038 RESID 143 (R): N 120.230 120.230 120.639 -0.409 RESID 143 (R): HA 4.797 4.797 4.247 0.550 RESID 143 (R): CA 55.200 55.200 56.613 -1.413 RESID 143 (R): CB 31.351 31.351 30.827 0.524 RESID 143 (R): H 8.185 8.185 8.218 -0.033 RESID 144 (S): N 119.429 119.429 115.874 3.555 RESID 144 (S): HA 4.466 4.466 4.724 -0.258 RESID 144 (S): CA 56.856 56.856 56.834 0.022 RESID 144 (S): CB 63.174 63.174 64.733 -1.559 RESID 144 (S): H 8.427 8.427 8.825 -0.398 RESID 145 (G): N 117.736 117.736 110.877 6.859 RESID 145 (G): CA 46.686 46.686 46.009 0.677 RESID 145 (G): H 8.902 8.902 8.793 0.109 RESID 146 (M): N 125.723 125.723 118.939 6.784 RESID 146 (M): HA 4.315 4.315 3.820 0.495 RESID 146 (M): CA 55.431 55.431 57.103 -1.672 RESID 146 (M): H 8.827 8.827 8.501 0.326 RESID 147 (H): N 121.581 121.581 117.243 4.338 RESID 147 (H): HA 4.424 4.424 4.851 -0.427 RESID 147 (H): CA 56.075 56.075 55.474 0.601 RESID 147 (H): CB 31.593 31.593 31.303 0.290 RESID 147 (H): H 8.010 8.010 7.653 0.357 RESID 148 (Q): N 121.305 121.305 123.839 -2.534 RESID 148 (Q): HA 4.470 4.470 4.502 -0.032 RESID 148 (Q): CA 54.464 54.464 55.121 -0.657 RESID 148 (Q): CB 31.691 31.691 30.480 1.211 RESID 148 (Q): H 8.681 8.681 8.743 -0.062 RESID 149 (D): N 117.085 117.085 118.004 -0.919 RESID 149 (D): CB 39.479 39.479 39.725 -0.246 RESID 149 (D): H 8.635 8.635 8.737 -0.102 RESID 150 (V): N 120.313 120.313 112.112 8.201 RESID 150 (V): HA 4.379 4.379 4.687 -0.308 RESID 150 (V): CA 59.168 59.168 58.340 0.828 RESID 150 (V): CB 33.080 33.080 33.662 -0.582 RESID 150 (V): H 8.470 8.470 7.640 0.830 RESID 151 (P): HA 4.414 4.414 4.722 -0.308 RESID 151 (P): CA 63.936 63.936 62.509 1.427 RESID 151 (P): CB 32.176 32.176 31.990 0.186 RESID 152 (K): N 125.675 125.675 122.057 3.618 RESID 152 (K): HA 3.871 3.871 4.216 -0.345 RESID 152 (K): CA 58.601 58.601 57.332 1.269 RESID 152 (K): CB 31.785 31.785 32.807 -1.022 RESID 152 (K): H 8.169 8.169 8.185 -0.016 RESID 153 (E): N 119.081 119.081 121.122 -2.041 RESID 153 (E): HA 4.395 4.395 4.362 0.033 RESID 153 (E): CA 54.216 54.216 55.328 -1.112 RESID 153 (E): CB 30.738 30.738 30.710 0.028 RESID 153 (E): H 7.960 7.960 8.220 -0.260 RESID 154 (D): N 121.884 121.884 121.874 0.010 RESID 154 (D): HA 4.232 4.232 4.633 -0.401 RESID 154 (D): CA 56.100 56.100 53.873 2.227 RESID 154 (D): CB 40.540 40.540 41.198 -0.658 RESID 154 (D): H 8.149 8.149 8.629 -0.480 RESID 155 (V): N 129.777 129.777 125.176 4.601 RESID 155 (V): HA 4.439 4.439 4.852 -0.413 RESID 155 (V): CA 62.311 62.311 61.343 0.968 RESID 155 (V): CB 31.469 31.469 32.111 -0.642 RESID 155 (V): H 10.043 10.043 8.853 1.190 RESID 156 (I): N 125.807 125.807 124.016 1.791 RESID 156 (I): HA 4.412 4.412 5.235 -0.823 RESID 156 (I): CA 60.685 60.685 58.588 2.097 RESID 156 (I): CB 42.914 42.914 42.669 0.245 RESID 156 (I): H 8.252 8.252 9.548 -1.296 RESID 157 (I): N 126.581 126.581 126.308 0.273 RESID 157 (I): HA 3.679 3.679 4.315 -0.636 RESID 157 (I): CA 62.505 62.505 62.000 0.505 RESID 157 (I): CB 36.372 36.372 36.647 -0.274 RESID 157 (I): H 9.168 9.168 9.086 0.082 RESID 158 (E): N 130.185 130.185 128.114 2.071 RESID 158 (E): HA 4.040 4.040 4.267 -0.227 RESID 158 (E): CA 58.906 58.906 58.484 0.422 RESID 158 (E): CB 29.998 29.998 30.827 -0.829 RESID 158 (E): H 8.910 8.910 8.821 0.089 RESID 159 (S): N 108.037 108.037 110.932 -2.895 RESID 159 (S): HA 4.399 4.399 4.635 -0.236 RESID 159 (S): CA 57.505 57.505 57.708 -0.202 RESID 159 (S): CB 64.403 64.403 64.529 -0.126 RESID 159 (S): H 7.772 7.772 8.106 -0.334 RESID 160 (V): N 119.790 119.790 121.328 -1.538 RESID 160 (V): HA 5.175 5.175 5.422 -0.247 RESID 160 (V): CA 60.565 60.565 60.721 -0.157 RESID 160 (V): CB 35.015 35.015 35.506 -0.491 RESID 160 (V): H 7.681 7.681 8.602 -0.921 RESID 161 (T): N 122.628 122.628 121.453 1.175 RESID 161 (T): HA 4.662 4.662 4.716 -0.054 RESID 161 (T): CA 61.452 61.452 60.764 0.688 RESID 161 (T): CB 70.781 70.781 71.987 -1.206 RESID 161 (T): H 8.817 8.817 9.270 -0.453 RESID 162 (V): N 129.304 129.304 126.889 2.415 RESID 162 (V): HA 4.487 4.487 4.330 0.157 RESID 162 (V): CA 61.757 61.757 62.019 -0.262 RESID 162 (V): CB 32.482 32.482 31.787 0.695 RESID 162 (V): H 9.075 9.075 8.675 0.400 RESID 163 (S): N 123.979 123.979 123.661 0.318 RESID 163 (S): HA 4.601 4.601 4.699 -0.098 RESID 163 (S): CA 57.521 57.521 56.502 1.019 RESID 163 (S): CB 64.409 64.409 64.592 -0.183 RESID 163 (S): H 8.727 8.727 8.654 0.073 N HA C CA CB H RESID 3 (T): -1.633 0.156 ----- -0.420 0.784 -0.169 RESID 4 (F): -0.634 -0.161 ----- -1.169 -1.373 0.281 RESID 5 (H): 1.394 0.281 ----- -0.806 -3.535 -0.573 RESID 6 (T): -1.119 1.016 ----- 1.041 0.994 -0.308 RESID 7 (N): -4.786 0.021 ----- -0.490 -2.709 0.296 RESID 8 (H): 1.669 -0.289 ----- -0.128 1.232 1.052 RESID 9 (G): 2.031 ----- ----- -0.905 ----- -0.300 RESID 10 (D): 2.373 0.323 ----- -0.355 -0.405 0.364 RESID 11 (I): -2.163 -0.211 ----- 1.036 -0.528 -0.159 RESID 12 (V): 4.124 -0.157 ----- 1.321 -2.332 -0.132 RESID 13 (I): 1.110 -0.082 ----- 0.316 -0.092 0.465 RESID 14 (K): 0.440 0.156 ----- -0.646 0.325 -0.068 RESID 15 (T): -3.913 -0.091 ----- -0.904 -0.348 -0.059 RESID 16 (F): -1.593 0.540 ----- -1.400 -0.495 -0.548 RESID 17 (D): -2.862 -0.806 ----- 0.452 -2.021 0.931 RESID 18 (D): -6.905 -0.150 ----- -1.243 -0.907 -0.063 RESID 19 (K): 0.983 0.057 ----- -0.704 0.010 -0.125 RESID 20 (A): 1.984 -0.543 ----- -0.654 -0.727 -0.676 RESID 21 (P): ----- 0.140 ----- 0.648 -0.287 ----- RESID 22 (E): 3.791 -0.129 ----- 0.497 -0.545 1.724 RESID 23 (T): 3.856 -0.428 ----- -0.588 -1.343 0.669 RESID 24 (V): 3.771 -0.288 ----- 1.360 -0.405 0.826 RESID 25 (K): 0.546 -0.069 ----- 0.522 -0.287 -0.864 RESID 26 (N): -1.264 -0.352 ----- 0.648 2.241 -0.287 RESID 27 (F): -2.184 0.065 ----- -0.577 0.713 -0.569 RESID 28 (L): 1.305 -0.054 ----- -0.018 -0.119 0.654 RESID 29 (D): 1.521 0.041 ----- -0.900 -1.658 -0.240 RESID 30 (Y): -0.241 -0.167 ----- 0.378 -0.138 -0.367 RESID 31 (C): -2.346 -0.262 ----- 0.841 -0.205 0.029 RESID 32 (R): 2.403 -0.292 ----- 1.362 0.346 0.826 RESID 33 (E): 0.062 -0.160 ----- -0.061 -0.673 0.035 RESID 34 (G): 0.597 ----- ----- 0.231 ----- -0.437 RESID 35 (F): -0.131 -0.459 ----- -0.191 0.811 -0.340 RESID 36 (Y): -3.826 0.034 ----- -2.419 -0.332 -1.034 RESID 37 (N): 5.026 -0.858 ----- -0.811 -2.420 -0.614 RESID 38 (N): 5.819 -1.061 ----- 2.495 -1.923 1.503 RESID 39 (T): -7.730 -0.060 ----- -1.290 2.329 -0.573 RESID 40 (I): -6.141 0.537 ----- 0.388 -2.171 -0.213 RESID 41 (F): 0.538 0.103 ----- 1.132 -1.144 -0.323 RESID 42 (H): 2.306 -0.279 ----- 0.497 1.619 -0.158 RESID 43 (R): 5.203 -0.386 ----- 1.577 -0.818 -0.459 RESID 44 (V): 5.660 -0.325 ----- 1.186 -0.273 0.824 RESID 45 (I): -0.784 -0.201 ----- 0.751 -2.177 0.026 RESID 46 (N): 0.454 -0.476 ----- -0.190 -1.806 0.340 RESID 47 (G): 1.715 ----- ----- 0.126 ----- -1.367 RESID 48 (F): -2.124 0.351 ----- 1.214 -2.815 0.085 RESID 49 (M): -0.888 0.521 ----- 1.230 1.957 1.445 RESID 50 (I): -2.141 -0.050 ----- 0.445 -0.690 0.074 RESID 51 (Q): 3.240 0.136 ----- 0.187 -1.421 1.020 RESID 52 (G): 3.204 ----- ----- 1.153 ----- -0.556 RESID 53 (G): -1.273 ----- ----- 0.335 ----- 0.221 RESID 54 (G): 24.382 ----- ----- -0.051 ----- 1.639 RESID 55 (F): 5.377 -0.266 ----- 0.525 -0.744 2.110 RESID 56 (E): 0.380 -0.140 ----- 0.622 -0.163 0.097 RESID 57 (P): ----- -0.371 ----- 0.405 -0.966 ----- RESID 58 (G): 7.567 ----- ----- -0.001 ----- 1.704 RESID 59 (M): -3.373 0.124 ----- -0.762 -2.984 0.186 RESID 60 (K): 0.679 -0.150 ----- -0.323 -0.878 -0.591 RESID 61 (Q): 4.668 -0.788 ----- 0.181 -1.038 0.204 RESID 62 (K): 0.330 -0.111 ----- 0.892 -0.340 -0.342 RESID 63 (A): 3.472 -0.251 ----- 0.994 0.895 -0.319 RESID 64 (T): -2.688 0.256 ----- -1.931 2.919 0.301 RESID 65 (K): -8.336 -0.060 ----- 0.535 -2.974 -0.600 RESID 66 (E): -0.028 0.055 ----- -0.400 0.111 -0.688 RESID 67 (P): ----- 0.397 ----- -1.268 0.397 ----- RESID 68 (I): -11.442 -0.050 ----- -0.998 1.078 -0.274 RESID 69 (K): -0.982 -0.685 ----- 0.127 -1.073 -0.338 RESID 70 (N): 6.923 -0.478 ----- -0.561 -1.532 1.792 RESID 71 (E): 2.788 -0.162 ----- -1.133 0.063 -0.517 RESID 72 (A): -2.335 0.097 ----- 0.312 -0.543 0.483 RESID 73 (N): -0.370 0.879 ----- -1.644 -2.029 -0.581 RESID 74 (N): 2.095 -0.172 ----- -0.989 -0.329 1.113 RESID 75 (G): 1.206 ----- ----- 0.354 ----- 0.278 RESID 76 (L): 1.630 -0.046 ----- -0.215 -1.738 0.454 RESID 77 (K): 3.145 -0.301 ----- 0.091 -1.030 -0.100 RESID 78 (N): 1.931 -0.405 ----- 1.309 -2.248 0.242 RESID 79 (T): 0.717 -0.661 ----- 0.699 -1.524 0.107 RESID 80 (R): 2.176 -0.884 ----- 1.502 -0.449 -0.076 RESID 81 (G): 0.441 ----- ----- 0.100 ----- -0.179 RESID 82 (T): -0.342 -0.021 ----- 1.971 0.373 0.698 RESID 83 (L): -0.510 -0.178 ----- 0.546 -2.694 -0.299 RESID 84 (A): -1.637 0.182 ----- -0.655 1.237 -0.127 RESID 85 (M): -2.042 0.290 ----- -2.371 -3.741 -0.774 RESID 86 (A): 1.134 -0.342 ----- -0.120 -1.248 -0.454 RESID 87 (R): -6.290 -0.277 ----- 1.132 -1.525 -0.547 RESID 88 (T): -3.885 0.364 ----- -3.985 -1.076 -0.400 RESID 89 (Q): 1.482 -0.657 ----- 2.772 -2.218 0.024 RESID 90 (A): -1.830 -0.375 ----- 0.650 -2.269 0.487 RESID 91 (P): ----- -0.419 ----- 1.320 -1.349 ----- RESID 92 (H): 5.066 -0.067 ----- -0.852 -0.840 0.196 RESID 93 (S): -6.533 -0.245 ----- -0.121 2.303 -1.288 RESID 94 (A): 4.821 -0.890 ----- 3.246 -0.215 1.232 RESID 95 (T): -6.148 0.284 ----- -3.890 0.388 0.604 RESID 96 (A): 0.510 -0.283 ----- 0.301 3.449 -0.314 RESID 97 (Q): -4.316 -0.328 ----- 1.523 0.506 -0.326 RESID 98 (F): -1.481 0.244 ----- -0.923 0.257 -0.629 RESID 99 (F): 1.532 0.414 ----- -0.477 1.816 0.672 RESID 100 (I): -2.904 -0.012 ----- -0.804 -0.119 0.050 RESID 101 (N): -1.782 -0.273 ----- 2.405 1.993 -0.294 RESID 102 (V): -1.012 0.368 ----- -1.449 -2.222 0.073 RESID 103 (V): 4.290 -0.059 ----- 1.225 0.366 0.786 RESID 104 (D): -3.479 -0.404 ----- 0.488 -2.069 -0.270 RESID 105 (N): 4.956 -0.038 ----- -1.098 -0.223 -0.074 RESID 106 (D): -0.133 -0.381 ----- -0.007 -0.984 -0.776 RESID 107 (F): -2.222 0.029 ----- -1.922 -1.119 -0.694 RESID 108 (L): 3.189 0.112 ----- -0.503 1.026 -0.026 RESID 109 (N): -2.078 0.235 ----- -0.069 -1.086 -0.316 RESID 110 (F): 4.279 -0.494 ----- -0.202 -0.640 0.670 RESID 111 (S): 0.338 -0.201 ----- -0.241 0.355 1.337 RESID 112 (G): 3.013 ----- ----- 0.465 ----- -1.344 RESID 113 (E): 2.578 -0.999 ----- -2.474 -2.402 0.036 RESID 114 (S): 3.967 -0.098 ----- -0.188 ----- -0.307 RESID 115 (L): -6.797 0.008 ----- 1.889 -1.125 -0.396 RESID 116 (Q): -2.637 -0.082 ----- 1.226 -0.789 0.100 RESID 117 (G): 1.239 ----- ----- 0.376 ----- -0.438 RESID 118 (W): 0.122 -0.515 ----- 7.642 2.290 -0.001 RESID 119 (G): 13.194 ----- ----- 0.119 ----- -0.948 RESID 120 (Y): 0.721 0.213 ----- -0.015 -2.174 -0.240 RESID 121 (C): 3.561 -0.488 ----- 1.624 -0.468 0.591 RESID 122 (V): -24.471 0.295 ----- -0.024 1.589 0.497 RESID 123 (F): -4.457 0.276 ----- -2.997 2.080 -0.154 RESID 124 (A): 6.004 0.026 ----- 0.232 1.944 0.464 RESID 125 (E): -2.282 0.119 ----- 0.458 -0.824 -0.042 RESID 126 (V): 1.757 -0.145 ----- 0.539 -0.390 0.795 RESID 127 (V): -3.619 0.183 ----- -1.814 -0.415 0.102 RESID 128 (D): 2.323 0.122 ----- 0.840 -1.268 0.005 RESID 129 (G): 2.588 ----- ----- 0.125 ----- -0.675 RESID 130 (M): 2.586 0.277 ----- -1.052 -2.428 0.485 RESID 131 (D): -1.435 -0.192 ----- -0.817 -1.673 0.122 RESID 132 (V): 3.901 -0.276 ----- 0.236 -1.179 -0.360 RESID 133 (V): 0.899 -0.393 ----- 0.264 -0.690 -0.816 RESID 134 (D): -0.914 -0.138 ----- -0.760 -1.248 0.235 RESID 135 (K): 3.632 -0.140 ----- 0.916 0.040 0.314 RESID 136 (I): 3.762 -0.405 ----- 0.333 -0.520 -0.268 RESID 137 (K): -1.777 -0.470 ----- 0.705 -1.105 0.485 RESID 138 (G): -2.378 ----- ----- -0.926 ----- -0.701 RESID 139 (V): -1.800 0.224 ----- -2.646 0.951 -0.535 RESID 140 (A): 2.266 -0.259 ----- 0.593 -1.768 0.352 RESID 141 (T): 0.214 0.291 ----- -0.964 1.887 0.296 RESID 142 (G): -3.877 ----- ----- -0.446 ----- -0.038 RESID 143 (R): -0.409 0.550 ----- -1.413 0.524 -0.033 RESID 144 (S): 3.555 -0.258 ----- 0.022 -1.559 -0.398 RESID 145 (G): 6.859 ----- ----- 0.677 ----- 0.109 RESID 146 (M): 6.784 0.495 ----- -1.672 ----- 0.326 RESID 147 (H): 4.338 -0.427 ----- 0.601 0.290 0.357 RESID 148 (Q): -2.534 -0.032 ----- -0.657 1.211 -0.062 RESID 149 (D): -0.919 ----- ----- ----- -0.246 -0.102 RESID 150 (V): 8.201 -0.308 ----- 0.828 -0.582 0.830 RESID 151 (P): ----- -0.308 ----- 1.427 0.186 ----- RESID 152 (K): 3.618 -0.345 ----- 1.269 -1.022 -0.016 RESID 153 (E): -2.041 0.033 ----- -1.112 0.028 -0.260 RESID 154 (D): 0.010 -0.401 ----- 2.227 -0.658 -0.480 RESID 155 (V): 4.601 -0.413 ----- 0.968 -0.642 1.190 RESID 156 (I): 1.791 -0.823 ----- 2.097 0.245 -1.296 RESID 157 (I): 0.273 -0.636 ----- 0.505 -0.274 0.082 RESID 158 (E): 2.071 -0.227 ----- 0.422 -0.829 0.089 RESID 159 (S): -2.895 -0.236 ----- -0.202 -0.126 -0.334 RESID 160 (V): -1.538 -0.247 ----- -0.157 -0.491 -0.921 RESID 161 (T): 1.175 -0.054 ----- 0.688 -1.206 -0.453 RESID 162 (V): 2.415 0.157 ----- -0.262 0.695 0.400 RESID 163 (S): 0.318 -0.098 ----- 1.019 -0.183 0.073 DATA CS_STAT_INFO N RMS: 4.480 ppm Count: 157 Average Difference: -0.473 +/- 4.470 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 161 Average Difference: 0.107 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 161 Average Difference: -0.085 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.416 ppm Count: 144 Average Difference: 0.476 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 157 Average Difference: -0.027 +/- 0.636 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.057 2.719 RESID 2 (V): HA 4.775 4.775 4.738 0.037 RESID 2 (V): CA 61.024 61.024 61.249 -0.225 RESID 2 (V): CB 35.131 35.131 34.396 0.735 RESID 2 (V): H 8.961 8.961 8.946 0.015 RESID 3 (T): N 121.749 121.749 124.132 -2.383 RESID 3 (T): HA 5.053 5.053 4.921 0.132 RESID 3 (T): CA 61.176 61.176 61.611 -0.435 RESID 3 (T): CB 70.356 70.356 69.856 0.500 RESID 3 (T): H 8.912 8.912 9.160 -0.248 RESID 4 (F): N 125.726 125.726 126.586 -0.860 RESID 4 (F): HA 4.795 4.795 4.989 -0.194 RESID 4 (F): CA 54.011 54.011 54.893 -0.882 RESID 4 (F): CB 38.721 38.721 40.152 -1.431 RESID 4 (F): H 9.442 9.442 9.139 0.303 RESID 5 (H): N 125.337 125.337 123.725 1.612 RESID 5 (H): HA 5.349 5.349 5.074 0.275 RESID 5 (H): CA 54.308 54.308 54.994 -0.686 RESID 5 (H): CB 26.517 26.517 30.104 -3.587 RESID 5 (H): H 8.897 8.897 9.447 -0.550 RESID 6 (T): N 115.752 115.752 116.803 -1.051 RESID 6 (T): HA 6.126 6.126 5.122 1.004 RESID 6 (T): CA 60.220 60.220 59.172 1.048 RESID 6 (T): CB 72.515 72.515 71.505 1.010 RESID 6 (T): H 7.881 7.881 8.169 -0.288 RESID 7 (N): N 119.451 119.451 124.290 -4.839 RESID 7 (N): HA 4.575 4.575 4.562 0.013 RESID 7 (N): CA 54.493 54.493 55.002 -0.509 RESID 7 (N): CB 35.334 35.334 38.061 -2.727 RESID 7 (N): H 9.334 9.334 9.041 0.293 RESID 8 (H): N 118.490 118.490 116.861 1.629 RESID 8 (H): HA 4.491 4.491 4.778 -0.287 RESID 8 (H): CA 56.790 56.790 56.907 -0.117 RESID 8 (H): CB 32.634 32.634 31.407 1.227 RESID 8 (H): H 8.663 8.663 7.611 1.052 RESID 9 (G): N 108.550 108.550 106.536 2.014 RESID 9 (G): CA 43.600 43.600 44.547 -0.947 RESID 9 (G): H 7.320 7.320 7.635 -0.315 RESID 10 (D): N 123.900 123.900 121.699 2.201 RESID 10 (D): HA 5.620 5.620 5.294 0.326 RESID 10 (D): CA 54.310 54.310 54.610 -0.300 RESID 10 (D): CB 41.500 41.500 41.876 -0.376 RESID 10 (D): H 8.857 8.857 8.499 0.358 RESID 11 (I): N 121.150 121.150 123.187 -2.037 RESID 11 (I): HA 4.336 4.336 4.557 -0.221 RESID 11 (I): CA 61.276 61.276 60.096 1.180 RESID 11 (I): CB 41.659 41.659 42.148 -0.489 RESID 11 (I): H 8.638 8.638 8.772 -0.134 RESID 12 (V): N 129.487 129.487 124.701 4.786 RESID 12 (V): HA 4.531 4.531 4.756 -0.225 RESID 12 (V): CA 62.310 62.310 60.516 1.794 RESID 12 (V): CB 32.242 32.242 34.413 -2.171 RESID 12 (V): H 8.771 8.771 8.901 -0.130 RESID 13 (I): N 127.702 127.702 125.979 1.723 RESID 13 (I): HA 4.670 4.670 4.708 -0.038 RESID 13 (I): CA 59.738 59.738 59.658 0.080 RESID 13 (I): CB 41.559 41.559 41.938 -0.379 RESID 13 (I): H 9.527 9.527 9.015 0.512 RESID 14 (K): N 126.574 126.574 126.343 0.231 RESID 14 (K): HA 4.777 4.777 4.607 0.170 RESID 14 (K): CA 53.843 53.843 54.371 -0.528 RESID 14 (K): CB 35.500 35.500 34.868 0.632 RESID 14 (K): H 8.684 8.684 8.696 -0.012 RESID 15 (T): N 113.811 113.811 117.384 -3.573 RESID 15 (T): HA 4.130 4.130 4.225 -0.095 RESID 15 (T): CA 59.806 59.806 60.536 -0.730 RESID 15 (T): CB 69.319 69.319 69.630 -0.311 RESID 15 (T): H 8.343 8.343 8.367 -0.024 RESID 16 (F): N 122.611 122.611 123.859 -1.248 RESID 16 (F): HA 5.275 5.275 4.788 0.487 RESID 16 (F): CA 53.290 53.290 54.730 -1.440 RESID 16 (F): CB 36.370 36.370 36.751 -0.381 RESID 16 (F): H 8.315 8.315 8.857 -0.542 RESID 17 (D): N 120.182 120.182 122.993 -2.811 RESID 17 (D): HA 3.762 3.762 4.559 -0.797 RESID 17 (D): CA 57.958 57.958 57.542 0.416 RESID 17 (D): CB 38.949 38.949 40.974 -2.025 RESID 17 (D): H 9.106 9.106 8.144 0.962 RESID 18 (D): N 111.686 111.686 118.523 -6.837 RESID 18 (D): HA 4.375 4.375 4.517 -0.142 RESID 18 (D): CA 55.023 55.023 56.698 -1.675 RESID 18 (D): CB 39.763 39.763 40.634 -0.871 RESID 18 (D): H 8.584 8.584 8.739 -0.155 RESID 19 (K): N 118.003 118.003 116.538 1.465 RESID 19 (K): HA 4.436 4.436 4.391 0.045 RESID 19 (K): CA 55.387 55.387 56.446 -1.059 RESID 19 (K): CB 33.867 33.867 33.416 0.451 RESID 19 (K): H 7.333 7.333 7.989 -0.656 RESID 20 (A): N 123.657 123.657 121.801 1.856 RESID 20 (A): HA 4.618 4.618 5.038 -0.420 RESID 20 (A): CA 50.117 50.117 50.796 -0.679 RESID 20 (A): CB 18.235 18.235 18.977 -0.743 RESID 20 (A): H 7.560 7.560 8.222 -0.662 RESID 21 (P): HA 4.424 4.424 4.296 0.128 RESID 21 (P): CA 66.277 66.277 65.635 0.642 RESID 21 (P): CB 31.508 31.508 31.820 -0.312 RESID 22 (E): N 122.557 122.557 118.740 3.817 RESID 22 (E): HA 4.012 4.012 4.177 -0.165 RESID 22 (E): CA 59.624 59.624 59.114 0.510 RESID 22 (E): CB 28.480 28.480 29.070 -0.590 RESID 22 (E): H 9.855 9.855 8.138 1.717 RESID 23 (T): N 122.201 122.201 118.297 3.904 RESID 23 (T): HA 3.584 3.584 4.026 -0.442 RESID 23 (T): CA 66.554 66.554 67.155 -0.601 RESID 23 (T): CB 67.614 67.614 68.915 -1.301 RESID 23 (T): H 9.390 9.390 8.865 0.525 RESID 24 (V): N 125.111 125.111 121.327 3.784 RESID 24 (V): HA 3.485 3.485 3.757 -0.272 RESID 24 (V): CA 68.307 68.307 66.751 1.556 RESID 24 (V): CB 30.889 30.889 31.087 -0.198 RESID 24 (V): H 9.359 9.359 8.474 0.885 RESID 25 (K): N 121.050 121.050 120.642 0.408 RESID 25 (K): HA 3.868 3.868 3.972 -0.104 RESID 25 (K): CA 60.239 60.239 59.523 0.716 RESID 25 (K): CB 31.697 31.697 31.917 -0.220 RESID 25 (K): H 7.686 7.686 8.576 -0.890 RESID 26 (N): N 116.337 116.337 117.623 -1.286 RESID 26 (N): HA 4.056 4.056 4.466 -0.410 RESID 26 (N): CA 56.559 56.559 56.064 0.495 RESID 26 (N): CB 40.692 40.692 38.451 2.241 RESID 26 (N): H 7.535 7.535 7.915 -0.380 RESID 27 (F): N 119.858 119.858 121.736 -1.878 RESID 27 (F): HA 4.539 4.539 4.422 0.117 RESID 27 (F): CA 60.933 60.933 61.938 -1.004 RESID 27 (F): CB 39.831 39.831 39.179 0.652 RESID 27 (F): H 7.867 7.867 8.122 -0.255 RESID 28 (L): N 120.761 120.761 119.870 0.891 RESID 28 (L): HA 3.743 3.743 3.909 -0.166 RESID 28 (L): CA 57.868 57.868 58.210 -0.342 RESID 28 (L): CB 41.254 41.254 41.441 -0.187 RESID 28 (L): H 9.377 9.377 8.751 0.626 RESID 29 (D): N 121.607 121.607 119.323 2.284 RESID 29 (D): HA 4.295 4.295 4.328 -0.033 RESID 29 (D): CA 57.829 57.829 57.639 0.190 RESID 29 (D): CB 39.026 39.026 40.434 -1.408 RESID 29 (D): H 8.374 8.374 8.545 -0.171 RESID 30 (Y): N 118.959 118.959 119.580 -0.621 RESID 30 (Y): HA 4.005 4.005 4.309 -0.304 RESID 30 (Y): CA 61.747 61.747 61.828 -0.081 RESID 30 (Y): CB 37.739 37.739 38.284 -0.545 RESID 30 (Y): H 7.287 7.287 7.631 -0.344 RESID 31 (C): N 116.202 116.202 118.740 -2.538 RESID 31 (C): HA 4.034 4.034 4.307 -0.273 RESID 31 (C): CA 64.403 64.403 63.457 0.946 RESID 31 (C): CB 27.221 27.221 27.462 -0.241 RESID 31 (C): H 8.336 8.336 8.160 0.176 RESID 32 (R): N 121.949 121.949 121.169 0.780 RESID 32 (R): HA 3.862 3.862 4.127 -0.265 RESID 32 (R): CA 59.719 59.719 58.982 0.737 RESID 32 (R): CB 30.374 30.374 30.096 0.278 RESID 32 (R): H 9.077 9.077 8.344 0.733 RESID 33 (E): N 116.667 116.667 116.215 0.452 RESID 33 (E): HA 4.187 4.187 4.295 -0.108 RESID 33 (E): CA 56.448 56.448 56.531 -0.082 RESID 33 (E): CB 29.258 29.258 29.609 -0.351 RESID 33 (E): H 7.920 7.920 7.782 0.138 RESID 34 (G): N 107.273 107.273 106.601 0.672 RESID 34 (G): CA 45.398 45.398 45.151 0.247 RESID 34 (G): H 7.533 7.533 7.937 -0.404 RESID 35 (F): N 122.134 122.134 122.051 0.083 RESID 35 (F): HA 3.665 3.665 4.267 -0.602 RESID 35 (F): CA 61.605 61.605 60.237 1.368 RESID 35 (F): CB 40.070 40.070 39.237 0.833 RESID 35 (F): H 8.129 8.129 8.410 -0.281 RESID 36 (Y): N 111.250 111.250 114.000 -2.750 RESID 36 (Y): HA 4.324 4.324 4.279 0.045 RESID 36 (Y): CA 57.678 57.678 59.896 -2.218 RESID 36 (Y): CB 37.460 37.460 38.112 -0.652 RESID 36 (Y): H 7.355 7.355 8.363 -1.008 RESID 37 (N): N 121.890 121.890 117.336 4.554 RESID 37 (N): HA 3.825 3.825 4.649 -0.824 RESID 37 (N): CA 54.179 54.179 55.086 -0.907 RESID 37 (N): CB 35.855 35.855 38.524 -2.669 RESID 37 (N): H 7.106 7.106 7.742 -0.636 RESID 38 (N): N 121.572 121.572 117.058 4.514 RESID 38 (N): HA 4.048 4.048 5.058 -1.010 RESID 38 (N): CA 54.720 54.720 52.380 2.340 RESID 38 (N): CB 38.538 38.538 39.446 -0.908 RESID 38 (N): H 9.235 9.235 7.818 1.417 RESID 39 (T): N 104.540 104.540 111.341 -6.801 RESID 39 (T): HA 5.006 5.006 5.330 -0.324 RESID 39 (T): CA 59.979 59.979 59.955 0.024 RESID 39 (T): CB 72.789 72.789 71.791 0.998 RESID 39 (T): H 7.328 7.328 7.670 -0.342 RESID 40 (I): N 108.904 108.904 113.915 -5.011 RESID 40 (I): HA 5.669 5.669 4.960 0.709 RESID 40 (I): CA 58.800 58.800 58.552 0.248 RESID 40 (I): CB 39.724 39.724 42.037 -2.313 RESID 40 (I): H 7.943 7.943 8.290 -0.347 RESID 41 (F): N 122.068 122.068 121.392 0.676 RESID 41 (F): HA 4.960 4.960 4.919 0.041 RESID 41 (F): CA 58.817 58.817 57.456 1.361 RESID 41 (F): CB 37.410 37.410 38.642 -1.232 RESID 41 (F): H 8.289 8.289 8.749 -0.460 RESID 42 (H): N 121.477 121.477 119.296 2.181 RESID 42 (H): HA 4.276 4.276 4.574 -0.298 RESID 42 (H): CA 56.598 56.598 55.923 0.675 RESID 42 (H): CB 31.663 31.663 30.075 1.588 RESID 42 (H): H 7.862 7.862 7.961 -0.099 RESID 43 (R): N 123.403 123.403 117.836 5.567 RESID 43 (R): HA 4.616 4.616 5.074 -0.458 RESID 43 (R): CA 55.318 55.318 54.210 1.108 RESID 43 (R): CB 32.275 32.275 33.699 -1.424 RESID 43 (R): H 6.933 6.933 7.181 -0.248 RESID 44 (V): N 129.359 129.359 122.661 6.698 RESID 44 (V): HA 4.140 4.140 4.318 -0.178 RESID 44 (V): CA 62.374 62.374 61.260 1.114 RESID 44 (V): CB 35.191 35.191 34.452 0.739 RESID 44 (V): H 9.023 9.023 8.242 0.781 RESID 45 (I): N 126.532 126.532 124.975 1.557 RESID 45 (I): HA 4.236 4.236 4.441 -0.205 RESID 45 (I): CA 60.464 60.464 59.564 0.900 RESID 45 (I): CB 39.950 39.950 42.102 -2.152 RESID 45 (I): H 8.243 8.243 8.300 -0.057 RESID 46 (N): N 128.015 128.015 126.788 1.227 RESID 46 (N): HA 4.161 4.161 4.690 -0.529 RESID 46 (N): CA 54.341 54.341 54.780 -0.439 RESID 46 (N): CB 36.674 36.674 38.673 -1.999 RESID 46 (N): H 9.127 9.127 8.771 0.356 RESID 47 (G): N 110.314 110.314 108.675 1.639 RESID 47 (G): CA 45.630 45.630 45.694 -0.064 RESID 47 (G): H 7.542 7.542 8.891 -1.349 RESID 48 (F): N 116.701 116.701 118.929 -2.228 RESID 48 (F): HA 5.142 5.142 4.829 0.313 RESID 48 (F): CA 57.500 57.500 56.106 1.394 RESID 48 (F): CB 38.328 38.328 41.050 -2.722 RESID 48 (F): H 7.800 7.800 7.531 0.269 RESID 49 (M): N 117.710 117.710 117.644 0.066 RESID 49 (M): HA 5.027 5.027 4.592 0.435 RESID 49 (M): CA 55.009 55.009 53.288 1.721 RESID 49 (M): CB 35.120 35.120 33.448 1.672 RESID 49 (M): H 8.363 8.363 7.004 1.359 RESID 50 (I): N 110.774 110.774 113.391 -2.617 RESID 50 (I): HA 4.867 4.867 4.722 0.145 RESID 50 (I): CA 59.735 59.735 59.457 0.278 RESID 50 (I): CB 40.261 40.261 40.407 -0.146 RESID 50 (I): H 7.749 7.749 7.666 0.083 RESID 51 (Q): N 127.997 127.997 125.268 2.729 RESID 51 (Q): HA 5.201 5.201 4.789 0.412 RESID 51 (Q): CA 54.052 54.052 54.345 -0.293 RESID 51 (Q): CB 31.684 31.684 31.988 -0.304 RESID 51 (Q): H 9.198 9.198 8.043 1.155 RESID 52 (G): N 111.413 111.413 107.808 3.605 RESID 52 (G): CA 45.293 45.293 44.065 1.228 RESID 52 (G): H 8.037 8.037 8.460 -0.423 RESID 53 (G): N 106.177 106.177 107.031 -0.854 RESID 53 (G): CA 46.077 46.077 45.915 0.162 RESID 53 (G): H 8.334 8.334 8.144 0.190 RESID 54 (G): N 129.939 129.939 106.039 23.900 RESID 54 (G): CA 44.412 44.412 44.304 0.108 RESID 54 (G): H 9.068 9.068 7.552 1.516 RESID 55 (F): N 121.195 121.195 116.528 4.667 RESID 55 (F): HA 4.887 4.887 4.979 -0.092 RESID 55 (F): CA 56.698 56.698 56.242 0.456 RESID 55 (F): CB 41.846 41.846 42.602 -0.756 RESID 55 (F): H 9.329 9.329 7.153 2.176 RESID 56 (E): N 120.126 120.126 119.758 0.368 RESID 56 (E): HA 4.848 4.848 5.036 -0.188 RESID 56 (E): CA 54.199 54.199 53.511 0.688 RESID 56 (E): CB 29.452 29.452 30.044 -0.592 RESID 56 (E): H 8.531 8.531 8.390 0.141 RESID 57 (P): HA 3.990 3.990 4.303 -0.313 RESID 57 (P): CA 64.863 64.863 64.457 0.406 RESID 57 (P): CB 30.868 30.868 31.627 -0.759 RESID 58 (G): N 113.477 113.477 105.181 8.296 RESID 58 (G): CA 44.366 44.366 44.215 0.151 RESID 58 (G): H 9.454 9.454 8.054 1.400 RESID 59 (M): N 114.007 114.007 116.115 -2.108 RESID 59 (M): HA 3.946 3.946 3.810 0.136 RESID 59 (M): CA 54.650 54.650 55.367 -0.717 RESID 59 (M): CB 25.875 25.875 28.906 -3.031 RESID 59 (M): H 8.027 8.027 7.844 0.183 RESID 60 (K): N 120.420 120.420 120.250 0.170 RESID 60 (K): HA 4.466 4.466 4.562 -0.096 RESID 60 (K): CA 54.958 54.958 55.339 -0.381 RESID 60 (K): CB 32.310 32.310 33.353 -1.043 RESID 60 (K): H 6.996 6.996 7.553 -0.557 RESID 61 (Q): N 130.250 130.250 126.320 3.930 RESID 61 (Q): HA 3.386 3.386 4.170 -0.784 RESID 61 (Q): CA 56.779 56.779 56.265 0.514 RESID 61 (Q): CB 28.441 28.441 29.397 -0.956 RESID 61 (Q): H 8.965 8.965 8.804 0.161 RESID 62 (K): N 126.196 126.196 125.520 0.676 RESID 62 (K): HA 4.130 4.130 4.226 -0.096 RESID 62 (K): CA 56.690 56.690 55.928 0.762 RESID 62 (K): CB 32.772 32.772 32.504 0.268 RESID 62 (K): H 7.323 7.323 8.002 -0.679 RESID 63 (A): N 127.588 127.588 126.200 1.388 RESID 63 (A): HA 4.284 4.284 4.422 -0.138 RESID 63 (A): CA 52.645 52.645 51.527 1.118 RESID 63 (A): CB 18.373 18.373 17.312 1.061 RESID 63 (A): H 8.458 8.458 8.672 -0.214 RESID 64 (T): N 111.370 111.370 114.226 -2.856 RESID 64 (T): HA 4.550 4.550 4.222 0.328 RESID 64 (T): CA 60.554 60.554 62.198 -1.644 RESID 64 (T): CB 71.700 71.700 69.380 2.320 RESID 64 (T): H 8.122 8.122 7.808 0.314 RESID 65 (K): N 118.451 118.451 125.539 -7.088 RESID 65 (K): HA 4.419 4.419 4.524 -0.105 RESID 65 (K): CA 55.346 55.346 55.077 0.269 RESID 65 (K): CB 32.482 32.482 35.281 -2.799 RESID 65 (K): H 7.879 7.879 8.153 -0.274 RESID 66 (E): N 118.805 118.805 119.699 -0.894 RESID 66 (E): HA 4.157 4.157 4.151 0.006 RESID 66 (E): CA 55.882 55.882 56.555 -0.673 RESID 66 (E): CB 28.350 28.350 27.872 0.478 RESID 66 (E): H 7.872 7.872 8.733 -0.861 RESID 67 (P): HA 4.854 4.854 4.396 0.458 RESID 67 (P): CA 62.155 62.155 63.453 -1.298 RESID 67 (P): CB 32.690 32.690 32.208 0.482 RESID 68 (I): N 112.686 112.686 118.923 -6.237 RESID 68 (I): HA 4.437 4.437 4.530 -0.093 RESID 68 (I): CA 58.971 58.971 59.103 -0.132 RESID 68 (I): CB 41.525 41.525 41.593 -0.068 RESID 68 (I): H 8.235 8.235 7.821 0.414 RESID 69 (K): N 121.199 121.199 122.170 -0.971 RESID 69 (K): HA 3.941 3.941 4.597 -0.656 RESID 69 (K): CA 55.060 55.060 54.967 0.093 RESID 69 (K): CB 32.140 32.140 32.882 -0.742 RESID 69 (K): H 7.849 7.849 8.307 -0.458 RESID 70 (N): N 126.585 126.585 120.169 6.416 RESID 70 (N): HA 4.222 4.222 4.670 -0.448 RESID 70 (N): CA 53.328 53.328 53.746 -0.418 RESID 70 (N): CB 37.137 37.137 38.579 -1.442 RESID 70 (N): H 10.816 10.816 8.984 1.832 RESID 71 (E): N 126.223 126.223 123.642 2.581 RESID 71 (E): HA 4.653 4.653 4.934 -0.281 RESID 71 (E): CA 55.597 55.597 56.474 -0.877 RESID 71 (E): CB 29.780 29.780 29.836 -0.056 RESID 71 (E): H 8.202 8.202 8.779 -0.577 RESID 72 (A): N 120.736 120.736 123.375 -2.639 RESID 72 (A): HA 4.232 4.232 4.144 0.088 RESID 72 (A): CA 55.120 55.120 54.975 0.145 RESID 72 (A): CB 18.506 18.506 18.999 -0.493 RESID 72 (A): H 9.149 9.149 8.513 0.636 RESID 73 (N): N 114.744 114.744 115.441 -0.697 RESID 73 (N): HA 3.181 3.181 2.778 0.403 RESID 73 (N): CA 52.331 52.331 54.088 -1.757 RESID 73 (N): CB 34.676 34.676 36.756 -2.080 RESID 73 (N): H 7.892 7.892 8.581 -0.689 RESID 74 (N): N 119.796 119.796 117.799 1.997 RESID 74 (N): HA 4.379 4.379 4.575 -0.196 RESID 74 (N): CA 52.767 52.767 53.838 -1.071 RESID 74 (N): CB 38.415 38.415 38.786 -0.371 RESID 74 (N): H 8.408 8.408 7.374 1.034 RESID 75 (G): N 108.891 108.891 107.673 1.218 RESID 75 (G): CA 45.627 45.627 45.121 0.506 RESID 75 (G): H 7.971 7.971 7.711 0.260 RESID 76 (L): N 120.602 120.602 120.690 -0.088 RESID 76 (L): HA 4.311 4.311 4.306 0.005 RESID 76 (L): CA 54.599 54.599 55.100 -0.501 RESID 76 (L): CB 41.088 41.088 42.694 -1.607 RESID 76 (L): H 7.734 7.734 7.416 0.318 RESID 77 (K): N 121.982 121.982 119.057 2.925 RESID 77 (K): HA 4.450 4.450 4.804 -0.354 RESID 77 (K): CA 55.001 55.001 54.816 0.185 RESID 77 (K): CB 34.700 34.700 35.793 -1.093 RESID 77 (K): H 8.161 8.161 8.227 -0.066 RESID 78 (N): N 124.764 124.764 122.653 2.111 RESID 78 (N): HA 4.667 4.667 5.009 -0.342 RESID 78 (N): CA 54.314 54.314 53.335 0.979 RESID 78 (N): CB 37.130 37.130 39.245 -2.115 RESID 78 (N): H 9.564 9.564 9.337 0.227 RESID 79 (T): N 114.955 114.955 114.285 0.670 RESID 79 (T): HA 4.263 4.263 4.872 -0.609 RESID 79 (T): CA 60.774 60.774 60.239 0.535 RESID 79 (T): CB 70.347 70.347 71.893 -1.546 RESID 79 (T): H 8.190 8.190 8.506 -0.316 RESID 80 (R): N 124.080 124.080 121.665 2.415 RESID 80 (R): HA 3.203 3.203 3.988 -0.785 RESID 80 (R): CA 58.487 58.487 57.338 1.149 RESID 80 (R): CB 28.909 28.909 29.356 -0.447 RESID 80 (R): H 9.203 9.203 9.304 -0.101 RESID 81 (G): N 115.741 115.741 114.233 1.508 RESID 81 (G): CA 45.071 45.071 45.053 0.018 RESID 81 (G): H 8.976 8.976 9.204 -0.228 RESID 82 (T): N 110.362 110.362 110.977 -0.615 RESID 82 (T): HA 4.623 4.623 4.652 -0.029 RESID 82 (T): CA 61.694 61.694 59.590 2.104 RESID 82 (T): CB 72.230 72.230 71.577 0.653 RESID 82 (T): H 8.070 8.070 7.437 0.633 RESID 83 (L): N 121.341 121.341 122.266 -0.925 RESID 83 (L): HA 5.219 5.219 5.363 -0.144 RESID 83 (L): CA 54.350 54.350 53.886 0.464 RESID 83 (L): CB 43.519 43.519 46.044 -2.525 RESID 83 (L): H 7.918 7.918 8.266 -0.348 RESID 84 (A): N 121.663 121.663 123.544 -1.881 RESID 84 (A): HA 5.517 5.517 5.266 0.251 RESID 84 (A): CA 49.069 49.069 49.751 -0.682 RESID 84 (A): CB 23.985 23.985 22.634 1.351 RESID 84 (A): H 8.053 8.053 7.954 0.099 RESID 85 (M): N 115.338 115.338 118.487 -3.149 RESID 85 (M): HA 5.241 5.241 4.748 0.493 RESID 85 (M): CA 52.707 52.707 53.097 -0.390 RESID 85 (M): CB 29.801 29.801 32.478 -2.677 RESID 85 (M): H 7.539 7.539 8.176 -0.637 RESID 86 (A): N 126.558 126.558 128.060 -1.502 RESID 86 (A): HA 4.683 4.683 4.808 -0.125 RESID 86 (A): CA 51.207 51.207 51.291 -0.084 RESID 86 (A): CB 19.416 19.416 19.731 -0.315 RESID 86 (A): H 8.287 8.287 8.718 -0.431 RESID 87 (R): N 113.623 113.623 123.542 -9.919 RESID 87 (R): HA 4.634 4.634 4.472 0.162 RESID 87 (R): CA 55.768 55.768 56.287 -0.519 RESID 87 (R): CB 29.722 29.722 30.764 -1.042 RESID 87 (R): H 8.031 8.031 8.722 -0.691 RESID 88 (T): N 111.627 111.627 115.863 -4.236 RESID 88 (T): HA 4.624 4.624 4.270 0.354 RESID 88 (T): CA 60.554 60.554 65.396 -4.842 RESID 88 (T): CB 68.430 68.430 69.570 -1.140 RESID 88 (T): H 7.892 7.892 8.528 -0.636 RESID 89 (Q): N 117.361 117.361 117.534 -0.173 RESID 89 (Q): HA 3.851 3.851 4.420 -0.569 RESID 89 (Q): CA 58.911 58.911 56.691 2.220 RESID 89 (Q): CB 28.370 28.370 29.959 -1.589 RESID 89 (Q): H 8.188 8.188 8.300 -0.112 RESID 90 (A): N 122.998 122.998 124.460 -1.462 RESID 90 (A): HA 4.345 4.345 4.541 -0.196 RESID 90 (A): CA 49.726 49.726 50.076 -0.350 RESID 90 (A): CB 17.174 17.174 18.038 -0.864 RESID 90 (A): H 7.962 7.962 8.263 -0.301 RESID 91 (P): HA 3.468 3.468 3.895 -0.427 RESID 91 (P): CA 65.437 65.437 64.403 1.034 RESID 91 (P): CB 29.969 29.969 31.255 -1.286 RESID 92 (H): N 118.470 118.470 116.844 1.626 RESID 92 (H): HA 4.824 4.824 4.795 0.029 RESID 92 (H): CA 54.201 54.201 55.870 -1.669 RESID 92 (H): CB 28.309 28.309 28.214 0.095 RESID 92 (H): H 7.977 7.977 8.131 -0.154 RESID 93 (S): N 108.425 108.425 114.099 -5.674 RESID 93 (S): HA 4.380 4.380 4.613 -0.233 RESID 93 (S): CA 57.696 57.696 58.156 -0.460 RESID 93 (S): CB 65.924 65.924 63.924 2.000 RESID 93 (S): H 6.374 6.374 7.479 -1.105 RESID 94 (A): N 130.109 130.109 126.397 3.712 RESID 94 (A): HA 4.276 4.276 4.548 -0.272 RESID 94 (A): CA 54.173 54.173 51.517 2.656 RESID 94 (A): CB 20.366 20.366 17.716 2.650 RESID 94 (A): H 8.543 8.543 7.606 0.937 RESID 95 (T): N 110.794 110.794 113.997 -3.203 RESID 95 (T): HA 4.722 4.722 4.155 0.567 RESID 95 (T): CA 59.725 59.725 64.345 -4.620 RESID 95 (T): CB 70.157 70.157 69.448 0.709 RESID 95 (T): H 8.925 8.925 7.856 1.069 RESID 96 (A): N 121.615 121.615 122.331 -0.716 RESID 96 (A): HA 4.427 4.427 4.812 -0.385 RESID 96 (A): CA 51.536 51.536 51.800 -0.264 RESID 96 (A): CB 23.216 23.216 19.017 4.199 RESID 96 (A): H 7.954 7.954 8.462 -0.508 RESID 97 (Q): N 115.548 115.548 117.277 -1.729 RESID 97 (Q): HA 4.629 4.629 5.042 -0.413 RESID 97 (Q): CA 57.388 57.388 54.792 2.596 RESID 97 (Q): CB 30.757 30.757 32.886 -2.129 RESID 97 (Q): H 7.866 7.866 7.828 0.038 RESID 98 (F): N 117.593 117.593 118.090 -0.497 RESID 98 (F): HA 5.788 5.788 5.651 0.137 RESID 98 (F): CA 54.655 54.655 56.158 -1.504 RESID 98 (F): CB 43.225 43.225 43.300 -0.075 RESID 98 (F): H 7.623 7.623 8.779 -1.156 RESID 99 (F): N 116.226 116.226 114.349 1.877 RESID 99 (F): HA 5.732 5.732 5.213 0.519 RESID 99 (F): CA 55.049 55.049 55.745 -0.696 RESID 99 (F): CB 44.020 44.020 42.132 1.888 RESID 99 (F): H 9.518 9.518 8.662 0.856 RESID 100 (I): N 117.687 117.687 120.502 -2.815 RESID 100 (I): HA 4.827 4.827 4.816 0.011 RESID 100 (I): CA 59.349 59.349 60.221 -0.872 RESID 100 (I): CB 39.669 39.669 39.735 -0.066 RESID 100 (I): H 9.136 9.136 8.881 0.255 RESID 101 (N): N 126.524 126.524 128.060 -1.536 RESID 101 (N): HA 4.459 4.459 4.802 -0.343 RESID 101 (N): CA 55.733 55.733 53.253 2.480 RESID 101 (N): CB 39.926 39.926 38.188 1.738 RESID 101 (N): H 8.877 8.877 9.267 -0.390 RESID 102 (V): N 117.660 117.660 122.441 -4.781 RESID 102 (V): HA 4.411 4.411 3.936 0.475 RESID 102 (V): CA 61.907 61.907 62.999 -1.093 RESID 102 (V): CB 30.370 30.370 32.505 -2.135 RESID 102 (V): H 7.700 7.700 7.975 -0.275 RESID 103 (V): N 116.637 116.637 112.073 4.564 RESID 103 (V): HA 4.353 4.353 4.405 -0.052 RESID 103 (V): CA 59.659 59.659 59.285 0.374 RESID 103 (V): CB 35.510 35.510 34.637 0.873 RESID 103 (V): H 7.753 7.753 7.136 0.617 RESID 104 (D): N 118.510 118.510 121.776 -3.266 RESID 104 (D): HA 4.255 4.255 4.679 -0.424 RESID 104 (D): CA 55.500 55.500 54.733 0.767 RESID 104 (D): CB 39.088 39.088 41.131 -2.043 RESID 104 (D): H 8.171 8.171 8.418 -0.247 RESID 105 (N): N 128.132 128.132 123.497 4.635 RESID 105 (N): HA 5.079 5.079 4.815 0.264 RESID 105 (N): CA 51.529 51.529 52.066 -0.537 RESID 105 (N): CB 39.135 39.135 39.023 0.112 RESID 105 (N): H 8.352 8.352 8.126 0.226 RESID 106 (D): N 121.636 121.636 122.729 -1.093 RESID 106 (D): HA 4.271 4.271 4.294 -0.023 RESID 106 (D): CA 56.787 56.787 57.014 -0.227 RESID 106 (D): CB 39.805 39.805 40.915 -1.110 RESID 106 (D): H 8.203 8.203 8.757 -0.554 RESID 107 (F): N 114.525 114.525 115.050 -0.525 RESID 107 (F): HA 4.498 4.498 4.446 0.052 RESID 107 (F): CA 57.395 57.395 59.089 -1.694 RESID 107 (F): CB 36.780 36.780 37.998 -1.218 RESID 107 (F): H 7.388 7.388 7.751 -0.363 RESID 108 (L): N 121.576 121.576 118.404 3.172 RESID 108 (L): HA 4.466 4.466 4.534 -0.068 RESID 108 (L): CA 54.478 54.478 55.353 -0.875 RESID 108 (L): CB 42.099 42.099 41.284 0.815 RESID 108 (L): H 7.163 7.163 7.335 -0.172 RESID 109 (N): N 116.121 116.121 117.928 -1.807 RESID 109 (N): HA 5.149 5.149 4.980 0.169 RESID 109 (N): CA 52.970 52.970 52.909 0.061 RESID 109 (N): CB 38.119 38.119 39.293 -1.174 RESID 109 (N): H 7.312 7.312 7.882 -0.570 RESID 110 (F): N 124.182 124.182 119.862 4.320 RESID 110 (F): HA 4.252 4.252 4.765 -0.513 RESID 110 (F): CA 59.055 59.055 59.241 -0.186 RESID 110 (F): CB 39.793 39.793 40.120 -0.327 RESID 110 (F): H 8.825 8.825 8.916 -0.091 RESID 111 (S): N 122.136 122.136 121.176 0.960 RESID 111 (S): HA 4.179 4.179 4.350 -0.171 RESID 111 (S): CA 57.521 57.521 57.811 -0.290 RESID 111 (S): CB 64.617 64.617 64.166 0.451 RESID 111 (S): H 9.456 9.456 8.278 1.178 RESID 112 (G): N 110.435 110.435 107.886 2.549 RESID 112 (G): CA 45.378 45.378 44.881 0.497 RESID 112 (G): H 5.514 5.514 6.899 -1.385 RESID 113 (E): N 118.926 118.926 118.299 0.627 RESID 113 (E): HA 2.647 2.647 3.622 -0.975 RESID 113 (E): CA 54.970 54.970 57.436 -2.466 RESID 113 (E): CB 26.663 26.663 29.056 -2.393 RESID 113 (E): H 7.862 7.862 8.061 -0.199 RESID 114 (S): N 119.323 119.323 114.257 5.066 RESID 114 (S): HA 4.625 4.625 4.795 -0.170 RESID 114 (S): CA 56.279 56.279 57.135 -0.856 RESID 114 (S): H 7.621 7.621 7.950 -0.330 RESID 115 (L): N 122.373 122.373 126.514 -4.141 RESID 115 (L): HA 4.117 4.117 3.879 0.238 RESID 115 (L): CA 58.960 58.960 58.195 0.765 RESID 115 (L): CB 41.125 41.125 41.767 -0.642 RESID 115 (L): H 8.745 8.745 9.093 -0.348 RESID 116 (Q): N 114.490 114.490 115.805 -1.315 RESID 116 (Q): HA 4.262 4.262 4.291 -0.029 RESID 116 (Q): CA 57.127 57.127 56.676 0.451 RESID 116 (Q): CB 28.197 28.197 28.253 -0.056 RESID 116 (Q): H 8.292 8.292 8.503 -0.211 RESID 117 (G): N 109.729 109.729 108.255 1.474 RESID 117 (G): CA 45.541 45.541 45.200 0.341 RESID 117 (G): H 7.832 7.832 8.363 -0.531 RESID 118 (W): N 123.807 123.807 123.667 0.140 RESID 118 (W): HA 4.314 4.314 4.875 -0.561 RESID 118 (W): CA 62.294 62.294 53.721 8.573 RESID 118 (W): CB 30.167 30.167 27.899 2.268 RESID 118 (W): H 7.801 7.801 7.912 -0.111 RESID 119 (G): N 124.815 124.815 112.337 12.478 RESID 119 (G): CA 45.319 45.319 45.145 0.174 RESID 119 (G): H 7.438 7.438 8.692 -1.254 RESID 120 (Y): N 119.720 119.720 118.467 1.253 RESID 120 (Y): HA 5.202 5.202 5.023 0.179 RESID 120 (Y): CA 57.319 57.319 56.928 0.391 RESID 120 (Y): CB 39.739 39.739 42.115 -2.376 RESID 120 (Y): H 8.281 8.281 8.463 -0.182 RESID 121 (C): N 126.117 126.117 122.748 3.369 RESID 121 (C): HA 4.239 4.239 4.651 -0.412 RESID 121 (C): CA 59.697 59.697 58.666 1.031 RESID 121 (C): CB 28.010 28.010 28.330 -0.320 RESID 121 (C): H 9.818 9.818 9.109 0.709 RESID 122 (V): N 106.168 106.168 130.481 -24.313 RESID 122 (V): HA 4.563 4.563 4.261 0.302 RESID 122 (V): CA 62.650 62.650 62.996 -0.346 RESID 122 (V): CB 31.479 31.479 30.700 0.779 RESID 122 (V): H 9.382 9.382 8.902 0.480 RESID 123 (F): N 118.398 118.398 124.009 -5.611 RESID 123 (F): HA 4.861 4.861 4.595 0.266 RESID 123 (F): CA 54.939 54.939 57.919 -2.979 RESID 123 (F): CB 41.640 41.640 39.394 2.246 RESID 123 (F): H 7.842 7.842 7.935 -0.093 RESID 124 (A): N 124.412 124.412 118.317 6.095 RESID 124 (A): HA 3.650 3.650 3.612 0.038 RESID 124 (A): CA 50.759 50.759 50.544 0.215 RESID 124 (A): CB 22.635 22.635 20.646 1.989 RESID 124 (A): H 7.327 7.327 6.912 0.415 RESID 125 (E): N 115.272 115.272 117.809 -2.537 RESID 125 (E): HA 4.771 4.771 4.673 0.098 RESID 125 (E): CA 54.651 54.651 54.175 0.476 RESID 125 (E): CB 32.770 32.770 33.544 -0.774 RESID 125 (E): H 8.223 8.223 8.051 0.172 RESID 126 (V): N 123.948 123.948 121.540 2.408 RESID 126 (V): HA 3.909 3.909 3.890 0.019 RESID 126 (V): CA 63.265 63.265 63.452 -0.187 RESID 126 (V): CB 31.810 31.810 32.457 -0.647 RESID 126 (V): H 8.786 8.786 8.268 0.518 RESID 127 (V): N 123.644 123.644 126.626 -2.982 RESID 127 (V): HA 4.350 4.350 4.183 0.167 RESID 127 (V): CA 61.494 61.494 63.092 -1.598 RESID 127 (V): CB 32.482 32.482 33.091 -0.609 RESID 127 (V): H 9.096 9.096 8.929 0.167 RESID 128 (D): N 121.165 121.165 119.108 2.057 RESID 128 (D): HA 4.922 4.922 4.810 0.112 RESID 128 (D): CA 54.401 54.401 53.797 0.604 RESID 128 (D): CB 43.049 43.049 44.345 -1.296 RESID 128 (D): H 7.719 7.719 7.658 0.061 RESID 129 (G): N 110.821 110.821 108.191 2.630 RESID 129 (G): CA 45.761 45.761 45.559 0.202 RESID 129 (G): H 8.276 8.276 8.931 -0.655 RESID 130 (M): N 122.991 122.991 120.134 2.857 RESID 130 (M): HA 4.468 4.468 4.170 0.298 RESID 130 (M): CA 55.953 55.953 57.932 -1.979 RESID 130 (M): CB 28.771 28.771 31.465 -2.694 RESID 130 (M): H 8.945 8.945 8.442 0.503 RESID 131 (D): N 117.183 117.183 118.530 -1.347 RESID 131 (D): HA 4.245 4.245 4.444 -0.199 RESID 131 (D): CA 56.639 56.639 57.533 -0.894 RESID 131 (D): CB 38.678 38.678 40.291 -1.613 RESID 131 (D): H 8.924 8.924 8.728 0.196 RESID 132 (V): N 124.340 124.340 120.231 4.109 RESID 132 (V): HA 3.439 3.439 3.774 -0.335 RESID 132 (V): CA 66.015 66.015 65.796 0.219 RESID 132 (V): CB 30.781 30.781 31.797 -1.016 RESID 132 (V): H 7.222 7.222 7.617 -0.395 RESID 133 (V): N 121.730 121.730 120.511 1.219 RESID 133 (V): HA 3.018 3.018 3.443 -0.425 RESID 133 (V): CA 67.076 67.076 67.105 -0.029 RESID 133 (V): CB 30.820 30.820 31.366 -0.546 RESID 133 (V): H 7.367 7.367 8.022 -0.655 RESID 134 (D): N 117.555 117.555 117.832 -0.277 RESID 134 (D): HA 4.250 4.250 4.294 -0.044 RESID 134 (D): CA 56.263 56.263 56.941 -0.678 RESID 134 (D): CB 39.812 39.812 41.021 -1.209 RESID 134 (D): H 8.411 8.411 8.302 0.109 RESID 135 (K): N 122.646 122.646 119.537 3.109 RESID 135 (K): HA 4.001 4.001 4.138 -0.137 RESID 135 (K): CA 58.908 58.908 58.141 0.767 RESID 135 (K): CB 32.010 32.010 31.936 0.074 RESID 135 (K): H 7.418 7.418 7.352 0.066 RESID 136 (I): N 121.613 121.613 117.857 3.756 RESID 136 (I): HA 3.062 3.062 3.455 -0.393 RESID 136 (I): CA 65.307 65.307 64.648 0.659 RESID 136 (I): CB 37.299 37.299 37.870 -0.570 RESID 136 (I): H 8.075 8.075 8.331 -0.256 RESID 137 (K): N 113.499 113.499 115.103 -1.604 RESID 137 (K): HA 3.744 3.744 4.254 -0.510 RESID 137 (K): CA 57.888 57.888 56.907 0.981 RESID 137 (K): CB 31.355 31.355 32.623 -1.268 RESID 137 (K): H 7.976 7.976 7.424 0.552 RESID 138 (G): N 104.829 104.829 107.332 -2.503 RESID 138 (G): CA 44.181 44.181 44.996 -0.815 RESID 138 (G): H 6.858 6.858 7.583 -0.725 RESID 139 (V): N 116.189 116.189 117.881 -1.692 RESID 139 (V): HA 4.083 4.083 3.851 0.232 RESID 139 (V): CA 61.744 61.744 64.465 -2.721 RESID 139 (V): CB 32.850 32.850 31.893 0.957 RESID 139 (V): H 7.220 7.220 7.778 -0.558 RESID 140 (A): N 123.097 123.097 120.635 2.462 RESID 140 (A): HA 4.282 4.282 4.553 -0.271 RESID 140 (A): CA 52.850 52.850 52.256 0.594 RESID 140 (A): CB 18.372 18.372 20.071 -1.699 RESID 140 (A): H 8.262 8.262 7.845 0.417 RESID 141 (T): N 113.326 113.326 113.239 0.087 RESID 141 (T): HA 4.925 4.925 4.540 0.385 RESID 141 (T): CA 59.382 59.382 60.449 -1.067 RESID 141 (T): CB 73.286 73.286 71.304 1.982 RESID 141 (T): H 8.278 8.278 7.982 0.296 RESID 142 (G): N 107.299 107.299 109.178 -1.879 RESID 142 (G): CA 45.172 45.172 45.462 -0.290 RESID 142 (G): H 8.484 8.484 8.078 0.406 RESID 143 (R): N 120.230 120.230 121.582 -1.352 RESID 143 (R): HA 4.797 4.797 4.230 0.567 RESID 143 (R): CA 55.200 55.200 57.089 -1.889 RESID 143 (R): CB 31.351 31.351 31.101 0.250 RESID 143 (R): H 8.185 8.185 8.497 -0.312 RESID 144 (S): N 119.429 119.429 119.866 -0.437 RESID 144 (S): HA 4.466 4.466 4.717 -0.251 RESID 144 (S): CA 56.856 56.856 57.500 -0.644 RESID 144 (S): CB 63.174 63.174 65.545 -2.371 RESID 144 (S): H 8.427 8.427 8.392 0.035 RESID 145 (G): N 117.736 117.736 107.682 10.054 RESID 145 (G): CA 46.686 46.686 46.302 0.384 RESID 145 (G): H 8.902 8.902 8.848 0.054 RESID 146 (M): N 125.723 125.723 118.049 7.674 RESID 146 (M): HA 4.315 4.315 4.572 -0.257 RESID 146 (M): CA 55.431 55.431 55.654 -0.223 RESID 146 (M): H 8.827 8.827 7.478 1.349 RESID 147 (H): N 121.581 121.581 117.921 3.660 RESID 147 (H): HA 4.424 4.424 4.858 -0.434 RESID 147 (H): CA 56.075 56.075 55.417 0.658 RESID 147 (H): CB 31.593 31.593 33.015 -1.422 RESID 147 (H): H 8.010 8.010 8.123 -0.113 RESID 148 (Q): N 121.305 121.305 123.945 -2.640 RESID 148 (Q): HA 4.470 4.470 4.533 -0.063 RESID 148 (Q): CA 54.464 54.464 55.077 -0.613 RESID 148 (Q): CB 31.691 31.691 30.755 0.936 RESID 148 (Q): H 8.681 8.681 8.650 0.031 RESID 149 (D): N 117.085 117.085 118.412 -1.327 RESID 149 (D): CB 39.479 39.479 39.613 -0.134 RESID 149 (D): H 8.635 8.635 8.857 -0.222 RESID 150 (V): N 120.313 120.313 111.940 8.373 RESID 150 (V): HA 4.379 4.379 4.669 -0.290 RESID 150 (V): CA 59.168 59.168 58.253 0.915 RESID 150 (V): CB 33.080 33.080 33.420 -0.340 RESID 150 (V): H 8.470 8.470 7.604 0.866 RESID 151 (P): HA 4.414 4.414 4.705 -0.291 RESID 151 (P): CA 63.936 63.936 62.384 1.552 RESID 151 (P): CB 32.176 32.176 32.376 -0.200 RESID 152 (K): N 125.675 125.675 121.357 4.318 RESID 152 (K): HA 3.871 3.871 4.209 -0.338 RESID 152 (K): CA 58.601 58.601 57.320 1.281 RESID 152 (K): CB 31.785 31.785 32.855 -1.070 RESID 152 (K): H 8.169 8.169 8.103 0.066 RESID 153 (E): N 119.081 119.081 121.036 -1.955 RESID 153 (E): HA 4.395 4.395 4.360 0.035 RESID 153 (E): CA 54.216 54.216 56.046 -1.830 RESID 153 (E): CB 30.738 30.738 30.448 0.290 RESID 153 (E): H 7.960 7.960 8.255 -0.295 RESID 154 (D): N 121.884 121.884 121.011 0.873 RESID 154 (D): HA 4.232 4.232 4.619 -0.387 RESID 154 (D): CA 56.100 56.100 53.934 2.166 RESID 154 (D): CB 40.540 40.540 41.481 -0.941 RESID 154 (D): H 8.149 8.149 8.565 -0.416 RESID 155 (V): N 129.777 129.777 125.595 4.182 RESID 155 (V): HA 4.439 4.439 4.813 -0.374 RESID 155 (V): CA 62.311 62.311 61.809 0.502 RESID 155 (V): CB 31.469 31.469 32.352 -0.883 RESID 155 (V): H 10.043 10.043 8.927 1.116 RESID 156 (I): N 125.807 125.807 123.315 2.492 RESID 156 (I): HA 4.412 4.412 5.148 -0.736 RESID 156 (I): CA 60.685 60.685 58.636 2.049 RESID 156 (I): CB 42.914 42.914 42.436 0.478 RESID 156 (I): H 8.252 8.252 9.491 -1.239 RESID 157 (I): N 126.581 126.581 126.316 0.265 RESID 157 (I): HA 3.679 3.679 4.307 -0.628 RESID 157 (I): CA 62.505 62.505 61.924 0.581 RESID 157 (I): CB 36.372 36.372 36.560 -0.188 RESID 157 (I): H 9.168 9.168 9.055 0.113 RESID 158 (E): N 130.185 130.185 127.992 2.193 RESID 158 (E): HA 4.040 4.040 4.250 -0.210 RESID 158 (E): CA 58.906 58.906 58.631 0.275 RESID 158 (E): CB 29.998 29.998 30.726 -0.728 RESID 158 (E): H 8.910 8.910 8.791 0.119 RESID 159 (S): N 108.037 108.037 111.321 -3.284 RESID 159 (S): HA 4.399 4.399 4.645 -0.246 RESID 159 (S): CA 57.505 57.505 57.764 -0.259 RESID 159 (S): CB 64.403 64.403 64.630 -0.227 RESID 159 (S): H 7.772 7.772 8.010 -0.238 RESID 160 (V): N 119.790 119.790 120.960 -1.170 RESID 160 (V): HA 5.175 5.175 5.401 -0.226 RESID 160 (V): CA 60.565 60.565 61.012 -0.447 RESID 160 (V): CB 35.015 35.015 35.836 -0.821 RESID 160 (V): H 7.681 7.681 8.591 -0.910 RESID 161 (T): N 122.628 122.628 122.635 -0.007 RESID 161 (T): HA 4.662 4.662 4.745 -0.083 RESID 161 (T): CA 61.452 61.452 61.225 0.227 RESID 161 (T): CB 70.781 70.781 71.859 -1.077 RESID 161 (T): H 8.817 8.817 9.407 -0.590 RESID 162 (V): N 129.304 129.304 127.111 2.193 RESID 162 (V): HA 4.487 4.487 4.445 0.042 RESID 162 (V): CA 61.757 61.757 62.565 -0.808 RESID 162 (V): CB 32.482 32.482 32.052 0.430 RESID 162 (V): H 9.075 9.075 8.629 0.446 RESID 163 (S): N 123.979 123.979 123.870 0.109 RESID 163 (S): HA 4.601 4.601 4.724 -0.123 RESID 163 (S): CA 57.521 57.521 57.097 0.423 RESID 163 (S): CB 64.409 64.409 64.412 -0.003 RESID 163 (S): H 8.727 8.727 8.810 -0.083 N HA C CA CB H RESID 3 (T): -2.383 0.132 ----- -0.435 0.500 -0.248 RESID 4 (F): -0.860 -0.194 ----- -0.882 -1.431 0.303 RESID 5 (H): 1.612 0.275 ----- -0.686 -3.587 -0.550 RESID 6 (T): -1.051 1.004 ----- 1.048 1.010 -0.288 RESID 7 (N): -4.839 0.013 ----- -0.509 -2.727 0.293 RESID 8 (H): 1.629 -0.287 ----- -0.117 1.227 1.052 RESID 9 (G): 2.014 ----- ----- -0.947 ----- -0.315 RESID 10 (D): 2.201 0.326 ----- -0.300 -0.376 0.358 RESID 11 (I): -2.037 -0.221 ----- 1.180 -0.489 -0.134 RESID 12 (V): 4.786 -0.225 ----- 1.794 -2.171 -0.130 RESID 13 (I): 1.723 -0.038 ----- 0.080 -0.379 0.512 RESID 14 (K): 0.231 0.170 ----- -0.528 0.632 -0.012 RESID 15 (T): -3.573 -0.095 ----- -0.730 -0.311 -0.024 RESID 16 (F): -1.248 0.487 ----- -1.440 -0.381 -0.542 RESID 17 (D): -2.811 -0.797 ----- 0.416 -2.025 0.962 RESID 18 (D): -6.837 -0.142 ----- -1.675 -0.871 -0.155 RESID 19 (K): 1.465 0.045 ----- -1.059 0.451 -0.656 RESID 20 (A): 1.856 -0.420 ----- -0.679 -0.743 -0.662 RESID 21 (P): ----- 0.128 ----- 0.642 -0.312 ----- RESID 22 (E): 3.817 -0.165 ----- 0.510 -0.590 1.717 RESID 23 (T): 3.904 -0.442 ----- -0.601 -1.301 0.525 RESID 24 (V): 3.784 -0.272 ----- 1.556 -0.198 0.885 RESID 25 (K): 0.408 -0.104 ----- 0.716 -0.220 -0.890 RESID 26 (N): -1.286 -0.410 ----- 0.495 2.241 -0.380 RESID 27 (F): -1.878 0.117 ----- -1.004 0.652 -0.255 RESID 28 (L): 0.891 -0.166 ----- -0.342 -0.187 0.626 RESID 29 (D): 2.284 -0.033 ----- 0.190 -1.408 -0.171 RESID 30 (Y): -0.621 -0.304 ----- -0.081 -0.545 -0.344 RESID 31 (C): -2.538 -0.273 ----- 0.946 -0.241 0.176 RESID 32 (R): 0.780 -0.265 ----- 0.737 0.278 0.733 RESID 33 (E): 0.452 -0.108 ----- -0.082 -0.351 0.138 RESID 34 (G): 0.672 ----- ----- 0.247 ----- -0.404 RESID 35 (F): 0.083 -0.602 ----- 1.368 0.833 -0.281 RESID 36 (Y): -2.750 0.045 ----- -2.218 -0.652 -1.008 RESID 37 (N): 4.554 -0.824 ----- -0.907 -2.669 -0.636 RESID 38 (N): 4.514 -1.010 ----- 2.340 -0.908 1.417 RESID 39 (T): -6.801 -0.324 ----- 0.024 0.998 -0.342 RESID 40 (I): -5.011 0.709 ----- 0.248 -2.313 -0.347 RESID 41 (F): 0.676 0.041 ----- 1.361 -1.232 -0.460 RESID 42 (H): 2.181 -0.298 ----- 0.675 1.588 -0.099 RESID 43 (R): 5.567 -0.458 ----- 1.108 -1.424 -0.248 RESID 44 (V): 6.698 -0.178 ----- 1.114 0.739 0.781 RESID 45 (I): 1.557 -0.205 ----- 0.900 -2.152 -0.057 RESID 46 (N): 1.227 -0.529 ----- -0.439 -1.999 0.356 RESID 47 (G): 1.639 ----- ----- -0.064 ----- -1.349 RESID 48 (F): -2.228 0.313 ----- 1.394 -2.722 0.269 RESID 49 (M): 0.066 0.435 ----- 1.721 1.672 1.359 RESID 50 (I): -2.617 0.145 ----- 0.278 -0.146 0.083 RESID 51 (Q): 2.729 0.412 ----- -0.293 -0.304 1.155 RESID 52 (G): 3.605 ----- ----- 1.228 ----- -0.423 RESID 53 (G): -0.854 ----- ----- 0.162 ----- 0.190 RESID 54 (G): 23.900 ----- ----- 0.108 ----- 1.516 RESID 55 (F): 4.667 -0.092 ----- 0.456 -0.756 2.176 RESID 56 (E): 0.368 -0.188 ----- 0.688 -0.592 0.141 RESID 57 (P): ----- -0.313 ----- 0.406 -0.759 ----- RESID 58 (G): 8.296 ----- ----- 0.151 ----- 1.400 RESID 59 (M): -2.108 0.136 ----- -0.717 -3.031 0.183 RESID 60 (K): 0.170 -0.096 ----- -0.381 -1.043 -0.557 RESID 61 (Q): 3.930 -0.784 ----- 0.514 -0.956 0.161 RESID 62 (K): 0.676 -0.096 ----- 0.762 0.268 -0.679 RESID 63 (A): 1.388 -0.138 ----- 1.118 1.061 -0.214 RESID 64 (T): -2.856 0.328 ----- -1.644 2.320 0.314 RESID 65 (K): -7.088 -0.105 ----- 0.269 -2.799 -0.274 RESID 66 (E): -0.894 0.006 ----- -0.673 0.478 -0.861 RESID 67 (P): ----- 0.458 ----- -1.298 0.482 ----- RESID 68 (I): -6.237 -0.093 ----- -0.132 -0.068 0.414 RESID 69 (K): -0.971 -0.656 ----- 0.093 -0.742 -0.458 RESID 70 (N): 6.416 -0.448 ----- -0.418 -1.442 1.832 RESID 71 (E): 2.581 -0.281 ----- -0.877 -0.056 -0.577 RESID 72 (A): -2.639 0.088 ----- 0.145 -0.493 0.636 RESID 73 (N): -0.697 0.403 ----- -1.757 -2.080 -0.689 RESID 74 (N): 1.997 -0.196 ----- -1.071 -0.371 1.034 RESID 75 (G): 1.218 ----- ----- 0.506 ----- 0.260 RESID 76 (L): -0.088 0.005 ----- -0.501 -1.607 0.318 RESID 77 (K): 2.925 -0.354 ----- 0.185 -1.093 -0.066 RESID 78 (N): 2.111 -0.342 ----- 0.979 -2.115 0.227 RESID 79 (T): 0.670 -0.609 ----- 0.535 -1.546 -0.316 RESID 80 (R): 2.415 -0.785 ----- 1.149 -0.447 -0.101 RESID 81 (G): 1.508 ----- ----- 0.018 ----- -0.228 RESID 82 (T): -0.615 -0.029 ----- 2.104 0.653 0.633 RESID 83 (L): -0.925 -0.144 ----- 0.464 -2.525 -0.348 RESID 84 (A): -1.881 0.251 ----- -0.682 1.351 0.099 RESID 85 (M): -3.149 0.493 ----- -0.390 -2.677 -0.637 RESID 86 (A): -1.502 -0.125 ----- -0.084 -0.315 -0.431 RESID 87 (R): -9.919 0.162 ----- -0.519 -1.042 -0.691 RESID 88 (T): -4.236 0.354 ----- -4.842 -1.140 -0.636 RESID 89 (Q): -0.173 -0.569 ----- 2.220 -1.589 -0.112 RESID 90 (A): -1.462 -0.196 ----- -0.350 -0.864 -0.301 RESID 91 (P): ----- -0.427 ----- 1.034 -1.286 ----- RESID 92 (H): 1.626 0.029 ----- -1.669 0.095 -0.154 RESID 93 (S): -5.674 -0.233 ----- -0.460 2.000 -1.105 RESID 94 (A): 3.712 -0.272 ----- 2.656 2.650 0.937 RESID 95 (T): -3.203 0.567 ----- -4.620 0.709 1.069 RESID 96 (A): -0.716 -0.385 ----- -0.264 4.199 -0.508 RESID 97 (Q): -1.729 -0.413 ----- 2.596 -2.129 0.038 RESID 98 (F): -0.497 0.137 ----- -1.504 -0.075 -1.156 RESID 99 (F): 1.877 0.519 ----- -0.696 1.888 0.856 RESID 100 (I): -2.815 0.011 ----- -0.872 -0.066 0.255 RESID 101 (N): -1.536 -0.343 ----- 2.480 1.738 -0.390 RESID 102 (V): -4.781 0.475 ----- -1.093 -2.135 -0.275 RESID 103 (V): 4.564 -0.052 ----- 0.374 0.873 0.617 RESID 104 (D): -3.266 -0.424 ----- 0.767 -2.043 -0.247 RESID 105 (N): 4.635 0.264 ----- -0.537 0.112 0.226 RESID 106 (D): -1.093 -0.023 ----- -0.227 -1.110 -0.554 RESID 107 (F): -0.525 0.052 ----- -1.694 -1.218 -0.363 RESID 108 (L): 3.172 -0.068 ----- -0.875 0.815 -0.172 RESID 109 (N): -1.807 0.169 ----- 0.061 -1.174 -0.570 RESID 110 (F): 4.320 -0.513 ----- -0.186 -0.327 -0.091 RESID 111 (S): 0.960 -0.171 ----- -0.290 0.451 1.178 RESID 112 (G): 2.549 ----- ----- 0.497 ----- -1.385 RESID 113 (E): 0.627 -0.975 ----- -2.466 -2.393 -0.199 RESID 114 (S): 5.066 -0.170 ----- -0.856 ----- -0.330 RESID 115 (L): -4.141 0.238 ----- 0.765 -0.642 -0.348 RESID 116 (Q): -1.315 -0.029 ----- 0.451 -0.056 -0.211 RESID 117 (G): 1.474 ----- ----- 0.341 ----- -0.531 RESID 118 (W): 0.140 -0.561 ----- 8.573 2.268 -0.111 RESID 119 (G): 12.478 ----- ----- 0.174 ----- -1.254 RESID 120 (Y): 1.253 0.179 ----- 0.391 -2.376 -0.182 RESID 121 (C): 3.369 -0.412 ----- 1.031 -0.320 0.709 RESID 122 (V): -24.313 0.302 ----- -0.346 0.779 0.480 RESID 123 (F): -5.611 0.266 ----- -2.979 2.246 -0.093 RESID 124 (A): 6.095 0.038 ----- 0.215 1.989 0.415 RESID 125 (E): -2.537 0.098 ----- 0.476 -0.774 0.172 RESID 126 (V): 2.408 0.019 ----- -0.187 -0.647 0.518 RESID 127 (V): -2.982 0.167 ----- -1.598 -0.609 0.167 RESID 128 (D): 2.057 0.112 ----- 0.604 -1.296 0.061 RESID 129 (G): 2.630 ----- ----- 0.202 ----- -0.655 RESID 130 (M): 2.857 0.298 ----- -1.979 -2.694 0.503 RESID 131 (D): -1.347 -0.199 ----- -0.894 -1.613 0.196 RESID 132 (V): 4.109 -0.335 ----- 0.219 -1.016 -0.395 RESID 133 (V): 1.219 -0.425 ----- -0.029 -0.546 -0.655 RESID 134 (D): -0.277 -0.044 ----- -0.678 -1.209 0.109 RESID 135 (K): 3.109 -0.137 ----- 0.767 0.074 0.066 RESID 136 (I): 3.756 -0.393 ----- 0.659 -0.570 -0.256 RESID 137 (K): -1.604 -0.510 ----- 0.981 -1.268 0.552 RESID 138 (G): -2.503 ----- ----- -0.815 ----- -0.725 RESID 139 (V): -1.692 0.232 ----- -2.721 0.957 -0.558 RESID 140 (A): 2.462 -0.271 ----- 0.594 -1.699 0.417 RESID 141 (T): 0.087 0.385 ----- -1.067 1.982 0.296 RESID 142 (G): -1.879 ----- ----- -0.290 ----- 0.406 RESID 143 (R): -1.352 0.567 ----- -1.889 0.250 -0.312 RESID 144 (S): -0.437 -0.251 ----- -0.644 -2.371 0.035 RESID 145 (G): 10.054 ----- ----- 0.384 ----- 0.054 RESID 146 (M): 7.674 -0.257 ----- -0.223 ----- 1.349 RESID 147 (H): 3.660 -0.434 ----- 0.658 -1.422 -0.113 RESID 148 (Q): -2.640 -0.063 ----- -0.613 0.936 0.031 RESID 149 (D): -1.327 ----- ----- ----- -0.134 -0.222 RESID 150 (V): 8.373 -0.290 ----- 0.915 -0.340 0.866 RESID 151 (P): ----- -0.291 ----- 1.552 -0.200 ----- RESID 152 (K): 4.318 -0.338 ----- 1.281 -1.070 0.066 RESID 153 (E): -1.955 0.035 ----- -1.830 0.290 -0.295 RESID 154 (D): 0.873 -0.387 ----- 2.166 -0.941 -0.416 RESID 155 (V): 4.182 -0.374 ----- 0.502 -0.883 1.116 RESID 156 (I): 2.492 -0.736 ----- 2.049 0.478 -1.239 RESID 157 (I): 0.265 -0.628 ----- 0.581 -0.188 0.113 RESID 158 (E): 2.193 -0.210 ----- 0.275 -0.728 0.119 RESID 159 (S): -3.284 -0.246 ----- -0.259 -0.227 -0.238 RESID 160 (V): -1.170 -0.226 ----- -0.447 -0.821 -0.910 RESID 161 (T): -0.007 -0.083 ----- 0.227 -1.077 -0.590 RESID 162 (V): 2.193 0.042 ----- -0.808 0.430 0.446 RESID 163 (S): 0.109 -0.123 ----- 0.423 -0.003 -0.083 DATA CS_STAT_INFO N RMS: 4.342 ppm Count: 157 Average Difference: -0.490 +/- 4.328 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 161 Average Difference: 0.089 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 161 Average Difference: -0.025 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 144 Average Difference: 0.436 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 157 Average Difference: -0.014 +/- 0.641 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 123.450 0.326 RESID 2 (V): HA 4.775 4.775 4.794 -0.019 RESID 2 (V): CA 61.024 61.024 60.295 0.729 RESID 2 (V): CB 35.131 35.131 34.713 0.418 RESID 2 (V): H 8.961 8.961 8.994 -0.033 RESID 3 (T): N 121.749 121.749 123.647 -1.898 RESID 3 (T): HA 5.053 5.053 4.864 0.189 RESID 3 (T): CA 61.176 61.176 61.603 -0.427 RESID 3 (T): CB 70.356 70.356 69.641 0.715 RESID 3 (T): H 8.912 8.912 9.020 -0.108 RESID 4 (F): N 125.726 125.726 126.454 -0.728 RESID 4 (F): HA 4.795 4.795 4.891 -0.096 RESID 4 (F): CA 54.011 54.011 54.931 -0.920 RESID 4 (F): CB 38.721 38.721 39.746 -1.025 RESID 4 (F): H 9.442 9.442 9.130 0.312 RESID 5 (H): N 125.337 125.337 124.874 0.463 RESID 5 (H): HA 5.349 5.349 4.922 0.427 RESID 5 (H): CA 54.308 54.308 55.645 -1.337 RESID 5 (H): CB 26.517 26.517 30.678 -4.161 RESID 5 (H): H 8.897 8.897 9.232 -0.335 RESID 6 (T): N 115.752 115.752 116.394 -0.642 RESID 6 (T): HA 6.126 6.126 4.891 1.235 RESID 6 (T): CA 60.220 60.220 59.081 1.139 RESID 6 (T): CB 72.515 72.515 71.367 1.148 RESID 6 (T): H 7.881 7.881 8.249 -0.368 RESID 7 (N): N 119.451 119.451 119.975 -0.524 RESID 7 (N): HA 4.575 4.575 4.585 -0.010 RESID 7 (N): CA 54.493 54.493 54.445 0.048 RESID 7 (N): CB 35.334 35.334 38.459 -3.125 RESID 7 (N): H 9.334 9.334 8.695 0.639 RESID 8 (H): N 118.490 118.490 115.988 2.502 RESID 8 (H): HA 4.491 4.491 4.840 -0.349 RESID 8 (H): CA 56.790 56.790 55.654 1.136 RESID 8 (H): CB 32.634 32.634 31.405 1.229 RESID 8 (H): H 8.663 8.663 7.273 1.390 RESID 9 (G): N 108.550 108.550 108.440 0.110 RESID 9 (G): CA 43.600 43.600 44.736 -1.136 RESID 9 (G): H 7.320 7.320 7.648 -0.328 RESID 10 (D): N 123.900 123.900 122.543 1.357 RESID 10 (D): HA 5.620 5.620 4.804 0.816 RESID 10 (D): CA 54.310 54.310 55.223 -0.913 RESID 10 (D): CB 41.500 41.500 41.376 0.124 RESID 10 (D): H 8.857 8.857 8.398 0.459 RESID 11 (I): N 121.150 121.150 123.754 -2.604 RESID 11 (I): HA 4.336 4.336 4.642 -0.306 RESID 11 (I): CA 61.276 61.276 60.133 1.143 RESID 11 (I): CB 41.659 41.659 42.277 -0.618 RESID 11 (I): H 8.638 8.638 8.635 0.003 RESID 12 (V): N 129.487 129.487 124.546 4.941 RESID 12 (V): HA 4.531 4.531 4.877 -0.346 RESID 12 (V): CA 62.310 62.310 60.620 1.690 RESID 12 (V): CB 32.242 32.242 35.069 -2.827 RESID 12 (V): H 8.771 8.771 8.774 -0.003 RESID 13 (I): N 127.702 127.702 125.552 2.150 RESID 13 (I): HA 4.670 4.670 4.801 -0.131 RESID 13 (I): CA 59.738 59.738 59.681 0.057 RESID 13 (I): CB 41.559 41.559 42.002 -0.443 RESID 13 (I): H 9.527 9.527 9.145 0.382 RESID 14 (K): N 126.574 126.574 126.618 -0.044 RESID 14 (K): HA 4.777 4.777 4.637 0.140 RESID 14 (K): CA 53.843 53.843 54.547 -0.704 RESID 14 (K): CB 35.500 35.500 35.202 0.298 RESID 14 (K): H 8.684 8.684 8.730 -0.046 RESID 15 (T): N 113.811 113.811 117.824 -4.013 RESID 15 (T): HA 4.130 4.130 4.289 -0.159 RESID 15 (T): CA 59.806 59.806 60.775 -0.969 RESID 15 (T): CB 69.319 69.319 69.688 -0.369 RESID 15 (T): H 8.343 8.343 8.408 -0.065 RESID 16 (F): N 122.611 122.611 124.392 -1.781 RESID 16 (F): HA 5.275 5.275 4.761 0.514 RESID 16 (F): CA 53.290 53.290 54.665 -1.375 RESID 16 (F): CB 36.370 36.370 36.865 -0.496 RESID 16 (F): H 8.315 8.315 8.932 -0.617 RESID 17 (D): N 120.182 120.182 122.988 -2.806 RESID 17 (D): HA 3.762 3.762 4.583 -0.821 RESID 17 (D): CA 57.958 57.958 57.528 0.430 RESID 17 (D): CB 38.949 38.949 40.997 -2.048 RESID 17 (D): H 9.106 9.106 8.188 0.918 RESID 18 (D): N 111.686 111.686 119.030 -7.344 RESID 18 (D): HA 4.375 4.375 4.518 -0.143 RESID 18 (D): CA 55.023 55.023 56.363 -1.340 RESID 18 (D): CB 39.763 39.763 40.631 -0.868 RESID 18 (D): H 8.584 8.584 8.652 -0.068 RESID 19 (K): N 118.003 118.003 116.870 1.133 RESID 19 (K): HA 4.436 4.436 4.387 0.049 RESID 19 (K): CA 55.387 55.387 56.293 -0.906 RESID 19 (K): CB 33.867 33.867 33.698 0.169 RESID 19 (K): H 7.333 7.333 7.568 -0.235 RESID 20 (A): N 123.657 123.657 121.570 2.087 RESID 20 (A): HA 4.618 4.618 5.045 -0.427 RESID 20 (A): CA 50.117 50.117 50.775 -0.658 RESID 20 (A): CB 18.235 18.235 18.913 -0.678 RESID 20 (A): H 7.560 7.560 8.234 -0.674 RESID 21 (P): HA 4.424 4.424 4.301 0.123 RESID 21 (P): CA 66.277 66.277 65.613 0.664 RESID 21 (P): CB 31.508 31.508 31.808 -0.300 RESID 22 (E): N 122.557 122.557 118.752 3.805 RESID 22 (E): HA 4.012 4.012 4.150 -0.138 RESID 22 (E): CA 59.624 59.624 59.170 0.454 RESID 22 (E): CB 28.480 28.480 28.791 -0.312 RESID 22 (E): H 9.855 9.855 8.231 1.624 RESID 23 (T): N 122.201 122.201 117.937 4.264 RESID 23 (T): HA 3.584 3.584 4.080 -0.496 RESID 23 (T): CA 66.554 66.554 67.198 -0.644 RESID 23 (T): CB 67.614 67.614 68.559 -0.945 RESID 23 (T): H 9.390 9.390 8.841 0.549 RESID 24 (V): N 125.111 125.111 121.110 4.001 RESID 24 (V): HA 3.485 3.485 3.815 -0.330 RESID 24 (V): CA 68.307 68.307 66.679 1.628 RESID 24 (V): CB 30.889 30.889 31.100 -0.211 RESID 24 (V): H 9.359 9.359 8.608 0.751 RESID 25 (K): N 121.050 121.050 120.709 0.341 RESID 25 (K): HA 3.868 3.868 3.985 -0.117 RESID 25 (K): CA 60.239 60.239 59.448 0.791 RESID 25 (K): CB 31.697 31.697 31.982 -0.285 RESID 25 (K): H 7.686 7.686 8.519 -0.833 RESID 26 (N): N 116.337 116.337 117.679 -1.342 RESID 26 (N): HA 4.056 4.056 4.470 -0.414 RESID 26 (N): CA 56.559 56.559 56.040 0.519 RESID 26 (N): CB 40.692 40.692 38.481 2.211 RESID 26 (N): H 7.535 7.535 8.019 -0.484 RESID 27 (F): N 119.858 119.858 121.889 -2.031 RESID 27 (F): HA 4.539 4.539 4.440 0.099 RESID 27 (F): CA 60.933 60.933 60.778 0.155 RESID 27 (F): CB 39.831 39.831 38.940 0.891 RESID 27 (F): H 7.867 7.867 8.330 -0.463 RESID 28 (L): N 120.761 120.761 119.687 1.074 RESID 28 (L): HA 3.743 3.743 3.611 0.132 RESID 28 (L): CA 57.868 57.868 57.847 0.021 RESID 28 (L): CB 41.254 41.254 41.220 0.034 RESID 28 (L): H 9.377 9.377 8.582 0.795 RESID 29 (D): N 121.607 121.607 119.343 2.264 RESID 29 (D): HA 4.295 4.295 4.285 0.010 RESID 29 (D): CA 57.829 57.829 57.649 0.180 RESID 29 (D): CB 39.026 39.026 40.352 -1.326 RESID 29 (D): H 8.374 8.374 8.600 -0.226 RESID 30 (Y): N 118.959 118.959 119.390 -0.431 RESID 30 (Y): HA 4.005 4.005 4.372 -0.367 RESID 30 (Y): CA 61.747 61.747 61.714 0.033 RESID 30 (Y): CB 37.739 37.739 38.472 -0.733 RESID 30 (Y): H 7.287 7.287 7.524 -0.237 RESID 31 (C): N 116.202 116.202 117.928 -1.726 RESID 31 (C): HA 4.034 4.034 4.203 -0.169 RESID 31 (C): CA 64.403 64.403 63.835 0.568 RESID 31 (C): CB 27.221 27.221 27.063 0.158 RESID 31 (C): H 8.336 8.336 8.272 0.064 RESID 32 (R): N 121.949 121.949 120.453 1.496 RESID 32 (R): HA 3.862 3.862 4.108 -0.246 RESID 32 (R): CA 59.719 59.719 58.620 1.099 RESID 32 (R): CB 30.374 30.374 29.910 0.464 RESID 32 (R): H 9.077 9.077 8.226 0.851 RESID 33 (E): N 116.667 116.667 116.960 -0.293 RESID 33 (E): HA 4.187 4.187 4.335 -0.148 RESID 33 (E): CA 56.448 56.448 56.516 -0.068 RESID 33 (E): CB 29.258 29.258 29.447 -0.189 RESID 33 (E): H 7.920 7.920 7.866 0.054 RESID 34 (G): N 107.273 107.273 106.622 0.651 RESID 34 (G): CA 45.398 45.398 45.304 0.094 RESID 34 (G): H 7.533 7.533 7.570 -0.037 RESID 35 (F): N 122.134 122.134 121.407 0.727 RESID 35 (F): HA 3.665 3.665 4.260 -0.595 RESID 35 (F): CA 61.605 61.605 59.426 2.179 RESID 35 (F): CB 40.070 40.070 39.538 0.532 RESID 35 (F): H 8.129 8.129 8.494 -0.365 RESID 36 (Y): N 111.250 111.250 115.842 -4.592 RESID 36 (Y): HA 4.324 4.324 4.359 -0.035 RESID 36 (Y): CA 57.678 57.678 58.499 -0.821 RESID 36 (Y): CB 37.460 37.460 38.551 -1.091 RESID 36 (Y): H 7.355 7.355 8.455 -1.100 RESID 37 (N): N 121.890 121.890 119.609 2.281 RESID 37 (N): HA 3.825 3.825 4.617 -0.792 RESID 37 (N): CA 54.179 54.179 53.972 0.207 RESID 37 (N): CB 35.855 35.855 38.312 -2.457 RESID 37 (N): H 7.106 7.106 7.711 -0.605 RESID 38 (N): N 121.572 121.572 119.691 1.881 RESID 38 (N): HA 4.048 4.048 4.405 -0.357 RESID 38 (N): CA 54.720 54.720 54.466 0.254 RESID 38 (N): CB 38.538 38.538 37.623 0.915 RESID 38 (N): H 9.235 9.235 8.774 0.461 RESID 39 (T): N 104.540 104.540 107.928 -3.388 RESID 39 (T): HA 5.006 5.006 5.312 -0.306 RESID 39 (T): CA 59.979 59.979 60.041 -0.062 RESID 39 (T): CB 72.789 72.789 71.132 1.657 RESID 39 (T): H 7.328 7.328 7.388 -0.060 RESID 40 (I): N 108.904 108.904 115.454 -6.550 RESID 40 (I): HA 5.669 5.669 5.324 0.345 RESID 40 (I): CA 58.800 58.800 58.396 0.404 RESID 40 (I): CB 39.724 39.724 42.114 -2.390 RESID 40 (I): H 7.943 7.943 8.425 -0.482 RESID 41 (F): N 122.068 122.068 121.311 0.757 RESID 41 (F): HA 4.960 4.960 4.781 0.179 RESID 41 (F): CA 58.817 58.817 58.146 0.671 RESID 41 (F): CB 37.410 37.410 39.232 -1.822 RESID 41 (F): H 8.289 8.289 8.743 -0.454 RESID 42 (H): N 121.477 121.477 119.568 1.909 RESID 42 (H): HA 4.276 4.276 4.786 -0.510 RESID 42 (H): CA 56.598 56.598 55.234 1.364 RESID 42 (H): CB 31.663 31.663 31.382 0.281 RESID 42 (H): H 7.862 7.862 8.292 -0.430 RESID 43 (R): N 123.403 123.403 119.735 3.668 RESID 43 (R): HA 4.616 4.616 4.593 0.023 RESID 43 (R): CA 55.318 55.318 55.087 0.231 RESID 43 (R): CB 32.275 32.275 32.880 -0.605 RESID 43 (R): H 6.933 6.933 7.125 -0.192 RESID 44 (V): N 129.359 129.359 125.195 4.164 RESID 44 (V): HA 4.140 4.140 4.842 -0.702 RESID 44 (V): CA 62.374 62.374 60.648 1.726 RESID 44 (V): CB 35.191 35.191 35.714 -0.523 RESID 44 (V): H 9.023 9.023 8.520 0.503 RESID 45 (I): N 126.532 126.532 125.072 1.460 RESID 45 (I): HA 4.236 4.236 4.455 -0.219 RESID 45 (I): CA 60.464 60.464 59.821 0.643 RESID 45 (I): CB 39.950 39.950 42.286 -2.336 RESID 45 (I): H 8.243 8.243 8.136 0.107 RESID 46 (N): N 128.015 128.015 126.956 1.059 RESID 46 (N): HA 4.161 4.161 4.580 -0.419 RESID 46 (N): CA 54.341 54.341 54.281 0.060 RESID 46 (N): CB 36.674 36.674 38.551 -1.877 RESID 46 (N): H 9.127 9.127 8.880 0.247 RESID 47 (G): N 110.314 110.314 107.270 3.044 RESID 47 (G): CA 45.630 45.630 45.521 0.109 RESID 47 (G): H 7.542 7.542 8.864 -1.322 RESID 48 (F): N 116.701 116.701 118.836 -2.135 RESID 48 (F): HA 5.142 5.142 4.843 0.299 RESID 48 (F): CA 57.500 57.500 56.071 1.429 RESID 48 (F): CB 38.328 38.328 41.115 -2.787 RESID 48 (F): H 7.800 7.800 7.698 0.102 RESID 49 (M): N 117.710 117.710 117.727 -0.017 RESID 49 (M): HA 5.027 5.027 4.562 0.465 RESID 49 (M): CA 55.009 55.009 53.379 1.630 RESID 49 (M): CB 35.120 35.120 33.155 1.965 RESID 49 (M): H 8.363 8.363 7.107 1.256 RESID 50 (I): N 110.774 110.774 113.061 -2.287 RESID 50 (I): HA 4.867 4.867 4.988 -0.121 RESID 50 (I): CA 59.735 59.735 59.123 0.612 RESID 50 (I): CB 40.261 40.261 41.276 -1.015 RESID 50 (I): H 7.749 7.749 7.619 0.130 RESID 51 (Q): N 127.997 127.997 123.977 4.020 RESID 51 (Q): HA 5.201 5.201 4.930 0.271 RESID 51 (Q): CA 54.052 54.052 53.706 0.346 RESID 51 (Q): CB 31.684 31.684 32.855 -1.171 RESID 51 (Q): H 9.198 9.198 8.320 0.878 RESID 52 (G): N 111.413 111.413 107.625 3.788 RESID 52 (G): CA 45.293 45.293 44.021 1.272 RESID 52 (G): H 8.037 8.037 8.391 -0.354 RESID 53 (G): N 106.177 106.177 106.735 -0.558 RESID 53 (G): CA 46.077 46.077 46.544 -0.467 RESID 53 (G): H 8.334 8.334 8.182 0.152 RESID 54 (G): N 129.939 129.939 106.934 23.005 RESID 54 (G): CA 44.412 44.412 44.367 0.045 RESID 54 (G): H 9.068 9.068 8.142 0.926 RESID 55 (F): N 121.195 121.195 116.717 4.478 RESID 55 (F): HA 4.887 4.887 4.876 0.011 RESID 55 (F): CA 56.698 56.698 56.414 0.284 RESID 55 (F): CB 41.846 41.846 42.690 -0.844 RESID 55 (F): H 9.329 9.329 7.273 2.056 RESID 56 (E): N 120.126 120.126 119.606 0.520 RESID 56 (E): HA 4.848 4.848 5.133 -0.285 RESID 56 (E): CA 54.199 54.199 53.221 0.978 RESID 56 (E): CB 29.452 29.452 30.477 -1.025 RESID 56 (E): H 8.531 8.531 8.159 0.372 RESID 57 (P): HA 3.990 3.990 4.319 -0.329 RESID 57 (P): CA 64.863 64.863 64.619 0.244 RESID 57 (P): CB 30.868 30.868 31.633 -0.765 RESID 58 (G): N 113.477 113.477 104.501 8.976 RESID 58 (G): CA 44.366 44.366 44.130 0.236 RESID 58 (G): H 9.454 9.454 8.004 1.450 RESID 59 (M): N 114.007 114.007 116.151 -2.144 RESID 59 (M): HA 3.946 3.946 3.805 0.141 RESID 59 (M): CA 54.650 54.650 55.930 -1.280 RESID 59 (M): CB 25.875 25.875 29.032 -3.157 RESID 59 (M): H 8.027 8.027 7.759 0.268 RESID 60 (K): N 120.420 120.420 120.603 -0.183 RESID 60 (K): HA 4.466 4.466 4.386 0.080 RESID 60 (K): CA 54.958 54.958 55.908 -0.950 RESID 60 (K): CB 32.310 32.310 32.697 -0.387 RESID 60 (K): H 6.996 6.996 7.636 -0.640 RESID 61 (Q): N 130.250 130.250 126.553 3.697 RESID 61 (Q): HA 3.386 3.386 4.205 -0.819 RESID 61 (Q): CA 56.779 56.779 56.246 0.533 RESID 61 (Q): CB 28.441 28.441 29.597 -1.156 RESID 61 (Q): H 8.965 8.965 8.723 0.242 RESID 62 (K): N 126.196 126.196 125.076 1.120 RESID 62 (K): HA 4.130 4.130 4.253 -0.123 RESID 62 (K): CA 56.690 56.690 56.112 0.578 RESID 62 (K): CB 32.772 32.772 32.469 0.303 RESID 62 (K): H 7.323 7.323 8.108 -0.785 RESID 63 (A): N 127.588 127.588 125.599 1.989 RESID 63 (A): HA 4.284 4.284 4.473 -0.189 RESID 63 (A): CA 52.645 52.645 51.551 1.094 RESID 63 (A): CB 18.373 18.373 17.196 1.177 RESID 63 (A): H 8.458 8.458 8.832 -0.374 RESID 64 (T): N 111.370 111.370 114.738 -3.368 RESID 64 (T): HA 4.550 4.550 4.274 0.276 RESID 64 (T): CA 60.554 60.554 62.657 -2.103 RESID 64 (T): CB 71.700 71.700 69.085 2.614 RESID 64 (T): H 8.122 8.122 7.860 0.262 RESID 65 (K): N 118.451 118.451 126.373 -7.922 RESID 65 (K): HA 4.419 4.419 4.561 -0.142 RESID 65 (K): CA 55.346 55.346 55.029 0.317 RESID 65 (K): CB 32.482 32.482 35.402 -2.920 RESID 65 (K): H 7.879 7.879 8.280 -0.401 RESID 66 (E): N 118.805 118.805 119.492 -0.687 RESID 66 (E): HA 4.157 4.157 4.118 0.039 RESID 66 (E): CA 55.882 55.882 56.308 -0.426 RESID 66 (E): CB 28.350 28.350 28.085 0.265 RESID 66 (E): H 7.872 7.872 8.660 -0.788 RESID 67 (P): HA 4.854 4.854 4.526 0.328 RESID 67 (P): CA 62.155 62.155 63.219 -1.064 RESID 67 (P): CB 32.690 32.690 32.203 0.487 RESID 68 (I): N 112.686 112.686 123.652 -10.966 RESID 68 (I): HA 4.437 4.437 4.426 0.011 RESID 68 (I): CA 58.971 58.971 60.087 -1.116 RESID 68 (I): CB 41.525 41.525 40.012 1.513 RESID 68 (I): H 8.235 8.235 8.841 -0.606 RESID 69 (K): N 121.199 121.199 123.091 -1.892 RESID 69 (K): HA 3.941 3.941 4.626 -0.685 RESID 69 (K): CA 55.060 55.060 55.332 -0.272 RESID 69 (K): CB 32.140 32.140 33.029 -0.889 RESID 69 (K): H 7.849 7.849 8.437 -0.588 RESID 70 (N): N 126.585 126.585 120.872 5.713 RESID 70 (N): HA 4.222 4.222 4.866 -0.644 RESID 70 (N): CA 53.328 53.328 52.663 0.665 RESID 70 (N): CB 37.137 37.137 38.721 -1.585 RESID 70 (N): H 10.816 10.816 9.201 1.615 RESID 71 (E): N 126.223 126.223 125.537 0.686 RESID 71 (E): HA 4.653 4.653 4.416 0.237 RESID 71 (E): CA 55.597 55.597 56.595 -0.998 RESID 71 (E): CB 29.780 29.780 28.770 1.010 RESID 71 (E): H 8.202 8.202 8.633 -0.431 RESID 72 (A): N 120.736 120.736 123.308 -2.572 RESID 72 (A): HA 4.232 4.232 4.134 0.098 RESID 72 (A): CA 55.120 55.120 54.688 0.432 RESID 72 (A): CB 18.506 18.506 18.751 -0.245 RESID 72 (A): H 9.149 9.149 7.838 1.311 RESID 73 (N): N 114.744 114.744 115.931 -1.187 RESID 73 (N): HA 3.181 3.181 2.747 0.434 RESID 73 (N): CA 52.331 52.331 54.148 -1.817 RESID 73 (N): CB 34.676 34.676 37.645 -2.969 RESID 73 (N): H 7.892 7.892 8.133 -0.241 RESID 74 (N): N 119.796 119.796 116.913 2.883 RESID 74 (N): HA 4.379 4.379 4.573 -0.194 RESID 74 (N): CA 52.767 52.767 53.724 -0.957 RESID 74 (N): CB 38.415 38.415 38.772 -0.357 RESID 74 (N): H 8.408 8.408 7.318 1.090 RESID 75 (G): N 108.891 108.891 107.271 1.620 RESID 75 (G): CA 45.627 45.627 45.319 0.308 RESID 75 (G): H 7.971 7.971 7.559 0.412 RESID 76 (L): N 120.602 120.602 120.401 0.201 RESID 76 (L): HA 4.311 4.311 4.382 -0.071 RESID 76 (L): CA 54.599 54.599 55.392 -0.793 RESID 76 (L): CB 41.088 41.088 42.904 -1.816 RESID 76 (L): H 7.734 7.734 7.519 0.215 RESID 77 (K): N 121.982 121.982 121.369 0.613 RESID 77 (K): HA 4.450 4.450 4.897 -0.447 RESID 77 (K): CA 55.001 55.001 54.867 0.134 RESID 77 (K): CB 34.700 34.700 36.103 -1.403 RESID 77 (K): H 8.161 8.161 8.291 -0.130 RESID 78 (N): N 124.764 124.764 121.822 2.942 RESID 78 (N): HA 4.667 4.667 5.155 -0.488 RESID 78 (N): CA 54.314 54.314 52.630 1.683 RESID 78 (N): CB 37.130 37.130 40.742 -3.612 RESID 78 (N): H 9.564 9.564 9.282 0.282 RESID 79 (T): N 114.955 114.955 114.161 0.794 RESID 79 (T): HA 4.263 4.263 4.850 -0.587 RESID 79 (T): CA 60.774 60.774 60.351 0.423 RESID 79 (T): CB 70.347 70.347 71.820 -1.473 RESID 79 (T): H 8.190 8.190 8.479 -0.289 RESID 80 (R): N 124.080 124.080 121.534 2.546 RESID 80 (R): HA 3.203 3.203 4.059 -0.856 RESID 80 (R): CA 58.487 58.487 57.209 1.278 RESID 80 (R): CB 28.909 28.909 29.454 -0.545 RESID 80 (R): H 9.203 9.203 9.264 -0.061 RESID 81 (G): N 115.741 115.741 113.737 2.004 RESID 81 (G): CA 45.071 45.071 45.424 -0.353 RESID 81 (G): H 8.976 8.976 9.246 -0.270 RESID 82 (T): N 110.362 110.362 111.253 -0.891 RESID 82 (T): HA 4.623 4.623 4.618 0.005 RESID 82 (T): CA 61.694 61.694 59.825 1.869 RESID 82 (T): CB 72.230 72.230 71.531 0.699 RESID 82 (T): H 8.070 8.070 7.611 0.459 RESID 83 (L): N 121.341 121.341 123.062 -1.721 RESID 83 (L): HA 5.219 5.219 5.361 -0.142 RESID 83 (L): CA 54.350 54.350 53.952 0.398 RESID 83 (L): CB 43.519 43.519 46.039 -2.520 RESID 83 (L): H 7.918 7.918 8.364 -0.446 RESID 84 (A): N 121.663 121.663 123.779 -2.116 RESID 84 (A): HA 5.517 5.517 5.284 0.233 RESID 84 (A): CA 49.069 49.069 49.646 -0.577 RESID 84 (A): CB 23.985 23.985 22.609 1.376 RESID 84 (A): H 8.053 8.053 7.951 0.102 RESID 85 (M): N 115.338 115.338 119.167 -3.829 RESID 85 (M): HA 5.241 5.241 4.760 0.481 RESID 85 (M): CA 52.707 52.707 52.730 -0.023 RESID 85 (M): CB 29.801 29.801 31.834 -2.033 RESID 85 (M): H 7.539 7.539 8.259 -0.720 RESID 86 (A): N 126.558 126.558 126.971 -0.413 RESID 86 (A): HA 4.683 4.683 4.702 -0.019 RESID 86 (A): CA 51.207 51.207 51.394 -0.187 RESID 86 (A): CB 19.416 19.416 20.387 -0.971 RESID 86 (A): H 8.287 8.287 8.663 -0.376 RESID 87 (R): N 113.623 113.623 117.420 -3.797 RESID 87 (R): HA 4.634 4.634 4.881 -0.247 RESID 87 (R): CA 55.768 55.768 54.966 0.802 RESID 87 (R): CB 29.722 29.722 32.431 -2.709 RESID 87 (R): H 8.031 8.031 8.325 -0.294 RESID 88 (T): N 111.627 111.627 115.204 -3.577 RESID 88 (T): HA 4.624 4.624 4.234 0.390 RESID 88 (T): CA 60.554 60.554 64.853 -4.298 RESID 88 (T): CB 68.430 68.430 69.592 -1.162 RESID 88 (T): H 7.892 7.892 8.536 -0.644 RESID 89 (Q): N 117.361 117.361 116.338 1.023 RESID 89 (Q): HA 3.851 3.851 4.439 -0.588 RESID 89 (Q): CA 58.911 58.911 56.256 2.655 RESID 89 (Q): CB 28.370 28.370 30.139 -1.769 RESID 89 (Q): H 8.188 8.188 8.308 -0.120 RESID 90 (A): N 122.998 122.998 124.640 -1.642 RESID 90 (A): HA 4.345 4.345 4.694 -0.349 RESID 90 (A): CA 49.726 49.726 50.251 -0.525 RESID 90 (A): CB 17.174 17.174 18.467 -1.293 RESID 90 (A): H 7.962 7.962 7.977 -0.015 RESID 91 (P): HA 3.468 3.468 3.950 -0.482 RESID 91 (P): CA 65.437 65.437 64.170 1.267 RESID 91 (P): CB 29.969 29.969 31.649 -1.680 RESID 92 (H): N 118.470 118.470 114.305 4.165 RESID 92 (H): HA 4.824 4.824 4.925 -0.101 RESID 92 (H): CA 54.201 54.201 55.308 -1.107 RESID 92 (H): CB 28.309 28.309 29.391 -1.082 RESID 92 (H): H 7.977 7.977 8.083 -0.106 RESID 93 (S): N 108.425 108.425 115.206 -6.781 RESID 93 (S): HA 4.380 4.380 4.661 -0.281 RESID 93 (S): CA 57.696 57.696 57.770 -0.074 RESID 93 (S): CB 65.924 65.924 63.598 2.326 RESID 93 (S): H 6.374 6.374 7.765 -1.391 RESID 94 (A): N 130.109 130.109 125.429 4.680 RESID 94 (A): HA 4.276 4.276 5.005 -0.729 RESID 94 (A): CA 54.173 54.173 51.353 2.820 RESID 94 (A): CB 20.366 20.366 19.207 1.159 RESID 94 (A): H 8.543 8.543 7.436 1.107 RESID 95 (T): N 110.794 110.794 116.352 -5.558 RESID 95 (T): HA 4.722 4.722 4.521 0.201 RESID 95 (T): CA 59.725 59.725 63.363 -3.638 RESID 95 (T): CB 70.157 70.157 69.646 0.511 RESID 95 (T): H 8.925 8.925 8.206 0.719 RESID 96 (A): N 121.615 121.615 123.456 -1.841 RESID 96 (A): HA 4.427 4.427 4.890 -0.463 RESID 96 (A): CA 51.536 51.536 51.693 -0.157 RESID 96 (A): CB 23.216 23.216 19.632 3.584 RESID 96 (A): H 7.954 7.954 8.187 -0.233 RESID 97 (Q): N 115.548 115.548 117.911 -2.363 RESID 97 (Q): HA 4.629 4.629 5.223 -0.594 RESID 97 (Q): CA 57.388 57.388 54.630 2.758 RESID 97 (Q): CB 30.757 30.757 31.291 -0.534 RESID 97 (Q): H 7.866 7.866 7.964 -0.098 RESID 98 (F): N 117.593 117.593 119.262 -1.669 RESID 98 (F): HA 5.788 5.788 5.518 0.270 RESID 98 (F): CA 54.655 54.655 55.896 -1.241 RESID 98 (F): CB 43.225 43.225 43.163 0.062 RESID 98 (F): H 7.623 7.623 8.638 -1.015 RESID 99 (F): N 116.226 116.226 114.418 1.808 RESID 99 (F): HA 5.732 5.732 5.178 0.554 RESID 99 (F): CA 55.049 55.049 55.481 -0.432 RESID 99 (F): CB 44.020 44.020 42.128 1.892 RESID 99 (F): H 9.518 9.518 8.604 0.914 RESID 100 (I): N 117.687 117.687 120.526 -2.839 RESID 100 (I): HA 4.827 4.827 4.808 0.019 RESID 100 (I): CA 59.349 59.349 60.125 -0.776 RESID 100 (I): CB 39.669 39.669 39.490 0.179 RESID 100 (I): H 9.136 9.136 8.590 0.546 RESID 101 (N): N 126.524 126.524 128.222 -1.698 RESID 101 (N): HA 4.459 4.459 4.688 -0.229 RESID 101 (N): CA 55.733 55.733 53.365 2.368 RESID 101 (N): CB 39.926 39.926 38.009 1.917 RESID 101 (N): H 8.877 8.877 9.223 -0.346 RESID 102 (V): N 117.660 117.660 123.119 -5.459 RESID 102 (V): HA 4.411 4.411 3.948 0.463 RESID 102 (V): CA 61.907 61.907 62.819 -0.912 RESID 102 (V): CB 30.370 30.370 32.343 -1.973 RESID 102 (V): H 7.700 7.700 7.873 -0.173 RESID 103 (V): N 116.637 116.637 112.981 3.656 RESID 103 (V): HA 4.353 4.353 4.433 -0.080 RESID 103 (V): CA 59.659 59.659 58.967 0.692 RESID 103 (V): CB 35.510 35.510 34.143 1.367 RESID 103 (V): H 7.753 7.753 7.190 0.563 RESID 104 (D): N 118.510 118.510 121.706 -3.196 RESID 104 (D): HA 4.255 4.255 4.621 -0.366 RESID 104 (D): CA 55.500 55.500 54.900 0.600 RESID 104 (D): CB 39.088 39.088 40.946 -1.858 RESID 104 (D): H 8.171 8.171 8.449 -0.278 RESID 105 (N): N 128.132 128.132 123.280 4.852 RESID 105 (N): HA 5.079 5.079 4.851 0.228 RESID 105 (N): CA 51.529 51.529 51.985 -0.456 RESID 105 (N): CB 39.135 39.135 38.929 0.206 RESID 105 (N): H 8.352 8.352 8.107 0.245 RESID 106 (D): N 121.636 121.636 122.437 -0.801 RESID 106 (D): HA 4.271 4.271 4.263 0.008 RESID 106 (D): CA 56.787 56.787 57.490 -0.704 RESID 106 (D): CB 39.805 39.805 40.975 -1.170 RESID 106 (D): H 8.203 8.203 8.745 -0.542 RESID 107 (F): N 114.525 114.525 114.109 0.416 RESID 107 (F): HA 4.498 4.498 4.364 0.134 RESID 107 (F): CA 57.395 57.395 59.060 -1.665 RESID 107 (F): CB 36.780 36.780 38.011 -1.231 RESID 107 (F): H 7.388 7.388 7.758 -0.370 RESID 108 (L): N 121.576 121.576 117.662 3.914 RESID 108 (L): HA 4.466 4.466 4.442 0.024 RESID 108 (L): CA 54.478 54.478 55.325 -0.847 RESID 108 (L): CB 42.099 42.099 41.482 0.617 RESID 108 (L): H 7.163 7.163 7.250 -0.087 RESID 109 (N): N 116.121 116.121 117.575 -1.454 RESID 109 (N): HA 5.149 5.149 4.897 0.252 RESID 109 (N): CA 52.970 52.970 53.049 -0.079 RESID 109 (N): CB 38.119 38.119 39.082 -0.963 RESID 109 (N): H 7.312 7.312 7.737 -0.425 RESID 110 (F): N 124.182 124.182 121.572 2.610 RESID 110 (F): HA 4.252 4.252 4.693 -0.441 RESID 110 (F): CA 59.055 59.055 59.776 -0.722 RESID 110 (F): CB 39.793 39.793 40.168 -0.375 RESID 110 (F): H 8.825 8.825 7.936 0.889 RESID 111 (S): N 122.136 122.136 120.774 1.362 RESID 111 (S): HA 4.179 4.179 4.458 -0.279 RESID 111 (S): CA 57.521 57.521 57.770 -0.249 RESID 111 (S): CB 64.617 64.617 64.320 0.297 RESID 111 (S): H 9.456 9.456 7.870 1.586 RESID 112 (G): N 110.435 110.435 108.605 1.830 RESID 112 (G): CA 45.378 45.378 45.325 0.053 RESID 112 (G): H 5.514 5.514 7.230 -1.716 RESID 113 (E): N 118.926 118.926 118.625 0.301 RESID 113 (E): HA 2.647 2.647 3.486 -0.839 RESID 113 (E): CA 54.970 54.970 57.351 -2.381 RESID 113 (E): CB 26.663 26.663 29.037 -2.374 RESID 113 (E): H 7.862 7.862 8.132 -0.270 RESID 114 (S): N 119.323 119.323 114.067 5.256 RESID 114 (S): HA 4.625 4.625 4.799 -0.174 RESID 114 (S): CA 56.279 56.279 57.199 -0.920 RESID 114 (S): H 7.621 7.621 8.076 -0.455 RESID 115 (L): N 122.373 122.373 127.859 -5.486 RESID 115 (L): HA 4.117 4.117 3.931 0.186 RESID 115 (L): CA 58.960 58.960 57.405 1.555 RESID 115 (L): CB 41.125 41.125 41.930 -0.805 RESID 115 (L): H 8.745 8.745 8.993 -0.248 RESID 116 (Q): N 114.490 114.490 116.259 -1.769 RESID 116 (Q): HA 4.262 4.262 4.273 -0.011 RESID 116 (Q): CA 57.127 57.127 56.455 0.672 RESID 116 (Q): CB 28.197 28.197 28.461 -0.264 RESID 116 (Q): H 8.292 8.292 8.270 0.022 RESID 117 (G): N 109.729 109.729 109.178 0.551 RESID 117 (G): CA 45.541 45.541 44.831 0.710 RESID 117 (G): H 7.832 7.832 8.154 -0.322 RESID 118 (W): N 123.807 123.807 123.528 0.279 RESID 118 (W): HA 4.314 4.314 4.814 -0.500 RESID 118 (W): CA 62.294 62.294 55.269 7.025 RESID 118 (W): CB 30.167 30.167 28.587 1.579 RESID 118 (W): H 7.801 7.801 7.721 0.080 RESID 119 (G): N 124.815 124.815 110.169 14.646 RESID 119 (G): CA 45.319 45.319 44.900 0.419 RESID 119 (G): H 7.438 7.438 7.998 -0.560 RESID 120 (Y): N 119.720 119.720 118.096 1.624 RESID 120 (Y): HA 5.202 5.202 5.013 0.189 RESID 120 (Y): CA 57.319 57.319 57.067 0.252 RESID 120 (Y): CB 39.739 39.739 42.795 -3.056 RESID 120 (Y): H 8.281 8.281 7.788 0.493 RESID 121 (C): N 126.117 126.117 122.152 3.965 RESID 121 (C): HA 4.239 4.239 4.758 -0.519 RESID 121 (C): CA 59.697 59.697 58.258 1.439 RESID 121 (C): CB 28.010 28.010 28.224 -0.214 RESID 121 (C): H 9.818 9.818 9.296 0.522 RESID 122 (V): N 106.168 106.168 130.282 -24.114 RESID 122 (V): HA 4.563 4.563 4.248 0.315 RESID 122 (V): CA 62.650 62.650 62.702 -0.052 RESID 122 (V): CB 31.479 31.479 30.575 0.904 RESID 122 (V): H 9.382 9.382 8.781 0.601 RESID 123 (F): N 118.398 118.398 121.817 -3.419 RESID 123 (F): HA 4.861 4.861 4.567 0.294 RESID 123 (F): CA 54.939 54.939 58.065 -3.126 RESID 123 (F): CB 41.640 41.640 39.317 2.323 RESID 123 (F): H 7.842 7.842 8.027 -0.185 RESID 124 (A): N 124.412 124.412 118.422 5.990 RESID 124 (A): HA 3.650 3.650 3.663 -0.013 RESID 124 (A): CA 50.759 50.759 50.504 0.255 RESID 124 (A): CB 22.635 22.635 20.773 1.862 RESID 124 (A): H 7.327 7.327 7.032 0.295 RESID 125 (E): N 115.272 115.272 117.840 -2.568 RESID 125 (E): HA 4.771 4.771 4.698 0.073 RESID 125 (E): CA 54.651 54.651 54.083 0.568 RESID 125 (E): CB 32.770 32.770 33.536 -0.766 RESID 125 (E): H 8.223 8.223 8.179 0.044 RESID 126 (V): N 123.948 123.948 121.441 2.507 RESID 126 (V): HA 3.909 3.909 3.879 0.030 RESID 126 (V): CA 63.265 63.265 63.731 -0.466 RESID 126 (V): CB 31.810 31.810 32.437 -0.627 RESID 126 (V): H 8.786 8.786 8.289 0.497 RESID 127 (V): N 123.644 123.644 126.360 -2.716 RESID 127 (V): HA 4.350 4.350 4.203 0.147 RESID 127 (V): CA 61.494 61.494 63.044 -1.550 RESID 127 (V): CB 32.482 32.482 33.208 -0.726 RESID 127 (V): H 9.096 9.096 8.942 0.154 RESID 128 (D): N 121.165 121.165 119.249 1.916 RESID 128 (D): HA 4.922 4.922 4.825 0.097 RESID 128 (D): CA 54.401 54.401 53.929 0.472 RESID 128 (D): CB 43.049 43.049 44.304 -1.255 RESID 128 (D): H 7.719 7.719 7.681 0.038 RESID 129 (G): N 110.821 110.821 108.681 2.140 RESID 129 (G): CA 45.761 45.761 45.612 0.149 RESID 129 (G): H 8.276 8.276 8.912 -0.636 RESID 130 (M): N 122.991 122.991 120.657 2.334 RESID 130 (M): HA 4.468 4.468 4.251 0.217 RESID 130 (M): CA 55.953 55.953 56.880 -0.927 RESID 130 (M): CB 28.771 28.771 31.212 -2.441 RESID 130 (M): H 8.945 8.945 8.441 0.504 RESID 131 (D): N 117.183 117.183 118.670 -1.487 RESID 131 (D): HA 4.245 4.245 4.434 -0.190 RESID 131 (D): CA 56.639 56.639 57.431 -0.792 RESID 131 (D): CB 38.678 38.678 40.389 -1.711 RESID 131 (D): H 8.924 8.924 8.790 0.134 RESID 132 (V): N 124.340 124.340 120.042 4.298 RESID 132 (V): HA 3.439 3.439 3.754 -0.315 RESID 132 (V): CA 66.015 66.015 65.884 0.131 RESID 132 (V): CB 30.781 30.781 31.967 -1.186 RESID 132 (V): H 7.222 7.222 7.608 -0.386 RESID 133 (V): N 121.730 121.730 120.643 1.087 RESID 133 (V): HA 3.018 3.018 3.437 -0.419 RESID 133 (V): CA 67.076 67.076 66.984 0.092 RESID 133 (V): CB 30.820 30.820 31.401 -0.581 RESID 133 (V): H 7.367 7.367 7.837 -0.470 RESID 134 (D): N 117.555 117.555 117.726 -0.171 RESID 134 (D): HA 4.250 4.250 4.303 -0.053 RESID 134 (D): CA 56.263 56.263 56.936 -0.673 RESID 134 (D): CB 39.812 39.812 41.059 -1.247 RESID 134 (D): H 8.411 8.411 8.300 0.111 RESID 135 (K): N 122.646 122.646 119.091 3.555 RESID 135 (K): HA 4.001 4.001 4.123 -0.122 RESID 135 (K): CA 58.908 58.908 58.166 0.742 RESID 135 (K): CB 32.010 32.010 31.962 0.048 RESID 135 (K): H 7.418 7.418 7.097 0.321 RESID 136 (I): N 121.613 121.613 117.551 4.062 RESID 136 (I): HA 3.062 3.062 3.534 -0.472 RESID 136 (I): CA 65.307 65.307 65.162 0.145 RESID 136 (I): CB 37.299 37.299 37.710 -0.411 RESID 136 (I): H 8.075 8.075 8.143 -0.068 RESID 137 (K): N 113.499 113.499 115.168 -1.669 RESID 137 (K): HA 3.744 3.744 4.231 -0.487 RESID 137 (K): CA 57.888 57.888 57.213 0.675 RESID 137 (K): CB 31.355 31.355 32.379 -1.024 RESID 137 (K): H 7.976 7.976 7.562 0.414 RESID 138 (G): N 104.829 104.829 107.493 -2.664 RESID 138 (G): CA 44.181 44.181 45.180 -0.999 RESID 138 (G): H 6.858 6.858 7.498 -0.640 RESID 139 (V): N 116.189 116.189 120.032 -3.843 RESID 139 (V): HA 4.083 4.083 3.899 0.184 RESID 139 (V): CA 61.744 61.744 64.377 -2.633 RESID 139 (V): CB 32.850 32.850 32.506 0.344 RESID 139 (V): H 7.220 7.220 7.698 -0.478 RESID 140 (A): N 123.097 123.097 118.458 4.639 RESID 140 (A): HA 4.282 4.282 4.570 -0.288 RESID 140 (A): CA 52.850 52.850 51.994 0.856 RESID 140 (A): CB 18.372 18.372 20.196 -1.824 RESID 140 (A): H 8.262 8.262 7.806 0.456 RESID 141 (T): N 113.326 113.326 112.916 0.410 RESID 141 (T): HA 4.925 4.925 5.184 -0.259 RESID 141 (T): CA 59.382 59.382 60.014 -0.632 RESID 141 (T): CB 73.286 73.286 71.461 1.825 RESID 141 (T): H 8.278 8.278 8.188 0.090 RESID 142 (G): N 107.299 107.299 110.126 -2.827 RESID 142 (G): CA 45.172 45.172 45.412 -0.240 RESID 142 (G): H 8.484 8.484 8.781 -0.297 RESID 143 (R): N 120.230 120.230 121.172 -0.942 RESID 143 (R): HA 4.797 4.797 4.430 0.367 RESID 143 (R): CA 55.200 55.200 56.404 -1.204 RESID 143 (R): CB 31.351 31.351 30.597 0.754 RESID 143 (R): H 8.185 8.185 8.114 0.071 RESID 144 (S): N 119.429 119.429 119.204 0.225 RESID 144 (S): HA 4.466 4.466 4.614 -0.148 RESID 144 (S): CA 56.856 56.856 57.073 -0.217 RESID 144 (S): CB 63.174 63.174 64.604 -1.430 RESID 144 (S): H 8.427 8.427 8.824 -0.397 RESID 145 (G): N 117.736 117.736 107.589 10.147 RESID 145 (G): CA 46.686 46.686 46.613 0.073 RESID 145 (G): H 8.902 8.902 8.941 -0.039 RESID 146 (M): N 125.723 125.723 118.814 6.909 RESID 146 (M): HA 4.315 4.315 4.413 -0.098 RESID 146 (M): CA 55.431 55.431 55.464 -0.033 RESID 146 (M): H 8.827 8.827 7.409 1.418 RESID 147 (H): N 121.581 121.581 117.026 4.555 RESID 147 (H): HA 4.424 4.424 4.903 -0.479 RESID 147 (H): CA 56.075 56.075 55.309 0.766 RESID 147 (H): CB 31.593 31.593 32.531 -0.938 RESID 147 (H): H 8.010 8.010 8.262 -0.252 RESID 148 (Q): N 121.305 121.305 123.368 -2.063 RESID 148 (Q): HA 4.470 4.470 4.509 -0.039 RESID 148 (Q): CA 54.464 54.464 55.539 -1.075 RESID 148 (Q): CB 31.691 31.691 30.569 1.122 RESID 148 (Q): H 8.681 8.681 8.827 -0.146 RESID 149 (D): N 117.085 117.085 118.121 -1.036 RESID 149 (D): CB 39.479 39.479 40.273 -0.794 RESID 149 (D): H 8.635 8.635 8.721 -0.086 RESID 150 (V): N 120.313 120.313 112.184 8.129 RESID 150 (V): HA 4.379 4.379 4.518 -0.139 RESID 150 (V): CA 59.168 59.168 59.346 -0.179 RESID 150 (V): CB 33.080 33.080 31.221 1.859 RESID 150 (V): H 8.470 8.470 7.726 0.744 RESID 151 (P): HA 4.414 4.414 4.631 -0.217 RESID 151 (P): CA 63.936 63.936 62.940 0.996 RESID 151 (P): CB 32.176 32.176 31.739 0.437 RESID 152 (K): N 125.675 125.675 122.190 3.485 RESID 152 (K): HA 3.871 3.871 4.253 -0.382 RESID 152 (K): CA 58.601 58.601 57.222 1.379 RESID 152 (K): CB 31.785 31.785 32.768 -0.983 RESID 152 (K): H 8.169 8.169 8.281 -0.112 RESID 153 (E): N 119.081 119.081 121.250 -2.169 RESID 153 (E): HA 4.395 4.395 4.319 0.076 RESID 153 (E): CA 54.216 54.216 55.473 -1.257 RESID 153 (E): CB 30.738 30.738 30.532 0.206 RESID 153 (E): H 7.960 7.960 8.124 -0.164 RESID 154 (D): N 121.884 121.884 121.129 0.755 RESID 154 (D): HA 4.232 4.232 4.587 -0.355 RESID 154 (D): CA 56.100 56.100 53.772 2.328 RESID 154 (D): CB 40.540 40.540 40.518 0.022 RESID 154 (D): H 8.149 8.149 8.586 -0.437 RESID 155 (V): N 129.777 129.777 125.173 4.604 RESID 155 (V): HA 4.439 4.439 4.489 -0.050 RESID 155 (V): CA 62.311 62.311 61.457 0.854 RESID 155 (V): CB 31.469 31.469 31.325 0.144 RESID 155 (V): H 10.043 10.043 8.549 1.494 RESID 156 (I): N 125.807 125.807 123.868 1.939 RESID 156 (I): HA 4.412 4.412 5.363 -0.951 RESID 156 (I): CA 60.685 60.685 58.496 2.189 RESID 156 (I): CB 42.914 42.914 42.603 0.311 RESID 156 (I): H 8.252 8.252 9.223 -0.971 RESID 157 (I): N 126.581 126.581 126.512 0.069 RESID 157 (I): HA 3.679 3.679 4.224 -0.545 RESID 157 (I): CA 62.505 62.505 61.974 0.531 RESID 157 (I): CB 36.372 36.372 36.502 -0.130 RESID 157 (I): H 9.168 9.168 9.099 0.069 RESID 158 (E): N 130.185 130.185 128.994 1.191 RESID 158 (E): HA 4.040 4.040 4.229 -0.189 RESID 158 (E): CA 58.906 58.906 58.686 0.220 RESID 158 (E): CB 29.998 29.998 30.566 -0.568 RESID 158 (E): H 8.910 8.910 8.670 0.240 RESID 159 (S): N 108.037 108.037 111.240 -3.203 RESID 159 (S): HA 4.399 4.399 4.879 -0.480 RESID 159 (S): CA 57.505 57.505 57.497 0.008 RESID 159 (S): CB 64.403 64.403 64.933 -0.530 RESID 159 (S): H 7.772 7.772 8.405 -0.633 RESID 160 (V): N 119.790 119.790 121.509 -1.719 RESID 160 (V): HA 5.175 5.175 5.312 -0.137 RESID 160 (V): CA 60.565 60.565 60.497 0.068 RESID 160 (V): CB 35.015 35.015 35.231 -0.216 RESID 160 (V): H 7.681 7.681 8.260 -0.579 RESID 161 (T): N 122.628 122.628 121.801 0.827 RESID 161 (T): HA 4.662 4.662 4.700 -0.038 RESID 161 (T): CA 61.452 61.452 60.845 0.607 RESID 161 (T): CB 70.781 70.781 71.760 -0.979 RESID 161 (T): H 8.817 8.817 9.266 -0.449 RESID 162 (V): N 129.304 129.304 127.362 1.942 RESID 162 (V): HA 4.487 4.487 4.419 0.068 RESID 162 (V): CA 61.757 61.757 62.103 -0.346 RESID 162 (V): CB 32.482 32.482 31.996 0.486 RESID 162 (V): H 9.075 9.075 8.584 0.491 RESID 163 (S): N 123.979 123.979 124.001 -0.022 RESID 163 (S): HA 4.601 4.601 4.674 -0.073 RESID 163 (S): CA 57.521 57.521 57.384 0.137 RESID 163 (S): CB 64.409 64.409 64.133 0.276 RESID 163 (S): H 8.727 8.727 8.750 -0.023 N HA C CA CB H RESID 3 (T): -1.898 0.189 ----- -0.427 0.715 -0.108 RESID 4 (F): -0.728 -0.096 ----- -0.920 -1.025 0.312 RESID 5 (H): 0.463 0.427 ----- -1.337 -4.161 -0.335 RESID 6 (T): -0.642 1.235 ----- 1.139 1.148 -0.368 RESID 7 (N): -0.524 -0.010 ----- 0.048 -3.125 0.639 RESID 8 (H): 2.502 -0.349 ----- 1.136 1.229 1.390 RESID 9 (G): 0.110 ----- ----- -1.136 ----- -0.328 RESID 10 (D): 1.357 0.816 ----- -0.913 0.124 0.459 RESID 11 (I): -2.604 -0.306 ----- 1.143 -0.618 0.003 RESID 12 (V): 4.941 -0.346 ----- 1.690 -2.827 -0.003 RESID 13 (I): 2.150 -0.131 ----- 0.057 -0.443 0.382 RESID 14 (K): -0.044 0.140 ----- -0.704 0.298 -0.046 RESID 15 (T): -4.013 -0.159 ----- -0.969 -0.369 -0.065 RESID 16 (F): -1.781 0.514 ----- -1.375 -0.496 -0.617 RESID 17 (D): -2.806 -0.821 ----- 0.430 -2.048 0.918 RESID 18 (D): -7.344 -0.143 ----- -1.340 -0.868 -0.068 RESID 19 (K): 1.133 0.049 ----- -0.906 0.169 -0.235 RESID 20 (A): 2.087 -0.427 ----- -0.658 -0.678 -0.674 RESID 21 (P): ----- 0.123 ----- 0.664 -0.300 ----- RESID 22 (E): 3.805 -0.138 ----- 0.454 -0.312 1.624 RESID 23 (T): 4.264 -0.496 ----- -0.644 -0.945 0.549 RESID 24 (V): 4.001 -0.330 ----- 1.628 -0.211 0.751 RESID 25 (K): 0.341 -0.117 ----- 0.791 -0.285 -0.833 RESID 26 (N): -1.342 -0.414 ----- 0.519 2.211 -0.484 RESID 27 (F): -2.031 0.099 ----- 0.155 0.891 -0.463 RESID 28 (L): 1.074 0.132 ----- 0.021 0.034 0.795 RESID 29 (D): 2.264 0.010 ----- 0.180 -1.326 -0.226 RESID 30 (Y): -0.431 -0.367 ----- 0.033 -0.733 -0.237 RESID 31 (C): -1.726 -0.169 ----- 0.568 0.158 0.064 RESID 32 (R): 1.496 -0.246 ----- 1.099 0.464 0.851 RESID 33 (E): -0.293 -0.148 ----- -0.068 -0.189 0.054 RESID 34 (G): 0.651 ----- ----- 0.094 ----- -0.037 RESID 35 (F): 0.727 -0.595 ----- 2.179 0.532 -0.365 RESID 36 (Y): -4.592 -0.035 ----- -0.821 -1.091 -1.100 RESID 37 (N): 2.281 -0.792 ----- 0.207 -2.457 -0.605 RESID 38 (N): 1.881 -0.357 ----- 0.254 0.915 0.461 RESID 39 (T): -3.388 -0.306 ----- -0.062 1.657 -0.060 RESID 40 (I): -6.550 0.345 ----- 0.404 -2.390 -0.482 RESID 41 (F): 0.757 0.179 ----- 0.671 -1.822 -0.454 RESID 42 (H): 1.909 -0.510 ----- 1.364 0.281 -0.430 RESID 43 (R): 3.668 0.023 ----- 0.231 -0.605 -0.192 RESID 44 (V): 4.164 -0.702 ----- 1.726 -0.523 0.503 RESID 45 (I): 1.460 -0.219 ----- 0.643 -2.336 0.107 RESID 46 (N): 1.059 -0.419 ----- 0.060 -1.877 0.247 RESID 47 (G): 3.044 ----- ----- 0.109 ----- -1.322 RESID 48 (F): -2.135 0.299 ----- 1.429 -2.787 0.102 RESID 49 (M): -0.017 0.465 ----- 1.630 1.965 1.256 RESID 50 (I): -2.287 -0.121 ----- 0.612 -1.015 0.130 RESID 51 (Q): 4.020 0.271 ----- 0.346 -1.171 0.878 RESID 52 (G): 3.788 ----- ----- 1.272 ----- -0.354 RESID 53 (G): -0.558 ----- ----- -0.467 ----- 0.152 RESID 54 (G): 23.005 ----- ----- 0.045 ----- 0.926 RESID 55 (F): 4.478 0.011 ----- 0.284 -0.844 2.056 RESID 56 (E): 0.520 -0.285 ----- 0.978 -1.025 0.372 RESID 57 (P): ----- -0.329 ----- 0.244 -0.765 ----- RESID 58 (G): 8.976 ----- ----- 0.236 ----- 1.450 RESID 59 (M): -2.144 0.141 ----- -1.280 -3.157 0.268 RESID 60 (K): -0.183 0.080 ----- -0.950 -0.387 -0.640 RESID 61 (Q): 3.697 -0.819 ----- 0.533 -1.156 0.242 RESID 62 (K): 1.120 -0.123 ----- 0.578 0.303 -0.785 RESID 63 (A): 1.989 -0.189 ----- 1.094 1.177 -0.374 RESID 64 (T): -3.368 0.276 ----- -2.103 2.614 0.262 RESID 65 (K): -7.922 -0.142 ----- 0.317 -2.920 -0.401 RESID 66 (E): -0.687 0.039 ----- -0.426 0.265 -0.788 RESID 67 (P): ----- 0.328 ----- -1.064 0.487 ----- RESID 68 (I): -10.966 0.011 ----- -1.116 1.513 -0.606 RESID 69 (K): -1.892 -0.685 ----- -0.272 -0.889 -0.588 RESID 70 (N): 5.713 -0.644 ----- 0.665 -1.585 1.615 RESID 71 (E): 0.686 0.237 ----- -0.998 1.010 -0.431 RESID 72 (A): -2.572 0.098 ----- 0.432 -0.245 1.311 RESID 73 (N): -1.187 0.434 ----- -1.817 -2.969 -0.241 RESID 74 (N): 2.883 -0.194 ----- -0.957 -0.357 1.090 RESID 75 (G): 1.620 ----- ----- 0.308 ----- 0.412 RESID 76 (L): 0.201 -0.071 ----- -0.793 -1.816 0.215 RESID 77 (K): 0.613 -0.447 ----- 0.134 -1.403 -0.130 RESID 78 (N): 2.942 -0.488 ----- 1.683 -3.612 0.282 RESID 79 (T): 0.794 -0.587 ----- 0.423 -1.473 -0.289 RESID 80 (R): 2.546 -0.856 ----- 1.278 -0.545 -0.061 RESID 81 (G): 2.004 ----- ----- -0.353 ----- -0.270 RESID 82 (T): -0.891 0.005 ----- 1.869 0.699 0.459 RESID 83 (L): -1.721 -0.142 ----- 0.398 -2.520 -0.446 RESID 84 (A): -2.116 0.233 ----- -0.577 1.376 0.102 RESID 85 (M): -3.829 0.481 ----- -0.023 -2.033 -0.720 RESID 86 (A): -0.413 -0.019 ----- -0.187 -0.971 -0.376 RESID 87 (R): -3.797 -0.247 ----- 0.802 -2.709 -0.294 RESID 88 (T): -3.577 0.390 ----- -4.298 -1.162 -0.644 RESID 89 (Q): 1.023 -0.588 ----- 2.655 -1.769 -0.120 RESID 90 (A): -1.642 -0.349 ----- -0.525 -1.293 -0.015 RESID 91 (P): ----- -0.482 ----- 1.267 -1.680 ----- RESID 92 (H): 4.165 -0.101 ----- -1.107 -1.082 -0.106 RESID 93 (S): -6.781 -0.281 ----- -0.074 2.326 -1.391 RESID 94 (A): 4.680 -0.729 ----- 2.820 1.159 1.107 RESID 95 (T): -5.558 0.201 ----- -3.638 0.511 0.719 RESID 96 (A): -1.841 -0.463 ----- -0.157 3.584 -0.233 RESID 97 (Q): -2.363 -0.594 ----- 2.758 -0.534 -0.098 RESID 98 (F): -1.669 0.270 ----- -1.241 0.062 -1.015 RESID 99 (F): 1.808 0.554 ----- -0.432 1.892 0.914 RESID 100 (I): -2.839 0.019 ----- -0.776 0.179 0.546 RESID 101 (N): -1.698 -0.229 ----- 2.368 1.917 -0.346 RESID 102 (V): -5.459 0.463 ----- -0.912 -1.973 -0.173 RESID 103 (V): 3.656 -0.080 ----- 0.692 1.367 0.563 RESID 104 (D): -3.196 -0.366 ----- 0.600 -1.858 -0.278 RESID 105 (N): 4.852 0.228 ----- -0.456 0.206 0.245 RESID 106 (D): -0.801 0.008 ----- -0.704 -1.170 -0.542 RESID 107 (F): 0.416 0.134 ----- -1.665 -1.231 -0.370 RESID 108 (L): 3.914 0.024 ----- -0.847 0.617 -0.087 RESID 109 (N): -1.454 0.252 ----- -0.079 -0.963 -0.425 RESID 110 (F): 2.610 -0.441 ----- -0.722 -0.375 0.889 RESID 111 (S): 1.362 -0.279 ----- -0.249 0.297 1.586 RESID 112 (G): 1.830 ----- ----- 0.053 ----- -1.716 RESID 113 (E): 0.301 -0.839 ----- -2.381 -2.374 -0.270 RESID 114 (S): 5.256 -0.174 ----- -0.920 ----- -0.455 RESID 115 (L): -5.486 0.186 ----- 1.555 -0.805 -0.248 RESID 116 (Q): -1.769 -0.011 ----- 0.672 -0.264 0.022 RESID 117 (G): 0.551 ----- ----- 0.710 ----- -0.322 RESID 118 (W): 0.279 -0.500 ----- 7.025 1.579 0.080 RESID 119 (G): 14.646 ----- ----- 0.419 ----- -0.560 RESID 120 (Y): 1.624 0.189 ----- 0.252 -3.056 0.493 RESID 121 (C): 3.965 -0.519 ----- 1.439 -0.214 0.522 RESID 122 (V): -24.114 0.315 ----- -0.052 0.904 0.601 RESID 123 (F): -3.419 0.294 ----- -3.126 2.323 -0.185 RESID 124 (A): 5.990 -0.013 ----- 0.255 1.862 0.295 RESID 125 (E): -2.568 0.073 ----- 0.568 -0.766 0.044 RESID 126 (V): 2.507 0.030 ----- -0.466 -0.627 0.497 RESID 127 (V): -2.716 0.147 ----- -1.550 -0.726 0.154 RESID 128 (D): 1.916 0.097 ----- 0.472 -1.255 0.038 RESID 129 (G): 2.140 ----- ----- 0.149 ----- -0.636 RESID 130 (M): 2.334 0.217 ----- -0.927 -2.441 0.504 RESID 131 (D): -1.487 -0.190 ----- -0.792 -1.711 0.134 RESID 132 (V): 4.298 -0.315 ----- 0.131 -1.186 -0.386 RESID 133 (V): 1.087 -0.419 ----- 0.092 -0.581 -0.470 RESID 134 (D): -0.171 -0.053 ----- -0.673 -1.247 0.111 RESID 135 (K): 3.555 -0.122 ----- 0.742 0.048 0.321 RESID 136 (I): 4.062 -0.472 ----- 0.145 -0.411 -0.068 RESID 137 (K): -1.669 -0.487 ----- 0.675 -1.024 0.414 RESID 138 (G): -2.664 ----- ----- -0.999 ----- -0.640 RESID 139 (V): -3.843 0.184 ----- -2.633 0.344 -0.478 RESID 140 (A): 4.639 -0.288 ----- 0.856 -1.824 0.456 RESID 141 (T): 0.410 -0.259 ----- -0.632 1.825 0.090 RESID 142 (G): -2.827 ----- ----- -0.240 ----- -0.297 RESID 143 (R): -0.942 0.367 ----- -1.204 0.754 0.071 RESID 144 (S): 0.225 -0.148 ----- -0.217 -1.430 -0.397 RESID 145 (G): 10.147 ----- ----- 0.073 ----- -0.039 RESID 146 (M): 6.909 -0.098 ----- -0.033 ----- 1.418 RESID 147 (H): 4.555 -0.479 ----- 0.766 -0.938 -0.252 RESID 148 (Q): -2.063 -0.039 ----- -1.075 1.122 -0.146 RESID 149 (D): -1.036 ----- ----- ----- -0.794 -0.086 RESID 150 (V): 8.129 -0.139 ----- -0.179 1.859 0.744 RESID 151 (P): ----- -0.217 ----- 0.996 0.437 ----- RESID 152 (K): 3.485 -0.382 ----- 1.379 -0.983 -0.112 RESID 153 (E): -2.169 0.076 ----- -1.257 0.206 -0.164 RESID 154 (D): 0.755 -0.355 ----- 2.328 0.022 -0.437 RESID 155 (V): 4.604 -0.050 ----- 0.854 0.144 1.494 RESID 156 (I): 1.939 -0.951 ----- 2.189 0.311 -0.971 RESID 157 (I): 0.069 -0.545 ----- 0.531 -0.130 0.069 RESID 158 (E): 1.191 -0.189 ----- 0.220 -0.568 0.240 RESID 159 (S): -3.203 -0.480 ----- 0.008 -0.530 -0.633 RESID 160 (V): -1.719 -0.137 ----- 0.068 -0.216 -0.579 RESID 161 (T): 0.827 -0.038 ----- 0.607 -0.979 -0.449 RESID 162 (V): 1.942 0.068 ----- -0.346 0.486 0.491 RESID 163 (S): -0.022 -0.073 ----- 0.137 0.276 -0.023 DATA CS_STAT_INFO N RMS: 4.350 ppm Count: 157 Average Difference: -0.420 +/- 4.344 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 161 Average Difference: 0.101 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 161 Average Difference: -0.089 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 144 Average Difference: 0.440 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 157 Average Difference: -0.030 +/- 0.627 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.026 2.750 RESID 2 (V): HA 4.775 4.775 4.772 0.003 RESID 2 (V): CA 61.024 61.024 60.679 0.344 RESID 2 (V): CB 35.131 35.131 34.727 0.404 RESID 2 (V): H 8.961 8.961 8.974 -0.013 RESID 3 (T): N 121.749 121.749 123.696 -1.947 RESID 3 (T): HA 5.053 5.053 4.891 0.162 RESID 3 (T): CA 61.176 61.176 61.452 -0.276 RESID 3 (T): CB 70.356 70.356 69.453 0.903 RESID 3 (T): H 8.912 8.912 9.017 -0.105 RESID 4 (F): N 125.726 125.726 127.049 -1.323 RESID 4 (F): HA 4.795 4.795 4.732 0.063 RESID 4 (F): CA 54.011 54.011 55.227 -1.216 RESID 4 (F): CB 38.721 38.721 39.090 -0.369 RESID 4 (F): H 9.442 9.442 9.091 0.351 RESID 5 (H): N 125.337 125.337 125.863 -0.526 RESID 5 (H): HA 5.349 5.349 5.222 0.127 RESID 5 (H): CA 54.308 54.308 55.620 -1.312 RESID 5 (H): CB 26.517 26.517 30.399 -3.882 RESID 5 (H): H 8.897 8.897 9.309 -0.412 RESID 6 (T): N 115.752 115.752 116.625 -0.873 RESID 6 (T): HA 6.126 6.126 4.959 1.167 RESID 6 (T): CA 60.220 60.220 59.213 1.007 RESID 6 (T): CB 72.515 72.515 71.159 1.357 RESID 6 (T): H 7.881 7.881 8.923 -1.042 RESID 7 (N): N 119.451 119.451 119.000 0.451 RESID 7 (N): HA 4.575 4.575 4.617 -0.042 RESID 7 (N): CA 54.493 54.493 54.347 0.145 RESID 7 (N): CB 35.334 35.334 38.569 -3.235 RESID 7 (N): H 9.334 9.334 8.531 0.803 RESID 8 (H): N 118.490 118.490 116.009 2.481 RESID 8 (H): HA 4.491 4.491 4.836 -0.345 RESID 8 (H): CA 56.790 56.790 55.388 1.402 RESID 8 (H): CB 32.634 32.634 31.568 1.066 RESID 8 (H): H 8.663 8.663 7.170 1.493 RESID 9 (G): N 108.550 108.550 109.425 -0.875 RESID 9 (G): CA 43.600 43.600 44.753 -1.153 RESID 9 (G): H 7.320 7.320 7.714 -0.394 RESID 10 (D): N 123.900 123.900 125.662 -1.762 RESID 10 (D): HA 5.620 5.620 4.799 0.821 RESID 10 (D): CA 54.310 54.310 55.054 -0.744 RESID 10 (D): CB 41.500 41.500 41.567 -0.067 RESID 10 (D): H 8.857 8.857 8.335 0.522 RESID 11 (I): N 121.150 121.150 120.300 0.850 RESID 11 (I): HA 4.336 4.336 4.594 -0.258 RESID 11 (I): CA 61.276 61.276 60.087 1.189 RESID 11 (I): CB 41.659 41.659 41.573 0.086 RESID 11 (I): H 8.638 8.638 8.825 -0.187 RESID 12 (V): N 129.487 129.487 125.013 4.474 RESID 12 (V): HA 4.531 4.531 4.731 -0.200 RESID 12 (V): CA 62.310 62.310 60.593 1.717 RESID 12 (V): CB 32.242 32.242 33.822 -1.580 RESID 12 (V): H 8.771 8.771 8.811 -0.040 RESID 13 (I): N 127.702 127.702 126.584 1.118 RESID 13 (I): HA 4.670 4.670 4.704 -0.034 RESID 13 (I): CA 59.738 59.738 59.711 0.027 RESID 13 (I): CB 41.559 41.559 41.880 -0.321 RESID 13 (I): H 9.527 9.527 9.050 0.477 RESID 14 (K): N 126.574 126.574 126.497 0.077 RESID 14 (K): HA 4.777 4.777 4.542 0.235 RESID 14 (K): CA 53.843 53.843 54.346 -0.503 RESID 14 (K): CB 35.500 35.500 35.036 0.464 RESID 14 (K): H 8.684 8.684 8.736 -0.052 RESID 15 (T): N 113.811 113.811 117.888 -4.077 RESID 15 (T): HA 4.130 4.130 4.165 -0.035 RESID 15 (T): CA 59.806 59.806 60.954 -1.148 RESID 15 (T): CB 69.319 69.319 69.495 -0.176 RESID 15 (T): H 8.343 8.343 8.415 -0.072 RESID 16 (F): N 122.611 122.611 123.583 -0.972 RESID 16 (F): HA 5.275 5.275 4.743 0.532 RESID 16 (F): CA 53.290 53.290 54.584 -1.294 RESID 16 (F): CB 36.370 36.370 37.023 -0.653 RESID 16 (F): H 8.315 8.315 8.825 -0.510 RESID 17 (D): N 120.182 120.182 122.841 -2.659 RESID 17 (D): HA 3.762 3.762 4.552 -0.790 RESID 17 (D): CA 57.958 57.958 57.524 0.434 RESID 17 (D): CB 38.949 38.949 40.951 -2.002 RESID 17 (D): H 9.106 9.106 8.236 0.870 RESID 18 (D): N 111.686 111.686 117.998 -6.312 RESID 18 (D): HA 4.375 4.375 4.562 -0.188 RESID 18 (D): CA 55.023 55.023 56.181 -1.158 RESID 18 (D): CB 39.763 39.763 40.801 -1.038 RESID 18 (D): H 8.584 8.584 8.758 -0.174 RESID 19 (K): N 118.003 118.003 116.559 1.444 RESID 19 (K): HA 4.436 4.436 4.390 0.046 RESID 19 (K): CA 55.387 55.387 55.668 -0.281 RESID 19 (K): CB 33.867 33.867 33.402 0.465 RESID 19 (K): H 7.333 7.333 7.448 -0.115 RESID 20 (A): N 123.657 123.657 121.261 2.396 RESID 20 (A): HA 4.618 4.618 5.023 -0.405 RESID 20 (A): CA 50.117 50.117 51.032 -0.916 RESID 20 (A): CB 18.235 18.235 18.820 -0.585 RESID 20 (A): H 7.560 7.560 8.273 -0.713 RESID 21 (P): HA 4.424 4.424 4.277 0.147 RESID 21 (P): CA 66.277 66.277 65.684 0.592 RESID 21 (P): CB 31.508 31.508 31.786 -0.278 RESID 22 (E): N 122.557 122.557 118.241 4.316 RESID 22 (E): HA 4.012 4.012 4.162 -0.150 RESID 22 (E): CA 59.624 59.624 59.192 0.432 RESID 22 (E): CB 28.480 28.480 29.015 -0.535 RESID 22 (E): H 9.855 9.855 8.104 1.751 RESID 23 (T): N 122.201 122.201 117.559 4.642 RESID 23 (T): HA 3.584 3.584 4.110 -0.526 RESID 23 (T): CA 66.554 66.554 66.830 -0.276 RESID 23 (T): CB 67.614 67.614 68.775 -1.161 RESID 23 (T): H 9.390 9.390 8.862 0.528 RESID 24 (V): N 125.111 125.111 121.674 3.437 RESID 24 (V): HA 3.485 3.485 3.758 -0.273 RESID 24 (V): CA 68.307 68.307 67.047 1.260 RESID 24 (V): CB 30.889 30.889 31.277 -0.389 RESID 24 (V): H 9.359 9.359 8.659 0.700 RESID 25 (K): N 121.050 121.050 120.259 0.791 RESID 25 (K): HA 3.868 3.868 3.957 -0.089 RESID 25 (K): CA 60.239 60.239 59.511 0.728 RESID 25 (K): CB 31.697 31.697 31.916 -0.219 RESID 25 (K): H 7.686 7.686 8.410 -0.724 RESID 26 (N): N 116.337 116.337 117.597 -1.260 RESID 26 (N): HA 4.056 4.056 4.435 -0.379 RESID 26 (N): CA 56.559 56.559 56.121 0.438 RESID 26 (N): CB 40.692 40.692 38.467 2.225 RESID 26 (N): H 7.535 7.535 7.859 -0.324 RESID 27 (F): N 119.858 119.858 121.879 -2.021 RESID 27 (F): HA 4.539 4.539 4.436 0.103 RESID 27 (F): CA 60.933 60.933 61.690 -0.756 RESID 27 (F): CB 39.831 39.831 39.205 0.626 RESID 27 (F): H 7.867 7.867 8.049 -0.181 RESID 28 (L): N 120.761 120.761 120.038 0.723 RESID 28 (L): HA 3.743 3.743 3.921 -0.178 RESID 28 (L): CA 57.868 57.868 58.183 -0.315 RESID 28 (L): CB 41.254 41.254 41.419 -0.165 RESID 28 (L): H 9.377 9.377 8.809 0.568 RESID 29 (D): N 121.607 121.607 119.335 2.272 RESID 29 (D): HA 4.295 4.295 4.296 -0.001 RESID 29 (D): CA 57.829 57.829 57.663 0.166 RESID 29 (D): CB 39.026 39.026 40.385 -1.359 RESID 29 (D): H 8.374 8.374 8.536 -0.162 RESID 30 (Y): N 118.959 118.959 119.516 -0.557 RESID 30 (Y): HA 4.005 4.005 4.186 -0.181 RESID 30 (Y): CA 61.747 61.747 61.584 0.163 RESID 30 (Y): CB 37.739 37.739 37.776 -0.037 RESID 30 (Y): H 7.287 7.287 7.420 -0.133 RESID 31 (C): N 116.202 116.202 117.837 -1.635 RESID 31 (C): HA 4.034 4.034 4.226 -0.192 RESID 31 (C): CA 64.403 64.403 63.976 0.427 RESID 31 (C): CB 27.221 27.221 27.273 -0.052 RESID 31 (C): H 8.336 8.336 8.216 0.120 RESID 32 (R): N 121.949 121.949 120.563 1.386 RESID 32 (R): HA 3.862 3.862 4.122 -0.260 RESID 32 (R): CA 59.719 59.719 58.704 1.015 RESID 32 (R): CB 30.374 30.374 30.014 0.360 RESID 32 (R): H 9.077 9.077 8.303 0.774 RESID 33 (E): N 116.667 116.667 116.581 0.086 RESID 33 (E): HA 4.187 4.187 4.345 -0.158 RESID 33 (E): CA 56.448 56.448 56.332 0.116 RESID 33 (E): CB 29.258 29.258 29.963 -0.706 RESID 33 (E): H 7.920 7.920 7.605 0.315 RESID 34 (G): N 107.273 107.273 106.979 0.294 RESID 34 (G): CA 45.398 45.398 45.264 0.134 RESID 34 (G): H 7.533 7.533 7.977 -0.444 RESID 35 (F): N 122.134 122.134 122.113 0.021 RESID 35 (F): HA 3.665 3.665 4.046 -0.381 RESID 35 (F): CA 61.605 61.605 61.765 -0.160 RESID 35 (F): CB 40.070 40.070 39.400 0.670 RESID 35 (F): H 8.129 8.129 8.325 -0.196 RESID 36 (Y): N 111.250 111.250 114.260 -3.010 RESID 36 (Y): HA 4.324 4.324 4.152 0.172 RESID 36 (Y): CA 57.678 57.678 58.643 -0.965 RESID 36 (Y): CB 37.460 37.460 37.803 -0.343 RESID 36 (Y): H 7.355 7.355 8.335 -0.980 RESID 37 (N): N 121.890 121.890 119.733 2.157 RESID 37 (N): HA 3.825 3.825 4.492 -0.667 RESID 37 (N): CA 54.179 54.179 54.302 -0.123 RESID 37 (N): CB 35.855 35.855 37.966 -2.111 RESID 37 (N): H 7.106 7.106 7.611 -0.505 RESID 38 (N): N 121.572 121.572 116.967 4.605 RESID 38 (N): HA 4.048 4.048 4.369 -0.321 RESID 38 (N): CA 54.720 54.720 54.577 0.143 RESID 38 (N): CB 38.538 38.538 37.893 0.645 RESID 38 (N): H 9.235 9.235 9.089 0.146 RESID 39 (T): N 104.540 104.540 107.953 -3.413 RESID 39 (T): HA 5.006 5.006 5.078 -0.072 RESID 39 (T): CA 59.979 59.979 61.086 -1.107 RESID 39 (T): CB 72.789 72.789 70.004 2.784 RESID 39 (T): H 7.328 7.328 7.634 -0.306 RESID 40 (I): N 108.904 108.904 117.225 -8.321 RESID 40 (I): HA 5.669 5.669 5.089 0.580 RESID 40 (I): CA 58.800 58.800 58.924 -0.124 RESID 40 (I): CB 39.724 39.724 40.435 -0.712 RESID 40 (I): H 7.943 7.943 8.570 -0.627 RESID 41 (F): N 122.068 122.068 122.700 -0.632 RESID 41 (F): HA 4.960 4.960 4.662 0.298 RESID 41 (F): CA 58.817 58.817 57.653 1.164 RESID 41 (F): CB 37.410 37.410 37.404 0.006 RESID 41 (F): H 8.289 8.289 8.646 -0.357 RESID 42 (H): N 121.477 121.477 117.828 3.649 RESID 42 (H): HA 4.276 4.276 4.468 -0.192 RESID 42 (H): CA 56.598 56.598 56.969 -0.371 RESID 42 (H): CB 31.663 31.663 30.156 1.507 RESID 42 (H): H 7.862 7.862 7.788 0.074 RESID 43 (R): N 123.403 123.403 119.642 3.761 RESID 43 (R): HA 4.616 4.616 4.824 -0.208 RESID 43 (R): CA 55.318 55.318 54.955 0.364 RESID 43 (R): CB 32.275 32.275 32.833 -0.557 RESID 43 (R): H 6.933 6.933 7.295 -0.362 RESID 44 (V): N 129.359 129.359 126.344 3.015 RESID 44 (V): HA 4.140 4.140 4.446 -0.306 RESID 44 (V): CA 62.374 62.374 61.070 1.304 RESID 44 (V): CB 35.191 35.191 35.453 -0.262 RESID 44 (V): H 9.023 9.023 8.172 0.851 RESID 45 (I): N 126.532 126.532 127.611 -1.079 RESID 45 (I): HA 4.236 4.236 4.559 -0.323 RESID 45 (I): CA 60.464 60.464 59.873 0.591 RESID 45 (I): CB 39.950 39.950 42.851 -2.901 RESID 45 (I): H 8.243 8.243 8.299 -0.056 RESID 46 (N): N 128.015 128.015 125.007 3.008 RESID 46 (N): HA 4.161 4.161 4.704 -0.543 RESID 46 (N): CA 54.341 54.341 54.034 0.307 RESID 46 (N): CB 36.674 36.674 38.691 -2.017 RESID 46 (N): H 9.127 9.127 8.644 0.483 RESID 47 (G): N 110.314 110.314 107.581 2.733 RESID 47 (G): CA 45.630 45.630 45.666 -0.036 RESID 47 (G): H 7.542 7.542 8.847 -1.305 RESID 48 (F): N 116.701 116.701 118.595 -1.894 RESID 48 (F): HA 5.142 5.142 4.802 0.340 RESID 48 (F): CA 57.500 57.500 56.232 1.268 RESID 48 (F): CB 38.328 38.328 41.194 -2.866 RESID 48 (F): H 7.800 7.800 7.542 0.258 RESID 49 (M): N 117.710 117.710 117.990 -0.280 RESID 49 (M): HA 5.027 5.027 4.585 0.442 RESID 49 (M): CA 55.009 55.009 53.310 1.699 RESID 49 (M): CB 35.120 35.120 33.583 1.537 RESID 49 (M): H 8.363 8.363 7.028 1.335 RESID 50 (I): N 110.774 110.774 113.523 -2.749 RESID 50 (I): HA 4.867 4.867 4.876 -0.009 RESID 50 (I): CA 59.735 59.735 59.268 0.467 RESID 50 (I): CB 40.261 40.261 40.925 -0.664 RESID 50 (I): H 7.749 7.749 7.680 0.069 RESID 51 (Q): N 127.997 127.997 124.529 3.468 RESID 51 (Q): HA 5.201 5.201 5.024 0.177 RESID 51 (Q): CA 54.052 54.052 53.824 0.228 RESID 51 (Q): CB 31.684 31.684 32.884 -1.200 RESID 51 (Q): H 9.198 9.198 7.978 1.220 RESID 52 (G): N 111.413 111.413 107.962 3.451 RESID 52 (G): CA 45.293 45.293 44.272 1.021 RESID 52 (G): H 8.037 8.037 8.449 -0.412 RESID 53 (G): N 106.177 106.177 107.265 -1.088 RESID 53 (G): CA 46.077 46.077 46.078 -0.001 RESID 53 (G): H 8.334 8.334 7.977 0.357 RESID 54 (G): N 129.939 129.939 106.595 23.344 RESID 54 (G): CA 44.412 44.412 44.463 -0.051 RESID 54 (G): H 9.068 9.068 8.538 0.530 RESID 55 (F): N 121.195 121.195 116.332 4.863 RESID 55 (F): HA 4.887 4.887 5.257 -0.370 RESID 55 (F): CA 56.698 56.698 56.104 0.594 RESID 55 (F): CB 41.846 41.846 42.442 -0.596 RESID 55 (F): H 9.329 9.329 7.400 1.929 RESID 56 (E): N 120.126 120.126 120.390 -0.264 RESID 56 (E): HA 4.848 4.848 5.074 -0.227 RESID 56 (E): CA 54.199 54.199 53.697 0.502 RESID 56 (E): CB 29.452 29.452 29.479 -0.027 RESID 56 (E): H 8.531 8.531 8.447 0.084 RESID 57 (P): HA 3.990 3.990 4.332 -0.342 RESID 57 (P): CA 64.863 64.863 64.014 0.849 RESID 57 (P): CB 30.868 30.868 31.714 -0.846 RESID 58 (G): N 113.477 113.477 105.017 8.460 RESID 58 (G): CA 44.366 44.366 44.250 0.116 RESID 58 (G): H 9.454 9.454 7.918 1.536 RESID 59 (M): N 114.007 114.007 117.279 -3.272 RESID 59 (M): HA 3.946 3.946 3.670 0.276 RESID 59 (M): CA 54.650 54.650 55.962 -1.312 RESID 59 (M): CB 25.875 25.875 28.988 -3.112 RESID 59 (M): H 8.027 8.027 7.902 0.125 RESID 60 (K): N 120.420 120.420 119.989 0.431 RESID 60 (K): HA 4.466 4.466 4.529 -0.063 RESID 60 (K): CA 54.958 54.958 55.282 -0.324 RESID 60 (K): CB 32.310 32.310 33.407 -1.097 RESID 60 (K): H 6.996 6.996 7.653 -0.657 RESID 61 (Q): N 130.250 130.250 125.604 4.646 RESID 61 (Q): HA 3.386 3.386 4.255 -0.869 RESID 61 (Q): CA 56.779 56.779 56.718 0.061 RESID 61 (Q): CB 28.441 28.441 29.413 -0.972 RESID 61 (Q): H 8.965 8.965 8.777 0.188 RESID 62 (K): N 126.196 126.196 125.791 0.405 RESID 62 (K): HA 4.130 4.130 4.218 -0.088 RESID 62 (K): CA 56.690 56.690 56.079 0.611 RESID 62 (K): CB 32.772 32.772 33.051 -0.279 RESID 62 (K): H 7.323 7.323 7.636 -0.313 RESID 63 (A): N 127.588 127.588 123.769 3.819 RESID 63 (A): HA 4.284 4.284 4.495 -0.211 RESID 63 (A): CA 52.645 52.645 51.824 0.821 RESID 63 (A): CB 18.373 18.373 17.401 0.972 RESID 63 (A): H 8.458 8.458 8.698 -0.240 RESID 64 (T): N 111.370 111.370 114.755 -3.385 RESID 64 (T): HA 4.550 4.550 4.087 0.463 RESID 64 (T): CA 60.554 60.554 62.496 -1.942 RESID 64 (T): CB 71.700 71.700 68.344 3.356 RESID 64 (T): H 8.122 8.122 7.764 0.358 RESID 65 (K): N 118.451 118.451 126.736 -8.285 RESID 65 (K): HA 4.419 4.419 4.508 -0.089 RESID 65 (K): CA 55.346 55.346 54.842 0.504 RESID 65 (K): CB 32.482 32.482 35.258 -2.776 RESID 65 (K): H 7.879 7.879 8.122 -0.243 RESID 66 (E): N 118.805 118.805 119.483 -0.678 RESID 66 (E): HA 4.157 4.157 4.104 0.053 RESID 66 (E): CA 55.882 55.882 56.270 -0.388 RESID 66 (E): CB 28.350 28.350 28.075 0.275 RESID 66 (E): H 7.872 7.872 8.649 -0.777 RESID 67 (P): HA 4.854 4.854 4.499 0.355 RESID 67 (P): CA 62.155 62.155 63.294 -1.139 RESID 67 (P): CB 32.690 32.690 32.279 0.411 RESID 68 (I): N 112.686 112.686 123.424 -10.738 RESID 68 (I): HA 4.437 4.437 4.536 -0.099 RESID 68 (I): CA 58.971 58.971 59.683 -0.712 RESID 68 (I): CB 41.525 41.525 40.833 0.692 RESID 68 (I): H 8.235 8.235 8.416 -0.181 RESID 69 (K): N 121.199 121.199 122.073 -0.874 RESID 69 (K): HA 3.941 3.941 4.610 -0.669 RESID 69 (K): CA 55.060 55.060 55.234 -0.174 RESID 69 (K): CB 32.140 32.140 32.914 -0.774 RESID 69 (K): H 7.849 7.849 8.262 -0.413 RESID 70 (N): N 126.585 126.585 120.105 6.480 RESID 70 (N): HA 4.222 4.222 4.738 -0.516 RESID 70 (N): CA 53.328 53.328 53.767 -0.439 RESID 70 (N): CB 37.137 37.137 38.721 -1.584 RESID 70 (N): H 10.816 10.816 9.036 1.780 RESID 71 (E): N 126.223 126.223 124.869 1.354 RESID 71 (E): HA 4.653 4.653 4.567 0.086 RESID 71 (E): CA 55.597 55.597 56.130 -0.533 RESID 71 (E): CB 29.780 29.780 29.712 0.068 RESID 71 (E): H 8.202 8.202 8.766 -0.564 RESID 72 (A): N 120.736 120.736 121.935 -1.199 RESID 72 (A): HA 4.232 4.232 4.258 -0.026 RESID 72 (A): CA 55.120 55.120 53.924 1.196 RESID 72 (A): CB 18.506 18.506 19.530 -1.024 RESID 72 (A): H 9.149 9.149 8.322 0.827 RESID 73 (N): N 114.744 114.744 117.604 -2.860 RESID 73 (N): HA 3.181 3.181 3.418 -0.237 RESID 73 (N): CA 52.331 52.331 51.944 0.387 RESID 73 (N): CB 34.676 34.676 36.009 -1.333 RESID 73 (N): H 7.892 7.892 8.189 -0.297 RESID 74 (N): N 119.796 119.796 117.282 2.514 RESID 74 (N): HA 4.379 4.379 4.732 -0.353 RESID 74 (N): CA 52.767 52.767 52.238 0.529 RESID 74 (N): CB 38.415 38.415 39.494 -1.079 RESID 74 (N): H 8.408 8.408 7.767 0.641 RESID 75 (G): N 108.891 108.891 108.736 0.155 RESID 75 (G): CA 45.627 45.627 45.302 0.325 RESID 75 (G): H 7.971 7.971 7.559 0.412 RESID 76 (L): N 120.602 120.602 121.342 -0.740 RESID 76 (L): HA 4.311 4.311 4.443 -0.132 RESID 76 (L): CA 54.599 54.599 54.652 -0.053 RESID 76 (L): CB 41.088 41.088 42.906 -1.817 RESID 76 (L): H 7.734 7.734 8.039 -0.305 RESID 77 (K): N 121.982 121.982 118.389 3.593 RESID 77 (K): HA 4.450 4.450 4.721 -0.271 RESID 77 (K): CA 55.001 55.001 54.962 0.039 RESID 77 (K): CB 34.700 34.700 35.809 -1.109 RESID 77 (K): H 8.161 8.161 8.257 -0.096 RESID 78 (N): N 124.764 124.764 122.896 1.868 RESID 78 (N): HA 4.667 4.667 5.059 -0.392 RESID 78 (N): CA 54.314 54.314 53.134 1.180 RESID 78 (N): CB 37.130 37.130 38.861 -1.732 RESID 78 (N): H 9.564 9.564 9.368 0.196 RESID 79 (T): N 114.955 114.955 113.675 1.280 RESID 79 (T): HA 4.263 4.263 4.754 -0.491 RESID 79 (T): CA 60.774 60.774 59.873 0.901 RESID 79 (T): CB 70.347 70.347 71.754 -1.407 RESID 79 (T): H 8.190 8.190 8.032 0.158 RESID 80 (R): N 124.080 124.080 125.324 -1.244 RESID 80 (R): HA 3.203 3.203 3.945 -0.742 RESID 80 (R): CA 58.487 58.487 57.492 0.995 RESID 80 (R): CB 28.909 28.909 29.706 -0.797 RESID 80 (R): H 9.203 9.203 9.154 0.049 RESID 81 (G): N 115.741 115.741 117.026 -1.285 RESID 81 (G): CA 45.071 45.071 44.929 0.142 RESID 81 (G): H 8.976 8.976 9.233 -0.257 RESID 82 (T): N 110.362 110.362 111.317 -0.955 RESID 82 (T): HA 4.623 4.623 4.649 -0.026 RESID 82 (T): CA 61.694 61.694 60.112 1.582 RESID 82 (T): CB 72.230 72.230 71.837 0.393 RESID 82 (T): H 8.070 8.070 7.475 0.595 RESID 83 (L): N 121.341 121.341 121.570 -0.229 RESID 83 (L): HA 5.219 5.219 5.302 -0.083 RESID 83 (L): CA 54.350 54.350 53.960 0.390 RESID 83 (L): CB 43.519 43.519 46.318 -2.799 RESID 83 (L): H 7.918 7.918 8.356 -0.438 RESID 84 (A): N 121.663 121.663 122.941 -1.278 RESID 84 (A): HA 5.517 5.517 5.299 0.218 RESID 84 (A): CA 49.069 49.069 49.941 -0.872 RESID 84 (A): CB 23.985 23.985 22.743 1.242 RESID 84 (A): H 8.053 8.053 8.134 -0.081 RESID 85 (M): N 115.338 115.338 119.644 -4.306 RESID 85 (M): HA 5.241 5.241 4.692 0.549 RESID 85 (M): CA 52.707 52.707 55.388 -2.681 RESID 85 (M): CB 29.801 29.801 33.781 -3.979 RESID 85 (M): H 7.539 7.539 8.129 -0.590 RESID 86 (A): N 126.558 126.558 126.418 0.140 RESID 86 (A): HA 4.683 4.683 4.740 -0.057 RESID 86 (A): CA 51.207 51.207 51.888 -0.681 RESID 86 (A): CB 19.416 19.416 20.715 -1.299 RESID 86 (A): H 8.287 8.287 8.694 -0.407 RESID 87 (R): N 113.623 113.623 119.861 -6.238 RESID 87 (R): HA 4.634 4.634 4.832 -0.198 RESID 87 (R): CA 55.768 55.768 55.115 0.653 RESID 87 (R): CB 29.722 29.722 32.735 -3.013 RESID 87 (R): H 8.031 8.031 8.527 -0.496 RESID 88 (T): N 111.627 111.627 115.024 -3.397 RESID 88 (T): HA 4.624 4.624 4.332 0.292 RESID 88 (T): CA 60.554 60.554 65.049 -4.495 RESID 88 (T): CB 68.430 68.430 69.666 -1.236 RESID 88 (T): H 7.892 7.892 8.581 -0.689 RESID 89 (Q): N 117.361 117.361 118.126 -0.765 RESID 89 (Q): HA 3.851 3.851 4.430 -0.579 RESID 89 (Q): CA 58.911 58.911 56.956 1.955 RESID 89 (Q): CB 28.370 28.370 30.213 -1.843 RESID 89 (Q): H 8.188 8.188 8.314 -0.126 RESID 90 (A): N 122.998 122.998 124.637 -1.639 RESID 90 (A): HA 4.345 4.345 4.558 -0.213 RESID 90 (A): CA 49.726 49.726 50.737 -1.011 RESID 90 (A): CB 17.174 17.174 17.727 -0.553 RESID 90 (A): H 7.962 7.962 8.197 -0.235 RESID 91 (P): HA 3.468 3.468 3.858 -0.390 RESID 91 (P): CA 65.437 65.437 64.392 1.045 RESID 91 (P): CB 29.969 29.969 31.104 -1.135 RESID 92 (H): N 118.470 118.470 114.366 4.104 RESID 92 (H): HA 4.824 4.824 4.906 -0.082 RESID 92 (H): CA 54.201 54.201 55.463 -1.262 RESID 92 (H): CB 28.309 28.309 28.760 -0.451 RESID 92 (H): H 7.977 7.977 7.922 0.055 RESID 93 (S): N 108.425 108.425 114.588 -6.163 RESID 93 (S): HA 4.380 4.380 4.606 -0.226 RESID 93 (S): CA 57.696 57.696 57.920 -0.224 RESID 93 (S): CB 65.924 65.924 63.922 2.002 RESID 93 (S): H 6.374 6.374 7.630 -1.256 RESID 94 (A): N 130.109 130.109 125.738 4.371 RESID 94 (A): HA 4.276 4.276 5.101 -0.825 RESID 94 (A): CA 54.173 54.173 51.090 3.083 RESID 94 (A): CB 20.366 20.366 19.530 0.836 RESID 94 (A): H 8.543 8.543 7.414 1.129 RESID 95 (T): N 110.794 110.794 117.109 -6.315 RESID 95 (T): HA 4.722 4.722 4.473 0.249 RESID 95 (T): CA 59.725 59.725 63.451 -3.726 RESID 95 (T): CB 70.157 70.157 69.571 0.586 RESID 95 (T): H 8.925 8.925 8.136 0.789 RESID 96 (A): N 121.615 121.615 121.131 0.484 RESID 96 (A): HA 4.427 4.427 4.656 -0.229 RESID 96 (A): CA 51.536 51.536 51.227 0.309 RESID 96 (A): CB 23.216 23.216 19.923 3.293 RESID 96 (A): H 7.954 7.954 8.159 -0.205 RESID 97 (Q): N 115.548 115.548 119.962 -4.414 RESID 97 (Q): HA 4.629 4.629 4.897 -0.268 RESID 97 (Q): CA 57.388 57.388 56.334 1.054 RESID 97 (Q): CB 30.757 30.757 30.013 0.744 RESID 97 (Q): H 7.866 7.866 8.165 -0.299 RESID 98 (F): N 117.593 117.593 118.731 -1.138 RESID 98 (F): HA 5.788 5.788 5.547 0.241 RESID 98 (F): CA 54.655 54.655 55.571 -0.916 RESID 98 (F): CB 43.225 43.225 42.996 0.229 RESID 98 (F): H 7.623 7.623 8.250 -0.627 RESID 99 (F): N 116.226 116.226 114.361 1.865 RESID 99 (F): HA 5.732 5.732 5.264 0.468 RESID 99 (F): CA 55.049 55.049 55.591 -0.542 RESID 99 (F): CB 44.020 44.020 42.145 1.875 RESID 99 (F): H 9.518 9.518 8.622 0.896 RESID 100 (I): N 117.687 117.687 120.752 -3.065 RESID 100 (I): HA 4.827 4.827 4.792 0.035 RESID 100 (I): CA 59.349 59.349 60.218 -0.869 RESID 100 (I): CB 39.669 39.669 39.383 0.286 RESID 100 (I): H 9.136 9.136 8.544 0.592 RESID 101 (N): N 126.524 126.524 128.579 -2.055 RESID 101 (N): HA 4.459 4.459 4.727 -0.268 RESID 101 (N): CA 55.733 55.733 53.184 2.549 RESID 101 (N): CB 39.926 39.926 37.624 2.302 RESID 101 (N): H 8.877 8.877 9.120 -0.243 RESID 102 (V): N 117.660 117.660 123.020 -5.360 RESID 102 (V): HA 4.411 4.411 3.947 0.464 RESID 102 (V): CA 61.907 61.907 62.684 -0.777 RESID 102 (V): CB 30.370 30.370 32.398 -2.028 RESID 102 (V): H 7.700 7.700 7.669 0.031 RESID 103 (V): N 116.637 116.637 111.875 4.762 RESID 103 (V): HA 4.353 4.353 4.508 -0.155 RESID 103 (V): CA 59.659 59.659 58.682 0.977 RESID 103 (V): CB 35.510 35.510 34.366 1.144 RESID 103 (V): H 7.753 7.753 7.110 0.643 RESID 104 (D): N 118.510 118.510 122.905 -4.395 RESID 104 (D): HA 4.255 4.255 4.632 -0.377 RESID 104 (D): CA 55.500 55.500 55.320 0.180 RESID 104 (D): CB 39.088 39.088 41.071 -1.983 RESID 104 (D): H 8.171 8.171 8.470 -0.299 RESID 105 (N): N 128.132 128.132 123.029 5.103 RESID 105 (N): HA 5.079 5.079 4.796 0.283 RESID 105 (N): CA 51.529 51.529 52.236 -0.707 RESID 105 (N): CB 39.135 39.135 39.038 0.097 RESID 105 (N): H 8.352 8.352 8.151 0.201 RESID 106 (D): N 121.636 121.636 121.206 0.430 RESID 106 (D): HA 4.271 4.271 4.589 -0.318 RESID 106 (D): CA 56.787 56.787 56.349 0.438 RESID 106 (D): CB 39.805 39.805 40.501 -0.696 RESID 106 (D): H 8.203 8.203 8.851 -0.648 RESID 107 (F): N 114.525 114.525 116.220 -1.695 RESID 107 (F): HA 4.498 4.498 4.451 0.047 RESID 107 (F): CA 57.395 57.395 59.096 -1.700 RESID 107 (F): CB 36.780 36.780 37.732 -0.952 RESID 107 (F): H 7.388 7.388 7.687 -0.299 RESID 108 (L): N 121.576 121.576 118.494 3.082 RESID 108 (L): HA 4.466 4.466 4.484 -0.018 RESID 108 (L): CA 54.478 54.478 55.357 -0.879 RESID 108 (L): CB 42.099 42.099 41.271 0.828 RESID 108 (L): H 7.163 7.163 7.364 -0.201 RESID 109 (N): N 116.121 116.121 117.744 -1.623 RESID 109 (N): HA 5.149 5.149 4.916 0.233 RESID 109 (N): CA 52.970 52.970 53.263 -0.293 RESID 109 (N): CB 38.119 38.119 39.179 -1.060 RESID 109 (N): H 7.312 7.312 7.651 -0.339 RESID 110 (F): N 124.182 124.182 119.524 4.658 RESID 110 (F): HA 4.252 4.252 4.811 -0.559 RESID 110 (F): CA 59.055 59.055 59.111 -0.056 RESID 110 (F): CB 39.793 39.793 40.314 -0.521 RESID 110 (F): H 8.825 8.825 8.952 -0.127 RESID 111 (S): N 122.136 122.136 120.851 1.285 RESID 111 (S): HA 4.179 4.179 4.385 -0.206 RESID 111 (S): CA 57.521 57.521 57.788 -0.267 RESID 111 (S): CB 64.617 64.617 64.186 0.431 RESID 111 (S): H 9.456 9.456 8.174 1.282 RESID 112 (G): N 110.435 110.435 107.677 2.758 RESID 112 (G): CA 45.378 45.378 44.636 0.741 RESID 112 (G): H 5.514 5.514 7.031 -1.517 RESID 113 (E): N 118.926 118.926 116.238 2.688 RESID 113 (E): HA 2.647 2.647 3.559 -0.912 RESID 113 (E): CA 54.970 54.970 57.136 -2.167 RESID 113 (E): CB 26.663 26.663 29.153 -2.490 RESID 113 (E): H 7.862 7.862 7.957 -0.095 RESID 114 (S): N 119.323 119.323 114.867 4.456 RESID 114 (S): HA 4.625 4.625 4.700 -0.075 RESID 114 (S): CA 56.279 56.279 56.113 0.166 RESID 114 (S): H 7.621 7.621 7.834 -0.213 RESID 115 (L): N 122.373 122.373 130.335 -7.962 RESID 115 (L): HA 4.117 4.117 4.074 0.043 RESID 115 (L): CA 58.960 58.960 57.188 1.772 RESID 115 (L): CB 41.125 41.125 41.832 -0.707 RESID 115 (L): H 8.745 8.745 9.120 -0.375 RESID 116 (Q): N 114.490 114.490 116.411 -1.921 RESID 116 (Q): HA 4.262 4.262 4.226 0.036 RESID 116 (Q): CA 57.127 57.127 57.063 0.064 RESID 116 (Q): CB 28.197 28.197 28.306 -0.109 RESID 116 (Q): H 8.292 8.292 8.389 -0.097 RESID 117 (G): N 109.729 109.729 109.304 0.425 RESID 117 (G): CA 45.541 45.541 44.831 0.710 RESID 117 (G): H 7.832 7.832 8.227 -0.395 RESID 118 (W): N 123.807 123.807 123.888 -0.081 RESID 118 (W): HA 4.314 4.314 4.887 -0.573 RESID 118 (W): CA 62.294 62.294 54.037 8.257 RESID 118 (W): CB 30.167 30.167 27.980 2.187 RESID 118 (W): H 7.801 7.801 7.940 -0.139 RESID 119 (G): N 124.815 124.815 112.499 12.316 RESID 119 (G): CA 45.319 45.319 45.111 0.207 RESID 119 (G): H 7.438 7.438 8.734 -1.296 RESID 120 (Y): N 119.720 119.720 117.909 1.811 RESID 120 (Y): HA 5.202 5.202 5.046 0.156 RESID 120 (Y): CA 57.319 57.319 57.056 0.263 RESID 120 (Y): CB 39.739 39.739 42.534 -2.795 RESID 120 (Y): H 8.281 8.281 8.441 -0.160 RESID 121 (C): N 126.117 126.117 122.547 3.570 RESID 121 (C): HA 4.239 4.239 4.724 -0.485 RESID 121 (C): CA 59.697 59.697 58.673 1.024 RESID 121 (C): CB 28.010 28.010 28.778 -0.768 RESID 121 (C): H 9.818 9.818 9.326 0.492 RESID 122 (V): N 106.168 106.168 130.282 -24.114 RESID 122 (V): HA 4.563 4.563 4.258 0.305 RESID 122 (V): CA 62.650 62.650 63.111 -0.461 RESID 122 (V): CB 31.479 31.479 30.689 0.790 RESID 122 (V): H 9.382 9.382 8.993 0.389 RESID 123 (F): N 118.398 118.398 125.206 -6.808 RESID 123 (F): HA 4.861 4.861 4.634 0.227 RESID 123 (F): CA 54.939 54.939 57.542 -2.603 RESID 123 (F): CB 41.640 41.640 39.564 2.076 RESID 123 (F): H 7.842 7.842 8.327 -0.485 RESID 124 (A): N 124.412 124.412 118.352 6.060 RESID 124 (A): HA 3.650 3.650 3.598 0.052 RESID 124 (A): CA 50.759 50.759 50.452 0.307 RESID 124 (A): CB 22.635 22.635 20.647 1.988 RESID 124 (A): H 7.327 7.327 6.847 0.480 RESID 125 (E): N 115.272 115.272 118.017 -2.745 RESID 125 (E): HA 4.771 4.771 4.702 0.069 RESID 125 (E): CA 54.651 54.651 53.972 0.679 RESID 125 (E): CB 32.770 32.770 33.735 -0.965 RESID 125 (E): H 8.223 8.223 8.059 0.164 RESID 126 (V): N 123.948 123.948 121.937 2.011 RESID 126 (V): HA 3.909 3.909 3.960 -0.051 RESID 126 (V): CA 63.265 63.265 63.271 -0.006 RESID 126 (V): CB 31.810 31.810 32.341 -0.531 RESID 126 (V): H 8.786 8.786 7.988 0.798 RESID 127 (V): N 123.644 123.644 127.416 -3.772 RESID 127 (V): HA 4.350 4.350 4.180 0.170 RESID 127 (V): CA 61.494 61.494 63.426 -1.932 RESID 127 (V): CB 32.482 32.482 32.723 -0.241 RESID 127 (V): H 9.096 9.096 8.913 0.183 RESID 128 (D): N 121.165 121.165 118.936 2.229 RESID 128 (D): HA 4.922 4.922 4.818 0.104 RESID 128 (D): CA 54.401 54.401 53.758 0.644 RESID 128 (D): CB 43.049 43.049 44.189 -1.140 RESID 128 (D): H 7.719 7.719 7.718 0.001 RESID 129 (G): N 110.821 110.821 109.013 1.808 RESID 129 (G): CA 45.761 45.761 45.721 0.041 RESID 129 (G): H 8.276 8.276 8.935 -0.659 RESID 130 (M): N 122.991 122.991 120.887 2.104 RESID 130 (M): HA 4.468 4.468 4.238 0.230 RESID 130 (M): CA 55.953 55.953 57.130 -1.177 RESID 130 (M): CB 28.771 28.771 31.179 -2.408 RESID 130 (M): H 8.945 8.945 8.461 0.484 RESID 131 (D): N 117.183 117.183 118.472 -1.289 RESID 131 (D): HA 4.245 4.245 4.418 -0.173 RESID 131 (D): CA 56.639 56.639 57.602 -0.963 RESID 131 (D): CB 38.678 38.678 40.376 -1.698 RESID 131 (D): H 8.924 8.924 8.717 0.207 RESID 132 (V): N 124.340 124.340 119.983 4.357 RESID 132 (V): HA 3.439 3.439 3.793 -0.354 RESID 132 (V): CA 66.015 66.015 65.672 0.343 RESID 132 (V): CB 30.781 30.781 31.788 -1.007 RESID 132 (V): H 7.222 7.222 7.616 -0.394 RESID 133 (V): N 121.730 121.730 120.591 1.139 RESID 133 (V): HA 3.018 3.018 3.416 -0.398 RESID 133 (V): CA 67.076 67.076 67.169 -0.093 RESID 133 (V): CB 30.820 30.820 31.447 -0.627 RESID 133 (V): H 7.367 7.367 8.095 -0.728 RESID 134 (D): N 117.555 117.555 117.930 -0.375 RESID 134 (D): HA 4.250 4.250 4.316 -0.066 RESID 134 (D): CA 56.263 56.263 56.828 -0.565 RESID 134 (D): CB 39.812 39.812 41.053 -1.241 RESID 134 (D): H 8.411 8.411 8.297 0.114 RESID 135 (K): N 122.646 122.646 119.143 3.503 RESID 135 (K): HA 4.001 4.001 4.109 -0.108 RESID 135 (K): CA 58.908 58.908 58.209 0.699 RESID 135 (K): CB 32.010 32.010 31.991 0.019 RESID 135 (K): H 7.418 7.418 7.085 0.333 RESID 136 (I): N 121.613 121.613 117.802 3.811 RESID 136 (I): HA 3.062 3.062 3.573 -0.511 RESID 136 (I): CA 65.307 65.307 65.302 0.005 RESID 136 (I): CB 37.299 37.299 37.801 -0.502 RESID 136 (I): H 8.075 8.075 8.243 -0.168 RESID 137 (K): N 113.499 113.499 115.304 -1.805 RESID 137 (K): HA 3.744 3.744 4.231 -0.487 RESID 137 (K): CA 57.888 57.888 57.420 0.468 RESID 137 (K): CB 31.355 31.355 32.403 -1.048 RESID 137 (K): H 7.976 7.976 7.479 0.497 RESID 138 (G): N 104.829 104.829 107.660 -2.831 RESID 138 (G): CA 44.181 44.181 45.479 -1.298 RESID 138 (G): H 6.858 6.858 7.513 -0.655 RESID 139 (V): N 116.189 116.189 120.361 -4.172 RESID 139 (V): HA 4.083 4.083 3.938 0.145 RESID 139 (V): CA 61.744 61.744 64.365 -2.622 RESID 139 (V): CB 32.850 32.850 32.499 0.351 RESID 139 (V): H 7.220 7.220 7.803 -0.583 RESID 140 (A): N 123.097 123.097 118.847 4.250 RESID 140 (A): HA 4.282 4.282 4.566 -0.284 RESID 140 (A): CA 52.850 52.850 51.994 0.856 RESID 140 (A): CB 18.372 18.372 20.232 -1.859 RESID 140 (A): H 8.262 8.262 7.857 0.405 RESID 141 (T): N 113.326 113.326 112.331 0.995 RESID 141 (T): HA 4.925 4.925 4.537 0.388 RESID 141 (T): CA 59.382 59.382 61.064 -1.682 RESID 141 (T): CB 73.286 73.286 71.391 1.895 RESID 141 (T): H 8.278 8.278 8.200 0.078 RESID 142 (G): N 107.299 107.299 110.265 -2.966 RESID 142 (G): CA 45.172 45.172 45.651 -0.479 RESID 142 (G): H 8.484 8.484 8.325 0.159 RESID 143 (R): N 120.230 120.230 121.908 -1.678 RESID 143 (R): HA 4.797 4.797 4.258 0.539 RESID 143 (R): CA 55.200 55.200 56.600 -1.400 RESID 143 (R): CB 31.351 31.351 30.779 0.572 RESID 143 (R): H 8.185 8.185 8.291 -0.106 RESID 144 (S): N 119.429 119.429 119.259 0.170 RESID 144 (S): HA 4.466 4.466 4.689 -0.223 RESID 144 (S): CA 56.856 56.856 57.511 -0.655 RESID 144 (S): CB 63.174 63.174 63.995 -0.820 RESID 144 (S): H 8.427 8.427 8.623 -0.196 RESID 145 (G): N 117.736 117.736 115.813 1.923 RESID 145 (G): CA 46.686 46.686 46.370 0.316 RESID 145 (G): H 8.902 8.902 8.759 0.143 RESID 146 (M): N 125.723 125.723 124.259 1.464 RESID 146 (M): HA 4.315 4.315 4.364 -0.049 RESID 146 (M): CA 55.431 55.431 56.001 -0.570 RESID 146 (M): H 8.827 8.827 8.287 0.540 RESID 147 (H): N 121.581 121.581 118.425 3.156 RESID 147 (H): HA 4.424 4.424 4.768 -0.344 RESID 147 (H): CA 56.075 56.075 54.935 1.140 RESID 147 (H): CB 31.593 31.593 30.032 1.560 RESID 147 (H): H 8.010 8.010 7.811 0.199 RESID 148 (Q): N 121.305 121.305 124.221 -2.916 RESID 148 (Q): HA 4.470 4.470 4.479 -0.009 RESID 148 (Q): CA 54.464 54.464 55.399 -0.935 RESID 148 (Q): CB 31.691 31.691 30.411 1.280 RESID 148 (Q): H 8.681 8.681 8.840 -0.159 RESID 149 (D): N 117.085 117.085 117.599 -0.514 RESID 149 (D): CB 39.479 39.479 39.396 0.083 RESID 149 (D): H 8.635 8.635 8.841 -0.206 RESID 150 (V): N 120.313 120.313 112.770 7.543 RESID 150 (V): HA 4.379 4.379 5.018 -0.639 RESID 150 (V): CA 59.168 59.168 58.825 0.342 RESID 150 (V): CB 33.080 33.080 32.623 0.457 RESID 150 (V): H 8.470 8.470 7.656 0.814 RESID 151 (P): HA 4.414 4.414 4.510 -0.096 RESID 151 (P): CA 63.936 63.936 62.589 1.347 RESID 151 (P): CB 32.176 32.176 32.564 -0.388 RESID 152 (K): N 125.675 125.675 120.190 5.485 RESID 152 (K): HA 3.871 3.871 4.224 -0.353 RESID 152 (K): CA 58.601 58.601 57.358 1.243 RESID 152 (K): CB 31.785 31.785 32.699 -0.914 RESID 152 (K): H 8.169 8.169 8.464 -0.295 RESID 153 (E): N 119.081 119.081 121.253 -2.172 RESID 153 (E): HA 4.395 4.395 4.326 0.069 RESID 153 (E): CA 54.216 54.216 55.314 -1.098 RESID 153 (E): CB 30.738 30.738 30.576 0.162 RESID 153 (E): H 7.960 7.960 8.113 -0.153 RESID 154 (D): N 121.884 121.884 121.638 0.246 RESID 154 (D): HA 4.232 4.232 4.556 -0.324 RESID 154 (D): CA 56.100 56.100 53.891 2.209 RESID 154 (D): CB 40.540 40.540 40.421 0.119 RESID 154 (D): H 8.149 8.149 8.597 -0.448 RESID 155 (V): N 129.777 129.777 124.810 4.967 RESID 155 (V): HA 4.439 4.439 4.402 0.037 RESID 155 (V): CA 62.311 62.311 61.648 0.663 RESID 155 (V): CB 31.469 31.469 31.546 -0.077 RESID 155 (V): H 10.043 10.043 8.326 1.717 RESID 156 (I): N 125.807 125.807 125.424 0.383 RESID 156 (I): HA 4.412 4.412 5.127 -0.715 RESID 156 (I): CA 60.685 60.685 58.980 1.704 RESID 156 (I): CB 42.914 42.914 42.352 0.562 RESID 156 (I): H 8.252 8.252 9.232 -0.981 RESID 157 (I): N 126.581 126.581 124.465 2.116 RESID 157 (I): HA 3.679 3.679 4.335 -0.656 RESID 157 (I): CA 62.505 62.505 61.548 0.957 RESID 157 (I): CB 36.372 36.372 36.981 -0.609 RESID 157 (I): H 9.168 9.168 8.940 0.228 RESID 158 (E): N 130.185 130.185 128.827 1.358 RESID 158 (E): HA 4.040 4.040 4.228 -0.188 RESID 158 (E): CA 58.906 58.906 58.945 -0.039 RESID 158 (E): CB 29.998 29.998 30.681 -0.683 RESID 158 (E): H 8.910 8.910 8.721 0.189 RESID 159 (S): N 108.037 108.037 111.197 -3.160 RESID 159 (S): HA 4.399 4.399 4.896 -0.497 RESID 159 (S): CA 57.505 57.505 57.317 0.188 RESID 159 (S): CB 64.403 64.403 64.847 -0.444 RESID 159 (S): H 7.772 7.772 8.304 -0.532 RESID 160 (V): N 119.790 119.790 120.705 -0.915 RESID 160 (V): HA 5.175 5.175 5.163 0.012 RESID 160 (V): CA 60.565 60.565 61.167 -0.602 RESID 160 (V): CB 35.015 35.015 36.228 -1.213 RESID 160 (V): H 7.681 7.681 8.316 -0.635 RESID 161 (T): N 122.628 122.628 122.234 0.394 RESID 161 (T): HA 4.662 4.662 4.746 -0.084 RESID 161 (T): CA 61.452 61.452 61.203 0.249 RESID 161 (T): CB 70.781 70.781 71.735 -0.954 RESID 161 (T): H 8.817 8.817 9.023 -0.206 RESID 162 (V): N 129.304 129.304 127.043 2.261 RESID 162 (V): HA 4.487 4.487 4.406 0.081 RESID 162 (V): CA 61.757 61.757 62.450 -0.693 RESID 162 (V): CB 32.482 32.482 31.964 0.518 RESID 162 (V): H 9.075 9.075 8.607 0.468 RESID 163 (S): N 123.979 123.979 123.882 0.097 RESID 163 (S): HA 4.601 4.601 4.748 -0.147 RESID 163 (S): CA 57.521 57.521 56.528 0.993 RESID 163 (S): CB 64.409 64.409 64.802 -0.393 RESID 163 (S): H 8.727 8.727 8.664 0.063 N HA C CA CB H RESID 3 (T): -1.947 0.162 ----- -0.276 0.903 -0.105 RESID 4 (F): -1.323 0.063 ----- -1.216 -0.369 0.351 RESID 5 (H): -0.526 0.127 ----- -1.312 -3.882 -0.412 RESID 6 (T): -0.873 1.167 ----- 1.007 1.357 -1.042 RESID 7 (N): 0.451 -0.042 ----- 0.145 -3.235 0.803 RESID 8 (H): 2.481 -0.345 ----- 1.402 1.066 1.493 RESID 9 (G): -0.875 ----- ----- -1.153 ----- -0.394 RESID 10 (D): -1.762 0.821 ----- -0.744 -0.067 0.522 RESID 11 (I): 0.850 -0.258 ----- 1.189 0.086 -0.187 RESID 12 (V): 4.474 -0.200 ----- 1.717 -1.580 -0.040 RESID 13 (I): 1.118 -0.034 ----- 0.027 -0.321 0.477 RESID 14 (K): 0.077 0.235 ----- -0.503 0.464 -0.052 RESID 15 (T): -4.077 -0.035 ----- -1.148 -0.176 -0.072 RESID 16 (F): -0.972 0.532 ----- -1.294 -0.653 -0.510 RESID 17 (D): -2.659 -0.790 ----- 0.434 -2.002 0.870 RESID 18 (D): -6.312 -0.188 ----- -1.158 -1.038 -0.174 RESID 19 (K): 1.444 0.046 ----- -0.281 0.465 -0.115 RESID 20 (A): 2.396 -0.405 ----- -0.916 -0.585 -0.713 RESID 21 (P): ----- 0.147 ----- 0.592 -0.278 ----- RESID 22 (E): 4.316 -0.150 ----- 0.432 -0.535 1.751 RESID 23 (T): 4.642 -0.526 ----- -0.276 -1.161 0.528 RESID 24 (V): 3.437 -0.273 ----- 1.260 -0.389 0.700 RESID 25 (K): 0.791 -0.089 ----- 0.728 -0.219 -0.724 RESID 26 (N): -1.260 -0.379 ----- 0.438 2.225 -0.324 RESID 27 (F): -2.021 0.103 ----- -0.756 0.626 -0.181 RESID 28 (L): 0.723 -0.178 ----- -0.315 -0.165 0.568 RESID 29 (D): 2.272 -0.001 ----- 0.166 -1.359 -0.162 RESID 30 (Y): -0.557 -0.181 ----- 0.163 -0.037 -0.133 RESID 31 (C): -1.635 -0.192 ----- 0.427 -0.052 0.120 RESID 32 (R): 1.386 -0.260 ----- 1.015 0.360 0.774 RESID 33 (E): 0.086 -0.158 ----- 0.116 -0.706 0.315 RESID 34 (G): 0.294 ----- ----- 0.134 ----- -0.444 RESID 35 (F): 0.021 -0.381 ----- -0.160 0.670 -0.196 RESID 36 (Y): -3.010 0.172 ----- -0.965 -0.343 -0.980 RESID 37 (N): 2.157 -0.667 ----- -0.123 -2.111 -0.505 RESID 38 (N): 4.605 -0.321 ----- 0.143 0.645 0.146 RESID 39 (T): -3.413 -0.072 ----- -1.107 2.784 -0.306 RESID 40 (I): -8.321 0.580 ----- -0.124 -0.712 -0.627 RESID 41 (F): -0.632 0.298 ----- 1.164 0.006 -0.357 RESID 42 (H): 3.649 -0.192 ----- -0.371 1.507 0.074 RESID 43 (R): 3.761 -0.208 ----- 0.364 -0.557 -0.362 RESID 44 (V): 3.015 -0.306 ----- 1.304 -0.262 0.851 RESID 45 (I): -1.079 -0.323 ----- 0.591 -2.901 -0.056 RESID 46 (N): 3.008 -0.543 ----- 0.307 -2.017 0.483 RESID 47 (G): 2.733 ----- ----- -0.036 ----- -1.305 RESID 48 (F): -1.894 0.340 ----- 1.268 -2.866 0.258 RESID 49 (M): -0.280 0.442 ----- 1.699 1.537 1.335 RESID 50 (I): -2.749 -0.009 ----- 0.467 -0.664 0.069 RESID 51 (Q): 3.468 0.177 ----- 0.228 -1.200 1.220 RESID 52 (G): 3.451 ----- ----- 1.021 ----- -0.412 RESID 53 (G): -1.088 ----- ----- -0.001 ----- 0.357 RESID 54 (G): 23.344 ----- ----- -0.051 ----- 0.530 RESID 55 (F): 4.863 -0.370 ----- 0.594 -0.596 1.929 RESID 56 (E): -0.264 -0.227 ----- 0.502 -0.027 0.084 RESID 57 (P): ----- -0.342 ----- 0.849 -0.846 ----- RESID 58 (G): 8.460 ----- ----- 0.116 ----- 1.536 RESID 59 (M): -3.272 0.276 ----- -1.312 -3.112 0.125 RESID 60 (K): 0.431 -0.063 ----- -0.324 -1.097 -0.657 RESID 61 (Q): 4.646 -0.869 ----- 0.061 -0.972 0.188 RESID 62 (K): 0.405 -0.088 ----- 0.611 -0.279 -0.313 RESID 63 (A): 3.819 -0.211 ----- 0.821 0.972 -0.240 RESID 64 (T): -3.385 0.463 ----- -1.942 3.356 0.358 RESID 65 (K): -8.285 -0.089 ----- 0.504 -2.776 -0.243 RESID 66 (E): -0.678 0.053 ----- -0.388 0.275 -0.777 RESID 67 (P): ----- 0.355 ----- -1.139 0.411 ----- RESID 68 (I): -10.738 -0.099 ----- -0.712 0.692 -0.181 RESID 69 (K): -0.874 -0.669 ----- -0.174 -0.774 -0.413 RESID 70 (N): 6.480 -0.516 ----- -0.439 -1.584 1.780 RESID 71 (E): 1.354 0.086 ----- -0.533 0.068 -0.564 RESID 72 (A): -1.199 -0.026 ----- 1.196 -1.024 0.827 RESID 73 (N): -2.860 -0.237 ----- 0.387 -1.333 -0.297 RESID 74 (N): 2.514 -0.353 ----- 0.529 -1.079 0.641 RESID 75 (G): 0.155 ----- ----- 0.325 ----- 0.412 RESID 76 (L): -0.740 -0.132 ----- -0.053 -1.817 -0.305 RESID 77 (K): 3.593 -0.271 ----- 0.039 -1.109 -0.096 RESID 78 (N): 1.868 -0.392 ----- 1.180 -1.732 0.196 RESID 79 (T): 1.280 -0.491 ----- 0.901 -1.407 0.158 RESID 80 (R): -1.244 -0.742 ----- 0.995 -0.797 0.049 RESID 81 (G): -1.285 ----- ----- 0.142 ----- -0.257 RESID 82 (T): -0.955 -0.026 ----- 1.582 0.393 0.595 RESID 83 (L): -0.229 -0.083 ----- 0.390 -2.799 -0.438 RESID 84 (A): -1.278 0.218 ----- -0.872 1.242 -0.081 RESID 85 (M): -4.306 0.549 ----- -2.681 -3.979 -0.590 RESID 86 (A): 0.140 -0.057 ----- -0.681 -1.299 -0.407 RESID 87 (R): -6.238 -0.198 ----- 0.653 -3.013 -0.496 RESID 88 (T): -3.397 0.292 ----- -4.495 -1.236 -0.689 RESID 89 (Q): -0.765 -0.579 ----- 1.955 -1.843 -0.126 RESID 90 (A): -1.639 -0.213 ----- -1.011 -0.553 -0.235 RESID 91 (P): ----- -0.390 ----- 1.045 -1.135 ----- RESID 92 (H): 4.104 -0.082 ----- -1.262 -0.451 0.055 RESID 93 (S): -6.163 -0.226 ----- -0.224 2.002 -1.256 RESID 94 (A): 4.371 -0.825 ----- 3.083 0.836 1.129 RESID 95 (T): -6.315 0.249 ----- -3.726 0.586 0.789 RESID 96 (A): 0.484 -0.229 ----- 0.309 3.293 -0.205 RESID 97 (Q): -4.414 -0.268 ----- 1.054 0.744 -0.299 RESID 98 (F): -1.138 0.241 ----- -0.916 0.229 -0.627 RESID 99 (F): 1.865 0.468 ----- -0.542 1.875 0.896 RESID 100 (I): -3.065 0.035 ----- -0.869 0.286 0.592 RESID 101 (N): -2.055 -0.268 ----- 2.549 2.302 -0.243 RESID 102 (V): -5.360 0.464 ----- -0.777 -2.028 0.031 RESID 103 (V): 4.762 -0.155 ----- 0.977 1.144 0.643 RESID 104 (D): -4.395 -0.377 ----- 0.180 -1.983 -0.299 RESID 105 (N): 5.103 0.283 ----- -0.707 0.097 0.201 RESID 106 (D): 0.430 -0.318 ----- 0.438 -0.696 -0.648 RESID 107 (F): -1.695 0.047 ----- -1.700 -0.952 -0.299 RESID 108 (L): 3.082 -0.018 ----- -0.879 0.828 -0.201 RESID 109 (N): -1.623 0.233 ----- -0.293 -1.060 -0.339 RESID 110 (F): 4.658 -0.559 ----- -0.056 -0.521 -0.127 RESID 111 (S): 1.285 -0.206 ----- -0.267 0.431 1.282 RESID 112 (G): 2.758 ----- ----- 0.741 ----- -1.517 RESID 113 (E): 2.688 -0.912 ----- -2.167 -2.490 -0.095 RESID 114 (S): 4.456 -0.075 ----- 0.166 ----- -0.213 RESID 115 (L): -7.962 0.043 ----- 1.772 -0.707 -0.375 RESID 116 (Q): -1.921 0.036 ----- 0.064 -0.109 -0.097 RESID 117 (G): 0.425 ----- ----- 0.710 ----- -0.395 RESID 118 (W): -0.081 -0.573 ----- 8.257 2.187 -0.139 RESID 119 (G): 12.316 ----- ----- 0.207 ----- -1.296 RESID 120 (Y): 1.811 0.156 ----- 0.263 -2.795 -0.160 RESID 121 (C): 3.570 -0.485 ----- 1.024 -0.768 0.492 RESID 122 (V): -24.114 0.305 ----- -0.461 0.790 0.389 RESID 123 (F): -6.808 0.227 ----- -2.603 2.076 -0.485 RESID 124 (A): 6.060 0.052 ----- 0.307 1.988 0.480 RESID 125 (E): -2.745 0.069 ----- 0.679 -0.965 0.164 RESID 126 (V): 2.011 -0.051 ----- -0.006 -0.531 0.798 RESID 127 (V): -3.772 0.170 ----- -1.932 -0.241 0.183 RESID 128 (D): 2.229 0.104 ----- 0.644 -1.140 0.001 RESID 129 (G): 1.808 ----- ----- 0.041 ----- -0.659 RESID 130 (M): 2.104 0.230 ----- -1.177 -2.408 0.484 RESID 131 (D): -1.289 -0.173 ----- -0.963 -1.698 0.207 RESID 132 (V): 4.357 -0.354 ----- 0.343 -1.007 -0.394 RESID 133 (V): 1.139 -0.398 ----- -0.093 -0.627 -0.728 RESID 134 (D): -0.375 -0.066 ----- -0.565 -1.241 0.114 RESID 135 (K): 3.503 -0.108 ----- 0.699 0.019 0.333 RESID 136 (I): 3.811 -0.511 ----- 0.005 -0.502 -0.168 RESID 137 (K): -1.805 -0.487 ----- 0.468 -1.048 0.497 RESID 138 (G): -2.831 ----- ----- -1.298 ----- -0.655 RESID 139 (V): -4.172 0.145 ----- -2.622 0.351 -0.583 RESID 140 (A): 4.250 -0.284 ----- 0.856 -1.859 0.405 RESID 141 (T): 0.995 0.388 ----- -1.682 1.895 0.078 RESID 142 (G): -2.966 ----- ----- -0.479 ----- 0.159 RESID 143 (R): -1.678 0.539 ----- -1.400 0.572 -0.106 RESID 144 (S): 0.170 -0.223 ----- -0.655 -0.820 -0.196 RESID 145 (G): 1.923 ----- ----- 0.316 ----- 0.143 RESID 146 (M): 1.464 -0.049 ----- -0.570 ----- 0.540 RESID 147 (H): 3.156 -0.344 ----- 1.140 1.560 0.199 RESID 148 (Q): -2.916 -0.009 ----- -0.935 1.280 -0.159 RESID 149 (D): -0.514 ----- ----- ----- 0.083 -0.206 RESID 150 (V): 7.543 -0.639 ----- 0.342 0.457 0.814 RESID 151 (P): ----- -0.096 ----- 1.347 -0.388 ----- RESID 152 (K): 5.485 -0.353 ----- 1.243 -0.914 -0.295 RESID 153 (E): -2.172 0.069 ----- -1.098 0.162 -0.153 RESID 154 (D): 0.246 -0.324 ----- 2.209 0.119 -0.448 RESID 155 (V): 4.967 0.037 ----- 0.663 -0.077 1.717 RESID 156 (I): 0.383 -0.715 ----- 1.704 0.562 -0.981 RESID 157 (I): 2.116 -0.656 ----- 0.957 -0.609 0.228 RESID 158 (E): 1.358 -0.188 ----- -0.039 -0.683 0.189 RESID 159 (S): -3.160 -0.497 ----- 0.188 -0.444 -0.532 RESID 160 (V): -0.915 0.012 ----- -0.602 -1.213 -0.635 RESID 161 (T): 0.394 -0.084 ----- 0.249 -0.954 -0.206 RESID 162 (V): 2.261 0.081 ----- -0.693 0.518 0.468 RESID 163 (S): 0.097 -0.147 ----- 0.993 -0.393 0.063 DATA CS_STAT_INFO N RMS: 4.347 ppm Count: 157 Average Difference: -0.241 +/- 4.354 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 161 Average Difference: 0.091 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 161 Average Difference: -0.047 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 144 Average Difference: 0.369 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 157 Average Difference: -0.022 +/- 0.613 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.926 2.850 RESID 2 (V): HA 4.775 4.775 4.740 0.035 RESID 2 (V): CA 61.024 61.024 60.731 0.293 RESID 2 (V): CB 35.131 35.131 34.898 0.233 RESID 2 (V): H 8.961 8.961 8.864 0.097 RESID 3 (T): N 121.749 121.749 123.701 -1.952 RESID 3 (T): HA 5.053 5.053 4.895 0.158 RESID 3 (T): CA 61.176 61.176 61.682 -0.506 RESID 3 (T): CB 70.356 70.356 69.793 0.563 RESID 3 (T): H 8.912 8.912 9.102 -0.190 RESID 4 (F): N 125.726 125.726 126.628 -0.902 RESID 4 (F): HA 4.795 4.795 5.025 -0.230 RESID 4 (F): CA 54.011 54.011 55.078 -1.067 RESID 4 (F): CB 38.721 38.721 40.184 -1.463 RESID 4 (F): H 9.442 9.442 9.150 0.292 RESID 5 (H): N 125.337 125.337 123.931 1.406 RESID 5 (H): HA 5.349 5.349 5.073 0.276 RESID 5 (H): CA 54.308 54.308 54.964 -0.656 RESID 5 (H): CB 26.517 26.517 29.957 -3.440 RESID 5 (H): H 8.897 8.897 9.545 -0.648 RESID 6 (T): N 115.752 115.752 116.967 -1.215 RESID 6 (T): HA 6.126 6.126 5.113 1.013 RESID 6 (T): CA 60.220 60.220 59.207 1.013 RESID 6 (T): CB 72.515 72.515 71.438 1.077 RESID 6 (T): H 7.881 7.881 8.226 -0.345 RESID 7 (N): N 119.451 119.451 124.290 -4.839 RESID 7 (N): HA 4.575 4.575 4.547 0.028 RESID 7 (N): CA 54.493 54.493 55.074 -0.581 RESID 7 (N): CB 35.334 35.334 38.043 -2.709 RESID 7 (N): H 9.334 9.334 9.019 0.315 RESID 8 (H): N 118.490 118.490 117.053 1.437 RESID 8 (H): HA 4.491 4.491 4.757 -0.266 RESID 8 (H): CA 56.790 56.790 56.914 -0.124 RESID 8 (H): CB 32.634 32.634 31.199 1.435 RESID 8 (H): H 8.663 8.663 7.637 1.026 RESID 9 (G): N 108.550 108.550 106.496 2.054 RESID 9 (G): CA 43.600 43.600 44.441 -0.841 RESID 9 (G): H 7.320 7.320 7.642 -0.322 RESID 10 (D): N 123.900 123.900 121.417 2.483 RESID 10 (D): HA 5.620 5.620 5.277 0.343 RESID 10 (D): CA 54.310 54.310 54.623 -0.313 RESID 10 (D): CB 41.500 41.500 41.900 -0.400 RESID 10 (D): H 8.857 8.857 8.481 0.376 RESID 11 (I): N 121.150 121.150 123.476 -2.326 RESID 11 (I): HA 4.336 4.336 4.601 -0.265 RESID 11 (I): CA 61.276 61.276 60.214 1.062 RESID 11 (I): CB 41.659 41.659 41.962 -0.303 RESID 11 (I): H 8.638 8.638 8.845 -0.207 RESID 12 (V): N 129.487 129.487 125.236 4.251 RESID 12 (V): HA 4.531 4.531 4.677 -0.146 RESID 12 (V): CA 62.310 62.310 60.776 1.534 RESID 12 (V): CB 32.242 32.242 34.517 -2.275 RESID 12 (V): H 8.771 8.771 8.852 -0.081 RESID 13 (I): N 127.702 127.702 126.522 1.180 RESID 13 (I): HA 4.670 4.670 4.780 -0.110 RESID 13 (I): CA 59.738 59.738 59.413 0.325 RESID 13 (I): CB 41.559 41.559 41.405 0.154 RESID 13 (I): H 9.527 9.527 9.032 0.495 RESID 14 (K): N 126.574 126.574 126.260 0.314 RESID 14 (K): HA 4.777 4.777 4.624 0.153 RESID 14 (K): CA 53.843 53.843 54.544 -0.702 RESID 14 (K): CB 35.500 35.500 35.152 0.348 RESID 14 (K): H 8.684 8.684 8.742 -0.058 RESID 15 (T): N 113.811 113.811 117.631 -3.820 RESID 15 (T): HA 4.130 4.130 4.314 -0.184 RESID 15 (T): CA 59.806 59.806 60.634 -0.828 RESID 15 (T): CB 69.319 69.319 69.766 -0.448 RESID 15 (T): H 8.343 8.343 8.401 -0.058 RESID 16 (F): N 122.611 122.611 124.134 -1.523 RESID 16 (F): HA 5.275 5.275 4.757 0.518 RESID 16 (F): CA 53.290 53.290 54.708 -1.417 RESID 16 (F): CB 36.370 36.370 36.855 -0.485 RESID 16 (F): H 8.315 8.315 8.946 -0.631 RESID 17 (D): N 120.182 120.182 122.412 -2.230 RESID 17 (D): HA 3.762 3.762 4.572 -0.810 RESID 17 (D): CA 57.958 57.958 57.558 0.400 RESID 17 (D): CB 38.949 38.949 40.832 -1.883 RESID 17 (D): H 9.106 9.106 8.065 1.041 RESID 18 (D): N 111.686 111.686 117.412 -5.726 RESID 18 (D): HA 4.375 4.375 4.537 -0.162 RESID 18 (D): CA 55.023 55.023 56.190 -1.167 RESID 18 (D): CB 39.763 39.763 40.853 -1.090 RESID 18 (D): H 8.584 8.584 8.651 -0.067 RESID 19 (K): N 118.003 118.003 117.084 0.919 RESID 19 (K): HA 4.436 4.436 4.435 0.001 RESID 19 (K): CA 55.387 55.387 55.808 -0.421 RESID 19 (K): CB 33.867 33.867 34.098 -0.231 RESID 19 (K): H 7.333 7.333 7.608 -0.275 RESID 20 (A): N 123.657 123.657 121.687 1.970 RESID 20 (A): HA 4.618 4.618 5.032 -0.414 RESID 20 (A): CA 50.117 50.117 50.795 -0.678 RESID 20 (A): CB 18.235 18.235 18.900 -0.665 RESID 20 (A): H 7.560 7.560 8.270 -0.710 RESID 21 (P): HA 4.424 4.424 4.267 0.157 RESID 21 (P): CA 66.277 66.277 65.670 0.607 RESID 21 (P): CB 31.508 31.508 31.904 -0.396 RESID 22 (E): N 122.557 122.557 118.357 4.200 RESID 22 (E): HA 4.012 4.012 4.150 -0.138 RESID 22 (E): CA 59.624 59.624 59.223 0.401 RESID 22 (E): CB 28.480 28.480 28.953 -0.473 RESID 22 (E): H 9.855 9.855 8.111 1.744 RESID 23 (T): N 122.201 122.201 117.718 4.483 RESID 23 (T): HA 3.584 3.584 4.084 -0.500 RESID 23 (T): CA 66.554 66.554 67.224 -0.670 RESID 23 (T): CB 67.614 67.614 68.776 -1.162 RESID 23 (T): H 9.390 9.390 8.761 0.629 RESID 24 (V): N 125.111 125.111 121.548 3.563 RESID 24 (V): HA 3.485 3.485 3.895 -0.410 RESID 24 (V): CA 68.307 68.307 66.947 1.360 RESID 24 (V): CB 30.889 30.889 31.223 -0.334 RESID 24 (V): H 9.359 9.359 8.575 0.784 RESID 25 (K): N 121.050 121.050 120.454 0.596 RESID 25 (K): HA 3.868 3.868 3.973 -0.105 RESID 25 (K): CA 60.239 60.239 59.374 0.865 RESID 25 (K): CB 31.697 31.697 31.943 -0.246 RESID 25 (K): H 7.686 7.686 8.494 -0.808 RESID 26 (N): N 116.337 116.337 117.892 -1.555 RESID 26 (N): HA 4.056 4.056 4.429 -0.373 RESID 26 (N): CA 56.559 56.559 56.226 0.333 RESID 26 (N): CB 40.692 40.692 38.428 2.264 RESID 26 (N): H 7.535 7.535 7.996 -0.461 RESID 27 (F): N 119.858 119.858 121.497 -1.639 RESID 27 (F): HA 4.539 4.539 4.465 0.074 RESID 27 (F): CA 60.933 60.933 60.944 -0.011 RESID 27 (F): CB 39.831 39.831 38.971 0.860 RESID 27 (F): H 7.867 7.867 8.325 -0.458 RESID 28 (L): N 120.761 120.761 119.607 1.154 RESID 28 (L): HA 3.743 3.743 3.677 0.066 RESID 28 (L): CA 57.868 57.868 57.932 -0.064 RESID 28 (L): CB 41.254 41.254 41.291 -0.037 RESID 28 (L): H 9.377 9.377 8.671 0.706 RESID 29 (D): N 121.607 121.607 119.526 2.081 RESID 29 (D): HA 4.295 4.295 4.292 0.003 RESID 29 (D): CA 57.829 57.829 57.674 0.155 RESID 29 (D): CB 39.026 39.026 40.359 -1.333 RESID 29 (D): H 8.374 8.374 8.516 -0.142 RESID 30 (Y): N 118.959 118.959 119.440 -0.481 RESID 30 (Y): HA 4.005 4.005 4.329 -0.324 RESID 30 (Y): CA 61.747 61.747 61.705 0.042 RESID 30 (Y): CB 37.739 37.739 38.356 -0.617 RESID 30 (Y): H 7.287 7.287 7.749 -0.462 RESID 31 (C): N 116.202 116.202 118.239 -2.037 RESID 31 (C): HA 4.034 4.034 4.236 -0.202 RESID 31 (C): CA 64.403 64.403 63.588 0.815 RESID 31 (C): CB 27.221 27.221 27.302 -0.081 RESID 31 (C): H 8.336 8.336 8.243 0.093 RESID 32 (R): N 121.949 121.949 120.592 1.357 RESID 32 (R): HA 3.862 3.862 4.116 -0.254 RESID 32 (R): CA 59.719 59.719 58.582 1.137 RESID 32 (R): CB 30.374 30.374 29.950 0.424 RESID 32 (R): H 9.077 9.077 8.290 0.787 RESID 33 (E): N 116.667 116.667 117.069 -0.402 RESID 33 (E): HA 4.187 4.187 4.378 -0.191 RESID 33 (E): CA 56.448 56.448 56.343 0.105 RESID 33 (E): CB 29.258 29.258 29.804 -0.546 RESID 33 (E): H 7.920 7.920 7.683 0.237 RESID 34 (G): N 107.273 107.273 106.619 0.654 RESID 34 (G): CA 45.398 45.398 45.260 0.138 RESID 34 (G): H 7.533 7.533 7.587 -0.054 RESID 35 (F): N 122.134 122.134 121.396 0.738 RESID 35 (F): HA 3.665 3.665 4.249 -0.584 RESID 35 (F): CA 61.605 61.605 59.476 2.129 RESID 35 (F): CB 40.070 40.070 39.586 0.484 RESID 35 (F): H 8.129 8.129 8.556 -0.427 RESID 36 (Y): N 111.250 111.250 115.851 -4.601 RESID 36 (Y): HA 4.324 4.324 4.394 -0.070 RESID 36 (Y): CA 57.678 57.678 58.215 -0.537 RESID 36 (Y): CB 37.460 37.460 38.673 -1.213 RESID 36 (Y): H 7.355 7.355 8.406 -1.051 RESID 37 (N): N 121.890 121.890 119.608 2.282 RESID 37 (N): HA 3.825 3.825 4.565 -0.740 RESID 37 (N): CA 54.179 54.179 54.889 -0.710 RESID 37 (N): CB 35.855 35.855 38.934 -3.079 RESID 37 (N): H 7.106 7.106 7.604 -0.498 RESID 38 (N): N 121.572 121.572 120.037 1.535 RESID 38 (N): HA 4.048 4.048 4.435 -0.387 RESID 38 (N): CA 54.720 54.720 54.482 0.238 RESID 38 (N): CB 38.538 38.538 37.824 0.714 RESID 38 (N): H 9.235 9.235 8.602 0.633 RESID 39 (T): N 104.540 104.540 107.622 -3.082 RESID 39 (T): HA 5.006 5.006 5.275 -0.269 RESID 39 (T): CA 59.979 59.979 60.004 -0.025 RESID 39 (T): CB 72.789 72.789 71.077 1.712 RESID 39 (T): H 7.328 7.328 7.409 -0.081 RESID 40 (I): N 108.904 108.904 114.649 -5.745 RESID 40 (I): HA 5.669 5.669 5.127 0.542 RESID 40 (I): CA 58.800 58.800 58.596 0.204 RESID 40 (I): CB 39.724 39.724 42.139 -2.416 RESID 40 (I): H 7.943 7.943 8.349 -0.406 RESID 41 (F): N 122.068 122.068 123.110 -1.042 RESID 41 (F): HA 4.960 4.960 4.525 0.435 RESID 41 (F): CA 58.817 58.817 58.038 0.779 RESID 41 (F): CB 37.410 37.410 37.407 0.003 RESID 41 (F): H 8.289 8.289 8.496 -0.207 RESID 42 (H): N 121.477 121.477 117.845 3.632 RESID 42 (H): HA 4.276 4.276 4.301 -0.025 RESID 42 (H): CA 56.598 56.598 57.006 -0.408 RESID 42 (H): CB 31.663 31.663 30.469 1.194 RESID 42 (H): H 7.862 7.862 7.844 0.018 RESID 43 (R): N 123.403 123.403 117.351 6.052 RESID 43 (R): HA 4.616 4.616 4.621 -0.005 RESID 43 (R): CA 55.318 55.318 55.288 0.030 RESID 43 (R): CB 32.275 32.275 33.543 -1.268 RESID 43 (R): H 6.933 6.933 7.282 -0.349 RESID 44 (V): N 129.359 129.359 123.321 6.038 RESID 44 (V): HA 4.140 4.140 4.908 -0.768 RESID 44 (V): CA 62.374 62.374 59.912 2.462 RESID 44 (V): CB 35.191 35.191 35.812 -0.621 RESID 44 (V): H 9.023 9.023 8.417 0.606 RESID 45 (I): N 126.532 126.532 126.956 -0.424 RESID 45 (I): HA 4.236 4.236 4.401 -0.165 RESID 45 (I): CA 60.464 60.464 59.627 0.837 RESID 45 (I): CB 39.950 39.950 41.942 -1.992 RESID 45 (I): H 8.243 8.243 7.838 0.405 RESID 46 (N): N 128.015 128.015 127.373 0.642 RESID 46 (N): HA 4.161 4.161 4.558 -0.397 RESID 46 (N): CA 54.341 54.341 55.022 -0.681 RESID 46 (N): CB 36.674 36.674 38.656 -1.982 RESID 46 (N): H 9.127 9.127 8.903 0.224 RESID 47 (G): N 110.314 110.314 108.568 1.746 RESID 47 (G): CA 45.630 45.630 45.710 -0.080 RESID 47 (G): H 7.542 7.542 8.882 -1.340 RESID 48 (F): N 116.701 116.701 117.920 -1.219 RESID 48 (F): HA 5.142 5.142 4.832 0.310 RESID 48 (F): CA 57.500 57.500 56.129 1.371 RESID 48 (F): CB 38.328 38.328 41.379 -3.051 RESID 48 (F): H 7.800 7.800 7.706 0.094 RESID 49 (M): N 117.710 117.710 117.974 -0.264 RESID 49 (M): HA 5.027 5.027 4.488 0.539 RESID 49 (M): CA 55.009 55.009 53.388 1.621 RESID 49 (M): CB 35.120 35.120 33.088 2.032 RESID 49 (M): H 8.363 8.363 6.935 1.428 RESID 50 (I): N 110.774 110.774 112.976 -2.202 RESID 50 (I): HA 4.867 4.867 4.918 -0.051 RESID 50 (I): CA 59.735 59.735 59.344 0.391 RESID 50 (I): CB 40.261 40.261 40.414 -0.153 RESID 50 (I): H 7.749 7.749 7.704 0.045 RESID 51 (Q): N 127.997 127.997 125.233 2.764 RESID 51 (Q): HA 5.201 5.201 5.007 0.194 RESID 51 (Q): CA 54.052 54.052 53.713 0.339 RESID 51 (Q): CB 31.684 31.684 32.922 -1.238 RESID 51 (Q): H 9.198 9.198 8.739 0.459 RESID 52 (G): N 111.413 111.413 107.821 3.592 RESID 52 (G): CA 45.293 45.293 44.240 1.053 RESID 52 (G): H 8.037 8.037 8.428 -0.391 RESID 53 (G): N 106.177 106.177 106.407 -0.230 RESID 53 (G): CA 46.077 46.077 46.136 -0.059 RESID 53 (G): H 8.334 8.334 8.116 0.218 RESID 54 (G): N 129.939 129.939 106.282 23.657 RESID 54 (G): CA 44.412 44.412 44.523 -0.111 RESID 54 (G): H 9.068 9.068 7.861 1.207 RESID 55 (F): N 121.195 121.195 116.508 4.687 RESID 55 (F): HA 4.887 4.887 4.919 -0.032 RESID 55 (F): CA 56.698 56.698 56.124 0.574 RESID 55 (F): CB 41.846 41.846 42.376 -0.530 RESID 55 (F): H 9.329 9.329 7.363 1.966 RESID 56 (E): N 120.126 120.126 119.957 0.169 RESID 56 (E): HA 4.848 4.848 5.037 -0.189 RESID 56 (E): CA 54.199 54.199 53.682 0.517 RESID 56 (E): CB 29.452 29.452 29.913 -0.461 RESID 56 (E): H 8.531 8.531 8.154 0.377 RESID 57 (P): HA 3.990 3.990 4.333 -0.343 RESID 57 (P): CA 64.863 64.863 63.980 0.883 RESID 57 (P): CB 30.868 30.868 31.709 -0.841 RESID 58 (G): N 113.477 113.477 104.064 9.413 RESID 58 (G): CA 44.366 44.366 44.204 0.162 RESID 58 (G): H 9.454 9.454 7.943 1.511 RESID 59 (M): N 114.007 114.007 116.485 -2.478 RESID 59 (M): HA 3.946 3.946 3.616 0.330 RESID 59 (M): CA 54.650 54.650 56.028 -1.378 RESID 59 (M): CB 25.875 25.875 28.830 -2.955 RESID 59 (M): H 8.027 8.027 7.905 0.122 RESID 60 (K): N 120.420 120.420 119.726 0.694 RESID 60 (K): HA 4.466 4.466 4.467 -0.001 RESID 60 (K): CA 54.958 54.958 55.753 -0.795 RESID 60 (K): CB 32.310 32.310 33.105 -0.795 RESID 60 (K): H 6.996 6.996 7.557 -0.561 RESID 61 (Q): N 130.250 130.250 125.984 4.266 RESID 61 (Q): HA 3.386 3.386 4.272 -0.886 RESID 61 (Q): CA 56.779 56.779 56.156 0.623 RESID 61 (Q): CB 28.441 28.441 29.307 -0.866 RESID 61 (Q): H 8.965 8.965 8.765 0.200 RESID 62 (K): N 126.196 126.196 127.027 -0.831 RESID 62 (K): HA 4.130 4.130 4.357 -0.227 RESID 62 (K): CA 56.690 56.690 55.438 1.252 RESID 62 (K): CB 32.772 32.772 32.636 0.136 RESID 62 (K): H 7.323 7.323 8.300 -0.977 RESID 63 (A): N 127.588 127.588 124.146 3.442 RESID 63 (A): HA 4.284 4.284 4.463 -0.179 RESID 63 (A): CA 52.645 52.645 51.625 1.020 RESID 63 (A): CB 18.373 18.373 17.504 0.869 RESID 63 (A): H 8.458 8.458 8.615 -0.157 RESID 64 (T): N 111.370 111.370 114.922 -3.552 RESID 64 (T): HA 4.550 4.550 4.276 0.274 RESID 64 (T): CA 60.554 60.554 62.147 -1.593 RESID 64 (T): CB 71.700 71.700 68.552 3.148 RESID 64 (T): H 8.122 8.122 7.903 0.219 RESID 65 (K): N 118.451 118.451 126.626 -8.175 RESID 65 (K): HA 4.419 4.419 4.498 -0.079 RESID 65 (K): CA 55.346 55.346 55.078 0.268 RESID 65 (K): CB 32.482 32.482 34.403 -1.921 RESID 65 (K): H 7.879 7.879 7.927 -0.048 RESID 66 (E): N 118.805 118.805 118.836 -0.031 RESID 66 (E): HA 4.157 4.157 4.127 0.030 RESID 66 (E): CA 55.882 55.882 56.265 -0.383 RESID 66 (E): CB 28.350 28.350 28.059 0.291 RESID 66 (E): H 7.872 7.872 8.736 -0.864 RESID 67 (P): HA 4.854 4.854 4.537 0.317 RESID 67 (P): CA 62.155 62.155 63.177 -1.022 RESID 67 (P): CB 32.690 32.690 32.172 0.518 RESID 68 (I): N 112.686 112.686 123.273 -10.587 RESID 68 (I): HA 4.437 4.437 4.399 0.038 RESID 68 (I): CA 58.971 58.971 60.170 -1.199 RESID 68 (I): CB 41.525 41.525 39.721 1.804 RESID 68 (I): H 8.235 8.235 8.617 -0.382 RESID 69 (K): N 121.199 121.199 123.054 -1.855 RESID 69 (K): HA 3.941 3.941 4.609 -0.668 RESID 69 (K): CA 55.060 55.060 55.278 -0.217 RESID 69 (K): CB 32.140 32.140 33.259 -1.119 RESID 69 (K): H 7.849 7.849 8.348 -0.499 RESID 70 (N): N 126.585 126.585 119.737 6.848 RESID 70 (N): HA 4.222 4.222 4.691 -0.469 RESID 70 (N): CA 53.328 53.328 53.755 -0.427 RESID 70 (N): CB 37.137 37.137 38.656 -1.519 RESID 70 (N): H 10.816 10.816 8.842 1.974 RESID 71 (E): N 126.223 126.223 125.338 0.885 RESID 71 (E): HA 4.653 4.653 4.779 -0.126 RESID 71 (E): CA 55.597 55.597 56.451 -0.854 RESID 71 (E): CB 29.780 29.780 29.504 0.276 RESID 71 (E): H 8.202 8.202 8.852 -0.650 RESID 72 (A): N 120.736 120.736 122.803 -2.067 RESID 72 (A): HA 4.232 4.232 4.156 0.076 RESID 72 (A): CA 55.120 55.120 54.677 0.443 RESID 72 (A): CB 18.506 18.506 19.072 -0.566 RESID 72 (A): H 9.149 9.149 8.148 1.001 RESID 73 (N): N 114.744 114.744 115.097 -0.353 RESID 73 (N): HA 3.181 3.181 2.235 0.946 RESID 73 (N): CA 52.331 52.331 54.027 -1.696 RESID 73 (N): CB 34.676 34.676 36.833 -2.157 RESID 73 (N): H 7.892 7.892 8.461 -0.569 RESID 74 (N): N 119.796 119.796 117.649 2.147 RESID 74 (N): HA 4.379 4.379 4.572 -0.193 RESID 74 (N): CA 52.767 52.767 53.678 -0.911 RESID 74 (N): CB 38.415 38.415 38.793 -0.378 RESID 74 (N): H 8.408 8.408 7.318 1.090 RESID 75 (G): N 108.891 108.891 107.899 0.992 RESID 75 (G): CA 45.627 45.627 45.378 0.249 RESID 75 (G): H 7.971 7.971 7.717 0.254 RESID 76 (L): N 120.602 120.602 118.757 1.845 RESID 76 (L): HA 4.311 4.311 4.376 -0.065 RESID 76 (L): CA 54.599 54.599 54.726 -0.127 RESID 76 (L): CB 41.088 41.088 42.893 -1.805 RESID 76 (L): H 7.734 7.734 7.374 0.360 RESID 77 (K): N 121.982 121.982 118.805 3.177 RESID 77 (K): HA 4.450 4.450 4.756 -0.306 RESID 77 (K): CA 55.001 55.001 55.056 -0.055 RESID 77 (K): CB 34.700 34.700 35.563 -0.863 RESID 77 (K): H 8.161 8.161 8.272 -0.111 RESID 78 (N): N 124.764 124.764 122.524 2.240 RESID 78 (N): HA 4.667 4.667 5.165 -0.498 RESID 78 (N): CA 54.314 54.314 52.994 1.320 RESID 78 (N): CB 37.130 37.130 38.990 -1.860 RESID 78 (N): H 9.564 9.564 9.353 0.211 RESID 79 (T): N 114.955 114.955 111.282 3.673 RESID 79 (T): HA 4.263 4.263 4.983 -0.720 RESID 79 (T): CA 60.774 60.774 59.477 1.297 RESID 79 (T): CB 70.347 70.347 71.262 -0.915 RESID 79 (T): H 8.190 8.190 7.505 0.685 RESID 80 (R): N 124.080 124.080 122.169 1.911 RESID 80 (R): HA 3.203 3.203 4.110 -0.907 RESID 80 (R): CA 58.487 58.487 57.057 1.430 RESID 80 (R): CB 28.909 28.909 29.503 -0.594 RESID 80 (R): H 9.203 9.203 8.831 0.372 RESID 81 (G): N 115.741 115.741 113.631 2.110 RESID 81 (G): CA 45.071 45.071 45.320 -0.249 RESID 81 (G): H 8.976 8.976 9.302 -0.326 RESID 82 (T): N 110.362 110.362 111.806 -1.444 RESID 82 (T): HA 4.623 4.623 4.599 0.024 RESID 82 (T): CA 61.694 61.694 59.830 1.864 RESID 82 (T): CB 72.230 72.230 71.322 0.908 RESID 82 (T): H 8.070 8.070 7.625 0.445 RESID 83 (L): N 121.341 121.341 123.128 -1.787 RESID 83 (L): HA 5.219 5.219 5.296 -0.077 RESID 83 (L): CA 54.350 54.350 53.885 0.465 RESID 83 (L): CB 43.519 43.519 45.658 -2.139 RESID 83 (L): H 7.918 7.918 8.205 -0.287 RESID 84 (A): N 121.663 121.663 123.847 -2.184 RESID 84 (A): HA 5.517 5.517 5.230 0.287 RESID 84 (A): CA 49.069 49.069 49.626 -0.557 RESID 84 (A): CB 23.985 23.985 22.527 1.458 RESID 84 (A): H 8.053 8.053 8.069 -0.016 RESID 85 (M): N 115.338 115.338 118.727 -3.389 RESID 85 (M): HA 5.241 5.241 4.712 0.529 RESID 85 (M): CA 52.707 52.707 53.093 -0.385 RESID 85 (M): CB 29.801 29.801 32.261 -2.460 RESID 85 (M): H 7.539 7.539 8.158 -0.619 RESID 86 (A): N 126.558 126.558 127.140 -0.582 RESID 86 (A): HA 4.683 4.683 4.926 -0.243 RESID 86 (A): CA 51.207 51.207 50.935 0.272 RESID 86 (A): CB 19.416 19.416 20.963 -1.547 RESID 86 (A): H 8.287 8.287 8.792 -0.505 RESID 87 (R): N 113.623 113.623 118.323 -4.700 RESID 87 (R): HA 4.634 4.634 4.492 0.142 RESID 87 (R): CA 55.768 55.768 56.047 -0.279 RESID 87 (R): CB 29.722 29.722 31.978 -2.256 RESID 87 (R): H 8.031 8.031 8.637 -0.606 RESID 88 (T): N 111.627 111.627 115.732 -4.105 RESID 88 (T): HA 4.624 4.624 4.342 0.282 RESID 88 (T): CA 60.554 60.554 64.325 -3.771 RESID 88 (T): CB 68.430 68.430 69.734 -1.304 RESID 88 (T): H 7.892 7.892 8.289 -0.397 RESID 89 (Q): N 117.361 117.361 118.317 -0.956 RESID 89 (Q): HA 3.851 3.851 4.448 -0.597 RESID 89 (Q): CA 58.911 58.911 56.123 2.788 RESID 89 (Q): CB 28.370 28.370 30.582 -2.212 RESID 89 (Q): H 8.188 8.188 8.081 0.107 RESID 90 (A): N 122.998 122.998 123.771 -0.773 RESID 90 (A): HA 4.345 4.345 4.788 -0.443 RESID 90 (A): CA 49.726 49.726 50.475 -0.749 RESID 90 (A): CB 17.174 17.174 18.593 -1.419 RESID 90 (A): H 7.962 7.962 7.980 -0.018 RESID 91 (P): HA 3.468 3.468 4.065 -0.597 RESID 91 (P): CA 65.437 65.437 64.525 0.912 RESID 91 (P): CB 29.969 29.969 31.616 -1.647 RESID 92 (H): N 118.470 118.470 117.046 1.424 RESID 92 (H): HA 4.824 4.824 4.879 -0.055 RESID 92 (H): CA 54.201 54.201 55.784 -1.583 RESID 92 (H): CB 28.309 28.309 29.206 -0.896 RESID 92 (H): H 7.977 7.977 8.260 -0.283 RESID 93 (S): N 108.425 108.425 115.049 -6.624 RESID 93 (S): HA 4.380 4.380 4.644 -0.264 RESID 93 (S): CA 57.696 57.696 57.723 -0.027 RESID 93 (S): CB 65.924 65.924 63.902 2.022 RESID 93 (S): H 6.374 6.374 7.872 -1.498 RESID 94 (A): N 130.109 130.109 126.344 3.765 RESID 94 (A): HA 4.276 4.276 4.827 -0.551 RESID 94 (A): CA 54.173 54.173 52.088 2.085 RESID 94 (A): CB 20.366 20.366 18.307 2.059 RESID 94 (A): H 8.543 8.543 7.612 0.931 RESID 95 (T): N 110.794 110.794 116.759 -5.965 RESID 95 (T): HA 4.722 4.722 4.449 0.273 RESID 95 (T): CA 59.725 59.725 63.988 -4.263 RESID 95 (T): CB 70.157 70.157 69.598 0.559 RESID 95 (T): H 8.925 8.925 8.304 0.621 RESID 96 (A): N 121.615 121.615 121.076 0.539 RESID 96 (A): HA 4.427 4.427 4.917 -0.490 RESID 96 (A): CA 51.536 51.536 51.865 -0.329 RESID 96 (A): CB 23.216 23.216 20.253 2.963 RESID 96 (A): H 7.954 7.954 8.486 -0.532 RESID 97 (Q): N 115.548 115.548 120.172 -4.624 RESID 97 (Q): HA 4.629 4.629 4.862 -0.233 RESID 97 (Q): CA 57.388 57.388 56.170 1.218 RESID 97 (Q): CB 30.757 30.757 29.378 1.379 RESID 97 (Q): H 7.866 7.866 8.016 -0.150 RESID 98 (F): N 117.593 117.593 120.348 -2.755 RESID 98 (F): HA 5.788 5.788 5.545 0.243 RESID 98 (F): CA 54.655 54.655 55.590 -0.936 RESID 98 (F): CB 43.225 43.225 43.230 -0.005 RESID 98 (F): H 7.623 7.623 8.347 -0.724 RESID 99 (F): N 116.226 116.226 114.586 1.640 RESID 99 (F): HA 5.732 5.732 5.287 0.445 RESID 99 (F): CA 55.049 55.049 55.586 -0.536 RESID 99 (F): CB 44.020 44.020 42.244 1.776 RESID 99 (F): H 9.518 9.518 8.868 0.650 RESID 100 (I): N 117.687 117.687 120.302 -2.615 RESID 100 (I): HA 4.827 4.827 4.831 -0.004 RESID 100 (I): CA 59.349 59.349 60.065 -0.716 RESID 100 (I): CB 39.669 39.669 39.943 -0.274 RESID 100 (I): H 9.136 9.136 9.031 0.105 RESID 101 (N): N 126.524 126.524 128.579 -2.055 RESID 101 (N): HA 4.459 4.459 4.700 -0.241 RESID 101 (N): CA 55.733 55.733 53.626 2.107 RESID 101 (N): CB 39.926 39.926 38.073 1.853 RESID 101 (N): H 8.877 8.877 9.188 -0.311 RESID 102 (V): N 117.660 117.660 120.048 -2.388 RESID 102 (V): HA 4.411 4.411 3.996 0.415 RESID 102 (V): CA 61.907 61.907 63.196 -1.289 RESID 102 (V): CB 30.370 30.370 31.955 -1.585 RESID 102 (V): H 7.700 7.700 7.745 -0.045 RESID 103 (V): N 116.637 116.637 111.591 5.046 RESID 103 (V): HA 4.353 4.353 4.457 -0.104 RESID 103 (V): CA 59.659 59.659 58.632 1.027 RESID 103 (V): CB 35.510 35.510 35.405 0.105 RESID 103 (V): H 7.753 7.753 6.888 0.865 RESID 104 (D): N 118.510 118.510 121.272 -2.762 RESID 104 (D): HA 4.255 4.255 4.493 -0.238 RESID 104 (D): CA 55.500 55.500 55.277 0.223 RESID 104 (D): CB 39.088 39.088 41.134 -2.046 RESID 104 (D): H 8.171 8.171 8.567 -0.396 RESID 105 (N): N 128.132 128.132 125.470 2.662 RESID 105 (N): HA 5.079 5.079 5.193 -0.114 RESID 105 (N): CA 51.529 51.529 52.408 -0.879 RESID 105 (N): CB 39.135 39.135 39.221 -0.086 RESID 105 (N): H 8.352 8.352 8.939 -0.587 RESID 106 (D): N 121.636 121.636 121.672 -0.036 RESID 106 (D): HA 4.271 4.271 4.548 -0.277 RESID 106 (D): CA 56.787 56.787 57.027 -0.240 RESID 106 (D): CB 39.805 39.805 41.043 -1.238 RESID 106 (D): H 8.203 8.203 8.518 -0.315 RESID 107 (F): N 114.525 114.525 115.793 -1.268 RESID 107 (F): HA 4.498 4.498 4.501 -0.003 RESID 107 (F): CA 57.395 57.395 58.884 -1.489 RESID 107 (F): CB 36.780 36.780 38.518 -1.738 RESID 107 (F): H 7.388 7.388 8.082 -0.694 RESID 108 (L): N 121.576 121.576 118.175 3.401 RESID 108 (L): HA 4.466 4.466 4.357 0.109 RESID 108 (L): CA 54.478 54.478 54.855 -0.377 RESID 108 (L): CB 42.099 42.099 41.085 1.014 RESID 108 (L): H 7.163 7.163 7.505 -0.342 RESID 109 (N): N 116.121 116.121 118.333 -2.212 RESID 109 (N): HA 5.149 5.149 4.876 0.273 RESID 109 (N): CA 52.970 52.970 53.486 -0.516 RESID 109 (N): CB 38.119 38.119 39.138 -1.019 RESID 109 (N): H 7.312 7.312 7.666 -0.354 RESID 110 (F): N 124.182 124.182 119.701 4.481 RESID 110 (F): HA 4.252 4.252 4.819 -0.567 RESID 110 (F): CA 59.055 59.055 58.965 0.090 RESID 110 (F): CB 39.793 39.793 40.643 -0.850 RESID 110 (F): H 8.825 8.825 7.971 0.854 RESID 111 (S): N 122.136 122.136 121.611 0.525 RESID 111 (S): HA 4.179 4.179 4.408 -0.229 RESID 111 (S): CA 57.521 57.521 57.704 -0.183 RESID 111 (S): CB 64.617 64.617 64.291 0.326 RESID 111 (S): H 9.456 9.456 8.082 1.374 RESID 112 (G): N 110.435 110.435 107.657 2.778 RESID 112 (G): CA 45.378 45.378 44.688 0.690 RESID 112 (G): H 5.514 5.514 7.087 -1.573 RESID 113 (E): N 118.926 118.926 116.717 2.209 RESID 113 (E): HA 2.647 2.647 3.529 -0.882 RESID 113 (E): CA 54.970 54.970 57.298 -2.328 RESID 113 (E): CB 26.663 26.663 29.226 -2.563 RESID 113 (E): H 7.862 7.862 8.016 -0.154 RESID 114 (S): N 119.323 119.323 114.528 4.795 RESID 114 (S): HA 4.625 4.625 4.783 -0.158 RESID 114 (S): CA 56.279 56.279 56.047 0.232 RESID 114 (S): H 7.621 7.621 8.019 -0.398 RESID 115 (L): N 122.373 122.373 128.761 -6.388 RESID 115 (L): HA 4.117 4.117 4.085 0.032 RESID 115 (L): CA 58.960 58.960 57.051 1.909 RESID 115 (L): CB 41.125 41.125 41.909 -0.784 RESID 115 (L): H 8.745 8.745 9.067 -0.322 RESID 116 (Q): N 114.490 114.490 115.989 -1.499 RESID 116 (Q): HA 4.262 4.262 4.322 -0.060 RESID 116 (Q): CA 57.127 57.127 56.449 0.678 RESID 116 (Q): CB 28.197 28.197 28.918 -0.721 RESID 116 (Q): H 8.292 8.292 8.154 0.138 RESID 117 (G): N 109.729 109.729 108.101 1.628 RESID 117 (G): CA 45.541 45.541 45.127 0.415 RESID 117 (G): H 7.832 7.832 8.284 -0.452 RESID 118 (W): N 123.807 123.807 123.949 -0.142 RESID 118 (W): HA 4.314 4.314 4.944 -0.630 RESID 118 (W): CA 62.294 62.294 54.934 7.360 RESID 118 (W): CB 30.167 30.167 28.051 2.116 RESID 118 (W): H 7.801 7.801 7.813 -0.012 RESID 119 (G): N 124.815 124.815 110.994 13.821 RESID 119 (G): CA 45.319 45.319 45.167 0.152 RESID 119 (G): H 7.438 7.438 8.598 -1.160 RESID 120 (Y): N 119.720 119.720 117.611 2.109 RESID 120 (Y): HA 5.202 5.202 5.014 0.188 RESID 120 (Y): CA 57.319 57.319 57.045 0.274 RESID 120 (Y): CB 39.739 39.739 42.295 -2.556 RESID 120 (Y): H 8.281 8.281 8.417 -0.136 RESID 121 (C): N 126.117 126.117 122.563 3.554 RESID 121 (C): HA 4.239 4.239 4.683 -0.444 RESID 121 (C): CA 59.697 59.697 58.733 0.964 RESID 121 (C): CB 28.010 28.010 28.287 -0.277 RESID 121 (C): H 9.818 9.818 9.252 0.566 RESID 122 (V): N 106.168 106.168 130.465 -24.297 RESID 122 (V): HA 4.563 4.563 4.210 0.353 RESID 122 (V): CA 62.650 62.650 62.967 -0.317 RESID 122 (V): CB 31.479 31.479 30.577 0.902 RESID 122 (V): H 9.382 9.382 8.981 0.401 RESID 123 (F): N 118.398 118.398 125.120 -6.722 RESID 123 (F): HA 4.861 4.861 4.667 0.194 RESID 123 (F): CA 54.939 54.939 57.611 -2.672 RESID 123 (F): CB 41.640 41.640 39.586 2.054 RESID 123 (F): H 7.842 7.842 8.230 -0.388 RESID 124 (A): N 124.412 124.412 118.495 5.917 RESID 124 (A): HA 3.650 3.650 3.666 -0.016 RESID 124 (A): CA 50.759 50.759 50.620 0.139 RESID 124 (A): CB 22.635 22.635 20.735 1.901 RESID 124 (A): H 7.327 7.327 6.970 0.357 RESID 125 (E): N 115.272 115.272 117.285 -2.013 RESID 125 (E): HA 4.771 4.771 4.629 0.142 RESID 125 (E): CA 54.651 54.651 54.365 0.286 RESID 125 (E): CB 32.770 32.770 33.483 -0.714 RESID 125 (E): H 8.223 8.223 8.232 -0.009 RESID 126 (V): N 123.948 123.948 121.669 2.279 RESID 126 (V): HA 3.909 3.909 3.992 -0.083 RESID 126 (V): CA 63.265 63.265 63.686 -0.421 RESID 126 (V): CB 31.810 31.810 32.598 -0.788 RESID 126 (V): H 8.786 8.786 8.305 0.481 RESID 127 (V): N 123.644 123.644 127.339 -3.695 RESID 127 (V): HA 4.350 4.350 4.255 0.095 RESID 127 (V): CA 61.494 61.494 63.577 -2.083 RESID 127 (V): CB 32.482 32.482 32.934 -0.452 RESID 127 (V): H 9.096 9.096 8.999 0.097 RESID 128 (D): N 121.165 121.165 119.115 2.050 RESID 128 (D): HA 4.922 4.922 4.866 0.056 RESID 128 (D): CA 54.401 54.401 53.614 0.787 RESID 128 (D): CB 43.049 43.049 44.025 -0.976 RESID 128 (D): H 7.719 7.719 7.718 0.001 RESID 129 (G): N 110.821 110.821 108.029 2.792 RESID 129 (G): CA 45.761 45.761 45.559 0.202 RESID 129 (G): H 8.276 8.276 8.924 -0.648 RESID 130 (M): N 122.991 122.991 119.972 3.019 RESID 130 (M): HA 4.468 4.468 4.171 0.297 RESID 130 (M): CA 55.953 55.953 57.898 -1.945 RESID 130 (M): CB 28.771 28.771 31.510 -2.739 RESID 130 (M): H 8.945 8.945 8.454 0.491 RESID 131 (D): N 117.183 117.183 118.509 -1.326 RESID 131 (D): HA 4.245 4.245 4.460 -0.215 RESID 131 (D): CA 56.639 56.639 57.507 -0.868 RESID 131 (D): CB 38.678 38.678 40.324 -1.645 RESID 131 (D): H 8.924 8.924 8.713 0.211 RESID 132 (V): N 124.340 124.340 120.187 4.153 RESID 132 (V): HA 3.439 3.439 3.799 -0.360 RESID 132 (V): CA 66.015 66.015 65.555 0.461 RESID 132 (V): CB 30.781 30.781 31.827 -1.046 RESID 132 (V): H 7.222 7.222 7.665 -0.443 RESID 133 (V): N 121.730 121.730 120.803 0.927 RESID 133 (V): HA 3.018 3.018 3.430 -0.412 RESID 133 (V): CA 67.076 67.076 67.179 -0.103 RESID 133 (V): CB 30.820 30.820 31.306 -0.486 RESID 133 (V): H 7.367 7.367 8.183 -0.816 RESID 134 (D): N 117.555 117.555 118.329 -0.774 RESID 134 (D): HA 4.250 4.250 4.335 -0.085 RESID 134 (D): CA 56.263 56.263 57.194 -0.930 RESID 134 (D): CB 39.812 39.812 40.980 -1.168 RESID 134 (D): H 8.411 8.411 8.217 0.194 RESID 135 (K): N 122.646 122.646 119.966 2.680 RESID 135 (K): HA 4.001 4.001 4.125 -0.124 RESID 135 (K): CA 58.908 58.908 58.270 0.638 RESID 135 (K): CB 32.010 32.010 32.016 -0.006 RESID 135 (K): H 7.418 7.418 7.303 0.115 RESID 136 (I): N 121.613 121.613 117.421 4.192 RESID 136 (I): HA 3.062 3.062 3.541 -0.479 RESID 136 (I): CA 65.307 65.307 64.079 1.228 RESID 136 (I): CB 37.299 37.299 37.800 -0.501 RESID 136 (I): H 8.075 8.075 8.241 -0.166 RESID 137 (K): N 113.499 113.499 117.095 -3.596 RESID 137 (K): HA 3.744 3.744 4.218 -0.474 RESID 137 (K): CA 57.888 57.888 57.846 0.042 RESID 137 (K): CB 31.355 31.355 32.427 -1.072 RESID 137 (K): H 7.976 7.976 7.531 0.445 RESID 138 (G): N 104.829 104.829 107.781 -2.952 RESID 138 (G): CA 44.181 44.181 45.767 -1.586 RESID 138 (G): H 6.858 6.858 7.452 -0.594 RESID 139 (V): N 116.189 116.189 116.141 0.048 RESID 139 (V): HA 4.083 4.083 3.837 0.246 RESID 139 (V): CA 61.744 61.744 62.796 -1.052 RESID 139 (V): CB 32.850 32.850 31.308 1.542 RESID 139 (V): H 7.220 7.220 7.242 -0.022 RESID 140 (A): N 123.097 123.097 120.514 2.583 RESID 140 (A): HA 4.282 4.282 4.074 0.208 RESID 140 (A): CA 52.850 52.850 52.347 0.503 RESID 140 (A): CB 18.372 18.372 18.885 -0.513 RESID 140 (A): H 8.262 8.262 7.704 0.558 RESID 141 (T): N 113.326 113.326 113.191 0.135 RESID 141 (T): HA 4.925 4.925 5.286 -0.361 RESID 141 (T): CA 59.382 59.382 59.787 -0.405 RESID 141 (T): CB 73.286 73.286 71.028 2.257 RESID 141 (T): H 8.278 8.278 8.158 0.120 RESID 142 (G): N 107.299 107.299 109.202 -1.903 RESID 142 (G): CA 45.172 45.172 45.380 -0.208 RESID 142 (G): H 8.484 8.484 8.579 -0.095 RESID 143 (R): N 120.230 120.230 122.536 -2.306 RESID 143 (R): HA 4.797 4.797 4.330 0.467 RESID 143 (R): CA 55.200 55.200 57.104 -1.904 RESID 143 (R): CB 31.351 31.351 31.083 0.268 RESID 143 (R): H 8.185 8.185 8.456 -0.271 RESID 144 (S): N 119.429 119.429 123.039 -3.610 RESID 144 (S): HA 4.466 4.466 4.731 -0.265 RESID 144 (S): CA 56.856 56.856 57.783 -0.927 RESID 144 (S): CB 63.174 63.174 63.504 -0.330 RESID 144 (S): H 8.427 8.427 8.837 -0.410 RESID 145 (G): N 117.736 117.736 114.337 3.399 RESID 145 (G): CA 46.686 46.686 46.697 -0.011 RESID 145 (G): H 8.902 8.902 8.584 0.319 RESID 146 (M): N 125.723 125.723 122.658 3.065 RESID 146 (M): HA 4.315 4.315 4.341 -0.026 RESID 146 (M): CA 55.431 55.431 56.160 -0.729 RESID 146 (M): H 8.827 8.827 8.306 0.521 RESID 147 (H): N 121.581 121.581 118.876 2.705 RESID 147 (H): HA 4.424 4.424 4.719 -0.295 RESID 147 (H): CA 56.075 56.075 55.038 1.037 RESID 147 (H): CB 31.593 31.593 29.737 1.856 RESID 147 (H): H 8.010 8.010 7.715 0.295 RESID 148 (Q): N 121.305 121.305 125.573 -4.268 RESID 148 (Q): HA 4.470 4.470 4.542 -0.072 RESID 148 (Q): CA 54.464 54.464 55.384 -0.920 RESID 148 (Q): CB 31.691 31.691 30.705 0.986 RESID 148 (Q): H 8.681 8.681 8.521 0.160 RESID 149 (D): N 117.085 117.085 119.050 -1.965 RESID 149 (D): CB 39.479 39.479 40.448 -0.969 RESID 149 (D): H 8.635 8.635 8.662 -0.027 RESID 150 (V): N 120.313 120.313 111.954 8.359 RESID 150 (V): HA 4.379 4.379 4.452 -0.073 RESID 150 (V): CA 59.168 59.168 59.699 -0.531 RESID 150 (V): CB 33.080 33.080 31.488 1.592 RESID 150 (V): H 8.470 8.470 7.635 0.835 RESID 151 (P): HA 4.414 4.414 4.612 -0.198 RESID 151 (P): CA 63.936 63.936 62.913 1.023 RESID 151 (P): CB 32.176 32.176 31.962 0.214 RESID 152 (K): N 125.675 125.675 122.119 3.556 RESID 152 (K): HA 3.871 3.871 4.196 -0.325 RESID 152 (K): CA 58.601 58.601 57.332 1.269 RESID 152 (K): CB 31.785 31.785 32.881 -1.096 RESID 152 (K): H 8.169 8.169 8.399 -0.230 RESID 153 (E): N 119.081 119.081 120.552 -1.471 RESID 153 (E): HA 4.395 4.395 4.378 0.017 RESID 153 (E): CA 54.216 54.216 56.615 -2.399 RESID 153 (E): CB 30.738 30.738 30.553 0.185 RESID 153 (E): H 7.960 7.960 8.236 -0.276 RESID 154 (D): N 121.884 121.884 121.141 0.743 RESID 154 (D): HA 4.232 4.232 4.639 -0.407 RESID 154 (D): CA 56.100 56.100 53.990 2.110 RESID 154 (D): CB 40.540 40.540 40.841 -0.301 RESID 154 (D): H 8.149 8.149 8.582 -0.433 RESID 155 (V): N 129.777 129.777 125.648 4.129 RESID 155 (V): HA 4.439 4.439 4.810 -0.371 RESID 155 (V): CA 62.311 62.311 61.321 0.990 RESID 155 (V): CB 31.469 31.469 31.983 -0.513 RESID 155 (V): H 10.043 10.043 8.637 1.406 RESID 156 (I): N 125.807 125.807 124.256 1.551 RESID 156 (I): HA 4.412 4.412 5.244 -0.832 RESID 156 (I): CA 60.685 60.685 58.555 2.130 RESID 156 (I): CB 42.914 42.914 42.411 0.503 RESID 156 (I): H 8.252 8.252 9.492 -1.240 RESID 157 (I): N 126.581 126.581 126.606 -0.025 RESID 157 (I): HA 3.679 3.679 4.246 -0.567 RESID 157 (I): CA 62.505 62.505 61.900 0.605 RESID 157 (I): CB 36.372 36.372 36.599 -0.227 RESID 157 (I): H 9.168 9.168 9.114 0.054 RESID 158 (E): N 130.185 130.185 128.640 1.545 RESID 158 (E): HA 4.040 4.040 4.271 -0.231 RESID 158 (E): CA 58.906 58.906 58.687 0.219 RESID 158 (E): CB 29.998 29.998 30.713 -0.715 RESID 158 (E): H 8.910 8.910 8.840 0.070 RESID 159 (S): N 108.037 108.037 111.442 -3.405 RESID 159 (S): HA 4.399 4.399 4.992 -0.593 RESID 159 (S): CA 57.505 57.505 57.036 0.469 RESID 159 (S): CB 64.403 64.403 65.321 -0.918 RESID 159 (S): H 7.772 7.772 8.115 -0.343 RESID 160 (V): N 119.790 119.790 121.651 -1.861 RESID 160 (V): HA 5.175 5.175 5.382 -0.207 RESID 160 (V): CA 60.565 60.565 61.049 -0.484 RESID 160 (V): CB 35.015 35.015 35.818 -0.803 RESID 160 (V): H 7.681 7.681 8.655 -0.974 RESID 161 (T): N 122.628 122.628 122.117 0.511 RESID 161 (T): HA 4.662 4.662 4.741 -0.079 RESID 161 (T): CA 61.452 61.452 61.106 0.346 RESID 161 (T): CB 70.781 70.781 71.598 -0.817 RESID 161 (T): H 8.817 8.817 9.232 -0.415 RESID 162 (V): N 129.304 129.304 127.577 1.727 RESID 162 (V): HA 4.487 4.487 4.341 0.146 RESID 162 (V): CA 61.757 61.757 62.257 -0.500 RESID 162 (V): CB 32.482 32.482 32.211 0.271 RESID 162 (V): H 9.075 9.075 8.607 0.468 RESID 163 (S): N 123.979 123.979 123.967 0.012 RESID 163 (S): HA 4.601 4.601 4.720 -0.119 RESID 163 (S): CA 57.521 57.521 56.897 0.624 RESID 163 (S): CB 64.409 64.409 64.538 -0.129 RESID 163 (S): H 8.727 8.727 8.757 -0.030 N HA C CA CB H RESID 3 (T): -1.952 0.158 ----- -0.506 0.563 -0.190 RESID 4 (F): -0.902 -0.230 ----- -1.067 -1.463 0.292 RESID 5 (H): 1.406 0.276 ----- -0.656 -3.440 -0.648 RESID 6 (T): -1.215 1.013 ----- 1.013 1.077 -0.345 RESID 7 (N): -4.839 0.028 ----- -0.581 -2.709 0.315 RESID 8 (H): 1.437 -0.266 ----- -0.124 1.435 1.026 RESID 9 (G): 2.054 ----- ----- -0.841 ----- -0.322 RESID 10 (D): 2.483 0.343 ----- -0.313 -0.400 0.376 RESID 11 (I): -2.326 -0.265 ----- 1.062 -0.303 -0.207 RESID 12 (V): 4.251 -0.146 ----- 1.534 -2.275 -0.081 RESID 13 (I): 1.180 -0.110 ----- 0.325 0.154 0.495 RESID 14 (K): 0.314 0.153 ----- -0.702 0.348 -0.058 RESID 15 (T): -3.820 -0.184 ----- -0.828 -0.448 -0.058 RESID 16 (F): -1.523 0.518 ----- -1.417 -0.485 -0.631 RESID 17 (D): -2.230 -0.810 ----- 0.400 -1.883 1.041 RESID 18 (D): -5.726 -0.162 ----- -1.167 -1.090 -0.067 RESID 19 (K): 0.919 0.001 ----- -0.421 -0.231 -0.275 RESID 20 (A): 1.970 -0.414 ----- -0.678 -0.665 -0.710 RESID 21 (P): ----- 0.157 ----- 0.607 -0.396 ----- RESID 22 (E): 4.200 -0.138 ----- 0.401 -0.473 1.744 RESID 23 (T): 4.483 -0.500 ----- -0.670 -1.162 0.629 RESID 24 (V): 3.563 -0.410 ----- 1.360 -0.334 0.784 RESID 25 (K): 0.596 -0.105 ----- 0.865 -0.246 -0.808 RESID 26 (N): -1.555 -0.373 ----- 0.333 2.264 -0.461 RESID 27 (F): -1.639 0.074 ----- -0.011 0.860 -0.458 RESID 28 (L): 1.154 0.066 ----- -0.064 -0.037 0.706 RESID 29 (D): 2.081 0.003 ----- 0.155 -1.333 -0.142 RESID 30 (Y): -0.481 -0.324 ----- 0.042 -0.617 -0.462 RESID 31 (C): -2.037 -0.202 ----- 0.815 -0.081 0.093 RESID 32 (R): 1.357 -0.254 ----- 1.137 0.424 0.787 RESID 33 (E): -0.402 -0.191 ----- 0.105 -0.546 0.237 RESID 34 (G): 0.654 ----- ----- 0.138 ----- -0.054 RESID 35 (F): 0.738 -0.584 ----- 2.129 0.484 -0.427 RESID 36 (Y): -4.601 -0.070 ----- -0.537 -1.213 -1.051 RESID 37 (N): 2.282 -0.740 ----- -0.710 -3.079 -0.498 RESID 38 (N): 1.535 -0.387 ----- 0.238 0.714 0.633 RESID 39 (T): -3.082 -0.269 ----- -0.025 1.712 -0.081 RESID 40 (I): -5.745 0.542 ----- 0.204 -2.416 -0.406 RESID 41 (F): -1.042 0.435 ----- 0.779 0.003 -0.207 RESID 42 (H): 3.632 -0.025 ----- -0.408 1.194 0.018 RESID 43 (R): 6.052 -0.005 ----- 0.030 -1.268 -0.349 RESID 44 (V): 6.038 -0.768 ----- 2.462 -0.621 0.606 RESID 45 (I): -0.424 -0.165 ----- 0.837 -1.992 0.405 RESID 46 (N): 0.642 -0.397 ----- -0.681 -1.982 0.224 RESID 47 (G): 1.746 ----- ----- -0.080 ----- -1.340 RESID 48 (F): -1.219 0.310 ----- 1.371 -3.051 0.094 RESID 49 (M): -0.264 0.539 ----- 1.621 2.032 1.428 RESID 50 (I): -2.202 -0.051 ----- 0.391 -0.153 0.045 RESID 51 (Q): 2.764 0.194 ----- 0.339 -1.238 0.459 RESID 52 (G): 3.592 ----- ----- 1.053 ----- -0.391 RESID 53 (G): -0.230 ----- ----- -0.059 ----- 0.218 RESID 54 (G): 23.657 ----- ----- -0.111 ----- 1.207 RESID 55 (F): 4.687 -0.032 ----- 0.574 -0.530 1.966 RESID 56 (E): 0.169 -0.189 ----- 0.517 -0.461 0.377 RESID 57 (P): ----- -0.343 ----- 0.883 -0.841 ----- RESID 58 (G): 9.413 ----- ----- 0.162 ----- 1.511 RESID 59 (M): -2.478 0.330 ----- -1.378 -2.955 0.122 RESID 60 (K): 0.694 -0.001 ----- -0.795 -0.795 -0.561 RESID 61 (Q): 4.266 -0.886 ----- 0.623 -0.866 0.200 RESID 62 (K): -0.831 -0.227 ----- 1.252 0.136 -0.977 RESID 63 (A): 3.442 -0.179 ----- 1.020 0.869 -0.157 RESID 64 (T): -3.552 0.274 ----- -1.593 3.148 0.219 RESID 65 (K): -8.175 -0.079 ----- 0.268 -1.921 -0.048 RESID 66 (E): -0.031 0.030 ----- -0.383 0.291 -0.864 RESID 67 (P): ----- 0.317 ----- -1.022 0.518 ----- RESID 68 (I): -10.587 0.038 ----- -1.199 1.804 -0.382 RESID 69 (K): -1.855 -0.668 ----- -0.217 -1.119 -0.499 RESID 70 (N): 6.848 -0.469 ----- -0.427 -1.519 1.974 RESID 71 (E): 0.885 -0.126 ----- -0.854 0.276 -0.650 RESID 72 (A): -2.067 0.076 ----- 0.443 -0.566 1.001 RESID 73 (N): -0.353 0.946 ----- -1.696 -2.157 -0.569 RESID 74 (N): 2.147 -0.193 ----- -0.911 -0.378 1.090 RESID 75 (G): 0.992 ----- ----- 0.249 ----- 0.254 RESID 76 (L): 1.845 -0.065 ----- -0.127 -1.805 0.360 RESID 77 (K): 3.177 -0.306 ----- -0.055 -0.863 -0.111 RESID 78 (N): 2.240 -0.498 ----- 1.320 -1.860 0.211 RESID 79 (T): 3.673 -0.720 ----- 1.297 -0.915 0.685 RESID 80 (R): 1.911 -0.907 ----- 1.430 -0.594 0.372 RESID 81 (G): 2.110 ----- ----- -0.249 ----- -0.326 RESID 82 (T): -1.444 0.024 ----- 1.864 0.908 0.445 RESID 83 (L): -1.787 -0.077 ----- 0.465 -2.139 -0.287 RESID 84 (A): -2.184 0.287 ----- -0.557 1.458 -0.016 RESID 85 (M): -3.389 0.529 ----- -0.385 -2.460 -0.619 RESID 86 (A): -0.582 -0.243 ----- 0.272 -1.547 -0.505 RESID 87 (R): -4.700 0.142 ----- -0.279 -2.256 -0.606 RESID 88 (T): -4.105 0.282 ----- -3.771 -1.304 -0.397 RESID 89 (Q): -0.956 -0.597 ----- 2.788 -2.212 0.107 RESID 90 (A): -0.773 -0.443 ----- -0.749 -1.419 -0.018 RESID 91 (P): ----- -0.597 ----- 0.912 -1.647 ----- RESID 92 (H): 1.424 -0.055 ----- -1.583 -0.896 -0.283 RESID 93 (S): -6.624 -0.264 ----- -0.027 2.022 -1.498 RESID 94 (A): 3.765 -0.551 ----- 2.085 2.059 0.931 RESID 95 (T): -5.965 0.273 ----- -4.263 0.559 0.621 RESID 96 (A): 0.539 -0.490 ----- -0.329 2.963 -0.532 RESID 97 (Q): -4.624 -0.233 ----- 1.218 1.379 -0.150 RESID 98 (F): -2.755 0.243 ----- -0.936 -0.005 -0.724 RESID 99 (F): 1.640 0.445 ----- -0.536 1.776 0.650 RESID 100 (I): -2.615 -0.004 ----- -0.716 -0.274 0.105 RESID 101 (N): -2.055 -0.241 ----- 2.107 1.853 -0.311 RESID 102 (V): -2.388 0.415 ----- -1.289 -1.585 -0.045 RESID 103 (V): 5.046 -0.104 ----- 1.027 0.105 0.865 RESID 104 (D): -2.762 -0.238 ----- 0.223 -2.046 -0.396 RESID 105 (N): 2.662 -0.114 ----- -0.879 -0.086 -0.587 RESID 106 (D): -0.036 -0.277 ----- -0.240 -1.238 -0.315 RESID 107 (F): -1.268 -0.003 ----- -1.489 -1.738 -0.694 RESID 108 (L): 3.401 0.109 ----- -0.377 1.014 -0.342 RESID 109 (N): -2.212 0.273 ----- -0.516 -1.019 -0.354 RESID 110 (F): 4.481 -0.567 ----- 0.090 -0.850 0.854 RESID 111 (S): 0.525 -0.229 ----- -0.183 0.326 1.374 RESID 112 (G): 2.778 ----- ----- 0.690 ----- -1.573 RESID 113 (E): 2.209 -0.882 ----- -2.328 -2.563 -0.154 RESID 114 (S): 4.795 -0.158 ----- 0.232 ----- -0.398 RESID 115 (L): -6.388 0.032 ----- 1.909 -0.784 -0.322 RESID 116 (Q): -1.499 -0.060 ----- 0.678 -0.721 0.138 RESID 117 (G): 1.628 ----- ----- 0.415 ----- -0.452 RESID 118 (W): -0.142 -0.630 ----- 7.360 2.116 -0.012 RESID 119 (G): 13.821 ----- ----- 0.152 ----- -1.160 RESID 120 (Y): 2.109 0.188 ----- 0.274 -2.556 -0.136 RESID 121 (C): 3.554 -0.444 ----- 0.964 -0.277 0.566 RESID 122 (V): -24.297 0.353 ----- -0.317 0.902 0.401 RESID 123 (F): -6.722 0.194 ----- -2.672 2.054 -0.388 RESID 124 (A): 5.917 -0.016 ----- 0.139 1.901 0.357 RESID 125 (E): -2.013 0.142 ----- 0.286 -0.714 -0.009 RESID 126 (V): 2.279 -0.083 ----- -0.421 -0.788 0.481 RESID 127 (V): -3.695 0.095 ----- -2.083 -0.452 0.097 RESID 128 (D): 2.050 0.056 ----- 0.787 -0.976 0.001 RESID 129 (G): 2.792 ----- ----- 0.202 ----- -0.648 RESID 130 (M): 3.019 0.297 ----- -1.945 -2.739 0.491 RESID 131 (D): -1.326 -0.215 ----- -0.868 -1.645 0.211 RESID 132 (V): 4.153 -0.360 ----- 0.461 -1.046 -0.443 RESID 133 (V): 0.927 -0.412 ----- -0.103 -0.486 -0.816 RESID 134 (D): -0.774 -0.085 ----- -0.930 -1.168 0.194 RESID 135 (K): 2.680 -0.124 ----- 0.638 -0.006 0.115 RESID 136 (I): 4.192 -0.479 ----- 1.228 -0.501 -0.166 RESID 137 (K): -3.596 -0.474 ----- 0.042 -1.072 0.445 RESID 138 (G): -2.952 ----- ----- -1.586 ----- -0.594 RESID 139 (V): 0.048 0.246 ----- -1.052 1.542 -0.022 RESID 140 (A): 2.583 0.208 ----- 0.503 -0.513 0.558 RESID 141 (T): 0.135 -0.361 ----- -0.405 2.257 0.120 RESID 142 (G): -1.903 ----- ----- -0.208 ----- -0.095 RESID 143 (R): -2.306 0.467 ----- -1.904 0.268 -0.271 RESID 144 (S): -3.610 -0.265 ----- -0.927 -0.330 -0.410 RESID 145 (G): 3.399 ----- ----- -0.011 ----- 0.319 RESID 146 (M): 3.065 -0.026 ----- -0.729 ----- 0.521 RESID 147 (H): 2.705 -0.295 ----- 1.037 1.856 0.295 RESID 148 (Q): -4.268 -0.072 ----- -0.920 0.986 0.160 RESID 149 (D): -1.965 ----- ----- ----- -0.969 -0.027 RESID 150 (V): 8.359 -0.073 ----- -0.531 1.592 0.835 RESID 151 (P): ----- -0.198 ----- 1.023 0.214 ----- RESID 152 (K): 3.556 -0.325 ----- 1.269 -1.096 -0.230 RESID 153 (E): -1.471 0.017 ----- -2.399 0.185 -0.276 RESID 154 (D): 0.743 -0.407 ----- 2.110 -0.301 -0.433 RESID 155 (V): 4.129 -0.371 ----- 0.990 -0.513 1.406 RESID 156 (I): 1.551 -0.832 ----- 2.130 0.503 -1.240 RESID 157 (I): -0.025 -0.567 ----- 0.605 -0.227 0.054 RESID 158 (E): 1.545 -0.231 ----- 0.219 -0.715 0.070 RESID 159 (S): -3.405 -0.593 ----- 0.469 -0.918 -0.343 RESID 160 (V): -1.861 -0.207 ----- -0.484 -0.803 -0.974 RESID 161 (T): 0.511 -0.079 ----- 0.346 -0.817 -0.415 RESID 162 (V): 1.727 0.146 ----- -0.500 0.271 0.468 RESID 163 (S): 0.012 -0.119 ----- 0.624 -0.129 -0.030 DATA CS_STAT_INFO N RMS: 4.339 ppm Count: 157 Average Difference: -0.304 +/- 4.342 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 161 Average Difference: 0.098 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 161 Average Difference: -0.043 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 144 Average Difference: 0.380 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 157 Average Difference: -0.013 +/- 0.630 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.811 2.965 RESID 2 (V): HA 4.775 4.775 4.747 0.028 RESID 2 (V): CA 61.024 61.024 61.059 -0.035 RESID 2 (V): CB 35.131 35.131 33.944 1.188 RESID 2 (V): H 8.961 8.961 8.843 0.118 RESID 3 (T): N 121.749 121.749 124.355 -2.606 RESID 3 (T): HA 5.053 5.053 4.884 0.169 RESID 3 (T): CA 61.176 61.176 61.827 -0.651 RESID 3 (T): CB 70.356 70.356 69.648 0.708 RESID 3 (T): H 8.912 8.912 9.139 -0.227 RESID 4 (F): N 125.726 125.726 126.890 -1.164 RESID 4 (F): HA 4.795 4.795 5.038 -0.243 RESID 4 (F): CA 54.011 54.011 55.040 -1.029 RESID 4 (F): CB 38.721 38.721 39.584 -0.863 RESID 4 (F): H 9.442 9.442 9.079 0.363 RESID 5 (H): N 125.337 125.337 124.285 1.052 RESID 5 (H): HA 5.349 5.349 4.909 0.440 RESID 5 (H): CA 54.308 54.308 55.867 -1.558 RESID 5 (H): CB 26.517 26.517 30.426 -3.909 RESID 5 (H): H 8.897 8.897 9.262 -0.365 RESID 6 (T): N 115.752 115.752 115.515 0.237 RESID 6 (T): HA 6.126 6.126 4.893 1.233 RESID 6 (T): CA 60.220 60.220 59.047 1.173 RESID 6 (T): CB 72.515 72.515 71.374 1.141 RESID 6 (T): H 7.881 7.881 8.265 -0.384 RESID 7 (N): N 119.451 119.451 118.420 1.031 RESID 7 (N): HA 4.575 4.575 4.515 0.060 RESID 7 (N): CA 54.493 54.493 54.620 -0.127 RESID 7 (N): CB 35.334 35.334 38.467 -3.133 RESID 7 (N): H 9.334 9.334 8.739 0.595 RESID 8 (H): N 118.490 118.490 113.138 5.352 RESID 8 (H): HA 4.491 4.491 4.824 -0.333 RESID 8 (H): CA 56.790 56.790 55.649 1.141 RESID 8 (H): CB 32.634 32.634 31.942 0.692 RESID 8 (H): H 8.663 8.663 7.206 1.457 RESID 9 (G): N 108.550 108.550 107.942 0.608 RESID 9 (G): CA 43.600 43.600 44.969 -1.369 RESID 9 (G): H 7.320 7.320 7.758 -0.438 RESID 10 (D): N 123.900 123.900 122.534 1.366 RESID 10 (D): HA 5.620 5.620 4.817 0.803 RESID 10 (D): CA 54.310 54.310 55.135 -0.825 RESID 10 (D): CB 41.500 41.500 41.320 0.180 RESID 10 (D): H 8.857 8.857 8.407 0.450 RESID 11 (I): N 121.150 121.150 123.658 -2.508 RESID 11 (I): HA 4.336 4.336 4.653 -0.317 RESID 11 (I): CA 61.276 61.276 60.041 1.235 RESID 11 (I): CB 41.659 41.659 42.035 -0.376 RESID 11 (I): H 8.638 8.638 8.632 0.006 RESID 12 (V): N 129.487 129.487 124.850 4.637 RESID 12 (V): HA 4.531 4.531 4.757 -0.226 RESID 12 (V): CA 62.310 62.310 60.685 1.625 RESID 12 (V): CB 32.242 32.242 34.705 -2.463 RESID 12 (V): H 8.771 8.771 8.887 -0.116 RESID 13 (I): N 127.702 127.702 125.860 1.842 RESID 13 (I): HA 4.670 4.670 4.816 -0.146 RESID 13 (I): CA 59.738 59.738 59.483 0.255 RESID 13 (I): CB 41.559 41.559 41.842 -0.283 RESID 13 (I): H 9.527 9.527 9.004 0.523 RESID 14 (K): N 126.574 126.574 126.100 0.474 RESID 14 (K): HA 4.777 4.777 4.616 0.161 RESID 14 (K): CA 53.843 53.843 54.415 -0.572 RESID 14 (K): CB 35.500 35.500 35.216 0.284 RESID 14 (K): H 8.684 8.684 8.719 -0.035 RESID 15 (T): N 113.811 113.811 117.775 -3.964 RESID 15 (T): HA 4.130 4.130 4.151 -0.021 RESID 15 (T): CA 59.806 59.806 60.897 -1.091 RESID 15 (T): CB 69.319 69.319 69.538 -0.219 RESID 15 (T): H 8.343 8.343 8.381 -0.038 RESID 16 (F): N 122.611 122.611 124.142 -1.531 RESID 16 (F): HA 5.275 5.275 4.722 0.553 RESID 16 (F): CA 53.290 53.290 54.727 -1.438 RESID 16 (F): CB 36.370 36.370 36.974 -0.604 RESID 16 (F): H 8.315 8.315 8.822 -0.507 RESID 17 (D): N 120.182 120.182 122.483 -2.301 RESID 17 (D): HA 3.762 3.762 4.549 -0.787 RESID 17 (D): CA 57.958 57.958 57.577 0.381 RESID 17 (D): CB 38.949 38.949 40.832 -1.883 RESID 17 (D): H 9.106 9.106 8.169 0.937 RESID 18 (D): N 111.686 111.686 117.201 -5.515 RESID 18 (D): HA 4.375 4.375 4.574 -0.199 RESID 18 (D): CA 55.023 55.023 56.064 -1.041 RESID 18 (D): CB 39.763 39.763 40.882 -1.119 RESID 18 (D): H 8.584 8.584 8.726 -0.142 RESID 19 (K): N 118.003 118.003 116.516 1.487 RESID 19 (K): HA 4.436 4.436 4.445 -0.009 RESID 19 (K): CA 55.387 55.387 55.627 -0.240 RESID 19 (K): CB 33.867 33.867 33.687 0.180 RESID 19 (K): H 7.333 7.333 7.413 -0.080 RESID 20 (A): N 123.657 123.657 121.427 2.230 RESID 20 (A): HA 4.618 4.618 5.046 -0.428 RESID 20 (A): CA 50.117 50.117 50.935 -0.818 RESID 20 (A): CB 18.235 18.235 18.749 -0.514 RESID 20 (A): H 7.560 7.560 8.336 -0.776 RESID 21 (P): HA 4.424 4.424 4.321 0.103 RESID 21 (P): CA 66.277 66.277 65.661 0.616 RESID 21 (P): CB 31.508 31.508 31.921 -0.412 RESID 22 (E): N 122.557 122.557 118.629 3.928 RESID 22 (E): HA 4.012 4.012 4.178 -0.166 RESID 22 (E): CA 59.624 59.624 59.086 0.538 RESID 22 (E): CB 28.480 28.480 29.078 -0.599 RESID 22 (E): H 9.855 9.855 8.127 1.728 RESID 23 (T): N 122.201 122.201 118.436 3.765 RESID 23 (T): HA 3.584 3.584 4.028 -0.444 RESID 23 (T): CA 66.554 66.554 67.150 -0.596 RESID 23 (T): CB 67.614 67.614 68.939 -1.325 RESID 23 (T): H 9.390 9.390 8.690 0.700 RESID 24 (V): N 125.111 125.111 121.597 3.514 RESID 24 (V): HA 3.485 3.485 3.776 -0.291 RESID 24 (V): CA 68.307 68.307 66.853 1.454 RESID 24 (V): CB 30.889 30.889 31.251 -0.362 RESID 24 (V): H 9.359 9.359 8.564 0.795 RESID 25 (K): N 121.050 121.050 120.583 0.467 RESID 25 (K): HA 3.868 3.868 3.966 -0.098 RESID 25 (K): CA 60.239 60.239 59.675 0.564 RESID 25 (K): CB 31.697 31.697 32.016 -0.319 RESID 25 (K): H 7.686 7.686 8.524 -0.838 RESID 26 (N): N 116.337 116.337 117.839 -1.502 RESID 26 (N): HA 4.056 4.056 4.461 -0.405 RESID 26 (N): CA 56.559 56.559 55.893 0.666 RESID 26 (N): CB 40.692 40.692 38.391 2.301 RESID 26 (N): H 7.535 7.535 7.807 -0.272 RESID 27 (F): N 119.858 119.858 121.774 -1.916 RESID 27 (F): HA 4.539 4.539 4.427 0.112 RESID 27 (F): CA 60.933 60.933 61.965 -1.032 RESID 27 (F): CB 39.831 39.831 39.163 0.668 RESID 27 (F): H 7.867 7.867 8.550 -0.683 RESID 28 (L): N 120.761 120.761 119.610 1.151 RESID 28 (L): HA 3.743 3.743 3.879 -0.136 RESID 28 (L): CA 57.868 57.868 58.134 -0.266 RESID 28 (L): CB 41.254 41.254 41.430 -0.176 RESID 28 (L): H 9.377 9.377 8.728 0.649 RESID 29 (D): N 121.607 121.607 119.502 2.105 RESID 29 (D): HA 4.295 4.295 4.323 -0.028 RESID 29 (D): CA 57.829 57.829 57.657 0.172 RESID 29 (D): CB 39.026 39.026 40.473 -1.447 RESID 29 (D): H 8.374 8.374 8.502 -0.128 RESID 30 (Y): N 118.959 118.959 119.653 -0.694 RESID 30 (Y): HA 4.005 4.005 4.288 -0.283 RESID 30 (Y): CA 61.747 61.747 61.868 -0.121 RESID 30 (Y): CB 37.739 37.739 38.290 -0.551 RESID 30 (Y): H 7.287 7.287 7.761 -0.474 RESID 31 (C): N 116.202 116.202 118.116 -1.914 RESID 31 (C): HA 4.034 4.034 4.190 -0.156 RESID 31 (C): CA 64.403 64.403 63.633 0.770 RESID 31 (C): CB 27.221 27.221 27.413 -0.192 RESID 31 (C): H 8.336 8.336 8.194 0.142 RESID 32 (R): N 121.949 121.949 120.944 1.005 RESID 32 (R): HA 3.862 3.862 4.108 -0.246 RESID 32 (R): CA 59.719 59.719 58.940 0.779 RESID 32 (R): CB 30.374 30.374 30.087 0.287 RESID 32 (R): H 9.077 9.077 8.334 0.743 RESID 33 (E): N 116.667 116.667 116.478 0.189 RESID 33 (E): HA 4.187 4.187 4.333 -0.146 RESID 33 (E): CA 56.448 56.448 56.463 -0.015 RESID 33 (E): CB 29.258 29.258 29.551 -0.293 RESID 33 (E): H 7.920 7.920 7.845 0.075 RESID 34 (G): N 107.273 107.273 106.586 0.687 RESID 34 (G): CA 45.398 45.398 45.160 0.238 RESID 34 (G): H 7.533 7.533 7.611 -0.078 RESID 35 (F): N 122.134 122.134 121.425 0.709 RESID 35 (F): HA 3.665 3.665 4.271 -0.606 RESID 35 (F): CA 61.605 61.605 59.369 2.236 RESID 35 (F): CB 40.070 40.070 39.699 0.371 RESID 35 (F): H 8.129 8.129 8.617 -0.488 RESID 36 (Y): N 111.250 111.250 114.820 -3.570 RESID 36 (Y): HA 4.324 4.324 4.320 0.004 RESID 36 (Y): CA 57.678 57.678 57.824 -0.146 RESID 36 (Y): CB 37.460 37.460 38.703 -1.243 RESID 36 (Y): H 7.355 7.355 8.322 -0.967 RESID 37 (N): N 121.890 121.890 119.552 2.338 RESID 37 (N): HA 3.825 3.825 4.571 -0.746 RESID 37 (N): CA 54.179 54.179 54.055 0.124 RESID 37 (N): CB 35.855 35.855 38.703 -2.848 RESID 37 (N): H 7.106 7.106 7.456 -0.350 RESID 38 (N): N 121.572 121.572 121.610 -0.038 RESID 38 (N): HA 4.048 4.048 4.406 -0.358 RESID 38 (N): CA 54.720 54.720 54.495 0.225 RESID 38 (N): CB 38.538 38.538 38.109 0.429 RESID 38 (N): H 9.235 9.235 8.514 0.721 RESID 39 (T): N 104.540 104.540 107.336 -2.796 RESID 39 (T): HA 5.006 5.006 5.145 -0.139 RESID 39 (T): CA 59.979 59.979 59.792 0.187 RESID 39 (T): CB 72.789 72.789 71.448 1.341 RESID 39 (T): H 7.328 7.328 7.383 -0.055 RESID 40 (I): N 108.904 108.904 114.829 -5.925 RESID 40 (I): HA 5.669 5.669 5.086 0.583 RESID 40 (I): CA 58.800 58.800 58.452 0.348 RESID 40 (I): CB 39.724 39.724 41.907 -2.183 RESID 40 (I): H 7.943 7.943 8.316 -0.373 RESID 41 (F): N 122.068 122.068 122.524 -0.456 RESID 41 (F): HA 4.960 4.960 4.719 0.241 RESID 41 (F): CA 58.817 58.817 57.881 0.936 RESID 41 (F): CB 37.410 37.410 37.263 0.147 RESID 41 (F): H 8.289 8.289 8.794 -0.505 RESID 42 (H): N 121.477 121.477 122.259 -0.782 RESID 42 (H): HA 4.276 4.276 4.255 0.021 RESID 42 (H): CA 56.598 56.598 58.949 -2.351 RESID 42 (H): CB 31.663 31.663 30.570 1.093 RESID 42 (H): H 7.862 7.862 7.880 -0.018 RESID 43 (R): N 123.403 123.403 116.105 7.298 RESID 43 (R): HA 4.616 4.616 5.038 -0.422 RESID 43 (R): CA 55.318 55.318 54.005 1.313 RESID 43 (R): CB 32.275 32.275 33.076 -0.801 RESID 43 (R): H 6.933 6.933 7.630 -0.697 RESID 44 (V): N 129.359 129.359 123.021 6.338 RESID 44 (V): HA 4.140 4.140 4.468 -0.328 RESID 44 (V): CA 62.374 62.374 60.737 1.637 RESID 44 (V): CB 35.191 35.191 34.831 0.360 RESID 44 (V): H 9.023 9.023 8.899 0.124 RESID 45 (I): N 126.532 126.532 125.221 1.311 RESID 45 (I): HA 4.236 4.236 4.501 -0.265 RESID 45 (I): CA 60.464 60.464 59.876 0.588 RESID 45 (I): CB 39.950 39.950 41.916 -1.966 RESID 45 (I): H 8.243 8.243 8.058 0.185 RESID 46 (N): N 128.015 128.015 127.459 0.556 RESID 46 (N): HA 4.161 4.161 4.562 -0.401 RESID 46 (N): CA 54.341 54.341 54.105 0.236 RESID 46 (N): CB 36.674 36.674 38.645 -1.971 RESID 46 (N): H 9.127 9.127 8.723 0.404 RESID 47 (G): N 110.314 110.314 107.155 3.159 RESID 47 (G): CA 45.630 45.630 45.527 0.103 RESID 47 (G): H 7.542 7.542 8.856 -1.314 RESID 48 (F): N 116.701 116.701 118.082 -1.381 RESID 48 (F): HA 5.142 5.142 4.857 0.285 RESID 48 (F): CA 57.500 57.500 55.996 1.504 RESID 48 (F): CB 38.328 38.328 41.374 -3.046 RESID 48 (F): H 7.800 7.800 7.629 0.171 RESID 49 (M): N 117.710 117.710 117.644 0.066 RESID 49 (M): HA 5.027 5.027 4.563 0.464 RESID 49 (M): CA 55.009 55.009 53.477 1.532 RESID 49 (M): CB 35.120 35.120 33.343 1.777 RESID 49 (M): H 8.363 8.363 6.918 1.446 RESID 50 (I): N 110.774 110.774 113.022 -2.248 RESID 50 (I): HA 4.867 4.867 4.885 -0.018 RESID 50 (I): CA 59.735 59.735 59.246 0.489 RESID 50 (I): CB 40.261 40.261 41.270 -1.009 RESID 50 (I): H 7.749 7.749 7.692 0.057 RESID 51 (Q): N 127.997 127.997 125.375 2.622 RESID 51 (Q): HA 5.201 5.201 4.966 0.235 RESID 51 (Q): CA 54.052 54.052 54.222 -0.170 RESID 51 (Q): CB 31.684 31.684 32.373 -0.689 RESID 51 (Q): H 9.198 9.198 8.261 0.937 RESID 52 (G): N 111.413 111.413 109.443 1.970 RESID 52 (G): CA 45.293 45.293 43.753 1.540 RESID 52 (G): H 8.037 8.037 8.507 -0.470 RESID 53 (G): N 106.177 106.177 107.529 -1.352 RESID 53 (G): CA 46.077 46.077 46.300 -0.223 RESID 53 (G): H 8.334 8.334 8.386 -0.052 RESID 54 (G): N 129.939 129.939 107.221 22.718 RESID 54 (G): CA 44.412 44.412 44.986 -0.574 RESID 54 (G): H 9.068 9.068 7.795 1.273 RESID 55 (F): N 121.195 121.195 116.251 4.944 RESID 55 (F): HA 4.887 4.887 4.749 0.138 RESID 55 (F): CA 56.698 56.698 56.425 0.273 RESID 55 (F): CB 41.846 41.846 42.605 -0.759 RESID 55 (F): H 9.329 9.329 7.259 2.070 RESID 56 (E): N 120.126 120.126 119.559 0.567 RESID 56 (E): HA 4.848 4.848 4.898 -0.050 RESID 56 (E): CA 54.199 54.199 53.428 0.771 RESID 56 (E): CB 29.452 29.452 30.296 -0.844 RESID 56 (E): H 8.531 8.531 8.066 0.465 RESID 57 (P): HA 3.990 3.990 4.314 -0.324 RESID 57 (P): CA 64.863 64.863 64.498 0.366 RESID 57 (P): CB 30.868 30.868 31.603 -0.735 RESID 58 (G): N 113.477 113.477 104.701 8.776 RESID 58 (G): CA 44.366 44.366 44.140 0.226 RESID 58 (G): H 9.454 9.454 7.985 1.469 RESID 59 (M): N 114.007 114.007 116.130 -2.123 RESID 59 (M): HA 3.946 3.946 3.751 0.195 RESID 59 (M): CA 54.650 54.650 55.811 -1.161 RESID 59 (M): CB 25.875 25.875 29.075 -3.200 RESID 59 (M): H 8.027 8.027 7.734 0.292 RESID 60 (K): N 120.420 120.420 120.195 0.225 RESID 60 (K): HA 4.466 4.466 4.424 0.042 RESID 60 (K): CA 54.958 54.958 56.112 -1.154 RESID 60 (K): CB 32.310 32.310 32.700 -0.390 RESID 60 (K): H 6.996 6.996 7.619 -0.623 RESID 61 (Q): N 130.250 130.250 126.042 4.208 RESID 61 (Q): HA 3.386 3.386 4.201 -0.815 RESID 61 (Q): CA 56.779 56.779 55.958 0.821 RESID 61 (Q): CB 28.441 28.441 29.303 -0.862 RESID 61 (Q): H 8.965 8.965 8.743 0.222 RESID 62 (K): N 126.196 126.196 126.227 -0.031 RESID 62 (K): HA 4.130 4.130 4.254 -0.124 RESID 62 (K): CA 56.690 56.690 55.922 0.768 RESID 62 (K): CB 32.772 32.772 32.560 0.211 RESID 62 (K): H 7.323 7.323 8.206 -0.883 RESID 63 (A): N 127.588 127.588 125.864 1.724 RESID 63 (A): HA 4.284 4.284 4.533 -0.249 RESID 63 (A): CA 52.645 52.645 51.240 1.405 RESID 63 (A): CB 18.373 18.373 17.349 1.024 RESID 63 (A): H 8.458 8.458 8.769 -0.311 RESID 64 (T): N 111.370 111.370 114.307 -2.937 RESID 64 (T): HA 4.550 4.550 4.293 0.257 RESID 64 (T): CA 60.554 60.554 62.247 -1.693 RESID 64 (T): CB 71.700 71.700 69.238 2.462 RESID 64 (T): H 8.122 8.122 7.765 0.357 RESID 65 (K): N 118.451 118.451 125.816 -7.365 RESID 65 (K): HA 4.419 4.419 4.546 -0.127 RESID 65 (K): CA 55.346 55.346 55.026 0.320 RESID 65 (K): CB 32.482 32.482 35.449 -2.967 RESID 65 (K): H 7.879 7.879 8.176 -0.297 RESID 66 (E): N 118.805 118.805 119.412 -0.607 RESID 66 (E): HA 4.157 4.157 4.124 0.033 RESID 66 (E): CA 55.882 55.882 56.298 -0.416 RESID 66 (E): CB 28.350 28.350 28.161 0.189 RESID 66 (E): H 7.872 7.872 8.655 -0.783 RESID 67 (P): HA 4.854 4.854 4.521 0.333 RESID 67 (P): CA 62.155 62.155 63.336 -1.181 RESID 67 (P): CB 32.690 32.690 32.261 0.429 RESID 68 (I): N 112.686 112.686 124.273 -11.587 RESID 68 (I): HA 4.437 4.437 4.520 -0.083 RESID 68 (I): CA 58.971 58.971 59.845 -0.874 RESID 68 (I): CB 41.525 41.525 40.584 0.941 RESID 68 (I): H 8.235 8.235 8.411 -0.176 RESID 69 (K): N 121.199 121.199 121.681 -0.482 RESID 69 (K): HA 3.941 3.941 4.516 -0.575 RESID 69 (K): CA 55.060 55.060 56.013 -0.953 RESID 69 (K): CB 32.140 32.140 32.631 -0.491 RESID 69 (K): H 7.849 7.849 8.278 -0.429 RESID 70 (N): N 126.585 126.585 119.578 7.007 RESID 70 (N): HA 4.222 4.222 4.334 -0.112 RESID 70 (N): CA 53.328 53.328 55.937 -2.609 RESID 70 (N): CB 37.137 37.137 38.858 -1.721 RESID 70 (N): H 10.816 10.816 8.913 1.903 RESID 71 (E): N 126.223 126.223 112.240 13.983 RESID 71 (E): HA 4.653 4.653 4.259 0.394 RESID 71 (E): CA 55.597 55.597 58.322 -2.725 RESID 71 (E): CB 29.780 29.780 28.278 1.502 RESID 71 (E): H 8.202 8.202 8.923 -0.721 RESID 72 (A): N 120.736 120.736 121.184 -0.448 RESID 72 (A): HA 4.232 4.232 4.243 -0.011 RESID 72 (A): CA 55.120 55.120 54.495 0.625 RESID 72 (A): CB 18.506 18.506 19.040 -0.534 RESID 72 (A): H 9.149 9.149 8.207 0.942 RESID 73 (N): N 114.744 114.744 117.313 -2.569 RESID 73 (N): HA 3.181 3.181 2.779 0.402 RESID 73 (N): CA 52.331 52.331 53.548 -1.217 RESID 73 (N): CB 34.676 34.676 36.179 -1.503 RESID 73 (N): H 7.892 7.892 8.747 -0.855 RESID 74 (N): N 119.796 119.796 117.941 1.855 RESID 74 (N): HA 4.379 4.379 4.509 -0.130 RESID 74 (N): CA 52.767 52.767 52.916 -0.150 RESID 74 (N): CB 38.415 38.415 38.252 0.163 RESID 74 (N): H 8.408 8.408 7.350 1.058 RESID 75 (G): N 108.891 108.891 108.614 0.277 RESID 75 (G): CA 45.627 45.627 45.387 0.240 RESID 75 (G): H 7.971 7.971 7.550 0.421 RESID 76 (L): N 120.602 120.602 120.556 0.046 RESID 76 (L): HA 4.311 4.311 4.426 -0.115 RESID 76 (L): CA 54.599 54.599 54.956 -0.357 RESID 76 (L): CB 41.088 41.088 42.816 -1.728 RESID 76 (L): H 7.734 7.734 8.014 -0.280 RESID 77 (K): N 121.982 121.982 118.381 3.601 RESID 77 (K): HA 4.450 4.450 4.785 -0.335 RESID 77 (K): CA 55.001 55.001 55.041 -0.040 RESID 77 (K): CB 34.700 34.700 35.370 -0.670 RESID 77 (K): H 8.161 8.161 8.275 -0.114 RESID 78 (N): N 124.764 124.764 124.176 0.588 RESID 78 (N): HA 4.667 4.667 5.059 -0.392 RESID 78 (N): CA 54.314 54.314 53.186 1.128 RESID 78 (N): CB 37.130 37.130 38.158 -1.028 RESID 78 (N): H 9.564 9.564 9.438 0.126 RESID 79 (T): N 114.955 114.955 112.012 2.943 RESID 79 (T): HA 4.263 4.263 4.800 -0.537 RESID 79 (T): CA 60.774 60.774 60.160 0.614 RESID 79 (T): CB 70.347 70.347 71.032 -0.685 RESID 79 (T): H 8.190 8.190 8.041 0.149 RESID 80 (R): N 124.080 124.080 124.206 -0.126 RESID 80 (R): HA 3.203 3.203 3.921 -0.718 RESID 80 (R): CA 58.487 58.487 57.909 0.578 RESID 80 (R): CB 28.909 28.909 29.991 -1.082 RESID 80 (R): H 9.203 9.203 9.115 0.088 RESID 81 (G): N 115.741 115.741 115.042 0.699 RESID 81 (G): CA 45.071 45.071 45.190 -0.119 RESID 81 (G): H 8.976 8.976 9.247 -0.271 RESID 82 (T): N 110.362 110.362 112.103 -1.741 RESID 82 (T): HA 4.623 4.623 4.615 0.008 RESID 82 (T): CA 61.694 61.694 59.907 1.787 RESID 82 (T): CB 72.230 72.230 71.354 0.876 RESID 82 (T): H 8.070 8.070 7.687 0.383 RESID 83 (L): N 121.341 121.341 123.209 -1.868 RESID 83 (L): HA 5.219 5.219 5.323 -0.104 RESID 83 (L): CA 54.350 54.350 53.943 0.407 RESID 83 (L): CB 43.519 43.519 45.706 -2.187 RESID 83 (L): H 7.918 7.918 8.349 -0.431 RESID 84 (A): N 121.663 121.663 124.235 -2.572 RESID 84 (A): HA 5.517 5.517 5.378 0.139 RESID 84 (A): CA 49.069 49.069 49.532 -0.463 RESID 84 (A): CB 23.985 23.985 22.712 1.274 RESID 84 (A): H 8.053 8.053 8.034 0.019 RESID 85 (M): N 115.338 115.338 117.503 -2.165 RESID 85 (M): HA 5.241 5.241 4.939 0.302 RESID 85 (M): CA 52.707 52.707 55.272 -2.565 RESID 85 (M): CB 29.801 29.801 33.501 -3.700 RESID 85 (M): H 7.539 7.539 8.108 -0.569 RESID 86 (A): N 126.558 126.558 124.517 2.041 RESID 86 (A): HA 4.683 4.683 4.958 -0.275 RESID 86 (A): CA 51.207 51.207 50.991 0.216 RESID 86 (A): CB 19.416 19.416 20.879 -1.463 RESID 86 (A): H 8.287 8.287 8.576 -0.289 RESID 87 (R): N 113.623 113.623 117.737 -4.114 RESID 87 (R): HA 4.634 4.634 4.674 -0.040 RESID 87 (R): CA 55.768 55.768 55.090 0.678 RESID 87 (R): CB 29.722 29.722 32.576 -2.854 RESID 87 (R): H 8.031 8.031 8.371 -0.340 RESID 88 (T): N 111.627 111.627 115.468 -3.841 RESID 88 (T): HA 4.624 4.624 4.252 0.372 RESID 88 (T): CA 60.554 60.554 65.077 -4.523 RESID 88 (T): CB 68.430 68.430 69.600 -1.169 RESID 88 (T): H 7.892 7.892 8.494 -0.602 RESID 89 (Q): N 117.361 117.361 115.990 1.371 RESID 89 (Q): HA 3.851 3.851 4.497 -0.646 RESID 89 (Q): CA 58.911 58.911 56.473 2.438 RESID 89 (Q): CB 28.370 28.370 30.121 -1.751 RESID 89 (Q): H 8.188 8.188 8.290 -0.102 RESID 90 (A): N 122.998 122.998 125.017 -2.019 RESID 90 (A): HA 4.345 4.345 4.635 -0.289 RESID 90 (A): CA 49.726 49.726 50.073 -0.347 RESID 90 (A): CB 17.174 17.174 17.919 -0.745 RESID 90 (A): H 7.962 7.962 8.153 -0.191 RESID 91 (P): HA 3.468 3.468 3.912 -0.444 RESID 91 (P): CA 65.437 65.437 64.371 1.066 RESID 91 (P): CB 29.969 29.969 31.456 -1.488 RESID 92 (H): N 118.470 118.470 114.055 4.415 RESID 92 (H): HA 4.824 4.824 4.959 -0.135 RESID 92 (H): CA 54.201 54.201 55.238 -1.037 RESID 92 (H): CB 28.309 28.309 28.984 -0.675 RESID 92 (H): H 7.977 7.977 7.956 0.021 RESID 93 (S): N 108.425 108.425 114.894 -6.469 RESID 93 (S): HA 4.380 4.380 4.615 -0.235 RESID 93 (S): CA 57.696 57.696 57.911 -0.215 RESID 93 (S): CB 65.924 65.924 63.886 2.038 RESID 93 (S): H 6.374 6.374 7.703 -1.329 RESID 94 (A): N 130.109 130.109 125.531 4.578 RESID 94 (A): HA 4.276 4.276 4.948 -0.672 RESID 94 (A): CA 54.173 54.173 51.313 2.860 RESID 94 (A): CB 20.366 20.366 19.175 1.190 RESID 94 (A): H 8.543 8.543 7.378 1.165 RESID 95 (T): N 110.794 110.794 116.064 -5.270 RESID 95 (T): HA 4.722 4.722 4.454 0.268 RESID 95 (T): CA 59.725 59.725 63.477 -3.752 RESID 95 (T): CB 70.157 70.157 69.605 0.552 RESID 95 (T): H 8.925 8.925 8.123 0.802 RESID 96 (A): N 121.615 121.615 123.767 -2.152 RESID 96 (A): HA 4.427 4.427 4.850 -0.423 RESID 96 (A): CA 51.536 51.536 51.850 -0.314 RESID 96 (A): CB 23.216 23.216 18.893 4.323 RESID 96 (A): H 7.954 7.954 8.147 -0.193 RESID 97 (Q): N 115.548 115.548 117.971 -2.423 RESID 97 (Q): HA 4.629 4.629 5.099 -0.470 RESID 97 (Q): CA 57.388 57.388 55.013 2.375 RESID 97 (Q): CB 30.757 30.757 32.267 -1.510 RESID 97 (Q): H 7.866 7.866 8.099 -0.233 RESID 98 (F): N 117.593 117.593 118.754 -1.161 RESID 98 (F): HA 5.788 5.788 5.548 0.240 RESID 98 (F): CA 54.655 54.655 56.264 -1.609 RESID 98 (F): CB 43.225 43.225 43.263 -0.038 RESID 98 (F): H 7.623 7.623 8.519 -0.896 RESID 99 (F): N 116.226 116.226 114.862 1.364 RESID 99 (F): HA 5.732 5.732 5.283 0.449 RESID 99 (F): CA 55.049 55.049 55.637 -0.588 RESID 99 (F): CB 44.020 44.020 42.229 1.791 RESID 99 (F): H 9.518 9.518 8.749 0.769 RESID 100 (I): N 117.687 117.687 120.603 -2.916 RESID 100 (I): HA 4.827 4.827 4.809 0.018 RESID 100 (I): CA 59.349 59.349 60.236 -0.887 RESID 100 (I): CB 39.669 39.669 39.689 -0.020 RESID 100 (I): H 9.136 9.136 8.783 0.353 RESID 101 (N): N 126.524 126.524 127.741 -1.217 RESID 101 (N): HA 4.459 4.459 4.781 -0.322 RESID 101 (N): CA 55.733 55.733 52.973 2.760 RESID 101 (N): CB 39.926 39.926 37.920 2.006 RESID 101 (N): H 8.877 8.877 9.275 -0.398 RESID 102 (V): N 117.660 117.660 124.042 -6.382 RESID 102 (V): HA 4.411 4.411 3.919 0.492 RESID 102 (V): CA 61.907 61.907 63.922 -2.015 RESID 102 (V): CB 30.370 30.370 32.476 -2.106 RESID 102 (V): H 7.700 7.700 7.844 -0.144 RESID 103 (V): N 116.637 116.637 112.124 4.513 RESID 103 (V): HA 4.353 4.353 4.442 -0.089 RESID 103 (V): CA 59.659 59.659 58.608 1.050 RESID 103 (V): CB 35.510 35.510 34.706 0.804 RESID 103 (V): H 7.753 7.753 7.252 0.501 RESID 104 (D): N 118.510 118.510 121.029 -2.519 RESID 104 (D): HA 4.255 4.255 4.605 -0.350 RESID 104 (D): CA 55.500 55.500 55.045 0.455 RESID 104 (D): CB 39.088 39.088 40.799 -1.711 RESID 104 (D): H 8.171 8.171 8.454 -0.283 RESID 105 (N): N 128.132 128.132 124.203 3.929 RESID 105 (N): HA 5.079 5.079 5.216 -0.137 RESID 105 (N): CA 51.529 51.529 52.525 -0.996 RESID 105 (N): CB 39.135 39.135 39.172 -0.037 RESID 105 (N): H 8.352 8.352 8.913 -0.561 RESID 106 (D): N 121.636 121.636 120.399 1.237 RESID 106 (D): HA 4.271 4.271 4.672 -0.401 RESID 106 (D): CA 56.787 56.787 56.720 0.067 RESID 106 (D): CB 39.805 39.805 40.798 -0.993 RESID 106 (D): H 8.203 8.203 8.627 -0.424 RESID 107 (F): N 114.525 114.525 116.260 -1.735 RESID 107 (F): HA 4.498 4.498 4.582 -0.084 RESID 107 (F): CA 57.395 57.395 58.577 -1.182 RESID 107 (F): CB 36.780 36.780 38.374 -1.594 RESID 107 (F): H 7.388 7.388 7.995 -0.607 RESID 108 (L): N 121.576 121.576 118.413 3.163 RESID 108 (L): HA 4.466 4.466 4.352 0.114 RESID 108 (L): CA 54.478 54.478 55.002 -0.524 RESID 108 (L): CB 42.099 42.099 41.152 0.947 RESID 108 (L): H 7.163 7.163 7.429 -0.266 RESID 109 (N): N 116.121 116.121 117.963 -1.842 RESID 109 (N): HA 5.149 5.149 4.898 0.251 RESID 109 (N): CA 52.970 52.970 53.245 -0.275 RESID 109 (N): CB 38.119 38.119 39.142 -1.022 RESID 109 (N): H 7.312 7.312 7.489 -0.177 RESID 110 (F): N 124.182 124.182 119.415 4.767 RESID 110 (F): HA 4.252 4.252 4.690 -0.438 RESID 110 (F): CA 59.055 59.055 59.432 -0.377 RESID 110 (F): CB 39.793 39.793 40.416 -0.623 RESID 110 (F): H 8.825 8.825 8.876 -0.051 RESID 111 (S): N 122.136 122.136 119.828 2.308 RESID 111 (S): HA 4.179 4.179 4.346 -0.168 RESID 111 (S): CA 57.521 57.521 57.902 -0.381 RESID 111 (S): CB 64.617 64.617 64.345 0.272 RESID 111 (S): H 9.456 9.456 7.889 1.567 RESID 112 (G): N 110.435 110.435 107.487 2.948 RESID 112 (G): CA 45.378 45.378 44.422 0.956 RESID 112 (G): H 5.514 5.514 7.012 -1.498 RESID 113 (E): N 118.926 118.926 116.417 2.509 RESID 113 (E): HA 2.647 2.647 3.656 -1.009 RESID 113 (E): CA 54.970 54.970 57.255 -2.284 RESID 113 (E): CB 26.663 26.663 28.908 -2.245 RESID 113 (E): H 7.862 7.862 8.055 -0.193 RESID 114 (S): N 119.323 119.323 112.543 6.780 RESID 114 (S): HA 4.625 4.625 4.872 -0.247 RESID 114 (S): CA 56.279 56.279 56.529 -0.250 RESID 114 (S): H 7.621 7.621 7.550 0.071 RESID 115 (L): N 122.373 122.373 127.459 -5.086 RESID 115 (L): HA 4.117 4.117 3.800 0.317 RESID 115 (L): CA 58.960 58.960 57.544 1.416 RESID 115 (L): CB 41.125 41.125 41.716 -0.591 RESID 115 (L): H 8.745 8.745 9.100 -0.355 RESID 116 (Q): N 114.490 114.490 115.673 -1.183 RESID 116 (Q): HA 4.262 4.262 4.200 0.062 RESID 116 (Q): CA 57.127 57.127 56.945 0.182 RESID 116 (Q): CB 28.197 28.197 28.350 -0.153 RESID 116 (Q): H 8.292 8.292 8.275 0.017 RESID 117 (G): N 109.729 109.729 109.084 0.645 RESID 117 (G): CA 45.541 45.541 44.858 0.683 RESID 117 (G): H 7.832 7.832 8.246 -0.414 RESID 118 (W): N 123.807 123.807 123.592 0.215 RESID 118 (W): HA 4.314 4.314 4.794 -0.480 RESID 118 (W): CA 62.294 62.294 54.101 8.193 RESID 118 (W): CB 30.167 30.167 27.607 2.560 RESID 118 (W): H 7.801 7.801 7.966 -0.165 RESID 119 (G): N 124.815 124.815 112.284 12.531 RESID 119 (G): CA 45.319 45.319 45.292 0.027 RESID 119 (G): H 7.438 7.438 8.689 -1.251 RESID 120 (Y): N 119.720 119.720 118.546 1.174 RESID 120 (Y): HA 5.202 5.202 5.040 0.162 RESID 120 (Y): CA 57.319 57.319 56.974 0.345 RESID 120 (Y): CB 39.739 39.739 42.109 -2.370 RESID 120 (Y): H 8.281 8.281 8.606 -0.325 RESID 121 (C): N 126.117 126.117 122.469 3.648 RESID 121 (C): HA 4.239 4.239 4.751 -0.512 RESID 121 (C): CA 59.697 59.697 58.038 1.659 RESID 121 (C): CB 28.010 28.010 29.539 -1.529 RESID 121 (C): H 9.818 9.818 9.154 0.664 RESID 122 (V): N 106.168 106.168 129.411 -23.243 RESID 122 (V): HA 4.563 4.563 4.192 0.371 RESID 122 (V): CA 62.650 62.650 63.138 -0.488 RESID 122 (V): CB 31.479 31.479 31.058 0.421 RESID 122 (V): H 9.382 9.382 8.983 0.399 RESID 123 (F): N 118.398 118.398 125.152 -6.754 RESID 123 (F): HA 4.861 4.861 4.648 0.213 RESID 123 (F): CA 54.939 54.939 57.592 -2.653 RESID 123 (F): CB 41.640 41.640 39.561 2.079 RESID 123 (F): H 7.842 7.842 8.285 -0.443 RESID 124 (A): N 124.412 124.412 118.565 5.847 RESID 124 (A): HA 3.650 3.650 3.668 -0.018 RESID 124 (A): CA 50.759 50.759 50.470 0.289 RESID 124 (A): CB 22.635 22.635 20.705 1.930 RESID 124 (A): H 7.327 7.327 7.082 0.245 RESID 125 (E): N 115.272 115.272 117.981 -2.709 RESID 125 (E): HA 4.771 4.771 4.685 0.086 RESID 125 (E): CA 54.651 54.651 54.062 0.589 RESID 125 (E): CB 32.770 32.770 33.512 -0.742 RESID 125 (E): H 8.223 8.223 8.094 0.129 RESID 126 (V): N 123.948 123.948 121.378 2.570 RESID 126 (V): HA 3.909 3.909 3.902 0.007 RESID 126 (V): CA 63.265 63.265 63.861 -0.596 RESID 126 (V): CB 31.810 31.810 32.470 -0.660 RESID 126 (V): H 8.786 8.786 8.227 0.559 RESID 127 (V): N 123.644 123.644 127.347 -3.703 RESID 127 (V): HA 4.350 4.350 4.184 0.166 RESID 127 (V): CA 61.494 61.494 63.953 -2.459 RESID 127 (V): CB 32.482 32.482 33.210 -0.728 RESID 127 (V): H 9.096 9.096 8.900 0.196 RESID 128 (D): N 121.165 121.165 118.942 2.223 RESID 128 (D): HA 4.922 4.922 4.815 0.107 RESID 128 (D): CA 54.401 54.401 53.748 0.653 RESID 128 (D): CB 43.049 43.049 44.294 -1.245 RESID 128 (D): H 7.719 7.719 7.724 -0.005 RESID 129 (G): N 110.821 110.821 108.795 2.026 RESID 129 (G): CA 45.761 45.761 45.638 0.123 RESID 129 (G): H 8.276 8.276 8.924 -0.648 RESID 130 (M): N 122.991 122.991 120.867 2.124 RESID 130 (M): HA 4.468 4.468 4.253 0.215 RESID 130 (M): CA 55.953 55.953 56.856 -0.903 RESID 130 (M): CB 28.771 28.771 31.167 -2.396 RESID 130 (M): H 8.945 8.945 8.452 0.493 RESID 131 (D): N 117.183 117.183 118.533 -1.350 RESID 131 (D): HA 4.245 4.245 4.433 -0.188 RESID 131 (D): CA 56.639 56.639 57.174 -0.535 RESID 131 (D): CB 38.678 38.678 40.345 -1.667 RESID 131 (D): H 8.924 8.924 8.737 0.187 RESID 132 (V): N 124.340 124.340 119.049 5.291 RESID 132 (V): HA 3.439 3.439 3.868 -0.429 RESID 132 (V): CA 66.015 66.015 64.978 1.036 RESID 132 (V): CB 30.781 30.781 31.707 -0.926 RESID 132 (V): H 7.222 7.222 7.656 -0.434 RESID 133 (V): N 121.730 121.730 121.118 0.612 RESID 133 (V): HA 3.018 3.018 3.516 -0.498 RESID 133 (V): CA 67.076 67.076 66.746 0.330 RESID 133 (V): CB 30.820 30.820 30.823 -0.003 RESID 133 (V): H 7.367 7.367 8.213 -0.846 RESID 134 (D): N 117.555 117.555 117.508 0.047 RESID 134 (D): HA 4.250 4.250 4.342 -0.092 RESID 134 (D): CA 56.263 56.263 56.812 -0.549 RESID 134 (D): CB 39.812 39.812 40.997 -1.185 RESID 134 (D): H 8.411 8.411 8.459 -0.048 RESID 135 (K): N 122.646 122.646 119.128 3.518 RESID 135 (K): HA 4.001 4.001 4.119 -0.118 RESID 135 (K): CA 58.908 58.908 58.773 0.135 RESID 135 (K): CB 32.010 32.010 32.581 -0.571 RESID 135 (K): H 7.418 7.418 7.308 0.110 RESID 136 (I): N 121.613 121.613 118.185 3.428 RESID 136 (I): HA 3.062 3.062 3.527 -0.465 RESID 136 (I): CA 65.307 65.307 65.192 0.115 RESID 136 (I): CB 37.299 37.299 37.753 -0.454 RESID 136 (I): H 8.075 8.075 8.194 -0.119 RESID 137 (K): N 113.499 113.499 116.075 -2.576 RESID 137 (K): HA 3.744 3.744 4.180 -0.436 RESID 137 (K): CA 57.888 57.888 57.863 0.025 RESID 137 (K): CB 31.355 31.355 32.144 -0.789 RESID 137 (K): H 7.976 7.976 7.498 0.478 RESID 138 (G): N 104.829 104.829 106.828 -1.999 RESID 138 (G): CA 44.181 44.181 45.367 -1.186 RESID 138 (G): H 6.858 6.858 7.612 -0.754 RESID 139 (V): N 116.189 116.189 117.817 -1.628 RESID 139 (V): HA 4.083 4.083 3.987 0.096 RESID 139 (V): CA 61.744 61.744 64.054 -2.310 RESID 139 (V): CB 32.850 32.850 32.165 0.685 RESID 139 (V): H 7.220 7.220 7.806 -0.586 RESID 140 (A): N 123.097 123.097 119.933 3.164 RESID 140 (A): HA 4.282 4.282 4.520 -0.238 RESID 140 (A): CA 52.850 52.850 51.979 0.871 RESID 140 (A): CB 18.372 18.372 20.032 -1.660 RESID 140 (A): H 8.262 8.262 7.824 0.438 RESID 141 (T): N 113.326 113.326 112.064 1.262 RESID 141 (T): HA 4.925 4.925 4.457 0.468 RESID 141 (T): CA 59.382 59.382 61.263 -1.881 RESID 141 (T): CB 73.286 73.286 71.128 2.158 RESID 141 (T): H 8.278 8.278 8.200 0.078 RESID 142 (G): N 107.299 107.299 110.498 -3.199 RESID 142 (G): CA 45.172 45.172 45.765 -0.593 RESID 142 (G): H 8.484 8.484 7.954 0.530 RESID 143 (R): N 120.230 120.230 121.942 -1.712 RESID 143 (R): HA 4.797 4.797 4.239 0.558 RESID 143 (R): CA 55.200 55.200 56.407 -1.207 RESID 143 (R): CB 31.351 31.351 31.003 0.348 RESID 143 (R): H 8.185 8.185 8.040 0.145 RESID 144 (S): N 119.429 119.429 117.483 1.946 RESID 144 (S): HA 4.466 4.466 4.642 -0.176 RESID 144 (S): CA 56.856 56.856 57.177 -0.321 RESID 144 (S): CB 63.174 63.174 65.613 -2.439 RESID 144 (S): H 8.427 8.427 8.431 -0.004 RESID 145 (G): N 117.736 117.736 107.939 9.797 RESID 145 (G): CA 46.686 46.686 46.517 0.169 RESID 145 (G): H 8.902 8.902 8.840 0.062 RESID 146 (M): N 125.723 125.723 117.811 7.912 RESID 146 (M): HA 4.315 4.315 4.491 -0.176 RESID 146 (M): CA 55.431 55.431 55.623 -0.192 RESID 146 (M): H 8.827 8.827 7.510 1.317 RESID 147 (H): N 121.581 121.581 116.615 4.966 RESID 147 (H): HA 4.424 4.424 4.826 -0.402 RESID 147 (H): CA 56.075 56.075 55.492 0.583 RESID 147 (H): CB 31.593 31.593 32.469 -0.876 RESID 147 (H): H 8.010 8.010 8.133 -0.123 RESID 148 (Q): N 121.305 121.305 123.896 -2.591 RESID 148 (Q): HA 4.470 4.470 4.445 0.025 RESID 148 (Q): CA 54.464 54.464 55.455 -0.990 RESID 148 (Q): CB 31.691 31.691 30.630 1.061 RESID 148 (Q): H 8.681 8.681 8.678 0.003 RESID 149 (D): N 117.085 117.085 115.942 1.143 RESID 149 (D): CB 39.479 39.479 39.040 0.439 RESID 149 (D): H 8.635 8.635 8.800 -0.165 RESID 150 (V): N 120.313 120.313 114.053 6.260 RESID 150 (V): HA 4.379 4.379 4.626 -0.247 RESID 150 (V): CA 59.168 59.168 60.171 -1.003 RESID 150 (V): CB 33.080 33.080 31.363 1.717 RESID 150 (V): H 8.470 8.470 7.518 0.952 RESID 151 (P): HA 4.414 4.414 4.498 -0.084 RESID 151 (P): CA 63.936 63.936 62.510 1.426 RESID 151 (P): CB 32.176 32.176 32.348 -0.172 RESID 152 (K): N 125.675 125.675 119.720 5.955 RESID 152 (K): HA 3.871 3.871 4.216 -0.345 RESID 152 (K): CA 58.601 58.601 57.422 1.179 RESID 152 (K): CB 31.785 31.785 32.754 -0.969 RESID 152 (K): H 8.169 8.169 8.538 -0.369 RESID 153 (E): N 119.081 119.081 120.842 -1.761 RESID 153 (E): HA 4.395 4.395 4.374 0.021 RESID 153 (E): CA 54.216 54.216 54.961 -0.745 RESID 153 (E): CB 30.738 30.738 30.811 -0.073 RESID 153 (E): H 7.960 7.960 8.077 -0.117 RESID 154 (D): N 121.884 121.884 121.299 0.585 RESID 154 (D): HA 4.232 4.232 4.570 -0.338 RESID 154 (D): CA 56.100 56.100 53.745 2.355 RESID 154 (D): CB 40.540 40.540 40.682 -0.142 RESID 154 (D): H 8.149 8.149 8.594 -0.445 RESID 155 (V): N 129.777 129.777 125.180 4.597 RESID 155 (V): HA 4.439 4.439 4.586 -0.147 RESID 155 (V): CA 62.311 62.311 61.218 1.093 RESID 155 (V): CB 31.469 31.469 30.913 0.555 RESID 155 (V): H 10.043 10.043 8.627 1.416 RESID 156 (I): N 125.807 125.807 123.546 2.261 RESID 156 (I): HA 4.412 4.412 5.227 -0.815 RESID 156 (I): CA 60.685 60.685 58.719 1.966 RESID 156 (I): CB 42.914 42.914 42.824 0.090 RESID 156 (I): H 8.252 8.252 9.327 -1.075 RESID 157 (I): N 126.581 126.581 125.980 0.601 RESID 157 (I): HA 3.679 3.679 4.227 -0.548 RESID 157 (I): CA 62.505 62.505 61.944 0.561 RESID 157 (I): CB 36.372 36.372 36.844 -0.472 RESID 157 (I): H 9.168 9.168 9.160 0.008 RESID 158 (E): N 130.185 130.185 128.289 1.896 RESID 158 (E): HA 4.040 4.040 4.314 -0.274 RESID 158 (E): CA 58.906 58.906 58.185 0.721 RESID 158 (E): CB 29.998 29.998 30.852 -0.854 RESID 158 (E): H 8.910 8.910 8.582 0.328 RESID 159 (S): N 108.037 108.037 112.135 -4.098 RESID 159 (S): HA 4.399 4.399 4.900 -0.501 RESID 159 (S): CA 57.505 57.505 57.358 0.146 RESID 159 (S): CB 64.403 64.403 64.829 -0.426 RESID 159 (S): H 7.772 7.772 8.486 -0.714 RESID 160 (V): N 119.790 119.790 122.265 -2.475 RESID 160 (V): HA 5.175 5.175 5.345 -0.170 RESID 160 (V): CA 60.565 60.565 60.822 -0.257 RESID 160 (V): CB 35.015 35.015 35.200 -0.185 RESID 160 (V): H 7.681 7.681 8.576 -0.895 RESID 161 (T): N 122.628 122.628 121.956 0.672 RESID 161 (T): HA 4.662 4.662 4.746 -0.084 RESID 161 (T): CA 61.452 61.452 60.997 0.455 RESID 161 (T): CB 70.781 70.781 71.808 -1.026 RESID 161 (T): H 8.817 8.817 9.204 -0.387 RESID 162 (V): N 129.304 129.304 127.598 1.706 RESID 162 (V): HA 4.487 4.487 4.435 0.052 RESID 162 (V): CA 61.757 61.757 62.378 -0.621 RESID 162 (V): CB 32.482 32.482 32.246 0.236 RESID 162 (V): H 9.075 9.075 8.583 0.492 RESID 163 (S): N 123.979 123.979 123.856 0.123 RESID 163 (S): HA 4.601 4.601 4.710 -0.109 RESID 163 (S): CA 57.521 57.521 56.844 0.677 RESID 163 (S): CB 64.409 64.409 65.411 -1.002 RESID 163 (S): H 8.727 8.727 8.691 0.036 N HA C CA CB H RESID 3 (T): -2.606 0.169 ----- -0.651 0.708 -0.227 RESID 4 (F): -1.164 -0.243 ----- -1.029 -0.863 0.363 RESID 5 (H): 1.052 0.440 ----- -1.558 -3.909 -0.365 RESID 6 (T): 0.237 1.233 ----- 1.173 1.141 -0.384 RESID 7 (N): 1.031 0.060 ----- -0.127 -3.133 0.595 RESID 8 (H): 5.352 -0.333 ----- 1.141 0.692 1.457 RESID 9 (G): 0.608 ----- ----- -1.369 ----- -0.438 RESID 10 (D): 1.366 0.803 ----- -0.825 0.180 0.450 RESID 11 (I): -2.508 -0.317 ----- 1.235 -0.376 0.006 RESID 12 (V): 4.637 -0.226 ----- 1.625 -2.463 -0.116 RESID 13 (I): 1.842 -0.146 ----- 0.255 -0.283 0.523 RESID 14 (K): 0.474 0.161 ----- -0.572 0.284 -0.035 RESID 15 (T): -3.964 -0.021 ----- -1.091 -0.219 -0.038 RESID 16 (F): -1.531 0.553 ----- -1.438 -0.604 -0.507 RESID 17 (D): -2.301 -0.787 ----- 0.381 -1.883 0.937 RESID 18 (D): -5.515 -0.199 ----- -1.041 -1.119 -0.142 RESID 19 (K): 1.487 -0.009 ----- -0.240 0.180 -0.080 RESID 20 (A): 2.230 -0.428 ----- -0.818 -0.514 -0.776 RESID 21 (P): ----- 0.103 ----- 0.616 -0.412 ----- RESID 22 (E): 3.928 -0.166 ----- 0.538 -0.599 1.728 RESID 23 (T): 3.765 -0.444 ----- -0.596 -1.325 0.700 RESID 24 (V): 3.514 -0.291 ----- 1.454 -0.362 0.795 RESID 25 (K): 0.467 -0.098 ----- 0.564 -0.319 -0.838 RESID 26 (N): -1.502 -0.405 ----- 0.666 2.301 -0.272 RESID 27 (F): -1.916 0.112 ----- -1.032 0.668 -0.683 RESID 28 (L): 1.151 -0.136 ----- -0.266 -0.176 0.649 RESID 29 (D): 2.105 -0.028 ----- 0.172 -1.447 -0.128 RESID 30 (Y): -0.694 -0.283 ----- -0.121 -0.551 -0.474 RESID 31 (C): -1.914 -0.156 ----- 0.770 -0.192 0.142 RESID 32 (R): 1.005 -0.246 ----- 0.779 0.287 0.743 RESID 33 (E): 0.189 -0.146 ----- -0.015 -0.293 0.075 RESID 34 (G): 0.687 ----- ----- 0.238 ----- -0.078 RESID 35 (F): 0.709 -0.606 ----- 2.236 0.371 -0.488 RESID 36 (Y): -3.570 0.004 ----- -0.146 -1.243 -0.967 RESID 37 (N): 2.338 -0.746 ----- 0.124 -2.848 -0.350 RESID 38 (N): -0.038 -0.358 ----- 0.225 0.429 0.721 RESID 39 (T): -2.796 -0.139 ----- 0.187 1.341 -0.055 RESID 40 (I): -5.925 0.583 ----- 0.348 -2.183 -0.373 RESID 41 (F): -0.456 0.241 ----- 0.936 0.147 -0.505 RESID 42 (H): -0.782 0.021 ----- -2.351 1.093 -0.018 RESID 43 (R): 7.298 -0.422 ----- 1.313 -0.801 -0.697 RESID 44 (V): 6.338 -0.328 ----- 1.637 0.360 0.124 RESID 45 (I): 1.311 -0.265 ----- 0.588 -1.966 0.185 RESID 46 (N): 0.556 -0.401 ----- 0.236 -1.971 0.404 RESID 47 (G): 3.159 ----- ----- 0.103 ----- -1.314 RESID 48 (F): -1.381 0.285 ----- 1.504 -3.046 0.171 RESID 49 (M): 0.066 0.464 ----- 1.532 1.777 1.446 RESID 50 (I): -2.248 -0.018 ----- 0.489 -1.009 0.057 RESID 51 (Q): 2.622 0.235 ----- -0.170 -0.689 0.937 RESID 52 (G): 1.970 ----- ----- 1.540 ----- -0.470 RESID 53 (G): -1.352 ----- ----- -0.223 ----- -0.052 RESID 54 (G): 22.718 ----- ----- -0.574 ----- 1.273 RESID 55 (F): 4.944 0.138 ----- 0.273 -0.759 2.070 RESID 56 (E): 0.567 -0.050 ----- 0.771 -0.844 0.465 RESID 57 (P): ----- -0.324 ----- 0.366 -0.735 ----- RESID 58 (G): 8.776 ----- ----- 0.226 ----- 1.469 RESID 59 (M): -2.123 0.195 ----- -1.161 -3.200 0.292 RESID 60 (K): 0.225 0.042 ----- -1.154 -0.390 -0.623 RESID 61 (Q): 4.208 -0.815 ----- 0.821 -0.862 0.222 RESID 62 (K): -0.031 -0.124 ----- 0.768 0.211 -0.883 RESID 63 (A): 1.724 -0.249 ----- 1.405 1.024 -0.311 RESID 64 (T): -2.937 0.257 ----- -1.693 2.462 0.357 RESID 65 (K): -7.365 -0.127 ----- 0.320 -2.967 -0.297 RESID 66 (E): -0.607 0.033 ----- -0.416 0.189 -0.783 RESID 67 (P): ----- 0.333 ----- -1.181 0.429 ----- RESID 68 (I): -11.587 -0.083 ----- -0.874 0.941 -0.176 RESID 69 (K): -0.482 -0.575 ----- -0.953 -0.491 -0.429 RESID 70 (N): 7.007 -0.112 ----- -2.609 -1.721 1.903 RESID 71 (E): 13.983 0.394 ----- -2.725 1.502 -0.721 RESID 72 (A): -0.448 -0.011 ----- 0.625 -0.534 0.942 RESID 73 (N): -2.569 0.402 ----- -1.217 -1.503 -0.855 RESID 74 (N): 1.855 -0.130 ----- -0.150 0.163 1.058 RESID 75 (G): 0.277 ----- ----- 0.240 ----- 0.421 RESID 76 (L): 0.046 -0.115 ----- -0.357 -1.728 -0.280 RESID 77 (K): 3.601 -0.335 ----- -0.040 -0.670 -0.114 RESID 78 (N): 0.588 -0.392 ----- 1.128 -1.028 0.126 RESID 79 (T): 2.943 -0.537 ----- 0.614 -0.685 0.149 RESID 80 (R): -0.126 -0.718 ----- 0.578 -1.082 0.088 RESID 81 (G): 0.699 ----- ----- -0.119 ----- -0.271 RESID 82 (T): -1.741 0.008 ----- 1.787 0.876 0.383 RESID 83 (L): -1.868 -0.104 ----- 0.407 -2.187 -0.431 RESID 84 (A): -2.572 0.139 ----- -0.463 1.274 0.019 RESID 85 (M): -2.165 0.302 ----- -2.565 -3.700 -0.569 RESID 86 (A): 2.041 -0.275 ----- 0.216 -1.463 -0.289 RESID 87 (R): -4.114 -0.040 ----- 0.678 -2.854 -0.340 RESID 88 (T): -3.841 0.372 ----- -4.523 -1.169 -0.602 RESID 89 (Q): 1.371 -0.646 ----- 2.438 -1.751 -0.102 RESID 90 (A): -2.019 -0.289 ----- -0.347 -0.745 -0.191 RESID 91 (P): ----- -0.444 ----- 1.066 -1.488 ----- RESID 92 (H): 4.415 -0.135 ----- -1.037 -0.675 0.021 RESID 93 (S): -6.469 -0.235 ----- -0.215 2.038 -1.329 RESID 94 (A): 4.578 -0.672 ----- 2.860 1.190 1.165 RESID 95 (T): -5.270 0.268 ----- -3.752 0.552 0.802 RESID 96 (A): -2.152 -0.423 ----- -0.314 4.323 -0.193 RESID 97 (Q): -2.423 -0.470 ----- 2.375 -1.510 -0.233 RESID 98 (F): -1.161 0.240 ----- -1.609 -0.038 -0.896 RESID 99 (F): 1.364 0.449 ----- -0.588 1.791 0.769 RESID 100 (I): -2.916 0.018 ----- -0.887 -0.020 0.353 RESID 101 (N): -1.217 -0.322 ----- 2.760 2.006 -0.398 RESID 102 (V): -6.382 0.492 ----- -2.015 -2.106 -0.144 RESID 103 (V): 4.513 -0.089 ----- 1.050 0.804 0.501 RESID 104 (D): -2.519 -0.350 ----- 0.455 -1.711 -0.283 RESID 105 (N): 3.929 -0.137 ----- -0.996 -0.037 -0.561 RESID 106 (D): 1.237 -0.401 ----- 0.067 -0.993 -0.424 RESID 107 (F): -1.735 -0.084 ----- -1.182 -1.594 -0.607 RESID 108 (L): 3.163 0.114 ----- -0.524 0.947 -0.266 RESID 109 (N): -1.842 0.251 ----- -0.275 -1.022 -0.177 RESID 110 (F): 4.767 -0.438 ----- -0.377 -0.623 -0.051 RESID 111 (S): 2.308 -0.168 ----- -0.381 0.272 1.567 RESID 112 (G): 2.948 ----- ----- 0.956 ----- -1.498 RESID 113 (E): 2.509 -1.009 ----- -2.284 -2.245 -0.193 RESID 114 (S): 6.780 -0.247 ----- -0.250 ----- 0.071 RESID 115 (L): -5.086 0.317 ----- 1.416 -0.591 -0.355 RESID 116 (Q): -1.183 0.062 ----- 0.182 -0.153 0.017 RESID 117 (G): 0.645 ----- ----- 0.683 ----- -0.414 RESID 118 (W): 0.215 -0.480 ----- 8.193 2.560 -0.165 RESID 119 (G): 12.531 ----- ----- 0.027 ----- -1.251 RESID 120 (Y): 1.174 0.162 ----- 0.345 -2.370 -0.325 RESID 121 (C): 3.648 -0.512 ----- 1.659 -1.529 0.664 RESID 122 (V): -23.243 0.371 ----- -0.488 0.421 0.399 RESID 123 (F): -6.754 0.213 ----- -2.653 2.079 -0.443 RESID 124 (A): 5.847 -0.018 ----- 0.289 1.930 0.245 RESID 125 (E): -2.709 0.086 ----- 0.589 -0.742 0.129 RESID 126 (V): 2.570 0.007 ----- -0.596 -0.660 0.559 RESID 127 (V): -3.703 0.166 ----- -2.459 -0.728 0.196 RESID 128 (D): 2.223 0.107 ----- 0.653 -1.245 -0.005 RESID 129 (G): 2.026 ----- ----- 0.123 ----- -0.648 RESID 130 (M): 2.124 0.215 ----- -0.903 -2.396 0.493 RESID 131 (D): -1.350 -0.188 ----- -0.535 -1.667 0.187 RESID 132 (V): 5.291 -0.429 ----- 1.036 -0.926 -0.434 RESID 133 (V): 0.612 -0.498 ----- 0.330 -0.003 -0.846 RESID 134 (D): 0.047 -0.092 ----- -0.549 -1.185 -0.048 RESID 135 (K): 3.518 -0.118 ----- 0.135 -0.571 0.110 RESID 136 (I): 3.428 -0.465 ----- 0.115 -0.454 -0.119 RESID 137 (K): -2.576 -0.436 ----- 0.025 -0.789 0.478 RESID 138 (G): -1.999 ----- ----- -1.186 ----- -0.754 RESID 139 (V): -1.628 0.096 ----- -2.310 0.685 -0.586 RESID 140 (A): 3.164 -0.238 ----- 0.871 -1.660 0.438 RESID 141 (T): 1.262 0.468 ----- -1.881 2.158 0.078 RESID 142 (G): -3.199 ----- ----- -0.593 ----- 0.530 RESID 143 (R): -1.712 0.558 ----- -1.207 0.348 0.145 RESID 144 (S): 1.946 -0.176 ----- -0.321 -2.439 -0.004 RESID 145 (G): 9.797 ----- ----- 0.169 ----- 0.062 RESID 146 (M): 7.912 -0.176 ----- -0.192 ----- 1.317 RESID 147 (H): 4.966 -0.402 ----- 0.583 -0.876 -0.123 RESID 148 (Q): -2.591 0.025 ----- -0.990 1.061 0.003 RESID 149 (D): 1.143 ----- ----- ----- 0.439 -0.165 RESID 150 (V): 6.260 -0.247 ----- -1.003 1.717 0.952 RESID 151 (P): ----- -0.084 ----- 1.426 -0.172 ----- RESID 152 (K): 5.955 -0.345 ----- 1.179 -0.969 -0.369 RESID 153 (E): -1.761 0.021 ----- -0.745 -0.073 -0.117 RESID 154 (D): 0.585 -0.338 ----- 2.355 -0.142 -0.445 RESID 155 (V): 4.597 -0.147 ----- 1.093 0.555 1.416 RESID 156 (I): 2.261 -0.815 ----- 1.966 0.090 -1.075 RESID 157 (I): 0.601 -0.548 ----- 0.561 -0.472 0.008 RESID 158 (E): 1.896 -0.274 ----- 0.721 -0.854 0.328 RESID 159 (S): -4.098 -0.501 ----- 0.146 -0.426 -0.714 RESID 160 (V): -2.475 -0.170 ----- -0.257 -0.185 -0.895 RESID 161 (T): 0.672 -0.084 ----- 0.455 -1.026 -0.387 RESID 162 (V): 1.706 0.052 ----- -0.621 0.236 0.492 RESID 163 (S): 0.123 -0.109 ----- 0.677 -1.002 0.036 DATA CS_STAT_INFO N RMS: 4.496 ppm Count: 157 Average Difference: -0.614 +/- 4.468 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 161 Average Difference: 0.088 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 161 Average Difference: -0.018 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 144 Average Difference: 0.415 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 157 Average Difference: -0.013 +/- 0.646 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 124.322 -0.546 RESID 2 (V): HA 4.775 4.775 4.814 -0.039 RESID 2 (V): CA 61.024 61.024 60.813 0.211 RESID 2 (V): CB 35.131 35.131 34.686 0.445 RESID 2 (V): H 8.961 8.961 9.009 -0.048 RESID 3 (T): N 121.749 121.749 123.906 -2.157 RESID 3 (T): HA 5.053 5.053 4.871 0.182 RESID 3 (T): CA 61.176 61.176 61.757 -0.581 RESID 3 (T): CB 70.356 70.356 69.464 0.892 RESID 3 (T): H 8.912 8.912 9.054 -0.142 RESID 4 (F): N 125.726 125.726 126.452 -0.726 RESID 4 (F): HA 4.795 4.795 4.947 -0.152 RESID 4 (F): CA 54.011 54.011 55.272 -1.261 RESID 4 (F): CB 38.721 38.721 40.157 -1.436 RESID 4 (F): H 9.442 9.442 9.192 0.250 RESID 5 (H): N 125.337 125.337 124.137 1.200 RESID 5 (H): HA 5.349 5.349 5.059 0.290 RESID 5 (H): CA 54.308 54.308 55.003 -0.695 RESID 5 (H): CB 26.517 26.517 29.839 -3.322 RESID 5 (H): H 8.897 8.897 9.525 -0.628 RESID 6 (T): N 115.752 115.752 116.944 -1.192 RESID 6 (T): HA 6.126 6.126 5.058 1.068 RESID 6 (T): CA 60.220 60.220 59.281 0.939 RESID 6 (T): CB 72.515 72.515 71.328 1.187 RESID 6 (T): H 7.881 7.881 8.153 -0.272 RESID 7 (N): N 119.451 119.451 124.156 -4.705 RESID 7 (N): HA 4.575 4.575 4.546 0.029 RESID 7 (N): CA 54.493 54.493 55.015 -0.522 RESID 7 (N): CB 35.334 35.334 38.043 -2.709 RESID 7 (N): H 9.334 9.334 8.994 0.340 RESID 8 (H): N 118.490 118.490 116.825 1.665 RESID 8 (H): HA 4.491 4.491 4.776 -0.285 RESID 8 (H): CA 56.790 56.790 56.872 -0.082 RESID 8 (H): CB 32.634 32.634 31.346 1.288 RESID 8 (H): H 8.663 8.663 7.602 1.061 RESID 9 (G): N 108.550 108.550 106.635 1.915 RESID 9 (G): CA 43.600 43.600 44.520 -0.920 RESID 9 (G): H 7.320 7.320 7.585 -0.265 RESID 10 (D): N 123.900 123.900 121.621 2.279 RESID 10 (D): HA 5.620 5.620 5.241 0.379 RESID 10 (D): CA 54.310 54.310 54.694 -0.384 RESID 10 (D): CB 41.500 41.500 41.842 -0.342 RESID 10 (D): H 8.857 8.857 8.491 0.366 RESID 11 (I): N 121.150 121.150 123.345 -2.195 RESID 11 (I): HA 4.336 4.336 4.582 -0.246 RESID 11 (I): CA 61.276 61.276 60.107 1.169 RESID 11 (I): CB 41.659 41.659 42.161 -0.502 RESID 11 (I): H 8.638 8.638 8.834 -0.196 RESID 12 (V): N 129.487 129.487 124.802 4.685 RESID 12 (V): HA 4.531 4.531 4.819 -0.288 RESID 12 (V): CA 62.310 62.310 60.416 1.894 RESID 12 (V): CB 32.242 32.242 34.526 -2.284 RESID 12 (V): H 8.771 8.771 8.923 -0.152 RESID 13 (I): N 127.702 127.702 126.833 0.869 RESID 13 (I): HA 4.670 4.670 4.721 -0.051 RESID 13 (I): CA 59.738 59.738 59.675 0.062 RESID 13 (I): CB 41.559 41.559 41.552 0.007 RESID 13 (I): H 9.527 9.527 9.108 0.419 RESID 14 (K): N 126.574 126.574 126.662 -0.088 RESID 14 (K): HA 4.777 4.777 4.599 0.178 RESID 14 (K): CA 53.843 53.843 54.469 -0.626 RESID 14 (K): CB 35.500 35.500 34.940 0.560 RESID 14 (K): H 8.684 8.684 8.692 -0.008 RESID 15 (T): N 113.811 113.811 116.861 -3.050 RESID 15 (T): HA 4.130 4.130 4.317 -0.187 RESID 15 (T): CA 59.806 59.806 60.496 -0.690 RESID 15 (T): CB 69.319 69.319 69.802 -0.482 RESID 15 (T): H 8.343 8.343 8.332 0.011 RESID 16 (F): N 122.611 122.611 123.618 -1.007 RESID 16 (F): HA 5.275 5.275 4.802 0.473 RESID 16 (F): CA 53.290 53.290 54.757 -1.467 RESID 16 (F): CB 36.370 36.370 36.859 -0.489 RESID 16 (F): H 8.315 8.315 8.899 -0.584 RESID 17 (D): N 120.182 120.182 122.960 -2.778 RESID 17 (D): HA 3.762 3.762 4.557 -0.795 RESID 17 (D): CA 57.958 57.958 57.535 0.423 RESID 17 (D): CB 38.949 38.949 40.952 -2.003 RESID 17 (D): H 9.106 9.106 8.200 0.906 RESID 18 (D): N 111.686 111.686 117.729 -6.043 RESID 18 (D): HA 4.375 4.375 4.574 -0.199 RESID 18 (D): CA 55.023 55.023 56.077 -1.054 RESID 18 (D): CB 39.763 39.763 40.848 -1.085 RESID 18 (D): H 8.584 8.584 8.771 -0.187 RESID 19 (K): N 118.003 118.003 116.493 1.510 RESID 19 (K): HA 4.436 4.436 4.452 -0.016 RESID 19 (K): CA 55.387 55.387 55.620 -0.233 RESID 19 (K): CB 33.867 33.867 33.786 0.081 RESID 19 (K): H 7.333 7.333 7.334 -0.001 RESID 20 (A): N 123.657 123.657 121.310 2.347 RESID 20 (A): HA 4.618 4.618 5.224 -0.606 RESID 20 (A): CA 50.117 50.117 50.743 -0.626 RESID 20 (A): CB 18.235 18.235 19.072 -0.837 RESID 20 (A): H 7.560 7.560 8.177 -0.617 RESID 21 (P): HA 4.424 4.424 4.284 0.140 RESID 21 (P): CA 66.277 66.277 65.629 0.648 RESID 21 (P): CB 31.508 31.508 31.771 -0.263 RESID 22 (E): N 122.557 122.557 118.561 3.996 RESID 22 (E): HA 4.012 4.012 4.160 -0.148 RESID 22 (E): CA 59.624 59.624 59.056 0.568 RESID 22 (E): CB 28.480 28.480 29.023 -0.542 RESID 22 (E): H 9.855 9.855 8.268 1.587 RESID 23 (T): N 122.201 122.201 118.130 4.071 RESID 23 (T): HA 3.584 3.584 4.037 -0.453 RESID 23 (T): CA 66.554 66.554 67.075 -0.521 RESID 23 (T): CB 67.614 67.614 68.947 -1.333 RESID 23 (T): H 9.390 9.390 8.557 0.833 RESID 24 (V): N 125.111 125.111 121.529 3.582 RESID 24 (V): HA 3.485 3.485 3.749 -0.264 RESID 24 (V): CA 68.307 68.307 66.907 1.400 RESID 24 (V): CB 30.889 30.889 31.345 -0.456 RESID 24 (V): H 9.359 9.359 8.551 0.808 RESID 25 (K): N 121.050 121.050 120.269 0.781 RESID 25 (K): HA 3.868 3.868 3.956 -0.088 RESID 25 (K): CA 60.239 60.239 59.543 0.696 RESID 25 (K): CB 31.697 31.697 31.890 -0.193 RESID 25 (K): H 7.686 7.686 8.428 -0.742 RESID 26 (N): N 116.337 116.337 117.183 -0.846 RESID 26 (N): HA 4.056 4.056 4.450 -0.394 RESID 26 (N): CA 56.559 56.559 56.148 0.411 RESID 26 (N): CB 40.692 40.692 38.482 2.210 RESID 26 (N): H 7.535 7.535 7.580 -0.045 RESID 27 (F): N 119.858 119.858 122.006 -2.148 RESID 27 (F): HA 4.539 4.539 4.448 0.091 RESID 27 (F): CA 60.933 60.933 61.501 -0.568 RESID 27 (F): CB 39.831 39.831 39.117 0.714 RESID 27 (F): H 7.867 7.867 8.027 -0.160 RESID 28 (L): N 120.761 120.761 119.727 1.034 RESID 28 (L): HA 3.743 3.743 3.829 -0.086 RESID 28 (L): CA 57.868 57.868 58.002 -0.134 RESID 28 (L): CB 41.254 41.254 41.348 -0.094 RESID 28 (L): H 9.377 9.377 8.752 0.625 RESID 29 (D): N 121.607 121.607 120.326 1.281 RESID 29 (D): HA 4.295 4.295 4.311 -0.016 RESID 29 (D): CA 57.829 57.829 57.624 0.205 RESID 29 (D): CB 39.026 39.026 40.214 -1.188 RESID 29 (D): H 8.374 8.374 8.564 -0.190 RESID 30 (Y): N 118.959 118.959 119.584 -0.625 RESID 30 (Y): HA 4.005 4.005 4.235 -0.230 RESID 30 (Y): CA 61.747 61.747 61.688 0.059 RESID 30 (Y): CB 37.739 37.739 37.993 -0.254 RESID 30 (Y): H 7.287 7.287 7.474 -0.187 RESID 31 (C): N 116.202 116.202 118.810 -2.608 RESID 31 (C): HA 4.034 4.034 4.225 -0.191 RESID 31 (C): CA 64.403 64.403 64.288 0.115 RESID 31 (C): CB 27.221 27.221 27.350 -0.129 RESID 31 (C): H 8.336 8.336 8.251 0.085 RESID 32 (R): N 121.949 121.949 120.330 1.619 RESID 32 (R): HA 3.862 3.862 4.056 -0.194 RESID 32 (R): CA 59.719 59.719 58.892 0.827 RESID 32 (R): CB 30.374 30.374 30.253 0.121 RESID 32 (R): H 9.077 9.077 8.422 0.655 RESID 33 (E): N 116.667 116.667 116.557 0.110 RESID 33 (E): HA 4.187 4.187 4.304 -0.117 RESID 33 (E): CA 56.448 56.448 56.504 -0.056 RESID 33 (E): CB 29.258 29.258 30.020 -0.762 RESID 33 (E): H 7.920 7.920 7.650 0.270 RESID 34 (G): N 107.273 107.273 106.964 0.309 RESID 34 (G): CA 45.398 45.398 45.265 0.133 RESID 34 (G): H 7.533 7.533 7.952 -0.419 RESID 35 (F): N 122.134 122.134 122.036 0.098 RESID 35 (F): HA 3.665 3.665 4.073 -0.408 RESID 35 (F): CA 61.605 61.605 61.632 -0.027 RESID 35 (F): CB 40.070 40.070 39.477 0.593 RESID 35 (F): H 8.129 8.129 8.386 -0.257 RESID 36 (Y): N 111.250 111.250 114.276 -3.026 RESID 36 (Y): HA 4.324 4.324 4.202 0.122 RESID 36 (Y): CA 57.678 57.678 58.769 -1.091 RESID 36 (Y): CB 37.460 37.460 37.909 -0.449 RESID 36 (Y): H 7.355 7.355 8.398 -1.043 RESID 37 (N): N 121.890 121.890 119.752 2.138 RESID 37 (N): HA 3.825 3.825 4.575 -0.750 RESID 37 (N): CA 54.179 54.179 54.114 0.065 RESID 37 (N): CB 35.855 35.855 38.105 -2.249 RESID 37 (N): H 7.106 7.106 7.600 -0.494 RESID 38 (N): N 121.572 121.572 118.592 2.980 RESID 38 (N): HA 4.048 4.048 4.401 -0.353 RESID 38 (N): CA 54.720 54.720 54.549 0.171 RESID 38 (N): CB 38.538 38.538 37.757 0.781 RESID 38 (N): H 9.235 9.235 8.926 0.309 RESID 39 (T): N 104.540 104.540 107.971 -3.431 RESID 39 (T): HA 5.006 5.006 5.198 -0.192 RESID 39 (T): CA 59.979 59.979 61.000 -1.021 RESID 39 (T): CB 72.789 72.789 70.400 2.389 RESID 39 (T): H 7.328 7.328 7.539 -0.211 RESID 40 (I): N 108.904 108.904 114.096 -5.192 RESID 40 (I): HA 5.669 5.669 5.084 0.585 RESID 40 (I): CA 58.800 58.800 58.548 0.252 RESID 40 (I): CB 39.724 39.724 41.999 -2.275 RESID 40 (I): H 7.943 7.943 8.266 -0.323 RESID 41 (F): N 122.068 122.068 122.462 -0.394 RESID 41 (F): HA 4.960 4.960 4.664 0.296 RESID 41 (F): CA 58.817 58.817 57.404 1.413 RESID 41 (F): CB 37.410 37.410 37.570 -0.160 RESID 41 (F): H 8.289 8.289 8.479 -0.190 RESID 42 (H): N 121.477 121.477 118.979 2.498 RESID 42 (H): HA 4.276 4.276 4.378 -0.102 RESID 42 (H): CA 56.598 56.598 56.893 -0.295 RESID 42 (H): CB 31.663 31.663 30.522 1.141 RESID 42 (H): H 7.862 7.862 7.765 0.097 RESID 43 (R): N 123.403 123.403 117.932 5.471 RESID 43 (R): HA 4.616 4.616 4.609 0.007 RESID 43 (R): CA 55.318 55.318 55.017 0.301 RESID 43 (R): CB 32.275 32.275 33.406 -1.131 RESID 43 (R): H 6.933 6.933 7.117 -0.184 RESID 44 (V): N 129.359 129.359 124.864 4.495 RESID 44 (V): HA 4.140 4.140 4.906 -0.766 RESID 44 (V): CA 62.374 62.374 59.465 2.909 RESID 44 (V): CB 35.191 35.191 35.748 -0.557 RESID 44 (V): H 9.023 9.023 8.268 0.755 RESID 45 (I): N 126.532 126.532 124.246 2.286 RESID 45 (I): HA 4.236 4.236 4.466 -0.230 RESID 45 (I): CA 60.464 60.464 59.549 0.915 RESID 45 (I): CB 39.950 39.950 42.186 -2.236 RESID 45 (I): H 8.243 8.243 7.867 0.376 RESID 46 (N): N 128.015 128.015 127.337 0.678 RESID 46 (N): HA 4.161 4.161 4.555 -0.394 RESID 46 (N): CA 54.341 54.341 54.179 0.162 RESID 46 (N): CB 36.674 36.674 38.581 -1.907 RESID 46 (N): H 9.127 9.127 8.747 0.380 RESID 47 (G): N 110.314 110.314 107.390 2.924 RESID 47 (G): CA 45.630 45.630 45.520 0.110 RESID 47 (G): H 7.542 7.542 8.859 -1.317 RESID 48 (F): N 116.701 116.701 118.008 -1.307 RESID 48 (F): HA 5.142 5.142 4.863 0.279 RESID 48 (F): CA 57.500 57.500 56.054 1.446 RESID 48 (F): CB 38.328 38.328 41.470 -3.142 RESID 48 (F): H 7.800 7.800 7.742 0.058 RESID 49 (M): N 117.710 117.710 117.971 -0.261 RESID 49 (M): HA 5.027 5.027 4.512 0.515 RESID 49 (M): CA 55.009 55.009 53.413 1.596 RESID 49 (M): CB 35.120 35.120 33.115 2.005 RESID 49 (M): H 8.363 8.363 6.922 1.441 RESID 50 (I): N 110.774 110.774 113.292 -2.518 RESID 50 (I): HA 4.867 4.867 4.988 -0.121 RESID 50 (I): CA 59.735 59.735 59.301 0.434 RESID 50 (I): CB 40.261 40.261 40.516 -0.255 RESID 50 (I): H 7.749 7.749 7.705 0.044 RESID 51 (Q): N 127.997 127.997 125.183 2.814 RESID 51 (Q): HA 5.201 5.201 4.968 0.233 RESID 51 (Q): CA 54.052 54.052 53.732 0.320 RESID 51 (Q): CB 31.684 31.684 33.031 -1.347 RESID 51 (Q): H 9.198 9.198 8.700 0.498 RESID 52 (G): N 111.413 111.413 107.860 3.553 RESID 52 (G): CA 45.293 45.293 44.041 1.252 RESID 52 (G): H 8.037 8.037 8.367 -0.330 RESID 53 (G): N 106.177 106.177 107.527 -1.350 RESID 53 (G): CA 46.077 46.077 45.827 0.250 RESID 53 (G): H 8.334 8.334 8.159 0.175 RESID 54 (G): N 129.939 129.939 106.659 23.280 RESID 54 (G): CA 44.412 44.412 44.679 -0.267 RESID 54 (G): H 9.068 9.068 7.840 1.228 RESID 55 (F): N 121.195 121.195 116.641 4.554 RESID 55 (F): HA 4.887 4.887 5.216 -0.329 RESID 55 (F): CA 56.698 56.698 56.032 0.666 RESID 55 (F): CB 41.846 41.846 42.714 -0.868 RESID 55 (F): H 9.329 9.329 7.394 1.935 RESID 56 (E): N 120.126 120.126 119.690 0.436 RESID 56 (E): HA 4.848 4.848 5.179 -0.331 RESID 56 (E): CA 54.199 54.199 53.199 1.000 RESID 56 (E): CB 29.452 29.452 30.474 -1.022 RESID 56 (E): H 8.531 8.531 8.386 0.145 RESID 57 (P): HA 3.990 3.990 4.353 -0.363 RESID 57 (P): CA 64.863 64.863 64.494 0.369 RESID 57 (P): CB 30.868 30.868 31.630 -0.762 RESID 58 (G): N 113.477 113.477 105.718 7.759 RESID 58 (G): CA 44.366 44.366 44.168 0.198 RESID 58 (G): H 9.454 9.454 8.067 1.387 RESID 59 (M): N 114.007 114.007 116.492 -2.485 RESID 59 (M): HA 3.946 3.946 3.975 -0.029 RESID 59 (M): CA 54.650 54.650 55.761 -1.111 RESID 59 (M): CB 25.875 25.875 29.142 -3.267 RESID 59 (M): H 8.027 8.027 7.836 0.191 RESID 60 (K): N 120.420 120.420 120.773 -0.353 RESID 60 (K): HA 4.466 4.466 4.525 -0.059 RESID 60 (K): CA 54.958 54.958 55.723 -0.765 RESID 60 (K): CB 32.310 32.310 33.007 -0.697 RESID 60 (K): H 6.996 6.996 7.654 -0.658 RESID 61 (Q): N 130.250 130.250 125.946 4.304 RESID 61 (Q): HA 3.386 3.386 4.091 -0.705 RESID 61 (Q): CA 56.779 56.779 56.533 0.246 RESID 61 (Q): CB 28.441 28.441 29.422 -0.980 RESID 61 (Q): H 8.965 8.965 8.791 0.174 RESID 62 (K): N 126.196 126.196 126.555 -0.359 RESID 62 (K): HA 4.130 4.130 4.213 -0.083 RESID 62 (K): CA 56.690 56.690 56.315 0.375 RESID 62 (K): CB 32.772 32.772 33.121 -0.349 RESID 62 (K): H 7.323 7.323 7.461 -0.138 RESID 63 (A): N 127.588 127.588 124.150 3.438 RESID 63 (A): HA 4.284 4.284 4.518 -0.234 RESID 63 (A): CA 52.645 52.645 51.627 1.018 RESID 63 (A): CB 18.373 18.373 17.533 0.840 RESID 63 (A): H 8.458 8.458 8.704 -0.246 RESID 64 (T): N 111.370 111.370 113.914 -2.544 RESID 64 (T): HA 4.550 4.550 3.955 0.595 RESID 64 (T): CA 60.554 60.554 62.538 -1.984 RESID 64 (T): CB 71.700 71.700 68.924 2.776 RESID 64 (T): H 8.122 8.122 7.648 0.474 RESID 65 (K): N 118.451 118.451 126.615 -8.164 RESID 65 (K): HA 4.419 4.419 4.550 -0.131 RESID 65 (K): CA 55.346 55.346 54.955 0.391 RESID 65 (K): CB 32.482 32.482 35.428 -2.946 RESID 65 (K): H 7.879 7.879 8.461 -0.582 RESID 66 (E): N 118.805 118.805 119.306 -0.501 RESID 66 (E): HA 4.157 4.157 4.091 0.066 RESID 66 (E): CA 55.882 55.882 56.127 -0.245 RESID 66 (E): CB 28.350 28.350 28.142 0.208 RESID 66 (E): H 7.872 7.872 8.629 -0.757 RESID 67 (P): HA 4.854 4.854 4.360 0.494 RESID 67 (P): CA 62.155 62.155 63.455 -1.300 RESID 67 (P): CB 32.690 32.690 32.203 0.487 RESID 68 (I): N 112.686 112.686 122.182 -9.496 RESID 68 (I): HA 4.437 4.437 4.463 -0.026 RESID 68 (I): CA 58.971 58.971 59.831 -0.860 RESID 68 (I): CB 41.525 41.525 40.530 0.995 RESID 68 (I): H 8.235 8.235 8.370 -0.135 RESID 69 (K): N 121.199 121.199 121.919 -0.720 RESID 69 (K): HA 3.941 3.941 4.652 -0.711 RESID 69 (K): CA 55.060 55.060 55.074 -0.014 RESID 69 (K): CB 32.140 32.140 32.915 -0.775 RESID 69 (K): H 7.849 7.849 8.280 -0.431 RESID 70 (N): N 126.585 126.585 121.513 5.072 RESID 70 (N): HA 4.222 4.222 4.744 -0.522 RESID 70 (N): CA 53.328 53.328 53.447 -0.119 RESID 70 (N): CB 37.137 37.137 38.727 -1.590 RESID 70 (N): H 10.816 10.816 8.992 1.824 RESID 71 (E): N 126.223 126.223 127.119 -0.896 RESID 71 (E): HA 4.653 4.653 4.360 0.293 RESID 71 (E): CA 55.597 55.597 58.201 -2.604 RESID 71 (E): CB 29.780 29.780 30.034 -0.254 RESID 71 (E): H 8.202 8.202 8.996 -0.794 RESID 72 (A): N 120.736 120.736 119.139 1.597 RESID 72 (A): HA 4.232 4.232 4.050 0.182 RESID 72 (A): CA 55.120 55.120 54.164 0.956 RESID 72 (A): CB 18.506 18.506 17.671 0.835 RESID 72 (A): H 9.149 9.149 8.224 0.925 RESID 73 (N): N 114.744 114.744 120.222 -5.478 RESID 73 (N): HA 3.181 3.181 2.943 0.238 RESID 73 (N): CA 52.331 52.331 52.389 -0.058 RESID 73 (N): CB 34.676 34.676 36.304 -1.628 RESID 73 (N): H 7.892 7.892 8.228 -0.336 RESID 74 (N): N 119.796 119.796 117.420 2.376 RESID 74 (N): HA 4.379 4.379 4.680 -0.301 RESID 74 (N): CA 52.767 52.767 52.209 0.558 RESID 74 (N): CB 38.415 38.415 39.085 -0.670 RESID 74 (N): H 8.408 8.408 7.574 0.834 RESID 75 (G): N 108.891 108.891 108.464 0.427 RESID 75 (G): CA 45.627 45.627 45.415 0.212 RESID 75 (G): H 7.971 7.971 7.558 0.413 RESID 76 (L): N 120.602 120.602 120.950 -0.348 RESID 76 (L): HA 4.311 4.311 4.278 0.033 RESID 76 (L): CA 54.599 54.599 55.074 -0.475 RESID 76 (L): CB 41.088 41.088 42.417 -1.329 RESID 76 (L): H 7.734 7.734 7.970 -0.236 RESID 77 (K): N 121.982 121.982 118.401 3.581 RESID 77 (K): HA 4.450 4.450 4.772 -0.322 RESID 77 (K): CA 55.001 55.001 55.067 -0.066 RESID 77 (K): CB 34.700 34.700 35.700 -1.000 RESID 77 (K): H 8.161 8.161 8.235 -0.074 RESID 78 (N): N 124.764 124.764 123.682 1.082 RESID 78 (N): HA 4.667 4.667 5.107 -0.440 RESID 78 (N): CA 54.314 54.314 52.802 1.512 RESID 78 (N): CB 37.130 37.130 38.282 -1.153 RESID 78 (N): H 9.564 9.564 9.402 0.162 RESID 79 (T): N 114.955 114.955 112.723 2.232 RESID 79 (T): HA 4.263 4.263 4.721 -0.458 RESID 79 (T): CA 60.774 60.774 60.237 0.536 RESID 79 (T): CB 70.347 70.347 70.738 -0.391 RESID 79 (T): H 8.190 8.190 7.892 0.298 RESID 80 (R): N 124.080 124.080 122.043 2.037 RESID 80 (R): HA 3.203 3.203 4.032 -0.829 RESID 80 (R): CA 58.487 58.487 56.891 1.596 RESID 80 (R): CB 28.909 28.909 29.441 -0.532 RESID 80 (R): H 9.203 9.203 9.177 0.026 RESID 81 (G): N 115.741 115.741 113.617 2.124 RESID 81 (G): CA 45.071 45.071 45.424 -0.353 RESID 81 (G): H 8.976 8.976 9.260 -0.284 RESID 82 (T): N 110.362 110.362 111.625 -1.263 RESID 82 (T): HA 4.623 4.623 4.583 0.040 RESID 82 (T): CA 61.694 61.694 59.796 1.898 RESID 82 (T): CB 72.230 72.230 71.334 0.896 RESID 82 (T): H 8.070 8.070 7.634 0.436 RESID 83 (L): N 121.341 121.341 123.147 -1.806 RESID 83 (L): HA 5.219 5.219 5.303 -0.084 RESID 83 (L): CA 54.350 54.350 53.823 0.527 RESID 83 (L): CB 43.519 43.519 45.623 -2.104 RESID 83 (L): H 7.918 7.918 8.239 -0.321 RESID 84 (A): N 121.663 121.663 123.763 -2.100 RESID 84 (A): HA 5.517 5.517 5.259 0.258 RESID 84 (A): CA 49.069 49.069 49.626 -0.557 RESID 84 (A): CB 23.985 23.985 22.827 1.158 RESID 84 (A): H 8.053 8.053 8.045 0.008 RESID 85 (M): N 115.338 115.338 117.210 -1.872 RESID 85 (M): HA 5.241 5.241 5.081 0.160 RESID 85 (M): CA 52.707 52.707 54.231 -1.524 RESID 85 (M): CB 29.801 29.801 33.276 -3.474 RESID 85 (M): H 7.539 7.539 8.005 -0.466 RESID 86 (A): N 126.558 126.558 126.261 0.297 RESID 86 (A): HA 4.683 4.683 5.133 -0.450 RESID 86 (A): CA 51.207 51.207 50.658 0.549 RESID 86 (A): CB 19.416 19.416 20.968 -1.552 RESID 86 (A): H 8.287 8.287 8.850 -0.563 RESID 87 (R): N 113.623 113.623 122.009 -8.386 RESID 87 (R): HA 4.634 4.634 4.417 0.217 RESID 87 (R): CA 55.768 55.768 56.537 -0.769 RESID 87 (R): CB 29.722 29.722 30.607 -0.885 RESID 87 (R): H 8.031 8.031 8.921 -0.890 RESID 88 (T): N 111.627 111.627 115.957 -4.330 RESID 88 (T): HA 4.624 4.624 4.405 0.219 RESID 88 (T): CA 60.554 60.554 64.888 -4.334 RESID 88 (T): CB 68.430 68.430 69.725 -1.294 RESID 88 (T): H 7.892 7.892 8.380 -0.487 RESID 89 (Q): N 117.361 117.361 118.006 -0.645 RESID 89 (Q): HA 3.851 3.851 4.531 -0.680 RESID 89 (Q): CA 58.911 58.911 56.739 2.172 RESID 89 (Q): CB 28.370 28.370 30.443 -2.073 RESID 89 (Q): H 8.188 8.188 8.236 -0.048 RESID 90 (A): N 122.998 122.998 124.252 -1.254 RESID 90 (A): HA 4.345 4.345 4.652 -0.307 RESID 90 (A): CA 49.726 49.726 50.554 -0.828 RESID 90 (A): CB 17.174 17.174 18.012 -0.838 RESID 90 (A): H 7.962 7.962 8.193 -0.231 RESID 91 (P): HA 3.468 3.468 4.006 -0.538 RESID 91 (P): CA 65.437 65.437 64.299 1.138 RESID 91 (P): CB 29.969 29.969 31.587 -1.618 RESID 92 (H): N 118.470 118.470 114.354 4.116 RESID 92 (H): HA 4.824 4.824 4.914 -0.090 RESID 92 (H): CA 54.201 54.201 55.018 -0.817 RESID 92 (H): CB 28.309 28.309 29.250 -0.941 RESID 92 (H): H 7.977 7.977 8.080 -0.103 RESID 93 (S): N 108.425 108.425 114.984 -6.559 RESID 93 (S): HA 4.380 4.380 4.619 -0.239 RESID 93 (S): CA 57.696 57.696 57.965 -0.269 RESID 93 (S): CB 65.924 65.924 63.862 2.062 RESID 93 (S): H 6.374 6.374 7.765 -1.391 RESID 94 (A): N 130.109 130.109 125.806 4.303 RESID 94 (A): HA 4.276 4.276 5.050 -0.774 RESID 94 (A): CA 54.173 54.173 51.418 2.755 RESID 94 (A): CB 20.366 20.366 19.186 1.180 RESID 94 (A): H 8.543 8.543 7.445 1.098 RESID 95 (T): N 110.794 110.794 117.951 -7.157 RESID 95 (T): HA 4.722 4.722 4.355 0.367 RESID 95 (T): CA 59.725 59.725 63.813 -4.088 RESID 95 (T): CB 70.157 70.157 69.298 0.859 RESID 95 (T): H 8.925 8.925 8.070 0.855 RESID 96 (A): N 121.615 121.615 121.237 0.378 RESID 96 (A): HA 4.427 4.427 4.662 -0.235 RESID 96 (A): CA 51.536 51.536 51.342 0.194 RESID 96 (A): CB 23.216 23.216 19.617 3.599 RESID 96 (A): H 7.954 7.954 8.268 -0.314 RESID 97 (Q): N 115.548 115.548 120.232 -4.684 RESID 97 (Q): HA 4.629 4.629 4.685 -0.056 RESID 97 (Q): CA 57.388 57.388 56.203 1.185 RESID 97 (Q): CB 30.757 30.757 29.977 0.780 RESID 97 (Q): H 7.866 7.866 8.195 -0.329 RESID 98 (F): N 117.593 117.593 119.403 -1.810 RESID 98 (F): HA 5.788 5.788 5.587 0.201 RESID 98 (F): CA 54.655 54.655 55.675 -1.020 RESID 98 (F): CB 43.225 43.225 42.990 0.235 RESID 98 (F): H 7.623 7.623 8.090 -0.467 RESID 99 (F): N 116.226 116.226 114.604 1.622 RESID 99 (F): HA 5.732 5.732 5.276 0.456 RESID 99 (F): CA 55.049 55.049 55.649 -0.600 RESID 99 (F): CB 44.020 44.020 42.217 1.803 RESID 99 (F): H 9.518 9.518 8.846 0.672 RESID 100 (I): N 117.687 117.687 120.204 -2.517 RESID 100 (I): HA 4.827 4.827 4.823 0.004 RESID 100 (I): CA 59.349 59.349 60.087 -0.738 RESID 100 (I): CB 39.669 39.669 39.960 -0.291 RESID 100 (I): H 9.136 9.136 9.050 0.086 RESID 101 (N): N 126.524 126.524 127.618 -1.094 RESID 101 (N): HA 4.459 4.459 4.767 -0.308 RESID 101 (N): CA 55.733 55.733 53.209 2.524 RESID 101 (N): CB 39.926 39.926 38.305 1.621 RESID 101 (N): H 8.877 8.877 9.181 -0.304 RESID 102 (V): N 117.660 117.660 119.540 -1.880 RESID 102 (V): HA 4.411 4.411 3.967 0.444 RESID 102 (V): CA 61.907 61.907 64.037 -2.130 RESID 102 (V): CB 30.370 30.370 32.368 -1.998 RESID 102 (V): H 7.700 7.700 7.724 -0.024 RESID 103 (V): N 116.637 116.637 112.739 3.898 RESID 103 (V): HA 4.353 4.353 4.341 0.012 RESID 103 (V): CA 59.659 59.659 58.619 1.040 RESID 103 (V): CB 35.510 35.510 35.117 0.393 RESID 103 (V): H 7.753 7.753 7.037 0.716 RESID 104 (D): N 118.510 118.510 121.015 -2.505 RESID 104 (D): HA 4.255 4.255 4.559 -0.304 RESID 104 (D): CA 55.500 55.500 54.983 0.517 RESID 104 (D): CB 39.088 39.088 40.881 -1.793 RESID 104 (D): H 8.171 8.171 8.431 -0.260 RESID 105 (N): N 128.132 128.132 123.740 4.392 RESID 105 (N): HA 5.079 5.079 4.777 0.302 RESID 105 (N): CA 51.529 51.529 52.258 -0.729 RESID 105 (N): CB 39.135 39.135 39.072 0.063 RESID 105 (N): H 8.352 8.352 8.847 -0.495 RESID 106 (D): N 121.636 121.636 119.925 1.711 RESID 106 (D): HA 4.271 4.271 4.563 -0.292 RESID 106 (D): CA 56.787 56.787 56.699 0.088 RESID 106 (D): CB 39.805 39.805 40.659 -0.854 RESID 106 (D): H 8.203 8.203 8.463 -0.260 RESID 107 (F): N 114.525 114.525 115.611 -1.086 RESID 107 (F): HA 4.498 4.498 4.572 -0.074 RESID 107 (F): CA 57.395 57.395 58.386 -0.991 RESID 107 (F): CB 36.780 36.780 38.191 -1.411 RESID 107 (F): H 7.388 7.388 7.481 -0.093 RESID 108 (L): N 121.576 121.576 118.370 3.206 RESID 108 (L): HA 4.466 4.466 4.527 -0.061 RESID 108 (L): CA 54.478 54.478 55.236 -0.758 RESID 108 (L): CB 42.099 42.099 41.282 0.817 RESID 108 (L): H 7.163 7.163 7.600 -0.437 RESID 109 (N): N 116.121 116.121 117.989 -1.868 RESID 109 (N): HA 5.149 5.149 4.886 0.263 RESID 109 (N): CA 52.970 52.970 53.422 -0.452 RESID 109 (N): CB 38.119 38.119 39.138 -1.019 RESID 109 (N): H 7.312 7.312 7.522 -0.210 RESID 110 (F): N 124.182 124.182 119.382 4.800 RESID 110 (F): HA 4.252 4.252 4.751 -0.499 RESID 110 (F): CA 59.055 59.055 59.176 -0.121 RESID 110 (F): CB 39.793 39.793 40.596 -0.803 RESID 110 (F): H 8.825 8.825 8.890 -0.065 RESID 111 (S): N 122.136 122.136 120.670 1.466 RESID 111 (S): HA 4.179 4.179 4.397 -0.218 RESID 111 (S): CA 57.521 57.521 57.936 -0.415 RESID 111 (S): CB 64.617 64.617 64.526 0.091 RESID 111 (S): H 9.456 9.456 7.921 1.535 RESID 112 (G): N 110.435 110.435 107.670 2.765 RESID 112 (G): CA 45.378 45.378 44.527 0.851 RESID 112 (G): H 5.514 5.514 7.156 -1.642 RESID 113 (E): N 118.926 118.926 116.459 2.467 RESID 113 (E): HA 2.647 2.647 3.626 -0.979 RESID 113 (E): CA 54.970 54.970 57.212 -2.242 RESID 113 (E): CB 26.663 26.663 28.941 -2.278 RESID 113 (E): H 7.862 7.862 8.041 -0.179 RESID 114 (S): N 119.323 119.323 113.503 5.820 RESID 114 (S): HA 4.625 4.625 4.831 -0.206 RESID 114 (S): CA 56.279 56.279 56.777 -0.498 RESID 114 (S): H 7.621 7.621 7.525 0.096 RESID 115 (L): N 122.373 122.373 128.124 -5.751 RESID 115 (L): HA 4.117 4.117 3.921 0.196 RESID 115 (L): CA 58.960 58.960 57.328 1.633 RESID 115 (L): CB 41.125 41.125 42.009 -0.884 RESID 115 (L): H 8.745 8.745 9.074 -0.329 RESID 116 (Q): N 114.490 114.490 115.874 -1.384 RESID 116 (Q): HA 4.262 4.262 4.307 -0.045 RESID 116 (Q): CA 57.127 57.127 56.286 0.841 RESID 116 (Q): CB 28.197 28.197 28.556 -0.359 RESID 116 (Q): H 8.292 8.292 8.457 -0.165 RESID 117 (G): N 109.729 109.729 108.049 1.680 RESID 117 (G): CA 45.541 45.541 45.177 0.364 RESID 117 (G): H 7.832 7.832 8.236 -0.404 RESID 118 (W): N 123.807 123.807 123.327 0.480 RESID 118 (W): HA 4.314 4.314 4.900 -0.586 RESID 118 (W): CA 62.294 62.294 55.205 7.089 RESID 118 (W): CB 30.167 30.167 28.488 1.679 RESID 118 (W): H 7.801 7.801 7.848 -0.047 RESID 119 (G): N 124.815 124.815 111.686 13.129 RESID 119 (G): CA 45.319 45.319 45.094 0.225 RESID 119 (G): H 7.438 7.438 8.391 -0.953 RESID 120 (Y): N 119.720 119.720 118.516 1.204 RESID 120 (Y): HA 5.202 5.202 4.938 0.264 RESID 120 (Y): CA 57.319 57.319 57.275 0.044 RESID 120 (Y): CB 39.739 39.739 41.657 -1.918 RESID 120 (Y): H 8.281 8.281 8.648 -0.367 RESID 121 (C): N 126.117 126.117 122.480 3.637 RESID 121 (C): HA 4.239 4.239 4.670 -0.431 RESID 121 (C): CA 59.697 59.697 58.406 1.291 RESID 121 (C): CB 28.010 28.010 28.599 -0.588 RESID 121 (C): H 9.818 9.818 9.190 0.628 RESID 122 (V): N 106.168 106.168 130.061 -23.893 RESID 122 (V): HA 4.563 4.563 4.216 0.347 RESID 122 (V): CA 62.650 62.650 62.757 -0.107 RESID 122 (V): CB 31.479 31.479 29.935 1.544 RESID 122 (V): H 9.382 9.382 8.908 0.474 RESID 123 (F): N 118.398 118.398 125.189 -6.791 RESID 123 (F): HA 4.861 4.861 4.612 0.249 RESID 123 (F): CA 54.939 54.939 57.553 -2.615 RESID 123 (F): CB 41.640 41.640 39.766 1.874 RESID 123 (F): H 7.842 7.842 8.239 -0.397 RESID 124 (A): N 124.412 124.412 118.508 5.904 RESID 124 (A): HA 3.650 3.650 3.661 -0.011 RESID 124 (A): CA 50.759 50.759 50.592 0.167 RESID 124 (A): CB 22.635 22.635 20.695 1.940 RESID 124 (A): H 7.327 7.327 6.898 0.429 RESID 125 (E): N 115.272 115.272 117.917 -2.645 RESID 125 (E): HA 4.771 4.771 4.659 0.112 RESID 125 (E): CA 54.651 54.651 54.233 0.418 RESID 125 (E): CB 32.770 32.770 33.541 -0.770 RESID 125 (E): H 8.223 8.223 8.193 0.030 RESID 126 (V): N 123.948 123.948 121.646 2.302 RESID 126 (V): HA 3.909 3.909 3.904 0.005 RESID 126 (V): CA 63.265 63.265 63.666 -0.401 RESID 126 (V): CB 31.810 31.810 32.427 -0.617 RESID 126 (V): H 8.786 8.786 8.353 0.433 RESID 127 (V): N 123.644 123.644 126.667 -3.023 RESID 127 (V): HA 4.350 4.350 4.198 0.152 RESID 127 (V): CA 61.494 61.494 63.108 -1.614 RESID 127 (V): CB 32.482 32.482 33.094 -0.612 RESID 127 (V): H 9.096 9.096 8.974 0.122 RESID 128 (D): N 121.165 121.165 119.126 2.039 RESID 128 (D): HA 4.922 4.922 4.809 0.113 RESID 128 (D): CA 54.401 54.401 53.758 0.643 RESID 128 (D): CB 43.049 43.049 44.372 -1.323 RESID 128 (D): H 7.719 7.719 7.645 0.074 RESID 129 (G): N 110.821 110.821 108.055 2.766 RESID 129 (G): CA 45.761 45.761 45.588 0.173 RESID 129 (G): H 8.276 8.276 8.935 -0.659 RESID 130 (M): N 122.991 122.991 120.114 2.877 RESID 130 (M): HA 4.468 4.468 4.161 0.307 RESID 130 (M): CA 55.953 55.953 57.977 -2.024 RESID 130 (M): CB 28.771 28.771 31.468 -2.697 RESID 130 (M): H 8.945 8.945 8.454 0.491 RESID 131 (D): N 117.183 117.183 118.565 -1.382 RESID 131 (D): HA 4.245 4.245 4.451 -0.206 RESID 131 (D): CA 56.639 56.639 57.214 -0.575 RESID 131 (D): CB 38.678 38.678 40.329 -1.651 RESID 131 (D): H 8.924 8.924 8.770 0.154 RESID 132 (V): N 124.340 124.340 119.602 4.738 RESID 132 (V): HA 3.439 3.439 3.742 -0.303 RESID 132 (V): CA 66.015 66.015 65.582 0.433 RESID 132 (V): CB 30.781 30.781 32.032 -1.251 RESID 132 (V): H 7.222 7.222 7.528 -0.306 RESID 133 (V): N 121.730 121.730 121.092 0.638 RESID 133 (V): HA 3.018 3.018 3.405 -0.387 RESID 133 (V): CA 67.076 67.076 66.890 0.186 RESID 133 (V): CB 30.820 30.820 31.485 -0.665 RESID 133 (V): H 7.367 7.367 8.192 -0.825 RESID 134 (D): N 117.555 117.555 116.602 0.953 RESID 134 (D): HA 4.250 4.250 4.342 -0.092 RESID 134 (D): CA 56.263 56.263 56.403 -0.140 RESID 134 (D): CB 39.812 39.812 40.989 -1.177 RESID 134 (D): H 8.411 8.411 8.322 0.088 RESID 135 (K): N 122.646 122.646 119.079 3.567 RESID 135 (K): HA 4.001 4.001 4.196 -0.195 RESID 135 (K): CA 58.908 58.908 57.783 1.125 RESID 135 (K): CB 32.010 32.010 32.257 -0.247 RESID 135 (K): H 7.418 7.418 7.301 0.117 RESID 136 (I): N 121.613 121.613 119.486 2.127 RESID 136 (I): HA 3.062 3.062 3.463 -0.401 RESID 136 (I): CA 65.307 65.307 64.573 0.734 RESID 136 (I): CB 37.299 37.299 37.784 -0.485 RESID 136 (I): H 8.075 8.075 8.377 -0.302 RESID 137 (K): N 113.499 113.499 116.191 -2.692 RESID 137 (K): HA 3.744 3.744 4.144 -0.400 RESID 137 (K): CA 57.888 57.888 57.626 0.262 RESID 137 (K): CB 31.355 31.355 32.470 -1.115 RESID 137 (K): H 7.976 7.976 7.411 0.565 RESID 138 (G): N 104.829 104.829 106.403 -1.574 RESID 138 (G): CA 44.181 44.181 44.595 -0.414 RESID 138 (G): H 6.858 6.858 7.661 -0.803 RESID 139 (V): N 116.189 116.189 118.311 -2.122 RESID 139 (V): HA 4.083 4.083 3.829 0.254 RESID 139 (V): CA 61.744 61.744 64.384 -2.640 RESID 139 (V): CB 32.850 32.850 31.265 1.585 RESID 139 (V): H 7.220 7.220 7.645 -0.425 RESID 140 (A): N 123.097 123.097 121.041 2.056 RESID 140 (A): HA 4.282 4.282 4.489 -0.207 RESID 140 (A): CA 52.850 52.850 52.181 0.669 RESID 140 (A): CB 18.372 18.372 20.099 -1.727 RESID 140 (A): H 8.262 8.262 7.806 0.456 RESID 141 (T): N 113.326 113.326 113.630 -0.304 RESID 141 (T): HA 4.925 4.925 5.060 -0.135 RESID 141 (T): CA 59.382 59.382 59.953 -0.570 RESID 141 (T): CB 73.286 73.286 71.533 1.753 RESID 141 (T): H 8.278 8.278 8.004 0.274 RESID 142 (G): N 107.299 107.299 109.506 -2.207 RESID 142 (G): CA 45.172 45.172 45.440 -0.268 RESID 142 (G): H 8.484 8.484 8.530 -0.046 RESID 143 (R): N 120.230 120.230 121.316 -1.086 RESID 143 (R): HA 4.797 4.797 4.237 0.560 RESID 143 (R): CA 55.200 55.200 56.389 -1.189 RESID 143 (R): CB 31.351 31.351 30.850 0.501 RESID 143 (R): H 8.185 8.185 8.362 -0.177 RESID 144 (S): N 119.429 119.429 119.186 0.243 RESID 144 (S): HA 4.466 4.466 4.624 -0.158 RESID 144 (S): CA 56.856 56.856 57.098 -0.242 RESID 144 (S): CB 63.174 63.174 64.655 -1.481 RESID 144 (S): H 8.427 8.427 8.804 -0.377 RESID 145 (G): N 117.736 117.736 108.055 9.681 RESID 145 (G): CA 46.686 46.686 46.473 0.213 RESID 145 (G): H 8.902 8.902 8.948 -0.046 RESID 146 (M): N 125.723 125.723 116.798 8.925 RESID 146 (M): HA 4.315 4.315 4.440 -0.125 RESID 146 (M): CA 55.431 55.431 55.785 -0.354 RESID 146 (M): H 8.827 8.827 7.456 1.371 RESID 147 (H): N 121.581 121.581 117.258 4.323 RESID 147 (H): HA 4.424 4.424 4.849 -0.425 RESID 147 (H): CA 56.075 56.075 55.413 0.663 RESID 147 (H): CB 31.593 31.593 32.541 -0.948 RESID 147 (H): H 8.010 8.010 8.128 -0.118 RESID 148 (Q): N 121.305 121.305 124.664 -3.359 RESID 148 (Q): HA 4.470 4.470 4.448 0.022 RESID 148 (Q): CA 54.464 54.464 55.536 -1.072 RESID 148 (Q): CB 31.691 31.691 30.151 1.540 RESID 148 (Q): H 8.681 8.681 8.658 0.023 RESID 149 (D): N 117.085 117.085 118.971 -1.886 RESID 149 (D): CB 39.479 39.479 40.423 -0.944 RESID 149 (D): H 8.635 8.635 8.771 -0.136 RESID 150 (V): N 120.313 120.313 112.449 7.864 RESID 150 (V): HA 4.379 4.379 4.673 -0.294 RESID 150 (V): CA 59.168 59.168 57.961 1.207 RESID 150 (V): CB 33.080 33.080 33.933 -0.853 RESID 150 (V): H 8.470 8.470 7.516 0.954 RESID 151 (P): HA 4.414 4.414 4.698 -0.284 RESID 151 (P): CA 63.936 63.936 62.710 1.226 RESID 151 (P): CB 32.176 32.176 32.127 0.049 RESID 152 (K): N 125.675 125.675 122.477 3.198 RESID 152 (K): HA 3.871 3.871 4.239 -0.368 RESID 152 (K): CA 58.601 58.601 56.846 1.755 RESID 152 (K): CB 31.785 31.785 32.973 -1.188 RESID 152 (K): H 8.169 8.169 8.215 -0.046 RESID 153 (E): N 119.081 119.081 121.224 -2.143 RESID 153 (E): HA 4.395 4.395 4.336 0.059 RESID 153 (E): CA 54.216 54.216 56.815 -2.599 RESID 153 (E): CB 30.738 30.738 30.454 0.284 RESID 153 (E): H 7.960 7.960 7.755 0.205 RESID 154 (D): N 121.884 121.884 121.968 -0.084 RESID 154 (D): HA 4.232 4.232 4.631 -0.399 RESID 154 (D): CA 56.100 56.100 53.858 2.243 RESID 154 (D): CB 40.540 40.540 41.188 -0.648 RESID 154 (D): H 8.149 8.149 8.580 -0.431 RESID 155 (V): N 129.777 129.777 126.187 3.590 RESID 155 (V): HA 4.439 4.439 4.806 -0.367 RESID 155 (V): CA 62.311 62.311 61.947 0.364 RESID 155 (V): CB 31.469 31.469 32.610 -1.141 RESID 155 (V): H 10.043 10.043 8.675 1.368 RESID 156 (I): N 125.807 125.807 123.760 2.047 RESID 156 (I): HA 4.412 4.412 5.298 -0.886 RESID 156 (I): CA 60.685 60.685 58.582 2.103 RESID 156 (I): CB 42.914 42.914 42.659 0.255 RESID 156 (I): H 8.252 8.252 9.530 -1.278 RESID 157 (I): N 126.581 126.581 126.289 0.292 RESID 157 (I): HA 3.679 3.679 4.240 -0.561 RESID 157 (I): CA 62.505 62.505 61.900 0.605 RESID 157 (I): CB 36.372 36.372 36.638 -0.266 RESID 157 (I): H 9.168 9.168 9.078 0.090 RESID 158 (E): N 130.185 130.185 128.877 1.308 RESID 158 (E): HA 4.040 4.040 4.249 -0.209 RESID 158 (E): CA 58.906 58.906 58.815 0.091 RESID 158 (E): CB 29.998 29.998 30.656 -0.658 RESID 158 (E): H 8.910 8.910 8.814 0.096 RESID 159 (S): N 108.037 108.037 111.639 -3.602 RESID 159 (S): HA 4.399 4.399 4.707 -0.308 RESID 159 (S): CA 57.505 57.505 57.093 0.412 RESID 159 (S): CB 64.403 64.403 64.529 -0.126 RESID 159 (S): H 7.772 7.772 8.090 -0.318 RESID 160 (V): N 119.790 119.790 120.942 -1.152 RESID 160 (V): HA 5.175 5.175 5.422 -0.247 RESID 160 (V): CA 60.565 60.565 61.313 -0.748 RESID 160 (V): CB 35.015 35.015 35.784 -0.769 RESID 160 (V): H 7.681 7.681 8.532 -0.851 RESID 161 (T): N 122.628 122.628 122.530 0.098 RESID 161 (T): HA 4.662 4.662 4.732 -0.070 RESID 161 (T): CA 61.452 61.452 61.344 0.108 RESID 161 (T): CB 70.781 70.781 71.553 -0.772 RESID 161 (T): H 8.817 8.817 9.343 -0.526 RESID 162 (V): N 129.304 129.304 128.282 1.022 RESID 162 (V): HA 4.487 4.487 4.416 0.071 RESID 162 (V): CA 61.757 61.757 62.668 -0.911 RESID 162 (V): CB 32.482 32.482 32.034 0.448 RESID 162 (V): H 9.075 9.075 8.692 0.383 RESID 163 (S): N 123.979 123.979 123.306 0.673 RESID 163 (S): HA 4.601 4.601 4.753 -0.152 RESID 163 (S): CA 57.521 57.521 57.114 0.408 RESID 163 (S): CB 64.409 64.409 65.099 -0.690 RESID 163 (S): H 8.727 8.727 8.681 0.046 N HA C CA CB H RESID 3 (T): -2.157 0.182 ----- -0.581 0.892 -0.142 RESID 4 (F): -0.726 -0.152 ----- -1.261 -1.436 0.250 RESID 5 (H): 1.200 0.290 ----- -0.695 -3.322 -0.628 RESID 6 (T): -1.192 1.068 ----- 0.939 1.187 -0.272 RESID 7 (N): -4.705 0.029 ----- -0.522 -2.709 0.340 RESID 8 (H): 1.665 -0.285 ----- -0.082 1.288 1.061 RESID 9 (G): 1.915 ----- ----- -0.920 ----- -0.265 RESID 10 (D): 2.279 0.379 ----- -0.384 -0.342 0.366 RESID 11 (I): -2.195 -0.246 ----- 1.169 -0.502 -0.196 RESID 12 (V): 4.685 -0.288 ----- 1.894 -2.284 -0.152 RESID 13 (I): 0.869 -0.051 ----- 0.062 0.007 0.419 RESID 14 (K): -0.088 0.178 ----- -0.626 0.560 -0.008 RESID 15 (T): -3.050 -0.187 ----- -0.690 -0.482 0.011 RESID 16 (F): -1.007 0.473 ----- -1.467 -0.489 -0.584 RESID 17 (D): -2.778 -0.795 ----- 0.423 -2.003 0.906 RESID 18 (D): -6.043 -0.199 ----- -1.054 -1.085 -0.187 RESID 19 (K): 1.510 -0.016 ----- -0.233 0.081 -0.001 RESID 20 (A): 2.347 -0.606 ----- -0.626 -0.837 -0.617 RESID 21 (P): ----- 0.140 ----- 0.648 -0.263 ----- RESID 22 (E): 3.996 -0.148 ----- 0.568 -0.542 1.587 RESID 23 (T): 4.071 -0.453 ----- -0.521 -1.333 0.833 RESID 24 (V): 3.582 -0.264 ----- 1.400 -0.456 0.808 RESID 25 (K): 0.781 -0.088 ----- 0.696 -0.193 -0.742 RESID 26 (N): -0.846 -0.394 ----- 0.411 2.210 -0.045 RESID 27 (F): -2.148 0.091 ----- -0.568 0.714 -0.160 RESID 28 (L): 1.034 -0.086 ----- -0.134 -0.094 0.625 RESID 29 (D): 1.281 -0.016 ----- 0.205 -1.188 -0.190 RESID 30 (Y): -0.625 -0.230 ----- 0.059 -0.254 -0.187 RESID 31 (C): -2.608 -0.191 ----- 0.115 -0.129 0.085 RESID 32 (R): 1.619 -0.194 ----- 0.827 0.121 0.655 RESID 33 (E): 0.110 -0.117 ----- -0.056 -0.762 0.270 RESID 34 (G): 0.309 ----- ----- 0.133 ----- -0.419 RESID 35 (F): 0.098 -0.408 ----- -0.027 0.593 -0.257 RESID 36 (Y): -3.026 0.122 ----- -1.091 -0.449 -1.043 RESID 37 (N): 2.138 -0.750 ----- 0.065 -2.249 -0.494 RESID 38 (N): 2.980 -0.353 ----- 0.171 0.781 0.309 RESID 39 (T): -3.431 -0.192 ----- -1.021 2.389 -0.211 RESID 40 (I): -5.192 0.585 ----- 0.252 -2.275 -0.323 RESID 41 (F): -0.394 0.296 ----- 1.413 -0.160 -0.190 RESID 42 (H): 2.498 -0.102 ----- -0.295 1.141 0.097 RESID 43 (R): 5.471 0.007 ----- 0.301 -1.131 -0.184 RESID 44 (V): 4.495 -0.766 ----- 2.909 -0.557 0.755 RESID 45 (I): 2.286 -0.230 ----- 0.915 -2.236 0.376 RESID 46 (N): 0.678 -0.394 ----- 0.162 -1.907 0.380 RESID 47 (G): 2.924 ----- ----- 0.110 ----- -1.317 RESID 48 (F): -1.307 0.279 ----- 1.446 -3.142 0.058 RESID 49 (M): -0.261 0.515 ----- 1.596 2.005 1.441 RESID 50 (I): -2.518 -0.121 ----- 0.434 -0.255 0.044 RESID 51 (Q): 2.814 0.233 ----- 0.320 -1.347 0.498 RESID 52 (G): 3.553 ----- ----- 1.252 ----- -0.330 RESID 53 (G): -1.350 ----- ----- 0.250 ----- 0.175 RESID 54 (G): 23.280 ----- ----- -0.267 ----- 1.228 RESID 55 (F): 4.554 -0.329 ----- 0.666 -0.868 1.935 RESID 56 (E): 0.436 -0.331 ----- 1.000 -1.022 0.145 RESID 57 (P): ----- -0.363 ----- 0.369 -0.762 ----- RESID 58 (G): 7.759 ----- ----- 0.198 ----- 1.387 RESID 59 (M): -2.485 -0.029 ----- -1.111 -3.267 0.191 RESID 60 (K): -0.353 -0.059 ----- -0.765 -0.697 -0.658 RESID 61 (Q): 4.304 -0.705 ----- 0.246 -0.980 0.174 RESID 62 (K): -0.359 -0.083 ----- 0.375 -0.349 -0.138 RESID 63 (A): 3.438 -0.234 ----- 1.018 0.840 -0.246 RESID 64 (T): -2.544 0.595 ----- -1.984 2.776 0.474 RESID 65 (K): -8.164 -0.131 ----- 0.391 -2.946 -0.582 RESID 66 (E): -0.501 0.066 ----- -0.245 0.208 -0.757 RESID 67 (P): ----- 0.494 ----- -1.300 0.487 ----- RESID 68 (I): -9.496 -0.026 ----- -0.860 0.995 -0.135 RESID 69 (K): -0.720 -0.711 ----- -0.014 -0.775 -0.431 RESID 70 (N): 5.072 -0.522 ----- -0.119 -1.590 1.824 RESID 71 (E): -0.896 0.293 ----- -2.604 -0.254 -0.794 RESID 72 (A): 1.597 0.182 ----- 0.956 0.835 0.925 RESID 73 (N): -5.478 0.238 ----- -0.058 -1.628 -0.336 RESID 74 (N): 2.376 -0.301 ----- 0.558 -0.670 0.834 RESID 75 (G): 0.427 ----- ----- 0.212 ----- 0.413 RESID 76 (L): -0.348 0.033 ----- -0.475 -1.329 -0.236 RESID 77 (K): 3.581 -0.322 ----- -0.066 -1.000 -0.074 RESID 78 (N): 1.082 -0.440 ----- 1.512 -1.153 0.162 RESID 79 (T): 2.232 -0.458 ----- 0.536 -0.391 0.298 RESID 80 (R): 2.037 -0.829 ----- 1.596 -0.532 0.026 RESID 81 (G): 2.124 ----- ----- -0.353 ----- -0.284 RESID 82 (T): -1.263 0.040 ----- 1.898 0.896 0.436 RESID 83 (L): -1.806 -0.084 ----- 0.527 -2.104 -0.321 RESID 84 (A): -2.100 0.258 ----- -0.557 1.158 0.008 RESID 85 (M): -1.872 0.160 ----- -1.524 -3.474 -0.466 RESID 86 (A): 0.297 -0.450 ----- 0.549 -1.552 -0.563 RESID 87 (R): -8.386 0.217 ----- -0.769 -0.885 -0.890 RESID 88 (T): -4.330 0.219 ----- -4.334 -1.294 -0.487 RESID 89 (Q): -0.645 -0.680 ----- 2.172 -2.073 -0.048 RESID 90 (A): -1.254 -0.307 ----- -0.828 -0.838 -0.231 RESID 91 (P): ----- -0.538 ----- 1.138 -1.618 ----- RESID 92 (H): 4.116 -0.090 ----- -0.817 -0.941 -0.103 RESID 93 (S): -6.559 -0.239 ----- -0.269 2.062 -1.391 RESID 94 (A): 4.303 -0.774 ----- 2.755 1.180 1.098 RESID 95 (T): -7.157 0.367 ----- -4.088 0.859 0.855 RESID 96 (A): 0.378 -0.235 ----- 0.194 3.599 -0.314 RESID 97 (Q): -4.684 -0.056 ----- 1.185 0.780 -0.329 RESID 98 (F): -1.810 0.201 ----- -1.020 0.235 -0.467 RESID 99 (F): 1.622 0.456 ----- -0.600 1.803 0.672 RESID 100 (I): -2.517 0.004 ----- -0.738 -0.291 0.086 RESID 101 (N): -1.094 -0.308 ----- 2.524 1.621 -0.304 RESID 102 (V): -1.880 0.444 ----- -2.130 -1.998 -0.024 RESID 103 (V): 3.898 0.012 ----- 1.040 0.393 0.716 RESID 104 (D): -2.505 -0.304 ----- 0.517 -1.793 -0.260 RESID 105 (N): 4.392 0.302 ----- -0.729 0.063 -0.495 RESID 106 (D): 1.711 -0.292 ----- 0.088 -0.854 -0.260 RESID 107 (F): -1.086 -0.074 ----- -0.991 -1.411 -0.093 RESID 108 (L): 3.206 -0.061 ----- -0.758 0.817 -0.437 RESID 109 (N): -1.868 0.263 ----- -0.452 -1.019 -0.210 RESID 110 (F): 4.800 -0.499 ----- -0.121 -0.803 -0.065 RESID 111 (S): 1.466 -0.218 ----- -0.415 0.091 1.535 RESID 112 (G): 2.765 ----- ----- 0.851 ----- -1.642 RESID 113 (E): 2.467 -0.979 ----- -2.242 -2.278 -0.179 RESID 114 (S): 5.820 -0.206 ----- -0.498 ----- 0.096 RESID 115 (L): -5.751 0.196 ----- 1.633 -0.884 -0.329 RESID 116 (Q): -1.384 -0.045 ----- 0.841 -0.359 -0.165 RESID 117 (G): 1.680 ----- ----- 0.364 ----- -0.404 RESID 118 (W): 0.480 -0.586 ----- 7.089 1.679 -0.047 RESID 119 (G): 13.129 ----- ----- 0.225 ----- -0.953 RESID 120 (Y): 1.204 0.264 ----- 0.044 -1.918 -0.367 RESID 121 (C): 3.637 -0.431 ----- 1.291 -0.588 0.628 RESID 122 (V): -23.893 0.347 ----- -0.107 1.544 0.474 RESID 123 (F): -6.791 0.249 ----- -2.615 1.874 -0.397 RESID 124 (A): 5.904 -0.011 ----- 0.167 1.940 0.429 RESID 125 (E): -2.645 0.112 ----- 0.418 -0.770 0.030 RESID 126 (V): 2.302 0.005 ----- -0.401 -0.617 0.433 RESID 127 (V): -3.023 0.152 ----- -1.614 -0.612 0.122 RESID 128 (D): 2.039 0.113 ----- 0.643 -1.323 0.074 RESID 129 (G): 2.766 ----- ----- 0.173 ----- -0.659 RESID 130 (M): 2.877 0.307 ----- -2.024 -2.697 0.491 RESID 131 (D): -1.382 -0.206 ----- -0.575 -1.651 0.154 RESID 132 (V): 4.738 -0.303 ----- 0.433 -1.251 -0.306 RESID 133 (V): 0.638 -0.387 ----- 0.186 -0.665 -0.825 RESID 134 (D): 0.953 -0.092 ----- -0.140 -1.177 0.088 RESID 135 (K): 3.567 -0.195 ----- 1.125 -0.247 0.117 RESID 136 (I): 2.127 -0.401 ----- 0.734 -0.485 -0.302 RESID 137 (K): -2.692 -0.400 ----- 0.262 -1.115 0.565 RESID 138 (G): -1.574 ----- ----- -0.414 ----- -0.803 RESID 139 (V): -2.122 0.254 ----- -2.640 1.585 -0.425 RESID 140 (A): 2.056 -0.207 ----- 0.669 -1.727 0.456 RESID 141 (T): -0.304 -0.135 ----- -0.570 1.753 0.274 RESID 142 (G): -2.207 ----- ----- -0.268 ----- -0.046 RESID 143 (R): -1.086 0.560 ----- -1.189 0.501 -0.177 RESID 144 (S): 0.243 -0.158 ----- -0.242 -1.481 -0.377 RESID 145 (G): 9.681 ----- ----- 0.213 ----- -0.046 RESID 146 (M): 8.925 -0.125 ----- -0.354 ----- 1.371 RESID 147 (H): 4.323 -0.425 ----- 0.663 -0.948 -0.118 RESID 148 (Q): -3.359 0.022 ----- -1.072 1.540 0.023 RESID 149 (D): -1.886 ----- ----- ----- -0.944 -0.136 RESID 150 (V): 7.864 -0.294 ----- 1.207 -0.853 0.954 RESID 151 (P): ----- -0.284 ----- 1.226 0.049 ----- RESID 152 (K): 3.198 -0.368 ----- 1.755 -1.188 -0.046 RESID 153 (E): -2.143 0.059 ----- -2.599 0.284 0.205 RESID 154 (D): -0.084 -0.399 ----- 2.243 -0.648 -0.431 RESID 155 (V): 3.590 -0.367 ----- 0.364 -1.141 1.368 RESID 156 (I): 2.047 -0.886 ----- 2.103 0.255 -1.278 RESID 157 (I): 0.292 -0.561 ----- 0.605 -0.266 0.090 RESID 158 (E): 1.308 -0.209 ----- 0.091 -0.658 0.096 RESID 159 (S): -3.602 -0.308 ----- 0.412 -0.126 -0.318 RESID 160 (V): -1.152 -0.247 ----- -0.748 -0.769 -0.851 RESID 161 (T): 0.098 -0.070 ----- 0.108 -0.772 -0.526 RESID 162 (V): 1.022 0.071 ----- -0.911 0.448 0.383 RESID 163 (S): 0.673 -0.152 ----- 0.408 -0.690 0.046 DATA CS_STAT_INFO N RMS: 4.359 ppm Count: 157 Average Difference: -0.399 +/- 4.355 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 161 Average Difference: 0.098 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 161 Average Difference: -0.054 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 144 Average Difference: 0.423 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 157 Average Difference: -0.019 +/- 0.609 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.787 2.989 RESID 2 (V): HA 4.775 4.775 4.752 0.023 RESID 2 (V): CA 61.024 61.024 61.110 -0.086 RESID 2 (V): CB 35.131 35.131 34.038 1.093 RESID 2 (V): H 8.961 8.961 8.870 0.091 RESID 3 (T): N 121.749 121.749 124.686 -2.937 RESID 3 (T): HA 5.053 5.053 4.864 0.189 RESID 3 (T): CA 61.176 61.176 62.078 -0.902 RESID 3 (T): CB 70.356 70.356 69.451 0.905 RESID 3 (T): H 8.912 8.912 9.130 -0.218 RESID 4 (F): N 125.726 125.726 126.946 -1.220 RESID 4 (F): HA 4.795 4.795 4.985 -0.190 RESID 4 (F): CA 54.011 54.011 54.992 -0.981 RESID 4 (F): CB 38.721 38.721 39.838 -1.117 RESID 4 (F): H 9.442 9.442 9.094 0.348 RESID 5 (H): N 125.337 125.337 124.258 1.079 RESID 5 (H): HA 5.349 5.349 4.939 0.410 RESID 5 (H): CA 54.308 54.308 55.674 -1.366 RESID 5 (H): CB 26.517 26.517 30.192 -3.675 RESID 5 (H): H 8.897 8.897 9.189 -0.292 RESID 6 (T): N 115.752 115.752 115.611 0.141 RESID 6 (T): HA 6.126 6.126 4.982 1.144 RESID 6 (T): CA 60.220 60.220 58.480 1.740 RESID 6 (T): CB 72.515 72.515 71.211 1.304 RESID 6 (T): H 7.881 7.881 8.186 -0.305 RESID 7 (N): N 119.451 119.451 119.383 0.068 RESID 7 (N): HA 4.575 4.575 4.537 0.038 RESID 7 (N): CA 54.493 54.493 54.663 -0.170 RESID 7 (N): CB 35.334 35.334 38.440 -3.106 RESID 7 (N): H 9.334 9.334 8.732 0.602 RESID 8 (H): N 118.490 118.490 113.410 5.080 RESID 8 (H): HA 4.491 4.491 4.812 -0.321 RESID 8 (H): CA 56.790 56.790 55.777 1.013 RESID 8 (H): CB 32.634 32.634 31.645 0.989 RESID 8 (H): H 8.663 8.663 7.202 1.461 RESID 9 (G): N 108.550 108.550 107.452 1.098 RESID 9 (G): CA 43.600 43.600 44.884 -1.284 RESID 9 (G): H 7.320 7.320 7.773 -0.453 RESID 10 (D): N 123.900 123.900 122.435 1.465 RESID 10 (D): HA 5.620 5.620 4.801 0.819 RESID 10 (D): CA 54.310 54.310 55.193 -0.882 RESID 10 (D): CB 41.500 41.500 41.309 0.191 RESID 10 (D): H 8.857 8.857 8.428 0.429 RESID 11 (I): N 121.150 121.150 124.046 -2.896 RESID 11 (I): HA 4.336 4.336 4.657 -0.321 RESID 11 (I): CA 61.276 61.276 60.081 1.195 RESID 11 (I): CB 41.659 41.659 42.354 -0.695 RESID 11 (I): H 8.638 8.638 8.627 0.011 RESID 12 (V): N 129.487 129.487 124.616 4.871 RESID 12 (V): HA 4.531 4.531 4.786 -0.255 RESID 12 (V): CA 62.310 62.310 60.649 1.661 RESID 12 (V): CB 32.242 32.242 34.967 -2.724 RESID 12 (V): H 8.771 8.771 8.780 -0.009 RESID 13 (I): N 127.702 127.702 126.140 1.562 RESID 13 (I): HA 4.670 4.670 4.833 -0.163 RESID 13 (I): CA 59.738 59.738 59.381 0.357 RESID 13 (I): CB 41.559 41.559 41.457 0.102 RESID 13 (I): H 9.527 9.527 9.000 0.527 RESID 14 (K): N 126.574 126.574 126.643 -0.069 RESID 14 (K): HA 4.777 4.777 4.599 0.178 RESID 14 (K): CA 53.843 53.843 53.880 -0.037 RESID 14 (K): CB 35.500 35.500 34.474 1.026 RESID 14 (K): H 8.684 8.684 8.762 -0.078 RESID 15 (T): N 113.811 113.811 117.910 -4.099 RESID 15 (T): HA 4.130 4.130 4.184 -0.054 RESID 15 (T): CA 59.806 59.806 60.858 -1.052 RESID 15 (T): CB 69.319 69.319 69.493 -0.174 RESID 15 (T): H 8.343 8.343 8.360 -0.017 RESID 16 (F): N 122.611 122.611 123.944 -1.333 RESID 16 (F): HA 5.275 5.275 4.730 0.545 RESID 16 (F): CA 53.290 53.290 54.818 -1.528 RESID 16 (F): CB 36.370 36.370 36.939 -0.569 RESID 16 (F): H 8.315 8.315 8.874 -0.559 RESID 17 (D): N 120.182 120.182 122.512 -2.330 RESID 17 (D): HA 3.762 3.762 4.552 -0.790 RESID 17 (D): CA 57.958 57.958 57.545 0.413 RESID 17 (D): CB 38.949 38.949 40.801 -1.852 RESID 17 (D): H 9.106 9.106 8.142 0.964 RESID 18 (D): N 111.686 111.686 117.325 -5.639 RESID 18 (D): HA 4.375 4.375 4.578 -0.203 RESID 18 (D): CA 55.023 55.023 56.079 -1.056 RESID 18 (D): CB 39.763 39.763 40.912 -1.149 RESID 18 (D): H 8.584 8.584 8.733 -0.149 RESID 19 (K): N 118.003 118.003 116.576 1.427 RESID 19 (K): HA 4.436 4.436 4.429 0.007 RESID 19 (K): CA 55.387 55.387 55.717 -0.330 RESID 19 (K): CB 33.867 33.867 33.674 0.193 RESID 19 (K): H 7.333 7.333 7.381 -0.048 RESID 20 (A): N 123.657 123.657 121.586 2.071 RESID 20 (A): HA 4.618 4.618 5.029 -0.411 RESID 20 (A): CA 50.117 50.117 50.880 -0.763 RESID 20 (A): CB 18.235 18.235 18.856 -0.621 RESID 20 (A): H 7.560 7.560 8.215 -0.655 RESID 21 (P): HA 4.424 4.424 4.258 0.166 RESID 21 (P): CA 66.277 66.277 65.691 0.586 RESID 21 (P): CB 31.508 31.508 31.902 -0.394 RESID 22 (E): N 122.557 122.557 118.119 4.438 RESID 22 (E): HA 4.012 4.012 4.177 -0.165 RESID 22 (E): CA 59.624 59.624 59.119 0.505 RESID 22 (E): CB 28.480 28.480 29.001 -0.521 RESID 22 (E): H 9.855 9.855 8.115 1.740 RESID 23 (T): N 122.201 122.201 117.406 4.795 RESID 23 (T): HA 3.584 3.584 4.085 -0.501 RESID 23 (T): CA 66.554 66.554 66.766 -0.213 RESID 23 (T): CB 67.614 67.614 68.743 -1.129 RESID 23 (T): H 9.390 9.390 8.804 0.586 RESID 24 (V): N 125.111 125.111 121.349 3.762 RESID 24 (V): HA 3.485 3.485 3.747 -0.262 RESID 24 (V): CA 68.307 68.307 66.623 1.684 RESID 24 (V): CB 30.889 30.889 31.040 -0.151 RESID 24 (V): H 9.359 9.359 8.642 0.717 RESID 25 (K): N 121.050 121.050 120.698 0.352 RESID 25 (K): HA 3.868 3.868 3.950 -0.082 RESID 25 (K): CA 60.239 60.239 59.650 0.589 RESID 25 (K): CB 31.697 31.697 31.939 -0.241 RESID 25 (K): H 7.686 7.686 8.499 -0.813 RESID 26 (N): N 116.337 116.337 117.282 -0.945 RESID 26 (N): HA 4.056 4.056 4.424 -0.368 RESID 26 (N): CA 56.559 56.559 55.891 0.668 RESID 26 (N): CB 40.692 40.692 38.386 2.306 RESID 26 (N): H 7.535 7.535 7.720 -0.185 RESID 27 (F): N 119.858 119.858 121.960 -2.102 RESID 27 (F): HA 4.539 4.539 4.429 0.110 RESID 27 (F): CA 60.933 60.933 61.684 -0.751 RESID 27 (F): CB 39.831 39.831 39.166 0.665 RESID 27 (F): H 7.867 7.867 7.905 -0.038 RESID 28 (L): N 120.761 120.761 119.788 0.973 RESID 28 (L): HA 3.743 3.743 3.920 -0.177 RESID 28 (L): CA 57.868 57.868 58.097 -0.229 RESID 28 (L): CB 41.254 41.254 41.423 -0.169 RESID 28 (L): H 9.377 9.377 8.785 0.592 RESID 29 (D): N 121.607 121.607 119.500 2.107 RESID 29 (D): HA 4.295 4.295 4.313 -0.018 RESID 29 (D): CA 57.829 57.829 57.703 0.126 RESID 29 (D): CB 39.026 39.026 40.408 -1.382 RESID 29 (D): H 8.374 8.374 8.600 -0.226 RESID 30 (Y): N 118.959 118.959 119.603 -0.644 RESID 30 (Y): HA 4.005 4.005 4.164 -0.159 RESID 30 (Y): CA 61.747 61.747 61.413 0.334 RESID 30 (Y): CB 37.739 37.739 37.698 0.041 RESID 30 (Y): H 7.287 7.287 7.535 -0.248 RESID 31 (C): N 116.202 116.202 118.115 -1.913 RESID 31 (C): HA 4.034 4.034 4.233 -0.199 RESID 31 (C): CA 64.403 64.403 63.820 0.583 RESID 31 (C): CB 27.221 27.221 27.345 -0.124 RESID 31 (C): H 8.336 8.336 8.247 0.089 RESID 32 (R): N 121.949 121.949 120.581 1.368 RESID 32 (R): HA 3.862 3.862 4.127 -0.265 RESID 32 (R): CA 59.719 59.719 58.703 1.016 RESID 32 (R): CB 30.374 30.374 30.026 0.348 RESID 32 (R): H 9.077 9.077 8.284 0.793 RESID 33 (E): N 116.667 116.667 116.545 0.122 RESID 33 (E): HA 4.187 4.187 4.353 -0.166 RESID 33 (E): CA 56.448 56.448 56.350 0.098 RESID 33 (E): CB 29.258 29.258 29.997 -0.739 RESID 33 (E): H 7.920 7.920 7.631 0.289 RESID 34 (G): N 107.273 107.273 106.997 0.276 RESID 34 (G): CA 45.398 45.398 45.242 0.156 RESID 34 (G): H 7.533 7.533 7.986 -0.453 RESID 35 (F): N 122.134 122.134 122.141 -0.007 RESID 35 (F): HA 3.665 3.665 4.025 -0.360 RESID 35 (F): CA 61.605 61.605 61.674 -0.069 RESID 35 (F): CB 40.070 40.070 39.330 0.740 RESID 35 (F): H 8.129 8.129 8.331 -0.202 RESID 36 (Y): N 111.250 111.250 114.350 -3.100 RESID 36 (Y): HA 4.324 4.324 4.246 0.078 RESID 36 (Y): CA 57.678 57.678 58.544 -0.866 RESID 36 (Y): CB 37.460 37.460 37.757 -0.297 RESID 36 (Y): H 7.355 7.355 8.297 -0.942 RESID 37 (N): N 121.890 121.890 119.770 2.120 RESID 37 (N): HA 3.825 3.825 4.556 -0.732 RESID 37 (N): CA 54.179 54.179 53.999 0.180 RESID 37 (N): CB 35.855 35.855 38.044 -2.189 RESID 37 (N): H 7.106 7.106 7.514 -0.408 RESID 38 (N): N 121.572 121.572 118.829 2.743 RESID 38 (N): HA 4.048 4.048 4.389 -0.341 RESID 38 (N): CA 54.720 54.720 54.353 0.367 RESID 38 (N): CB 38.538 38.538 37.615 0.923 RESID 38 (N): H 9.235 9.235 8.617 0.618 RESID 39 (T): N 104.540 104.540 107.697 -3.157 RESID 39 (T): HA 5.006 5.006 5.265 -0.259 RESID 39 (T): CA 59.979 59.979 59.999 -0.020 RESID 39 (T): CB 72.789 72.789 71.481 1.308 RESID 39 (T): H 7.328 7.328 7.410 -0.082 RESID 40 (I): N 108.904 108.904 115.319 -6.415 RESID 40 (I): HA 5.669 5.669 5.210 0.459 RESID 40 (I): CA 58.800 58.800 58.344 0.456 RESID 40 (I): CB 39.724 39.724 42.135 -2.411 RESID 40 (I): H 7.943 7.943 8.657 -0.714 RESID 41 (F): N 122.068 122.068 122.640 -0.572 RESID 41 (F): HA 4.960 4.960 4.643 0.317 RESID 41 (F): CA 58.817 58.817 57.539 1.278 RESID 41 (F): CB 37.410 37.410 37.398 0.012 RESID 41 (F): H 8.289 8.289 8.715 -0.426 RESID 42 (H): N 121.477 121.477 118.640 2.837 RESID 42 (H): HA 4.276 4.276 4.403 -0.127 RESID 42 (H): CA 56.598 56.598 56.763 -0.165 RESID 42 (H): CB 31.663 31.663 30.469 1.194 RESID 42 (H): H 7.862 7.862 7.779 0.083 RESID 43 (R): N 123.403 123.403 118.262 5.141 RESID 43 (R): HA 4.616 4.616 4.643 -0.027 RESID 43 (R): CA 55.318 55.318 54.998 0.320 RESID 43 (R): CB 32.275 32.275 33.458 -1.183 RESID 43 (R): H 6.933 6.933 7.154 -0.221 RESID 44 (V): N 129.359 129.359 124.559 4.800 RESID 44 (V): HA 4.140 4.140 4.558 -0.418 RESID 44 (V): CA 62.374 62.374 59.757 2.617 RESID 44 (V): CB 35.191 35.191 35.471 -0.280 RESID 44 (V): H 9.023 9.023 8.017 1.006 RESID 45 (I): N 126.532 126.532 126.094 0.438 RESID 45 (I): HA 4.236 4.236 4.380 -0.144 RESID 45 (I): CA 60.464 60.464 60.022 0.442 RESID 45 (I): CB 39.950 39.950 41.792 -1.842 RESID 45 (I): H 8.243 8.243 8.079 0.164 RESID 46 (N): N 128.015 128.015 127.543 0.472 RESID 46 (N): HA 4.161 4.161 4.628 -0.467 RESID 46 (N): CA 54.341 54.341 54.551 -0.210 RESID 46 (N): CB 36.674 36.674 38.420 -1.746 RESID 46 (N): H 9.127 9.127 8.803 0.324 RESID 47 (G): N 110.314 110.314 108.777 1.537 RESID 47 (G): CA 45.630 45.630 45.480 0.150 RESID 47 (G): H 7.542 7.542 8.914 -1.372 RESID 48 (F): N 116.701 116.701 118.180 -1.479 RESID 48 (F): HA 5.142 5.142 4.866 0.276 RESID 48 (F): CA 57.500 57.500 55.993 1.507 RESID 48 (F): CB 38.328 38.328 41.279 -2.951 RESID 48 (F): H 7.800 7.800 7.657 0.143 RESID 49 (M): N 117.710 117.710 118.621 -0.911 RESID 49 (M): HA 5.027 5.027 4.467 0.560 RESID 49 (M): CA 55.009 55.009 53.714 1.295 RESID 49 (M): CB 35.120 35.120 33.068 2.052 RESID 49 (M): H 8.363 8.363 6.857 1.506 RESID 50 (I): N 110.774 110.774 113.019 -2.245 RESID 50 (I): HA 4.867 4.867 4.908 -0.041 RESID 50 (I): CA 59.735 59.735 59.272 0.463 RESID 50 (I): CB 40.261 40.261 40.719 -0.458 RESID 50 (I): H 7.749 7.749 7.648 0.101 RESID 51 (Q): N 127.997 127.997 125.109 2.888 RESID 51 (Q): HA 5.201 5.201 5.045 0.156 RESID 51 (Q): CA 54.052 54.052 53.788 0.264 RESID 51 (Q): CB 31.684 31.684 32.865 -1.181 RESID 51 (Q): H 9.198 9.198 8.556 0.642 RESID 52 (G): N 111.413 111.413 107.417 3.996 RESID 52 (G): CA 45.293 45.293 44.155 1.138 RESID 52 (G): H 8.037 8.037 8.502 -0.465 RESID 53 (G): N 106.177 106.177 107.697 -1.520 RESID 53 (G): CA 46.077 46.077 45.952 0.125 RESID 53 (G): H 8.334 8.334 8.308 0.026 RESID 54 (G): N 129.939 129.939 106.568 23.371 RESID 54 (G): CA 44.412 44.412 44.708 -0.296 RESID 54 (G): H 9.068 9.068 7.864 1.204 RESID 55 (F): N 121.195 121.195 116.424 4.771 RESID 55 (F): HA 4.887 4.887 5.251 -0.364 RESID 55 (F): CA 56.698 56.698 55.761 0.937 RESID 55 (F): CB 41.846 41.846 42.530 -0.684 RESID 55 (F): H 9.329 9.329 7.333 1.996 RESID 56 (E): N 120.126 120.126 119.730 0.396 RESID 56 (E): HA 4.848 4.848 5.077 -0.229 RESID 56 (E): CA 54.199 54.199 53.424 0.775 RESID 56 (E): CB 29.452 29.452 30.077 -0.625 RESID 56 (E): H 8.531 8.531 8.148 0.383 RESID 57 (P): HA 3.990 3.990 4.321 -0.331 RESID 57 (P): CA 64.863 64.863 64.459 0.404 RESID 57 (P): CB 30.868 30.868 31.650 -0.782 RESID 58 (G): N 113.477 113.477 104.658 8.819 RESID 58 (G): CA 44.366 44.366 44.298 0.068 RESID 58 (G): H 9.454 9.454 8.041 1.413 RESID 59 (M): N 114.007 114.007 116.606 -2.599 RESID 59 (M): HA 3.946 3.946 3.891 0.055 RESID 59 (M): CA 54.650 54.650 55.347 -0.697 RESID 59 (M): CB 25.875 25.875 28.966 -3.091 RESID 59 (M): H 8.027 8.027 7.915 0.112 RESID 60 (K): N 120.420 120.420 120.375 0.045 RESID 60 (K): HA 4.466 4.466 4.420 0.046 RESID 60 (K): CA 54.958 54.958 56.095 -1.137 RESID 60 (K): CB 32.310 32.310 32.593 -0.283 RESID 60 (K): H 6.996 6.996 7.615 -0.619 RESID 61 (Q): N 130.250 130.250 126.575 3.675 RESID 61 (Q): HA 3.386 3.386 4.137 -0.751 RESID 61 (Q): CA 56.779 56.779 56.562 0.216 RESID 61 (Q): CB 28.441 28.441 29.233 -0.792 RESID 61 (Q): H 8.965 8.965 8.803 0.163 RESID 62 (K): N 126.196 126.196 126.564 -0.368 RESID 62 (K): HA 4.130 4.130 4.166 -0.036 RESID 62 (K): CA 56.690 56.690 56.208 0.482 RESID 62 (K): CB 32.772 32.772 33.018 -0.246 RESID 62 (K): H 7.323 7.323 7.589 -0.266 RESID 63 (A): N 127.588 127.588 123.956 3.632 RESID 63 (A): HA 4.284 4.284 4.535 -0.251 RESID 63 (A): CA 52.645 52.645 51.626 1.019 RESID 63 (A): CB 18.373 18.373 17.525 0.848 RESID 63 (A): H 8.458 8.458 8.763 -0.305 RESID 64 (T): N 111.370 111.370 114.322 -2.952 RESID 64 (T): HA 4.550 4.550 4.319 0.231 RESID 64 (T): CA 60.554 60.554 62.496 -1.942 RESID 64 (T): CB 71.700 71.700 68.815 2.885 RESID 64 (T): H 8.122 8.122 7.867 0.255 RESID 65 (K): N 118.451 118.451 126.433 -7.982 RESID 65 (K): HA 4.419 4.419 4.469 -0.050 RESID 65 (K): CA 55.346 55.346 54.806 0.540 RESID 65 (K): CB 32.482 32.482 35.499 -3.017 RESID 65 (K): H 7.879 7.879 8.539 -0.660 RESID 66 (E): N 118.805 118.805 118.787 0.018 RESID 66 (E): HA 4.157 4.157 4.107 0.050 RESID 66 (E): CA 55.882 55.882 56.458 -0.576 RESID 66 (E): CB 28.350 28.350 28.052 0.298 RESID 66 (E): H 7.872 7.872 8.587 -0.715 RESID 67 (P): HA 4.854 4.854 4.454 0.400 RESID 67 (P): CA 62.155 62.155 63.517 -1.363 RESID 67 (P): CB 32.690 32.690 32.074 0.616 RESID 68 (I): N 112.686 112.686 124.358 -11.672 RESID 68 (I): HA 4.437 4.437 4.469 -0.032 RESID 68 (I): CA 58.971 58.971 59.848 -0.877 RESID 68 (I): CB 41.525 41.525 40.272 1.253 RESID 68 (I): H 8.235 8.235 8.528 -0.293 RESID 69 (K): N 121.199 121.199 121.677 -0.478 RESID 69 (K): HA 3.941 3.941 4.707 -0.766 RESID 69 (K): CA 55.060 55.060 54.359 0.701 RESID 69 (K): CB 32.140 32.140 32.963 -0.823 RESID 69 (K): H 7.849 7.849 8.245 -0.396 RESID 70 (N): N 126.585 126.585 119.760 6.825 RESID 70 (N): HA 4.222 4.222 4.715 -0.493 RESID 70 (N): CA 53.328 53.328 53.834 -0.506 RESID 70 (N): CB 37.137 37.137 38.421 -1.284 RESID 70 (N): H 10.816 10.816 8.995 1.821 RESID 71 (E): N 126.223 126.223 125.136 1.087 RESID 71 (E): HA 4.653 4.653 4.667 -0.014 RESID 71 (E): CA 55.597 55.597 56.453 -0.856 RESID 71 (E): CB 29.780 29.780 29.607 0.173 RESID 71 (E): H 8.202 8.202 8.913 -0.711 RESID 72 (A): N 120.736 120.736 122.735 -1.999 RESID 72 (A): HA 4.232 4.232 4.218 0.014 RESID 72 (A): CA 55.120 55.120 54.673 0.447 RESID 72 (A): CB 18.506 18.506 19.223 -0.717 RESID 72 (A): H 9.149 9.149 8.178 0.971 RESID 73 (N): N 114.744 114.744 116.702 -1.958 RESID 73 (N): HA 3.181 3.181 2.628 0.553 RESID 73 (N): CA 52.331 52.331 53.521 -1.190 RESID 73 (N): CB 34.676 34.676 36.417 -1.741 RESID 73 (N): H 7.892 7.892 8.341 -0.449 RESID 74 (N): N 119.796 119.796 117.749 2.047 RESID 74 (N): HA 4.379 4.379 4.508 -0.129 RESID 74 (N): CA 52.767 52.767 53.031 -0.264 RESID 74 (N): CB 38.415 38.415 38.218 0.197 RESID 74 (N): H 8.408 8.408 7.377 1.031 RESID 75 (G): N 108.891 108.891 107.906 0.985 RESID 75 (G): CA 45.627 45.627 45.424 0.203 RESID 75 (G): H 7.971 7.971 7.721 0.250 RESID 76 (L): N 120.602 120.602 120.202 0.400 RESID 76 (L): HA 4.311 4.311 4.294 0.017 RESID 76 (L): CA 54.599 54.599 54.884 -0.285 RESID 76 (L): CB 41.088 41.088 42.658 -1.570 RESID 76 (L): H 7.734 7.734 8.016 -0.282 RESID 77 (K): N 121.982 121.982 118.840 3.142 RESID 77 (K): HA 4.450 4.450 4.792 -0.342 RESID 77 (K): CA 55.001 55.001 55.177 -0.176 RESID 77 (K): CB 34.700 34.700 34.988 -0.288 RESID 77 (K): H 8.161 8.161 8.253 -0.092 RESID 78 (N): N 124.764 124.764 124.602 0.162 RESID 78 (N): HA 4.667 4.667 5.024 -0.357 RESID 78 (N): CA 54.314 54.314 53.003 1.311 RESID 78 (N): CB 37.130 37.130 38.262 -1.132 RESID 78 (N): H 9.564 9.564 9.474 0.090 RESID 79 (T): N 114.955 114.955 113.418 1.537 RESID 79 (T): HA 4.263 4.263 4.812 -0.549 RESID 79 (T): CA 60.774 60.774 60.361 0.413 RESID 79 (T): CB 70.347 70.347 70.539 -0.192 RESID 79 (T): H 8.190 8.190 7.842 0.348 RESID 80 (R): N 124.080 124.080 122.680 1.400 RESID 80 (R): HA 3.203 3.203 4.109 -0.906 RESID 80 (R): CA 58.487 58.487 55.931 2.556 RESID 80 (R): CB 28.909 28.909 28.703 0.206 RESID 80 (R): H 9.203 9.203 8.424 0.779 RESID 81 (G): N 115.741 115.741 113.664 2.077 RESID 81 (G): CA 45.071 45.071 45.373 -0.302 RESID 81 (G): H 8.976 8.976 9.287 -0.311 RESID 82 (T): N 110.362 110.362 111.953 -1.591 RESID 82 (T): HA 4.623 4.623 4.605 0.018 RESID 82 (T): CA 61.694 61.694 59.853 1.841 RESID 82 (T): CB 72.230 72.230 71.296 0.934 RESID 82 (T): H 8.070 8.070 7.692 0.378 RESID 83 (L): N 121.341 121.341 123.034 -1.693 RESID 83 (L): HA 5.219 5.219 5.376 -0.157 RESID 83 (L): CA 54.350 54.350 53.888 0.462 RESID 83 (L): CB 43.519 43.519 45.624 -2.105 RESID 83 (L): H 7.918 7.918 8.429 -0.511 RESID 84 (A): N 121.663 121.663 124.023 -2.360 RESID 84 (A): HA 5.517 5.517 5.259 0.258 RESID 84 (A): CA 49.069 49.069 49.669 -0.600 RESID 84 (A): CB 23.985 23.985 22.577 1.408 RESID 84 (A): H 8.053 8.053 8.006 0.047 RESID 85 (M): N 115.338 115.338 119.673 -4.335 RESID 85 (M): HA 5.241 5.241 4.707 0.534 RESID 85 (M): CA 52.707 52.707 55.501 -2.794 RESID 85 (M): CB 29.801 29.801 33.772 -3.971 RESID 85 (M): H 7.539 7.539 8.009 -0.470 RESID 86 (A): N 126.558 126.558 125.856 0.702 RESID 86 (A): HA 4.683 4.683 4.947 -0.264 RESID 86 (A): CA 51.207 51.207 50.921 0.286 RESID 86 (A): CB 19.416 19.416 21.064 -1.648 RESID 86 (A): H 8.287 8.287 8.762 -0.475 RESID 87 (R): N 113.623 113.623 119.114 -5.491 RESID 87 (R): HA 4.634 4.634 4.809 -0.175 RESID 87 (R): CA 55.768 55.768 55.259 0.509 RESID 87 (R): CB 29.722 29.722 32.285 -2.563 RESID 87 (R): H 8.031 8.031 8.597 -0.566 RESID 88 (T): N 111.627 111.627 115.775 -4.148 RESID 88 (T): HA 4.624 4.624 4.233 0.391 RESID 88 (T): CA 60.554 60.554 65.126 -4.572 RESID 88 (T): CB 68.430 68.430 69.210 -0.780 RESID 88 (T): H 7.892 7.892 8.504 -0.612 RESID 89 (Q): N 117.361 117.361 117.872 -0.511 RESID 89 (Q): HA 3.851 3.851 4.400 -0.549 RESID 89 (Q): CA 58.911 58.911 56.881 2.030 RESID 89 (Q): CB 28.370 28.370 29.876 -1.506 RESID 89 (Q): H 8.188 8.188 8.055 0.133 RESID 90 (A): N 122.998 122.998 124.809 -1.811 RESID 90 (A): HA 4.345 4.345 4.638 -0.293 RESID 90 (A): CA 49.726 49.726 50.520 -0.794 RESID 90 (A): CB 17.174 17.174 17.947 -0.773 RESID 90 (A): H 7.962 7.962 8.191 -0.229 RESID 91 (P): HA 3.468 3.468 3.906 -0.438 RESID 91 (P): CA 65.437 65.437 64.370 1.067 RESID 91 (P): CB 29.969 29.969 31.327 -1.358 RESID 92 (H): N 118.470 118.470 113.901 4.569 RESID 92 (H): HA 4.824 4.824 4.982 -0.158 RESID 92 (H): CA 54.201 54.201 55.048 -0.847 RESID 92 (H): CB 28.309 28.309 29.105 -0.796 RESID 92 (H): H 7.977 7.977 8.000 -0.023 RESID 93 (S): N 108.425 108.425 115.009 -6.584 RESID 93 (S): HA 4.380 4.380 4.625 -0.244 RESID 93 (S): CA 57.696 57.696 57.927 -0.231 RESID 93 (S): CB 65.924 65.924 63.815 2.109 RESID 93 (S): H 6.374 6.374 7.716 -1.342 RESID 94 (A): N 130.109 130.109 125.769 4.340 RESID 94 (A): HA 4.276 4.276 5.063 -0.787 RESID 94 (A): CA 54.173 54.173 51.017 3.156 RESID 94 (A): CB 20.366 20.366 20.273 0.094 RESID 94 (A): H 8.543 8.543 7.351 1.192 RESID 95 (T): N 110.794 110.794 117.249 -6.455 RESID 95 (T): HA 4.722 4.722 4.449 0.273 RESID 95 (T): CA 59.725 59.725 63.695 -3.970 RESID 95 (T): CB 70.157 70.157 69.816 0.341 RESID 95 (T): H 8.925 8.925 8.254 0.671 RESID 96 (A): N 121.615 121.615 121.581 0.034 RESID 96 (A): HA 4.427 4.427 4.713 -0.286 RESID 96 (A): CA 51.536 51.536 51.557 -0.021 RESID 96 (A): CB 23.216 23.216 19.919 3.297 RESID 96 (A): H 7.954 7.954 8.283 -0.329 RESID 97 (Q): N 115.548 115.548 120.276 -4.728 RESID 97 (Q): HA 4.629 4.629 4.845 -0.216 RESID 97 (Q): CA 57.388 57.388 57.003 0.385 RESID 97 (Q): CB 30.757 30.757 29.298 1.459 RESID 97 (Q): H 7.866 7.866 8.208 -0.342 RESID 98 (F): N 117.593 117.593 119.398 -1.805 RESID 98 (F): HA 5.788 5.788 5.636 0.152 RESID 98 (F): CA 54.655 54.655 55.572 -0.917 RESID 98 (F): CB 43.225 43.225 43.292 -0.067 RESID 98 (F): H 7.623 7.623 8.416 -0.793 RESID 99 (F): N 116.226 116.226 114.561 1.665 RESID 99 (F): HA 5.732 5.732 5.331 0.401 RESID 99 (F): CA 55.049 55.049 55.408 -0.359 RESID 99 (F): CB 44.020 44.020 42.219 1.801 RESID 99 (F): H 9.518 9.518 8.819 0.699 RESID 100 (I): N 117.687 117.687 120.384 -2.697 RESID 100 (I): HA 4.827 4.827 4.845 -0.018 RESID 100 (I): CA 59.349 59.349 60.072 -0.723 RESID 100 (I): CB 39.669 39.669 39.792 -0.123 RESID 100 (I): H 9.136 9.136 8.822 0.314 RESID 101 (N): N 126.524 126.524 128.481 -1.957 RESID 101 (N): HA 4.459 4.459 4.733 -0.274 RESID 101 (N): CA 55.733 55.733 53.135 2.598 RESID 101 (N): CB 39.926 39.926 38.130 1.796 RESID 101 (N): H 8.877 8.877 9.258 -0.381 RESID 102 (V): N 117.660 117.660 119.806 -2.146 RESID 102 (V): HA 4.411 4.411 4.003 0.408 RESID 102 (V): CA 61.907 61.907 63.408 -1.501 RESID 102 (V): CB 30.370 30.370 31.915 -1.545 RESID 102 (V): H 7.700 7.700 7.731 -0.031 RESID 103 (V): N 116.637 116.637 111.815 4.822 RESID 103 (V): HA 4.353 4.353 4.496 -0.143 RESID 103 (V): CA 59.659 59.659 58.788 0.871 RESID 103 (V): CB 35.510 35.510 35.011 0.499 RESID 103 (V): H 7.753 7.753 6.937 0.816 RESID 104 (D): N 118.510 118.510 121.508 -2.998 RESID 104 (D): HA 4.255 4.255 4.543 -0.287 RESID 104 (D): CA 55.500 55.500 55.199 0.301 RESID 104 (D): CB 39.088 39.088 41.333 -2.245 RESID 104 (D): H 8.171 8.171 8.497 -0.326 RESID 105 (N): N 128.132 128.132 126.151 1.981 RESID 105 (N): HA 5.079 5.079 4.705 0.374 RESID 105 (N): CA 51.529 51.529 52.039 -0.510 RESID 105 (N): CB 39.135 39.135 38.640 0.495 RESID 105 (N): H 8.352 8.352 8.734 -0.382 RESID 106 (D): N 121.636 121.636 122.153 -0.517 RESID 106 (D): HA 4.271 4.271 4.323 -0.052 RESID 106 (D): CA 56.787 56.787 57.252 -0.465 RESID 106 (D): CB 39.805 39.805 40.995 -1.190 RESID 106 (D): H 8.203 8.203 8.429 -0.226 RESID 107 (F): N 114.525 114.525 114.180 0.345 RESID 107 (F): HA 4.498 4.498 4.389 0.109 RESID 107 (F): CA 57.395 57.395 58.634 -1.239 RESID 107 (F): CB 36.780 36.780 38.200 -1.419 RESID 107 (F): H 7.388 7.388 7.804 -0.416 RESID 108 (L): N 121.576 121.576 118.503 3.073 RESID 108 (L): HA 4.466 4.466 4.530 -0.064 RESID 108 (L): CA 54.478 54.478 55.146 -0.668 RESID 108 (L): CB 42.099 42.099 41.452 0.647 RESID 108 (L): H 7.163 7.163 7.482 -0.319 RESID 109 (N): N 116.121 116.121 118.059 -1.938 RESID 109 (N): HA 5.149 5.149 4.913 0.236 RESID 109 (N): CA 52.970 52.970 53.288 -0.319 RESID 109 (N): CB 38.119 38.119 39.157 -1.038 RESID 109 (N): H 7.312 7.312 7.603 -0.291 RESID 110 (F): N 124.182 124.182 120.312 3.870 RESID 110 (F): HA 4.252 4.252 4.745 -0.493 RESID 110 (F): CA 59.055 59.055 59.465 -0.410 RESID 110 (F): CB 39.793 39.793 40.279 -0.486 RESID 110 (F): H 8.825 8.825 8.874 -0.049 RESID 111 (S): N 122.136 122.136 119.536 2.600 RESID 111 (S): HA 4.179 4.179 4.352 -0.173 RESID 111 (S): CA 57.521 57.521 58.219 -0.698 RESID 111 (S): CB 64.617 64.617 64.394 0.223 RESID 111 (S): H 9.456 9.456 7.936 1.520 RESID 112 (G): N 110.435 110.435 108.568 1.867 RESID 112 (G): CA 45.378 45.378 44.722 0.656 RESID 112 (G): H 5.514 5.514 6.502 -0.988 RESID 113 (E): N 118.926 118.926 117.122 1.804 RESID 113 (E): HA 2.647 2.647 3.630 -0.983 RESID 113 (E): CA 54.970 54.970 57.042 -2.072 RESID 113 (E): CB 26.663 26.663 29.259 -2.596 RESID 113 (E): H 7.862 7.862 8.151 -0.289 RESID 114 (S): N 119.323 119.323 113.806 5.517 RESID 114 (S): HA 4.625 4.625 4.777 -0.152 RESID 114 (S): CA 56.279 56.279 57.337 -1.058 RESID 114 (S): H 7.621 7.621 7.880 -0.259 RESID 115 (L): N 122.373 122.373 126.951 -4.578 RESID 115 (L): HA 4.117 4.117 3.941 0.176 RESID 115 (L): CA 58.960 58.960 57.320 1.640 RESID 115 (L): CB 41.125 41.125 41.796 -0.671 RESID 115 (L): H 8.745 8.745 8.983 -0.238 RESID 116 (Q): N 114.490 114.490 116.977 -2.487 RESID 116 (Q): HA 4.262 4.262 4.289 -0.027 RESID 116 (Q): CA 57.127 57.127 57.013 0.114 RESID 116 (Q): CB 28.197 28.197 28.379 -0.182 RESID 116 (Q): H 8.292 8.292 8.259 0.033 RESID 117 (G): N 109.729 109.729 108.865 0.864 RESID 117 (G): CA 45.541 45.541 44.937 0.604 RESID 117 (G): H 7.832 7.832 8.260 -0.428 RESID 118 (W): N 123.807 123.807 123.806 0.001 RESID 118 (W): HA 4.314 4.314 4.821 -0.507 RESID 118 (W): CA 62.294 62.294 54.666 7.628 RESID 118 (W): CB 30.167 30.167 28.138 2.029 RESID 118 (W): H 7.801 7.801 7.737 0.064 RESID 119 (G): N 124.815 124.815 111.642 13.173 RESID 119 (G): CA 45.319 45.319 44.856 0.463 RESID 119 (G): H 7.438 7.438 8.392 -0.954 RESID 120 (Y): N 119.720 119.720 118.903 0.817 RESID 120 (Y): HA 5.202 5.202 5.061 0.141 RESID 120 (Y): CA 57.319 57.319 57.094 0.225 RESID 120 (Y): CB 39.739 39.739 41.769 -2.030 RESID 120 (Y): H 8.281 8.281 8.574 -0.293 RESID 121 (C): N 126.117 126.117 122.721 3.396 RESID 121 (C): HA 4.239 4.239 4.661 -0.422 RESID 121 (C): CA 59.697 59.697 58.461 1.236 RESID 121 (C): CB 28.010 28.010 29.187 -1.177 RESID 121 (C): H 9.818 9.818 8.998 0.820 RESID 122 (V): N 106.168 106.168 129.377 -23.209 RESID 122 (V): HA 4.563 4.563 4.158 0.405 RESID 122 (V): CA 62.650 62.650 63.278 -0.628 RESID 122 (V): CB 31.479 31.479 31.251 0.228 RESID 122 (V): H 9.382 9.382 8.970 0.412 RESID 123 (F): N 118.398 118.398 125.058 -6.660 RESID 123 (F): HA 4.861 4.861 4.597 0.264 RESID 123 (F): CA 54.939 54.939 57.919 -2.980 RESID 123 (F): CB 41.640 41.640 39.495 2.145 RESID 123 (F): H 7.842 7.842 7.920 -0.078 RESID 124 (A): N 124.412 124.412 118.524 5.888 RESID 124 (A): HA 3.650 3.650 3.680 -0.030 RESID 124 (A): CA 50.759 50.759 50.577 0.182 RESID 124 (A): CB 22.635 22.635 20.674 1.962 RESID 124 (A): H 7.327 7.327 7.126 0.201 RESID 125 (E): N 115.272 115.272 117.293 -2.021 RESID 125 (E): HA 4.771 4.771 4.625 0.146 RESID 125 (E): CA 54.651 54.651 54.301 0.350 RESID 125 (E): CB 32.770 32.770 33.487 -0.717 RESID 125 (E): H 8.223 8.223 8.123 0.100 RESID 126 (V): N 123.948 123.948 121.399 2.549 RESID 126 (V): HA 3.909 3.909 3.981 -0.072 RESID 126 (V): CA 63.265 63.265 63.992 -0.727 RESID 126 (V): CB 31.810 31.810 32.589 -0.779 RESID 126 (V): H 8.786 8.786 8.265 0.521 RESID 127 (V): N 123.644 123.644 128.036 -4.392 RESID 127 (V): HA 4.350 4.350 4.191 0.159 RESID 127 (V): CA 61.494 61.494 63.998 -2.505 RESID 127 (V): CB 32.482 32.482 33.104 -0.622 RESID 127 (V): H 9.096 9.096 8.973 0.123 RESID 128 (D): N 121.165 121.165 119.099 2.066 RESID 128 (D): HA 4.922 4.922 4.810 0.112 RESID 128 (D): CA 54.401 54.401 53.649 0.752 RESID 128 (D): CB 43.049 43.049 44.240 -1.191 RESID 128 (D): H 7.719 7.719 7.734 -0.015 RESID 129 (G): N 110.821 110.821 108.794 2.027 RESID 129 (G): CA 45.761 45.761 45.553 0.208 RESID 129 (G): H 8.276 8.276 8.947 -0.671 RESID 130 (M): N 122.991 122.991 120.566 2.425 RESID 130 (M): HA 4.468 4.468 4.206 0.262 RESID 130 (M): CA 55.953 55.953 57.153 -1.200 RESID 130 (M): CB 28.771 28.771 31.227 -2.456 RESID 130 (M): H 8.945 8.945 8.448 0.497 RESID 131 (D): N 117.183 117.183 118.127 -0.944 RESID 131 (D): HA 4.245 4.245 4.424 -0.179 RESID 131 (D): CA 56.639 56.639 57.238 -0.599 RESID 131 (D): CB 38.678 38.678 40.335 -1.657 RESID 131 (D): H 8.924 8.924 8.721 0.203 RESID 132 (V): N 124.340 124.340 119.250 5.090 RESID 132 (V): HA 3.439 3.439 3.830 -0.391 RESID 132 (V): CA 66.015 66.015 65.442 0.573 RESID 132 (V): CB 30.781 30.781 32.036 -1.255 RESID 132 (V): H 7.222 7.222 7.558 -0.336 RESID 133 (V): N 121.730 121.730 120.738 0.992 RESID 133 (V): HA 3.018 3.018 3.415 -0.397 RESID 133 (V): CA 67.076 67.076 66.855 0.221 RESID 133 (V): CB 30.820 30.820 31.408 -0.588 RESID 133 (V): H 7.367 7.367 8.039 -0.672 RESID 134 (D): N 117.555 117.555 117.524 0.031 RESID 134 (D): HA 4.250 4.250 4.405 -0.155 RESID 134 (D): CA 56.263 56.263 56.666 -0.404 RESID 134 (D): CB 39.812 39.812 41.078 -1.266 RESID 134 (D): H 8.411 8.411 8.285 0.126 RESID 135 (K): N 122.646 122.646 119.126 3.520 RESID 135 (K): HA 4.001 4.001 4.133 -0.132 RESID 135 (K): CA 58.908 58.908 58.742 0.166 RESID 135 (K): CB 32.010 32.010 32.678 -0.668 RESID 135 (K): H 7.418 7.418 7.363 0.055 RESID 136 (I): N 121.613 121.613 118.646 2.967 RESID 136 (I): HA 3.062 3.062 3.512 -0.450 RESID 136 (I): CA 65.307 65.307 64.789 0.518 RESID 136 (I): CB 37.299 37.299 37.759 -0.460 RESID 136 (I): H 8.075 8.075 8.183 -0.108 RESID 137 (K): N 113.499 113.499 115.874 -2.375 RESID 137 (K): HA 3.744 3.744 4.162 -0.418 RESID 137 (K): CA 57.888 57.888 57.686 0.202 RESID 137 (K): CB 31.355 31.355 32.204 -0.849 RESID 137 (K): H 7.976 7.976 7.518 0.458 RESID 138 (G): N 104.829 104.829 107.049 -2.220 RESID 138 (G): CA 44.181 44.181 45.111 -0.930 RESID 138 (G): H 6.858 6.858 7.644 -0.786 RESID 139 (V): N 116.189 116.189 117.601 -1.412 RESID 139 (V): HA 4.083 4.083 4.019 0.064 RESID 139 (V): CA 61.744 61.744 64.157 -2.413 RESID 139 (V): CB 32.850 32.850 31.845 1.005 RESID 139 (V): H 7.220 7.220 7.734 -0.514 RESID 140 (A): N 123.097 123.097 120.597 2.500 RESID 140 (A): HA 4.282 4.282 4.510 -0.228 RESID 140 (A): CA 52.850 52.850 51.940 0.910 RESID 140 (A): CB 18.372 18.372 20.242 -1.870 RESID 140 (A): H 8.262 8.262 7.853 0.409 RESID 141 (T): N 113.326 113.326 112.367 0.959 RESID 141 (T): HA 4.925 4.925 4.551 0.374 RESID 141 (T): CA 59.382 59.382 60.691 -1.309 RESID 141 (T): CB 73.286 73.286 71.445 1.841 RESID 141 (T): H 8.278 8.278 8.165 0.113 RESID 142 (G): N 107.299 107.299 110.413 -3.114 RESID 142 (G): CA 45.172 45.172 45.688 -0.515 RESID 142 (G): H 8.484 8.484 8.450 0.034 RESID 143 (R): N 120.230 120.230 121.625 -1.395 RESID 143 (R): HA 4.797 4.797 4.210 0.587 RESID 143 (R): CA 55.200 55.200 56.603 -1.403 RESID 143 (R): CB 31.351 31.351 30.794 0.557 RESID 143 (R): H 8.185 8.185 8.209 -0.024 RESID 144 (S): N 119.429 119.429 119.398 0.031 RESID 144 (S): HA 4.466 4.466 4.637 -0.171 RESID 144 (S): CA 56.856 56.856 57.213 -0.357 RESID 144 (S): CB 63.174 63.174 65.464 -2.290 RESID 144 (S): H 8.427 8.427 8.600 -0.173 RESID 145 (G): N 117.736 117.736 107.972 9.764 RESID 145 (G): CA 46.686 46.686 46.351 0.335 RESID 145 (G): H 8.902 8.902 8.857 0.045 RESID 146 (M): N 125.723 125.723 119.020 6.703 RESID 146 (M): HA 4.315 4.315 4.484 -0.169 RESID 146 (M): CA 55.431 55.431 55.862 -0.431 RESID 146 (M): H 8.827 8.827 7.542 1.285 RESID 147 (H): N 121.581 121.581 117.201 4.380 RESID 147 (H): HA 4.424 4.424 4.852 -0.428 RESID 147 (H): CA 56.075 56.075 55.279 0.796 RESID 147 (H): CB 31.593 31.593 32.354 -0.761 RESID 147 (H): H 8.010 8.010 8.121 -0.111 RESID 148 (Q): N 121.305 121.305 125.134 -3.829 RESID 148 (Q): HA 4.470 4.470 4.448 0.022 RESID 148 (Q): CA 54.464 54.464 55.802 -1.338 RESID 148 (Q): CB 31.691 31.691 30.112 1.579 RESID 148 (Q): H 8.681 8.681 8.617 0.064 RESID 149 (D): N 117.085 117.085 117.338 -0.253 RESID 149 (D): CB 39.479 39.479 39.734 -0.255 RESID 149 (D): H 8.635 8.635 8.696 -0.061 RESID 150 (V): N 120.313 120.313 111.888 8.425 RESID 150 (V): HA 4.379 4.379 4.673 -0.294 RESID 150 (V): CA 59.168 59.168 58.170 0.998 RESID 150 (V): CB 33.080 33.080 33.856 -0.776 RESID 150 (V): H 8.470 8.470 7.549 0.921 RESID 151 (P): HA 4.414 4.414 4.591 -0.177 RESID 151 (P): CA 63.936 63.936 62.856 1.080 RESID 151 (P): CB 32.176 32.176 32.684 -0.508 RESID 152 (K): N 125.675 125.675 120.453 5.222 RESID 152 (K): HA 3.871 3.871 4.238 -0.367 RESID 152 (K): CA 58.601 58.601 57.197 1.404 RESID 152 (K): CB 31.785 31.785 32.454 -0.669 RESID 152 (K): H 8.169 8.169 8.534 -0.365 RESID 153 (E): N 119.081 119.081 121.276 -2.195 RESID 153 (E): HA 4.395 4.395 4.333 0.062 RESID 153 (E): CA 54.216 54.216 55.385 -1.169 RESID 153 (E): CB 30.738 30.738 30.669 0.069 RESID 153 (E): H 7.960 7.960 8.077 -0.117 RESID 154 (D): N 121.884 121.884 121.444 0.440 RESID 154 (D): HA 4.232 4.232 4.585 -0.353 RESID 154 (D): CA 56.100 56.100 53.566 2.534 RESID 154 (D): CB 40.540 40.540 40.702 -0.162 RESID 154 (D): H 8.149 8.149 8.618 -0.469 RESID 155 (V): N 129.777 129.777 125.746 4.031 RESID 155 (V): HA 4.439 4.439 4.340 0.099 RESID 155 (V): CA 62.311 62.311 62.013 0.298 RESID 155 (V): CB 31.469 31.469 31.689 -0.220 RESID 155 (V): H 10.043 10.043 8.598 1.445 RESID 156 (I): N 125.807 125.807 123.423 2.384 RESID 156 (I): HA 4.412 4.412 5.311 -0.899 RESID 156 (I): CA 60.685 60.685 58.601 2.084 RESID 156 (I): CB 42.914 42.914 42.483 0.431 RESID 156 (I): H 8.252 8.252 9.169 -0.917 RESID 157 (I): N 126.581 126.581 126.997 -0.416 RESID 157 (I): HA 3.679 3.679 4.187 -0.508 RESID 157 (I): CA 62.505 62.505 61.995 0.510 RESID 157 (I): CB 36.372 36.372 36.444 -0.072 RESID 157 (I): H 9.168 9.168 9.169 -0.001 RESID 158 (E): N 130.185 130.185 128.832 1.353 RESID 158 (E): HA 4.040 4.040 4.226 -0.186 RESID 158 (E): CA 58.906 58.906 58.760 0.146 RESID 158 (E): CB 29.998 29.998 30.648 -0.650 RESID 158 (E): H 8.910 8.910 8.642 0.268 RESID 159 (S): N 108.037 108.037 111.717 -3.680 RESID 159 (S): HA 4.399 4.399 4.725 -0.326 RESID 159 (S): CA 57.505 57.505 57.008 0.497 RESID 159 (S): CB 64.403 64.403 64.658 -0.255 RESID 159 (S): H 7.772 7.772 8.334 -0.562 RESID 160 (V): N 119.790 119.790 121.435 -1.645 RESID 160 (V): HA 5.175 5.175 5.414 -0.239 RESID 160 (V): CA 60.565 60.565 61.246 -0.681 RESID 160 (V): CB 35.015 35.015 35.961 -0.946 RESID 160 (V): H 7.681 7.681 8.581 -0.900 RESID 161 (T): N 122.628 122.628 121.820 0.808 RESID 161 (T): HA 4.662 4.662 4.769 -0.107 RESID 161 (T): CA 61.452 61.452 61.113 0.339 RESID 161 (T): CB 70.781 70.781 71.739 -0.958 RESID 161 (T): H 8.817 8.817 9.234 -0.417 RESID 162 (V): N 129.304 129.304 127.930 1.374 RESID 162 (V): HA 4.487 4.487 4.343 0.144 RESID 162 (V): CA 61.757 61.757 62.522 -0.765 RESID 162 (V): CB 32.482 32.482 32.500 -0.018 RESID 162 (V): H 9.075 9.075 8.727 0.348 RESID 163 (S): N 123.979 123.979 123.524 0.455 RESID 163 (S): HA 4.601 4.601 4.727 -0.126 RESID 163 (S): CA 57.521 57.521 56.431 1.090 RESID 163 (S): CB 64.409 64.409 64.638 -0.229 RESID 163 (S): H 8.727 8.727 8.687 0.040 N HA C CA CB H RESID 3 (T): -2.937 0.189 ----- -0.902 0.905 -0.218 RESID 4 (F): -1.220 -0.190 ----- -0.981 -1.117 0.348 RESID 5 (H): 1.079 0.410 ----- -1.366 -3.675 -0.292 RESID 6 (T): 0.141 1.144 ----- 1.740 1.304 -0.305 RESID 7 (N): 0.068 0.038 ----- -0.170 -3.106 0.602 RESID 8 (H): 5.080 -0.321 ----- 1.013 0.989 1.461 RESID 9 (G): 1.098 ----- ----- -1.284 ----- -0.453 RESID 10 (D): 1.465 0.819 ----- -0.882 0.191 0.429 RESID 11 (I): -2.896 -0.321 ----- 1.195 -0.695 0.011 RESID 12 (V): 4.871 -0.255 ----- 1.661 -2.724 -0.009 RESID 13 (I): 1.562 -0.163 ----- 0.357 0.102 0.527 RESID 14 (K): -0.069 0.178 ----- -0.037 1.026 -0.078 RESID 15 (T): -4.099 -0.054 ----- -1.052 -0.174 -0.017 RESID 16 (F): -1.333 0.545 ----- -1.528 -0.569 -0.559 RESID 17 (D): -2.330 -0.790 ----- 0.413 -1.852 0.964 RESID 18 (D): -5.639 -0.203 ----- -1.056 -1.149 -0.149 RESID 19 (K): 1.427 0.007 ----- -0.330 0.193 -0.048 RESID 20 (A): 2.071 -0.411 ----- -0.763 -0.621 -0.655 RESID 21 (P): ----- 0.166 ----- 0.586 -0.394 ----- RESID 22 (E): 4.438 -0.165 ----- 0.505 -0.521 1.740 RESID 23 (T): 4.795 -0.501 ----- -0.213 -1.129 0.586 RESID 24 (V): 3.762 -0.262 ----- 1.684 -0.151 0.717 RESID 25 (K): 0.352 -0.082 ----- 0.589 -0.241 -0.813 RESID 26 (N): -0.945 -0.368 ----- 0.668 2.306 -0.185 RESID 27 (F): -2.102 0.110 ----- -0.751 0.665 -0.038 RESID 28 (L): 0.973 -0.177 ----- -0.229 -0.169 0.592 RESID 29 (D): 2.107 -0.018 ----- 0.126 -1.382 -0.226 RESID 30 (Y): -0.644 -0.159 ----- 0.334 0.041 -0.248 RESID 31 (C): -1.913 -0.199 ----- 0.583 -0.124 0.089 RESID 32 (R): 1.368 -0.265 ----- 1.016 0.348 0.793 RESID 33 (E): 0.122 -0.166 ----- 0.098 -0.739 0.289 RESID 34 (G): 0.276 ----- ----- 0.156 ----- -0.453 RESID 35 (F): -0.007 -0.360 ----- -0.069 0.740 -0.202 RESID 36 (Y): -3.100 0.078 ----- -0.866 -0.297 -0.942 RESID 37 (N): 2.120 -0.732 ----- 0.180 -2.189 -0.408 RESID 38 (N): 2.743 -0.341 ----- 0.367 0.923 0.618 RESID 39 (T): -3.157 -0.259 ----- -0.020 1.308 -0.082 RESID 40 (I): -6.415 0.459 ----- 0.456 -2.411 -0.714 RESID 41 (F): -0.572 0.317 ----- 1.278 0.012 -0.426 RESID 42 (H): 2.837 -0.127 ----- -0.165 1.194 0.083 RESID 43 (R): 5.141 -0.027 ----- 0.320 -1.183 -0.221 RESID 44 (V): 4.800 -0.418 ----- 2.617 -0.280 1.006 RESID 45 (I): 0.438 -0.144 ----- 0.442 -1.842 0.164 RESID 46 (N): 0.472 -0.467 ----- -0.210 -1.746 0.324 RESID 47 (G): 1.537 ----- ----- 0.150 ----- -1.372 RESID 48 (F): -1.479 0.276 ----- 1.507 -2.951 0.143 RESID 49 (M): -0.911 0.560 ----- 1.295 2.052 1.506 RESID 50 (I): -2.245 -0.041 ----- 0.463 -0.458 0.101 RESID 51 (Q): 2.888 0.156 ----- 0.264 -1.181 0.642 RESID 52 (G): 3.996 ----- ----- 1.138 ----- -0.465 RESID 53 (G): -1.520 ----- ----- 0.125 ----- 0.026 RESID 54 (G): 23.371 ----- ----- -0.296 ----- 1.204 RESID 55 (F): 4.771 -0.364 ----- 0.937 -0.684 1.996 RESID 56 (E): 0.396 -0.229 ----- 0.775 -0.625 0.383 RESID 57 (P): ----- -0.331 ----- 0.404 -0.782 ----- RESID 58 (G): 8.819 ----- ----- 0.068 ----- 1.413 RESID 59 (M): -2.599 0.055 ----- -0.697 -3.091 0.112 RESID 60 (K): 0.045 0.046 ----- -1.137 -0.283 -0.619 RESID 61 (Q): 3.675 -0.751 ----- 0.216 -0.792 0.163 RESID 62 (K): -0.368 -0.036 ----- 0.482 -0.246 -0.266 RESID 63 (A): 3.632 -0.251 ----- 1.019 0.848 -0.305 RESID 64 (T): -2.952 0.231 ----- -1.942 2.885 0.255 RESID 65 (K): -7.982 -0.050 ----- 0.540 -3.017 -0.660 RESID 66 (E): 0.018 0.050 ----- -0.576 0.298 -0.715 RESID 67 (P): ----- 0.400 ----- -1.363 0.616 ----- RESID 68 (I): -11.672 -0.032 ----- -0.877 1.253 -0.293 RESID 69 (K): -0.478 -0.766 ----- 0.701 -0.823 -0.396 RESID 70 (N): 6.825 -0.493 ----- -0.506 -1.284 1.821 RESID 71 (E): 1.087 -0.014 ----- -0.856 0.173 -0.711 RESID 72 (A): -1.999 0.014 ----- 0.447 -0.717 0.971 RESID 73 (N): -1.958 0.553 ----- -1.190 -1.741 -0.449 RESID 74 (N): 2.047 -0.129 ----- -0.264 0.197 1.031 RESID 75 (G): 0.985 ----- ----- 0.203 ----- 0.250 RESID 76 (L): 0.400 0.017 ----- -0.285 -1.570 -0.282 RESID 77 (K): 3.142 -0.342 ----- -0.176 -0.288 -0.092 RESID 78 (N): 0.162 -0.357 ----- 1.311 -1.132 0.090 RESID 79 (T): 1.537 -0.549 ----- 0.413 -0.192 0.348 RESID 80 (R): 1.400 -0.906 ----- 2.556 0.206 0.779 RESID 81 (G): 2.077 ----- ----- -0.302 ----- -0.311 RESID 82 (T): -1.591 0.018 ----- 1.841 0.934 0.378 RESID 83 (L): -1.693 -0.157 ----- 0.462 -2.105 -0.511 RESID 84 (A): -2.360 0.258 ----- -0.600 1.408 0.047 RESID 85 (M): -4.335 0.534 ----- -2.794 -3.971 -0.470 RESID 86 (A): 0.702 -0.264 ----- 0.286 -1.648 -0.475 RESID 87 (R): -5.491 -0.175 ----- 0.509 -2.563 -0.566 RESID 88 (T): -4.148 0.391 ----- -4.572 -0.780 -0.612 RESID 89 (Q): -0.511 -0.549 ----- 2.030 -1.506 0.133 RESID 90 (A): -1.811 -0.293 ----- -0.794 -0.773 -0.229 RESID 91 (P): ----- -0.438 ----- 1.067 -1.358 ----- RESID 92 (H): 4.569 -0.158 ----- -0.847 -0.796 -0.023 RESID 93 (S): -6.584 -0.244 ----- -0.231 2.109 -1.342 RESID 94 (A): 4.340 -0.787 ----- 3.156 0.094 1.192 RESID 95 (T): -6.455 0.273 ----- -3.970 0.341 0.671 RESID 96 (A): 0.034 -0.286 ----- -0.021 3.297 -0.329 RESID 97 (Q): -4.728 -0.216 ----- 0.385 1.459 -0.342 RESID 98 (F): -1.805 0.152 ----- -0.917 -0.067 -0.793 RESID 99 (F): 1.665 0.401 ----- -0.359 1.801 0.699 RESID 100 (I): -2.697 -0.018 ----- -0.723 -0.123 0.314 RESID 101 (N): -1.957 -0.274 ----- 2.598 1.796 -0.381 RESID 102 (V): -2.146 0.408 ----- -1.501 -1.545 -0.031 RESID 103 (V): 4.822 -0.143 ----- 0.871 0.499 0.816 RESID 104 (D): -2.998 -0.287 ----- 0.301 -2.245 -0.326 RESID 105 (N): 1.981 0.374 ----- -0.510 0.495 -0.382 RESID 106 (D): -0.517 -0.052 ----- -0.465 -1.190 -0.226 RESID 107 (F): 0.345 0.109 ----- -1.239 -1.419 -0.416 RESID 108 (L): 3.073 -0.064 ----- -0.668 0.647 -0.319 RESID 109 (N): -1.938 0.236 ----- -0.319 -1.038 -0.291 RESID 110 (F): 3.870 -0.493 ----- -0.410 -0.486 -0.049 RESID 111 (S): 2.600 -0.173 ----- -0.698 0.223 1.520 RESID 112 (G): 1.867 ----- ----- 0.656 ----- -0.988 RESID 113 (E): 1.804 -0.983 ----- -2.072 -2.596 -0.289 RESID 114 (S): 5.517 -0.152 ----- -1.058 ----- -0.259 RESID 115 (L): -4.578 0.176 ----- 1.640 -0.671 -0.238 RESID 116 (Q): -2.487 -0.027 ----- 0.114 -0.182 0.033 RESID 117 (G): 0.864 ----- ----- 0.604 ----- -0.428 RESID 118 (W): 0.001 -0.507 ----- 7.628 2.029 0.064 RESID 119 (G): 13.173 ----- ----- 0.463 ----- -0.954 RESID 120 (Y): 0.817 0.141 ----- 0.225 -2.030 -0.293 RESID 121 (C): 3.396 -0.422 ----- 1.236 -1.177 0.820 RESID 122 (V): -23.209 0.405 ----- -0.628 0.228 0.412 RESID 123 (F): -6.660 0.264 ----- -2.980 2.145 -0.078 RESID 124 (A): 5.888 -0.030 ----- 0.182 1.962 0.201 RESID 125 (E): -2.021 0.146 ----- 0.350 -0.717 0.100 RESID 126 (V): 2.549 -0.072 ----- -0.727 -0.779 0.521 RESID 127 (V): -4.392 0.159 ----- -2.505 -0.622 0.123 RESID 128 (D): 2.066 0.112 ----- 0.752 -1.191 -0.015 RESID 129 (G): 2.027 ----- ----- 0.208 ----- -0.671 RESID 130 (M): 2.425 0.262 ----- -1.200 -2.456 0.497 RESID 131 (D): -0.944 -0.179 ----- -0.599 -1.657 0.203 RESID 132 (V): 5.090 -0.391 ----- 0.573 -1.255 -0.336 RESID 133 (V): 0.992 -0.397 ----- 0.221 -0.588 -0.672 RESID 134 (D): 0.031 -0.155 ----- -0.404 -1.266 0.126 RESID 135 (K): 3.520 -0.132 ----- 0.166 -0.668 0.055 RESID 136 (I): 2.967 -0.450 ----- 0.518 -0.460 -0.108 RESID 137 (K): -2.375 -0.418 ----- 0.202 -0.849 0.458 RESID 138 (G): -2.220 ----- ----- -0.930 ----- -0.786 RESID 139 (V): -1.412 0.064 ----- -2.413 1.005 -0.514 RESID 140 (A): 2.500 -0.228 ----- 0.910 -1.870 0.409 RESID 141 (T): 0.959 0.374 ----- -1.309 1.841 0.113 RESID 142 (G): -3.114 ----- ----- -0.515 ----- 0.034 RESID 143 (R): -1.395 0.587 ----- -1.403 0.557 -0.024 RESID 144 (S): 0.031 -0.171 ----- -0.357 -2.290 -0.173 RESID 145 (G): 9.764 ----- ----- 0.335 ----- 0.045 RESID 146 (M): 6.703 -0.169 ----- -0.431 ----- 1.285 RESID 147 (H): 4.380 -0.428 ----- 0.796 -0.761 -0.111 RESID 148 (Q): -3.829 0.022 ----- -1.338 1.579 0.064 RESID 149 (D): -0.253 ----- ----- ----- -0.255 -0.061 RESID 150 (V): 8.425 -0.294 ----- 0.998 -0.776 0.921 RESID 151 (P): ----- -0.177 ----- 1.080 -0.508 ----- RESID 152 (K): 5.222 -0.367 ----- 1.404 -0.669 -0.365 RESID 153 (E): -2.195 0.062 ----- -1.169 0.069 -0.117 RESID 154 (D): 0.440 -0.353 ----- 2.534 -0.162 -0.469 RESID 155 (V): 4.031 0.099 ----- 0.298 -0.220 1.445 RESID 156 (I): 2.384 -0.899 ----- 2.084 0.431 -0.917 RESID 157 (I): -0.416 -0.508 ----- 0.510 -0.072 -0.001 RESID 158 (E): 1.353 -0.186 ----- 0.146 -0.650 0.268 RESID 159 (S): -3.680 -0.326 ----- 0.497 -0.255 -0.562 RESID 160 (V): -1.645 -0.239 ----- -0.681 -0.946 -0.900 RESID 161 (T): 0.808 -0.107 ----- 0.339 -0.958 -0.417 RESID 162 (V): 1.374 0.144 ----- -0.765 -0.018 0.348 RESID 163 (S): 0.455 -0.126 ----- 1.090 -0.229 0.040 DATA CS_STAT_INFO N RMS: 4.365 ppm Count: 157 Average Difference: -0.427 +/- 4.358 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 161 Average Difference: 0.084 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 161 Average Difference: -0.044 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 144 Average Difference: 0.395 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 157 Average Difference: -0.035 +/- 0.618 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.602 2.174 RESID 2 (V): HA 4.775 4.775 4.734 0.041 RESID 2 (V): CA 61.024 61.024 60.857 0.167 RESID 2 (V): CB 35.131 35.131 34.549 0.582 RESID 2 (V): H 8.961 8.961 8.979 -0.018 RESID 3 (T): N 121.749 121.749 124.260 -2.511 RESID 3 (T): HA 5.053 5.053 4.863 0.190 RESID 3 (T): CA 61.176 61.176 61.890 -0.714 RESID 3 (T): CB 70.356 70.356 69.605 0.751 RESID 3 (T): H 8.912 8.912 9.111 -0.199 RESID 4 (F): N 125.726 125.726 126.273 -0.547 RESID 4 (F): HA 4.795 4.795 4.973 -0.178 RESID 4 (F): CA 54.011 54.011 55.047 -1.036 RESID 4 (F): CB 38.721 38.721 40.291 -1.570 RESID 4 (F): H 9.442 9.442 9.182 0.260 RESID 5 (H): N 125.337 125.337 124.456 0.881 RESID 5 (H): HA 5.349 5.349 5.095 0.254 RESID 5 (H): CA 54.308 54.308 55.121 -0.813 RESID 5 (H): CB 26.517 26.517 30.214 -3.697 RESID 5 (H): H 8.897 8.897 9.450 -0.553 RESID 6 (T): N 115.752 115.752 117.642 -1.890 RESID 6 (T): HA 6.126 6.126 5.130 0.996 RESID 6 (T): CA 60.220 60.220 59.534 0.686 RESID 6 (T): CB 72.515 72.515 71.593 0.922 RESID 6 (T): H 7.881 7.881 8.119 -0.238 RESID 7 (N): N 119.451 119.451 123.901 -4.450 RESID 7 (N): HA 4.575 4.575 4.575 0.000 RESID 7 (N): CA 54.493 54.493 54.964 -0.471 RESID 7 (N): CB 35.334 35.334 37.894 -2.560 RESID 7 (N): H 9.334 9.334 8.998 0.336 RESID 8 (H): N 118.490 118.490 116.982 1.508 RESID 8 (H): HA 4.491 4.491 4.758 -0.267 RESID 8 (H): CA 56.790 56.790 57.036 -0.246 RESID 8 (H): CB 32.634 32.634 31.388 1.246 RESID 8 (H): H 8.663 8.663 7.645 1.018 RESID 9 (G): N 108.550 108.550 106.558 1.992 RESID 9 (G): CA 43.600 43.600 44.495 -0.895 RESID 9 (G): H 7.320 7.320 7.624 -0.304 RESID 10 (D): N 123.900 123.900 121.613 2.287 RESID 10 (D): HA 5.620 5.620 5.264 0.356 RESID 10 (D): CA 54.310 54.310 54.668 -0.358 RESID 10 (D): CB 41.500 41.500 41.875 -0.375 RESID 10 (D): H 8.857 8.857 8.479 0.378 RESID 11 (I): N 121.150 121.150 123.609 -2.459 RESID 11 (I): HA 4.336 4.336 4.535 -0.199 RESID 11 (I): CA 61.276 61.276 60.283 0.993 RESID 11 (I): CB 41.659 41.659 42.151 -0.492 RESID 11 (I): H 8.638 8.638 8.785 -0.147 RESID 12 (V): N 129.487 129.487 125.516 3.971 RESID 12 (V): HA 4.531 4.531 4.599 -0.068 RESID 12 (V): CA 62.310 62.310 61.050 1.260 RESID 12 (V): CB 32.242 32.242 34.299 -2.057 RESID 12 (V): H 8.771 8.771 8.896 -0.125 RESID 13 (I): N 127.702 127.702 126.265 1.437 RESID 13 (I): HA 4.670 4.670 4.707 -0.037 RESID 13 (I): CA 59.738 59.738 59.463 0.275 RESID 13 (I): CB 41.559 41.559 41.487 0.072 RESID 13 (I): H 9.527 9.527 9.002 0.525 RESID 14 (K): N 126.574 126.574 126.329 0.245 RESID 14 (K): HA 4.777 4.777 4.471 0.306 RESID 14 (K): CA 53.843 53.843 54.485 -0.642 RESID 14 (K): CB 35.500 35.500 34.846 0.654 RESID 14 (K): H 8.684 8.684 8.777 -0.093 RESID 15 (T): N 113.811 113.811 118.002 -4.191 RESID 15 (T): HA 4.130 4.130 4.217 -0.087 RESID 15 (T): CA 59.806 59.806 60.599 -0.793 RESID 15 (T): CB 69.319 69.319 69.615 -0.296 RESID 15 (T): H 8.343 8.343 8.472 -0.129 RESID 16 (F): N 122.611 122.611 123.934 -1.323 RESID 16 (F): HA 5.275 5.275 4.725 0.550 RESID 16 (F): CA 53.290 53.290 54.636 -1.346 RESID 16 (F): CB 36.370 36.370 36.899 -0.529 RESID 16 (F): H 8.315 8.315 8.825 -0.510 RESID 17 (D): N 120.182 120.182 122.777 -2.595 RESID 17 (D): HA 3.762 3.762 4.549 -0.787 RESID 17 (D): CA 57.958 57.958 57.551 0.407 RESID 17 (D): CB 38.949 38.949 40.972 -2.023 RESID 17 (D): H 9.106 9.106 8.085 1.021 RESID 18 (D): N 111.686 111.686 118.212 -6.526 RESID 18 (D): HA 4.375 4.375 4.585 -0.210 RESID 18 (D): CA 55.023 55.023 56.153 -1.130 RESID 18 (D): CB 39.763 39.763 40.767 -1.004 RESID 18 (D): H 8.584 8.584 8.777 -0.193 RESID 19 (K): N 118.003 118.003 116.081 1.922 RESID 19 (K): HA 4.436 4.436 4.362 0.074 RESID 19 (K): CA 55.387 55.387 56.076 -0.689 RESID 19 (K): CB 33.867 33.867 32.977 0.890 RESID 19 (K): H 7.333 7.333 8.085 -0.752 RESID 20 (A): N 123.657 123.657 121.486 2.171 RESID 20 (A): HA 4.618 4.618 5.022 -0.404 RESID 20 (A): CA 50.117 50.117 50.979 -0.862 RESID 20 (A): CB 18.235 18.235 18.872 -0.637 RESID 20 (A): H 7.560 7.560 8.158 -0.598 RESID 21 (P): HA 4.424 4.424 4.276 0.148 RESID 21 (P): CA 66.277 66.277 65.674 0.603 RESID 21 (P): CB 31.508 31.508 31.787 -0.279 RESID 22 (E): N 122.557 122.557 118.531 4.026 RESID 22 (E): HA 4.012 4.012 4.170 -0.158 RESID 22 (E): CA 59.624 59.624 59.117 0.507 RESID 22 (E): CB 28.480 28.480 28.932 -0.452 RESID 22 (E): H 9.855 9.855 8.085 1.770 RESID 23 (T): N 122.201 122.201 118.128 4.073 RESID 23 (T): HA 3.584 3.584 4.076 -0.492 RESID 23 (T): CA 66.554 66.554 67.353 -0.799 RESID 23 (T): CB 67.614 67.614 68.598 -0.984 RESID 23 (T): H 9.390 9.390 8.872 0.518 RESID 24 (V): N 125.111 125.111 121.810 3.301 RESID 24 (V): HA 3.485 3.485 3.632 -0.147 RESID 24 (V): CA 68.307 68.307 67.056 1.251 RESID 24 (V): CB 30.889 30.889 31.573 -0.684 RESID 24 (V): H 9.359 9.359 8.489 0.870 RESID 25 (K): N 121.050 121.050 120.185 0.865 RESID 25 (K): HA 3.868 3.868 3.983 -0.115 RESID 25 (K): CA 60.239 60.239 59.331 0.908 RESID 25 (K): CB 31.697 31.697 31.862 -0.165 RESID 25 (K): H 7.686 7.686 8.370 -0.684 RESID 26 (N): N 116.337 116.337 117.129 -0.792 RESID 26 (N): HA 4.056 4.056 4.492 -0.436 RESID 26 (N): CA 56.559 56.559 56.154 0.405 RESID 26 (N): CB 40.692 40.692 38.511 2.180 RESID 26 (N): H 7.535 7.535 7.773 -0.238 RESID 27 (F): N 119.858 119.858 121.805 -1.947 RESID 27 (F): HA 4.539 4.539 4.427 0.112 RESID 27 (F): CA 60.933 60.933 61.819 -0.886 RESID 27 (F): CB 39.831 39.831 39.225 0.606 RESID 27 (F): H 7.867 7.867 7.858 0.009 RESID 28 (L): N 120.761 120.761 119.699 1.062 RESID 28 (L): HA 3.743 3.743 3.970 -0.227 RESID 28 (L): CA 57.868 57.868 58.076 -0.208 RESID 28 (L): CB 41.254 41.254 41.438 -0.184 RESID 28 (L): H 9.377 9.377 8.756 0.621 RESID 29 (D): N 121.607 121.607 119.278 2.329 RESID 29 (D): HA 4.295 4.295 4.351 -0.056 RESID 29 (D): CA 57.829 57.829 57.635 0.194 RESID 29 (D): CB 39.026 39.026 40.397 -1.371 RESID 29 (D): H 8.374 8.374 8.575 -0.201 RESID 30 (Y): N 118.959 118.959 119.563 -0.604 RESID 30 (Y): HA 4.005 4.005 4.296 -0.291 RESID 30 (Y): CA 61.747 61.747 61.364 0.383 RESID 30 (Y): CB 37.739 37.739 38.204 -0.465 RESID 30 (Y): H 7.287 7.287 7.614 -0.327 RESID 31 (C): N 116.202 116.202 119.081 -2.879 RESID 31 (C): HA 4.034 4.034 4.332 -0.298 RESID 31 (C): CA 64.403 64.403 63.390 1.013 RESID 31 (C): CB 27.221 27.221 27.436 -0.215 RESID 31 (C): H 8.336 8.336 8.194 0.142 RESID 32 (R): N 121.949 121.949 121.013 0.936 RESID 32 (R): HA 3.862 3.862 4.156 -0.294 RESID 32 (R): CA 59.719 59.719 58.888 0.831 RESID 32 (R): CB 30.374 30.374 30.083 0.291 RESID 32 (R): H 9.077 9.077 8.259 0.818 RESID 33 (E): N 116.667 116.667 116.741 -0.074 RESID 33 (E): HA 4.187 4.187 4.333 -0.146 RESID 33 (E): CA 56.448 56.448 56.590 -0.142 RESID 33 (E): CB 29.258 29.258 29.441 -0.183 RESID 33 (E): H 7.920 7.920 7.887 0.033 RESID 34 (G): N 107.273 107.273 106.429 0.844 RESID 34 (G): CA 45.398 45.398 45.217 0.181 RESID 34 (G): H 7.533 7.533 7.575 -0.042 RESID 35 (F): N 122.134 122.134 121.554 0.580 RESID 35 (F): HA 3.665 3.665 4.218 -0.553 RESID 35 (F): CA 61.605 61.605 60.148 1.458 RESID 35 (F): CB 40.070 40.070 39.240 0.829 RESID 35 (F): H 8.129 8.129 8.420 -0.291 RESID 36 (Y): N 111.250 111.250 115.300 -4.050 RESID 36 (Y): HA 4.324 4.324 4.365 -0.041 RESID 36 (Y): CA 57.678 57.678 59.602 -1.924 RESID 36 (Y): CB 37.460 37.460 38.198 -0.738 RESID 36 (Y): H 7.355 7.355 8.504 -1.149 RESID 37 (N): N 121.890 121.890 117.972 3.918 RESID 37 (N): HA 3.825 3.825 4.667 -0.842 RESID 37 (N): CA 54.179 54.179 54.885 -0.706 RESID 37 (N): CB 35.855 35.855 38.585 -2.730 RESID 37 (N): H 7.106 7.106 7.795 -0.689 RESID 38 (N): N 121.572 121.572 116.116 5.456 RESID 38 (N): HA 4.048 4.048 5.129 -1.081 RESID 38 (N): CA 54.720 54.720 51.805 2.915 RESID 38 (N): CB 38.538 38.538 39.323 -0.785 RESID 38 (N): H 9.235 9.235 7.932 1.303 RESID 39 (T): N 104.540 104.540 111.554 -7.014 RESID 39 (T): HA 5.006 5.006 5.367 -0.361 RESID 39 (T): CA 59.979 59.979 59.314 0.665 RESID 39 (T): CB 72.789 72.789 71.705 1.084 RESID 39 (T): H 7.328 7.328 7.533 -0.205 RESID 40 (I): N 108.904 108.904 114.656 -5.752 RESID 40 (I): HA 5.669 5.669 5.197 0.472 RESID 40 (I): CA 58.800 58.800 58.566 0.234 RESID 40 (I): CB 39.724 39.724 42.029 -2.305 RESID 40 (I): H 7.943 7.943 8.090 -0.147 RESID 41 (F): N 122.068 122.068 120.517 1.551 RESID 41 (F): HA 4.960 4.960 4.885 0.075 RESID 41 (F): CA 58.817 58.817 57.939 0.878 RESID 41 (F): CB 37.410 37.410 40.920 -3.510 RESID 41 (F): H 8.289 8.289 8.440 -0.151 RESID 42 (H): N 121.477 121.477 118.619 2.858 RESID 42 (H): HA 4.276 4.276 4.832 -0.556 RESID 42 (H): CA 56.598 56.598 55.715 0.883 RESID 42 (H): CB 31.663 31.663 31.292 0.371 RESID 42 (H): H 7.862 7.862 8.637 -0.775 RESID 43 (R): N 123.403 123.403 122.378 1.025 RESID 43 (R): HA 4.616 4.616 4.534 0.082 RESID 43 (R): CA 55.318 55.318 55.422 -0.104 RESID 43 (R): CB 32.275 32.275 30.445 1.830 RESID 43 (R): H 6.933 6.933 6.943 -0.010 RESID 44 (V): N 129.359 129.359 126.229 3.130 RESID 44 (V): HA 4.140 4.140 4.416 -0.276 RESID 44 (V): CA 62.374 62.374 59.953 2.421 RESID 44 (V): CB 35.191 35.191 34.247 0.944 RESID 44 (V): H 9.023 9.023 8.112 0.911 RESID 45 (I): N 126.532 126.532 127.878 -1.346 RESID 45 (I): HA 4.236 4.236 4.474 -0.238 RESID 45 (I): CA 60.464 60.464 60.102 0.362 RESID 45 (I): CB 39.950 39.950 42.261 -2.311 RESID 45 (I): H 8.243 8.243 8.525 -0.282 RESID 46 (N): N 128.015 128.015 125.305 2.710 RESID 46 (N): HA 4.161 4.161 4.547 -0.386 RESID 46 (N): CA 54.341 54.341 54.421 -0.080 RESID 46 (N): CB 36.674 36.674 38.891 -2.217 RESID 46 (N): H 9.127 9.127 8.663 0.464 RESID 47 (G): N 110.314 110.314 108.347 1.967 RESID 47 (G): CA 45.630 45.630 45.450 0.180 RESID 47 (G): H 7.542 7.542 8.919 -1.377 RESID 48 (F): N 116.701 116.701 118.959 -2.258 RESID 48 (F): HA 5.142 5.142 4.838 0.304 RESID 48 (F): CA 57.500 57.500 56.066 1.434 RESID 48 (F): CB 38.328 38.328 41.085 -2.757 RESID 48 (F): H 7.800 7.800 7.613 0.187 RESID 49 (M): N 117.710 117.710 117.529 0.181 RESID 49 (M): HA 5.027 5.027 4.545 0.482 RESID 49 (M): CA 55.009 55.009 53.286 1.722 RESID 49 (M): CB 35.120 35.120 33.250 1.870 RESID 49 (M): H 8.363 8.363 6.945 1.418 RESID 50 (I): N 110.774 110.774 113.163 -2.389 RESID 50 (I): HA 4.867 4.867 5.028 -0.161 RESID 50 (I): CA 59.735 59.735 59.060 0.675 RESID 50 (I): CB 40.261 40.261 41.415 -1.154 RESID 50 (I): H 7.749 7.749 7.719 0.030 RESID 51 (Q): N 127.997 127.997 124.168 3.829 RESID 51 (Q): HA 5.201 5.201 5.023 0.178 RESID 51 (Q): CA 54.052 54.052 53.821 0.231 RESID 51 (Q): CB 31.684 31.684 32.892 -1.208 RESID 51 (Q): H 9.198 9.198 7.971 1.227 RESID 52 (G): N 111.413 111.413 108.283 3.130 RESID 52 (G): CA 45.293 45.293 44.117 1.176 RESID 52 (G): H 8.037 8.037 8.316 -0.279 RESID 53 (G): N 106.177 106.177 105.897 0.280 RESID 53 (G): CA 46.077 46.077 46.119 -0.042 RESID 53 (G): H 8.334 8.334 8.139 0.195 RESID 54 (G): N 129.939 129.939 107.017 22.922 RESID 54 (G): CA 44.412 44.412 44.418 -0.006 RESID 54 (G): H 9.068 9.068 8.500 0.568 RESID 55 (F): N 121.195 121.195 116.465 4.730 RESID 55 (F): HA 4.887 4.887 5.035 -0.148 RESID 55 (F): CA 56.698 56.698 56.242 0.456 RESID 55 (F): CB 41.846 41.846 42.695 -0.849 RESID 55 (F): H 9.329 9.329 7.409 1.920 RESID 56 (E): N 120.126 120.126 119.875 0.251 RESID 56 (E): HA 4.848 4.848 5.103 -0.255 RESID 56 (E): CA 54.199 54.199 53.616 0.583 RESID 56 (E): CB 29.452 29.452 29.922 -0.470 RESID 56 (E): H 8.531 8.531 8.072 0.459 RESID 57 (P): HA 3.990 3.990 4.315 -0.325 RESID 57 (P): CA 64.863 64.863 64.504 0.359 RESID 57 (P): CB 30.868 30.868 31.576 -0.708 RESID 58 (G): N 113.477 113.477 104.321 9.156 RESID 58 (G): CA 44.366 44.366 44.316 0.050 RESID 58 (G): H 9.454 9.454 8.061 1.393 RESID 59 (M): N 114.007 114.007 116.120 -2.113 RESID 59 (M): HA 3.946 3.946 3.882 0.064 RESID 59 (M): CA 54.650 54.650 55.864 -1.214 RESID 59 (M): CB 25.875 25.875 29.048 -3.173 RESID 59 (M): H 8.027 8.027 7.940 0.087 RESID 60 (K): N 120.420 120.420 120.539 -0.119 RESID 60 (K): HA 4.466 4.466 4.375 0.091 RESID 60 (K): CA 54.958 54.958 56.011 -1.053 RESID 60 (K): CB 32.310 32.310 32.628 -0.318 RESID 60 (K): H 6.996 6.996 7.729 -0.733 RESID 61 (Q): N 130.250 130.250 126.786 3.464 RESID 61 (Q): HA 3.386 3.386 4.189 -0.803 RESID 61 (Q): CA 56.779 56.779 56.199 0.580 RESID 61 (Q): CB 28.441 28.441 29.319 -0.878 RESID 61 (Q): H 8.965 8.965 8.747 0.218 RESID 62 (K): N 126.196 126.196 124.770 1.426 RESID 62 (K): HA 4.130 4.130 4.273 -0.143 RESID 62 (K): CA 56.690 56.690 55.787 0.903 RESID 62 (K): CB 32.772 32.772 32.584 0.188 RESID 62 (K): H 7.323 7.323 8.083 -0.760 RESID 63 (A): N 127.588 127.588 125.771 1.817 RESID 63 (A): HA 4.284 4.284 4.501 -0.217 RESID 63 (A): CA 52.645 52.645 51.444 1.201 RESID 63 (A): CB 18.373 18.373 17.427 0.946 RESID 63 (A): H 8.458 8.458 8.728 -0.270 RESID 64 (T): N 111.370 111.370 115.103 -3.733 RESID 64 (T): HA 4.550 4.550 4.522 0.028 RESID 64 (T): CA 60.554 60.554 62.190 -1.636 RESID 64 (T): CB 71.700 71.700 69.416 2.284 RESID 64 (T): H 8.122 8.122 7.796 0.326 RESID 65 (K): N 118.451 118.451 126.074 -7.623 RESID 65 (K): HA 4.419 4.419 4.501 -0.082 RESID 65 (K): CA 55.346 55.346 55.074 0.272 RESID 65 (K): CB 32.482 32.482 35.349 -2.867 RESID 65 (K): H 7.879 7.879 8.196 -0.317 RESID 66 (E): N 118.805 118.805 119.176 -0.371 RESID 66 (E): HA 4.157 4.157 4.127 0.030 RESID 66 (E): CA 55.882 55.882 56.225 -0.343 RESID 66 (E): CB 28.350 28.350 28.250 0.100 RESID 66 (E): H 7.872 7.872 8.526 -0.654 RESID 67 (P): HA 4.854 4.854 4.446 0.408 RESID 67 (P): CA 62.155 62.155 63.370 -1.215 RESID 67 (P): CB 32.690 32.690 32.053 0.637 RESID 68 (I): N 112.686 112.686 124.598 -11.912 RESID 68 (I): HA 4.437 4.437 4.329 0.108 RESID 68 (I): CA 58.971 58.971 60.586 -1.615 RESID 68 (I): CB 41.525 41.525 39.142 2.383 RESID 68 (I): H 8.235 8.235 8.813 -0.578 RESID 69 (K): N 121.199 121.199 123.686 -2.487 RESID 69 (K): HA 3.941 3.941 4.506 -0.565 RESID 69 (K): CA 55.060 55.060 55.533 -0.473 RESID 69 (K): CB 32.140 32.140 33.193 -1.053 RESID 69 (K): H 7.849 7.849 8.290 -0.441 RESID 70 (N): N 126.585 126.585 119.910 6.675 RESID 70 (N): HA 4.222 4.222 4.799 -0.577 RESID 70 (N): CA 53.328 53.328 53.661 -0.333 RESID 70 (N): CB 37.137 37.137 38.926 -1.789 RESID 70 (N): H 10.816 10.816 9.193 1.623 RESID 71 (E): N 126.223 126.223 124.504 1.719 RESID 71 (E): HA 4.653 4.653 4.591 0.062 RESID 71 (E): CA 55.597 55.597 56.082 -0.485 RESID 71 (E): CB 29.780 29.780 29.816 -0.036 RESID 71 (E): H 8.202 8.202 8.779 -0.577 RESID 72 (A): N 120.736 120.736 121.993 -1.257 RESID 72 (A): HA 4.232 4.232 4.248 -0.016 RESID 72 (A): CA 55.120 55.120 53.919 1.201 RESID 72 (A): CB 18.506 18.506 19.526 -1.020 RESID 72 (A): H 9.149 9.149 8.173 0.976 RESID 73 (N): N 114.744 114.744 117.698 -2.954 RESID 73 (N): HA 3.181 3.181 3.298 -0.117 RESID 73 (N): CA 52.331 52.331 51.899 0.432 RESID 73 (N): CB 34.676 34.676 35.974 -1.298 RESID 73 (N): H 7.892 7.892 8.169 -0.277 RESID 74 (N): N 119.796 119.796 117.307 2.489 RESID 74 (N): HA 4.379 4.379 4.716 -0.337 RESID 74 (N): CA 52.767 52.767 52.126 0.641 RESID 74 (N): CB 38.415 38.415 39.514 -1.099 RESID 74 (N): H 8.408 8.408 7.732 0.676 RESID 75 (G): N 108.891 108.891 108.861 0.030 RESID 75 (G): CA 45.627 45.627 45.401 0.226 RESID 75 (G): H 7.971 7.971 7.519 0.452 RESID 76 (L): N 120.602 120.602 121.229 -0.627 RESID 76 (L): HA 4.311 4.311 4.422 -0.111 RESID 76 (L): CA 54.599 54.599 54.682 -0.083 RESID 76 (L): CB 41.088 41.088 42.852 -1.764 RESID 76 (L): H 7.734 7.734 7.984 -0.250 RESID 77 (K): N 121.982 121.982 118.459 3.523 RESID 77 (K): HA 4.450 4.450 4.727 -0.277 RESID 77 (K): CA 55.001 55.001 54.909 0.092 RESID 77 (K): CB 34.700 34.700 35.892 -1.192 RESID 77 (K): H 8.161 8.161 8.240 -0.079 RESID 78 (N): N 124.764 124.764 122.300 2.464 RESID 78 (N): HA 4.667 4.667 5.095 -0.428 RESID 78 (N): CA 54.314 54.314 53.056 1.258 RESID 78 (N): CB 37.130 37.130 39.394 -2.264 RESID 78 (N): H 9.564 9.564 9.273 0.291 RESID 79 (T): N 114.955 114.955 114.033 0.922 RESID 79 (T): HA 4.263 4.263 4.793 -0.530 RESID 79 (T): CA 60.774 60.774 60.160 0.614 RESID 79 (T): CB 70.347 70.347 72.065 -1.718 RESID 79 (T): H 8.190 8.190 8.396 -0.206 RESID 80 (R): N 124.080 124.080 124.794 -0.714 RESID 80 (R): HA 3.203 3.203 3.887 -0.684 RESID 80 (R): CA 58.487 58.487 57.737 0.750 RESID 80 (R): CB 28.909 28.909 30.057 -1.148 RESID 80 (R): H 9.203 9.203 9.163 0.040 RESID 81 (G): N 115.741 115.741 115.130 0.611 RESID 81 (G): CA 45.071 45.071 45.166 -0.095 RESID 81 (G): H 8.976 8.976 9.248 -0.272 RESID 82 (T): N 110.362 110.362 111.593 -1.231 RESID 82 (T): HA 4.623 4.623 4.616 0.007 RESID 82 (T): CA 61.694 61.694 59.868 1.826 RESID 82 (T): CB 72.230 72.230 71.482 0.748 RESID 82 (T): H 8.070 8.070 7.629 0.441 RESID 83 (L): N 121.341 121.341 122.821 -1.480 RESID 83 (L): HA 5.219 5.219 5.430 -0.211 RESID 83 (L): CA 54.350 54.350 53.892 0.458 RESID 83 (L): CB 43.519 43.519 46.081 -2.562 RESID 83 (L): H 7.918 7.918 8.275 -0.357 RESID 84 (A): N 121.663 121.663 123.369 -1.706 RESID 84 (A): HA 5.517 5.517 5.243 0.274 RESID 84 (A): CA 49.069 49.069 49.875 -0.806 RESID 84 (A): CB 23.985 23.985 22.644 1.341 RESID 84 (A): H 8.053 8.053 8.034 0.019 RESID 85 (M): N 115.338 115.338 119.024 -3.686 RESID 85 (M): HA 5.241 5.241 4.703 0.538 RESID 85 (M): CA 52.707 52.707 52.978 -0.271 RESID 85 (M): CB 29.801 29.801 32.160 -2.359 RESID 85 (M): H 7.539 7.539 8.122 -0.583 RESID 86 (A): N 126.558 126.558 126.992 -0.434 RESID 86 (A): HA 4.683 4.683 4.753 -0.070 RESID 86 (A): CA 51.207 51.207 52.273 -1.066 RESID 86 (A): CB 19.416 19.416 20.494 -1.078 RESID 86 (A): H 8.287 8.287 8.742 -0.455 RESID 87 (R): N 113.623 113.623 120.625 -7.002 RESID 87 (R): HA 4.634 4.634 4.921 -0.287 RESID 87 (R): CA 55.768 55.768 55.118 0.650 RESID 87 (R): CB 29.722 29.722 32.788 -3.066 RESID 87 (R): H 8.031 8.031 8.635 -0.604 RESID 88 (T): N 111.627 111.627 114.870 -3.243 RESID 88 (T): HA 4.624 4.624 4.320 0.304 RESID 88 (T): CA 60.554 60.554 64.746 -4.192 RESID 88 (T): CB 68.430 68.430 69.630 -1.200 RESID 88 (T): H 7.892 7.892 8.401 -0.509 RESID 89 (Q): N 117.361 117.361 117.921 -0.560 RESID 89 (Q): HA 3.851 3.851 4.422 -0.571 RESID 89 (Q): CA 58.911 58.911 56.984 1.927 RESID 89 (Q): CB 28.370 28.370 30.287 -1.917 RESID 89 (Q): H 8.188 8.188 8.310 -0.122 RESID 90 (A): N 122.998 122.998 123.947 -0.949 RESID 90 (A): HA 4.345 4.345 4.439 -0.094 RESID 90 (A): CA 49.726 49.726 50.320 -0.594 RESID 90 (A): CB 17.174 17.174 18.079 -0.905 RESID 90 (A): H 7.962 7.962 8.208 -0.246 RESID 91 (P): HA 3.468 3.468 3.844 -0.376 RESID 91 (P): CA 65.437 65.437 64.445 0.992 RESID 91 (P): CB 29.969 29.969 31.038 -1.069 RESID 92 (H): N 118.470 118.470 114.068 4.402 RESID 92 (H): HA 4.824 4.824 4.790 0.034 RESID 92 (H): CA 54.201 54.201 55.314 -1.113 RESID 92 (H): CB 28.309 28.309 28.845 -0.536 RESID 92 (H): H 7.977 7.977 7.990 -0.013 RESID 93 (S): N 108.425 108.425 114.836 -6.411 RESID 93 (S): HA 4.380 4.380 4.636 -0.256 RESID 93 (S): CA 57.696 57.696 57.643 0.053 RESID 93 (S): CB 65.924 65.924 63.604 2.320 RESID 93 (S): H 6.374 6.374 7.673 -1.299 RESID 94 (A): N 130.109 130.109 125.182 4.927 RESID 94 (A): HA 4.276 4.276 5.243 -0.967 RESID 94 (A): CA 54.173 54.173 50.894 3.279 RESID 94 (A): CB 20.366 20.366 21.079 -0.713 RESID 94 (A): H 8.543 8.543 7.257 1.286 RESID 95 (T): N 110.794 110.794 117.689 -6.895 RESID 95 (T): HA 4.722 4.722 4.507 0.215 RESID 95 (T): CA 59.725 59.725 63.557 -3.833 RESID 95 (T): CB 70.157 70.157 69.786 0.371 RESID 95 (T): H 8.925 8.925 8.548 0.377 RESID 96 (A): N 121.615 121.615 121.196 0.419 RESID 96 (A): HA 4.427 4.427 4.893 -0.466 RESID 96 (A): CA 51.536 51.536 51.431 0.105 RESID 96 (A): CB 23.216 23.216 20.180 3.036 RESID 96 (A): H 7.954 7.954 8.282 -0.328 RESID 97 (Q): N 115.548 115.548 120.090 -4.542 RESID 97 (Q): HA 4.629 4.629 4.773 -0.144 RESID 97 (Q): CA 57.388 57.388 56.274 1.114 RESID 97 (Q): CB 30.757 30.757 30.073 0.684 RESID 97 (Q): H 7.866 7.866 8.258 -0.392 RESID 98 (F): N 117.593 117.593 118.707 -1.114 RESID 98 (F): HA 5.788 5.788 5.593 0.195 RESID 98 (F): CA 54.655 54.655 55.584 -0.930 RESID 98 (F): CB 43.225 43.225 42.983 0.242 RESID 98 (F): H 7.623 7.623 8.019 -0.396 RESID 99 (F): N 116.226 116.226 114.390 1.836 RESID 99 (F): HA 5.732 5.732 5.319 0.413 RESID 99 (F): CA 55.049 55.049 55.569 -0.520 RESID 99 (F): CB 44.020 44.020 42.147 1.873 RESID 99 (F): H 9.518 9.518 8.685 0.833 RESID 100 (I): N 117.687 117.687 120.279 -2.592 RESID 100 (I): HA 4.827 4.827 4.831 -0.004 RESID 100 (I): CA 59.349 59.349 60.099 -0.750 RESID 100 (I): CB 39.669 39.669 39.689 -0.020 RESID 100 (I): H 9.136 9.136 9.051 0.085 RESID 101 (N): N 126.524 126.524 128.050 -1.526 RESID 101 (N): HA 4.459 4.459 4.832 -0.373 RESID 101 (N): CA 55.733 55.733 53.252 2.481 RESID 101 (N): CB 39.926 39.926 38.571 1.355 RESID 101 (N): H 8.877 8.877 9.208 -0.331 RESID 102 (V): N 117.660 117.660 117.883 -0.223 RESID 102 (V): HA 4.411 4.411 4.061 0.350 RESID 102 (V): CA 61.907 61.907 62.921 -1.014 RESID 102 (V): CB 30.370 30.370 32.313 -1.943 RESID 102 (V): H 7.700 7.700 7.925 -0.225 RESID 103 (V): N 116.637 116.637 112.512 4.125 RESID 103 (V): HA 4.353 4.353 4.438 -0.085 RESID 103 (V): CA 59.659 59.659 58.645 1.014 RESID 103 (V): CB 35.510 35.510 35.192 0.318 RESID 103 (V): H 7.753 7.753 6.950 0.803 RESID 104 (D): N 118.510 118.510 122.871 -4.361 RESID 104 (D): HA 4.255 4.255 4.682 -0.427 RESID 104 (D): CA 55.500 55.500 54.886 0.614 RESID 104 (D): CB 39.088 39.088 40.983 -1.895 RESID 104 (D): H 8.171 8.171 8.479 -0.308 RESID 105 (N): N 128.132 128.132 122.704 5.428 RESID 105 (N): HA 5.079 5.079 4.780 0.299 RESID 105 (N): CA 51.529 51.529 52.216 -0.687 RESID 105 (N): CB 39.135 39.135 39.075 0.060 RESID 105 (N): H 8.352 8.352 8.120 0.232 RESID 106 (D): N 121.636 121.636 121.214 0.422 RESID 106 (D): HA 4.271 4.271 4.596 -0.325 RESID 106 (D): CA 56.787 56.787 56.339 0.448 RESID 106 (D): CB 39.805 39.805 40.478 -0.673 RESID 106 (D): H 8.203 8.203 8.851 -0.648 RESID 107 (F): N 114.525 114.525 116.362 -1.837 RESID 107 (F): HA 4.498 4.498 4.454 0.044 RESID 107 (F): CA 57.395 57.395 59.124 -1.729 RESID 107 (F): CB 36.780 36.780 37.731 -0.951 RESID 107 (F): H 7.388 7.388 7.697 -0.309 RESID 108 (L): N 121.576 121.576 118.496 3.080 RESID 108 (L): HA 4.466 4.466 4.497 -0.031 RESID 108 (L): CA 54.478 54.478 55.371 -0.893 RESID 108 (L): CB 42.099 42.099 41.295 0.804 RESID 108 (L): H 7.163 7.163 7.407 -0.244 RESID 109 (N): N 116.121 116.121 117.858 -1.737 RESID 109 (N): HA 5.149 5.149 4.935 0.214 RESID 109 (N): CA 52.970 52.970 53.163 -0.194 RESID 109 (N): CB 38.119 38.119 39.186 -1.067 RESID 109 (N): H 7.312 7.312 7.691 -0.379 RESID 110 (F): N 124.182 124.182 119.582 4.600 RESID 110 (F): HA 4.252 4.252 4.819 -0.567 RESID 110 (F): CA 59.055 59.055 59.041 0.014 RESID 110 (F): CB 39.793 39.793 40.314 -0.521 RESID 110 (F): H 8.825 8.825 8.929 -0.104 RESID 111 (S): N 122.136 122.136 121.031 1.105 RESID 111 (S): HA 4.179 4.179 4.376 -0.197 RESID 111 (S): CA 57.521 57.521 57.822 -0.301 RESID 111 (S): CB 64.617 64.617 64.165 0.452 RESID 111 (S): H 9.456 9.456 8.259 1.197 RESID 112 (G): N 110.435 110.435 107.494 2.941 RESID 112 (G): CA 45.378 45.378 44.907 0.471 RESID 112 (G): H 5.514 5.514 6.849 -1.335 RESID 113 (E): N 118.926 118.926 116.445 2.481 RESID 113 (E): HA 2.647 2.647 3.707 -1.060 RESID 113 (E): CA 54.970 54.970 57.465 -2.495 RESID 113 (E): CB 26.663 26.663 29.014 -2.351 RESID 113 (E): H 7.862 7.862 7.792 0.070 RESID 114 (S): N 119.323 119.323 115.475 3.848 RESID 114 (S): HA 4.625 4.625 4.715 -0.090 RESID 114 (S): CA 56.279 56.279 56.334 -0.055 RESID 114 (S): H 7.621 7.621 7.885 -0.264 RESID 115 (L): N 122.373 122.373 130.104 -7.731 RESID 115 (L): HA 4.117 4.117 4.024 0.093 RESID 115 (L): CA 58.960 58.960 57.823 1.137 RESID 115 (L): CB 41.125 41.125 42.272 -1.147 RESID 115 (L): H 8.745 8.745 9.153 -0.408 RESID 116 (Q): N 114.490 114.490 116.816 -2.326 RESID 116 (Q): HA 4.262 4.262 4.237 0.025 RESID 116 (Q): CA 57.127 57.127 56.920 0.207 RESID 116 (Q): CB 28.197 28.197 28.104 0.093 RESID 116 (Q): H 8.292 8.292 8.442 -0.150 RESID 117 (G): N 109.729 109.729 109.314 0.415 RESID 117 (G): CA 45.541 45.541 44.936 0.605 RESID 117 (G): H 7.832 7.832 8.253 -0.421 RESID 118 (W): N 123.807 123.807 123.524 0.283 RESID 118 (W): HA 4.314 4.314 4.856 -0.542 RESID 118 (W): CA 62.294 62.294 54.064 8.230 RESID 118 (W): CB 30.167 30.167 28.329 1.837 RESID 118 (W): H 7.801 7.801 7.915 -0.114 RESID 119 (G): N 124.815 124.815 112.141 12.674 RESID 119 (G): CA 45.319 45.319 44.888 0.431 RESID 119 (G): H 7.438 7.438 8.755 -1.317 RESID 120 (Y): N 119.720 119.720 118.427 1.293 RESID 120 (Y): HA 5.202 5.202 5.038 0.164 RESID 120 (Y): CA 57.319 57.319 57.159 0.160 RESID 120 (Y): CB 39.739 39.739 42.197 -2.458 RESID 120 (Y): H 8.281 8.281 8.725 -0.444 RESID 121 (C): N 126.117 126.117 122.671 3.446 RESID 121 (C): HA 4.239 4.239 4.695 -0.456 RESID 121 (C): CA 59.697 59.697 58.762 0.935 RESID 121 (C): CB 28.010 28.010 28.486 -0.476 RESID 121 (C): H 9.818 9.818 9.287 0.531 RESID 122 (V): N 106.168 106.168 130.370 -24.202 RESID 122 (V): HA 4.563 4.563 4.241 0.322 RESID 122 (V): CA 62.650 62.650 63.150 -0.500 RESID 122 (V): CB 31.479 31.479 30.720 0.759 RESID 122 (V): H 9.382 9.382 8.995 0.387 RESID 123 (F): N 118.398 118.398 125.477 -7.079 RESID 123 (F): HA 4.861 4.861 4.612 0.249 RESID 123 (F): CA 54.939 54.939 57.594 -2.655 RESID 123 (F): CB 41.640 41.640 39.567 2.073 RESID 123 (F): H 7.842 7.842 8.331 -0.489 RESID 124 (A): N 124.412 124.412 118.385 6.027 RESID 124 (A): HA 3.650 3.650 3.617 0.033 RESID 124 (A): CA 50.759 50.759 50.578 0.181 RESID 124 (A): CB 22.635 22.635 20.632 2.003 RESID 124 (A): H 7.327 7.327 6.955 0.372 RESID 125 (E): N 115.272 115.272 117.337 -2.065 RESID 125 (E): HA 4.771 4.771 4.620 0.151 RESID 125 (E): CA 54.651 54.651 54.196 0.455 RESID 125 (E): CB 32.770 32.770 33.517 -0.747 RESID 125 (E): H 8.223 8.223 8.183 0.040 RESID 126 (V): N 123.948 123.948 121.354 2.594 RESID 126 (V): HA 3.909 3.909 3.949 -0.040 RESID 126 (V): CA 63.265 63.265 63.790 -0.525 RESID 126 (V): CB 31.810 31.810 32.681 -0.871 RESID 126 (V): H 8.786 8.786 8.193 0.593 RESID 127 (V): N 123.644 123.644 126.957 -3.313 RESID 127 (V): HA 4.350 4.350 4.133 0.217 RESID 127 (V): CA 61.494 61.494 63.351 -1.857 RESID 127 (V): CB 32.482 32.482 32.940 -0.458 RESID 127 (V): H 9.096 9.096 8.983 0.113 RESID 128 (D): N 121.165 121.165 118.934 2.231 RESID 128 (D): HA 4.922 4.922 4.791 0.131 RESID 128 (D): CA 54.401 54.401 53.640 0.761 RESID 128 (D): CB 43.049 43.049 44.377 -1.327 RESID 128 (D): H 7.719 7.719 7.719 0.000 RESID 129 (G): N 110.821 110.821 107.800 3.021 RESID 129 (G): CA 45.761 45.761 45.594 0.167 RESID 129 (G): H 8.276 8.276 8.909 -0.633 RESID 130 (M): N 122.991 122.991 119.341 3.650 RESID 130 (M): HA 4.468 4.468 4.098 0.370 RESID 130 (M): CA 55.953 55.953 58.448 -2.495 RESID 130 (M): CB 28.771 28.771 31.793 -3.022 RESID 130 (M): H 8.945 8.945 8.381 0.564 RESID 131 (D): N 117.183 117.183 119.026 -1.843 RESID 131 (D): HA 4.245 4.245 4.465 -0.220 RESID 131 (D): CA 56.639 56.639 57.364 -0.725 RESID 131 (D): CB 38.678 38.678 40.294 -1.616 RESID 131 (D): H 8.924 8.924 8.660 0.264 RESID 132 (V): N 124.340 124.340 120.031 4.309 RESID 132 (V): HA 3.439 3.439 3.777 -0.338 RESID 132 (V): CA 66.015 66.015 65.330 0.685 RESID 132 (V): CB 30.781 30.781 31.332 -0.551 RESID 132 (V): H 7.222 7.222 7.715 -0.493 RESID 133 (V): N 121.730 121.730 120.803 0.927 RESID 133 (V): HA 3.018 3.018 3.408 -0.390 RESID 133 (V): CA 67.076 67.076 66.892 0.184 RESID 133 (V): CB 30.820 30.820 31.294 -0.474 RESID 133 (V): H 7.367 7.367 7.867 -0.500 RESID 134 (D): N 117.555 117.555 118.724 -1.169 RESID 134 (D): HA 4.250 4.250 4.370 -0.120 RESID 134 (D): CA 56.263 56.263 57.094 -0.831 RESID 134 (D): CB 39.812 39.812 41.039 -1.227 RESID 134 (D): H 8.411 8.411 8.066 0.345 RESID 135 (K): N 122.646 122.646 118.914 3.732 RESID 135 (K): HA 4.001 4.001 4.129 -0.128 RESID 135 (K): CA 58.908 58.908 58.015 0.893 RESID 135 (K): CB 32.010 32.010 31.956 0.054 RESID 135 (K): H 7.418 7.418 7.104 0.314 RESID 136 (I): N 121.613 121.613 118.089 3.524 RESID 136 (I): HA 3.062 3.062 3.407 -0.345 RESID 136 (I): CA 65.307 65.307 64.643 0.664 RESID 136 (I): CB 37.299 37.299 37.877 -0.578 RESID 136 (I): H 8.075 8.075 8.291 -0.216 RESID 137 (K): N 113.499 113.499 115.158 -1.659 RESID 137 (K): HA 3.744 3.744 4.243 -0.499 RESID 137 (K): CA 57.888 57.888 56.940 0.949 RESID 137 (K): CB 31.355 31.355 32.536 -1.181 RESID 137 (K): H 7.976 7.976 7.470 0.506 RESID 138 (G): N 104.829 104.829 107.080 -2.251 RESID 138 (G): CA 44.181 44.181 44.785 -0.604 RESID 138 (G): H 6.858 6.858 7.609 -0.751 RESID 139 (V): N 116.189 116.189 117.094 -0.905 RESID 139 (V): HA 4.083 4.083 3.864 0.219 RESID 139 (V): CA 61.744 61.744 64.495 -2.751 RESID 139 (V): CB 32.850 32.850 32.133 0.717 RESID 139 (V): H 7.220 7.220 7.680 -0.460 RESID 140 (A): N 123.097 123.097 120.796 2.301 RESID 140 (A): HA 4.282 4.282 4.574 -0.292 RESID 140 (A): CA 52.850 52.850 52.018 0.832 RESID 140 (A): CB 18.372 18.372 20.369 -1.997 RESID 140 (A): H 8.262 8.262 7.777 0.485 RESID 141 (T): N 113.326 113.326 113.568 -0.242 RESID 141 (T): HA 4.925 4.925 4.837 0.088 RESID 141 (T): CA 59.382 59.382 59.841 -0.459 RESID 141 (T): CB 73.286 73.286 70.948 2.338 RESID 141 (T): H 8.278 8.278 8.145 0.133 RESID 142 (G): N 107.299 107.299 109.421 -2.122 RESID 142 (G): CA 45.172 45.172 45.383 -0.211 RESID 142 (G): H 8.484 8.484 8.532 -0.048 RESID 143 (R): N 120.230 120.230 121.489 -1.259 RESID 143 (R): HA 4.797 4.797 4.175 0.622 RESID 143 (R): CA 55.200 55.200 57.196 -1.996 RESID 143 (R): CB 31.351 31.351 31.136 0.215 RESID 143 (R): H 8.185 8.185 8.520 -0.335 RESID 144 (S): N 119.429 119.429 119.559 -0.130 RESID 144 (S): HA 4.466 4.466 4.731 -0.265 RESID 144 (S): CA 56.856 56.856 56.972 -0.116 RESID 144 (S): CB 63.174 63.174 64.640 -1.466 RESID 144 (S): H 8.427 8.427 8.605 -0.178 RESID 145 (G): N 117.736 117.736 111.506 6.230 RESID 145 (G): CA 46.686 46.686 46.608 0.078 RESID 145 (G): H 8.902 8.902 8.900 0.002 RESID 146 (M): N 125.723 125.723 116.465 9.258 RESID 146 (M): HA 4.315 4.315 4.370 -0.055 RESID 146 (M): CA 55.431 55.431 55.515 -0.084 RESID 146 (M): H 8.827 8.827 7.544 1.283 RESID 147 (H): N 121.581 121.581 116.811 4.770 RESID 147 (H): HA 4.424 4.424 4.814 -0.390 RESID 147 (H): CA 56.075 56.075 55.210 0.865 RESID 147 (H): CB 31.593 31.593 32.667 -1.074 RESID 147 (H): H 8.010 8.010 7.455 0.555 RESID 148 (Q): N 121.305 121.305 122.085 -0.780 RESID 148 (Q): HA 4.470 4.470 4.588 -0.118 RESID 148 (Q): CA 54.464 54.464 55.115 -0.651 RESID 148 (Q): CB 31.691 31.691 31.270 0.421 RESID 148 (Q): H 8.681 8.681 8.762 -0.081 RESID 149 (D): N 117.085 117.085 118.914 -1.829 RESID 149 (D): CB 39.479 39.479 38.945 0.534 RESID 149 (D): H 8.635 8.635 8.948 -0.313 RESID 150 (V): N 120.313 120.313 112.123 8.190 RESID 150 (V): HA 4.379 4.379 5.052 -0.673 RESID 150 (V): CA 59.168 59.168 58.205 0.963 RESID 150 (V): CB 33.080 33.080 34.258 -1.178 RESID 150 (V): H 8.470 8.470 7.639 0.831 RESID 151 (P): HA 4.414 4.414 4.675 -0.261 RESID 151 (P): CA 63.936 63.936 62.677 1.259 RESID 151 (P): CB 32.176 32.176 32.365 -0.189 RESID 152 (K): N 125.675 125.675 121.584 4.091 RESID 152 (K): HA 3.871 3.871 4.215 -0.344 RESID 152 (K): CA 58.601 58.601 57.038 1.563 RESID 152 (K): CB 31.785 31.785 32.923 -1.138 RESID 152 (K): H 8.169 8.169 8.172 -0.003 RESID 153 (E): N 119.081 119.081 121.183 -2.102 RESID 153 (E): HA 4.395 4.395 4.331 0.064 RESID 153 (E): CA 54.216 54.216 56.988 -2.772 RESID 153 (E): CB 30.738 30.738 30.379 0.359 RESID 153 (E): H 7.960 7.960 7.722 0.238 RESID 154 (D): N 121.884 121.884 123.607 -1.723 RESID 154 (D): HA 4.232 4.232 4.754 -0.522 RESID 154 (D): CA 56.100 56.100 54.285 1.815 RESID 154 (D): CB 40.540 40.540 42.184 -1.644 RESID 154 (D): H 8.149 8.149 8.506 -0.357 RESID 155 (V): N 129.777 129.777 124.434 5.343 RESID 155 (V): HA 4.439 4.439 4.896 -0.457 RESID 155 (V): CA 62.311 62.311 61.101 1.210 RESID 155 (V): CB 31.469 31.469 32.458 -0.989 RESID 155 (V): H 10.043 10.043 8.877 1.166 RESID 156 (I): N 125.807 125.807 123.876 1.931 RESID 156 (I): HA 4.412 4.412 5.239 -0.827 RESID 156 (I): CA 60.685 60.685 58.781 1.904 RESID 156 (I): CB 42.914 42.914 42.815 0.100 RESID 156 (I): H 8.252 8.252 9.669 -1.417 RESID 157 (I): N 126.581 126.581 125.973 0.608 RESID 157 (I): HA 3.679 3.679 4.321 -0.642 RESID 157 (I): CA 62.505 62.505 61.848 0.657 RESID 157 (I): CB 36.372 36.372 36.608 -0.236 RESID 157 (I): H 9.168 9.168 9.048 0.120 RESID 158 (E): N 130.185 130.185 128.018 2.167 RESID 158 (E): HA 4.040 4.040 4.255 -0.215 RESID 158 (E): CA 58.906 58.906 58.592 0.314 RESID 158 (E): CB 29.998 29.998 30.748 -0.750 RESID 158 (E): H 8.910 8.910 8.769 0.141 RESID 159 (S): N 108.037 108.037 111.393 -3.356 RESID 159 (S): HA 4.399 4.399 4.659 -0.260 RESID 159 (S): CA 57.505 57.505 57.735 -0.230 RESID 159 (S): CB 64.403 64.403 64.736 -0.333 RESID 159 (S): H 7.772 7.772 8.028 -0.256 RESID 160 (V): N 119.790 119.790 121.174 -1.384 RESID 160 (V): HA 5.175 5.175 5.341 -0.166 RESID 160 (V): CA 60.565 60.565 61.018 -0.453 RESID 160 (V): CB 35.015 35.015 36.241 -1.226 RESID 160 (V): H 7.681 7.681 8.605 -0.924 RESID 161 (T): N 122.628 122.628 122.742 -0.114 RESID 161 (T): HA 4.662 4.662 4.774 -0.112 RESID 161 (T): CA 61.452 61.452 61.390 0.062 RESID 161 (T): CB 70.781 70.781 71.304 -0.523 RESID 161 (T): H 8.817 8.817 9.393 -0.577 RESID 162 (V): N 129.304 129.304 127.974 1.330 RESID 162 (V): HA 4.487 4.487 4.468 0.019 RESID 162 (V): CA 61.757 61.757 62.487 -0.730 RESID 162 (V): CB 32.482 32.482 32.016 0.466 RESID 162 (V): H 9.075 9.075 8.657 0.418 RESID 163 (S): N 123.979 123.979 123.933 0.046 RESID 163 (S): HA 4.601 4.601 4.768 -0.167 RESID 163 (S): CA 57.521 57.521 56.794 0.727 RESID 163 (S): CB 64.409 64.409 64.656 -0.247 RESID 163 (S): H 8.727 8.727 8.741 -0.014 N HA C CA CB H RESID 3 (T): -2.511 0.190 ----- -0.714 0.751 -0.199 RESID 4 (F): -0.547 -0.178 ----- -1.036 -1.570 0.260 RESID 5 (H): 0.881 0.254 ----- -0.813 -3.697 -0.553 RESID 6 (T): -1.890 0.996 ----- 0.686 0.922 -0.238 RESID 7 (N): -4.450 0.000 ----- -0.471 -2.560 0.336 RESID 8 (H): 1.508 -0.267 ----- -0.246 1.246 1.018 RESID 9 (G): 1.992 ----- ----- -0.895 ----- -0.304 RESID 10 (D): 2.287 0.356 ----- -0.358 -0.375 0.378 RESID 11 (I): -2.459 -0.199 ----- 0.993 -0.492 -0.147 RESID 12 (V): 3.971 -0.068 ----- 1.260 -2.057 -0.125 RESID 13 (I): 1.437 -0.037 ----- 0.275 0.072 0.525 RESID 14 (K): 0.245 0.306 ----- -0.642 0.654 -0.093 RESID 15 (T): -4.191 -0.087 ----- -0.793 -0.296 -0.129 RESID 16 (F): -1.323 0.550 ----- -1.346 -0.529 -0.510 RESID 17 (D): -2.595 -0.787 ----- 0.407 -2.023 1.021 RESID 18 (D): -6.526 -0.210 ----- -1.130 -1.004 -0.193 RESID 19 (K): 1.922 0.074 ----- -0.689 0.890 -0.752 RESID 20 (A): 2.171 -0.404 ----- -0.862 -0.637 -0.598 RESID 21 (P): ----- 0.148 ----- 0.603 -0.279 ----- RESID 22 (E): 4.026 -0.158 ----- 0.507 -0.452 1.770 RESID 23 (T): 4.073 -0.492 ----- -0.799 -0.984 0.518 RESID 24 (V): 3.301 -0.147 ----- 1.251 -0.684 0.870 RESID 25 (K): 0.865 -0.115 ----- 0.908 -0.165 -0.684 RESID 26 (N): -0.792 -0.436 ----- 0.405 2.180 -0.238 RESID 27 (F): -1.947 0.112 ----- -0.886 0.606 0.009 RESID 28 (L): 1.062 -0.227 ----- -0.208 -0.184 0.621 RESID 29 (D): 2.329 -0.056 ----- 0.194 -1.371 -0.201 RESID 30 (Y): -0.604 -0.291 ----- 0.383 -0.465 -0.327 RESID 31 (C): -2.879 -0.298 ----- 1.013 -0.215 0.142 RESID 32 (R): 0.936 -0.294 ----- 0.831 0.291 0.818 RESID 33 (E): -0.074 -0.146 ----- -0.142 -0.183 0.033 RESID 34 (G): 0.844 ----- ----- 0.181 ----- -0.042 RESID 35 (F): 0.580 -0.553 ----- 1.458 0.829 -0.291 RESID 36 (Y): -4.050 -0.041 ----- -1.924 -0.738 -1.149 RESID 37 (N): 3.918 -0.842 ----- -0.706 -2.730 -0.689 RESID 38 (N): 5.456 -1.081 ----- 2.915 -0.785 1.303 RESID 39 (T): -7.014 -0.361 ----- 0.665 1.084 -0.205 RESID 40 (I): -5.752 0.472 ----- 0.234 -2.305 -0.147 RESID 41 (F): 1.551 0.075 ----- 0.878 -3.510 -0.151 RESID 42 (H): 2.858 -0.556 ----- 0.883 0.371 -0.775 RESID 43 (R): 1.025 0.082 ----- -0.104 1.830 -0.010 RESID 44 (V): 3.130 -0.276 ----- 2.421 0.944 0.911 RESID 45 (I): -1.346 -0.238 ----- 0.362 -2.311 -0.282 RESID 46 (N): 2.710 -0.386 ----- -0.080 -2.217 0.464 RESID 47 (G): 1.967 ----- ----- 0.180 ----- -1.377 RESID 48 (F): -2.258 0.304 ----- 1.434 -2.757 0.187 RESID 49 (M): 0.181 0.482 ----- 1.722 1.870 1.418 RESID 50 (I): -2.389 -0.161 ----- 0.675 -1.154 0.030 RESID 51 (Q): 3.829 0.178 ----- 0.231 -1.208 1.227 RESID 52 (G): 3.130 ----- ----- 1.176 ----- -0.279 RESID 53 (G): 0.280 ----- ----- -0.042 ----- 0.195 RESID 54 (G): 22.922 ----- ----- -0.006 ----- 0.568 RESID 55 (F): 4.730 -0.148 ----- 0.456 -0.849 1.920 RESID 56 (E): 0.251 -0.255 ----- 0.583 -0.470 0.459 RESID 57 (P): ----- -0.325 ----- 0.359 -0.708 ----- RESID 58 (G): 9.156 ----- ----- 0.050 ----- 1.393 RESID 59 (M): -2.113 0.064 ----- -1.214 -3.173 0.087 RESID 60 (K): -0.119 0.091 ----- -1.053 -0.318 -0.733 RESID 61 (Q): 3.464 -0.803 ----- 0.580 -0.878 0.218 RESID 62 (K): 1.426 -0.143 ----- 0.903 0.188 -0.760 RESID 63 (A): 1.817 -0.217 ----- 1.201 0.946 -0.270 RESID 64 (T): -3.733 0.028 ----- -1.636 2.284 0.326 RESID 65 (K): -7.623 -0.082 ----- 0.272 -2.867 -0.317 RESID 66 (E): -0.371 0.030 ----- -0.343 0.100 -0.654 RESID 67 (P): ----- 0.408 ----- -1.215 0.637 ----- RESID 68 (I): -11.912 0.108 ----- -1.615 2.383 -0.578 RESID 69 (K): -2.487 -0.565 ----- -0.473 -1.053 -0.441 RESID 70 (N): 6.675 -0.577 ----- -0.333 -1.789 1.623 RESID 71 (E): 1.719 0.062 ----- -0.485 -0.036 -0.577 RESID 72 (A): -1.257 -0.016 ----- 1.201 -1.020 0.976 RESID 73 (N): -2.954 -0.117 ----- 0.432 -1.298 -0.277 RESID 74 (N): 2.489 -0.337 ----- 0.641 -1.099 0.676 RESID 75 (G): 0.030 ----- ----- 0.226 ----- 0.452 RESID 76 (L): -0.627 -0.111 ----- -0.083 -1.764 -0.250 RESID 77 (K): 3.523 -0.277 ----- 0.092 -1.192 -0.079 RESID 78 (N): 2.464 -0.428 ----- 1.258 -2.264 0.291 RESID 79 (T): 0.922 -0.530 ----- 0.614 -1.718 -0.206 RESID 80 (R): -0.714 -0.684 ----- 0.750 -1.148 0.040 RESID 81 (G): 0.611 ----- ----- -0.095 ----- -0.272 RESID 82 (T): -1.231 0.007 ----- 1.826 0.748 0.441 RESID 83 (L): -1.480 -0.211 ----- 0.458 -2.562 -0.357 RESID 84 (A): -1.706 0.274 ----- -0.806 1.341 0.019 RESID 85 (M): -3.686 0.538 ----- -0.271 -2.359 -0.583 RESID 86 (A): -0.434 -0.070 ----- -1.066 -1.078 -0.455 RESID 87 (R): -7.002 -0.287 ----- 0.650 -3.066 -0.604 RESID 88 (T): -3.243 0.304 ----- -4.192 -1.200 -0.509 RESID 89 (Q): -0.560 -0.571 ----- 1.927 -1.917 -0.122 RESID 90 (A): -0.949 -0.094 ----- -0.594 -0.905 -0.246 RESID 91 (P): ----- -0.376 ----- 0.992 -1.069 ----- RESID 92 (H): 4.402 0.034 ----- -1.113 -0.536 -0.013 RESID 93 (S): -6.411 -0.256 ----- 0.053 2.320 -1.299 RESID 94 (A): 4.927 -0.967 ----- 3.279 -0.713 1.286 RESID 95 (T): -6.895 0.215 ----- -3.833 0.371 0.377 RESID 96 (A): 0.419 -0.466 ----- 0.105 3.036 -0.328 RESID 97 (Q): -4.542 -0.144 ----- 1.114 0.684 -0.392 RESID 98 (F): -1.114 0.195 ----- -0.930 0.242 -0.396 RESID 99 (F): 1.836 0.413 ----- -0.520 1.873 0.833 RESID 100 (I): -2.592 -0.004 ----- -0.750 -0.020 0.085 RESID 101 (N): -1.526 -0.373 ----- 2.481 1.355 -0.331 RESID 102 (V): -0.223 0.350 ----- -1.014 -1.943 -0.225 RESID 103 (V): 4.125 -0.085 ----- 1.014 0.318 0.803 RESID 104 (D): -4.361 -0.427 ----- 0.614 -1.895 -0.308 RESID 105 (N): 5.428 0.299 ----- -0.687 0.060 0.232 RESID 106 (D): 0.422 -0.325 ----- 0.448 -0.673 -0.648 RESID 107 (F): -1.837 0.044 ----- -1.729 -0.951 -0.309 RESID 108 (L): 3.080 -0.031 ----- -0.893 0.804 -0.244 RESID 109 (N): -1.737 0.214 ----- -0.194 -1.067 -0.379 RESID 110 (F): 4.600 -0.567 ----- 0.014 -0.521 -0.104 RESID 111 (S): 1.105 -0.197 ----- -0.301 0.452 1.197 RESID 112 (G): 2.941 ----- ----- 0.471 ----- -1.335 RESID 113 (E): 2.481 -1.060 ----- -2.495 -2.351 0.070 RESID 114 (S): 3.848 -0.090 ----- -0.055 ----- -0.264 RESID 115 (L): -7.731 0.093 ----- 1.137 -1.147 -0.408 RESID 116 (Q): -2.326 0.025 ----- 0.207 0.093 -0.150 RESID 117 (G): 0.415 ----- ----- 0.605 ----- -0.421 RESID 118 (W): 0.283 -0.542 ----- 8.230 1.837 -0.114 RESID 119 (G): 12.674 ----- ----- 0.431 ----- -1.317 RESID 120 (Y): 1.293 0.164 ----- 0.160 -2.458 -0.444 RESID 121 (C): 3.446 -0.456 ----- 0.935 -0.476 0.531 RESID 122 (V): -24.202 0.322 ----- -0.500 0.759 0.387 RESID 123 (F): -7.079 0.249 ----- -2.655 2.073 -0.489 RESID 124 (A): 6.027 0.033 ----- 0.181 2.003 0.372 RESID 125 (E): -2.065 0.151 ----- 0.455 -0.747 0.040 RESID 126 (V): 2.594 -0.040 ----- -0.525 -0.871 0.593 RESID 127 (V): -3.313 0.217 ----- -1.857 -0.458 0.113 RESID 128 (D): 2.231 0.131 ----- 0.761 -1.327 0.000 RESID 129 (G): 3.021 ----- ----- 0.167 ----- -0.633 RESID 130 (M): 3.650 0.370 ----- -2.495 -3.022 0.564 RESID 131 (D): -1.843 -0.220 ----- -0.725 -1.616 0.264 RESID 132 (V): 4.309 -0.338 ----- 0.685 -0.551 -0.493 RESID 133 (V): 0.927 -0.390 ----- 0.184 -0.474 -0.500 RESID 134 (D): -1.169 -0.120 ----- -0.831 -1.227 0.345 RESID 135 (K): 3.732 -0.128 ----- 0.893 0.054 0.314 RESID 136 (I): 3.524 -0.345 ----- 0.664 -0.578 -0.216 RESID 137 (K): -1.659 -0.499 ----- 0.949 -1.181 0.506 RESID 138 (G): -2.251 ----- ----- -0.604 ----- -0.751 RESID 139 (V): -0.905 0.219 ----- -2.751 0.717 -0.460 RESID 140 (A): 2.301 -0.292 ----- 0.832 -1.997 0.485 RESID 141 (T): -0.242 0.088 ----- -0.459 2.338 0.133 RESID 142 (G): -2.122 ----- ----- -0.211 ----- -0.048 RESID 143 (R): -1.259 0.622 ----- -1.996 0.215 -0.335 RESID 144 (S): -0.130 -0.265 ----- -0.116 -1.466 -0.178 RESID 145 (G): 6.230 ----- ----- 0.078 ----- 0.002 RESID 146 (M): 9.258 -0.055 ----- -0.084 ----- 1.283 RESID 147 (H): 4.770 -0.390 ----- 0.865 -1.074 0.555 RESID 148 (Q): -0.780 -0.118 ----- -0.651 0.421 -0.081 RESID 149 (D): -1.829 ----- ----- ----- 0.534 -0.313 RESID 150 (V): 8.190 -0.673 ----- 0.963 -1.178 0.831 RESID 151 (P): ----- -0.261 ----- 1.259 -0.189 ----- RESID 152 (K): 4.091 -0.344 ----- 1.563 -1.138 -0.003 RESID 153 (E): -2.102 0.064 ----- -2.772 0.359 0.238 RESID 154 (D): -1.723 -0.522 ----- 1.815 -1.644 -0.357 RESID 155 (V): 5.343 -0.457 ----- 1.210 -0.989 1.166 RESID 156 (I): 1.931 -0.827 ----- 1.904 0.100 -1.417 RESID 157 (I): 0.608 -0.642 ----- 0.657 -0.236 0.120 RESID 158 (E): 2.167 -0.215 ----- 0.314 -0.750 0.141 RESID 159 (S): -3.356 -0.260 ----- -0.230 -0.333 -0.256 RESID 160 (V): -1.384 -0.166 ----- -0.453 -1.226 -0.924 RESID 161 (T): -0.114 -0.112 ----- 0.062 -0.523 -0.577 RESID 162 (V): 1.330 0.019 ----- -0.730 0.466 0.418 RESID 163 (S): 0.046 -0.167 ----- 0.727 -0.247 -0.014 DATA CS_STAT_INFO N RMS: 4.439 ppm Count: 157 Average Difference: -0.333 +/- 4.441 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 161 Average Difference: 0.115 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 161 Average Difference: -0.085 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 144 Average Difference: 0.488 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 157 Average Difference: -0.009 +/- 0.621 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.096 2.680 RESID 2 (V): HA 4.775 4.775 4.632 0.143 RESID 2 (V): CA 61.024 61.024 60.784 0.240 RESID 2 (V): CB 35.131 35.131 34.507 0.624 RESID 2 (V): H 8.961 8.961 8.814 0.147 RESID 3 (T): N 121.749 121.749 123.685 -1.936 RESID 3 (T): HA 5.053 5.053 4.896 0.157 RESID 3 (T): CA 61.176 61.176 61.667 -0.491 RESID 3 (T): CB 70.356 70.356 69.398 0.958 RESID 3 (T): H 8.912 8.912 9.053 -0.141 RESID 4 (F): N 125.726 125.726 126.576 -0.850 RESID 4 (F): HA 4.795 4.795 4.784 0.011 RESID 4 (F): CA 54.011 54.011 55.145 -1.133 RESID 4 (F): CB 38.721 38.721 40.085 -1.364 RESID 4 (F): H 9.442 9.442 9.153 0.289 RESID 5 (H): N 125.337 125.337 124.083 1.254 RESID 5 (H): HA 5.349 5.349 5.098 0.251 RESID 5 (H): CA 54.308 54.308 55.218 -0.910 RESID 5 (H): CB 26.517 26.517 29.831 -3.314 RESID 5 (H): H 8.897 8.897 9.396 -0.499 RESID 6 (T): N 115.752 115.752 117.045 -1.293 RESID 6 (T): HA 6.126 6.126 5.210 0.916 RESID 6 (T): CA 60.220 60.220 59.020 1.200 RESID 6 (T): CB 72.515 72.515 71.427 1.089 RESID 6 (T): H 7.881 7.881 8.211 -0.330 RESID 7 (N): N 119.451 119.451 124.005 -4.554 RESID 7 (N): HA 4.575 4.575 4.551 0.024 RESID 7 (N): CA 54.493 54.493 55.012 -0.519 RESID 7 (N): CB 35.334 35.334 37.915 -2.581 RESID 7 (N): H 9.334 9.334 9.100 0.234 RESID 8 (H): N 118.490 118.490 117.028 1.462 RESID 8 (H): HA 4.491 4.491 4.761 -0.270 RESID 8 (H): CA 56.790 56.790 56.889 -0.099 RESID 8 (H): CB 32.634 32.634 31.222 1.412 RESID 8 (H): H 8.663 8.663 7.617 1.046 RESID 9 (G): N 108.550 108.550 106.509 2.041 RESID 9 (G): CA 43.600 43.600 44.444 -0.844 RESID 9 (G): H 7.320 7.320 7.645 -0.325 RESID 10 (D): N 123.900 123.900 121.437 2.463 RESID 10 (D): HA 5.620 5.620 5.288 0.332 RESID 10 (D): CA 54.310 54.310 54.612 -0.302 RESID 10 (D): CB 41.500 41.500 41.861 -0.361 RESID 10 (D): H 8.857 8.857 8.490 0.367 RESID 11 (I): N 121.150 121.150 123.532 -2.382 RESID 11 (I): HA 4.336 4.336 4.606 -0.270 RESID 11 (I): CA 61.276 61.276 60.179 1.097 RESID 11 (I): CB 41.659 41.659 42.053 -0.394 RESID 11 (I): H 8.638 8.638 8.828 -0.190 RESID 12 (V): N 129.487 129.487 124.847 4.640 RESID 12 (V): HA 4.531 4.531 4.723 -0.192 RESID 12 (V): CA 62.310 62.310 60.683 1.627 RESID 12 (V): CB 32.242 32.242 34.717 -2.475 RESID 12 (V): H 8.771 8.771 8.829 -0.058 RESID 13 (I): N 127.702 127.702 126.028 1.674 RESID 13 (I): HA 4.670 4.670 4.793 -0.123 RESID 13 (I): CA 59.738 59.738 59.469 0.269 RESID 13 (I): CB 41.559 41.559 41.596 -0.037 RESID 13 (I): H 9.527 9.527 8.991 0.536 RESID 14 (K): N 126.574 126.574 126.221 0.353 RESID 14 (K): HA 4.777 4.777 4.573 0.204 RESID 14 (K): CA 53.843 53.843 54.392 -0.549 RESID 14 (K): CB 35.500 35.500 35.061 0.439 RESID 14 (K): H 8.684 8.684 8.763 -0.079 RESID 15 (T): N 113.811 113.811 117.955 -4.144 RESID 15 (T): HA 4.130 4.130 4.214 -0.084 RESID 15 (T): CA 59.806 59.806 60.975 -1.169 RESID 15 (T): CB 69.319 69.319 69.549 -0.230 RESID 15 (T): H 8.343 8.343 8.465 -0.122 RESID 16 (F): N 122.611 122.611 123.704 -1.093 RESID 16 (F): HA 5.275 5.275 4.753 0.522 RESID 16 (F): CA 53.290 53.290 54.578 -1.288 RESID 16 (F): CB 36.370 36.370 36.983 -0.613 RESID 16 (F): H 8.315 8.315 8.825 -0.510 RESID 17 (D): N 120.182 120.182 122.338 -2.156 RESID 17 (D): HA 3.762 3.762 4.557 -0.795 RESID 17 (D): CA 57.958 57.958 57.613 0.345 RESID 17 (D): CB 38.949 38.949 40.835 -1.886 RESID 17 (D): H 9.106 9.106 8.078 1.028 RESID 18 (D): N 111.686 111.686 116.915 -5.229 RESID 18 (D): HA 4.375 4.375 4.593 -0.218 RESID 18 (D): CA 55.023 55.023 55.893 -0.870 RESID 18 (D): CB 39.763 39.763 40.917 -1.154 RESID 18 (D): H 8.584 8.584 8.744 -0.160 RESID 19 (K): N 118.003 118.003 116.606 1.397 RESID 19 (K): HA 4.436 4.436 4.472 -0.036 RESID 19 (K): CA 55.387 55.387 55.527 -0.140 RESID 19 (K): CB 33.867 33.867 33.972 -0.105 RESID 19 (K): H 7.333 7.333 7.628 -0.295 RESID 20 (A): N 123.657 123.657 121.649 2.008 RESID 20 (A): HA 4.618 4.618 5.057 -0.439 RESID 20 (A): CA 50.117 50.117 50.856 -0.739 RESID 20 (A): CB 18.235 18.235 18.843 -0.608 RESID 20 (A): H 7.560 7.560 8.270 -0.710 RESID 21 (P): HA 4.424 4.424 4.277 0.147 RESID 21 (P): CA 66.277 66.277 65.642 0.635 RESID 21 (P): CB 31.508 31.508 31.921 -0.413 RESID 22 (E): N 122.557 122.557 118.598 3.959 RESID 22 (E): HA 4.012 4.012 4.166 -0.154 RESID 22 (E): CA 59.624 59.624 59.114 0.510 RESID 22 (E): CB 28.480 28.480 29.081 -0.601 RESID 22 (E): H 9.855 9.855 8.135 1.720 RESID 23 (T): N 122.201 122.201 118.360 3.841 RESID 23 (T): HA 3.584 3.584 4.018 -0.434 RESID 23 (T): CA 66.554 66.554 67.119 -0.565 RESID 23 (T): CB 67.614 67.614 68.925 -1.311 RESID 23 (T): H 9.390 9.390 8.700 0.690 RESID 24 (V): N 125.111 125.111 121.342 3.769 RESID 24 (V): HA 3.485 3.485 3.818 -0.333 RESID 24 (V): CA 68.307 68.307 66.821 1.486 RESID 24 (V): CB 30.889 30.889 31.260 -0.371 RESID 24 (V): H 9.359 9.359 8.458 0.901 RESID 25 (K): N 121.050 121.050 120.634 0.416 RESID 25 (K): HA 3.868 3.868 3.947 -0.079 RESID 25 (K): CA 60.239 60.239 59.452 0.787 RESID 25 (K): CB 31.697 31.697 31.954 -0.257 RESID 25 (K): H 7.686 7.686 8.489 -0.802 RESID 26 (N): N 116.337 116.337 117.876 -1.539 RESID 26 (N): HA 4.056 4.056 4.405 -0.349 RESID 26 (N): CA 56.559 56.559 56.391 0.168 RESID 26 (N): CB 40.692 40.692 38.302 2.390 RESID 26 (N): H 7.535 7.535 7.835 -0.300 RESID 27 (F): N 119.858 119.858 121.918 -2.060 RESID 27 (F): HA 4.539 4.539 4.437 0.102 RESID 27 (F): CA 60.933 60.933 61.261 -0.328 RESID 27 (F): CB 39.831 39.831 38.960 0.871 RESID 27 (F): H 7.867 7.867 8.237 -0.370 RESID 28 (L): N 120.761 120.761 119.375 1.386 RESID 28 (L): HA 3.743 3.743 3.762 -0.019 RESID 28 (L): CA 57.868 57.868 57.941 -0.073 RESID 28 (L): CB 41.254 41.254 41.348 -0.094 RESID 28 (L): H 9.377 9.377 8.685 0.692 RESID 29 (D): N 121.607 121.607 120.599 1.008 RESID 29 (D): HA 4.295 4.295 4.339 -0.044 RESID 29 (D): CA 57.829 57.829 57.676 0.152 RESID 29 (D): CB 39.026 39.026 40.338 -1.312 RESID 29 (D): H 8.374 8.374 8.621 -0.247 RESID 30 (Y): N 118.959 118.959 119.569 -0.610 RESID 30 (Y): HA 4.005 4.005 4.342 -0.337 RESID 30 (Y): CA 61.747 61.747 61.487 0.260 RESID 30 (Y): CB 37.739 37.739 38.389 -0.650 RESID 30 (Y): H 7.287 7.287 7.933 -0.646 RESID 31 (C): N 116.202 116.202 119.117 -2.915 RESID 31 (C): HA 4.034 4.034 4.298 -0.264 RESID 31 (C): CA 64.403 64.403 63.433 0.970 RESID 31 (C): CB 27.221 27.221 27.348 -0.127 RESID 31 (C): H 8.336 8.336 8.329 0.007 RESID 32 (R): N 121.949 121.949 120.698 1.251 RESID 32 (R): HA 3.862 3.862 4.101 -0.239 RESID 32 (R): CA 59.719 59.719 58.653 1.066 RESID 32 (R): CB 30.374 30.374 29.894 0.480 RESID 32 (R): H 9.077 9.077 8.306 0.771 RESID 33 (E): N 116.667 116.667 116.888 -0.221 RESID 33 (E): HA 4.187 4.187 4.376 -0.189 RESID 33 (E): CA 56.448 56.448 56.403 0.045 RESID 33 (E): CB 29.258 29.258 29.900 -0.642 RESID 33 (E): H 7.920 7.920 7.713 0.207 RESID 34 (G): N 107.273 107.273 106.565 0.708 RESID 34 (G): CA 45.398 45.398 45.257 0.141 RESID 34 (G): H 7.533 7.533 7.610 -0.077 RESID 35 (F): N 122.134 122.134 121.471 0.663 RESID 35 (F): HA 3.665 3.665 4.305 -0.640 RESID 35 (F): CA 61.605 61.605 59.803 1.802 RESID 35 (F): CB 40.070 40.070 39.359 0.711 RESID 35 (F): H 8.129 8.129 8.479 -0.350 RESID 36 (Y): N 111.250 111.250 116.051 -4.801 RESID 36 (Y): HA 4.324 4.324 4.376 -0.052 RESID 36 (Y): CA 57.678 57.678 59.893 -2.215 RESID 36 (Y): CB 37.460 37.460 38.232 -0.772 RESID 36 (Y): H 7.355 7.355 8.549 -1.194 RESID 37 (N): N 121.890 121.890 117.436 4.454 RESID 37 (N): HA 3.825 3.825 4.694 -0.869 RESID 37 (N): CA 54.179 54.179 54.580 -0.401 RESID 37 (N): CB 35.855 35.855 38.462 -2.607 RESID 37 (N): H 7.106 7.106 7.719 -0.613 RESID 38 (N): N 121.572 121.572 116.342 5.230 RESID 38 (N): HA 4.048 4.048 5.100 -1.052 RESID 38 (N): CA 54.720 54.720 52.023 2.697 RESID 38 (N): CB 38.538 38.538 39.527 -0.989 RESID 38 (N): H 9.235 9.235 7.864 1.371 RESID 39 (T): N 104.540 104.540 111.880 -7.340 RESID 39 (T): HA 5.006 5.006 5.339 -0.333 RESID 39 (T): CA 59.979 59.979 59.462 0.517 RESID 39 (T): CB 72.789 72.789 71.341 1.448 RESID 39 (T): H 7.328 7.328 7.550 -0.222 RESID 40 (I): N 108.904 108.904 114.355 -5.451 RESID 40 (I): HA 5.669 5.669 5.190 0.479 RESID 40 (I): CA 58.800 58.800 58.649 0.151 RESID 40 (I): CB 39.724 39.724 42.141 -2.417 RESID 40 (I): H 7.943 7.943 8.072 -0.129 RESID 41 (F): N 122.068 122.068 121.064 1.004 RESID 41 (F): HA 4.960 4.960 4.751 0.209 RESID 41 (F): CA 58.817 58.817 58.322 0.496 RESID 41 (F): CB 37.410 37.410 39.066 -1.656 RESID 41 (F): H 8.289 8.289 8.658 -0.369 RESID 42 (H): N 121.477 121.477 123.224 -1.747 RESID 42 (H): HA 4.276 4.276 4.552 -0.276 RESID 42 (H): CA 56.598 56.598 57.799 -1.201 RESID 42 (H): CB 31.663 31.663 32.020 -0.357 RESID 42 (H): H 7.862 7.862 8.622 -0.760 RESID 43 (R): N 123.403 123.403 117.041 6.362 RESID 43 (R): HA 4.616 4.616 4.573 0.043 RESID 43 (R): CA 55.318 55.318 55.121 0.197 RESID 43 (R): CB 32.275 32.275 33.768 -1.493 RESID 43 (R): H 6.933 6.933 7.653 -0.720 RESID 44 (V): N 129.359 129.359 123.006 6.353 RESID 44 (V): HA 4.140 4.140 4.534 -0.394 RESID 44 (V): CA 62.374 62.374 61.246 1.127 RESID 44 (V): CB 35.191 35.191 35.099 0.092 RESID 44 (V): H 9.023 9.023 8.402 0.621 RESID 45 (I): N 126.532 126.532 128.067 -1.535 RESID 45 (I): HA 4.236 4.236 4.444 -0.208 RESID 45 (I): CA 60.464 60.464 60.312 0.152 RESID 45 (I): CB 39.950 39.950 42.001 -2.051 RESID 45 (I): H 8.243 8.243 8.173 0.070 RESID 46 (N): N 128.015 128.015 127.087 0.928 RESID 46 (N): HA 4.161 4.161 4.567 -0.406 RESID 46 (N): CA 54.341 54.341 54.090 0.251 RESID 46 (N): CB 36.674 36.674 38.654 -1.980 RESID 46 (N): H 9.127 9.127 8.716 0.411 RESID 47 (G): N 110.314 110.314 107.228 3.086 RESID 47 (G): CA 45.630 45.630 45.527 0.103 RESID 47 (G): H 7.542 7.542 8.862 -1.320 RESID 48 (F): N 116.701 116.701 118.813 -2.112 RESID 48 (F): HA 5.142 5.142 4.829 0.313 RESID 48 (F): CA 57.500 57.500 56.247 1.253 RESID 48 (F): CB 38.328 38.328 41.179 -2.851 RESID 48 (F): H 7.800 7.800 7.752 0.048 RESID 49 (M): N 117.710 117.710 117.727 -0.017 RESID 49 (M): HA 5.027 5.027 4.568 0.459 RESID 49 (M): CA 55.009 55.009 53.193 1.816 RESID 49 (M): CB 35.120 35.120 33.544 1.576 RESID 49 (M): H 8.363 8.363 6.952 1.411 RESID 50 (I): N 110.774 110.774 113.070 -2.296 RESID 50 (I): HA 4.867 4.867 5.028 -0.161 RESID 50 (I): CA 59.735 59.735 59.365 0.370 RESID 50 (I): CB 40.261 40.261 40.966 -0.705 RESID 50 (I): H 7.749 7.749 7.747 0.002 RESID 51 (Q): N 127.997 127.997 125.290 2.707 RESID 51 (Q): HA 5.201 5.201 5.036 0.165 RESID 51 (Q): CA 54.052 54.052 53.869 0.183 RESID 51 (Q): CB 31.684 31.684 33.098 -1.414 RESID 51 (Q): H 9.198 9.198 8.525 0.673 RESID 52 (G): N 111.413 111.413 108.049 3.364 RESID 52 (G): CA 45.293 45.293 44.288 1.005 RESID 52 (G): H 8.037 8.037 8.500 -0.463 RESID 53 (G): N 106.177 106.177 106.049 0.128 RESID 53 (G): CA 46.077 46.077 46.262 -0.185 RESID 53 (G): H 8.334 8.334 8.295 0.039 RESID 54 (G): N 129.939 129.939 106.960 22.979 RESID 54 (G): CA 44.412 44.412 44.337 0.075 RESID 54 (G): H 9.068 9.068 8.495 0.573 RESID 55 (F): N 121.195 121.195 116.510 4.685 RESID 55 (F): HA 4.887 4.887 4.864 0.023 RESID 55 (F): CA 56.698 56.698 56.262 0.436 RESID 55 (F): CB 41.846 41.846 42.547 -0.701 RESID 55 (F): H 9.329 9.329 7.329 2.000 RESID 56 (E): N 120.126 120.126 119.618 0.508 RESID 56 (E): HA 4.848 4.848 5.149 -0.301 RESID 56 (E): CA 54.199 54.199 53.372 0.827 RESID 56 (E): CB 29.452 29.452 30.135 -0.683 RESID 56 (E): H 8.531 8.531 8.073 0.458 RESID 57 (P): HA 3.990 3.990 4.333 -0.343 RESID 57 (P): CA 64.863 64.863 64.504 0.359 RESID 57 (P): CB 30.868 30.868 31.665 -0.797 RESID 58 (G): N 113.477 113.477 104.578 8.899 RESID 58 (G): CA 44.366 44.366 44.317 0.049 RESID 58 (G): H 9.454 9.454 8.031 1.423 RESID 59 (M): N 114.007 114.007 116.884 -2.877 RESID 59 (M): HA 3.946 3.946 3.873 0.073 RESID 59 (M): CA 54.650 54.650 55.586 -0.935 RESID 59 (M): CB 25.875 25.875 28.998 -3.123 RESID 59 (M): H 8.027 8.027 7.922 0.105 RESID 60 (K): N 120.420 120.420 120.599 -0.179 RESID 60 (K): HA 4.466 4.466 4.504 -0.038 RESID 60 (K): CA 54.958 54.958 55.628 -0.670 RESID 60 (K): CB 32.310 32.310 33.045 -0.735 RESID 60 (K): H 6.996 6.996 7.692 -0.696 RESID 61 (Q): N 130.250 130.250 126.754 3.496 RESID 61 (Q): HA 3.386 3.386 4.291 -0.905 RESID 61 (Q): CA 56.779 56.779 56.266 0.513 RESID 61 (Q): CB 28.441 28.441 29.432 -0.991 RESID 61 (Q): H 8.965 8.965 8.748 0.217 RESID 62 (K): N 126.196 126.196 124.987 1.209 RESID 62 (K): HA 4.130 4.130 4.301 -0.171 RESID 62 (K): CA 56.690 56.690 55.821 0.869 RESID 62 (K): CB 32.772 32.772 32.533 0.239 RESID 62 (K): H 7.323 7.323 8.141 -0.818 RESID 63 (A): N 127.588 127.588 125.375 2.213 RESID 63 (A): HA 4.284 4.284 4.454 -0.170 RESID 63 (A): CA 52.645 52.645 51.684 0.961 RESID 63 (A): CB 18.373 18.373 17.076 1.297 RESID 63 (A): H 8.458 8.458 8.800 -0.342 RESID 64 (T): N 111.370 111.370 115.191 -3.821 RESID 64 (T): HA 4.550 4.550 4.449 0.101 RESID 64 (T): CA 60.554 60.554 62.314 -1.760 RESID 64 (T): CB 71.700 71.700 69.407 2.293 RESID 64 (T): H 8.122 8.122 7.911 0.211 RESID 65 (K): N 118.451 118.451 126.370 -7.919 RESID 65 (K): HA 4.419 4.419 4.483 -0.064 RESID 65 (K): CA 55.346 55.346 54.938 0.408 RESID 65 (K): CB 32.482 32.482 35.281 -2.799 RESID 65 (K): H 7.879 7.879 8.446 -0.567 RESID 66 (E): N 118.805 118.805 118.953 -0.148 RESID 66 (E): HA 4.157 4.157 4.119 0.038 RESID 66 (E): CA 55.882 55.882 56.277 -0.395 RESID 66 (E): CB 28.350 28.350 28.211 0.139 RESID 66 (E): H 7.872 7.872 8.538 -0.666 RESID 67 (P): HA 4.854 4.854 4.512 0.342 RESID 67 (P): CA 62.155 62.155 63.256 -1.101 RESID 67 (P): CB 32.690 32.690 32.241 0.449 RESID 68 (I): N 112.686 112.686 122.970 -10.284 RESID 68 (I): HA 4.437 4.437 4.424 0.013 RESID 68 (I): CA 58.971 58.971 60.083 -1.111 RESID 68 (I): CB 41.525 41.525 39.629 1.896 RESID 68 (I): H 8.235 8.235 8.840 -0.605 RESID 69 (K): N 121.199 121.199 123.453 -2.254 RESID 69 (K): HA 3.941 3.941 4.636 -0.695 RESID 69 (K): CA 55.060 55.060 54.890 0.170 RESID 69 (K): CB 32.140 32.140 33.257 -1.117 RESID 69 (K): H 7.849 7.849 8.285 -0.436 RESID 70 (N): N 126.585 126.585 120.084 6.501 RESID 70 (N): HA 4.222 4.222 4.720 -0.498 RESID 70 (N): CA 53.328 53.328 53.942 -0.614 RESID 70 (N): CB 37.137 37.137 38.617 -1.480 RESID 70 (N): H 10.816 10.816 9.017 1.799 RESID 71 (E): N 126.223 126.223 124.776 1.447 RESID 71 (E): HA 4.653 4.653 4.570 0.083 RESID 71 (E): CA 55.597 55.597 56.675 -1.078 RESID 71 (E): CB 29.780 29.780 29.595 0.185 RESID 71 (E): H 8.202 8.202 8.848 -0.646 RESID 72 (A): N 120.736 120.736 123.290 -2.554 RESID 72 (A): HA 4.232 4.232 4.201 0.031 RESID 72 (A): CA 55.120 55.120 54.489 0.631 RESID 72 (A): CB 18.506 18.506 19.003 -0.496 RESID 72 (A): H 9.149 9.149 8.399 0.750 RESID 73 (N): N 114.744 114.744 116.149 -1.405 RESID 73 (N): HA 3.181 3.181 3.013 0.168 RESID 73 (N): CA 52.331 52.331 53.897 -1.566 RESID 73 (N): CB 34.676 34.676 37.466 -2.790 RESID 73 (N): H 7.892 7.892 8.369 -0.477 RESID 74 (N): N 119.796 119.796 117.907 1.889 RESID 74 (N): HA 4.379 4.379 4.531 -0.152 RESID 74 (N): CA 52.767 52.767 53.184 -0.417 RESID 74 (N): CB 38.415 38.415 38.198 0.217 RESID 74 (N): H 8.408 8.408 7.522 0.886 RESID 75 (G): N 108.891 108.891 107.849 1.042 RESID 75 (G): CA 45.627 45.627 45.417 0.210 RESID 75 (G): H 7.971 7.971 7.845 0.126 RESID 76 (L): N 120.602 120.602 120.676 -0.074 RESID 76 (L): HA 4.311 4.311 4.277 0.034 RESID 76 (L): CA 54.599 54.599 55.120 -0.521 RESID 76 (L): CB 41.088 41.088 42.480 -1.392 RESID 76 (L): H 7.734 7.734 8.120 -0.386 RESID 77 (K): N 121.982 121.982 119.289 2.693 RESID 77 (K): HA 4.450 4.450 4.775 -0.325 RESID 77 (K): CA 55.001 55.001 54.820 0.181 RESID 77 (K): CB 34.700 34.700 35.649 -0.949 RESID 77 (K): H 8.161 8.161 8.194 -0.033 RESID 78 (N): N 124.764 124.764 123.257 1.507 RESID 78 (N): HA 4.667 4.667 5.022 -0.355 RESID 78 (N): CA 54.314 54.314 53.165 1.149 RESID 78 (N): CB 37.130 37.130 39.133 -2.003 RESID 78 (N): H 9.564 9.564 9.375 0.189 RESID 79 (T): N 114.955 114.955 114.602 0.353 RESID 79 (T): HA 4.263 4.263 4.846 -0.583 RESID 79 (T): CA 60.774 60.774 60.187 0.587 RESID 79 (T): CB 70.347 70.347 71.887 -1.540 RESID 79 (T): H 8.190 8.190 8.002 0.188 RESID 80 (R): N 124.080 124.080 123.082 0.998 RESID 80 (R): HA 3.203 3.203 4.090 -0.887 RESID 80 (R): CA 58.487 58.487 55.742 2.745 RESID 80 (R): CB 28.909 28.909 28.893 0.016 RESID 80 (R): H 9.203 9.203 9.267 -0.064 RESID 81 (G): N 115.741 115.741 115.507 0.234 RESID 81 (G): CA 45.071 45.071 45.127 -0.056 RESID 81 (G): H 8.976 8.976 9.175 -0.199 RESID 82 (T): N 110.362 110.362 110.727 -0.365 RESID 82 (T): HA 4.623 4.623 4.650 -0.027 RESID 82 (T): CA 61.694 61.694 59.710 1.984 RESID 82 (T): CB 72.230 72.230 71.845 0.385 RESID 82 (T): H 8.070 8.070 7.415 0.655 RESID 83 (L): N 121.341 121.341 121.897 -0.556 RESID 83 (L): HA 5.219 5.219 5.302 -0.083 RESID 83 (L): CA 54.350 54.350 53.858 0.492 RESID 83 (L): CB 43.519 43.519 46.129 -2.610 RESID 83 (L): H 7.918 7.918 8.331 -0.413 RESID 84 (A): N 121.663 121.663 123.524 -1.861 RESID 84 (A): HA 5.517 5.517 5.302 0.215 RESID 84 (A): CA 49.069 49.069 49.617 -0.548 RESID 84 (A): CB 23.985 23.985 22.732 1.253 RESID 84 (A): H 8.053 8.053 8.124 -0.071 RESID 85 (M): N 115.338 115.338 117.107 -1.769 RESID 85 (M): HA 5.241 5.241 4.921 0.320 RESID 85 (M): CA 52.707 52.707 55.172 -2.465 RESID 85 (M): CB 29.801 29.801 33.590 -3.788 RESID 85 (M): H 7.539 7.539 8.105 -0.566 RESID 86 (A): N 126.558 126.558 124.425 2.133 RESID 86 (A): HA 4.683 4.683 4.942 -0.259 RESID 86 (A): CA 51.207 51.207 50.874 0.333 RESID 86 (A): CB 19.416 19.416 20.837 -1.421 RESID 86 (A): H 8.287 8.287 8.628 -0.341 RESID 87 (R): N 113.623 113.623 117.448 -3.825 RESID 87 (R): HA 4.634 4.634 4.829 -0.195 RESID 87 (R): CA 55.768 55.768 55.033 0.735 RESID 87 (R): CB 29.722 29.722 32.527 -2.805 RESID 87 (R): H 8.031 8.031 8.345 -0.314 RESID 88 (T): N 111.627 111.627 115.354 -3.727 RESID 88 (T): HA 4.624 4.624 4.139 0.485 RESID 88 (T): CA 60.554 60.554 64.505 -3.951 RESID 88 (T): CB 68.430 68.430 69.467 -1.037 RESID 88 (T): H 7.892 7.892 8.506 -0.614 RESID 89 (Q): N 117.361 117.361 116.394 0.967 RESID 89 (Q): HA 3.851 3.851 4.451 -0.600 RESID 89 (Q): CA 58.911 58.911 56.403 2.508 RESID 89 (Q): CB 28.370 28.370 29.972 -1.602 RESID 89 (Q): H 8.188 8.188 8.191 -0.003 RESID 90 (A): N 122.998 122.998 124.888 -1.890 RESID 90 (A): HA 4.345 4.345 4.705 -0.360 RESID 90 (A): CA 49.726 49.726 49.819 -0.093 RESID 90 (A): CB 17.174 17.174 18.519 -1.345 RESID 90 (A): H 7.962 7.962 7.899 0.063 RESID 91 (P): HA 3.468 3.468 3.898 -0.430 RESID 91 (P): CA 65.437 65.437 64.061 1.376 RESID 91 (P): CB 29.969 29.969 31.312 -1.343 RESID 92 (H): N 118.470 118.470 113.907 4.563 RESID 92 (H): HA 4.824 4.824 4.909 -0.085 RESID 92 (H): CA 54.201 54.201 54.941 -0.740 RESID 92 (H): CB 28.309 28.309 29.126 -0.817 RESID 92 (H): H 7.977 7.977 7.771 0.206 RESID 93 (S): N 108.425 108.425 115.089 -6.664 RESID 93 (S): HA 4.380 4.380 4.625 -0.245 RESID 93 (S): CA 57.696 57.696 57.859 -0.163 RESID 93 (S): CB 65.924 65.924 63.656 2.268 RESID 93 (S): H 6.374 6.374 7.689 -1.315 RESID 94 (A): N 130.109 130.109 124.900 5.209 RESID 94 (A): HA 4.276 4.276 5.025 -0.749 RESID 94 (A): CA 54.173 54.173 51.170 3.003 RESID 94 (A): CB 20.366 20.366 19.901 0.465 RESID 94 (A): H 8.543 8.543 7.343 1.200 RESID 95 (T): N 110.794 110.794 115.973 -5.179 RESID 95 (T): HA 4.722 4.722 4.516 0.206 RESID 95 (T): CA 59.725 59.725 63.348 -3.623 RESID 95 (T): CB 70.157 70.157 69.904 0.252 RESID 95 (T): H 8.925 8.925 8.410 0.515 RESID 96 (A): N 121.615 121.615 122.102 -0.487 RESID 96 (A): HA 4.427 4.427 4.837 -0.410 RESID 96 (A): CA 51.536 51.536 51.875 -0.339 RESID 96 (A): CB 23.216 23.216 19.752 3.464 RESID 96 (A): H 7.954 7.954 8.252 -0.298 RESID 97 (Q): N 115.548 115.548 119.603 -4.055 RESID 97 (Q): HA 4.629 4.629 5.103 -0.474 RESID 97 (Q): CA 57.388 57.388 54.883 2.505 RESID 97 (Q): CB 30.757 30.757 30.701 0.056 RESID 97 (Q): H 7.866 7.866 8.068 -0.202 RESID 98 (F): N 117.593 117.593 119.610 -2.017 RESID 98 (F): HA 5.788 5.788 5.498 0.290 RESID 98 (F): CA 54.655 54.655 55.957 -1.302 RESID 98 (F): CB 43.225 43.225 43.197 0.028 RESID 98 (F): H 7.623 7.623 8.471 -0.848 RESID 99 (F): N 116.226 116.226 114.638 1.588 RESID 99 (F): HA 5.732 5.732 5.273 0.459 RESID 99 (F): CA 55.049 55.049 55.645 -0.596 RESID 99 (F): CB 44.020 44.020 42.228 1.792 RESID 99 (F): H 9.518 9.518 8.801 0.717 RESID 100 (I): N 117.687 117.687 120.272 -2.585 RESID 100 (I): HA 4.827 4.827 4.845 -0.018 RESID 100 (I): CA 59.349 59.349 60.157 -0.808 RESID 100 (I): CB 39.669 39.669 39.961 -0.292 RESID 100 (I): H 9.136 9.136 9.098 0.038 RESID 101 (N): N 126.524 126.524 128.211 -1.687 RESID 101 (N): HA 4.459 4.459 4.793 -0.334 RESID 101 (N): CA 55.733 55.733 53.285 2.448 RESID 101 (N): CB 39.926 39.926 38.035 1.891 RESID 101 (N): H 8.877 8.877 9.127 -0.250 RESID 102 (V): N 117.660 117.660 123.323 -5.663 RESID 102 (V): HA 4.411 4.411 3.945 0.466 RESID 102 (V): CA 61.907 61.907 63.039 -1.132 RESID 102 (V): CB 30.370 30.370 32.661 -2.291 RESID 102 (V): H 7.700 7.700 7.975 -0.275 RESID 103 (V): N 116.637 116.637 112.099 4.538 RESID 103 (V): HA 4.353 4.353 4.435 -0.082 RESID 103 (V): CA 59.659 59.659 58.884 0.775 RESID 103 (V): CB 35.510 35.510 34.336 1.174 RESID 103 (V): H 7.753 7.753 7.153 0.600 RESID 104 (D): N 118.510 118.510 121.889 -3.379 RESID 104 (D): HA 4.255 4.255 4.655 -0.400 RESID 104 (D): CA 55.500 55.500 55.057 0.443 RESID 104 (D): CB 39.088 39.088 41.149 -2.061 RESID 104 (D): H 8.171 8.171 8.502 -0.331 RESID 105 (N): N 128.132 128.132 122.645 5.487 RESID 105 (N): HA 5.079 5.079 4.775 0.304 RESID 105 (N): CA 51.529 51.529 52.386 -0.857 RESID 105 (N): CB 39.135 39.135 39.047 0.088 RESID 105 (N): H 8.352 8.352 8.156 0.196 RESID 106 (D): N 121.636 121.636 121.203 0.433 RESID 106 (D): HA 4.271 4.271 4.600 -0.329 RESID 106 (D): CA 56.787 56.787 56.351 0.436 RESID 106 (D): CB 39.805 39.805 40.491 -0.686 RESID 106 (D): H 8.203 8.203 8.855 -0.652 RESID 107 (F): N 114.525 114.525 116.296 -1.771 RESID 107 (F): HA 4.498 4.498 4.451 0.047 RESID 107 (F): CA 57.395 57.395 59.140 -1.745 RESID 107 (F): CB 36.780 36.780 37.737 -0.957 RESID 107 (F): H 7.388 7.388 7.708 -0.320 RESID 108 (L): N 121.576 121.576 118.499 3.077 RESID 108 (L): HA 4.466 4.466 4.484 -0.018 RESID 108 (L): CA 54.478 54.478 55.304 -0.826 RESID 108 (L): CB 42.099 42.099 41.233 0.866 RESID 108 (L): H 7.163 7.163 7.416 -0.253 RESID 109 (N): N 116.121 116.121 117.977 -1.856 RESID 109 (N): HA 5.149 5.149 4.916 0.233 RESID 109 (N): CA 52.970 52.970 53.240 -0.270 RESID 109 (N): CB 38.119 38.119 39.175 -1.056 RESID 109 (N): H 7.312 7.312 7.703 -0.391 RESID 110 (F): N 124.182 124.182 119.660 4.522 RESID 110 (F): HA 4.252 4.252 4.817 -0.565 RESID 110 (F): CA 59.055 59.055 59.214 -0.159 RESID 110 (F): CB 39.793 39.793 40.362 -0.569 RESID 110 (F): H 8.825 8.825 8.898 -0.073 RESID 111 (S): N 122.136 122.136 120.620 1.516 RESID 111 (S): HA 4.179 4.179 4.417 -0.238 RESID 111 (S): CA 57.521 57.521 57.765 -0.244 RESID 111 (S): CB 64.617 64.617 64.254 0.363 RESID 111 (S): H 9.456 9.456 8.129 1.327 RESID 112 (G): N 110.435 110.435 108.097 2.338 RESID 112 (G): CA 45.378 45.378 45.156 0.222 RESID 112 (G): H 5.514 5.514 7.100 -1.586 RESID 113 (E): N 118.926 118.926 118.108 0.818 RESID 113 (E): HA 2.647 2.647 3.522 -0.875 RESID 113 (E): CA 54.970 54.970 57.400 -2.430 RESID 113 (E): CB 26.663 26.663 29.044 -2.381 RESID 113 (E): H 7.862 7.862 8.087 -0.225 RESID 114 (S): N 119.323 119.323 114.312 5.011 RESID 114 (S): HA 4.625 4.625 4.797 -0.172 RESID 114 (S): CA 56.279 56.279 57.183 -0.904 RESID 114 (S): H 7.621 7.621 8.041 -0.420 RESID 115 (L): N 122.373 122.373 126.722 -4.349 RESID 115 (L): HA 4.117 4.117 3.920 0.197 RESID 115 (L): CA 58.960 58.960 57.327 1.633 RESID 115 (L): CB 41.125 41.125 41.931 -0.806 RESID 115 (L): H 8.745 8.745 8.950 -0.205 RESID 116 (Q): N 114.490 114.490 116.027 -1.537 RESID 116 (Q): HA 4.262 4.262 4.281 -0.019 RESID 116 (Q): CA 57.127 57.127 56.686 0.441 RESID 116 (Q): CB 28.197 28.197 28.672 -0.475 RESID 116 (Q): H 8.292 8.292 8.337 -0.045 RESID 117 (G): N 109.729 109.729 108.051 1.678 RESID 117 (G): CA 45.541 45.541 45.108 0.432 RESID 117 (G): H 7.832 7.832 8.316 -0.484 RESID 118 (W): N 123.807 123.807 123.983 -0.176 RESID 118 (W): HA 4.314 4.314 4.883 -0.569 RESID 118 (W): CA 62.294 62.294 54.725 7.569 RESID 118 (W): CB 30.167 30.167 27.643 2.524 RESID 118 (W): H 7.801 7.801 7.786 0.015 RESID 119 (G): N 124.815 124.815 111.534 13.281 RESID 119 (G): CA 45.319 45.319 45.268 0.051 RESID 119 (G): H 7.438 7.438 8.591 -1.153 RESID 120 (Y): N 119.720 119.720 118.471 1.249 RESID 120 (Y): HA 5.202 5.202 5.089 0.113 RESID 120 (Y): CA 57.319 57.319 56.983 0.337 RESID 120 (Y): CB 39.739 39.739 42.251 -2.512 RESID 120 (Y): H 8.281 8.281 8.773 -0.492 RESID 121 (C): N 126.117 126.117 122.601 3.516 RESID 121 (C): HA 4.239 4.239 4.708 -0.469 RESID 121 (C): CA 59.697 59.697 58.218 1.480 RESID 121 (C): CB 28.010 28.010 29.613 -1.603 RESID 121 (C): H 9.818 9.818 8.974 0.844 RESID 122 (V): N 106.168 106.168 129.813 -23.645 RESID 122 (V): HA 4.563 4.563 4.230 0.333 RESID 122 (V): CA 62.650 62.650 62.982 -0.332 RESID 122 (V): CB 31.479 31.479 30.087 1.392 RESID 122 (V): H 9.382 9.382 9.031 0.351 RESID 123 (F): N 118.398 118.398 125.195 -6.797 RESID 123 (F): HA 4.861 4.861 4.608 0.253 RESID 123 (F): CA 54.939 54.939 57.662 -2.723 RESID 123 (F): CB 41.640 41.640 39.758 1.883 RESID 123 (F): H 7.842 7.842 8.266 -0.424 RESID 124 (A): N 124.412 124.412 118.485 5.927 RESID 124 (A): HA 3.650 3.650 3.624 0.026 RESID 124 (A): CA 50.759 50.759 50.549 0.210 RESID 124 (A): CB 22.635 22.635 20.750 1.885 RESID 124 (A): H 7.327 7.327 6.947 0.380 RESID 125 (E): N 115.272 115.272 117.611 -2.339 RESID 125 (E): HA 4.771 4.771 4.661 0.110 RESID 125 (E): CA 54.651 54.651 54.178 0.473 RESID 125 (E): CB 32.770 32.770 33.591 -0.821 RESID 125 (E): H 8.223 8.223 8.264 -0.041 RESID 126 (V): N 123.948 123.948 122.669 1.279 RESID 126 (V): HA 3.909 3.909 4.009 -0.100 RESID 126 (V): CA 63.265 63.265 62.535 0.730 RESID 126 (V): CB 31.810 31.810 32.184 -0.374 RESID 126 (V): H 8.786 8.786 8.010 0.776 RESID 127 (V): N 123.644 123.644 127.081 -3.437 RESID 127 (V): HA 4.350 4.350 4.106 0.243 RESID 127 (V): CA 61.494 61.494 62.881 -1.387 RESID 127 (V): CB 32.482 32.482 32.685 -0.203 RESID 127 (V): H 9.096 9.096 8.973 0.123 RESID 128 (D): N 121.165 121.165 118.832 2.333 RESID 128 (D): HA 4.922 4.922 4.845 0.077 RESID 128 (D): CA 54.401 54.401 53.438 0.963 RESID 128 (D): CB 43.049 43.049 43.871 -0.822 RESID 128 (D): H 7.719 7.719 7.668 0.051 RESID 129 (G): N 110.821 110.821 108.148 2.673 RESID 129 (G): CA 45.761 45.761 45.579 0.182 RESID 129 (G): H 8.276 8.276 8.925 -0.649 RESID 130 (M): N 122.991 122.991 120.231 2.760 RESID 130 (M): HA 4.468 4.468 4.231 0.237 RESID 130 (M): CA 55.953 55.953 56.747 -0.794 RESID 130 (M): CB 28.771 28.771 31.243 -2.472 RESID 130 (M): H 8.945 8.945 8.453 0.492 RESID 131 (D): N 117.183 117.183 118.447 -1.264 RESID 131 (D): HA 4.245 4.245 4.454 -0.208 RESID 131 (D): CA 56.639 56.639 57.570 -0.931 RESID 131 (D): CB 38.678 38.678 40.348 -1.670 RESID 131 (D): H 8.924 8.924 8.753 0.171 RESID 132 (V): N 124.340 124.340 120.161 4.179 RESID 132 (V): HA 3.439 3.439 3.811 -0.372 RESID 132 (V): CA 66.015 66.015 65.566 0.449 RESID 132 (V): CB 30.781 30.781 31.837 -1.056 RESID 132 (V): H 7.222 7.222 7.672 -0.450 RESID 133 (V): N 121.730 121.730 121.123 0.607 RESID 133 (V): HA 3.018 3.018 3.467 -0.449 RESID 133 (V): CA 67.076 67.076 67.380 -0.304 RESID 133 (V): CB 30.820 30.820 31.338 -0.518 RESID 133 (V): H 7.367 7.367 8.134 -0.767 RESID 134 (D): N 117.555 117.555 118.393 -0.838 RESID 134 (D): HA 4.250 4.250 4.332 -0.082 RESID 134 (D): CA 56.263 56.263 57.248 -0.985 RESID 134 (D): CB 39.812 39.812 40.943 -1.131 RESID 134 (D): H 8.411 8.411 8.324 0.087 RESID 135 (K): N 122.646 122.646 119.915 2.731 RESID 135 (K): HA 4.001 4.001 4.108 -0.107 RESID 135 (K): CA 58.908 58.908 58.327 0.581 RESID 135 (K): CB 32.010 32.010 32.010 -0.000 RESID 135 (K): H 7.418 7.418 7.374 0.044 RESID 136 (I): N 121.613 121.613 117.326 4.287 RESID 136 (I): HA 3.062 3.062 3.532 -0.470 RESID 136 (I): CA 65.307 65.307 64.037 1.270 RESID 136 (I): CB 37.299 37.299 37.856 -0.557 RESID 136 (I): H 8.075 8.075 8.267 -0.192 RESID 137 (K): N 113.499 113.499 116.312 -2.813 RESID 137 (K): HA 3.744 3.744 4.214 -0.470 RESID 137 (K): CA 57.888 57.888 57.491 0.397 RESID 137 (K): CB 31.355 31.355 32.461 -1.106 RESID 137 (K): H 7.976 7.976 7.786 0.190 RESID 138 (G): N 104.829 104.829 107.121 -2.292 RESID 138 (G): CA 44.181 44.181 45.458 -1.277 RESID 138 (G): H 6.858 6.858 7.510 -0.652 RESID 139 (V): N 116.189 116.189 117.638 -1.449 RESID 139 (V): HA 4.083 4.083 3.789 0.294 RESID 139 (V): CA 61.744 61.744 62.206 -0.462 RESID 139 (V): CB 32.850 32.850 31.021 1.829 RESID 139 (V): H 7.220 7.220 7.383 -0.163 RESID 140 (A): N 123.097 123.097 117.374 5.723 RESID 140 (A): HA 4.282 4.282 4.147 0.135 RESID 140 (A): CA 52.850 52.850 52.183 0.667 RESID 140 (A): CB 18.372 18.372 18.665 -0.293 RESID 140 (A): H 8.262 8.262 7.655 0.607 RESID 141 (T): N 113.326 113.326 112.761 0.565 RESID 141 (T): HA 4.925 4.925 5.075 -0.150 RESID 141 (T): CA 59.382 59.382 60.063 -0.681 RESID 141 (T): CB 73.286 73.286 71.051 2.235 RESID 141 (T): H 8.278 8.278 8.208 0.070 RESID 142 (G): N 107.299 107.299 109.471 -2.172 RESID 142 (G): CA 45.172 45.172 45.549 -0.377 RESID 142 (G): H 8.484 8.484 8.270 0.214 RESID 143 (R): N 120.230 120.230 123.606 -3.376 RESID 143 (R): HA 4.797 4.797 4.219 0.578 RESID 143 (R): CA 55.200 55.200 56.118 -0.918 RESID 143 (R): CB 31.351 31.351 30.989 0.362 RESID 143 (R): H 8.185 8.185 8.358 -0.173 RESID 144 (S): N 119.429 119.429 119.076 0.353 RESID 144 (S): HA 4.466 4.466 4.628 -0.162 RESID 144 (S): CA 56.856 56.856 57.185 -0.330 RESID 144 (S): CB 63.174 63.174 65.564 -2.390 RESID 144 (S): H 8.427 8.427 8.554 -0.127 RESID 145 (G): N 117.736 117.736 108.182 9.554 RESID 145 (G): CA 46.686 46.686 46.480 0.206 RESID 145 (G): H 8.902 8.902 8.838 0.064 RESID 146 (M): N 125.723 125.723 118.178 7.545 RESID 146 (M): HA 4.315 4.315 4.438 -0.123 RESID 146 (M): CA 55.431 55.431 55.978 -0.547 RESID 146 (M): H 8.827 8.827 7.500 1.327 RESID 147 (H): N 121.581 121.581 116.052 5.529 RESID 147 (H): HA 4.424 4.424 4.840 -0.416 RESID 147 (H): CA 56.075 56.075 55.320 0.755 RESID 147 (H): CB 31.593 31.593 32.547 -0.954 RESID 147 (H): H 8.010 8.010 8.159 -0.149 RESID 148 (Q): N 121.305 121.305 123.768 -2.463 RESID 148 (Q): HA 4.470 4.470 4.278 0.192 RESID 148 (Q): CA 54.464 54.464 56.117 -1.653 RESID 148 (Q): CB 31.691 31.691 29.898 1.794 RESID 148 (Q): H 8.681 8.681 8.645 0.036 RESID 149 (D): N 117.085 117.085 112.270 4.815 RESID 149 (D): CB 39.479 39.479 38.752 0.727 RESID 149 (D): H 8.635 8.635 8.597 0.038 RESID 150 (V): N 120.313 120.313 112.808 7.505 RESID 150 (V): HA 4.379 4.379 4.537 -0.158 RESID 150 (V): CA 59.168 59.168 59.848 -0.680 RESID 150 (V): CB 33.080 33.080 32.006 1.074 RESID 150 (V): H 8.470 8.470 7.320 1.150 RESID 151 (P): HA 4.414 4.414 4.523 -0.109 RESID 151 (P): CA 63.936 63.936 62.923 1.013 RESID 151 (P): CB 32.176 32.176 32.218 -0.042 RESID 152 (K): N 125.675 125.675 121.592 4.083 RESID 152 (K): HA 3.871 3.871 4.183 -0.312 RESID 152 (K): CA 58.601 58.601 57.348 1.253 RESID 152 (K): CB 31.785 31.785 32.901 -1.116 RESID 152 (K): H 8.169 8.169 8.248 -0.079 RESID 153 (E): N 119.081 119.081 120.395 -1.314 RESID 153 (E): HA 4.395 4.395 4.386 0.010 RESID 153 (E): CA 54.216 54.216 56.476 -2.260 RESID 153 (E): CB 30.738 30.738 30.602 0.136 RESID 153 (E): H 7.960 7.960 8.191 -0.231 RESID 154 (D): N 121.884 121.884 120.864 1.020 RESID 154 (D): HA 4.232 4.232 4.647 -0.415 RESID 154 (D): CA 56.100 56.100 54.017 2.083 RESID 154 (D): CB 40.540 40.540 40.867 -0.327 RESID 154 (D): H 8.149 8.149 8.576 -0.427 RESID 155 (V): N 129.777 129.777 125.448 4.329 RESID 155 (V): HA 4.439 4.439 4.816 -0.377 RESID 155 (V): CA 62.311 62.311 61.362 0.949 RESID 155 (V): CB 31.469 31.469 32.218 -0.749 RESID 155 (V): H 10.043 10.043 8.675 1.368 RESID 156 (I): N 125.807 125.807 124.274 1.533 RESID 156 (I): HA 4.412 4.412 5.249 -0.837 RESID 156 (I): CA 60.685 60.685 58.643 2.042 RESID 156 (I): CB 42.914 42.914 42.671 0.243 RESID 156 (I): H 8.252 8.252 9.601 -1.349 RESID 157 (I): N 126.581 126.581 126.327 0.254 RESID 157 (I): HA 3.679 3.679 4.332 -0.653 RESID 157 (I): CA 62.505 62.505 61.901 0.604 RESID 157 (I): CB 36.372 36.372 36.550 -0.178 RESID 157 (I): H 9.168 9.168 9.078 0.090 RESID 158 (E): N 130.185 130.185 128.471 1.714 RESID 158 (E): HA 4.040 4.040 4.225 -0.185 RESID 158 (E): CA 58.906 58.906 58.360 0.546 RESID 158 (E): CB 29.998 29.998 30.722 -0.724 RESID 158 (E): H 8.910 8.910 8.762 0.148 RESID 159 (S): N 108.037 108.037 110.270 -2.233 RESID 159 (S): HA 4.399 4.399 4.731 -0.332 RESID 159 (S): CA 57.505 57.505 57.602 -0.097 RESID 159 (S): CB 64.403 64.403 65.388 -0.985 RESID 159 (S): H 7.772 7.772 8.101 -0.329 RESID 160 (V): N 119.790 119.790 121.329 -1.539 RESID 160 (V): HA 5.175 5.175 5.334 -0.159 RESID 160 (V): CA 60.565 60.565 60.942 -0.377 RESID 160 (V): CB 35.015 35.015 36.077 -1.062 RESID 160 (V): H 7.681 7.681 8.496 -0.815 RESID 161 (T): N 122.628 122.628 121.401 1.227 RESID 161 (T): HA 4.662 4.662 4.739 -0.077 RESID 161 (T): CA 61.452 61.452 60.913 0.539 RESID 161 (T): CB 70.781 70.781 71.534 -0.753 RESID 161 (T): H 8.817 8.817 9.259 -0.442 RESID 162 (V): N 129.304 129.304 127.750 1.554 RESID 162 (V): HA 4.487 4.487 4.292 0.195 RESID 162 (V): CA 61.757 61.757 62.554 -0.797 RESID 162 (V): CB 32.482 32.482 32.138 0.344 RESID 162 (V): H 9.075 9.075 8.652 0.423 RESID 163 (S): N 123.979 123.979 123.108 0.871 RESID 163 (S): HA 4.601 4.601 4.682 -0.081 RESID 163 (S): CA 57.521 57.521 56.507 1.014 RESID 163 (S): CB 64.409 64.409 64.522 -0.113 RESID 163 (S): H 8.727 8.727 8.570 0.157 N HA C CA CB H RESID 3 (T): -1.936 0.157 ----- -0.491 0.958 -0.141 RESID 4 (F): -0.850 0.011 ----- -1.133 -1.364 0.289 RESID 5 (H): 1.254 0.251 ----- -0.910 -3.314 -0.499 RESID 6 (T): -1.293 0.916 ----- 1.200 1.089 -0.330 RESID 7 (N): -4.554 0.024 ----- -0.519 -2.581 0.234 RESID 8 (H): 1.462 -0.270 ----- -0.099 1.412 1.046 RESID 9 (G): 2.041 ----- ----- -0.844 ----- -0.325 RESID 10 (D): 2.463 0.332 ----- -0.302 -0.361 0.367 RESID 11 (I): -2.382 -0.270 ----- 1.097 -0.394 -0.190 RESID 12 (V): 4.640 -0.192 ----- 1.627 -2.475 -0.058 RESID 13 (I): 1.674 -0.123 ----- 0.269 -0.037 0.536 RESID 14 (K): 0.353 0.204 ----- -0.549 0.439 -0.079 RESID 15 (T): -4.144 -0.084 ----- -1.169 -0.230 -0.122 RESID 16 (F): -1.093 0.522 ----- -1.288 -0.613 -0.510 RESID 17 (D): -2.156 -0.795 ----- 0.345 -1.886 1.028 RESID 18 (D): -5.229 -0.218 ----- -0.870 -1.154 -0.160 RESID 19 (K): 1.397 -0.036 ----- -0.140 -0.105 -0.295 RESID 20 (A): 2.008 -0.439 ----- -0.739 -0.608 -0.710 RESID 21 (P): ----- 0.147 ----- 0.635 -0.413 ----- RESID 22 (E): 3.959 -0.154 ----- 0.510 -0.601 1.720 RESID 23 (T): 3.841 -0.434 ----- -0.565 -1.311 0.690 RESID 24 (V): 3.769 -0.333 ----- 1.486 -0.371 0.901 RESID 25 (K): 0.416 -0.079 ----- 0.787 -0.257 -0.802 RESID 26 (N): -1.539 -0.349 ----- 0.168 2.390 -0.300 RESID 27 (F): -2.060 0.102 ----- -0.328 0.871 -0.370 RESID 28 (L): 1.386 -0.019 ----- -0.073 -0.094 0.692 RESID 29 (D): 1.008 -0.044 ----- 0.152 -1.312 -0.247 RESID 30 (Y): -0.610 -0.337 ----- 0.260 -0.650 -0.646 RESID 31 (C): -2.915 -0.264 ----- 0.970 -0.127 0.007 RESID 32 (R): 1.251 -0.239 ----- 1.066 0.480 0.771 RESID 33 (E): -0.221 -0.189 ----- 0.045 -0.642 0.207 RESID 34 (G): 0.708 ----- ----- 0.141 ----- -0.077 RESID 35 (F): 0.663 -0.640 ----- 1.802 0.711 -0.350 RESID 36 (Y): -4.801 -0.052 ----- -2.215 -0.772 -1.194 RESID 37 (N): 4.454 -0.869 ----- -0.401 -2.607 -0.613 RESID 38 (N): 5.230 -1.052 ----- 2.697 -0.989 1.371 RESID 39 (T): -7.340 -0.333 ----- 0.517 1.448 -0.222 RESID 40 (I): -5.451 0.479 ----- 0.151 -2.417 -0.129 RESID 41 (F): 1.004 0.209 ----- 0.496 -1.656 -0.369 RESID 42 (H): -1.747 -0.276 ----- -1.201 -0.357 -0.760 RESID 43 (R): 6.362 0.043 ----- 0.197 -1.493 -0.720 RESID 44 (V): 6.353 -0.394 ----- 1.127 0.092 0.621 RESID 45 (I): -1.535 -0.208 ----- 0.152 -2.051 0.070 RESID 46 (N): 0.928 -0.406 ----- 0.251 -1.980 0.411 RESID 47 (G): 3.086 ----- ----- 0.103 ----- -1.320 RESID 48 (F): -2.112 0.313 ----- 1.253 -2.851 0.048 RESID 49 (M): -0.017 0.459 ----- 1.816 1.576 1.411 RESID 50 (I): -2.296 -0.161 ----- 0.370 -0.705 0.002 RESID 51 (Q): 2.707 0.165 ----- 0.183 -1.414 0.673 RESID 52 (G): 3.364 ----- ----- 1.005 ----- -0.463 RESID 53 (G): 0.128 ----- ----- -0.185 ----- 0.039 RESID 54 (G): 22.979 ----- ----- 0.075 ----- 0.573 RESID 55 (F): 4.685 0.023 ----- 0.436 -0.701 2.000 RESID 56 (E): 0.508 -0.301 ----- 0.827 -0.683 0.458 RESID 57 (P): ----- -0.343 ----- 0.359 -0.797 ----- RESID 58 (G): 8.899 ----- ----- 0.049 ----- 1.423 RESID 59 (M): -2.877 0.073 ----- -0.935 -3.123 0.105 RESID 60 (K): -0.179 -0.038 ----- -0.670 -0.735 -0.696 RESID 61 (Q): 3.496 -0.905 ----- 0.513 -0.991 0.217 RESID 62 (K): 1.209 -0.171 ----- 0.869 0.239 -0.818 RESID 63 (A): 2.213 -0.170 ----- 0.961 1.297 -0.342 RESID 64 (T): -3.821 0.101 ----- -1.760 2.293 0.211 RESID 65 (K): -7.919 -0.064 ----- 0.408 -2.799 -0.567 RESID 66 (E): -0.148 0.038 ----- -0.395 0.139 -0.666 RESID 67 (P): ----- 0.342 ----- -1.101 0.449 ----- RESID 68 (I): -10.284 0.013 ----- -1.111 1.896 -0.605 RESID 69 (K): -2.254 -0.695 ----- 0.170 -1.117 -0.436 RESID 70 (N): 6.501 -0.498 ----- -0.614 -1.480 1.799 RESID 71 (E): 1.447 0.083 ----- -1.078 0.185 -0.646 RESID 72 (A): -2.554 0.031 ----- 0.631 -0.496 0.750 RESID 73 (N): -1.405 0.168 ----- -1.566 -2.790 -0.477 RESID 74 (N): 1.889 -0.152 ----- -0.417 0.217 0.886 RESID 75 (G): 1.042 ----- ----- 0.210 ----- 0.126 RESID 76 (L): -0.074 0.034 ----- -0.521 -1.392 -0.386 RESID 77 (K): 2.693 -0.325 ----- 0.181 -0.949 -0.033 RESID 78 (N): 1.507 -0.355 ----- 1.149 -2.003 0.189 RESID 79 (T): 0.353 -0.583 ----- 0.587 -1.540 0.188 RESID 80 (R): 0.998 -0.887 ----- 2.745 0.016 -0.064 RESID 81 (G): 0.234 ----- ----- -0.056 ----- -0.199 RESID 82 (T): -0.365 -0.027 ----- 1.984 0.385 0.655 RESID 83 (L): -0.556 -0.083 ----- 0.492 -2.610 -0.413 RESID 84 (A): -1.861 0.215 ----- -0.548 1.253 -0.071 RESID 85 (M): -1.769 0.320 ----- -2.465 -3.788 -0.566 RESID 86 (A): 2.133 -0.259 ----- 0.333 -1.421 -0.341 RESID 87 (R): -3.825 -0.195 ----- 0.735 -2.805 -0.314 RESID 88 (T): -3.727 0.485 ----- -3.951 -1.037 -0.614 RESID 89 (Q): 0.967 -0.600 ----- 2.508 -1.602 -0.003 RESID 90 (A): -1.890 -0.360 ----- -0.093 -1.345 0.063 RESID 91 (P): ----- -0.430 ----- 1.376 -1.343 ----- RESID 92 (H): 4.563 -0.085 ----- -0.740 -0.817 0.206 RESID 93 (S): -6.664 -0.245 ----- -0.163 2.268 -1.315 RESID 94 (A): 5.209 -0.749 ----- 3.003 0.465 1.200 RESID 95 (T): -5.179 0.206 ----- -3.623 0.252 0.515 RESID 96 (A): -0.487 -0.410 ----- -0.339 3.464 -0.298 RESID 97 (Q): -4.055 -0.474 ----- 2.505 0.056 -0.202 RESID 98 (F): -2.017 0.290 ----- -1.302 0.028 -0.848 RESID 99 (F): 1.588 0.459 ----- -0.596 1.792 0.717 RESID 100 (I): -2.585 -0.018 ----- -0.808 -0.292 0.038 RESID 101 (N): -1.687 -0.334 ----- 2.448 1.891 -0.250 RESID 102 (V): -5.663 0.466 ----- -1.132 -2.291 -0.275 RESID 103 (V): 4.538 -0.082 ----- 0.775 1.174 0.600 RESID 104 (D): -3.379 -0.400 ----- 0.443 -2.061 -0.331 RESID 105 (N): 5.487 0.304 ----- -0.857 0.088 0.196 RESID 106 (D): 0.433 -0.329 ----- 0.436 -0.686 -0.652 RESID 107 (F): -1.771 0.047 ----- -1.745 -0.957 -0.320 RESID 108 (L): 3.077 -0.018 ----- -0.826 0.866 -0.253 RESID 109 (N): -1.856 0.233 ----- -0.270 -1.056 -0.391 RESID 110 (F): 4.522 -0.565 ----- -0.159 -0.569 -0.073 RESID 111 (S): 1.516 -0.238 ----- -0.244 0.363 1.327 RESID 112 (G): 2.338 ----- ----- 0.222 ----- -1.586 RESID 113 (E): 0.818 -0.875 ----- -2.430 -2.381 -0.225 RESID 114 (S): 5.011 -0.172 ----- -0.904 ----- -0.420 RESID 115 (L): -4.349 0.197 ----- 1.633 -0.806 -0.205 RESID 116 (Q): -1.537 -0.019 ----- 0.441 -0.475 -0.045 RESID 117 (G): 1.678 ----- ----- 0.432 ----- -0.484 RESID 118 (W): -0.176 -0.569 ----- 7.569 2.524 0.015 RESID 119 (G): 13.281 ----- ----- 0.051 ----- -1.153 RESID 120 (Y): 1.249 0.113 ----- 0.337 -2.512 -0.492 RESID 121 (C): 3.516 -0.469 ----- 1.480 -1.603 0.844 RESID 122 (V): -23.645 0.333 ----- -0.332 1.392 0.351 RESID 123 (F): -6.797 0.253 ----- -2.723 1.883 -0.424 RESID 124 (A): 5.927 0.026 ----- 0.210 1.885 0.380 RESID 125 (E): -2.339 0.110 ----- 0.473 -0.821 -0.041 RESID 126 (V): 1.279 -0.100 ----- 0.730 -0.374 0.776 RESID 127 (V): -3.437 0.243 ----- -1.387 -0.203 0.123 RESID 128 (D): 2.333 0.077 ----- 0.963 -0.822 0.051 RESID 129 (G): 2.673 ----- ----- 0.182 ----- -0.649 RESID 130 (M): 2.760 0.237 ----- -0.794 -2.472 0.492 RESID 131 (D): -1.264 -0.208 ----- -0.931 -1.670 0.171 RESID 132 (V): 4.179 -0.372 ----- 0.449 -1.056 -0.450 RESID 133 (V): 0.607 -0.449 ----- -0.304 -0.518 -0.767 RESID 134 (D): -0.838 -0.082 ----- -0.985 -1.131 0.087 RESID 135 (K): 2.731 -0.107 ----- 0.581 -0.000 0.044 RESID 136 (I): 4.287 -0.470 ----- 1.270 -0.557 -0.192 RESID 137 (K): -2.813 -0.470 ----- 0.397 -1.106 0.190 RESID 138 (G): -2.292 ----- ----- -1.277 ----- -0.652 RESID 139 (V): -1.449 0.294 ----- -0.462 1.829 -0.163 RESID 140 (A): 5.723 0.135 ----- 0.667 -0.293 0.607 RESID 141 (T): 0.565 -0.150 ----- -0.681 2.235 0.070 RESID 142 (G): -2.172 ----- ----- -0.377 ----- 0.214 RESID 143 (R): -3.376 0.578 ----- -0.918 0.362 -0.173 RESID 144 (S): 0.353 -0.162 ----- -0.330 -2.390 -0.127 RESID 145 (G): 9.554 ----- ----- 0.206 ----- 0.064 RESID 146 (M): 7.545 -0.123 ----- -0.547 ----- 1.327 RESID 147 (H): 5.529 -0.416 ----- 0.755 -0.954 -0.149 RESID 148 (Q): -2.463 0.192 ----- -1.653 1.794 0.036 RESID 149 (D): 4.815 ----- ----- ----- 0.727 0.038 RESID 150 (V): 7.505 -0.158 ----- -0.680 1.074 1.150 RESID 151 (P): ----- -0.109 ----- 1.013 -0.042 ----- RESID 152 (K): 4.083 -0.312 ----- 1.253 -1.116 -0.079 RESID 153 (E): -1.314 0.010 ----- -2.260 0.136 -0.231 RESID 154 (D): 1.020 -0.415 ----- 2.083 -0.327 -0.427 RESID 155 (V): 4.329 -0.377 ----- 0.949 -0.749 1.368 RESID 156 (I): 1.533 -0.837 ----- 2.042 0.243 -1.349 RESID 157 (I): 0.254 -0.653 ----- 0.604 -0.178 0.090 RESID 158 (E): 1.714 -0.185 ----- 0.546 -0.724 0.148 RESID 159 (S): -2.233 -0.332 ----- -0.097 -0.985 -0.329 RESID 160 (V): -1.539 -0.159 ----- -0.377 -1.062 -0.815 RESID 161 (T): 1.227 -0.077 ----- 0.539 -0.753 -0.442 RESID 162 (V): 1.554 0.195 ----- -0.797 0.344 0.423 RESID 163 (S): 0.871 -0.081 ----- 1.014 -0.113 0.157 DATA CS_STAT_INFO N RMS: 4.428 ppm Count: 157 Average Difference: -0.490 +/- 4.415 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 161 Average Difference: 0.108 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 161 Average Difference: -0.087 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 144 Average Difference: 0.452 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 157 Average Difference: 0.004 +/- 0.632 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.578 3.198 RESID 2 (V): HA 4.775 4.775 4.757 0.018 RESID 2 (V): CA 61.024 61.024 60.771 0.253 RESID 2 (V): CB 35.131 35.131 35.274 -0.143 RESID 2 (V): H 8.961 8.961 8.893 0.068 RESID 3 (T): N 121.749 121.749 123.412 -1.663 RESID 3 (T): HA 5.053 5.053 4.904 0.149 RESID 3 (T): CA 61.176 61.176 61.686 -0.510 RESID 3 (T): CB 70.356 70.356 69.839 0.517 RESID 3 (T): H 8.912 8.912 9.080 -0.168 RESID 4 (F): N 125.726 125.726 126.578 -0.852 RESID 4 (F): HA 4.795 4.795 4.946 -0.151 RESID 4 (F): CA 54.011 54.011 54.803 -0.792 RESID 4 (F): CB 38.721 38.721 39.844 -1.123 RESID 4 (F): H 9.442 9.442 9.098 0.344 RESID 5 (H): N 125.337 125.337 123.869 1.468 RESID 5 (H): HA 5.349 5.349 4.938 0.411 RESID 5 (H): CA 54.308 54.308 55.489 -1.181 RESID 5 (H): CB 26.517 26.517 30.399 -3.882 RESID 5 (H): H 8.897 8.897 9.245 -0.348 RESID 6 (T): N 115.752 115.752 115.511 0.241 RESID 6 (T): HA 6.126 6.126 4.873 1.253 RESID 6 (T): CA 60.220 60.220 59.017 1.203 RESID 6 (T): CB 72.515 72.515 71.352 1.163 RESID 6 (T): H 7.881 7.881 8.224 -0.343 RESID 7 (N): N 119.451 119.451 119.784 -0.333 RESID 7 (N): HA 4.575 4.575 4.584 -0.009 RESID 7 (N): CA 54.493 54.493 54.452 0.041 RESID 7 (N): CB 35.334 35.334 38.626 -3.292 RESID 7 (N): H 9.334 9.334 8.669 0.665 RESID 8 (H): N 118.490 118.490 116.017 2.473 RESID 8 (H): HA 4.491 4.491 4.853 -0.362 RESID 8 (H): CA 56.790 56.790 55.599 1.191 RESID 8 (H): CB 32.634 32.634 31.488 1.146 RESID 8 (H): H 8.663 8.663 7.246 1.417 RESID 9 (G): N 108.550 108.550 108.532 0.018 RESID 9 (G): CA 43.600 43.600 44.802 -1.202 RESID 9 (G): H 7.320 7.320 7.661 -0.341 RESID 10 (D): N 123.900 123.900 122.479 1.421 RESID 10 (D): HA 5.620 5.620 4.839 0.781 RESID 10 (D): CA 54.310 54.310 55.172 -0.862 RESID 10 (D): CB 41.500 41.500 41.310 0.190 RESID 10 (D): H 8.857 8.857 8.430 0.427 RESID 11 (I): N 121.150 121.150 123.975 -2.825 RESID 11 (I): HA 4.336 4.336 4.679 -0.343 RESID 11 (I): CA 61.276 61.276 60.066 1.210 RESID 11 (I): CB 41.659 41.659 42.517 -0.858 RESID 11 (I): H 8.638 8.638 8.714 -0.076 RESID 12 (V): N 129.487 129.487 124.513 4.974 RESID 12 (V): HA 4.531 4.531 4.870 -0.339 RESID 12 (V): CA 62.310 62.310 60.524 1.786 RESID 12 (V): CB 32.242 32.242 34.730 -2.488 RESID 12 (V): H 8.771 8.771 8.785 -0.014 RESID 13 (I): N 127.702 127.702 126.027 1.675 RESID 13 (I): HA 4.670 4.670 4.713 -0.043 RESID 13 (I): CA 59.738 59.738 59.543 0.195 RESID 13 (I): CB 41.559 41.559 41.887 -0.328 RESID 13 (I): H 9.527 9.527 9.053 0.474 RESID 14 (K): N 126.574 126.574 126.240 0.334 RESID 14 (K): HA 4.777 4.777 4.580 0.197 RESID 14 (K): CA 53.843 53.843 53.833 0.010 RESID 14 (K): CB 35.500 35.500 34.389 1.111 RESID 14 (K): H 8.684 8.684 8.701 -0.017 RESID 15 (T): N 113.811 113.811 116.940 -3.129 RESID 15 (T): HA 4.130 4.130 4.227 -0.097 RESID 15 (T): CA 59.806 59.806 60.471 -0.665 RESID 15 (T): CB 69.319 69.319 69.682 -0.363 RESID 15 (T): H 8.343 8.343 8.239 0.104 RESID 16 (F): N 122.611 122.611 123.876 -1.265 RESID 16 (F): HA 5.275 5.275 4.775 0.500 RESID 16 (F): CA 53.290 53.290 54.782 -1.492 RESID 16 (F): CB 36.370 36.370 36.801 -0.431 RESID 16 (F): H 8.315 8.315 8.865 -0.550 RESID 17 (D): N 120.182 120.182 122.948 -2.766 RESID 17 (D): HA 3.762 3.762 4.552 -0.790 RESID 17 (D): CA 57.958 57.958 57.524 0.434 RESID 17 (D): CB 38.949 38.949 40.967 -2.018 RESID 17 (D): H 9.106 9.106 8.133 0.973 RESID 18 (D): N 111.686 111.686 118.556 -6.870 RESID 18 (D): HA 4.375 4.375 4.507 -0.132 RESID 18 (D): CA 55.023 55.023 56.705 -1.682 RESID 18 (D): CB 39.763 39.763 40.642 -0.879 RESID 18 (D): H 8.584 8.584 8.743 -0.159 RESID 19 (K): N 118.003 118.003 116.475 1.528 RESID 19 (K): HA 4.436 4.436 4.389 0.047 RESID 19 (K): CA 55.387 55.387 56.385 -0.998 RESID 19 (K): CB 33.867 33.867 33.338 0.529 RESID 19 (K): H 7.333 7.333 7.972 -0.639 RESID 20 (A): N 123.657 123.657 121.739 1.918 RESID 20 (A): HA 4.618 4.618 5.018 -0.400 RESID 20 (A): CA 50.117 50.117 50.826 -0.709 RESID 20 (A): CB 18.235 18.235 18.919 -0.684 RESID 20 (A): H 7.560 7.560 8.185 -0.625 RESID 21 (P): HA 4.424 4.424 4.292 0.132 RESID 21 (P): CA 66.277 66.277 65.611 0.666 RESID 21 (P): CB 31.508 31.508 31.833 -0.325 RESID 22 (E): N 122.557 122.557 118.213 4.344 RESID 22 (E): HA 4.012 4.012 4.160 -0.148 RESID 22 (E): CA 59.624 59.624 59.185 0.439 RESID 22 (E): CB 28.480 28.480 28.971 -0.491 RESID 22 (E): H 9.855 9.855 8.124 1.731 RESID 23 (T): N 122.201 122.201 117.560 4.641 RESID 23 (T): HA 3.584 3.584 4.111 -0.527 RESID 23 (T): CA 66.554 66.554 66.909 -0.355 RESID 23 (T): CB 67.614 67.614 68.785 -1.171 RESID 23 (T): H 9.390 9.390 8.843 0.547 RESID 24 (V): N 125.111 125.111 121.737 3.374 RESID 24 (V): HA 3.485 3.485 3.805 -0.320 RESID 24 (V): CA 68.307 68.307 66.900 1.407 RESID 24 (V): CB 30.889 30.889 31.258 -0.369 RESID 24 (V): H 9.359 9.359 8.449 0.910 RESID 25 (K): N 121.050 121.050 120.480 0.570 RESID 25 (K): HA 3.868 3.868 3.953 -0.085 RESID 25 (K): CA 60.239 60.239 59.555 0.684 RESID 25 (K): CB 31.697 31.697 31.906 -0.209 RESID 25 (K): H 7.686 7.686 8.538 -0.852 RESID 26 (N): N 116.337 116.337 117.296 -0.959 RESID 26 (N): HA 4.056 4.056 4.458 -0.402 RESID 26 (N): CA 56.559 56.559 55.853 0.706 RESID 26 (N): CB 40.692 40.692 38.378 2.314 RESID 26 (N): H 7.535 7.535 7.707 -0.172 RESID 27 (F): N 119.858 119.858 121.904 -2.046 RESID 27 (F): HA 4.539 4.539 4.440 0.099 RESID 27 (F): CA 60.933 60.933 61.888 -0.955 RESID 27 (F): CB 39.831 39.831 39.230 0.601 RESID 27 (F): H 7.867 7.867 7.828 0.039 RESID 28 (L): N 120.761 120.761 119.651 1.110 RESID 28 (L): HA 3.743 3.743 3.962 -0.219 RESID 28 (L): CA 57.868 57.868 58.130 -0.262 RESID 28 (L): CB 41.254 41.254 41.446 -0.192 RESID 28 (L): H 9.377 9.377 8.791 0.586 RESID 29 (D): N 121.607 121.607 119.467 2.140 RESID 29 (D): HA 4.295 4.295 4.342 -0.047 RESID 29 (D): CA 57.829 57.829 57.739 0.090 RESID 29 (D): CB 39.026 39.026 40.515 -1.489 RESID 29 (D): H 8.374 8.374 8.593 -0.219 RESID 30 (Y): N 118.959 118.959 119.719 -0.760 RESID 30 (Y): HA 4.005 4.005 4.285 -0.280 RESID 30 (Y): CA 61.747 61.747 61.316 0.432 RESID 30 (Y): CB 37.739 37.739 38.131 -0.392 RESID 30 (Y): H 7.287 7.287 7.738 -0.451 RESID 31 (C): N 116.202 116.202 118.052 -1.850 RESID 31 (C): HA 4.034 4.034 4.203 -0.169 RESID 31 (C): CA 64.403 64.403 63.926 0.477 RESID 31 (C): CB 27.221 27.221 27.248 -0.028 RESID 31 (C): H 8.336 8.336 8.377 -0.041 RESID 32 (R): N 121.949 121.949 120.725 1.224 RESID 32 (R): HA 3.862 3.862 4.120 -0.258 RESID 32 (R): CA 59.719 59.719 58.751 0.968 RESID 32 (R): CB 30.374 30.374 29.996 0.378 RESID 32 (R): H 9.077 9.077 8.414 0.663 RESID 33 (E): N 116.667 116.667 116.837 -0.170 RESID 33 (E): HA 4.187 4.187 4.392 -0.205 RESID 33 (E): CA 56.448 56.448 56.273 0.176 RESID 33 (E): CB 29.258 29.258 29.812 -0.554 RESID 33 (E): H 7.920 7.920 7.691 0.229 RESID 34 (G): N 107.273 107.273 106.740 0.533 RESID 34 (G): CA 45.398 45.398 45.277 0.121 RESID 34 (G): H 7.533 7.533 7.614 -0.081 RESID 35 (F): N 122.134 122.134 121.434 0.700 RESID 35 (F): HA 3.665 3.665 4.141 -0.476 RESID 35 (F): CA 61.605 61.605 59.639 1.966 RESID 35 (F): CB 40.070 40.070 39.366 0.704 RESID 35 (F): H 8.129 8.129 8.492 -0.363 RESID 36 (Y): N 111.250 111.250 115.310 -4.060 RESID 36 (Y): HA 4.324 4.324 4.318 0.006 RESID 36 (Y): CA 57.678 57.678 58.030 -0.352 RESID 36 (Y): CB 37.460 37.460 38.289 -0.829 RESID 36 (Y): H 7.355 7.355 8.330 -0.975 RESID 37 (N): N 121.890 121.890 119.802 2.088 RESID 37 (N): HA 3.825 3.825 4.609 -0.784 RESID 37 (N): CA 54.179 54.179 53.967 0.212 RESID 37 (N): CB 35.855 35.855 38.283 -2.428 RESID 37 (N): H 7.106 7.106 7.668 -0.562 RESID 38 (N): N 121.572 121.572 119.321 2.251 RESID 38 (N): HA 4.048 4.048 4.399 -0.351 RESID 38 (N): CA 54.720 54.720 54.453 0.267 RESID 38 (N): CB 38.538 38.538 37.639 0.899 RESID 38 (N): H 9.235 9.235 8.440 0.795 RESID 39 (T): N 104.540 104.540 107.884 -3.344 RESID 39 (T): HA 5.006 5.006 5.218 -0.212 RESID 39 (T): CA 59.979 59.979 60.044 -0.065 RESID 39 (T): CB 72.789 72.789 71.118 1.671 RESID 39 (T): H 7.328 7.328 7.471 -0.143 RESID 40 (I): N 108.904 108.904 115.161 -6.257 RESID 40 (I): HA 5.669 5.669 5.209 0.460 RESID 40 (I): CA 58.800 58.800 58.445 0.355 RESID 40 (I): CB 39.724 39.724 41.992 -2.268 RESID 40 (I): H 7.943 7.943 8.398 -0.455 RESID 41 (F): N 122.068 122.068 121.799 0.269 RESID 41 (F): HA 4.960 4.960 4.873 0.087 RESID 41 (F): CA 58.817 58.817 57.865 0.952 RESID 41 (F): CB 37.410 37.410 39.473 -2.063 RESID 41 (F): H 8.289 8.289 8.791 -0.502 RESID 42 (H): N 121.477 121.477 120.642 0.835 RESID 42 (H): HA 4.276 4.276 4.726 -0.450 RESID 42 (H): CA 56.598 56.598 55.042 1.556 RESID 42 (H): CB 31.663 31.663 30.928 0.735 RESID 42 (H): H 7.862 7.862 8.357 -0.495 RESID 43 (R): N 123.403 123.403 119.480 3.923 RESID 43 (R): HA 4.616 4.616 4.883 -0.267 RESID 43 (R): CA 55.318 55.318 53.987 1.331 RESID 43 (R): CB 32.275 32.275 32.644 -0.369 RESID 43 (R): H 6.933 6.933 7.379 -0.446 RESID 44 (V): N 129.359 129.359 123.583 5.776 RESID 44 (V): HA 4.140 4.140 4.546 -0.406 RESID 44 (V): CA 62.374 62.374 60.352 2.022 RESID 44 (V): CB 35.191 35.191 34.730 0.461 RESID 44 (V): H 9.023 9.023 8.134 0.889 RESID 45 (I): N 126.532 126.532 126.737 -0.205 RESID 45 (I): HA 4.236 4.236 4.408 -0.172 RESID 45 (I): CA 60.464 60.464 59.900 0.564 RESID 45 (I): CB 39.950 39.950 41.619 -1.669 RESID 45 (I): H 8.243 8.243 8.157 0.086 RESID 46 (N): N 128.015 128.015 127.447 0.568 RESID 46 (N): HA 4.161 4.161 4.548 -0.387 RESID 46 (N): CA 54.341 54.341 54.439 -0.098 RESID 46 (N): CB 36.674 36.674 38.632 -1.958 RESID 46 (N): H 9.127 9.127 8.793 0.334 RESID 47 (G): N 110.314 110.314 108.143 2.171 RESID 47 (G): CA 45.630 45.630 45.451 0.179 RESID 47 (G): H 7.542 7.542 8.914 -1.372 RESID 48 (F): N 116.701 116.701 118.752 -2.051 RESID 48 (F): HA 5.142 5.142 4.815 0.327 RESID 48 (F): CA 57.500 57.500 56.216 1.284 RESID 48 (F): CB 38.328 38.328 41.142 -2.814 RESID 48 (F): H 7.800 7.800 7.701 0.099 RESID 49 (M): N 117.710 117.710 117.618 0.092 RESID 49 (M): HA 5.027 5.027 4.566 0.461 RESID 49 (M): CA 55.009 55.009 53.441 1.568 RESID 49 (M): CB 35.120 35.120 33.282 1.838 RESID 49 (M): H 8.363 8.363 7.015 1.348 RESID 50 (I): N 110.774 110.774 113.001 -2.227 RESID 50 (I): HA 4.867 4.867 4.940 -0.073 RESID 50 (I): CA 59.735 59.735 59.215 0.520 RESID 50 (I): CB 40.261 40.261 41.019 -0.758 RESID 50 (I): H 7.749 7.749 7.637 0.112 RESID 51 (Q): N 127.997 127.997 124.630 3.367 RESID 51 (Q): HA 5.201 5.201 5.026 0.175 RESID 51 (Q): CA 54.052 54.052 53.958 0.094 RESID 51 (Q): CB 31.684 31.684 32.702 -1.018 RESID 51 (Q): H 9.198 9.198 8.026 1.172 RESID 52 (G): N 111.413 111.413 108.051 3.362 RESID 52 (G): CA 45.293 45.293 44.493 0.800 RESID 52 (G): H 8.037 8.037 8.535 -0.498 RESID 53 (G): N 106.177 106.177 106.270 -0.093 RESID 53 (G): CA 46.077 46.077 46.589 -0.512 RESID 53 (G): H 8.334 8.334 8.120 0.214 RESID 54 (G): N 129.939 129.939 106.884 23.055 RESID 54 (G): CA 44.412 44.412 44.358 0.054 RESID 54 (G): H 9.068 9.068 8.410 0.658 RESID 55 (F): N 121.195 121.195 116.567 4.628 RESID 55 (F): HA 4.887 4.887 4.908 -0.021 RESID 55 (F): CA 56.698 56.698 56.311 0.387 RESID 55 (F): CB 41.846 41.846 42.714 -0.868 RESID 55 (F): H 9.329 9.329 7.124 2.205 RESID 56 (E): N 120.126 120.126 119.795 0.331 RESID 56 (E): HA 4.848 4.848 5.166 -0.318 RESID 56 (E): CA 54.199 54.199 52.578 1.621 RESID 56 (E): CB 29.452 29.452 31.788 -2.336 RESID 56 (E): H 8.531 8.531 8.630 -0.099 RESID 57 (P): HA 3.990 3.990 4.190 -0.200 RESID 57 (P): CA 64.863 64.863 64.231 0.632 RESID 57 (P): CB 30.868 30.868 32.014 -1.146 RESID 58 (G): N 113.477 113.477 112.477 1.000 RESID 58 (G): CA 44.366 44.366 44.902 -0.536 RESID 58 (G): H 9.454 9.454 8.413 1.041 RESID 59 (M): N 114.007 114.007 115.083 -1.076 RESID 59 (M): HA 3.946 3.946 3.679 0.267 RESID 59 (M): CA 54.650 54.650 55.517 -0.868 RESID 59 (M): CB 25.875 25.875 28.951 -3.076 RESID 59 (M): H 8.027 8.027 7.917 0.110 RESID 60 (K): N 120.420 120.420 120.859 -0.439 RESID 60 (K): HA 4.466 4.466 4.344 0.122 RESID 60 (K): CA 54.958 54.958 56.047 -1.089 RESID 60 (K): CB 32.310 32.310 32.574 -0.264 RESID 60 (K): H 6.996 6.996 8.048 -1.052 RESID 61 (Q): N 130.250 130.250 126.282 3.968 RESID 61 (Q): HA 3.386 3.386 4.331 -0.945 RESID 61 (Q): CA 56.779 56.779 56.298 0.481 RESID 61 (Q): CB 28.441 28.441 29.576 -1.135 RESID 61 (Q): H 8.965 8.965 8.790 0.175 RESID 62 (K): N 126.196 126.196 124.887 1.309 RESID 62 (K): HA 4.130 4.130 4.357 -0.227 RESID 62 (K): CA 56.690 56.690 55.703 0.987 RESID 62 (K): CB 32.772 32.772 32.843 -0.071 RESID 62 (K): H 7.323 7.323 8.042 -0.719 RESID 63 (A): N 127.588 127.588 124.644 2.944 RESID 63 (A): HA 4.284 4.284 4.621 -0.337 RESID 63 (A): CA 52.645 52.645 50.914 1.731 RESID 63 (A): CB 18.373 18.373 17.712 0.661 RESID 63 (A): H 8.458 8.458 8.691 -0.233 RESID 64 (T): N 111.370 111.370 114.470 -3.100 RESID 64 (T): HA 4.550 4.550 4.524 0.026 RESID 64 (T): CA 60.554 60.554 61.981 -1.427 RESID 64 (T): CB 71.700 71.700 69.653 2.047 RESID 64 (T): H 8.122 8.122 7.880 0.242 RESID 65 (K): N 118.451 118.451 125.434 -6.983 RESID 65 (K): HA 4.419 4.419 4.481 -0.062 RESID 65 (K): CA 55.346 55.346 55.065 0.281 RESID 65 (K): CB 32.482 32.482 35.224 -2.742 RESID 65 (K): H 7.879 7.879 8.405 -0.526 RESID 66 (E): N 118.805 118.805 119.091 -0.286 RESID 66 (E): HA 4.157 4.157 4.119 0.038 RESID 66 (E): CA 55.882 55.882 56.207 -0.325 RESID 66 (E): CB 28.350 28.350 28.282 0.068 RESID 66 (E): H 7.872 7.872 8.544 -0.672 RESID 67 (P): HA 4.854 4.854 4.407 0.447 RESID 67 (P): CA 62.155 62.155 63.437 -1.282 RESID 67 (P): CB 32.690 32.690 32.163 0.527 RESID 68 (I): N 112.686 112.686 121.253 -8.567 RESID 68 (I): HA 4.437 4.437 4.530 -0.093 RESID 68 (I): CA 58.971 58.971 58.972 -0.001 RESID 68 (I): CB 41.525 41.525 41.601 -0.076 RESID 68 (I): H 8.235 8.235 7.689 0.546 RESID 69 (K): N 121.199 121.199 121.744 -0.545 RESID 69 (K): HA 3.941 3.941 4.670 -0.729 RESID 69 (K): CA 55.060 55.060 54.559 0.501 RESID 69 (K): CB 32.140 32.140 32.876 -0.736 RESID 69 (K): H 7.849 7.849 8.260 -0.411 RESID 70 (N): N 126.585 126.585 119.854 6.731 RESID 70 (N): HA 4.222 4.222 4.652 -0.430 RESID 70 (N): CA 53.328 53.328 53.701 -0.373 RESID 70 (N): CB 37.137 37.137 38.375 -1.238 RESID 70 (N): H 10.816 10.816 8.849 1.967 RESID 71 (E): N 126.223 126.223 124.162 2.061 RESID 71 (E): HA 4.653 4.653 4.777 -0.124 RESID 71 (E): CA 55.597 55.597 56.711 -1.114 RESID 71 (E): CB 29.780 29.780 29.614 0.166 RESID 71 (E): H 8.202 8.202 8.809 -0.607 RESID 72 (A): N 120.736 120.736 123.084 -2.348 RESID 72 (A): HA 4.232 4.232 4.138 0.094 RESID 72 (A): CA 55.120 55.120 55.019 0.101 RESID 72 (A): CB 18.506 18.506 19.154 -0.648 RESID 72 (A): H 9.149 9.149 8.950 0.199 RESID 73 (N): N 114.744 114.744 114.475 0.269 RESID 73 (N): HA 3.181 3.181 2.149 1.032 RESID 73 (N): CA 52.331 52.331 53.222 -0.891 RESID 73 (N): CB 34.676 34.676 36.492 -1.816 RESID 73 (N): H 7.892 7.892 8.666 -0.774 RESID 74 (N): N 119.796 119.796 117.354 2.442 RESID 74 (N): HA 4.379 4.379 4.563 -0.184 RESID 74 (N): CA 52.767 52.767 53.639 -0.872 RESID 74 (N): CB 38.415 38.415 38.606 -0.191 RESID 74 (N): H 8.408 8.408 7.275 1.133 RESID 75 (G): N 108.891 108.891 107.080 1.811 RESID 75 (G): CA 45.627 45.627 45.176 0.451 RESID 75 (G): H 7.971 7.971 7.487 0.484 RESID 76 (L): N 120.602 120.602 120.134 0.468 RESID 76 (L): HA 4.311 4.311 4.296 0.015 RESID 76 (L): CA 54.599 54.599 55.361 -0.762 RESID 76 (L): CB 41.088 41.088 42.693 -1.605 RESID 76 (L): H 7.734 7.734 7.814 -0.080 RESID 77 (K): N 121.982 121.982 120.986 0.996 RESID 77 (K): HA 4.450 4.450 4.801 -0.351 RESID 77 (K): CA 55.001 55.001 54.960 0.041 RESID 77 (K): CB 34.700 34.700 36.385 -1.685 RESID 77 (K): H 8.161 8.161 8.237 -0.076 RESID 78 (N): N 124.764 124.764 121.935 2.829 RESID 78 (N): HA 4.667 4.667 5.163 -0.496 RESID 78 (N): CA 54.314 54.314 52.699 1.615 RESID 78 (N): CB 37.130 37.130 40.437 -3.307 RESID 78 (N): H 9.564 9.564 9.384 0.180 RESID 79 (T): N 114.955 114.955 113.696 1.259 RESID 79 (T): HA 4.263 4.263 4.925 -0.662 RESID 79 (T): CA 60.774 60.774 59.895 0.879 RESID 79 (T): CB 70.347 70.347 71.825 -1.478 RESID 79 (T): H 8.190 8.190 8.398 -0.208 RESID 80 (R): N 124.080 124.080 122.388 1.692 RESID 80 (R): HA 3.203 3.203 4.004 -0.801 RESID 80 (R): CA 58.487 58.487 57.668 0.819 RESID 80 (R): CB 28.909 28.909 29.391 -0.482 RESID 80 (R): H 9.203 9.203 8.772 0.431 RESID 81 (G): N 115.741 115.741 114.112 1.629 RESID 81 (G): CA 45.071 45.071 45.291 -0.220 RESID 81 (G): H 8.976 8.976 9.300 -0.324 RESID 82 (T): N 110.362 110.362 111.247 -0.885 RESID 82 (T): HA 4.623 4.623 4.656 -0.033 RESID 82 (T): CA 61.694 61.694 59.826 1.868 RESID 82 (T): CB 72.230 72.230 71.611 0.619 RESID 82 (T): H 8.070 8.070 7.595 0.475 RESID 83 (L): N 121.341 121.341 122.457 -1.116 RESID 83 (L): HA 5.219 5.219 5.306 -0.087 RESID 83 (L): CA 54.350 54.350 54.059 0.290 RESID 83 (L): CB 43.519 43.519 45.990 -2.471 RESID 83 (L): H 7.918 7.918 8.361 -0.443 RESID 84 (A): N 121.663 121.663 123.720 -2.057 RESID 84 (A): HA 5.517 5.517 5.264 0.253 RESID 84 (A): CA 49.069 49.069 49.746 -0.677 RESID 84 (A): CB 23.985 23.985 22.629 1.356 RESID 84 (A): H 8.053 8.053 7.928 0.125 RESID 85 (M): N 115.338 115.338 118.895 -3.557 RESID 85 (M): HA 5.241 5.241 4.803 0.438 RESID 85 (M): CA 52.707 52.707 52.896 -0.189 RESID 85 (M): CB 29.801 29.801 32.086 -2.285 RESID 85 (M): H 7.539 7.539 8.316 -0.777 RESID 86 (A): N 126.558 126.558 126.666 -0.108 RESID 86 (A): HA 4.683 4.683 4.841 -0.158 RESID 86 (A): CA 51.207 51.207 51.278 -0.071 RESID 86 (A): CB 19.416 19.416 20.701 -1.285 RESID 86 (A): H 8.287 8.287 8.758 -0.471 RESID 87 (R): N 113.623 113.623 119.098 -5.475 RESID 87 (R): HA 4.634 4.634 4.854 -0.220 RESID 87 (R): CA 55.768 55.768 55.058 0.710 RESID 87 (R): CB 29.722 29.722 32.497 -2.775 RESID 87 (R): H 8.031 8.031 8.404 -0.373 RESID 88 (T): N 111.627 111.627 115.076 -3.449 RESID 88 (T): HA 4.624 4.624 4.235 0.389 RESID 88 (T): CA 60.554 60.554 65.029 -4.475 RESID 88 (T): CB 68.430 68.430 69.377 -0.947 RESID 88 (T): H 7.892 7.892 8.577 -0.685 RESID 89 (Q): N 117.361 117.361 116.304 1.057 RESID 89 (Q): HA 3.851 3.851 4.543 -0.692 RESID 89 (Q): CA 58.911 58.911 56.485 2.426 RESID 89 (Q): CB 28.370 28.370 30.564 -2.194 RESID 89 (Q): H 8.188 8.188 8.277 -0.090 RESID 90 (A): N 122.998 122.998 124.707 -1.709 RESID 90 (A): HA 4.345 4.345 4.595 -0.250 RESID 90 (A): CA 49.726 49.726 50.356 -0.630 RESID 90 (A): CB 17.174 17.174 17.992 -0.819 RESID 90 (A): H 7.962 7.962 8.120 -0.158 RESID 91 (P): HA 3.468 3.468 3.913 -0.445 RESID 91 (P): CA 65.437 65.437 64.328 1.109 RESID 91 (P): CB 29.969 29.969 31.329 -1.360 RESID 92 (H): N 118.470 118.470 114.157 4.313 RESID 92 (H): HA 4.824 4.824 4.955 -0.131 RESID 92 (H): CA 54.201 54.201 55.208 -1.007 RESID 92 (H): CB 28.309 28.309 28.935 -0.626 RESID 92 (H): H 7.977 7.977 7.977 0.000 RESID 93 (S): N 108.425 108.425 114.702 -6.277 RESID 93 (S): HA 4.380 4.380 4.629 -0.249 RESID 93 (S): CA 57.696 57.696 58.000 -0.304 RESID 93 (S): CB 65.924 65.924 63.908 2.016 RESID 93 (S): H 6.374 6.374 7.674 -1.300 RESID 94 (A): N 130.109 130.109 126.506 3.603 RESID 94 (A): HA 4.276 4.276 5.053 -0.777 RESID 94 (A): CA 54.173 54.173 51.185 2.988 RESID 94 (A): CB 20.366 20.366 18.098 2.268 RESID 94 (A): H 8.543 8.543 7.401 1.142 RESID 95 (T): N 110.794 110.794 114.135 -3.341 RESID 95 (T): HA 4.722 4.722 4.228 0.494 RESID 95 (T): CA 59.725 59.725 64.281 -4.556 RESID 95 (T): CB 70.157 70.157 69.822 0.335 RESID 95 (T): H 8.925 8.925 7.738 1.187 RESID 96 (A): N 121.615 121.615 121.150 0.465 RESID 96 (A): HA 4.427 4.427 4.984 -0.557 RESID 96 (A): CA 51.536 51.536 51.560 -0.024 RESID 96 (A): CB 23.216 23.216 20.516 2.700 RESID 96 (A): H 7.954 7.954 8.287 -0.333 RESID 97 (Q): N 115.548 115.548 120.013 -4.465 RESID 97 (Q): HA 4.629 4.629 4.737 -0.108 RESID 97 (Q): CA 57.388 57.388 55.730 1.658 RESID 97 (Q): CB 30.757 30.757 30.253 0.503 RESID 97 (Q): H 7.866 7.866 8.246 -0.380 RESID 98 (F): N 117.593 117.593 119.606 -2.013 RESID 98 (F): HA 5.788 5.788 5.616 0.172 RESID 98 (F): CA 54.655 54.655 55.665 -1.010 RESID 98 (F): CB 43.225 43.225 43.170 0.055 RESID 98 (F): H 7.623 7.623 8.365 -0.742 RESID 99 (F): N 116.226 116.226 114.409 1.817 RESID 99 (F): HA 5.732 5.732 5.300 0.432 RESID 99 (F): CA 55.049 55.049 55.720 -0.671 RESID 99 (F): CB 44.020 44.020 42.170 1.850 RESID 99 (F): H 9.518 9.518 8.643 0.875 RESID 100 (I): N 117.687 117.687 120.345 -2.658 RESID 100 (I): HA 4.827 4.827 4.831 -0.004 RESID 100 (I): CA 59.349 59.349 60.152 -0.803 RESID 100 (I): CB 39.669 39.669 39.729 -0.060 RESID 100 (I): H 9.136 9.136 8.756 0.380 RESID 101 (N): N 126.524 126.524 128.127 -1.603 RESID 101 (N): HA 4.459 4.459 4.731 -0.272 RESID 101 (N): CA 55.733 55.733 53.285 2.448 RESID 101 (N): CB 39.926 39.926 37.878 2.048 RESID 101 (N): H 8.877 8.877 9.237 -0.360 RESID 102 (V): N 117.660 117.660 124.828 -7.168 RESID 102 (V): HA 4.411 4.411 3.923 0.488 RESID 102 (V): CA 61.907 61.907 63.671 -1.764 RESID 102 (V): CB 30.370 30.370 32.755 -2.385 RESID 102 (V): H 7.700 7.700 7.920 -0.220 RESID 103 (V): N 116.637 116.637 112.025 4.612 RESID 103 (V): HA 4.353 4.353 4.475 -0.122 RESID 103 (V): CA 59.659 59.659 58.795 0.863 RESID 103 (V): CB 35.510 35.510 34.267 1.243 RESID 103 (V): H 7.753 7.753 7.073 0.680 RESID 104 (D): N 118.510 118.510 121.236 -2.726 RESID 104 (D): HA 4.255 4.255 4.607 -0.352 RESID 104 (D): CA 55.500 55.500 55.074 0.426 RESID 104 (D): CB 39.088 39.088 41.337 -2.249 RESID 104 (D): H 8.171 8.171 8.556 -0.385 RESID 105 (N): N 128.132 128.132 125.244 2.888 RESID 105 (N): HA 5.079 5.079 5.070 0.009 RESID 105 (N): CA 51.529 51.529 52.280 -0.751 RESID 105 (N): CB 39.135 39.135 39.386 -0.251 RESID 105 (N): H 8.352 8.352 8.209 0.143 RESID 106 (D): N 121.636 121.636 122.848 -1.212 RESID 106 (D): HA 4.271 4.271 4.348 -0.077 RESID 106 (D): CA 56.787 56.787 57.623 -0.836 RESID 106 (D): CB 39.805 39.805 41.139 -1.334 RESID 106 (D): H 8.203 8.203 8.993 -0.790 RESID 107 (F): N 114.525 114.525 115.311 -0.786 RESID 107 (F): HA 4.498 4.498 4.370 0.128 RESID 107 (F): CA 57.395 57.395 59.402 -2.007 RESID 107 (F): CB 36.780 36.780 38.240 -1.460 RESID 107 (F): H 7.388 7.388 8.088 -0.700 RESID 108 (L): N 121.576 121.576 118.037 3.539 RESID 108 (L): HA 4.466 4.466 4.319 0.147 RESID 108 (L): CA 54.478 54.478 55.114 -0.636 RESID 108 (L): CB 42.099 42.099 41.164 0.934 RESID 108 (L): H 7.163 7.163 7.195 -0.032 RESID 109 (N): N 116.121 116.121 117.612 -1.491 RESID 109 (N): HA 5.149 5.149 4.861 0.288 RESID 109 (N): CA 52.970 52.970 53.240 -0.270 RESID 109 (N): CB 38.119 38.119 39.092 -0.973 RESID 109 (N): H 7.312 7.312 7.682 -0.370 RESID 110 (F): N 124.182 124.182 120.493 3.689 RESID 110 (F): HA 4.252 4.252 4.587 -0.335 RESID 110 (F): CA 59.055 59.055 59.539 -0.484 RESID 110 (F): CB 39.793 39.793 40.131 -0.338 RESID 110 (F): H 8.825 8.825 7.983 0.842 RESID 111 (S): N 122.136 122.136 117.743 4.393 RESID 111 (S): HA 4.179 4.179 4.324 -0.145 RESID 111 (S): CA 57.521 57.521 57.859 -0.339 RESID 111 (S): CB 64.617 64.617 63.902 0.715 RESID 111 (S): H 9.456 9.456 7.121 2.335 RESID 112 (G): N 110.435 110.435 108.053 2.382 RESID 112 (G): CA 45.378 45.378 45.454 -0.076 RESID 112 (G): H 5.514 5.514 7.140 -1.626 RESID 113 (E): N 118.926 118.926 116.793 2.133 RESID 113 (E): HA 2.647 2.647 3.312 -0.665 RESID 113 (E): CA 54.970 54.970 56.923 -1.953 RESID 113 (E): CB 26.663 26.663 29.132 -2.469 RESID 113 (E): H 7.862 7.862 8.192 -0.330 RESID 114 (S): N 119.323 119.323 112.792 6.531 RESID 114 (S): HA 4.625 4.625 4.825 -0.200 RESID 114 (S): CA 56.279 56.279 57.267 -0.988 RESID 114 (S): H 7.621 7.621 7.639 -0.018 RESID 115 (L): N 122.373 122.373 125.917 -3.544 RESID 115 (L): HA 4.117 4.117 4.116 0.001 RESID 115 (L): CA 58.960 58.960 57.563 1.397 RESID 115 (L): CB 41.125 41.125 42.027 -0.902 RESID 115 (L): H 8.745 8.745 8.929 -0.184 RESID 116 (Q): N 114.490 114.490 116.087 -1.597 RESID 116 (Q): HA 4.262 4.262 4.339 -0.077 RESID 116 (Q): CA 57.127 57.127 56.794 0.334 RESID 116 (Q): CB 28.197 28.197 28.319 -0.122 RESID 116 (Q): H 8.292 8.292 8.316 -0.024 RESID 117 (G): N 109.729 109.729 109.332 0.397 RESID 117 (G): CA 45.541 45.541 45.026 0.515 RESID 117 (G): H 7.832 7.832 8.390 -0.558 RESID 118 (W): N 123.807 123.807 123.097 0.710 RESID 118 (W): HA 4.314 4.314 5.198 -0.884 RESID 118 (W): CA 62.294 62.294 53.453 8.841 RESID 118 (W): CB 30.167 30.167 28.876 1.291 RESID 118 (W): H 7.801 7.801 7.835 -0.034 RESID 119 (G): N 124.815 124.815 110.459 14.356 RESID 119 (G): CA 45.319 45.319 44.979 0.340 RESID 119 (G): H 7.438 7.438 8.164 -0.726 RESID 120 (Y): N 119.720 119.720 117.505 2.215 RESID 120 (Y): HA 5.202 5.202 4.988 0.214 RESID 120 (Y): CA 57.319 57.319 57.137 0.182 RESID 120 (Y): CB 39.739 39.739 42.389 -2.651 RESID 120 (Y): H 8.281 8.281 7.763 0.518 RESID 121 (C): N 126.117 126.117 122.419 3.698 RESID 121 (C): HA 4.239 4.239 4.761 -0.522 RESID 121 (C): CA 59.697 59.697 57.986 1.711 RESID 121 (C): CB 28.010 28.010 28.482 -0.472 RESID 121 (C): H 9.818 9.818 9.211 0.607 RESID 122 (V): N 106.168 106.168 130.521 -24.353 RESID 122 (V): HA 4.563 4.563 4.281 0.282 RESID 122 (V): CA 62.650 62.650 62.464 0.187 RESID 122 (V): CB 31.479 31.479 29.756 1.723 RESID 122 (V): H 9.382 9.382 8.945 0.437 RESID 123 (F): N 118.398 118.398 122.595 -4.197 RESID 123 (F): HA 4.861 4.861 4.537 0.324 RESID 123 (F): CA 54.939 54.939 58.063 -3.124 RESID 123 (F): CB 41.640 41.640 39.411 2.229 RESID 123 (F): H 7.842 7.842 7.986 -0.144 RESID 124 (A): N 124.412 124.412 118.352 6.060 RESID 124 (A): HA 3.650 3.650 3.641 0.009 RESID 124 (A): CA 50.759 50.759 50.539 0.219 RESID 124 (A): CB 22.635 22.635 20.611 2.023 RESID 124 (A): H 7.327 7.327 7.008 0.319 RESID 125 (E): N 115.272 115.272 117.151 -1.879 RESID 125 (E): HA 4.771 4.771 4.635 0.136 RESID 125 (E): CA 54.651 54.651 54.207 0.444 RESID 125 (E): CB 32.770 32.770 33.514 -0.744 RESID 125 (E): H 8.223 8.223 8.098 0.125 RESID 126 (V): N 123.948 123.948 121.476 2.472 RESID 126 (V): HA 3.909 3.909 3.934 -0.025 RESID 126 (V): CA 63.265 63.265 63.675 -0.410 RESID 126 (V): CB 31.810 31.810 32.663 -0.853 RESID 126 (V): H 8.786 8.786 8.205 0.581 RESID 127 (V): N 123.644 123.644 127.046 -3.402 RESID 127 (V): HA 4.350 4.350 4.197 0.153 RESID 127 (V): CA 61.494 61.494 63.165 -1.671 RESID 127 (V): CB 32.482 32.482 33.036 -0.554 RESID 127 (V): H 9.096 9.096 8.974 0.122 RESID 128 (D): N 121.165 121.165 119.257 1.908 RESID 128 (D): HA 4.922 4.922 4.824 0.098 RESID 128 (D): CA 54.401 54.401 53.874 0.527 RESID 128 (D): CB 43.049 43.049 44.263 -1.214 RESID 128 (D): H 7.719 7.719 7.685 0.034 RESID 129 (G): N 110.821 110.821 108.607 2.214 RESID 129 (G): CA 45.761 45.761 45.595 0.166 RESID 129 (G): H 8.276 8.276 8.951 -0.675 RESID 130 (M): N 122.991 122.991 120.387 2.604 RESID 130 (M): HA 4.468 4.468 4.184 0.284 RESID 130 (M): CA 55.953 55.953 58.036 -2.083 RESID 130 (M): CB 28.771 28.771 31.447 -2.676 RESID 130 (M): H 8.945 8.945 8.445 0.500 RESID 131 (D): N 117.183 117.183 118.573 -1.390 RESID 131 (D): HA 4.245 4.245 4.429 -0.184 RESID 131 (D): CA 56.639 56.639 57.145 -0.506 RESID 131 (D): CB 38.678 38.678 40.335 -1.657 RESID 131 (D): H 8.924 8.924 8.762 0.162 RESID 132 (V): N 124.340 124.340 118.904 5.436 RESID 132 (V): HA 3.439 3.439 3.782 -0.343 RESID 132 (V): CA 66.015 66.015 65.759 0.256 RESID 132 (V): CB 30.781 30.781 32.128 -1.347 RESID 132 (V): H 7.222 7.222 7.497 -0.275 RESID 133 (V): N 121.730 121.730 120.492 1.238 RESID 133 (V): HA 3.018 3.018 3.452 -0.434 RESID 133 (V): CA 67.076 67.076 66.902 0.174 RESID 133 (V): CB 30.820 30.820 31.398 -0.577 RESID 133 (V): H 7.367 7.367 7.953 -0.586 RESID 134 (D): N 117.555 117.555 116.547 1.008 RESID 134 (D): HA 4.250 4.250 4.383 -0.133 RESID 134 (D): CA 56.263 56.263 56.461 -0.198 RESID 134 (D): CB 39.812 39.812 41.069 -1.256 RESID 134 (D): H 8.411 8.411 8.314 0.097 RESID 135 (K): N 122.646 122.646 118.927 3.719 RESID 135 (K): HA 4.001 4.001 4.223 -0.222 RESID 135 (K): CA 58.908 58.908 57.599 1.309 RESID 135 (K): CB 32.010 32.010 32.290 -0.280 RESID 135 (K): H 7.418 7.418 7.378 0.040 RESID 136 (I): N 121.613 121.613 118.974 2.639 RESID 136 (I): HA 3.062 3.062 3.495 -0.433 RESID 136 (I): CA 65.307 65.307 65.123 0.184 RESID 136 (I): CB 37.299 37.299 37.786 -0.487 RESID 136 (I): H 8.075 8.075 8.238 -0.163 RESID 137 (K): N 113.499 113.499 115.621 -2.122 RESID 137 (K): HA 3.744 3.744 4.164 -0.420 RESID 137 (K): CA 57.888 57.888 57.594 0.294 RESID 137 (K): CB 31.355 31.355 32.179 -0.824 RESID 137 (K): H 7.976 7.976 7.663 0.313 RESID 138 (G): N 104.829 104.829 106.999 -2.170 RESID 138 (G): CA 44.181 44.181 45.206 -1.025 RESID 138 (G): H 6.858 6.858 7.562 -0.704 RESID 139 (V): N 116.189 116.189 117.122 -0.933 RESID 139 (V): HA 4.083 4.083 4.000 0.083 RESID 139 (V): CA 61.744 61.744 64.124 -2.380 RESID 139 (V): CB 32.850 32.850 32.336 0.514 RESID 139 (V): H 7.220 7.220 7.738 -0.518 RESID 140 (A): N 123.097 123.097 121.714 1.383 RESID 140 (A): HA 4.282 4.282 4.671 -0.389 RESID 140 (A): CA 52.850 52.850 52.468 0.382 RESID 140 (A): CB 18.372 18.372 20.477 -2.105 RESID 140 (A): H 8.262 8.262 8.022 0.240 RESID 141 (T): N 113.326 113.326 112.970 0.356 RESID 141 (T): HA 4.925 4.925 4.794 0.131 RESID 141 (T): CA 59.382 59.382 60.926 -1.544 RESID 141 (T): CB 73.286 73.286 71.855 1.431 RESID 141 (T): H 8.278 8.278 7.949 0.329 RESID 142 (G): N 107.299 107.299 110.637 -3.338 RESID 142 (G): CA 45.172 45.172 45.635 -0.463 RESID 142 (G): H 8.484 8.484 8.411 0.073 RESID 143 (R): N 120.230 120.230 120.766 -0.536 RESID 143 (R): HA 4.797 4.797 4.232 0.565 RESID 143 (R): CA 55.200 55.200 56.559 -1.359 RESID 143 (R): CB 31.351 31.351 30.745 0.606 RESID 143 (R): H 8.185 8.185 8.160 0.025 RESID 144 (S): N 119.429 119.429 117.017 2.412 RESID 144 (S): HA 4.466 4.466 4.704 -0.238 RESID 144 (S): CA 56.856 56.856 56.671 0.185 RESID 144 (S): CB 63.174 63.174 64.534 -1.360 RESID 144 (S): H 8.427 8.427 8.423 0.004 RESID 145 (G): N 117.736 117.736 111.903 5.833 RESID 145 (G): CA 46.686 46.686 46.834 -0.148 RESID 145 (G): H 8.902 8.902 8.872 0.030 RESID 146 (M): N 125.723 125.723 119.228 6.495 RESID 146 (M): HA 4.315 4.315 4.391 -0.076 RESID 146 (M): CA 55.431 55.431 55.998 -0.567 RESID 146 (M): H 8.827 8.827 7.573 1.254 RESID 147 (H): N 121.581 121.581 116.343 5.238 RESID 147 (H): HA 4.424 4.424 4.892 -0.468 RESID 147 (H): CA 56.075 56.075 54.910 1.165 RESID 147 (H): CB 31.593 31.593 32.068 -0.475 RESID 147 (H): H 8.010 8.010 7.992 0.018 RESID 148 (Q): N 121.305 121.305 123.074 -1.769 RESID 148 (Q): HA 4.470 4.470 4.429 0.041 RESID 148 (Q): CA 54.464 54.464 55.729 -1.265 RESID 148 (Q): CB 31.691 31.691 30.235 1.456 RESID 148 (Q): H 8.681 8.681 8.777 -0.096 RESID 149 (D): N 117.085 117.085 118.004 -0.919 RESID 149 (D): CB 39.479 39.479 38.841 0.638 RESID 149 (D): H 8.635 8.635 8.898 -0.263 RESID 150 (V): N 120.313 120.313 110.994 9.319 RESID 150 (V): HA 4.379 4.379 4.823 -0.444 RESID 150 (V): CA 59.168 59.168 57.924 1.244 RESID 150 (V): CB 33.080 33.080 35.168 -2.088 RESID 150 (V): H 8.470 8.470 7.597 0.873 RESID 151 (P): HA 4.414 4.414 4.668 -0.254 RESID 151 (P): CA 63.936 63.936 62.633 1.302 RESID 151 (P): CB 32.176 32.176 32.223 -0.047 RESID 152 (K): N 125.675 125.675 121.690 3.985 RESID 152 (K): HA 3.871 3.871 4.246 -0.375 RESID 152 (K): CA 58.601 58.601 57.232 1.369 RESID 152 (K): CB 31.785 31.785 32.822 -1.037 RESID 152 (K): H 8.169 8.169 8.257 -0.088 RESID 153 (E): N 119.081 119.081 121.164 -2.083 RESID 153 (E): HA 4.395 4.395 4.336 0.059 RESID 153 (E): CA 54.216 54.216 55.288 -1.072 RESID 153 (E): CB 30.738 30.738 30.599 0.139 RESID 153 (E): H 7.960 7.960 8.213 -0.253 RESID 154 (D): N 121.884 121.884 121.047 0.837 RESID 154 (D): HA 4.232 4.232 4.570 -0.338 RESID 154 (D): CA 56.100 56.100 53.695 2.405 RESID 154 (D): CB 40.540 40.540 40.685 -0.145 RESID 154 (D): H 8.149 8.149 8.602 -0.453 RESID 155 (V): N 129.777 129.777 125.710 4.067 RESID 155 (V): HA 4.439 4.439 4.510 -0.071 RESID 155 (V): CA 62.311 62.311 61.946 0.365 RESID 155 (V): CB 31.469 31.469 31.858 -0.389 RESID 155 (V): H 10.043 10.043 8.652 1.391 RESID 156 (I): N 125.807 125.807 123.067 2.740 RESID 156 (I): HA 4.412 4.412 5.318 -0.906 RESID 156 (I): CA 60.685 60.685 58.623 2.062 RESID 156 (I): CB 42.914 42.914 42.646 0.268 RESID 156 (I): H 8.252 8.252 9.196 -0.944 RESID 157 (I): N 126.581 126.581 126.460 0.121 RESID 157 (I): HA 3.679 3.679 4.204 -0.525 RESID 157 (I): CA 62.505 62.505 61.919 0.587 RESID 157 (I): CB 36.372 36.372 36.409 -0.037 RESID 157 (I): H 9.168 9.168 9.044 0.124 RESID 158 (E): N 130.185 130.185 128.483 1.702 RESID 158 (E): HA 4.040 4.040 4.203 -0.163 RESID 158 (E): CA 58.906 58.906 59.027 -0.121 RESID 158 (E): CB 29.998 29.998 30.639 -0.641 RESID 158 (E): H 8.910 8.910 8.580 0.330 RESID 159 (S): N 108.037 108.037 111.241 -3.204 RESID 159 (S): HA 4.399 4.399 4.912 -0.513 RESID 159 (S): CA 57.505 57.505 57.505 0.000 RESID 159 (S): CB 64.403 64.403 65.433 -1.030 RESID 159 (S): H 7.772 7.772 8.321 -0.549 RESID 160 (V): N 119.790 119.790 121.787 -1.997 RESID 160 (V): HA 5.175 5.175 5.273 -0.098 RESID 160 (V): CA 60.565 60.565 60.846 -0.281 RESID 160 (V): CB 35.015 35.015 35.929 -0.914 RESID 160 (V): H 7.681 7.681 8.233 -0.552 RESID 161 (T): N 122.628 122.628 121.505 1.123 RESID 161 (T): HA 4.662 4.662 4.782 -0.120 RESID 161 (T): CA 61.452 61.452 61.100 0.352 RESID 161 (T): CB 70.781 70.781 71.568 -0.787 RESID 161 (T): H 8.817 8.817 9.143 -0.326 RESID 162 (V): N 129.304 129.304 128.053 1.251 RESID 162 (V): HA 4.487 4.487 4.328 0.159 RESID 162 (V): CA 61.757 61.757 62.471 -0.714 RESID 162 (V): CB 32.482 32.482 32.521 -0.039 RESID 162 (V): H 9.075 9.075 8.722 0.353 RESID 163 (S): N 123.979 123.979 123.523 0.456 RESID 163 (S): HA 4.601 4.601 4.709 -0.108 RESID 163 (S): CA 57.521 57.521 56.522 0.999 RESID 163 (S): CB 64.409 64.409 64.573 -0.164 RESID 163 (S): H 8.727 8.727 8.587 0.140 N HA C CA CB H RESID 3 (T): -1.663 0.149 ----- -0.510 0.517 -0.168 RESID 4 (F): -0.852 -0.151 ----- -0.792 -1.123 0.344 RESID 5 (H): 1.468 0.411 ----- -1.181 -3.882 -0.348 RESID 6 (T): 0.241 1.253 ----- 1.203 1.163 -0.343 RESID 7 (N): -0.333 -0.009 ----- 0.041 -3.292 0.665 RESID 8 (H): 2.473 -0.362 ----- 1.191 1.146 1.417 RESID 9 (G): 0.018 ----- ----- -1.202 ----- -0.341 RESID 10 (D): 1.421 0.781 ----- -0.862 0.190 0.427 RESID 11 (I): -2.825 -0.343 ----- 1.210 -0.858 -0.076 RESID 12 (V): 4.974 -0.339 ----- 1.786 -2.488 -0.014 RESID 13 (I): 1.675 -0.043 ----- 0.195 -0.328 0.474 RESID 14 (K): 0.334 0.197 ----- 0.010 1.111 -0.017 RESID 15 (T): -3.129 -0.097 ----- -0.665 -0.363 0.104 RESID 16 (F): -1.265 0.500 ----- -1.492 -0.431 -0.550 RESID 17 (D): -2.766 -0.790 ----- 0.434 -2.018 0.973 RESID 18 (D): -6.870 -0.132 ----- -1.682 -0.879 -0.159 RESID 19 (K): 1.528 0.047 ----- -0.998 0.529 -0.639 RESID 20 (A): 1.918 -0.400 ----- -0.709 -0.684 -0.625 RESID 21 (P): ----- 0.132 ----- 0.666 -0.325 ----- RESID 22 (E): 4.344 -0.148 ----- 0.439 -0.491 1.731 RESID 23 (T): 4.641 -0.527 ----- -0.355 -1.171 0.547 RESID 24 (V): 3.374 -0.320 ----- 1.407 -0.369 0.910 RESID 25 (K): 0.570 -0.085 ----- 0.684 -0.209 -0.852 RESID 26 (N): -0.959 -0.402 ----- 0.706 2.314 -0.172 RESID 27 (F): -2.046 0.099 ----- -0.955 0.601 0.039 RESID 28 (L): 1.110 -0.219 ----- -0.262 -0.192 0.586 RESID 29 (D): 2.140 -0.047 ----- 0.090 -1.489 -0.219 RESID 30 (Y): -0.760 -0.280 ----- 0.432 -0.392 -0.451 RESID 31 (C): -1.850 -0.169 ----- 0.477 -0.028 -0.041 RESID 32 (R): 1.224 -0.258 ----- 0.968 0.378 0.663 RESID 33 (E): -0.170 -0.205 ----- 0.176 -0.554 0.229 RESID 34 (G): 0.533 ----- ----- 0.121 ----- -0.081 RESID 35 (F): 0.700 -0.476 ----- 1.966 0.704 -0.363 RESID 36 (Y): -4.060 0.006 ----- -0.352 -0.829 -0.975 RESID 37 (N): 2.088 -0.784 ----- 0.212 -2.428 -0.562 RESID 38 (N): 2.251 -0.351 ----- 0.267 0.899 0.795 RESID 39 (T): -3.344 -0.212 ----- -0.065 1.671 -0.143 RESID 40 (I): -6.257 0.460 ----- 0.355 -2.268 -0.455 RESID 41 (F): 0.269 0.087 ----- 0.952 -2.063 -0.502 RESID 42 (H): 0.835 -0.450 ----- 1.556 0.735 -0.495 RESID 43 (R): 3.923 -0.267 ----- 1.331 -0.369 -0.446 RESID 44 (V): 5.776 -0.406 ----- 2.022 0.461 0.889 RESID 45 (I): -0.205 -0.172 ----- 0.564 -1.669 0.086 RESID 46 (N): 0.568 -0.387 ----- -0.098 -1.958 0.334 RESID 47 (G): 2.171 ----- ----- 0.179 ----- -1.372 RESID 48 (F): -2.051 0.327 ----- 1.284 -2.814 0.099 RESID 49 (M): 0.092 0.461 ----- 1.568 1.838 1.348 RESID 50 (I): -2.227 -0.073 ----- 0.520 -0.758 0.112 RESID 51 (Q): 3.367 0.175 ----- 0.094 -1.018 1.172 RESID 52 (G): 3.362 ----- ----- 0.800 ----- -0.498 RESID 53 (G): -0.093 ----- ----- -0.512 ----- 0.214 RESID 54 (G): 23.055 ----- ----- 0.054 ----- 0.658 RESID 55 (F): 4.628 -0.021 ----- 0.387 -0.868 2.205 RESID 56 (E): 0.331 -0.318 ----- 1.621 -2.336 -0.099 RESID 57 (P): ----- -0.200 ----- 0.632 -1.146 ----- RESID 58 (G): 1.000 ----- ----- -0.536 ----- 1.041 RESID 59 (M): -1.076 0.267 ----- -0.868 -3.076 0.110 RESID 60 (K): -0.439 0.122 ----- -1.089 -0.264 -1.052 RESID 61 (Q): 3.968 -0.945 ----- 0.481 -1.135 0.175 RESID 62 (K): 1.309 -0.227 ----- 0.987 -0.071 -0.719 RESID 63 (A): 2.944 -0.337 ----- 1.731 0.661 -0.233 RESID 64 (T): -3.100 0.026 ----- -1.427 2.047 0.242 RESID 65 (K): -6.983 -0.062 ----- 0.281 -2.742 -0.526 RESID 66 (E): -0.286 0.038 ----- -0.325 0.068 -0.672 RESID 67 (P): ----- 0.447 ----- -1.282 0.527 ----- RESID 68 (I): -8.567 -0.093 ----- -0.001 -0.076 0.546 RESID 69 (K): -0.545 -0.729 ----- 0.501 -0.736 -0.411 RESID 70 (N): 6.731 -0.430 ----- -0.373 -1.238 1.967 RESID 71 (E): 2.061 -0.124 ----- -1.114 0.166 -0.607 RESID 72 (A): -2.348 0.094 ----- 0.101 -0.648 0.199 RESID 73 (N): 0.269 1.032 ----- -0.891 -1.816 -0.774 RESID 74 (N): 2.442 -0.184 ----- -0.872 -0.191 1.133 RESID 75 (G): 1.811 ----- ----- 0.451 ----- 0.484 RESID 76 (L): 0.468 0.015 ----- -0.762 -1.605 -0.080 RESID 77 (K): 0.996 -0.351 ----- 0.041 -1.685 -0.076 RESID 78 (N): 2.829 -0.496 ----- 1.615 -3.307 0.180 RESID 79 (T): 1.259 -0.662 ----- 0.879 -1.478 -0.208 RESID 80 (R): 1.692 -0.801 ----- 0.819 -0.482 0.431 RESID 81 (G): 1.629 ----- ----- -0.220 ----- -0.324 RESID 82 (T): -0.885 -0.033 ----- 1.868 0.619 0.475 RESID 83 (L): -1.116 -0.087 ----- 0.290 -2.471 -0.443 RESID 84 (A): -2.057 0.253 ----- -0.677 1.356 0.125 RESID 85 (M): -3.557 0.438 ----- -0.189 -2.285 -0.777 RESID 86 (A): -0.108 -0.158 ----- -0.071 -1.285 -0.471 RESID 87 (R): -5.475 -0.220 ----- 0.710 -2.775 -0.373 RESID 88 (T): -3.449 0.389 ----- -4.475 -0.947 -0.685 RESID 89 (Q): 1.057 -0.692 ----- 2.426 -2.194 -0.090 RESID 90 (A): -1.709 -0.250 ----- -0.630 -0.819 -0.158 RESID 91 (P): ----- -0.445 ----- 1.109 -1.360 ----- RESID 92 (H): 4.313 -0.131 ----- -1.007 -0.626 0.000 RESID 93 (S): -6.277 -0.249 ----- -0.304 2.016 -1.300 RESID 94 (A): 3.603 -0.777 ----- 2.988 2.268 1.142 RESID 95 (T): -3.341 0.494 ----- -4.556 0.335 1.187 RESID 96 (A): 0.465 -0.557 ----- -0.024 2.700 -0.333 RESID 97 (Q): -4.465 -0.108 ----- 1.658 0.503 -0.380 RESID 98 (F): -2.013 0.172 ----- -1.010 0.055 -0.742 RESID 99 (F): 1.817 0.432 ----- -0.671 1.850 0.875 RESID 100 (I): -2.658 -0.004 ----- -0.803 -0.060 0.380 RESID 101 (N): -1.603 -0.272 ----- 2.448 2.048 -0.360 RESID 102 (V): -7.168 0.488 ----- -1.764 -2.385 -0.220 RESID 103 (V): 4.612 -0.122 ----- 0.863 1.243 0.680 RESID 104 (D): -2.726 -0.352 ----- 0.426 -2.249 -0.385 RESID 105 (N): 2.888 0.009 ----- -0.751 -0.251 0.143 RESID 106 (D): -1.212 -0.077 ----- -0.836 -1.334 -0.790 RESID 107 (F): -0.786 0.128 ----- -2.007 -1.460 -0.700 RESID 108 (L): 3.539 0.147 ----- -0.636 0.934 -0.032 RESID 109 (N): -1.491 0.288 ----- -0.270 -0.973 -0.370 RESID 110 (F): 3.689 -0.335 ----- -0.484 -0.338 0.842 RESID 111 (S): 4.393 -0.145 ----- -0.339 0.715 2.335 RESID 112 (G): 2.382 ----- ----- -0.076 ----- -1.626 RESID 113 (E): 2.133 -0.665 ----- -1.953 -2.469 -0.330 RESID 114 (S): 6.531 -0.200 ----- -0.988 ----- -0.018 RESID 115 (L): -3.544 0.001 ----- 1.397 -0.902 -0.184 RESID 116 (Q): -1.597 -0.077 ----- 0.334 -0.122 -0.024 RESID 117 (G): 0.397 ----- ----- 0.515 ----- -0.558 RESID 118 (W): 0.710 -0.884 ----- 8.841 1.291 -0.034 RESID 119 (G): 14.356 ----- ----- 0.340 ----- -0.726 RESID 120 (Y): 2.215 0.214 ----- 0.182 -2.651 0.518 RESID 121 (C): 3.698 -0.522 ----- 1.711 -0.472 0.607 RESID 122 (V): -24.353 0.282 ----- 0.187 1.723 0.437 RESID 123 (F): -4.197 0.324 ----- -3.124 2.229 -0.144 RESID 124 (A): 6.060 0.009 ----- 0.219 2.023 0.319 RESID 125 (E): -1.879 0.136 ----- 0.444 -0.744 0.125 RESID 126 (V): 2.472 -0.025 ----- -0.410 -0.853 0.581 RESID 127 (V): -3.402 0.153 ----- -1.671 -0.554 0.122 RESID 128 (D): 1.908 0.098 ----- 0.527 -1.214 0.034 RESID 129 (G): 2.214 ----- ----- 0.166 ----- -0.675 RESID 130 (M): 2.604 0.284 ----- -2.083 -2.676 0.500 RESID 131 (D): -1.390 -0.184 ----- -0.506 -1.657 0.162 RESID 132 (V): 5.436 -0.343 ----- 0.256 -1.347 -0.275 RESID 133 (V): 1.238 -0.434 ----- 0.174 -0.577 -0.586 RESID 134 (D): 1.008 -0.133 ----- -0.198 -1.256 0.097 RESID 135 (K): 3.719 -0.222 ----- 1.309 -0.280 0.040 RESID 136 (I): 2.639 -0.433 ----- 0.184 -0.487 -0.163 RESID 137 (K): -2.122 -0.420 ----- 0.294 -0.824 0.313 RESID 138 (G): -2.170 ----- ----- -1.025 ----- -0.704 RESID 139 (V): -0.933 0.083 ----- -2.380 0.514 -0.518 RESID 140 (A): 1.383 -0.389 ----- 0.382 -2.105 0.240 RESID 141 (T): 0.356 0.131 ----- -1.544 1.431 0.329 RESID 142 (G): -3.338 ----- ----- -0.463 ----- 0.073 RESID 143 (R): -0.536 0.565 ----- -1.359 0.606 0.025 RESID 144 (S): 2.412 -0.238 ----- 0.185 -1.360 0.004 RESID 145 (G): 5.833 ----- ----- -0.148 ----- 0.030 RESID 146 (M): 6.495 -0.076 ----- -0.567 ----- 1.254 RESID 147 (H): 5.238 -0.468 ----- 1.165 -0.475 0.018 RESID 148 (Q): -1.769 0.041 ----- -1.265 1.456 -0.096 RESID 149 (D): -0.919 ----- ----- ----- 0.638 -0.263 RESID 150 (V): 9.319 -0.444 ----- 1.244 -2.088 0.873 RESID 151 (P): ----- -0.254 ----- 1.302 -0.047 ----- RESID 152 (K): 3.985 -0.375 ----- 1.369 -1.037 -0.088 RESID 153 (E): -2.083 0.059 ----- -1.072 0.139 -0.253 RESID 154 (D): 0.837 -0.338 ----- 2.405 -0.145 -0.453 RESID 155 (V): 4.067 -0.071 ----- 0.365 -0.389 1.391 RESID 156 (I): 2.740 -0.906 ----- 2.062 0.268 -0.944 RESID 157 (I): 0.121 -0.525 ----- 0.587 -0.037 0.124 RESID 158 (E): 1.702 -0.163 ----- -0.121 -0.641 0.330 RESID 159 (S): -3.204 -0.513 ----- 0.000 -1.030 -0.549 RESID 160 (V): -1.997 -0.098 ----- -0.281 -0.914 -0.552 RESID 161 (T): 1.123 -0.120 ----- 0.352 -0.787 -0.326 RESID 162 (V): 1.251 0.159 ----- -0.714 -0.039 0.353 RESID 163 (S): 0.456 -0.108 ----- 0.999 -0.164 0.140 DATA CS_STAT_INFO N RMS: 4.224 ppm Count: 157 Average Difference: -0.528 +/- 4.205 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 161 Average Difference: 0.093 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 161 Average Difference: -0.094 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 144 Average Difference: 0.488 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 157 Average Difference: -0.035 +/- 0.653 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.630 3.146 RESID 2 (V): HA 4.775 4.775 4.768 0.007 RESID 2 (V): CA 61.024 61.024 60.731 0.293 RESID 2 (V): CB 35.131 35.131 34.039 1.092 RESID 2 (V): H 8.961 8.961 8.857 0.104 RESID 3 (T): N 121.749 121.749 124.490 -2.741 RESID 3 (T): HA 5.053 5.053 4.837 0.216 RESID 3 (T): CA 61.176 61.176 61.817 -0.641 RESID 3 (T): CB 70.356 70.356 69.804 0.552 RESID 3 (T): H 8.912 8.912 9.142 -0.230 RESID 4 (F): N 125.726 125.726 126.652 -0.926 RESID 4 (F): HA 4.795 4.795 5.067 -0.272 RESID 4 (F): CA 54.011 54.011 54.670 -0.659 RESID 4 (F): CB 38.721 38.721 39.972 -1.251 RESID 4 (F): H 9.442 9.442 9.159 0.283 RESID 5 (H): N 125.337 125.337 124.942 0.395 RESID 5 (H): HA 5.349 5.349 4.996 0.353 RESID 5 (H): CA 54.308 54.308 55.175 -0.867 RESID 5 (H): CB 26.517 26.517 29.394 -2.877 RESID 5 (H): H 8.897 8.897 9.494 -0.597 RESID 6 (T): N 115.752 115.752 116.637 -0.885 RESID 6 (T): HA 6.126 6.126 4.994 1.132 RESID 6 (T): CA 60.220 60.220 59.530 0.690 RESID 6 (T): CB 72.515 72.515 71.174 1.341 RESID 6 (T): H 7.881 7.881 8.261 -0.380 RESID 7 (N): N 119.451 119.451 123.332 -3.881 RESID 7 (N): HA 4.575 4.575 4.566 0.009 RESID 7 (N): CA 54.493 54.493 55.187 -0.694 RESID 7 (N): CB 35.334 35.334 37.865 -2.531 RESID 7 (N): H 9.334 9.334 8.855 0.479 RESID 8 (H): N 118.490 118.490 117.801 0.689 RESID 8 (H): HA 4.491 4.491 4.705 -0.214 RESID 8 (H): CA 56.790 56.790 57.416 -0.625 RESID 8 (H): CB 32.634 32.634 31.594 1.040 RESID 8 (H): H 8.663 8.663 7.680 0.983 RESID 9 (G): N 108.550 108.550 105.681 2.869 RESID 9 (G): CA 43.600 43.600 44.458 -0.858 RESID 9 (G): H 7.320 7.320 7.682 -0.362 RESID 10 (D): N 123.900 123.900 121.389 2.511 RESID 10 (D): HA 5.620 5.620 5.274 0.346 RESID 10 (D): CA 54.310 54.310 54.573 -0.263 RESID 10 (D): CB 41.500 41.500 41.896 -0.396 RESID 10 (D): H 8.857 8.857 8.488 0.369 RESID 11 (I): N 121.150 121.150 123.587 -2.437 RESID 11 (I): HA 4.336 4.336 4.582 -0.246 RESID 11 (I): CA 61.276 61.276 60.085 1.191 RESID 11 (I): CB 41.659 41.659 42.089 -0.430 RESID 11 (I): H 8.638 8.638 8.858 -0.220 RESID 12 (V): N 129.487 129.487 125.030 4.457 RESID 12 (V): HA 4.531 4.531 4.721 -0.190 RESID 12 (V): CA 62.310 62.310 60.548 1.762 RESID 12 (V): CB 32.242 32.242 34.387 -2.145 RESID 12 (V): H 8.771 8.771 8.893 -0.122 RESID 13 (I): N 127.702 127.702 126.338 1.364 RESID 13 (I): HA 4.670 4.670 4.729 -0.059 RESID 13 (I): CA 59.738 59.738 59.641 0.097 RESID 13 (I): CB 41.559 41.559 41.599 -0.040 RESID 13 (I): H 9.527 9.527 9.034 0.493 RESID 14 (K): N 126.574 126.574 126.334 0.240 RESID 14 (K): HA 4.777 4.777 4.602 0.175 RESID 14 (K): CA 53.843 53.843 54.460 -0.617 RESID 14 (K): CB 35.500 35.500 34.877 0.623 RESID 14 (K): H 8.684 8.684 8.714 -0.030 RESID 15 (T): N 113.811 113.811 117.178 -3.367 RESID 15 (T): HA 4.130 4.130 4.293 -0.163 RESID 15 (T): CA 59.806 59.806 60.524 -0.718 RESID 15 (T): CB 69.319 69.319 69.733 -0.414 RESID 15 (T): H 8.343 8.343 8.368 -0.025 RESID 16 (F): N 122.611 122.611 124.038 -1.427 RESID 16 (F): HA 5.275 5.275 4.794 0.481 RESID 16 (F): CA 53.290 53.290 54.760 -1.470 RESID 16 (F): CB 36.370 36.370 36.758 -0.389 RESID 16 (F): H 8.315 8.315 8.908 -0.593 RESID 17 (D): N 120.182 120.182 123.202 -3.020 RESID 17 (D): HA 3.762 3.762 4.564 -0.802 RESID 17 (D): CA 57.958 57.958 57.559 0.399 RESID 17 (D): CB 38.949 38.949 40.957 -2.008 RESID 17 (D): H 9.106 9.106 8.169 0.937 RESID 18 (D): N 111.686 111.686 118.598 -6.912 RESID 18 (D): HA 4.375 4.375 4.525 -0.150 RESID 18 (D): CA 55.023 55.023 56.278 -1.255 RESID 18 (D): CB 39.763 39.763 40.687 -0.924 RESID 18 (D): H 8.584 8.584 8.660 -0.076 RESID 19 (K): N 118.003 118.003 117.055 0.948 RESID 19 (K): HA 4.436 4.436 4.387 0.049 RESID 19 (K): CA 55.387 55.387 56.115 -0.728 RESID 19 (K): CB 33.867 33.867 33.927 -0.060 RESID 19 (K): H 7.333 7.333 7.460 -0.127 RESID 20 (A): N 123.657 123.657 121.738 1.919 RESID 20 (A): HA 4.618 4.618 5.164 -0.546 RESID 20 (A): CA 50.117 50.117 50.786 -0.669 RESID 20 (A): CB 18.235 18.235 18.914 -0.679 RESID 20 (A): H 7.560 7.560 8.262 -0.702 RESID 21 (P): HA 4.424 4.424 4.284 0.140 RESID 21 (P): CA 66.277 66.277 65.635 0.642 RESID 21 (P): CB 31.508 31.508 31.796 -0.288 RESID 22 (E): N 122.557 122.557 118.385 4.172 RESID 22 (E): HA 4.012 4.012 4.152 -0.140 RESID 22 (E): CA 59.624 59.624 59.197 0.428 RESID 22 (E): CB 28.480 28.480 28.929 -0.449 RESID 22 (E): H 9.855 9.855 8.165 1.690 RESID 23 (T): N 122.201 122.201 117.579 4.622 RESID 23 (T): HA 3.584 3.584 4.078 -0.494 RESID 23 (T): CA 66.554 66.554 67.054 -0.500 RESID 23 (T): CB 67.614 67.614 68.768 -1.154 RESID 23 (T): H 9.390 9.390 8.785 0.605 RESID 24 (V): N 125.111 125.111 121.819 3.292 RESID 24 (V): HA 3.485 3.485 3.820 -0.335 RESID 24 (V): CA 68.307 68.307 66.975 1.332 RESID 24 (V): CB 30.889 30.889 31.206 -0.317 RESID 24 (V): H 9.359 9.359 8.658 0.701 RESID 25 (K): N 121.050 121.050 120.408 0.642 RESID 25 (K): HA 3.868 3.868 3.995 -0.127 RESID 25 (K): CA 60.239 60.239 59.382 0.857 RESID 25 (K): CB 31.697 31.697 31.972 -0.275 RESID 25 (K): H 7.686 7.686 8.462 -0.776 RESID 26 (N): N 116.337 116.337 117.832 -1.495 RESID 26 (N): HA 4.056 4.056 4.421 -0.365 RESID 26 (N): CA 56.559 56.559 56.249 0.310 RESID 26 (N): CB 40.692 40.692 38.472 2.220 RESID 26 (N): H 7.535 7.535 7.889 -0.354 RESID 27 (F): N 119.858 119.858 121.372 -1.514 RESID 27 (F): HA 4.539 4.539 4.435 0.104 RESID 27 (F): CA 60.933 60.933 61.551 -0.618 RESID 27 (F): CB 39.831 39.831 39.107 0.724 RESID 27 (F): H 7.867 7.867 8.283 -0.416 RESID 28 (L): N 120.761 120.761 119.862 0.899 RESID 28 (L): HA 3.743 3.743 3.776 -0.033 RESID 28 (L): CA 57.868 57.868 58.145 -0.278 RESID 28 (L): CB 41.254 41.254 41.347 -0.093 RESID 28 (L): H 9.377 9.377 8.779 0.598 RESID 29 (D): N 121.607 121.607 119.203 2.404 RESID 29 (D): HA 4.295 4.295 4.289 0.006 RESID 29 (D): CA 57.829 57.829 57.608 0.220 RESID 29 (D): CB 39.026 39.026 40.335 -1.309 RESID 29 (D): H 8.374 8.374 8.438 -0.064 RESID 30 (Y): N 118.959 118.959 119.366 -0.407 RESID 30 (Y): HA 4.005 4.005 4.313 -0.308 RESID 30 (Y): CA 61.747 61.747 61.674 0.073 RESID 30 (Y): CB 37.739 37.739 38.316 -0.578 RESID 30 (Y): H 7.287 7.287 7.539 -0.252 RESID 31 (C): N 116.202 116.202 118.186 -1.984 RESID 31 (C): HA 4.034 4.034 4.211 -0.177 RESID 31 (C): CA 64.403 64.403 63.604 0.799 RESID 31 (C): CB 27.221 27.221 27.389 -0.168 RESID 31 (C): H 8.336 8.336 8.174 0.162 RESID 32 (R): N 121.949 121.949 120.310 1.639 RESID 32 (R): HA 3.862 3.862 4.119 -0.257 RESID 32 (R): CA 59.719 59.719 58.632 1.087 RESID 32 (R): CB 30.374 30.374 29.952 0.422 RESID 32 (R): H 9.077 9.077 8.240 0.837 RESID 33 (E): N 116.667 116.667 116.984 -0.317 RESID 33 (E): HA 4.187 4.187 4.331 -0.144 RESID 33 (E): CA 56.448 56.448 56.551 -0.103 RESID 33 (E): CB 29.258 29.258 29.531 -0.273 RESID 33 (E): H 7.920 7.920 7.870 0.050 RESID 34 (G): N 107.273 107.273 106.585 0.688 RESID 34 (G): CA 45.398 45.398 45.167 0.231 RESID 34 (G): H 7.533 7.533 7.544 -0.011 RESID 35 (F): N 122.134 122.134 121.423 0.711 RESID 35 (F): HA 3.665 3.665 4.263 -0.598 RESID 35 (F): CA 61.605 61.605 59.422 2.183 RESID 35 (F): CB 40.070 40.070 39.686 0.384 RESID 35 (F): H 8.129 8.129 8.598 -0.469 RESID 36 (Y): N 111.250 111.250 114.829 -3.579 RESID 36 (Y): HA 4.324 4.324 4.377 -0.053 RESID 36 (Y): CA 57.678 57.678 57.426 0.252 RESID 36 (Y): CB 37.460 37.460 38.558 -1.098 RESID 36 (Y): H 7.355 7.355 8.230 -0.875 RESID 37 (N): N 121.890 121.890 119.932 1.958 RESID 37 (N): HA 3.825 3.825 4.538 -0.713 RESID 37 (N): CA 54.179 54.179 54.233 -0.054 RESID 37 (N): CB 35.855 35.855 38.660 -2.805 RESID 37 (N): H 7.106 7.106 7.475 -0.369 RESID 38 (N): N 121.572 121.572 121.908 -0.336 RESID 38 (N): HA 4.048 4.048 4.408 -0.360 RESID 38 (N): CA 54.720 54.720 54.564 0.156 RESID 38 (N): CB 38.538 38.538 37.783 0.755 RESID 38 (N): H 9.235 9.235 8.664 0.571 RESID 39 (T): N 104.540 104.540 107.129 -2.589 RESID 39 (T): HA 5.006 5.006 5.229 -0.223 RESID 39 (T): CA 59.979 59.979 59.722 0.257 RESID 39 (T): CB 72.789 72.789 71.394 1.395 RESID 39 (T): H 7.328 7.328 7.400 -0.072 RESID 40 (I): N 108.904 108.904 115.922 -7.018 RESID 40 (I): HA 5.669 5.669 5.112 0.557 RESID 40 (I): CA 58.800 58.800 58.652 0.148 RESID 40 (I): CB 39.724 39.724 41.069 -1.345 RESID 40 (I): H 7.943 7.943 8.639 -0.696 RESID 41 (F): N 122.068 122.068 121.761 0.307 RESID 41 (F): HA 4.960 4.960 4.850 0.110 RESID 41 (F): CA 58.817 58.817 57.697 1.120 RESID 41 (F): CB 37.410 37.410 38.831 -1.421 RESID 41 (F): H 8.289 8.289 8.383 -0.094 RESID 42 (H): N 121.477 121.477 118.542 2.935 RESID 42 (H): HA 4.276 4.276 4.581 -0.305 RESID 42 (H): CA 56.598 56.598 55.892 0.706 RESID 42 (H): CB 31.663 31.663 30.238 1.425 RESID 42 (H): H 7.862 7.862 8.041 -0.179 RESID 43 (R): N 123.403 123.403 118.227 5.176 RESID 43 (R): HA 4.616 4.616 5.167 -0.551 RESID 43 (R): CA 55.318 55.318 54.350 0.968 RESID 43 (R): CB 32.275 32.275 33.816 -1.541 RESID 43 (R): H 6.933 6.933 7.311 -0.378 RESID 44 (V): N 129.359 129.359 123.443 5.916 RESID 44 (V): HA 4.140 4.140 4.436 -0.296 RESID 44 (V): CA 62.374 62.374 60.623 1.751 RESID 44 (V): CB 35.191 35.191 35.133 0.058 RESID 44 (V): H 9.023 9.023 8.734 0.289 RESID 45 (I): N 126.532 126.532 124.950 1.582 RESID 45 (I): HA 4.236 4.236 4.473 -0.237 RESID 45 (I): CA 60.464 60.464 59.736 0.728 RESID 45 (I): CB 39.950 39.950 42.010 -2.060 RESID 45 (I): H 8.243 8.243 8.024 0.219 RESID 46 (N): N 128.015 128.015 127.515 0.500 RESID 46 (N): HA 4.161 4.161 4.560 -0.399 RESID 46 (N): CA 54.341 54.341 54.160 0.181 RESID 46 (N): CB 36.674 36.674 38.594 -1.920 RESID 46 (N): H 9.127 9.127 8.752 0.376 RESID 47 (G): N 110.314 110.314 107.395 2.919 RESID 47 (G): CA 45.630 45.630 45.493 0.137 RESID 47 (G): H 7.542 7.542 8.857 -1.315 RESID 48 (F): N 116.701 116.701 118.875 -2.174 RESID 48 (F): HA 5.142 5.142 4.837 0.305 RESID 48 (F): CA 57.500 57.500 56.218 1.282 RESID 48 (F): CB 38.328 38.328 41.187 -2.859 RESID 48 (F): H 7.800 7.800 7.823 -0.023 RESID 49 (M): N 117.710 117.710 117.763 -0.053 RESID 49 (M): HA 5.027 5.027 4.550 0.477 RESID 49 (M): CA 55.009 55.009 53.059 1.950 RESID 49 (M): CB 35.120 35.120 33.459 1.661 RESID 49 (M): H 8.363 8.363 6.936 1.427 RESID 50 (I): N 110.774 110.774 113.246 -2.472 RESID 50 (I): HA 4.867 4.867 4.848 0.019 RESID 50 (I): CA 59.735 59.735 59.269 0.466 RESID 50 (I): CB 40.261 40.261 40.731 -0.470 RESID 50 (I): H 7.749 7.749 7.768 -0.019 RESID 51 (Q): N 127.997 127.997 125.288 2.709 RESID 51 (Q): HA 5.201 5.201 4.853 0.348 RESID 51 (Q): CA 54.052 54.052 54.081 -0.029 RESID 51 (Q): CB 31.684 31.684 32.396 -0.712 RESID 51 (Q): H 9.198 9.198 7.930 1.268 RESID 52 (G): N 111.413 111.413 107.765 3.648 RESID 52 (G): CA 45.293 45.293 44.232 1.061 RESID 52 (G): H 8.037 8.037 8.225 -0.188 RESID 53 (G): N 106.177 106.177 106.190 -0.013 RESID 53 (G): CA 46.077 46.077 46.319 -0.242 RESID 53 (G): H 8.334 8.334 8.255 0.079 RESID 54 (G): N 129.939 129.939 106.722 23.217 RESID 54 (G): CA 44.412 44.412 44.236 0.175 RESID 54 (G): H 9.068 9.068 8.540 0.528 RESID 55 (F): N 121.195 121.195 116.183 5.012 RESID 55 (F): HA 4.887 4.887 4.918 -0.031 RESID 55 (F): CA 56.698 56.698 56.279 0.419 RESID 55 (F): CB 41.846 41.846 42.416 -0.570 RESID 55 (F): H 9.329 9.329 7.208 2.121 RESID 56 (E): N 120.126 120.126 120.122 0.004 RESID 56 (E): HA 4.848 4.848 5.039 -0.191 RESID 56 (E): CA 54.199 54.199 53.657 0.542 RESID 56 (E): CB 29.452 29.452 29.950 -0.497 RESID 56 (E): H 8.531 8.531 8.170 0.361 RESID 57 (P): HA 3.990 3.990 4.309 -0.319 RESID 57 (P): CA 64.863 64.863 64.638 0.225 RESID 57 (P): CB 30.868 30.868 31.589 -0.721 RESID 58 (G): N 113.477 113.477 104.515 8.962 RESID 58 (G): CA 44.366 44.366 44.187 0.179 RESID 58 (G): H 9.454 9.454 7.918 1.536 RESID 59 (M): N 114.007 114.007 116.605 -2.598 RESID 59 (M): HA 3.946 3.946 3.706 0.240 RESID 59 (M): CA 54.650 54.650 56.149 -1.499 RESID 59 (M): CB 25.875 25.875 29.213 -3.338 RESID 59 (M): H 8.027 8.027 7.821 0.206 RESID 60 (K): N 120.420 120.420 120.598 -0.178 RESID 60 (K): HA 4.466 4.466 4.441 0.025 RESID 60 (K): CA 54.958 54.958 55.723 -0.765 RESID 60 (K): CB 32.310 32.310 32.940 -0.630 RESID 60 (K): H 6.996 6.996 7.635 -0.639 RESID 61 (Q): N 130.250 130.250 126.198 4.052 RESID 61 (Q): HA 3.386 3.386 4.306 -0.920 RESID 61 (Q): CA 56.779 56.779 56.150 0.629 RESID 61 (Q): CB 28.441 28.441 29.471 -1.030 RESID 61 (Q): H 8.965 8.965 8.780 0.185 RESID 62 (K): N 126.196 126.196 126.748 -0.552 RESID 62 (K): HA 4.130 4.130 4.274 -0.144 RESID 62 (K): CA 56.690 56.690 55.803 0.886 RESID 62 (K): CB 32.772 32.772 32.523 0.249 RESID 62 (K): H 7.323 7.323 8.295 -0.972 RESID 63 (A): N 127.588 127.588 124.153 3.435 RESID 63 (A): HA 4.284 4.284 4.550 -0.266 RESID 63 (A): CA 52.645 52.645 51.332 1.313 RESID 63 (A): CB 18.373 18.373 17.687 0.686 RESID 63 (A): H 8.458 8.458 8.528 -0.070 RESID 64 (T): N 111.370 111.370 113.851 -2.481 RESID 64 (T): HA 4.550 4.550 4.206 0.344 RESID 64 (T): CA 60.554 60.554 62.311 -1.757 RESID 64 (T): CB 71.700 71.700 69.716 1.984 RESID 64 (T): H 8.122 8.122 7.776 0.346 RESID 65 (K): N 118.451 118.451 124.125 -5.674 RESID 65 (K): HA 4.419 4.419 4.513 -0.094 RESID 65 (K): CA 55.346 55.346 55.247 0.099 RESID 65 (K): CB 32.482 32.482 35.403 -2.921 RESID 65 (K): H 7.879 7.879 8.148 -0.269 RESID 66 (E): N 118.805 118.805 119.491 -0.686 RESID 66 (E): HA 4.157 4.157 4.156 0.001 RESID 66 (E): CA 55.882 55.882 56.588 -0.706 RESID 66 (E): CB 28.350 28.350 27.893 0.457 RESID 66 (E): H 7.872 7.872 8.710 -0.838 RESID 67 (P): HA 4.854 4.854 4.566 0.288 RESID 67 (P): CA 62.155 62.155 63.294 -1.139 RESID 67 (P): CB 32.690 32.690 31.978 0.712 RESID 68 (I): N 112.686 112.686 124.201 -11.515 RESID 68 (I): HA 4.437 4.437 4.413 0.024 RESID 68 (I): CA 58.971 58.971 60.091 -1.120 RESID 68 (I): CB 41.525 41.525 39.877 1.649 RESID 68 (I): H 8.235 8.235 8.841 -0.606 RESID 69 (K): N 121.199 121.199 123.213 -2.014 RESID 69 (K): HA 3.941 3.941 4.559 -0.618 RESID 69 (K): CA 55.060 55.060 55.224 -0.164 RESID 69 (K): CB 32.140 32.140 33.114 -0.974 RESID 69 (K): H 7.849 7.849 8.331 -0.481 RESID 70 (N): N 126.585 126.585 119.951 6.634 RESID 70 (N): HA 4.222 4.222 4.764 -0.542 RESID 70 (N): CA 53.328 53.328 53.720 -0.392 RESID 70 (N): CB 37.137 37.137 38.699 -1.562 RESID 70 (N): H 10.816 10.816 9.077 1.739 RESID 71 (E): N 126.223 126.223 125.094 1.129 RESID 71 (E): HA 4.653 4.653 4.624 0.029 RESID 71 (E): CA 55.597 55.597 56.679 -1.082 RESID 71 (E): CB 29.780 29.780 29.496 0.284 RESID 71 (E): H 8.202 8.202 8.924 -0.722 RESID 72 (A): N 120.736 120.736 122.748 -2.012 RESID 72 (A): HA 4.232 4.232 4.159 0.073 RESID 72 (A): CA 55.120 55.120 54.820 0.300 RESID 72 (A): CB 18.506 18.506 19.171 -0.665 RESID 72 (A): H 9.149 9.149 8.577 0.572 RESID 73 (N): N 114.744 114.744 115.806 -1.062 RESID 73 (N): HA 3.181 3.181 2.122 1.059 RESID 73 (N): CA 52.331 52.331 53.691 -1.361 RESID 73 (N): CB 34.676 34.676 36.523 -1.847 RESID 73 (N): H 7.892 7.892 8.316 -0.424 RESID 74 (N): N 119.796 119.796 117.399 2.397 RESID 74 (N): HA 4.379 4.379 4.521 -0.142 RESID 74 (N): CA 52.767 52.767 53.857 -1.090 RESID 74 (N): CB 38.415 38.415 38.711 -0.296 RESID 74 (N): H 8.408 8.408 7.259 1.149 RESID 75 (G): N 108.891 108.891 107.578 1.313 RESID 75 (G): CA 45.627 45.627 45.252 0.374 RESID 75 (G): H 7.971 7.971 7.648 0.323 RESID 76 (L): N 120.602 120.602 118.845 1.757 RESID 76 (L): HA 4.311 4.311 4.377 -0.066 RESID 76 (L): CA 54.599 54.599 54.739 -0.140 RESID 76 (L): CB 41.088 41.088 42.904 -1.816 RESID 76 (L): H 7.734 7.734 7.202 0.532 RESID 77 (K): N 121.982 121.982 119.216 2.766 RESID 77 (K): HA 4.450 4.450 4.774 -0.324 RESID 77 (K): CA 55.001 55.001 54.857 0.144 RESID 77 (K): CB 34.700 34.700 35.812 -1.112 RESID 77 (K): H 8.161 8.161 8.237 -0.076 RESID 78 (N): N 124.764 124.764 121.701 3.063 RESID 78 (N): HA 4.667 4.667 5.139 -0.472 RESID 78 (N): CA 54.314 54.314 52.832 1.482 RESID 78 (N): CB 37.130 37.130 40.439 -3.309 RESID 78 (N): H 9.564 9.564 9.295 0.269 RESID 79 (T): N 114.955 114.955 114.018 0.937 RESID 79 (T): HA 4.263 4.263 4.760 -0.497 RESID 79 (T): CA 60.774 60.774 60.415 0.359 RESID 79 (T): CB 70.347 70.347 72.108 -1.761 RESID 79 (T): H 8.190 8.190 8.658 -0.468 RESID 80 (R): N 124.080 124.080 124.912 -0.832 RESID 80 (R): HA 3.203 3.203 3.921 -0.718 RESID 80 (R): CA 58.487 58.487 57.711 0.776 RESID 80 (R): CB 28.909 28.909 29.994 -1.085 RESID 80 (R): H 9.203 9.203 9.134 0.069 RESID 81 (G): N 115.741 115.741 115.147 0.594 RESID 81 (G): CA 45.071 45.071 45.169 -0.098 RESID 81 (G): H 8.976 8.976 9.226 -0.250 RESID 82 (T): N 110.362 110.362 111.531 -1.169 RESID 82 (T): HA 4.623 4.623 4.623 -0.000 RESID 82 (T): CA 61.694 61.694 59.832 1.862 RESID 82 (T): CB 72.230 72.230 71.489 0.741 RESID 82 (T): H 8.070 8.070 7.647 0.423 RESID 83 (L): N 121.341 121.341 122.980 -1.639 RESID 83 (L): HA 5.219 5.219 5.376 -0.157 RESID 83 (L): CA 54.350 54.350 53.869 0.481 RESID 83 (L): CB 43.519 43.519 45.963 -2.444 RESID 83 (L): H 7.918 7.918 8.189 -0.271 RESID 84 (A): N 121.663 121.663 123.399 -1.736 RESID 84 (A): HA 5.517 5.517 5.338 0.179 RESID 84 (A): CA 49.069 49.069 49.639 -0.570 RESID 84 (A): CB 23.985 23.985 22.785 1.200 RESID 84 (A): H 8.053 8.053 7.974 0.079 RESID 85 (M): N 115.338 115.338 117.311 -1.973 RESID 85 (M): HA 5.241 5.241 4.928 0.313 RESID 85 (M): CA 52.707 52.707 55.265 -2.558 RESID 85 (M): CB 29.801 29.801 33.597 -3.796 RESID 85 (M): H 7.539 7.539 8.202 -0.663 RESID 86 (A): N 126.558 126.558 125.666 0.892 RESID 86 (A): HA 4.683 4.683 4.953 -0.270 RESID 86 (A): CA 51.207 51.207 51.204 0.003 RESID 86 (A): CB 19.416 19.416 20.821 -1.405 RESID 86 (A): H 8.287 8.287 8.628 -0.341 RESID 87 (R): N 113.623 113.623 119.384 -5.761 RESID 87 (R): HA 4.634 4.634 4.966 -0.332 RESID 87 (R): CA 55.768 55.768 54.876 0.892 RESID 87 (R): CB 29.722 29.722 32.925 -3.203 RESID 87 (R): H 8.031 8.031 8.343 -0.312 RESID 88 (T): N 111.627 111.627 114.738 -3.111 RESID 88 (T): HA 4.624 4.624 4.245 0.379 RESID 88 (T): CA 60.554 60.554 64.799 -4.245 RESID 88 (T): CB 68.430 68.430 69.604 -1.174 RESID 88 (T): H 7.892 7.892 8.445 -0.553 RESID 89 (Q): N 117.361 117.361 118.001 -0.640 RESID 89 (Q): HA 3.851 3.851 4.396 -0.545 RESID 89 (Q): CA 58.911 58.911 56.622 2.289 RESID 89 (Q): CB 28.370 28.370 30.289 -1.919 RESID 89 (Q): H 8.188 8.188 8.251 -0.063 RESID 90 (A): N 122.998 122.998 124.312 -1.314 RESID 90 (A): HA 4.345 4.345 4.546 -0.201 RESID 90 (A): CA 49.726 49.726 50.931 -1.205 RESID 90 (A): CB 17.174 17.174 17.904 -0.730 RESID 90 (A): H 7.962 7.962 8.078 -0.116 RESID 91 (P): HA 3.468 3.468 3.907 -0.439 RESID 91 (P): CA 65.437 65.437 64.235 1.202 RESID 91 (P): CB 29.969 29.969 31.310 -1.341 RESID 92 (H): N 118.470 118.470 114.091 4.379 RESID 92 (H): HA 4.824 4.824 4.979 -0.155 RESID 92 (H): CA 54.201 54.201 54.718 -0.517 RESID 92 (H): CB 28.309 28.309 28.955 -0.646 RESID 92 (H): H 7.977 7.977 7.978 -0.001 RESID 93 (S): N 108.425 108.425 115.110 -6.685 RESID 93 (S): HA 4.380 4.380 4.610 -0.230 RESID 93 (S): CA 57.696 57.696 57.928 -0.232 RESID 93 (S): CB 65.924 65.924 63.579 2.345 RESID 93 (S): H 6.374 6.374 7.645 -1.271 RESID 94 (A): N 130.109 130.109 125.853 4.256 RESID 94 (A): HA 4.276 4.276 5.098 -0.822 RESID 94 (A): CA 54.173 54.173 51.092 3.081 RESID 94 (A): CB 20.366 20.366 19.646 0.720 RESID 94 (A): H 8.543 8.543 7.318 1.225 RESID 95 (T): N 110.794 110.794 116.557 -5.763 RESID 95 (T): HA 4.722 4.722 4.445 0.277 RESID 95 (T): CA 59.725 59.725 63.311 -3.586 RESID 95 (T): CB 70.157 70.157 69.790 0.367 RESID 95 (T): H 8.925 8.925 8.157 0.768 RESID 96 (A): N 121.615 121.615 123.795 -2.180 RESID 96 (A): HA 4.427 4.427 4.812 -0.385 RESID 96 (A): CA 51.536 51.536 51.630 -0.095 RESID 96 (A): CB 23.216 23.216 18.760 4.456 RESID 96 (A): H 7.954 7.954 8.184 -0.230 RESID 97 (Q): N 115.548 115.548 117.171 -1.623 RESID 97 (Q): HA 4.629 4.629 5.096 -0.467 RESID 97 (Q): CA 57.388 57.388 54.395 2.993 RESID 97 (Q): CB 30.757 30.757 33.044 -2.287 RESID 97 (Q): H 7.866 7.866 8.033 -0.167 RESID 98 (F): N 117.593 117.593 118.131 -0.538 RESID 98 (F): HA 5.788 5.788 5.505 0.283 RESID 98 (F): CA 54.655 54.655 56.134 -1.479 RESID 98 (F): CB 43.225 43.225 42.863 0.362 RESID 98 (F): H 7.623 7.623 8.144 -0.521 RESID 99 (F): N 116.226 116.226 114.699 1.527 RESID 99 (F): HA 5.732 5.732 5.211 0.521 RESID 99 (F): CA 55.049 55.049 55.613 -0.564 RESID 99 (F): CB 44.020 44.020 42.106 1.914 RESID 99 (F): H 9.518 9.518 8.679 0.839 RESID 100 (I): N 117.687 117.687 120.689 -3.002 RESID 100 (I): HA 4.827 4.827 4.798 0.029 RESID 100 (I): CA 59.349 59.349 60.136 -0.787 RESID 100 (I): CB 39.669 39.669 39.753 -0.084 RESID 100 (I): H 9.136 9.136 9.093 0.043 RESID 101 (N): N 126.524 126.524 128.182 -1.658 RESID 101 (N): HA 4.459 4.459 4.796 -0.337 RESID 101 (N): CA 55.733 55.733 53.568 2.165 RESID 101 (N): CB 39.926 39.926 38.352 1.574 RESID 101 (N): H 8.877 8.877 9.198 -0.321 RESID 102 (V): N 117.660 117.660 119.439 -1.779 RESID 102 (V): HA 4.411 4.411 4.115 0.296 RESID 102 (V): CA 61.907 61.907 63.160 -1.253 RESID 102 (V): CB 30.370 30.370 32.704 -2.334 RESID 102 (V): H 7.700 7.700 7.864 -0.164 RESID 103 (V): N 116.637 116.637 113.447 3.190 RESID 103 (V): HA 4.353 4.353 4.399 -0.046 RESID 103 (V): CA 59.659 59.659 58.637 1.022 RESID 103 (V): CB 35.510 35.510 34.911 0.599 RESID 103 (V): H 7.753 7.753 7.055 0.698 RESID 104 (D): N 118.510 118.510 121.543 -3.033 RESID 104 (D): HA 4.255 4.255 4.649 -0.394 RESID 104 (D): CA 55.500 55.500 54.668 0.832 RESID 104 (D): CB 39.088 39.088 40.877 -1.789 RESID 104 (D): H 8.171 8.171 8.427 -0.256 RESID 105 (N): N 128.132 128.132 123.560 4.572 RESID 105 (N): HA 5.079 5.079 4.842 0.237 RESID 105 (N): CA 51.529 51.529 51.929 -0.400 RESID 105 (N): CB 39.135 39.135 38.919 0.216 RESID 105 (N): H 8.352 8.352 8.076 0.276 RESID 106 (D): N 121.636 121.636 122.564 -0.928 RESID 106 (D): HA 4.271 4.271 4.278 -0.007 RESID 106 (D): CA 56.787 56.787 57.462 -0.675 RESID 106 (D): CB 39.805 39.805 40.991 -1.186 RESID 106 (D): H 8.203 8.203 8.792 -0.589 RESID 107 (F): N 114.525 114.525 115.015 -0.490 RESID 107 (F): HA 4.498 4.498 4.452 0.046 RESID 107 (F): CA 57.395 57.395 59.135 -1.740 RESID 107 (F): CB 36.780 36.780 38.072 -1.292 RESID 107 (F): H 7.388 7.388 7.785 -0.397 RESID 108 (L): N 121.576 121.576 118.374 3.202 RESID 108 (L): HA 4.466 4.466 4.527 -0.061 RESID 108 (L): CA 54.478 54.478 55.298 -0.820 RESID 108 (L): CB 42.099 42.099 41.318 0.781 RESID 108 (L): H 7.163 7.163 7.360 -0.197 RESID 109 (N): N 116.121 116.121 118.031 -1.910 RESID 109 (N): HA 5.149 5.149 4.909 0.240 RESID 109 (N): CA 52.970 52.970 53.230 -0.260 RESID 109 (N): CB 38.119 38.119 39.221 -1.102 RESID 109 (N): H 7.312 7.312 7.797 -0.485 RESID 110 (F): N 124.182 124.182 119.995 4.187 RESID 110 (F): HA 4.252 4.252 4.834 -0.582 RESID 110 (F): CA 59.055 59.055 58.823 0.232 RESID 110 (F): CB 39.793 39.793 40.382 -0.589 RESID 110 (F): H 8.825 8.825 7.991 0.834 RESID 111 (S): N 122.136 122.136 121.136 1.000 RESID 111 (S): HA 4.179 4.179 4.366 -0.187 RESID 111 (S): CA 57.521 57.521 57.763 -0.242 RESID 111 (S): CB 64.617 64.617 64.181 0.436 RESID 111 (S): H 9.456 9.456 8.229 1.227 RESID 112 (G): N 110.435 110.435 108.002 2.433 RESID 112 (G): CA 45.378 45.378 45.000 0.378 RESID 112 (G): H 5.514 5.514 7.004 -1.490 RESID 113 (E): N 118.926 118.926 118.344 0.582 RESID 113 (E): HA 2.647 2.647 3.613 -0.966 RESID 113 (E): CA 54.970 54.970 57.432 -2.462 RESID 113 (E): CB 26.663 26.663 29.015 -2.352 RESID 113 (E): H 7.862 7.862 8.143 -0.281 RESID 114 (S): N 119.323 119.323 114.563 4.760 RESID 114 (S): HA 4.625 4.625 4.800 -0.175 RESID 114 (S): CA 56.279 56.279 57.391 -1.112 RESID 114 (S): H 7.621 7.621 7.954 -0.333 RESID 115 (L): N 122.373 122.373 129.064 -6.691 RESID 115 (L): HA 4.117 4.117 3.923 0.194 RESID 115 (L): CA 58.960 58.960 57.378 1.582 RESID 115 (L): CB 41.125 41.125 42.250 -1.125 RESID 115 (L): H 8.745 8.745 8.995 -0.250 RESID 116 (Q): N 114.490 114.490 116.002 -1.512 RESID 116 (Q): HA 4.262 4.262 4.218 0.044 RESID 116 (Q): CA 57.127 57.127 56.902 0.225 RESID 116 (Q): CB 28.197 28.197 28.663 -0.466 RESID 116 (Q): H 8.292 8.292 8.417 -0.125 RESID 117 (G): N 109.729 109.729 108.672 1.057 RESID 117 (G): CA 45.541 45.541 45.004 0.537 RESID 117 (G): H 7.832 7.832 8.171 -0.339 RESID 118 (W): N 123.807 123.807 123.625 0.182 RESID 118 (W): HA 4.314 4.314 4.939 -0.625 RESID 118 (W): CA 62.294 62.294 54.835 7.459 RESID 118 (W): CB 30.167 30.167 28.063 2.104 RESID 118 (W): H 7.801 7.801 7.818 -0.017 RESID 119 (G): N 124.815 124.815 111.001 13.814 RESID 119 (G): CA 45.319 45.319 45.416 -0.097 RESID 119 (G): H 7.438 7.438 8.686 -1.248 RESID 120 (Y): N 119.720 119.720 117.436 2.284 RESID 120 (Y): HA 5.202 5.202 5.047 0.155 RESID 120 (Y): CA 57.319 57.319 57.131 0.188 RESID 120 (Y): CB 39.739 39.739 42.574 -2.835 RESID 120 (Y): H 8.281 8.281 8.308 -0.027 RESID 121 (C): N 126.117 126.117 122.596 3.521 RESID 121 (C): HA 4.239 4.239 4.708 -0.469 RESID 121 (C): CA 59.697 59.697 58.651 1.046 RESID 121 (C): CB 28.010 28.010 28.273 -0.263 RESID 121 (C): H 9.818 9.818 9.220 0.598 RESID 122 (V): N 106.168 106.168 130.573 -24.405 RESID 122 (V): HA 4.563 4.563 4.259 0.304 RESID 122 (V): CA 62.650 62.650 62.664 -0.014 RESID 122 (V): CB 31.479 31.479 29.936 1.543 RESID 122 (V): H 9.382 9.382 8.892 0.490 RESID 123 (F): N 118.398 118.398 122.832 -4.434 RESID 123 (F): HA 4.861 4.861 4.589 0.272 RESID 123 (F): CA 54.939 54.939 58.107 -3.168 RESID 123 (F): CB 41.640 41.640 39.609 2.031 RESID 123 (F): H 7.842 7.842 7.952 -0.110 RESID 124 (A): N 124.412 124.412 118.304 6.108 RESID 124 (A): HA 3.650 3.650 3.682 -0.032 RESID 124 (A): CA 50.759 50.759 50.546 0.213 RESID 124 (A): CB 22.635 22.635 20.707 1.928 RESID 124 (A): H 7.327 7.327 6.882 0.445 RESID 125 (E): N 115.272 115.272 117.205 -1.933 RESID 125 (E): HA 4.771 4.771 4.624 0.147 RESID 125 (E): CA 54.651 54.651 54.283 0.368 RESID 125 (E): CB 32.770 32.770 33.499 -0.729 RESID 125 (E): H 8.223 8.223 8.223 -0.000 RESID 126 (V): N 123.948 123.948 121.441 2.507 RESID 126 (V): HA 3.909 3.909 3.976 -0.067 RESID 126 (V): CA 63.265 63.265 63.554 -0.289 RESID 126 (V): CB 31.810 31.810 32.604 -0.794 RESID 126 (V): H 8.786 8.786 8.260 0.526 RESID 127 (V): N 123.644 123.644 127.687 -4.043 RESID 127 (V): HA 4.350 4.350 4.227 0.123 RESID 127 (V): CA 61.494 61.494 63.644 -2.150 RESID 127 (V): CB 32.482 32.482 32.773 -0.291 RESID 127 (V): H 9.096 9.096 8.995 0.101 RESID 128 (D): N 121.165 121.165 119.014 2.151 RESID 128 (D): HA 4.922 4.922 4.805 0.117 RESID 128 (D): CA 54.401 54.401 53.772 0.629 RESID 128 (D): CB 43.049 43.049 44.402 -1.353 RESID 128 (D): H 7.719 7.719 7.736 -0.017 RESID 129 (G): N 110.821 110.821 108.193 2.628 RESID 129 (G): CA 45.761 45.761 45.564 0.197 RESID 129 (G): H 8.276 8.276 8.932 -0.656 RESID 130 (M): N 122.991 122.991 120.161 2.830 RESID 130 (M): HA 4.468 4.468 4.161 0.307 RESID 130 (M): CA 55.953 55.953 57.965 -2.012 RESID 130 (M): CB 28.771 28.771 31.465 -2.694 RESID 130 (M): H 8.945 8.945 8.451 0.494 RESID 131 (D): N 117.183 117.183 118.431 -1.248 RESID 131 (D): HA 4.245 4.245 4.449 -0.204 RESID 131 (D): CA 56.639 56.639 57.507 -0.868 RESID 131 (D): CB 38.678 38.678 40.298 -1.620 RESID 131 (D): H 8.924 8.924 8.725 0.199 RESID 132 (V): N 124.340 124.340 120.432 3.908 RESID 132 (V): HA 3.439 3.439 3.779 -0.340 RESID 132 (V): CA 66.015 66.015 65.640 0.375 RESID 132 (V): CB 30.781 30.781 31.819 -1.038 RESID 132 (V): H 7.222 7.222 7.613 -0.391 RESID 133 (V): N 121.730 121.730 120.786 0.944 RESID 133 (V): HA 3.018 3.018 3.469 -0.451 RESID 133 (V): CA 67.076 67.076 66.676 0.400 RESID 133 (V): CB 30.820 30.820 30.836 -0.016 RESID 133 (V): H 7.367 7.367 8.182 -0.815 RESID 134 (D): N 117.555 117.555 118.528 -0.973 RESID 134 (D): HA 4.250 4.250 4.382 -0.132 RESID 134 (D): CA 56.263 56.263 57.194 -0.931 RESID 134 (D): CB 39.812 39.812 41.181 -1.369 RESID 134 (D): H 8.411 8.411 8.202 0.209 RESID 135 (K): N 122.646 122.646 118.848 3.798 RESID 135 (K): HA 4.001 4.001 4.104 -0.103 RESID 135 (K): CA 58.908 58.908 58.717 0.191 RESID 135 (K): CB 32.010 32.010 32.471 -0.461 RESID 135 (K): H 7.418 7.418 7.081 0.337 RESID 136 (I): N 121.613 121.613 118.300 3.313 RESID 136 (I): HA 3.062 3.062 3.384 -0.322 RESID 136 (I): CA 65.307 65.307 64.581 0.726 RESID 136 (I): CB 37.299 37.299 37.827 -0.528 RESID 136 (I): H 8.075 8.075 8.417 -0.342 RESID 137 (K): N 113.499 113.499 115.635 -2.136 RESID 137 (K): HA 3.744 3.744 4.218 -0.474 RESID 137 (K): CA 57.888 57.888 57.333 0.555 RESID 137 (K): CB 31.355 31.355 32.592 -1.237 RESID 137 (K): H 7.976 7.976 7.404 0.572 RESID 138 (G): N 104.829 104.829 106.485 -1.656 RESID 138 (G): CA 44.181 44.181 45.302 -1.121 RESID 138 (G): H 6.858 6.858 7.558 -0.700 RESID 139 (V): N 116.189 116.189 117.723 -1.534 RESID 139 (V): HA 4.083 4.083 3.875 0.208 RESID 139 (V): CA 61.744 61.744 64.335 -2.591 RESID 139 (V): CB 32.850 32.850 31.883 0.967 RESID 139 (V): H 7.220 7.220 7.769 -0.549 RESID 140 (A): N 123.097 123.097 120.650 2.447 RESID 140 (A): HA 4.282 4.282 4.590 -0.308 RESID 140 (A): CA 52.850 52.850 52.254 0.596 RESID 140 (A): CB 18.372 18.372 20.413 -2.041 RESID 140 (A): H 8.262 8.262 7.832 0.430 RESID 141 (T): N 113.326 113.326 112.668 0.658 RESID 141 (T): HA 4.925 4.925 4.534 0.391 RESID 141 (T): CA 59.382 59.382 60.811 -1.429 RESID 141 (T): CB 73.286 73.286 71.518 1.768 RESID 141 (T): H 8.278 8.278 7.997 0.281 RESID 142 (G): N 107.299 107.299 109.560 -2.261 RESID 142 (G): CA 45.172 45.172 45.623 -0.451 RESID 142 (G): H 8.484 8.484 8.097 0.387 RESID 143 (R): N 120.230 120.230 121.153 -0.923 RESID 143 (R): HA 4.797 4.797 4.238 0.559 RESID 143 (R): CA 55.200 55.200 56.048 -0.848 RESID 143 (R): CB 31.351 31.351 31.160 0.191 RESID 143 (R): H 8.185 8.185 8.316 -0.131 RESID 144 (S): N 119.429 119.429 117.662 1.767 RESID 144 (S): HA 4.466 4.466 4.659 -0.193 RESID 144 (S): CA 56.856 56.856 56.897 -0.041 RESID 144 (S): CB 63.174 63.174 64.521 -1.347 RESID 144 (S): H 8.427 8.427 8.548 -0.121 RESID 145 (G): N 117.736 117.736 112.205 5.531 RESID 145 (G): CA 46.686 46.686 46.776 -0.090 RESID 145 (G): H 8.902 8.902 8.916 -0.014 RESID 146 (M): N 125.723 125.723 116.926 8.797 RESID 146 (M): HA 4.315 4.315 4.478 -0.163 RESID 146 (M): CA 55.431 55.431 55.462 -0.032 RESID 146 (M): H 8.827 8.827 7.615 1.212 RESID 147 (H): N 121.581 121.581 117.219 4.362 RESID 147 (H): HA 4.424 4.424 4.830 -0.406 RESID 147 (H): CA 56.075 56.075 55.460 0.615 RESID 147 (H): CB 31.593 31.593 32.423 -0.830 RESID 147 (H): H 8.010 8.010 7.651 0.359 RESID 148 (Q): N 121.305 121.305 123.630 -2.325 RESID 148 (Q): HA 4.470 4.470 4.503 -0.033 RESID 148 (Q): CA 54.464 54.464 55.390 -0.926 RESID 148 (Q): CB 31.691 31.691 30.653 1.038 RESID 148 (Q): H 8.681 8.681 8.772 -0.091 RESID 149 (D): N 117.085 117.085 117.626 -0.541 RESID 149 (D): CB 39.479 39.479 38.894 0.585 RESID 149 (D): H 8.635 8.635 8.917 -0.282 RESID 150 (V): N 120.313 120.313 111.507 8.806 RESID 150 (V): HA 4.379 4.379 4.769 -0.390 RESID 150 (V): CA 59.168 59.168 58.127 1.042 RESID 150 (V): CB 33.080 33.080 34.789 -1.709 RESID 150 (V): H 8.470 8.470 7.643 0.827 RESID 151 (P): HA 4.414 4.414 4.622 -0.208 RESID 151 (P): CA 63.936 63.936 62.751 1.185 RESID 151 (P): CB 32.176 32.176 32.489 -0.313 RESID 152 (K): N 125.675 125.675 120.922 4.753 RESID 152 (K): HA 3.871 3.871 4.266 -0.395 RESID 152 (K): CA 58.601 58.601 56.839 1.762 RESID 152 (K): CB 31.785 31.785 32.491 -0.706 RESID 152 (K): H 8.169 8.169 8.480 -0.311 RESID 153 (E): N 119.081 119.081 121.365 -2.284 RESID 153 (E): HA 4.395 4.395 4.325 0.070 RESID 153 (E): CA 54.216 54.216 56.098 -1.882 RESID 153 (E): CB 30.738 30.738 30.707 0.031 RESID 153 (E): H 7.960 7.960 8.184 -0.224 RESID 154 (D): N 121.884 121.884 122.059 -0.175 RESID 154 (D): HA 4.232 4.232 4.611 -0.379 RESID 154 (D): CA 56.100 56.100 53.835 2.265 RESID 154 (D): CB 40.540 40.540 41.103 -0.563 RESID 154 (D): H 8.149 8.149 8.674 -0.525 RESID 155 (V): N 129.777 129.777 125.282 4.495 RESID 155 (V): HA 4.439 4.439 4.854 -0.415 RESID 155 (V): CA 62.311 62.311 61.945 0.366 RESID 155 (V): CB 31.469 31.469 33.112 -1.643 RESID 155 (V): H 10.043 10.043 8.675 1.368 RESID 156 (I): N 125.807 125.807 125.487 0.320 RESID 156 (I): HA 4.412 4.412 5.009 -0.597 RESID 156 (I): CA 60.685 60.685 59.221 1.464 RESID 156 (I): CB 42.914 42.914 42.638 0.276 RESID 156 (I): H 8.252 8.252 9.533 -1.281 RESID 157 (I): N 126.581 126.581 124.071 2.510 RESID 157 (I): HA 3.679 3.679 4.252 -0.573 RESID 157 (I): CA 62.505 62.505 61.833 0.672 RESID 157 (I): CB 36.372 36.372 36.924 -0.552 RESID 157 (I): H 9.168 9.168 8.976 0.192 RESID 158 (E): N 130.185 130.185 128.553 1.632 RESID 158 (E): HA 4.040 4.040 4.324 -0.284 RESID 158 (E): CA 58.906 58.906 58.252 0.653 RESID 158 (E): CB 29.998 29.998 30.865 -0.867 RESID 158 (E): H 8.910 8.910 8.888 0.022 RESID 159 (S): N 108.037 108.037 112.512 -4.475 RESID 159 (S): HA 4.399 4.399 4.872 -0.473 RESID 159 (S): CA 57.505 57.505 57.417 0.088 RESID 159 (S): CB 64.403 64.403 65.031 -0.629 RESID 159 (S): H 7.772 7.772 7.948 -0.176 RESID 160 (V): N 119.790 119.790 122.185 -2.395 RESID 160 (V): HA 5.175 5.175 5.413 -0.238 RESID 160 (V): CA 60.565 60.565 61.096 -0.531 RESID 160 (V): CB 35.015 35.015 35.796 -0.781 RESID 160 (V): H 7.681 7.681 8.545 -0.864 RESID 161 (T): N 122.628 122.628 122.311 0.317 RESID 161 (T): HA 4.662 4.662 4.740 -0.078 RESID 161 (T): CA 61.452 61.452 60.971 0.481 RESID 161 (T): CB 70.781 70.781 71.911 -1.130 RESID 161 (T): H 8.817 8.817 9.291 -0.474 RESID 162 (V): N 129.304 129.304 126.805 2.499 RESID 162 (V): HA 4.487 4.487 4.461 0.026 RESID 162 (V): CA 61.757 61.757 61.781 -0.024 RESID 162 (V): CB 32.482 32.482 31.634 0.848 RESID 162 (V): H 9.075 9.075 8.576 0.499 RESID 163 (S): N 123.979 123.979 124.003 -0.024 RESID 163 (S): HA 4.601 4.601 4.746 -0.145 RESID 163 (S): CA 57.521 57.521 56.532 0.989 RESID 163 (S): CB 64.409 64.409 64.862 -0.453 RESID 163 (S): H 8.727 8.727 8.822 -0.095 N HA C CA CB H RESID 3 (T): -2.741 0.216 ----- -0.641 0.552 -0.230 RESID 4 (F): -0.926 -0.272 ----- -0.659 -1.251 0.283 RESID 5 (H): 0.395 0.353 ----- -0.867 -2.877 -0.597 RESID 6 (T): -0.885 1.132 ----- 0.690 1.341 -0.380 RESID 7 (N): -3.881 0.009 ----- -0.694 -2.531 0.479 RESID 8 (H): 0.689 -0.214 ----- -0.625 1.040 0.983 RESID 9 (G): 2.869 ----- ----- -0.858 ----- -0.362 RESID 10 (D): 2.511 0.346 ----- -0.263 -0.396 0.369 RESID 11 (I): -2.437 -0.246 ----- 1.191 -0.430 -0.220 RESID 12 (V): 4.457 -0.190 ----- 1.762 -2.145 -0.122 RESID 13 (I): 1.364 -0.059 ----- 0.097 -0.040 0.493 RESID 14 (K): 0.240 0.175 ----- -0.617 0.623 -0.030 RESID 15 (T): -3.367 -0.163 ----- -0.718 -0.414 -0.025 RESID 16 (F): -1.427 0.481 ----- -1.470 -0.389 -0.593 RESID 17 (D): -3.020 -0.802 ----- 0.399 -2.008 0.937 RESID 18 (D): -6.912 -0.150 ----- -1.255 -0.924 -0.076 RESID 19 (K): 0.948 0.049 ----- -0.728 -0.060 -0.127 RESID 20 (A): 1.919 -0.546 ----- -0.669 -0.679 -0.702 RESID 21 (P): ----- 0.140 ----- 0.642 -0.288 ----- RESID 22 (E): 4.172 -0.140 ----- 0.428 -0.449 1.690 RESID 23 (T): 4.622 -0.494 ----- -0.500 -1.154 0.605 RESID 24 (V): 3.292 -0.335 ----- 1.332 -0.317 0.701 RESID 25 (K): 0.642 -0.127 ----- 0.857 -0.275 -0.776 RESID 26 (N): -1.495 -0.365 ----- 0.310 2.220 -0.354 RESID 27 (F): -1.514 0.104 ----- -0.618 0.724 -0.416 RESID 28 (L): 0.899 -0.033 ----- -0.278 -0.093 0.598 RESID 29 (D): 2.404 0.006 ----- 0.220 -1.309 -0.064 RESID 30 (Y): -0.407 -0.308 ----- 0.073 -0.578 -0.252 RESID 31 (C): -1.984 -0.177 ----- 0.799 -0.168 0.162 RESID 32 (R): 1.639 -0.257 ----- 1.087 0.422 0.837 RESID 33 (E): -0.317 -0.144 ----- -0.103 -0.273 0.050 RESID 34 (G): 0.688 ----- ----- 0.231 ----- -0.011 RESID 35 (F): 0.711 -0.598 ----- 2.183 0.384 -0.469 RESID 36 (Y): -3.579 -0.053 ----- 0.252 -1.098 -0.875 RESID 37 (N): 1.958 -0.713 ----- -0.054 -2.805 -0.369 RESID 38 (N): -0.336 -0.360 ----- 0.156 0.755 0.571 RESID 39 (T): -2.589 -0.223 ----- 0.257 1.395 -0.072 RESID 40 (I): -7.018 0.557 ----- 0.148 -1.345 -0.696 RESID 41 (F): 0.307 0.110 ----- 1.120 -1.421 -0.094 RESID 42 (H): 2.935 -0.305 ----- 0.706 1.425 -0.179 RESID 43 (R): 5.176 -0.551 ----- 0.968 -1.541 -0.378 RESID 44 (V): 5.916 -0.296 ----- 1.751 0.058 0.289 RESID 45 (I): 1.582 -0.237 ----- 0.728 -2.060 0.219 RESID 46 (N): 0.500 -0.399 ----- 0.181 -1.920 0.376 RESID 47 (G): 2.919 ----- ----- 0.137 ----- -1.315 RESID 48 (F): -2.174 0.305 ----- 1.282 -2.859 -0.023 RESID 49 (M): -0.053 0.477 ----- 1.950 1.661 1.427 RESID 50 (I): -2.472 0.019 ----- 0.466 -0.470 -0.019 RESID 51 (Q): 2.709 0.348 ----- -0.029 -0.712 1.268 RESID 52 (G): 3.648 ----- ----- 1.061 ----- -0.188 RESID 53 (G): -0.013 ----- ----- -0.242 ----- 0.079 RESID 54 (G): 23.217 ----- ----- 0.175 ----- 0.528 RESID 55 (F): 5.012 -0.031 ----- 0.419 -0.570 2.121 RESID 56 (E): 0.004 -0.191 ----- 0.542 -0.497 0.361 RESID 57 (P): ----- -0.319 ----- 0.225 -0.721 ----- RESID 58 (G): 8.962 ----- ----- 0.179 ----- 1.536 RESID 59 (M): -2.598 0.240 ----- -1.499 -3.338 0.206 RESID 60 (K): -0.178 0.025 ----- -0.765 -0.630 -0.639 RESID 61 (Q): 4.052 -0.920 ----- 0.629 -1.030 0.185 RESID 62 (K): -0.552 -0.144 ----- 0.886 0.249 -0.972 RESID 63 (A): 3.435 -0.266 ----- 1.313 0.686 -0.070 RESID 64 (T): -2.481 0.344 ----- -1.757 1.984 0.346 RESID 65 (K): -5.674 -0.094 ----- 0.099 -2.921 -0.269 RESID 66 (E): -0.686 0.001 ----- -0.706 0.457 -0.838 RESID 67 (P): ----- 0.288 ----- -1.139 0.712 ----- RESID 68 (I): -11.515 0.024 ----- -1.120 1.649 -0.606 RESID 69 (K): -2.014 -0.618 ----- -0.164 -0.974 -0.481 RESID 70 (N): 6.634 -0.542 ----- -0.392 -1.562 1.739 RESID 71 (E): 1.129 0.029 ----- -1.082 0.284 -0.722 RESID 72 (A): -2.012 0.073 ----- 0.300 -0.665 0.572 RESID 73 (N): -1.062 1.059 ----- -1.361 -1.847 -0.424 RESID 74 (N): 2.397 -0.142 ----- -1.090 -0.296 1.149 RESID 75 (G): 1.313 ----- ----- 0.374 ----- 0.323 RESID 76 (L): 1.757 -0.066 ----- -0.140 -1.816 0.532 RESID 77 (K): 2.766 -0.324 ----- 0.144 -1.112 -0.076 RESID 78 (N): 3.063 -0.472 ----- 1.482 -3.309 0.269 RESID 79 (T): 0.937 -0.497 ----- 0.359 -1.761 -0.468 RESID 80 (R): -0.832 -0.718 ----- 0.776 -1.085 0.069 RESID 81 (G): 0.594 ----- ----- -0.098 ----- -0.250 RESID 82 (T): -1.169 -0.000 ----- 1.862 0.741 0.423 RESID 83 (L): -1.639 -0.157 ----- 0.481 -2.444 -0.271 RESID 84 (A): -1.736 0.179 ----- -0.570 1.200 0.079 RESID 85 (M): -1.973 0.313 ----- -2.558 -3.796 -0.663 RESID 86 (A): 0.892 -0.270 ----- 0.003 -1.405 -0.341 RESID 87 (R): -5.761 -0.332 ----- 0.892 -3.203 -0.312 RESID 88 (T): -3.111 0.379 ----- -4.245 -1.174 -0.553 RESID 89 (Q): -0.640 -0.545 ----- 2.289 -1.919 -0.063 RESID 90 (A): -1.314 -0.201 ----- -1.205 -0.730 -0.116 RESID 91 (P): ----- -0.439 ----- 1.202 -1.341 ----- RESID 92 (H): 4.379 -0.155 ----- -0.517 -0.646 -0.001 RESID 93 (S): -6.685 -0.230 ----- -0.232 2.345 -1.271 RESID 94 (A): 4.256 -0.822 ----- 3.081 0.720 1.225 RESID 95 (T): -5.763 0.277 ----- -3.586 0.367 0.768 RESID 96 (A): -2.180 -0.385 ----- -0.095 4.456 -0.230 RESID 97 (Q): -1.623 -0.467 ----- 2.993 -2.287 -0.167 RESID 98 (F): -0.538 0.283 ----- -1.479 0.362 -0.521 RESID 99 (F): 1.527 0.521 ----- -0.564 1.914 0.839 RESID 100 (I): -3.002 0.029 ----- -0.787 -0.084 0.043 RESID 101 (N): -1.658 -0.337 ----- 2.165 1.574 -0.321 RESID 102 (V): -1.779 0.296 ----- -1.253 -2.334 -0.164 RESID 103 (V): 3.190 -0.046 ----- 1.022 0.599 0.698 RESID 104 (D): -3.033 -0.394 ----- 0.832 -1.789 -0.256 RESID 105 (N): 4.572 0.237 ----- -0.400 0.216 0.276 RESID 106 (D): -0.928 -0.007 ----- -0.675 -1.186 -0.589 RESID 107 (F): -0.490 0.046 ----- -1.740 -1.292 -0.397 RESID 108 (L): 3.202 -0.061 ----- -0.820 0.781 -0.197 RESID 109 (N): -1.910 0.240 ----- -0.260 -1.102 -0.485 RESID 110 (F): 4.187 -0.582 ----- 0.232 -0.589 0.834 RESID 111 (S): 1.000 -0.187 ----- -0.242 0.436 1.227 RESID 112 (G): 2.433 ----- ----- 0.378 ----- -1.490 RESID 113 (E): 0.582 -0.966 ----- -2.462 -2.352 -0.281 RESID 114 (S): 4.760 -0.175 ----- -1.112 ----- -0.333 RESID 115 (L): -6.691 0.194 ----- 1.582 -1.125 -0.250 RESID 116 (Q): -1.512 0.044 ----- 0.225 -0.466 -0.125 RESID 117 (G): 1.057 ----- ----- 0.537 ----- -0.339 RESID 118 (W): 0.182 -0.625 ----- 7.459 2.104 -0.017 RESID 119 (G): 13.814 ----- ----- -0.097 ----- -1.248 RESID 120 (Y): 2.284 0.155 ----- 0.188 -2.835 -0.027 RESID 121 (C): 3.521 -0.469 ----- 1.046 -0.263 0.598 RESID 122 (V): -24.405 0.304 ----- -0.014 1.543 0.490 RESID 123 (F): -4.434 0.272 ----- -3.168 2.031 -0.110 RESID 124 (A): 6.108 -0.032 ----- 0.213 1.928 0.445 RESID 125 (E): -1.933 0.147 ----- 0.368 -0.729 -0.000 RESID 126 (V): 2.507 -0.067 ----- -0.289 -0.794 0.526 RESID 127 (V): -4.043 0.123 ----- -2.150 -0.291 0.101 RESID 128 (D): 2.151 0.117 ----- 0.629 -1.353 -0.017 RESID 129 (G): 2.628 ----- ----- 0.197 ----- -0.656 RESID 130 (M): 2.830 0.307 ----- -2.012 -2.694 0.494 RESID 131 (D): -1.248 -0.204 ----- -0.868 -1.620 0.199 RESID 132 (V): 3.908 -0.340 ----- 0.375 -1.038 -0.391 RESID 133 (V): 0.944 -0.451 ----- 0.400 -0.016 -0.815 RESID 134 (D): -0.973 -0.132 ----- -0.931 -1.369 0.209 RESID 135 (K): 3.798 -0.103 ----- 0.191 -0.461 0.337 RESID 136 (I): 3.313 -0.322 ----- 0.726 -0.528 -0.342 RESID 137 (K): -2.136 -0.474 ----- 0.555 -1.237 0.572 RESID 138 (G): -1.656 ----- ----- -1.121 ----- -0.700 RESID 139 (V): -1.534 0.208 ----- -2.591 0.967 -0.549 RESID 140 (A): 2.447 -0.308 ----- 0.596 -2.041 0.430 RESID 141 (T): 0.658 0.391 ----- -1.429 1.768 0.281 RESID 142 (G): -2.261 ----- ----- -0.451 ----- 0.387 RESID 143 (R): -0.923 0.559 ----- -0.848 0.191 -0.131 RESID 144 (S): 1.767 -0.193 ----- -0.041 -1.347 -0.121 RESID 145 (G): 5.531 ----- ----- -0.090 ----- -0.014 RESID 146 (M): 8.797 -0.163 ----- -0.032 ----- 1.212 RESID 147 (H): 4.362 -0.406 ----- 0.615 -0.830 0.359 RESID 148 (Q): -2.325 -0.033 ----- -0.926 1.038 -0.091 RESID 149 (D): -0.541 ----- ----- ----- 0.585 -0.282 RESID 150 (V): 8.806 -0.390 ----- 1.042 -1.709 0.827 RESID 151 (P): ----- -0.208 ----- 1.185 -0.313 ----- RESID 152 (K): 4.753 -0.395 ----- 1.762 -0.706 -0.311 RESID 153 (E): -2.284 0.070 ----- -1.882 0.031 -0.224 RESID 154 (D): -0.175 -0.379 ----- 2.265 -0.563 -0.525 RESID 155 (V): 4.495 -0.415 ----- 0.366 -1.643 1.368 RESID 156 (I): 0.320 -0.597 ----- 1.464 0.276 -1.281 RESID 157 (I): 2.510 -0.573 ----- 0.672 -0.552 0.192 RESID 158 (E): 1.632 -0.284 ----- 0.653 -0.867 0.022 RESID 159 (S): -4.475 -0.473 ----- 0.088 -0.629 -0.176 RESID 160 (V): -2.395 -0.238 ----- -0.531 -0.781 -0.864 RESID 161 (T): 0.317 -0.078 ----- 0.481 -1.130 -0.474 RESID 162 (V): 2.499 0.026 ----- -0.024 0.848 0.499 RESID 163 (S): -0.024 -0.145 ----- 0.989 -0.453 -0.095 DATA CS_STAT_INFO N RMS: 4.346 ppm Count: 157 Average Difference: -0.455 +/- 4.336 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 161 Average Difference: 0.097 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 161 Average Difference: -0.053 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 144 Average Difference: 0.491 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 157 Average Difference: -0.022 +/- 0.620 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 123.691 0.085 RESID 2 (V): HA 4.775 4.775 4.827 -0.052 RESID 2 (V): CA 61.024 61.024 60.547 0.477 RESID 2 (V): CB 35.131 35.131 35.434 -0.304 RESID 2 (V): H 8.961 8.961 9.030 -0.069 RESID 3 (T): N 121.749 121.749 123.542 -1.793 RESID 3 (T): HA 5.053 5.053 4.867 0.186 RESID 3 (T): CA 61.176 61.176 61.765 -0.589 RESID 3 (T): CB 70.356 70.356 69.542 0.814 RESID 3 (T): H 8.912 8.912 9.000 -0.088 RESID 4 (F): N 125.726 125.726 126.294 -0.568 RESID 4 (F): HA 4.795 4.795 4.935 -0.140 RESID 4 (F): CA 54.011 54.011 55.116 -1.105 RESID 4 (F): CB 38.721 38.721 40.345 -1.624 RESID 4 (F): H 9.442 9.442 9.182 0.260 RESID 5 (H): N 125.337 125.337 123.893 1.444 RESID 5 (H): HA 5.349 5.349 5.074 0.275 RESID 5 (H): CA 54.308 54.308 55.000 -0.692 RESID 5 (H): CB 26.517 26.517 29.931 -3.414 RESID 5 (H): H 8.897 8.897 9.505 -0.608 RESID 6 (T): N 115.752 115.752 116.334 -0.582 RESID 6 (T): HA 6.126 6.126 5.113 1.013 RESID 6 (T): CA 60.220 60.220 59.327 0.893 RESID 6 (T): CB 72.515 72.515 71.537 0.978 RESID 6 (T): H 7.881 7.881 8.055 -0.174 RESID 7 (N): N 119.451 119.451 124.096 -4.645 RESID 7 (N): HA 4.575 4.575 4.583 -0.008 RESID 7 (N): CA 54.493 54.493 55.280 -0.787 RESID 7 (N): CB 35.334 35.334 38.504 -3.170 RESID 7 (N): H 9.334 9.334 8.977 0.357 RESID 8 (H): N 118.490 118.490 116.746 1.744 RESID 8 (H): HA 4.491 4.491 4.659 -0.168 RESID 8 (H): CA 56.790 56.790 57.001 -0.211 RESID 8 (H): CB 32.634 32.634 30.893 1.741 RESID 8 (H): H 8.663 8.663 7.810 0.853 RESID 9 (G): N 108.550 108.550 105.962 2.588 RESID 9 (G): CA 43.600 43.600 44.387 -0.787 RESID 9 (G): H 7.320 7.320 7.606 -0.286 RESID 10 (D): N 123.900 123.900 121.484 2.416 RESID 10 (D): HA 5.620 5.620 5.243 0.377 RESID 10 (D): CA 54.310 54.310 54.744 -0.434 RESID 10 (D): CB 41.500 41.500 41.827 -0.327 RESID 10 (D): H 8.857 8.857 8.491 0.366 RESID 11 (I): N 121.150 121.150 123.532 -2.382 RESID 11 (I): HA 4.336 4.336 4.577 -0.241 RESID 11 (I): CA 61.276 61.276 60.263 1.013 RESID 11 (I): CB 41.659 41.659 42.118 -0.459 RESID 11 (I): H 8.638 8.638 8.805 -0.167 RESID 12 (V): N 129.487 129.487 124.969 4.518 RESID 12 (V): HA 4.531 4.531 4.748 -0.217 RESID 12 (V): CA 62.310 62.310 60.789 1.521 RESID 12 (V): CB 32.242 32.242 34.675 -2.433 RESID 12 (V): H 8.771 8.771 8.903 -0.132 RESID 13 (I): N 127.702 127.702 126.723 0.979 RESID 13 (I): HA 4.670 4.670 4.817 -0.147 RESID 13 (I): CA 59.738 59.738 59.438 0.300 RESID 13 (I): CB 41.559 41.559 41.475 0.084 RESID 13 (I): H 9.527 9.527 9.087 0.440 RESID 14 (K): N 126.574 126.574 127.458 -0.884 RESID 14 (K): HA 4.777 4.777 4.633 0.144 RESID 14 (K): CA 53.843 53.843 53.889 -0.046 RESID 14 (K): CB 35.500 35.500 34.248 1.252 RESID 14 (K): H 8.684 8.684 8.910 -0.226 RESID 15 (T): N 113.811 113.811 116.720 -2.909 RESID 15 (T): HA 4.130 4.130 4.321 -0.191 RESID 15 (T): CA 59.806 59.806 60.346 -0.541 RESID 15 (T): CB 69.319 69.319 69.887 -0.568 RESID 15 (T): H 8.343 8.343 8.215 0.128 RESID 16 (F): N 122.611 122.611 124.046 -1.435 RESID 16 (F): HA 5.275 5.275 4.786 0.489 RESID 16 (F): CA 53.290 53.290 54.822 -1.532 RESID 16 (F): CB 36.370 36.370 36.712 -0.342 RESID 16 (F): H 8.315 8.315 8.938 -0.623 RESID 17 (D): N 120.182 120.182 123.068 -2.886 RESID 17 (D): HA 3.762 3.762 4.561 -0.799 RESID 17 (D): CA 57.958 57.958 57.547 0.410 RESID 17 (D): CB 38.949 38.949 40.949 -2.000 RESID 17 (D): H 9.106 9.106 8.109 0.997 RESID 18 (D): N 111.686 111.686 118.737 -7.051 RESID 18 (D): HA 4.375 4.375 4.524 -0.149 RESID 18 (D): CA 55.023 55.023 56.325 -1.302 RESID 18 (D): CB 39.763 39.763 40.698 -0.935 RESID 18 (D): H 8.584 8.584 8.673 -0.089 RESID 19 (K): N 118.003 118.003 116.869 1.134 RESID 19 (K): HA 4.436 4.436 4.388 0.048 RESID 19 (K): CA 55.387 55.387 56.089 -0.702 RESID 19 (K): CB 33.867 33.867 33.837 0.030 RESID 19 (K): H 7.333 7.333 7.473 -0.140 RESID 20 (A): N 123.657 123.657 121.697 1.960 RESID 20 (A): HA 4.618 4.618 5.167 -0.549 RESID 20 (A): CA 50.117 50.117 50.778 -0.661 RESID 20 (A): CB 18.235 18.235 18.968 -0.733 RESID 20 (A): H 7.560 7.560 8.230 -0.670 RESID 21 (P): HA 4.424 4.424 4.288 0.136 RESID 21 (P): CA 66.277 66.277 65.626 0.651 RESID 21 (P): CB 31.508 31.508 31.796 -0.288 RESID 22 (E): N 122.557 122.557 118.760 3.797 RESID 22 (E): HA 4.012 4.012 4.152 -0.140 RESID 22 (E): CA 59.624 59.624 59.085 0.539 RESID 22 (E): CB 28.480 28.480 29.003 -0.523 RESID 22 (E): H 9.855 9.855 8.160 1.695 RESID 23 (T): N 122.201 122.201 118.573 3.628 RESID 23 (T): HA 3.584 3.584 4.011 -0.427 RESID 23 (T): CA 66.554 66.554 67.418 -0.864 RESID 23 (T): CB 67.614 67.614 68.925 -1.311 RESID 23 (T): H 9.390 9.390 8.633 0.757 RESID 24 (V): N 125.111 125.111 121.629 3.482 RESID 24 (V): HA 3.485 3.485 3.657 -0.172 RESID 24 (V): CA 68.307 68.307 67.350 0.957 RESID 24 (V): CB 30.889 30.889 31.643 -0.754 RESID 24 (V): H 9.359 9.359 8.574 0.785 RESID 25 (K): N 121.050 121.050 120.207 0.843 RESID 25 (K): HA 3.868 3.868 3.936 -0.068 RESID 25 (K): CA 60.239 60.239 59.404 0.835 RESID 25 (K): CB 31.697 31.697 31.802 -0.105 RESID 25 (K): H 7.686 7.686 8.498 -0.812 RESID 26 (N): N 116.337 116.337 117.510 -1.173 RESID 26 (N): HA 4.056 4.056 4.454 -0.398 RESID 26 (N): CA 56.559 56.559 56.084 0.475 RESID 26 (N): CB 40.692 40.692 38.475 2.217 RESID 26 (N): H 7.535 7.535 7.804 -0.269 RESID 27 (F): N 119.858 119.858 121.768 -1.910 RESID 27 (F): HA 4.539 4.539 4.421 0.118 RESID 27 (F): CA 60.933 60.933 61.529 -0.596 RESID 27 (F): CB 39.831 39.831 39.131 0.700 RESID 27 (F): H 7.867 7.867 8.467 -0.600 RESID 28 (L): N 120.761 120.761 119.554 1.207 RESID 28 (L): HA 3.743 3.743 3.805 -0.062 RESID 28 (L): CA 57.868 57.868 57.927 -0.059 RESID 28 (L): CB 41.254 41.254 41.326 -0.072 RESID 28 (L): H 9.377 9.377 8.819 0.558 RESID 29 (D): N 121.607 121.607 119.535 2.072 RESID 29 (D): HA 4.295 4.295 4.309 -0.014 RESID 29 (D): CA 57.829 57.829 57.660 0.169 RESID 29 (D): CB 39.026 39.026 40.402 -1.376 RESID 29 (D): H 8.374 8.374 8.529 -0.155 RESID 30 (Y): N 118.959 118.959 119.438 -0.479 RESID 30 (Y): HA 4.005 4.005 4.327 -0.322 RESID 30 (Y): CA 61.747 61.747 61.772 -0.024 RESID 30 (Y): CB 37.739 37.739 38.328 -0.589 RESID 30 (Y): H 7.287 7.287 7.490 -0.203 RESID 31 (C): N 116.202 116.202 117.815 -1.613 RESID 31 (C): HA 4.034 4.034 4.183 -0.149 RESID 31 (C): CA 64.403 64.403 63.891 0.513 RESID 31 (C): CB 27.221 27.221 27.159 0.062 RESID 31 (C): H 8.336 8.336 8.107 0.229 RESID 32 (R): N 121.949 121.949 121.080 0.869 RESID 32 (R): HA 3.862 3.862 4.107 -0.245 RESID 32 (R): CA 59.719 59.719 58.947 0.772 RESID 32 (R): CB 30.374 30.374 30.078 0.296 RESID 32 (R): H 9.077 9.077 8.291 0.786 RESID 33 (E): N 116.667 116.667 117.000 -0.333 RESID 33 (E): HA 4.187 4.187 4.330 -0.143 RESID 33 (E): CA 56.448 56.448 56.483 -0.035 RESID 33 (E): CB 29.258 29.258 29.482 -0.224 RESID 33 (E): H 7.920 7.920 7.850 0.070 RESID 34 (G): N 107.273 107.273 106.585 0.688 RESID 34 (G): CA 45.398 45.398 45.242 0.156 RESID 34 (G): H 7.533 7.533 7.535 -0.002 RESID 35 (F): N 122.134 122.134 121.311 0.823 RESID 35 (F): HA 3.665 3.665 4.241 -0.576 RESID 35 (F): CA 61.605 61.605 59.614 1.991 RESID 35 (F): CB 40.070 40.070 39.379 0.691 RESID 35 (F): H 8.129 8.129 8.349 -0.220 RESID 36 (Y): N 111.250 111.250 114.011 -2.761 RESID 36 (Y): HA 4.324 4.324 4.229 0.095 RESID 36 (Y): CA 57.678 57.678 58.725 -1.047 RESID 36 (Y): CB 37.460 37.460 38.441 -0.981 RESID 36 (Y): H 7.355 7.355 8.278 -0.923 RESID 37 (N): N 121.890 121.890 119.325 2.565 RESID 37 (N): HA 3.825 3.825 4.560 -0.735 RESID 37 (N): CA 54.179 54.179 54.244 -0.065 RESID 37 (N): CB 35.855 35.855 38.253 -2.398 RESID 37 (N): H 7.106 7.106 7.656 -0.550 RESID 38 (N): N 121.572 121.572 118.464 3.108 RESID 38 (N): HA 4.048 4.048 4.421 -0.373 RESID 38 (N): CA 54.720 54.720 54.785 -0.065 RESID 38 (N): CB 38.538 38.538 37.945 0.593 RESID 38 (N): H 9.235 9.235 8.844 0.391 RESID 39 (T): N 104.540 104.540 107.222 -2.682 RESID 39 (T): HA 5.006 5.006 5.169 -0.163 RESID 39 (T): CA 59.979 59.979 60.600 -0.621 RESID 39 (T): CB 72.789 72.789 70.609 2.180 RESID 39 (T): H 7.328 7.328 7.526 -0.198 RESID 40 (I): N 108.904 108.904 115.204 -6.300 RESID 40 (I): HA 5.669 5.669 5.089 0.580 RESID 40 (I): CA 58.800 58.800 58.335 0.465 RESID 40 (I): CB 39.724 39.724 42.017 -2.293 RESID 40 (I): H 7.943 7.943 8.522 -0.579 RESID 41 (F): N 122.068 122.068 121.694 0.374 RESID 41 (F): HA 4.960 4.960 4.925 0.035 RESID 41 (F): CA 58.817 58.817 57.497 1.320 RESID 41 (F): CB 37.410 37.410 38.892 -1.482 RESID 41 (F): H 8.289 8.289 8.611 -0.322 RESID 42 (H): N 121.477 121.477 118.451 3.026 RESID 42 (H): HA 4.276 4.276 4.594 -0.318 RESID 42 (H): CA 56.598 56.598 55.908 0.690 RESID 42 (H): CB 31.663 31.663 30.320 1.343 RESID 42 (H): H 7.862 7.862 8.100 -0.238 RESID 43 (R): N 123.403 123.403 117.567 5.836 RESID 43 (R): HA 4.616 4.616 4.745 -0.129 RESID 43 (R): CA 55.318 55.318 54.141 1.177 RESID 43 (R): CB 32.275 32.275 33.213 -0.938 RESID 43 (R): H 6.933 6.933 7.317 -0.384 RESID 44 (V): N 129.359 129.359 122.368 6.991 RESID 44 (V): HA 4.140 4.140 4.453 -0.313 RESID 44 (V): CA 62.374 62.374 60.713 1.661 RESID 44 (V): CB 35.191 35.191 34.262 0.929 RESID 44 (V): H 9.023 9.023 8.542 0.481 RESID 45 (I): N 126.532 126.532 126.352 0.180 RESID 45 (I): HA 4.236 4.236 4.490 -0.254 RESID 45 (I): CA 60.464 60.464 59.882 0.582 RESID 45 (I): CB 39.950 39.950 42.234 -2.284 RESID 45 (I): H 8.243 8.243 8.127 0.116 RESID 46 (N): N 128.015 128.015 127.321 0.694 RESID 46 (N): HA 4.161 4.161 4.560 -0.399 RESID 46 (N): CA 54.341 54.341 54.136 0.205 RESID 46 (N): CB 36.674 36.674 38.613 -1.939 RESID 46 (N): H 9.127 9.127 8.749 0.378 RESID 47 (G): N 110.314 110.314 109.351 0.963 RESID 47 (G): CA 45.630 45.630 45.571 0.059 RESID 47 (G): H 7.542 7.542 8.723 -1.181 RESID 48 (F): N 116.701 116.701 118.523 -1.822 RESID 48 (F): HA 5.142 5.142 4.941 0.201 RESID 48 (F): CA 57.500 57.500 55.468 2.032 RESID 48 (F): CB 38.328 38.328 41.283 -2.955 RESID 48 (F): H 7.800 7.800 7.826 -0.026 RESID 49 (M): N 117.710 117.710 118.663 -0.953 RESID 49 (M): HA 5.027 5.027 4.538 0.489 RESID 49 (M): CA 55.009 55.009 53.534 1.475 RESID 49 (M): CB 35.120 35.120 33.323 1.797 RESID 49 (M): H 8.363 8.363 6.966 1.397 RESID 50 (I): N 110.774 110.774 113.168 -2.394 RESID 50 (I): HA 4.867 4.867 4.828 0.039 RESID 50 (I): CA 59.735 59.735 59.320 0.415 RESID 50 (I): CB 40.261 40.261 40.712 -0.451 RESID 50 (I): H 7.749 7.749 7.707 0.042 RESID 51 (Q): N 127.997 127.997 124.991 3.006 RESID 51 (Q): HA 5.201 5.201 4.881 0.320 RESID 51 (Q): CA 54.052 54.052 54.106 -0.054 RESID 51 (Q): CB 31.684 31.684 32.479 -0.795 RESID 51 (Q): H 9.198 9.198 8.008 1.190 RESID 52 (G): N 111.413 111.413 107.788 3.625 RESID 52 (G): CA 45.293 45.293 44.164 1.129 RESID 52 (G): H 8.037 8.037 8.450 -0.413 RESID 53 (G): N 106.177 106.177 106.313 -0.136 RESID 53 (G): CA 46.077 46.077 45.935 0.142 RESID 53 (G): H 8.334 8.334 8.102 0.232 RESID 54 (G): N 129.939 129.939 106.240 23.699 RESID 54 (G): CA 44.412 44.412 44.404 0.008 RESID 54 (G): H 9.068 9.068 7.741 1.327 RESID 55 (F): N 121.195 121.195 116.090 5.105 RESID 55 (F): HA 4.887 4.887 4.974 -0.087 RESID 55 (F): CA 56.698 56.698 56.358 0.340 RESID 55 (F): CB 41.846 41.846 42.498 -0.652 RESID 55 (F): H 9.329 9.329 7.165 2.164 RESID 56 (E): N 120.126 120.126 119.527 0.599 RESID 56 (E): HA 4.848 4.848 5.182 -0.334 RESID 56 (E): CA 54.199 54.199 53.251 0.948 RESID 56 (E): CB 29.452 29.452 30.392 -0.940 RESID 56 (E): H 8.531 8.531 8.173 0.358 RESID 57 (P): HA 3.990 3.990 4.342 -0.352 RESID 57 (P): CA 64.863 64.863 64.407 0.456 RESID 57 (P): CB 30.868 30.868 31.633 -0.765 RESID 58 (G): N 113.477 113.477 104.787 8.690 RESID 58 (G): CA 44.366 44.366 44.339 0.027 RESID 58 (G): H 9.454 9.454 8.031 1.423 RESID 59 (M): N 114.007 114.007 116.252 -2.245 RESID 59 (M): HA 3.946 3.946 3.822 0.124 RESID 59 (M): CA 54.650 54.650 55.744 -1.094 RESID 59 (M): CB 25.875 25.875 29.071 -3.196 RESID 59 (M): H 8.027 8.027 7.872 0.155 RESID 60 (K): N 120.420 120.420 120.272 0.148 RESID 60 (K): HA 4.466 4.466 4.449 0.017 RESID 60 (K): CA 54.958 54.958 56.012 -1.054 RESID 60 (K): CB 32.310 32.310 32.745 -0.435 RESID 60 (K): H 6.996 6.996 7.605 -0.609 RESID 61 (Q): N 130.250 130.250 126.788 3.462 RESID 61 (Q): HA 3.386 3.386 4.205 -0.819 RESID 61 (Q): CA 56.779 56.779 56.223 0.556 RESID 61 (Q): CB 28.441 28.441 29.374 -0.933 RESID 61 (Q): H 8.965 8.965 8.809 0.156 RESID 62 (K): N 126.196 126.196 125.685 0.511 RESID 62 (K): HA 4.130 4.130 4.223 -0.093 RESID 62 (K): CA 56.690 56.690 55.959 0.731 RESID 62 (K): CB 32.772 32.772 32.432 0.340 RESID 62 (K): H 7.323 7.323 8.100 -0.777 RESID 63 (A): N 127.588 127.588 125.552 2.036 RESID 63 (A): HA 4.284 4.284 4.463 -0.179 RESID 63 (A): CA 52.645 52.645 51.383 1.262 RESID 63 (A): CB 18.373 18.373 17.629 0.744 RESID 63 (A): H 8.458 8.458 8.672 -0.214 RESID 64 (T): N 111.370 111.370 116.436 -5.066 RESID 64 (T): HA 4.550 4.550 4.229 0.321 RESID 64 (T): CA 60.554 60.554 62.764 -2.210 RESID 64 (T): CB 71.700 71.700 69.160 2.540 RESID 64 (T): H 8.122 8.122 7.825 0.297 RESID 65 (K): N 118.451 118.451 125.815 -7.364 RESID 65 (K): HA 4.419 4.419 4.484 -0.065 RESID 65 (K): CA 55.346 55.346 55.023 0.323 RESID 65 (K): CB 32.482 32.482 34.839 -2.357 RESID 65 (K): H 7.879 7.879 8.048 -0.169 RESID 66 (E): N 118.805 118.805 119.543 -0.738 RESID 66 (E): HA 4.157 4.157 4.149 0.008 RESID 66 (E): CA 55.882 55.882 56.595 -0.713 RESID 66 (E): CB 28.350 28.350 27.904 0.447 RESID 66 (E): H 7.872 7.872 8.731 -0.859 RESID 67 (P): HA 4.854 4.854 4.569 0.285 RESID 67 (P): CA 62.155 62.155 63.310 -1.155 RESID 67 (P): CB 32.690 32.690 32.204 0.486 RESID 68 (I): N 112.686 112.686 122.600 -9.914 RESID 68 (I): HA 4.437 4.437 4.566 -0.129 RESID 68 (I): CA 58.971 58.971 59.428 -0.457 RESID 68 (I): CB 41.525 41.525 41.166 0.359 RESID 68 (I): H 8.235 8.235 8.402 -0.167 RESID 69 (K): N 121.199 121.199 121.829 -0.630 RESID 69 (K): HA 3.941 3.941 4.546 -0.606 RESID 69 (K): CA 55.060 55.060 55.865 -0.805 RESID 69 (K): CB 32.140 32.140 32.497 -0.357 RESID 69 (K): H 7.849 7.849 8.313 -0.464 RESID 70 (N): N 126.585 126.585 119.803 6.782 RESID 70 (N): HA 4.222 4.222 4.401 -0.179 RESID 70 (N): CA 53.328 53.328 55.890 -2.562 RESID 70 (N): CB 37.137 37.137 38.933 -1.796 RESID 70 (N): H 10.816 10.816 8.926 1.890 RESID 71 (E): N 126.223 126.223 113.302 12.921 RESID 71 (E): HA 4.653 4.653 4.237 0.416 RESID 71 (E): CA 55.597 55.597 58.020 -2.423 RESID 71 (E): CB 29.780 29.780 27.611 2.169 RESID 71 (E): H 8.202 8.202 9.013 -0.811 RESID 72 (A): N 120.736 120.736 121.543 -0.807 RESID 72 (A): HA 4.232 4.232 4.188 0.044 RESID 72 (A): CA 55.120 55.120 54.677 0.443 RESID 72 (A): CB 18.506 18.506 19.105 -0.599 RESID 72 (A): H 9.149 9.149 8.180 0.969 RESID 73 (N): N 114.744 114.744 115.028 -0.284 RESID 73 (N): HA 3.181 3.181 2.216 0.965 RESID 73 (N): CA 52.331 52.331 53.851 -1.520 RESID 73 (N): CB 34.676 34.676 36.668 -1.992 RESID 73 (N): H 7.892 7.892 8.720 -0.828 RESID 74 (N): N 119.796 119.796 117.765 2.031 RESID 74 (N): HA 4.379 4.379 4.600 -0.221 RESID 74 (N): CA 52.767 52.767 53.600 -0.833 RESID 74 (N): CB 38.415 38.415 38.597 -0.182 RESID 74 (N): H 8.408 8.408 7.350 1.058 RESID 75 (G): N 108.891 108.891 107.294 1.597 RESID 75 (G): CA 45.627 45.627 45.329 0.298 RESID 75 (G): H 7.971 7.971 7.390 0.581 RESID 76 (L): N 120.602 120.602 120.924 -0.322 RESID 76 (L): HA 4.311 4.311 4.385 -0.074 RESID 76 (L): CA 54.599 54.599 55.396 -0.797 RESID 76 (L): CB 41.088 41.088 42.829 -1.741 RESID 76 (L): H 7.734 7.734 7.597 0.137 RESID 77 (K): N 121.982 121.982 121.485 0.497 RESID 77 (K): HA 4.450 4.450 4.807 -0.357 RESID 77 (K): CA 55.001 55.001 54.996 0.005 RESID 77 (K): CB 34.700 34.700 35.802 -1.102 RESID 77 (K): H 8.161 8.161 8.334 -0.173 RESID 78 (N): N 124.764 124.764 123.716 1.048 RESID 78 (N): HA 4.667 4.667 5.118 -0.451 RESID 78 (N): CA 54.314 54.314 53.054 1.260 RESID 78 (N): CB 37.130 37.130 39.073 -1.943 RESID 78 (N): H 9.564 9.564 9.406 0.158 RESID 79 (T): N 114.955 114.955 112.697 2.258 RESID 79 (T): HA 4.263 4.263 4.905 -0.642 RESID 79 (T): CA 60.774 60.774 59.451 1.323 RESID 79 (T): CB 70.347 70.347 71.334 -0.987 RESID 79 (T): H 8.190 8.190 7.688 0.502 RESID 80 (R): N 124.080 124.080 121.936 2.144 RESID 80 (R): HA 3.203 3.203 4.043 -0.840 RESID 80 (R): CA 58.487 58.487 57.010 1.477 RESID 80 (R): CB 28.909 28.909 29.701 -0.792 RESID 80 (R): H 9.203 9.203 9.233 -0.030 RESID 81 (G): N 115.741 115.741 114.283 1.458 RESID 81 (G): CA 45.071 45.071 45.268 -0.197 RESID 81 (G): H 8.976 8.976 9.166 -0.190 RESID 82 (T): N 110.362 110.362 111.643 -1.281 RESID 82 (T): HA 4.623 4.623 4.600 0.023 RESID 82 (T): CA 61.694 61.694 60.085 1.609 RESID 82 (T): CB 72.230 72.230 71.593 0.637 RESID 82 (T): H 8.070 8.070 7.459 0.611 RESID 83 (L): N 121.341 121.341 122.700 -1.359 RESID 83 (L): HA 5.219 5.219 5.321 -0.102 RESID 83 (L): CA 54.350 54.350 53.886 0.464 RESID 83 (L): CB 43.519 43.519 45.855 -2.336 RESID 83 (L): H 7.918 7.918 8.424 -0.506 RESID 84 (A): N 121.663 121.663 123.847 -2.184 RESID 84 (A): HA 5.517 5.517 5.315 0.202 RESID 84 (A): CA 49.069 49.069 49.477 -0.408 RESID 84 (A): CB 23.985 23.985 22.706 1.279 RESID 84 (A): H 8.053 8.053 7.978 0.075 RESID 85 (M): N 115.338 115.338 117.047 -1.709 RESID 85 (M): HA 5.241 5.241 5.015 0.226 RESID 85 (M): CA 52.707 52.707 55.011 -2.304 RESID 85 (M): CB 29.801 29.801 33.644 -3.843 RESID 85 (M): H 7.539 7.539 8.010 -0.471 RESID 86 (A): N 126.558 126.558 124.253 2.305 RESID 86 (A): HA 4.683 4.683 5.018 -0.335 RESID 86 (A): CA 51.207 51.207 51.032 0.175 RESID 86 (A): CB 19.416 19.416 20.728 -1.312 RESID 86 (A): H 8.287 8.287 8.663 -0.376 RESID 87 (R): N 113.623 113.623 119.023 -5.400 RESID 87 (R): HA 4.634 4.634 4.859 -0.225 RESID 87 (R): CA 55.768 55.768 55.032 0.736 RESID 87 (R): CB 29.722 29.722 32.496 -2.774 RESID 87 (R): H 8.031 8.031 8.407 -0.376 RESID 88 (T): N 111.627 111.627 114.761 -3.134 RESID 88 (T): HA 4.624 4.624 4.285 0.339 RESID 88 (T): CA 60.554 60.554 64.637 -4.083 RESID 88 (T): CB 68.430 68.430 69.582 -1.152 RESID 88 (T): H 7.892 7.892 8.599 -0.707 RESID 89 (Q): N 117.361 117.361 117.804 -0.443 RESID 89 (Q): HA 3.851 3.851 4.404 -0.553 RESID 89 (Q): CA 58.911 58.911 56.515 2.396 RESID 89 (Q): CB 28.370 28.370 30.199 -1.829 RESID 89 (Q): H 8.188 8.188 8.173 0.015 RESID 90 (A): N 122.998 122.998 124.242 -1.244 RESID 90 (A): HA 4.345 4.345 4.623 -0.278 RESID 90 (A): CA 49.726 49.726 50.710 -0.984 RESID 90 (A): CB 17.174 17.174 17.877 -0.703 RESID 90 (A): H 7.962 7.962 8.072 -0.110 RESID 91 (P): HA 3.468 3.468 3.910 -0.442 RESID 91 (P): CA 65.437 65.437 63.968 1.469 RESID 91 (P): CB 29.969 29.969 31.480 -1.511 RESID 92 (H): N 118.470 118.470 114.066 4.404 RESID 92 (H): HA 4.824 4.824 4.900 -0.076 RESID 92 (H): CA 54.201 54.201 54.807 -0.606 RESID 92 (H): CB 28.309 28.309 29.112 -0.803 RESID 92 (H): H 7.977 7.977 7.818 0.159 RESID 93 (S): N 108.425 108.425 114.778 -6.353 RESID 93 (S): HA 4.380 4.380 4.613 -0.233 RESID 93 (S): CA 57.696 57.696 57.843 -0.147 RESID 93 (S): CB 65.924 65.924 63.839 2.085 RESID 93 (S): H 6.374 6.374 7.715 -1.341 RESID 94 (A): N 130.109 130.109 125.632 4.477 RESID 94 (A): HA 4.276 4.276 5.056 -0.780 RESID 94 (A): CA 54.173 54.173 51.267 2.906 RESID 94 (A): CB 20.366 20.366 19.775 0.591 RESID 94 (A): H 8.543 8.543 7.375 1.168 RESID 95 (T): N 110.794 110.794 116.872 -6.078 RESID 95 (T): HA 4.722 4.722 4.455 0.267 RESID 95 (T): CA 59.725 59.725 63.200 -3.474 RESID 95 (T): CB 70.157 70.157 69.699 0.458 RESID 95 (T): H 8.925 8.925 8.118 0.807 RESID 96 (A): N 121.615 121.615 123.951 -2.336 RESID 96 (A): HA 4.427 4.427 4.842 -0.415 RESID 96 (A): CA 51.536 51.536 51.603 -0.067 RESID 96 (A): CB 23.216 23.216 18.994 4.223 RESID 96 (A): H 7.954 7.954 8.246 -0.292 RESID 97 (Q): N 115.548 115.548 118.021 -2.473 RESID 97 (Q): HA 4.629 4.629 5.063 -0.434 RESID 97 (Q): CA 57.388 57.388 54.785 2.603 RESID 97 (Q): CB 30.757 30.757 32.419 -1.662 RESID 97 (Q): H 7.866 7.866 8.003 -0.137 RESID 98 (F): N 117.593 117.593 118.439 -0.846 RESID 98 (F): HA 5.788 5.788 5.557 0.231 RESID 98 (F): CA 54.655 54.655 56.258 -1.603 RESID 98 (F): CB 43.225 43.225 43.163 0.062 RESID 98 (F): H 7.623 7.623 8.513 -0.890 RESID 99 (F): N 116.226 116.226 114.680 1.546 RESID 99 (F): HA 5.732 5.732 5.226 0.506 RESID 99 (F): CA 55.049 55.049 55.702 -0.653 RESID 99 (F): CB 44.020 44.020 42.214 1.806 RESID 99 (F): H 9.518 9.518 8.796 0.722 RESID 100 (I): N 117.687 117.687 120.469 -2.782 RESID 100 (I): HA 4.827 4.827 4.814 0.013 RESID 100 (I): CA 59.349 59.349 60.146 -0.797 RESID 100 (I): CB 39.669 39.669 39.760 -0.091 RESID 100 (I): H 9.136 9.136 9.007 0.129 RESID 101 (N): N 126.524 126.524 128.303 -1.779 RESID 101 (N): HA 4.459 4.459 4.746 -0.287 RESID 101 (N): CA 55.733 55.733 53.582 2.151 RESID 101 (N): CB 39.926 39.926 37.901 2.025 RESID 101 (N): H 8.877 8.877 9.208 -0.331 RESID 102 (V): N 117.660 117.660 118.391 -0.731 RESID 102 (V): HA 4.411 4.411 4.093 0.318 RESID 102 (V): CA 61.907 61.907 63.712 -1.805 RESID 102 (V): CB 30.370 30.370 32.276 -1.906 RESID 102 (V): H 7.700 7.700 7.942 -0.242 RESID 103 (V): N 116.637 116.637 112.883 3.754 RESID 103 (V): HA 4.353 4.353 4.468 -0.115 RESID 103 (V): CA 59.659 59.659 58.604 1.055 RESID 103 (V): CB 35.510 35.510 35.617 -0.107 RESID 103 (V): H 7.753 7.753 7.184 0.570 RESID 104 (D): N 118.510 118.510 121.609 -3.099 RESID 104 (D): HA 4.255 4.255 4.607 -0.352 RESID 104 (D): CA 55.500 55.500 55.054 0.446 RESID 104 (D): CB 39.088 39.088 41.179 -2.091 RESID 104 (D): H 8.171 8.171 8.458 -0.287 RESID 105 (N): N 128.132 128.132 123.149 4.983 RESID 105 (N): HA 5.079 5.079 4.756 0.323 RESID 105 (N): CA 51.529 51.529 51.797 -0.268 RESID 105 (N): CB 39.135 39.135 39.683 -0.548 RESID 105 (N): H 8.352 8.352 8.783 -0.431 RESID 106 (D): N 121.636 121.636 119.469 2.167 RESID 106 (D): HA 4.271 4.271 4.585 -0.315 RESID 106 (D): CA 56.787 56.787 56.108 0.679 RESID 106 (D): CB 39.805 39.805 40.507 -0.702 RESID 106 (D): H 8.203 8.203 8.467 -0.264 RESID 107 (F): N 114.525 114.525 115.761 -1.236 RESID 107 (F): HA 4.498 4.498 4.600 -0.102 RESID 107 (F): CA 57.395 57.395 58.398 -1.003 RESID 107 (F): CB 36.780 36.780 37.939 -1.159 RESID 107 (F): H 7.388 7.388 7.338 0.050 RESID 108 (L): N 121.576 121.576 118.198 3.378 RESID 108 (L): HA 4.466 4.466 4.512 -0.046 RESID 108 (L): CA 54.478 54.478 55.339 -0.861 RESID 108 (L): CB 42.099 42.099 41.498 0.601 RESID 108 (L): H 7.163 7.163 7.556 -0.393 RESID 109 (N): N 116.121 116.121 117.881 -1.760 RESID 109 (N): HA 5.149 5.149 4.820 0.329 RESID 109 (N): CA 52.970 52.970 53.535 -0.565 RESID 109 (N): CB 38.119 38.119 38.979 -0.860 RESID 109 (N): H 7.312 7.312 7.473 -0.161 RESID 110 (F): N 124.182 124.182 120.614 3.568 RESID 110 (F): HA 4.252 4.252 4.571 -0.319 RESID 110 (F): CA 59.055 59.055 59.737 -0.682 RESID 110 (F): CB 39.793 39.793 40.123 -0.330 RESID 110 (F): H 8.825 8.825 8.003 0.822 RESID 111 (S): N 122.136 122.136 117.350 4.786 RESID 111 (S): HA 4.179 4.179 4.395 -0.216 RESID 111 (S): CA 57.521 57.521 58.028 -0.507 RESID 111 (S): CB 64.617 64.617 63.909 0.708 RESID 111 (S): H 9.456 9.456 7.136 2.320 RESID 112 (G): N 110.435 110.435 107.522 2.913 RESID 112 (G): CA 45.378 45.378 45.211 0.167 RESID 112 (G): H 5.514 5.514 6.930 -1.416 RESID 113 (E): N 118.926 118.926 116.869 2.057 RESID 113 (E): HA 2.647 2.647 3.436 -0.789 RESID 113 (E): CA 54.970 54.970 57.044 -2.074 RESID 113 (E): CB 26.663 26.663 29.087 -2.424 RESID 113 (E): H 7.862 7.862 7.760 0.102 RESID 114 (S): N 119.323 119.323 112.069 7.254 RESID 114 (S): HA 4.625 4.625 4.805 -0.180 RESID 114 (S): CA 56.279 56.279 56.312 -0.033 RESID 114 (S): H 7.621 7.621 7.534 0.087 RESID 115 (L): N 122.373 122.373 126.859 -4.486 RESID 115 (L): HA 4.117 4.117 4.110 0.007 RESID 115 (L): CA 58.960 58.960 57.683 1.277 RESID 115 (L): CB 41.125 41.125 41.675 -0.550 RESID 115 (L): H 8.745 8.745 9.025 -0.280 RESID 116 (Q): N 114.490 114.490 115.784 -1.294 RESID 116 (Q): HA 4.262 4.262 4.231 0.031 RESID 116 (Q): CA 57.127 57.127 56.883 0.244 RESID 116 (Q): CB 28.197 28.197 28.356 -0.159 RESID 116 (Q): H 8.292 8.292 8.352 -0.060 RESID 117 (G): N 109.729 109.729 108.891 0.838 RESID 117 (G): CA 45.541 45.541 44.763 0.778 RESID 117 (G): H 7.832 7.832 8.107 -0.275 RESID 118 (W): N 123.807 123.807 123.285 0.522 RESID 118 (W): HA 4.314 4.314 4.965 -0.651 RESID 118 (W): CA 62.294 62.294 53.892 8.402 RESID 118 (W): CB 30.167 30.167 28.130 2.038 RESID 118 (W): H 7.801 7.801 7.758 0.043 RESID 119 (G): N 124.815 124.815 110.893 13.922 RESID 119 (G): CA 45.319 45.319 45.073 0.246 RESID 119 (G): H 7.438 7.438 8.002 -0.564 RESID 120 (Y): N 119.720 119.720 119.211 0.509 RESID 120 (Y): HA 5.202 5.202 5.102 0.100 RESID 120 (Y): CA 57.319 57.319 56.907 0.412 RESID 120 (Y): CB 39.739 39.739 41.879 -2.139 RESID 120 (Y): H 8.281 8.281 8.488 -0.207 RESID 121 (C): N 126.117 126.117 123.424 2.693 RESID 121 (C): HA 4.239 4.239 4.781 -0.542 RESID 121 (C): CA 59.697 59.697 58.009 1.688 RESID 121 (C): CB 28.010 28.010 29.397 -1.387 RESID 121 (C): H 9.818 9.818 9.088 0.730 RESID 122 (V): N 106.168 106.168 129.628 -23.460 RESID 122 (V): HA 4.563 4.563 4.187 0.376 RESID 122 (V): CA 62.650 62.650 63.086 -0.436 RESID 122 (V): CB 31.479 31.479 31.024 0.455 RESID 122 (V): H 9.382 9.382 8.928 0.454 RESID 123 (F): N 118.398 118.398 123.356 -4.958 RESID 123 (F): HA 4.861 4.861 4.500 0.361 RESID 123 (F): CA 54.939 54.939 58.098 -3.159 RESID 123 (F): CB 41.640 41.640 39.384 2.256 RESID 123 (F): H 7.842 7.842 7.877 -0.035 RESID 124 (A): N 124.412 124.412 118.396 6.016 RESID 124 (A): HA 3.650 3.650 3.713 -0.063 RESID 124 (A): CA 50.759 50.759 50.561 0.198 RESID 124 (A): CB 22.635 22.635 20.796 1.839 RESID 124 (A): H 7.327 7.327 7.036 0.291 RESID 125 (E): N 115.272 115.272 118.060 -2.788 RESID 125 (E): HA 4.771 4.771 4.685 0.086 RESID 125 (E): CA 54.651 54.651 54.254 0.397 RESID 125 (E): CB 32.770 32.770 33.723 -0.953 RESID 125 (E): H 8.223 8.223 8.260 -0.037 RESID 126 (V): N 123.948 123.948 122.075 1.873 RESID 126 (V): HA 3.909 3.909 4.003 -0.095 RESID 126 (V): CA 63.265 63.265 62.788 0.477 RESID 126 (V): CB 31.810 31.810 32.448 -0.638 RESID 126 (V): H 8.786 8.786 8.053 0.733 RESID 127 (V): N 123.644 123.644 127.600 -3.956 RESID 127 (V): HA 4.350 4.350 4.225 0.125 RESID 127 (V): CA 61.494 61.494 62.556 -1.062 RESID 127 (V): CB 32.482 32.482 32.446 0.036 RESID 127 (V): H 9.096 9.096 8.941 0.155 RESID 128 (D): N 121.165 121.165 118.893 2.272 RESID 128 (D): HA 4.922 4.922 4.805 0.117 RESID 128 (D): CA 54.401 54.401 53.710 0.691 RESID 128 (D): CB 43.049 43.049 44.377 -1.328 RESID 128 (D): H 7.719 7.719 7.727 -0.008 RESID 129 (G): N 110.821 110.821 108.190 2.631 RESID 129 (G): CA 45.761 45.761 45.604 0.157 RESID 129 (G): H 8.276 8.276 8.946 -0.670 RESID 130 (M): N 122.991 122.991 120.383 2.608 RESID 130 (M): HA 4.468 4.468 4.197 0.271 RESID 130 (M): CA 55.953 55.953 57.068 -1.115 RESID 130 (M): CB 28.771 28.771 31.226 -2.454 RESID 130 (M): H 8.945 8.945 8.452 0.493 RESID 131 (D): N 117.183 117.183 118.628 -1.445 RESID 131 (D): HA 4.245 4.245 4.452 -0.207 RESID 131 (D): CA 56.639 56.639 57.344 -0.706 RESID 131 (D): CB 38.678 38.678 40.355 -1.677 RESID 131 (D): H 8.924 8.924 8.771 0.153 RESID 132 (V): N 124.340 124.340 119.879 4.461 RESID 132 (V): HA 3.439 3.439 3.832 -0.393 RESID 132 (V): CA 66.015 66.015 65.114 0.901 RESID 132 (V): CB 30.781 30.781 31.426 -0.645 RESID 132 (V): H 7.222 7.222 7.651 -0.429 RESID 133 (V): N 121.730 121.730 121.443 0.287 RESID 133 (V): HA 3.018 3.018 3.465 -0.447 RESID 133 (V): CA 67.076 67.076 67.412 -0.336 RESID 133 (V): CB 30.820 30.820 31.304 -0.484 RESID 133 (V): H 7.367 7.367 8.334 -0.967 RESID 134 (D): N 117.555 117.555 118.045 -0.490 RESID 134 (D): HA 4.250 4.250 4.332 -0.082 RESID 134 (D): CA 56.263 56.263 57.117 -0.855 RESID 134 (D): CB 39.812 39.812 41.040 -1.228 RESID 134 (D): H 8.411 8.411 8.353 0.058 RESID 135 (K): N 122.646 122.646 119.778 2.868 RESID 135 (K): HA 4.001 4.001 4.168 -0.167 RESID 135 (K): CA 58.908 58.908 58.341 0.567 RESID 135 (K): CB 32.010 32.010 32.040 -0.030 RESID 135 (K): H 7.418 7.418 7.298 0.120 RESID 136 (I): N 121.613 121.613 117.923 3.690 RESID 136 (I): HA 3.062 3.062 3.471 -0.409 RESID 136 (I): CA 65.307 65.307 64.962 0.345 RESID 136 (I): CB 37.299 37.299 37.880 -0.581 RESID 136 (I): H 8.075 8.075 8.413 -0.338 RESID 137 (K): N 113.499 113.499 115.771 -2.272 RESID 137 (K): HA 3.744 3.744 4.210 -0.466 RESID 137 (K): CA 57.888 57.888 57.014 0.875 RESID 137 (K): CB 31.355 31.355 32.312 -0.957 RESID 137 (K): H 7.976 7.976 7.585 0.391 RESID 138 (G): N 104.829 104.829 106.602 -1.773 RESID 138 (G): CA 44.181 44.181 45.025 -0.844 RESID 138 (G): H 6.858 6.858 7.589 -0.731 RESID 139 (V): N 116.189 116.189 118.125 -1.936 RESID 139 (V): HA 4.083 4.083 3.912 0.171 RESID 139 (V): CA 61.744 61.744 64.483 -2.739 RESID 139 (V): CB 32.850 32.850 31.392 1.458 RESID 139 (V): H 7.220 7.220 7.807 -0.587 RESID 140 (A): N 123.097 123.097 121.811 1.286 RESID 140 (A): HA 4.282 4.282 4.571 -0.289 RESID 140 (A): CA 52.850 52.850 52.313 0.537 RESID 140 (A): CB 18.372 18.372 20.057 -1.685 RESID 140 (A): H 8.262 8.262 8.004 0.258 RESID 141 (T): N 113.326 113.326 112.485 0.841 RESID 141 (T): HA 4.925 4.925 4.481 0.444 RESID 141 (T): CA 59.382 59.382 60.966 -1.584 RESID 141 (T): CB 73.286 73.286 71.301 1.985 RESID 141 (T): H 8.278 8.278 7.914 0.364 RESID 142 (G): N 107.299 107.299 109.030 -1.731 RESID 142 (G): CA 45.172 45.172 45.544 -0.372 RESID 142 (G): H 8.484 8.484 8.193 0.291 RESID 143 (R): N 120.230 120.230 121.908 -1.678 RESID 143 (R): HA 4.797 4.797 4.204 0.593 RESID 143 (R): CA 55.200 55.200 56.253 -1.053 RESID 143 (R): CB 31.351 31.351 30.958 0.393 RESID 143 (R): H 8.185 8.185 8.364 -0.179 RESID 144 (S): N 119.429 119.429 118.864 0.565 RESID 144 (S): HA 4.466 4.466 4.621 -0.155 RESID 144 (S): CA 56.856 56.856 56.646 0.210 RESID 144 (S): CB 63.174 63.174 66.227 -3.053 RESID 144 (S): H 8.427 8.427 8.516 -0.089 RESID 145 (G): N 117.736 117.736 107.882 9.854 RESID 145 (G): CA 46.686 46.686 46.658 0.028 RESID 145 (G): H 8.902 8.902 8.937 -0.035 RESID 146 (M): N 125.723 125.723 118.120 7.603 RESID 146 (M): HA 4.315 4.315 4.465 -0.150 RESID 146 (M): CA 55.431 55.431 56.016 -0.585 RESID 146 (M): H 8.827 8.827 7.507 1.320 RESID 147 (H): N 121.581 121.581 116.840 4.741 RESID 147 (H): HA 4.424 4.424 4.828 -0.404 RESID 147 (H): CA 56.075 56.075 55.294 0.781 RESID 147 (H): CB 31.593 31.593 32.388 -0.795 RESID 147 (H): H 8.010 8.010 8.146 -0.136 RESID 148 (Q): N 121.305 121.305 123.963 -2.658 RESID 148 (Q): HA 4.470 4.470 4.373 0.097 RESID 148 (Q): CA 54.464 54.464 55.948 -1.484 RESID 148 (Q): CB 31.691 31.691 30.071 1.620 RESID 148 (Q): H 8.681 8.681 8.783 -0.102 RESID 149 (D): N 117.085 117.085 118.788 -1.703 RESID 149 (D): CB 39.479 39.479 39.769 -0.290 RESID 149 (D): H 8.635 8.635 8.847 -0.212 RESID 150 (V): N 120.313 120.313 112.199 8.114 RESID 150 (V): HA 4.379 4.379 5.026 -0.647 RESID 150 (V): CA 59.168 59.168 57.990 1.178 RESID 150 (V): CB 33.080 33.080 35.291 -2.211 RESID 150 (V): H 8.470 8.470 7.512 0.958 RESID 151 (P): HA 4.414 4.414 4.602 -0.188 RESID 151 (P): CA 63.936 63.936 62.828 1.107 RESID 151 (P): CB 32.176 32.176 32.494 -0.318 RESID 152 (K): N 125.675 125.675 120.935 4.740 RESID 152 (K): HA 3.871 3.871 4.241 -0.370 RESID 152 (K): CA 58.601 58.601 57.077 1.524 RESID 152 (K): CB 31.785 31.785 32.582 -0.797 RESID 152 (K): H 8.169 8.169 8.466 -0.297 RESID 153 (E): N 119.081 119.081 121.088 -2.007 RESID 153 (E): HA 4.395 4.395 4.367 0.028 RESID 153 (E): CA 54.216 54.216 56.174 -1.958 RESID 153 (E): CB 30.738 30.738 30.385 0.353 RESID 153 (E): H 7.960 7.960 8.276 -0.316 RESID 154 (D): N 121.884 121.884 120.894 0.990 RESID 154 (D): HA 4.232 4.232 4.633 -0.401 RESID 154 (D): CA 56.100 56.100 53.909 2.191 RESID 154 (D): CB 40.540 40.540 41.200 -0.659 RESID 154 (D): H 8.149 8.149 8.569 -0.420 RESID 155 (V): N 129.777 129.777 125.404 4.373 RESID 155 (V): HA 4.439 4.439 4.490 -0.051 RESID 155 (V): CA 62.311 62.311 61.621 0.690 RESID 155 (V): CB 31.469 31.469 32.987 -1.518 RESID 155 (V): H 10.043 10.043 8.608 1.435 RESID 156 (I): N 125.807 125.807 123.120 2.687 RESID 156 (I): HA 4.412 4.412 5.146 -0.734 RESID 156 (I): CA 60.685 60.685 58.913 1.772 RESID 156 (I): CB 42.914 42.914 42.221 0.693 RESID 156 (I): H 8.252 8.252 8.419 -0.167 RESID 157 (I): N 126.581 126.581 125.677 0.904 RESID 157 (I): HA 3.679 3.679 4.322 -0.643 RESID 157 (I): CA 62.505 62.505 61.897 0.608 RESID 157 (I): CB 36.372 36.372 36.572 -0.200 RESID 157 (I): H 9.168 9.168 9.179 -0.011 RESID 158 (E): N 130.185 130.185 128.839 1.346 RESID 158 (E): HA 4.040 4.040 4.250 -0.210 RESID 158 (E): CA 58.906 58.906 58.869 0.037 RESID 158 (E): CB 29.998 29.998 30.658 -0.660 RESID 158 (E): H 8.910 8.910 8.862 0.048 RESID 159 (S): N 108.037 108.037 111.669 -3.632 RESID 159 (S): HA 4.399 4.399 4.816 -0.417 RESID 159 (S): CA 57.505 57.505 57.581 -0.076 RESID 159 (S): CB 64.403 64.403 64.871 -0.468 RESID 159 (S): H 7.772 7.772 8.086 -0.314 RESID 160 (V): N 119.790 119.790 121.463 -1.673 RESID 160 (V): HA 5.175 5.175 5.232 -0.057 RESID 160 (V): CA 60.565 60.565 61.150 -0.585 RESID 160 (V): CB 35.015 35.015 35.669 -0.654 RESID 160 (V): H 7.681 7.681 8.220 -0.539 RESID 161 (T): N 122.628 122.628 122.913 -0.285 RESID 161 (T): HA 4.662 4.662 4.731 -0.069 RESID 161 (T): CA 61.452 61.452 61.229 0.223 RESID 161 (T): CB 70.781 70.781 71.376 -0.595 RESID 161 (T): H 8.817 8.817 9.233 -0.416 RESID 162 (V): N 129.304 129.304 127.481 1.823 RESID 162 (V): HA 4.487 4.487 4.300 0.187 RESID 162 (V): CA 61.757 61.757 62.044 -0.287 RESID 162 (V): CB 32.482 32.482 31.935 0.547 RESID 162 (V): H 9.075 9.075 8.682 0.393 RESID 163 (S): N 123.979 123.979 123.917 0.062 RESID 163 (S): HA 4.601 4.601 4.742 -0.141 RESID 163 (S): CA 57.521 57.521 56.719 0.802 RESID 163 (S): CB 64.409 64.409 64.506 -0.097 RESID 163 (S): H 8.727 8.727 8.663 0.064 N HA C CA CB H RESID 3 (T): -1.793 0.186 ----- -0.589 0.814 -0.088 RESID 4 (F): -0.568 -0.140 ----- -1.105 -1.624 0.260 RESID 5 (H): 1.444 0.275 ----- -0.692 -3.414 -0.608 RESID 6 (T): -0.582 1.013 ----- 0.893 0.978 -0.174 RESID 7 (N): -4.645 -0.008 ----- -0.787 -3.170 0.357 RESID 8 (H): 1.744 -0.168 ----- -0.211 1.741 0.853 RESID 9 (G): 2.588 ----- ----- -0.787 ----- -0.286 RESID 10 (D): 2.416 0.377 ----- -0.434 -0.327 0.366 RESID 11 (I): -2.382 -0.241 ----- 1.013 -0.459 -0.167 RESID 12 (V): 4.518 -0.217 ----- 1.521 -2.433 -0.132 RESID 13 (I): 0.979 -0.147 ----- 0.300 0.084 0.440 RESID 14 (K): -0.884 0.144 ----- -0.046 1.252 -0.226 RESID 15 (T): -2.909 -0.191 ----- -0.541 -0.568 0.128 RESID 16 (F): -1.435 0.489 ----- -1.532 -0.342 -0.623 RESID 17 (D): -2.886 -0.799 ----- 0.410 -2.000 0.997 RESID 18 (D): -7.051 -0.149 ----- -1.302 -0.935 -0.089 RESID 19 (K): 1.134 0.048 ----- -0.702 0.030 -0.140 RESID 20 (A): 1.960 -0.549 ----- -0.661 -0.733 -0.670 RESID 21 (P): ----- 0.136 ----- 0.651 -0.288 ----- RESID 22 (E): 3.797 -0.140 ----- 0.539 -0.523 1.695 RESID 23 (T): 3.628 -0.427 ----- -0.864 -1.311 0.757 RESID 24 (V): 3.482 -0.172 ----- 0.957 -0.754 0.785 RESID 25 (K): 0.843 -0.068 ----- 0.835 -0.105 -0.812 RESID 26 (N): -1.173 -0.398 ----- 0.475 2.217 -0.269 RESID 27 (F): -1.910 0.118 ----- -0.596 0.700 -0.600 RESID 28 (L): 1.207 -0.062 ----- -0.059 -0.072 0.558 RESID 29 (D): 2.072 -0.014 ----- 0.169 -1.376 -0.155 RESID 30 (Y): -0.479 -0.322 ----- -0.024 -0.589 -0.203 RESID 31 (C): -1.613 -0.149 ----- 0.513 0.062 0.229 RESID 32 (R): 0.869 -0.245 ----- 0.772 0.296 0.786 RESID 33 (E): -0.333 -0.143 ----- -0.035 -0.224 0.070 RESID 34 (G): 0.688 ----- ----- 0.156 ----- -0.002 RESID 35 (F): 0.823 -0.576 ----- 1.991 0.691 -0.220 RESID 36 (Y): -2.761 0.095 ----- -1.047 -0.981 -0.923 RESID 37 (N): 2.565 -0.735 ----- -0.065 -2.398 -0.550 RESID 38 (N): 3.108 -0.373 ----- -0.065 0.593 0.391 RESID 39 (T): -2.682 -0.163 ----- -0.621 2.180 -0.198 RESID 40 (I): -6.300 0.580 ----- 0.465 -2.293 -0.579 RESID 41 (F): 0.374 0.035 ----- 1.320 -1.482 -0.322 RESID 42 (H): 3.026 -0.318 ----- 0.690 1.343 -0.238 RESID 43 (R): 5.836 -0.129 ----- 1.177 -0.938 -0.384 RESID 44 (V): 6.991 -0.313 ----- 1.661 0.929 0.481 RESID 45 (I): 0.180 -0.254 ----- 0.582 -2.284 0.116 RESID 46 (N): 0.694 -0.399 ----- 0.205 -1.939 0.378 RESID 47 (G): 0.963 ----- ----- 0.059 ----- -1.181 RESID 48 (F): -1.822 0.201 ----- 2.032 -2.955 -0.026 RESID 49 (M): -0.953 0.489 ----- 1.475 1.797 1.397 RESID 50 (I): -2.394 0.039 ----- 0.415 -0.451 0.042 RESID 51 (Q): 3.006 0.320 ----- -0.054 -0.795 1.190 RESID 52 (G): 3.625 ----- ----- 1.129 ----- -0.413 RESID 53 (G): -0.136 ----- ----- 0.142 ----- 0.232 RESID 54 (G): 23.699 ----- ----- 0.008 ----- 1.327 RESID 55 (F): 5.105 -0.087 ----- 0.340 -0.652 2.164 RESID 56 (E): 0.599 -0.334 ----- 0.948 -0.940 0.358 RESID 57 (P): ----- -0.352 ----- 0.456 -0.765 ----- RESID 58 (G): 8.690 ----- ----- 0.027 ----- 1.423 RESID 59 (M): -2.245 0.124 ----- -1.094 -3.196 0.155 RESID 60 (K): 0.148 0.017 ----- -1.054 -0.435 -0.609 RESID 61 (Q): 3.462 -0.819 ----- 0.556 -0.933 0.156 RESID 62 (K): 0.511 -0.093 ----- 0.731 0.340 -0.777 RESID 63 (A): 2.036 -0.179 ----- 1.262 0.744 -0.214 RESID 64 (T): -5.066 0.321 ----- -2.210 2.540 0.297 RESID 65 (K): -7.364 -0.065 ----- 0.323 -2.357 -0.169 RESID 66 (E): -0.738 0.008 ----- -0.713 0.447 -0.859 RESID 67 (P): ----- 0.285 ----- -1.155 0.486 ----- RESID 68 (I): -9.914 -0.129 ----- -0.457 0.359 -0.167 RESID 69 (K): -0.630 -0.606 ----- -0.805 -0.357 -0.464 RESID 70 (N): 6.782 -0.179 ----- -2.562 -1.796 1.890 RESID 71 (E): 12.921 0.416 ----- -2.423 2.169 -0.811 RESID 72 (A): -0.807 0.044 ----- 0.443 -0.599 0.969 RESID 73 (N): -0.284 0.965 ----- -1.520 -1.992 -0.828 RESID 74 (N): 2.031 -0.221 ----- -0.833 -0.182 1.058 RESID 75 (G): 1.597 ----- ----- 0.298 ----- 0.581 RESID 76 (L): -0.322 -0.074 ----- -0.797 -1.741 0.137 RESID 77 (K): 0.497 -0.357 ----- 0.005 -1.102 -0.173 RESID 78 (N): 1.048 -0.451 ----- 1.260 -1.943 0.158 RESID 79 (T): 2.258 -0.642 ----- 1.323 -0.987 0.502 RESID 80 (R): 2.144 -0.840 ----- 1.477 -0.792 -0.030 RESID 81 (G): 1.458 ----- ----- -0.197 ----- -0.190 RESID 82 (T): -1.281 0.023 ----- 1.609 0.637 0.611 RESID 83 (L): -1.359 -0.102 ----- 0.464 -2.336 -0.506 RESID 84 (A): -2.184 0.202 ----- -0.408 1.279 0.075 RESID 85 (M): -1.709 0.226 ----- -2.304 -3.843 -0.471 RESID 86 (A): 2.305 -0.335 ----- 0.175 -1.312 -0.376 RESID 87 (R): -5.400 -0.225 ----- 0.736 -2.774 -0.376 RESID 88 (T): -3.134 0.339 ----- -4.083 -1.152 -0.707 RESID 89 (Q): -0.443 -0.553 ----- 2.396 -1.829 0.015 RESID 90 (A): -1.244 -0.278 ----- -0.984 -0.703 -0.110 RESID 91 (P): ----- -0.442 ----- 1.469 -1.511 ----- RESID 92 (H): 4.404 -0.076 ----- -0.606 -0.803 0.159 RESID 93 (S): -6.353 -0.233 ----- -0.147 2.085 -1.341 RESID 94 (A): 4.477 -0.780 ----- 2.906 0.591 1.168 RESID 95 (T): -6.078 0.267 ----- -3.474 0.458 0.807 RESID 96 (A): -2.336 -0.415 ----- -0.067 4.223 -0.292 RESID 97 (Q): -2.473 -0.434 ----- 2.603 -1.662 -0.137 RESID 98 (F): -0.846 0.231 ----- -1.603 0.062 -0.890 RESID 99 (F): 1.546 0.506 ----- -0.653 1.806 0.722 RESID 100 (I): -2.782 0.013 ----- -0.797 -0.091 0.129 RESID 101 (N): -1.779 -0.287 ----- 2.151 2.025 -0.331 RESID 102 (V): -0.731 0.318 ----- -1.805 -1.906 -0.242 RESID 103 (V): 3.754 -0.115 ----- 1.055 -0.107 0.570 RESID 104 (D): -3.099 -0.352 ----- 0.446 -2.091 -0.287 RESID 105 (N): 4.983 0.323 ----- -0.268 -0.548 -0.431 RESID 106 (D): 2.167 -0.315 ----- 0.679 -0.702 -0.264 RESID 107 (F): -1.236 -0.102 ----- -1.003 -1.159 0.050 RESID 108 (L): 3.378 -0.046 ----- -0.861 0.601 -0.393 RESID 109 (N): -1.760 0.329 ----- -0.565 -0.860 -0.161 RESID 110 (F): 3.568 -0.319 ----- -0.682 -0.330 0.822 RESID 111 (S): 4.786 -0.216 ----- -0.507 0.708 2.320 RESID 112 (G): 2.913 ----- ----- 0.167 ----- -1.416 RESID 113 (E): 2.057 -0.789 ----- -2.074 -2.424 0.102 RESID 114 (S): 7.254 -0.180 ----- -0.033 ----- 0.087 RESID 115 (L): -4.486 0.007 ----- 1.277 -0.550 -0.280 RESID 116 (Q): -1.294 0.031 ----- 0.244 -0.159 -0.060 RESID 117 (G): 0.838 ----- ----- 0.778 ----- -0.275 RESID 118 (W): 0.522 -0.651 ----- 8.402 2.038 0.043 RESID 119 (G): 13.922 ----- ----- 0.246 ----- -0.564 RESID 120 (Y): 0.509 0.100 ----- 0.412 -2.139 -0.207 RESID 121 (C): 2.693 -0.542 ----- 1.688 -1.387 0.730 RESID 122 (V): -23.460 0.376 ----- -0.436 0.455 0.454 RESID 123 (F): -4.958 0.361 ----- -3.159 2.256 -0.035 RESID 124 (A): 6.016 -0.063 ----- 0.198 1.839 0.291 RESID 125 (E): -2.788 0.086 ----- 0.397 -0.953 -0.037 RESID 126 (V): 1.873 -0.095 ----- 0.477 -0.638 0.733 RESID 127 (V): -3.956 0.125 ----- -1.062 0.036 0.155 RESID 128 (D): 2.272 0.117 ----- 0.691 -1.328 -0.008 RESID 129 (G): 2.631 ----- ----- 0.157 ----- -0.670 RESID 130 (M): 2.608 0.271 ----- -1.115 -2.454 0.493 RESID 131 (D): -1.445 -0.207 ----- -0.706 -1.677 0.153 RESID 132 (V): 4.461 -0.393 ----- 0.901 -0.645 -0.429 RESID 133 (V): 0.287 -0.447 ----- -0.336 -0.484 -0.967 RESID 134 (D): -0.490 -0.082 ----- -0.855 -1.228 0.058 RESID 135 (K): 2.868 -0.167 ----- 0.567 -0.030 0.120 RESID 136 (I): 3.690 -0.409 ----- 0.345 -0.581 -0.338 RESID 137 (K): -2.272 -0.466 ----- 0.875 -0.957 0.391 RESID 138 (G): -1.773 ----- ----- -0.844 ----- -0.731 RESID 139 (V): -1.936 0.171 ----- -2.739 1.458 -0.587 RESID 140 (A): 1.286 -0.289 ----- 0.537 -1.685 0.258 RESID 141 (T): 0.841 0.444 ----- -1.584 1.985 0.364 RESID 142 (G): -1.731 ----- ----- -0.372 ----- 0.291 RESID 143 (R): -1.678 0.593 ----- -1.053 0.393 -0.179 RESID 144 (S): 0.565 -0.155 ----- 0.210 -3.053 -0.089 RESID 145 (G): 9.854 ----- ----- 0.028 ----- -0.035 RESID 146 (M): 7.603 -0.150 ----- -0.585 ----- 1.320 RESID 147 (H): 4.741 -0.404 ----- 0.781 -0.795 -0.136 RESID 148 (Q): -2.658 0.097 ----- -1.484 1.620 -0.102 RESID 149 (D): -1.703 ----- ----- ----- -0.290 -0.212 RESID 150 (V): 8.114 -0.647 ----- 1.178 -2.211 0.958 RESID 151 (P): ----- -0.188 ----- 1.107 -0.318 ----- RESID 152 (K): 4.740 -0.370 ----- 1.524 -0.797 -0.297 RESID 153 (E): -2.007 0.028 ----- -1.958 0.353 -0.316 RESID 154 (D): 0.990 -0.401 ----- 2.191 -0.659 -0.420 RESID 155 (V): 4.373 -0.051 ----- 0.690 -1.518 1.435 RESID 156 (I): 2.687 -0.734 ----- 1.772 0.693 -0.167 RESID 157 (I): 0.904 -0.643 ----- 0.608 -0.200 -0.011 RESID 158 (E): 1.346 -0.210 ----- 0.037 -0.660 0.048 RESID 159 (S): -3.632 -0.417 ----- -0.076 -0.468 -0.314 RESID 160 (V): -1.673 -0.057 ----- -0.585 -0.654 -0.539 RESID 161 (T): -0.285 -0.069 ----- 0.223 -0.595 -0.416 RESID 162 (V): 1.823 0.187 ----- -0.287 0.547 0.393 RESID 163 (S): 0.062 -0.141 ----- 0.802 -0.097 0.064 DATA CS_STAT_INFO N RMS: 4.472 ppm Count: 157 Average Difference: -0.617 +/- 4.444 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 161 Average Difference: 0.092 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 161 Average Difference: -0.049 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 144 Average Difference: 0.453 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 157 Average Difference: -0.046 +/- 0.633 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.984 2.792 RESID 2 (V): HA 4.775 4.775 4.722 0.053 RESID 2 (V): CA 61.024 61.024 61.120 -0.096 RESID 2 (V): CB 35.131 35.131 34.270 0.861 RESID 2 (V): H 8.961 8.961 8.872 0.089 RESID 3 (T): N 121.749 121.749 123.850 -2.101 RESID 3 (T): HA 5.053 5.053 4.907 0.146 RESID 3 (T): CA 61.176 61.176 61.504 -0.328 RESID 3 (T): CB 70.356 70.356 69.600 0.756 RESID 3 (T): H 8.912 8.912 9.104 -0.192 RESID 4 (F): N 125.726 125.726 126.391 -0.665 RESID 4 (F): HA 4.795 4.795 4.928 -0.133 RESID 4 (F): CA 54.011 54.011 55.335 -1.324 RESID 4 (F): CB 38.721 38.721 40.077 -1.356 RESID 4 (F): H 9.442 9.442 9.155 0.287 RESID 5 (H): N 125.337 125.337 123.581 1.756 RESID 5 (H): HA 5.349 5.349 5.104 0.245 RESID 5 (H): CA 54.308 54.308 55.041 -0.733 RESID 5 (H): CB 26.517 26.517 29.904 -3.387 RESID 5 (H): H 8.897 8.897 9.489 -0.592 RESID 6 (T): N 115.752 115.752 116.990 -1.238 RESID 6 (T): HA 6.126 6.126 5.202 0.924 RESID 6 (T): CA 60.220 60.220 59.080 1.140 RESID 6 (T): CB 72.515 72.515 71.330 1.185 RESID 6 (T): H 7.881 7.881 8.292 -0.411 RESID 7 (N): N 119.451 119.451 123.790 -4.339 RESID 7 (N): HA 4.575 4.575 4.545 0.030 RESID 7 (N): CA 54.493 54.493 54.949 -0.456 RESID 7 (N): CB 35.334 35.334 37.905 -2.571 RESID 7 (N): H 9.334 9.334 9.092 0.242 RESID 8 (H): N 118.490 118.490 116.770 1.720 RESID 8 (H): HA 4.491 4.491 4.782 -0.291 RESID 8 (H): CA 56.790 56.790 56.860 -0.070 RESID 8 (H): CB 32.634 32.634 31.408 1.226 RESID 8 (H): H 8.663 8.663 7.606 1.057 RESID 9 (G): N 108.550 108.550 106.602 1.948 RESID 9 (G): CA 43.600 43.600 44.524 -0.924 RESID 9 (G): H 7.320 7.320 7.610 -0.290 RESID 10 (D): N 123.900 123.900 121.402 2.498 RESID 10 (D): HA 5.620 5.620 5.348 0.272 RESID 10 (D): CA 54.310 54.310 54.399 -0.089 RESID 10 (D): CB 41.500 41.500 41.995 -0.495 RESID 10 (D): H 8.857 8.857 8.474 0.383 RESID 11 (I): N 121.150 121.150 123.421 -2.271 RESID 11 (I): HA 4.336 4.336 4.550 -0.214 RESID 11 (I): CA 61.276 61.276 60.262 1.014 RESID 11 (I): CB 41.659 41.659 42.102 -0.443 RESID 11 (I): H 8.638 8.638 8.797 -0.159 RESID 12 (V): N 129.487 129.487 125.422 4.065 RESID 12 (V): HA 4.531 4.531 4.688 -0.157 RESID 12 (V): CA 62.310 62.310 60.966 1.344 RESID 12 (V): CB 32.242 32.242 34.442 -2.200 RESID 12 (V): H 8.771 8.771 8.919 -0.148 RESID 13 (I): N 127.702 127.702 126.586 1.116 RESID 13 (I): HA 4.670 4.670 4.746 -0.076 RESID 13 (I): CA 59.738 59.738 59.428 0.310 RESID 13 (I): CB 41.559 41.559 41.654 -0.095 RESID 13 (I): H 9.527 9.527 9.055 0.472 RESID 14 (K): N 126.574 126.574 126.296 0.278 RESID 14 (K): HA 4.777 4.777 4.620 0.157 RESID 14 (K): CA 53.843 53.843 53.869 -0.026 RESID 14 (K): CB 35.500 35.500 34.391 1.109 RESID 14 (K): H 8.684 8.684 8.766 -0.082 RESID 15 (T): N 113.811 113.811 117.130 -3.319 RESID 15 (T): HA 4.130 4.130 4.330 -0.200 RESID 15 (T): CA 59.806 59.806 60.520 -0.714 RESID 15 (T): CB 69.319 69.319 69.767 -0.449 RESID 15 (T): H 8.343 8.343 8.310 0.033 RESID 16 (F): N 122.611 122.611 123.933 -1.322 RESID 16 (F): HA 5.275 5.275 4.795 0.479 RESID 16 (F): CA 53.290 53.290 54.791 -1.501 RESID 16 (F): CB 36.370 36.370 36.756 -0.386 RESID 16 (F): H 8.315 8.315 8.941 -0.626 RESID 17 (D): N 120.182 120.182 123.224 -3.042 RESID 17 (D): HA 3.762 3.762 4.568 -0.806 RESID 17 (D): CA 57.958 57.958 57.611 0.347 RESID 17 (D): CB 38.949 38.949 40.968 -2.019 RESID 17 (D): H 9.106 9.106 8.170 0.936 RESID 18 (D): N 111.686 111.686 118.523 -6.837 RESID 18 (D): HA 4.375 4.375 4.514 -0.139 RESID 18 (D): CA 55.023 55.023 56.710 -1.687 RESID 18 (D): CB 39.763 39.763 40.633 -0.870 RESID 18 (D): H 8.584 8.584 8.752 -0.168 RESID 19 (K): N 118.003 118.003 116.687 1.316 RESID 19 (K): HA 4.436 4.436 4.381 0.055 RESID 19 (K): CA 55.387 55.387 56.481 -1.094 RESID 19 (K): CB 33.867 33.867 33.499 0.368 RESID 19 (K): H 7.333 7.333 7.966 -0.633 RESID 20 (A): N 123.657 123.657 121.841 1.816 RESID 20 (A): HA 4.618 4.618 5.190 -0.572 RESID 20 (A): CA 50.117 50.117 50.749 -0.632 RESID 20 (A): CB 18.235 18.235 18.931 -0.696 RESID 20 (A): H 7.560 7.560 8.249 -0.689 RESID 21 (P): HA 4.424 4.424 4.282 0.142 RESID 21 (P): CA 66.277 66.277 65.658 0.619 RESID 21 (P): CB 31.508 31.508 31.779 -0.271 RESID 22 (E): N 122.557 122.557 118.731 3.826 RESID 22 (E): HA 4.012 4.012 4.147 -0.135 RESID 22 (E): CA 59.624 59.624 59.120 0.504 RESID 22 (E): CB 28.480 28.480 29.027 -0.547 RESID 22 (E): H 9.855 9.855 8.275 1.580 RESID 23 (T): N 122.201 122.201 118.121 4.080 RESID 23 (T): HA 3.584 3.584 4.034 -0.450 RESID 23 (T): CA 66.554 66.554 67.044 -0.490 RESID 23 (T): CB 67.614 67.614 68.970 -1.356 RESID 23 (T): H 9.390 9.390 8.716 0.674 RESID 24 (V): N 125.111 125.111 121.677 3.434 RESID 24 (V): HA 3.485 3.485 3.868 -0.383 RESID 24 (V): CA 68.307 68.307 66.830 1.477 RESID 24 (V): CB 30.889 30.889 31.415 -0.526 RESID 24 (V): H 9.359 9.359 8.479 0.880 RESID 25 (K): N 121.050 121.050 120.553 0.497 RESID 25 (K): HA 3.868 3.868 3.939 -0.071 RESID 25 (K): CA 60.239 60.239 59.663 0.575 RESID 25 (K): CB 31.697 31.697 31.937 -0.240 RESID 25 (K): H 7.686 7.686 8.594 -0.908 RESID 26 (N): N 116.337 116.337 117.332 -0.995 RESID 26 (N): HA 4.056 4.056 4.425 -0.369 RESID 26 (N): CA 56.559 56.559 55.827 0.732 RESID 26 (N): CB 40.692 40.692 38.291 2.401 RESID 26 (N): H 7.535 7.535 7.609 -0.074 RESID 27 (F): N 119.858 119.858 121.873 -2.015 RESID 27 (F): HA 4.539 4.539 4.472 0.067 RESID 27 (F): CA 60.933 60.933 61.441 -0.508 RESID 27 (F): CB 39.831 39.831 39.031 0.800 RESID 27 (F): H 7.867 7.867 7.852 0.015 RESID 28 (L): N 120.761 120.761 119.692 1.069 RESID 28 (L): HA 3.743 3.743 3.735 0.008 RESID 28 (L): CA 57.868 57.868 58.104 -0.236 RESID 28 (L): CB 41.254 41.254 41.381 -0.127 RESID 28 (L): H 9.377 9.377 8.646 0.731 RESID 29 (D): N 121.607 121.607 119.052 2.555 RESID 29 (D): HA 4.295 4.295 4.342 -0.047 RESID 29 (D): CA 57.829 57.829 57.429 0.400 RESID 29 (D): CB 39.026 39.026 40.419 -1.393 RESID 29 (D): H 8.374 8.374 8.496 -0.122 RESID 30 (Y): N 118.959 118.959 119.958 -0.999 RESID 30 (Y): HA 4.005 4.005 4.290 -0.285 RESID 30 (Y): CA 61.747 61.747 61.580 0.167 RESID 30 (Y): CB 37.739 37.739 38.206 -0.467 RESID 30 (Y): H 7.287 7.287 7.840 -0.553 RESID 31 (C): N 116.202 116.202 119.131 -2.929 RESID 31 (C): HA 4.034 4.034 4.270 -0.236 RESID 31 (C): CA 64.403 64.403 63.755 0.647 RESID 31 (C): CB 27.221 27.221 27.488 -0.267 RESID 31 (C): H 8.336 8.336 8.179 0.157 RESID 32 (R): N 121.949 121.949 120.524 1.425 RESID 32 (R): HA 3.862 3.862 4.037 -0.175 RESID 32 (R): CA 59.719 59.719 58.926 0.793 RESID 32 (R): CB 30.374 30.374 30.234 0.140 RESID 32 (R): H 9.077 9.077 8.343 0.734 RESID 33 (E): N 116.667 116.667 116.568 0.099 RESID 33 (E): HA 4.187 4.187 4.352 -0.165 RESID 33 (E): CA 56.448 56.448 56.472 -0.024 RESID 33 (E): CB 29.258 29.258 29.998 -0.740 RESID 33 (E): H 7.920 7.920 7.739 0.181 RESID 34 (G): N 107.273 107.273 106.511 0.762 RESID 34 (G): CA 45.398 45.398 45.207 0.191 RESID 34 (G): H 7.533 7.533 7.609 -0.076 RESID 35 (F): N 122.134 122.134 121.612 0.522 RESID 35 (F): HA 3.665 3.665 4.292 -0.627 RESID 35 (F): CA 61.605 61.605 59.938 1.667 RESID 35 (F): CB 40.070 40.070 39.380 0.690 RESID 35 (F): H 8.129 8.129 8.512 -0.383 RESID 36 (Y): N 111.250 111.250 115.790 -4.540 RESID 36 (Y): HA 4.324 4.324 4.424 -0.100 RESID 36 (Y): CA 57.678 57.678 59.709 -2.031 RESID 36 (Y): CB 37.460 37.460 38.322 -0.862 RESID 36 (Y): H 7.355 7.355 8.499 -1.144 RESID 37 (N): N 121.890 121.890 118.147 3.743 RESID 37 (N): HA 3.825 3.825 4.674 -0.849 RESID 37 (N): CA 54.179 54.179 55.080 -0.901 RESID 37 (N): CB 35.855 35.855 38.690 -2.835 RESID 37 (N): H 7.106 7.106 7.791 -0.685 RESID 38 (N): N 121.572 121.572 116.689 4.883 RESID 38 (N): HA 4.048 4.048 5.095 -1.047 RESID 38 (N): CA 54.720 54.720 52.325 2.394 RESID 38 (N): CB 38.538 38.538 39.190 -0.652 RESID 38 (N): H 9.235 9.235 7.961 1.274 RESID 39 (T): N 104.540 104.540 111.971 -7.431 RESID 39 (T): HA 5.006 5.006 5.423 -0.417 RESID 39 (T): CA 59.979 59.979 59.709 0.270 RESID 39 (T): CB 72.789 72.789 71.693 1.096 RESID 39 (T): H 7.328 7.328 7.559 -0.231 RESID 40 (I): N 108.904 108.904 114.338 -5.434 RESID 40 (I): HA 5.669 5.669 5.214 0.455 RESID 40 (I): CA 58.800 58.800 58.528 0.272 RESID 40 (I): CB 39.724 39.724 42.222 -2.498 RESID 40 (I): H 7.943 7.943 8.132 -0.189 RESID 41 (F): N 122.068 122.068 121.210 0.858 RESID 41 (F): HA 4.960 4.960 4.849 0.111 RESID 41 (F): CA 58.817 58.817 57.728 1.089 RESID 41 (F): CB 37.410 37.410 39.440 -2.030 RESID 41 (F): H 8.289 8.289 8.465 -0.176 RESID 42 (H): N 121.477 121.477 119.477 2.000 RESID 42 (H): HA 4.276 4.276 4.695 -0.419 RESID 42 (H): CA 56.598 56.598 55.058 1.540 RESID 42 (H): CB 31.663 31.663 31.234 0.429 RESID 42 (H): H 7.862 7.862 8.109 -0.247 RESID 43 (R): N 123.403 123.403 120.048 3.355 RESID 43 (R): HA 4.616 4.616 4.770 -0.154 RESID 43 (R): CA 55.318 55.318 55.264 0.054 RESID 43 (R): CB 32.275 32.275 32.880 -0.605 RESID 43 (R): H 6.933 6.933 7.309 -0.377 RESID 44 (V): N 129.359 129.359 125.283 4.076 RESID 44 (V): HA 4.140 4.140 4.666 -0.526 RESID 44 (V): CA 62.374 62.374 59.802 2.572 RESID 44 (V): CB 35.191 35.191 35.813 -0.622 RESID 44 (V): H 9.023 9.023 8.803 0.220 RESID 45 (I): N 126.532 126.532 126.334 0.198 RESID 45 (I): HA 4.236 4.236 4.384 -0.148 RESID 45 (I): CA 60.464 60.464 60.030 0.434 RESID 45 (I): CB 39.950 39.950 41.770 -1.820 RESID 45 (I): H 8.243 8.243 7.999 0.244 RESID 46 (N): N 128.015 128.015 127.640 0.375 RESID 46 (N): HA 4.161 4.161 4.629 -0.468 RESID 46 (N): CA 54.341 54.341 54.542 -0.201 RESID 46 (N): CB 36.674 36.674 38.486 -1.812 RESID 46 (N): H 9.127 9.127 8.794 0.333 RESID 47 (G): N 110.314 110.314 108.573 1.741 RESID 47 (G): CA 45.630 45.630 45.512 0.118 RESID 47 (G): H 7.542 7.542 8.908 -1.366 RESID 48 (F): N 116.701 116.701 118.942 -2.241 RESID 48 (F): HA 5.142 5.142 4.834 0.308 RESID 48 (F): CA 57.500 57.500 56.256 1.244 RESID 48 (F): CB 38.328 38.328 41.002 -2.674 RESID 48 (F): H 7.800 7.800 7.677 0.123 RESID 49 (M): N 117.710 117.710 117.198 0.512 RESID 49 (M): HA 5.027 5.027 4.499 0.528 RESID 49 (M): CA 55.009 55.009 53.343 1.666 RESID 49 (M): CB 35.120 35.120 33.047 2.073 RESID 49 (M): H 8.363 8.363 6.824 1.539 RESID 50 (I): N 110.774 110.774 112.393 -1.619 RESID 50 (I): HA 4.867 4.867 4.938 -0.071 RESID 50 (I): CA 59.735 59.735 59.258 0.477 RESID 50 (I): CB 40.261 40.261 41.479 -1.218 RESID 50 (I): H 7.749 7.749 7.832 -0.083 RESID 51 (Q): N 127.997 127.997 124.238 3.759 RESID 51 (Q): HA 5.201 5.201 5.071 0.130 RESID 51 (Q): CA 54.052 54.052 53.649 0.403 RESID 51 (Q): CB 31.684 31.684 33.128 -1.444 RESID 51 (Q): H 9.198 9.198 8.729 0.469 RESID 52 (G): N 111.413 111.413 108.248 3.165 RESID 52 (G): CA 45.293 45.293 44.394 0.899 RESID 52 (G): H 8.037 8.037 8.466 -0.429 RESID 53 (G): N 106.177 106.177 106.021 0.156 RESID 53 (G): CA 46.077 46.077 46.291 -0.214 RESID 53 (G): H 8.334 8.334 8.339 -0.005 RESID 54 (G): N 129.939 129.939 106.545 23.394 RESID 54 (G): CA 44.412 44.412 44.058 0.354 RESID 54 (G): H 9.068 9.068 8.460 0.608 RESID 55 (F): N 121.195 121.195 116.545 4.650 RESID 55 (F): HA 4.887 4.887 4.960 -0.073 RESID 55 (F): CA 56.698 56.698 56.223 0.475 RESID 55 (F): CB 41.846 41.846 42.717 -0.870 RESID 55 (F): H 9.329 9.329 7.240 2.089 RESID 56 (E): N 120.126 120.126 119.662 0.464 RESID 56 (E): HA 4.848 4.848 5.084 -0.236 RESID 56 (E): CA 54.199 54.199 53.403 0.796 RESID 56 (E): CB 29.452 29.452 30.090 -0.638 RESID 56 (E): H 8.531 8.531 8.132 0.399 RESID 57 (P): HA 3.990 3.990 4.327 -0.337 RESID 57 (P): CA 64.863 64.863 64.531 0.332 RESID 57 (P): CB 30.868 30.868 31.580 -0.712 RESID 58 (G): N 113.477 113.477 105.492 7.985 RESID 58 (G): CA 44.366 44.366 44.170 0.195 RESID 58 (G): H 9.454 9.454 8.031 1.423 RESID 59 (M): N 114.007 114.007 116.977 -2.970 RESID 59 (M): HA 3.946 3.946 3.961 -0.015 RESID 59 (M): CA 54.650 54.650 55.815 -1.165 RESID 59 (M): CB 25.875 25.875 29.072 -3.197 RESID 59 (M): H 8.027 8.027 7.947 0.080 RESID 60 (K): N 120.420 120.420 119.866 0.554 RESID 60 (K): HA 4.466 4.466 4.505 -0.039 RESID 60 (K): CA 54.958 54.958 55.496 -0.538 RESID 60 (K): CB 32.310 32.310 33.100 -0.790 RESID 60 (K): H 6.996 6.996 7.728 -0.732 RESID 61 (Q): N 130.250 130.250 125.807 4.443 RESID 61 (Q): HA 3.386 3.386 4.097 -0.711 RESID 61 (Q): CA 56.779 56.779 56.256 0.523 RESID 61 (Q): CB 28.441 28.441 29.467 -1.026 RESID 61 (Q): H 8.965 8.965 8.698 0.267 RESID 62 (K): N 126.196 126.196 124.827 1.369 RESID 62 (K): HA 4.130 4.130 4.249 -0.119 RESID 62 (K): CA 56.690 56.690 55.882 0.808 RESID 62 (K): CB 32.772 32.772 32.493 0.279 RESID 62 (K): H 7.323 7.323 8.032 -0.709 RESID 63 (A): N 127.588 127.588 125.371 2.217 RESID 63 (A): HA 4.284 4.284 4.416 -0.132 RESID 63 (A): CA 52.645 52.645 51.588 1.057 RESID 63 (A): CB 18.373 18.373 17.345 1.028 RESID 63 (A): H 8.458 8.458 8.696 -0.238 RESID 64 (T): N 111.370 111.370 116.007 -4.637 RESID 64 (T): HA 4.550 4.550 4.292 0.258 RESID 64 (T): CA 60.554 60.554 62.464 -1.910 RESID 64 (T): CB 71.700 71.700 68.592 3.108 RESID 64 (T): H 8.122 8.122 7.855 0.267 RESID 65 (K): N 118.451 118.451 126.705 -8.254 RESID 65 (K): HA 4.419 4.419 4.499 -0.080 RESID 65 (K): CA 55.346 55.346 54.857 0.489 RESID 65 (K): CB 32.482 32.482 34.174 -1.692 RESID 65 (K): H 7.879 7.879 8.192 -0.313 RESID 66 (E): N 118.805 118.805 118.937 -0.132 RESID 66 (E): HA 4.157 4.157 4.150 0.007 RESID 66 (E): CA 55.882 55.882 56.502 -0.620 RESID 66 (E): CB 28.350 28.350 27.774 0.576 RESID 66 (E): H 7.872 7.872 8.739 -0.867 RESID 67 (P): HA 4.854 4.854 4.398 0.456 RESID 67 (P): CA 62.155 62.155 63.416 -1.261 RESID 67 (P): CB 32.690 32.690 31.979 0.711 RESID 68 (I): N 112.686 112.686 120.900 -8.214 RESID 68 (I): HA 4.437 4.437 4.369 0.068 RESID 68 (I): CA 58.971 58.971 59.225 -0.254 RESID 68 (I): CB 41.525 41.525 40.933 0.592 RESID 68 (I): H 8.235 8.235 7.928 0.307 RESID 69 (K): N 121.199 121.199 123.438 -2.239 RESID 69 (K): HA 3.941 3.941 4.593 -0.652 RESID 69 (K): CA 55.060 55.060 55.396 -0.336 RESID 69 (K): CB 32.140 32.140 33.077 -0.937 RESID 69 (K): H 7.849 7.849 8.397 -0.548 RESID 70 (N): N 126.585 126.585 120.029 6.556 RESID 70 (N): HA 4.222 4.222 4.677 -0.455 RESID 70 (N): CA 53.328 53.328 53.690 -0.362 RESID 70 (N): CB 37.137 37.137 38.737 -1.600 RESID 70 (N): H 10.816 10.816 8.832 1.984 RESID 71 (E): N 126.223 126.223 124.733 1.490 RESID 71 (E): HA 4.653 4.653 4.824 -0.171 RESID 71 (E): CA 55.597 55.597 56.638 -1.041 RESID 71 (E): CB 29.780 29.780 29.599 0.182 RESID 71 (E): H 8.202 8.202 8.877 -0.675 RESID 72 (A): N 120.736 120.736 123.216 -2.480 RESID 72 (A): HA 4.232 4.232 4.131 0.101 RESID 72 (A): CA 55.120 55.120 55.041 0.079 RESID 72 (A): CB 18.506 18.506 18.993 -0.487 RESID 72 (A): H 9.149 9.149 8.979 0.170 RESID 73 (N): N 114.744 114.744 116.053 -1.309 RESID 73 (N): HA 3.181 3.181 2.431 0.750 RESID 73 (N): CA 52.331 52.331 53.939 -1.608 RESID 73 (N): CB 34.676 34.676 36.500 -1.824 RESID 73 (N): H 7.892 7.892 8.583 -0.691 RESID 74 (N): N 119.796 119.796 117.421 2.375 RESID 74 (N): HA 4.379 4.379 4.551 -0.172 RESID 74 (N): CA 52.767 52.767 53.857 -1.090 RESID 74 (N): CB 38.415 38.415 38.779 -0.364 RESID 74 (N): H 8.408 8.408 7.327 1.081 RESID 75 (G): N 108.891 108.891 107.496 1.395 RESID 75 (G): CA 45.627 45.627 45.174 0.453 RESID 75 (G): H 7.971 7.971 7.779 0.192 RESID 76 (L): N 120.602 120.602 119.107 1.495 RESID 76 (L): HA 4.311 4.311 4.355 -0.044 RESID 76 (L): CA 54.599 54.599 54.881 -0.282 RESID 76 (L): CB 41.088 41.088 42.899 -1.811 RESID 76 (L): H 7.734 7.734 7.238 0.496 RESID 77 (K): N 121.982 121.982 119.288 2.694 RESID 77 (K): HA 4.450 4.450 4.830 -0.380 RESID 77 (K): CA 55.001 55.001 54.844 0.157 RESID 77 (K): CB 34.700 34.700 35.870 -1.170 RESID 77 (K): H 8.161 8.161 8.250 -0.089 RESID 78 (N): N 124.764 124.764 121.406 3.358 RESID 78 (N): HA 4.667 4.667 5.140 -0.473 RESID 78 (N): CA 54.314 54.314 52.766 1.548 RESID 78 (N): CB 37.130 37.130 40.553 -3.424 RESID 78 (N): H 9.564 9.564 9.280 0.284 RESID 79 (T): N 114.955 114.955 113.881 1.074 RESID 79 (T): HA 4.263 4.263 4.841 -0.578 RESID 79 (T): CA 60.774 60.774 60.395 0.379 RESID 79 (T): CB 70.347 70.347 72.016 -1.669 RESID 79 (T): H 8.190 8.190 8.613 -0.423 RESID 80 (R): N 124.080 124.080 122.327 1.753 RESID 80 (R): HA 3.203 3.203 3.984 -0.781 RESID 80 (R): CA 58.487 58.487 56.946 1.541 RESID 80 (R): CB 28.909 28.909 29.412 -0.503 RESID 80 (R): H 9.203 9.203 9.248 -0.045 RESID 81 (G): N 115.741 115.741 113.877 1.864 RESID 81 (G): CA 45.071 45.071 45.252 -0.181 RESID 81 (G): H 8.976 8.976 9.319 -0.343 RESID 82 (T): N 110.362 110.362 111.168 -0.806 RESID 82 (T): HA 4.623 4.623 4.646 -0.023 RESID 82 (T): CA 61.694 61.694 59.810 1.884 RESID 82 (T): CB 72.230 72.230 71.621 0.609 RESID 82 (T): H 8.070 8.070 7.567 0.503 RESID 83 (L): N 121.341 121.341 122.515 -1.174 RESID 83 (L): HA 5.219 5.219 5.342 -0.123 RESID 83 (L): CA 54.350 54.350 53.990 0.360 RESID 83 (L): CB 43.519 43.519 46.105 -2.586 RESID 83 (L): H 7.918 7.918 8.219 -0.301 RESID 84 (A): N 121.663 121.663 123.550 -1.887 RESID 84 (A): HA 5.517 5.517 5.266 0.251 RESID 84 (A): CA 49.069 49.069 49.684 -0.615 RESID 84 (A): CB 23.985 23.985 22.542 1.443 RESID 84 (A): H 8.053 8.053 8.097 -0.044 RESID 85 (M): N 115.338 115.338 119.012 -3.674 RESID 85 (M): HA 5.241 5.241 4.696 0.545 RESID 85 (M): CA 52.707 52.707 52.903 -0.196 RESID 85 (M): CB 29.801 29.801 32.125 -2.324 RESID 85 (M): H 7.539 7.539 8.309 -0.770 RESID 86 (A): N 126.558 126.558 126.333 0.225 RESID 86 (A): HA 4.683 4.683 4.996 -0.313 RESID 86 (A): CA 51.207 51.207 51.082 0.125 RESID 86 (A): CB 19.416 19.416 20.397 -0.981 RESID 86 (A): H 8.287 8.287 8.769 -0.482 RESID 87 (R): N 113.623 113.623 121.146 -7.523 RESID 87 (R): HA 4.634 4.634 4.552 0.082 RESID 87 (R): CA 55.768 55.768 56.068 -0.300 RESID 87 (R): CB 29.722 29.722 30.680 -0.958 RESID 87 (R): H 8.031 8.031 8.708 -0.677 RESID 88 (T): N 111.627 111.627 115.719 -4.092 RESID 88 (T): HA 4.624 4.624 4.281 0.343 RESID 88 (T): CA 60.554 60.554 65.370 -4.816 RESID 88 (T): CB 68.430 68.430 69.613 -1.183 RESID 88 (T): H 7.892 7.892 8.471 -0.579 RESID 89 (Q): N 117.361 117.361 117.372 -0.011 RESID 89 (Q): HA 3.851 3.851 4.435 -0.584 RESID 89 (Q): CA 58.911 58.911 56.753 2.158 RESID 89 (Q): CB 28.370 28.370 30.027 -1.657 RESID 89 (Q): H 8.188 8.188 8.348 -0.160 RESID 90 (A): N 122.998 122.998 124.370 -1.372 RESID 90 (A): HA 4.345 4.345 4.619 -0.274 RESID 90 (A): CA 49.726 49.726 50.603 -0.877 RESID 90 (A): CB 17.174 17.174 17.942 -0.768 RESID 90 (A): H 7.962 7.962 8.199 -0.237 RESID 91 (P): HA 3.468 3.468 3.957 -0.489 RESID 91 (P): CA 65.437 65.437 64.139 1.298 RESID 91 (P): CB 29.969 29.969 31.502 -1.533 RESID 92 (H): N 118.470 118.470 114.315 4.155 RESID 92 (H): HA 4.824 4.824 4.956 -0.132 RESID 92 (H): CA 54.201 54.201 55.075 -0.874 RESID 92 (H): CB 28.309 28.309 29.091 -0.782 RESID 92 (H): H 7.977 7.977 7.960 0.017 RESID 93 (S): N 108.425 108.425 114.870 -6.445 RESID 93 (S): HA 4.380 4.380 4.652 -0.272 RESID 93 (S): CA 57.696 57.696 57.861 -0.166 RESID 93 (S): CB 65.924 65.924 63.621 2.303 RESID 93 (S): H 6.374 6.374 7.734 -1.360 RESID 94 (A): N 130.109 130.109 126.861 3.248 RESID 94 (A): HA 4.276 4.276 4.896 -0.620 RESID 94 (A): CA 54.173 54.173 51.480 2.693 RESID 94 (A): CB 20.366 20.366 17.704 2.662 RESID 94 (A): H 8.543 8.543 7.521 1.022 RESID 95 (T): N 110.794 110.794 113.626 -2.832 RESID 95 (T): HA 4.722 4.722 4.369 0.353 RESID 95 (T): CA 59.725 59.725 64.759 -5.034 RESID 95 (T): CB 70.157 70.157 69.428 0.729 RESID 95 (T): H 8.925 8.925 7.944 0.981 RESID 96 (A): N 121.615 121.615 121.814 -0.199 RESID 96 (A): HA 4.427 4.427 4.884 -0.457 RESID 96 (A): CA 51.536 51.536 51.644 -0.108 RESID 96 (A): CB 23.216 23.216 20.205 3.011 RESID 96 (A): H 7.954 7.954 8.357 -0.403 RESID 97 (Q): N 115.548 115.548 119.696 -4.148 RESID 97 (Q): HA 4.629 4.629 5.082 -0.454 RESID 97 (Q): CA 57.388 57.388 55.173 2.215 RESID 97 (Q): CB 30.757 30.757 31.039 -0.282 RESID 97 (Q): H 7.866 7.866 8.143 -0.277 RESID 98 (F): N 117.593 117.593 118.818 -1.225 RESID 98 (F): HA 5.788 5.788 5.546 0.242 RESID 98 (F): CA 54.655 54.655 55.643 -0.988 RESID 98 (F): CB 43.225 43.225 42.996 0.229 RESID 98 (F): H 7.623 7.623 8.442 -0.819 RESID 99 (F): N 116.226 116.226 114.712 1.514 RESID 99 (F): HA 5.732 5.732 5.274 0.458 RESID 99 (F): CA 55.049 55.049 55.537 -0.488 RESID 99 (F): CB 44.020 44.020 42.190 1.830 RESID 99 (F): H 9.518 9.518 8.809 0.709 RESID 100 (I): N 117.687 117.687 120.543 -2.856 RESID 100 (I): HA 4.827 4.827 4.888 -0.061 RESID 100 (I): CA 59.349 59.349 60.054 -0.705 RESID 100 (I): CB 39.669 39.669 40.013 -0.344 RESID 100 (I): H 9.136 9.136 9.187 -0.051 RESID 101 (N): N 126.524 126.524 127.497 -0.973 RESID 101 (N): HA 4.459 4.459 4.825 -0.366 RESID 101 (N): CA 55.733 55.733 53.417 2.316 RESID 101 (N): CB 39.926 39.926 38.941 0.985 RESID 101 (N): H 8.877 8.877 9.222 -0.345 RESID 102 (V): N 117.660 117.660 116.749 0.911 RESID 102 (V): HA 4.411 4.411 4.184 0.227 RESID 102 (V): CA 61.907 61.907 62.106 -0.199 RESID 102 (V): CB 30.370 30.370 32.705 -2.335 RESID 102 (V): H 7.700 7.700 8.199 -0.499 RESID 103 (V): N 116.637 116.637 112.947 3.690 RESID 103 (V): HA 4.353 4.353 4.409 -0.056 RESID 103 (V): CA 59.659 59.659 58.782 0.877 RESID 103 (V): CB 35.510 35.510 35.127 0.383 RESID 103 (V): H 7.753 7.753 7.012 0.741 RESID 104 (D): N 118.510 118.510 122.159 -3.649 RESID 104 (D): HA 4.255 4.255 4.685 -0.430 RESID 104 (D): CA 55.500 55.500 54.684 0.816 RESID 104 (D): CB 39.088 39.088 40.944 -1.856 RESID 104 (D): H 8.171 8.171 8.463 -0.292 RESID 105 (N): N 128.132 128.132 123.674 4.458 RESID 105 (N): HA 5.079 5.079 4.836 0.243 RESID 105 (N): CA 51.529 51.529 51.782 -0.253 RESID 105 (N): CB 39.135 39.135 38.810 0.325 RESID 105 (N): H 8.352 8.352 8.083 0.269 RESID 106 (D): N 121.636 121.636 122.443 -0.807 RESID 106 (D): HA 4.271 4.271 4.266 0.005 RESID 106 (D): CA 56.787 56.787 57.513 -0.726 RESID 106 (D): CB 39.805 39.805 40.974 -1.169 RESID 106 (D): H 8.203 8.203 8.754 -0.551 RESID 107 (F): N 114.525 114.525 114.333 0.192 RESID 107 (F): HA 4.498 4.498 4.362 0.136 RESID 107 (F): CA 57.395 57.395 59.037 -1.642 RESID 107 (F): CB 36.780 36.780 38.002 -1.222 RESID 107 (F): H 7.388 7.388 7.717 -0.329 RESID 108 (L): N 121.576 121.576 117.496 4.080 RESID 108 (L): HA 4.466 4.466 4.477 -0.011 RESID 108 (L): CA 54.478 54.478 55.326 -0.848 RESID 108 (L): CB 42.099 42.099 41.548 0.551 RESID 108 (L): H 7.163 7.163 7.262 -0.099 RESID 109 (N): N 116.121 116.121 117.829 -1.708 RESID 109 (N): HA 5.149 5.149 4.900 0.249 RESID 109 (N): CA 52.970 52.970 53.007 -0.036 RESID 109 (N): CB 38.119 38.119 39.058 -0.939 RESID 109 (N): H 7.312 7.312 7.747 -0.435 RESID 110 (F): N 124.182 124.182 120.669 3.513 RESID 110 (F): HA 4.252 4.252 4.684 -0.432 RESID 110 (F): CA 59.055 59.055 59.543 -0.488 RESID 110 (F): CB 39.793 39.793 39.984 -0.192 RESID 110 (F): H 8.825 8.825 8.118 0.707 RESID 111 (S): N 122.136 122.136 120.006 2.130 RESID 111 (S): HA 4.179 4.179 4.310 -0.131 RESID 111 (S): CA 57.521 57.521 57.907 -0.386 RESID 111 (S): CB 64.617 64.617 64.431 0.186 RESID 111 (S): H 9.456 9.456 7.802 1.654 RESID 112 (G): N 110.435 110.435 107.656 2.779 RESID 112 (G): CA 45.378 45.378 44.587 0.791 RESID 112 (G): H 5.514 5.514 6.807 -1.293 RESID 113 (E): N 118.926 118.926 116.823 2.103 RESID 113 (E): HA 2.647 2.647 3.680 -1.033 RESID 113 (E): CA 54.970 54.970 57.506 -2.536 RESID 113 (E): CB 26.663 26.663 28.778 -2.115 RESID 113 (E): H 7.862 7.862 7.931 -0.069 RESID 114 (S): N 119.323 119.323 113.180 6.143 RESID 114 (S): HA 4.625 4.625 4.888 -0.263 RESID 114 (S): CA 56.279 56.279 56.582 -0.303 RESID 114 (S): H 7.621 7.621 7.511 0.110 RESID 115 (L): N 122.373 122.373 127.630 -5.257 RESID 115 (L): HA 4.117 4.117 4.079 0.038 RESID 115 (L): CA 58.960 58.960 57.386 1.574 RESID 115 (L): CB 41.125 41.125 42.086 -0.961 RESID 115 (L): H 8.745 8.745 9.071 -0.326 RESID 116 (Q): N 114.490 114.490 115.157 -0.667 RESID 116 (Q): HA 4.262 4.262 4.369 -0.107 RESID 116 (Q): CA 57.127 57.127 56.494 0.633 RESID 116 (Q): CB 28.197 28.197 28.814 -0.617 RESID 116 (Q): H 8.292 8.292 8.441 -0.149 RESID 117 (G): N 109.729 109.729 107.793 1.936 RESID 117 (G): CA 45.541 45.541 44.769 0.772 RESID 117 (G): H 7.832 7.832 7.957 -0.125 RESID 118 (W): N 123.807 123.807 123.631 0.176 RESID 118 (W): HA 4.314 4.314 4.774 -0.461 RESID 118 (W): CA 62.294 62.294 55.041 7.253 RESID 118 (W): CB 30.167 30.167 28.241 1.926 RESID 118 (W): H 7.801 7.801 7.945 -0.144 RESID 119 (G): N 124.815 124.815 110.423 14.392 RESID 119 (G): CA 45.319 45.319 45.112 0.207 RESID 119 (G): H 7.438 7.438 7.969 -0.531 RESID 120 (Y): N 119.720 119.720 116.886 2.834 RESID 120 (Y): HA 5.202 5.202 5.014 0.188 RESID 120 (Y): CA 57.319 57.319 56.701 0.618 RESID 120 (Y): CB 39.739 39.739 42.297 -2.558 RESID 120 (Y): H 8.281 8.281 7.634 0.647 RESID 121 (C): N 126.117 126.117 122.574 3.543 RESID 121 (C): HA 4.239 4.239 4.830 -0.591 RESID 121 (C): CA 59.697 59.697 57.771 1.926 RESID 121 (C): CB 28.010 28.010 28.397 -0.387 RESID 121 (C): H 9.818 9.818 9.130 0.688 RESID 122 (V): N 106.168 106.168 130.692 -24.524 RESID 122 (V): HA 4.563 4.563 4.248 0.315 RESID 122 (V): CA 62.650 62.650 62.766 -0.116 RESID 122 (V): CB 31.479 31.479 29.704 1.775 RESID 122 (V): H 9.382 9.382 8.948 0.434 RESID 123 (F): N 118.398 118.398 122.496 -4.098 RESID 123 (F): HA 4.861 4.861 4.590 0.271 RESID 123 (F): CA 54.939 54.939 57.876 -2.937 RESID 123 (F): CB 41.640 41.640 39.518 2.122 RESID 123 (F): H 7.842 7.842 8.050 -0.208 RESID 124 (A): N 124.412 124.412 118.463 5.949 RESID 124 (A): HA 3.650 3.650 3.676 -0.026 RESID 124 (A): CA 50.759 50.759 50.578 0.181 RESID 124 (A): CB 22.635 22.635 20.657 1.978 RESID 124 (A): H 7.327 7.327 6.941 0.386 RESID 125 (E): N 115.272 115.272 117.720 -2.448 RESID 125 (E): HA 4.771 4.771 4.670 0.101 RESID 125 (E): CA 54.651 54.651 54.285 0.366 RESID 125 (E): CB 32.770 32.770 33.557 -0.787 RESID 125 (E): H 8.223 8.223 8.218 0.005 RESID 126 (V): N 123.948 123.948 121.234 2.714 RESID 126 (V): HA 3.909 3.909 3.950 -0.041 RESID 126 (V): CA 63.265 63.265 63.776 -0.511 RESID 126 (V): CB 31.810 31.810 32.524 -0.714 RESID 126 (V): H 8.786 8.786 8.238 0.548 RESID 127 (V): N 123.644 123.644 126.830 -3.186 RESID 127 (V): HA 4.350 4.350 4.228 0.122 RESID 127 (V): CA 61.494 61.494 63.758 -2.264 RESID 127 (V): CB 32.482 32.482 33.478 -0.997 RESID 127 (V): H 9.096 9.096 8.911 0.185 RESID 128 (D): N 121.165 121.165 118.961 2.204 RESID 128 (D): HA 4.922 4.922 4.800 0.122 RESID 128 (D): CA 54.401 54.401 53.687 0.714 RESID 128 (D): CB 43.049 43.049 44.422 -1.373 RESID 128 (D): H 7.719 7.719 7.719 -0.000 RESID 129 (G): N 110.821 110.821 108.135 2.686 RESID 129 (G): CA 45.761 45.761 45.563 0.198 RESID 129 (G): H 8.276 8.276 8.926 -0.650 RESID 130 (M): N 122.991 122.991 120.083 2.908 RESID 130 (M): HA 4.468 4.468 4.153 0.315 RESID 130 (M): CA 55.953 55.953 57.940 -1.987 RESID 130 (M): CB 28.771 28.771 31.450 -2.679 RESID 130 (M): H 8.945 8.945 8.442 0.503 RESID 131 (D): N 117.183 117.183 118.513 -1.330 RESID 131 (D): HA 4.245 4.245 4.438 -0.193 RESID 131 (D): CA 56.639 56.639 57.500 -0.861 RESID 131 (D): CB 38.678 38.678 40.319 -1.641 RESID 131 (D): H 8.924 8.924 8.682 0.242 RESID 132 (V): N 124.340 124.340 120.046 4.294 RESID 132 (V): HA 3.439 3.439 3.781 -0.342 RESID 132 (V): CA 66.015 66.015 65.788 0.227 RESID 132 (V): CB 30.781 30.781 31.862 -1.081 RESID 132 (V): H 7.222 7.222 7.746 -0.524 RESID 133 (V): N 121.730 121.730 120.414 1.316 RESID 133 (V): HA 3.018 3.018 3.436 -0.418 RESID 133 (V): CA 67.076 67.076 67.225 -0.150 RESID 133 (V): CB 30.820 30.820 31.415 -0.595 RESID 133 (V): H 7.367 7.367 7.865 -0.498 RESID 134 (D): N 117.555 117.555 118.115 -0.560 RESID 134 (D): HA 4.250 4.250 4.356 -0.106 RESID 134 (D): CA 56.263 56.263 57.053 -0.790 RESID 134 (D): CB 39.812 39.812 41.113 -1.301 RESID 134 (D): H 8.411 8.411 8.240 0.171 RESID 135 (K): N 122.646 122.646 119.054 3.592 RESID 135 (K): HA 4.001 4.001 4.113 -0.112 RESID 135 (K): CA 58.908 58.908 58.050 0.858 RESID 135 (K): CB 32.010 32.010 31.901 0.109 RESID 135 (K): H 7.418 7.418 7.106 0.312 RESID 136 (I): N 121.613 121.613 118.110 3.503 RESID 136 (I): HA 3.062 3.062 3.423 -0.361 RESID 136 (I): CA 65.307 65.307 64.645 0.662 RESID 136 (I): CB 37.299 37.299 37.809 -0.510 RESID 136 (I): H 8.075 8.075 8.277 -0.202 RESID 137 (K): N 113.499 113.499 115.779 -2.280 RESID 137 (K): HA 3.744 3.744 4.176 -0.432 RESID 137 (K): CA 57.888 57.888 57.215 0.673 RESID 137 (K): CB 31.355 31.355 32.440 -1.085 RESID 137 (K): H 7.976 7.976 7.433 0.543 RESID 138 (G): N 104.829 104.829 106.228 -1.399 RESID 138 (G): CA 44.181 44.181 44.975 -0.794 RESID 138 (G): H 6.858 6.858 7.543 -0.685 RESID 139 (V): N 116.189 116.189 118.611 -2.422 RESID 139 (V): HA 4.083 4.083 3.854 0.229 RESID 139 (V): CA 61.744 61.744 64.496 -2.752 RESID 139 (V): CB 32.850 32.850 31.659 1.191 RESID 139 (V): H 7.220 7.220 7.692 -0.472 RESID 140 (A): N 123.097 123.097 120.009 3.088 RESID 140 (A): HA 4.282 4.282 4.551 -0.269 RESID 140 (A): CA 52.850 52.850 52.219 0.631 RESID 140 (A): CB 18.372 18.372 20.140 -1.768 RESID 140 (A): H 8.262 8.262 7.812 0.450 RESID 141 (T): N 113.326 113.326 113.085 0.241 RESID 141 (T): HA 4.925 4.925 5.109 -0.184 RESID 141 (T): CA 59.382 59.382 59.588 -0.206 RESID 141 (T): CB 73.286 73.286 71.671 1.615 RESID 141 (T): H 8.278 8.278 8.089 0.189 RESID 142 (G): N 107.299 107.299 111.169 -3.870 RESID 142 (G): CA 45.172 45.172 45.746 -0.574 RESID 142 (G): H 8.484 8.484 8.605 -0.121 RESID 143 (R): N 120.230 120.230 120.139 0.091 RESID 143 (R): HA 4.797 4.797 4.271 0.526 RESID 143 (R): CA 55.200 55.200 56.325 -1.125 RESID 143 (R): CB 31.351 31.351 30.868 0.483 RESID 143 (R): H 8.185 8.185 8.165 0.020 RESID 144 (S): N 119.429 119.429 116.893 2.536 RESID 144 (S): HA 4.466 4.466 4.735 -0.269 RESID 144 (S): CA 56.856 56.856 56.574 0.282 RESID 144 (S): CB 63.174 63.174 64.604 -1.430 RESID 144 (S): H 8.427 8.427 8.406 0.021 RESID 145 (G): N 117.736 117.736 110.800 6.936 RESID 145 (G): CA 46.686 46.686 46.857 -0.171 RESID 145 (G): H 8.902 8.902 8.873 0.029 RESID 146 (M): N 125.723 125.723 117.786 7.937 RESID 146 (M): HA 4.315 4.315 4.429 -0.114 RESID 146 (M): CA 55.431 55.431 55.255 0.176 RESID 146 (M): H 8.827 8.827 7.930 0.897 RESID 147 (H): N 121.581 121.581 116.943 4.638 RESID 147 (H): HA 4.424 4.424 4.871 -0.447 RESID 147 (H): CA 56.075 56.075 55.053 1.022 RESID 147 (H): CB 31.593 31.593 31.690 -0.097 RESID 147 (H): H 8.010 8.010 7.878 0.132 RESID 148 (Q): N 121.305 121.305 123.190 -1.885 RESID 148 (Q): HA 4.470 4.470 4.516 -0.046 RESID 148 (Q): CA 54.464 54.464 55.483 -1.019 RESID 148 (Q): CB 31.691 31.691 30.716 0.975 RESID 148 (Q): H 8.681 8.681 8.682 -0.001 RESID 149 (D): N 117.085 117.085 118.144 -1.059 RESID 149 (D): CB 39.479 39.479 39.220 0.259 RESID 149 (D): H 8.635 8.635 8.724 -0.089 RESID 150 (V): N 120.313 120.313 112.494 7.819 RESID 150 (V): HA 4.379 4.379 4.680 -0.301 RESID 150 (V): CA 59.168 59.168 58.210 0.958 RESID 150 (V): CB 33.080 33.080 35.444 -2.364 RESID 150 (V): H 8.470 8.470 7.665 0.805 RESID 151 (P): HA 4.414 4.414 4.740 -0.326 RESID 151 (P): CA 63.936 63.936 62.670 1.266 RESID 151 (P): CB 32.176 32.176 31.987 0.189 RESID 152 (K): N 125.675 125.675 122.372 3.303 RESID 152 (K): HA 3.871 3.871 4.282 -0.411 RESID 152 (K): CA 58.601 58.601 56.750 1.851 RESID 152 (K): CB 31.785 31.785 32.863 -1.078 RESID 152 (K): H 8.169 8.169 8.357 -0.188 RESID 153 (E): N 119.081 119.081 121.575 -2.494 RESID 153 (E): HA 4.395 4.395 4.323 0.072 RESID 153 (E): CA 54.216 54.216 56.229 -2.013 RESID 153 (E): CB 30.738 30.738 30.752 -0.014 RESID 153 (E): H 7.960 7.960 7.838 0.122 RESID 154 (D): N 121.884 121.884 123.326 -1.442 RESID 154 (D): HA 4.232 4.232 4.610 -0.378 RESID 154 (D): CA 56.100 56.100 53.852 2.248 RESID 154 (D): CB 40.540 40.540 40.969 -0.429 RESID 154 (D): H 8.149 8.149 8.653 -0.504 RESID 155 (V): N 129.777 129.777 125.573 4.204 RESID 155 (V): HA 4.439 4.439 4.851 -0.411 RESID 155 (V): CA 62.311 62.311 61.314 0.997 RESID 155 (V): CB 31.469 31.469 31.937 -0.468 RESID 155 (V): H 10.043 10.043 8.663 1.380 RESID 156 (I): N 125.807 125.807 124.164 1.643 RESID 156 (I): HA 4.412 4.412 5.240 -0.828 RESID 156 (I): CA 60.685 60.685 58.798 1.887 RESID 156 (I): CB 42.914 42.914 42.784 0.130 RESID 156 (I): H 8.252 8.252 9.583 -1.331 RESID 157 (I): N 126.581 126.581 126.216 0.365 RESID 157 (I): HA 3.679 3.679 4.343 -0.664 RESID 157 (I): CA 62.505 62.505 61.913 0.592 RESID 157 (I): CB 36.372 36.372 36.643 -0.271 RESID 157 (I): H 9.168 9.168 9.088 0.080 RESID 158 (E): N 130.185 130.185 128.091 2.094 RESID 158 (E): HA 4.040 4.040 4.271 -0.231 RESID 158 (E): CA 58.906 58.906 58.531 0.375 RESID 158 (E): CB 29.998 29.998 30.789 -0.791 RESID 158 (E): H 8.910 8.910 8.828 0.082 RESID 159 (S): N 108.037 108.037 111.498 -3.461 RESID 159 (S): HA 4.399 4.399 4.655 -0.256 RESID 159 (S): CA 57.505 57.505 57.758 -0.253 RESID 159 (S): CB 64.403 64.403 64.595 -0.192 RESID 159 (S): H 7.772 7.772 8.018 -0.246 RESID 160 (V): N 119.790 119.790 120.946 -1.156 RESID 160 (V): HA 5.175 5.175 5.424 -0.249 RESID 160 (V): CA 60.565 60.565 61.031 -0.466 RESID 160 (V): CB 35.015 35.015 36.023 -1.008 RESID 160 (V): H 7.681 7.681 8.561 -0.880 RESID 161 (T): N 122.628 122.628 122.023 0.605 RESID 161 (T): HA 4.662 4.662 4.764 -0.102 RESID 161 (T): CA 61.452 61.452 61.169 0.283 RESID 161 (T): CB 70.781 70.781 71.913 -1.132 RESID 161 (T): H 8.817 8.817 9.343 -0.526 RESID 162 (V): N 129.304 129.304 127.403 1.901 RESID 162 (V): HA 4.487 4.487 4.349 0.138 RESID 162 (V): CA 61.757 61.757 62.438 -0.681 RESID 162 (V): CB 32.482 32.482 32.226 0.256 RESID 162 (V): H 9.075 9.075 8.598 0.477 RESID 163 (S): N 123.979 123.979 123.838 0.141 RESID 163 (S): HA 4.601 4.601 4.738 -0.137 RESID 163 (S): CA 57.521 57.521 56.669 0.852 RESID 163 (S): CB 64.409 64.409 64.738 -0.329 RESID 163 (S): H 8.727 8.727 8.783 -0.056 N HA C CA CB H RESID 3 (T): -2.101 0.146 ----- -0.328 0.756 -0.192 RESID 4 (F): -0.665 -0.133 ----- -1.324 -1.356 0.287 RESID 5 (H): 1.756 0.245 ----- -0.733 -3.387 -0.592 RESID 6 (T): -1.238 0.924 ----- 1.140 1.185 -0.411 RESID 7 (N): -4.339 0.030 ----- -0.456 -2.571 0.242 RESID 8 (H): 1.720 -0.291 ----- -0.070 1.226 1.057 RESID 9 (G): 1.948 ----- ----- -0.924 ----- -0.290 RESID 10 (D): 2.498 0.272 ----- -0.089 -0.495 0.383 RESID 11 (I): -2.271 -0.214 ----- 1.014 -0.443 -0.159 RESID 12 (V): 4.065 -0.157 ----- 1.344 -2.200 -0.148 RESID 13 (I): 1.116 -0.076 ----- 0.310 -0.095 0.472 RESID 14 (K): 0.278 0.157 ----- -0.026 1.109 -0.082 RESID 15 (T): -3.319 -0.200 ----- -0.714 -0.449 0.033 RESID 16 (F): -1.322 0.479 ----- -1.501 -0.386 -0.626 RESID 17 (D): -3.042 -0.806 ----- 0.347 -2.019 0.936 RESID 18 (D): -6.837 -0.139 ----- -1.687 -0.870 -0.168 RESID 19 (K): 1.316 0.055 ----- -1.094 0.368 -0.633 RESID 20 (A): 1.816 -0.572 ----- -0.632 -0.696 -0.689 RESID 21 (P): ----- 0.142 ----- 0.619 -0.271 ----- RESID 22 (E): 3.826 -0.135 ----- 0.504 -0.547 1.580 RESID 23 (T): 4.080 -0.450 ----- -0.490 -1.356 0.674 RESID 24 (V): 3.434 -0.383 ----- 1.477 -0.526 0.880 RESID 25 (K): 0.497 -0.071 ----- 0.575 -0.240 -0.908 RESID 26 (N): -0.995 -0.369 ----- 0.732 2.401 -0.074 RESID 27 (F): -2.015 0.067 ----- -0.508 0.800 0.015 RESID 28 (L): 1.069 0.008 ----- -0.236 -0.127 0.731 RESID 29 (D): 2.555 -0.047 ----- 0.400 -1.393 -0.122 RESID 30 (Y): -0.999 -0.285 ----- 0.167 -0.467 -0.553 RESID 31 (C): -2.929 -0.236 ----- 0.647 -0.267 0.157 RESID 32 (R): 1.425 -0.175 ----- 0.793 0.140 0.734 RESID 33 (E): 0.099 -0.165 ----- -0.024 -0.740 0.181 RESID 34 (G): 0.762 ----- ----- 0.191 ----- -0.076 RESID 35 (F): 0.522 -0.627 ----- 1.667 0.690 -0.383 RESID 36 (Y): -4.540 -0.100 ----- -2.031 -0.862 -1.144 RESID 37 (N): 3.743 -0.849 ----- -0.901 -2.835 -0.685 RESID 38 (N): 4.883 -1.047 ----- 2.394 -0.652 1.274 RESID 39 (T): -7.431 -0.417 ----- 0.270 1.096 -0.231 RESID 40 (I): -5.434 0.455 ----- 0.272 -2.498 -0.189 RESID 41 (F): 0.858 0.111 ----- 1.089 -2.030 -0.176 RESID 42 (H): 2.000 -0.419 ----- 1.540 0.429 -0.247 RESID 43 (R): 3.355 -0.154 ----- 0.054 -0.605 -0.377 RESID 44 (V): 4.076 -0.526 ----- 2.572 -0.622 0.220 RESID 45 (I): 0.198 -0.148 ----- 0.434 -1.820 0.244 RESID 46 (N): 0.375 -0.468 ----- -0.201 -1.812 0.333 RESID 47 (G): 1.741 ----- ----- 0.118 ----- -1.366 RESID 48 (F): -2.241 0.308 ----- 1.244 -2.674 0.123 RESID 49 (M): 0.512 0.528 ----- 1.666 2.073 1.539 RESID 50 (I): -1.619 -0.071 ----- 0.477 -1.218 -0.083 RESID 51 (Q): 3.759 0.130 ----- 0.403 -1.444 0.469 RESID 52 (G): 3.165 ----- ----- 0.899 ----- -0.429 RESID 53 (G): 0.156 ----- ----- -0.214 ----- -0.005 RESID 54 (G): 23.394 ----- ----- 0.354 ----- 0.608 RESID 55 (F): 4.650 -0.073 ----- 0.475 -0.870 2.089 RESID 56 (E): 0.464 -0.236 ----- 0.796 -0.638 0.399 RESID 57 (P): ----- -0.337 ----- 0.332 -0.712 ----- RESID 58 (G): 7.985 ----- ----- 0.195 ----- 1.423 RESID 59 (M): -2.970 -0.015 ----- -1.165 -3.197 0.080 RESID 60 (K): 0.554 -0.039 ----- -0.538 -0.790 -0.732 RESID 61 (Q): 4.443 -0.711 ----- 0.523 -1.026 0.267 RESID 62 (K): 1.369 -0.119 ----- 0.808 0.279 -0.709 RESID 63 (A): 2.217 -0.132 ----- 1.057 1.028 -0.238 RESID 64 (T): -4.637 0.258 ----- -1.910 3.108 0.267 RESID 65 (K): -8.254 -0.080 ----- 0.489 -1.692 -0.313 RESID 66 (E): -0.132 0.007 ----- -0.620 0.576 -0.867 RESID 67 (P): ----- 0.456 ----- -1.261 0.711 ----- RESID 68 (I): -8.214 0.068 ----- -0.254 0.592 0.307 RESID 69 (K): -2.239 -0.652 ----- -0.336 -0.937 -0.548 RESID 70 (N): 6.556 -0.455 ----- -0.362 -1.600 1.984 RESID 71 (E): 1.490 -0.171 ----- -1.041 0.182 -0.675 RESID 72 (A): -2.480 0.101 ----- 0.079 -0.487 0.170 RESID 73 (N): -1.309 0.750 ----- -1.608 -1.824 -0.691 RESID 74 (N): 2.375 -0.172 ----- -1.090 -0.364 1.081 RESID 75 (G): 1.395 ----- ----- 0.453 ----- 0.192 RESID 76 (L): 1.495 -0.044 ----- -0.282 -1.811 0.496 RESID 77 (K): 2.694 -0.380 ----- 0.157 -1.170 -0.089 RESID 78 (N): 3.358 -0.473 ----- 1.548 -3.424 0.284 RESID 79 (T): 1.074 -0.578 ----- 0.379 -1.669 -0.423 RESID 80 (R): 1.753 -0.781 ----- 1.541 -0.503 -0.045 RESID 81 (G): 1.864 ----- ----- -0.181 ----- -0.343 RESID 82 (T): -0.806 -0.023 ----- 1.884 0.609 0.503 RESID 83 (L): -1.174 -0.123 ----- 0.360 -2.586 -0.301 RESID 84 (A): -1.887 0.251 ----- -0.615 1.443 -0.044 RESID 85 (M): -3.674 0.545 ----- -0.196 -2.324 -0.770 RESID 86 (A): 0.225 -0.313 ----- 0.125 -0.981 -0.482 RESID 87 (R): -7.523 0.082 ----- -0.300 -0.958 -0.677 RESID 88 (T): -4.092 0.343 ----- -4.816 -1.183 -0.579 RESID 89 (Q): -0.011 -0.584 ----- 2.158 -1.657 -0.160 RESID 90 (A): -1.372 -0.274 ----- -0.877 -0.768 -0.237 RESID 91 (P): ----- -0.489 ----- 1.298 -1.533 ----- RESID 92 (H): 4.155 -0.132 ----- -0.874 -0.782 0.017 RESID 93 (S): -6.445 -0.272 ----- -0.166 2.303 -1.360 RESID 94 (A): 3.248 -0.620 ----- 2.693 2.662 1.022 RESID 95 (T): -2.832 0.353 ----- -5.034 0.729 0.981 RESID 96 (A): -0.199 -0.457 ----- -0.108 3.011 -0.403 RESID 97 (Q): -4.148 -0.454 ----- 2.215 -0.282 -0.277 RESID 98 (F): -1.225 0.242 ----- -0.988 0.229 -0.819 RESID 99 (F): 1.514 0.458 ----- -0.488 1.830 0.709 RESID 100 (I): -2.856 -0.061 ----- -0.705 -0.344 -0.051 RESID 101 (N): -0.973 -0.366 ----- 2.316 0.985 -0.345 RESID 102 (V): 0.911 0.227 ----- -0.199 -2.335 -0.499 RESID 103 (V): 3.690 -0.056 ----- 0.877 0.383 0.741 RESID 104 (D): -3.649 -0.430 ----- 0.816 -1.856 -0.292 RESID 105 (N): 4.458 0.243 ----- -0.253 0.325 0.269 RESID 106 (D): -0.807 0.005 ----- -0.726 -1.169 -0.551 RESID 107 (F): 0.192 0.136 ----- -1.642 -1.222 -0.329 RESID 108 (L): 4.080 -0.011 ----- -0.848 0.551 -0.099 RESID 109 (N): -1.708 0.249 ----- -0.036 -0.939 -0.435 RESID 110 (F): 3.513 -0.432 ----- -0.488 -0.192 0.707 RESID 111 (S): 2.130 -0.131 ----- -0.386 0.186 1.654 RESID 112 (G): 2.779 ----- ----- 0.791 ----- -1.293 RESID 113 (E): 2.103 -1.033 ----- -2.536 -2.115 -0.069 RESID 114 (S): 6.143 -0.263 ----- -0.303 ----- 0.110 RESID 115 (L): -5.257 0.038 ----- 1.574 -0.961 -0.326 RESID 116 (Q): -0.667 -0.107 ----- 0.633 -0.617 -0.149 RESID 117 (G): 1.936 ----- ----- 0.772 ----- -0.125 RESID 118 (W): 0.176 -0.461 ----- 7.253 1.926 -0.144 RESID 119 (G): 14.392 ----- ----- 0.207 ----- -0.531 RESID 120 (Y): 2.834 0.188 ----- 0.618 -2.558 0.647 RESID 121 (C): 3.543 -0.591 ----- 1.926 -0.387 0.688 RESID 122 (V): -24.524 0.315 ----- -0.116 1.775 0.434 RESID 123 (F): -4.098 0.271 ----- -2.937 2.122 -0.208 RESID 124 (A): 5.949 -0.026 ----- 0.181 1.978 0.386 RESID 125 (E): -2.448 0.101 ----- 0.366 -0.787 0.005 RESID 126 (V): 2.714 -0.041 ----- -0.511 -0.714 0.548 RESID 127 (V): -3.186 0.122 ----- -2.264 -0.997 0.185 RESID 128 (D): 2.204 0.122 ----- 0.714 -1.373 -0.000 RESID 129 (G): 2.686 ----- ----- 0.198 ----- -0.650 RESID 130 (M): 2.908 0.315 ----- -1.987 -2.679 0.503 RESID 131 (D): -1.330 -0.193 ----- -0.861 -1.641 0.242 RESID 132 (V): 4.294 -0.342 ----- 0.227 -1.081 -0.524 RESID 133 (V): 1.316 -0.418 ----- -0.150 -0.595 -0.498 RESID 134 (D): -0.560 -0.106 ----- -0.790 -1.301 0.171 RESID 135 (K): 3.592 -0.112 ----- 0.858 0.109 0.312 RESID 136 (I): 3.503 -0.361 ----- 0.662 -0.510 -0.202 RESID 137 (K): -2.280 -0.432 ----- 0.673 -1.085 0.543 RESID 138 (G): -1.399 ----- ----- -0.794 ----- -0.685 RESID 139 (V): -2.422 0.229 ----- -2.752 1.191 -0.472 RESID 140 (A): 3.088 -0.269 ----- 0.631 -1.768 0.450 RESID 141 (T): 0.241 -0.184 ----- -0.206 1.615 0.189 RESID 142 (G): -3.870 ----- ----- -0.574 ----- -0.121 RESID 143 (R): 0.091 0.526 ----- -1.125 0.483 0.020 RESID 144 (S): 2.536 -0.269 ----- 0.282 -1.430 0.021 RESID 145 (G): 6.936 ----- ----- -0.171 ----- 0.029 RESID 146 (M): 7.937 -0.114 ----- 0.176 ----- 0.897 RESID 147 (H): 4.638 -0.447 ----- 1.022 -0.097 0.132 RESID 148 (Q): -1.885 -0.046 ----- -1.019 0.975 -0.001 RESID 149 (D): -1.059 ----- ----- ----- 0.259 -0.089 RESID 150 (V): 7.819 -0.301 ----- 0.958 -2.364 0.805 RESID 151 (P): ----- -0.326 ----- 1.266 0.189 ----- RESID 152 (K): 3.303 -0.411 ----- 1.851 -1.078 -0.188 RESID 153 (E): -2.494 0.072 ----- -2.013 -0.014 0.122 RESID 154 (D): -1.442 -0.378 ----- 2.248 -0.429 -0.504 RESID 155 (V): 4.204 -0.411 ----- 0.997 -0.468 1.380 RESID 156 (I): 1.643 -0.828 ----- 1.887 0.130 -1.331 RESID 157 (I): 0.365 -0.664 ----- 0.592 -0.271 0.080 RESID 158 (E): 2.094 -0.231 ----- 0.375 -0.791 0.082 RESID 159 (S): -3.461 -0.256 ----- -0.253 -0.192 -0.246 RESID 160 (V): -1.156 -0.249 ----- -0.466 -1.008 -0.880 RESID 161 (T): 0.605 -0.102 ----- 0.283 -1.132 -0.526 RESID 162 (V): 1.901 0.138 ----- -0.681 0.256 0.477 RESID 163 (S): 0.141 -0.137 ----- 0.852 -0.329 -0.056 DATA CS_STAT_INFO N RMS: 4.364 ppm Count: 157 Average Difference: -0.521 +/- 4.347 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 161 Average Difference: 0.112 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 161 Average Difference: -0.082 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 144 Average Difference: 0.463 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 157 Average Difference: -0.020 +/- 0.624 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 124.746 -0.970 RESID 2 (V): HA 4.775 4.775 4.788 -0.013 RESID 2 (V): CA 61.024 61.024 60.887 0.137 RESID 2 (V): CB 35.131 35.131 34.563 0.568 RESID 2 (V): H 8.961 8.961 8.977 -0.016 RESID 3 (T): N 121.749 121.749 124.173 -2.424 RESID 3 (T): HA 5.053 5.053 4.879 0.174 RESID 3 (T): CA 61.176 61.176 61.867 -0.691 RESID 3 (T): CB 70.356 70.356 69.793 0.563 RESID 3 (T): H 8.912 8.912 9.089 -0.177 RESID 4 (F): N 125.726 125.726 126.525 -0.799 RESID 4 (F): HA 4.795 4.795 5.068 -0.273 RESID 4 (F): CA 54.011 54.011 54.741 -0.730 RESID 4 (F): CB 38.721 38.721 40.193 -1.472 RESID 4 (F): H 9.442 9.442 9.165 0.277 RESID 5 (H): N 125.337 125.337 124.471 0.866 RESID 5 (H): HA 5.349 5.349 5.050 0.299 RESID 5 (H): CA 54.308 54.308 55.070 -0.762 RESID 5 (H): CB 26.517 26.517 29.845 -3.328 RESID 5 (H): H 8.897 8.897 9.499 -0.602 RESID 6 (T): N 115.752 115.752 116.868 -1.116 RESID 6 (T): HA 6.126 6.126 5.067 1.059 RESID 6 (T): CA 60.220 60.220 59.237 0.983 RESID 6 (T): CB 72.515 72.515 71.434 1.081 RESID 6 (T): H 7.881 7.881 8.233 -0.352 RESID 7 (N): N 119.451 119.451 124.134 -4.683 RESID 7 (N): HA 4.575 4.575 4.555 0.020 RESID 7 (N): CA 54.493 54.493 55.033 -0.540 RESID 7 (N): CB 35.334 35.334 38.046 -2.712 RESID 7 (N): H 9.334 9.334 9.022 0.312 RESID 8 (H): N 118.490 118.490 116.822 1.668 RESID 8 (H): HA 4.491 4.491 4.780 -0.289 RESID 8 (H): CA 56.790 56.790 56.893 -0.103 RESID 8 (H): CB 32.634 32.634 31.402 1.232 RESID 8 (H): H 8.663 8.663 7.596 1.067 RESID 9 (G): N 108.550 108.550 106.505 2.045 RESID 9 (G): CA 43.600 43.600 44.542 -0.942 RESID 9 (G): H 7.320 7.320 7.613 -0.293 RESID 10 (D): N 123.900 123.900 121.518 2.382 RESID 10 (D): HA 5.620 5.620 5.242 0.378 RESID 10 (D): CA 54.310 54.310 54.701 -0.391 RESID 10 (D): CB 41.500 41.500 41.895 -0.395 RESID 10 (D): H 8.857 8.857 8.498 0.359 RESID 11 (I): N 121.150 121.150 123.289 -2.139 RESID 11 (I): HA 4.336 4.336 4.598 -0.262 RESID 11 (I): CA 61.276 61.276 60.137 1.139 RESID 11 (I): CB 41.659 41.659 42.212 -0.553 RESID 11 (I): H 8.638 8.638 8.834 -0.196 RESID 12 (V): N 129.487 129.487 124.886 4.601 RESID 12 (V): HA 4.531 4.531 4.734 -0.203 RESID 12 (V): CA 62.310 62.310 60.589 1.721 RESID 12 (V): CB 32.242 32.242 34.515 -2.273 RESID 12 (V): H 8.771 8.771 8.925 -0.154 RESID 13 (I): N 127.702 127.702 126.453 1.249 RESID 13 (I): HA 4.670 4.670 4.716 -0.046 RESID 13 (I): CA 59.738 59.738 59.751 -0.013 RESID 13 (I): CB 41.559 41.559 41.640 -0.081 RESID 13 (I): H 9.527 9.527 9.071 0.456 RESID 14 (K): N 126.574 126.574 126.785 -0.211 RESID 14 (K): HA 4.777 4.777 4.532 0.245 RESID 14 (K): CA 53.843 53.843 54.525 -0.682 RESID 14 (K): CB 35.500 35.500 35.014 0.486 RESID 14 (K): H 8.684 8.684 8.744 -0.060 RESID 15 (T): N 113.811 113.811 117.650 -3.839 RESID 15 (T): HA 4.130 4.130 4.129 0.001 RESID 15 (T): CA 59.806 59.806 60.970 -1.164 RESID 15 (T): CB 69.319 69.319 69.576 -0.257 RESID 15 (T): H 8.343 8.343 8.399 -0.056 RESID 16 (F): N 122.611 122.611 123.963 -1.352 RESID 16 (F): HA 5.275 5.275 4.738 0.537 RESID 16 (F): CA 53.290 53.290 54.644 -1.354 RESID 16 (F): CB 36.370 36.370 36.961 -0.591 RESID 16 (F): H 8.315 8.315 8.825 -0.510 RESID 17 (D): N 120.182 120.182 123.406 -3.224 RESID 17 (D): HA 3.762 3.762 4.519 -0.757 RESID 17 (D): CA 57.958 57.958 57.605 0.353 RESID 17 (D): CB 38.949 38.949 40.860 -1.911 RESID 17 (D): H 9.106 9.106 8.128 0.978 RESID 18 (D): N 111.686 111.686 117.378 -5.692 RESID 18 (D): HA 4.375 4.375 4.601 -0.226 RESID 18 (D): CA 55.023 55.023 55.973 -0.950 RESID 18 (D): CB 39.763 39.763 40.900 -1.137 RESID 18 (D): H 8.584 8.584 8.791 -0.207 RESID 19 (K): N 118.003 118.003 116.677 1.326 RESID 19 (K): HA 4.436 4.436 4.482 -0.046 RESID 19 (K): CA 55.387 55.387 55.376 0.011 RESID 19 (K): CB 33.867 33.867 33.920 -0.053 RESID 19 (K): H 7.333 7.333 7.633 -0.300 RESID 20 (A): N 123.657 123.657 121.577 2.080 RESID 20 (A): HA 4.618 4.618 5.030 -0.412 RESID 20 (A): CA 50.117 50.117 51.084 -0.967 RESID 20 (A): CB 18.235 18.235 18.831 -0.596 RESID 20 (A): H 7.560 7.560 8.292 -0.732 RESID 21 (P): HA 4.424 4.424 4.270 0.154 RESID 21 (P): CA 66.277 66.277 65.542 0.735 RESID 21 (P): CB 31.508 31.508 31.769 -0.261 RESID 22 (E): N 122.557 122.557 117.370 5.187 RESID 22 (E): HA 4.012 4.012 4.157 -0.145 RESID 22 (E): CA 59.624 59.624 59.762 -0.138 RESID 22 (E): CB 28.480 28.480 28.407 0.073 RESID 22 (E): H 9.855 9.855 8.952 0.903 RESID 23 (T): N 122.201 122.201 117.394 4.807 RESID 23 (T): HA 3.584 3.584 4.122 -0.537 RESID 23 (T): CA 66.554 66.554 66.923 -0.369 RESID 23 (T): CB 67.614 67.614 68.621 -1.007 RESID 23 (T): H 9.390 9.390 7.473 1.917 RESID 24 (V): N 125.111 125.111 122.315 2.796 RESID 24 (V): HA 3.485 3.485 3.708 -0.223 RESID 24 (V): CA 68.307 68.307 67.183 1.124 RESID 24 (V): CB 30.889 30.889 31.677 -0.788 RESID 24 (V): H 9.359 9.359 8.628 0.731 RESID 25 (K): N 121.050 121.050 119.716 1.334 RESID 25 (K): HA 3.868 3.868 3.993 -0.125 RESID 25 (K): CA 60.239 60.239 59.238 1.001 RESID 25 (K): CB 31.697 31.697 31.921 -0.224 RESID 25 (K): H 7.686 7.686 8.447 -0.761 RESID 26 (N): N 116.337 116.337 117.773 -1.436 RESID 26 (N): HA 4.056 4.056 4.429 -0.373 RESID 26 (N): CA 56.559 56.559 56.319 0.240 RESID 26 (N): CB 40.692 40.692 38.472 2.220 RESID 26 (N): H 7.535 7.535 7.763 -0.228 RESID 27 (F): N 119.858 119.858 121.319 -1.461 RESID 27 (F): HA 4.539 4.539 4.446 0.093 RESID 27 (F): CA 60.933 60.933 61.442 -0.509 RESID 27 (F): CB 39.831 39.831 39.065 0.766 RESID 27 (F): H 7.867 7.867 8.449 -0.582 RESID 28 (L): N 120.761 120.761 119.682 1.079 RESID 28 (L): HA 3.743 3.743 3.757 -0.014 RESID 28 (L): CA 57.868 57.868 58.064 -0.196 RESID 28 (L): CB 41.254 41.254 41.356 -0.102 RESID 28 (L): H 9.377 9.377 8.713 0.664 RESID 29 (D): N 121.607 121.607 119.067 2.540 RESID 29 (D): HA 4.295 4.295 4.332 -0.037 RESID 29 (D): CA 57.829 57.829 57.432 0.397 RESID 29 (D): CB 39.026 39.026 40.342 -1.316 RESID 29 (D): H 8.374 8.374 8.439 -0.065 RESID 30 (Y): N 118.959 118.959 119.769 -0.810 RESID 30 (Y): HA 4.005 4.005 4.340 -0.335 RESID 30 (Y): CA 61.747 61.747 61.752 -0.005 RESID 30 (Y): CB 37.739 37.739 38.376 -0.637 RESID 30 (Y): H 7.287 7.287 7.687 -0.400 RESID 31 (C): N 116.202 116.202 118.583 -2.381 RESID 31 (C): HA 4.034 4.034 4.169 -0.135 RESID 31 (C): CA 64.403 64.403 63.952 0.451 RESID 31 (C): CB 27.221 27.221 27.399 -0.178 RESID 31 (C): H 8.336 8.336 8.200 0.136 RESID 32 (R): N 121.949 121.949 120.845 1.104 RESID 32 (R): HA 3.862 3.862 4.053 -0.191 RESID 32 (R): CA 59.719 59.719 59.109 0.610 RESID 32 (R): CB 30.374 30.374 30.336 0.038 RESID 32 (R): H 9.077 9.077 8.282 0.795 RESID 33 (E): N 116.667 116.667 116.089 0.578 RESID 33 (E): HA 4.187 4.187 4.316 -0.129 RESID 33 (E): CA 56.448 56.448 56.524 -0.076 RESID 33 (E): CB 29.258 29.258 29.661 -0.403 RESID 33 (E): H 7.920 7.920 7.931 -0.011 RESID 34 (G): N 107.273 107.273 106.755 0.518 RESID 34 (G): CA 45.398 45.398 45.215 0.183 RESID 34 (G): H 7.533 7.533 7.736 -0.203 RESID 35 (F): N 122.134 122.134 121.335 0.799 RESID 35 (F): HA 3.665 3.665 4.292 -0.627 RESID 35 (F): CA 61.605 61.605 59.386 2.219 RESID 35 (F): CB 40.070 40.070 39.727 0.343 RESID 35 (F): H 8.129 8.129 8.641 -0.512 RESID 36 (Y): N 111.250 111.250 114.737 -3.487 RESID 36 (Y): HA 4.324 4.324 4.383 -0.059 RESID 36 (Y): CA 57.678 57.678 57.904 -0.226 RESID 36 (Y): CB 37.460 37.460 38.876 -1.415 RESID 36 (Y): H 7.355 7.355 8.340 -0.985 RESID 37 (N): N 121.890 121.890 119.704 2.186 RESID 37 (N): HA 3.825 3.825 4.563 -0.738 RESID 37 (N): CA 54.179 54.179 54.266 -0.087 RESID 37 (N): CB 35.855 35.855 38.667 -2.812 RESID 37 (N): H 7.106 7.106 7.468 -0.362 RESID 38 (N): N 121.572 121.572 122.399 -0.827 RESID 38 (N): HA 4.048 4.048 4.459 -0.411 RESID 38 (N): CA 54.720 54.720 54.697 0.023 RESID 38 (N): CB 38.538 38.538 37.744 0.794 RESID 38 (N): H 9.235 9.235 8.629 0.606 RESID 39 (T): N 104.540 104.540 107.383 -2.843 RESID 39 (T): HA 5.006 5.006 5.235 -0.229 RESID 39 (T): CA 59.979 59.979 60.105 -0.126 RESID 39 (T): CB 72.789 72.789 71.319 1.470 RESID 39 (T): H 7.328 7.328 7.414 -0.086 RESID 40 (I): N 108.904 108.904 114.262 -5.358 RESID 40 (I): HA 5.669 5.669 5.071 0.598 RESID 40 (I): CA 58.800 58.800 58.397 0.403 RESID 40 (I): CB 39.724 39.724 41.953 -2.229 RESID 40 (I): H 7.943 7.943 8.423 -0.480 RESID 41 (F): N 122.068 122.068 122.696 -0.628 RESID 41 (F): HA 4.960 4.960 4.647 0.313 RESID 41 (F): CA 58.817 58.817 57.628 1.189 RESID 41 (F): CB 37.410 37.410 37.746 -0.336 RESID 41 (F): H 8.289 8.289 8.457 -0.168 RESID 42 (H): N 121.477 121.477 119.261 2.216 RESID 42 (H): HA 4.276 4.276 4.402 -0.126 RESID 42 (H): CA 56.598 56.598 56.678 -0.080 RESID 42 (H): CB 31.663 31.663 30.506 1.157 RESID 42 (H): H 7.862 7.862 7.815 0.047 RESID 43 (R): N 123.403 123.403 117.603 5.800 RESID 43 (R): HA 4.616 4.616 4.606 0.010 RESID 43 (R): CA 55.318 55.318 55.190 0.128 RESID 43 (R): CB 32.275 32.275 33.622 -1.347 RESID 43 (R): H 6.933 6.933 7.083 -0.150 RESID 44 (V): N 129.359 129.359 124.178 5.181 RESID 44 (V): HA 4.140 4.140 4.526 -0.386 RESID 44 (V): CA 62.374 62.374 60.108 2.266 RESID 44 (V): CB 35.191 35.191 35.023 0.168 RESID 44 (V): H 9.023 9.023 8.431 0.592 RESID 45 (I): N 126.532 126.532 124.275 2.257 RESID 45 (I): HA 4.236 4.236 4.488 -0.252 RESID 45 (I): CA 60.464 60.464 60.110 0.354 RESID 45 (I): CB 39.950 39.950 41.854 -1.904 RESID 45 (I): H 8.243 8.243 8.082 0.161 RESID 46 (N): N 128.015 128.015 126.775 1.240 RESID 46 (N): HA 4.161 4.161 4.586 -0.425 RESID 46 (N): CA 54.341 54.341 54.029 0.312 RESID 46 (N): CB 36.674 36.674 38.609 -1.935 RESID 46 (N): H 9.127 9.127 8.537 0.590 RESID 47 (G): N 110.314 110.314 107.245 3.069 RESID 47 (G): CA 45.630 45.630 45.562 0.068 RESID 47 (G): H 7.542 7.542 8.867 -1.325 RESID 48 (F): N 116.701 116.701 118.155 -1.454 RESID 48 (F): HA 5.142 5.142 4.861 0.281 RESID 48 (F): CA 57.500 57.500 55.983 1.517 RESID 48 (F): CB 38.328 38.328 41.333 -3.005 RESID 48 (F): H 7.800 7.800 7.549 0.251 RESID 49 (M): N 117.710 117.710 117.651 0.059 RESID 49 (M): HA 5.027 5.027 4.507 0.520 RESID 49 (M): CA 55.009 55.009 53.501 1.508 RESID 49 (M): CB 35.120 35.120 33.014 2.106 RESID 49 (M): H 8.363 8.363 6.966 1.397 RESID 50 (I): N 110.774 110.774 112.740 -1.966 RESID 50 (I): HA 4.867 4.867 4.855 0.012 RESID 50 (I): CA 59.735 59.735 59.258 0.477 RESID 50 (I): CB 40.261 40.261 41.200 -0.939 RESID 50 (I): H 7.749 7.749 7.681 0.068 RESID 51 (Q): N 127.997 127.997 124.103 3.894 RESID 51 (Q): HA 5.201 5.201 4.856 0.345 RESID 51 (Q): CA 54.052 54.052 53.880 0.172 RESID 51 (Q): CB 31.684 31.684 32.732 -1.048 RESID 51 (Q): H 9.198 9.198 8.464 0.734 RESID 52 (G): N 111.413 111.413 107.653 3.760 RESID 52 (G): CA 45.293 45.293 44.254 1.039 RESID 52 (G): H 8.037 8.037 8.197 -0.160 RESID 53 (G): N 106.177 106.177 106.234 -0.057 RESID 53 (G): CA 46.077 46.077 46.070 0.007 RESID 53 (G): H 8.334 8.334 8.121 0.213 RESID 54 (G): N 129.939 129.939 106.340 23.599 RESID 54 (G): CA 44.412 44.412 44.659 -0.247 RESID 54 (G): H 9.068 9.068 7.827 1.241 RESID 55 (F): N 121.195 121.195 116.434 4.761 RESID 55 (F): HA 4.887 4.887 4.839 0.048 RESID 55 (F): CA 56.698 56.698 56.136 0.562 RESID 55 (F): CB 41.846 41.846 42.566 -0.720 RESID 55 (F): H 9.329 9.329 7.332 1.997 RESID 56 (E): N 120.126 120.126 119.800 0.326 RESID 56 (E): HA 4.848 4.848 5.065 -0.217 RESID 56 (E): CA 54.199 54.199 53.507 0.693 RESID 56 (E): CB 29.452 29.452 30.183 -0.731 RESID 56 (E): H 8.531 8.531 8.126 0.405 RESID 57 (P): HA 3.990 3.990 4.350 -0.360 RESID 57 (P): CA 64.863 64.863 64.568 0.295 RESID 57 (P): CB 30.868 30.868 31.595 -0.727 RESID 58 (G): N 113.477 113.477 104.649 8.828 RESID 58 (G): CA 44.366 44.366 44.261 0.105 RESID 58 (G): H 9.454 9.454 7.981 1.473 RESID 59 (M): N 114.007 114.007 116.299 -2.292 RESID 59 (M): HA 3.946 3.946 3.877 0.069 RESID 59 (M): CA 54.650 54.650 56.252 -1.602 RESID 59 (M): CB 25.875 25.875 29.275 -3.400 RESID 59 (M): H 8.027 8.027 7.868 0.159 RESID 60 (K): N 120.420 120.420 120.456 -0.036 RESID 60 (K): HA 4.466 4.466 4.444 0.022 RESID 60 (K): CA 54.958 54.958 55.797 -0.840 RESID 60 (K): CB 32.310 32.310 32.900 -0.590 RESID 60 (K): H 6.996 6.996 7.633 -0.637 RESID 61 (Q): N 130.250 130.250 126.193 4.057 RESID 61 (Q): HA 3.386 3.386 4.262 -0.876 RESID 61 (Q): CA 56.779 56.779 56.079 0.700 RESID 61 (Q): CB 28.441 28.441 29.294 -0.853 RESID 61 (Q): H 8.965 8.965 8.754 0.211 RESID 62 (K): N 126.196 126.196 126.247 -0.051 RESID 62 (K): HA 4.130 4.130 4.252 -0.122 RESID 62 (K): CA 56.690 56.690 56.016 0.674 RESID 62 (K): CB 32.772 32.772 32.581 0.191 RESID 62 (K): H 7.323 7.323 8.249 -0.926 RESID 63 (A): N 127.588 127.588 124.603 2.985 RESID 63 (A): HA 4.284 4.284 4.538 -0.254 RESID 63 (A): CA 52.645 52.645 51.367 1.278 RESID 63 (A): CB 18.373 18.373 17.581 0.792 RESID 63 (A): H 8.458 8.458 8.555 -0.097 RESID 64 (T): N 111.370 111.370 113.687 -2.317 RESID 64 (T): HA 4.550 4.550 4.184 0.366 RESID 64 (T): CA 60.554 60.554 62.242 -1.688 RESID 64 (T): CB 71.700 71.700 69.779 1.921 RESID 64 (T): H 8.122 8.122 7.679 0.443 RESID 65 (K): N 118.451 118.451 124.142 -5.691 RESID 65 (K): HA 4.419 4.419 4.531 -0.112 RESID 65 (K): CA 55.346 55.346 55.301 0.045 RESID 65 (K): CB 32.482 32.482 35.641 -3.159 RESID 65 (K): H 7.879 7.879 8.206 -0.327 RESID 66 (E): N 118.805 118.805 119.475 -0.670 RESID 66 (E): HA 4.157 4.157 4.131 0.026 RESID 66 (E): CA 55.882 55.882 56.279 -0.397 RESID 66 (E): CB 28.350 28.350 28.188 0.162 RESID 66 (E): H 7.872 7.872 8.668 -0.796 RESID 67 (P): HA 4.854 4.854 4.501 0.353 RESID 67 (P): CA 62.155 62.155 63.364 -1.209 RESID 67 (P): CB 32.690 32.690 32.249 0.441 RESID 68 (I): N 112.686 112.686 123.880 -11.194 RESID 68 (I): HA 4.437 4.437 4.473 -0.036 RESID 68 (I): CA 58.971 58.971 60.005 -1.034 RESID 68 (I): CB 41.525 41.525 39.967 1.558 RESID 68 (I): H 8.235 8.235 8.564 -0.329 RESID 69 (K): N 121.199 121.199 121.914 -0.715 RESID 69 (K): HA 3.941 3.941 4.664 -0.723 RESID 69 (K): CA 55.060 55.060 54.494 0.566 RESID 69 (K): CB 32.140 32.140 32.908 -0.768 RESID 69 (K): H 7.849 7.849 8.222 -0.373 RESID 70 (N): N 126.585 126.585 119.644 6.941 RESID 70 (N): HA 4.222 4.222 4.630 -0.408 RESID 70 (N): CA 53.328 53.328 53.876 -0.548 RESID 70 (N): CB 37.137 37.137 38.927 -1.790 RESID 70 (N): H 10.816 10.816 8.895 1.921 RESID 71 (E): N 126.223 126.223 124.456 1.767 RESID 71 (E): HA 4.653 4.653 4.626 0.027 RESID 71 (E): CA 55.597 55.597 56.406 -0.809 RESID 71 (E): CB 29.780 29.780 29.551 0.229 RESID 71 (E): H 8.202 8.202 8.798 -0.596 RESID 72 (A): N 120.736 120.736 123.089 -2.353 RESID 72 (A): HA 4.232 4.232 4.218 0.014 RESID 72 (A): CA 55.120 55.120 54.831 0.289 RESID 72 (A): CB 18.506 18.506 19.084 -0.578 RESID 72 (A): H 9.149 9.149 8.258 0.891 RESID 73 (N): N 114.744 114.744 116.344 -1.600 RESID 73 (N): HA 3.181 3.181 3.307 -0.126 RESID 73 (N): CA 52.331 52.331 53.344 -1.014 RESID 73 (N): CB 34.676 34.676 37.149 -2.473 RESID 73 (N): H 7.892 7.892 8.239 -0.347 RESID 74 (N): N 119.796 119.796 117.429 2.367 RESID 74 (N): HA 4.379 4.379 4.549 -0.170 RESID 74 (N): CA 52.767 52.767 53.130 -0.363 RESID 74 (N): CB 38.415 38.415 38.351 0.064 RESID 74 (N): H 8.408 8.408 7.713 0.695 RESID 75 (G): N 108.891 108.891 107.842 1.049 RESID 75 (G): CA 45.627 45.627 45.405 0.222 RESID 75 (G): H 7.971 7.971 7.772 0.199 RESID 76 (L): N 120.602 120.602 120.464 0.138 RESID 76 (L): HA 4.311 4.311 4.304 0.007 RESID 76 (L): CA 54.599 54.599 55.021 -0.422 RESID 76 (L): CB 41.088 41.088 42.492 -1.404 RESID 76 (L): H 7.734 7.734 8.059 -0.325 RESID 77 (K): N 121.982 121.982 118.629 3.353 RESID 77 (K): HA 4.450 4.450 4.785 -0.335 RESID 77 (K): CA 55.001 55.001 54.780 0.221 RESID 77 (K): CB 34.700 34.700 35.589 -0.889 RESID 77 (K): H 8.161 8.161 8.185 -0.024 RESID 78 (N): N 124.764 124.764 124.024 0.740 RESID 78 (N): HA 4.667 4.667 5.074 -0.407 RESID 78 (N): CA 54.314 54.314 53.071 1.244 RESID 78 (N): CB 37.130 37.130 38.407 -1.277 RESID 78 (N): H 9.564 9.564 9.446 0.118 RESID 79 (T): N 114.955 114.955 111.607 3.348 RESID 79 (T): HA 4.263 4.263 4.692 -0.429 RESID 79 (T): CA 60.774 60.774 59.169 1.605 RESID 79 (T): CB 70.347 70.347 71.516 -1.169 RESID 79 (T): H 8.190 8.190 7.833 0.357 RESID 80 (R): N 124.080 124.080 124.854 -0.774 RESID 80 (R): HA 3.203 3.203 3.845 -0.642 RESID 80 (R): CA 58.487 58.487 58.046 0.441 RESID 80 (R): CB 28.909 28.909 29.785 -0.876 RESID 80 (R): H 9.203 9.203 8.879 0.324 RESID 81 (G): N 115.741 115.741 115.016 0.725 RESID 81 (G): CA 45.071 45.071 45.221 -0.150 RESID 81 (G): H 8.976 8.976 9.208 -0.232 RESID 82 (T): N 110.362 110.362 111.739 -1.377 RESID 82 (T): HA 4.623 4.623 4.607 0.016 RESID 82 (T): CA 61.694 61.694 59.847 1.847 RESID 82 (T): CB 72.230 72.230 71.412 0.818 RESID 82 (T): H 8.070 8.070 7.635 0.435 RESID 83 (L): N 121.341 121.341 123.441 -2.100 RESID 83 (L): HA 5.219 5.219 5.309 -0.090 RESID 83 (L): CA 54.350 54.350 53.877 0.473 RESID 83 (L): CB 43.519 43.519 45.621 -2.102 RESID 83 (L): H 7.918 7.918 8.260 -0.342 RESID 84 (A): N 121.663 121.663 123.927 -2.264 RESID 84 (A): HA 5.517 5.517 5.300 0.217 RESID 84 (A): CA 49.069 49.069 49.474 -0.405 RESID 84 (A): CB 23.985 23.985 22.660 1.325 RESID 84 (A): H 8.053 8.053 7.984 0.069 RESID 85 (M): N 115.338 115.338 117.660 -2.322 RESID 85 (M): HA 5.241 5.241 4.785 0.456 RESID 85 (M): CA 52.707 52.707 55.647 -2.940 RESID 85 (M): CB 29.801 29.801 33.048 -3.247 RESID 85 (M): H 7.539 7.539 8.042 -0.503 RESID 86 (A): N 126.558 126.558 124.333 2.225 RESID 86 (A): HA 4.683 4.683 4.971 -0.288 RESID 86 (A): CA 51.207 51.207 50.704 0.503 RESID 86 (A): CB 19.416 19.416 21.451 -2.035 RESID 86 (A): H 8.287 8.287 8.597 -0.310 RESID 87 (R): N 113.623 113.623 118.884 -5.261 RESID 87 (R): HA 4.634 4.634 4.653 -0.019 RESID 87 (R): CA 55.768 55.768 55.088 0.680 RESID 87 (R): CB 29.722 29.722 32.859 -3.137 RESID 87 (R): H 8.031 8.031 8.596 -0.565 RESID 88 (T): N 111.627 111.627 119.471 -7.844 RESID 88 (T): HA 4.624 4.624 4.461 0.163 RESID 88 (T): CA 60.554 60.554 62.304 -1.750 RESID 88 (T): CB 68.430 68.430 66.936 1.494 RESID 88 (T): H 7.892 7.892 8.408 -0.516 RESID 89 (Q): N 117.361 117.361 118.140 -0.779 RESID 89 (Q): HA 3.851 3.851 3.737 0.114 RESID 89 (Q): CA 58.911 58.911 58.449 0.462 RESID 89 (Q): CB 28.370 28.370 26.501 1.869 RESID 89 (Q): H 8.188 8.188 8.292 -0.104 RESID 90 (A): N 122.998 122.998 122.268 0.730 RESID 90 (A): HA 4.345 4.345 4.478 -0.133 RESID 90 (A): CA 49.726 49.726 49.531 0.195 RESID 90 (A): CB 17.174 17.174 18.812 -1.638 RESID 90 (A): H 7.962 7.962 7.840 0.122 RESID 91 (P): HA 3.468 3.468 3.861 -0.393 RESID 91 (P): CA 65.437 65.437 64.335 1.102 RESID 91 (P): CB 29.969 29.969 31.172 -1.203 RESID 92 (H): N 118.470 118.470 116.160 2.310 RESID 92 (H): HA 4.824 4.824 4.906 -0.082 RESID 92 (H): CA 54.201 54.201 55.587 -1.386 RESID 92 (H): CB 28.309 28.309 28.455 -0.146 RESID 92 (H): H 7.977 7.977 8.039 -0.062 RESID 93 (S): N 108.425 108.425 114.036 -5.611 RESID 93 (S): HA 4.380 4.380 4.601 -0.221 RESID 93 (S): CA 57.696 57.696 58.231 -0.535 RESID 93 (S): CB 65.924 65.924 64.134 1.790 RESID 93 (S): H 6.374 6.374 7.505 -1.131 RESID 94 (A): N 130.109 130.109 125.227 4.882 RESID 94 (A): HA 4.276 4.276 5.083 -0.807 RESID 94 (A): CA 54.173 54.173 51.099 3.074 RESID 94 (A): CB 20.366 20.366 20.081 0.285 RESID 94 (A): H 8.543 8.543 7.387 1.156 RESID 95 (T): N 110.794 110.794 115.877 -5.083 RESID 95 (T): HA 4.722 4.722 4.472 0.250 RESID 95 (T): CA 59.725 59.725 63.391 -3.666 RESID 95 (T): CB 70.157 70.157 69.846 0.311 RESID 95 (T): H 8.925 8.925 8.236 0.690 RESID 96 (A): N 121.615 121.615 123.160 -1.545 RESID 96 (A): HA 4.427 4.427 4.785 -0.358 RESID 96 (A): CA 51.536 51.536 51.870 -0.334 RESID 96 (A): CB 23.216 23.216 18.778 4.438 RESID 96 (A): H 7.954 7.954 8.064 -0.110 RESID 97 (Q): N 115.548 115.548 118.077 -2.529 RESID 97 (Q): HA 4.629 4.629 4.923 -0.294 RESID 97 (Q): CA 57.388 57.388 55.170 2.218 RESID 97 (Q): CB 30.757 30.757 31.848 -1.091 RESID 97 (Q): H 7.866 7.866 7.943 -0.077 RESID 98 (F): N 117.593 117.593 118.890 -1.297 RESID 98 (F): HA 5.788 5.788 5.590 0.198 RESID 98 (F): CA 54.655 54.655 56.311 -1.656 RESID 98 (F): CB 43.225 43.225 43.060 0.165 RESID 98 (F): H 7.623 7.623 8.130 -0.507 RESID 99 (F): N 116.226 116.226 114.757 1.469 RESID 99 (F): HA 5.732 5.732 5.208 0.524 RESID 99 (F): CA 55.049 55.049 55.636 -0.587 RESID 99 (F): CB 44.020 44.020 42.140 1.880 RESID 99 (F): H 9.518 9.518 8.769 0.749 RESID 100 (I): N 117.687 117.687 120.198 -2.511 RESID 100 (I): HA 4.827 4.827 4.822 0.005 RESID 100 (I): CA 59.349 59.349 60.134 -0.785 RESID 100 (I): CB 39.669 39.669 39.973 -0.304 RESID 100 (I): H 9.136 9.136 8.991 0.145 RESID 101 (N): N 126.524 126.524 127.815 -1.291 RESID 101 (N): HA 4.459 4.459 4.809 -0.350 RESID 101 (N): CA 55.733 55.733 53.414 2.319 RESID 101 (N): CB 39.926 39.926 38.502 1.424 RESID 101 (N): H 8.877 8.877 9.161 -0.284 RESID 102 (V): N 117.660 117.660 117.757 -0.097 RESID 102 (V): HA 4.411 4.411 4.064 0.347 RESID 102 (V): CA 61.907 61.907 62.700 -0.793 RESID 102 (V): CB 30.370 30.370 32.462 -2.092 RESID 102 (V): H 7.700 7.700 7.914 -0.214 RESID 103 (V): N 116.637 116.637 111.495 5.142 RESID 103 (V): HA 4.353 4.353 4.429 -0.076 RESID 103 (V): CA 59.659 59.659 59.004 0.655 RESID 103 (V): CB 35.510 35.510 34.892 0.617 RESID 103 (V): H 7.753 7.753 7.027 0.726 RESID 104 (D): N 118.510 118.510 121.712 -3.202 RESID 104 (D): HA 4.255 4.255 4.491 -0.236 RESID 104 (D): CA 55.500 55.500 55.343 0.157 RESID 104 (D): CB 39.088 39.088 41.097 -2.009 RESID 104 (D): H 8.171 8.171 8.488 -0.317 RESID 105 (N): N 128.132 128.132 126.443 1.689 RESID 105 (N): HA 5.079 5.079 5.145 -0.066 RESID 105 (N): CA 51.529 51.529 52.478 -0.950 RESID 105 (N): CB 39.135 39.135 39.091 0.044 RESID 105 (N): H 8.352 8.352 8.895 -0.543 RESID 106 (D): N 121.636 121.636 122.955 -1.319 RESID 106 (D): HA 4.271 4.271 4.402 -0.131 RESID 106 (D): CA 56.787 56.787 57.458 -0.671 RESID 106 (D): CB 39.805 39.805 41.122 -1.317 RESID 106 (D): H 8.203 8.203 8.574 -0.371 RESID 107 (F): N 114.525 114.525 115.521 -0.996 RESID 107 (F): HA 4.498 4.498 4.531 -0.033 RESID 107 (F): CA 57.395 57.395 58.828 -1.433 RESID 107 (F): CB 36.780 36.780 38.605 -1.825 RESID 107 (F): H 7.388 7.388 8.101 -0.713 RESID 108 (L): N 121.576 121.576 118.388 3.188 RESID 108 (L): HA 4.466 4.466 4.344 0.122 RESID 108 (L): CA 54.478 54.478 55.043 -0.565 RESID 108 (L): CB 42.099 42.099 41.123 0.975 RESID 108 (L): H 7.163 7.163 7.381 -0.218 RESID 109 (N): N 116.121 116.121 118.141 -2.020 RESID 109 (N): HA 5.149 5.149 4.942 0.207 RESID 109 (N): CA 52.970 52.970 53.020 -0.050 RESID 109 (N): CB 38.119 38.119 39.227 -1.108 RESID 109 (N): H 7.312 7.312 7.697 -0.385 RESID 110 (F): N 124.182 124.182 118.996 5.186 RESID 110 (F): HA 4.252 4.252 4.789 -0.537 RESID 110 (F): CA 59.055 59.055 58.977 0.078 RESID 110 (F): CB 39.793 39.793 40.394 -0.601 RESID 110 (F): H 8.825 8.825 8.900 -0.075 RESID 111 (S): N 122.136 122.136 120.248 1.888 RESID 111 (S): HA 4.179 4.179 4.389 -0.210 RESID 111 (S): CA 57.521 57.521 57.925 -0.404 RESID 111 (S): CB 64.617 64.617 64.243 0.374 RESID 111 (S): H 9.456 9.456 8.060 1.396 RESID 112 (G): N 110.435 110.435 107.679 2.756 RESID 112 (G): CA 45.378 45.378 44.477 0.901 RESID 112 (G): H 5.514 5.514 7.032 -1.518 RESID 113 (E): N 118.926 118.926 116.513 2.413 RESID 113 (E): HA 2.647 2.647 3.576 -0.929 RESID 113 (E): CA 54.970 54.970 57.224 -2.254 RESID 113 (E): CB 26.663 26.663 28.785 -2.122 RESID 113 (E): H 7.862 7.862 8.042 -0.180 RESID 114 (S): N 119.323 119.323 113.543 5.780 RESID 114 (S): HA 4.625 4.625 4.860 -0.235 RESID 114 (S): CA 56.279 56.279 56.650 -0.371 RESID 114 (S): H 7.621 7.621 7.545 0.076 RESID 115 (L): N 122.373 122.373 128.081 -5.708 RESID 115 (L): HA 4.117 4.117 3.964 0.153 RESID 115 (L): CA 58.960 58.960 58.106 0.854 RESID 115 (L): CB 41.125 41.125 41.953 -0.828 RESID 115 (L): H 8.745 8.745 9.159 -0.414 RESID 116 (Q): N 114.490 114.490 115.967 -1.477 RESID 116 (Q): HA 4.262 4.262 4.269 -0.007 RESID 116 (Q): CA 57.127 57.127 56.733 0.395 RESID 116 (Q): CB 28.197 28.197 28.329 -0.132 RESID 116 (Q): H 8.292 8.292 8.620 -0.328 RESID 117 (G): N 109.729 109.729 108.256 1.473 RESID 117 (G): CA 45.541 45.541 45.152 0.389 RESID 117 (G): H 7.832 7.832 8.268 -0.436 RESID 118 (W): N 123.807 123.807 123.871 -0.064 RESID 118 (W): HA 4.314 4.314 4.904 -0.590 RESID 118 (W): CA 62.294 62.294 53.901 8.393 RESID 118 (W): CB 30.167 30.167 27.867 2.300 RESID 118 (W): H 7.801 7.801 7.897 -0.096 RESID 119 (G): N 124.815 124.815 112.753 12.062 RESID 119 (G): CA 45.319 45.319 44.962 0.357 RESID 119 (G): H 7.438 7.438 8.824 -1.386 RESID 120 (Y): N 119.720 119.720 118.075 1.645 RESID 120 (Y): HA 5.202 5.202 4.943 0.259 RESID 120 (Y): CA 57.319 57.319 57.164 0.155 RESID 120 (Y): CB 39.739 39.739 41.773 -2.034 RESID 120 (Y): H 8.281 8.281 8.700 -0.419 RESID 121 (C): N 126.117 126.117 122.354 3.763 RESID 121 (C): HA 4.239 4.239 4.629 -0.390 RESID 121 (C): CA 59.697 59.697 58.527 1.170 RESID 121 (C): CB 28.010 28.010 29.083 -1.073 RESID 121 (C): H 9.818 9.818 9.053 0.765 RESID 122 (V): N 106.168 106.168 129.686 -23.518 RESID 122 (V): HA 4.563 4.563 4.208 0.355 RESID 122 (V): CA 62.650 62.650 63.250 -0.600 RESID 122 (V): CB 31.479 31.479 31.176 0.303 RESID 122 (V): H 9.382 9.382 8.838 0.544 RESID 123 (F): N 118.398 118.398 125.310 -6.912 RESID 123 (F): HA 4.861 4.861 4.686 0.175 RESID 123 (F): CA 54.939 54.939 57.435 -2.496 RESID 123 (F): CB 41.640 41.640 39.693 1.947 RESID 123 (F): H 7.842 7.842 8.259 -0.417 RESID 124 (A): N 124.412 124.412 118.624 5.788 RESID 124 (A): HA 3.650 3.650 3.691 -0.041 RESID 124 (A): CA 50.759 50.759 50.544 0.215 RESID 124 (A): CB 22.635 22.635 20.740 1.895 RESID 124 (A): H 7.327 7.327 6.999 0.328 RESID 125 (E): N 115.272 115.272 117.435 -2.163 RESID 125 (E): HA 4.771 4.771 4.630 0.141 RESID 125 (E): CA 54.651 54.651 54.139 0.512 RESID 125 (E): CB 32.770 32.770 33.469 -0.699 RESID 125 (E): H 8.223 8.223 8.204 0.019 RESID 126 (V): N 123.948 123.948 121.637 2.311 RESID 126 (V): HA 3.909 3.909 3.956 -0.047 RESID 126 (V): CA 63.265 63.265 63.589 -0.324 RESID 126 (V): CB 31.810 31.810 32.577 -0.767 RESID 126 (V): H 8.786 8.786 8.283 0.503 RESID 127 (V): N 123.644 123.644 127.850 -4.206 RESID 127 (V): HA 4.350 4.350 4.202 0.148 RESID 127 (V): CA 61.494 61.494 63.718 -2.224 RESID 127 (V): CB 32.482 32.482 32.636 -0.155 RESID 127 (V): H 9.096 9.096 8.978 0.118 RESID 128 (D): N 121.165 121.165 118.886 2.279 RESID 128 (D): HA 4.922 4.922 4.804 0.118 RESID 128 (D): CA 54.401 54.401 53.855 0.546 RESID 128 (D): CB 43.049 43.049 44.402 -1.353 RESID 128 (D): H 7.719 7.719 7.699 0.020 RESID 129 (G): N 110.821 110.821 108.503 2.318 RESID 129 (G): CA 45.761 45.761 45.546 0.215 RESID 129 (G): H 8.276 8.276 8.921 -0.645 RESID 130 (M): N 122.991 122.991 120.577 2.414 RESID 130 (M): HA 4.468 4.468 4.183 0.285 RESID 130 (M): CA 55.953 55.953 57.055 -1.102 RESID 130 (M): CB 28.771 28.771 31.188 -2.417 RESID 130 (M): H 8.945 8.945 8.442 0.503 RESID 131 (D): N 117.183 117.183 118.625 -1.442 RESID 131 (D): HA 4.245 4.245 4.425 -0.180 RESID 131 (D): CA 56.639 56.639 57.350 -0.711 RESID 131 (D): CB 38.678 38.678 40.350 -1.672 RESID 131 (D): H 8.924 8.924 8.728 0.196 RESID 132 (V): N 124.340 124.340 119.665 4.675 RESID 132 (V): HA 3.439 3.439 3.802 -0.363 RESID 132 (V): CA 66.015 66.015 65.225 0.790 RESID 132 (V): CB 30.781 30.781 31.437 -0.656 RESID 132 (V): H 7.222 7.222 7.756 -0.534 RESID 133 (V): N 121.730 121.730 120.819 0.911 RESID 133 (V): HA 3.018 3.018 3.437 -0.419 RESID 133 (V): CA 67.076 67.076 67.236 -0.160 RESID 133 (V): CB 30.820 30.820 31.346 -0.526 RESID 133 (V): H 7.367 7.367 8.101 -0.734 RESID 134 (D): N 117.555 117.555 117.889 -0.334 RESID 134 (D): HA 4.250 4.250 4.280 -0.030 RESID 134 (D): CA 56.263 56.263 56.976 -0.713 RESID 134 (D): CB 39.812 39.812 41.053 -1.241 RESID 134 (D): H 8.411 8.411 8.371 0.040 RESID 135 (K): N 122.646 122.646 118.873 3.773 RESID 135 (K): HA 4.001 4.001 4.121 -0.120 RESID 135 (K): CA 58.908 58.908 58.003 0.905 RESID 135 (K): CB 32.010 32.010 31.943 0.067 RESID 135 (K): H 7.418 7.418 7.098 0.320 RESID 136 (I): N 121.613 121.613 118.225 3.388 RESID 136 (I): HA 3.062 3.062 3.430 -0.368 RESID 136 (I): CA 65.307 65.307 64.690 0.617 RESID 136 (I): CB 37.299 37.299 37.869 -0.570 RESID 136 (I): H 8.075 8.075 8.316 -0.241 RESID 137 (K): N 113.499 113.499 115.351 -1.852 RESID 137 (K): HA 3.744 3.744 4.213 -0.469 RESID 137 (K): CA 57.888 57.888 57.176 0.712 RESID 137 (K): CB 31.355 31.355 32.435 -1.080 RESID 137 (K): H 7.976 7.976 7.434 0.542 RESID 138 (G): N 104.829 104.829 107.304 -2.475 RESID 138 (G): CA 44.181 44.181 44.928 -0.747 RESID 138 (G): H 6.858 6.858 7.642 -0.784 RESID 139 (V): N 116.189 116.189 118.159 -1.970 RESID 139 (V): HA 4.083 4.083 3.829 0.254 RESID 139 (V): CA 61.744 61.744 64.436 -2.692 RESID 139 (V): CB 32.850 32.850 31.831 1.019 RESID 139 (V): H 7.220 7.220 7.709 -0.489 RESID 140 (A): N 123.097 123.097 120.725 2.372 RESID 140 (A): HA 4.282 4.282 4.560 -0.278 RESID 140 (A): CA 52.850 52.850 52.257 0.593 RESID 140 (A): CB 18.372 18.372 20.348 -1.976 RESID 140 (A): H 8.262 8.262 7.836 0.426 RESID 141 (T): N 113.326 113.326 113.655 -0.329 RESID 141 (T): HA 4.925 4.925 5.040 -0.115 RESID 141 (T): CA 59.382 59.382 60.039 -0.657 RESID 141 (T): CB 73.286 73.286 71.546 1.740 RESID 141 (T): H 8.278 8.278 8.011 0.267 RESID 142 (G): N 107.299 107.299 111.072 -3.773 RESID 142 (G): CA 45.172 45.172 45.627 -0.455 RESID 142 (G): H 8.484 8.484 8.540 -0.056 RESID 143 (R): N 120.230 120.230 121.150 -0.920 RESID 143 (R): HA 4.797 4.797 4.278 0.519 RESID 143 (R): CA 55.200 55.200 56.252 -1.052 RESID 143 (R): CB 31.351 31.351 30.937 0.414 RESID 143 (R): H 8.185 8.185 8.148 0.037 RESID 144 (S): N 119.429 119.429 119.702 -0.273 RESID 144 (S): HA 4.466 4.466 4.650 -0.184 RESID 144 (S): CA 56.856 56.856 57.124 -0.268 RESID 144 (S): CB 63.174 63.174 65.690 -2.516 RESID 144 (S): H 8.427 8.427 8.492 -0.065 RESID 145 (G): N 117.736 117.736 108.083 9.653 RESID 145 (G): CA 46.686 46.686 46.402 0.284 RESID 145 (G): H 8.902 8.902 8.846 0.056 RESID 146 (M): N 125.723 125.723 118.212 7.511 RESID 146 (M): HA 4.315 4.315 4.423 -0.108 RESID 146 (M): CA 55.431 55.431 55.911 -0.480 RESID 146 (M): H 8.827 8.827 7.463 1.364 RESID 147 (H): N 121.581 121.581 116.271 5.310 RESID 147 (H): HA 4.424 4.424 4.822 -0.398 RESID 147 (H): CA 56.075 56.075 55.363 0.712 RESID 147 (H): CB 31.593 31.593 32.469 -0.876 RESID 147 (H): H 8.010 8.010 8.180 -0.170 RESID 148 (Q): N 121.305 121.305 124.859 -3.554 RESID 148 (Q): HA 4.470 4.470 4.412 0.058 RESID 148 (Q): CA 54.464 54.464 55.967 -1.503 RESID 148 (Q): CB 31.691 31.691 30.026 1.665 RESID 148 (Q): H 8.681 8.681 8.588 0.093 RESID 149 (D): N 117.085 117.085 118.208 -1.123 RESID 149 (D): CB 39.479 39.479 39.913 -0.434 RESID 149 (D): H 8.635 8.635 8.682 -0.047 RESID 150 (V): N 120.313 120.313 111.818 8.495 RESID 150 (V): HA 4.379 4.379 4.670 -0.291 RESID 150 (V): CA 59.168 59.168 58.246 0.922 RESID 150 (V): CB 33.080 33.080 33.922 -0.842 RESID 150 (V): H 8.470 8.470 7.571 0.899 RESID 151 (P): HA 4.414 4.414 4.695 -0.281 RESID 151 (P): CA 63.936 63.936 62.696 1.240 RESID 151 (P): CB 32.176 32.176 31.862 0.314 RESID 152 (K): N 125.675 125.675 122.406 3.269 RESID 152 (K): HA 3.871 3.871 4.246 -0.375 RESID 152 (K): CA 58.601 58.601 56.805 1.796 RESID 152 (K): CB 31.785 31.785 32.988 -1.203 RESID 152 (K): H 8.169 8.169 8.207 -0.038 RESID 153 (E): N 119.081 119.081 121.257 -2.176 RESID 153 (E): HA 4.395 4.395 4.332 0.063 RESID 153 (E): CA 54.216 54.216 56.880 -2.664 RESID 153 (E): CB 30.738 30.738 30.451 0.287 RESID 153 (E): H 7.960 7.960 7.771 0.189 RESID 154 (D): N 121.884 121.884 121.590 0.294 RESID 154 (D): HA 4.232 4.232 4.620 -0.388 RESID 154 (D): CA 56.100 56.100 53.952 2.148 RESID 154 (D): CB 40.540 40.540 41.249 -0.709 RESID 154 (D): H 8.149 8.149 8.571 -0.422 RESID 155 (V): N 129.777 129.777 126.182 3.595 RESID 155 (V): HA 4.439 4.439 4.828 -0.389 RESID 155 (V): CA 62.311 62.311 61.863 0.448 RESID 155 (V): CB 31.469 31.469 32.496 -1.027 RESID 155 (V): H 10.043 10.043 8.761 1.282 RESID 156 (I): N 125.807 125.807 123.613 2.194 RESID 156 (I): HA 4.412 4.412 5.260 -0.848 RESID 156 (I): CA 60.685 60.685 58.563 2.122 RESID 156 (I): CB 42.914 42.914 42.633 0.281 RESID 156 (I): H 8.252 8.252 9.477 -1.225 RESID 157 (I): N 126.581 126.581 126.121 0.460 RESID 157 (I): HA 3.679 3.679 4.248 -0.569 RESID 157 (I): CA 62.505 62.505 61.828 0.678 RESID 157 (I): CB 36.372 36.372 36.651 -0.279 RESID 157 (I): H 9.168 9.168 9.195 -0.027 RESID 158 (E): N 130.185 130.185 128.583 1.602 RESID 158 (E): HA 4.040 4.040 4.295 -0.255 RESID 158 (E): CA 58.906 58.906 58.416 0.490 RESID 158 (E): CB 29.998 29.998 30.765 -0.767 RESID 158 (E): H 8.910 8.910 8.839 0.071 RESID 159 (S): N 108.037 108.037 112.324 -4.287 RESID 159 (S): HA 4.399 4.399 4.930 -0.531 RESID 159 (S): CA 57.505 57.505 57.465 0.040 RESID 159 (S): CB 64.403 64.403 64.786 -0.383 RESID 159 (S): H 7.772 7.772 8.013 -0.241 RESID 160 (V): N 119.790 119.790 121.991 -2.201 RESID 160 (V): HA 5.175 5.175 5.429 -0.254 RESID 160 (V): CA 60.565 60.565 61.208 -0.643 RESID 160 (V): CB 35.015 35.015 35.640 -0.625 RESID 160 (V): H 7.681 7.681 8.569 -0.888 RESID 161 (T): N 122.628 122.628 122.564 0.064 RESID 161 (T): HA 4.662 4.662 4.727 -0.065 RESID 161 (T): CA 61.452 61.452 61.009 0.443 RESID 161 (T): CB 70.781 70.781 71.507 -0.726 RESID 161 (T): H 8.817 8.817 9.338 -0.521 RESID 162 (V): N 129.304 129.304 128.053 1.251 RESID 162 (V): HA 4.487 4.487 4.359 0.128 RESID 162 (V): CA 61.757 61.757 62.426 -0.669 RESID 162 (V): CB 32.482 32.482 32.061 0.421 RESID 162 (V): H 9.075 9.075 8.662 0.413 RESID 163 (S): N 123.979 123.979 123.547 0.432 RESID 163 (S): HA 4.601 4.601 4.761 -0.160 RESID 163 (S): CA 57.521 57.521 56.995 0.526 RESID 163 (S): CB 64.409 64.409 64.496 -0.087 RESID 163 (S): H 8.727 8.727 8.658 0.069 N HA C CA CB H RESID 3 (T): -2.424 0.174 ----- -0.691 0.563 -0.177 RESID 4 (F): -0.799 -0.273 ----- -0.730 -1.472 0.277 RESID 5 (H): 0.866 0.299 ----- -0.762 -3.328 -0.602 RESID 6 (T): -1.116 1.059 ----- 0.983 1.081 -0.352 RESID 7 (N): -4.683 0.020 ----- -0.540 -2.712 0.312 RESID 8 (H): 1.668 -0.289 ----- -0.103 1.232 1.067 RESID 9 (G): 2.045 ----- ----- -0.942 ----- -0.293 RESID 10 (D): 2.382 0.378 ----- -0.391 -0.395 0.359 RESID 11 (I): -2.139 -0.262 ----- 1.139 -0.553 -0.196 RESID 12 (V): 4.601 -0.203 ----- 1.721 -2.273 -0.154 RESID 13 (I): 1.249 -0.046 ----- -0.013 -0.081 0.456 RESID 14 (K): -0.211 0.245 ----- -0.682 0.486 -0.060 RESID 15 (T): -3.839 0.001 ----- -1.164 -0.257 -0.056 RESID 16 (F): -1.352 0.537 ----- -1.354 -0.591 -0.510 RESID 17 (D): -3.224 -0.757 ----- 0.353 -1.911 0.978 RESID 18 (D): -5.692 -0.226 ----- -0.950 -1.137 -0.207 RESID 19 (K): 1.326 -0.046 ----- 0.011 -0.053 -0.300 RESID 20 (A): 2.080 -0.412 ----- -0.967 -0.596 -0.732 RESID 21 (P): ----- 0.154 ----- 0.735 -0.261 ----- RESID 22 (E): 5.187 -0.145 ----- -0.138 0.073 0.903 RESID 23 (T): 4.807 -0.537 ----- -0.369 -1.007 1.917 RESID 24 (V): 2.796 -0.223 ----- 1.124 -0.788 0.731 RESID 25 (K): 1.334 -0.125 ----- 1.001 -0.224 -0.761 RESID 26 (N): -1.436 -0.373 ----- 0.240 2.220 -0.228 RESID 27 (F): -1.461 0.093 ----- -0.509 0.766 -0.582 RESID 28 (L): 1.079 -0.014 ----- -0.196 -0.102 0.664 RESID 29 (D): 2.540 -0.037 ----- 0.397 -1.316 -0.065 RESID 30 (Y): -0.810 -0.335 ----- -0.005 -0.637 -0.400 RESID 31 (C): -2.381 -0.135 ----- 0.451 -0.178 0.136 RESID 32 (R): 1.104 -0.191 ----- 0.610 0.038 0.795 RESID 33 (E): 0.578 -0.129 ----- -0.076 -0.403 -0.011 RESID 34 (G): 0.518 ----- ----- 0.183 ----- -0.203 RESID 35 (F): 0.799 -0.627 ----- 2.219 0.343 -0.512 RESID 36 (Y): -3.487 -0.059 ----- -0.226 -1.415 -0.985 RESID 37 (N): 2.186 -0.738 ----- -0.087 -2.812 -0.362 RESID 38 (N): -0.827 -0.411 ----- 0.023 0.794 0.606 RESID 39 (T): -2.843 -0.229 ----- -0.126 1.470 -0.086 RESID 40 (I): -5.358 0.598 ----- 0.403 -2.229 -0.480 RESID 41 (F): -0.628 0.313 ----- 1.189 -0.336 -0.168 RESID 42 (H): 2.216 -0.126 ----- -0.080 1.157 0.047 RESID 43 (R): 5.800 0.010 ----- 0.128 -1.347 -0.150 RESID 44 (V): 5.181 -0.386 ----- 2.266 0.168 0.592 RESID 45 (I): 2.257 -0.252 ----- 0.354 -1.904 0.161 RESID 46 (N): 1.240 -0.425 ----- 0.312 -1.935 0.590 RESID 47 (G): 3.069 ----- ----- 0.068 ----- -1.325 RESID 48 (F): -1.454 0.281 ----- 1.517 -3.005 0.251 RESID 49 (M): 0.059 0.520 ----- 1.508 2.106 1.397 RESID 50 (I): -1.966 0.012 ----- 0.477 -0.939 0.068 RESID 51 (Q): 3.894 0.345 ----- 0.172 -1.048 0.734 RESID 52 (G): 3.760 ----- ----- 1.039 ----- -0.160 RESID 53 (G): -0.057 ----- ----- 0.007 ----- 0.213 RESID 54 (G): 23.599 ----- ----- -0.247 ----- 1.241 RESID 55 (F): 4.761 0.048 ----- 0.562 -0.720 1.997 RESID 56 (E): 0.326 -0.217 ----- 0.693 -0.731 0.405 RESID 57 (P): ----- -0.360 ----- 0.295 -0.727 ----- RESID 58 (G): 8.828 ----- ----- 0.105 ----- 1.473 RESID 59 (M): -2.292 0.069 ----- -1.602 -3.400 0.159 RESID 60 (K): -0.036 0.022 ----- -0.840 -0.590 -0.637 RESID 61 (Q): 4.057 -0.876 ----- 0.700 -0.853 0.211 RESID 62 (K): -0.051 -0.122 ----- 0.674 0.191 -0.926 RESID 63 (A): 2.985 -0.254 ----- 1.278 0.792 -0.097 RESID 64 (T): -2.317 0.366 ----- -1.688 1.921 0.443 RESID 65 (K): -5.691 -0.112 ----- 0.045 -3.159 -0.327 RESID 66 (E): -0.670 0.026 ----- -0.397 0.162 -0.796 RESID 67 (P): ----- 0.353 ----- -1.209 0.441 ----- RESID 68 (I): -11.194 -0.036 ----- -1.034 1.558 -0.329 RESID 69 (K): -0.715 -0.723 ----- 0.566 -0.768 -0.373 RESID 70 (N): 6.941 -0.408 ----- -0.548 -1.790 1.921 RESID 71 (E): 1.767 0.027 ----- -0.809 0.229 -0.596 RESID 72 (A): -2.353 0.014 ----- 0.289 -0.578 0.891 RESID 73 (N): -1.600 -0.126 ----- -1.014 -2.473 -0.347 RESID 74 (N): 2.367 -0.170 ----- -0.363 0.064 0.695 RESID 75 (G): 1.049 ----- ----- 0.222 ----- 0.199 RESID 76 (L): 0.138 0.007 ----- -0.422 -1.404 -0.325 RESID 77 (K): 3.353 -0.335 ----- 0.221 -0.889 -0.024 RESID 78 (N): 0.740 -0.407 ----- 1.244 -1.277 0.118 RESID 79 (T): 3.348 -0.429 ----- 1.605 -1.169 0.357 RESID 80 (R): -0.774 -0.642 ----- 0.441 -0.876 0.324 RESID 81 (G): 0.725 ----- ----- -0.150 ----- -0.232 RESID 82 (T): -1.377 0.016 ----- 1.847 0.818 0.435 RESID 83 (L): -2.100 -0.090 ----- 0.473 -2.102 -0.342 RESID 84 (A): -2.264 0.217 ----- -0.405 1.325 0.069 RESID 85 (M): -2.322 0.456 ----- -2.940 -3.247 -0.503 RESID 86 (A): 2.225 -0.288 ----- 0.503 -2.035 -0.310 RESID 87 (R): -5.261 -0.019 ----- 0.680 -3.137 -0.565 RESID 88 (T): -7.844 0.163 ----- -1.750 1.494 -0.516 RESID 89 (Q): -0.779 0.114 ----- 0.462 1.869 -0.104 RESID 90 (A): 0.730 -0.133 ----- 0.195 -1.638 0.122 RESID 91 (P): ----- -0.393 ----- 1.102 -1.203 ----- RESID 92 (H): 2.310 -0.082 ----- -1.386 -0.146 -0.062 RESID 93 (S): -5.611 -0.221 ----- -0.535 1.790 -1.131 RESID 94 (A): 4.882 -0.807 ----- 3.074 0.285 1.156 RESID 95 (T): -5.083 0.250 ----- -3.666 0.311 0.690 RESID 96 (A): -1.545 -0.358 ----- -0.334 4.438 -0.110 RESID 97 (Q): -2.529 -0.294 ----- 2.218 -1.091 -0.077 RESID 98 (F): -1.297 0.198 ----- -1.656 0.165 -0.507 RESID 99 (F): 1.469 0.524 ----- -0.587 1.880 0.749 RESID 100 (I): -2.511 0.005 ----- -0.785 -0.304 0.145 RESID 101 (N): -1.291 -0.350 ----- 2.319 1.424 -0.284 RESID 102 (V): -0.097 0.347 ----- -0.793 -2.092 -0.214 RESID 103 (V): 5.142 -0.076 ----- 0.655 0.617 0.726 RESID 104 (D): -3.202 -0.236 ----- 0.157 -2.009 -0.317 RESID 105 (N): 1.689 -0.066 ----- -0.950 0.044 -0.543 RESID 106 (D): -1.319 -0.131 ----- -0.671 -1.317 -0.371 RESID 107 (F): -0.996 -0.033 ----- -1.433 -1.825 -0.713 RESID 108 (L): 3.188 0.122 ----- -0.565 0.975 -0.218 RESID 109 (N): -2.020 0.207 ----- -0.050 -1.108 -0.385 RESID 110 (F): 5.186 -0.537 ----- 0.078 -0.601 -0.075 RESID 111 (S): 1.888 -0.210 ----- -0.404 0.374 1.396 RESID 112 (G): 2.756 ----- ----- 0.901 ----- -1.518 RESID 113 (E): 2.413 -0.929 ----- -2.254 -2.122 -0.180 RESID 114 (S): 5.780 -0.235 ----- -0.371 ----- 0.076 RESID 115 (L): -5.708 0.153 ----- 0.854 -0.828 -0.414 RESID 116 (Q): -1.477 -0.007 ----- 0.395 -0.132 -0.328 RESID 117 (G): 1.473 ----- ----- 0.389 ----- -0.436 RESID 118 (W): -0.064 -0.590 ----- 8.393 2.300 -0.096 RESID 119 (G): 12.062 ----- ----- 0.357 ----- -1.386 RESID 120 (Y): 1.645 0.259 ----- 0.155 -2.034 -0.419 RESID 121 (C): 3.763 -0.390 ----- 1.170 -1.073 0.765 RESID 122 (V): -23.518 0.355 ----- -0.600 0.303 0.544 RESID 123 (F): -6.912 0.175 ----- -2.496 1.947 -0.417 RESID 124 (A): 5.788 -0.041 ----- 0.215 1.895 0.328 RESID 125 (E): -2.163 0.141 ----- 0.512 -0.699 0.019 RESID 126 (V): 2.311 -0.047 ----- -0.324 -0.767 0.503 RESID 127 (V): -4.206 0.148 ----- -2.224 -0.155 0.118 RESID 128 (D): 2.279 0.118 ----- 0.546 -1.353 0.020 RESID 129 (G): 2.318 ----- ----- 0.215 ----- -0.645 RESID 130 (M): 2.414 0.285 ----- -1.102 -2.417 0.503 RESID 131 (D): -1.442 -0.180 ----- -0.711 -1.672 0.196 RESID 132 (V): 4.675 -0.363 ----- 0.790 -0.656 -0.534 RESID 133 (V): 0.911 -0.419 ----- -0.160 -0.526 -0.734 RESID 134 (D): -0.334 -0.030 ----- -0.713 -1.241 0.040 RESID 135 (K): 3.773 -0.120 ----- 0.905 0.067 0.320 RESID 136 (I): 3.388 -0.368 ----- 0.617 -0.570 -0.241 RESID 137 (K): -1.852 -0.469 ----- 0.712 -1.080 0.542 RESID 138 (G): -2.475 ----- ----- -0.747 ----- -0.784 RESID 139 (V): -1.970 0.254 ----- -2.692 1.019 -0.489 RESID 140 (A): 2.372 -0.278 ----- 0.593 -1.976 0.426 RESID 141 (T): -0.329 -0.115 ----- -0.657 1.740 0.267 RESID 142 (G): -3.773 ----- ----- -0.455 ----- -0.056 RESID 143 (R): -0.920 0.519 ----- -1.052 0.414 0.037 RESID 144 (S): -0.273 -0.184 ----- -0.268 -2.516 -0.065 RESID 145 (G): 9.653 ----- ----- 0.284 ----- 0.056 RESID 146 (M): 7.511 -0.108 ----- -0.480 ----- 1.364 RESID 147 (H): 5.310 -0.398 ----- 0.712 -0.876 -0.170 RESID 148 (Q): -3.554 0.058 ----- -1.503 1.665 0.093 RESID 149 (D): -1.123 ----- ----- ----- -0.434 -0.047 RESID 150 (V): 8.495 -0.291 ----- 0.922 -0.842 0.899 RESID 151 (P): ----- -0.281 ----- 1.240 0.314 ----- RESID 152 (K): 3.269 -0.375 ----- 1.796 -1.203 -0.038 RESID 153 (E): -2.176 0.063 ----- -2.664 0.287 0.189 RESID 154 (D): 0.294 -0.388 ----- 2.148 -0.709 -0.422 RESID 155 (V): 3.595 -0.389 ----- 0.448 -1.027 1.282 RESID 156 (I): 2.194 -0.848 ----- 2.122 0.281 -1.225 RESID 157 (I): 0.460 -0.569 ----- 0.678 -0.279 -0.027 RESID 158 (E): 1.602 -0.255 ----- 0.490 -0.767 0.071 RESID 159 (S): -4.287 -0.531 ----- 0.040 -0.383 -0.241 RESID 160 (V): -2.201 -0.254 ----- -0.643 -0.625 -0.888 RESID 161 (T): 0.064 -0.065 ----- 0.443 -0.726 -0.521 RESID 162 (V): 1.251 0.128 ----- -0.669 0.421 0.413 RESID 163 (S): 0.432 -0.160 ----- 0.526 -0.087 0.069 DATA CS_STAT_INFO N RMS: 4.351 ppm Count: 157 Average Difference: -0.430 +/- 4.343 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 161 Average Difference: 0.093 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 161 Average Difference: -0.062 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 144 Average Difference: 0.440 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 157 Average Difference: -0.022 +/- 0.624 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.071 2.705 RESID 2 (V): HA 4.775 4.775 4.729 0.046 RESID 2 (V): CA 61.024 61.024 60.858 0.166 RESID 2 (V): CB 35.131 35.131 34.785 0.346 RESID 2 (V): H 8.961 8.961 8.991 -0.030 RESID 3 (T): N 121.749 121.749 123.634 -1.885 RESID 3 (T): HA 5.053 5.053 4.922 0.131 RESID 3 (T): CA 61.176 61.176 61.521 -0.345 RESID 3 (T): CB 70.356 70.356 69.842 0.514 RESID 3 (T): H 8.912 8.912 9.124 -0.212 RESID 4 (F): N 125.726 125.726 126.830 -1.104 RESID 4 (F): HA 4.795 4.795 5.019 -0.224 RESID 4 (F): CA 54.011 54.011 54.583 -0.572 RESID 4 (F): CB 38.721 38.721 39.525 -0.804 RESID 4 (F): H 9.442 9.442 9.111 0.331 RESID 5 (H): N 125.337 125.337 124.036 1.301 RESID 5 (H): HA 5.349 5.349 4.898 0.451 RESID 5 (H): CA 54.308 54.308 55.905 -1.597 RESID 5 (H): CB 26.517 26.517 30.602 -4.085 RESID 5 (H): H 8.897 8.897 9.160 -0.263 RESID 6 (T): N 115.752 115.752 115.432 0.320 RESID 6 (T): HA 6.126 6.126 4.927 1.199 RESID 6 (T): CA 60.220 60.220 59.002 1.218 RESID 6 (T): CB 72.515 72.515 71.589 0.926 RESID 6 (T): H 7.881 7.881 8.275 -0.394 RESID 7 (N): N 119.451 119.451 120.079 -0.628 RESID 7 (N): HA 4.575 4.575 4.597 -0.022 RESID 7 (N): CA 54.493 54.493 54.455 0.038 RESID 7 (N): CB 35.334 35.334 38.615 -3.281 RESID 7 (N): H 9.334 9.334 8.709 0.625 RESID 8 (H): N 118.490 118.490 116.105 2.385 RESID 8 (H): HA 4.491 4.491 4.834 -0.343 RESID 8 (H): CA 56.790 56.790 55.727 1.063 RESID 8 (H): CB 32.634 32.634 31.368 1.266 RESID 8 (H): H 8.663 8.663 7.305 1.358 RESID 9 (G): N 108.550 108.550 108.491 0.059 RESID 9 (G): CA 43.600 43.600 44.658 -1.058 RESID 9 (G): H 7.320 7.320 7.648 -0.328 RESID 10 (D): N 123.900 123.900 122.107 1.793 RESID 10 (D): HA 5.620 5.620 4.747 0.873 RESID 10 (D): CA 54.310 54.310 55.242 -0.932 RESID 10 (D): CB 41.500 41.500 41.253 0.247 RESID 10 (D): H 8.857 8.857 8.424 0.433 RESID 11 (I): N 121.150 121.150 124.129 -2.979 RESID 11 (I): HA 4.336 4.336 4.673 -0.337 RESID 11 (I): CA 61.276 61.276 60.016 1.260 RESID 11 (I): CB 41.659 41.659 42.108 -0.449 RESID 11 (I): H 8.638 8.638 8.662 -0.024 RESID 12 (V): N 129.487 129.487 124.684 4.803 RESID 12 (V): HA 4.531 4.531 4.882 -0.351 RESID 12 (V): CA 62.310 62.310 60.596 1.714 RESID 12 (V): CB 32.242 32.242 35.096 -2.854 RESID 12 (V): H 8.771 8.771 8.707 0.064 RESID 13 (I): N 127.702 127.702 125.450 2.252 RESID 13 (I): HA 4.670 4.670 4.794 -0.124 RESID 13 (I): CA 59.738 59.738 59.595 0.143 RESID 13 (I): CB 41.559 41.559 41.933 -0.374 RESID 13 (I): H 9.527 9.527 9.029 0.498 RESID 14 (K): N 126.574 126.574 126.533 0.041 RESID 14 (K): HA 4.777 4.777 4.645 0.132 RESID 14 (K): CA 53.843 53.843 54.489 -0.646 RESID 14 (K): CB 35.500 35.500 35.071 0.429 RESID 14 (K): H 8.684 8.684 8.757 -0.073 RESID 15 (T): N 113.811 113.811 117.892 -4.081 RESID 15 (T): HA 4.130 4.130 4.182 -0.052 RESID 15 (T): CA 59.806 59.806 60.770 -0.964 RESID 15 (T): CB 69.319 69.319 69.611 -0.292 RESID 15 (T): H 8.343 8.343 8.413 -0.070 RESID 16 (F): N 122.611 122.611 123.906 -1.295 RESID 16 (F): HA 5.275 5.275 4.747 0.528 RESID 16 (F): CA 53.290 53.290 54.725 -1.435 RESID 16 (F): CB 36.370 36.370 36.910 -0.540 RESID 16 (F): H 8.315 8.315 8.858 -0.543 RESID 17 (D): N 120.182 120.182 122.938 -2.756 RESID 17 (D): HA 3.762 3.762 4.557 -0.795 RESID 17 (D): CA 57.958 57.958 57.572 0.386 RESID 17 (D): CB 38.949 38.949 40.956 -2.007 RESID 17 (D): H 9.106 9.106 8.209 0.897 RESID 18 (D): N 111.686 111.686 118.907 -7.221 RESID 18 (D): HA 4.375 4.375 4.528 -0.153 RESID 18 (D): CA 55.023 55.023 56.302 -1.279 RESID 18 (D): CB 39.763 39.763 40.666 -0.903 RESID 18 (D): H 8.584 8.584 8.654 -0.070 RESID 19 (K): N 118.003 118.003 116.903 1.100 RESID 19 (K): HA 4.436 4.436 4.430 0.006 RESID 19 (K): CA 55.387 55.387 55.972 -0.585 RESID 19 (K): CB 33.867 33.867 33.618 0.249 RESID 19 (K): H 7.333 7.333 7.464 -0.131 RESID 20 (A): N 123.657 123.657 121.547 2.110 RESID 20 (A): HA 4.618 4.618 5.037 -0.419 RESID 20 (A): CA 50.117 50.117 50.966 -0.849 RESID 20 (A): CB 18.235 18.235 18.826 -0.591 RESID 20 (A): H 7.560 7.560 8.204 -0.644 RESID 21 (P): HA 4.424 4.424 4.275 0.149 RESID 21 (P): CA 66.277 66.277 65.681 0.596 RESID 21 (P): CB 31.508 31.508 31.774 -0.267 RESID 22 (E): N 122.557 122.557 118.416 4.141 RESID 22 (E): HA 4.012 4.012 4.155 -0.143 RESID 22 (E): CA 59.624 59.624 59.087 0.536 RESID 22 (E): CB 28.480 28.480 28.930 -0.450 RESID 22 (E): H 9.855 9.855 8.105 1.750 RESID 23 (T): N 122.201 122.201 117.646 4.555 RESID 23 (T): HA 3.584 3.584 4.111 -0.527 RESID 23 (T): CA 66.554 66.554 66.894 -0.340 RESID 23 (T): CB 67.614 67.614 68.737 -1.123 RESID 23 (T): H 9.390 9.390 8.758 0.632 RESID 24 (V): N 125.111 125.111 121.520 3.591 RESID 24 (V): HA 3.485 3.485 3.751 -0.266 RESID 24 (V): CA 68.307 68.307 66.634 1.673 RESID 24 (V): CB 30.889 30.889 31.472 -0.583 RESID 24 (V): H 9.359 9.359 8.504 0.855 RESID 25 (K): N 121.050 121.050 120.430 0.620 RESID 25 (K): HA 3.868 3.868 3.925 -0.057 RESID 25 (K): CA 60.239 60.239 59.599 0.640 RESID 25 (K): CB 31.697 31.697 31.877 -0.180 RESID 25 (K): H 7.686 7.686 8.527 -0.841 RESID 26 (N): N 116.337 116.337 117.346 -1.009 RESID 26 (N): HA 4.056 4.056 4.311 -0.255 RESID 26 (N): CA 56.559 56.559 55.743 0.816 RESID 26 (N): CB 40.692 40.692 38.149 2.543 RESID 26 (N): H 7.535 7.535 7.535 0.000 RESID 27 (F): N 119.858 119.858 121.722 -1.864 RESID 27 (F): HA 4.539 4.539 4.511 0.028 RESID 27 (F): CA 60.933 60.933 61.706 -0.773 RESID 27 (F): CB 39.831 39.831 39.153 0.678 RESID 27 (F): H 7.867 7.867 7.660 0.207 RESID 28 (L): N 120.761 120.761 119.468 1.293 RESID 28 (L): HA 3.743 3.743 3.925 -0.182 RESID 28 (L): CA 57.868 57.868 58.076 -0.208 RESID 28 (L): CB 41.254 41.254 41.413 -0.159 RESID 28 (L): H 9.377 9.377 8.743 0.634 RESID 29 (D): N 121.607 121.607 119.719 1.888 RESID 29 (D): HA 4.295 4.295 4.272 0.023 RESID 29 (D): CA 57.829 57.829 57.830 -0.001 RESID 29 (D): CB 39.026 39.026 40.559 -1.533 RESID 29 (D): H 8.374 8.374 8.434 -0.060 RESID 30 (Y): N 118.959 118.959 119.467 -0.508 RESID 30 (Y): HA 4.005 4.005 4.157 -0.152 RESID 30 (Y): CA 61.747 61.747 61.209 0.538 RESID 30 (Y): CB 37.739 37.739 37.518 0.221 RESID 30 (Y): H 7.287 7.287 7.751 -0.464 RESID 31 (C): N 116.202 116.202 117.871 -1.669 RESID 31 (C): HA 4.034 4.034 4.192 -0.158 RESID 31 (C): CA 64.403 64.403 63.623 0.780 RESID 31 (C): CB 27.221 27.221 27.501 -0.280 RESID 31 (C): H 8.336 8.336 8.095 0.241 RESID 32 (R): N 121.949 121.949 120.249 1.700 RESID 32 (R): HA 3.862 3.862 4.141 -0.279 RESID 32 (R): CA 59.719 59.719 58.577 1.142 RESID 32 (R): CB 30.374 30.374 30.096 0.278 RESID 32 (R): H 9.077 9.077 8.200 0.877 RESID 33 (E): N 116.667 116.667 116.529 0.138 RESID 33 (E): HA 4.187 4.187 4.340 -0.153 RESID 33 (E): CA 56.448 56.448 56.545 -0.097 RESID 33 (E): CB 29.258 29.258 30.149 -0.891 RESID 33 (E): H 7.920 7.920 7.802 0.118 RESID 34 (G): N 107.273 107.273 107.017 0.256 RESID 34 (G): CA 45.398 45.398 45.291 0.107 RESID 34 (G): H 7.533 7.533 7.982 -0.449 RESID 35 (F): N 122.134 122.134 118.897 3.237 RESID 35 (F): HA 3.665 3.665 4.145 -0.480 RESID 35 (F): CA 61.605 61.605 60.875 0.730 RESID 35 (F): CB 40.070 40.070 40.135 -0.065 RESID 35 (F): H 8.129 8.129 8.246 -0.117 RESID 36 (Y): N 111.250 111.250 114.889 -3.639 RESID 36 (Y): HA 4.324 4.324 4.135 0.189 RESID 36 (Y): CA 57.678 57.678 58.900 -1.222 RESID 36 (Y): CB 37.460 37.460 37.922 -0.462 RESID 36 (Y): H 7.355 7.355 7.724 -0.369 RESID 37 (N): N 121.890 121.890 118.723 3.167 RESID 37 (N): HA 3.825 3.825 4.386 -0.561 RESID 37 (N): CA 54.179 54.179 54.368 -0.189 RESID 37 (N): CB 35.855 35.855 38.435 -2.580 RESID 37 (N): H 7.106 7.106 7.780 -0.674 RESID 38 (N): N 121.572 121.572 121.834 -0.262 RESID 38 (N): HA 4.048 4.048 4.408 -0.360 RESID 38 (N): CA 54.720 54.720 54.544 0.176 RESID 38 (N): CB 38.538 38.538 37.671 0.867 RESID 38 (N): H 9.235 9.235 8.566 0.669 RESID 39 (T): N 104.540 104.540 107.445 -2.905 RESID 39 (T): HA 5.006 5.006 5.296 -0.290 RESID 39 (T): CA 59.979 59.979 60.009 -0.030 RESID 39 (T): CB 72.789 72.789 71.329 1.460 RESID 39 (T): H 7.328 7.328 7.442 -0.114 RESID 40 (I): N 108.904 108.904 114.715 -5.811 RESID 40 (I): HA 5.669 5.669 5.159 0.510 RESID 40 (I): CA 58.800 58.800 58.343 0.457 RESID 40 (I): CB 39.724 39.724 41.921 -2.197 RESID 40 (I): H 7.943 7.943 8.335 -0.392 RESID 41 (F): N 122.068 122.068 122.495 -0.427 RESID 41 (F): HA 4.960 4.960 4.661 0.299 RESID 41 (F): CA 58.817 58.817 57.668 1.149 RESID 41 (F): CB 37.410 37.410 37.526 -0.116 RESID 41 (F): H 8.289 8.289 8.736 -0.447 RESID 42 (H): N 121.477 121.477 118.932 2.545 RESID 42 (H): HA 4.276 4.276 4.444 -0.168 RESID 42 (H): CA 56.598 56.598 56.776 -0.179 RESID 42 (H): CB 31.663 31.663 30.153 1.510 RESID 42 (H): H 7.862 7.862 7.867 -0.005 RESID 43 (R): N 123.403 123.403 116.822 6.581 RESID 43 (R): HA 4.616 4.616 4.669 -0.053 RESID 43 (R): CA 55.318 55.318 54.809 0.509 RESID 43 (R): CB 32.275 32.275 34.072 -1.797 RESID 43 (R): H 6.933 6.933 7.286 -0.353 RESID 44 (V): N 129.359 129.359 122.325 7.034 RESID 44 (V): HA 4.140 4.140 4.399 -0.259 RESID 44 (V): CA 62.374 62.374 60.579 1.795 RESID 44 (V): CB 35.191 35.191 34.587 0.604 RESID 44 (V): H 9.023 9.023 8.534 0.489 RESID 45 (I): N 126.532 126.532 126.216 0.316 RESID 45 (I): HA 4.236 4.236 4.456 -0.220 RESID 45 (I): CA 60.464 60.464 59.874 0.590 RESID 45 (I): CB 39.950 39.950 41.927 -1.977 RESID 45 (I): H 8.243 8.243 8.111 0.132 RESID 46 (N): N 128.015 128.015 127.124 0.891 RESID 46 (N): HA 4.161 4.161 4.562 -0.401 RESID 46 (N): CA 54.341 54.341 54.372 -0.031 RESID 46 (N): CB 36.674 36.674 38.699 -2.025 RESID 46 (N): H 9.127 9.127 8.759 0.368 RESID 47 (G): N 110.314 110.314 108.064 2.250 RESID 47 (G): CA 45.630 45.630 45.509 0.121 RESID 47 (G): H 7.542 7.542 8.926 -1.384 RESID 48 (F): N 116.701 116.701 118.576 -1.875 RESID 48 (F): HA 5.142 5.142 4.809 0.333 RESID 48 (F): CA 57.500 57.500 56.253 1.247 RESID 48 (F): CB 38.328 38.328 41.156 -2.828 RESID 48 (F): H 7.800 7.800 7.595 0.205 RESID 49 (M): N 117.710 117.710 117.974 -0.264 RESID 49 (M): HA 5.027 5.027 4.581 0.446 RESID 49 (M): CA 55.009 55.009 53.246 1.763 RESID 49 (M): CB 35.120 35.120 33.520 1.600 RESID 49 (M): H 8.363 8.363 7.070 1.293 RESID 50 (I): N 110.774 110.774 113.285 -2.511 RESID 50 (I): HA 4.867 4.867 4.830 0.037 RESID 50 (I): CA 59.735 59.735 59.291 0.444 RESID 50 (I): CB 40.261 40.261 40.887 -0.626 RESID 50 (I): H 7.749 7.749 7.651 0.098 RESID 51 (Q): N 127.997 127.997 124.470 3.527 RESID 51 (Q): HA 5.201 5.201 5.005 0.196 RESID 51 (Q): CA 54.052 54.052 53.808 0.244 RESID 51 (Q): CB 31.684 31.684 32.764 -1.080 RESID 51 (Q): H 9.198 9.198 8.270 0.928 RESID 52 (G): N 111.413 111.413 107.922 3.491 RESID 52 (G): CA 45.293 45.293 44.120 1.173 RESID 52 (G): H 8.037 8.037 8.526 -0.489 RESID 53 (G): N 106.177 106.177 107.608 -1.431 RESID 53 (G): CA 46.077 46.077 45.874 0.203 RESID 53 (G): H 8.334 8.334 8.298 0.036 RESID 54 (G): N 129.939 129.939 106.418 23.521 RESID 54 (G): CA 44.412 44.412 44.553 -0.141 RESID 54 (G): H 9.068 9.068 7.764 1.304 RESID 55 (F): N 121.195 121.195 116.550 4.645 RESID 55 (F): HA 4.887 4.887 5.118 -0.231 RESID 55 (F): CA 56.698 56.698 55.962 0.736 RESID 55 (F): CB 41.846 41.846 42.540 -0.694 RESID 55 (F): H 9.329 9.329 7.331 1.998 RESID 56 (E): N 120.126 120.126 120.205 -0.079 RESID 56 (E): HA 4.848 4.848 4.997 -0.149 RESID 56 (E): CA 54.199 54.199 53.871 0.328 RESID 56 (E): CB 29.452 29.452 29.813 -0.361 RESID 56 (E): H 8.531 8.531 8.362 0.169 RESID 57 (P): HA 3.990 3.990 4.354 -0.364 RESID 57 (P): CA 64.863 64.863 64.037 0.826 RESID 57 (P): CB 30.868 30.868 31.703 -0.835 RESID 58 (G): N 113.477 113.477 104.148 9.329 RESID 58 (G): CA 44.366 44.366 44.242 0.124 RESID 58 (G): H 9.454 9.454 7.943 1.511 RESID 59 (M): N 114.007 114.007 116.732 -2.725 RESID 59 (M): HA 3.946 3.946 3.913 0.033 RESID 59 (M): CA 54.650 54.650 56.322 -1.672 RESID 59 (M): CB 25.875 25.875 29.423 -3.548 RESID 59 (M): H 8.027 8.027 7.972 0.055 RESID 60 (K): N 120.420 120.420 120.294 0.126 RESID 60 (K): HA 4.466 4.466 4.530 -0.064 RESID 60 (K): CA 54.958 54.958 55.594 -0.636 RESID 60 (K): CB 32.310 32.310 33.224 -0.914 RESID 60 (K): H 6.996 6.996 7.630 -0.634 RESID 61 (Q): N 130.250 130.250 125.801 4.449 RESID 61 (Q): HA 3.386 3.386 4.159 -0.773 RESID 61 (Q): CA 56.779 56.779 56.612 0.167 RESID 61 (Q): CB 28.441 28.441 29.436 -0.995 RESID 61 (Q): H 8.965 8.965 8.778 0.187 RESID 62 (K): N 126.196 126.196 126.048 0.148 RESID 62 (K): HA 4.130 4.130 4.283 -0.153 RESID 62 (K): CA 56.690 56.690 55.795 0.895 RESID 62 (K): CB 32.772 32.772 33.157 -0.385 RESID 62 (K): H 7.323 7.323 7.732 -0.409 RESID 63 (A): N 127.588 127.588 124.046 3.542 RESID 63 (A): HA 4.284 4.284 4.514 -0.230 RESID 63 (A): CA 52.645 52.645 51.685 0.960 RESID 63 (A): CB 18.373 18.373 17.353 1.020 RESID 63 (A): H 8.458 8.458 8.675 -0.217 RESID 64 (T): N 111.370 111.370 113.240 -1.870 RESID 64 (T): HA 4.550 4.550 3.975 0.575 RESID 64 (T): CA 60.554 60.554 62.691 -2.138 RESID 64 (T): CB 71.700 71.700 69.270 2.430 RESID 64 (T): H 8.122 8.122 7.671 0.451 RESID 65 (K): N 118.451 118.451 126.034 -7.583 RESID 65 (K): HA 4.419 4.419 4.481 -0.062 RESID 65 (K): CA 55.346 55.346 54.694 0.652 RESID 65 (K): CB 32.482 32.482 35.297 -2.815 RESID 65 (K): H 7.879 7.879 8.235 -0.356 RESID 66 (E): N 118.805 118.805 119.093 -0.288 RESID 66 (E): HA 4.157 4.157 4.108 0.049 RESID 66 (E): CA 55.882 55.882 56.518 -0.636 RESID 66 (E): CB 28.350 28.350 27.879 0.471 RESID 66 (E): H 7.872 7.872 8.529 -0.657 RESID 67 (P): HA 4.854 4.854 4.339 0.515 RESID 67 (P): CA 62.155 62.155 63.539 -1.384 RESID 67 (P): CB 32.690 32.690 32.035 0.655 RESID 68 (I): N 112.686 112.686 120.824 -8.138 RESID 68 (I): HA 4.437 4.437 4.471 -0.034 RESID 68 (I): CA 58.971 58.971 59.263 -0.291 RESID 68 (I): CB 41.525 41.525 40.188 1.337 RESID 68 (I): H 8.235 8.235 8.000 0.235 RESID 69 (K): N 121.199 121.199 123.492 -2.293 RESID 69 (K): HA 3.941 3.941 4.600 -0.659 RESID 69 (K): CA 55.060 55.060 55.639 -0.579 RESID 69 (K): CB 32.140 32.140 32.986 -0.846 RESID 69 (K): H 7.849 7.849 8.417 -0.568 RESID 70 (N): N 126.585 126.585 120.341 6.244 RESID 70 (N): HA 4.222 4.222 4.762 -0.540 RESID 70 (N): CA 53.328 53.328 53.531 -0.203 RESID 70 (N): CB 37.137 37.137 39.024 -1.887 RESID 70 (N): H 10.816 10.816 8.869 1.947 RESID 71 (E): N 126.223 126.223 125.211 1.012 RESID 71 (E): HA 4.653 4.653 4.560 0.093 RESID 71 (E): CA 55.597 55.597 56.585 -0.988 RESID 71 (E): CB 29.780 29.780 29.543 0.237 RESID 71 (E): H 8.202 8.202 8.922 -0.720 RESID 72 (A): N 120.736 120.736 123.386 -2.650 RESID 72 (A): HA 4.232 4.232 4.186 0.046 RESID 72 (A): CA 55.120 55.120 54.765 0.355 RESID 72 (A): CB 18.506 18.506 18.970 -0.464 RESID 72 (A): H 9.149 9.149 8.620 0.529 RESID 73 (N): N 114.744 114.744 116.086 -1.342 RESID 73 (N): HA 3.181 3.181 3.229 -0.048 RESID 73 (N): CA 52.331 52.331 53.924 -1.593 RESID 73 (N): CB 34.676 34.676 37.478 -2.802 RESID 73 (N): H 7.892 7.892 8.379 -0.487 RESID 74 (N): N 119.796 119.796 117.745 2.051 RESID 74 (N): HA 4.379 4.379 4.518 -0.139 RESID 74 (N): CA 52.767 52.767 53.117 -0.351 RESID 74 (N): CB 38.415 38.415 38.005 0.410 RESID 74 (N): H 8.408 8.408 7.628 0.780 RESID 75 (G): N 108.891 108.891 107.915 0.976 RESID 75 (G): CA 45.627 45.627 45.236 0.391 RESID 75 (G): H 7.971 7.971 7.686 0.285 RESID 76 (L): N 120.602 120.602 119.728 0.874 RESID 76 (L): HA 4.311 4.311 4.316 -0.005 RESID 76 (L): CA 54.599 54.599 55.019 -0.420 RESID 76 (L): CB 41.088 41.088 42.702 -1.614 RESID 76 (L): H 7.734 7.734 8.078 -0.344 RESID 77 (K): N 121.982 121.982 119.170 2.812 RESID 77 (K): HA 4.450 4.450 4.780 -0.330 RESID 77 (K): CA 55.001 55.001 54.803 0.198 RESID 77 (K): CB 34.700 34.700 35.602 -0.902 RESID 77 (K): H 8.161 8.161 8.210 -0.049 RESID 78 (N): N 124.764 124.764 123.035 1.729 RESID 78 (N): HA 4.667 4.667 5.034 -0.367 RESID 78 (N): CA 54.314 54.314 53.281 1.034 RESID 78 (N): CB 37.130 37.130 39.185 -2.055 RESID 78 (N): H 9.564 9.564 9.362 0.202 RESID 79 (T): N 114.955 114.955 112.934 2.021 RESID 79 (T): HA 4.263 4.263 4.899 -0.636 RESID 79 (T): CA 60.774 60.774 59.539 1.235 RESID 79 (T): CB 70.347 70.347 71.829 -1.482 RESID 79 (T): H 8.190 8.190 8.413 -0.223 RESID 80 (R): N 124.080 124.080 122.564 1.516 RESID 80 (R): HA 3.203 3.203 3.954 -0.751 RESID 80 (R): CA 58.487 58.487 57.732 0.755 RESID 80 (R): CB 28.909 28.909 29.569 -0.660 RESID 80 (R): H 9.203 9.203 8.752 0.451 RESID 81 (G): N 115.741 115.741 113.721 2.020 RESID 81 (G): CA 45.071 45.071 45.119 -0.048 RESID 81 (G): H 8.976 8.976 9.215 -0.239 RESID 82 (T): N 110.362 110.362 110.596 -0.234 RESID 82 (T): HA 4.623 4.623 4.649 -0.026 RESID 82 (T): CA 61.694 61.694 59.410 2.284 RESID 82 (T): CB 72.230 72.230 71.560 0.670 RESID 82 (T): H 8.070 8.070 7.591 0.479 RESID 83 (L): N 121.341 121.341 122.432 -1.091 RESID 83 (L): HA 5.219 5.219 5.327 -0.108 RESID 83 (L): CA 54.350 54.350 53.837 0.512 RESID 83 (L): CB 43.519 43.519 45.925 -2.406 RESID 83 (L): H 7.918 7.918 8.379 -0.461 RESID 84 (A): N 121.663 121.663 123.720 -2.057 RESID 84 (A): HA 5.517 5.517 5.272 0.245 RESID 84 (A): CA 49.069 49.069 49.772 -0.703 RESID 84 (A): CB 23.985 23.985 22.697 1.288 RESID 84 (A): H 8.053 8.053 7.898 0.155 RESID 85 (M): N 115.338 115.338 119.810 -4.472 RESID 85 (M): HA 5.241 5.241 4.723 0.518 RESID 85 (M): CA 52.707 52.707 55.350 -2.643 RESID 85 (M): CB 29.801 29.801 33.776 -3.975 RESID 85 (M): H 7.539 7.539 8.079 -0.540 RESID 86 (A): N 126.558 126.558 127.077 -0.519 RESID 86 (A): HA 4.683 4.683 4.686 -0.003 RESID 86 (A): CA 51.207 51.207 51.227 -0.020 RESID 86 (A): CB 19.416 19.416 20.424 -1.008 RESID 86 (A): H 8.287 8.287 8.766 -0.479 RESID 87 (R): N 113.623 113.623 120.858 -7.235 RESID 87 (R): HA 4.634 4.634 4.752 -0.118 RESID 87 (R): CA 55.768 55.768 55.746 0.022 RESID 87 (R): CB 29.722 29.722 32.141 -2.419 RESID 87 (R): H 8.031 8.031 8.736 -0.705 RESID 88 (T): N 111.627 111.627 116.163 -4.536 RESID 88 (T): HA 4.624 4.624 4.301 0.323 RESID 88 (T): CA 60.554 60.554 64.851 -4.297 RESID 88 (T): CB 68.430 68.430 69.689 -1.259 RESID 88 (T): H 7.892 7.892 8.556 -0.664 RESID 89 (Q): N 117.361 117.361 117.753 -0.392 RESID 89 (Q): HA 3.851 3.851 4.408 -0.557 RESID 89 (Q): CA 58.911 58.911 56.449 2.462 RESID 89 (Q): CB 28.370 28.370 30.220 -1.850 RESID 89 (Q): H 8.188 8.188 8.086 0.102 RESID 90 (A): N 122.998 122.998 124.068 -1.070 RESID 90 (A): HA 4.345 4.345 4.649 -0.303 RESID 90 (A): CA 49.726 49.726 50.799 -1.073 RESID 90 (A): CB 17.174 17.174 17.953 -0.779 RESID 90 (A): H 7.962 7.962 8.053 -0.091 RESID 91 (P): HA 3.468 3.468 3.940 -0.472 RESID 91 (P): CA 65.437 65.437 63.919 1.518 RESID 91 (P): CB 29.969 29.969 31.584 -1.615 RESID 92 (H): N 118.470 118.470 114.896 3.574 RESID 92 (H): HA 4.824 4.824 4.967 -0.143 RESID 92 (H): CA 54.201 54.201 55.096 -0.895 RESID 92 (H): CB 28.309 28.309 29.311 -1.002 RESID 92 (H): H 7.977 7.977 8.001 -0.024 RESID 93 (S): N 108.425 108.425 114.865 -6.440 RESID 93 (S): HA 4.380 4.380 4.659 -0.279 RESID 93 (S): CA 57.696 57.696 57.848 -0.152 RESID 93 (S): CB 65.924 65.924 63.730 2.194 RESID 93 (S): H 6.374 6.374 7.953 -1.579 RESID 94 (A): N 130.109 130.109 127.019 3.090 RESID 94 (A): HA 4.276 4.276 4.879 -0.603 RESID 94 (A): CA 54.173 54.173 51.788 2.385 RESID 94 (A): CB 20.366 20.366 17.510 2.856 RESID 94 (A): H 8.543 8.543 7.563 0.980 RESID 95 (T): N 110.794 110.794 111.531 -0.737 RESID 95 (T): HA 4.722 4.722 4.144 0.578 RESID 95 (T): CA 59.725 59.725 64.924 -5.199 RESID 95 (T): CB 70.157 70.157 69.542 0.615 RESID 95 (T): H 8.925 8.925 8.027 0.898 RESID 96 (A): N 121.615 121.615 120.587 1.028 RESID 96 (A): HA 4.427 4.427 4.780 -0.353 RESID 96 (A): CA 51.536 51.536 52.152 -0.616 RESID 96 (A): CB 23.216 23.216 19.985 3.231 RESID 96 (A): H 7.954 7.954 8.475 -0.521 RESID 97 (Q): N 115.548 115.548 120.216 -4.668 RESID 97 (Q): HA 4.629 4.629 4.936 -0.307 RESID 97 (Q): CA 57.388 57.388 56.774 0.614 RESID 97 (Q): CB 30.757 30.757 29.450 1.307 RESID 97 (Q): H 7.866 7.866 8.202 -0.336 RESID 98 (F): N 117.593 117.593 119.098 -1.505 RESID 98 (F): HA 5.788 5.788 5.620 0.168 RESID 98 (F): CA 54.655 54.655 55.571 -0.916 RESID 98 (F): CB 43.225 43.225 43.303 -0.078 RESID 98 (F): H 7.623 7.623 8.388 -0.765 RESID 99 (F): N 116.226 116.226 114.214 2.012 RESID 99 (F): HA 5.732 5.732 5.238 0.494 RESID 99 (F): CA 55.049 55.049 55.755 -0.706 RESID 99 (F): CB 44.020 44.020 42.132 1.888 RESID 99 (F): H 9.518 9.518 8.552 0.966 RESID 100 (I): N 117.687 117.687 120.389 -2.702 RESID 100 (I): HA 4.827 4.827 4.786 0.041 RESID 100 (I): CA 59.349 59.349 60.145 -0.796 RESID 100 (I): CB 39.669 39.669 39.509 0.160 RESID 100 (I): H 9.136 9.136 8.568 0.568 RESID 101 (N): N 126.524 126.524 128.237 -1.713 RESID 101 (N): HA 4.459 4.459 4.741 -0.282 RESID 101 (N): CA 55.733 55.733 53.336 2.397 RESID 101 (N): CB 39.926 39.926 37.737 2.189 RESID 101 (N): H 8.877 8.877 9.229 -0.352 RESID 102 (V): N 117.660 117.660 124.384 -6.724 RESID 102 (V): HA 4.411 4.411 3.921 0.490 RESID 102 (V): CA 61.907 61.907 63.880 -1.974 RESID 102 (V): CB 30.370 30.370 32.787 -2.417 RESID 102 (V): H 7.700 7.700 7.653 0.047 RESID 103 (V): N 116.637 116.637 111.151 5.486 RESID 103 (V): HA 4.353 4.353 4.461 -0.108 RESID 103 (V): CA 59.659 59.659 58.771 0.888 RESID 103 (V): CB 35.510 35.510 34.064 1.446 RESID 103 (V): H 7.753 7.753 7.031 0.722 RESID 104 (D): N 118.510 118.510 121.947 -3.437 RESID 104 (D): HA 4.255 4.255 4.646 -0.391 RESID 104 (D): CA 55.500 55.500 55.022 0.478 RESID 104 (D): CB 39.088 39.088 41.379 -2.291 RESID 104 (D): H 8.171 8.171 8.513 -0.342 RESID 105 (N): N 128.132 128.132 124.821 3.311 RESID 105 (N): HA 5.079 5.079 4.813 0.266 RESID 105 (N): CA 51.529 51.529 51.552 -0.023 RESID 105 (N): CB 39.135 39.135 38.758 0.377 RESID 105 (N): H 8.352 8.352 8.109 0.243 RESID 106 (D): N 121.636 121.636 122.577 -0.941 RESID 106 (D): HA 4.271 4.271 4.248 0.023 RESID 106 (D): CA 56.787 56.787 57.913 -1.126 RESID 106 (D): CB 39.805 39.805 41.059 -1.254 RESID 106 (D): H 8.203 8.203 8.854 -0.651 RESID 107 (F): N 114.525 114.525 114.778 -0.253 RESID 107 (F): HA 4.498 4.498 4.364 0.134 RESID 107 (F): CA 57.395 57.395 59.208 -1.813 RESID 107 (F): CB 36.780 36.780 38.077 -1.297 RESID 107 (F): H 7.388 7.388 7.846 -0.458 RESID 108 (L): N 121.576 121.576 118.373 3.203 RESID 108 (L): HA 4.466 4.466 4.450 0.016 RESID 108 (L): CA 54.478 54.478 55.408 -0.930 RESID 108 (L): CB 42.099 42.099 41.254 0.845 RESID 108 (L): H 7.163 7.163 7.499 -0.336 RESID 109 (N): N 116.121 116.121 117.891 -1.770 RESID 109 (N): HA 5.149 5.149 4.947 0.202 RESID 109 (N): CA 52.970 52.970 53.240 -0.270 RESID 109 (N): CB 38.119 38.119 39.188 -1.069 RESID 109 (N): H 7.312 7.312 7.841 -0.529 RESID 110 (F): N 124.182 124.182 119.792 4.390 RESID 110 (F): HA 4.252 4.252 4.668 -0.416 RESID 110 (F): CA 59.055 59.055 59.279 -0.224 RESID 110 (F): CB 39.793 39.793 40.558 -0.765 RESID 110 (F): H 8.825 8.825 8.812 0.013 RESID 111 (S): N 122.136 122.136 118.369 3.767 RESID 111 (S): HA 4.179 4.179 4.476 -0.297 RESID 111 (S): CA 57.521 57.521 57.749 -0.229 RESID 111 (S): CB 64.617 64.617 63.715 0.902 RESID 111 (S): H 9.456 9.456 7.410 2.046 RESID 112 (G): N 110.435 110.435 108.211 2.224 RESID 112 (G): CA 45.378 45.378 44.961 0.417 RESID 112 (G): H 5.514 5.514 7.197 -1.683 RESID 113 (E): N 118.926 118.926 117.016 1.910 RESID 113 (E): HA 2.647 2.647 3.643 -0.996 RESID 113 (E): CA 54.970 54.970 57.213 -2.243 RESID 113 (E): CB 26.663 26.663 29.434 -2.771 RESID 113 (E): H 7.862 7.862 7.893 -0.031 RESID 114 (S): N 119.323 119.323 113.950 5.373 RESID 114 (S): HA 4.625 4.625 4.785 -0.160 RESID 114 (S): CA 56.279 56.279 55.857 0.422 RESID 114 (S): H 7.621 7.621 7.686 -0.065 RESID 115 (L): N 122.373 122.373 127.521 -5.148 RESID 115 (L): HA 4.117 4.117 4.129 -0.012 RESID 115 (L): CA 58.960 58.960 57.093 1.867 RESID 115 (L): CB 41.125 41.125 42.031 -0.906 RESID 115 (L): H 8.745 8.745 8.983 -0.238 RESID 116 (Q): N 114.490 114.490 116.454 -1.964 RESID 116 (Q): HA 4.262 4.262 4.354 -0.092 RESID 116 (Q): CA 57.127 57.127 56.281 0.846 RESID 116 (Q): CB 28.197 28.197 28.886 -0.689 RESID 116 (Q): H 8.292 8.292 8.071 0.221 RESID 117 (G): N 109.729 109.729 108.329 1.400 RESID 117 (G): CA 45.541 45.541 45.173 0.368 RESID 117 (G): H 7.832 7.832 8.299 -0.467 RESID 118 (W): N 123.807 123.807 123.328 0.479 RESID 118 (W): HA 4.314 4.314 5.185 -0.871 RESID 118 (W): CA 62.294 62.294 54.288 8.006 RESID 118 (W): CB 30.167 30.167 28.500 1.667 RESID 118 (W): H 7.801 7.801 7.829 -0.028 RESID 119 (G): N 124.815 124.815 110.421 14.394 RESID 119 (G): CA 45.319 45.319 44.995 0.324 RESID 119 (G): H 7.438 7.438 8.607 -1.169 RESID 120 (Y): N 119.720 119.720 118.169 1.551 RESID 120 (Y): HA 5.202 5.202 5.055 0.147 RESID 120 (Y): CA 57.319 57.319 57.056 0.263 RESID 120 (Y): CB 39.739 39.739 42.723 -2.984 RESID 120 (Y): H 8.281 8.281 8.593 -0.312 RESID 121 (C): N 126.117 126.117 122.195 3.922 RESID 121 (C): HA 4.239 4.239 4.765 -0.526 RESID 121 (C): CA 59.697 59.697 58.257 1.440 RESID 121 (C): CB 28.010 28.010 29.693 -1.683 RESID 121 (C): H 9.818 9.818 9.178 0.640 RESID 122 (V): N 106.168 106.168 129.489 -23.321 RESID 122 (V): HA 4.563 4.563 4.228 0.335 RESID 122 (V): CA 62.650 62.650 63.055 -0.405 RESID 122 (V): CB 31.479 31.479 30.215 1.264 RESID 122 (V): H 9.382 9.382 9.000 0.382 RESID 123 (F): N 118.398 118.398 125.398 -7.000 RESID 123 (F): HA 4.861 4.861 4.577 0.284 RESID 123 (F): CA 54.939 54.939 57.681 -2.742 RESID 123 (F): CB 41.640 41.640 39.663 1.977 RESID 123 (F): H 7.842 7.842 8.327 -0.485 RESID 124 (A): N 124.412 124.412 118.504 5.908 RESID 124 (A): HA 3.650 3.650 3.616 0.034 RESID 124 (A): CA 50.759 50.759 50.491 0.268 RESID 124 (A): CB 22.635 22.635 20.670 1.965 RESID 124 (A): H 7.327 7.327 7.003 0.324 RESID 125 (E): N 115.272 115.272 117.945 -2.673 RESID 125 (E): HA 4.771 4.771 4.689 0.082 RESID 125 (E): CA 54.651 54.651 54.017 0.634 RESID 125 (E): CB 32.770 32.770 33.505 -0.735 RESID 125 (E): H 8.223 8.223 8.080 0.143 RESID 126 (V): N 123.948 123.948 121.250 2.698 RESID 126 (V): HA 3.909 3.909 3.922 -0.013 RESID 126 (V): CA 63.265 63.265 63.422 -0.157 RESID 126 (V): CB 31.810 31.810 32.465 -0.655 RESID 126 (V): H 8.786 8.786 8.293 0.493 RESID 127 (V): N 123.644 123.644 126.609 -2.965 RESID 127 (V): HA 4.350 4.350 4.235 0.115 RESID 127 (V): CA 61.494 61.494 63.334 -1.840 RESID 127 (V): CB 32.482 32.482 32.932 -0.450 RESID 127 (V): H 9.096 9.096 8.928 0.168 RESID 128 (D): N 121.165 121.165 119.106 2.059 RESID 128 (D): HA 4.922 4.922 4.816 0.106 RESID 128 (D): CA 54.401 54.401 53.905 0.496 RESID 128 (D): CB 43.049 43.049 44.335 -1.286 RESID 128 (D): H 7.719 7.719 7.730 -0.011 RESID 129 (G): N 110.821 110.821 108.707 2.114 RESID 129 (G): CA 45.761 45.761 45.617 0.144 RESID 129 (G): H 8.276 8.276 8.913 -0.637 RESID 130 (M): N 122.991 122.991 120.669 2.322 RESID 130 (M): HA 4.468 4.468 4.240 0.228 RESID 130 (M): CA 55.953 55.953 56.949 -0.996 RESID 130 (M): CB 28.771 28.771 31.196 -2.425 RESID 130 (M): H 8.945 8.945 8.436 0.509 RESID 131 (D): N 117.183 117.183 118.220 -1.037 RESID 131 (D): HA 4.245 4.245 4.430 -0.185 RESID 131 (D): CA 56.639 56.639 57.501 -0.862 RESID 131 (D): CB 38.678 38.678 40.517 -1.839 RESID 131 (D): H 8.924 8.924 8.710 0.214 RESID 132 (V): N 124.340 124.340 119.353 4.987 RESID 132 (V): HA 3.439 3.439 3.747 -0.308 RESID 132 (V): CA 66.015 66.015 65.611 0.404 RESID 132 (V): CB 30.781 30.781 32.080 -1.299 RESID 132 (V): H 7.222 7.222 7.540 -0.318 RESID 133 (V): N 121.730 121.730 120.835 0.895 RESID 133 (V): HA 3.018 3.018 3.392 -0.374 RESID 133 (V): CA 67.076 67.076 66.692 0.384 RESID 133 (V): CB 30.820 30.820 31.479 -0.659 RESID 133 (V): H 7.367 7.367 7.732 -0.365 RESID 134 (D): N 117.555 117.555 116.945 0.610 RESID 134 (D): HA 4.250 4.250 4.378 -0.128 RESID 134 (D): CA 56.263 56.263 56.336 -0.073 RESID 134 (D): CB 39.812 39.812 40.992 -1.180 RESID 134 (D): H 8.411 8.411 8.411 -0.000 RESID 135 (K): N 122.646 122.646 118.883 3.763 RESID 135 (K): HA 4.001 4.001 4.162 -0.161 RESID 135 (K): CA 58.908 58.908 57.885 1.023 RESID 135 (K): CB 32.010 32.010 32.194 -0.184 RESID 135 (K): H 7.418 7.418 7.203 0.215 RESID 136 (I): N 121.613 121.613 118.298 3.315 RESID 136 (I): HA 3.062 3.062 3.522 -0.460 RESID 136 (I): CA 65.307 65.307 65.418 -0.111 RESID 136 (I): CB 37.299 37.299 37.732 -0.433 RESID 136 (I): H 8.075 8.075 8.188 -0.113 RESID 137 (K): N 113.499 113.499 115.930 -2.431 RESID 137 (K): HA 3.744 3.744 4.171 -0.427 RESID 137 (K): CA 57.888 57.888 57.756 0.132 RESID 137 (K): CB 31.355 31.355 32.049 -0.694 RESID 137 (K): H 7.976 7.976 7.534 0.442 RESID 138 (G): N 104.829 104.829 106.876 -2.047 RESID 138 (G): CA 44.181 44.181 45.264 -1.083 RESID 138 (G): H 6.858 6.858 7.625 -0.767 RESID 139 (V): N 116.189 116.189 117.194 -1.005 RESID 139 (V): HA 4.083 4.083 4.041 0.042 RESID 139 (V): CA 61.744 61.744 64.055 -2.311 RESID 139 (V): CB 32.850 32.850 32.394 0.456 RESID 139 (V): H 7.220 7.220 7.734 -0.514 RESID 140 (A): N 123.097 123.097 121.697 1.400 RESID 140 (A): HA 4.282 4.282 4.688 -0.406 RESID 140 (A): CA 52.850 52.850 52.376 0.474 RESID 140 (A): CB 18.372 18.372 20.360 -1.988 RESID 140 (A): H 8.262 8.262 7.924 0.338 RESID 141 (T): N 113.326 113.326 112.399 0.927 RESID 141 (T): HA 4.925 4.925 4.532 0.393 RESID 141 (T): CA 59.382 59.382 60.174 -0.792 RESID 141 (T): CB 73.286 73.286 71.396 1.890 RESID 141 (T): H 8.278 8.278 8.022 0.256 RESID 142 (G): N 107.299 107.299 108.686 -1.387 RESID 142 (G): CA 45.172 45.172 45.656 -0.484 RESID 142 (G): H 8.484 8.484 8.576 -0.092 RESID 143 (R): N 120.230 120.230 122.284 -2.054 RESID 143 (R): HA 4.797 4.797 4.199 0.598 RESID 143 (R): CA 55.200 55.200 56.260 -1.060 RESID 143 (R): CB 31.351 31.351 30.950 0.402 RESID 143 (R): H 8.185 8.185 8.372 -0.187 RESID 144 (S): N 119.429 119.429 119.437 -0.008 RESID 144 (S): HA 4.466 4.466 4.635 -0.169 RESID 144 (S): CA 56.856 56.856 57.167 -0.311 RESID 144 (S): CB 63.174 63.174 65.595 -2.421 RESID 144 (S): H 8.427 8.427 8.600 -0.173 RESID 145 (G): N 117.736 117.736 107.780 9.956 RESID 145 (G): CA 46.686 46.686 46.597 0.089 RESID 145 (G): H 8.902 8.902 8.940 -0.038 RESID 146 (M): N 125.723 125.723 118.131 7.592 RESID 146 (M): HA 4.315 4.315 4.397 -0.082 RESID 146 (M): CA 55.431 55.431 56.141 -0.710 RESID 146 (M): H 8.827 8.827 7.429 1.398 RESID 147 (H): N 121.581 121.581 116.261 5.320 RESID 147 (H): HA 4.424 4.424 4.823 -0.399 RESID 147 (H): CA 56.075 56.075 55.324 0.751 RESID 147 (H): CB 31.593 31.593 32.440 -0.847 RESID 147 (H): H 8.010 8.010 8.132 -0.122 RESID 148 (Q): N 121.305 121.305 123.604 -2.299 RESID 148 (Q): HA 4.470 4.470 4.364 0.106 RESID 148 (Q): CA 54.464 54.464 55.342 -0.878 RESID 148 (Q): CB 31.691 31.691 30.019 1.672 RESID 148 (Q): H 8.681 8.681 8.622 0.059 RESID 149 (D): N 117.085 117.085 119.032 -1.947 RESID 149 (D): CB 39.479 39.479 40.204 -0.725 RESID 149 (D): H 8.635 8.635 8.766 -0.131 RESID 150 (V): N 120.313 120.313 112.074 8.239 RESID 150 (V): HA 4.379 4.379 4.650 -0.271 RESID 150 (V): CA 59.168 59.168 57.945 1.223 RESID 150 (V): CB 33.080 33.080 34.300 -1.220 RESID 150 (V): H 8.470 8.470 7.432 1.038 RESID 151 (P): HA 4.414 4.414 4.588 -0.174 RESID 151 (P): CA 63.936 63.936 62.881 1.055 RESID 151 (P): CB 32.176 32.176 32.682 -0.506 RESID 152 (K): N 125.675 125.675 120.260 5.415 RESID 152 (K): HA 3.871 3.871 4.254 -0.383 RESID 152 (K): CA 58.601 58.601 57.161 1.440 RESID 152 (K): CB 31.785 31.785 32.466 -0.681 RESID 152 (K): H 8.169 8.169 8.525 -0.356 RESID 153 (E): N 119.081 119.081 121.459 -2.378 RESID 153 (E): HA 4.395 4.395 4.321 0.074 RESID 153 (E): CA 54.216 54.216 55.491 -1.275 RESID 153 (E): CB 30.738 30.738 30.610 0.128 RESID 153 (E): H 7.960 7.960 8.088 -0.128 RESID 154 (D): N 121.884 121.884 122.167 -0.283 RESID 154 (D): HA 4.232 4.232 4.590 -0.358 RESID 154 (D): CA 56.100 56.100 53.574 2.526 RESID 154 (D): CB 40.540 40.540 40.740 -0.200 RESID 154 (D): H 8.149 8.149 8.612 -0.463 RESID 155 (V): N 129.777 129.777 125.375 4.402 RESID 155 (V): HA 4.439 4.439 4.510 -0.071 RESID 155 (V): CA 62.311 62.311 61.311 1.000 RESID 155 (V): CB 31.469 31.469 30.770 0.699 RESID 155 (V): H 10.043 10.043 8.594 1.450 RESID 156 (I): N 125.807 125.807 123.899 1.908 RESID 156 (I): HA 4.412 4.412 5.268 -0.856 RESID 156 (I): CA 60.685 60.685 58.650 2.035 RESID 156 (I): CB 42.914 42.914 42.528 0.386 RESID 156 (I): H 8.252 8.252 9.226 -0.974 RESID 157 (I): N 126.581 126.581 126.449 0.132 RESID 157 (I): HA 3.679 3.679 4.177 -0.498 RESID 157 (I): CA 62.505 62.505 61.918 0.587 RESID 157 (I): CB 36.372 36.372 36.648 -0.276 RESID 157 (I): H 9.168 9.168 9.174 -0.006 RESID 158 (E): N 130.185 130.185 128.666 1.519 RESID 158 (E): HA 4.040 4.040 4.278 -0.238 RESID 158 (E): CA 58.906 58.906 58.399 0.507 RESID 158 (E): CB 29.998 29.998 30.794 -0.796 RESID 158 (E): H 8.910 8.910 8.690 0.220 RESID 159 (S): N 108.037 108.037 111.793 -3.756 RESID 159 (S): HA 4.399 4.399 4.884 -0.485 RESID 159 (S): CA 57.505 57.505 57.123 0.382 RESID 159 (S): CB 64.403 64.403 64.698 -0.295 RESID 159 (S): H 7.772 7.772 8.392 -0.620 RESID 160 (V): N 119.790 119.790 121.354 -1.564 RESID 160 (V): HA 5.175 5.175 5.290 -0.115 RESID 160 (V): CA 60.565 60.565 60.978 -0.413 RESID 160 (V): CB 35.015 35.015 35.503 -0.488 RESID 160 (V): H 7.681 7.681 8.491 -0.810 RESID 161 (T): N 122.628 122.628 122.241 0.387 RESID 161 (T): HA 4.662 4.662 4.775 -0.113 RESID 161 (T): CA 61.452 61.452 61.296 0.156 RESID 161 (T): CB 70.781 70.781 71.941 -1.159 RESID 161 (T): H 8.817 8.817 9.218 -0.401 RESID 162 (V): N 129.304 129.304 126.765 2.539 RESID 162 (V): HA 4.487 4.487 4.464 0.023 RESID 162 (V): CA 61.757 61.757 61.787 -0.030 RESID 162 (V): CB 32.482 32.482 31.704 0.778 RESID 162 (V): H 9.075 9.075 8.606 0.469 RESID 163 (S): N 123.979 123.979 124.047 -0.068 RESID 163 (S): HA 4.601 4.601 4.673 -0.072 RESID 163 (S): CA 57.521 57.521 56.757 0.764 RESID 163 (S): CB 64.409 64.409 64.775 -0.366 RESID 163 (S): H 8.727 8.727 8.814 -0.087 N HA C CA CB H RESID 3 (T): -1.885 0.131 ----- -0.345 0.514 -0.212 RESID 4 (F): -1.104 -0.224 ----- -0.572 -0.804 0.331 RESID 5 (H): 1.301 0.451 ----- -1.597 -4.085 -0.263 RESID 6 (T): 0.320 1.199 ----- 1.218 0.926 -0.394 RESID 7 (N): -0.628 -0.022 ----- 0.038 -3.281 0.625 RESID 8 (H): 2.385 -0.343 ----- 1.063 1.266 1.358 RESID 9 (G): 0.059 ----- ----- -1.058 ----- -0.328 RESID 10 (D): 1.793 0.873 ----- -0.932 0.247 0.433 RESID 11 (I): -2.979 -0.337 ----- 1.260 -0.449 -0.024 RESID 12 (V): 4.803 -0.351 ----- 1.714 -2.854 0.064 RESID 13 (I): 2.252 -0.124 ----- 0.143 -0.374 0.498 RESID 14 (K): 0.041 0.132 ----- -0.646 0.429 -0.073 RESID 15 (T): -4.081 -0.052 ----- -0.964 -0.292 -0.070 RESID 16 (F): -1.295 0.528 ----- -1.435 -0.540 -0.543 RESID 17 (D): -2.756 -0.795 ----- 0.386 -2.007 0.897 RESID 18 (D): -7.221 -0.153 ----- -1.279 -0.903 -0.070 RESID 19 (K): 1.100 0.006 ----- -0.585 0.249 -0.131 RESID 20 (A): 2.110 -0.419 ----- -0.849 -0.591 -0.644 RESID 21 (P): ----- 0.149 ----- 0.596 -0.267 ----- RESID 22 (E): 4.141 -0.143 ----- 0.536 -0.450 1.750 RESID 23 (T): 4.555 -0.527 ----- -0.340 -1.123 0.632 RESID 24 (V): 3.591 -0.266 ----- 1.673 -0.583 0.855 RESID 25 (K): 0.620 -0.057 ----- 0.640 -0.180 -0.841 RESID 26 (N): -1.009 -0.255 ----- 0.816 2.543 0.000 RESID 27 (F): -1.864 0.028 ----- -0.773 0.678 0.207 RESID 28 (L): 1.293 -0.182 ----- -0.208 -0.159 0.634 RESID 29 (D): 1.888 0.023 ----- -0.001 -1.533 -0.060 RESID 30 (Y): -0.508 -0.152 ----- 0.538 0.221 -0.464 RESID 31 (C): -1.669 -0.158 ----- 0.780 -0.280 0.241 RESID 32 (R): 1.700 -0.279 ----- 1.142 0.278 0.877 RESID 33 (E): 0.138 -0.153 ----- -0.097 -0.891 0.118 RESID 34 (G): 0.256 ----- ----- 0.107 ----- -0.449 RESID 35 (F): 3.237 -0.480 ----- 0.730 -0.065 -0.117 RESID 36 (Y): -3.639 0.189 ----- -1.222 -0.462 -0.369 RESID 37 (N): 3.167 -0.561 ----- -0.189 -2.580 -0.674 RESID 38 (N): -0.262 -0.360 ----- 0.176 0.867 0.669 RESID 39 (T): -2.905 -0.290 ----- -0.030 1.460 -0.114 RESID 40 (I): -5.811 0.510 ----- 0.457 -2.197 -0.392 RESID 41 (F): -0.427 0.299 ----- 1.149 -0.116 -0.447 RESID 42 (H): 2.545 -0.168 ----- -0.179 1.510 -0.005 RESID 43 (R): 6.581 -0.053 ----- 0.509 -1.797 -0.353 RESID 44 (V): 7.034 -0.259 ----- 1.795 0.604 0.489 RESID 45 (I): 0.316 -0.220 ----- 0.590 -1.977 0.132 RESID 46 (N): 0.891 -0.401 ----- -0.031 -2.025 0.368 RESID 47 (G): 2.250 ----- ----- 0.121 ----- -1.384 RESID 48 (F): -1.875 0.333 ----- 1.247 -2.828 0.205 RESID 49 (M): -0.264 0.446 ----- 1.763 1.600 1.293 RESID 50 (I): -2.511 0.037 ----- 0.444 -0.626 0.098 RESID 51 (Q): 3.527 0.196 ----- 0.244 -1.080 0.928 RESID 52 (G): 3.491 ----- ----- 1.173 ----- -0.489 RESID 53 (G): -1.431 ----- ----- 0.203 ----- 0.036 RESID 54 (G): 23.521 ----- ----- -0.141 ----- 1.304 RESID 55 (F): 4.645 -0.231 ----- 0.736 -0.694 1.998 RESID 56 (E): -0.079 -0.149 ----- 0.328 -0.361 0.169 RESID 57 (P): ----- -0.364 ----- 0.826 -0.835 ----- RESID 58 (G): 9.329 ----- ----- 0.124 ----- 1.511 RESID 59 (M): -2.725 0.033 ----- -1.672 -3.548 0.055 RESID 60 (K): 0.126 -0.064 ----- -0.636 -0.914 -0.634 RESID 61 (Q): 4.449 -0.773 ----- 0.167 -0.995 0.187 RESID 62 (K): 0.148 -0.153 ----- 0.895 -0.385 -0.409 RESID 63 (A): 3.542 -0.230 ----- 0.960 1.020 -0.217 RESID 64 (T): -1.870 0.575 ----- -2.138 2.430 0.451 RESID 65 (K): -7.583 -0.062 ----- 0.652 -2.815 -0.356 RESID 66 (E): -0.288 0.049 ----- -0.636 0.471 -0.657 RESID 67 (P): ----- 0.515 ----- -1.384 0.655 ----- RESID 68 (I): -8.138 -0.034 ----- -0.291 1.337 0.235 RESID 69 (K): -2.293 -0.659 ----- -0.579 -0.846 -0.568 RESID 70 (N): 6.244 -0.540 ----- -0.203 -1.887 1.947 RESID 71 (E): 1.012 0.093 ----- -0.988 0.237 -0.720 RESID 72 (A): -2.650 0.046 ----- 0.355 -0.464 0.529 RESID 73 (N): -1.342 -0.048 ----- -1.593 -2.802 -0.487 RESID 74 (N): 2.051 -0.139 ----- -0.351 0.410 0.780 RESID 75 (G): 0.976 ----- ----- 0.391 ----- 0.285 RESID 76 (L): 0.874 -0.005 ----- -0.420 -1.614 -0.344 RESID 77 (K): 2.812 -0.330 ----- 0.198 -0.902 -0.049 RESID 78 (N): 1.729 -0.367 ----- 1.034 -2.055 0.202 RESID 79 (T): 2.021 -0.636 ----- 1.235 -1.482 -0.223 RESID 80 (R): 1.516 -0.751 ----- 0.755 -0.660 0.451 RESID 81 (G): 2.020 ----- ----- -0.048 ----- -0.239 RESID 82 (T): -0.234 -0.026 ----- 2.284 0.670 0.479 RESID 83 (L): -1.091 -0.108 ----- 0.512 -2.406 -0.461 RESID 84 (A): -2.057 0.245 ----- -0.703 1.288 0.155 RESID 85 (M): -4.472 0.518 ----- -2.643 -3.975 -0.540 RESID 86 (A): -0.519 -0.003 ----- -0.020 -1.008 -0.479 RESID 87 (R): -7.235 -0.118 ----- 0.022 -2.419 -0.705 RESID 88 (T): -4.536 0.323 ----- -4.297 -1.259 -0.664 RESID 89 (Q): -0.392 -0.557 ----- 2.462 -1.850 0.102 RESID 90 (A): -1.070 -0.303 ----- -1.073 -0.779 -0.091 RESID 91 (P): ----- -0.472 ----- 1.518 -1.615 ----- RESID 92 (H): 3.574 -0.143 ----- -0.895 -1.002 -0.024 RESID 93 (S): -6.440 -0.279 ----- -0.152 2.194 -1.579 RESID 94 (A): 3.090 -0.603 ----- 2.385 2.856 0.980 RESID 95 (T): -0.737 0.578 ----- -5.199 0.615 0.898 RESID 96 (A): 1.028 -0.353 ----- -0.616 3.231 -0.521 RESID 97 (Q): -4.668 -0.307 ----- 0.614 1.307 -0.336 RESID 98 (F): -1.505 0.168 ----- -0.916 -0.078 -0.765 RESID 99 (F): 2.012 0.494 ----- -0.706 1.888 0.966 RESID 100 (I): -2.702 0.041 ----- -0.796 0.160 0.568 RESID 101 (N): -1.713 -0.282 ----- 2.397 2.189 -0.352 RESID 102 (V): -6.724 0.490 ----- -1.974 -2.417 0.047 RESID 103 (V): 5.486 -0.108 ----- 0.888 1.446 0.722 RESID 104 (D): -3.437 -0.391 ----- 0.478 -2.291 -0.342 RESID 105 (N): 3.311 0.266 ----- -0.023 0.377 0.243 RESID 106 (D): -0.941 0.023 ----- -1.126 -1.254 -0.651 RESID 107 (F): -0.253 0.134 ----- -1.813 -1.297 -0.458 RESID 108 (L): 3.203 0.016 ----- -0.930 0.845 -0.336 RESID 109 (N): -1.770 0.202 ----- -0.270 -1.069 -0.529 RESID 110 (F): 4.390 -0.416 ----- -0.224 -0.765 0.013 RESID 111 (S): 3.767 -0.297 ----- -0.229 0.902 2.046 RESID 112 (G): 2.224 ----- ----- 0.417 ----- -1.683 RESID 113 (E): 1.910 -0.996 ----- -2.243 -2.771 -0.031 RESID 114 (S): 5.373 -0.160 ----- 0.422 ----- -0.065 RESID 115 (L): -5.148 -0.012 ----- 1.867 -0.906 -0.238 RESID 116 (Q): -1.964 -0.092 ----- 0.846 -0.689 0.221 RESID 117 (G): 1.400 ----- ----- 0.368 ----- -0.467 RESID 118 (W): 0.479 -0.871 ----- 8.006 1.667 -0.028 RESID 119 (G): 14.394 ----- ----- 0.324 ----- -1.169 RESID 120 (Y): 1.551 0.147 ----- 0.263 -2.984 -0.312 RESID 121 (C): 3.922 -0.526 ----- 1.440 -1.683 0.640 RESID 122 (V): -23.321 0.335 ----- -0.405 1.264 0.382 RESID 123 (F): -7.000 0.284 ----- -2.742 1.977 -0.485 RESID 124 (A): 5.908 0.034 ----- 0.268 1.965 0.324 RESID 125 (E): -2.673 0.082 ----- 0.634 -0.735 0.143 RESID 126 (V): 2.698 -0.013 ----- -0.157 -0.655 0.493 RESID 127 (V): -2.965 0.115 ----- -1.840 -0.450 0.168 RESID 128 (D): 2.059 0.106 ----- 0.496 -1.286 -0.011 RESID 129 (G): 2.114 ----- ----- 0.144 ----- -0.637 RESID 130 (M): 2.322 0.228 ----- -0.996 -2.425 0.509 RESID 131 (D): -1.037 -0.185 ----- -0.862 -1.839 0.214 RESID 132 (V): 4.987 -0.308 ----- 0.404 -1.299 -0.318 RESID 133 (V): 0.895 -0.374 ----- 0.384 -0.659 -0.365 RESID 134 (D): 0.610 -0.128 ----- -0.073 -1.180 -0.000 RESID 135 (K): 3.763 -0.161 ----- 1.023 -0.184 0.215 RESID 136 (I): 3.315 -0.460 ----- -0.111 -0.433 -0.113 RESID 137 (K): -2.431 -0.427 ----- 0.132 -0.694 0.442 RESID 138 (G): -2.047 ----- ----- -1.083 ----- -0.767 RESID 139 (V): -1.005 0.042 ----- -2.311 0.456 -0.514 RESID 140 (A): 1.400 -0.406 ----- 0.474 -1.988 0.338 RESID 141 (T): 0.927 0.393 ----- -0.792 1.890 0.256 RESID 142 (G): -1.387 ----- ----- -0.484 ----- -0.092 RESID 143 (R): -2.054 0.598 ----- -1.060 0.402 -0.187 RESID 144 (S): -0.008 -0.169 ----- -0.311 -2.421 -0.173 RESID 145 (G): 9.956 ----- ----- 0.089 ----- -0.038 RESID 146 (M): 7.592 -0.082 ----- -0.710 ----- 1.398 RESID 147 (H): 5.320 -0.399 ----- 0.751 -0.847 -0.122 RESID 148 (Q): -2.299 0.106 ----- -0.878 1.672 0.059 RESID 149 (D): -1.947 ----- ----- ----- -0.725 -0.131 RESID 150 (V): 8.239 -0.271 ----- 1.223 -1.220 1.038 RESID 151 (P): ----- -0.174 ----- 1.055 -0.506 ----- RESID 152 (K): 5.415 -0.383 ----- 1.440 -0.681 -0.356 RESID 153 (E): -2.378 0.074 ----- -1.275 0.128 -0.128 RESID 154 (D): -0.283 -0.358 ----- 2.526 -0.200 -0.463 RESID 155 (V): 4.402 -0.071 ----- 1.000 0.699 1.450 RESID 156 (I): 1.908 -0.856 ----- 2.035 0.386 -0.974 RESID 157 (I): 0.132 -0.498 ----- 0.587 -0.276 -0.006 RESID 158 (E): 1.519 -0.238 ----- 0.507 -0.796 0.220 RESID 159 (S): -3.756 -0.485 ----- 0.382 -0.295 -0.620 RESID 160 (V): -1.564 -0.115 ----- -0.413 -0.488 -0.810 RESID 161 (T): 0.387 -0.113 ----- 0.156 -1.159 -0.401 RESID 162 (V): 2.539 0.023 ----- -0.030 0.778 0.469 RESID 163 (S): -0.068 -0.072 ----- 0.764 -0.366 -0.087 DATA CS_STAT_INFO N RMS: 4.420 ppm Count: 157 Average Difference: -0.546 +/- 4.400 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 161 Average Difference: 0.085 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 161 Average Difference: -0.051 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 144 Average Difference: 0.454 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 157 Average Difference: -0.035 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 121.201 2.575 RESID 2 (V): HA 4.775 4.775 4.746 0.029 RESID 2 (V): CA 61.024 61.024 61.220 -0.196 RESID 2 (V): CB 35.131 35.131 34.407 0.724 RESID 2 (V): H 8.961 8.961 9.006 -0.045 RESID 3 (T): N 121.749 121.749 124.459 -2.710 RESID 3 (T): HA 5.053 5.053 4.862 0.191 RESID 3 (T): CA 61.176 61.176 61.714 -0.538 RESID 3 (T): CB 70.356 70.356 69.592 0.764 RESID 3 (T): H 8.912 8.912 9.134 -0.222 RESID 4 (F): N 125.726 125.726 126.767 -1.041 RESID 4 (F): HA 4.795 4.795 4.949 -0.154 RESID 4 (F): CA 54.011 54.011 55.115 -1.104 RESID 4 (F): CB 38.721 38.721 39.684 -0.963 RESID 4 (F): H 9.442 9.442 9.059 0.383 RESID 5 (H): N 125.337 125.337 124.065 1.272 RESID 5 (H): HA 5.349 5.349 4.954 0.396 RESID 5 (H): CA 54.308 54.308 55.525 -1.217 RESID 5 (H): CB 26.517 26.517 30.110 -3.593 RESID 5 (H): H 8.897 8.897 9.341 -0.444 RESID 6 (T): N 115.752 115.752 115.610 0.142 RESID 6 (T): HA 6.126 6.126 4.944 1.182 RESID 6 (T): CA 60.220 60.220 58.600 1.620 RESID 6 (T): CB 72.515 72.515 71.060 1.455 RESID 6 (T): H 7.881 7.881 8.208 -0.327 RESID 7 (N): N 119.451 119.451 119.550 -0.099 RESID 7 (N): HA 4.575 4.575 4.601 -0.026 RESID 7 (N): CA 54.493 54.493 54.413 0.080 RESID 7 (N): CB 35.334 35.334 38.516 -3.182 RESID 7 (N): H 9.334 9.334 8.572 0.762 RESID 8 (H): N 118.490 118.490 116.318 2.172 RESID 8 (H): HA 4.491 4.491 4.849 -0.358 RESID 8 (H): CA 56.790 56.790 55.587 1.203 RESID 8 (H): CB 32.634 32.634 31.433 1.201 RESID 8 (H): H 8.663 8.663 7.191 1.472 RESID 9 (G): N 108.550 108.550 108.305 0.245 RESID 9 (G): CA 43.600 43.600 44.707 -1.107 RESID 9 (G): H 7.320 7.320 7.701 -0.381 RESID 10 (D): N 123.900 123.900 123.022 0.878 RESID 10 (D): HA 5.620 5.620 4.843 0.777 RESID 10 (D): CA 54.310 54.310 55.209 -0.898 RESID 10 (D): CB 41.500 41.500 41.265 0.235 RESID 10 (D): H 8.857 8.857 8.432 0.425 RESID 11 (I): N 121.150 121.150 123.516 -2.366 RESID 11 (I): HA 4.336 4.336 4.629 -0.293 RESID 11 (I): CA 61.276 61.276 60.086 1.190 RESID 11 (I): CB 41.659 41.659 42.343 -0.684 RESID 11 (I): H 8.638 8.638 8.673 -0.035 RESID 12 (V): N 129.487 129.487 124.668 4.819 RESID 12 (V): HA 4.531 4.531 4.783 -0.252 RESID 12 (V): CA 62.310 62.310 60.394 1.916 RESID 12 (V): CB 32.242 32.242 34.579 -2.337 RESID 12 (V): H 8.771 8.771 8.818 -0.047 RESID 13 (I): N 127.702 127.702 126.548 1.154 RESID 13 (I): HA 4.670 4.670 4.710 -0.040 RESID 13 (I): CA 59.738 59.738 59.587 0.151 RESID 13 (I): CB 41.559 41.559 41.547 0.012 RESID 13 (I): H 9.527 9.527 9.061 0.466 RESID 14 (K): N 126.574 126.574 126.380 0.194 RESID 14 (K): HA 4.777 4.777 4.574 0.203 RESID 14 (K): CA 53.843 53.843 54.344 -0.501 RESID 14 (K): CB 35.500 35.500 35.137 0.363 RESID 14 (K): H 8.684 8.684 8.779 -0.095 RESID 15 (T): N 113.811 113.811 117.891 -4.080 RESID 15 (T): HA 4.130 4.130 4.201 -0.071 RESID 15 (T): CA 59.806 59.806 60.999 -1.193 RESID 15 (T): CB 69.319 69.319 69.555 -0.236 RESID 15 (T): H 8.343 8.343 8.465 -0.122 RESID 16 (F): N 122.611 122.611 123.611 -1.000 RESID 16 (F): HA 5.275 5.275 4.757 0.518 RESID 16 (F): CA 53.290 53.290 54.673 -1.383 RESID 16 (F): CB 36.370 36.370 37.036 -0.666 RESID 16 (F): H 8.315 8.315 8.789 -0.474 RESID 17 (D): N 120.182 120.182 122.435 -2.253 RESID 17 (D): HA 3.762 3.762 4.560 -0.798 RESID 17 (D): CA 57.958 57.958 57.696 0.262 RESID 17 (D): CB 38.949 38.949 40.864 -1.915 RESID 17 (D): H 9.106 9.106 8.146 0.960 RESID 18 (D): N 111.686 111.686 117.544 -5.858 RESID 18 (D): HA 4.375 4.375 4.563 -0.188 RESID 18 (D): CA 55.023 55.023 56.194 -1.171 RESID 18 (D): CB 39.763 39.763 40.857 -1.094 RESID 18 (D): H 8.584 8.584 8.737 -0.153 RESID 19 (K): N 118.003 118.003 116.495 1.508 RESID 19 (K): HA 4.436 4.436 4.433 0.003 RESID 19 (K): CA 55.387 55.387 55.761 -0.374 RESID 19 (K): CB 33.867 33.867 33.525 0.342 RESID 19 (K): H 7.333 7.333 7.370 -0.037 RESID 20 (A): N 123.657 123.657 121.664 1.993 RESID 20 (A): HA 4.618 4.618 5.048 -0.430 RESID 20 (A): CA 50.117 50.117 50.825 -0.708 RESID 20 (A): CB 18.235 18.235 18.934 -0.699 RESID 20 (A): H 7.560 7.560 8.204 -0.644 RESID 21 (P): HA 4.424 4.424 4.353 0.071 RESID 21 (P): CA 66.277 66.277 65.599 0.678 RESID 21 (P): CB 31.508 31.508 31.967 -0.459 RESID 22 (E): N 122.557 122.557 118.647 3.910 RESID 22 (E): HA 4.012 4.012 4.176 -0.164 RESID 22 (E): CA 59.624 59.624 59.065 0.559 RESID 22 (E): CB 28.480 28.480 29.055 -0.575 RESID 22 (E): H 9.855 9.855 8.178 1.677 RESID 23 (T): N 122.201 122.201 118.213 3.988 RESID 23 (T): HA 3.584 3.584 3.998 -0.414 RESID 23 (T): CA 66.554 66.554 67.100 -0.547 RESID 23 (T): CB 67.614 67.614 68.883 -1.269 RESID 23 (T): H 9.390 9.390 8.702 0.688 RESID 24 (V): N 125.111 125.111 120.980 4.131 RESID 24 (V): HA 3.485 3.485 3.802 -0.317 RESID 24 (V): CA 68.307 68.307 66.441 1.866 RESID 24 (V): CB 30.889 30.889 31.070 -0.181 RESID 24 (V): H 9.359 9.359 8.592 0.767 RESID 25 (K): N 121.050 121.050 120.718 0.332 RESID 25 (K): HA 3.868 3.868 3.989 -0.121 RESID 25 (K): CA 60.239 60.239 59.441 0.798 RESID 25 (K): CB 31.697 31.697 31.930 -0.233 RESID 25 (K): H 7.686 7.686 8.496 -0.810 RESID 26 (N): N 116.337 116.337 117.666 -1.329 RESID 26 (N): HA 4.056 4.056 4.414 -0.358 RESID 26 (N): CA 56.559 56.559 56.198 0.361 RESID 26 (N): CB 40.692 40.692 38.430 2.262 RESID 26 (N): H 7.535 7.535 7.814 -0.279 RESID 27 (F): N 119.858 119.858 122.014 -2.156 RESID 27 (F): HA 4.539 4.539 4.489 0.050 RESID 27 (F): CA 60.933 60.933 61.236 -0.303 RESID 27 (F): CB 39.831 39.831 39.027 0.804 RESID 27 (F): H 7.867 7.867 8.093 -0.226 RESID 28 (L): N 120.761 120.761 119.764 0.997 RESID 28 (L): HA 3.743 3.743 3.743 0.000 RESID 28 (L): CA 57.868 57.868 58.025 -0.157 RESID 28 (L): CB 41.254 41.254 41.315 -0.060 RESID 28 (L): H 9.377 9.377 8.730 0.647 RESID 29 (D): N 121.607 121.607 119.391 2.216 RESID 29 (D): HA 4.295 4.295 4.270 0.025 RESID 29 (D): CA 57.829 57.829 57.634 0.195 RESID 29 (D): CB 39.026 39.026 40.291 -1.265 RESID 29 (D): H 8.374 8.374 8.533 -0.159 RESID 30 (Y): N 118.959 118.959 119.451 -0.492 RESID 30 (Y): HA 4.005 4.005 4.218 -0.213 RESID 30 (Y): CA 61.747 61.747 61.588 0.159 RESID 30 (Y): CB 37.739 37.739 37.940 -0.201 RESID 30 (Y): H 7.287 7.287 7.541 -0.254 RESID 31 (C): N 116.202 116.202 117.847 -1.645 RESID 31 (C): HA 4.034 4.034 4.202 -0.168 RESID 31 (C): CA 64.403 64.403 63.930 0.473 RESID 31 (C): CB 27.221 27.221 27.159 0.062 RESID 31 (C): H 8.336 8.336 8.366 -0.030 RESID 32 (R): N 121.949 121.949 120.403 1.546 RESID 32 (R): HA 3.862 3.862 4.127 -0.265 RESID 32 (R): CA 59.719 59.719 58.556 1.163 RESID 32 (R): CB 30.374 30.374 29.986 0.388 RESID 32 (R): H 9.077 9.077 8.270 0.807 RESID 33 (E): N 116.667 116.667 116.633 0.034 RESID 33 (E): HA 4.187 4.187 4.345 -0.158 RESID 33 (E): CA 56.448 56.448 56.337 0.111 RESID 33 (E): CB 29.258 29.258 29.958 -0.700 RESID 33 (E): H 7.920 7.920 7.589 0.331 RESID 34 (G): N 107.273 107.273 107.051 0.222 RESID 34 (G): CA 45.398 45.398 45.290 0.108 RESID 34 (G): H 7.533 7.533 7.987 -0.454 RESID 35 (F): N 122.134 122.134 122.074 0.060 RESID 35 (F): HA 3.665 3.665 4.052 -0.387 RESID 35 (F): CA 61.605 61.605 61.794 -0.189 RESID 35 (F): CB 40.070 40.070 39.442 0.628 RESID 35 (F): H 8.129 8.129 8.322 -0.193 RESID 36 (Y): N 111.250 111.250 114.212 -2.962 RESID 36 (Y): HA 4.324 4.324 4.224 0.100 RESID 36 (Y): CA 57.678 57.678 58.607 -0.929 RESID 36 (Y): CB 37.460 37.460 37.958 -0.498 RESID 36 (Y): H 7.355 7.355 8.363 -1.008 RESID 37 (N): N 121.890 121.890 119.715 2.175 RESID 37 (N): HA 3.825 3.825 4.533 -0.708 RESID 37 (N): CA 54.179 54.179 54.248 -0.069 RESID 37 (N): CB 35.855 35.855 38.067 -2.212 RESID 37 (N): H 7.106 7.106 7.630 -0.524 RESID 38 (N): N 121.572 121.572 116.736 4.836 RESID 38 (N): HA 4.048 4.048 4.369 -0.321 RESID 38 (N): CA 54.720 54.720 54.443 0.277 RESID 38 (N): CB 38.538 38.538 38.021 0.517 RESID 38 (N): H 9.235 9.235 8.959 0.276 RESID 39 (T): N 104.540 104.540 108.930 -4.390 RESID 39 (T): HA 5.006 5.006 5.094 -0.088 RESID 39 (T): CA 59.979 59.979 61.045 -1.066 RESID 39 (T): CB 72.789 72.789 69.701 3.088 RESID 39 (T): H 7.328 7.328 7.565 -0.237 RESID 40 (I): N 108.904 108.904 117.448 -8.544 RESID 40 (I): HA 5.669 5.669 5.089 0.580 RESID 40 (I): CA 58.800 58.800 59.250 -0.450 RESID 40 (I): CB 39.724 39.724 40.128 -0.404 RESID 40 (I): H 7.943 7.943 8.640 -0.697 RESID 41 (F): N 122.068 122.068 122.287 -0.219 RESID 41 (F): HA 4.960 4.960 4.553 0.407 RESID 41 (F): CA 58.817 58.817 57.585 1.232 RESID 41 (F): CB 37.410 37.410 37.119 0.291 RESID 41 (F): H 8.289 8.289 8.530 -0.241 RESID 42 (H): N 121.477 121.477 118.025 3.452 RESID 42 (H): HA 4.276 4.276 4.423 -0.147 RESID 42 (H): CA 56.598 56.598 56.410 0.188 RESID 42 (H): CB 31.663 31.663 30.189 1.474 RESID 42 (H): H 7.862 7.862 7.719 0.143 RESID 43 (R): N 123.403 123.403 118.825 4.578 RESID 43 (R): HA 4.616 4.616 4.874 -0.258 RESID 43 (R): CA 55.318 55.318 55.476 -0.158 RESID 43 (R): CB 32.275 32.275 33.702 -1.427 RESID 43 (R): H 6.933 6.933 7.309 -0.376 RESID 44 (V): N 129.359 129.359 125.043 4.316 RESID 44 (V): HA 4.140 4.140 4.485 -0.345 RESID 44 (V): CA 62.374 62.374 60.780 1.594 RESID 44 (V): CB 35.191 35.191 35.022 0.169 RESID 44 (V): H 9.023 9.023 8.905 0.118 RESID 45 (I): N 126.532 126.532 125.009 1.523 RESID 45 (I): HA 4.236 4.236 4.527 -0.291 RESID 45 (I): CA 60.464 60.464 59.754 0.710 RESID 45 (I): CB 39.950 39.950 41.837 -1.887 RESID 45 (I): H 8.243 8.243 8.038 0.205 RESID 46 (N): N 128.015 128.015 127.408 0.607 RESID 46 (N): HA 4.161 4.161 4.569 -0.408 RESID 46 (N): CA 54.341 54.341 54.077 0.264 RESID 46 (N): CB 36.674 36.674 38.640 -1.966 RESID 46 (N): H 9.127 9.127 8.733 0.394 RESID 47 (G): N 110.314 110.314 107.266 3.048 RESID 47 (G): CA 45.630 45.630 45.535 0.095 RESID 47 (G): H 7.542 7.542 8.861 -1.319 RESID 48 (F): N 116.701 116.701 118.749 -2.048 RESID 48 (F): HA 5.142 5.142 4.814 0.328 RESID 48 (F): CA 57.500 57.500 56.216 1.284 RESID 48 (F): CB 38.328 38.328 41.106 -2.778 RESID 48 (F): H 7.800 7.800 7.644 0.156 RESID 49 (M): N 117.710 117.710 117.919 -0.209 RESID 49 (M): HA 5.027 5.027 4.534 0.493 RESID 49 (M): CA 55.009 55.009 53.184 1.825 RESID 49 (M): CB 35.120 35.120 33.249 1.871 RESID 49 (M): H 8.363 8.363 7.006 1.357 RESID 50 (I): N 110.774 110.774 113.408 -2.634 RESID 50 (I): HA 4.867 4.867 4.902 -0.035 RESID 50 (I): CA 59.735 59.735 59.341 0.394 RESID 50 (I): CB 40.261 40.261 40.595 -0.334 RESID 50 (I): H 7.749 7.749 7.703 0.046 RESID 51 (Q): N 127.997 127.997 125.326 2.671 RESID 51 (Q): HA 5.201 5.201 4.952 0.249 RESID 51 (Q): CA 54.052 54.052 53.881 0.171 RESID 51 (Q): CB 31.684 31.684 32.739 -1.055 RESID 51 (Q): H 9.198 9.198 8.419 0.779 RESID 52 (G): N 111.413 111.413 106.935 4.478 RESID 52 (G): CA 45.293 45.293 44.202 1.091 RESID 52 (G): H 8.037 8.037 8.453 -0.416 RESID 53 (G): N 106.177 106.177 107.439 -1.262 RESID 53 (G): CA 46.077 46.077 45.948 0.129 RESID 53 (G): H 8.334 8.334 8.062 0.272 RESID 54 (G): N 129.939 129.939 106.582 23.357 RESID 54 (G): CA 44.412 44.412 44.509 -0.097 RESID 54 (G): H 9.068 9.068 8.010 1.058 RESID 55 (F): N 121.195 121.195 116.455 4.740 RESID 55 (F): HA 4.887 4.887 5.134 -0.247 RESID 55 (F): CA 56.698 56.698 56.188 0.510 RESID 55 (F): CB 41.846 41.846 42.550 -0.704 RESID 55 (F): H 9.329 9.329 7.375 1.954 RESID 56 (E): N 120.126 120.126 120.597 -0.471 RESID 56 (E): HA 4.848 4.848 5.168 -0.320 RESID 56 (E): CA 54.199 54.199 53.194 1.005 RESID 56 (E): CB 29.452 29.452 29.875 -0.423 RESID 56 (E): H 8.531 8.531 8.394 0.137 RESID 57 (P): HA 3.990 3.990 4.344 -0.354 RESID 57 (P): CA 64.863 64.863 64.547 0.316 RESID 57 (P): CB 30.868 30.868 31.423 -0.555 RESID 58 (G): N 113.477 113.477 106.113 7.364 RESID 58 (G): CA 44.366 44.366 44.093 0.273 RESID 58 (G): H 9.454 9.454 7.985 1.469 RESID 59 (M): N 114.007 114.007 116.686 -2.679 RESID 59 (M): HA 3.946 3.946 3.990 -0.044 RESID 59 (M): CA 54.650 54.650 56.250 -1.600 RESID 59 (M): CB 25.875 25.875 29.415 -3.540 RESID 59 (M): H 8.027 8.027 7.880 0.147 RESID 60 (K): N 120.420 120.420 119.603 0.817 RESID 60 (K): HA 4.466 4.466 4.609 -0.143 RESID 60 (K): CA 54.958 54.958 55.413 -0.455 RESID 60 (K): CB 32.310 32.310 33.118 -0.808 RESID 60 (K): H 6.996 6.996 7.690 -0.694 RESID 61 (Q): N 130.250 130.250 125.509 4.741 RESID 61 (Q): HA 3.386 3.386 3.982 -0.596 RESID 61 (Q): CA 56.779 56.779 56.463 0.316 RESID 61 (Q): CB 28.441 28.441 29.425 -0.984 RESID 61 (Q): H 8.965 8.965 8.754 0.211 RESID 62 (K): N 126.196 126.196 125.822 0.374 RESID 62 (K): HA 4.130 4.130 4.205 -0.075 RESID 62 (K): CA 56.690 56.690 55.980 0.710 RESID 62 (K): CB 32.772 32.772 32.999 -0.227 RESID 62 (K): H 7.323 7.323 7.562 -0.239 RESID 63 (A): N 127.588 127.588 123.979 3.609 RESID 63 (A): HA 4.284 4.284 4.553 -0.269 RESID 63 (A): CA 52.645 52.645 51.484 1.161 RESID 63 (A): CB 18.373 18.373 17.575 0.798 RESID 63 (A): H 8.458 8.458 8.676 -0.218 RESID 64 (T): N 111.370 111.370 113.449 -2.079 RESID 64 (T): HA 4.550 4.550 3.964 0.586 RESID 64 (T): CA 60.554 60.554 62.653 -2.099 RESID 64 (T): CB 71.700 71.700 69.039 2.661 RESID 64 (T): H 8.122 8.122 7.622 0.500 RESID 65 (K): N 118.451 118.451 126.469 -8.018 RESID 65 (K): HA 4.419 4.419 4.535 -0.116 RESID 65 (K): CA 55.346 55.346 55.028 0.318 RESID 65 (K): CB 32.482 32.482 35.669 -3.187 RESID 65 (K): H 7.879 7.879 8.415 -0.536 RESID 66 (E): N 118.805 118.805 119.588 -0.783 RESID 66 (E): HA 4.157 4.157 4.105 0.052 RESID 66 (E): CA 55.882 55.882 56.233 -0.351 RESID 66 (E): CB 28.350 28.350 28.079 0.271 RESID 66 (E): H 7.872 7.872 8.636 -0.764 RESID 67 (P): HA 4.854 4.854 4.399 0.455 RESID 67 (P): CA 62.155 62.155 63.134 -0.979 RESID 67 (P): CB 32.690 32.690 32.259 0.431 RESID 68 (I): N 112.686 112.686 118.676 -5.990 RESID 68 (I): HA 4.437 4.437 4.434 0.003 RESID 68 (I): CA 58.971 58.971 59.360 -0.389 RESID 68 (I): CB 41.525 41.525 41.571 -0.046 RESID 68 (I): H 8.235 8.235 7.981 0.254 RESID 69 (K): N 121.199 121.199 123.509 -2.310 RESID 69 (K): HA 3.941 3.941 4.496 -0.555 RESID 69 (K): CA 55.060 55.060 56.478 -1.418 RESID 69 (K): CB 32.140 32.140 32.455 -0.315 RESID 69 (K): H 7.849 7.849 8.594 -0.745 RESID 70 (N): N 126.585 126.585 120.530 6.055 RESID 70 (N): HA 4.222 4.222 4.400 -0.178 RESID 70 (N): CA 53.328 53.328 55.700 -2.372 RESID 70 (N): CB 37.137 37.137 39.192 -2.055 RESID 70 (N): H 10.816 10.816 8.891 1.925 RESID 71 (E): N 126.223 126.223 113.571 12.652 RESID 71 (E): HA 4.653 4.653 4.208 0.445 RESID 71 (E): CA 55.597 55.597 57.923 -2.326 RESID 71 (E): CB 29.780 29.780 27.337 2.443 RESID 71 (E): H 8.202 8.202 8.942 -0.740 RESID 72 (A): N 120.736 120.736 122.045 -1.309 RESID 72 (A): HA 4.232 4.232 4.171 0.061 RESID 72 (A): CA 55.120 55.120 54.730 0.390 RESID 72 (A): CB 18.506 18.506 18.975 -0.469 RESID 72 (A): H 9.149 9.149 8.326 0.823 RESID 73 (N): N 114.744 114.744 116.763 -2.019 RESID 73 (N): HA 3.181 3.181 2.747 0.434 RESID 73 (N): CA 52.331 52.331 53.756 -1.425 RESID 73 (N): CB 34.676 34.676 36.635 -1.959 RESID 73 (N): H 7.892 7.892 8.689 -0.797 RESID 74 (N): N 119.796 119.796 118.110 1.686 RESID 74 (N): HA 4.379 4.379 4.519 -0.140 RESID 74 (N): CA 52.767 52.767 53.187 -0.420 RESID 74 (N): CB 38.415 38.415 38.260 0.155 RESID 74 (N): H 8.408 8.408 7.546 0.862 RESID 75 (G): N 108.891 108.891 108.345 0.546 RESID 75 (G): CA 45.627 45.627 45.314 0.313 RESID 75 (G): H 7.971 7.971 7.588 0.383 RESID 76 (L): N 120.602 120.602 120.974 -0.372 RESID 76 (L): HA 4.311 4.311 4.360 -0.049 RESID 76 (L): CA 54.599 54.599 54.993 -0.394 RESID 76 (L): CB 41.088 41.088 42.792 -1.704 RESID 76 (L): H 7.734 7.734 8.168 -0.434 RESID 77 (K): N 121.982 121.982 119.257 2.725 RESID 77 (K): HA 4.450 4.450 4.772 -0.322 RESID 77 (K): CA 55.001 55.001 54.713 0.288 RESID 77 (K): CB 34.700 34.700 35.565 -0.865 RESID 77 (K): H 8.161 8.161 8.173 -0.012 RESID 78 (N): N 124.764 124.764 123.014 1.750 RESID 78 (N): HA 4.667 4.667 4.862 -0.195 RESID 78 (N): CA 54.314 54.314 53.761 0.552 RESID 78 (N): CB 37.130 37.130 39.150 -2.020 RESID 78 (N): H 9.564 9.564 9.386 0.178 RESID 79 (T): N 114.955 114.955 112.797 2.158 RESID 79 (T): HA 4.263 4.263 4.937 -0.674 RESID 79 (T): CA 60.774 60.774 59.651 1.123 RESID 79 (T): CB 70.347 70.347 72.033 -1.686 RESID 79 (T): H 8.190 8.190 8.415 -0.225 RESID 80 (R): N 124.080 124.080 122.510 1.570 RESID 80 (R): HA 3.203 3.203 4.094 -0.891 RESID 80 (R): CA 58.487 58.487 56.969 1.518 RESID 80 (R): CB 28.909 28.909 29.427 -0.518 RESID 80 (R): H 9.203 9.203 8.775 0.428 RESID 81 (G): N 115.741 115.741 115.488 0.253 RESID 81 (G): CA 45.071 45.071 44.995 0.076 RESID 81 (G): H 8.976 8.976 9.145 -0.169 RESID 82 (T): N 110.362 110.362 110.513 -0.151 RESID 82 (T): HA 4.623 4.623 4.627 -0.004 RESID 82 (T): CA 61.694 61.694 59.735 1.959 RESID 82 (T): CB 72.230 72.230 71.888 0.342 RESID 82 (T): H 8.070 8.070 7.306 0.764 RESID 83 (L): N 121.341 121.341 121.979 -0.638 RESID 83 (L): HA 5.219 5.219 5.364 -0.145 RESID 83 (L): CA 54.350 54.350 53.757 0.593 RESID 83 (L): CB 43.519 43.519 45.800 -2.281 RESID 83 (L): H 7.918 7.918 8.341 -0.423 RESID 84 (A): N 121.663 121.663 123.556 -1.893 RESID 84 (A): HA 5.517 5.517 5.156 0.361 RESID 84 (A): CA 49.069 49.069 49.809 -0.740 RESID 84 (A): CB 23.985 23.985 22.602 1.383 RESID 84 (A): H 8.053 8.053 8.036 0.017 RESID 85 (M): N 115.338 115.338 118.802 -3.464 RESID 85 (M): HA 5.241 5.241 4.721 0.520 RESID 85 (M): CA 52.707 52.707 52.982 -0.275 RESID 85 (M): CB 29.801 29.801 32.757 -2.956 RESID 85 (M): H 7.539 7.539 7.978 -0.439 RESID 86 (A): N 126.558 126.558 125.177 1.381 RESID 86 (A): HA 4.683 4.683 5.010 -0.327 RESID 86 (A): CA 51.207 51.207 51.044 0.163 RESID 86 (A): CB 19.416 19.416 20.941 -1.525 RESID 86 (A): H 8.287 8.287 8.822 -0.535 RESID 87 (R): N 113.623 113.623 120.359 -6.736 RESID 87 (R): HA 4.634 4.634 4.748 -0.114 RESID 87 (R): CA 55.768 55.768 55.454 0.314 RESID 87 (R): CB 29.722 29.722 31.880 -2.158 RESID 87 (R): H 8.031 8.031 8.598 -0.567 RESID 88 (T): N 111.627 111.627 116.064 -4.437 RESID 88 (T): HA 4.624 4.624 4.231 0.393 RESID 88 (T): CA 60.554 60.554 64.682 -4.128 RESID 88 (T): CB 68.430 68.430 69.528 -1.098 RESID 88 (T): H 7.892 7.892 8.461 -0.569 RESID 89 (Q): N 117.361 117.361 115.586 1.775 RESID 89 (Q): HA 3.851 3.851 4.531 -0.680 RESID 89 (Q): CA 58.911 58.911 56.150 2.761 RESID 89 (Q): CB 28.370 28.370 30.711 -2.341 RESID 89 (Q): H 8.188 8.188 8.156 0.032 RESID 90 (A): N 122.998 122.998 124.379 -1.381 RESID 90 (A): HA 4.345 4.345 4.882 -0.537 RESID 90 (A): CA 49.726 49.726 49.195 0.531 RESID 90 (A): CB 17.174 17.174 19.435 -2.261 RESID 90 (A): H 7.962 7.962 7.572 0.390 RESID 91 (P): HA 3.468 3.468 3.948 -0.480 RESID 91 (P): CA 65.437 65.437 64.189 1.248 RESID 91 (P): CB 29.969 29.969 31.575 -1.606 RESID 92 (H): N 118.470 118.470 114.771 3.699 RESID 92 (H): HA 4.824 4.824 4.936 -0.112 RESID 92 (H): CA 54.201 54.201 55.452 -1.251 RESID 92 (H): CB 28.309 28.309 29.002 -0.693 RESID 92 (H): H 7.977 7.977 7.984 -0.007 RESID 93 (S): N 108.425 108.425 114.679 -6.254 RESID 93 (S): HA 4.380 4.380 4.639 -0.259 RESID 93 (S): CA 57.696 57.696 57.870 -0.174 RESID 93 (S): CB 65.924 65.924 63.660 2.264 RESID 93 (S): H 6.374 6.374 7.714 -1.340 RESID 94 (A): N 130.109 130.109 126.784 3.325 RESID 94 (A): HA 4.276 4.276 4.950 -0.674 RESID 94 (A): CA 54.173 54.173 51.279 2.894 RESID 94 (A): CB 20.366 20.366 17.533 2.833 RESID 94 (A): H 8.543 8.543 7.475 1.068 RESID 95 (T): N 110.794 110.794 113.103 -2.309 RESID 95 (T): HA 4.722 4.722 4.250 0.472 RESID 95 (T): CA 59.725 59.725 64.512 -4.787 RESID 95 (T): CB 70.157 70.157 69.320 0.837 RESID 95 (T): H 8.925 8.925 7.820 1.105 RESID 96 (A): N 121.615 121.615 120.857 0.758 RESID 96 (A): HA 4.427 4.427 4.749 -0.322 RESID 96 (A): CA 51.536 51.536 51.513 0.023 RESID 96 (A): CB 23.216 23.216 20.046 3.170 RESID 96 (A): H 7.954 7.954 8.272 -0.318 RESID 97 (Q): N 115.548 115.548 120.472 -4.924 RESID 97 (Q): HA 4.629 4.629 4.857 -0.228 RESID 97 (Q): CA 57.388 57.388 56.338 1.050 RESID 97 (Q): CB 30.757 30.757 29.887 0.870 RESID 97 (Q): H 7.866 7.866 8.188 -0.322 RESID 98 (F): N 117.593 117.593 119.461 -1.868 RESID 98 (F): HA 5.788 5.788 5.559 0.229 RESID 98 (F): CA 54.655 54.655 55.469 -0.815 RESID 98 (F): CB 43.225 43.225 42.983 0.242 RESID 98 (F): H 7.623 7.623 8.400 -0.777 RESID 99 (F): N 116.226 116.226 114.332 1.894 RESID 99 (F): HA 5.732 5.732 5.271 0.461 RESID 99 (F): CA 55.049 55.049 55.564 -0.515 RESID 99 (F): CB 44.020 44.020 42.171 1.849 RESID 99 (F): H 9.518 9.518 8.775 0.743 RESID 100 (I): N 117.687 117.687 120.492 -2.805 RESID 100 (I): HA 4.827 4.827 4.807 0.020 RESID 100 (I): CA 59.349 59.349 60.139 -0.790 RESID 100 (I): CB 39.669 39.669 39.556 0.113 RESID 100 (I): H 9.136 9.136 8.917 0.219 RESID 101 (N): N 126.524 126.524 128.263 -1.739 RESID 101 (N): HA 4.459 4.459 4.764 -0.305 RESID 101 (N): CA 55.733 55.733 53.530 2.203 RESID 101 (N): CB 39.926 39.926 38.118 1.808 RESID 101 (N): H 8.877 8.877 9.154 -0.277 RESID 102 (V): N 117.660 117.660 120.310 -2.650 RESID 102 (V): HA 4.411 4.411 4.061 0.350 RESID 102 (V): CA 61.907 61.907 63.493 -1.586 RESID 102 (V): CB 30.370 30.370 32.555 -2.185 RESID 102 (V): H 7.700 7.700 7.868 -0.168 RESID 103 (V): N 116.637 116.637 113.000 3.637 RESID 103 (V): HA 4.353 4.353 4.470 -0.117 RESID 103 (V): CA 59.659 59.659 58.724 0.935 RESID 103 (V): CB 35.510 35.510 34.804 0.706 RESID 103 (V): H 7.753 7.753 7.057 0.696 RESID 104 (D): N 118.510 118.510 121.399 -2.889 RESID 104 (D): HA 4.255 4.255 4.571 -0.316 RESID 104 (D): CA 55.500 55.500 55.141 0.359 RESID 104 (D): CB 39.088 39.088 41.296 -2.208 RESID 104 (D): H 8.171 8.171 8.540 -0.369 RESID 105 (N): N 128.132 128.132 125.253 2.879 RESID 105 (N): HA 5.079 5.079 4.796 0.283 RESID 105 (N): CA 51.529 51.529 52.011 -0.482 RESID 105 (N): CB 39.135 39.135 39.107 0.028 RESID 105 (N): H 8.352 8.352 8.172 0.180 RESID 106 (D): N 121.636 121.636 122.853 -1.217 RESID 106 (D): HA 4.271 4.271 4.310 -0.039 RESID 106 (D): CA 56.787 56.787 57.091 -0.304 RESID 106 (D): CB 39.805 39.805 41.014 -1.209 RESID 106 (D): H 8.203 8.203 8.901 -0.698 RESID 107 (F): N 114.525 114.525 114.986 -0.461 RESID 107 (F): HA 4.498 4.498 4.357 0.141 RESID 107 (F): CA 57.395 57.395 59.132 -1.737 RESID 107 (F): CB 36.780 36.780 37.931 -1.151 RESID 107 (F): H 7.388 7.388 7.836 -0.448 RESID 108 (L): N 121.576 121.576 118.243 3.333 RESID 108 (L): HA 4.466 4.466 4.487 -0.021 RESID 108 (L): CA 54.478 54.478 55.343 -0.865 RESID 108 (L): CB 42.099 42.099 41.407 0.692 RESID 108 (L): H 7.163 7.163 7.218 -0.055 RESID 109 (N): N 116.121 116.121 117.723 -1.602 RESID 109 (N): HA 5.149 5.149 4.995 0.154 RESID 109 (N): CA 52.970 52.970 52.733 0.237 RESID 109 (N): CB 38.119 38.119 39.266 -1.147 RESID 109 (N): H 7.312 7.312 7.855 -0.543 RESID 110 (F): N 124.182 124.182 120.637 3.545 RESID 110 (F): HA 4.252 4.252 4.581 -0.329 RESID 110 (F): CA 59.055 59.055 59.446 -0.391 RESID 110 (F): CB 39.793 39.793 40.105 -0.312 RESID 110 (F): H 8.825 8.825 8.798 0.027 RESID 111 (S): N 122.136 122.136 119.270 2.866 RESID 111 (S): HA 4.179 4.179 4.426 -0.247 RESID 111 (S): CA 57.521 57.521 57.877 -0.356 RESID 111 (S): CB 64.617 64.617 64.403 0.214 RESID 111 (S): H 9.456 9.456 7.532 1.924 RESID 112 (G): N 110.435 110.435 108.619 1.816 RESID 112 (G): CA 45.378 45.378 45.292 0.086 RESID 112 (G): H 5.514 5.514 7.111 -1.597 RESID 113 (E): N 118.926 118.926 118.598 0.328 RESID 113 (E): HA 2.647 2.647 3.442 -0.795 RESID 113 (E): CA 54.970 54.970 57.311 -2.341 RESID 113 (E): CB 26.663 26.663 29.006 -2.343 RESID 113 (E): H 7.862 7.862 8.012 -0.150 RESID 114 (S): N 119.323 119.323 113.760 5.563 RESID 114 (S): HA 4.625 4.625 4.817 -0.192 RESID 114 (S): CA 56.279 56.279 57.218 -0.939 RESID 114 (S): H 7.621 7.621 7.960 -0.339 RESID 115 (L): N 122.373 122.373 127.988 -5.615 RESID 115 (L): HA 4.117 4.117 4.032 0.085 RESID 115 (L): CA 58.960 58.960 57.409 1.551 RESID 115 (L): CB 41.125 41.125 41.997 -0.872 RESID 115 (L): H 8.745 8.745 9.013 -0.268 RESID 116 (Q): N 114.490 114.490 116.321 -1.831 RESID 116 (Q): HA 4.262 4.262 4.275 -0.013 RESID 116 (Q): CA 57.127 57.127 56.678 0.449 RESID 116 (Q): CB 28.197 28.197 28.436 -0.239 RESID 116 (Q): H 8.292 8.292 8.312 -0.020 RESID 117 (G): N 109.729 109.729 108.988 0.741 RESID 117 (G): CA 45.541 45.541 44.818 0.723 RESID 117 (G): H 7.832 7.832 8.217 -0.385 RESID 118 (W): N 123.807 123.807 123.754 0.053 RESID 118 (W): HA 4.314 4.314 4.821 -0.507 RESID 118 (W): CA 62.294 62.294 54.956 7.338 RESID 118 (W): CB 30.167 30.167 28.168 1.999 RESID 118 (W): H 7.801 7.801 7.746 0.055 RESID 119 (G): N 124.815 124.815 111.324 13.491 RESID 119 (G): CA 45.319 45.319 45.076 0.243 RESID 119 (G): H 7.438 7.438 8.068 -0.630 RESID 120 (Y): N 119.720 119.720 120.344 -0.624 RESID 120 (Y): HA 5.202 5.202 5.052 0.150 RESID 120 (Y): CA 57.319 57.319 56.773 0.546 RESID 120 (Y): CB 39.739 39.739 40.949 -1.210 RESID 120 (Y): H 8.281 8.281 8.449 -0.168 RESID 121 (C): N 126.117 126.117 123.328 2.789 RESID 121 (C): HA 4.239 4.239 4.707 -0.468 RESID 121 (C): CA 59.697 59.697 58.192 1.505 RESID 121 (C): CB 28.010 28.010 29.801 -1.791 RESID 121 (C): H 9.818 9.818 9.024 0.794 RESID 122 (V): N 106.168 106.168 128.796 -22.628 RESID 122 (V): HA 4.563 4.563 4.233 0.330 RESID 122 (V): CA 62.650 62.650 63.024 -0.374 RESID 122 (V): CB 31.479 31.479 30.562 0.917 RESID 122 (V): H 9.382 9.382 8.831 0.551 RESID 123 (F): N 118.398 118.398 123.964 -5.566 RESID 123 (F): HA 4.861 4.861 4.600 0.261 RESID 123 (F): CA 54.939 54.939 57.886 -2.946 RESID 123 (F): CB 41.640 41.640 39.675 1.964 RESID 123 (F): H 7.842 7.842 7.934 -0.092 RESID 124 (A): N 124.412 124.412 118.462 5.950 RESID 124 (A): HA 3.650 3.650 3.652 -0.002 RESID 124 (A): CA 50.759 50.759 50.599 0.161 RESID 124 (A): CB 22.635 22.635 20.764 1.871 RESID 124 (A): H 7.327 7.327 6.903 0.424 RESID 125 (E): N 115.272 115.272 118.270 -2.998 RESID 125 (E): HA 4.771 4.771 4.709 0.062 RESID 125 (E): CA 54.651 54.651 54.043 0.608 RESID 125 (E): CB 32.770 32.770 33.749 -0.979 RESID 125 (E): H 8.223 8.223 8.139 0.084 RESID 126 (V): N 123.948 123.948 122.696 1.252 RESID 126 (V): HA 3.909 3.909 3.946 -0.037 RESID 126 (V): CA 63.265 63.265 63.054 0.211 RESID 126 (V): CB 31.810 31.810 32.252 -0.442 RESID 126 (V): H 8.786 8.786 8.143 0.643 RESID 127 (V): N 123.644 123.644 127.072 -3.428 RESID 127 (V): HA 4.350 4.350 4.160 0.190 RESID 127 (V): CA 61.494 61.494 62.757 -1.263 RESID 127 (V): CB 32.482 32.482 32.676 -0.194 RESID 127 (V): H 9.096 9.096 8.908 0.188 RESID 128 (D): N 121.165 121.165 119.157 2.008 RESID 128 (D): HA 4.922 4.922 4.822 0.100 RESID 128 (D): CA 54.401 54.401 53.790 0.611 RESID 128 (D): CB 43.049 43.049 44.206 -1.157 RESID 128 (D): H 7.719 7.719 7.636 0.083 RESID 129 (G): N 110.821 110.821 108.732 2.089 RESID 129 (G): CA 45.761 45.761 45.638 0.123 RESID 129 (G): H 8.276 8.276 8.954 -0.678 RESID 130 (M): N 122.991 122.991 120.682 2.309 RESID 130 (M): HA 4.468 4.468 4.232 0.236 RESID 130 (M): CA 55.953 55.953 56.983 -1.030 RESID 130 (M): CB 28.771 28.771 31.173 -2.402 RESID 130 (M): H 8.945 8.945 8.452 0.493 RESID 131 (D): N 117.183 117.183 119.206 -2.023 RESID 131 (D): HA 4.245 4.245 4.422 -0.177 RESID 131 (D): CA 56.639 56.639 56.779 -0.140 RESID 131 (D): CB 38.678 38.678 40.571 -1.893 RESID 131 (D): H 8.924 8.924 8.642 0.282 RESID 132 (V): N 124.340 124.340 118.812 5.528 RESID 132 (V): HA 3.439 3.439 3.874 -0.435 RESID 132 (V): CA 66.015 66.015 65.123 0.892 RESID 132 (V): CB 30.781 30.781 31.996 -1.215 RESID 132 (V): H 7.222 7.222 7.572 -0.350 RESID 133 (V): N 121.730 121.730 120.999 0.731 RESID 133 (V): HA 3.018 3.018 3.466 -0.448 RESID 133 (V): CA 67.076 67.076 67.182 -0.106 RESID 133 (V): CB 30.820 30.820 31.367 -0.547 RESID 133 (V): H 7.367 7.367 8.233 -0.866 RESID 134 (D): N 117.555 117.555 117.216 0.339 RESID 134 (D): HA 4.250 4.250 4.403 -0.153 RESID 134 (D): CA 56.263 56.263 56.529 -0.266 RESID 134 (D): CB 39.812 39.812 41.194 -1.382 RESID 134 (D): H 8.411 8.411 8.282 0.129 RESID 135 (K): N 122.646 122.646 118.428 4.218 RESID 135 (K): HA 4.001 4.001 4.221 -0.220 RESID 135 (K): CA 58.908 58.908 57.446 1.462 RESID 135 (K): CB 32.010 32.010 32.503 -0.493 RESID 135 (K): H 7.418 7.418 7.391 0.027 RESID 136 (I): N 121.613 121.613 120.131 1.482 RESID 136 (I): HA 3.062 3.062 3.431 -0.369 RESID 136 (I): CA 65.307 65.307 65.501 -0.194 RESID 136 (I): CB 37.299 37.299 37.631 -0.332 RESID 136 (I): H 8.075 8.075 8.356 -0.281 RESID 137 (K): N 113.499 113.499 116.158 -2.659 RESID 137 (K): HA 3.744 3.744 4.060 -0.316 RESID 137 (K): CA 57.888 57.888 58.109 -0.221 RESID 137 (K): CB 31.355 31.355 31.960 -0.605 RESID 137 (K): H 7.976 7.976 7.590 0.386 RESID 138 (G): N 104.829 104.829 106.479 -1.650 RESID 138 (G): CA 44.181 44.181 44.707 -0.526 RESID 138 (G): H 6.858 6.858 7.604 -0.746 RESID 139 (V): N 116.189 116.189 120.794 -4.605 RESID 139 (V): HA 4.083 4.083 3.790 0.293 RESID 139 (V): CA 61.744 61.744 64.775 -3.031 RESID 139 (V): CB 32.850 32.850 32.332 0.518 RESID 139 (V): H 7.220 7.220 7.661 -0.441 RESID 140 (A): N 123.097 123.097 117.358 5.739 RESID 140 (A): HA 4.282 4.282 4.506 -0.224 RESID 140 (A): CA 52.850 52.850 52.071 0.779 RESID 140 (A): CB 18.372 18.372 20.385 -2.013 RESID 140 (A): H 8.262 8.262 7.863 0.399 RESID 141 (T): N 113.326 113.326 112.504 0.822 RESID 141 (T): HA 4.925 4.925 4.656 0.269 RESID 141 (T): CA 59.382 59.382 60.549 -1.167 RESID 141 (T): CB 73.286 73.286 71.432 1.854 RESID 141 (T): H 8.278 8.278 8.180 0.098 RESID 142 (G): N 107.299 107.299 110.942 -3.643 RESID 142 (G): CA 45.172 45.172 45.736 -0.564 RESID 142 (G): H 8.484 8.484 8.423 0.061 RESID 143 (R): N 120.230 120.230 122.234 -2.004 RESID 143 (R): HA 4.797 4.797 4.256 0.541 RESID 143 (R): CA 55.200 55.200 56.464 -1.264 RESID 143 (R): CB 31.351 31.351 30.785 0.567 RESID 143 (R): H 8.185 8.185 8.086 0.099 RESID 144 (S): N 119.429 119.429 119.936 -0.507 RESID 144 (S): HA 4.466 4.466 4.631 -0.165 RESID 144 (S): CA 56.856 56.856 57.292 -0.436 RESID 144 (S): CB 63.174 63.174 65.424 -2.250 RESID 144 (S): H 8.427 8.427 8.549 -0.122 RESID 145 (G): N 117.736 117.736 107.878 9.858 RESID 145 (G): CA 46.686 46.686 46.249 0.437 RESID 145 (G): H 8.902 8.902 8.890 0.012 RESID 146 (M): N 125.723 125.723 117.729 7.994 RESID 146 (M): HA 4.315 4.315 4.412 -0.097 RESID 146 (M): CA 55.431 55.431 56.176 -0.745 RESID 146 (M): H 8.827 8.827 7.403 1.424 RESID 147 (H): N 121.581 121.581 116.092 5.489 RESID 147 (H): HA 4.424 4.424 4.800 -0.376 RESID 147 (H): CA 56.075 56.075 55.431 0.644 RESID 147 (H): CB 31.593 31.593 32.771 -1.178 RESID 147 (H): H 8.010 8.010 8.095 -0.085 RESID 148 (Q): N 121.305 121.305 122.838 -1.533 RESID 148 (Q): HA 4.470 4.470 4.480 -0.010 RESID 148 (Q): CA 54.464 54.464 55.070 -0.606 RESID 148 (Q): CB 31.691 31.691 30.946 0.745 RESID 148 (Q): H 8.681 8.681 8.624 0.057 RESID 149 (D): N 117.085 117.085 117.547 -0.462 RESID 149 (D): CB 39.479 39.479 38.634 0.845 RESID 149 (D): H 8.635 8.635 8.876 -0.241 RESID 150 (V): N 120.313 120.313 111.142 9.171 RESID 150 (V): HA 4.379 4.379 4.777 -0.398 RESID 150 (V): CA 59.168 59.168 58.011 1.157 RESID 150 (V): CB 33.080 33.080 34.249 -1.169 RESID 150 (V): H 8.470 8.470 7.585 0.885 RESID 151 (P): HA 4.414 4.414 4.704 -0.290 RESID 151 (P): CA 63.936 63.936 62.804 1.132 RESID 151 (P): CB 32.176 32.176 32.444 -0.268 RESID 152 (K): N 125.675 125.675 120.460 5.215 RESID 152 (K): HA 3.871 3.871 4.209 -0.338 RESID 152 (K): CA 58.601 58.601 57.333 1.268 RESID 152 (K): CB 31.785 31.785 32.402 -0.617 RESID 152 (K): H 8.169 8.169 8.540 -0.371 RESID 153 (E): N 119.081 119.081 120.960 -1.879 RESID 153 (E): HA 4.395 4.395 4.347 0.048 RESID 153 (E): CA 54.216 54.216 55.211 -0.995 RESID 153 (E): CB 30.738 30.738 30.740 -0.002 RESID 153 (E): H 7.960 7.960 8.031 -0.071 RESID 154 (D): N 121.884 121.884 121.111 0.773 RESID 154 (D): HA 4.232 4.232 4.598 -0.366 RESID 154 (D): CA 56.100 56.100 53.770 2.329 RESID 154 (D): CB 40.540 40.540 40.470 0.070 RESID 154 (D): H 8.149 8.149 8.584 -0.435 RESID 155 (V): N 129.777 129.777 124.810 4.967 RESID 155 (V): HA 4.439 4.439 4.400 0.039 RESID 155 (V): CA 62.311 62.311 61.683 0.628 RESID 155 (V): CB 31.469 31.469 31.471 -0.003 RESID 155 (V): H 10.043 10.043 8.379 1.664 RESID 156 (I): N 125.807 125.807 125.280 0.527 RESID 156 (I): HA 4.412 4.412 5.084 -0.672 RESID 156 (I): CA 60.685 60.685 59.105 1.580 RESID 156 (I): CB 42.914 42.914 42.355 0.559 RESID 156 (I): H 8.252 8.252 9.189 -0.937 RESID 157 (I): N 126.581 126.581 124.947 1.634 RESID 157 (I): HA 3.679 3.679 4.224 -0.545 RESID 157 (I): CA 62.505 62.505 61.779 0.726 RESID 157 (I): CB 36.372 36.372 36.695 -0.323 RESID 157 (I): H 9.168 9.168 8.936 0.232 RESID 158 (E): N 130.185 130.185 128.796 1.389 RESID 158 (E): HA 4.040 4.040 4.230 -0.190 RESID 158 (E): CA 58.906 58.906 58.849 0.057 RESID 158 (E): CB 29.998 29.998 30.718 -0.720 RESID 158 (E): H 8.910 8.910 8.673 0.237 RESID 159 (S): N 108.037 108.037 111.395 -3.358 RESID 159 (S): HA 4.399 4.399 4.857 -0.458 RESID 159 (S): CA 57.505 57.505 57.505 0.000 RESID 159 (S): CB 64.403 64.403 65.022 -0.619 RESID 159 (S): H 7.772 7.772 8.406 -0.634 RESID 160 (V): N 119.790 119.790 121.449 -1.659 RESID 160 (V): HA 5.175 5.175 5.386 -0.211 RESID 160 (V): CA 60.565 60.565 60.409 0.156 RESID 160 (V): CB 35.015 35.015 35.505 -0.490 RESID 160 (V): H 7.681 7.681 8.245 -0.564 RESID 161 (T): N 122.628 122.628 121.293 1.335 RESID 161 (T): HA 4.662 4.662 4.683 -0.021 RESID 161 (T): CA 61.452 61.452 61.073 0.379 RESID 161 (T): CB 70.781 70.781 72.062 -1.281 RESID 161 (T): H 8.817 8.817 9.164 -0.347 RESID 162 (V): N 129.304 129.304 126.746 2.558 RESID 162 (V): HA 4.487 4.487 4.415 0.072 RESID 162 (V): CA 61.757 61.757 61.837 -0.080 RESID 162 (V): CB 32.482 32.482 31.472 1.010 RESID 162 (V): H 9.075 9.075 8.592 0.483 RESID 163 (S): N 123.979 123.979 124.025 -0.046 RESID 163 (S): HA 4.601 4.601 4.738 -0.137 RESID 163 (S): CA 57.521 57.521 56.439 1.082 RESID 163 (S): CB 64.409 64.409 64.924 -0.516 RESID 163 (S): H 8.727 8.727 8.804 -0.077 N HA C CA CB H RESID 3 (T): -2.710 0.191 ----- -0.538 0.764 -0.222 RESID 4 (F): -1.041 -0.154 ----- -1.104 -0.963 0.383 RESID 5 (H): 1.272 0.396 ----- -1.217 -3.593 -0.444 RESID 6 (T): 0.142 1.182 ----- 1.620 1.455 -0.327 RESID 7 (N): -0.099 -0.026 ----- 0.080 -3.182 0.762 RESID 8 (H): 2.172 -0.358 ----- 1.203 1.201 1.472 RESID 9 (G): 0.245 ----- ----- -1.107 ----- -0.381 RESID 10 (D): 0.878 0.777 ----- -0.898 0.235 0.425 RESID 11 (I): -2.366 -0.293 ----- 1.190 -0.684 -0.035 RESID 12 (V): 4.819 -0.252 ----- 1.916 -2.337 -0.047 RESID 13 (I): 1.154 -0.040 ----- 0.151 0.012 0.466 RESID 14 (K): 0.194 0.203 ----- -0.501 0.363 -0.095 RESID 15 (T): -4.080 -0.071 ----- -1.193 -0.236 -0.122 RESID 16 (F): -1.000 0.518 ----- -1.383 -0.666 -0.474 RESID 17 (D): -2.253 -0.798 ----- 0.262 -1.915 0.960 RESID 18 (D): -5.858 -0.188 ----- -1.171 -1.094 -0.153 RESID 19 (K): 1.508 0.003 ----- -0.374 0.342 -0.037 RESID 20 (A): 1.993 -0.430 ----- -0.708 -0.699 -0.644 RESID 21 (P): ----- 0.071 ----- 0.678 -0.459 ----- RESID 22 (E): 3.910 -0.164 ----- 0.559 -0.575 1.677 RESID 23 (T): 3.988 -0.414 ----- -0.547 -1.269 0.688 RESID 24 (V): 4.131 -0.317 ----- 1.866 -0.181 0.767 RESID 25 (K): 0.332 -0.121 ----- 0.798 -0.233 -0.810 RESID 26 (N): -1.329 -0.358 ----- 0.361 2.262 -0.279 RESID 27 (F): -2.156 0.050 ----- -0.303 0.804 -0.226 RESID 28 (L): 0.997 0.000 ----- -0.157 -0.060 0.647 RESID 29 (D): 2.216 0.025 ----- 0.195 -1.265 -0.159 RESID 30 (Y): -0.492 -0.213 ----- 0.159 -0.201 -0.254 RESID 31 (C): -1.645 -0.168 ----- 0.473 0.062 -0.030 RESID 32 (R): 1.546 -0.265 ----- 1.163 0.388 0.807 RESID 33 (E): 0.034 -0.158 ----- 0.111 -0.700 0.331 RESID 34 (G): 0.222 ----- ----- 0.108 ----- -0.454 RESID 35 (F): 0.060 -0.387 ----- -0.189 0.628 -0.193 RESID 36 (Y): -2.962 0.100 ----- -0.929 -0.498 -1.008 RESID 37 (N): 2.175 -0.708 ----- -0.069 -2.212 -0.524 RESID 38 (N): 4.836 -0.321 ----- 0.277 0.517 0.276 RESID 39 (T): -4.390 -0.088 ----- -1.066 3.088 -0.237 RESID 40 (I): -8.544 0.580 ----- -0.450 -0.404 -0.697 RESID 41 (F): -0.219 0.407 ----- 1.232 0.291 -0.241 RESID 42 (H): 3.452 -0.147 ----- 0.188 1.474 0.143 RESID 43 (R): 4.578 -0.258 ----- -0.158 -1.427 -0.376 RESID 44 (V): 4.316 -0.345 ----- 1.594 0.169 0.118 RESID 45 (I): 1.523 -0.291 ----- 0.710 -1.887 0.205 RESID 46 (N): 0.607 -0.408 ----- 0.264 -1.966 0.394 RESID 47 (G): 3.048 ----- ----- 0.095 ----- -1.319 RESID 48 (F): -2.048 0.328 ----- 1.284 -2.778 0.156 RESID 49 (M): -0.209 0.493 ----- 1.825 1.871 1.357 RESID 50 (I): -2.634 -0.035 ----- 0.394 -0.334 0.046 RESID 51 (Q): 2.671 0.249 ----- 0.171 -1.055 0.779 RESID 52 (G): 4.478 ----- ----- 1.091 ----- -0.416 RESID 53 (G): -1.262 ----- ----- 0.129 ----- 0.272 RESID 54 (G): 23.357 ----- ----- -0.097 ----- 1.058 RESID 55 (F): 4.740 -0.247 ----- 0.510 -0.704 1.954 RESID 56 (E): -0.471 -0.320 ----- 1.005 -0.423 0.137 RESID 57 (P): ----- -0.354 ----- 0.316 -0.555 ----- RESID 58 (G): 7.364 ----- ----- 0.273 ----- 1.469 RESID 59 (M): -2.679 -0.044 ----- -1.600 -3.540 0.147 RESID 60 (K): 0.817 -0.143 ----- -0.455 -0.808 -0.694 RESID 61 (Q): 4.741 -0.596 ----- 0.316 -0.984 0.211 RESID 62 (K): 0.374 -0.075 ----- 0.710 -0.227 -0.239 RESID 63 (A): 3.609 -0.269 ----- 1.161 0.798 -0.218 RESID 64 (T): -2.079 0.586 ----- -2.099 2.661 0.500 RESID 65 (K): -8.018 -0.116 ----- 0.318 -3.187 -0.536 RESID 66 (E): -0.783 0.052 ----- -0.351 0.271 -0.764 RESID 67 (P): ----- 0.455 ----- -0.979 0.431 ----- RESID 68 (I): -5.990 0.003 ----- -0.389 -0.046 0.254 RESID 69 (K): -2.310 -0.555 ----- -1.418 -0.315 -0.745 RESID 70 (N): 6.055 -0.178 ----- -2.372 -2.055 1.925 RESID 71 (E): 12.652 0.445 ----- -2.326 2.443 -0.740 RESID 72 (A): -1.309 0.061 ----- 0.390 -0.469 0.823 RESID 73 (N): -2.019 0.434 ----- -1.425 -1.959 -0.797 RESID 74 (N): 1.686 -0.140 ----- -0.420 0.155 0.862 RESID 75 (G): 0.546 ----- ----- 0.313 ----- 0.383 RESID 76 (L): -0.372 -0.049 ----- -0.394 -1.704 -0.434 RESID 77 (K): 2.725 -0.322 ----- 0.288 -0.865 -0.012 RESID 78 (N): 1.750 -0.195 ----- 0.552 -2.020 0.178 RESID 79 (T): 2.158 -0.674 ----- 1.123 -1.686 -0.225 RESID 80 (R): 1.570 -0.891 ----- 1.518 -0.518 0.428 RESID 81 (G): 0.253 ----- ----- 0.076 ----- -0.169 RESID 82 (T): -0.151 -0.004 ----- 1.959 0.342 0.764 RESID 83 (L): -0.638 -0.145 ----- 0.593 -2.281 -0.423 RESID 84 (A): -1.893 0.361 ----- -0.740 1.383 0.017 RESID 85 (M): -3.464 0.520 ----- -0.275 -2.956 -0.439 RESID 86 (A): 1.381 -0.327 ----- 0.163 -1.525 -0.535 RESID 87 (R): -6.736 -0.114 ----- 0.314 -2.158 -0.567 RESID 88 (T): -4.437 0.393 ----- -4.128 -1.098 -0.569 RESID 89 (Q): 1.775 -0.680 ----- 2.761 -2.341 0.032 RESID 90 (A): -1.381 -0.537 ----- 0.531 -2.261 0.390 RESID 91 (P): ----- -0.480 ----- 1.248 -1.606 ----- RESID 92 (H): 3.699 -0.112 ----- -1.251 -0.693 -0.007 RESID 93 (S): -6.254 -0.259 ----- -0.174 2.264 -1.340 RESID 94 (A): 3.325 -0.674 ----- 2.894 2.833 1.068 RESID 95 (T): -2.309 0.472 ----- -4.787 0.837 1.105 RESID 96 (A): 0.758 -0.322 ----- 0.023 3.170 -0.318 RESID 97 (Q): -4.924 -0.228 ----- 1.050 0.870 -0.322 RESID 98 (F): -1.868 0.229 ----- -0.815 0.242 -0.777 RESID 99 (F): 1.894 0.461 ----- -0.515 1.849 0.743 RESID 100 (I): -2.805 0.020 ----- -0.790 0.113 0.219 RESID 101 (N): -1.739 -0.305 ----- 2.203 1.808 -0.277 RESID 102 (V): -2.650 0.350 ----- -1.586 -2.185 -0.168 RESID 103 (V): 3.637 -0.117 ----- 0.935 0.706 0.696 RESID 104 (D): -2.889 -0.316 ----- 0.359 -2.208 -0.369 RESID 105 (N): 2.879 0.283 ----- -0.482 0.028 0.180 RESID 106 (D): -1.217 -0.039 ----- -0.304 -1.209 -0.698 RESID 107 (F): -0.461 0.141 ----- -1.737 -1.151 -0.448 RESID 108 (L): 3.333 -0.021 ----- -0.865 0.692 -0.055 RESID 109 (N): -1.602 0.154 ----- 0.237 -1.147 -0.543 RESID 110 (F): 3.545 -0.329 ----- -0.391 -0.312 0.027 RESID 111 (S): 2.866 -0.247 ----- -0.356 0.214 1.924 RESID 112 (G): 1.816 ----- ----- 0.086 ----- -1.597 RESID 113 (E): 0.328 -0.795 ----- -2.341 -2.343 -0.150 RESID 114 (S): 5.563 -0.192 ----- -0.939 ----- -0.339 RESID 115 (L): -5.615 0.085 ----- 1.551 -0.872 -0.268 RESID 116 (Q): -1.831 -0.013 ----- 0.449 -0.239 -0.020 RESID 117 (G): 0.741 ----- ----- 0.723 ----- -0.385 RESID 118 (W): 0.053 -0.507 ----- 7.338 1.999 0.055 RESID 119 (G): 13.491 ----- ----- 0.243 ----- -0.630 RESID 120 (Y): -0.624 0.150 ----- 0.546 -1.210 -0.168 RESID 121 (C): 2.789 -0.468 ----- 1.505 -1.791 0.794 RESID 122 (V): -22.628 0.330 ----- -0.374 0.917 0.551 RESID 123 (F): -5.566 0.261 ----- -2.946 1.964 -0.092 RESID 124 (A): 5.950 -0.002 ----- 0.161 1.871 0.424 RESID 125 (E): -2.998 0.062 ----- 0.608 -0.979 0.084 RESID 126 (V): 1.252 -0.037 ----- 0.211 -0.442 0.643 RESID 127 (V): -3.428 0.190 ----- -1.263 -0.194 0.188 RESID 128 (D): 2.008 0.100 ----- 0.611 -1.157 0.083 RESID 129 (G): 2.089 ----- ----- 0.123 ----- -0.678 RESID 130 (M): 2.309 0.236 ----- -1.030 -2.402 0.493 RESID 131 (D): -2.023 -0.177 ----- -0.140 -1.893 0.282 RESID 132 (V): 5.528 -0.435 ----- 0.892 -1.215 -0.350 RESID 133 (V): 0.731 -0.448 ----- -0.106 -0.547 -0.866 RESID 134 (D): 0.339 -0.153 ----- -0.266 -1.382 0.129 RESID 135 (K): 4.218 -0.220 ----- 1.462 -0.493 0.027 RESID 136 (I): 1.482 -0.369 ----- -0.194 -0.332 -0.281 RESID 137 (K): -2.659 -0.316 ----- -0.221 -0.605 0.386 RESID 138 (G): -1.650 ----- ----- -0.526 ----- -0.746 RESID 139 (V): -4.605 0.293 ----- -3.031 0.518 -0.441 RESID 140 (A): 5.739 -0.224 ----- 0.779 -2.013 0.399 RESID 141 (T): 0.822 0.269 ----- -1.167 1.854 0.098 RESID 142 (G): -3.643 ----- ----- -0.564 ----- 0.061 RESID 143 (R): -2.004 0.541 ----- -1.264 0.567 0.099 RESID 144 (S): -0.507 -0.165 ----- -0.436 -2.250 -0.122 RESID 145 (G): 9.858 ----- ----- 0.437 ----- 0.012 RESID 146 (M): 7.994 -0.097 ----- -0.745 ----- 1.424 RESID 147 (H): 5.489 -0.376 ----- 0.644 -1.178 -0.085 RESID 148 (Q): -1.533 -0.010 ----- -0.606 0.745 0.057 RESID 149 (D): -0.462 ----- ----- ----- 0.845 -0.241 RESID 150 (V): 9.171 -0.398 ----- 1.157 -1.169 0.885 RESID 151 (P): ----- -0.290 ----- 1.132 -0.268 ----- RESID 152 (K): 5.215 -0.338 ----- 1.268 -0.617 -0.371 RESID 153 (E): -1.879 0.048 ----- -0.995 -0.002 -0.071 RESID 154 (D): 0.773 -0.366 ----- 2.329 0.070 -0.435 RESID 155 (V): 4.967 0.039 ----- 0.628 -0.003 1.664 RESID 156 (I): 0.527 -0.672 ----- 1.580 0.559 -0.937 RESID 157 (I): 1.634 -0.545 ----- 0.726 -0.323 0.232 RESID 158 (E): 1.389 -0.190 ----- 0.057 -0.720 0.237 RESID 159 (S): -3.358 -0.458 ----- 0.000 -0.619 -0.634 RESID 160 (V): -1.659 -0.211 ----- 0.156 -0.490 -0.564 RESID 161 (T): 1.335 -0.021 ----- 0.379 -1.281 -0.347 RESID 162 (V): 2.558 0.072 ----- -0.080 1.010 0.483 RESID 163 (S): -0.046 -0.137 ----- 1.082 -0.516 -0.077 DATA CS_STAT_INFO N RMS: 4.415 ppm Count: 157 Average Difference: -0.562 +/- 4.393 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 161 Average Difference: 0.078 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 161 Average Difference: -0.051 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 144 Average Difference: 0.388 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 157 Average Difference: -0.037 +/- 0.638 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.776 123.776 120.256 3.520 RESID 2 (V): HA 4.775 4.775 4.796 -0.021 RESID 2 (V): CA 61.024 61.024 60.581 0.443 RESID 2 (V): CB 35.131 35.131 34.205 0.926 RESID 2 (V): H 8.961 8.961 8.874 0.087 RESID 3 (T): N 121.749 121.749 124.457 -2.708 RESID 3 (T): HA 5.053 5.053 4.843 0.210 RESID 3 (T): CA 61.176 61.176 61.847 -0.671 RESID 3 (T): CB 70.356 70.356 69.551 0.805 RESID 3 (T): H 8.912 8.912 9.147 -0.235 RESID 4 (F): N 125.726 125.726 126.771 -1.045 RESID 4 (F): HA 4.795 4.795 4.970 -0.175 RESID 4 (F): CA 54.011 54.011 54.972 -0.961 RESID 4 (F): CB 38.721 38.721 39.844 -1.123 RESID 4 (F): H 9.442 9.442 9.079 0.363 RESID 5 (H): N 125.337 125.337 124.090 1.247 RESID 5 (H): HA 5.349 5.349 4.942 0.407 RESID 5 (H): CA 54.308 54.308 55.640 -1.332 RESID 5 (H): CB 26.517 26.517 30.137 -3.620 RESID 5 (H): H 8.897 8.897 9.320 -0.423 RESID 6 (T): N 115.752 115.752 115.581 0.171 RESID 6 (T): HA 6.126 6.126 5.014 1.112 RESID 6 (T): CA 60.220 60.220 58.499 1.721 RESID 6 (T): CB 72.515 72.515 71.218 1.297 RESID 6 (T): H 7.881 7.881 8.189 -0.308 RESID 7 (N): N 119.451 119.451 119.757 -0.306 RESID 7 (N): HA 4.575 4.575 4.599 -0.024 RESID 7 (N): CA 54.493 54.493 54.487 0.006 RESID 7 (N): CB 35.334 35.334 38.515 -3.181 RESID 7 (N): H 9.334 9.334 8.703 0.631 RESID 8 (H): N 118.490 118.490 116.380 2.110 RESID 8 (H): HA 4.491 4.491 4.706 -0.215 RESID 8 (H): CA 56.790 56.790 55.627 1.163 RESID 8 (H): CB 32.634 32.634 31.603 1.031 RESID 8 (H): H 8.663 8.663 7.256 1.407 RESID 9 (G): N 108.550 108.550 108.277 0.273 RESID 9 (G): CA 43.600 43.600 44.638 -1.038 RESID 9 (G): H 7.320 7.320 7.664 -0.344 RESID 10 (D): N 123.900 123.900 123.007 0.893 RESID 10 (D): HA 5.620 5.620 4.819 0.801 RESID 10 (D): CA 54.310 54.310 55.216 -0.906 RESID 10 (D): CB 41.500 41.500 41.322 0.178 RESID 10 (D): H 8.857 8.857 8.413 0.444 RESID 11 (I): N 121.150 121.150 124.234 -3.084 RESID 11 (I): HA 4.336 4.336 4.653 -0.317 RESID 11 (I): CA 61.276 61.276 60.190 1.086 RESID 11 (I): CB 41.659 41.659 42.366 -0.707 RESID 11 (I): H 8.638 8.638 8.671 -0.033 RESID 12 (V): N 129.487 129.487 124.487 5.000 RESID 12 (V): HA 4.531 4.531 4.825 -0.294 RESID 12 (V): CA 62.310 62.310 60.611 1.699 RESID 12 (V): CB 32.242 32.242 35.088 -2.846 RESID 12 (V): H 8.771 8.771 8.752 0.019 RESID 13 (I): N 127.702 127.702 125.669 2.033 RESID 13 (I): HA 4.670 4.670 4.812 -0.142 RESID 13 (I): CA 59.738 59.738 59.498 0.240 RESID 13 (I): CB 41.559 41.559 41.654 -0.095 RESID 13 (I): H 9.527 9.527 9.023 0.504 RESID 14 (K): N 126.574 126.574 126.360 0.214 RESID 14 (K): HA 4.777 4.777 4.633 0.144 RESID 14 (K): CA 53.843 53.843 54.439 -0.596 RESID 14 (K): CB 35.500 35.500 35.260 0.240 RESID 14 (K): H 8.684 8.684 8.727 -0.043 RESID 15 (T): N 113.811 113.811 117.591 -3.780 RESID 15 (T): HA 4.130 4.130 4.203 -0.073 RESID 15 (T): CA 59.806 59.806 60.734 -0.928 RESID 15 (T): CB 69.319 69.319 69.652 -0.333 RESID 15 (T): H 8.343 8.343 8.388 -0.045 RESID 16 (F): N 122.611 122.611 123.840 -1.229 RESID 16 (F): HA 5.275 5.275 4.745 0.530 RESID 16 (F): CA 53.290 53.290 54.749 -1.459 RESID 16 (F): CB 36.370 36.370 37.029 -0.659 RESID 16 (F): H 8.315 8.315 8.836 -0.521 RESID 17 (D): N 120.182 120.182 122.993 -2.811 RESID 17 (D): HA 3.762 3.762 4.559 -0.797 RESID 17 (D): CA 57.958 57.958 57.485 0.473 RESID 17 (D): CB 38.949 38.949 40.954 -2.005 RESID 17 (D): H 9.106 9.106 8.300 0.806 RESID 18 (D): N 111.686 111.686 117.748 -6.062 RESID 18 (D): HA 4.375 4.375 4.573 -0.198 RESID 18 (D): CA 55.023 55.023 56.124 -1.101 RESID 18 (D): CB 39.763 39.763 40.833 -1.070 RESID 18 (D): H 8.584 8.584 8.776 -0.192 RESID 19 (K): N 118.003 118.003 116.473 1.530 RESID 19 (K): HA 4.436 4.436 4.444 -0.008 RESID 19 (K): CA 55.387 55.387 55.650 -0.263 RESID 19 (K): CB 33.867 33.867 33.757 0.110 RESID 19 (K): H 7.333 7.333 7.391 -0.058 RESID 20 (A): N 123.657 123.657 121.588 2.069 RESID 20 (A): HA 4.618 4.618 5.031 -0.413 RESID 20 (A): CA 50.117 50.117 50.963 -0.846 RESID 20 (A): CB 18.235 18.235 18.829 -0.594 RESID 20 (A): H 7.560 7.560 8.222 -0.662 RESID 21 (P): HA 4.424 4.424 4.276 0.148 RESID 21 (P): CA 66.277 66.277 65.679 0.598 RESID 21 (P): CB 31.508 31.508 31.791 -0.283 RESID 22 (E): N 122.557 122.557 118.185 4.372 RESID 22 (E): HA 4.012 4.012 4.150 -0.138 RESID 22 (E): CA 59.624 59.624 59.216 0.408 RESID 22 (E): CB 28.480 28.480 29.011 -0.531 RESID 22 (E): H 9.855 9.855 8.115 1.740 RESID 23 (T): N 122.201 122.201 117.563 4.638 RESID 23 (T): HA 3.584 3.584 4.086 -0.502 RESID 23 (T): CA 66.554 66.554 66.898 -0.344 RESID 23 (T): CB 67.614 67.614 68.793 -1.179 RESID 23 (T): H 9.390 9.390 8.752 0.638 RESID 24 (V): N 125.111 125.111 121.642 3.469 RESID 24 (V): HA 3.485 3.485 3.768 -0.283 RESID 24 (V): CA 68.307 68.307 66.988 1.319 RESID 24 (V): CB 30.889 30.889 31.236 -0.347 RESID 24 (V): H 9.359 9.359 8.619 0.740 RESID 25 (K): N 121.050 121.050 120.198 0.852 RESID 25 (K): HA 3.868 3.868 3.977 -0.109 RESID 25 (K): CA 60.239 60.239 59.418 0.821 RESID 25 (K): CB 31.697 31.697 31.924 -0.227 RESID 25 (K): H 7.686 7.686 8.431 -0.745 RESID 26 (N): N 116.337 116.337 117.514 -1.177 RESID 26 (N): HA 4.056 4.056 4.444 -0.388 RESID 26 (N): CA 56.559 56.559 56.151 0.407 RESID 26 (N): CB 40.692 40.692 38.504 2.188 RESID 26 (N): H 7.535 7.535 7.804 -0.269 RESID 27 (F): N 119.858 119.858 121.988 -2.130 RESID 27 (F): HA 4.539 4.539 4.417 0.122 RESID 27 (F): CA 60.933 60.933 61.465 -0.532 RESID 27 (F): CB 39.831 39.831 39.133 0.698 RESID 27 (F): H 7.867 7.867 8.182 -0.315 RESID 28 (L): N 120.761 120.761 120.018 0.743 RESID 28 (L): HA 3.743 3.743 3.824 -0.081 RESID 28 (L): CA 57.868 57.868 58.100 -0.232 RESID 28 (L): CB 41.254 41.254 41.364 -0.110 RESID 28 (L): H 9.377 9.377 8.763 0.614 RESID 29 (D): N 121.607 121.607 119.220 2.387 RESID 29 (D): HA 4.295 4.295 4.303 -0.008 RESID 29 (D): CA 57.829 57.829 57.596 0.233 RESID 29 (D): CB 39.026 39.026 40.312 -1.286 RESID 29 (D): H 8.374 8.374 8.508 -0.134 RESID 30 (Y): N 118.959 118.959 119.379 -0.420 RESID 30 (Y): HA 4.005 4.005 4.209 -0.204 RESID 30 (Y): CA 61.747 61.747 61.387 0.360 RESID 30 (Y): CB 37.739 37.739 37.945 -0.206 RESID 30 (Y): H 7.287 7.287 7.364 -0.077 RESID 31 (C): N 116.202 116.202 118.361 -2.159 RESID 31 (C): HA 4.034 4.034 4.172 -0.138 RESID 31 (C): CA 64.403 64.403 64.230 0.173 RESID 31 (C): CB 27.221 27.221 27.264 -0.043 RESID 31 (C): H 8.336 8.336 8.181 0.155 RESID 32 (R): N 121.949 121.949 120.821 1.128 RESID 32 (R): HA 3.862 3.862 4.036 -0.174 RESID 32 (R): CA 59.719 59.719 59.175 0.544 RESID 32 (R): CB 30.374 30.374 30.315 0.059 RESID 32 (R): H 9.077 9.077 8.370 0.707 RESID 33 (E): N 116.667 116.667 116.064 0.603 RESID 33 (E): HA 4.187 4.187 4.315 -0.128 RESID 33 (E): CA 56.448 56.448 56.335 0.113 RESID 33 (E): CB 29.258 29.258 29.782 -0.524 RESID 33 (E): H 7.920 7.920 7.879 0.041 RESID 34 (G): N 107.273 107.273 107.063 0.210 RESID 34 (G): CA 45.398 45.398 45.170 0.228 RESID 34 (G): H 7.533 7.533 7.976 -0.443 RESID 35 (F): N 122.134 122.134 121.974 0.160 RESID 35 (F): HA 3.665 3.665 4.032 -0.367 RESID 35 (F): CA 61.605 61.605 61.722 -0.117 RESID 35 (F): CB 40.070 40.070 39.371 0.699 RESID 35 (F): H 8.129 8.129 8.217 -0.088 RESID 36 (Y): N 111.250 111.250 113.878 -2.628 RESID 36 (Y): HA 4.324 4.324 4.290 0.034 RESID 36 (Y): CA 57.678 57.678 58.363 -0.685 RESID 36 (Y): CB 37.460 37.460 37.886 -0.426 RESID 36 (Y): H 7.355 7.355 8.412 -1.057 RESID 37 (N): N 121.890 121.890 119.937 1.953 RESID 37 (N): HA 3.825 3.825 4.557 -0.732 RESID 37 (N): CA 54.179 54.179 54.028 0.151 RESID 37 (N): CB 35.855 35.855 38.060 -2.205 RESID 37 (N): H 7.106 7.106 7.664 -0.558 RESID 38 (N): N 121.572 121.572 118.463 3.109 RESID 38 (N): HA 4.048 4.048 4.397 -0.349 RESID 38 (N): CA 54.720 54.720 54.353 0.367 RESID 38 (N): CB 38.538 38.538 37.592 0.946 RESID 38 (N): H 9.235 9.235 8.433 0.802 RESID 39 (T): N 104.540 104.540 107.780 -3.240 RESID 39 (T): HA 5.006 5.006 5.250 -0.244 RESID 39 (T): CA 59.979 59.979 59.922 0.056 RESID 39 (T): CB 72.789 72.789 71.579 1.210 RESID 39 (T): H 7.328 7.328 7.553 -0.225 RESID 40 (I): N 108.904 108.904 116.170 -7.266 RESID 40 (I): HA 5.669 5.669 5.074 0.595 RESID 40 (I): CA 58.800 58.800 58.573 0.227 RESID 40 (I): CB 39.724 39.724 41.461 -1.736 RESID 40 (I): H 7.943 7.943 8.688 -0.745 RESID 41 (F): N 122.068 122.068 123.749 -1.681 RESID 41 (F): HA 4.960 4.960 4.665 0.295 RESID 41 (F): CA 58.817 58.817 57.765 1.052 RESID 41 (F): CB 37.410 37.410 36.929 0.481 RESID 41 (F): H 8.289 8.289 8.817 -0.528 RESID 42 (H): N 121.477 121.477 121.739 -0.262 RESID 42 (H): HA 4.276 4.276 4.169 0.107 RESID 42 (H): CA 56.598 56.598 59.371 -2.773 RESID 42 (H): CB 31.663 31.663 30.780 0.883 RESID 42 (H): H 7.862 7.862 7.782 0.080 RESID 43 (R): N 123.403 123.403 117.402 6.001 RESID 43 (R): HA 4.616 4.616 5.112 -0.496 RESID 43 (R): CA 55.318 55.318 54.625 0.693 RESID 43 (R): CB 32.275 32.275 33.316 -1.041 RESID 43 (R): H 6.933 6.933 7.782 -0.849 RESID 44 (V): N 129.359 129.359 125.990 3.369 RESID 44 (V): HA 4.140 4.140 4.506 -0.366 RESID 44 (V): CA 62.374 62.374 61.237 1.137 RESID 44 (V): CB 35.191 35.191 35.945 -0.754 RESID 44 (V): H 9.023 9.023 8.676 0.347 RESID 45 (I): N 126.532 126.532 125.725 0.807 RESID 45 (I): HA 4.236 4.236 4.480 -0.244 RESID 45 (I): CA 60.464 60.464 59.669 0.795 RESID 45 (I): CB 39.950 39.950 41.937 -1.987 RESID 45 (I): H 8.243 8.243 7.951 0.292 RESID 46 (N): N 128.015 128.015 127.711 0.304 RESID 46 (N): HA 4.161 4.161 4.534 -0.373 RESID 46 (N): CA 54.341 54.341 54.523 -0.182 RESID 46 (N): CB 36.674 36.674 38.594 -1.920 RESID 46 (N): H 9.127 9.127 8.818 0.309 RESID 47 (G): N 110.314 110.314 109.452 0.862 RESID 47 (G): CA 45.630 45.630 45.598 0.032 RESID 47 (G): H 7.542 7.542 8.862 -1.320 RESID 48 (F): N 116.701 116.701 118.696 -1.995 RESID 48 (F): HA 5.142 5.142 4.944 0.198 RESID 48 (F): CA 57.500 57.500 55.522 1.978 RESID 48 (F): CB 38.328 38.328 41.443 -3.115 RESID 48 (F): H 7.800 7.800 7.836 -0.036 RESID 49 (M): N 117.710 117.710 117.732 -0.022 RESID 49 (M): HA 5.027 5.027 4.556 0.471 RESID 49 (M): CA 55.009 55.009 53.153 1.856 RESID 49 (M): CB 35.120 35.120 33.507 1.613 RESID 49 (M): H 8.363 8.363 6.863 1.500 RESID 50 (I): N 110.774 110.774 113.230 -2.456 RESID 50 (I): HA 4.867 4.867 5.018 -0.151 RESID 50 (I): CA 59.735 59.735 59.275 0.460 RESID 50 (I): CB 40.261 40.261 40.847 -0.586 RESID 50 (I): H 7.749 7.749 7.769 -0.020 RESID 51 (Q): N 127.997 127.997 125.417 2.580 RESID 51 (Q): HA 5.201 5.201 5.068 0.133 RESID 51 (Q): CA 54.052 54.052 53.901 0.151 RESID 51 (Q): CB 31.684 31.684 33.176 -1.492 RESID 51 (Q): H 9.198 9.198 8.643 0.555 RESID 52 (G): N 111.413 111.413 108.947 2.466 RESID 52 (G): CA 45.293 45.293 44.249 1.044 RESID 52 (G): H 8.037 8.037 8.462 -0.425 RESID 53 (G): N 106.177 106.177 107.242 -1.065 RESID 53 (G): CA 46.077 46.077 46.190 -0.113 RESID 53 (G): H 8.334 8.334 8.431 -0.097 RESID 54 (G): N 129.939 129.939 106.570 23.369 RESID 54 (G): CA 44.412 44.412 44.708 -0.296 RESID 54 (G): H 9.068 9.068 8.539 0.529 RESID 55 (F): N 121.195 121.195 116.452 4.743 RESID 55 (F): HA 4.887 4.887 5.212 -0.325 RESID 55 (F): CA 56.698 56.698 56.080 0.619 RESID 55 (F): CB 41.846 41.846 42.805 -0.959 RESID 55 (F): H 9.329 9.329 7.400 1.929 RESID 56 (E): N 120.126 120.126 119.721 0.405 RESID 56 (E): HA 4.848 4.848 5.127 -0.279 RESID 56 (E): CA 54.199 54.199 53.353 0.846 RESID 56 (E): CB 29.452 29.452 30.289 -0.837 RESID 56 (E): H 8.531 8.531 8.277 0.254 RESID 57 (P): HA 3.990 3.990 4.354 -0.364 RESID 57 (P): CA 64.863 64.863 64.434 0.429 RESID 57 (P): CB 30.868 30.868 31.617 -0.749 RESID 58 (G): N 113.477 113.477 104.733 8.744 RESID 58 (G): CA 44.366 44.366 44.354 0.012 RESID 58 (G): H 9.454 9.454 8.059 1.395 RESID 59 (M): N 114.007 114.007 116.051 -2.044 RESID 59 (M): HA 3.946 3.946 3.868 0.078 RESID 59 (M): CA 54.650 54.650 55.901 -1.252 RESID 59 (M): CB 25.875 25.875 29.093 -3.219 RESID 59 (M): H 8.027 8.027 7.924 0.103 RESID 60 (K): N 120.420 120.420 120.604 -0.184 RESID 60 (K): HA 4.466 4.466 4.405 0.061 RESID 60 (K): CA 54.958 54.958 55.955 -0.997 RESID 60 (K): CB 32.310 32.310 32.669 -0.359 RESID 60 (K): H 6.996 6.996 7.660 -0.664 RESID 61 (Q): N 130.250 130.250 126.348 3.902 RESID 61 (Q): HA 3.386 3.386 4.156 -0.770 RESID 61 (Q): CA 56.779 56.779 56.648 0.131 RESID 61 (Q): CB 28.441 28.441 29.385 -0.944 RESID 61 (Q): H 8.965 8.965 8.793 0.172 RESID 62 (K): N 126.196 126.196 126.271 -0.075 RESID 62 (K): HA 4.130 4.130 4.185 -0.055 RESID 62 (K): CA 56.690 56.690 56.066 0.624 RESID 62 (K): CB 32.772 32.772 33.031 -0.259 RESID 62 (K): H 7.323 7.323 7.655 -0.332 RESID 63 (A): N 127.588 127.588 124.132 3.456 RESID 63 (A): HA 4.284 4.284 4.642 -0.358 RESID 63 (A): CA 52.645 52.645 51.257 1.388 RESID 63 (A): CB 18.373 18.373 17.830 0.543 RESID 63 (A): H 8.458 8.458 8.719 -0.261 RESID 64 (T): N 111.370 111.370 114.678 -3.308 RESID 64 (T): HA 4.550 4.550 4.366 0.184 RESID 64 (T): CA 60.554 60.554 62.669 -2.115 RESID 64 (T): CB 71.700 71.700 68.807 2.893 RESID 64 (T): H 8.122 8.122 7.814 0.308 RESID 65 (K): N 118.451 118.451 126.873 -8.422 RESID 65 (K): HA 4.419 4.419 4.465 -0.046 RESID 65 (K): CA 55.346 55.346 54.972 0.374 RESID 65 (K): CB 32.482 32.482 35.742 -3.260 RESID 65 (K): H 7.879 7.879 8.444 -0.565 RESID 66 (E): N 118.805 118.805 118.934 -0.129 RESID 66 (E): HA 4.157 4.157 4.097 0.060 RESID 66 (E): CA 55.882 55.882 56.231 -0.349 RESID 66 (E): CB 28.350 28.350 28.228 0.122 RESID 66 (E): H 7.872 7.872 8.543 -0.671 RESID 67 (P): HA 4.854 4.854 4.640 0.214 RESID 67 (P): CA 62.155 62.155 63.039 -0.884 RESID 67 (P): CB 32.690 32.690 32.384 0.306 RESID 68 (I): N 112.686 112.686 121.611 -8.925 RESID 68 (I): HA 4.437 4.437 4.489 -0.052 RESID 68 (I): CA 58.971 58.971 59.968 -0.997 RESID 68 (I): CB 41.525 41.525 39.680 1.845 RESID 68 (I): H 8.235 8.235 8.853 -0.618 RESID 69 (K): N 121.199 121.199 123.561 -2.362 RESID 69 (K): HA 3.941 3.941 4.654 -0.713 RESID 69 (K): CA 55.060 55.060 54.883 0.177 RESID 69 (K): CB 32.140 32.140 33.458 -1.318 RESID 69 (K): H 7.849 7.849 8.294 -0.445 RESID 70 (N): N 126.585 126.585 119.348 7.237 RESID 70 (N): HA 4.222 4.222 4.723 -0.501 RESID 70 (N): CA 53.328 53.328 53.712 -0.384 RESID 70 (N): CB 37.137 37.137 38.959 -1.822 RESID 70 (N): H 10.816 10.816 8.892 1.924 RESID 71 (E): N 126.223 126.223 123.860 2.363 RESID 71 (E): HA 4.653 4.653 4.652 0.001 RESID 71 (E): CA 55.597 55.597 56.799 -1.202 RESID 71 (E): CB 29.780 29.780 29.661 0.119 RESID 71 (E): H 8.202 8.202 8.817 -0.615 RESID 72 (A): N 120.736 120.736 123.630 -2.894 RESID 72 (A): HA 4.232 4.232 4.245 -0.013 RESID 72 (A): CA 55.120 55.120 54.771 0.349 RESID 72 (A): CB 18.506 18.506 18.957 -0.451 RESID 72 (A): H 9.149 9.149 8.756 0.393 RESID 73 (N): N 114.744 114.744 117.323 -2.579 RESID 73 (N): HA 3.181 3.181 2.718 0.463 RESID 73 (N): CA 52.331 52.331 53.517 -1.186 RESID 73 (N): CB 34.676 34.676 36.129 -1.453 RESID 73 (N): H 7.892 7.892 8.534 -0.642 RESID 74 (N): N 119.796 119.796 117.800 1.996 RESID 74 (N): HA 4.379 4.379 4.492 -0.113 RESID 74 (N): CA 52.767 52.767 53.022 -0.255 RESID 74 (N): CB 38.415 38.415 38.218 0.197 RESID 74 (N): H 8.408 8.408 7.384 1.024 RESID 75 (G): N 108.891 108.891 107.894 0.997 RESID 75 (G): CA 45.627 45.627 45.391 0.236 RESID 75 (G): H 7.971 7.971 7.757 0.214 RESID 76 (L): N 120.602 120.602 120.704 -0.102 RESID 76 (L): HA 4.311 4.311 4.268 0.043 RESID 76 (L): CA 54.599 54.599 55.116 -0.517 RESID 76 (L): CB 41.088 41.088 42.438 -1.350 RESID 76 (L): H 7.734 7.734 8.100 -0.366 RESID 77 (K): N 121.982 121.982 118.756 3.226 RESID 77 (K): HA 4.450 4.450 4.764 -0.314 RESID 77 (K): CA 55.001 55.001 55.029 -0.028 RESID 77 (K): CB 34.700 34.700 35.421 -0.721 RESID 77 (K): H 8.161 8.161 8.240 -0.079 RESID 78 (N): N 124.764 124.764 124.489 0.275 RESID 78 (N): HA 4.667 4.667 5.015 -0.348 RESID 78 (N): CA 54.314 54.314 53.160 1.154 RESID 78 (N): CB 37.130 37.130 38.096 -0.966 RESID 78 (N): H 9.564 9.564 9.465 0.099 RESID 79 (T): N 114.955 114.955 112.728 2.227 RESID 79 (T): HA 4.263 4.263 4.725 -0.462 RESID 79 (T): CA 60.774 60.774 60.247 0.527 RESID 79 (T): CB 70.347 70.347 70.886 -0.539 RESID 79 (T): H 8.190 8.190 7.995 0.195 RESID 80 (R): N 124.080 124.080 123.906 0.174 RESID 80 (R): HA 3.203 3.203 3.945 -0.742 RESID 80 (R): CA 58.487 58.487 57.856 0.631 RESID 80 (R): CB 28.909 28.909 30.034 -1.125 RESID 80 (R): H 9.203 9.203 9.084 0.119 RESID 81 (G): N 115.741 115.741 115.670 0.071 RESID 81 (G): CA 45.071 45.071 45.163 -0.092 RESID 81 (G): H 8.976 8.976 9.319 -0.343 RESID 82 (T): N 110.362 110.362 112.253 -1.891 RESID 82 (T): HA 4.623 4.623 4.629 -0.006 RESID 82 (T): CA 61.694 61.694 60.045 1.649 RESID 82 (T): CB 72.230 72.230 71.362 0.868 RESID 82 (T): H 8.070 8.070 7.716 0.354 RESID 83 (L): N 121.341 121.341 122.532 -1.191 RESID 83 (L): HA 5.219 5.219 5.216 0.003 RESID 83 (L): CA 54.350 54.350 53.958 0.392 RESID 83 (L): CB 43.519 43.519 45.538 -2.018 RESID 83 (L): H 7.918 7.918 8.327 -0.409 RESID 84 (A): N 121.663 121.663 124.078 -2.415 RESID 84 (A): HA 5.517 5.517 5.313 0.204 RESID 84 (A): CA 49.069 49.069 49.558 -0.489 RESID 84 (A): CB 23.985 23.985 22.719 1.266 RESID 84 (A): H 8.053 8.053 8.031 0.022 RESID 85 (M): N 115.338 115.338 117.331 -1.993 RESID 85 (M): HA 5.241 5.241 4.971 0.270 RESID 85 (M): CA 52.707 52.707 55.264 -2.557 RESID 85 (M): CB 29.801 29.801 33.767 -3.966 RESID 85 (M): H 7.539 7.539 8.146 -0.607 RESID 86 (A): N 126.558 126.558 125.316 1.242 RESID 86 (A): HA 4.683 4.683 5.044 -0.361 RESID 86 (A): CA 51.207 51.207 51.007 0.201 RESID 86 (A): CB 19.416 19.416 20.862 -1.446 RESID 86 (A): H 8.287 8.287 8.653 -0.366 RESID 87 (R): N 113.623 113.623 119.018 -5.395 RESID 87 (R): HA 4.634 4.634 4.799 -0.165 RESID 87 (R): CA 55.768 55.768 54.850 0.918 RESID 87 (R): CB 29.722 29.722 32.945 -3.223 RESID 87 (R): H 8.031 8.031 8.355 -0.324 RESID 88 (T): N 111.627 111.627 115.534 -3.907 RESID 88 (T): HA 4.624 4.624 4.150 0.474 RESID 88 (T): CA 60.554 60.554 65.039 -4.485 RESID 88 (T): CB 68.430 68.430 69.478 -1.048 RESID 88 (T): H 7.892 7.892 8.695 -0.803 RESID 89 (Q): N 117.361 117.361 117.728 -0.367 RESID 89 (Q): HA 3.851 3.851 4.390 -0.539 RESID 89 (Q): CA 58.911 58.911 56.611 2.300 RESID 89 (Q): CB 28.370 28.370 30.349 -1.979 RESID 89 (Q): H 8.188 8.188 8.303 -0.115 RESID 90 (A): N 122.998 122.998 123.998 -1.000 RESID 90 (A): HA 4.345 4.345 4.525 -0.180 RESID 90 (A): CA 49.726 49.726 51.041 -1.315 RESID 90 (A): CB 17.174 17.174 17.978 -0.804 RESID 90 (A): H 7.962 7.962 8.034 -0.072 RESID 91 (P): HA 3.468 3.468 3.910 -0.442 RESID 91 (P): CA 65.437 65.437 64.144 1.292 RESID 91 (P): CB 29.969 29.969 31.380 -1.411 RESID 92 (H): N 118.470 118.470 114.251 4.219 RESID 92 (H): HA 4.824 4.824 4.954 -0.130 RESID 92 (H): CA 54.201 54.201 54.700 -0.499 RESID 92 (H): CB 28.309 28.309 29.021 -0.713 RESID 92 (H): H 7.977 7.977 7.942 0.035 RESID 93 (S): N 108.425 108.425 114.926 -6.501 RESID 93 (S): HA 4.380 4.380 4.634 -0.254 RESID 93 (S): CA 57.696 57.696 57.810 -0.114 RESID 93 (S): CB 65.924 65.924 63.839 2.085 RESID 93 (S): H 6.374 6.374 7.758 -1.384 RESID 94 (A): N 130.109 130.109 124.043 6.066 RESID 94 (A): HA 4.276 4.276 4.927 -0.651 RESID 94 (A): CA 54.173 54.173 51.474 2.699 RESID 94 (A): CB 20.366 20.366 21.237 -0.871 RESID 94 (A): H 8.543 8.543 7.360 1.183 RESID 95 (T): N 110.794 110.794 113.306 -2.512 RESID 95 (T): HA 4.722 4.722 4.701 0.021 RESID 95 (T): CA 59.725 59.725 63.042 -3.317 RESID 95 (T): CB 70.157 70.157 70.612 -0.455 RESID 95 (T): H 8.925 8.925 8.941 -0.016 RESID 96 (A): N 121.615 121.615 121.882 -0.267 RESID 96 (A): HA 4.427 4.427 4.720 -0.293 RESID 96 (A): CA 51.536 51.536 51.577 -0.041 RESID 96 (A): CB 23.216 23.216 19.527 3.689 RESID 96 (A): H 7.954 7.954 8.264 -0.310 RESID 97 (Q): N 115.548 115.548 120.152 -4.604 RESID 97 (Q): HA 4.629 4.629 4.644 -0.015 RESID 97 (Q): CA 57.388 57.388 56.395 0.993 RESID 97 (Q): CB 30.757 30.757 29.328 1.429 RESID 97 (Q): H 7.866 7.866 8.017 -0.151 RESID 98 (F): N 117.593 117.593 120.327 -2.734 RESID 98 (F): HA 5.788 5.788 5.592 0.196 RESID 98 (F): CA 54.655 54.655 55.843 -1.188 RESID 98 (F): CB 43.225 43.225 43.253 -0.028 RESID 98 (F): H 7.623 7.623 8.063 -0.440 RESID 99 (F): N 116.226 116.226 114.681 1.545 RESID 99 (F): HA 5.732 5.732 5.239 0.493 RESID 99 (F): CA 55.049 55.049 55.792 -0.743 RESID 99 (F): CB 44.020 44.020 42.176 1.844 RESID 99 (F): H 9.518 9.518 8.750 0.768 RESID 100 (I): N 117.687 117.687 120.177 -2.490 RESID 100 (I): HA 4.827 4.827 4.831 -0.004 RESID 100 (I): CA 59.349 59.349 60.131 -0.782 RESID 100 (I): CB 39.669 39.669 40.055 -0.386 RESID 100 (I): H 9.136 9.136 9.165 -0.029 RESID 101 (N): N 126.524 126.524 128.302 -1.778 RESID 101 (N): HA 4.459 4.459 4.823 -0.364 RESID 101 (N): CA 55.733 55.733 53.157 2.576 RESID 101 (N): CB 39.926 39.926 38.277 1.649 RESID 101 (N): H 8.877 8.877 9.220 -0.343 RESID 102 (V): N 117.660 117.660 118.693 -1.033 RESID 102 (V): HA 4.411 4.411 3.984 0.427 RESID 102 (V): CA 61.907 61.907 63.989 -2.082 RESID 102 (V): CB 30.370 30.370 32.062 -1.692 RESID 102 (V): H 7.700 7.700 7.804 -0.104 RESID 103 (V): N 116.637 116.637 111.842 4.795 RESID 103 (V): HA 4.353 4.353 4.432 -0.079 RESID 103 (V): CA 59.659 59.659 58.615 1.044 RESID 103 (V): CB 35.510 35.510 35.606 -0.096 RESID 103 (V): H 7.753 7.753 6.975 0.778 RESID 104 (D): N 118.510 118.510 121.428 -2.918 RESID 104 (D): HA 4.255 4.255 4.588 -0.333 RESID 104 (D): CA 55.500 55.500 55.114 0.386 RESID 104 (D): CB 39.088 39.088 40.938 -1.850 RESID 104 (D): H 8.171 8.171 8.445 -0.274 RESID 105 (N): N 128.132 128.132 123.172 4.960 RESID 105 (N): HA 5.079 5.079 4.749 0.330 RESID 105 (N): CA 51.529 51.529 51.911 -0.382 RESID 105 (N): CB 39.135 39.135 39.230 -0.095 RESID 105 (N): H 8.352 8.352 8.820 -0.468 RESID 106 (D): N 121.636 121.636 120.013 1.623 RESID 106 (D): HA 4.271 4.271 4.575 -0.304 RESID 106 (D): CA 56.787 56.787 56.694 0.093 RESID 106 (D): CB 39.805 39.805 40.666 -0.861 RESID 106 (D): H 8.203 8.203 8.506 -0.303 RESID 107 (F): N 114.525 114.525 115.852 -1.327 RESID 107 (F): HA 4.498 4.498 4.570 -0.072 RESID 107 (F): CA 57.395 57.395 58.424 -1.029 RESID 107 (F): CB 36.780 36.780 38.189 -1.409 RESID 107 (F): H 7.388 7.388 7.532 -0.144 RESID 108 (L): N 121.576 121.576 118.487 3.089 RESID 108 (L): HA 4.466 4.466 4.520 -0.054 RESID 108 (L): CA 54.478 54.478 55.228 -0.750 RESID 108 (L): CB 42.099 42.099 41.293 0.806 RESID 108 (L): H 7.163 7.163 7.575 -0.412 RESID 109 (N): N 116.121 116.121 118.024 -1.903 RESID 109 (N): HA 5.149 5.149 4.901 0.248 RESID 109 (N): CA 52.970 52.970 53.214 -0.244 RESID 109 (N): CB 38.119 38.119 39.168 -1.049 RESID 109 (N): H 7.312 7.312 7.555 -0.243 RESID 110 (F): N 124.182 124.182 119.871 4.311 RESID 110 (F): HA 4.252 4.252 4.818 -0.566 RESID 110 (F): CA 59.055 59.055 59.164 -0.109 RESID 110 (F): CB 39.793 39.793 40.219 -0.426 RESID 110 (F): H 8.825 8.825 8.896 -0.071 RESID 111 (S): N 122.136 122.136 121.542 0.594 RESID 111 (S): HA 4.179 4.179 4.374 -0.195 RESID 111 (S): CA 57.521 57.521 57.869 -0.348 RESID 111 (S): CB 64.617 64.617 64.127 0.490 RESID 111 (S): H 9.456 9.456 8.354 1.102 RESID 112 (G): N 110.435 110.435 107.415 3.020 RESID 112 (G): CA 45.378 45.378 44.627 0.750 RESID 112 (G): H 5.514 5.514 7.079 -1.565 RESID 113 (E): N 118.926 118.926 116.463 2.463 RESID 113 (E): HA 2.647 2.647 3.625 -0.978 RESID 113 (E): CA 54.970 54.970 57.222 -2.252 RESID 113 (E): CB 26.663 26.663 29.203 -2.539 RESID 113 (E): H 7.862 7.862 7.994 -0.132 RESID 114 (S): N 119.323 119.323 114.277 5.046 RESID 114 (S): HA 4.625 4.625 4.738 -0.113 RESID 114 (S): CA 56.279 56.279 55.876 0.403 RESID 114 (S): H 7.621 7.621 7.999 -0.378 RESID 115 (L): N 122.373 122.373 129.611 -7.238 RESID 115 (L): HA 4.117 4.117 3.745 0.372 RESID 115 (L): CA 58.960 58.960 57.307 1.653 RESID 115 (L): CB 41.125 41.125 41.732 -0.607 RESID 115 (L): H 8.745 8.745 9.070 -0.325 RESID 116 (Q): N 114.490 114.490 116.192 -1.702 RESID 116 (Q): HA 4.262 4.262 4.151 0.111 RESID 116 (Q): CA 57.127 57.127 56.948 0.179 RESID 116 (Q): CB 28.197 28.197 28.386 -0.189 RESID 116 (Q): H 8.292 8.292 8.084 0.208 RESID 117 (G): N 109.729 109.729 109.135 0.594 RESID 117 (G): CA 45.541 45.541 44.859 0.682 RESID 117 (G): H 7.832 7.832 8.243 -0.411 RESID 118 (W): N 123.807 123.807 123.802 0.005 RESID 118 (W): HA 4.314 4.314 4.794 -0.480 RESID 118 (W): CA 62.294 62.294 54.265 8.029 RESID 118 (W): CB 30.167 30.167 27.725 2.442 RESID 118 (W): H 7.801 7.801 7.973 -0.172 RESID 119 (G): N 124.815 124.815 112.667 12.148 RESID 119 (G): CA 45.319 45.319 45.287 0.032 RESID 119 (G): H 7.438 7.438 8.655 -1.217 RESID 120 (Y): N 119.720 119.720 118.539 1.181 RESID 120 (Y): HA 5.202 5.202 5.019 0.183 RESID 120 (Y): CA 57.319 57.319 57.217 0.102 RESID 120 (Y): CB 39.739 39.739 41.928 -2.188 RESID 120 (Y): H 8.281 8.281 8.794 -0.513 RESID 121 (C): N 126.117 126.117 122.633 3.484 RESID 121 (C): HA 4.239 4.239 4.719 -0.480 RESID 121 (C): CA 59.697 59.697 58.101 1.596 RESID 121 (C): CB 28.010 28.010 29.754 -1.744 RESID 121 (C): H 9.818 9.818 8.998 0.820 RESID 122 (V): N 106.168 106.168 129.530 -23.362 RESID 122 (V): HA 4.563 4.563 4.210 0.353 RESID 122 (V): CA 62.650 62.650 63.072 -0.421 RESID 122 (V): CB 31.479 31.479 30.124 1.355 RESID 122 (V): H 9.382 9.382 8.982 0.400 RESID 123 (F): N 118.398 118.398 125.326 -6.928 RESID 123 (F): HA 4.861 4.861 4.587 0.274 RESID 123 (F): CA 54.939 54.939 57.612 -2.673 RESID 123 (F): CB 41.640 41.640 39.707 1.933 RESID 123 (F): H 7.842 7.842 8.262 -0.420 RESID 124 (A): N 124.412 124.412 118.554 5.858 RESID 124 (A): HA 3.650 3.650 3.603 0.047 RESID 124 (A): CA 50.759 50.759 50.583 0.176 RESID 124 (A): CB 22.635 22.635 20.682 1.953 RESID 124 (A): H 7.327 7.327 6.988 0.339 RESID 125 (E): N 115.272 115.272 117.411 -2.139 RESID 125 (E): HA 4.771 4.771 4.639 0.132 RESID 125 (E): CA 54.651 54.651 54.279 0.372 RESID 125 (E): CB 32.770 32.770 33.460 -0.690 RESID 125 (E): H 8.223 8.223 8.142 0.081 RESID 126 (V): N 123.948 123.948 121.602 2.346 RESID 126 (V): HA 3.909 3.909 3.952 -0.043 RESID 126 (V): CA 63.265 63.265 63.623 -0.358 RESID 126 (V): CB 31.810 31.810 32.624 -0.814 RESID 126 (V): H 8.786 8.786 8.265 0.521 RESID 127 (V): N 123.644 123.644 126.399 -2.755 RESID 127 (V): HA 4.350 4.350 4.116 0.234 RESID 127 (V): CA 61.494 61.494 62.808 -1.314 RESID 127 (V): CB 32.482 32.482 32.816 -0.334 RESID 127 (V): H 9.096 9.096 8.973 0.123 RESID 128 (D): N 121.165 121.165 119.085 2.080 RESID 128 (D): HA 4.922 4.922 4.817 0.105 RESID 128 (D): CA 54.401 54.401 53.708 0.693 RESID 128 (D): CB 43.049 43.049 44.289 -1.240 RESID 128 (D): H 7.719 7.719 7.673 0.046 RESID 129 (G): N 110.821 110.821 107.810 3.011 RESID 129 (G): CA 45.761 45.761 45.689 0.072 RESID 129 (G): H 8.276 8.276 8.932 -0.656 RESID 130 (M): N 122.991 122.991 119.425 3.566 RESID 130 (M): HA 4.468 4.468 4.154 0.314 RESID 130 (M): CA 55.953 55.953 58.484 -2.531 RESID 130 (M): CB 28.771 28.771 31.831 -3.060 RESID 130 (M): H 8.945 8.945 8.396 0.549 RESID 131 (D): N 117.183 117.183 118.829 -1.646 RESID 131 (D): HA 4.245 4.245 4.464 -0.219 RESID 131 (D): CA 56.639 56.639 57.169 -0.530 RESID 131 (D): CB 38.678 38.678 40.319 -1.641 RESID 131 (D): H 8.924 8.924 8.736 0.188 RESID 132 (V): N 124.340 124.340 118.959 5.381 RESID 132 (V): HA 3.439 3.439 3.791 -0.352 RESID 132 (V): CA 66.015 66.015 65.719 0.297 RESID 132 (V): CB 30.781 30.781 32.094 -1.313 RESID 132 (V): H 7.222 7.222 7.491 -0.269 RESID 133 (V): N 121.730 121.730 120.524 1.206 RESID 133 (V): HA 3.018 3.018 3.485 -0.467 RESID 133 (V): CA 67.076 67.076 66.947 0.129 RESID 133 (V): CB 30.820 30.820 31.377 -0.557 RESID 133 (V): H 7.367 7.367 8.078 -0.711 RESID 134 (D): N 117.555 117.555 116.366 1.189 RESID 134 (D): HA 4.250 4.250 4.408 -0.158 RESID 134 (D): CA 56.263 56.263 56.510 -0.247 RESID 134 (D): CB 39.812 39.812 41.093 -1.280 RESID 134 (D): H 8.411 8.411 8.191 0.220 RESID 135 (K): N 122.646 122.646 119.014 3.632 RESID 135 (K): HA 4.001 4.001 4.225 -0.224 RESID 135 (K): CA 58.908 58.908 57.684 1.224 RESID 135 (K): CB 32.010 32.010 32.295 -0.285 RESID 135 (K): H 7.418 7.418 7.417 0.001 RESID 136 (I): N 121.613 121.613 118.896 2.717 RESID 136 (I): HA 3.062 3.062 3.504 -0.442 RESID 136 (I): CA 65.307 65.307 65.042 0.265 RESID 136 (I): CB 37.299 37.299 37.799 -0.500 RESID 136 (I): H 8.075 8.075 8.248 -0.173 RESID 137 (K): N 113.499 113.499 116.082 -2.583 RESID 137 (K): HA 3.744 3.744 4.164 -0.420 RESID 137 (K): CA 57.888 57.888 57.793 0.095 RESID 137 (K): CB 31.355 31.355 32.070 -0.715 RESID 137 (K): H 7.976 7.976 7.645 0.331 RESID 138 (G): N 104.829 104.829 106.563 -1.734 RESID 138 (G): CA 44.181 44.181 45.070 -0.889 RESID 138 (G): H 6.858 6.858 7.634 -0.776 RESID 139 (V): N 116.189 116.189 117.088 -0.899 RESID 139 (V): HA 4.083 4.083 4.024 0.059 RESID 139 (V): CA 61.744 61.744 64.030 -2.286 RESID 139 (V): CB 32.850 32.850 32.360 0.490 RESID 139 (V): H 7.220 7.220 7.707 -0.487 RESID 140 (A): N 123.097 123.097 119.524 3.573 RESID 140 (A): HA 4.282 4.282 4.519 -0.237 RESID 140 (A): CA 52.850 52.850 51.948 0.902 RESID 140 (A): CB 18.372 18.372 20.285 -1.913 RESID 140 (A): H 8.262 8.262 7.889 0.373 RESID 141 (T): N 113.326 113.326 112.485 0.841 RESID 141 (T): HA 4.925 4.925 4.786 0.139 RESID 141 (T): CA 59.382 59.382 60.413 -1.031 RESID 141 (T): CB 73.286 73.286 71.551 1.735 RESID 141 (T): H 8.278 8.278 8.159 0.119 RESID 142 (G): N 107.299 107.299 108.739 -1.440 RESID 142 (G): CA 45.172 45.172 45.685 -0.513 RESID 142 (G): H 8.484 8.484 8.221 0.263 RESID 143 (R): N 120.230 120.230 121.011 -0.781 RESID 143 (R): HA 4.797 4.797 4.186 0.611 RESID 143 (R): CA 55.200 55.200 57.286 -2.086 RESID 143 (R): CB 31.351 31.351 31.069 0.282 RESID 143 (R): H 8.185 8.185 8.481 -0.296 RESID 144 (S): N 119.429 119.429 119.252 0.177 RESID 144 (S): HA 4.466 4.466 4.722 -0.256 RESID 144 (S): CA 56.856 56.856 57.508 -0.652 RESID 144 (S): CB 63.174 63.174 65.446 -2.272 RESID 144 (S): H 8.427 8.427 8.489 -0.062 RESID 145 (G): N 117.736 117.736 110.087 7.649 RESID 145 (G): CA 46.686 46.686 45.968 0.718 RESID 145 (G): H 8.902 8.902 8.982 -0.080 RESID 146 (M): N 125.723 125.723 113.683 12.040 RESID 146 (M): HA 4.315 4.315 4.555 -0.240 RESID 146 (M): CA 55.431 55.431 55.557 -0.126 RESID 146 (M): H 8.827 8.827 7.436 1.391 RESID 147 (H): N 121.581 121.581 118.340 3.241 RESID 147 (H): HA 4.424 4.424 4.949 -0.525 RESID 147 (H): CA 56.075 56.075 55.740 0.335 RESID 147 (H): CB 31.593 31.593 33.444 -1.851 RESID 147 (H): H 8.010 8.010 8.151 -0.141 RESID 148 (Q): N 121.305 121.305 120.187 1.118 RESID 148 (Q): HA 4.470 4.470 4.548 -0.078 RESID 148 (Q): CA 54.464 54.464 54.993 -0.529 RESID 148 (Q): CB 31.691 31.691 31.908 -0.217 RESID 148 (Q): H 8.681 8.681 8.612 0.069 RESID 149 (D): N 117.085 117.085 118.600 -1.515 RESID 149 (D): CB 39.479 39.479 39.698 -0.219 RESID 149 (D): H 8.635 8.635 8.797 -0.162 RESID 150 (V): N 120.313 120.313 112.068 8.245 RESID 150 (V): HA 4.379 4.379 4.926 -0.547 RESID 150 (V): CA 59.168 59.168 58.248 0.920 RESID 150 (V): CB 33.080 33.080 33.367 -0.287 RESID 150 (V): H 8.470 8.470 7.589 0.881 RESID 151 (P): HA 4.414 4.414 4.609 -0.196 RESID 151 (P): CA 63.936 63.936 62.662 1.274 RESID 151 (P): CB 32.176 32.176 32.417 -0.241 RESID 152 (K): N 125.675 125.675 120.967 4.708 RESID 152 (K): HA 3.871 3.871 4.222 -0.351 RESID 152 (K): CA 58.601 58.601 57.264 1.337 RESID 152 (K): CB 31.785 31.785 32.409 -0.624 RESID 152 (K): H 8.169 8.169 8.520 -0.351 RESID 153 (E): N 119.081 119.081 120.959 -1.878 RESID 153 (E): HA 4.395 4.395 4.336 0.059 RESID 153 (E): CA 54.216 54.216 55.502 -1.286 RESID 153 (E): CB 30.738 30.738 30.623 0.115 RESID 153 (E): H 7.960 7.960 8.083 -0.123 RESID 154 (D): N 121.884 121.884 121.576 0.308 RESID 154 (D): HA 4.232 4.232 4.629 -0.397 RESID 154 (D): CA 56.100 56.100 54.400 1.700 RESID 154 (D): CB 40.540 40.540 41.299 -0.759 RESID 154 (D): H 8.149 8.149 8.575 -0.426 RESID 155 (V): N 129.777 129.777 124.894 4.883 RESID 155 (V): HA 4.439 4.439 4.508 -0.069 RESID 155 (V): CA 62.311 62.311 61.821 0.490 RESID 155 (V): CB 31.469 31.469 32.589 -1.120 RESID 155 (V): H 10.043 10.043 8.758 1.285 RESID 156 (I): N 125.807 125.807 122.344 3.463 RESID 156 (I): HA 4.412 4.412 5.353 -0.941 RESID 156 (I): CA 60.685 60.685 58.813 1.872 RESID 156 (I): CB 42.914 42.914 42.836 0.078 RESID 156 (I): H 8.252 8.252 9.561 -1.309 RESID 157 (I): N 126.581 126.581 125.978 0.603 RESID 157 (I): HA 3.679 3.679 4.158 -0.479 RESID 157 (I): CA 62.505 62.505 62.394 0.111 RESID 157 (I): CB 36.372 36.372 36.638 -0.266 RESID 157 (I): H 9.168 9.168 9.063 0.105 RESID 158 (E): N 130.185 130.185 129.115 1.070 RESID 158 (E): HA 4.040 4.040 4.276 -0.236 RESID 158 (E): CA 58.906 58.906 58.701 0.205 RESID 158 (E): CB 29.998 29.998 30.790 -0.792 RESID 158 (E): H 8.910 8.910 8.756 0.154 RESID 159 (S): N 108.037 108.037 111.037 -3.000 RESID 159 (S): HA 4.399 4.399 4.896 -0.497 RESID 159 (S): CA 57.505 57.505 57.313 0.192 RESID 159 (S): CB 64.403 64.403 65.010 -0.607 RESID 159 (S): H 7.772 7.772 8.276 -0.504 RESID 160 (V): N 119.790 119.790 121.622 -1.832 RESID 160 (V): HA 5.175 5.175 5.402 -0.227 RESID 160 (V): CA 60.565 60.565 60.442 0.123 RESID 160 (V): CB 35.015 35.015 35.520 -0.505 RESID 160 (V): H 7.681 7.681 8.249 -0.568 RESID 161 (T): N 122.628 122.628 121.107 1.521 RESID 161 (T): HA 4.662 4.662 4.708 -0.046 RESID 161 (T): CA 61.452 61.452 60.735 0.717 RESID 161 (T): CB 70.781 70.781 72.087 -1.306 RESID 161 (T): H 8.817 8.817 9.155 -0.338 RESID 162 (V): N 129.304 129.304 125.927 3.377 RESID 162 (V): HA 4.487 4.487 4.518 -0.031 RESID 162 (V): CA 61.757 61.757 61.827 -0.070 RESID 162 (V): CB 32.482 32.482 31.630 0.852 RESID 162 (V): H 9.075 9.075 8.524 0.551 RESID 163 (S): N 123.979 123.979 124.137 -0.158 RESID 163 (S): HA 4.601 4.601 4.693 -0.092 RESID 163 (S): CA 57.521 57.521 57.185 0.336 RESID 163 (S): CB 64.409 64.409 65.311 -0.902 RESID 163 (S): H 8.727 8.727 8.897 -0.170 N HA C CA CB H RESID 3 (T): -2.708 0.210 ----- -0.671 0.805 -0.235 RESID 4 (F): -1.045 -0.175 ----- -0.961 -1.123 0.363 RESID 5 (H): 1.247 0.407 ----- -1.332 -3.620 -0.423 RESID 6 (T): 0.171 1.112 ----- 1.721 1.297 -0.308 RESID 7 (N): -0.306 -0.024 ----- 0.006 -3.181 0.631 RESID 8 (H): 2.110 -0.215 ----- 1.163 1.031 1.407 RESID 9 (G): 0.273 ----- ----- -1.038 ----- -0.344 RESID 10 (D): 0.893 0.801 ----- -0.906 0.178 0.444 RESID 11 (I): -3.084 -0.317 ----- 1.086 -0.707 -0.033 RESID 12 (V): 5.000 -0.294 ----- 1.699 -2.846 0.019 RESID 13 (I): 2.033 -0.142 ----- 0.240 -0.095 0.504 RESID 14 (K): 0.214 0.144 ----- -0.596 0.240 -0.043 RESID 15 (T): -3.780 -0.073 ----- -0.928 -0.333 -0.045 RESID 16 (F): -1.229 0.530 ----- -1.459 -0.659 -0.521 RESID 17 (D): -2.811 -0.797 ----- 0.473 -2.005 0.806 RESID 18 (D): -6.062 -0.198 ----- -1.101 -1.070 -0.192 RESID 19 (K): 1.530 -0.008 ----- -0.263 0.110 -0.058 RESID 20 (A): 2.069 -0.413 ----- -0.846 -0.594 -0.662 RESID 21 (P): ----- 0.148 ----- 0.598 -0.283 ----- RESID 22 (E): 4.372 -0.138 ----- 0.408 -0.531 1.740 RESID 23 (T): 4.638 -0.502 ----- -0.344 -1.179 0.638 RESID 24 (V): 3.469 -0.283 ----- 1.319 -0.347 0.740 RESID 25 (K): 0.852 -0.109 ----- 0.821 -0.227 -0.745 RESID 26 (N): -1.177 -0.388 ----- 0.407 2.188 -0.269 RESID 27 (F): -2.130 0.122 ----- -0.532 0.698 -0.315 RESID 28 (L): 0.743 -0.081 ----- -0.232 -0.110 0.614 RESID 29 (D): 2.387 -0.008 ----- 0.233 -1.286 -0.134 RESID 30 (Y): -0.420 -0.204 ----- 0.360 -0.206 -0.077 RESID 31 (C): -2.159 -0.138 ----- 0.173 -0.043 0.155 RESID 32 (R): 1.128 -0.174 ----- 0.544 0.059 0.707 RESID 33 (E): 0.603 -0.128 ----- 0.113 -0.524 0.041 RESID 34 (G): 0.210 ----- ----- 0.228 ----- -0.443 RESID 35 (F): 0.160 -0.367 ----- -0.117 0.699 -0.088 RESID 36 (Y): -2.628 0.034 ----- -0.685 -0.426 -1.057 RESID 37 (N): 1.953 -0.732 ----- 0.151 -2.205 -0.558 RESID 38 (N): 3.109 -0.349 ----- 0.367 0.946 0.802 RESID 39 (T): -3.240 -0.244 ----- 0.056 1.210 -0.225 RESID 40 (I): -7.266 0.595 ----- 0.227 -1.736 -0.745 RESID 41 (F): -1.681 0.295 ----- 1.052 0.481 -0.528 RESID 42 (H): -0.262 0.107 ----- -2.773 0.883 0.080 RESID 43 (R): 6.001 -0.496 ----- 0.693 -1.041 -0.849 RESID 44 (V): 3.369 -0.366 ----- 1.137 -0.754 0.347 RESID 45 (I): 0.807 -0.244 ----- 0.795 -1.987 0.292 RESID 46 (N): 0.304 -0.373 ----- -0.182 -1.920 0.309 RESID 47 (G): 0.862 ----- ----- 0.032 ----- -1.320 RESID 48 (F): -1.995 0.198 ----- 1.978 -3.115 -0.036 RESID 49 (M): -0.022 0.471 ----- 1.856 1.613 1.500 RESID 50 (I): -2.456 -0.151 ----- 0.460 -0.586 -0.020 RESID 51 (Q): 2.580 0.133 ----- 0.151 -1.492 0.555 RESID 52 (G): 2.466 ----- ----- 1.044 ----- -0.425 RESID 53 (G): -1.065 ----- ----- -0.113 ----- -0.097 RESID 54 (G): 23.369 ----- ----- -0.296 ----- 0.529 RESID 55 (F): 4.743 -0.325 ----- 0.619 -0.959 1.929 RESID 56 (E): 0.405 -0.279 ----- 0.846 -0.837 0.254 RESID 57 (P): ----- -0.364 ----- 0.429 -0.749 ----- RESID 58 (G): 8.744 ----- ----- 0.012 ----- 1.395 RESID 59 (M): -2.044 0.078 ----- -1.252 -3.219 0.103 RESID 60 (K): -0.184 0.061 ----- -0.997 -0.359 -0.664 RESID 61 (Q): 3.902 -0.770 ----- 0.131 -0.944 0.172 RESID 62 (K): -0.075 -0.055 ----- 0.624 -0.259 -0.332 RESID 63 (A): 3.456 -0.358 ----- 1.388 0.543 -0.261 RESID 64 (T): -3.308 0.184 ----- -2.115 2.893 0.308 RESID 65 (K): -8.422 -0.046 ----- 0.374 -3.260 -0.565 RESID 66 (E): -0.129 0.060 ----- -0.349 0.122 -0.671 RESID 67 (P): ----- 0.214 ----- -0.884 0.306 ----- RESID 68 (I): -8.925 -0.052 ----- -0.997 1.845 -0.618 RESID 69 (K): -2.362 -0.713 ----- 0.177 -1.318 -0.445 RESID 70 (N): 7.237 -0.501 ----- -0.384 -1.822 1.924 RESID 71 (E): 2.363 0.001 ----- -1.202 0.119 -0.615 RESID 72 (A): -2.894 -0.013 ----- 0.349 -0.451 0.393 RESID 73 (N): -2.579 0.463 ----- -1.186 -1.453 -0.642 RESID 74 (N): 1.996 -0.113 ----- -0.255 0.197 1.024 RESID 75 (G): 0.997 ----- ----- 0.236 ----- 0.214 RESID 76 (L): -0.102 0.043 ----- -0.517 -1.350 -0.366 RESID 77 (K): 3.226 -0.314 ----- -0.028 -0.721 -0.079 RESID 78 (N): 0.275 -0.348 ----- 1.154 -0.966 0.099 RESID 79 (T): 2.227 -0.462 ----- 0.527 -0.539 0.195 RESID 80 (R): 0.174 -0.742 ----- 0.631 -1.125 0.119 RESID 81 (G): 0.071 ----- ----- -0.092 ----- -0.343 RESID 82 (T): -1.891 -0.006 ----- 1.649 0.868 0.354 RESID 83 (L): -1.191 0.003 ----- 0.392 -2.018 -0.409 RESID 84 (A): -2.415 0.204 ----- -0.489 1.266 0.022 RESID 85 (M): -1.993 0.270 ----- -2.557 -3.966 -0.607 RESID 86 (A): 1.242 -0.361 ----- 0.201 -1.446 -0.366 RESID 87 (R): -5.395 -0.165 ----- 0.918 -3.223 -0.324 RESID 88 (T): -3.907 0.474 ----- -4.485 -1.048 -0.803 RESID 89 (Q): -0.367 -0.539 ----- 2.300 -1.979 -0.115 RESID 90 (A): -1.000 -0.180 ----- -1.315 -0.804 -0.072 RESID 91 (P): ----- -0.442 ----- 1.292 -1.411 ----- RESID 92 (H): 4.219 -0.130 ----- -0.499 -0.713 0.035 RESID 93 (S): -6.501 -0.254 ----- -0.114 2.085 -1.384 RESID 94 (A): 6.066 -0.651 ----- 2.699 -0.871 1.183 RESID 95 (T): -2.512 0.021 ----- -3.317 -0.455 -0.016 RESID 96 (A): -0.267 -0.293 ----- -0.041 3.689 -0.310 RESID 97 (Q): -4.604 -0.015 ----- 0.993 1.429 -0.151 RESID 98 (F): -2.734 0.196 ----- -1.188 -0.028 -0.440 RESID 99 (F): 1.545 0.493 ----- -0.743 1.844 0.768 RESID 100 (I): -2.490 -0.004 ----- -0.782 -0.386 -0.029 RESID 101 (N): -1.778 -0.364 ----- 2.576 1.649 -0.343 RESID 102 (V): -1.033 0.427 ----- -2.082 -1.692 -0.104 RESID 103 (V): 4.795 -0.079 ----- 1.044 -0.096 0.778 RESID 104 (D): -2.918 -0.333 ----- 0.386 -1.850 -0.274 RESID 105 (N): 4.960 0.330 ----- -0.382 -0.095 -0.468 RESID 106 (D): 1.623 -0.304 ----- 0.093 -0.861 -0.303 RESID 107 (F): -1.327 -0.072 ----- -1.029 -1.409 -0.144 RESID 108 (L): 3.089 -0.054 ----- -0.750 0.806 -0.412 RESID 109 (N): -1.903 0.248 ----- -0.244 -1.049 -0.243 RESID 110 (F): 4.311 -0.566 ----- -0.109 -0.426 -0.071 RESID 111 (S): 0.594 -0.195 ----- -0.348 0.490 1.102 RESID 112 (G): 3.020 ----- ----- 0.750 ----- -1.565 RESID 113 (E): 2.463 -0.978 ----- -2.252 -2.539 -0.132 RESID 114 (S): 5.046 -0.113 ----- 0.403 ----- -0.378 RESID 115 (L): -7.238 0.372 ----- 1.653 -0.607 -0.325 RESID 116 (Q): -1.702 0.111 ----- 0.179 -0.189 0.208 RESID 117 (G): 0.594 ----- ----- 0.682 ----- -0.411 RESID 118 (W): 0.005 -0.480 ----- 8.029 2.442 -0.172 RESID 119 (G): 12.148 ----- ----- 0.032 ----- -1.217 RESID 120 (Y): 1.181 0.183 ----- 0.102 -2.188 -0.513 RESID 121 (C): 3.484 -0.480 ----- 1.596 -1.744 0.820 RESID 122 (V): -23.362 0.353 ----- -0.421 1.355 0.400 RESID 123 (F): -6.928 0.274 ----- -2.673 1.933 -0.420 RESID 124 (A): 5.858 0.047 ----- 0.176 1.953 0.339 RESID 125 (E): -2.139 0.132 ----- 0.372 -0.690 0.081 RESID 126 (V): 2.346 -0.043 ----- -0.358 -0.814 0.521 RESID 127 (V): -2.755 0.234 ----- -1.314 -0.334 0.123 RESID 128 (D): 2.080 0.105 ----- 0.693 -1.240 0.046 RESID 129 (G): 3.011 ----- ----- 0.072 ----- -0.656 RESID 130 (M): 3.566 0.314 ----- -2.531 -3.060 0.549 RESID 131 (D): -1.646 -0.219 ----- -0.530 -1.641 0.188 RESID 132 (V): 5.381 -0.352 ----- 0.297 -1.313 -0.269 RESID 133 (V): 1.206 -0.467 ----- 0.129 -0.557 -0.711 RESID 134 (D): 1.189 -0.158 ----- -0.247 -1.280 0.220 RESID 135 (K): 3.632 -0.224 ----- 1.224 -0.285 0.001 RESID 136 (I): 2.717 -0.442 ----- 0.265 -0.500 -0.173 RESID 137 (K): -2.583 -0.420 ----- 0.095 -0.715 0.331 RESID 138 (G): -1.734 ----- ----- -0.889 ----- -0.776 RESID 139 (V): -0.899 0.059 ----- -2.286 0.490 -0.487 RESID 140 (A): 3.573 -0.237 ----- 0.902 -1.913 0.373 RESID 141 (T): 0.841 0.139 ----- -1.031 1.735 0.119 RESID 142 (G): -1.440 ----- ----- -0.513 ----- 0.263 RESID 143 (R): -0.781 0.611 ----- -2.086 0.282 -0.296 RESID 144 (S): 0.177 -0.256 ----- -0.652 -2.272 -0.062 RESID 145 (G): 7.649 ----- ----- 0.718 ----- -0.080 RESID 146 (M): 12.040 -0.240 ----- -0.126 ----- 1.391 RESID 147 (H): 3.241 -0.525 ----- 0.335 -1.851 -0.141 RESID 148 (Q): 1.118 -0.078 ----- -0.529 -0.217 0.069 RESID 149 (D): -1.515 ----- ----- ----- -0.219 -0.162 RESID 150 (V): 8.245 -0.547 ----- 0.920 -0.287 0.881 RESID 151 (P): ----- -0.196 ----- 1.274 -0.241 ----- RESID 152 (K): 4.708 -0.351 ----- 1.337 -0.624 -0.351 RESID 153 (E): -1.878 0.059 ----- -1.286 0.115 -0.123 RESID 154 (D): 0.308 -0.397 ----- 1.700 -0.759 -0.426 RESID 155 (V): 4.883 -0.069 ----- 0.490 -1.120 1.285 RESID 156 (I): 3.463 -0.941 ----- 1.872 0.078 -1.309 RESID 157 (I): 0.603 -0.479 ----- 0.111 -0.266 0.105 RESID 158 (E): 1.070 -0.236 ----- 0.205 -0.792 0.154 RESID 159 (S): -3.000 -0.497 ----- 0.192 -0.607 -0.504 RESID 160 (V): -1.832 -0.227 ----- 0.123 -0.505 -0.568 RESID 161 (T): 1.521 -0.046 ----- 0.717 -1.306 -0.338 RESID 162 (V): 3.377 -0.031 ----- -0.070 0.852 0.551 RESID 163 (S): -0.158 -0.092 ----- 0.336 -0.902 -0.170 DATA CS_STAT_INFO N RMS: 4.362 ppm Count: 157 Average Difference: -0.536 +/- 4.343 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 161 Average Difference: 0.097 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 161 Average Difference: -0.038 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 144 Average Difference: 0.495 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 157 Average Difference: 0.012 +/- 0.610 ppm