For BMRB entry 18250: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 114.418 7.845 RESID 2 (S): HA 4.270 4.270 4.708 -0.438 RESID 2 (S): CA 59.961 59.961 59.214 0.747 RESID 2 (S): CB 64.958 64.958 64.088 0.870 RESID 2 (S): H 7.955 7.955 8.222 -0.267 RESID 3 (Q): HA 4.387 4.387 4.332 0.055 RESID 3 (Q): C 179.078 179.078 177.081 1.997 RESID 3 (Q): CA 56.616 56.616 58.522 -1.906 RESID 3 (Q): CB 29.224 29.224 28.529 0.695 RESID 4 (S): N 117.102 117.102 112.106 4.996 RESID 4 (S): HA 4.465 4.465 4.483 -0.018 RESID 4 (S): C 175.930 175.930 176.020 -0.090 RESID 4 (S): CA 58.994 58.994 60.774 -1.780 RESID 4 (S): CB 63.490 63.490 62.815 0.675 RESID 4 (S): H 8.647 8.647 8.386 0.261 RESID 5 (N): N 122.476 122.476 120.571 1.905 RESID 5 (N): HA 4.744 4.744 4.651 0.093 RESID 5 (N): C 177.378 177.378 177.160 0.218 RESID 5 (N): CA 56.150 56.150 55.517 0.632 RESID 5 (N): CB 38.363 38.363 38.578 -0.215 RESID 5 (N): H 8.603 8.603 7.956 0.647 RESID 6 (R): N 120.024 120.024 120.056 -0.032 RESID 6 (R): HA 3.927 3.927 4.099 -0.172 RESID 6 (R): C 177.331 177.331 177.485 -0.154 RESID 6 (R): CA 59.861 59.861 59.617 0.243 RESID 6 (R): CB 29.756 29.756 30.151 -0.395 RESID 6 (R): H 8.252 8.252 7.580 0.672 RESID 7 (E): N 117.799 117.799 119.642 -1.843 RESID 7 (E): HA 3.907 3.907 4.026 -0.119 RESID 7 (E): C 179.388 179.388 179.156 0.232 RESID 7 (E): CA 59.380 59.380 59.376 0.004 RESID 7 (E): CB 29.624 29.624 29.230 0.394 RESID 7 (E): H 7.953 7.953 7.553 0.400 RESID 8 (L): N 119.794 119.794 118.254 1.540 RESID 8 (L): HA 3.875 3.875 4.140 -0.265 RESID 8 (L): C 178.368 178.368 178.233 0.135 RESID 8 (L): CA 58.116 58.116 57.018 1.098 RESID 8 (L): CB 41.926 41.926 41.872 0.054 RESID 8 (L): H 7.726 7.726 7.373 0.353 RESID 9 (V): N 117.818 117.818 117.015 0.803 RESID 9 (V): HA 3.678 3.678 3.777 -0.099 RESID 9 (V): C 177.085 177.085 177.449 -0.364 RESID 9 (V): CA 67.766 67.766 64.865 2.901 RESID 9 (V): CB 32.429 32.429 32.161 0.268 RESID 9 (V): H 7.765 7.765 7.107 0.658 RESID 10 (V): N 117.317 117.317 121.009 -3.692 RESID 10 (V): HA 2.926 2.926 2.990 -0.064 RESID 10 (V): C 178.588 178.588 177.242 1.346 RESID 10 (V): CA 67.029 67.029 67.455 -0.426 RESID 10 (V): CB 31.401 31.401 31.174 0.227 RESID 10 (V): H 8.333 8.333 8.346 -0.013 RESID 11 (D): N 120.859 120.859 118.895 1.964 RESID 11 (D): HA 4.083 4.083 4.232 -0.149 RESID 11 (D): C 177.495 177.495 178.722 -1.227 RESID 11 (D): CA 58.947 58.947 57.288 1.659 RESID 11 (D): CB 43.345 43.345 40.911 2.434 RESID 11 (D): H 8.070 8.070 7.994 0.076 RESID 12 (F): N 120.293 120.293 120.785 -0.492 RESID 12 (F): HA 3.953 3.953 4.264 -0.311 RESID 12 (F): C 178.083 178.083 177.046 1.037 RESID 12 (F): CA 63.221 63.221 61.336 1.885 RESID 12 (F): CB 40.134 40.134 39.570 0.564 RESID 12 (F): H 8.327 8.327 7.323 1.004 RESID 13 (L): N 116.845 116.845 120.151 -3.306 RESID 13 (L): HA 3.990 3.990 3.989 0.001 RESID 13 (L): C 179.454 179.454 179.123 0.331 RESID 13 (L): CA 58.291 58.291 57.940 0.351 RESID 13 (L): CB 41.739 41.739 41.382 0.357 RESID 13 (L): H 8.907 8.907 8.874 0.033 RESID 14 (S): N 114.306 114.306 114.897 -0.591 RESID 14 (S): HA 4.257 4.257 4.245 0.012 RESID 14 (S): C 177.281 177.281 176.616 0.665 RESID 14 (S): CA 62.641 62.641 61.641 1.000 RESID 14 (S): CB 62.594 62.594 63.035 -0.440 RESID 14 (S): H 8.503 8.503 8.455 0.048 RESID 15 (Y): N 124.988 124.988 123.166 1.822 RESID 15 (Y): HA 4.388 4.388 4.323 0.065 RESID 15 (Y): C 178.247 178.247 177.664 0.583 RESID 15 (Y): CA 60.311 60.311 60.802 -0.491 RESID 15 (Y): CB 37.990 37.990 38.059 -0.069 RESID 15 (Y): H 8.252 8.252 7.773 0.479 RESID 16 (K): N 120.256 120.256 118.898 1.358 RESID 16 (K): HA 3.829 3.829 3.849 -0.020 RESID 16 (K): C 180.272 180.272 178.947 1.325 RESID 16 (K): CA 57.063 57.063 57.773 -0.709 RESID 16 (K): CB 29.849 29.849 32.404 -2.555 RESID 16 (K): H 8.331 8.331 7.482 0.849 RESID 17 (L): N 118.564 118.564 120.465 -1.901 RESID 17 (L): HA 4.075 4.075 4.015 0.060 RESID 17 (L): C 179.917 179.917 178.809 1.108 RESID 17 (L): CA 58.693 58.693 58.458 0.235 RESID 17 (L): CB 41.178 41.178 41.802 -0.624 RESID 17 (L): H 8.726 8.726 8.655 0.071 RESID 18 (S): N 117.861 117.861 114.161 3.700 RESID 18 (S): HA 4.696 4.696 4.316 0.380 RESID 18 (S): C 178.612 178.612 176.372 2.240 RESID 18 (S): CA 61.783 61.783 60.616 1.167 RESID 18 (S): CB 62.613 62.613 63.209 -0.596 RESID 18 (S): H 8.394 8.394 8.613 -0.219 RESID 19 (Q): N 122.899 122.899 121.029 1.870 RESID 19 (Q): HA 4.017 4.017 4.038 -0.021 RESID 19 (Q): C 177.237 177.237 177.344 -0.107 RESID 19 (Q): CA 58.536 58.536 58.039 0.497 RESID 19 (Q): CB 28.795 28.795 28.491 0.304 RESID 19 (Q): H 7.691 7.691 7.313 0.378 RESID 20 (K): N 116.425 116.425 115.867 0.558 RESID 20 (K): HA 4.425 4.425 4.110 0.315 RESID 20 (K): C 175.581 175.581 176.288 -0.707 RESID 20 (K): CA 54.032 54.032 55.773 -1.741 RESID 20 (K): CB 32.659 32.659 32.199 0.460 RESID 20 (K): H 7.268 7.268 7.495 -0.227 RESID 21 (G): N 105.593 105.593 106.195 -0.602 RESID 21 (G): C 174.012 174.012 174.392 -0.380 RESID 21 (G): CA 45.316 45.316 45.019 0.297 RESID 21 (G): H 7.620 7.620 7.476 0.144 RESID 22 (Y): N 119.884 119.884 120.215 -0.331 RESID 22 (Y): HA 5.047 5.047 4.897 0.150 RESID 22 (Y): C 175.024 175.024 174.905 0.119 RESID 22 (Y): CA 55.645 55.645 55.392 0.253 RESID 22 (Y): CB 40.969 40.969 40.023 0.946 RESID 22 (Y): H 7.892 7.892 8.105 -0.213 RESID 23 (S): N 115.410 115.410 116.565 -1.155 RESID 23 (S): HA 4.863 4.863 4.831 0.032 RESID 23 (S): C 174.483 174.483 174.840 -0.357 RESID 23 (S): CA 56.776 56.776 56.984 -0.208 RESID 23 (S): CB 64.778 64.778 64.838 -0.060 RESID 23 (S): H 8.561 8.561 8.605 -0.044 RESID 24 (W): N 127.533 127.533 129.276 -1.743 RESID 24 (W): HA 4.346 4.346 4.473 -0.127 RESID 24 (W): C 176.876 176.876 176.602 0.274 RESID 24 (W): CA 60.051 60.051 61.720 -1.669 RESID 24 (W): CB 30.824 30.824 30.116 0.709 RESID 24 (W): H 9.026 9.026 9.295 -0.269 RESID 25 (S): N 112.236 112.236 111.591 0.645 RESID 25 (S): HA 4.104 4.104 4.013 0.091 RESID 25 (S): C 175.164 175.164 175.549 -0.385 RESID 25 (S): CA 60.033 60.033 60.191 -0.158 RESID 25 (S): CB 62.931 62.931 62.306 0.625 RESID 25 (S): H 8.236 8.236 8.525 -0.289 RESID 26 (Q): N 119.530 119.530 119.796 -0.266 RESID 26 (Q): HA 3.895 3.895 4.005 -0.110 RESID 26 (Q): C 176.075 176.075 176.492 -0.417 RESID 26 (Q): CA 56.959 56.959 57.457 -0.498 RESID 26 (Q): CB 28.764 28.764 28.477 0.287 RESID 26 (Q): H 7.467 7.467 7.331 0.136 RESID 27 (F): N 116.668 116.668 116.439 0.229 RESID 27 (F): HA 4.594 4.594 4.616 -0.022 RESID 27 (F): C 175.107 175.107 176.269 -1.162 RESID 27 (F): CA 56.629 56.629 58.076 -1.447 RESID 27 (F): CB 39.909 39.909 40.147 -0.237 RESID 27 (F): H 7.343 7.343 7.192 0.151 RESID 28 (S): N 114.121 114.121 116.305 -2.184 RESID 28 (S): HA 4.151 4.151 4.323 -0.172 RESID 28 (S): C 173.703 173.703 174.027 -0.324 RESID 28 (S): CA 57.662 57.662 57.752 -0.090 RESID 28 (S): CB 63.931 63.931 63.732 0.199 RESID 28 (S): H 7.336 7.336 7.612 -0.276 RESID 29 (D): N 122.733 122.733 125.271 -2.538 RESID 29 (D): HA 4.601 4.601 4.556 0.045 RESID 29 (D): C 176.320 176.320 176.295 0.025 RESID 29 (D): CA 54.194 54.194 54.486 -0.292 RESID 29 (D): CB 41.145 41.145 40.367 0.778 RESID 29 (D): H 8.370 8.370 8.541 -0.171 RESID 30 (V): N 119.197 119.197 123.694 -4.497 RESID 30 (V): HA 4.096 4.096 3.786 0.310 RESID 30 (V): C 176.232 176.232 177.552 -1.320 RESID 30 (V): CA 62.417 62.417 65.449 -3.032 RESID 30 (V): CB 33.024 33.024 32.186 0.838 RESID 30 (V): H 7.968 7.968 7.744 0.224 RESID 31 (E): N 124.470 124.470 118.132 6.338 RESID 31 (E): HA 4.260 4.260 4.113 0.147 RESID 31 (E): C 176.526 176.526 178.825 -2.299 RESID 31 (E): CA 56.706 56.706 59.088 -2.382 RESID 31 (E): CB 30.250 30.250 28.944 1.306 RESID 31 (E): H 8.502 8.502 8.581 -0.079 RESID 32 (E): N 122.145 122.145 118.551 3.594 RESID 32 (E): HA 4.233 4.233 4.209 0.024 RESID 32 (E): C 176.172 176.172 176.645 -0.473 RESID 32 (E): CA 56.732 56.732 57.763 -1.031 RESID 32 (E): CB 30.643 30.643 29.364 1.279 RESID 32 (E): H 8.426 8.426 8.469 -0.043 RESID 33 (N): N 119.562 119.562 117.263 2.299 RESID 33 (N): HA 4.708 4.708 4.754 -0.046 RESID 33 (N): C 174.983 174.983 173.441 1.542 RESID 33 (N): CA 53.360 53.360 53.203 0.157 RESID 33 (N): CB 38.994 38.994 39.552 -0.558 RESID 33 (N): H 8.503 8.503 7.332 1.171 RESID 34 (R): N 122.040 122.040 124.577 -2.537 RESID 34 (R): HA 4.411 4.411 4.351 0.060 RESID 34 (R): C 176.470 176.470 175.989 0.481 RESID 34 (R): CA 56.151 56.151 56.971 -0.820 RESID 34 (R): CB 30.891 30.891 30.018 0.873 RESID 34 (R): H 8.330 8.330 8.417 -0.087 RESID 35 (T): N 115.850 115.850 121.356 -5.506 RESID 35 (T): HA 4.329 4.329 4.423 -0.094 RESID 35 (T): C 174.429 174.429 174.133 0.296 RESID 35 (T): CA 62.079 62.079 61.444 0.635 RESID 35 (T): CB 69.825 69.825 69.222 0.604 RESID 35 (T): H 8.283 8.283 8.394 -0.111 RESID 36 (E): N 123.074 123.074 128.721 -5.647 RESID 36 (E): HA 4.311 4.311 4.399 -0.088 RESID 36 (E): C 175.641 175.641 175.060 0.581 RESID 36 (E): CA 56.396 56.396 56.068 0.328 RESID 36 (E): CB 30.379 30.379 30.879 -0.500 RESID 36 (E): H 8.402 8.402 8.528 -0.126 RESID 37 (A): N 126.190 126.190 129.612 -3.422 RESID 37 (A): HA 4.613 4.613 4.684 -0.071 RESID 37 (A): C 175.419 175.419 175.831 -0.412 RESID 37 (A): CA 50.532 50.532 49.664 0.868 RESID 37 (A): CB 18.633 18.633 18.938 -0.305 RESID 37 (A): H 8.314 8.314 8.477 -0.163 RESID 38 (P): HA 4.427 4.427 4.489 -0.062 RESID 38 (P): C 177.029 177.029 175.913 1.116 RESID 38 (P): CA 63.216 63.216 61.800 1.416 RESID 38 (P): CB 32.134 32.134 32.675 -0.541 RESID 39 (E): N 121.295 121.295 119.385 1.910 RESID 39 (E): HA 4.301 4.301 4.271 0.030 RESID 39 (E): C 177.079 177.079 177.113 -0.034 RESID 39 (E): CA 56.836 56.836 56.249 0.587 RESID 39 (E): CB 30.441 30.441 30.251 0.190 RESID 39 (E): H 8.640 8.640 8.487 0.153 RESID 40 (G): N 110.317 110.317 116.352 -6.035 RESID 40 (G): C 174.602 174.602 174.962 -0.360 RESID 40 (G): CA 45.485 45.485 44.988 0.497 RESID 40 (G): H 8.521 8.521 9.013 -0.492 RESID 41 (T): N 113.178 113.178 121.124 -7.946 RESID 41 (T): HA 4.385 4.385 4.072 0.313 RESID 41 (T): C 175.499 175.499 176.518 -1.019 RESID 41 (T): CA 62.273 62.273 65.771 -3.498 RESID 41 (T): CB 69.917 69.917 68.965 0.952 RESID 41 (T): H 8.268 8.268 8.149 0.119 RESID 42 (E): N 123.140 123.140 121.899 1.241 RESID 42 (E): HA 4.371 4.371 4.192 0.179 RESID 42 (E): C 177.161 177.161 178.191 -1.030 RESID 42 (E): CA 57.492 57.492 58.788 -1.296 RESID 42 (E): CB 29.924 29.924 29.198 0.726 RESID 42 (E): H 8.847 8.847 8.857 -0.010 RESID 43 (S): N 115.679 115.679 114.595 1.084 RESID 43 (S): HA 4.430 4.430 3.992 0.438 RESID 43 (S): C 175.673 175.673 176.103 -0.430 RESID 43 (S): CA 58.925 58.925 61.369 -2.444 RESID 43 (S): CB 63.710 63.710 62.771 0.939 RESID 43 (S): H 8.510 8.510 8.672 -0.162 RESID 44 (E): N 123.102 123.102 121.664 1.438 RESID 44 (E): HA 3.992 3.992 4.046 -0.054 RESID 44 (E): C 177.924 177.924 177.415 0.509 RESID 44 (E): CA 59.074 59.074 58.697 0.377 RESID 44 (E): CB 29.413 29.413 29.601 -0.188 RESID 44 (E): H 8.350 8.350 7.766 0.584 RESID 45 (A): N 120.958 120.958 121.068 -0.110 RESID 45 (A): HA 4.131 4.131 4.145 -0.014 RESID 45 (A): C 180.641 180.641 178.944 1.697 RESID 45 (A): CA 55.157 55.157 54.694 0.463 RESID 45 (A): CB 18.575 18.575 19.302 -0.727 RESID 45 (A): H 8.227 8.227 7.510 0.717 RESID 46 (V): N 118.867 118.867 119.699 -0.832 RESID 46 (V): HA 3.496 3.496 3.537 -0.041 RESID 46 (V): C 176.724 176.724 176.792 -0.068 RESID 46 (V): CA 66.189 66.189 65.513 0.676 RESID 46 (V): CB 31.811 31.811 31.312 0.499 RESID 46 (V): H 7.569 7.569 7.607 -0.038 RESID 47 (K): N 117.922 117.922 119.047 -1.125 RESID 47 (K): HA 3.719 3.719 3.820 -0.101 RESID 47 (K): C 178.888 178.888 178.576 0.312 RESID 47 (K): CA 59.801 59.801 59.929 -0.128 RESID 47 (K): CB 32.514 32.514 32.138 0.376 RESID 47 (K): H 7.437 7.437 7.865 -0.428 RESID 48 (Q): N 116.490 116.490 118.278 -1.788 RESID 48 (Q): HA 3.712 3.712 4.056 -0.344 RESID 48 (Q): C 177.625 177.625 177.493 0.132 RESID 48 (Q): CA 59.027 59.027 58.338 0.689 RESID 48 (Q): CB 28.103 28.103 27.860 0.243 RESID 48 (Q): H 8.168 8.168 7.490 0.678 RESID 49 (A): N 120.362 120.362 124.185 -3.823 RESID 49 (A): HA 4.227 4.227 3.885 0.342 RESID 49 (A): C 179.807 179.807 179.488 0.319 RESID 49 (A): CA 54.930 54.930 55.090 -0.160 RESID 49 (A): CB 18.708 18.708 18.146 0.562 RESID 49 (A): H 7.789 7.789 8.205 -0.416 RESID 50 (L): N 120.591 120.591 117.765 2.826 RESID 50 (L): HA 4.151 4.151 4.063 0.088 RESID 50 (L): C 179.225 179.225 179.035 0.190 RESID 50 (L): CA 58.581 58.581 57.239 1.341 RESID 50 (L): CB 42.279 42.279 40.095 2.184 RESID 50 (L): H 8.491 8.491 8.537 -0.046 RESID 51 (R): N 118.934 118.934 120.566 -1.632 RESID 51 (R): HA 3.772 3.772 4.180 -0.408 RESID 51 (R): C 178.618 178.618 178.729 -0.111 RESID 51 (R): CA 60.954 60.954 59.706 1.248 RESID 51 (R): CB 30.888 30.888 30.059 0.829 RESID 51 (R): H 8.170 8.170 7.761 0.409 RESID 52 (E): N 116.532 116.532 118.041 -1.509 RESID 52 (E): HA 4.156 4.156 4.135 0.021 RESID 52 (E): C 179.937 179.937 178.338 1.599 RESID 52 (E): CA 59.383 59.383 58.474 0.909 RESID 52 (E): CB 29.640 29.640 29.430 0.210 RESID 52 (E): H 7.914 7.914 8.253 -0.339 RESID 53 (A): N 123.226 123.226 122.574 0.652 RESID 53 (A): HA 4.473 4.473 3.211 1.262 RESID 53 (A): C 181.683 181.683 179.113 2.570 RESID 53 (A): CA 55.114 55.114 54.491 0.623 RESID 53 (A): CB 19.476 19.476 18.104 1.372 RESID 53 (A): H 8.902 8.902 8.120 0.782 RESID 54 (G): N 108.711 108.711 105.584 3.127 RESID 54 (G): C 175.330 175.330 175.553 -0.223 RESID 54 (G): CA 47.111 47.111 46.907 0.204 RESID 54 (G): H 9.186 9.186 8.716 0.470 RESID 55 (D): N 122.891 122.891 120.908 1.983 RESID 55 (D): C 179.023 179.023 177.545 1.478 RESID 55 (D): CA 57.752 57.752 57.035 0.717 RESID 55 (D): CB 39.839 39.839 41.070 -1.231 RESID 55 (D): H 8.224 8.224 7.294 0.930 RESID 56 (E): N 120.753 120.753 120.415 0.338 RESID 56 (E): HA 4.180 4.180 4.119 0.061 RESID 56 (E): C 178.472 178.472 178.856 -0.384 RESID 56 (E): CA 59.600 59.600 59.149 0.451 RESID 56 (E): CB 29.782 29.782 30.032 -0.250 RESID 56 (E): H 8.282 8.282 7.582 0.700 RESID 57 (F): N 121.604 121.604 119.792 1.812 RESID 57 (F): HA 4.341 4.341 4.386 -0.045 RESID 57 (F): C 177.008 177.008 177.579 -0.571 RESID 57 (F): CA 61.915 61.915 62.037 -0.122 RESID 57 (F): CB 40.025 40.025 39.576 0.449 RESID 57 (F): H 8.671 8.671 8.970 -0.299 RESID 58 (E): N 116.765 116.765 119.588 -2.823 RESID 58 (E): HA 3.667 3.667 3.997 -0.330 RESID 58 (E): C 177.661 177.661 177.852 -0.191 RESID 58 (E): CA 58.795 58.795 58.990 -0.195 RESID 58 (E): CB 29.783 29.783 29.725 0.058 RESID 58 (E): H 8.136 8.136 7.736 0.401 RESID 59 (L): N 117.344 117.344 118.288 -0.944 RESID 59 (L): HA 4.201 4.201 4.171 0.030 RESID 59 (L): C 178.953 178.953 178.519 0.434 RESID 59 (L): CA 56.973 56.973 56.727 0.246 RESID 59 (L): CB 42.976 42.976 42.196 0.780 RESID 59 (L): H 7.513 7.513 7.989 -0.476 RESID 60 (R): N 117.779 117.779 117.454 0.325 RESID 60 (R): HA 3.957 3.957 4.243 -0.286 RESID 60 (R): C 177.342 177.342 176.836 0.506 RESID 60 (R): CA 57.901 57.901 56.906 0.995 RESID 60 (R): CB 31.153 31.153 31.638 -0.485 RESID 60 (R): H 8.072 8.072 7.683 0.389 RESID 61 (Y): N 119.056 119.056 117.328 1.728 RESID 61 (Y): HA 4.744 4.744 4.655 0.089 RESID 61 (Y): C 175.214 175.214 175.253 -0.039 RESID 61 (Y): CA 56.294 56.294 56.513 -0.219 RESID 61 (Y): CB 37.024 37.024 37.943 -0.919 RESID 61 (Y): H 8.050 8.050 8.049 0.001 RESID 62 (R): N 119.956 119.956 122.812 -2.856 RESID 62 (R): HA 4.058 4.058 3.999 0.059 RESID 62 (R): C 178.183 178.183 177.852 0.331 RESID 62 (R): CA 59.025 59.025 60.212 -1.187 RESID 62 (R): CB 30.139 30.139 30.193 -0.054 RESID 62 (R): H 7.419 7.419 8.234 -0.815 RESID 63 (R): HA 4.222 4.222 4.170 0.052 RESID 63 (R): C 177.387 177.387 177.986 -0.599 RESID 63 (R): CA 57.730 57.730 58.810 -1.080 RESID 63 (R): CB 29.179 29.179 29.045 0.134 RESID 64 (A): N 122.003 122.003 121.820 0.183 RESID 64 (A): HA 4.100 4.100 4.166 -0.066 RESID 64 (A): C 179.975 179.975 179.411 0.564 RESID 64 (A): CA 54.579 54.579 54.841 -0.262 RESID 64 (A): CB 18.636 18.636 18.224 0.412 RESID 64 (A): H 7.868 7.868 8.060 -0.192 RESID 65 (F): N 115.858 115.858 119.043 -3.185 RESID 65 (F): HA 4.800 4.800 4.516 0.284 RESID 65 (F): C 177.376 177.376 177.675 -0.299 RESID 65 (F): CA 58.222 58.222 61.699 -3.477 RESID 65 (F): CB 38.877 38.877 39.396 -0.519 RESID 65 (F): H 8.579 8.579 8.932 -0.353 RESID 66 (S): N 116.942 116.942 116.521 0.421 RESID 66 (S): HA 4.223 4.223 4.224 -0.001 RESID 66 (S): C 176.472 176.472 176.588 -0.116 RESID 66 (S): CA 61.764 61.764 62.468 -0.704 RESID 66 (S): CB 63.012 63.012 62.969 0.043 RESID 66 (S): H 8.232 8.232 8.080 0.152 RESID 67 (D): N 121.623 121.623 122.772 -1.149 RESID 67 (D): HA 4.487 4.487 4.440 0.047 RESID 67 (D): C 178.404 178.404 178.752 -0.348 RESID 67 (D): CA 56.827 56.827 57.625 -0.798 RESID 67 (D): CB 40.176 40.176 40.923 -0.747 RESID 67 (D): H 8.476 8.476 7.907 0.569 RESID 68 (L): N 121.200 121.200 118.840 2.360 RESID 68 (L): HA 4.104 4.104 3.870 0.234 RESID 68 (L): C 179.046 179.046 178.459 0.587 RESID 68 (L): CA 57.972 57.972 57.382 0.590 RESID 68 (L): CB 42.555 42.555 41.621 0.934 RESID 68 (L): H 7.889 7.889 8.522 -0.633 RESID 69 (T): N 110.282 110.282 111.363 -1.081 RESID 69 (T): HA 4.086 4.086 3.652 0.434 RESID 69 (T): C 177.457 177.457 176.532 0.925 RESID 69 (T): CA 65.839 65.839 65.692 0.147 RESID 69 (T): CB 68.442 68.442 68.386 0.056 RESID 69 (T): H 8.493 8.493 8.012 0.481 RESID 70 (S): N 116.582 116.582 117.042 -0.460 RESID 70 (S): HA 4.330 4.330 4.321 0.009 RESID 70 (S): C 175.607 175.607 176.814 -1.207 RESID 70 (S): CA 60.676 60.676 61.502 -0.826 RESID 70 (S): CB 63.301 63.301 63.073 0.228 RESID 70 (S): H 7.754 7.754 7.578 0.176 RESID 71 (Q): N 119.129 119.129 122.212 -3.083 RESID 71 (Q): HA 4.108 4.108 4.105 0.003 RESID 71 (Q): C 176.338 176.338 176.626 -0.288 RESID 71 (Q): CA 57.407 57.407 58.179 -0.772 RESID 71 (Q): CB 29.533 29.533 28.753 0.780 RESID 71 (Q): H 7.754 7.754 7.490 0.264 RESID 72 (L): N 118.804 118.804 117.923 0.881 RESID 72 (L): HA 4.312 4.312 4.382 -0.070 RESID 72 (L): C 174.285 174.285 175.790 -1.505 RESID 72 (L): CA 55.437 55.437 53.325 2.112 RESID 72 (L): CB 43.888 43.888 42.084 1.804 RESID 72 (L): H 7.577 7.577 7.233 0.344 RESID 73 (H): HA 4.644 4.644 4.334 0.310 RESID 73 (H): C 174.452 174.452 175.242 -0.790 RESID 73 (H): CA 54.964 54.964 56.788 -1.824 RESID 73 (H): CB 28.747 28.747 29.129 -0.382 RESID 74 (I): N 122.470 122.470 128.104 -5.634 RESID 74 (I): HA 4.207 4.207 4.033 0.174 RESID 74 (I): CA 61.962 61.962 62.057 -0.095 RESID 74 (I): CB 38.952 38.952 38.813 0.139 RESID 74 (I): H 8.767 8.767 7.792 0.975 RESID 75 (T): N 120.535 120.535 122.558 -2.023 RESID 75 (T): HA 4.325 4.325 4.977 -0.652 RESID 75 (T): H 7.953 7.953 8.978 -1.025 RESID 77 (G): CA 44.791 44.791 45.104 -0.313 RESID 78 (T): N 130.040 130.040 118.267 11.773 RESID 78 (T): HA 4.147 4.147 4.086 0.061 RESID 78 (T): H 8.795 8.795 7.822 0.973 RESID 79 (A): HA 4.827 4.827 4.464 0.363 RESID 79 (A): C 177.644 177.644 177.802 -0.158 RESID 79 (A): CA 51.117 51.117 51.714 -0.597 RESID 79 (A): CB 21.518 21.518 20.230 1.288 RESID 80 (Y): N 121.374 121.374 123.537 -2.163 RESID 80 (Y): HA 4.648 4.648 3.355 1.293 RESID 80 (Y): C 176.560 176.560 177.001 -0.441 RESID 80 (Y): CA 60.846 60.846 61.233 -0.387 RESID 80 (Y): CB 38.165 38.165 38.266 -0.101 RESID 80 (Y): H 8.858 8.858 8.863 -0.005 RESID 81 (Q): N 115.124 115.124 119.015 -3.891 RESID 81 (Q): HA 3.802 3.802 3.818 -0.016 RESID 81 (Q): C 178.330 178.330 178.362 -0.032 RESID 81 (Q): CA 59.911 59.911 58.842 1.069 RESID 81 (Q): CB 28.016 28.016 27.410 0.606 RESID 81 (Q): H 8.532 8.532 8.570 -0.038 RESID 82 (S): N 114.423 114.423 114.736 -0.313 RESID 82 (S): HA 4.253 4.253 4.107 0.146 RESID 82 (S): CA 62.089 62.089 60.734 1.355 RESID 82 (S): CB 63.338 63.338 62.751 0.587 RESID 82 (S): H 7.356 7.356 7.447 -0.091 RESID 83 (F): HA 3.937 3.937 4.018 -0.081 RESID 83 (F): C 175.136 175.136 176.560 -1.424 RESID 83 (F): CA 61.335 61.335 60.911 0.423 RESID 83 (F): CB 39.433 39.433 39.028 0.405 RESID 84 (E): N 119.917 119.917 119.136 0.781 RESID 84 (E): HA 3.331 3.331 3.579 -0.248 RESID 84 (E): C 177.012 177.012 178.383 -1.371 RESID 84 (E): CA 59.146 59.146 59.251 -0.105 RESID 84 (E): CB 30.460 30.460 29.241 1.219 RESID 84 (E): H 8.659 8.659 8.168 0.491 RESID 85 (Q): N 115.027 115.027 116.466 -1.439 RESID 85 (Q): HA 3.888 3.888 3.996 -0.108 RESID 85 (Q): C 178.571 178.571 177.965 0.606 RESID 85 (Q): CA 59.103 59.103 57.725 1.378 RESID 85 (Q): CB 28.586 28.586 28.334 0.252 RESID 85 (Q): H 7.592 7.592 7.575 0.017 RESID 86 (V): N 118.481 118.481 116.692 1.789 RESID 86 (V): HA 3.644 3.644 3.751 -0.107 RESID 86 (V): C 177.898 177.898 178.110 -0.212 RESID 86 (V): CA 66.100 66.100 65.108 0.992 RESID 86 (V): CB 31.799 31.799 32.137 -0.338 RESID 86 (V): H 7.164 7.164 7.036 0.128 RESID 87 (V): N 119.825 119.825 116.734 3.091 RESID 87 (V): HA 3.028 3.028 3.536 -0.508 RESID 87 (V): C 177.853 177.853 176.943 0.910 RESID 87 (V): CA 66.394 66.394 64.670 1.724 RESID 87 (V): CB 31.044 31.044 30.521 0.523 RESID 87 (V): H 7.980 7.980 7.672 0.308 RESID 88 (N): N 117.625 117.625 119.485 -1.860 RESID 88 (N): HA 4.283 4.283 4.353 -0.070 RESID 88 (N): C 178.987 178.987 176.934 2.053 RESID 88 (N): CA 55.449 55.449 56.374 -0.925 RESID 88 (N): CB 37.329 37.329 38.238 -0.909 RESID 88 (N): H 8.437 8.437 8.422 0.015 RESID 89 (E): N 118.940 118.940 118.748 0.192 RESID 89 (E): HA 4.001 4.001 4.118 -0.117 RESID 89 (E): C 179.305 179.305 178.705 0.600 RESID 89 (E): CA 59.016 59.016 58.273 0.743 RESID 89 (E): CB 29.120 29.120 29.447 -0.327 RESID 89 (E): H 7.377 7.377 7.994 -0.617 RESID 90 (L): N 120.797 120.797 120.013 0.784 RESID 90 (L): HA 3.821 3.821 4.024 -0.203 RESID 90 (L): C 178.249 178.249 178.343 -0.094 RESID 90 (L): CA 57.491 57.491 57.478 0.013 RESID 90 (L): CB 41.502 41.502 41.922 -0.420 RESID 90 (L): H 7.608 7.608 7.233 0.375 RESID 91 (F): N 113.366 113.366 119.293 -5.927 RESID 91 (F): HA 4.532 4.532 4.063 0.469 RESID 91 (F): C 176.475 176.475 177.882 -1.407 RESID 91 (F): CA 57.504 57.504 61.177 -3.673 RESID 91 (F): CB 39.470 39.470 39.191 0.279 RESID 91 (F): H 7.024 7.024 7.746 -0.722 RESID 92 (R): N 123.994 123.994 119.886 4.108 RESID 92 (R): HA 3.965 3.965 4.174 -0.209 RESID 92 (R): C 177.152 177.152 177.184 -0.032 RESID 92 (R): CA 59.743 59.743 58.027 1.716 RESID 92 (R): CB 30.171 30.171 29.721 0.450 RESID 92 (R): H 7.237 7.237 8.764 -1.527 RESID 93 (D): N 116.866 116.866 117.313 -0.447 RESID 93 (D): HA 4.823 4.823 4.564 0.259 RESID 93 (D): C 175.589 175.589 176.304 -0.715 RESID 93 (D): CA 54.068 54.068 53.769 0.299 RESID 93 (D): CB 40.755 40.755 41.039 -0.284 RESID 93 (D): H 8.711 8.711 7.715 0.996 RESID 94 (G): N 108.978 108.978 107.985 0.993 RESID 94 (G): C 172.635 172.635 173.998 -1.363 RESID 94 (G): CA 43.818 43.818 44.579 -0.761 RESID 94 (G): H 7.582 7.582 7.495 0.087 RESID 95 (V): N 120.777 120.777 118.439 2.338 RESID 95 (V): HA 3.545 3.545 3.326 0.219 RESID 95 (V): C 174.452 174.452 174.688 -0.236 RESID 95 (V): CA 62.875 62.875 63.158 -0.283 RESID 95 (V): CB 32.148 32.148 31.334 0.814 RESID 95 (V): H 8.293 8.293 7.097 1.196 RESID 96 (N): N 116.198 116.198 126.539 -10.341 RESID 96 (N): HA 4.070 4.070 4.547 -0.477 RESID 96 (N): C 175.243 175.243 175.705 -0.462 RESID 96 (N): CA 51.784 51.784 51.393 0.391 RESID 96 (N): CB 39.849 39.849 40.128 -0.279 RESID 96 (N): H 6.401 6.401 7.917 -1.516 RESID 97 (W): N 118.776 118.776 121.964 -3.188 RESID 97 (W): HA 4.588 4.588 4.433 0.155 RESID 97 (W): C 178.207 178.207 178.028 0.179 RESID 97 (W): CA 61.083 61.083 60.042 1.041 RESID 97 (W): CB 30.676 30.676 29.425 1.251 RESID 97 (W): H 8.530 8.530 8.877 -0.347 RESID 98 (G): N 106.573 106.573 106.986 -0.413 RESID 98 (G): C 177.485 177.485 176.006 1.479 RESID 98 (G): CA 47.505 47.505 46.625 0.880 RESID 98 (G): H 8.634 8.634 8.831 -0.197 RESID 99 (R): N 121.627 121.627 121.719 -0.092 RESID 99 (R): HA 3.999 3.999 4.110 -0.111 RESID 99 (R): C 177.693 177.693 178.507 -0.814 RESID 99 (R): CA 58.487 58.487 57.664 0.823 RESID 99 (R): CB 31.363 31.363 29.594 1.769 RESID 99 (R): H 8.214 8.214 7.764 0.450 RESID 100 (I): N 121.379 121.379 120.880 0.499 RESID 100 (I): HA 3.986 3.986 3.983 0.003 RESID 100 (I): C 178.143 178.143 177.900 0.243 RESID 100 (I): CA 67.148 67.148 64.901 2.247 RESID 100 (I): CB 37.099 37.099 37.635 -0.536 RESID 100 (I): H 7.810 7.810 7.180 0.630 RESID 101 (V): N 121.444 121.444 120.136 1.308 RESID 101 (V): HA 3.458 3.458 3.488 -0.030 RESID 101 (V): C 177.752 177.752 178.110 -0.358 RESID 101 (V): CA 68.165 68.165 66.344 1.821 RESID 101 (V): CB 31.423 31.423 30.355 1.068 RESID 101 (V): H 8.378 8.378 7.651 0.727 RESID 102 (A): N 121.864 121.864 122.743 -0.879 RESID 102 (A): HA 3.174 3.174 3.043 0.131 RESID 102 (A): C 178.223 178.223 178.662 -0.439 RESID 102 (A): CA 55.256 55.256 54.414 0.842 RESID 102 (A): CB 18.631 18.631 17.388 1.243 RESID 102 (A): H 7.693 7.693 7.851 -0.158 RESID 103 (F): N 119.560 119.560 119.320 0.240 RESID 103 (F): HA 3.986 3.986 4.051 -0.065 RESID 103 (F): C 176.264 176.264 177.341 -1.077 RESID 103 (F): CA 60.811 60.811 61.274 -0.463 RESID 103 (F): CB 38.585 38.585 39.138 -0.553 RESID 103 (F): H 8.096 8.096 7.905 0.191 RESID 104 (F): N 120.694 120.694 117.114 3.580 RESID 104 (F): HA 3.347 3.347 4.111 -0.764 RESID 104 (F): C 177.604 177.604 177.997 -0.393 RESID 104 (F): CA 62.995 62.995 60.311 2.684 RESID 104 (F): CB 36.626 36.626 38.258 -1.632 RESID 104 (F): H 8.087 8.087 8.518 -0.431 RESID 105 (S): N 114.775 114.775 116.474 -1.699 RESID 105 (S): HA 4.444 4.444 4.532 -0.088 RESID 105 (S): C 177.605 177.605 176.900 0.705 RESID 105 (S): CA 63.767 63.767 62.309 1.458 RESID 105 (S): CB 63.409 63.409 62.973 0.436 RESID 105 (S): H 8.514 8.514 8.371 0.143 RESID 106 (F): N 124.632 124.632 122.251 2.381 RESID 106 (F): HA 4.071 4.071 4.345 -0.274 RESID 106 (F): C 176.639 176.639 178.367 -1.728 RESID 106 (F): CA 60.185 60.185 59.631 0.554 RESID 106 (F): CB 38.639 38.639 37.847 0.792 RESID 106 (F): H 9.146 9.146 8.334 0.812 RESID 107 (G): N 106.495 106.495 106.767 -0.272 RESID 107 (G): C 176.647 176.647 176.898 -0.251 RESID 107 (G): CA 47.998 47.998 47.121 0.877 RESID 107 (G): H 8.063 8.063 8.037 0.026 RESID 108 (G): N 107.786 107.786 109.063 -1.277 RESID 108 (G): C 174.589 174.589 174.918 -0.329 RESID 108 (G): CA 47.931 47.931 46.445 1.486 RESID 108 (G): H 8.900 8.900 8.145 0.755 RESID 109 (A): N 124.959 124.959 123.848 1.111 RESID 109 (A): HA 4.216 4.216 4.400 -0.184 RESID 109 (A): C 181.113 181.113 179.015 2.098 RESID 109 (A): CA 55.098 55.098 54.205 0.893 RESID 109 (A): CB 18.418 18.418 19.454 -1.036 RESID 109 (A): H 8.343 8.343 7.688 0.655 RESID 110 (L): N 119.336 119.336 119.674 -0.338 RESID 110 (L): HA 4.017 4.017 3.969 0.048 RESID 110 (L): C 180.100 180.100 178.990 1.110 RESID 110 (L): CA 57.400 57.400 58.200 -0.800 RESID 110 (L): CB 42.562 42.562 41.904 0.659 RESID 110 (L): H 8.296 8.296 8.632 -0.336 RESID 111 (C): N 119.466 119.466 116.448 3.018 RESID 111 (C): HA 3.818 3.818 4.080 -0.262 RESID 111 (C): C 175.954 175.954 177.149 -1.195 RESID 111 (C): CA 64.665 64.665 62.554 2.111 RESID 111 (C): CB 26.724 26.724 26.591 0.133 RESID 111 (C): H 8.207 8.207 8.580 -0.373 RESID 112 (V): N 119.086 119.086 122.601 -3.515 RESID 112 (V): HA 3.379 3.379 3.785 -0.406 RESID 112 (V): C 177.356 177.356 178.048 -0.692 RESID 112 (V): CA 67.316 67.316 66.320 0.996 RESID 112 (V): CB 31.944 31.944 31.947 -0.003 RESID 112 (V): H 8.110 8.110 7.240 0.870 RESID 113 (E): N 119.448 119.448 118.727 0.721 RESID 113 (E): HA 4.094 4.094 3.955 0.139 RESID 113 (E): C 178.264 178.264 178.922 -0.658 RESID 113 (E): CA 59.336 59.336 59.079 0.257 RESID 113 (E): CB 29.326 29.326 28.846 0.479 RESID 113 (E): H 8.190 8.190 8.014 0.176 RESID 114 (S): N 113.847 113.847 115.559 -1.712 RESID 114 (S): HA 3.886 3.886 4.176 -0.290 RESID 114 (S): C 175.485 175.485 176.077 -0.592 RESID 114 (S): CA 63.249 63.249 61.566 1.683 RESID 114 (S): CB 62.229 62.229 62.819 -0.590 RESID 114 (S): H 7.757 7.757 8.128 -0.371 RESID 115 (V): N 121.093 121.093 120.986 0.107 RESID 115 (V): HA 3.201 3.201 3.318 -0.117 RESID 115 (V): C 179.471 179.471 178.138 1.333 RESID 115 (V): CA 66.746 66.746 65.934 0.812 RESID 115 (V): CB 31.412 31.412 31.080 0.332 RESID 115 (V): H 7.423 7.423 7.555 -0.132 RESID 116 (D): N 123.023 123.023 121.210 1.813 RESID 116 (D): HA 4.398 4.398 4.335 0.063 RESID 116 (D): C 178.029 178.029 177.592 0.437 RESID 116 (D): CA 57.471 57.471 57.305 0.166 RESID 116 (D): CB 41.004 41.004 40.702 0.302 RESID 116 (D): H 8.365 8.365 7.821 0.544 RESID 117 (K): N 116.212 116.212 117.201 -0.989 RESID 117 (K): HA 4.384 4.384 4.300 0.084 RESID 117 (K): C 175.049 175.049 175.512 -0.463 RESID 117 (K): CA 55.685 55.685 56.173 -0.488 RESID 117 (K): CB 32.317 32.317 32.491 -0.174 RESID 117 (K): H 7.698 7.698 7.508 0.190 RESID 118 (E): N 114.271 114.271 113.880 0.391 RESID 118 (E): HA 3.973 3.973 3.820 0.153 RESID 118 (E): C 176.065 176.065 175.598 0.467 RESID 118 (E): CA 57.766 57.766 57.560 0.206 RESID 118 (E): CB 26.540 26.540 27.343 -0.802 RESID 118 (E): H 7.959 7.959 8.092 -0.133 RESID 119 (M): N 119.260 119.260 118.620 0.640 RESID 119 (M): HA 4.822 4.822 4.615 0.207 RESID 119 (M): C 176.817 176.817 175.694 1.123 RESID 119 (M): CA 53.675 53.675 54.218 -0.543 RESID 119 (M): CB 31.867 31.867 31.295 0.572 RESID 119 (M): H 8.542 8.542 8.464 0.078 RESID 120 (Q): N 119.766 119.766 120.888 -1.122 RESID 120 (Q): HA 3.489 3.489 3.767 -0.278 RESID 120 (Q): C 177.471 177.471 177.043 0.428 RESID 120 (Q): CA 60.166 60.166 58.851 1.315 RESID 120 (Q): CB 27.667 27.667 28.707 -1.040 RESID 120 (Q): H 8.796 8.796 8.169 0.627 RESID 121 (V): N 117.292 117.292 114.007 3.285 RESID 121 (V): HA 4.056 4.056 3.915 0.141 RESID 121 (V): C 175.676 175.676 176.446 -0.770 RESID 121 (V): CA 63.612 63.612 64.323 -0.711 RESID 121 (V): CB 31.494 31.494 30.985 0.509 RESID 121 (V): H 7.959 7.959 7.811 0.148 RESID 122 (L): N 117.436 117.436 120.470 -3.034 RESID 122 (L): HA 3.872 3.872 3.941 -0.069 RESID 122 (L): C 177.962 177.962 178.591 -0.629 RESID 122 (L): CA 55.528 55.528 57.587 -2.059 RESID 122 (L): CB 41.369 41.369 41.529 -0.160 RESID 122 (L): H 7.887 7.887 7.149 0.738 RESID 123 (V): N 120.028 120.028 119.305 0.723 RESID 123 (V): HA 3.379 3.379 3.502 -0.123 RESID 123 (V): C 177.040 177.040 177.164 -0.124 RESID 123 (V): CA 67.817 67.817 66.283 1.534 RESID 123 (V): CB 30.889 30.889 31.158 -0.269 RESID 123 (V): H 7.444 7.444 7.584 -0.140 RESID 124 (S): N 111.168 111.168 113.409 -2.241 RESID 124 (S): HA 3.979 3.979 4.092 -0.113 RESID 124 (S): C 177.070 177.070 176.050 1.020 RESID 124 (S): CA 61.254 61.254 61.561 -0.307 RESID 124 (S): CB 62.403 62.403 63.164 -0.761 RESID 124 (S): H 8.394 8.394 7.529 0.865 RESID 125 (R): N 123.526 123.526 121.246 2.280 RESID 125 (R): HA 3.710 3.710 3.935 -0.225 RESID 125 (R): C 175.751 175.751 177.324 -1.573 RESID 125 (R): CA 58.738 58.738 58.038 0.700 RESID 125 (R): CB 29.845 29.845 29.174 0.671 RESID 125 (R): H 6.696 6.696 7.233 -0.537 RESID 126 (I): N 118.795 118.795 121.157 -2.362 RESID 126 (I): HA 2.855 2.855 3.004 -0.149 RESID 126 (I): C 177.974 177.974 177.288 0.686 RESID 126 (I): CA 64.959 64.959 64.945 0.014 RESID 126 (I): CB 37.666 37.666 37.327 0.339 RESID 126 (I): H 8.124 8.124 8.083 0.041 RESID 127 (A): N 119.674 119.674 121.328 -1.654 RESID 127 (A): HA 3.902 3.902 3.901 0.001 RESID 127 (A): C 179.395 179.395 179.058 0.337 RESID 127 (A): CA 55.287 55.287 55.110 0.177 RESID 127 (A): CB 18.520 18.520 17.986 0.534 RESID 127 (A): H 7.711 7.711 7.622 0.089 RESID 128 (A): N 120.850 120.850 121.660 -0.810 RESID 128 (A): HA 4.173 4.173 4.096 0.077 RESID 128 (A): C 181.038 181.038 179.544 1.494 RESID 128 (A): CA 55.261 55.261 54.917 0.344 RESID 128 (A): CB 17.822 17.822 18.101 -0.279 RESID 128 (A): H 7.356 7.356 7.301 0.055 RESID 129 (W): N 121.648 121.648 118.791 2.857 RESID 129 (W): C 179.558 179.558 179.204 0.354 RESID 129 (W): CA 57.788 57.788 59.687 -1.899 RESID 129 (W): CB 28.918 28.918 28.198 0.720 RESID 129 (W): H 9.087 9.087 7.978 1.109 RESID 130 (M): N 117.535 117.535 118.217 -0.682 RESID 130 (M): HA 4.345 4.345 4.742 -0.397 RESID 130 (M): C 178.170 178.170 178.738 -0.568 RESID 130 (M): CA 60.179 60.179 59.760 0.419 RESID 130 (M): CB 34.928 34.928 32.291 2.637 RESID 130 (M): H 9.031 9.031 8.436 0.595 RESID 131 (A): N 120.973 120.973 122.493 -1.520 RESID 131 (A): HA 4.100 4.100 4.142 -0.042 RESID 131 (A): C 176.249 176.249 179.627 -3.378 RESID 131 (A): CA 56.176 56.176 55.457 0.719 RESID 131 (A): CB 17.634 17.634 18.160 -0.526 RESID 131 (A): H 8.274 8.274 8.624 -0.350 RESID 132 (T): N 117.211 117.211 117.846 -0.635 RESID 132 (T): HA 3.959 3.959 3.970 -0.011 RESID 132 (T): C 175.035 175.035 176.390 -1.355 RESID 132 (T): CA 67.312 67.312 67.701 -0.389 RESID 132 (T): CB 69.177 69.177 69.004 0.173 RESID 132 (T): H 8.648 8.648 8.508 0.140 RESID 133 (Y): N 123.705 123.705 123.859 -0.154 RESID 133 (Y): HA 4.018 4.018 4.454 -0.436 RESID 133 (Y): C 179.551 179.551 177.717 1.834 RESID 133 (Y): CA 63.577 63.577 61.974 1.603 RESID 133 (Y): CB 39.312 39.312 38.684 0.628 RESID 133 (Y): H 8.964 8.964 8.638 0.326 RESID 134 (L): N 119.671 119.671 120.498 -0.827 RESID 134 (L): HA 3.832 3.832 3.934 -0.102 RESID 134 (L): C 178.321 178.321 178.551 -0.230 RESID 134 (L): CA 59.586 59.586 58.176 1.410 RESID 134 (L): CB 42.898 42.898 41.876 1.022 RESID 134 (L): H 8.853 8.853 8.780 0.073 RESID 135 (N): N 117.661 117.661 117.600 0.061 RESID 135 (N): HA 4.353 4.353 4.539 -0.186 RESID 135 (N): C 176.407 176.407 177.033 -0.626 RESID 135 (N): CA 56.883 56.883 55.790 1.093 RESID 135 (N): CB 39.219 39.219 38.451 0.768 RESID 135 (N): H 8.455 8.455 8.493 -0.038 RESID 136 (D): N 115.939 115.939 118.759 -2.820 RESID 136 (D): HA 4.335 4.335 4.514 -0.179 RESID 136 (D): C 177.798 177.798 177.539 0.259 RESID 136 (D): CA 56.501 56.501 56.769 -0.268 RESID 136 (D): CB 40.861 40.861 41.540 -0.679 RESID 136 (D): H 8.580 8.580 8.561 0.019 RESID 137 (H): N 112.071 112.071 117.725 -5.654 RESID 137 (H): HA 4.552 4.552 4.394 0.158 RESID 137 (H): C 175.780 175.780 176.999 -1.219 RESID 137 (H): CA 56.529 56.529 57.588 -1.059 RESID 137 (H): CB 30.890 30.890 31.001 -0.111 RESID 137 (H): H 8.202 8.202 7.680 0.522 RESID 138 (L): N 117.363 117.363 121.185 -3.822 RESID 138 (L): HA 4.550 4.550 4.221 0.329 RESID 138 (L): C 176.369 176.369 177.955 -1.586 RESID 138 (L): CA 55.696 55.696 56.312 -0.616 RESID 138 (L): CB 43.465 43.465 42.008 1.457 RESID 138 (L): H 7.306 7.306 8.260 -0.954 RESID 139 (E): N 121.917 121.917 120.090 1.827 RESID 139 (E): HA 4.351 4.351 3.961 0.390 RESID 139 (E): C 173.816 173.816 175.560 -1.744 RESID 139 (E): CA 60.529 60.529 62.019 -1.490 RESID 139 (E): CB 27.774 27.774 27.963 -0.189 RESID 139 (E): H 8.706 8.706 8.552 0.154 RESID 140 (P): HA 4.234 4.234 4.177 0.057 RESID 140 (P): C 179.159 179.159 178.654 0.505 RESID 140 (P): CA 66.582 66.582 65.839 0.743 RESID 140 (P): CB 30.747 30.747 31.388 -0.641 RESID 141 (W): N 118.367 118.367 119.122 -0.755 RESID 141 (W): HA 3.855 3.855 4.372 -0.517 RESID 141 (W): C 179.411 179.411 177.699 1.712 RESID 141 (W): CA 62.205 62.205 61.163 1.042 RESID 141 (W): CB 28.928 28.928 29.694 -0.766 RESID 141 (W): H 7.195 7.195 7.601 -0.406 RESID 142 (I): N 122.553 122.553 120.141 2.412 RESID 142 (I): HA 2.891 2.891 3.364 -0.473 RESID 142 (I): C 178.924 178.924 178.095 0.829 RESID 142 (I): CA 66.241 66.241 65.514 0.727 RESID 142 (I): CB 38.314 38.314 37.528 0.786 RESID 142 (I): H 8.511 8.511 8.127 0.384 RESID 143 (Q): N 116.777 116.777 118.209 -1.432 RESID 143 (Q): HA 3.920 3.920 3.965 -0.045 RESID 143 (Q): C 179.455 179.455 178.383 1.072 RESID 143 (Q): CA 58.567 58.567 58.533 0.034 RESID 143 (Q): CB 28.068 28.068 28.066 0.002 RESID 143 (Q): H 8.514 8.514 8.488 0.026 RESID 144 (E): N 119.467 119.467 120.025 -0.558 RESID 144 (E): HA 4.084 4.084 3.982 0.102 RESID 144 (E): C 176.785 176.785 177.862 -1.077 RESID 144 (E): CA 57.902 57.902 58.659 -0.757 RESID 144 (E): CB 29.915 29.915 29.213 0.702 RESID 144 (E): H 7.646 7.646 7.742 -0.096 RESID 145 (N): N 116.904 116.904 114.086 2.818 RESID 145 (N): HA 4.454 4.454 4.594 -0.140 RESID 145 (N): C 173.890 173.890 175.110 -1.220 RESID 145 (N): CA 53.652 53.652 53.085 0.567 RESID 145 (N): CB 38.204 38.204 38.680 -0.476 RESID 145 (N): H 7.195 7.195 7.348 -0.153 RESID 146 (G): N 105.175 105.175 106.757 -1.582 RESID 146 (G): C 175.977 175.977 173.996 1.981 RESID 146 (G): CA 45.723 45.723 44.885 0.838 RESID 146 (G): H 7.438 7.438 7.847 -0.409 RESID 147 (G): N 108.769 108.769 107.995 0.774 RESID 147 (G): C 173.367 173.367 175.250 -1.883 RESID 147 (G): CA 44.532 44.532 44.453 0.079 RESID 147 (G): H 8.580 8.580 7.687 0.893 RESID 148 (W): N 118.433 118.433 122.457 -4.024 RESID 148 (W): HA 4.431 4.431 4.406 0.025 RESID 148 (W): C 178.434 178.434 177.407 1.027 RESID 148 (W): CA 60.558 60.558 60.072 0.486 RESID 148 (W): CB 29.872 29.872 29.527 0.345 RESID 148 (W): H 8.715 8.715 8.683 0.032 RESID 149 (D): N 118.214 118.214 116.955 1.259 RESID 149 (D): HA 4.446 4.446 4.317 0.129 RESID 149 (D): C 179.629 179.629 177.874 1.755 RESID 149 (D): CA 57.850 57.850 57.022 0.828 RESID 149 (D): CB 40.379 40.379 39.648 0.731 RESID 149 (D): H 8.897 8.897 8.873 0.024 RESID 150 (T): N 117.183 117.183 115.986 1.197 RESID 150 (T): HA 4.010 4.010 4.037 -0.027 RESID 150 (T): C 175.220 175.220 175.836 -0.616 RESID 150 (T): CA 66.376 66.376 66.081 0.295 RESID 150 (T): CB 68.344 68.344 68.743 -0.399 RESID 150 (T): H 7.632 7.632 7.643 -0.011 RESID 151 (F): N 122.603 122.603 121.428 1.175 RESID 151 (F): HA 4.423 4.423 3.649 0.774 RESID 151 (F): C 176.703 176.703 176.412 0.291 RESID 151 (F): CA 61.847 61.847 59.631 2.216 RESID 151 (F): CB 37.952 37.952 38.683 -0.731 RESID 151 (F): H 6.638 6.638 7.122 -0.484 RESID 152 (V): N 117.675 117.675 118.707 -1.032 RESID 152 (V): HA 3.065 3.065 3.317 -0.252 RESID 152 (V): C 178.313 178.313 178.246 0.067 RESID 152 (V): CA 66.780 66.780 66.361 0.419 RESID 152 (V): CB 31.889 31.889 31.531 0.358 RESID 152 (V): H 7.840 7.840 8.592 -0.752 RESID 153 (E): N 120.159 120.159 119.945 0.214 RESID 153 (E): HA 3.925 3.925 4.016 -0.091 RESID 153 (E): C 178.157 178.157 178.993 -0.836 RESID 153 (E): CA 59.292 59.292 58.937 0.355 RESID 153 (E): CB 29.569 29.569 29.181 0.388 RESID 153 (E): H 7.484 7.484 7.651 -0.167 RESID 154 (L): N 117.518 117.518 118.184 -0.666 RESID 154 (L): HA 4.054 4.054 3.857 0.197 RESID 154 (L): C 178.563 178.563 177.323 1.240 RESID 154 (L): CA 56.844 56.844 56.713 0.131 RESID 154 (L): CB 43.739 43.739 41.939 1.800 RESID 154 (L): H 7.701 7.701 7.192 0.509 RESID 155 (Y): N 116.466 116.466 113.531 2.935 RESID 155 (Y): HA 4.227 4.227 4.446 -0.219 RESID 155 (Y): C 176.835 176.835 176.017 0.818 RESID 155 (Y): CA 59.639 59.639 57.263 2.376 RESID 155 (Y): CB 38.891 38.891 39.127 -0.236 RESID 155 (Y): H 8.210 8.210 7.329 0.881 RESID 156 (G): N 108.677 108.677 108.974 -0.297 RESID 156 (G): C 173.893 173.893 174.155 -0.262 RESID 156 (G): CA 45.627 45.627 43.972 1.655 RESID 156 (G): H 8.125 8.125 7.611 0.514 RESID 157 (N): N 118.537 118.537 119.012 -0.475 RESID 157 (N): HA 4.640 4.640 4.538 0.102 RESID 157 (N): C 175.436 175.436 177.204 -1.768 RESID 157 (N): CA 53.482 53.482 55.627 -2.145 RESID 157 (N): CB 38.726 38.726 39.046 -0.320 RESID 157 (N): H 8.429 8.429 8.534 -0.105 RESID 158 (N): N 119.251 119.251 118.531 0.720 RESID 158 (N): HA 4.634 4.634 4.447 0.187 RESID 158 (N): C 175.574 175.574 176.915 -1.341 RESID 158 (N): CA 53.845 53.845 56.086 -2.241 RESID 158 (N): CB 38.841 38.841 38.432 0.409 RESID 158 (N): H 8.444 8.444 8.110 0.334 RESID 159 (A): N 123.557 123.557 121.977 1.580 RESID 159 (A): HA 4.185 4.185 3.933 0.252 RESID 159 (A): C 178.451 178.451 179.036 -0.585 RESID 159 (A): CA 53.732 53.732 55.142 -1.410 RESID 159 (A): CB 18.793 18.793 18.336 0.457 RESID 159 (A): H 8.216 8.216 8.275 -0.059 RESID 160 (A): N 121.918 121.918 119.861 2.057 RESID 160 (A): HA 4.236 4.236 3.970 0.266 RESID 160 (A): C 178.493 178.493 178.882 -0.389 RESID 160 (A): CA 53.131 53.131 54.208 -1.077 RESID 160 (A): CB 18.623 18.623 18.547 0.076 RESID 160 (A): H 8.159 8.159 7.790 0.369 RESID 161 (A): N 122.552 122.552 120.379 2.173 RESID 161 (A): HA 4.160 4.160 4.088 0.072 RESID 161 (A): C 178.993 178.993 180.561 -1.568 RESID 161 (A): CA 53.807 53.807 54.582 -0.775 RESID 161 (A): CB 18.845 18.845 18.399 0.446 RESID 161 (A): H 8.054 8.054 8.041 0.013 RESID 162 (E): N 118.709 118.709 117.449 1.260 RESID 162 (E): HA 4.175 4.175 4.159 0.016 RESID 162 (E): C 177.630 177.630 177.698 -0.068 RESID 162 (E): CA 57.788 57.788 58.175 -0.387 RESID 162 (E): CB 29.767 29.767 29.428 0.339 RESID 162 (E): H 8.330 8.330 8.282 0.048 RESID 163 (S): N 115.336 115.336 113.176 2.160 RESID 163 (S): HA 4.378 4.378 4.560 -0.182 RESID 163 (S): C 175.241 175.241 174.646 0.595 RESID 163 (S): CA 59.419 59.419 58.914 0.505 RESID 163 (S): CB 63.456 63.456 63.177 0.279 RESID 163 (S): H 8.122 8.122 7.463 0.659 RESID 164 (R): N 121.905 121.905 122.046 -0.141 RESID 164 (R): HA 4.328 4.328 4.070 0.258 RESID 164 (R): C 176.812 176.812 178.105 -1.293 RESID 164 (R): CA 56.772 56.772 59.641 -2.869 RESID 164 (R): CB 30.508 30.508 30.368 0.140 RESID 164 (R): H 8.054 8.054 7.439 0.615 RESID 165 (K): N 121.165 121.165 117.908 3.257 RESID 165 (K): HA 4.247 4.247 4.398 -0.151 RESID 165 (K): C 177.580 177.580 178.248 -0.668 RESID 165 (K): CA 57.272 57.272 58.322 -1.050 RESID 165 (K): CB 32.845 32.845 31.604 1.241 RESID 165 (K): H 8.111 8.111 8.101 0.010 RESID 166 (G): N 109.466 109.466 107.407 2.059 RESID 166 (G): C 174.696 174.696 175.964 -1.268 RESID 166 (G): CA 45.691 45.691 46.444 -0.753 RESID 166 (G): H 8.444 8.444 8.394 0.050 RESID 167 (Q): N 119.704 119.704 121.186 -1.482 RESID 167 (Q): HA 4.342 4.342 4.110 0.232 RESID 167 (Q): C 176.093 176.093 178.249 -2.156 RESID 167 (Q): CA 56.161 56.161 58.516 -2.355 RESID 167 (Q): CB 29.403 29.403 28.387 1.016 RESID 167 (Q): H 8.143 8.143 7.711 0.432 RESID 168 (E): N 121.765 121.765 118.923 2.842 RESID 168 (E): HA 4.224 4.224 4.046 0.178 RESID 168 (E): C 176.750 176.750 178.805 -2.055 RESID 168 (E): CA 57.344 57.344 58.659 -1.315 RESID 168 (E): CB 29.990 29.990 29.421 0.569 RESID 168 (E): H 8.526 8.526 7.672 0.854 RESID 169 (R): N 121.114 121.114 119.864 1.250 RESID 169 (R): HA 4.291 4.291 4.160 0.131 RESID 169 (R): C 177.587 177.587 179.114 -1.527 RESID 169 (R): CA 56.338 56.338 58.588 -2.250 RESID 169 (R): CB 30.516 30.516 30.378 0.138 RESID 169 (R): H 8.284 8.284 7.794 0.490 RESID 170 (L): N 122.853 122.853 121.408 1.445 RESID 170 (L): HA 4.399 4.399 4.168 0.231 RESID 170 (L): C 177.364 177.364 177.747 -0.383 RESID 170 (L): CA 55.290 55.290 57.397 -2.107 RESID 170 (L): CB 42.424 42.424 41.981 0.443 RESID 170 (L): H 8.181 8.181 7.848 0.333 RESID 171 (E): N 120.823 120.823 118.946 1.877 RESID 171 (E): C 176.255 176.255 176.424 -0.169 RESID 171 (E): CA 56.725 56.725 57.584 -0.859 RESID 171 (E): CB 30.289 30.289 30.090 0.199 RESID 171 (E): H 8.352 8.352 7.702 0.650 N HA C CA CB H RESID 3 (Q): ----- 0.055 1.997 -1.906 0.695 ----- RESID 4 (S): 4.996 -0.018 -0.090 -1.780 0.675 0.261 RESID 5 (N): 1.905 0.093 0.218 0.632 -0.215 0.647 RESID 6 (R): -0.032 -0.172 -0.154 0.243 -0.395 0.672 RESID 7 (E): -1.843 -0.119 0.232 0.004 0.394 0.400 RESID 8 (L): 1.540 -0.265 0.135 1.098 0.054 0.353 RESID 9 (V): 0.803 -0.099 -0.364 2.901 0.268 0.658 RESID 10 (V): -3.692 -0.064 1.346 -0.426 0.227 -0.013 RESID 11 (D): 1.964 -0.149 -1.227 1.659 2.434 0.076 RESID 12 (F): -0.492 -0.311 1.037 1.885 0.564 1.004 RESID 13 (L): -3.306 0.001 0.331 0.351 0.357 0.033 RESID 14 (S): -0.591 0.012 0.665 1.000 -0.440 0.048 RESID 15 (Y): 1.822 0.065 0.583 -0.491 -0.069 0.479 RESID 16 (K): 1.358 -0.020 1.325 -0.709 -2.555 0.849 RESID 17 (L): -1.901 0.060 1.108 0.235 -0.624 0.071 RESID 18 (S): 3.700 0.380 2.240 1.167 -0.596 -0.219 RESID 19 (Q): 1.870 -0.021 -0.107 0.497 0.304 0.378 RESID 20 (K): 0.558 0.315 -0.707 -1.741 0.460 -0.227 RESID 21 (G): -0.602 ----- -0.380 0.297 ----- 0.144 RESID 22 (Y): -0.331 0.150 0.119 0.253 0.946 -0.213 RESID 23 (S): -1.155 0.032 -0.357 -0.208 -0.060 -0.044 RESID 24 (W): -1.743 -0.127 0.274 -1.669 0.709 -0.269 RESID 25 (S): 0.645 0.091 -0.385 -0.158 0.625 -0.289 RESID 26 (Q): -0.266 -0.110 -0.417 -0.498 0.287 0.136 RESID 27 (F): 0.229 -0.022 -1.162 -1.447 -0.237 0.151 RESID 28 (S): -2.184 -0.172 -0.324 -0.090 0.199 -0.276 RESID 29 (D): -2.538 0.045 0.025 -0.292 0.778 -0.171 RESID 30 (V): -4.497 0.310 -1.320 -3.032 0.838 0.224 RESID 31 (E): 6.338 0.147 -2.299 -2.382 1.306 -0.079 RESID 32 (E): 3.594 0.024 -0.473 -1.031 1.279 -0.043 RESID 33 (N): 2.299 -0.046 1.542 0.157 -0.558 1.171 RESID 34 (R): -2.537 0.060 0.481 -0.820 0.873 -0.087 RESID 35 (T): -5.506 -0.094 0.296 0.635 0.604 -0.111 RESID 36 (E): -5.647 -0.088 0.581 0.328 -0.500 -0.126 RESID 37 (A): -3.422 -0.071 -0.412 0.868 -0.305 -0.163 RESID 38 (P): ----- -0.062 1.116 1.416 -0.541 ----- RESID 39 (E): 1.910 0.030 -0.034 0.587 0.190 0.153 RESID 40 (G): -6.035 ----- -0.360 0.497 ----- -0.492 RESID 41 (T): -7.946 0.313 -1.019 -3.498 0.952 0.119 RESID 42 (E): 1.241 0.179 -1.030 -1.296 0.726 -0.010 RESID 43 (S): 1.084 0.438 -0.430 -2.444 0.939 -0.162 RESID 44 (E): 1.438 -0.054 0.509 0.377 -0.188 0.584 RESID 45 (A): -0.110 -0.014 1.697 0.463 -0.727 0.717 RESID 46 (V): -0.832 -0.041 -0.068 0.676 0.499 -0.038 RESID 47 (K): -1.125 -0.101 0.312 -0.128 0.376 -0.428 RESID 48 (Q): -1.788 -0.344 0.132 0.689 0.243 0.678 RESID 49 (A): -3.823 0.342 0.319 -0.160 0.562 -0.416 RESID 50 (L): 2.826 0.088 0.190 1.341 2.184 -0.046 RESID 51 (R): -1.632 -0.408 -0.111 1.248 0.829 0.409 RESID 52 (E): -1.509 0.021 1.599 0.909 0.210 -0.339 RESID 53 (A): 0.652 1.262 2.570 0.623 1.372 0.782 RESID 54 (G): 3.127 ----- -0.223 0.204 ----- 0.470 RESID 55 (D): 1.983 ----- 1.478 0.717 -1.231 0.930 RESID 56 (E): 0.338 0.061 -0.384 0.451 -0.250 0.700 RESID 57 (F): 1.812 -0.045 -0.571 -0.122 0.449 -0.299 RESID 58 (E): -2.823 -0.330 -0.191 -0.195 0.058 0.401 RESID 59 (L): -0.944 0.030 0.434 0.246 0.780 -0.476 RESID 60 (R): 0.325 -0.286 0.506 0.995 -0.485 0.389 RESID 61 (Y): 1.728 0.089 -0.039 -0.219 -0.919 0.001 RESID 62 (R): -2.856 0.059 0.331 -1.187 -0.054 -0.815 RESID 63 (R): ----- 0.052 -0.599 -1.080 0.134 ----- RESID 64 (A): 0.183 -0.066 0.564 -0.262 0.412 -0.192 RESID 65 (F): -3.185 0.284 -0.299 -3.477 -0.519 -0.353 RESID 66 (S): 0.421 -0.001 -0.116 -0.704 0.043 0.152 RESID 67 (D): -1.149 0.047 -0.348 -0.798 -0.747 0.569 RESID 68 (L): 2.360 0.234 0.587 0.590 0.934 -0.633 RESID 69 (T): -1.081 0.434 0.925 0.147 0.056 0.481 RESID 70 (S): -0.460 0.009 -1.207 -0.826 0.228 0.176 RESID 71 (Q): -3.083 0.003 -0.288 -0.772 0.780 0.264 RESID 72 (L): 0.881 -0.070 -1.505 2.112 1.804 0.344 RESID 73 (H): ----- 0.310 -0.790 -1.824 -0.382 ----- RESID 74 (I): -5.634 0.174 ----- -0.095 0.139 0.975 RESID 75 (T): -2.023 -0.652 ----- ----- ----- -1.025 RESID 77 (G): ----- ----- ----- -0.313 ----- ----- RESID 78 (T): 11.773 0.061 ----- ----- ----- 0.973 RESID 79 (A): ----- 0.363 -0.158 -0.597 1.288 ----- RESID 80 (Y): -2.163 1.293 -0.441 -0.387 -0.101 -0.005 RESID 81 (Q): -3.891 -0.016 -0.032 1.069 0.606 -0.038 RESID 82 (S): -0.313 0.146 ----- 1.355 0.587 -0.091 RESID 83 (F): ----- -0.081 -1.424 0.423 0.405 ----- RESID 84 (E): 0.781 -0.248 -1.371 -0.105 1.219 0.491 RESID 85 (Q): -1.439 -0.108 0.606 1.378 0.252 0.017 RESID 86 (V): 1.789 -0.107 -0.212 0.992 -0.338 0.128 RESID 87 (V): 3.091 -0.508 0.910 1.724 0.523 0.308 RESID 88 (N): -1.860 -0.070 2.053 -0.925 -0.909 0.015 RESID 89 (E): 0.192 -0.117 0.600 0.743 -0.327 -0.617 RESID 90 (L): 0.784 -0.203 -0.094 0.013 -0.420 0.375 RESID 91 (F): -5.927 0.469 -1.407 -3.673 0.279 -0.722 RESID 92 (R): 4.108 -0.209 -0.032 1.716 0.450 -1.527 RESID 93 (D): -0.447 0.259 -0.715 0.299 -0.284 0.996 RESID 94 (G): 0.993 ----- -1.363 -0.761 ----- 0.087 RESID 95 (V): 2.338 0.219 -0.236 -0.283 0.814 1.196 RESID 96 (N): -10.341 -0.477 -0.462 0.391 -0.279 -1.516 RESID 97 (W): -3.188 0.155 0.179 1.041 1.251 -0.347 RESID 98 (G): -0.413 ----- 1.479 0.880 ----- -0.197 RESID 99 (R): -0.092 -0.111 -0.814 0.823 1.769 0.450 RESID 100 (I): 0.499 0.003 0.243 2.247 -0.536 0.630 RESID 101 (V): 1.308 -0.030 -0.358 1.821 1.068 0.727 RESID 102 (A): -0.879 0.131 -0.439 0.842 1.243 -0.158 RESID 103 (F): 0.240 -0.065 -1.077 -0.463 -0.553 0.191 RESID 104 (F): 3.580 -0.764 -0.393 2.684 -1.632 -0.431 RESID 105 (S): -1.699 -0.088 0.705 1.458 0.436 0.143 RESID 106 (F): 2.381 -0.274 -1.728 0.554 0.792 0.812 RESID 107 (G): -0.272 ----- -0.251 0.877 ----- 0.026 RESID 108 (G): -1.277 ----- -0.329 1.486 ----- 0.755 RESID 109 (A): 1.111 -0.184 2.098 0.893 -1.036 0.655 RESID 110 (L): -0.338 0.048 1.110 -0.800 0.659 -0.336 RESID 111 (C): 3.018 -0.262 -1.195 2.111 0.133 -0.373 RESID 112 (V): -3.515 -0.406 -0.692 0.996 -0.003 0.870 RESID 113 (E): 0.721 0.139 -0.658 0.257 0.479 0.176 RESID 114 (S): -1.712 -0.290 -0.592 1.683 -0.590 -0.371 RESID 115 (V): 0.107 -0.117 1.333 0.812 0.332 -0.132 RESID 116 (D): 1.813 0.063 0.437 0.166 0.302 0.544 RESID 117 (K): -0.989 0.084 -0.463 -0.488 -0.174 0.190 RESID 118 (E): 0.391 0.153 0.467 0.206 -0.802 -0.133 RESID 119 (M): 0.640 0.207 1.123 -0.543 0.572 0.078 RESID 120 (Q): -1.122 -0.278 0.428 1.315 -1.040 0.627 RESID 121 (V): 3.285 0.141 -0.770 -0.711 0.509 0.148 RESID 122 (L): -3.034 -0.069 -0.629 -2.059 -0.160 0.738 RESID 123 (V): 0.723 -0.123 -0.124 1.534 -0.269 -0.140 RESID 124 (S): -2.241 -0.113 1.020 -0.307 -0.761 0.865 RESID 125 (R): 2.280 -0.225 -1.573 0.700 0.671 -0.537 RESID 126 (I): -2.362 -0.149 0.686 0.014 0.339 0.041 RESID 127 (A): -1.654 0.001 0.337 0.177 0.534 0.089 RESID 128 (A): -0.810 0.077 1.494 0.344 -0.279 0.055 RESID 129 (W): 2.857 ----- 0.354 -1.899 0.720 1.109 RESID 130 (M): -0.682 -0.397 -0.568 0.419 2.637 0.595 RESID 131 (A): -1.520 -0.042 -3.378 0.719 -0.526 -0.350 RESID 132 (T): -0.635 -0.011 -1.355 -0.389 0.173 0.140 RESID 133 (Y): -0.154 -0.436 1.834 1.603 0.628 0.326 RESID 134 (L): -0.827 -0.102 -0.230 1.410 1.022 0.073 RESID 135 (N): 0.061 -0.186 -0.626 1.093 0.768 -0.038 RESID 136 (D): -2.820 -0.179 0.259 -0.268 -0.679 0.019 RESID 137 (H): -5.654 0.158 -1.219 -1.059 -0.111 0.522 RESID 138 (L): -3.822 0.329 -1.586 -0.616 1.457 -0.954 RESID 139 (E): 1.827 0.390 -1.744 -1.490 -0.189 0.154 RESID 140 (P): ----- 0.057 0.505 0.743 -0.641 ----- RESID 141 (W): -0.755 -0.517 1.712 1.042 -0.766 -0.406 RESID 142 (I): 2.412 -0.473 0.829 0.727 0.786 0.384 RESID 143 (Q): -1.432 -0.045 1.072 0.034 0.002 0.026 RESID 144 (E): -0.558 0.102 -1.077 -0.757 0.702 -0.096 RESID 145 (N): 2.818 -0.140 -1.220 0.567 -0.476 -0.153 RESID 146 (G): -1.582 ----- 1.981 0.838 ----- -0.409 RESID 147 (G): 0.774 ----- -1.883 0.079 ----- 0.893 RESID 148 (W): -4.024 0.025 1.027 0.486 0.345 0.032 RESID 149 (D): 1.259 0.129 1.755 0.828 0.731 0.024 RESID 150 (T): 1.197 -0.027 -0.616 0.295 -0.399 -0.011 RESID 151 (F): 1.175 0.774 0.291 2.216 -0.731 -0.484 RESID 152 (V): -1.032 -0.252 0.067 0.419 0.358 -0.752 RESID 153 (E): 0.214 -0.091 -0.836 0.355 0.388 -0.167 RESID 154 (L): -0.666 0.197 1.240 0.131 1.800 0.509 RESID 155 (Y): 2.935 -0.219 0.818 2.376 -0.236 0.881 RESID 156 (G): -0.297 ----- -0.262 1.655 ----- 0.514 RESID 157 (N): -0.475 0.102 -1.768 -2.145 -0.320 -0.105 RESID 158 (N): 0.720 0.187 -1.341 -2.241 0.409 0.334 RESID 159 (A): 1.580 0.252 -0.585 -1.410 0.457 -0.059 RESID 160 (A): 2.057 0.266 -0.389 -1.077 0.076 0.369 RESID 161 (A): 2.173 0.072 -1.568 -0.775 0.446 0.013 RESID 162 (E): 1.260 0.016 -0.068 -0.387 0.339 0.048 RESID 163 (S): 2.160 -0.182 0.595 0.505 0.279 0.659 RESID 164 (R): -0.141 0.258 -1.293 -2.869 0.140 0.615 RESID 165 (K): 3.257 -0.151 -0.668 -1.050 1.241 0.010 RESID 166 (G): 2.059 ----- -1.268 -0.753 ----- 0.050 RESID 167 (Q): -1.482 0.232 -2.156 -2.355 1.016 0.432 RESID 168 (E): 2.842 0.178 -2.055 -1.315 0.569 0.854 RESID 169 (R): 1.250 0.131 -1.527 -2.250 0.138 0.490 RESID 170 (L): 1.445 0.231 -0.383 -2.107 0.443 0.333 RESID 171 (E): 1.877 ----- -0.169 -0.859 0.199 0.650 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 161 Average Difference: 0.118 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 178 Average Difference: -0.029 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 163 Average Difference: 0.075 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 167 Average Difference: -0.033 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 155 Average Difference: -0.247 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 161 Average Difference: -0.134 +/- 0.484 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 119.956 2.307 RESID 2 (S): HA 4.270 4.270 4.609 -0.339 RESID 2 (S): CA 59.961 59.961 60.863 -0.902 RESID 2 (S): CB 64.958 64.958 62.985 1.973 RESID 2 (S): H 7.955 7.955 8.710 -0.755 RESID 3 (Q): HA 4.387 4.387 4.133 0.254 RESID 3 (Q): C 179.078 179.078 177.632 1.446 RESID 3 (Q): CA 56.616 56.616 58.849 -2.233 RESID 3 (Q): CB 29.224 29.224 28.142 1.082 RESID 4 (S): N 117.102 117.102 113.559 3.543 RESID 4 (S): HA 4.465 4.465 4.439 0.026 RESID 4 (S): C 175.930 175.930 176.450 -0.520 RESID 4 (S): CA 58.994 58.994 60.700 -1.706 RESID 4 (S): CB 63.490 63.490 62.535 0.955 RESID 4 (S): H 8.647 8.647 8.339 0.308 RESID 5 (N): N 122.476 122.476 121.623 0.853 RESID 5 (N): HA 4.744 4.744 4.628 0.116 RESID 5 (N): C 177.378 177.378 177.434 -0.056 RESID 5 (N): CA 56.150 56.150 55.951 0.199 RESID 5 (N): CB 38.363 38.363 38.342 0.021 RESID 5 (N): H 8.603 8.603 8.292 0.311 RESID 6 (R): N 120.024 120.024 121.430 -1.406 RESID 6 (R): HA 3.927 3.927 4.025 -0.098 RESID 6 (R): C 177.331 177.331 178.073 -0.742 RESID 6 (R): CA 59.861 59.861 59.785 0.076 RESID 6 (R): CB 29.756 29.756 30.232 -0.476 RESID 6 (R): H 8.252 8.252 7.918 0.334 RESID 7 (E): N 117.799 117.799 119.772 -1.973 RESID 7 (E): HA 3.907 3.907 3.985 -0.078 RESID 7 (E): C 179.388 179.388 179.177 0.211 RESID 7 (E): CA 59.380 59.380 59.514 -0.134 RESID 7 (E): CB 29.624 29.624 29.319 0.305 RESID 7 (E): H 7.953 7.953 7.692 0.261 RESID 8 (L): N 119.794 119.794 119.264 0.530 RESID 8 (L): HA 3.875 3.875 3.987 -0.112 RESID 8 (L): C 178.368 178.368 179.374 -1.006 RESID 8 (L): CA 58.116 58.116 57.737 0.379 RESID 8 (L): CB 41.926 41.926 41.454 0.472 RESID 8 (L): H 7.726 7.726 7.417 0.309 RESID 9 (V): N 117.818 117.818 119.547 -1.729 RESID 9 (V): HA 3.678 3.678 3.583 0.095 RESID 9 (V): C 177.085 177.085 178.166 -1.081 RESID 9 (V): CA 67.766 67.766 65.823 1.943 RESID 9 (V): CB 32.429 32.429 30.694 1.735 RESID 9 (V): H 7.765 7.765 7.737 0.028 RESID 10 (V): N 117.317 117.317 120.086 -2.769 RESID 10 (V): HA 2.926 2.926 3.160 -0.234 RESID 10 (V): C 178.588 178.588 177.928 0.660 RESID 10 (V): CA 67.029 67.029 66.750 0.279 RESID 10 (V): CB 31.401 31.401 30.379 1.022 RESID 10 (V): H 8.333 8.333 8.207 0.126 RESID 11 (D): N 120.859 120.859 119.676 1.183 RESID 11 (D): HA 4.083 4.083 4.244 -0.161 RESID 11 (D): C 177.495 177.495 178.865 -1.370 RESID 11 (D): CA 58.947 58.947 57.560 1.387 RESID 11 (D): CB 43.345 43.345 40.838 2.507 RESID 11 (D): H 8.070 8.070 8.195 -0.125 RESID 12 (F): N 120.293 120.293 120.941 -0.648 RESID 12 (F): HA 3.953 3.953 4.172 -0.219 RESID 12 (F): C 178.083 178.083 177.262 0.821 RESID 12 (F): CA 63.221 63.221 61.535 1.686 RESID 12 (F): CB 40.134 40.134 39.470 0.664 RESID 12 (F): H 8.327 8.327 7.685 0.642 RESID 13 (L): N 116.845 116.845 119.899 -3.054 RESID 13 (L): HA 3.990 3.990 3.884 0.106 RESID 13 (L): C 179.454 179.454 179.026 0.428 RESID 13 (L): CA 58.291 58.291 58.237 0.054 RESID 13 (L): CB 41.739 41.739 41.214 0.525 RESID 13 (L): H 8.907 8.907 8.875 0.032 RESID 14 (S): N 114.306 114.306 114.594 -0.288 RESID 14 (S): HA 4.257 4.257 4.292 -0.035 RESID 14 (S): C 177.281 177.281 176.858 0.423 RESID 14 (S): CA 62.641 62.641 61.746 0.895 RESID 14 (S): CB 62.594 62.594 63.105 -0.511 RESID 14 (S): H 8.503 8.503 8.300 0.203 RESID 15 (Y): N 124.988 124.988 123.305 1.683 RESID 15 (Y): HA 4.388 4.388 4.127 0.261 RESID 15 (Y): C 178.247 178.247 177.441 0.806 RESID 15 (Y): CA 60.311 60.311 61.893 -1.582 RESID 15 (Y): CB 37.990 37.990 38.275 -0.285 RESID 15 (Y): H 8.252 8.252 8.105 0.147 RESID 16 (K): N 120.256 120.256 119.752 0.504 RESID 16 (K): HA 3.829 3.829 3.992 -0.163 RESID 16 (K): C 180.272 180.272 179.145 1.127 RESID 16 (K): CA 57.063 57.063 57.910 -0.847 RESID 16 (K): CB 29.849 29.849 31.892 -2.043 RESID 16 (K): H 8.331 8.331 7.915 0.416 RESID 17 (L): N 118.564 118.564 119.994 -1.430 RESID 17 (L): HA 4.075 4.075 4.104 -0.029 RESID 17 (L): C 179.917 179.917 178.608 1.309 RESID 17 (L): CA 58.693 58.693 58.201 0.492 RESID 17 (L): CB 41.178 41.178 41.911 -0.733 RESID 17 (L): H 8.726 8.726 8.353 0.373 RESID 18 (S): N 117.861 117.861 115.257 2.604 RESID 18 (S): HA 4.696 4.696 4.375 0.321 RESID 18 (S): C 178.612 178.612 177.248 1.364 RESID 18 (S): CA 61.783 61.783 60.954 0.829 RESID 18 (S): CB 62.613 62.613 62.998 -0.385 RESID 18 (S): H 8.394 8.394 8.491 -0.097 RESID 19 (Q): N 122.899 122.899 120.833 2.066 RESID 19 (Q): HA 4.017 4.017 4.018 -0.001 RESID 19 (Q): C 177.237 177.237 177.030 0.207 RESID 19 (Q): CA 58.536 58.536 58.115 0.421 RESID 19 (Q): CB 28.795 28.795 28.632 0.163 RESID 19 (Q): H 7.691 7.691 7.517 0.174 RESID 20 (K): N 116.425 116.425 116.751 -0.326 RESID 20 (K): HA 4.425 4.425 4.192 0.233 RESID 20 (K): C 175.581 175.581 175.938 -0.357 RESID 20 (K): CA 54.032 54.032 55.407 -1.375 RESID 20 (K): CB 32.659 32.659 32.151 0.508 RESID 20 (K): H 7.268 7.268 7.384 -0.116 RESID 21 (G): N 105.593 105.593 107.278 -1.685 RESID 21 (G): C 174.012 174.012 174.230 -0.218 RESID 21 (G): CA 45.316 45.316 45.555 -0.239 RESID 21 (G): H 7.620 7.620 7.596 0.024 RESID 22 (Y): N 119.884 119.884 119.302 0.582 RESID 22 (Y): HA 5.047 5.047 4.872 0.175 RESID 22 (Y): C 175.024 175.024 174.712 0.312 RESID 22 (Y): CA 55.645 55.645 55.253 0.392 RESID 22 (Y): CB 40.969 40.969 40.541 0.428 RESID 22 (Y): H 7.892 7.892 8.096 -0.204 RESID 23 (S): N 115.410 115.410 116.659 -1.249 RESID 23 (S): HA 4.863 4.863 4.818 0.045 RESID 23 (S): C 174.483 174.483 175.307 -0.824 RESID 23 (S): CA 56.776 56.776 55.607 1.169 RESID 23 (S): CB 64.778 64.778 64.166 0.612 RESID 23 (S): H 8.561 8.561 8.667 -0.106 RESID 24 (W): N 127.533 127.533 129.922 -2.389 RESID 24 (W): HA 4.346 4.346 4.675 -0.329 RESID 24 (W): C 176.876 176.876 176.629 0.247 RESID 24 (W): CA 60.051 60.051 60.702 -0.651 RESID 24 (W): CB 30.824 30.824 29.838 0.986 RESID 24 (W): H 9.026 9.026 9.511 -0.485 RESID 25 (S): N 112.236 112.236 114.262 -2.026 RESID 25 (S): HA 4.104 4.104 4.064 0.040 RESID 25 (S): C 175.164 175.164 176.669 -1.505 RESID 25 (S): CA 60.033 60.033 61.277 -1.244 RESID 25 (S): CB 62.931 62.931 62.486 0.445 RESID 25 (S): H 8.236 8.236 8.275 -0.039 RESID 26 (Q): N 119.530 119.530 121.330 -1.800 RESID 26 (Q): HA 3.895 3.895 3.960 -0.065 RESID 26 (Q): C 176.075 176.075 176.472 -0.397 RESID 26 (Q): CA 56.959 56.959 57.092 -0.133 RESID 26 (Q): CB 28.764 28.764 28.053 0.711 RESID 26 (Q): H 7.467 7.467 7.394 0.073 RESID 27 (F): N 116.668 116.668 115.137 1.531 RESID 27 (F): HA 4.594 4.594 4.502 0.092 RESID 27 (F): C 175.107 175.107 174.830 0.277 RESID 27 (F): CA 56.629 56.629 57.104 -0.475 RESID 27 (F): CB 39.909 39.909 38.820 1.089 RESID 27 (F): H 7.343 7.343 7.214 0.129 RESID 28 (S): N 114.121 114.121 114.580 -0.459 RESID 28 (S): HA 4.151 4.151 4.400 -0.249 RESID 28 (S): C 173.703 173.703 173.657 0.046 RESID 28 (S): CA 57.662 57.662 57.054 0.608 RESID 28 (S): CB 63.931 63.931 65.139 -1.208 RESID 28 (S): H 7.336 7.336 7.154 0.182 RESID 29 (D): N 122.733 122.733 122.777 -0.044 RESID 29 (D): HA 4.601 4.601 4.676 -0.075 RESID 29 (D): C 176.320 176.320 176.860 -0.540 RESID 29 (D): CA 54.194 54.194 54.482 -0.288 RESID 29 (D): CB 41.145 41.145 40.497 0.648 RESID 29 (D): H 8.370 8.370 8.598 -0.228 RESID 30 (V): N 119.197 119.197 125.547 -6.350 RESID 30 (V): HA 4.096 4.096 3.681 0.415 RESID 30 (V): C 176.232 176.232 176.673 -0.441 RESID 30 (V): CA 62.417 62.417 66.000 -3.583 RESID 30 (V): CB 33.024 33.024 32.238 0.786 RESID 30 (V): H 7.968 7.968 7.904 0.064 RESID 31 (E): N 124.470 124.470 115.604 8.866 RESID 31 (E): HA 4.260 4.260 4.190 0.070 RESID 31 (E): C 176.526 176.526 177.500 -0.974 RESID 31 (E): CA 56.706 56.706 58.175 -1.468 RESID 31 (E): CB 30.250 30.250 28.983 1.267 RESID 31 (E): H 8.502 8.502 8.530 -0.028 RESID 32 (E): N 122.145 122.145 117.887 4.258 RESID 32 (E): HA 4.233 4.233 4.289 -0.056 RESID 32 (E): C 176.172 176.172 176.911 -0.739 RESID 32 (E): CA 56.732 56.732 57.583 -0.851 RESID 32 (E): CB 30.643 30.643 30.291 0.352 RESID 32 (E): H 8.426 8.426 8.289 0.137 RESID 33 (N): N 119.562 119.562 117.623 1.939 RESID 33 (N): HA 4.708 4.708 4.791 -0.083 RESID 33 (N): C 174.983 174.983 174.006 0.977 RESID 33 (N): CA 53.360 53.360 52.370 0.990 RESID 33 (N): CB 38.994 38.994 39.304 -0.311 RESID 33 (N): H 8.503 8.503 8.039 0.464 RESID 34 (R): N 122.040 122.040 124.596 -2.556 RESID 34 (R): HA 4.411 4.411 4.345 0.066 RESID 34 (R): C 176.470 176.470 175.938 0.532 RESID 34 (R): CA 56.151 56.151 56.464 -0.313 RESID 34 (R): CB 30.891 30.891 29.214 1.677 RESID 34 (R): H 8.330 8.330 8.476 -0.146 RESID 35 (T): N 115.850 115.850 119.004 -3.154 RESID 35 (T): HA 4.329 4.329 4.455 -0.126 RESID 35 (T): C 174.429 174.429 174.916 -0.487 RESID 35 (T): CA 62.079 62.079 61.314 0.765 RESID 35 (T): CB 69.825 69.825 69.220 0.605 RESID 35 (T): H 8.283 8.283 8.130 0.153 RESID 36 (E): N 123.074 123.074 127.929 -4.855 RESID 36 (E): HA 4.311 4.311 4.445 -0.134 RESID 36 (E): C 175.641 175.641 175.840 -0.199 RESID 36 (E): CA 56.396 56.396 55.735 0.661 RESID 36 (E): CB 30.379 30.379 28.864 1.515 RESID 36 (E): H 8.402 8.402 8.730 -0.328 RESID 37 (A): N 126.190 126.190 129.810 -3.620 RESID 37 (A): HA 4.613 4.613 4.580 0.033 RESID 37 (A): C 175.419 175.419 175.746 -0.327 RESID 37 (A): CA 50.532 50.532 50.494 0.038 RESID 37 (A): CB 18.633 18.633 18.980 -0.347 RESID 37 (A): H 8.314 8.314 8.126 0.188 RESID 38 (P): HA 4.427 4.427 4.541 -0.114 RESID 38 (P): C 177.029 177.029 175.997 1.032 RESID 38 (P): CA 63.216 63.216 62.212 1.004 RESID 38 (P): CB 32.134 32.134 32.626 -0.492 RESID 39 (E): N 121.295 121.295 122.157 -0.862 RESID 39 (E): HA 4.301 4.301 4.408 -0.107 RESID 39 (E): C 177.079 177.079 177.102 -0.023 RESID 39 (E): CA 56.836 56.836 56.086 0.750 RESID 39 (E): CB 30.441 30.441 29.785 0.655 RESID 39 (E): H 8.640 8.640 8.495 0.145 RESID 40 (G): N 110.317 110.317 113.524 -3.207 RESID 40 (G): C 174.602 174.602 175.440 -0.838 RESID 40 (G): CA 45.485 45.485 44.713 0.772 RESID 40 (G): H 8.521 8.521 9.374 -0.853 RESID 41 (T): N 113.178 113.178 118.046 -4.868 RESID 41 (T): HA 4.385 4.385 3.898 0.487 RESID 41 (T): C 175.499 175.499 176.813 -1.314 RESID 41 (T): CA 62.273 62.273 66.041 -3.768 RESID 41 (T): CB 69.917 69.917 68.729 1.188 RESID 41 (T): H 8.268 8.268 8.490 -0.222 RESID 42 (E): N 123.140 123.140 122.333 0.807 RESID 42 (E): HA 4.371 4.371 4.094 0.277 RESID 42 (E): C 177.161 177.161 178.028 -0.867 RESID 42 (E): CA 57.492 57.492 59.221 -1.729 RESID 42 (E): CB 29.924 29.924 28.986 0.938 RESID 42 (E): H 8.847 8.847 8.789 0.058 RESID 43 (S): N 115.679 115.679 115.406 0.273 RESID 43 (S): HA 4.430 4.430 3.968 0.462 RESID 43 (S): C 175.673 175.673 176.538 -0.865 RESID 43 (S): CA 58.925 58.925 61.222 -2.297 RESID 43 (S): CB 63.710 63.710 62.749 0.961 RESID 43 (S): H 8.510 8.510 8.382 0.128 RESID 44 (E): N 123.102 123.102 120.560 2.542 RESID 44 (E): HA 3.992 3.992 3.946 0.046 RESID 44 (E): C 177.924 177.924 178.442 -0.518 RESID 44 (E): CA 59.074 59.074 58.953 0.121 RESID 44 (E): CB 29.413 29.413 29.411 0.002 RESID 44 (E): H 8.350 8.350 7.740 0.610 RESID 45 (A): N 120.958 120.958 122.573 -1.615 RESID 45 (A): HA 4.131 4.131 4.138 -0.007 RESID 45 (A): C 180.641 180.641 179.250 1.391 RESID 45 (A): CA 55.157 55.157 54.786 0.371 RESID 45 (A): CB 18.575 18.575 18.909 -0.334 RESID 45 (A): H 8.227 8.227 7.635 0.592 RESID 46 (V): N 118.867 118.867 119.421 -0.554 RESID 46 (V): HA 3.496 3.496 3.594 -0.098 RESID 46 (V): C 176.724 176.724 176.788 -0.064 RESID 46 (V): CA 66.189 66.189 65.213 0.976 RESID 46 (V): CB 31.811 31.811 31.125 0.686 RESID 46 (V): H 7.569 7.569 7.415 0.154 RESID 47 (K): N 117.922 117.922 119.740 -1.818 RESID 47 (K): HA 3.719 3.719 3.724 -0.005 RESID 47 (K): C 178.888 178.888 178.493 0.395 RESID 47 (K): CA 59.801 59.801 59.989 -0.188 RESID 47 (K): CB 32.514 32.514 31.944 0.570 RESID 47 (K): H 7.437 7.437 8.234 -0.797 RESID 48 (Q): N 116.490 116.490 118.553 -2.063 RESID 48 (Q): HA 3.712 3.712 4.022 -0.310 RESID 48 (Q): C 177.625 177.625 177.879 -0.254 RESID 48 (Q): CA 59.027 59.027 58.497 0.530 RESID 48 (Q): CB 28.103 28.103 28.714 -0.611 RESID 48 (Q): H 8.168 8.168 7.391 0.777 RESID 49 (A): N 120.362 120.362 123.811 -3.449 RESID 49 (A): HA 4.227 4.227 3.808 0.419 RESID 49 (A): C 179.807 179.807 179.495 0.312 RESID 49 (A): CA 54.930 54.930 55.202 -0.272 RESID 49 (A): CB 18.708 18.708 18.184 0.524 RESID 49 (A): H 7.789 7.789 8.070 -0.281 RESID 50 (L): N 120.591 120.591 118.273 2.318 RESID 50 (L): HA 4.151 4.151 3.997 0.154 RESID 50 (L): C 179.225 179.225 179.189 0.036 RESID 50 (L): CA 58.581 58.581 57.292 1.289 RESID 50 (L): CB 42.279 42.279 39.993 2.286 RESID 50 (L): H 8.491 8.491 8.573 -0.082 RESID 51 (R): N 118.934 118.934 120.592 -1.658 RESID 51 (R): HA 3.772 3.772 4.041 -0.269 RESID 51 (R): C 178.618 178.618 178.630 -0.012 RESID 51 (R): CA 60.954 60.954 59.889 1.065 RESID 51 (R): CB 30.888 30.888 30.001 0.887 RESID 51 (R): H 8.170 8.170 7.605 0.565 RESID 52 (E): N 116.532 116.532 118.408 -1.876 RESID 52 (E): HA 4.156 4.156 4.187 -0.031 RESID 52 (E): C 179.937 179.937 178.736 1.201 RESID 52 (E): CA 59.383 59.383 58.571 0.812 RESID 52 (E): CB 29.640 29.640 29.672 -0.033 RESID 52 (E): H 7.914 7.914 7.853 0.061 RESID 53 (A): N 123.226 123.226 122.711 0.515 RESID 53 (A): HA 4.473 4.473 3.749 0.724 RESID 53 (A): C 181.683 181.683 179.144 2.539 RESID 53 (A): CA 55.114 55.114 54.561 0.553 RESID 53 (A): CB 19.476 19.476 18.021 1.455 RESID 53 (A): H 8.902 8.902 8.261 0.641 RESID 54 (G): N 108.711 108.711 106.352 2.359 RESID 54 (G): C 175.330 175.330 175.856 -0.526 RESID 54 (G): CA 47.111 47.111 47.229 -0.118 RESID 54 (G): H 9.186 9.186 8.648 0.538 RESID 55 (D): N 122.891 122.891 121.175 1.716 RESID 55 (D): C 179.023 179.023 177.721 1.302 RESID 55 (D): CA 57.752 57.752 57.184 0.568 RESID 55 (D): CB 39.839 39.839 41.145 -1.306 RESID 55 (D): H 8.224 8.224 7.714 0.510 RESID 56 (E): N 120.753 120.753 120.495 0.258 RESID 56 (E): HA 4.180 4.180 4.077 0.103 RESID 56 (E): C 178.472 178.472 178.653 -0.181 RESID 56 (E): CA 59.600 59.600 59.195 0.405 RESID 56 (E): CB 29.782 29.782 29.876 -0.094 RESID 56 (E): H 8.282 8.282 7.569 0.713 RESID 57 (F): N 121.604 121.604 119.939 1.665 RESID 57 (F): HA 4.341 4.341 4.298 0.043 RESID 57 (F): C 177.008 177.008 177.714 -0.706 RESID 57 (F): CA 61.915 61.915 61.551 0.364 RESID 57 (F): CB 40.025 40.025 39.438 0.587 RESID 57 (F): H 8.671 8.671 8.709 -0.038 RESID 58 (E): N 116.765 116.765 120.137 -3.372 RESID 58 (E): HA 3.667 3.667 3.906 -0.239 RESID 58 (E): C 177.661 177.661 178.006 -0.345 RESID 58 (E): CA 58.795 58.795 59.016 -0.221 RESID 58 (E): CB 29.783 29.783 29.188 0.595 RESID 58 (E): H 8.136 8.136 7.959 0.177 RESID 59 (L): N 117.344 117.344 118.178 -0.834 RESID 59 (L): HA 4.201 4.201 4.218 -0.017 RESID 59 (L): C 178.953 178.953 178.600 0.353 RESID 59 (L): CA 56.973 56.973 56.709 0.264 RESID 59 (L): CB 42.976 42.976 42.463 0.513 RESID 59 (L): H 7.513 7.513 7.748 -0.235 RESID 60 (R): N 117.779 117.779 117.740 0.039 RESID 60 (R): HA 3.957 3.957 4.151 -0.194 RESID 60 (R): C 177.342 177.342 177.214 0.128 RESID 60 (R): CA 57.901 57.901 57.217 0.684 RESID 60 (R): CB 31.153 31.153 31.329 -0.176 RESID 60 (R): H 8.072 8.072 7.750 0.322 RESID 61 (Y): N 119.056 119.056 117.053 2.003 RESID 61 (Y): HA 4.744 4.744 4.694 0.050 RESID 61 (Y): C 175.214 175.214 175.316 -0.102 RESID 61 (Y): CA 56.294 56.294 55.556 0.738 RESID 61 (Y): CB 37.024 37.024 37.400 -0.376 RESID 61 (Y): H 8.050 8.050 7.896 0.154 RESID 62 (R): N 119.956 119.956 122.566 -2.610 RESID 62 (R): HA 4.058 4.058 4.003 0.055 RESID 62 (R): C 178.183 178.183 177.628 0.555 RESID 62 (R): CA 59.025 59.025 60.100 -1.075 RESID 62 (R): CB 30.139 30.139 30.060 0.079 RESID 62 (R): H 7.419 7.419 8.341 -0.922 RESID 63 (R): HA 4.222 4.222 4.160 0.062 RESID 63 (R): C 177.387 177.387 178.267 -0.880 RESID 63 (R): CA 57.730 57.730 58.937 -1.207 RESID 63 (R): CB 29.179 29.179 29.595 -0.415 RESID 64 (A): N 122.003 122.003 122.526 -0.523 RESID 64 (A): HA 4.100 4.100 4.290 -0.190 RESID 64 (A): C 179.975 179.975 179.616 0.359 RESID 64 (A): CA 54.579 54.579 54.761 -0.182 RESID 64 (A): CB 18.636 18.636 18.346 0.290 RESID 64 (A): H 7.868 7.868 7.606 0.262 RESID 65 (F): N 115.858 115.858 120.296 -4.438 RESID 65 (F): HA 4.800 4.800 4.665 0.135 RESID 65 (F): C 177.376 177.376 177.880 -0.504 RESID 65 (F): CA 58.222 58.222 61.860 -3.638 RESID 65 (F): CB 38.877 38.877 39.544 -0.667 RESID 65 (F): H 8.579 8.579 8.381 0.198 RESID 66 (S): N 116.942 116.942 114.760 2.182 RESID 66 (S): HA 4.223 4.223 4.265 -0.042 RESID 66 (S): C 176.472 176.472 176.544 -0.072 RESID 66 (S): CA 61.764 61.764 61.817 -0.053 RESID 66 (S): CB 63.012 63.012 62.646 0.366 RESID 66 (S): H 8.232 8.232 8.856 -0.624 RESID 67 (D): N 121.623 121.623 122.683 -1.060 RESID 67 (D): HA 4.487 4.487 4.494 -0.007 RESID 67 (D): C 178.404 178.404 178.416 -0.012 RESID 67 (D): CA 56.827 56.827 56.705 0.122 RESID 67 (D): CB 40.176 40.176 41.085 -0.909 RESID 67 (D): H 8.476 8.476 7.536 0.940 RESID 68 (L): N 121.200 121.200 118.924 2.276 RESID 68 (L): HA 4.104 4.104 3.875 0.229 RESID 68 (L): C 179.046 179.046 178.547 0.499 RESID 68 (L): CA 57.972 57.972 57.418 0.554 RESID 68 (L): CB 42.555 42.555 41.608 0.947 RESID 68 (L): H 7.889 7.889 8.557 -0.668 RESID 69 (T): N 110.282 110.282 110.887 -0.605 RESID 69 (T): HA 4.086 4.086 3.654 0.432 RESID 69 (T): C 177.457 177.457 176.221 1.236 RESID 69 (T): CA 65.839 65.839 65.678 0.161 RESID 69 (T): CB 68.442 68.442 67.961 0.481 RESID 69 (T): H 8.493 8.493 7.928 0.565 RESID 70 (S): N 116.582 116.582 116.459 0.123 RESID 70 (S): HA 4.330 4.330 4.289 0.041 RESID 70 (S): C 175.607 175.607 176.566 -0.959 RESID 70 (S): CA 60.676 60.676 60.981 -0.305 RESID 70 (S): CB 63.301 63.301 62.771 0.530 RESID 70 (S): H 7.754 7.754 7.545 0.209 RESID 71 (Q): N 119.129 119.129 121.630 -2.501 RESID 71 (Q): HA 4.108 4.108 4.194 -0.086 RESID 71 (Q): C 176.338 176.338 176.824 -0.486 RESID 71 (Q): CA 57.407 57.407 58.031 -0.624 RESID 71 (Q): CB 29.533 29.533 28.793 0.741 RESID 71 (Q): H 7.754 7.754 7.293 0.461 RESID 72 (L): N 118.804 118.804 118.105 0.699 RESID 72 (L): HA 4.312 4.312 4.244 0.068 RESID 72 (L): C 174.285 174.285 175.719 -1.434 RESID 72 (L): CA 55.437 55.437 53.006 2.431 RESID 72 (L): CB 43.888 43.888 41.605 2.284 RESID 72 (L): H 7.577 7.577 7.397 0.180 RESID 73 (H): HA 4.644 4.644 4.308 0.336 RESID 73 (H): C 174.452 174.452 175.317 -0.865 RESID 73 (H): CA 54.964 54.964 54.865 0.099 RESID 73 (H): CB 28.747 28.747 29.073 -0.326 RESID 74 (I): N 122.470 122.470 126.754 -4.284 RESID 74 (I): HA 4.207 4.207 4.032 0.175 RESID 74 (I): CA 61.962 61.962 60.772 1.190 RESID 74 (I): CB 38.952 38.952 38.004 0.948 RESID 74 (I): H 8.767 8.767 7.915 0.852 RESID 75 (T): N 120.535 120.535 126.341 -5.806 RESID 75 (T): HA 4.325 4.325 4.749 -0.424 RESID 75 (T): H 7.953 7.953 7.708 0.245 RESID 77 (G): CA 44.791 44.791 44.797 -0.006 RESID 78 (T): N 130.040 130.040 120.466 9.574 RESID 78 (T): HA 4.147 4.147 3.967 0.180 RESID 78 (T): H 8.795 8.795 8.158 0.637 RESID 79 (A): HA 4.827 4.827 4.394 0.433 RESID 79 (A): C 177.644 177.644 177.744 -0.100 RESID 79 (A): CA 51.117 51.117 50.888 0.229 RESID 79 (A): CB 21.518 21.518 20.228 1.290 RESID 80 (Y): N 121.374 121.374 121.159 0.215 RESID 80 (Y): HA 4.648 4.648 3.486 1.162 RESID 80 (Y): C 176.560 176.560 177.058 -0.498 RESID 80 (Y): CA 60.846 60.846 62.005 -1.159 RESID 80 (Y): CB 38.165 38.165 38.319 -0.154 RESID 80 (Y): H 8.858 8.858 8.868 -0.010 RESID 81 (Q): N 115.124 115.124 118.318 -3.194 RESID 81 (Q): HA 3.802 3.802 3.785 0.017 RESID 81 (Q): C 178.330 178.330 177.993 0.337 RESID 81 (Q): CA 59.911 59.911 59.287 0.624 RESID 81 (Q): CB 28.016 28.016 27.620 0.396 RESID 81 (Q): H 8.532 8.532 8.814 -0.282 RESID 82 (S): N 114.423 114.423 115.711 -1.288 RESID 82 (S): HA 4.253 4.253 4.078 0.175 RESID 82 (S): CA 62.089 62.089 60.816 1.272 RESID 82 (S): CB 63.338 63.338 62.980 0.358 RESID 82 (S): H 7.356 7.356 7.343 0.013 RESID 83 (F): HA 3.937 3.937 3.892 0.045 RESID 83 (F): C 175.136 175.136 176.464 -1.328 RESID 83 (F): CA 61.335 61.335 60.877 0.458 RESID 83 (F): CB 39.433 39.433 39.153 0.280 RESID 84 (E): N 119.917 119.917 118.421 1.496 RESID 84 (E): HA 3.331 3.331 3.632 -0.301 RESID 84 (E): C 177.012 177.012 178.160 -1.148 RESID 84 (E): CA 59.146 59.146 59.150 -0.004 RESID 84 (E): CB 30.460 30.460 29.179 1.281 RESID 84 (E): H 8.659 8.659 8.272 0.387 RESID 85 (Q): N 115.027 115.027 116.827 -1.800 RESID 85 (Q): HA 3.888 3.888 3.974 -0.086 RESID 85 (Q): C 178.571 178.571 177.728 0.843 RESID 85 (Q): CA 59.103 59.103 58.251 0.852 RESID 85 (Q): CB 28.586 28.586 27.679 0.907 RESID 85 (Q): H 7.592 7.592 7.471 0.121 RESID 86 (V): N 118.481 118.481 116.194 2.287 RESID 86 (V): HA 3.644 3.644 3.778 -0.134 RESID 86 (V): C 177.898 177.898 178.213 -0.315 RESID 86 (V): CA 66.100 66.100 64.713 1.387 RESID 86 (V): CB 31.799 31.799 31.645 0.154 RESID 86 (V): H 7.164 7.164 7.224 -0.060 RESID 87 (V): N 119.825 119.825 116.191 3.634 RESID 87 (V): HA 3.028 3.028 3.625 -0.597 RESID 87 (V): C 177.853 177.853 177.441 0.412 RESID 87 (V): CA 66.394 66.394 64.656 1.738 RESID 87 (V): CB 31.044 31.044 30.568 0.476 RESID 87 (V): H 7.980 7.980 7.432 0.548 RESID 88 (N): N 117.625 117.625 119.335 -1.710 RESID 88 (N): HA 4.283 4.283 4.462 -0.179 RESID 88 (N): C 178.987 178.987 176.900 2.087 RESID 88 (N): CA 55.449 55.449 55.421 0.028 RESID 88 (N): CB 37.329 37.329 38.373 -1.044 RESID 88 (N): H 8.437 8.437 8.305 0.132 RESID 89 (E): N 118.940 118.940 119.715 -0.775 RESID 89 (E): HA 4.001 4.001 4.032 -0.031 RESID 89 (E): C 179.305 179.305 178.749 0.556 RESID 89 (E): CA 59.016 59.016 58.937 0.079 RESID 89 (E): CB 29.120 29.120 29.502 -0.382 RESID 89 (E): H 7.377 7.377 7.939 -0.562 RESID 90 (L): N 120.797 120.797 119.448 1.349 RESID 90 (L): HA 3.821 3.821 3.943 -0.122 RESID 90 (L): C 178.249 178.249 178.494 -0.245 RESID 90 (L): CA 57.491 57.491 57.454 0.037 RESID 90 (L): CB 41.502 41.502 41.600 -0.098 RESID 90 (L): H 7.608 7.608 7.173 0.435 RESID 91 (F): N 113.366 113.366 118.845 -5.479 RESID 91 (F): HA 4.532 4.532 3.975 0.557 RESID 91 (F): C 176.475 176.475 177.655 -1.180 RESID 91 (F): CA 57.504 57.504 61.239 -3.735 RESID 91 (F): CB 39.470 39.470 39.094 0.376 RESID 91 (F): H 7.024 7.024 7.738 -0.714 RESID 92 (R): N 123.994 123.994 119.523 4.471 RESID 92 (R): HA 3.965 3.965 4.216 -0.251 RESID 92 (R): C 177.152 177.152 176.909 0.243 RESID 92 (R): CA 59.743 59.743 57.359 2.384 RESID 92 (R): CB 30.171 30.171 29.975 0.196 RESID 92 (R): H 7.237 7.237 7.921 -0.684 RESID 93 (D): N 116.866 116.866 117.451 -0.585 RESID 93 (D): HA 4.823 4.823 4.647 0.176 RESID 93 (D): C 175.589 175.589 175.637 -0.048 RESID 93 (D): CA 54.068 54.068 53.450 0.618 RESID 93 (D): CB 40.755 40.755 40.955 -0.200 RESID 93 (D): H 8.711 8.711 7.641 1.070 RESID 94 (G): N 108.978 108.978 107.604 1.374 RESID 94 (G): C 172.635 172.635 174.884 -2.249 RESID 94 (G): CA 43.818 43.818 44.559 -0.740 RESID 94 (G): H 7.582 7.582 7.329 0.253 RESID 95 (V): N 120.777 120.777 120.424 0.353 RESID 95 (V): HA 3.545 3.545 3.458 0.087 RESID 95 (V): C 174.452 174.452 173.775 0.677 RESID 95 (V): CA 62.875 62.875 63.383 -0.508 RESID 95 (V): CB 32.148 32.148 30.491 1.657 RESID 95 (V): H 8.293 8.293 7.422 0.871 RESID 96 (N): N 116.198 116.198 125.452 -9.254 RESID 96 (N): HA 4.070 4.070 4.761 -0.691 RESID 96 (N): C 175.243 175.243 176.354 -1.111 RESID 96 (N): CA 51.784 51.784 51.708 0.076 RESID 96 (N): CB 39.849 39.849 40.606 -0.757 RESID 96 (N): H 6.401 6.401 7.943 -1.542 RESID 97 (W): N 118.776 118.776 120.947 -2.171 RESID 97 (W): HA 4.588 4.588 4.493 0.095 RESID 97 (W): C 178.207 178.207 178.009 0.198 RESID 97 (W): CA 61.083 61.083 61.105 -0.022 RESID 97 (W): CB 30.676 30.676 29.440 1.236 RESID 97 (W): H 8.530 8.530 8.901 -0.371 RESID 98 (G): N 106.573 106.573 106.242 0.331 RESID 98 (G): C 177.485 177.485 176.113 1.372 RESID 98 (G): CA 47.505 47.505 46.149 1.356 RESID 98 (G): H 8.634 8.634 8.750 -0.116 RESID 99 (R): N 121.627 121.627 122.057 -0.430 RESID 99 (R): HA 3.999 3.999 4.116 -0.117 RESID 99 (R): C 177.693 177.693 178.539 -0.846 RESID 99 (R): CA 58.487 58.487 58.052 0.435 RESID 99 (R): CB 31.363 31.363 29.615 1.748 RESID 99 (R): H 8.214 8.214 8.051 0.163 RESID 100 (I): N 121.379 121.379 120.254 1.125 RESID 100 (I): HA 3.986 3.986 3.853 0.133 RESID 100 (I): C 178.143 178.143 177.715 0.428 RESID 100 (I): CA 67.148 67.148 64.827 2.321 RESID 100 (I): CB 37.099 37.099 37.600 -0.501 RESID 100 (I): H 7.810 7.810 7.238 0.572 RESID 101 (V): N 121.444 121.444 119.935 1.509 RESID 101 (V): HA 3.458 3.458 3.392 0.066 RESID 101 (V): C 177.752 177.752 177.947 -0.195 RESID 101 (V): CA 68.165 68.165 66.877 1.288 RESID 101 (V): CB 31.423 31.423 31.331 0.092 RESID 101 (V): H 8.378 8.378 7.572 0.806 RESID 102 (A): N 121.864 121.864 122.525 -0.661 RESID 102 (A): HA 3.174 3.174 3.113 0.061 RESID 102 (A): C 178.223 178.223 178.656 -0.433 RESID 102 (A): CA 55.256 55.256 54.400 0.856 RESID 102 (A): CB 18.631 18.631 17.242 1.389 RESID 102 (A): H 7.693 7.693 7.785 -0.092 RESID 103 (F): N 119.560 119.560 119.476 0.084 RESID 103 (F): HA 3.986 3.986 4.087 -0.101 RESID 103 (F): C 176.264 176.264 177.385 -1.121 RESID 103 (F): CA 60.811 60.811 61.226 -0.415 RESID 103 (F): CB 38.585 38.585 39.090 -0.505 RESID 103 (F): H 8.096 8.096 8.019 0.077 RESID 104 (F): N 120.694 120.694 117.742 2.952 RESID 104 (F): HA 3.347 3.347 4.108 -0.761 RESID 104 (F): C 177.604 177.604 177.831 -0.227 RESID 104 (F): CA 62.995 62.995 60.641 2.354 RESID 104 (F): CB 36.626 36.626 38.289 -1.663 RESID 104 (F): H 8.087 8.087 8.382 -0.295 RESID 105 (S): N 114.775 114.775 116.741 -1.966 RESID 105 (S): HA 4.444 4.444 4.490 -0.046 RESID 105 (S): C 177.605 177.605 177.016 0.589 RESID 105 (S): CA 63.767 63.767 62.534 1.233 RESID 105 (S): CB 63.409 63.409 62.943 0.466 RESID 105 (S): H 8.514 8.514 8.510 0.004 RESID 106 (F): N 124.632 124.632 121.887 2.745 RESID 106 (F): HA 4.071 4.071 4.330 -0.259 RESID 106 (F): C 176.639 176.639 178.288 -1.649 RESID 106 (F): CA 60.185 60.185 59.648 0.537 RESID 106 (F): CB 38.639 38.639 37.867 0.772 RESID 106 (F): H 9.146 9.146 8.535 0.611 RESID 107 (G): N 106.495 106.495 107.234 -0.739 RESID 107 (G): C 176.647 176.647 176.834 -0.187 RESID 107 (G): CA 47.998 47.998 47.286 0.712 RESID 107 (G): H 8.063 8.063 8.069 -0.006 RESID 108 (G): N 107.786 107.786 110.027 -2.241 RESID 108 (G): C 174.589 174.589 175.678 -1.089 RESID 108 (G): CA 47.931 47.931 46.884 1.047 RESID 108 (G): H 8.900 8.900 8.464 0.436 RESID 109 (A): N 124.959 124.959 124.916 0.043 RESID 109 (A): HA 4.216 4.216 4.357 -0.141 RESID 109 (A): C 181.113 181.113 179.779 1.334 RESID 109 (A): CA 55.098 55.098 54.838 0.260 RESID 109 (A): CB 18.418 18.418 18.489 -0.071 RESID 109 (A): H 8.343 8.343 7.735 0.608 RESID 110 (L): N 119.336 119.336 119.626 -0.290 RESID 110 (L): HA 4.017 4.017 4.119 -0.102 RESID 110 (L): C 180.100 180.100 179.466 0.634 RESID 110 (L): CA 57.400 57.400 58.339 -0.939 RESID 110 (L): CB 42.562 42.562 41.752 0.810 RESID 110 (L): H 8.296 8.296 8.700 -0.404 RESID 111 (C): N 119.466 119.466 117.157 2.309 RESID 111 (C): HA 3.818 3.818 4.005 -0.187 RESID 111 (C): C 175.954 175.954 176.809 -0.855 RESID 111 (C): CA 64.665 64.665 64.642 0.023 RESID 111 (C): CB 26.724 26.724 26.657 0.067 RESID 111 (C): H 8.207 8.207 8.716 -0.509 RESID 112 (V): N 119.086 119.086 120.136 -1.050 RESID 112 (V): HA 3.379 3.379 3.738 -0.359 RESID 112 (V): C 177.356 177.356 178.147 -0.791 RESID 112 (V): CA 67.316 67.316 66.565 0.751 RESID 112 (V): CB 31.944 31.944 31.427 0.517 RESID 112 (V): H 8.110 8.110 7.641 0.469 RESID 113 (E): N 119.448 119.448 119.807 -0.359 RESID 113 (E): HA 4.094 4.094 3.995 0.099 RESID 113 (E): C 178.264 178.264 179.139 -0.875 RESID 113 (E): CA 59.336 59.336 59.664 -0.328 RESID 113 (E): CB 29.326 29.326 28.810 0.516 RESID 113 (E): H 8.190 8.190 8.586 -0.396 RESID 114 (S): N 113.847 113.847 116.799 -2.952 RESID 114 (S): HA 3.886 3.886 4.177 -0.291 RESID 114 (S): C 175.485 175.485 176.151 -0.666 RESID 114 (S): CA 63.249 63.249 62.669 0.580 RESID 114 (S): CB 62.229 62.229 62.871 -0.642 RESID 114 (S): H 7.757 7.757 8.279 -0.522 RESID 115 (V): N 121.093 121.093 121.409 -0.316 RESID 115 (V): HA 3.201 3.201 3.456 -0.255 RESID 115 (V): C 179.471 179.471 178.183 1.288 RESID 115 (V): CA 66.746 66.746 65.826 0.920 RESID 115 (V): CB 31.412 31.412 30.735 0.676 RESID 115 (V): H 7.423 7.423 7.282 0.141 RESID 116 (D): N 123.023 123.023 121.031 1.992 RESID 116 (D): HA 4.398 4.398 4.424 -0.026 RESID 116 (D): C 178.029 178.029 177.815 0.214 RESID 116 (D): CA 57.471 57.471 56.690 0.781 RESID 116 (D): CB 41.004 41.004 40.933 0.071 RESID 116 (D): H 8.365 8.365 8.049 0.316 RESID 117 (K): N 116.212 116.212 118.034 -1.822 RESID 117 (K): HA 4.384 4.384 4.351 0.033 RESID 117 (K): C 175.049 175.049 175.617 -0.568 RESID 117 (K): CA 55.685 55.685 55.633 0.052 RESID 117 (K): CB 32.317 32.317 31.870 0.447 RESID 117 (K): H 7.698 7.698 7.710 -0.012 RESID 118 (E): N 114.271 114.271 114.360 -0.089 RESID 118 (E): HA 3.973 3.973 3.912 0.061 RESID 118 (E): C 176.065 176.065 175.751 0.314 RESID 118 (E): CA 57.766 57.766 57.671 0.095 RESID 118 (E): CB 26.540 26.540 27.365 -0.825 RESID 118 (E): H 7.959 7.959 8.081 -0.121 RESID 119 (M): N 119.260 119.260 118.482 0.778 RESID 119 (M): HA 4.822 4.822 4.661 0.161 RESID 119 (M): C 176.817 176.817 175.430 1.387 RESID 119 (M): CA 53.675 53.675 54.089 -0.414 RESID 119 (M): CB 31.867 31.867 31.314 0.553 RESID 119 (M): H 8.542 8.542 8.580 -0.038 RESID 120 (Q): N 119.766 119.766 119.773 -0.007 RESID 120 (Q): HA 3.489 3.489 3.772 -0.283 RESID 120 (Q): C 177.471 177.471 177.114 0.357 RESID 120 (Q): CA 60.166 60.166 58.275 1.891 RESID 120 (Q): CB 27.667 27.667 28.699 -1.032 RESID 120 (Q): H 8.796 8.796 8.091 0.706 RESID 121 (V): N 117.292 117.292 112.844 4.448 RESID 121 (V): HA 4.056 4.056 4.027 0.029 RESID 121 (V): C 175.676 175.676 176.366 -0.690 RESID 121 (V): CA 63.612 63.612 63.248 0.364 RESID 121 (V): CB 31.494 31.494 31.542 -0.048 RESID 121 (V): H 7.959 7.959 7.748 0.211 RESID 122 (L): N 117.436 117.436 120.682 -3.246 RESID 122 (L): HA 3.872 3.872 4.045 -0.173 RESID 122 (L): C 177.962 177.962 178.604 -0.642 RESID 122 (L): CA 55.528 55.528 57.353 -1.825 RESID 122 (L): CB 41.369 41.369 41.699 -0.330 RESID 122 (L): H 7.887 7.887 7.481 0.406 RESID 123 (V): N 120.028 120.028 119.444 0.584 RESID 123 (V): HA 3.379 3.379 3.594 -0.215 RESID 123 (V): C 177.040 177.040 177.137 -0.097 RESID 123 (V): CA 67.817 67.817 65.899 1.918 RESID 123 (V): CB 30.889 30.889 31.470 -0.581 RESID 123 (V): H 7.444 7.444 7.371 0.073 RESID 124 (S): N 111.168 111.168 112.756 -1.588 RESID 124 (S): HA 3.979 3.979 4.212 -0.233 RESID 124 (S): C 177.070 177.070 176.182 0.888 RESID 124 (S): CA 61.254 61.254 60.680 0.574 RESID 124 (S): CB 62.403 62.403 62.766 -0.363 RESID 124 (S): H 8.394 8.394 8.100 0.294 RESID 125 (R): N 123.526 123.526 121.327 2.199 RESID 125 (R): HA 3.710 3.710 3.708 0.002 RESID 125 (R): C 175.751 175.751 177.611 -1.860 RESID 125 (R): CA 58.738 58.738 58.420 0.318 RESID 125 (R): CB 29.845 29.845 29.462 0.383 RESID 125 (R): H 6.696 6.696 7.104 -0.408 RESID 126 (I): N 118.795 118.795 120.281 -1.486 RESID 126 (I): HA 2.855 2.855 3.177 -0.322 RESID 126 (I): C 177.974 177.974 177.148 0.826 RESID 126 (I): CA 64.959 64.959 65.056 -0.097 RESID 126 (I): CB 37.666 37.666 37.472 0.194 RESID 126 (I): H 8.124 8.124 7.922 0.202 RESID 127 (A): N 119.674 119.674 121.230 -1.556 RESID 127 (A): HA 3.902 3.902 3.853 0.049 RESID 127 (A): C 179.395 179.395 179.051 0.344 RESID 127 (A): CA 55.287 55.287 55.091 0.196 RESID 127 (A): CB 18.520 18.520 17.938 0.582 RESID 127 (A): H 7.711 7.711 7.583 0.128 RESID 128 (A): N 120.850 120.850 121.761 -0.911 RESID 128 (A): HA 4.173 4.173 4.052 0.121 RESID 128 (A): C 181.038 181.038 179.629 1.409 RESID 128 (A): CA 55.261 55.261 54.869 0.392 RESID 128 (A): CB 17.822 17.822 18.071 -0.249 RESID 128 (A): H 7.356 7.356 7.253 0.103 RESID 129 (W): N 121.648 121.648 118.781 2.867 RESID 129 (W): C 179.558 179.558 178.981 0.577 RESID 129 (W): CA 57.788 57.788 59.239 -1.451 RESID 129 (W): CB 28.918 28.918 28.183 0.735 RESID 129 (W): H 9.087 9.087 8.069 1.018 RESID 130 (M): N 117.535 117.535 118.483 -0.948 RESID 130 (M): HA 4.345 4.345 4.524 -0.179 RESID 130 (M): C 178.170 178.170 178.706 -0.536 RESID 130 (M): CA 60.179 60.179 59.754 0.425 RESID 130 (M): CB 34.928 34.928 32.207 2.721 RESID 130 (M): H 9.031 9.031 8.641 0.390 RESID 131 (A): N 120.973 120.973 121.623 -0.650 RESID 131 (A): HA 4.100 4.100 4.093 0.006 RESID 131 (A): C 176.249 176.249 179.717 -3.468 RESID 131 (A): CA 56.176 56.176 55.483 0.694 RESID 131 (A): CB 17.634 17.634 18.096 -0.462 RESID 131 (A): H 8.274 8.274 8.427 -0.153 RESID 132 (T): N 117.211 117.211 117.017 0.194 RESID 132 (T): HA 3.959 3.959 3.988 -0.029 RESID 132 (T): C 175.035 175.035 176.360 -1.325 RESID 132 (T): CA 67.312 67.312 67.060 0.252 RESID 132 (T): CB 69.177 69.177 68.522 0.655 RESID 132 (T): H 8.648 8.648 7.985 0.663 RESID 133 (Y): N 123.705 123.705 124.412 -0.707 RESID 133 (Y): HA 4.018 4.018 4.512 -0.494 RESID 133 (Y): C 179.551 179.551 178.108 1.443 RESID 133 (Y): CA 63.577 63.577 62.103 1.474 RESID 133 (Y): CB 39.312 39.312 38.787 0.525 RESID 133 (Y): H 8.964 8.964 8.648 0.316 RESID 134 (L): N 119.671 119.671 120.110 -0.439 RESID 134 (L): HA 3.832 3.832 4.042 -0.210 RESID 134 (L): C 178.321 178.321 178.650 -0.329 RESID 134 (L): CA 59.586 59.586 58.200 1.386 RESID 134 (L): CB 42.898 42.898 41.988 0.910 RESID 134 (L): H 8.853 8.853 8.935 -0.082 RESID 135 (N): N 117.661 117.661 117.152 0.509 RESID 135 (N): HA 4.353 4.353 4.649 -0.296 RESID 135 (N): C 176.407 176.407 176.879 -0.472 RESID 135 (N): CA 56.883 56.883 55.888 0.995 RESID 135 (N): CB 39.219 39.219 38.493 0.726 RESID 135 (N): H 8.455 8.455 8.263 0.192 RESID 136 (D): N 115.939 115.939 118.759 -2.820 RESID 136 (D): HA 4.335 4.335 4.509 -0.174 RESID 136 (D): C 177.798 177.798 177.447 0.351 RESID 136 (D): CA 56.501 56.501 56.368 0.133 RESID 136 (D): CB 40.861 40.861 41.260 -0.399 RESID 136 (D): H 8.580 8.580 8.379 0.201 RESID 137 (H): N 112.071 112.071 117.337 -5.266 RESID 137 (H): HA 4.552 4.552 4.383 0.169 RESID 137 (H): C 175.780 175.780 176.900 -1.120 RESID 137 (H): CA 56.529 56.529 58.446 -1.917 RESID 137 (H): CB 30.890 30.890 30.678 0.212 RESID 137 (H): H 8.202 8.202 7.679 0.523 RESID 138 (L): N 117.363 117.363 120.813 -3.450 RESID 138 (L): HA 4.550 4.550 4.261 0.289 RESID 138 (L): C 176.369 176.369 177.884 -1.515 RESID 138 (L): CA 55.696 55.696 56.804 -1.109 RESID 138 (L): CB 43.465 43.465 41.955 1.510 RESID 138 (L): H 7.306 7.306 8.153 -0.847 RESID 139 (E): N 121.917 121.917 120.410 1.507 RESID 139 (E): HA 4.351 4.351 4.051 0.300 RESID 139 (E): C 173.816 173.816 175.929 -2.113 RESID 139 (E): CA 60.529 60.529 61.283 -0.755 RESID 139 (E): CB 27.774 27.774 27.253 0.521 RESID 139 (E): H 8.706 8.706 8.697 0.009 RESID 140 (P): HA 4.234 4.234 4.238 -0.004 RESID 140 (P): C 179.159 179.159 178.727 0.432 RESID 140 (P): CA 66.582 66.582 65.702 0.880 RESID 140 (P): CB 30.747 30.747 31.411 -0.664 RESID 141 (W): N 118.367 118.367 119.923 -1.556 RESID 141 (W): HA 3.855 3.855 4.377 -0.522 RESID 141 (W): C 179.411 179.411 177.932 1.479 RESID 141 (W): CA 62.205 62.205 60.896 1.309 RESID 141 (W): CB 28.928 28.928 29.790 -0.862 RESID 141 (W): H 7.195 7.195 7.492 -0.297 RESID 142 (I): N 122.553 122.553 120.097 2.456 RESID 142 (I): HA 2.891 2.891 3.273 -0.382 RESID 142 (I): C 178.924 178.924 178.217 0.707 RESID 142 (I): CA 66.241 66.241 65.535 0.706 RESID 142 (I): CB 38.314 38.314 37.509 0.805 RESID 142 (I): H 8.511 8.511 8.668 -0.157 RESID 143 (Q): N 116.777 116.777 118.236 -1.459 RESID 143 (Q): HA 3.920 3.920 4.010 -0.090 RESID 143 (Q): C 179.455 179.455 178.454 1.001 RESID 143 (Q): CA 58.567 58.567 58.611 -0.044 RESID 143 (Q): CB 28.068 28.068 28.066 0.002 RESID 143 (Q): H 8.514 8.514 8.594 -0.080 RESID 144 (E): N 119.467 119.467 120.122 -0.655 RESID 144 (E): HA 4.084 4.084 4.065 0.019 RESID 144 (E): C 176.785 176.785 177.400 -0.615 RESID 144 (E): CA 57.902 57.902 58.377 -0.475 RESID 144 (E): CB 29.915 29.915 29.308 0.607 RESID 144 (E): H 7.646 7.646 7.862 -0.216 RESID 145 (N): N 116.904 116.904 115.941 0.963 RESID 145 (N): HA 4.454 4.454 4.689 -0.235 RESID 145 (N): C 173.890 173.890 175.076 -1.186 RESID 145 (N): CA 53.652 53.652 52.827 0.825 RESID 145 (N): CB 38.204 38.204 38.977 -0.773 RESID 145 (N): H 7.195 7.195 7.448 -0.253 RESID 146 (G): N 105.175 105.175 107.147 -1.972 RESID 146 (G): C 175.977 175.977 174.175 1.802 RESID 146 (G): CA 45.723 45.723 44.917 0.806 RESID 146 (G): H 7.438 7.438 8.187 -0.749 RESID 147 (G): N 108.769 108.769 108.124 0.645 RESID 147 (G): C 173.367 173.367 174.581 -1.214 RESID 147 (G): CA 44.532 44.532 44.434 0.098 RESID 147 (G): H 8.580 8.580 7.785 0.795 RESID 148 (W): N 118.433 118.433 121.803 -3.370 RESID 148 (W): HA 4.431 4.431 4.490 -0.059 RESID 148 (W): C 178.434 178.434 177.491 0.943 RESID 148 (W): CA 60.558 60.558 59.875 0.683 RESID 148 (W): CB 29.872 29.872 29.632 0.240 RESID 148 (W): H 8.715 8.715 8.711 0.004 RESID 149 (D): N 118.214 118.214 119.261 -1.047 RESID 149 (D): HA 4.446 4.446 4.279 0.167 RESID 149 (D): C 179.629 179.629 178.091 1.538 RESID 149 (D): CA 57.850 57.850 57.848 0.002 RESID 149 (D): CB 40.379 40.379 40.440 -0.061 RESID 149 (D): H 8.897 8.897 8.800 0.097 RESID 150 (T): N 117.183 117.183 115.891 1.292 RESID 150 (T): HA 4.010 4.010 3.885 0.125 RESID 150 (T): C 175.220 175.220 175.839 -0.619 RESID 150 (T): CA 66.376 66.376 66.252 0.124 RESID 150 (T): CB 68.344 68.344 68.393 -0.049 RESID 150 (T): H 7.632 7.632 7.520 0.112 RESID 151 (F): N 122.603 122.603 121.341 1.262 RESID 151 (F): HA 4.423 4.423 3.710 0.713 RESID 151 (F): C 176.703 176.703 176.932 -0.229 RESID 151 (F): CA 61.847 61.847 60.794 1.053 RESID 151 (F): CB 37.952 37.952 38.835 -0.883 RESID 151 (F): H 6.638 6.638 6.993 -0.355 RESID 152 (V): N 117.675 117.675 119.426 -1.751 RESID 152 (V): HA 3.065 3.065 3.405 -0.340 RESID 152 (V): C 178.313 178.313 177.745 0.568 RESID 152 (V): CA 66.780 66.780 66.739 0.041 RESID 152 (V): CB 31.889 31.889 31.570 0.319 RESID 152 (V): H 7.840 7.840 8.624 -0.784 RESID 153 (E): N 120.159 120.159 119.601 0.558 RESID 153 (E): HA 3.925 3.925 3.927 -0.002 RESID 153 (E): C 178.157 178.157 178.548 -0.391 RESID 153 (E): CA 59.292 59.292 59.131 0.161 RESID 153 (E): CB 29.569 29.569 29.577 -0.008 RESID 153 (E): H 7.484 7.484 7.838 -0.354 RESID 154 (L): N 117.518 117.518 118.315 -0.797 RESID 154 (L): HA 4.054 4.054 3.889 0.165 RESID 154 (L): C 178.563 178.563 179.061 -0.498 RESID 154 (L): CA 56.844 56.844 57.323 -0.479 RESID 154 (L): CB 43.739 43.739 42.105 1.634 RESID 154 (L): H 7.701 7.701 7.479 0.222 RESID 155 (Y): N 116.466 116.466 113.684 2.782 RESID 155 (Y): HA 4.227 4.227 4.405 -0.178 RESID 155 (Y): C 176.835 176.835 176.551 0.284 RESID 155 (Y): CA 59.639 59.639 58.339 1.300 RESID 155 (Y): CB 38.891 38.891 38.832 0.059 RESID 155 (Y): H 8.210 8.210 7.410 0.800 RESID 156 (G): N 108.677 108.677 107.333 1.344 RESID 156 (G): C 173.893 173.893 173.698 0.195 RESID 156 (G): CA 45.627 45.627 44.194 1.433 RESID 156 (G): H 8.125 8.125 7.580 0.545 RESID 157 (N): N 118.537 118.537 119.219 -0.682 RESID 157 (N): HA 4.640 4.640 4.316 0.324 RESID 157 (N): C 175.436 175.436 176.497 -1.061 RESID 157 (N): CA 53.482 53.482 56.204 -2.722 RESID 157 (N): CB 38.726 38.726 38.562 0.164 RESID 157 (N): H 8.429 8.429 8.445 -0.016 RESID 158 (N): N 119.251 119.251 117.660 1.591 RESID 158 (N): HA 4.634 4.634 4.579 0.055 RESID 158 (N): C 175.574 175.574 175.778 -0.204 RESID 158 (N): CA 53.845 53.845 55.100 -1.255 RESID 158 (N): CB 38.841 38.841 38.257 0.584 RESID 158 (N): H 8.444 8.444 8.342 0.102 RESID 159 (A): N 123.557 123.557 121.017 2.540 RESID 159 (A): HA 4.185 4.185 4.069 0.116 RESID 159 (A): C 178.451 178.451 179.229 -0.778 RESID 159 (A): CA 53.732 53.732 54.342 -0.610 RESID 159 (A): CB 18.793 18.793 18.537 0.256 RESID 159 (A): H 8.216 8.216 7.788 0.428 RESID 160 (A): N 121.918 121.918 119.878 2.040 RESID 160 (A): HA 4.236 4.236 4.112 0.124 RESID 160 (A): C 178.493 178.493 178.711 -0.218 RESID 160 (A): CA 53.131 53.131 53.856 -0.725 RESID 160 (A): CB 18.623 18.623 18.438 0.185 RESID 160 (A): H 8.159 8.159 8.526 -0.367 RESID 161 (A): N 122.552 122.552 120.998 1.554 RESID 161 (A): HA 4.160 4.160 4.100 0.060 RESID 161 (A): C 178.993 178.993 179.498 -0.505 RESID 161 (A): CA 53.807 53.807 54.342 -0.535 RESID 161 (A): CB 18.845 18.845 18.084 0.761 RESID 161 (A): H 8.054 8.054 7.941 0.113 RESID 162 (E): N 118.709 118.709 118.934 -0.225 RESID 162 (E): HA 4.175 4.175 4.007 0.168 RESID 162 (E): C 177.630 177.630 178.496 -0.866 RESID 162 (E): CA 57.788 57.788 59.005 -1.217 RESID 162 (E): CB 29.767 29.767 29.021 0.746 RESID 162 (E): H 8.330 8.330 7.981 0.349 RESID 163 (S): N 115.336 115.336 115.362 -0.026 RESID 163 (S): HA 4.378 4.378 4.494 -0.116 RESID 163 (S): C 175.241 175.241 174.930 0.311 RESID 163 (S): CA 59.419 59.419 58.925 0.494 RESID 163 (S): CB 63.456 63.456 63.242 0.214 RESID 163 (S): H 8.122 8.122 7.674 0.448 RESID 164 (R): N 121.905 121.905 119.684 2.221 RESID 164 (R): HA 4.328 4.328 4.501 -0.173 RESID 164 (R): C 176.812 176.812 176.809 0.003 RESID 164 (R): CA 56.772 56.772 55.911 0.861 RESID 164 (R): CB 30.508 30.508 30.334 0.174 RESID 164 (R): H 8.054 8.054 7.830 0.224 RESID 165 (K): N 121.165 121.165 120.215 0.950 RESID 165 (K): HA 4.247 4.247 4.126 0.121 RESID 165 (K): C 177.580 177.580 178.184 -0.604 RESID 165 (K): CA 57.272 57.272 59.467 -2.195 RESID 165 (K): CB 32.845 32.845 31.707 1.138 RESID 165 (K): H 8.111 8.111 7.402 0.709 RESID 166 (G): N 109.466 109.466 108.003 1.463 RESID 166 (G): C 174.696 174.696 176.362 -1.666 RESID 166 (G): CA 45.691 45.691 46.678 -0.987 RESID 166 (G): H 8.444 8.444 8.484 -0.040 RESID 167 (Q): N 119.704 119.704 119.862 -0.158 RESID 167 (Q): HA 4.342 4.342 4.002 0.340 RESID 167 (Q): C 176.093 176.093 177.878 -1.785 RESID 167 (Q): CA 56.161 56.161 58.270 -2.108 RESID 167 (Q): CB 29.403 29.403 27.905 1.498 RESID 167 (Q): H 8.143 8.143 8.348 -0.205 RESID 168 (E): N 121.765 121.765 121.474 0.291 RESID 168 (E): HA 4.224 4.224 3.921 0.303 RESID 168 (E): C 176.750 176.750 178.840 -2.090 RESID 168 (E): CA 57.344 57.344 59.846 -2.502 RESID 168 (E): CB 29.990 29.990 29.651 0.339 RESID 168 (E): H 8.526 8.526 7.899 0.627 RESID 169 (R): N 121.114 121.114 116.908 4.206 RESID 169 (R): HA 4.291 4.291 4.046 0.245 RESID 169 (R): C 177.587 177.587 178.330 -0.743 RESID 169 (R): CA 56.338 56.338 58.514 -2.176 RESID 169 (R): CB 30.516 30.516 29.984 0.532 RESID 169 (R): H 8.284 8.284 7.692 0.592 RESID 170 (L): N 122.853 122.853 120.940 1.913 RESID 170 (L): HA 4.399 4.399 4.238 0.161 RESID 170 (L): C 177.364 177.364 178.301 -0.937 RESID 170 (L): CA 55.290 55.290 56.993 -1.703 RESID 170 (L): CB 42.424 42.424 42.423 0.001 RESID 170 (L): H 8.181 8.181 7.631 0.550 RESID 171 (E): N 120.823 120.823 117.001 3.822 RESID 171 (E): C 176.255 176.255 177.248 -0.993 RESID 171 (E): CA 56.725 56.725 57.755 -1.030 RESID 171 (E): CB 30.289 30.289 29.977 0.312 RESID 171 (E): H 8.352 8.352 8.088 0.264 N HA C CA CB H RESID 3 (Q): ----- 0.254 1.446 -2.233 1.082 ----- RESID 4 (S): 3.543 0.026 -0.520 -1.706 0.955 0.308 RESID 5 (N): 0.853 0.116 -0.056 0.199 0.021 0.311 RESID 6 (R): -1.406 -0.098 -0.742 0.076 -0.476 0.334 RESID 7 (E): -1.973 -0.078 0.211 -0.134 0.305 0.261 RESID 8 (L): 0.530 -0.112 -1.006 0.379 0.472 0.309 RESID 9 (V): -1.729 0.095 -1.081 1.943 1.735 0.028 RESID 10 (V): -2.769 -0.234 0.660 0.279 1.022 0.126 RESID 11 (D): 1.183 -0.161 -1.370 1.387 2.507 -0.125 RESID 12 (F): -0.648 -0.219 0.821 1.686 0.664 0.642 RESID 13 (L): -3.054 0.106 0.428 0.054 0.525 0.032 RESID 14 (S): -0.288 -0.035 0.423 0.895 -0.511 0.203 RESID 15 (Y): 1.683 0.261 0.806 -1.582 -0.285 0.147 RESID 16 (K): 0.504 -0.163 1.127 -0.847 -2.043 0.416 RESID 17 (L): -1.430 -0.029 1.309 0.492 -0.733 0.373 RESID 18 (S): 2.604 0.321 1.364 0.829 -0.385 -0.097 RESID 19 (Q): 2.066 -0.001 0.207 0.421 0.163 0.174 RESID 20 (K): -0.326 0.233 -0.357 -1.375 0.508 -0.116 RESID 21 (G): -1.685 ----- -0.218 -0.239 ----- 0.024 RESID 22 (Y): 0.582 0.175 0.312 0.392 0.428 -0.204 RESID 23 (S): -1.249 0.045 -0.824 1.169 0.612 -0.106 RESID 24 (W): -2.389 -0.329 0.247 -0.651 0.986 -0.485 RESID 25 (S): -2.026 0.040 -1.505 -1.244 0.445 -0.039 RESID 26 (Q): -1.800 -0.065 -0.397 -0.133 0.711 0.073 RESID 27 (F): 1.531 0.092 0.277 -0.475 1.089 0.129 RESID 28 (S): -0.459 -0.249 0.046 0.608 -1.208 0.182 RESID 29 (D): -0.044 -0.075 -0.540 -0.288 0.648 -0.228 RESID 30 (V): -6.350 0.415 -0.441 -3.583 0.786 0.064 RESID 31 (E): 8.866 0.070 -0.974 -1.468 1.267 -0.028 RESID 32 (E): 4.258 -0.056 -0.739 -0.851 0.352 0.137 RESID 33 (N): 1.939 -0.083 0.977 0.990 -0.311 0.464 RESID 34 (R): -2.556 0.066 0.532 -0.313 1.677 -0.146 RESID 35 (T): -3.154 -0.126 -0.487 0.765 0.605 0.153 RESID 36 (E): -4.855 -0.134 -0.199 0.661 1.515 -0.328 RESID 37 (A): -3.620 0.033 -0.327 0.038 -0.347 0.188 RESID 38 (P): ----- -0.114 1.032 1.004 -0.492 ----- RESID 39 (E): -0.862 -0.107 -0.023 0.750 0.655 0.145 RESID 40 (G): -3.207 ----- -0.838 0.772 ----- -0.853 RESID 41 (T): -4.868 0.487 -1.314 -3.768 1.188 -0.222 RESID 42 (E): 0.807 0.277 -0.867 -1.729 0.938 0.058 RESID 43 (S): 0.273 0.462 -0.865 -2.297 0.961 0.128 RESID 44 (E): 2.542 0.046 -0.518 0.121 0.002 0.610 RESID 45 (A): -1.615 -0.007 1.391 0.371 -0.334 0.592 RESID 46 (V): -0.554 -0.098 -0.064 0.976 0.686 0.154 RESID 47 (K): -1.818 -0.005 0.395 -0.188 0.570 -0.797 RESID 48 (Q): -2.063 -0.310 -0.254 0.530 -0.611 0.777 RESID 49 (A): -3.449 0.419 0.312 -0.272 0.524 -0.281 RESID 50 (L): 2.318 0.154 0.036 1.289 2.286 -0.082 RESID 51 (R): -1.658 -0.269 -0.012 1.065 0.887 0.565 RESID 52 (E): -1.876 -0.031 1.201 0.812 -0.033 0.061 RESID 53 (A): 0.515 0.724 2.539 0.553 1.455 0.641 RESID 54 (G): 2.359 ----- -0.526 -0.118 ----- 0.538 RESID 55 (D): 1.716 ----- 1.302 0.568 -1.306 0.510 RESID 56 (E): 0.258 0.103 -0.181 0.405 -0.094 0.713 RESID 57 (F): 1.665 0.043 -0.706 0.364 0.587 -0.038 RESID 58 (E): -3.372 -0.239 -0.345 -0.221 0.595 0.177 RESID 59 (L): -0.834 -0.017 0.353 0.264 0.513 -0.235 RESID 60 (R): 0.039 -0.194 0.128 0.684 -0.176 0.322 RESID 61 (Y): 2.003 0.050 -0.102 0.738 -0.376 0.154 RESID 62 (R): -2.610 0.055 0.555 -1.075 0.079 -0.922 RESID 63 (R): ----- 0.062 -0.880 -1.207 -0.415 ----- RESID 64 (A): -0.523 -0.190 0.359 -0.182 0.290 0.262 RESID 65 (F): -4.438 0.135 -0.504 -3.638 -0.667 0.198 RESID 66 (S): 2.182 -0.042 -0.072 -0.053 0.366 -0.624 RESID 67 (D): -1.060 -0.007 -0.012 0.122 -0.909 0.940 RESID 68 (L): 2.276 0.229 0.499 0.554 0.947 -0.668 RESID 69 (T): -0.605 0.432 1.236 0.161 0.481 0.565 RESID 70 (S): 0.123 0.041 -0.959 -0.305 0.530 0.209 RESID 71 (Q): -2.501 -0.086 -0.486 -0.624 0.741 0.461 RESID 72 (L): 0.699 0.068 -1.434 2.431 2.284 0.180 RESID 73 (H): ----- 0.336 -0.865 0.099 -0.326 ----- RESID 74 (I): -4.284 0.175 ----- 1.190 0.948 0.852 RESID 75 (T): -5.806 -0.424 ----- ----- ----- 0.245 RESID 77 (G): ----- ----- ----- -0.006 ----- ----- RESID 78 (T): 9.574 0.180 ----- ----- ----- 0.637 RESID 79 (A): ----- 0.433 -0.100 0.229 1.290 ----- RESID 80 (Y): 0.215 1.162 -0.498 -1.159 -0.154 -0.010 RESID 81 (Q): -3.194 0.017 0.337 0.624 0.396 -0.282 RESID 82 (S): -1.288 0.175 ----- 1.272 0.358 0.013 RESID 83 (F): ----- 0.045 -1.328 0.458 0.280 ----- RESID 84 (E): 1.496 -0.301 -1.148 -0.004 1.281 0.387 RESID 85 (Q): -1.800 -0.086 0.843 0.852 0.907 0.121 RESID 86 (V): 2.287 -0.134 -0.315 1.387 0.154 -0.060 RESID 87 (V): 3.634 -0.597 0.412 1.738 0.476 0.548 RESID 88 (N): -1.710 -0.179 2.087 0.028 -1.044 0.132 RESID 89 (E): -0.775 -0.031 0.556 0.079 -0.382 -0.562 RESID 90 (L): 1.349 -0.122 -0.245 0.037 -0.098 0.435 RESID 91 (F): -5.479 0.557 -1.180 -3.735 0.376 -0.714 RESID 92 (R): 4.471 -0.251 0.243 2.384 0.196 -0.684 RESID 93 (D): -0.585 0.176 -0.048 0.618 -0.200 1.070 RESID 94 (G): 1.374 ----- -2.249 -0.740 ----- 0.253 RESID 95 (V): 0.353 0.087 0.677 -0.508 1.657 0.871 RESID 96 (N): -9.254 -0.691 -1.111 0.076 -0.757 -1.542 RESID 97 (W): -2.171 0.095 0.198 -0.022 1.236 -0.371 RESID 98 (G): 0.331 ----- 1.372 1.356 ----- -0.116 RESID 99 (R): -0.430 -0.117 -0.846 0.435 1.748 0.163 RESID 100 (I): 1.125 0.133 0.428 2.321 -0.501 0.572 RESID 101 (V): 1.509 0.066 -0.195 1.288 0.092 0.806 RESID 102 (A): -0.661 0.061 -0.433 0.856 1.389 -0.092 RESID 103 (F): 0.084 -0.101 -1.121 -0.415 -0.505 0.077 RESID 104 (F): 2.952 -0.761 -0.227 2.354 -1.663 -0.295 RESID 105 (S): -1.966 -0.046 0.589 1.233 0.466 0.004 RESID 106 (F): 2.745 -0.259 -1.649 0.537 0.772 0.611 RESID 107 (G): -0.739 ----- -0.187 0.712 ----- -0.006 RESID 108 (G): -2.241 ----- -1.089 1.047 ----- 0.436 RESID 109 (A): 0.043 -0.141 1.334 0.260 -0.071 0.608 RESID 110 (L): -0.290 -0.102 0.634 -0.939 0.810 -0.404 RESID 111 (C): 2.309 -0.187 -0.855 0.023 0.067 -0.509 RESID 112 (V): -1.050 -0.359 -0.791 0.751 0.517 0.469 RESID 113 (E): -0.359 0.099 -0.875 -0.328 0.516 -0.396 RESID 114 (S): -2.952 -0.291 -0.666 0.580 -0.642 -0.522 RESID 115 (V): -0.316 -0.255 1.288 0.920 0.676 0.141 RESID 116 (D): 1.992 -0.026 0.214 0.781 0.071 0.316 RESID 117 (K): -1.822 0.033 -0.568 0.052 0.447 -0.012 RESID 118 (E): -0.089 0.061 0.314 0.095 -0.825 -0.121 RESID 119 (M): 0.778 0.161 1.387 -0.414 0.553 -0.038 RESID 120 (Q): -0.007 -0.283 0.357 1.891 -1.032 0.706 RESID 121 (V): 4.448 0.029 -0.690 0.364 -0.048 0.211 RESID 122 (L): -3.246 -0.173 -0.642 -1.825 -0.330 0.406 RESID 123 (V): 0.584 -0.215 -0.097 1.918 -0.581 0.073 RESID 124 (S): -1.588 -0.233 0.888 0.574 -0.363 0.294 RESID 125 (R): 2.199 0.002 -1.860 0.318 0.383 -0.408 RESID 126 (I): -1.486 -0.322 0.826 -0.097 0.194 0.202 RESID 127 (A): -1.556 0.049 0.344 0.196 0.582 0.128 RESID 128 (A): -0.911 0.121 1.409 0.392 -0.249 0.103 RESID 129 (W): 2.867 ----- 0.577 -1.451 0.735 1.018 RESID 130 (M): -0.948 -0.179 -0.536 0.425 2.721 0.390 RESID 131 (A): -0.650 0.006 -3.468 0.694 -0.462 -0.153 RESID 132 (T): 0.194 -0.029 -1.325 0.252 0.655 0.663 RESID 133 (Y): -0.707 -0.494 1.443 1.474 0.525 0.316 RESID 134 (L): -0.439 -0.210 -0.329 1.386 0.910 -0.082 RESID 135 (N): 0.509 -0.296 -0.472 0.995 0.726 0.192 RESID 136 (D): -2.820 -0.174 0.351 0.133 -0.399 0.201 RESID 137 (H): -5.266 0.169 -1.120 -1.917 0.212 0.523 RESID 138 (L): -3.450 0.289 -1.515 -1.109 1.510 -0.847 RESID 139 (E): 1.507 0.300 -2.113 -0.755 0.521 0.009 RESID 140 (P): ----- -0.004 0.432 0.880 -0.664 ----- RESID 141 (W): -1.556 -0.522 1.479 1.309 -0.862 -0.297 RESID 142 (I): 2.456 -0.382 0.707 0.706 0.805 -0.157 RESID 143 (Q): -1.459 -0.090 1.001 -0.044 0.002 -0.080 RESID 144 (E): -0.655 0.019 -0.615 -0.475 0.607 -0.216 RESID 145 (N): 0.963 -0.235 -1.186 0.825 -0.773 -0.253 RESID 146 (G): -1.972 ----- 1.802 0.806 ----- -0.749 RESID 147 (G): 0.645 ----- -1.214 0.098 ----- 0.795 RESID 148 (W): -3.370 -0.059 0.943 0.683 0.240 0.004 RESID 149 (D): -1.047 0.167 1.538 0.002 -0.061 0.097 RESID 150 (T): 1.292 0.125 -0.619 0.124 -0.049 0.112 RESID 151 (F): 1.262 0.713 -0.229 1.053 -0.883 -0.355 RESID 152 (V): -1.751 -0.340 0.568 0.041 0.319 -0.784 RESID 153 (E): 0.558 -0.002 -0.391 0.161 -0.008 -0.354 RESID 154 (L): -0.797 0.165 -0.498 -0.479 1.634 0.222 RESID 155 (Y): 2.782 -0.178 0.284 1.300 0.059 0.800 RESID 156 (G): 1.344 ----- 0.195 1.433 ----- 0.545 RESID 157 (N): -0.682 0.324 -1.061 -2.722 0.164 -0.016 RESID 158 (N): 1.591 0.055 -0.204 -1.255 0.584 0.102 RESID 159 (A): 2.540 0.116 -0.778 -0.610 0.256 0.428 RESID 160 (A): 2.040 0.124 -0.218 -0.725 0.185 -0.367 RESID 161 (A): 1.554 0.060 -0.505 -0.535 0.761 0.113 RESID 162 (E): -0.225 0.168 -0.866 -1.217 0.746 0.349 RESID 163 (S): -0.026 -0.116 0.311 0.494 0.214 0.448 RESID 164 (R): 2.221 -0.173 0.003 0.861 0.174 0.224 RESID 165 (K): 0.950 0.121 -0.604 -2.195 1.138 0.709 RESID 166 (G): 1.463 ----- -1.666 -0.987 ----- -0.040 RESID 167 (Q): -0.158 0.340 -1.785 -2.108 1.498 -0.205 RESID 168 (E): 0.291 0.303 -2.090 -2.502 0.339 0.627 RESID 169 (R): 4.206 0.245 -0.743 -2.176 0.532 0.592 RESID 170 (L): 1.913 0.161 -0.937 -1.703 0.001 0.550 RESID 171 (E): 3.822 ----- -0.993 -1.030 0.312 0.264 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 161 Average Difference: 0.191 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 178 Average Difference: -0.028 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 163 Average Difference: 0.134 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 167 Average Difference: -0.038 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 155 Average Difference: -0.341 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 161 Average Difference: -0.104 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 117.304 4.959 RESID 2 (S): HA 4.270 4.270 4.507 -0.237 RESID 2 (S): CA 59.961 59.961 61.246 -1.285 RESID 2 (S): CB 64.958 64.958 62.637 2.321 RESID 2 (S): H 7.955 7.955 8.597 -0.642 RESID 3 (Q): HA 4.387 4.387 4.161 0.226 RESID 3 (Q): C 179.078 179.078 177.909 1.169 RESID 3 (Q): CA 56.616 56.616 58.766 -2.150 RESID 3 (Q): CB 29.224 29.224 28.460 0.764 RESID 4 (S): N 117.102 117.102 114.602 2.500 RESID 4 (S): HA 4.465 4.465 4.242 0.223 RESID 4 (S): C 175.930 175.930 176.370 -0.440 RESID 4 (S): CA 58.994 58.994 60.905 -1.911 RESID 4 (S): CB 63.490 63.490 61.854 1.636 RESID 4 (S): H 8.647 8.647 8.605 0.042 RESID 5 (N): N 122.476 122.476 121.648 0.828 RESID 5 (N): HA 4.744 4.744 4.588 0.156 RESID 5 (N): C 177.378 177.378 177.714 -0.336 RESID 5 (N): CA 56.150 56.150 56.221 -0.071 RESID 5 (N): CB 38.363 38.363 38.209 0.154 RESID 5 (N): H 8.603 8.603 8.178 0.425 RESID 6 (R): N 120.024 120.024 120.614 -0.590 RESID 6 (R): HA 3.927 3.927 4.194 -0.267 RESID 6 (R): C 177.331 177.331 177.860 -0.529 RESID 6 (R): CA 59.861 59.861 59.163 0.698 RESID 6 (R): CB 29.756 29.756 30.444 -0.688 RESID 6 (R): H 8.252 8.252 7.817 0.435 RESID 7 (E): N 117.799 117.799 120.349 -2.550 RESID 7 (E): HA 3.907 3.907 4.094 -0.187 RESID 7 (E): C 179.388 179.388 179.262 0.126 RESID 7 (E): CA 59.380 59.380 59.062 0.318 RESID 7 (E): CB 29.624 29.624 29.068 0.556 RESID 7 (E): H 7.953 7.953 7.670 0.283 RESID 8 (L): N 119.794 119.794 119.229 0.565 RESID 8 (L): HA 3.875 3.875 3.983 -0.108 RESID 8 (L): C 178.368 178.368 179.232 -0.864 RESID 8 (L): CA 58.116 58.116 57.710 0.406 RESID 8 (L): CB 41.926 41.926 41.468 0.458 RESID 8 (L): H 7.726 7.726 8.351 -0.625 RESID 9 (V): N 117.818 117.818 118.910 -1.092 RESID 9 (V): HA 3.678 3.678 3.687 -0.009 RESID 9 (V): C 177.085 177.085 178.106 -1.021 RESID 9 (V): CA 67.766 67.766 65.615 2.151 RESID 9 (V): CB 32.429 32.429 30.884 1.546 RESID 9 (V): H 7.765 7.765 7.247 0.518 RESID 10 (V): N 117.317 117.317 121.312 -3.995 RESID 10 (V): HA 2.926 2.926 3.267 -0.341 RESID 10 (V): C 178.588 178.588 178.196 0.392 RESID 10 (V): CA 67.029 67.029 67.261 -0.232 RESID 10 (V): CB 31.401 31.401 31.422 -0.021 RESID 10 (V): H 8.333 8.333 8.622 -0.289 RESID 11 (D): N 120.859 120.859 118.307 2.552 RESID 11 (D): HA 4.083 4.083 4.331 -0.248 RESID 11 (D): C 177.495 177.495 177.277 0.218 RESID 11 (D): CA 58.947 58.947 56.302 2.645 RESID 11 (D): CB 43.345 43.345 41.052 2.293 RESID 11 (D): H 8.070 8.070 8.369 -0.299 RESID 12 (F): N 120.293 120.293 118.910 1.383 RESID 12 (F): HA 3.953 3.953 4.286 -0.333 RESID 12 (F): C 178.083 178.083 176.607 1.476 RESID 12 (F): CA 63.221 63.221 60.554 2.667 RESID 12 (F): CB 40.134 40.134 40.189 -0.055 RESID 12 (F): H 8.327 8.327 7.468 0.859 RESID 13 (L): N 116.845 116.845 120.339 -3.494 RESID 13 (L): HA 3.990 3.990 3.872 0.118 RESID 13 (L): C 179.454 179.454 179.071 0.383 RESID 13 (L): CA 58.291 58.291 57.931 0.360 RESID 13 (L): CB 41.739 41.739 41.579 0.160 RESID 13 (L): H 8.907 8.907 8.663 0.244 RESID 14 (S): N 114.306 114.306 114.160 0.146 RESID 14 (S): HA 4.257 4.257 4.111 0.146 RESID 14 (S): C 177.281 177.281 176.453 0.828 RESID 14 (S): CA 62.641 62.641 61.553 1.088 RESID 14 (S): CB 62.594 62.594 62.753 -0.159 RESID 14 (S): H 8.503 8.503 8.255 0.248 RESID 15 (Y): N 124.988 124.988 123.345 1.643 RESID 15 (Y): HA 4.388 4.388 4.133 0.255 RESID 15 (Y): C 178.247 178.247 177.065 1.182 RESID 15 (Y): CA 60.311 60.311 61.915 -1.604 RESID 15 (Y): CB 37.990 37.990 38.311 -0.321 RESID 15 (Y): H 8.252 8.252 7.483 0.769 RESID 16 (K): N 120.256 120.256 118.805 1.451 RESID 16 (K): HA 3.829 3.829 4.018 -0.189 RESID 16 (K): C 180.272 180.272 178.832 1.440 RESID 16 (K): CA 57.063 57.063 58.461 -1.398 RESID 16 (K): CB 29.849 29.849 32.588 -2.739 RESID 16 (K): H 8.331 8.331 7.510 0.821 RESID 17 (L): N 118.564 118.564 120.699 -2.135 RESID 17 (L): HA 4.075 4.075 4.076 -0.001 RESID 17 (L): C 179.917 179.917 178.527 1.390 RESID 17 (L): CA 58.693 58.693 58.433 0.260 RESID 17 (L): CB 41.178 41.178 41.870 -0.692 RESID 17 (L): H 8.726 8.726 8.640 0.086 RESID 18 (S): N 117.861 117.861 113.873 3.988 RESID 18 (S): HA 4.696 4.696 4.253 0.443 RESID 18 (S): C 178.612 178.612 176.116 2.496 RESID 18 (S): CA 61.783 61.783 60.984 0.799 RESID 18 (S): CB 62.613 62.613 63.143 -0.530 RESID 18 (S): H 8.394 8.394 8.012 0.382 RESID 19 (Q): N 122.899 122.899 119.615 3.284 RESID 19 (Q): HA 4.017 4.017 4.040 -0.023 RESID 19 (Q): C 177.237 177.237 177.551 -0.314 RESID 19 (Q): CA 58.536 58.536 58.042 0.494 RESID 19 (Q): CB 28.795 28.795 28.738 0.057 RESID 19 (Q): H 7.691 7.691 7.371 0.320 RESID 20 (K): N 116.425 116.425 116.593 -0.168 RESID 20 (K): HA 4.425 4.425 4.232 0.193 RESID 20 (K): C 175.581 175.581 176.114 -0.533 RESID 20 (K): CA 54.032 54.032 55.736 -1.704 RESID 20 (K): CB 32.659 32.659 32.394 0.265 RESID 20 (K): H 7.268 7.268 7.622 -0.354 RESID 21 (G): N 105.593 105.593 107.186 -1.593 RESID 21 (G): C 174.012 174.012 174.075 -0.063 RESID 21 (G): CA 45.316 45.316 45.254 0.062 RESID 21 (G): H 7.620 7.620 7.498 0.122 RESID 22 (Y): N 119.884 119.884 119.827 0.057 RESID 22 (Y): HA 5.047 5.047 4.816 0.231 RESID 22 (Y): C 175.024 175.024 174.938 0.086 RESID 22 (Y): CA 55.645 55.645 55.657 -0.012 RESID 22 (Y): CB 40.969 40.969 40.517 0.452 RESID 22 (Y): H 7.892 7.892 8.190 -0.298 RESID 23 (S): N 115.410 115.410 119.149 -3.739 RESID 23 (S): HA 4.863 4.863 4.671 0.192 RESID 23 (S): C 174.483 174.483 174.924 -0.441 RESID 23 (S): CA 56.776 56.776 57.535 -0.758 RESID 23 (S): CB 64.778 64.778 63.721 1.057 RESID 23 (S): H 8.561 8.561 8.873 -0.312 RESID 24 (W): N 127.533 127.533 128.700 -1.167 RESID 24 (W): HA 4.346 4.346 4.408 -0.062 RESID 24 (W): C 176.876 176.876 176.277 0.599 RESID 24 (W): CA 60.051 60.051 59.982 0.069 RESID 24 (W): CB 30.824 30.824 29.735 1.089 RESID 24 (W): H 9.026 9.026 9.238 -0.212 RESID 25 (S): N 112.236 112.236 112.938 -0.702 RESID 25 (S): HA 4.104 4.104 3.971 0.133 RESID 25 (S): C 175.164 175.164 175.001 0.163 RESID 25 (S): CA 60.033 60.033 60.544 -0.510 RESID 25 (S): CB 62.931 62.931 62.312 0.619 RESID 25 (S): H 8.236 8.236 8.048 0.188 RESID 26 (Q): N 119.530 119.530 118.964 0.566 RESID 26 (Q): HA 3.895 3.895 3.993 -0.098 RESID 26 (Q): C 176.075 176.075 176.824 -0.749 RESID 26 (Q): CA 56.959 56.959 57.428 -0.469 RESID 26 (Q): CB 28.764 28.764 28.753 0.011 RESID 26 (Q): H 7.467 7.467 7.049 0.418 RESID 27 (F): N 116.668 116.668 117.001 -0.333 RESID 27 (F): HA 4.594 4.594 4.419 0.175 RESID 27 (F): C 175.107 175.107 176.125 -1.018 RESID 27 (F): CA 56.629 56.629 57.845 -1.216 RESID 27 (F): CB 39.909 39.909 39.511 0.398 RESID 27 (F): H 7.343 7.343 7.013 0.330 RESID 28 (S): N 114.121 114.121 115.615 -1.494 RESID 28 (S): HA 4.151 4.151 4.269 -0.118 RESID 28 (S): C 173.703 173.703 173.566 0.137 RESID 28 (S): CA 57.662 57.662 57.328 0.334 RESID 28 (S): CB 63.931 63.931 64.150 -0.219 RESID 28 (S): H 7.336 7.336 7.366 -0.030 RESID 29 (D): N 122.733 122.733 128.484 -5.751 RESID 29 (D): HA 4.601 4.601 4.614 -0.013 RESID 29 (D): C 176.320 176.320 176.976 -0.656 RESID 29 (D): CA 54.194 54.194 54.294 -0.100 RESID 29 (D): CB 41.145 41.145 40.929 0.216 RESID 29 (D): H 8.370 8.370 8.590 -0.220 RESID 30 (V): N 119.197 119.197 124.392 -5.195 RESID 30 (V): HA 4.096 4.096 3.656 0.440 RESID 30 (V): C 176.232 176.232 177.235 -1.003 RESID 30 (V): CA 62.417 62.417 66.041 -3.624 RESID 30 (V): CB 33.024 33.024 31.970 1.054 RESID 30 (V): H 7.968 7.968 8.212 -0.244 RESID 31 (E): N 124.470 124.470 116.869 7.601 RESID 31 (E): HA 4.260 4.260 4.224 0.036 RESID 31 (E): C 176.526 176.526 178.785 -2.259 RESID 31 (E): CA 56.706 56.706 58.377 -1.671 RESID 31 (E): CB 30.250 30.250 28.770 1.480 RESID 31 (E): H 8.502 8.502 8.543 -0.041 RESID 32 (E): N 122.145 122.145 118.099 4.046 RESID 32 (E): HA 4.233 4.233 4.123 0.110 RESID 32 (E): C 176.172 176.172 177.164 -0.992 RESID 32 (E): CA 56.732 56.732 58.280 -1.548 RESID 32 (E): CB 30.643 30.643 29.644 0.999 RESID 32 (E): H 8.426 8.426 8.553 -0.127 RESID 33 (N): N 119.562 119.562 117.747 1.815 RESID 33 (N): HA 4.708 4.708 4.847 -0.139 RESID 33 (N): C 174.983 174.983 173.597 1.386 RESID 33 (N): CA 53.360 53.360 52.753 0.607 RESID 33 (N): CB 38.994 38.994 39.408 -0.414 RESID 33 (N): H 8.503 8.503 7.675 0.828 RESID 34 (R): N 122.040 122.040 123.319 -1.279 RESID 34 (R): HA 4.411 4.411 4.487 -0.076 RESID 34 (R): C 176.470 176.470 176.719 -0.249 RESID 34 (R): CA 56.151 56.151 56.586 -0.435 RESID 34 (R): CB 30.891 30.891 29.683 1.208 RESID 34 (R): H 8.330 8.330 8.367 -0.037 RESID 35 (T): N 115.850 115.850 117.405 -1.555 RESID 35 (T): HA 4.329 4.329 4.492 -0.163 RESID 35 (T): C 174.429 174.429 174.362 0.067 RESID 35 (T): CA 62.079 62.079 61.219 0.860 RESID 35 (T): CB 69.825 69.825 69.480 0.345 RESID 35 (T): H 8.283 8.283 8.392 -0.109 RESID 36 (E): N 123.074 123.074 128.073 -4.999 RESID 36 (E): HA 4.311 4.311 4.450 -0.139 RESID 36 (E): C 175.641 175.641 176.179 -0.538 RESID 36 (E): CA 56.396 56.396 55.364 1.032 RESID 36 (E): CB 30.379 30.379 30.107 0.272 RESID 36 (E): H 8.402 8.402 8.723 -0.321 RESID 37 (A): N 126.190 126.190 129.918 -3.728 RESID 37 (A): HA 4.613 4.613 4.419 0.194 RESID 37 (A): C 175.419 175.419 175.588 -0.169 RESID 37 (A): CA 50.532 50.532 50.702 -0.170 RESID 37 (A): CB 18.633 18.633 18.856 -0.223 RESID 37 (A): H 8.314 8.314 8.345 -0.031 RESID 38 (P): HA 4.427 4.427 4.547 -0.120 RESID 38 (P): C 177.029 177.029 176.058 0.971 RESID 38 (P): CA 63.216 63.216 62.276 0.940 RESID 38 (P): CB 32.134 32.134 32.453 -0.319 RESID 39 (E): N 121.295 121.295 124.485 -3.190 RESID 39 (E): HA 4.301 4.301 4.498 -0.197 RESID 39 (E): C 177.079 177.079 176.961 0.118 RESID 39 (E): CA 56.836 56.836 55.792 1.044 RESID 39 (E): CB 30.441 30.441 29.473 0.968 RESID 39 (E): H 8.640 8.640 8.584 0.056 RESID 40 (G): N 110.317 110.317 112.916 -2.599 RESID 40 (G): C 174.602 174.602 174.600 0.002 RESID 40 (G): CA 45.485 45.485 44.372 1.113 RESID 40 (G): H 8.521 8.521 8.208 0.313 RESID 41 (T): N 113.178 113.178 115.475 -2.297 RESID 41 (T): HA 4.385 4.385 4.074 0.311 RESID 41 (T): C 175.499 175.499 176.181 -0.682 RESID 41 (T): CA 62.273 62.273 65.421 -3.148 RESID 41 (T): CB 69.917 69.917 69.096 0.821 RESID 41 (T): H 8.268 8.268 8.514 -0.246 RESID 42 (E): N 123.140 123.140 119.264 3.876 RESID 42 (E): HA 4.371 4.371 4.330 0.041 RESID 42 (E): C 177.161 177.161 177.774 -0.613 RESID 42 (E): CA 57.492 57.492 58.095 -0.603 RESID 42 (E): CB 29.924 29.924 29.049 0.875 RESID 42 (E): H 8.847 8.847 8.586 0.261 RESID 43 (S): N 115.679 115.679 115.767 -0.088 RESID 43 (S): HA 4.430 4.430 4.140 0.290 RESID 43 (S): C 175.673 175.673 176.188 -0.515 RESID 43 (S): CA 58.925 58.925 61.341 -2.416 RESID 43 (S): CB 63.710 63.710 62.898 0.812 RESID 43 (S): H 8.510 8.510 8.479 0.031 RESID 44 (E): N 123.102 123.102 119.686 3.416 RESID 44 (E): HA 3.992 3.992 4.239 -0.247 RESID 44 (E): C 177.924 177.924 177.559 0.365 RESID 44 (E): CA 59.074 59.074 57.887 1.187 RESID 44 (E): CB 29.413 29.413 29.030 0.383 RESID 44 (E): H 8.350 8.350 8.010 0.340 RESID 45 (A): N 120.958 120.958 122.803 -1.845 RESID 45 (A): HA 4.131 4.131 4.228 -0.097 RESID 45 (A): C 180.641 180.641 179.303 1.338 RESID 45 (A): CA 55.157 55.157 54.775 0.382 RESID 45 (A): CB 18.575 18.575 18.623 -0.049 RESID 45 (A): H 8.227 8.227 7.403 0.824 RESID 46 (V): N 118.867 118.867 119.399 -0.532 RESID 46 (V): HA 3.496 3.496 3.491 0.005 RESID 46 (V): C 176.724 176.724 176.815 -0.091 RESID 46 (V): CA 66.189 66.189 65.952 0.237 RESID 46 (V): CB 31.811 31.811 31.052 0.760 RESID 46 (V): H 7.569 7.569 7.932 -0.363 RESID 47 (K): N 117.922 117.922 118.927 -1.005 RESID 47 (K): HA 3.719 3.719 3.760 -0.041 RESID 47 (K): C 178.888 178.888 178.545 0.343 RESID 47 (K): CA 59.801 59.801 59.700 0.101 RESID 47 (K): CB 32.514 32.514 32.049 0.465 RESID 47 (K): H 7.437 7.437 7.516 -0.079 RESID 48 (Q): N 116.490 116.490 117.790 -1.300 RESID 48 (Q): HA 3.712 3.712 4.139 -0.427 RESID 48 (Q): C 177.625 177.625 177.785 -0.160 RESID 48 (Q): CA 59.027 59.027 57.840 1.187 RESID 48 (Q): CB 28.103 28.103 28.378 -0.275 RESID 48 (Q): H 8.168 8.168 7.324 0.844 RESID 49 (A): N 120.362 120.362 124.612 -4.250 RESID 49 (A): HA 4.227 4.227 4.010 0.217 RESID 49 (A): C 179.807 179.807 179.503 0.304 RESID 49 (A): CA 54.930 54.930 55.027 -0.097 RESID 49 (A): CB 18.708 18.708 18.353 0.355 RESID 49 (A): H 7.789 7.789 8.403 -0.614 RESID 50 (L): N 120.591 120.591 117.528 3.063 RESID 50 (L): HA 4.151 4.151 3.990 0.161 RESID 50 (L): C 179.225 179.225 179.167 0.058 RESID 50 (L): CA 58.581 58.581 56.705 1.876 RESID 50 (L): CB 42.279 42.279 39.890 2.389 RESID 50 (L): H 8.491 8.491 8.625 -0.134 RESID 51 (R): N 118.934 118.934 120.484 -1.550 RESID 51 (R): HA 3.772 3.772 4.198 -0.426 RESID 51 (R): C 178.618 178.618 178.628 -0.010 RESID 51 (R): CA 60.954 60.954 59.695 1.259 RESID 51 (R): CB 30.888 30.888 29.999 0.889 RESID 51 (R): H 8.170 8.170 7.675 0.495 RESID 52 (E): N 116.532 116.532 119.342 -2.810 RESID 52 (E): HA 4.156 4.156 4.151 0.005 RESID 52 (E): C 179.937 179.937 178.874 1.063 RESID 52 (E): CA 59.383 59.383 58.948 0.435 RESID 52 (E): CB 29.640 29.640 29.767 -0.127 RESID 52 (E): H 7.914 7.914 7.977 -0.063 RESID 53 (A): N 123.226 123.226 122.308 0.918 RESID 53 (A): HA 4.473 4.473 4.251 0.222 RESID 53 (A): C 181.683 181.683 179.731 1.952 RESID 53 (A): CA 55.114 55.114 55.091 0.023 RESID 53 (A): CB 19.476 19.476 18.141 1.335 RESID 53 (A): H 8.902 8.902 8.565 0.337 RESID 54 (G): N 108.711 108.711 106.188 2.523 RESID 54 (G): C 175.330 175.330 175.884 -0.554 RESID 54 (G): CA 47.111 47.111 47.254 -0.143 RESID 54 (G): H 9.186 9.186 8.583 0.603 RESID 55 (D): N 122.891 122.891 121.174 1.717 RESID 55 (D): C 179.023 179.023 178.144 0.879 RESID 55 (D): CA 57.752 57.752 57.221 0.531 RESID 55 (D): CB 39.839 39.839 41.249 -1.410 RESID 55 (D): H 8.224 8.224 7.751 0.473 RESID 56 (E): N 120.753 120.753 120.863 -0.110 RESID 56 (E): HA 4.180 4.180 4.173 0.007 RESID 56 (E): C 178.472 178.472 178.501 -0.029 RESID 56 (E): CA 59.600 59.600 58.988 0.612 RESID 56 (E): CB 29.782 29.782 29.540 0.242 RESID 56 (E): H 8.282 8.282 7.682 0.600 RESID 57 (F): N 121.604 121.604 120.636 0.968 RESID 57 (F): HA 4.341 4.341 4.354 -0.013 RESID 57 (F): C 177.008 177.008 177.655 -0.647 RESID 57 (F): CA 61.915 61.915 61.944 -0.029 RESID 57 (F): CB 40.025 40.025 39.475 0.550 RESID 57 (F): H 8.671 8.671 8.756 -0.085 RESID 58 (E): N 116.765 116.765 119.758 -2.993 RESID 58 (E): HA 3.667 3.667 3.766 -0.099 RESID 58 (E): C 177.661 177.661 178.064 -0.403 RESID 58 (E): CA 58.795 58.795 59.518 -0.723 RESID 58 (E): CB 29.783 29.783 29.670 0.113 RESID 58 (E): H 8.136 8.136 8.403 -0.267 RESID 59 (L): N 117.344 117.344 120.139 -2.795 RESID 59 (L): HA 4.201 4.201 4.266 -0.065 RESID 59 (L): C 178.953 178.953 179.242 -0.289 RESID 59 (L): CA 56.973 56.973 57.505 -0.532 RESID 59 (L): CB 42.976 42.976 42.160 0.816 RESID 59 (L): H 7.513 7.513 7.695 -0.182 RESID 60 (R): N 117.779 117.779 120.446 -2.667 RESID 60 (R): HA 3.957 3.957 4.082 -0.125 RESID 60 (R): C 177.342 177.342 177.255 0.087 RESID 60 (R): CA 57.901 57.901 57.456 0.445 RESID 60 (R): CB 31.153 31.153 30.736 0.417 RESID 60 (R): H 8.072 8.072 8.344 -0.272 RESID 61 (Y): N 119.056 119.056 117.042 2.014 RESID 61 (Y): HA 4.744 4.744 4.664 0.080 RESID 61 (Y): C 175.214 175.214 174.685 0.529 RESID 61 (Y): CA 56.294 56.294 56.740 -0.446 RESID 61 (Y): CB 37.024 37.024 38.203 -1.179 RESID 61 (Y): H 8.050 8.050 7.841 0.209 RESID 62 (R): N 119.956 119.956 121.761 -1.805 RESID 62 (R): HA 4.058 4.058 4.038 0.020 RESID 62 (R): C 178.183 178.183 177.700 0.483 RESID 62 (R): CA 59.025 59.025 60.303 -1.278 RESID 62 (R): CB 30.139 30.139 30.246 -0.107 RESID 62 (R): H 7.419 7.419 7.687 -0.268 RESID 63 (R): HA 4.222 4.222 4.134 0.088 RESID 63 (R): C 177.387 177.387 178.617 -1.230 RESID 63 (R): CA 57.730 57.730 58.971 -1.241 RESID 63 (R): CB 29.179 29.179 28.951 0.228 RESID 64 (A): N 122.003 122.003 121.913 0.090 RESID 64 (A): HA 4.100 4.100 4.213 -0.113 RESID 64 (A): C 179.975 179.975 179.539 0.436 RESID 64 (A): CA 54.579 54.579 54.882 -0.303 RESID 64 (A): CB 18.636 18.636 18.343 0.293 RESID 64 (A): H 7.868 7.868 8.099 -0.231 RESID 65 (F): N 115.858 115.858 119.978 -4.120 RESID 65 (F): HA 4.800 4.800 4.479 0.321 RESID 65 (F): C 177.376 177.376 177.488 -0.112 RESID 65 (F): CA 58.222 58.222 61.808 -3.586 RESID 65 (F): CB 38.877 38.877 39.419 -0.541 RESID 65 (F): H 8.579 8.579 8.693 -0.114 RESID 66 (S): N 116.942 116.942 115.683 1.259 RESID 66 (S): HA 4.223 4.223 4.270 -0.047 RESID 66 (S): C 176.472 176.472 176.415 0.057 RESID 66 (S): CA 61.764 61.764 61.109 0.655 RESID 66 (S): CB 63.012 63.012 62.763 0.249 RESID 66 (S): H 8.232 8.232 8.637 -0.405 RESID 67 (D): N 121.623 121.623 122.222 -0.599 RESID 67 (D): HA 4.487 4.487 4.587 -0.100 RESID 67 (D): C 178.404 178.404 178.838 -0.434 RESID 67 (D): CA 56.827 56.827 56.666 0.161 RESID 67 (D): CB 40.176 40.176 41.026 -0.850 RESID 67 (D): H 8.476 8.476 7.970 0.506 RESID 68 (L): N 121.200 121.200 120.799 0.401 RESID 68 (L): HA 4.104 4.104 4.157 -0.053 RESID 68 (L): C 179.046 179.046 177.772 1.274 RESID 68 (L): CA 57.972 57.972 57.182 0.790 RESID 68 (L): CB 42.555 42.555 42.125 0.430 RESID 68 (L): H 7.889 7.889 8.373 -0.484 RESID 69 (T): N 110.282 110.282 109.514 0.768 RESID 69 (T): HA 4.086 4.086 3.675 0.411 RESID 69 (T): C 177.457 177.457 175.908 1.549 RESID 69 (T): CA 65.839 65.839 64.858 0.981 RESID 69 (T): CB 68.442 68.442 68.137 0.305 RESID 69 (T): H 8.493 8.493 7.751 0.742 RESID 70 (S): N 116.582 116.582 116.428 0.154 RESID 70 (S): HA 4.330 4.330 4.172 0.158 RESID 70 (S): C 175.607 175.607 176.749 -1.142 RESID 70 (S): CA 60.676 60.676 61.533 -0.857 RESID 70 (S): CB 63.301 63.301 63.237 0.064 RESID 70 (S): H 7.754 7.754 7.539 0.215 RESID 71 (Q): N 119.129 119.129 120.854 -1.725 RESID 71 (Q): HA 4.108 4.108 4.166 -0.058 RESID 71 (Q): C 176.338 176.338 176.982 -0.644 RESID 71 (Q): CA 57.407 57.407 57.664 -0.257 RESID 71 (Q): CB 29.533 29.533 28.803 0.730 RESID 71 (Q): H 7.754 7.754 7.657 0.097 RESID 72 (L): N 118.804 118.804 118.174 0.630 RESID 72 (L): HA 4.312 4.312 4.404 -0.092 RESID 72 (L): C 174.285 174.285 175.888 -1.603 RESID 72 (L): CA 55.437 55.437 53.536 1.901 RESID 72 (L): CB 43.888 43.888 42.041 1.847 RESID 72 (L): H 7.577 7.577 7.235 0.342 RESID 73 (H): HA 4.644 4.644 4.404 0.240 RESID 73 (H): C 174.452 174.452 175.287 -0.835 RESID 73 (H): CA 54.964 54.964 57.304 -2.340 RESID 73 (H): CB 28.747 28.747 29.423 -0.676 RESID 74 (I): N 122.470 122.470 128.806 -6.336 RESID 74 (I): HA 4.207 4.207 4.140 0.067 RESID 74 (I): CA 61.962 61.962 61.347 0.615 RESID 74 (I): CB 38.952 38.952 38.374 0.578 RESID 74 (I): H 8.767 8.767 8.456 0.311 RESID 75 (T): N 120.535 120.535 122.900 -2.365 RESID 75 (T): HA 4.325 4.325 4.694 -0.369 RESID 75 (T): H 7.953 7.953 7.969 -0.016 RESID 77 (G): CA 44.791 44.791 44.975 -0.184 RESID 78 (T): N 130.040 130.040 113.929 16.111 RESID 78 (T): HA 4.147 4.147 4.370 -0.223 RESID 78 (T): H 8.795 8.795 7.869 0.926 RESID 79 (A): HA 4.827 4.827 4.460 0.367 RESID 79 (A): C 177.644 177.644 176.479 1.165 RESID 79 (A): CA 51.117 51.117 50.959 0.158 RESID 79 (A): CB 21.518 21.518 21.178 0.340 RESID 80 (Y): N 121.374 121.374 120.662 0.712 RESID 80 (Y): HA 4.648 4.648 3.454 1.194 RESID 80 (Y): C 176.560 176.560 176.658 -0.098 RESID 80 (Y): CA 60.846 60.846 61.146 -0.300 RESID 80 (Y): CB 38.165 38.165 38.271 -0.106 RESID 80 (Y): H 8.858 8.858 8.381 0.477 RESID 81 (Q): N 115.124 115.124 118.334 -3.210 RESID 81 (Q): HA 3.802 3.802 3.769 0.033 RESID 81 (Q): C 178.330 178.330 178.032 0.298 RESID 81 (Q): CA 59.911 59.911 59.080 0.831 RESID 81 (Q): CB 28.016 28.016 27.692 0.324 RESID 81 (Q): H 8.532 8.532 8.680 -0.148 RESID 82 (S): N 114.423 114.423 115.673 -1.250 RESID 82 (S): HA 4.253 4.253 4.099 0.154 RESID 82 (S): CA 62.089 62.089 61.167 0.922 RESID 82 (S): CB 63.338 63.338 62.691 0.646 RESID 82 (S): H 7.356 7.356 7.393 -0.037 RESID 83 (F): HA 3.937 3.937 4.007 -0.070 RESID 83 (F): C 175.136 175.136 176.622 -1.486 RESID 83 (F): CA 61.335 61.335 60.792 0.543 RESID 83 (F): CB 39.433 39.433 39.141 0.292 RESID 84 (E): N 119.917 119.917 118.798 1.119 RESID 84 (E): HA 3.331 3.331 3.416 -0.085 RESID 84 (E): C 177.012 177.012 178.539 -1.527 RESID 84 (E): CA 59.146 59.146 59.394 -0.248 RESID 84 (E): CB 30.460 30.460 28.907 1.553 RESID 84 (E): H 8.659 8.659 8.433 0.226 RESID 85 (Q): N 115.027 115.027 116.897 -1.870 RESID 85 (Q): HA 3.888 3.888 3.930 -0.042 RESID 85 (Q): C 178.571 178.571 177.796 0.775 RESID 85 (Q): CA 59.103 59.103 58.236 0.867 RESID 85 (Q): CB 28.586 28.586 28.529 0.057 RESID 85 (Q): H 7.592 7.592 7.498 0.094 RESID 86 (V): N 118.481 118.481 116.556 1.925 RESID 86 (V): HA 3.644 3.644 3.755 -0.111 RESID 86 (V): C 177.898 177.898 178.103 -0.205 RESID 86 (V): CA 66.100 66.100 64.822 1.278 RESID 86 (V): CB 31.799 31.799 32.351 -0.552 RESID 86 (V): H 7.164 7.164 7.150 0.014 RESID 87 (V): N 119.825 119.825 117.274 2.551 RESID 87 (V): HA 3.028 3.028 3.549 -0.521 RESID 87 (V): C 177.853 177.853 177.656 0.197 RESID 87 (V): CA 66.394 66.394 65.155 1.239 RESID 87 (V): CB 31.044 31.044 30.719 0.325 RESID 87 (V): H 7.980 7.980 7.543 0.437 RESID 88 (N): N 117.625 117.625 120.314 -2.689 RESID 88 (N): HA 4.283 4.283 4.613 -0.330 RESID 88 (N): C 178.987 178.987 176.702 2.285 RESID 88 (N): CA 55.449 55.449 55.429 0.020 RESID 88 (N): CB 37.329 37.329 38.373 -1.044 RESID 88 (N): H 8.437 8.437 8.556 -0.119 RESID 89 (E): N 118.940 118.940 119.311 -0.371 RESID 89 (E): HA 4.001 4.001 4.109 -0.108 RESID 89 (E): C 179.305 179.305 178.274 1.031 RESID 89 (E): CA 59.016 59.016 58.331 0.685 RESID 89 (E): CB 29.120 29.120 29.390 -0.270 RESID 89 (E): H 7.377 7.377 7.677 -0.300 RESID 90 (L): N 120.797 120.797 119.635 1.162 RESID 90 (L): HA 3.821 3.821 4.042 -0.221 RESID 90 (L): C 178.249 178.249 178.394 -0.145 RESID 90 (L): CA 57.491 57.491 57.327 0.164 RESID 90 (L): CB 41.502 41.502 42.036 -0.534 RESID 90 (L): H 7.608 7.608 7.537 0.071 RESID 91 (F): N 113.366 113.366 119.563 -6.197 RESID 91 (F): HA 4.532 4.532 4.034 0.498 RESID 91 (F): C 176.475 176.475 177.894 -1.419 RESID 91 (F): CA 57.504 57.504 61.539 -4.035 RESID 91 (F): CB 39.470 39.470 39.344 0.126 RESID 91 (F): H 7.024 7.024 7.506 -0.482 RESID 92 (R): N 123.994 123.994 118.981 5.013 RESID 92 (R): HA 3.965 3.965 4.144 -0.179 RESID 92 (R): C 177.152 177.152 176.731 0.421 RESID 92 (R): CA 59.743 59.743 58.781 0.962 RESID 92 (R): CB 30.171 30.171 29.887 0.284 RESID 92 (R): H 7.237 7.237 8.524 -1.287 RESID 93 (D): N 116.866 116.866 117.323 -0.457 RESID 93 (D): HA 4.823 4.823 4.602 0.221 RESID 93 (D): C 175.589 175.589 176.100 -0.511 RESID 93 (D): CA 54.068 54.068 53.512 0.556 RESID 93 (D): CB 40.755 40.755 40.738 0.017 RESID 93 (D): H 8.711 8.711 7.567 1.144 RESID 94 (G): N 108.978 108.978 107.142 1.836 RESID 94 (G): C 172.635 172.635 174.645 -2.010 RESID 94 (G): CA 43.818 43.818 44.478 -0.660 RESID 94 (G): H 7.582 7.582 7.393 0.189 RESID 95 (V): N 120.777 120.777 118.338 2.439 RESID 95 (V): HA 3.545 3.545 3.317 0.228 RESID 95 (V): C 174.452 174.452 174.533 -0.081 RESID 95 (V): CA 62.875 62.875 63.135 -0.260 RESID 95 (V): CB 32.148 32.148 31.293 0.855 RESID 95 (V): H 8.293 8.293 7.206 1.087 RESID 96 (N): N 116.198 116.198 125.296 -9.098 RESID 96 (N): HA 4.070 4.070 4.272 -0.202 RESID 96 (N): C 175.243 175.243 175.386 -0.143 RESID 96 (N): CA 51.784 51.784 51.373 0.411 RESID 96 (N): CB 39.849 39.849 39.516 0.333 RESID 96 (N): H 6.401 6.401 7.802 -1.401 RESID 97 (W): N 118.776 118.776 119.552 -0.776 RESID 97 (W): HA 4.588 4.588 4.602 -0.014 RESID 97 (W): C 178.207 178.207 178.629 -0.422 RESID 97 (W): CA 61.083 61.083 59.863 1.220 RESID 97 (W): CB 30.676 30.676 29.615 1.061 RESID 97 (W): H 8.530 8.530 8.767 -0.237 RESID 98 (G): N 106.573 106.573 107.833 -1.260 RESID 98 (G): C 177.485 177.485 176.114 1.371 RESID 98 (G): CA 47.505 47.505 46.742 0.763 RESID 98 (G): H 8.634 8.634 8.702 -0.068 RESID 99 (R): N 121.627 121.627 122.615 -0.988 RESID 99 (R): HA 3.999 3.999 4.083 -0.084 RESID 99 (R): C 177.693 177.693 178.577 -0.884 RESID 99 (R): CA 58.487 58.487 57.494 0.993 RESID 99 (R): CB 31.363 31.363 29.539 1.824 RESID 99 (R): H 8.214 8.214 8.039 0.175 RESID 100 (I): N 121.379 121.379 120.579 0.800 RESID 100 (I): HA 3.986 3.986 3.822 0.164 RESID 100 (I): C 178.143 178.143 177.559 0.584 RESID 100 (I): CA 67.148 67.148 65.362 1.786 RESID 100 (I): CB 37.099 37.099 37.641 -0.542 RESID 100 (I): H 7.810 7.810 7.226 0.584 RESID 101 (V): N 121.444 121.444 120.003 1.441 RESID 101 (V): HA 3.458 3.458 3.337 0.121 RESID 101 (V): C 177.752 177.752 177.682 0.070 RESID 101 (V): CA 68.165 68.165 67.055 1.110 RESID 101 (V): CB 31.423 31.423 30.834 0.589 RESID 101 (V): H 8.378 8.378 7.447 0.931 RESID 102 (A): N 121.864 121.864 122.341 -0.477 RESID 102 (A): HA 3.174 3.174 2.632 0.542 RESID 102 (A): C 178.223 178.223 178.179 0.044 RESID 102 (A): CA 55.256 55.256 54.375 0.881 RESID 102 (A): CB 18.631 18.631 17.443 1.188 RESID 102 (A): H 7.693 7.693 7.842 -0.149 RESID 103 (F): N 119.560 119.560 119.240 0.320 RESID 103 (F): HA 3.986 3.986 4.045 -0.059 RESID 103 (F): C 176.264 176.264 177.347 -1.083 RESID 103 (F): CA 60.811 60.811 61.336 -0.525 RESID 103 (F): CB 38.585 38.585 39.132 -0.547 RESID 103 (F): H 8.096 8.096 7.870 0.226 RESID 104 (F): N 120.694 120.694 116.903 3.791 RESID 104 (F): HA 3.347 3.347 4.096 -0.749 RESID 104 (F): C 177.604 177.604 177.856 -0.252 RESID 104 (F): CA 62.995 62.995 60.583 2.412 RESID 104 (F): CB 36.626 36.626 38.375 -1.749 RESID 104 (F): H 8.087 8.087 8.315 -0.228 RESID 105 (S): N 114.775 114.775 116.126 -1.351 RESID 105 (S): HA 4.444 4.444 4.551 -0.107 RESID 105 (S): C 177.605 177.605 176.735 0.870 RESID 105 (S): CA 63.767 63.767 62.281 1.486 RESID 105 (S): CB 63.409 63.409 63.041 0.367 RESID 105 (S): H 8.514 8.514 8.302 0.212 RESID 106 (F): N 124.632 124.632 121.573 3.059 RESID 106 (F): HA 4.071 4.071 4.381 -0.310 RESID 106 (F): C 176.639 176.639 178.327 -1.688 RESID 106 (F): CA 60.185 60.185 59.816 0.369 RESID 106 (F): CB 38.639 38.639 37.897 0.742 RESID 106 (F): H 9.146 9.146 8.224 0.922 RESID 107 (G): N 106.495 106.495 106.641 -0.146 RESID 107 (G): C 176.647 176.647 176.745 -0.098 RESID 107 (G): CA 47.998 47.998 47.044 0.954 RESID 107 (G): H 8.063 8.063 7.926 0.137 RESID 108 (G): N 107.786 107.786 109.132 -1.346 RESID 108 (G): C 174.589 174.589 174.827 -0.238 RESID 108 (G): CA 47.931 47.931 46.350 1.581 RESID 108 (G): H 8.900 8.900 7.957 0.943 RESID 109 (A): N 124.959 124.959 123.719 1.240 RESID 109 (A): HA 4.216 4.216 4.445 -0.229 RESID 109 (A): C 181.113 181.113 178.970 2.143 RESID 109 (A): CA 55.098 55.098 54.148 0.950 RESID 109 (A): CB 18.418 18.418 19.596 -1.178 RESID 109 (A): H 8.343 8.343 7.759 0.584 RESID 110 (L): N 119.336 119.336 119.959 -0.623 RESID 110 (L): HA 4.017 4.017 4.051 -0.034 RESID 110 (L): C 180.100 180.100 179.012 1.088 RESID 110 (L): CA 57.400 57.400 58.359 -0.959 RESID 110 (L): CB 42.562 42.562 41.768 0.794 RESID 110 (L): H 8.296 8.296 8.588 -0.292 RESID 111 (C): N 119.466 119.466 116.606 2.860 RESID 111 (C): HA 3.818 3.818 4.027 -0.209 RESID 111 (C): C 175.954 175.954 176.804 -0.850 RESID 111 (C): CA 64.665 64.665 62.533 2.132 RESID 111 (C): CB 26.724 26.724 26.256 0.468 RESID 111 (C): H 8.207 8.207 8.693 -0.486 RESID 112 (V): N 119.086 119.086 122.773 -3.687 RESID 112 (V): HA 3.379 3.379 3.741 -0.362 RESID 112 (V): C 177.356 177.356 177.844 -0.488 RESID 112 (V): CA 67.316 67.316 67.139 0.177 RESID 112 (V): CB 31.944 31.944 31.915 0.030 RESID 112 (V): H 8.110 8.110 7.251 0.859 RESID 113 (E): N 119.448 119.448 119.621 -0.173 RESID 113 (E): HA 4.094 4.094 3.931 0.163 RESID 113 (E): C 178.264 178.264 179.108 -0.844 RESID 113 (E): CA 59.336 59.336 59.661 -0.326 RESID 113 (E): CB 29.326 29.326 28.841 0.485 RESID 113 (E): H 8.190 8.190 8.400 -0.210 RESID 114 (S): N 113.847 113.847 115.834 -1.987 RESID 114 (S): HA 3.886 3.886 4.122 -0.236 RESID 114 (S): C 175.485 175.485 176.100 -0.615 RESID 114 (S): CA 63.249 63.249 62.604 0.645 RESID 114 (S): CB 62.229 62.229 62.877 -0.648 RESID 114 (S): H 7.757 7.757 8.003 -0.246 RESID 115 (V): N 121.093 121.093 121.568 -0.475 RESID 115 (V): HA 3.201 3.201 3.412 -0.211 RESID 115 (V): C 179.471 179.471 177.726 1.745 RESID 115 (V): CA 66.746 66.746 65.995 0.751 RESID 115 (V): CB 31.412 31.412 31.191 0.221 RESID 115 (V): H 7.423 7.423 7.254 0.169 RESID 116 (D): N 123.023 123.023 120.923 2.100 RESID 116 (D): HA 4.398 4.398 4.398 0.000 RESID 116 (D): C 178.029 178.029 177.351 0.678 RESID 116 (D): CA 57.471 57.471 56.580 0.891 RESID 116 (D): CB 41.004 41.004 41.095 -0.091 RESID 116 (D): H 8.365 8.365 8.082 0.283 RESID 117 (K): N 116.212 116.212 118.303 -2.091 RESID 117 (K): HA 4.384 4.384 4.394 -0.010 RESID 117 (K): C 175.049 175.049 175.450 -0.401 RESID 117 (K): CA 55.685 55.685 55.260 0.426 RESID 117 (K): CB 32.317 32.317 31.866 0.451 RESID 117 (K): H 7.698 7.698 7.392 0.306 RESID 118 (E): N 114.271 114.271 114.406 -0.135 RESID 118 (E): HA 3.973 3.973 3.859 0.114 RESID 118 (E): C 176.065 176.065 175.666 0.399 RESID 118 (E): CA 57.766 57.766 57.912 -0.146 RESID 118 (E): CB 26.540 26.540 26.815 -0.275 RESID 118 (E): H 7.959 7.959 8.042 -0.083 RESID 119 (M): N 119.260 119.260 118.386 0.874 RESID 119 (M): HA 4.822 4.822 4.651 0.171 RESID 119 (M): C 176.817 176.817 175.511 1.306 RESID 119 (M): CA 53.675 53.675 54.129 -0.454 RESID 119 (M): CB 31.867 31.867 31.224 0.644 RESID 119 (M): H 8.542 8.542 8.513 0.029 RESID 120 (Q): N 119.766 119.766 120.489 -0.723 RESID 120 (Q): HA 3.489 3.489 3.831 -0.342 RESID 120 (Q): C 177.471 177.471 177.436 0.035 RESID 120 (Q): CA 60.166 60.166 58.526 1.640 RESID 120 (Q): CB 27.667 27.667 28.816 -1.149 RESID 120 (Q): H 8.796 8.796 8.278 0.518 RESID 121 (V): N 117.292 117.292 118.437 -1.145 RESID 121 (V): HA 4.056 4.056 3.814 0.242 RESID 121 (V): C 175.676 175.676 176.396 -0.720 RESID 121 (V): CA 63.612 63.612 63.750 -0.138 RESID 121 (V): CB 31.494 31.494 31.734 -0.240 RESID 121 (V): H 7.959 7.959 7.943 0.016 RESID 122 (L): N 117.436 117.436 120.632 -3.196 RESID 122 (L): HA 3.872 3.872 3.888 -0.016 RESID 122 (L): C 177.962 177.962 178.338 -0.376 RESID 122 (L): CA 55.528 55.528 57.714 -2.186 RESID 122 (L): CB 41.369 41.369 41.469 -0.100 RESID 122 (L): H 7.887 7.887 7.383 0.504 RESID 123 (V): N 120.028 120.028 118.785 1.243 RESID 123 (V): HA 3.379 3.379 3.536 -0.157 RESID 123 (V): C 177.040 177.040 177.105 -0.065 RESID 123 (V): CA 67.817 67.817 65.755 2.062 RESID 123 (V): CB 30.889 30.889 31.395 -0.506 RESID 123 (V): H 7.444 7.444 7.505 -0.061 RESID 124 (S): N 111.168 111.168 114.331 -3.163 RESID 124 (S): HA 3.979 3.979 4.246 -0.267 RESID 124 (S): C 177.070 177.070 176.488 0.582 RESID 124 (S): CA 61.254 61.254 61.021 0.233 RESID 124 (S): CB 62.403 62.403 62.776 -0.373 RESID 124 (S): H 8.394 8.394 7.581 0.813 RESID 125 (R): N 123.526 123.526 120.837 2.689 RESID 125 (R): HA 3.710 3.710 3.759 -0.049 RESID 125 (R): C 175.751 175.751 177.700 -1.949 RESID 125 (R): CA 58.738 58.738 58.010 0.728 RESID 125 (R): CB 29.845 29.845 29.555 0.290 RESID 125 (R): H 6.696 6.696 6.921 -0.225 RESID 126 (I): N 118.795 118.795 120.840 -2.045 RESID 126 (I): HA 2.855 2.855 3.232 -0.377 RESID 126 (I): C 177.974 177.974 177.135 0.839 RESID 126 (I): CA 64.959 64.959 65.269 -0.310 RESID 126 (I): CB 37.666 37.666 37.427 0.239 RESID 126 (I): H 8.124 8.124 8.088 0.036 RESID 127 (A): N 119.674 119.674 120.867 -1.193 RESID 127 (A): HA 3.902 3.902 3.881 0.021 RESID 127 (A): C 179.395 179.395 179.101 0.294 RESID 127 (A): CA 55.287 55.287 55.052 0.235 RESID 127 (A): CB 18.520 18.520 17.975 0.545 RESID 127 (A): H 7.711 7.711 7.544 0.167 RESID 128 (A): N 120.850 120.850 121.634 -0.784 RESID 128 (A): HA 4.173 4.173 3.984 0.189 RESID 128 (A): C 181.038 181.038 179.513 1.525 RESID 128 (A): CA 55.261 55.261 54.900 0.361 RESID 128 (A): CB 17.822 17.822 18.499 -0.677 RESID 128 (A): H 7.356 7.356 7.294 0.062 RESID 129 (W): N 121.648 121.648 119.488 2.160 RESID 129 (W): C 179.558 179.558 179.030 0.528 RESID 129 (W): CA 57.788 57.788 58.993 -1.205 RESID 129 (W): CB 28.918 28.918 28.387 0.531 RESID 129 (W): H 9.087 9.087 8.335 0.752 RESID 130 (M): N 117.535 117.535 118.324 -0.789 RESID 130 (M): HA 4.345 4.345 4.650 -0.305 RESID 130 (M): C 178.170 178.170 178.735 -0.565 RESID 130 (M): CA 60.179 60.179 59.826 0.353 RESID 130 (M): CB 34.928 34.928 32.179 2.749 RESID 130 (M): H 9.031 9.031 8.787 0.244 RESID 131 (A): N 120.973 120.973 121.735 -0.762 RESID 131 (A): HA 4.100 4.100 4.217 -0.117 RESID 131 (A): C 176.249 176.249 179.609 -3.360 RESID 131 (A): CA 56.176 56.176 55.201 0.975 RESID 131 (A): CB 17.634 17.634 18.167 -0.533 RESID 131 (A): H 8.274 8.274 8.133 0.141 RESID 132 (T): N 117.211 117.211 117.457 -0.246 RESID 132 (T): HA 3.959 3.959 3.983 -0.024 RESID 132 (T): C 175.035 175.035 176.207 -1.172 RESID 132 (T): CA 67.312 67.312 67.650 -0.338 RESID 132 (T): CB 69.177 69.177 68.558 0.619 RESID 132 (T): H 8.648 8.648 8.253 0.395 RESID 133 (Y): N 123.705 123.705 124.185 -0.480 RESID 133 (Y): HA 4.018 4.018 4.480 -0.462 RESID 133 (Y): C 179.551 179.551 177.813 1.738 RESID 133 (Y): CA 63.577 63.577 61.741 1.836 RESID 133 (Y): CB 39.312 39.312 38.742 0.570 RESID 133 (Y): H 8.964 8.964 8.883 0.081 RESID 134 (L): N 119.671 119.671 120.471 -0.800 RESID 134 (L): HA 3.832 3.832 3.935 -0.103 RESID 134 (L): C 178.321 178.321 178.389 -0.068 RESID 134 (L): CA 59.586 59.586 58.282 1.304 RESID 134 (L): CB 42.898 42.898 41.952 0.946 RESID 134 (L): H 8.853 8.853 8.751 0.102 RESID 135 (N): N 117.661 117.661 116.370 1.291 RESID 135 (N): HA 4.353 4.353 4.538 -0.185 RESID 135 (N): C 176.407 176.407 176.986 -0.579 RESID 135 (N): CA 56.883 56.883 56.169 0.714 RESID 135 (N): CB 39.219 39.219 38.630 0.589 RESID 135 (N): H 8.455 8.455 8.434 0.021 RESID 136 (D): N 115.939 115.939 118.343 -2.404 RESID 136 (D): HA 4.335 4.335 4.602 -0.267 RESID 136 (D): C 177.798 177.798 177.922 -0.124 RESID 136 (D): CA 56.501 56.501 56.647 -0.146 RESID 136 (D): CB 40.861 40.861 41.403 -0.542 RESID 136 (D): H 8.580 8.580 8.406 0.174 RESID 137 (H): N 112.071 112.071 117.451 -5.380 RESID 137 (H): HA 4.552 4.552 4.265 0.287 RESID 137 (H): C 175.780 175.780 176.557 -0.777 RESID 137 (H): CA 56.529 56.529 58.357 -1.828 RESID 137 (H): CB 30.890 30.890 30.505 0.385 RESID 137 (H): H 8.202 8.202 7.871 0.331 RESID 138 (L): N 117.363 117.363 120.576 -3.213 RESID 138 (L): HA 4.550 4.550 4.301 0.249 RESID 138 (L): C 176.369 176.369 177.868 -1.499 RESID 138 (L): CA 55.696 55.696 56.759 -1.063 RESID 138 (L): CB 43.465 43.465 42.251 1.214 RESID 138 (L): H 7.306 7.306 7.996 -0.690 RESID 139 (E): N 121.917 121.917 120.208 1.709 RESID 139 (E): HA 4.351 4.351 3.879 0.472 RESID 139 (E): C 173.816 173.816 175.963 -2.147 RESID 139 (E): CA 60.529 60.529 61.869 -1.340 RESID 139 (E): CB 27.774 27.774 28.004 -0.230 RESID 139 (E): H 8.706 8.706 8.797 -0.091 RESID 140 (P): HA 4.234 4.234 4.168 0.066 RESID 140 (P): C 179.159 179.159 178.598 0.561 RESID 140 (P): CA 66.582 66.582 65.731 0.851 RESID 140 (P): CB 30.747 30.747 31.396 -0.649 RESID 141 (W): N 118.367 118.367 119.389 -1.022 RESID 141 (W): HA 3.855 3.855 4.392 -0.537 RESID 141 (W): C 179.411 179.411 177.771 1.640 RESID 141 (W): CA 62.205 62.205 60.969 1.236 RESID 141 (W): CB 28.928 28.928 29.980 -1.052 RESID 141 (W): H 7.195 7.195 7.644 -0.449 RESID 142 (I): N 122.553 122.553 120.129 2.424 RESID 142 (I): HA 2.891 2.891 3.313 -0.422 RESID 142 (I): C 178.924 178.924 178.114 0.810 RESID 142 (I): CA 66.241 66.241 65.338 0.903 RESID 142 (I): CB 38.314 38.314 37.571 0.743 RESID 142 (I): H 8.511 8.511 7.874 0.637 RESID 143 (Q): N 116.777 116.777 117.847 -1.070 RESID 143 (Q): HA 3.920 3.920 3.968 -0.048 RESID 143 (Q): C 179.455 179.455 178.438 1.017 RESID 143 (Q): CA 58.567 58.567 58.520 0.047 RESID 143 (Q): CB 28.068 28.068 28.021 0.047 RESID 143 (Q): H 8.514 8.514 8.429 0.085 RESID 144 (E): N 119.467 119.467 118.673 0.794 RESID 144 (E): HA 4.084 4.084 4.028 0.056 RESID 144 (E): C 176.785 176.785 177.668 -0.883 RESID 144 (E): CA 57.902 57.902 58.357 -0.455 RESID 144 (E): CB 29.915 29.915 29.351 0.564 RESID 144 (E): H 7.646 7.646 7.754 -0.108 RESID 145 (N): N 116.904 116.904 115.485 1.419 RESID 145 (N): HA 4.454 4.454 4.512 -0.058 RESID 145 (N): C 173.890 173.890 175.292 -1.402 RESID 145 (N): CA 53.652 53.652 53.288 0.364 RESID 145 (N): CB 38.204 38.204 39.362 -1.158 RESID 145 (N): H 7.195 7.195 7.446 -0.251 RESID 146 (G): N 105.175 105.175 106.827 -1.652 RESID 146 (G): C 175.977 175.977 173.917 2.060 RESID 146 (G): CA 45.723 45.723 44.799 0.924 RESID 146 (G): H 7.438 7.438 7.773 -0.335 RESID 147 (G): N 108.769 108.769 108.235 0.534 RESID 147 (G): C 173.367 173.367 174.097 -0.730 RESID 147 (G): CA 44.532 44.532 44.480 0.052 RESID 147 (G): H 8.580 8.580 7.625 0.955 RESID 148 (W): N 118.433 118.433 122.258 -3.825 RESID 148 (W): HA 4.431 4.431 4.436 -0.005 RESID 148 (W): C 178.434 178.434 177.746 0.688 RESID 148 (W): CA 60.558 60.558 60.017 0.541 RESID 148 (W): CB 29.872 29.872 29.858 0.014 RESID 148 (W): H 8.715 8.715 8.227 0.488 RESID 149 (D): N 118.214 118.214 119.030 -0.816 RESID 149 (D): HA 4.446 4.446 4.304 0.142 RESID 149 (D): C 179.629 179.629 178.180 1.449 RESID 149 (D): CA 57.850 57.850 57.656 0.194 RESID 149 (D): CB 40.379 40.379 40.661 -0.282 RESID 149 (D): H 8.897 8.897 9.407 -0.510 RESID 150 (T): N 117.183 117.183 115.733 1.450 RESID 150 (T): HA 4.010 4.010 3.929 0.081 RESID 150 (T): C 175.220 175.220 175.963 -0.743 RESID 150 (T): CA 66.376 66.376 65.663 0.713 RESID 150 (T): CB 68.344 68.344 68.752 -0.408 RESID 150 (T): H 7.632 7.632 7.440 0.192 RESID 151 (F): N 122.603 122.603 121.982 0.621 RESID 151 (F): HA 4.423 4.423 3.393 1.030 RESID 151 (F): C 176.703 176.703 176.256 0.447 RESID 151 (F): CA 61.847 61.847 60.211 1.636 RESID 151 (F): CB 37.952 37.952 38.773 -0.821 RESID 151 (F): H 6.638 6.638 7.097 -0.459 RESID 152 (V): N 117.675 117.675 118.638 -0.963 RESID 152 (V): HA 3.065 3.065 3.374 -0.309 RESID 152 (V): C 178.313 178.313 177.800 0.513 RESID 152 (V): CA 66.780 66.780 66.019 0.761 RESID 152 (V): CB 31.889 31.889 30.777 1.112 RESID 152 (V): H 7.840 7.840 8.509 -0.669 RESID 153 (E): N 120.159 120.159 118.272 1.887 RESID 153 (E): HA 3.925 3.925 3.997 -0.072 RESID 153 (E): C 178.157 178.157 177.656 0.501 RESID 153 (E): CA 59.292 59.292 58.538 0.754 RESID 153 (E): CB 29.569 29.569 29.533 0.036 RESID 153 (E): H 7.484 7.484 7.804 -0.320 RESID 154 (L): N 117.518 117.518 118.373 -0.855 RESID 154 (L): HA 4.054 4.054 4.084 -0.030 RESID 154 (L): C 178.563 178.563 178.117 0.446 RESID 154 (L): CA 56.844 56.844 56.163 0.681 RESID 154 (L): CB 43.739 43.739 42.828 0.910 RESID 154 (L): H 7.701 7.701 7.131 0.570 RESID 155 (Y): N 116.466 116.466 116.400 0.066 RESID 155 (Y): HA 4.227 4.227 4.394 -0.167 RESID 155 (Y): C 176.835 176.835 175.112 1.723 RESID 155 (Y): CA 59.639 59.639 58.137 1.502 RESID 155 (Y): CB 38.891 38.891 38.680 0.211 RESID 155 (Y): H 8.210 8.210 7.774 0.436 RESID 156 (G): N 108.677 108.677 107.038 1.639 RESID 156 (G): C 173.893 173.893 173.535 0.358 RESID 156 (G): CA 45.627 45.627 44.801 0.826 RESID 156 (G): H 8.125 8.125 7.312 0.813 RESID 157 (N): N 118.537 118.537 122.931 -4.394 RESID 157 (N): HA 4.640 4.640 4.370 0.270 RESID 157 (N): C 175.436 175.436 176.249 -0.813 RESID 157 (N): CA 53.482 53.482 55.334 -1.852 RESID 157 (N): CB 38.726 38.726 38.234 0.492 RESID 157 (N): H 8.429 8.429 8.698 -0.269 RESID 158 (N): N 119.251 119.251 120.371 -1.120 RESID 158 (N): HA 4.634 4.634 4.453 0.181 RESID 158 (N): C 175.574 175.574 177.037 -1.463 RESID 158 (N): CA 53.845 53.845 56.916 -3.071 RESID 158 (N): CB 38.841 38.841 37.757 1.084 RESID 158 (N): H 8.444 8.444 8.366 0.078 RESID 159 (A): N 123.557 123.557 121.418 2.139 RESID 159 (A): HA 4.185 4.185 4.116 0.069 RESID 159 (A): C 178.451 178.451 178.999 -0.548 RESID 159 (A): CA 53.732 53.732 54.330 -0.598 RESID 159 (A): CB 18.793 18.793 18.293 0.500 RESID 159 (A): H 8.216 8.216 8.032 0.184 RESID 160 (A): N 121.918 121.918 121.542 0.376 RESID 160 (A): HA 4.236 4.236 4.021 0.215 RESID 160 (A): C 178.493 178.493 179.478 -0.985 RESID 160 (A): CA 53.131 53.131 54.829 -1.698 RESID 160 (A): CB 18.623 18.623 18.462 0.161 RESID 160 (A): H 8.159 8.159 8.498 -0.339 RESID 161 (A): N 122.552 122.552 119.315 3.237 RESID 161 (A): HA 4.160 4.160 4.070 0.090 RESID 161 (A): C 178.993 178.993 179.452 -0.459 RESID 161 (A): CA 53.807 53.807 54.807 -1.000 RESID 161 (A): CB 18.845 18.845 18.460 0.385 RESID 161 (A): H 8.054 8.054 7.933 0.121 RESID 162 (E): N 118.709 118.709 116.563 2.146 RESID 162 (E): HA 4.175 4.175 4.207 -0.032 RESID 162 (E): C 177.630 177.630 177.678 -0.048 RESID 162 (E): CA 57.788 57.788 58.151 -0.363 RESID 162 (E): CB 29.767 29.767 29.836 -0.069 RESID 162 (E): H 8.330 8.330 7.602 0.728 RESID 163 (S): N 115.336 115.336 113.431 1.905 RESID 163 (S): HA 4.378 4.378 4.486 -0.108 RESID 163 (S): C 175.241 175.241 176.470 -1.229 RESID 163 (S): CA 59.419 59.419 59.738 -0.319 RESID 163 (S): CB 63.456 63.456 64.190 -0.734 RESID 163 (S): H 8.122 8.122 8.185 -0.063 RESID 164 (R): N 121.905 121.905 123.407 -1.502 RESID 164 (R): HA 4.328 4.328 4.163 0.165 RESID 164 (R): C 176.812 176.812 177.840 -1.028 RESID 164 (R): CA 56.772 56.772 58.892 -2.120 RESID 164 (R): CB 30.508 30.508 30.162 0.346 RESID 164 (R): H 8.054 8.054 7.907 0.147 RESID 165 (K): N 121.165 121.165 117.606 3.559 RESID 165 (K): HA 4.247 4.247 4.323 -0.076 RESID 165 (K): C 177.580 177.580 176.755 0.825 RESID 165 (K): CA 57.272 57.272 57.716 -0.444 RESID 165 (K): CB 32.845 32.845 31.621 1.224 RESID 165 (K): H 8.111 8.111 7.762 0.349 RESID 166 (G): N 109.466 109.466 106.983 2.483 RESID 166 (G): C 174.696 174.696 174.359 0.337 RESID 166 (G): CA 45.691 45.691 44.865 0.826 RESID 166 (G): H 8.444 8.444 7.831 0.613 RESID 167 (Q): N 119.704 119.704 120.059 -0.355 RESID 167 (Q): HA 4.342 4.342 4.148 0.194 RESID 167 (Q): C 176.093 176.093 178.612 -2.519 RESID 167 (Q): CA 56.161 56.161 58.508 -2.348 RESID 167 (Q): CB 29.403 29.403 28.719 0.684 RESID 167 (Q): H 8.143 8.143 7.664 0.479 RESID 168 (E): N 121.765 121.765 118.870 2.895 RESID 168 (E): HA 4.224 4.224 4.234 -0.010 RESID 168 (E): C 176.750 176.750 177.107 -0.357 RESID 168 (E): CA 57.344 57.344 58.549 -1.205 RESID 168 (E): CB 29.990 29.990 29.152 0.838 RESID 168 (E): H 8.526 8.526 8.729 -0.203 RESID 169 (R): N 121.114 121.114 117.681 3.433 RESID 169 (R): HA 4.291 4.291 4.582 -0.291 RESID 169 (R): C 177.587 177.587 176.374 1.213 RESID 169 (R): CA 56.338 56.338 56.032 0.306 RESID 169 (R): CB 30.516 30.516 29.963 0.553 RESID 169 (R): H 8.284 8.284 8.119 0.165 RESID 170 (L): N 122.853 122.853 121.784 1.069 RESID 170 (L): HA 4.399 4.399 4.133 0.266 RESID 170 (L): C 177.364 177.364 177.618 -0.254 RESID 170 (L): CA 55.290 55.290 58.197 -2.907 RESID 170 (L): CB 42.424 42.424 42.419 0.005 RESID 170 (L): H 8.181 8.181 7.426 0.755 RESID 171 (E): N 120.823 120.823 115.316 5.507 RESID 171 (E): C 176.255 176.255 178.538 -2.283 RESID 171 (E): CA 56.725 56.725 58.459 -1.734 RESID 171 (E): CB 30.289 30.289 29.409 0.880 RESID 171 (E): H 8.352 8.352 8.537 -0.185 N HA C CA CB H RESID 3 (Q): ----- 0.226 1.169 -2.150 0.764 ----- RESID 4 (S): 2.500 0.223 -0.440 -1.911 1.636 0.042 RESID 5 (N): 0.828 0.156 -0.336 -0.071 0.154 0.425 RESID 6 (R): -0.590 -0.267 -0.529 0.698 -0.688 0.435 RESID 7 (E): -2.550 -0.187 0.126 0.318 0.556 0.283 RESID 8 (L): 0.565 -0.108 -0.864 0.406 0.458 -0.625 RESID 9 (V): -1.092 -0.009 -1.021 2.151 1.546 0.518 RESID 10 (V): -3.995 -0.341 0.392 -0.232 -0.021 -0.289 RESID 11 (D): 2.552 -0.248 0.218 2.645 2.293 -0.299 RESID 12 (F): 1.383 -0.333 1.476 2.667 -0.055 0.859 RESID 13 (L): -3.494 0.118 0.383 0.360 0.160 0.244 RESID 14 (S): 0.146 0.146 0.828 1.088 -0.159 0.248 RESID 15 (Y): 1.643 0.255 1.182 -1.604 -0.321 0.769 RESID 16 (K): 1.451 -0.189 1.440 -1.398 -2.739 0.821 RESID 17 (L): -2.135 -0.001 1.390 0.260 -0.692 0.086 RESID 18 (S): 3.988 0.443 2.496 0.799 -0.530 0.382 RESID 19 (Q): 3.284 -0.023 -0.314 0.494 0.057 0.320 RESID 20 (K): -0.168 0.193 -0.533 -1.704 0.265 -0.354 RESID 21 (G): -1.593 ----- -0.063 0.062 ----- 0.122 RESID 22 (Y): 0.057 0.231 0.086 -0.012 0.452 -0.298 RESID 23 (S): -3.739 0.192 -0.441 -0.758 1.057 -0.312 RESID 24 (W): -1.167 -0.062 0.599 0.069 1.089 -0.212 RESID 25 (S): -0.702 0.133 0.163 -0.510 0.619 0.188 RESID 26 (Q): 0.566 -0.098 -0.749 -0.469 0.011 0.418 RESID 27 (F): -0.333 0.175 -1.018 -1.216 0.398 0.330 RESID 28 (S): -1.494 -0.118 0.137 0.334 -0.219 -0.030 RESID 29 (D): -5.751 -0.013 -0.656 -0.100 0.216 -0.220 RESID 30 (V): -5.195 0.440 -1.003 -3.624 1.054 -0.244 RESID 31 (E): 7.601 0.036 -2.259 -1.671 1.480 -0.041 RESID 32 (E): 4.046 0.110 -0.992 -1.548 0.999 -0.127 RESID 33 (N): 1.815 -0.139 1.386 0.607 -0.414 0.828 RESID 34 (R): -1.279 -0.076 -0.249 -0.435 1.208 -0.037 RESID 35 (T): -1.555 -0.163 0.067 0.860 0.345 -0.109 RESID 36 (E): -4.999 -0.139 -0.538 1.032 0.272 -0.321 RESID 37 (A): -3.728 0.194 -0.169 -0.170 -0.223 -0.031 RESID 38 (P): ----- -0.120 0.971 0.940 -0.319 ----- RESID 39 (E): -3.190 -0.197 0.118 1.044 0.968 0.056 RESID 40 (G): -2.599 ----- 0.002 1.113 ----- 0.313 RESID 41 (T): -2.297 0.311 -0.682 -3.148 0.821 -0.246 RESID 42 (E): 3.876 0.041 -0.613 -0.603 0.875 0.261 RESID 43 (S): -0.088 0.290 -0.515 -2.416 0.812 0.031 RESID 44 (E): 3.416 -0.247 0.365 1.187 0.383 0.340 RESID 45 (A): -1.845 -0.097 1.338 0.382 -0.049 0.824 RESID 46 (V): -0.532 0.005 -0.091 0.237 0.760 -0.363 RESID 47 (K): -1.005 -0.041 0.343 0.101 0.465 -0.079 RESID 48 (Q): -1.300 -0.427 -0.160 1.187 -0.275 0.844 RESID 49 (A): -4.250 0.217 0.304 -0.097 0.355 -0.614 RESID 50 (L): 3.063 0.161 0.058 1.876 2.389 -0.134 RESID 51 (R): -1.550 -0.426 -0.010 1.259 0.889 0.495 RESID 52 (E): -2.810 0.005 1.063 0.435 -0.127 -0.063 RESID 53 (A): 0.918 0.222 1.952 0.023 1.335 0.337 RESID 54 (G): 2.523 ----- -0.554 -0.143 ----- 0.603 RESID 55 (D): 1.717 ----- 0.879 0.531 -1.410 0.473 RESID 56 (E): -0.110 0.007 -0.029 0.612 0.242 0.600 RESID 57 (F): 0.968 -0.013 -0.647 -0.029 0.550 -0.085 RESID 58 (E): -2.993 -0.099 -0.403 -0.723 0.113 -0.267 RESID 59 (L): -2.795 -0.065 -0.289 -0.532 0.816 -0.182 RESID 60 (R): -2.667 -0.125 0.087 0.445 0.417 -0.272 RESID 61 (Y): 2.014 0.080 0.529 -0.446 -1.179 0.209 RESID 62 (R): -1.805 0.020 0.483 -1.278 -0.107 -0.268 RESID 63 (R): ----- 0.088 -1.230 -1.241 0.228 ----- RESID 64 (A): 0.090 -0.113 0.436 -0.303 0.293 -0.231 RESID 65 (F): -4.120 0.321 -0.112 -3.586 -0.541 -0.114 RESID 66 (S): 1.259 -0.047 0.057 0.655 0.249 -0.405 RESID 67 (D): -0.599 -0.100 -0.434 0.161 -0.850 0.506 RESID 68 (L): 0.401 -0.053 1.274 0.790 0.430 -0.484 RESID 69 (T): 0.768 0.411 1.549 0.981 0.305 0.742 RESID 70 (S): 0.154 0.158 -1.142 -0.857 0.064 0.215 RESID 71 (Q): -1.725 -0.058 -0.644 -0.257 0.730 0.097 RESID 72 (L): 0.630 -0.092 -1.603 1.901 1.847 0.342 RESID 73 (H): ----- 0.240 -0.835 -2.340 -0.676 ----- RESID 74 (I): -6.336 0.067 ----- 0.615 0.578 0.311 RESID 75 (T): -2.365 -0.369 ----- ----- ----- -0.016 RESID 77 (G): ----- ----- ----- -0.184 ----- ----- RESID 78 (T): 16.111 -0.223 ----- ----- ----- 0.926 RESID 79 (A): ----- 0.367 1.165 0.158 0.340 ----- RESID 80 (Y): 0.712 1.194 -0.098 -0.300 -0.106 0.477 RESID 81 (Q): -3.210 0.033 0.298 0.831 0.324 -0.148 RESID 82 (S): -1.250 0.154 ----- 0.922 0.646 -0.037 RESID 83 (F): ----- -0.070 -1.486 0.543 0.292 ----- RESID 84 (E): 1.119 -0.085 -1.527 -0.248 1.553 0.226 RESID 85 (Q): -1.870 -0.042 0.775 0.867 0.057 0.094 RESID 86 (V): 1.925 -0.111 -0.205 1.278 -0.552 0.014 RESID 87 (V): 2.551 -0.521 0.197 1.239 0.325 0.437 RESID 88 (N): -2.689 -0.330 2.285 0.020 -1.044 -0.119 RESID 89 (E): -0.371 -0.108 1.031 0.685 -0.270 -0.300 RESID 90 (L): 1.162 -0.221 -0.145 0.164 -0.534 0.071 RESID 91 (F): -6.197 0.498 -1.419 -4.035 0.126 -0.482 RESID 92 (R): 5.013 -0.179 0.421 0.962 0.284 -1.287 RESID 93 (D): -0.457 0.221 -0.511 0.556 0.017 1.144 RESID 94 (G): 1.836 ----- -2.010 -0.660 ----- 0.189 RESID 95 (V): 2.439 0.228 -0.081 -0.260 0.855 1.087 RESID 96 (N): -9.098 -0.202 -0.143 0.411 0.333 -1.401 RESID 97 (W): -0.776 -0.014 -0.422 1.220 1.061 -0.237 RESID 98 (G): -1.260 ----- 1.371 0.763 ----- -0.068 RESID 99 (R): -0.988 -0.084 -0.884 0.993 1.824 0.175 RESID 100 (I): 0.800 0.164 0.584 1.786 -0.542 0.584 RESID 101 (V): 1.441 0.121 0.070 1.110 0.589 0.931 RESID 102 (A): -0.477 0.542 0.044 0.881 1.188 -0.149 RESID 103 (F): 0.320 -0.059 -1.083 -0.525 -0.547 0.226 RESID 104 (F): 3.791 -0.749 -0.252 2.412 -1.749 -0.228 RESID 105 (S): -1.351 -0.107 0.870 1.486 0.367 0.212 RESID 106 (F): 3.059 -0.310 -1.688 0.369 0.742 0.922 RESID 107 (G): -0.146 ----- -0.098 0.954 ----- 0.137 RESID 108 (G): -1.346 ----- -0.238 1.581 ----- 0.943 RESID 109 (A): 1.240 -0.229 2.143 0.950 -1.178 0.584 RESID 110 (L): -0.623 -0.034 1.088 -0.959 0.794 -0.292 RESID 111 (C): 2.860 -0.209 -0.850 2.132 0.468 -0.486 RESID 112 (V): -3.687 -0.362 -0.488 0.177 0.030 0.859 RESID 113 (E): -0.173 0.163 -0.844 -0.326 0.485 -0.210 RESID 114 (S): -1.987 -0.236 -0.615 0.645 -0.648 -0.246 RESID 115 (V): -0.475 -0.211 1.745 0.751 0.221 0.169 RESID 116 (D): 2.100 0.000 0.678 0.891 -0.091 0.283 RESID 117 (K): -2.091 -0.010 -0.401 0.426 0.451 0.306 RESID 118 (E): -0.135 0.114 0.399 -0.146 -0.275 -0.083 RESID 119 (M): 0.874 0.171 1.306 -0.454 0.644 0.029 RESID 120 (Q): -0.723 -0.342 0.035 1.640 -1.149 0.518 RESID 121 (V): -1.145 0.242 -0.720 -0.138 -0.240 0.016 RESID 122 (L): -3.196 -0.016 -0.376 -2.186 -0.100 0.504 RESID 123 (V): 1.243 -0.157 -0.065 2.062 -0.506 -0.061 RESID 124 (S): -3.163 -0.267 0.582 0.233 -0.373 0.813 RESID 125 (R): 2.689 -0.049 -1.949 0.728 0.290 -0.225 RESID 126 (I): -2.045 -0.377 0.839 -0.310 0.239 0.036 RESID 127 (A): -1.193 0.021 0.294 0.235 0.545 0.167 RESID 128 (A): -0.784 0.189 1.525 0.361 -0.677 0.062 RESID 129 (W): 2.160 ----- 0.528 -1.205 0.531 0.752 RESID 130 (M): -0.789 -0.305 -0.565 0.353 2.749 0.244 RESID 131 (A): -0.762 -0.117 -3.360 0.975 -0.533 0.141 RESID 132 (T): -0.246 -0.024 -1.172 -0.338 0.619 0.395 RESID 133 (Y): -0.480 -0.462 1.738 1.836 0.570 0.081 RESID 134 (L): -0.800 -0.103 -0.068 1.304 0.946 0.102 RESID 135 (N): 1.291 -0.185 -0.579 0.714 0.589 0.021 RESID 136 (D): -2.404 -0.267 -0.124 -0.146 -0.542 0.174 RESID 137 (H): -5.380 0.287 -0.777 -1.828 0.385 0.331 RESID 138 (L): -3.213 0.249 -1.499 -1.063 1.214 -0.690 RESID 139 (E): 1.709 0.472 -2.147 -1.340 -0.230 -0.091 RESID 140 (P): ----- 0.066 0.561 0.851 -0.649 ----- RESID 141 (W): -1.022 -0.537 1.640 1.236 -1.052 -0.449 RESID 142 (I): 2.424 -0.422 0.810 0.903 0.743 0.637 RESID 143 (Q): -1.070 -0.048 1.017 0.047 0.047 0.085 RESID 144 (E): 0.794 0.056 -0.883 -0.455 0.564 -0.108 RESID 145 (N): 1.419 -0.058 -1.402 0.364 -1.158 -0.251 RESID 146 (G): -1.652 ----- 2.060 0.924 ----- -0.335 RESID 147 (G): 0.534 ----- -0.730 0.052 ----- 0.955 RESID 148 (W): -3.825 -0.005 0.688 0.541 0.014 0.488 RESID 149 (D): -0.816 0.142 1.449 0.194 -0.282 -0.510 RESID 150 (T): 1.450 0.081 -0.743 0.713 -0.408 0.192 RESID 151 (F): 0.621 1.030 0.447 1.636 -0.821 -0.459 RESID 152 (V): -0.963 -0.309 0.513 0.761 1.112 -0.669 RESID 153 (E): 1.887 -0.072 0.501 0.754 0.036 -0.320 RESID 154 (L): -0.855 -0.030 0.446 0.681 0.910 0.570 RESID 155 (Y): 0.066 -0.167 1.723 1.502 0.211 0.436 RESID 156 (G): 1.639 ----- 0.358 0.826 ----- 0.813 RESID 157 (N): -4.394 0.270 -0.813 -1.852 0.492 -0.269 RESID 158 (N): -1.120 0.181 -1.463 -3.071 1.084 0.078 RESID 159 (A): 2.139 0.069 -0.548 -0.598 0.500 0.184 RESID 160 (A): 0.376 0.215 -0.985 -1.698 0.161 -0.339 RESID 161 (A): 3.237 0.090 -0.459 -1.000 0.385 0.121 RESID 162 (E): 2.146 -0.032 -0.048 -0.363 -0.069 0.728 RESID 163 (S): 1.905 -0.108 -1.229 -0.319 -0.734 -0.063 RESID 164 (R): -1.502 0.165 -1.028 -2.120 0.346 0.147 RESID 165 (K): 3.559 -0.076 0.825 -0.444 1.224 0.349 RESID 166 (G): 2.483 ----- 0.337 0.826 ----- 0.613 RESID 167 (Q): -0.355 0.194 -2.519 -2.348 0.684 0.479 RESID 168 (E): 2.895 -0.010 -0.357 -1.205 0.838 -0.203 RESID 169 (R): 3.433 -0.291 1.213 0.306 0.553 0.165 RESID 170 (L): 1.069 0.266 -0.254 -2.907 0.005 0.755 RESID 171 (E): 5.507 ----- -2.283 -1.734 0.880 -0.185 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 161 Average Difference: 0.124 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 178 Average Difference: -0.017 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 163 Average Difference: 0.030 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 167 Average Difference: -0.044 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 155 Average Difference: -0.266 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 161 Average Difference: -0.119 +/- 0.438 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 114.590 7.673 RESID 2 (S): HA 4.270 4.270 4.913 -0.643 RESID 2 (S): CA 59.961 59.961 58.358 1.603 RESID 2 (S): CB 64.958 64.958 64.177 0.781 RESID 2 (S): H 7.955 7.955 8.464 -0.509 RESID 3 (Q): HA 4.387 4.387 4.006 0.381 RESID 3 (Q): C 179.078 179.078 178.024 1.054 RESID 3 (Q): CA 56.616 56.616 59.699 -3.083 RESID 3 (Q): CB 29.224 29.224 28.758 0.466 RESID 4 (S): N 117.102 117.102 113.916 3.186 RESID 4 (S): HA 4.465 4.465 4.174 0.291 RESID 4 (S): C 175.930 175.930 175.985 -0.055 RESID 4 (S): CA 58.994 58.994 60.892 -1.898 RESID 4 (S): CB 63.490 63.490 62.694 0.796 RESID 4 (S): H 8.647 8.647 8.720 -0.073 RESID 5 (N): N 122.476 122.476 120.942 1.534 RESID 5 (N): HA 4.744 4.744 4.585 0.159 RESID 5 (N): C 177.378 177.378 177.215 0.163 RESID 5 (N): CA 56.150 56.150 55.913 0.236 RESID 5 (N): CB 38.363 38.363 38.065 0.298 RESID 5 (N): H 8.603 8.603 8.146 0.457 RESID 6 (R): N 120.024 120.024 121.295 -1.271 RESID 6 (R): HA 3.927 3.927 3.953 -0.026 RESID 6 (R): C 177.331 177.331 177.846 -0.515 RESID 6 (R): CA 59.861 59.861 59.655 0.206 RESID 6 (R): CB 29.756 29.756 30.188 -0.432 RESID 6 (R): H 8.252 8.252 8.535 -0.283 RESID 7 (E): N 117.799 117.799 119.077 -1.278 RESID 7 (E): HA 3.907 3.907 4.072 -0.165 RESID 7 (E): C 179.388 179.388 179.279 0.109 RESID 7 (E): CA 59.380 59.380 59.089 0.291 RESID 7 (E): CB 29.624 29.624 28.922 0.702 RESID 7 (E): H 7.953 7.953 7.953 0.000 RESID 8 (L): N 119.794 119.794 118.981 0.813 RESID 8 (L): HA 3.875 3.875 4.070 -0.195 RESID 8 (L): C 178.368 178.368 179.432 -1.064 RESID 8 (L): CA 58.116 58.116 57.776 0.340 RESID 8 (L): CB 41.926 41.926 41.606 0.320 RESID 8 (L): H 7.726 7.726 7.369 0.357 RESID 9 (V): N 117.818 117.818 118.655 -0.837 RESID 9 (V): HA 3.678 3.678 3.355 0.323 RESID 9 (V): C 177.085 177.085 177.876 -0.791 RESID 9 (V): CA 67.766 67.766 66.079 1.687 RESID 9 (V): CB 32.429 32.429 31.596 0.833 RESID 9 (V): H 7.765 7.765 7.082 0.683 RESID 10 (V): N 117.317 117.317 120.346 -3.029 RESID 10 (V): HA 2.926 2.926 3.204 -0.278 RESID 10 (V): C 178.588 178.588 177.773 0.815 RESID 10 (V): CA 67.029 67.029 66.792 0.237 RESID 10 (V): CB 31.401 31.401 30.695 0.706 RESID 10 (V): H 8.333 8.333 8.463 -0.130 RESID 11 (D): N 120.859 120.859 119.555 1.304 RESID 11 (D): HA 4.083 4.083 4.243 -0.160 RESID 11 (D): C 177.495 177.495 178.582 -1.087 RESID 11 (D): CA 58.947 58.947 57.529 1.418 RESID 11 (D): CB 43.345 43.345 40.900 2.445 RESID 11 (D): H 8.070 8.070 8.353 -0.283 RESID 12 (F): N 120.293 120.293 119.477 0.816 RESID 12 (F): HA 3.953 3.953 4.174 -0.221 RESID 12 (F): C 178.083 178.083 177.069 1.014 RESID 12 (F): CA 63.221 63.221 61.442 1.779 RESID 12 (F): CB 40.134 40.134 39.442 0.692 RESID 12 (F): H 8.327 8.327 7.330 0.997 RESID 13 (L): N 116.845 116.845 119.905 -3.060 RESID 13 (L): HA 3.990 3.990 3.980 0.010 RESID 13 (L): C 179.454 179.454 178.981 0.473 RESID 13 (L): CA 58.291 58.291 57.754 0.537 RESID 13 (L): CB 41.739 41.739 41.388 0.351 RESID 13 (L): H 8.907 8.907 8.479 0.428 RESID 14 (S): N 114.306 114.306 114.571 -0.265 RESID 14 (S): HA 4.257 4.257 4.116 0.141 RESID 14 (S): C 177.281 177.281 176.522 0.759 RESID 14 (S): CA 62.641 62.641 61.529 1.113 RESID 14 (S): CB 62.594 62.594 63.087 -0.493 RESID 14 (S): H 8.503 8.503 8.365 0.138 RESID 15 (Y): N 124.988 124.988 122.077 2.911 RESID 15 (Y): HA 4.388 4.388 4.178 0.210 RESID 15 (Y): C 178.247 178.247 177.214 1.033 RESID 15 (Y): CA 60.311 60.311 61.869 -1.558 RESID 15 (Y): CB 37.990 37.990 38.271 -0.281 RESID 15 (Y): H 8.252 8.252 8.075 0.177 RESID 16 (K): N 120.256 120.256 118.939 1.317 RESID 16 (K): HA 3.829 3.829 3.996 -0.167 RESID 16 (K): C 180.272 180.272 178.993 1.279 RESID 16 (K): CA 57.063 57.063 58.179 -1.116 RESID 16 (K): CB 29.849 29.849 32.136 -2.287 RESID 16 (K): H 8.331 8.331 7.408 0.923 RESID 17 (L): N 118.564 118.564 120.618 -2.054 RESID 17 (L): HA 4.075 4.075 4.063 0.012 RESID 17 (L): C 179.917 179.917 178.914 1.003 RESID 17 (L): CA 58.693 58.693 58.654 0.039 RESID 17 (L): CB 41.178 41.178 41.853 -0.675 RESID 17 (L): H 8.726 8.726 8.667 0.059 RESID 18 (S): N 117.861 117.861 113.945 3.916 RESID 18 (S): HA 4.696 4.696 4.389 0.307 RESID 18 (S): C 178.612 178.612 176.281 2.331 RESID 18 (S): CA 61.783 61.783 60.587 1.196 RESID 18 (S): CB 62.613 62.613 63.072 -0.459 RESID 18 (S): H 8.394 8.394 8.538 -0.144 RESID 19 (Q): N 122.899 122.899 119.979 2.920 RESID 19 (Q): HA 4.017 4.017 3.990 0.027 RESID 19 (Q): C 177.237 177.237 177.501 -0.264 RESID 19 (Q): CA 58.536 58.536 58.087 0.449 RESID 19 (Q): CB 28.795 28.795 28.579 0.216 RESID 19 (Q): H 7.691 7.691 7.327 0.364 RESID 20 (K): N 116.425 116.425 116.217 0.208 RESID 20 (K): HA 4.425 4.425 4.199 0.226 RESID 20 (K): C 175.581 175.581 176.098 -0.517 RESID 20 (K): CA 54.032 54.032 55.772 -1.740 RESID 20 (K): CB 32.659 32.659 32.373 0.286 RESID 20 (K): H 7.268 7.268 7.569 -0.301 RESID 21 (G): N 105.593 105.593 106.591 -0.998 RESID 21 (G): C 174.012 174.012 174.214 -0.202 RESID 21 (G): CA 45.316 45.316 45.039 0.277 RESID 21 (G): H 7.620 7.620 7.560 0.060 RESID 22 (Y): N 119.884 119.884 119.888 -0.004 RESID 22 (Y): HA 5.047 5.047 4.793 0.254 RESID 22 (Y): C 175.024 175.024 174.936 0.088 RESID 22 (Y): CA 55.645 55.645 55.706 -0.062 RESID 22 (Y): CB 40.969 40.969 39.942 1.027 RESID 22 (Y): H 7.892 7.892 7.982 -0.090 RESID 23 (S): N 115.410 115.410 116.932 -1.522 RESID 23 (S): HA 4.863 4.863 4.770 0.093 RESID 23 (S): C 174.483 174.483 175.578 -1.095 RESID 23 (S): CA 56.776 56.776 55.929 0.847 RESID 23 (S): CB 64.778 64.778 64.016 0.762 RESID 23 (S): H 8.561 8.561 8.753 -0.192 RESID 24 (W): N 127.533 127.533 129.775 -2.242 RESID 24 (W): HA 4.346 4.346 4.789 -0.443 RESID 24 (W): C 176.876 176.876 176.573 0.303 RESID 24 (W): CA 60.051 60.051 59.370 0.681 RESID 24 (W): CB 30.824 30.824 29.841 0.983 RESID 24 (W): H 9.026 9.026 9.379 -0.353 RESID 25 (S): N 112.236 112.236 114.140 -1.904 RESID 25 (S): HA 4.104 4.104 4.032 0.072 RESID 25 (S): C 175.164 175.164 174.983 0.181 RESID 25 (S): CA 60.033 60.033 61.229 -1.196 RESID 25 (S): CB 62.931 62.931 62.499 0.432 RESID 25 (S): H 8.236 8.236 7.667 0.569 RESID 26 (Q): N 119.530 119.530 118.706 0.824 RESID 26 (Q): HA 3.895 3.895 3.933 -0.038 RESID 26 (Q): C 176.075 176.075 176.858 -0.783 RESID 26 (Q): CA 56.959 56.959 57.387 -0.428 RESID 26 (Q): CB 28.764 28.764 28.603 0.161 RESID 26 (Q): H 7.467 7.467 7.105 0.362 RESID 27 (F): N 116.668 116.668 116.343 0.325 RESID 27 (F): HA 4.594 4.594 4.428 0.166 RESID 27 (F): C 175.107 175.107 175.480 -0.373 RESID 27 (F): CA 56.629 56.629 57.632 -1.003 RESID 27 (F): CB 39.909 39.909 39.344 0.565 RESID 27 (F): H 7.343 7.343 6.935 0.408 RESID 28 (S): N 114.121 114.121 114.401 -0.280 RESID 28 (S): HA 4.151 4.151 4.367 -0.216 RESID 28 (S): C 173.703 173.703 173.295 0.408 RESID 28 (S): CA 57.662 57.662 57.318 0.344 RESID 28 (S): CB 63.931 63.931 64.860 -0.929 RESID 28 (S): H 7.336 7.336 7.063 0.273 RESID 29 (D): N 122.733 122.733 125.689 -2.956 RESID 29 (D): HA 4.601 4.601 4.556 0.045 RESID 29 (D): C 176.320 176.320 176.114 0.206 RESID 29 (D): CA 54.194 54.194 54.825 -0.631 RESID 29 (D): CB 41.145 41.145 40.958 0.187 RESID 29 (D): H 8.370 8.370 8.614 -0.244 RESID 30 (V): N 119.197 119.197 123.236 -4.039 RESID 30 (V): HA 4.096 4.096 3.665 0.431 RESID 30 (V): C 176.232 176.232 176.964 -0.732 RESID 30 (V): CA 62.417 62.417 66.127 -3.710 RESID 30 (V): CB 33.024 33.024 32.465 0.559 RESID 30 (V): H 7.968 7.968 8.039 -0.071 RESID 31 (E): N 124.470 124.470 117.133 7.337 RESID 31 (E): HA 4.260 4.260 4.166 0.094 RESID 31 (E): C 176.526 176.526 177.656 -1.130 RESID 31 (E): CA 56.706 56.706 58.303 -1.597 RESID 31 (E): CB 30.250 30.250 29.277 0.973 RESID 31 (E): H 8.502 8.502 8.505 -0.003 RESID 32 (E): N 122.145 122.145 118.052 4.093 RESID 32 (E): HA 4.233 4.233 4.226 0.007 RESID 32 (E): C 176.172 176.172 176.285 -0.113 RESID 32 (E): CA 56.732 56.732 57.305 -0.573 RESID 32 (E): CB 30.643 30.643 29.675 0.968 RESID 32 (E): H 8.426 8.426 8.136 0.290 RESID 33 (N): N 119.562 119.562 117.162 2.400 RESID 33 (N): HA 4.708 4.708 4.791 -0.083 RESID 33 (N): C 174.983 174.983 173.670 1.313 RESID 33 (N): CA 53.360 53.360 53.310 0.050 RESID 33 (N): CB 38.994 38.994 38.853 0.141 RESID 33 (N): H 8.503 8.503 7.528 0.975 RESID 34 (R): N 122.040 122.040 124.653 -2.613 RESID 34 (R): HA 4.411 4.411 4.541 -0.130 RESID 34 (R): C 176.470 176.470 176.003 0.467 RESID 34 (R): CA 56.151 56.151 56.120 0.031 RESID 34 (R): CB 30.891 30.891 28.725 2.166 RESID 34 (R): H 8.330 8.330 8.514 -0.184 RESID 35 (T): N 115.850 115.850 115.868 -0.018 RESID 35 (T): HA 4.329 4.329 4.483 -0.154 RESID 35 (T): C 174.429 174.429 174.625 -0.196 RESID 35 (T): CA 62.079 62.079 61.953 0.126 RESID 35 (T): CB 69.825 69.825 68.746 1.079 RESID 35 (T): H 8.283 8.283 8.204 0.079 RESID 36 (E): N 123.074 123.074 127.446 -4.372 RESID 36 (E): HA 4.311 4.311 4.429 -0.118 RESID 36 (E): C 175.641 175.641 176.294 -0.653 RESID 36 (E): CA 56.396 56.396 55.773 0.623 RESID 36 (E): CB 30.379 30.379 30.983 -0.605 RESID 36 (E): H 8.402 8.402 8.560 -0.158 RESID 37 (A): N 126.190 126.190 127.439 -1.249 RESID 37 (A): HA 4.613 4.613 4.506 0.107 RESID 37 (A): C 175.419 175.419 175.773 -0.354 RESID 37 (A): CA 50.532 50.532 50.598 -0.066 RESID 37 (A): CB 18.633 18.633 18.416 0.216 RESID 37 (A): H 8.314 8.314 8.334 -0.020 RESID 38 (P): HA 4.427 4.427 4.479 -0.052 RESID 38 (P): C 177.029 177.029 176.328 0.701 RESID 38 (P): CA 63.216 63.216 62.541 0.675 RESID 38 (P): CB 32.134 32.134 32.437 -0.303 RESID 39 (E): N 121.295 121.295 123.399 -2.104 RESID 39 (E): HA 4.301 4.301 4.251 0.050 RESID 39 (E): C 177.079 177.079 176.533 0.546 RESID 39 (E): CA 56.836 56.836 56.424 0.412 RESID 39 (E): CB 30.441 30.441 29.667 0.774 RESID 39 (E): H 8.640 8.640 8.532 0.108 RESID 40 (G): N 110.317 110.317 112.567 -2.250 RESID 40 (G): C 174.602 174.602 174.987 -0.385 RESID 40 (G): CA 45.485 45.485 44.337 1.148 RESID 40 (G): H 8.521 8.521 8.087 0.434 RESID 41 (T): N 113.178 113.178 118.783 -5.605 RESID 41 (T): HA 4.385 4.385 4.013 0.372 RESID 41 (T): C 175.499 175.499 176.656 -1.157 RESID 41 (T): CA 62.273 62.273 65.677 -3.404 RESID 41 (T): CB 69.917 69.917 68.909 1.008 RESID 41 (T): H 8.268 8.268 8.475 -0.207 RESID 42 (E): N 123.140 123.140 120.413 2.727 RESID 42 (E): HA 4.371 4.371 4.419 -0.048 RESID 42 (E): C 177.161 177.161 178.564 -1.403 RESID 42 (E): CA 57.492 57.492 58.258 -0.765 RESID 42 (E): CB 29.924 29.924 29.184 0.740 RESID 42 (E): H 8.847 8.847 8.670 0.177 RESID 43 (S): N 115.679 115.679 115.357 0.322 RESID 43 (S): HA 4.430 4.430 4.057 0.373 RESID 43 (S): C 175.673 175.673 176.812 -1.139 RESID 43 (S): CA 58.925 58.925 61.651 -2.726 RESID 43 (S): CB 63.710 63.710 62.324 1.386 RESID 43 (S): H 8.510 8.510 8.519 -0.009 RESID 44 (E): N 123.102 123.102 119.819 3.283 RESID 44 (E): HA 3.992 3.992 4.169 -0.177 RESID 44 (E): C 177.924 177.924 178.229 -0.305 RESID 44 (E): CA 59.074 59.074 58.410 0.664 RESID 44 (E): CB 29.413 29.413 29.206 0.207 RESID 44 (E): H 8.350 8.350 7.776 0.574 RESID 45 (A): N 120.958 120.958 122.656 -1.698 RESID 45 (A): HA 4.131 4.131 4.259 -0.128 RESID 45 (A): C 180.641 180.641 179.641 1.000 RESID 45 (A): CA 55.157 55.157 54.742 0.415 RESID 45 (A): CB 18.575 18.575 18.762 -0.187 RESID 45 (A): H 8.227 8.227 7.645 0.582 RESID 46 (V): N 118.867 118.867 120.072 -1.205 RESID 46 (V): HA 3.496 3.496 3.643 -0.147 RESID 46 (V): C 176.724 176.724 176.870 -0.146 RESID 46 (V): CA 66.189 66.189 65.585 0.604 RESID 46 (V): CB 31.811 31.811 30.678 1.133 RESID 46 (V): H 7.569 7.569 8.414 -0.845 RESID 47 (K): N 117.922 117.922 119.190 -1.268 RESID 47 (K): HA 3.719 3.719 3.838 -0.119 RESID 47 (K): C 178.888 178.888 178.835 0.053 RESID 47 (K): CA 59.801 59.801 59.942 -0.141 RESID 47 (K): CB 32.514 32.514 31.974 0.539 RESID 47 (K): H 7.437 7.437 8.030 -0.593 RESID 48 (Q): N 116.490 116.490 118.422 -1.932 RESID 48 (Q): HA 3.712 3.712 4.092 -0.380 RESID 48 (Q): C 177.625 177.625 177.676 -0.051 RESID 48 (Q): CA 59.027 59.027 58.315 0.712 RESID 48 (Q): CB 28.103 28.103 28.710 -0.607 RESID 48 (Q): H 8.168 8.168 7.432 0.736 RESID 49 (A): N 120.362 120.362 124.191 -3.829 RESID 49 (A): HA 4.227 4.227 3.923 0.304 RESID 49 (A): C 179.807 179.807 179.535 0.272 RESID 49 (A): CA 54.930 54.930 55.309 -0.379 RESID 49 (A): CB 18.708 18.708 18.306 0.402 RESID 49 (A): H 7.789 7.789 8.417 -0.628 RESID 50 (L): N 120.591 120.591 117.284 3.307 RESID 50 (L): HA 4.151 4.151 4.063 0.088 RESID 50 (L): C 179.225 179.225 179.385 -0.160 RESID 50 (L): CA 58.581 58.581 57.478 1.103 RESID 50 (L): CB 42.279 42.279 40.438 1.841 RESID 50 (L): H 8.491 8.491 8.722 -0.231 RESID 51 (R): N 118.934 118.934 119.592 -0.658 RESID 51 (R): HA 3.772 3.772 3.985 -0.213 RESID 51 (R): C 178.618 178.618 178.837 -0.219 RESID 51 (R): CA 60.954 60.954 59.714 1.240 RESID 51 (R): CB 30.888 30.888 29.829 1.059 RESID 51 (R): H 8.170 8.170 7.562 0.608 RESID 52 (E): N 116.532 116.532 118.770 -2.238 RESID 52 (E): HA 4.156 4.156 4.087 0.069 RESID 52 (E): C 179.937 179.937 178.542 1.395 RESID 52 (E): CA 59.383 59.383 58.522 0.861 RESID 52 (E): CB 29.640 29.640 29.263 0.377 RESID 52 (E): H 7.914 7.914 7.799 0.115 RESID 53 (A): N 123.226 123.226 121.616 1.610 RESID 53 (A): HA 4.473 4.473 3.286 1.187 RESID 53 (A): C 181.683 181.683 179.712 1.971 RESID 53 (A): CA 55.114 55.114 54.506 0.608 RESID 53 (A): CB 19.476 19.476 18.071 1.405 RESID 53 (A): H 8.902 8.902 8.455 0.447 RESID 54 (G): N 108.711 108.711 105.432 3.279 RESID 54 (G): C 175.330 175.330 175.762 -0.432 RESID 54 (G): CA 47.111 47.111 47.027 0.084 RESID 54 (G): H 9.186 9.186 8.561 0.625 RESID 55 (D): N 122.891 122.891 121.118 1.773 RESID 55 (D): C 179.023 179.023 177.859 1.164 RESID 55 (D): CA 57.752 57.752 56.873 0.878 RESID 55 (D): CB 39.839 39.839 41.266 -1.427 RESID 55 (D): H 8.224 8.224 7.468 0.756 RESID 56 (E): N 120.753 120.753 120.644 0.109 RESID 56 (E): HA 4.180 4.180 4.078 0.102 RESID 56 (E): C 178.472 178.472 178.774 -0.302 RESID 56 (E): CA 59.600 59.600 58.977 0.623 RESID 56 (E): CB 29.782 29.782 29.612 0.170 RESID 56 (E): H 8.282 8.282 7.596 0.686 RESID 57 (F): N 121.604 121.604 119.773 1.831 RESID 57 (F): HA 4.341 4.341 4.241 0.100 RESID 57 (F): C 177.008 177.008 177.406 -0.398 RESID 57 (F): CA 61.915 61.915 62.124 -0.209 RESID 57 (F): CB 40.025 40.025 39.682 0.343 RESID 57 (F): H 8.671 8.671 8.867 -0.196 RESID 58 (E): N 116.765 116.765 119.330 -2.565 RESID 58 (E): HA 3.667 3.667 4.104 -0.437 RESID 58 (E): C 177.661 177.661 177.905 -0.244 RESID 58 (E): CA 58.795 58.795 58.931 -0.136 RESID 58 (E): CB 29.783 29.783 29.639 0.144 RESID 58 (E): H 8.136 8.136 7.843 0.293 RESID 59 (L): N 117.344 117.344 117.948 -0.604 RESID 59 (L): HA 4.201 4.201 4.244 -0.043 RESID 59 (L): C 178.953 178.953 177.985 0.968 RESID 59 (L): CA 56.973 56.973 56.497 0.476 RESID 59 (L): CB 42.976 42.976 41.774 1.202 RESID 59 (L): H 7.513 7.513 7.664 -0.151 RESID 60 (R): N 117.779 117.779 118.019 -0.240 RESID 60 (R): HA 3.957 3.957 4.162 -0.205 RESID 60 (R): C 177.342 177.342 176.832 0.510 RESID 60 (R): CA 57.901 57.901 56.931 0.970 RESID 60 (R): CB 31.153 31.153 31.476 -0.323 RESID 60 (R): H 8.072 8.072 7.191 0.881 RESID 61 (Y): N 119.056 119.056 117.444 1.612 RESID 61 (Y): HA 4.744 4.744 4.710 0.034 RESID 61 (Y): C 175.214 175.214 175.293 -0.079 RESID 61 (Y): CA 56.294 56.294 56.047 0.247 RESID 61 (Y): CB 37.024 37.024 37.579 -0.555 RESID 61 (Y): H 8.050 8.050 8.201 -0.151 RESID 62 (R): N 119.956 119.956 123.835 -3.879 RESID 62 (R): HA 4.058 4.058 4.032 0.026 RESID 62 (R): C 178.183 178.183 177.514 0.669 RESID 62 (R): CA 59.025 59.025 60.588 -1.563 RESID 62 (R): CB 30.139 30.139 30.392 -0.254 RESID 62 (R): H 7.419 7.419 8.500 -1.081 RESID 63 (R): HA 4.222 4.222 4.202 0.020 RESID 63 (R): C 177.387 177.387 178.298 -0.911 RESID 63 (R): CA 57.730 57.730 59.165 -1.435 RESID 63 (R): CB 29.179 29.179 29.543 -0.364 RESID 64 (A): N 122.003 122.003 121.949 0.054 RESID 64 (A): HA 4.100 4.100 4.228 -0.128 RESID 64 (A): C 179.975 179.975 179.532 0.443 RESID 64 (A): CA 54.579 54.579 54.761 -0.182 RESID 64 (A): CB 18.636 18.636 18.343 0.293 RESID 64 (A): H 7.868 7.868 7.860 0.008 RESID 65 (F): N 115.858 115.858 119.873 -4.015 RESID 65 (F): HA 4.800 4.800 4.485 0.315 RESID 65 (F): C 177.376 177.376 177.707 -0.331 RESID 65 (F): CA 58.222 58.222 61.537 -3.315 RESID 65 (F): CB 38.877 38.877 39.516 -0.639 RESID 65 (F): H 8.579 8.579 8.256 0.323 RESID 66 (S): N 116.942 116.942 115.290 1.652 RESID 66 (S): HA 4.223 4.223 4.175 0.048 RESID 66 (S): C 176.472 176.472 176.583 -0.111 RESID 66 (S): CA 61.764 61.764 61.290 0.474 RESID 66 (S): CB 63.012 63.012 63.181 -0.169 RESID 66 (S): H 8.232 8.232 8.690 -0.458 RESID 67 (D): N 121.623 121.623 122.770 -1.147 RESID 67 (D): HA 4.487 4.487 4.502 -0.015 RESID 67 (D): C 178.404 178.404 178.229 0.175 RESID 67 (D): CA 56.827 56.827 56.894 -0.067 RESID 67 (D): CB 40.176 40.176 41.152 -0.976 RESID 67 (D): H 8.476 8.476 7.845 0.631 RESID 68 (L): N 121.200 121.200 118.596 2.604 RESID 68 (L): HA 4.104 4.104 3.899 0.205 RESID 68 (L): C 179.046 179.046 178.552 0.494 RESID 68 (L): CA 57.972 57.972 57.453 0.519 RESID 68 (L): CB 42.555 42.555 41.629 0.926 RESID 68 (L): H 7.889 7.889 8.493 -0.604 RESID 69 (T): N 110.282 110.282 111.899 -1.617 RESID 69 (T): HA 4.086 4.086 3.739 0.347 RESID 69 (T): C 177.457 177.457 176.077 1.380 RESID 69 (T): CA 65.839 65.839 66.093 -0.254 RESID 69 (T): CB 68.442 68.442 68.064 0.378 RESID 69 (T): H 8.493 8.493 8.021 0.472 RESID 70 (S): N 116.582 116.582 115.043 1.539 RESID 70 (S): HA 4.330 4.330 4.272 0.058 RESID 70 (S): C 175.607 175.607 176.789 -1.182 RESID 70 (S): CA 60.676 60.676 60.676 -0.000 RESID 70 (S): CB 63.301 63.301 62.808 0.493 RESID 70 (S): H 7.754 7.754 7.500 0.254 RESID 71 (Q): N 119.129 119.129 120.566 -1.437 RESID 71 (Q): HA 4.108 4.108 4.276 -0.168 RESID 71 (Q): C 176.338 176.338 177.193 -0.855 RESID 71 (Q): CA 57.407 57.407 58.166 -0.759 RESID 71 (Q): CB 29.533 29.533 28.925 0.608 RESID 71 (Q): H 7.754 7.754 7.552 0.202 RESID 72 (L): N 118.804 118.804 119.037 -0.233 RESID 72 (L): HA 4.312 4.312 4.439 -0.127 RESID 72 (L): C 174.285 174.285 175.373 -1.088 RESID 72 (L): CA 55.437 55.437 53.133 2.304 RESID 72 (L): CB 43.888 43.888 42.458 1.430 RESID 72 (L): H 7.577 7.577 7.427 0.150 RESID 73 (H): HA 4.644 4.644 4.429 0.215 RESID 73 (H): C 174.452 174.452 175.320 -0.868 RESID 73 (H): CA 54.964 54.964 55.280 -0.316 RESID 73 (H): CB 28.747 28.747 29.299 -0.552 RESID 74 (I): N 122.470 122.470 126.024 -3.554 RESID 74 (I): HA 4.207 4.207 4.238 -0.031 RESID 74 (I): CA 61.962 61.962 60.861 1.101 RESID 74 (I): CB 38.952 38.952 38.216 0.736 RESID 74 (I): H 8.767 8.767 8.198 0.569 RESID 75 (T): N 120.535 120.535 122.973 -2.438 RESID 75 (T): HA 4.325 4.325 4.855 -0.530 RESID 75 (T): H 7.953 7.953 7.819 0.134 RESID 77 (G): CA 44.791 44.791 45.181 -0.390 RESID 78 (T): N 130.040 130.040 114.479 15.561 RESID 78 (T): HA 4.147 4.147 3.946 0.201 RESID 78 (T): H 8.795 8.795 7.888 0.907 RESID 79 (A): HA 4.827 4.827 4.010 0.817 RESID 79 (A): C 177.644 177.644 176.897 0.747 RESID 79 (A): CA 51.117 51.117 52.071 -0.954 RESID 79 (A): CB 21.518 21.518 18.558 2.960 RESID 80 (Y): N 121.374 121.374 120.981 0.393 RESID 80 (Y): HA 4.648 4.648 3.503 1.145 RESID 80 (Y): C 176.560 176.560 176.681 -0.121 RESID 80 (Y): CA 60.846 60.846 61.123 -0.277 RESID 80 (Y): CB 38.165 38.165 38.241 -0.076 RESID 80 (Y): H 8.858 8.858 8.465 0.393 RESID 81 (Q): N 115.124 115.124 118.298 -3.174 RESID 81 (Q): HA 3.802 3.802 3.780 0.022 RESID 81 (Q): C 178.330 178.330 177.880 0.450 RESID 81 (Q): CA 59.911 59.911 59.085 0.826 RESID 81 (Q): CB 28.016 28.016 27.609 0.407 RESID 81 (Q): H 8.532 8.532 8.660 -0.128 RESID 82 (S): N 114.423 114.423 115.422 -0.999 RESID 82 (S): HA 4.253 4.253 4.128 0.125 RESID 82 (S): CA 62.089 62.089 61.017 1.072 RESID 82 (S): CB 63.338 63.338 63.168 0.170 RESID 82 (S): H 7.356 7.356 7.447 -0.091 RESID 83 (F): HA 3.937 3.937 3.998 -0.061 RESID 83 (F): C 175.136 175.136 176.318 -1.182 RESID 83 (F): CA 61.335 61.335 60.459 0.876 RESID 83 (F): CB 39.433 39.433 39.317 0.116 RESID 84 (E): N 119.917 119.917 118.985 0.932 RESID 84 (E): HA 3.331 3.331 3.482 -0.151 RESID 84 (E): C 177.012 177.012 178.160 -1.148 RESID 84 (E): CA 59.146 59.146 59.090 0.056 RESID 84 (E): CB 30.460 30.460 28.954 1.506 RESID 84 (E): H 8.659 8.659 8.416 0.243 RESID 85 (Q): N 115.027 115.027 117.212 -2.185 RESID 85 (Q): HA 3.888 3.888 3.925 -0.037 RESID 85 (Q): C 178.571 178.571 177.435 1.136 RESID 85 (Q): CA 59.103 59.103 58.182 0.921 RESID 85 (Q): CB 28.586 28.586 28.681 -0.095 RESID 85 (Q): H 7.592 7.592 7.434 0.158 RESID 86 (V): N 118.481 118.481 116.136 2.345 RESID 86 (V): HA 3.644 3.644 3.787 -0.143 RESID 86 (V): C 177.898 177.898 177.961 -0.063 RESID 86 (V): CA 66.100 66.100 64.341 1.759 RESID 86 (V): CB 31.799 31.799 32.720 -0.921 RESID 86 (V): H 7.164 7.164 7.159 0.005 RESID 87 (V): N 119.825 119.825 117.907 1.918 RESID 87 (V): HA 3.028 3.028 3.490 -0.462 RESID 87 (V): C 177.853 177.853 177.157 0.696 RESID 87 (V): CA 66.394 66.394 65.274 1.120 RESID 87 (V): CB 31.044 31.044 30.720 0.324 RESID 87 (V): H 7.980 7.980 7.429 0.551 RESID 88 (N): N 117.625 117.625 120.002 -2.377 RESID 88 (N): HA 4.283 4.283 4.433 -0.150 RESID 88 (N): C 178.987 178.987 176.869 2.118 RESID 88 (N): CA 55.449 55.449 56.188 -0.739 RESID 88 (N): CB 37.329 37.329 38.205 -0.876 RESID 88 (N): H 8.437 8.437 8.532 -0.095 RESID 89 (E): N 118.940 118.940 118.856 0.084 RESID 89 (E): HA 4.001 4.001 4.102 -0.101 RESID 89 (E): C 179.305 179.305 178.757 0.548 RESID 89 (E): CA 59.016 59.016 58.263 0.753 RESID 89 (E): CB 29.120 29.120 29.426 -0.306 RESID 89 (E): H 7.377 7.377 7.957 -0.580 RESID 90 (L): N 120.797 120.797 119.998 0.799 RESID 90 (L): HA 3.821 3.821 4.060 -0.239 RESID 90 (L): C 178.249 178.249 178.266 -0.017 RESID 90 (L): CA 57.491 57.491 57.397 0.094 RESID 90 (L): CB 41.502 41.502 42.035 -0.533 RESID 90 (L): H 7.608 7.608 7.475 0.133 RESID 91 (F): N 113.366 113.366 119.456 -6.090 RESID 91 (F): HA 4.532 4.532 4.085 0.447 RESID 91 (F): C 176.475 176.475 178.032 -1.557 RESID 91 (F): CA 57.504 57.504 61.253 -3.749 RESID 91 (F): CB 39.470 39.470 39.312 0.158 RESID 91 (F): H 7.024 7.024 7.623 -0.599 RESID 92 (R): N 123.994 123.994 120.165 3.829 RESID 92 (R): HA 3.965 3.965 4.175 -0.210 RESID 92 (R): C 177.152 177.152 176.732 0.420 RESID 92 (R): CA 59.743 59.743 57.864 1.879 RESID 92 (R): CB 30.171 30.171 29.980 0.192 RESID 92 (R): H 7.237 7.237 8.562 -1.325 RESID 93 (D): N 116.866 116.866 116.815 0.051 RESID 93 (D): HA 4.823 4.823 4.638 0.185 RESID 93 (D): C 175.589 175.589 176.171 -0.582 RESID 93 (D): CA 54.068 54.068 53.234 0.834 RESID 93 (D): CB 40.755 40.755 40.932 -0.177 RESID 93 (D): H 8.711 8.711 7.706 1.005 RESID 94 (G): N 108.978 108.978 107.977 1.001 RESID 94 (G): C 172.635 172.635 174.359 -1.724 RESID 94 (G): CA 43.818 43.818 44.629 -0.811 RESID 94 (G): H 7.582 7.582 7.459 0.123 RESID 95 (V): N 120.777 120.777 118.375 2.402 RESID 95 (V): HA 3.545 3.545 3.374 0.171 RESID 95 (V): C 174.452 174.452 174.667 -0.215 RESID 95 (V): CA 62.875 62.875 63.590 -0.715 RESID 95 (V): CB 32.148 32.148 31.391 0.757 RESID 95 (V): H 8.293 8.293 7.042 1.251 RESID 96 (N): N 116.198 116.198 126.225 -10.027 RESID 96 (N): HA 4.070 4.070 4.444 -0.374 RESID 96 (N): C 175.243 175.243 175.716 -0.473 RESID 96 (N): CA 51.784 51.784 51.209 0.575 RESID 96 (N): CB 39.849 39.849 40.579 -0.730 RESID 96 (N): H 6.401 6.401 7.827 -1.426 RESID 97 (W): N 118.776 118.776 121.871 -3.095 RESID 97 (W): HA 4.588 4.588 4.508 0.080 RESID 97 (W): C 178.207 178.207 178.128 0.079 RESID 97 (W): CA 61.083 61.083 60.135 0.948 RESID 97 (W): CB 30.676 30.676 29.494 1.182 RESID 97 (W): H 8.530 8.530 8.889 -0.359 RESID 98 (G): N 106.573 106.573 107.220 -0.647 RESID 98 (G): C 177.485 177.485 176.015 1.470 RESID 98 (G): CA 47.505 47.505 46.776 0.729 RESID 98 (G): H 8.634 8.634 8.874 -0.240 RESID 99 (R): N 121.627 121.627 121.755 -0.128 RESID 99 (R): HA 3.999 3.999 4.103 -0.104 RESID 99 (R): C 177.693 177.693 178.550 -0.857 RESID 99 (R): CA 58.487 58.487 57.741 0.746 RESID 99 (R): CB 31.363 31.363 29.590 1.773 RESID 99 (R): H 8.214 8.214 7.782 0.432 RESID 100 (I): N 121.379 121.379 120.231 1.148 RESID 100 (I): HA 3.986 3.986 3.931 0.055 RESID 100 (I): C 178.143 178.143 177.766 0.377 RESID 100 (I): CA 67.148 67.148 64.855 2.293 RESID 100 (I): CB 37.099 37.099 37.568 -0.469 RESID 100 (I): H 7.810 7.810 7.162 0.648 RESID 101 (V): N 121.444 121.444 120.130 1.314 RESID 101 (V): HA 3.458 3.458 3.322 0.136 RESID 101 (V): C 177.752 177.752 177.870 -0.118 RESID 101 (V): CA 68.165 68.165 66.766 1.399 RESID 101 (V): CB 31.423 31.423 31.181 0.242 RESID 101 (V): H 8.378 8.378 7.377 1.001 RESID 102 (A): N 121.864 121.864 122.354 -0.490 RESID 102 (A): HA 3.174 3.174 3.374 -0.200 RESID 102 (A): C 178.223 178.223 178.585 -0.362 RESID 102 (A): CA 55.256 55.256 54.540 0.716 RESID 102 (A): CB 18.631 18.631 17.489 1.142 RESID 102 (A): H 7.693 7.693 7.743 -0.050 RESID 103 (F): N 119.560 119.560 119.459 0.101 RESID 103 (F): HA 3.986 3.986 4.090 -0.104 RESID 103 (F): C 176.264 176.264 177.389 -1.125 RESID 103 (F): CA 60.811 60.811 61.254 -0.443 RESID 103 (F): CB 38.585 38.585 39.163 -0.578 RESID 103 (F): H 8.096 8.096 8.033 0.063 RESID 104 (F): N 120.694 120.694 117.185 3.509 RESID 104 (F): HA 3.347 3.347 4.025 -0.678 RESID 104 (F): C 177.604 177.604 177.926 -0.322 RESID 104 (F): CA 62.995 62.995 59.792 3.203 RESID 104 (F): CB 36.626 36.626 37.971 -1.345 RESID 104 (F): H 8.087 8.087 8.502 -0.415 RESID 105 (S): N 114.775 114.775 116.085 -1.310 RESID 105 (S): HA 4.444 4.444 4.539 -0.095 RESID 105 (S): C 177.605 177.605 176.771 0.834 RESID 105 (S): CA 63.767 63.767 62.478 1.289 RESID 105 (S): CB 63.409 63.409 63.090 0.319 RESID 105 (S): H 8.514 8.514 8.331 0.183 RESID 106 (F): N 124.632 124.632 122.133 2.499 RESID 106 (F): HA 4.071 4.071 4.299 -0.228 RESID 106 (F): C 176.639 176.639 178.423 -1.784 RESID 106 (F): CA 60.185 60.185 59.814 0.371 RESID 106 (F): CB 38.639 38.639 37.867 0.772 RESID 106 (F): H 9.146 9.146 8.509 0.637 RESID 107 (G): N 106.495 106.495 106.731 -0.236 RESID 107 (G): C 176.647 176.647 176.355 0.292 RESID 107 (G): CA 47.998 47.998 47.190 0.808 RESID 107 (G): H 8.063 8.063 7.991 0.072 RESID 108 (G): N 107.786 107.786 108.847 -1.061 RESID 108 (G): C 174.589 174.589 175.285 -0.696 RESID 108 (G): CA 47.931 47.931 46.668 1.263 RESID 108 (G): H 8.900 8.900 8.178 0.722 RESID 109 (A): N 124.959 124.959 124.008 0.951 RESID 109 (A): HA 4.216 4.216 4.398 -0.182 RESID 109 (A): C 181.113 181.113 179.090 2.023 RESID 109 (A): CA 55.098 55.098 54.214 0.884 RESID 109 (A): CB 18.418 18.418 19.262 -0.844 RESID 109 (A): H 8.343 8.343 7.721 0.622 RESID 110 (L): N 119.336 119.336 119.918 -0.582 RESID 110 (L): HA 4.017 4.017 3.994 0.024 RESID 110 (L): C 180.100 180.100 178.943 1.157 RESID 110 (L): CA 57.400 57.400 58.243 -0.843 RESID 110 (L): CB 42.562 42.562 41.889 0.673 RESID 110 (L): H 8.296 8.296 8.654 -0.358 RESID 111 (C): N 119.466 119.466 116.292 3.174 RESID 111 (C): HA 3.818 3.818 4.055 -0.237 RESID 111 (C): C 175.954 175.954 177.018 -1.064 RESID 111 (C): CA 64.665 64.665 62.500 2.165 RESID 111 (C): CB 26.724 26.724 26.546 0.178 RESID 111 (C): H 8.207 8.207 8.719 -0.512 RESID 112 (V): N 119.086 119.086 122.393 -3.307 RESID 112 (V): HA 3.379 3.379 3.716 -0.337 RESID 112 (V): C 177.356 177.356 177.940 -0.584 RESID 112 (V): CA 67.316 67.316 66.309 1.007 RESID 112 (V): CB 31.944 31.944 31.963 -0.019 RESID 112 (V): H 8.110 8.110 7.512 0.598 RESID 113 (E): N 119.448 119.448 119.422 0.026 RESID 113 (E): HA 4.094 4.094 3.983 0.111 RESID 113 (E): C 178.264 178.264 179.135 -0.871 RESID 113 (E): CA 59.336 59.336 59.441 -0.105 RESID 113 (E): CB 29.326 29.326 28.964 0.362 RESID 113 (E): H 8.190 8.190 8.443 -0.253 RESID 114 (S): N 113.847 113.847 115.423 -1.576 RESID 114 (S): HA 3.886 3.886 4.221 -0.335 RESID 114 (S): C 175.485 175.485 176.018 -0.533 RESID 114 (S): CA 63.249 63.249 61.705 1.544 RESID 114 (S): CB 62.229 62.229 62.928 -0.699 RESID 114 (S): H 7.757 7.757 8.336 -0.579 RESID 115 (V): N 121.093 121.093 120.795 0.298 RESID 115 (V): HA 3.201 3.201 3.605 -0.404 RESID 115 (V): C 179.471 179.471 178.374 1.097 RESID 115 (V): CA 66.746 66.746 65.845 0.901 RESID 115 (V): CB 31.412 31.412 31.092 0.320 RESID 115 (V): H 7.423 7.423 7.460 -0.037 RESID 116 (D): N 123.023 123.023 120.965 2.058 RESID 116 (D): HA 4.398 4.398 4.457 -0.059 RESID 116 (D): C 178.029 178.029 177.450 0.579 RESID 116 (D): CA 57.471 57.471 56.539 0.932 RESID 116 (D): CB 41.004 41.004 41.031 -0.027 RESID 116 (D): H 8.365 8.365 8.176 0.189 RESID 117 (K): N 116.212 116.212 118.040 -1.828 RESID 117 (K): HA 4.384 4.384 4.334 0.050 RESID 117 (K): C 175.049 175.049 175.657 -0.608 RESID 117 (K): CA 55.685 55.685 56.288 -0.603 RESID 117 (K): CB 32.317 32.317 32.516 -0.199 RESID 117 (K): H 7.698 7.698 7.580 0.118 RESID 118 (E): N 114.271 114.271 114.599 -0.328 RESID 118 (E): HA 3.973 3.973 3.902 0.071 RESID 118 (E): C 176.065 176.065 175.795 0.270 RESID 118 (E): CA 57.766 57.766 58.296 -0.530 RESID 118 (E): CB 26.540 26.540 27.353 -0.813 RESID 118 (E): H 7.959 7.959 8.192 -0.233 RESID 119 (M): N 119.260 119.260 118.655 0.605 RESID 119 (M): HA 4.822 4.822 4.629 0.193 RESID 119 (M): C 176.817 176.817 175.824 0.993 RESID 119 (M): CA 53.675 53.675 54.339 -0.664 RESID 119 (M): CB 31.867 31.867 31.139 0.728 RESID 119 (M): H 8.542 8.542 8.512 0.030 RESID 120 (Q): N 119.766 119.766 120.120 -0.354 RESID 120 (Q): HA 3.489 3.489 3.795 -0.306 RESID 120 (Q): C 177.471 177.471 177.042 0.429 RESID 120 (Q): CA 60.166 60.166 58.157 2.009 RESID 120 (Q): CB 27.667 27.667 28.730 -1.063 RESID 120 (Q): H 8.796 8.796 8.002 0.794 RESID 121 (V): N 117.292 117.292 112.224 5.068 RESID 121 (V): HA 4.056 4.056 4.036 0.020 RESID 121 (V): C 175.676 175.676 176.465 -0.789 RESID 121 (V): CA 63.612 63.612 63.627 -0.014 RESID 121 (V): CB 31.494 31.494 31.819 -0.325 RESID 121 (V): H 7.959 7.959 7.745 0.214 RESID 122 (L): N 117.436 117.436 120.825 -3.389 RESID 122 (L): HA 3.872 3.872 4.036 -0.164 RESID 122 (L): C 177.962 177.962 178.428 -0.466 RESID 122 (L): CA 55.528 55.528 57.601 -2.073 RESID 122 (L): CB 41.369 41.369 41.299 0.070 RESID 122 (L): H 7.887 7.887 7.218 0.669 RESID 123 (V): N 120.028 120.028 119.539 0.489 RESID 123 (V): HA 3.379 3.379 3.496 -0.117 RESID 123 (V): C 177.040 177.040 177.112 -0.072 RESID 123 (V): CA 67.817 67.817 66.177 1.640 RESID 123 (V): CB 30.889 30.889 31.093 -0.204 RESID 123 (V): H 7.444 7.444 7.402 0.042 RESID 124 (S): N 111.168 111.168 113.718 -2.550 RESID 124 (S): HA 3.979 3.979 4.229 -0.250 RESID 124 (S): C 177.070 177.070 176.208 0.862 RESID 124 (S): CA 61.254 61.254 61.216 0.038 RESID 124 (S): CB 62.403 62.403 62.904 -0.501 RESID 124 (S): H 8.394 8.394 7.426 0.968 RESID 125 (R): N 123.526 123.526 121.242 2.284 RESID 125 (R): HA 3.710 3.710 3.654 0.056 RESID 125 (R): C 175.751 175.751 177.734 -1.983 RESID 125 (R): CA 58.738 58.738 58.610 0.128 RESID 125 (R): CB 29.845 29.845 29.440 0.405 RESID 125 (R): H 6.696 6.696 7.098 -0.402 RESID 126 (I): N 118.795 118.795 119.970 -1.175 RESID 126 (I): HA 2.855 2.855 3.075 -0.220 RESID 126 (I): C 177.974 177.974 177.221 0.753 RESID 126 (I): CA 64.959 64.959 64.945 0.014 RESID 126 (I): CB 37.666 37.666 37.393 0.273 RESID 126 (I): H 8.124 8.124 7.843 0.281 RESID 127 (A): N 119.674 119.674 121.177 -1.503 RESID 127 (A): HA 3.902 3.902 3.819 0.083 RESID 127 (A): C 179.395 179.395 179.119 0.276 RESID 127 (A): CA 55.287 55.287 55.030 0.257 RESID 127 (A): CB 18.520 18.520 17.965 0.555 RESID 127 (A): H 7.711 7.711 7.475 0.236 RESID 128 (A): N 120.850 120.850 121.705 -0.855 RESID 128 (A): HA 4.173 4.173 4.088 0.085 RESID 128 (A): C 181.038 181.038 179.654 1.384 RESID 128 (A): CA 55.261 55.261 54.896 0.365 RESID 128 (A): CB 17.822 17.822 18.155 -0.333 RESID 128 (A): H 7.356 7.356 7.322 0.034 RESID 129 (W): N 121.648 121.648 118.996 2.652 RESID 129 (W): C 179.558 179.558 178.968 0.590 RESID 129 (W): CA 57.788 57.788 59.153 -1.365 RESID 129 (W): CB 28.918 28.918 28.238 0.680 RESID 129 (W): H 9.087 9.087 8.156 0.931 RESID 130 (M): N 117.535 117.535 118.323 -0.788 RESID 130 (M): HA 4.345 4.345 4.668 -0.323 RESID 130 (M): C 178.170 178.170 178.755 -0.585 RESID 130 (M): CA 60.179 60.179 59.773 0.406 RESID 130 (M): CB 34.928 34.928 32.195 2.733 RESID 130 (M): H 9.031 9.031 8.556 0.475 RESID 131 (A): N 120.973 120.973 121.986 -1.013 RESID 131 (A): HA 4.100 4.100 4.083 0.017 RESID 131 (A): C 176.249 176.249 179.615 -3.366 RESID 131 (A): CA 56.176 56.176 55.529 0.646 RESID 131 (A): CB 17.634 17.634 18.074 -0.440 RESID 131 (A): H 8.274 8.274 8.505 -0.231 RESID 132 (T): N 117.211 117.211 117.147 0.064 RESID 132 (T): HA 3.959 3.959 3.949 0.010 RESID 132 (T): C 175.035 175.035 176.292 -1.257 RESID 132 (T): CA 67.312 67.312 67.576 -0.264 RESID 132 (T): CB 69.177 69.177 68.616 0.561 RESID 132 (T): H 8.648 8.648 8.162 0.486 RESID 133 (Y): N 123.705 123.705 124.142 -0.437 RESID 133 (Y): HA 4.018 4.018 4.435 -0.417 RESID 133 (Y): C 179.551 179.551 177.853 1.698 RESID 133 (Y): CA 63.577 63.577 61.964 1.613 RESID 133 (Y): CB 39.312 39.312 38.699 0.613 RESID 133 (Y): H 8.964 8.964 8.632 0.332 RESID 134 (L): N 119.671 119.671 120.399 -0.728 RESID 134 (L): HA 3.832 3.832 3.956 -0.124 RESID 134 (L): C 178.321 178.321 178.398 -0.077 RESID 134 (L): CA 59.586 59.586 58.362 1.224 RESID 134 (L): CB 42.898 42.898 42.052 0.846 RESID 134 (L): H 8.853 8.853 8.784 0.069 RESID 135 (N): N 117.661 117.661 116.136 1.525 RESID 135 (N): HA 4.353 4.353 4.554 -0.201 RESID 135 (N): C 176.407 176.407 176.827 -0.420 RESID 135 (N): CA 56.883 56.883 56.203 0.680 RESID 135 (N): CB 39.219 39.219 38.554 0.665 RESID 135 (N): H 8.455 8.455 8.607 -0.152 RESID 136 (D): N 115.939 115.939 117.922 -1.983 RESID 136 (D): HA 4.335 4.335 4.493 -0.158 RESID 136 (D): C 177.798 177.798 177.739 0.059 RESID 136 (D): CA 56.501 56.501 56.498 0.003 RESID 136 (D): CB 40.861 40.861 41.241 -0.380 RESID 136 (D): H 8.580 8.580 8.308 0.272 RESID 137 (H): N 112.071 112.071 117.410 -5.339 RESID 137 (H): HA 4.552 4.552 4.312 0.240 RESID 137 (H): C 175.780 175.780 176.764 -0.984 RESID 137 (H): CA 56.529 56.529 58.111 -1.582 RESID 137 (H): CB 30.890 30.890 30.680 0.210 RESID 137 (H): H 8.202 8.202 7.524 0.678 RESID 138 (L): N 117.363 117.363 120.795 -3.432 RESID 138 (L): HA 4.550 4.550 4.238 0.312 RESID 138 (L): C 176.369 176.369 177.872 -1.503 RESID 138 (L): CA 55.696 55.696 56.737 -1.041 RESID 138 (L): CB 43.465 43.465 42.056 1.409 RESID 138 (L): H 7.306 7.306 8.078 -0.772 RESID 139 (E): N 121.917 121.917 120.326 1.591 RESID 139 (E): HA 4.351 4.351 4.029 0.322 RESID 139 (E): C 173.816 173.816 175.724 -1.908 RESID 139 (E): CA 60.529 60.529 61.851 -1.322 RESID 139 (E): CB 27.774 27.774 27.532 0.242 RESID 139 (E): H 8.706 8.706 8.591 0.115 RESID 140 (P): HA 4.234 4.234 4.209 0.025 RESID 140 (P): C 179.159 179.159 178.818 0.341 RESID 140 (P): CA 66.582 66.582 65.737 0.845 RESID 140 (P): CB 30.747 30.747 31.447 -0.700 RESID 141 (W): N 118.367 118.367 119.216 -0.849 RESID 141 (W): HA 3.855 3.855 4.354 -0.499 RESID 141 (W): C 179.411 179.411 177.475 1.936 RESID 141 (W): CA 62.205 62.205 61.201 1.004 RESID 141 (W): CB 28.928 28.928 29.740 -0.812 RESID 141 (W): H 7.195 7.195 7.567 -0.372 RESID 142 (I): N 122.553 122.553 120.111 2.442 RESID 142 (I): HA 2.891 2.891 3.267 -0.376 RESID 142 (I): C 178.924 178.924 178.082 0.842 RESID 142 (I): CA 66.241 66.241 65.501 0.740 RESID 142 (I): CB 38.314 38.314 37.492 0.822 RESID 142 (I): H 8.511 8.511 8.090 0.421 RESID 143 (Q): N 116.777 116.777 117.731 -0.954 RESID 143 (Q): HA 3.920 3.920 3.977 -0.057 RESID 143 (Q): C 179.455 179.455 178.454 1.001 RESID 143 (Q): CA 58.567 58.567 58.499 0.068 RESID 143 (Q): CB 28.068 28.068 28.081 -0.013 RESID 143 (Q): H 8.514 8.514 8.324 0.190 RESID 144 (E): N 119.467 119.467 119.467 0.000 RESID 144 (E): HA 4.084 4.084 4.024 0.060 RESID 144 (E): C 176.785 176.785 177.936 -1.151 RESID 144 (E): CA 57.902 57.902 58.404 -0.502 RESID 144 (E): CB 29.915 29.915 29.376 0.539 RESID 144 (E): H 7.646 7.646 7.663 -0.017 RESID 145 (N): N 116.904 116.904 114.516 2.388 RESID 145 (N): HA 4.454 4.454 4.562 -0.108 RESID 145 (N): C 173.890 173.890 175.165 -1.275 RESID 145 (N): CA 53.652 53.652 53.287 0.365 RESID 145 (N): CB 38.204 38.204 38.834 -0.630 RESID 145 (N): H 7.195 7.195 7.343 -0.148 RESID 146 (G): N 105.175 105.175 106.504 -1.329 RESID 146 (G): C 175.977 175.977 173.910 2.067 RESID 146 (G): CA 45.723 45.723 44.797 0.926 RESID 146 (G): H 7.438 7.438 7.716 -0.279 RESID 147 (G): N 108.769 108.769 107.988 0.781 RESID 147 (G): C 173.367 173.367 174.643 -1.276 RESID 147 (G): CA 44.532 44.532 44.451 0.081 RESID 147 (G): H 8.580 8.580 7.667 0.913 RESID 148 (W): N 118.433 118.433 122.286 -3.853 RESID 148 (W): HA 4.431 4.431 4.458 -0.027 RESID 148 (W): C 178.434 178.434 177.500 0.934 RESID 148 (W): CA 60.558 60.558 60.176 0.382 RESID 148 (W): CB 29.872 29.872 29.591 0.281 RESID 148 (W): H 8.715 8.715 8.741 -0.026 RESID 149 (D): N 118.214 118.214 116.832 1.382 RESID 149 (D): HA 4.446 4.446 4.465 -0.019 RESID 149 (D): C 179.629 179.629 177.908 1.721 RESID 149 (D): CA 57.850 57.850 56.743 1.107 RESID 149 (D): CB 40.379 40.379 39.699 0.680 RESID 149 (D): H 8.897 8.897 8.737 0.160 RESID 150 (T): N 117.183 117.183 116.537 0.646 RESID 150 (T): HA 4.010 4.010 4.008 0.002 RESID 150 (T): C 175.220 175.220 175.789 -0.569 RESID 150 (T): CA 66.376 66.376 65.845 0.531 RESID 150 (T): CB 68.344 68.344 68.581 -0.237 RESID 150 (T): H 7.632 7.632 7.503 0.129 RESID 151 (F): N 122.603 122.603 122.154 0.449 RESID 151 (F): HA 4.423 4.423 3.520 0.903 RESID 151 (F): C 176.703 176.703 177.094 -0.391 RESID 151 (F): CA 61.847 61.847 60.716 1.131 RESID 151 (F): CB 37.952 37.952 38.700 -0.749 RESID 151 (F): H 6.638 6.638 7.087 -0.449 RESID 152 (V): N 117.675 117.675 117.884 -0.209 RESID 152 (V): HA 3.065 3.065 3.454 -0.389 RESID 152 (V): C 178.313 178.313 178.228 0.085 RESID 152 (V): CA 66.780 66.780 66.691 0.089 RESID 152 (V): CB 31.889 31.889 31.422 0.467 RESID 152 (V): H 7.840 7.840 8.576 -0.736 RESID 153 (E): N 120.159 120.159 120.418 -0.259 RESID 153 (E): HA 3.925 3.925 4.022 -0.097 RESID 153 (E): C 178.157 178.157 179.251 -1.094 RESID 153 (E): CA 59.292 59.292 58.985 0.307 RESID 153 (E): CB 29.569 29.569 29.379 0.190 RESID 153 (E): H 7.484 7.484 7.535 -0.051 RESID 154 (L): N 117.518 117.518 120.196 -2.678 RESID 154 (L): HA 4.054 4.054 3.844 0.210 RESID 154 (L): C 178.563 178.563 177.639 0.924 RESID 154 (L): CA 56.844 56.844 57.072 -0.228 RESID 154 (L): CB 43.739 43.739 41.883 1.855 RESID 154 (L): H 7.701 7.701 7.349 0.352 RESID 155 (Y): N 116.466 116.466 115.100 1.366 RESID 155 (Y): HA 4.227 4.227 4.555 -0.328 RESID 155 (Y): C 176.835 176.835 175.216 1.619 RESID 155 (Y): CA 59.639 59.639 56.692 2.947 RESID 155 (Y): CB 38.891 38.891 38.199 0.692 RESID 155 (Y): H 8.210 8.210 7.163 1.047 RESID 156 (G): N 108.677 108.677 109.043 -0.366 RESID 156 (G): C 173.893 173.893 174.539 -0.646 RESID 156 (G): CA 45.627 45.627 44.586 1.041 RESID 156 (G): H 8.125 8.125 7.541 0.584 RESID 157 (N): N 118.537 118.537 125.888 -7.351 RESID 157 (N): HA 4.640 4.640 4.401 0.239 RESID 157 (N): C 175.436 175.436 176.726 -1.290 RESID 157 (N): CA 53.482 53.482 56.301 -2.819 RESID 157 (N): CB 38.726 38.726 38.475 0.251 RESID 157 (N): H 8.429 8.429 8.371 0.058 RESID 158 (N): N 119.251 119.251 118.772 0.479 RESID 158 (N): HA 4.634 4.634 4.543 0.091 RESID 158 (N): C 175.574 175.574 176.725 -1.151 RESID 158 (N): CA 53.845 53.845 56.140 -2.295 RESID 158 (N): CB 38.841 38.841 37.519 1.322 RESID 158 (N): H 8.444 8.444 8.373 0.071 RESID 159 (A): N 123.557 123.557 122.919 0.638 RESID 159 (A): HA 4.185 4.185 4.091 0.094 RESID 159 (A): C 178.451 178.451 179.243 -0.792 RESID 159 (A): CA 53.732 53.732 54.765 -1.033 RESID 159 (A): CB 18.793 18.793 18.263 0.530 RESID 159 (A): H 8.216 8.216 8.029 0.187 RESID 160 (A): N 121.918 121.918 120.594 1.324 RESID 160 (A): HA 4.236 4.236 3.977 0.259 RESID 160 (A): C 178.493 178.493 179.536 -1.043 RESID 160 (A): CA 53.131 53.131 54.857 -1.726 RESID 160 (A): CB 18.623 18.623 18.306 0.317 RESID 160 (A): H 8.159 8.159 8.120 0.039 RESID 161 (A): N 122.552 122.552 120.045 2.507 RESID 161 (A): HA 4.160 4.160 3.899 0.261 RESID 161 (A): C 178.993 178.993 179.024 -0.031 RESID 161 (A): CA 53.807 53.807 54.768 -0.961 RESID 161 (A): CB 18.845 18.845 18.316 0.529 RESID 161 (A): H 8.054 8.054 7.969 0.085 RESID 162 (E): N 118.709 118.709 118.909 -0.200 RESID 162 (E): HA 4.175 4.175 4.052 0.123 RESID 162 (E): C 177.630 177.630 179.284 -1.654 RESID 162 (E): CA 57.788 57.788 59.232 -1.444 RESID 162 (E): CB 29.767 29.767 29.742 0.025 RESID 162 (E): H 8.330 8.330 8.267 0.063 RESID 163 (S): N 115.336 115.336 115.419 -0.083 RESID 163 (S): HA 4.378 4.378 4.245 0.133 RESID 163 (S): C 175.241 175.241 176.685 -1.444 RESID 163 (S): CA 59.419 59.419 60.990 -1.571 RESID 163 (S): CB 63.456 63.456 62.460 0.996 RESID 163 (S): H 8.122 8.122 8.533 -0.411 RESID 164 (R): N 121.905 121.905 122.755 -0.850 RESID 164 (R): HA 4.328 4.328 4.008 0.320 RESID 164 (R): C 176.812 176.812 177.259 -0.447 RESID 164 (R): CA 56.772 56.772 59.075 -2.303 RESID 164 (R): CB 30.508 30.508 29.902 0.606 RESID 164 (R): H 8.054 8.054 7.677 0.377 RESID 165 (K): N 121.165 121.165 118.108 3.057 RESID 165 (K): HA 4.247 4.247 4.108 0.139 RESID 165 (K): C 177.580 177.580 178.829 -1.249 RESID 165 (K): CA 57.272 57.272 59.091 -1.819 RESID 165 (K): CB 32.845 32.845 31.658 1.187 RESID 165 (K): H 8.111 8.111 7.853 0.258 RESID 166 (G): N 109.466 109.466 108.974 0.492 RESID 166 (G): C 174.696 174.696 175.491 -0.795 RESID 166 (G): CA 45.691 45.691 46.784 -1.093 RESID 166 (G): H 8.444 8.444 7.919 0.525 RESID 167 (Q): N 119.704 119.704 121.852 -2.148 RESID 167 (Q): HA 4.342 4.342 3.945 0.397 RESID 167 (Q): C 176.093 176.093 177.913 -1.820 RESID 167 (Q): CA 56.161 56.161 58.969 -2.808 RESID 167 (Q): CB 29.403 29.403 28.608 0.795 RESID 167 (Q): H 8.143 8.143 7.620 0.523 RESID 168 (E): N 121.765 121.765 119.334 2.431 RESID 168 (E): HA 4.224 4.224 4.030 0.194 RESID 168 (E): C 176.750 176.750 178.997 -2.247 RESID 168 (E): CA 57.344 57.344 59.410 -2.067 RESID 168 (E): CB 29.990 29.990 29.354 0.636 RESID 168 (E): H 8.526 8.526 8.273 0.253 RESID 169 (R): N 121.114 121.114 116.360 4.754 RESID 169 (R): HA 4.291 4.291 4.161 0.130 RESID 169 (R): C 177.587 177.587 177.589 -0.002 RESID 169 (R): CA 56.338 56.338 57.822 -1.484 RESID 169 (R): CB 30.516 30.516 30.375 0.141 RESID 169 (R): H 8.284 8.284 7.514 0.770 RESID 170 (L): N 122.853 122.853 119.448 3.405 RESID 170 (L): HA 4.399 4.399 4.104 0.295 RESID 170 (L): C 177.364 177.364 177.794 -0.430 RESID 170 (L): CA 55.290 55.290 56.800 -1.510 RESID 170 (L): CB 42.424 42.424 42.285 0.139 RESID 170 (L): H 8.181 8.181 8.076 0.105 RESID 171 (E): N 120.823 120.823 116.512 4.311 RESID 171 (E): C 176.255 176.255 176.501 -0.246 RESID 171 (E): CA 56.725 56.725 56.568 0.157 RESID 171 (E): CB 30.289 30.289 29.656 0.633 RESID 171 (E): H 8.352 8.352 7.891 0.461 N HA C CA CB H RESID 3 (Q): ----- 0.381 1.054 -3.083 0.466 ----- RESID 4 (S): 3.186 0.291 -0.055 -1.898 0.796 -0.073 RESID 5 (N): 1.534 0.159 0.163 0.236 0.298 0.457 RESID 6 (R): -1.271 -0.026 -0.515 0.206 -0.432 -0.283 RESID 7 (E): -1.278 -0.165 0.109 0.291 0.702 0.000 RESID 8 (L): 0.813 -0.195 -1.064 0.340 0.320 0.357 RESID 9 (V): -0.837 0.323 -0.791 1.687 0.833 0.683 RESID 10 (V): -3.029 -0.278 0.815 0.237 0.706 -0.130 RESID 11 (D): 1.304 -0.160 -1.087 1.418 2.445 -0.283 RESID 12 (F): 0.816 -0.221 1.014 1.779 0.692 0.997 RESID 13 (L): -3.060 0.010 0.473 0.537 0.351 0.428 RESID 14 (S): -0.265 0.141 0.759 1.113 -0.493 0.138 RESID 15 (Y): 2.911 0.210 1.033 -1.558 -0.281 0.177 RESID 16 (K): 1.317 -0.167 1.279 -1.116 -2.287 0.923 RESID 17 (L): -2.054 0.012 1.003 0.039 -0.675 0.059 RESID 18 (S): 3.916 0.307 2.331 1.196 -0.459 -0.144 RESID 19 (Q): 2.920 0.027 -0.264 0.449 0.216 0.364 RESID 20 (K): 0.208 0.226 -0.517 -1.740 0.286 -0.301 RESID 21 (G): -0.998 ----- -0.202 0.277 ----- 0.060 RESID 22 (Y): -0.004 0.254 0.088 -0.062 1.027 -0.090 RESID 23 (S): -1.522 0.093 -1.095 0.847 0.762 -0.192 RESID 24 (W): -2.242 -0.443 0.303 0.681 0.983 -0.353 RESID 25 (S): -1.904 0.072 0.181 -1.196 0.432 0.569 RESID 26 (Q): 0.824 -0.038 -0.783 -0.428 0.161 0.362 RESID 27 (F): 0.325 0.166 -0.373 -1.003 0.565 0.408 RESID 28 (S): -0.280 -0.216 0.408 0.344 -0.929 0.273 RESID 29 (D): -2.956 0.045 0.206 -0.631 0.187 -0.244 RESID 30 (V): -4.039 0.431 -0.732 -3.710 0.559 -0.071 RESID 31 (E): 7.337 0.094 -1.130 -1.597 0.973 -0.003 RESID 32 (E): 4.093 0.007 -0.113 -0.573 0.968 0.290 RESID 33 (N): 2.400 -0.083 1.313 0.050 0.141 0.975 RESID 34 (R): -2.613 -0.130 0.467 0.031 2.166 -0.184 RESID 35 (T): -0.018 -0.154 -0.196 0.126 1.079 0.079 RESID 36 (E): -4.372 -0.118 -0.653 0.623 -0.605 -0.158 RESID 37 (A): -1.249 0.107 -0.354 -0.066 0.216 -0.020 RESID 38 (P): ----- -0.052 0.701 0.675 -0.303 ----- RESID 39 (E): -2.104 0.050 0.546 0.412 0.774 0.108 RESID 40 (G): -2.250 ----- -0.385 1.148 ----- 0.434 RESID 41 (T): -5.605 0.372 -1.157 -3.404 1.008 -0.207 RESID 42 (E): 2.727 -0.048 -1.403 -0.765 0.740 0.177 RESID 43 (S): 0.322 0.373 -1.139 -2.726 1.386 -0.009 RESID 44 (E): 3.283 -0.177 -0.305 0.664 0.207 0.574 RESID 45 (A): -1.698 -0.128 1.000 0.415 -0.187 0.582 RESID 46 (V): -1.205 -0.147 -0.146 0.604 1.133 -0.845 RESID 47 (K): -1.268 -0.119 0.053 -0.141 0.539 -0.593 RESID 48 (Q): -1.932 -0.380 -0.051 0.712 -0.607 0.736 RESID 49 (A): -3.829 0.304 0.272 -0.379 0.402 -0.628 RESID 50 (L): 3.307 0.088 -0.160 1.103 1.841 -0.231 RESID 51 (R): -0.658 -0.213 -0.219 1.240 1.059 0.608 RESID 52 (E): -2.238 0.069 1.395 0.861 0.377 0.115 RESID 53 (A): 1.610 1.187 1.971 0.608 1.405 0.447 RESID 54 (G): 3.279 ----- -0.432 0.084 ----- 0.625 RESID 55 (D): 1.773 ----- 1.164 0.878 -1.427 0.756 RESID 56 (E): 0.109 0.102 -0.302 0.623 0.170 0.686 RESID 57 (F): 1.831 0.100 -0.398 -0.209 0.343 -0.196 RESID 58 (E): -2.565 -0.437 -0.244 -0.136 0.144 0.293 RESID 59 (L): -0.604 -0.043 0.968 0.476 1.202 -0.151 RESID 60 (R): -0.240 -0.205 0.510 0.970 -0.323 0.881 RESID 61 (Y): 1.612 0.034 -0.079 0.247 -0.555 -0.151 RESID 62 (R): -3.879 0.026 0.669 -1.563 -0.254 -1.081 RESID 63 (R): ----- 0.020 -0.911 -1.435 -0.364 ----- RESID 64 (A): 0.054 -0.128 0.443 -0.182 0.293 0.008 RESID 65 (F): -4.015 0.315 -0.331 -3.315 -0.639 0.323 RESID 66 (S): 1.652 0.048 -0.111 0.474 -0.169 -0.458 RESID 67 (D): -1.147 -0.015 0.175 -0.067 -0.976 0.631 RESID 68 (L): 2.604 0.205 0.494 0.519 0.926 -0.604 RESID 69 (T): -1.617 0.347 1.380 -0.254 0.378 0.472 RESID 70 (S): 1.539 0.058 -1.182 -0.000 0.493 0.254 RESID 71 (Q): -1.437 -0.168 -0.855 -0.759 0.608 0.202 RESID 72 (L): -0.233 -0.127 -1.088 2.304 1.430 0.150 RESID 73 (H): ----- 0.215 -0.868 -0.316 -0.552 ----- RESID 74 (I): -3.554 -0.031 ----- 1.101 0.736 0.569 RESID 75 (T): -2.438 -0.530 ----- ----- ----- 0.134 RESID 77 (G): ----- ----- ----- -0.390 ----- ----- RESID 78 (T): 15.561 0.201 ----- ----- ----- 0.907 RESID 79 (A): ----- 0.817 0.747 -0.954 2.960 ----- RESID 80 (Y): 0.393 1.145 -0.121 -0.277 -0.076 0.393 RESID 81 (Q): -3.174 0.022 0.450 0.826 0.407 -0.128 RESID 82 (S): -0.999 0.125 ----- 1.072 0.170 -0.091 RESID 83 (F): ----- -0.061 -1.182 0.876 0.116 ----- RESID 84 (E): 0.932 -0.151 -1.148 0.056 1.506 0.243 RESID 85 (Q): -2.185 -0.037 1.136 0.921 -0.095 0.158 RESID 86 (V): 2.345 -0.143 -0.063 1.759 -0.921 0.005 RESID 87 (V): 1.918 -0.462 0.696 1.120 0.324 0.551 RESID 88 (N): -2.377 -0.150 2.118 -0.739 -0.876 -0.095 RESID 89 (E): 0.084 -0.101 0.548 0.753 -0.306 -0.580 RESID 90 (L): 0.799 -0.239 -0.017 0.094 -0.533 0.133 RESID 91 (F): -6.090 0.447 -1.557 -3.749 0.158 -0.599 RESID 92 (R): 3.829 -0.210 0.420 1.879 0.192 -1.325 RESID 93 (D): 0.051 0.185 -0.582 0.834 -0.177 1.005 RESID 94 (G): 1.001 ----- -1.724 -0.811 ----- 0.123 RESID 95 (V): 2.402 0.171 -0.215 -0.715 0.757 1.251 RESID 96 (N): -10.027 -0.374 -0.473 0.575 -0.730 -1.426 RESID 97 (W): -3.095 0.080 0.079 0.948 1.182 -0.359 RESID 98 (G): -0.647 ----- 1.470 0.729 ----- -0.240 RESID 99 (R): -0.128 -0.104 -0.857 0.746 1.773 0.432 RESID 100 (I): 1.148 0.055 0.377 2.293 -0.469 0.648 RESID 101 (V): 1.314 0.136 -0.118 1.399 0.242 1.001 RESID 102 (A): -0.490 -0.200 -0.362 0.716 1.142 -0.050 RESID 103 (F): 0.101 -0.104 -1.125 -0.443 -0.578 0.063 RESID 104 (F): 3.509 -0.678 -0.322 3.203 -1.345 -0.415 RESID 105 (S): -1.310 -0.095 0.834 1.289 0.319 0.183 RESID 106 (F): 2.499 -0.228 -1.784 0.371 0.772 0.637 RESID 107 (G): -0.236 ----- 0.292 0.808 ----- 0.072 RESID 108 (G): -1.061 ----- -0.696 1.263 ----- 0.722 RESID 109 (A): 0.951 -0.182 2.023 0.884 -0.844 0.622 RESID 110 (L): -0.582 0.024 1.157 -0.843 0.673 -0.358 RESID 111 (C): 3.174 -0.237 -1.064 2.165 0.178 -0.512 RESID 112 (V): -3.307 -0.337 -0.584 1.007 -0.019 0.598 RESID 113 (E): 0.026 0.111 -0.871 -0.105 0.362 -0.253 RESID 114 (S): -1.576 -0.335 -0.533 1.544 -0.699 -0.579 RESID 115 (V): 0.298 -0.404 1.097 0.901 0.320 -0.037 RESID 116 (D): 2.058 -0.059 0.579 0.932 -0.027 0.189 RESID 117 (K): -1.828 0.050 -0.608 -0.603 -0.199 0.118 RESID 118 (E): -0.328 0.071 0.270 -0.530 -0.813 -0.233 RESID 119 (M): 0.605 0.193 0.993 -0.664 0.728 0.030 RESID 120 (Q): -0.354 -0.306 0.429 2.009 -1.063 0.794 RESID 121 (V): 5.068 0.020 -0.789 -0.014 -0.325 0.214 RESID 122 (L): -3.389 -0.164 -0.466 -2.073 0.070 0.669 RESID 123 (V): 0.489 -0.117 -0.072 1.640 -0.204 0.042 RESID 124 (S): -2.550 -0.250 0.862 0.038 -0.501 0.968 RESID 125 (R): 2.284 0.056 -1.983 0.128 0.405 -0.402 RESID 126 (I): -1.175 -0.220 0.753 0.014 0.273 0.281 RESID 127 (A): -1.503 0.083 0.276 0.257 0.555 0.236 RESID 128 (A): -0.855 0.085 1.384 0.365 -0.333 0.034 RESID 129 (W): 2.652 ----- 0.590 -1.365 0.680 0.931 RESID 130 (M): -0.788 -0.323 -0.585 0.406 2.733 0.475 RESID 131 (A): -1.013 0.017 -3.366 0.646 -0.440 -0.231 RESID 132 (T): 0.064 0.010 -1.257 -0.264 0.561 0.486 RESID 133 (Y): -0.437 -0.417 1.698 1.613 0.613 0.332 RESID 134 (L): -0.728 -0.124 -0.077 1.224 0.846 0.069 RESID 135 (N): 1.525 -0.201 -0.420 0.680 0.665 -0.152 RESID 136 (D): -1.983 -0.158 0.059 0.003 -0.380 0.272 RESID 137 (H): -5.339 0.240 -0.984 -1.582 0.210 0.678 RESID 138 (L): -3.432 0.312 -1.503 -1.041 1.409 -0.772 RESID 139 (E): 1.591 0.322 -1.908 -1.322 0.242 0.115 RESID 140 (P): ----- 0.025 0.341 0.845 -0.700 ----- RESID 141 (W): -0.849 -0.499 1.936 1.004 -0.812 -0.372 RESID 142 (I): 2.442 -0.376 0.842 0.740 0.822 0.421 RESID 143 (Q): -0.954 -0.057 1.001 0.068 -0.013 0.190 RESID 144 (E): 0.000 0.060 -1.151 -0.502 0.539 -0.017 RESID 145 (N): 2.388 -0.108 -1.275 0.365 -0.630 -0.148 RESID 146 (G): -1.329 ----- 2.067 0.926 ----- -0.279 RESID 147 (G): 0.781 ----- -1.276 0.081 ----- 0.913 RESID 148 (W): -3.853 -0.027 0.934 0.382 0.281 -0.026 RESID 149 (D): 1.382 -0.019 1.721 1.107 0.680 0.160 RESID 150 (T): 0.646 0.002 -0.569 0.531 -0.237 0.129 RESID 151 (F): 0.449 0.903 -0.391 1.131 -0.749 -0.449 RESID 152 (V): -0.209 -0.389 0.085 0.089 0.467 -0.736 RESID 153 (E): -0.259 -0.097 -1.094 0.307 0.190 -0.051 RESID 154 (L): -2.678 0.210 0.924 -0.228 1.855 0.352 RESID 155 (Y): 1.366 -0.328 1.619 2.947 0.692 1.047 RESID 156 (G): -0.366 ----- -0.646 1.041 ----- 0.584 RESID 157 (N): -7.351 0.239 -1.290 -2.819 0.251 0.058 RESID 158 (N): 0.479 0.091 -1.151 -2.295 1.322 0.071 RESID 159 (A): 0.638 0.094 -0.792 -1.033 0.530 0.187 RESID 160 (A): 1.324 0.259 -1.043 -1.726 0.317 0.039 RESID 161 (A): 2.507 0.261 -0.031 -0.961 0.529 0.085 RESID 162 (E): -0.200 0.123 -1.654 -1.444 0.025 0.063 RESID 163 (S): -0.083 0.133 -1.444 -1.571 0.996 -0.411 RESID 164 (R): -0.850 0.320 -0.447 -2.303 0.606 0.377 RESID 165 (K): 3.057 0.139 -1.249 -1.819 1.187 0.258 RESID 166 (G): 0.492 ----- -0.795 -1.093 ----- 0.525 RESID 167 (Q): -2.148 0.397 -1.820 -2.808 0.795 0.523 RESID 168 (E): 2.431 0.194 -2.247 -2.067 0.636 0.253 RESID 169 (R): 4.754 0.130 -0.002 -1.484 0.141 0.770 RESID 170 (L): 3.405 0.295 -0.430 -1.510 0.139 0.105 RESID 171 (E): 4.311 ----- -0.246 0.157 0.633 0.461 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 161 Average Difference: 0.024 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 178 Average Difference: -0.034 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 163 Average Difference: 0.090 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 167 Average Difference: -0.027 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 155 Average Difference: -0.299 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 161 Average Difference: -0.137 +/- 0.468 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 116.316 5.947 RESID 2 (S): HA 4.270 4.270 4.460 -0.190 RESID 2 (S): CA 59.961 59.961 61.086 -1.125 RESID 2 (S): CB 64.958 64.958 62.851 2.107 RESID 2 (S): H 7.955 7.955 8.544 -0.589 RESID 3 (Q): HA 4.387 4.387 4.226 0.161 RESID 3 (Q): C 179.078 179.078 178.211 0.867 RESID 3 (Q): CA 56.616 56.616 58.810 -2.194 RESID 3 (Q): CB 29.224 29.224 28.348 0.876 RESID 4 (S): N 117.102 117.102 113.061 4.041 RESID 4 (S): HA 4.465 4.465 4.644 -0.179 RESID 4 (S): C 175.930 175.930 176.310 -0.380 RESID 4 (S): CA 58.994 58.994 60.185 -1.191 RESID 4 (S): CB 63.490 63.490 62.979 0.511 RESID 4 (S): H 8.647 8.647 8.243 0.404 RESID 5 (N): N 122.476 122.476 121.394 1.082 RESID 5 (N): HA 4.744 4.744 4.660 0.084 RESID 5 (N): C 177.378 177.378 177.487 -0.109 RESID 5 (N): CA 56.150 56.150 55.817 0.333 RESID 5 (N): CB 38.363 38.363 38.469 -0.106 RESID 5 (N): H 8.603 8.603 8.494 0.109 RESID 6 (R): N 120.024 120.024 120.927 -0.903 RESID 6 (R): HA 3.927 3.927 4.084 -0.157 RESID 6 (R): C 177.331 177.331 177.855 -0.524 RESID 6 (R): CA 59.861 59.861 59.507 0.354 RESID 6 (R): CB 29.756 29.756 30.219 -0.463 RESID 6 (R): H 8.252 8.252 8.275 -0.023 RESID 7 (E): N 117.799 117.799 119.648 -1.849 RESID 7 (E): HA 3.907 3.907 4.042 -0.135 RESID 7 (E): C 179.388 179.388 179.112 0.276 RESID 7 (E): CA 59.380 59.380 59.576 -0.196 RESID 7 (E): CB 29.624 29.624 29.183 0.441 RESID 7 (E): H 7.953 7.953 7.755 0.198 RESID 8 (L): N 119.794 119.794 117.353 2.441 RESID 8 (L): HA 3.875 3.875 4.163 -0.288 RESID 8 (L): C 178.368 178.368 178.547 -0.179 RESID 8 (L): CA 58.116 58.116 56.957 1.159 RESID 8 (L): CB 41.926 41.926 41.966 -0.040 RESID 8 (L): H 7.726 7.726 7.365 0.361 RESID 9 (V): N 117.818 117.818 117.085 0.733 RESID 9 (V): HA 3.678 3.678 3.653 0.025 RESID 9 (V): C 177.085 177.085 177.411 -0.326 RESID 9 (V): CA 67.766 67.766 65.385 2.381 RESID 9 (V): CB 32.429 32.429 32.138 0.291 RESID 9 (V): H 7.765 7.765 7.067 0.698 RESID 10 (V): N 117.317 117.317 121.265 -3.948 RESID 10 (V): HA 2.926 2.926 3.155 -0.229 RESID 10 (V): C 178.588 178.588 177.488 1.100 RESID 10 (V): CA 67.029 67.029 67.377 -0.348 RESID 10 (V): CB 31.401 31.401 31.497 -0.096 RESID 10 (V): H 8.333 8.333 8.622 -0.289 RESID 11 (D): N 120.859 120.859 119.109 1.750 RESID 11 (D): HA 4.083 4.083 4.245 -0.162 RESID 11 (D): C 177.495 177.495 178.378 -0.883 RESID 11 (D): CA 58.947 58.947 57.146 1.801 RESID 11 (D): CB 43.345 43.345 40.839 2.506 RESID 11 (D): H 8.070 8.070 8.127 -0.057 RESID 12 (F): N 120.293 120.293 120.379 -0.086 RESID 12 (F): HA 3.953 3.953 4.329 -0.376 RESID 12 (F): C 178.083 178.083 176.824 1.259 RESID 12 (F): CA 63.221 63.221 61.177 2.044 RESID 12 (F): CB 40.134 40.134 39.565 0.569 RESID 12 (F): H 8.327 8.327 7.293 1.034 RESID 13 (L): N 116.845 116.845 120.262 -3.417 RESID 13 (L): HA 3.990 3.990 3.964 0.026 RESID 13 (L): C 179.454 179.454 179.021 0.433 RESID 13 (L): CA 58.291 58.291 57.865 0.426 RESID 13 (L): CB 41.739 41.739 41.268 0.471 RESID 13 (L): H 8.907 8.907 8.806 0.101 RESID 14 (S): N 114.306 114.306 114.877 -0.571 RESID 14 (S): HA 4.257 4.257 4.103 0.154 RESID 14 (S): C 177.281 177.281 176.696 0.585 RESID 14 (S): CA 62.641 62.641 61.612 1.029 RESID 14 (S): CB 62.594 62.594 62.859 -0.265 RESID 14 (S): H 8.503 8.503 8.219 0.284 RESID 15 (Y): N 124.988 124.988 122.110 2.878 RESID 15 (Y): HA 4.388 4.388 4.137 0.251 RESID 15 (Y): C 178.247 178.247 177.256 0.991 RESID 15 (Y): CA 60.311 60.311 61.508 -1.197 RESID 15 (Y): CB 37.990 37.990 38.237 -0.247 RESID 15 (Y): H 8.252 8.252 7.779 0.473 RESID 16 (K): N 120.256 120.256 119.715 0.541 RESID 16 (K): HA 3.829 3.829 3.857 -0.028 RESID 16 (K): C 180.272 180.272 179.082 1.190 RESID 16 (K): CA 57.063 57.063 58.499 -1.436 RESID 16 (K): CB 29.849 29.849 32.127 -2.278 RESID 16 (K): H 8.331 8.331 7.632 0.699 RESID 17 (L): N 118.564 118.564 119.466 -0.902 RESID 17 (L): HA 4.075 4.075 4.075 -0.000 RESID 17 (L): C 179.917 179.917 178.668 1.249 RESID 17 (L): CA 58.693 58.693 58.409 0.284 RESID 17 (L): CB 41.178 41.178 41.874 -0.696 RESID 17 (L): H 8.726 8.726 8.724 0.002 RESID 18 (S): N 117.861 117.861 114.424 3.437 RESID 18 (S): HA 4.696 4.696 4.596 0.100 RESID 18 (S): C 178.612 178.612 177.233 1.379 RESID 18 (S): CA 61.783 61.783 60.764 1.019 RESID 18 (S): CB 62.613 62.613 62.959 -0.346 RESID 18 (S): H 8.394 8.394 8.157 0.237 RESID 19 (Q): N 122.899 122.899 120.693 2.206 RESID 19 (Q): HA 4.017 4.017 4.055 -0.038 RESID 19 (Q): C 177.237 177.237 176.533 0.704 RESID 19 (Q): CA 58.536 58.536 58.096 0.440 RESID 19 (Q): CB 28.795 28.795 28.512 0.283 RESID 19 (Q): H 7.691 7.691 7.450 0.241 RESID 20 (K): N 116.425 116.425 116.883 -0.458 RESID 20 (K): HA 4.425 4.425 4.218 0.207 RESID 20 (K): C 175.581 175.581 176.010 -0.429 RESID 20 (K): CA 54.032 54.032 55.774 -1.742 RESID 20 (K): CB 32.659 32.659 32.090 0.569 RESID 20 (K): H 7.268 7.268 7.373 -0.105 RESID 21 (G): N 105.593 105.593 106.848 -1.255 RESID 21 (G): C 174.012 174.012 174.056 -0.044 RESID 21 (G): CA 45.316 45.316 45.140 0.176 RESID 21 (G): H 7.620 7.620 7.524 0.096 RESID 22 (Y): N 119.884 119.884 119.531 0.353 RESID 22 (Y): HA 5.047 5.047 4.855 0.192 RESID 22 (Y): C 175.024 175.024 174.594 0.430 RESID 22 (Y): CA 55.645 55.645 55.766 -0.121 RESID 22 (Y): CB 40.969 40.969 40.541 0.428 RESID 22 (Y): H 7.892 7.892 8.047 -0.155 RESID 23 (S): N 115.410 115.410 117.327 -1.917 RESID 23 (S): HA 4.863 4.863 4.857 0.006 RESID 23 (S): C 174.483 174.483 175.158 -0.675 RESID 23 (S): CA 56.776 56.776 56.883 -0.107 RESID 23 (S): CB 64.778 64.778 64.235 0.543 RESID 23 (S): H 8.561 8.561 8.782 -0.221 RESID 24 (W): N 127.533 127.533 128.009 -0.476 RESID 24 (W): HA 4.346 4.346 4.687 -0.341 RESID 24 (W): C 176.876 176.876 176.583 0.293 RESID 24 (W): CA 60.051 60.051 60.766 -0.715 RESID 24 (W): CB 30.824 30.824 29.529 1.295 RESID 24 (W): H 9.026 9.026 9.179 -0.153 RESID 25 (S): N 112.236 112.236 114.509 -2.273 RESID 25 (S): HA 4.104 4.104 3.887 0.217 RESID 25 (S): C 175.164 175.164 175.480 -0.316 RESID 25 (S): CA 60.033 60.033 60.695 -0.662 RESID 25 (S): CB 62.931 62.931 61.753 1.178 RESID 25 (S): H 8.236 8.236 8.158 0.078 RESID 26 (Q): N 119.530 119.530 119.337 0.193 RESID 26 (Q): HA 3.895 3.895 3.944 -0.049 RESID 26 (Q): C 176.075 176.075 176.509 -0.434 RESID 26 (Q): CA 56.959 56.959 56.717 0.242 RESID 26 (Q): CB 28.764 28.764 28.420 0.344 RESID 26 (Q): H 7.467 7.467 7.279 0.188 RESID 27 (F): N 116.668 116.668 115.064 1.604 RESID 27 (F): HA 4.594 4.594 4.488 0.106 RESID 27 (F): C 175.107 175.107 174.917 0.190 RESID 27 (F): CA 56.629 56.629 57.132 -0.503 RESID 27 (F): CB 39.909 39.909 39.837 0.073 RESID 27 (F): H 7.343 7.343 7.337 0.006 RESID 28 (S): N 114.121 114.121 114.546 -0.425 RESID 28 (S): HA 4.151 4.151 4.277 -0.126 RESID 28 (S): C 173.703 173.703 173.079 0.624 RESID 28 (S): CA 57.662 57.662 56.170 1.492 RESID 28 (S): CB 63.931 63.931 64.728 -0.797 RESID 28 (S): H 7.336 7.336 6.965 0.371 RESID 29 (D): N 122.733 122.733 122.213 0.520 RESID 29 (D): HA 4.601 4.601 4.885 -0.284 RESID 29 (D): C 176.320 176.320 176.666 -0.346 RESID 29 (D): CA 54.194 54.194 54.609 -0.415 RESID 29 (D): CB 41.145 41.145 40.583 0.562 RESID 29 (D): H 8.370 8.370 8.556 -0.186 RESID 30 (V): N 119.197 119.197 122.781 -3.584 RESID 30 (V): HA 4.096 4.096 3.981 0.115 RESID 30 (V): C 176.232 176.232 176.989 -0.757 RESID 30 (V): CA 62.417 62.417 64.782 -2.365 RESID 30 (V): CB 33.024 33.024 32.574 0.450 RESID 30 (V): H 7.968 7.968 8.230 -0.262 RESID 31 (E): N 124.470 124.470 117.376 7.094 RESID 31 (E): HA 4.260 4.260 4.292 -0.032 RESID 31 (E): C 176.526 176.526 176.608 -0.082 RESID 31 (E): CA 56.706 56.706 57.343 -0.637 RESID 31 (E): CB 30.250 30.250 28.883 1.367 RESID 31 (E): H 8.502 8.502 8.548 -0.046 RESID 32 (E): N 122.145 122.145 119.971 2.174 RESID 32 (E): HA 4.233 4.233 4.279 -0.046 RESID 32 (E): C 176.172 176.172 175.810 0.362 RESID 32 (E): CA 56.732 56.732 56.109 0.623 RESID 32 (E): CB 30.643 30.643 28.930 1.713 RESID 32 (E): H 8.426 8.426 8.076 0.350 RESID 33 (N): N 119.562 119.562 115.592 3.970 RESID 33 (N): HA 4.708 4.708 4.410 0.298 RESID 33 (N): C 174.983 174.983 174.765 0.218 RESID 33 (N): CA 53.360 53.360 54.320 -0.960 RESID 33 (N): CB 38.994 38.994 37.469 1.525 RESID 33 (N): H 8.503 8.503 8.049 0.454 RESID 34 (R): N 122.040 122.040 119.122 2.918 RESID 34 (R): HA 4.411 4.411 4.530 -0.119 RESID 34 (R): C 176.470 176.470 175.067 1.403 RESID 34 (R): CA 56.151 56.151 55.809 0.341 RESID 34 (R): CB 30.891 30.891 31.155 -0.264 RESID 34 (R): H 8.330 8.330 8.076 0.254 RESID 35 (T): N 115.850 115.850 114.164 1.686 RESID 35 (T): HA 4.329 4.329 4.509 -0.180 RESID 35 (T): C 174.429 174.429 174.276 0.153 RESID 35 (T): CA 62.079 62.079 62.087 -0.008 RESID 35 (T): CB 69.825 69.825 68.310 1.515 RESID 35 (T): H 8.283 8.283 7.878 0.405 RESID 36 (E): N 123.074 123.074 128.145 -5.071 RESID 36 (E): HA 4.311 4.311 4.566 -0.255 RESID 36 (E): C 175.641 175.641 174.844 0.797 RESID 36 (E): CA 56.396 56.396 56.318 0.078 RESID 36 (E): CB 30.379 30.379 31.366 -0.987 RESID 36 (E): H 8.402 8.402 8.445 -0.043 RESID 37 (A): N 126.190 126.190 129.441 -3.251 RESID 37 (A): HA 4.613 4.613 4.809 -0.196 RESID 37 (A): C 175.419 175.419 176.131 -0.712 RESID 37 (A): CA 50.532 50.532 50.475 0.057 RESID 37 (A): CB 18.633 18.633 18.664 -0.031 RESID 37 (A): H 8.314 8.314 8.434 -0.120 RESID 38 (P): HA 4.427 4.427 4.662 -0.235 RESID 38 (P): C 177.029 177.029 176.249 0.780 RESID 38 (P): CA 63.216 63.216 62.003 1.213 RESID 38 (P): CB 32.134 32.134 32.451 -0.317 RESID 39 (E): N 121.295 121.295 119.687 1.608 RESID 39 (E): HA 4.301 4.301 4.345 -0.044 RESID 39 (E): C 177.079 177.079 176.837 0.242 RESID 39 (E): CA 56.836 56.836 56.245 0.591 RESID 39 (E): CB 30.441 30.441 27.981 2.460 RESID 39 (E): H 8.640 8.640 8.677 -0.037 RESID 40 (G): N 110.317 110.317 115.056 -4.739 RESID 40 (G): C 174.602 174.602 174.634 -0.032 RESID 40 (G): CA 45.485 45.485 44.671 0.814 RESID 40 (G): H 8.521 8.521 8.417 0.104 RESID 41 (T): N 113.178 113.178 118.521 -5.343 RESID 41 (T): HA 4.385 4.385 4.007 0.378 RESID 41 (T): C 175.499 175.499 176.099 -0.600 RESID 41 (T): CA 62.273 62.273 66.368 -4.095 RESID 41 (T): CB 69.917 69.917 68.904 1.013 RESID 41 (T): H 8.268 8.268 7.778 0.490 RESID 42 (E): N 123.140 123.140 122.364 0.776 RESID 42 (E): HA 4.371 4.371 4.021 0.350 RESID 42 (E): C 177.161 177.161 178.423 -1.262 RESID 42 (E): CA 57.492 57.492 59.288 -1.796 RESID 42 (E): CB 29.924 29.924 29.263 0.661 RESID 42 (E): H 8.847 8.847 8.901 -0.054 RESID 43 (S): N 115.679 115.679 115.674 0.005 RESID 43 (S): HA 4.430 4.430 3.967 0.463 RESID 43 (S): C 175.673 175.673 176.557 -0.884 RESID 43 (S): CA 58.925 58.925 61.596 -2.671 RESID 43 (S): CB 63.710 63.710 62.816 0.894 RESID 43 (S): H 8.510 8.510 8.458 0.052 RESID 44 (E): N 123.102 123.102 120.163 2.939 RESID 44 (E): HA 3.992 3.992 4.069 -0.077 RESID 44 (E): C 177.924 177.924 178.415 -0.491 RESID 44 (E): CA 59.074 59.074 58.521 0.553 RESID 44 (E): CB 29.413 29.413 29.450 -0.037 RESID 44 (E): H 8.350 8.350 7.818 0.532 RESID 45 (A): N 120.958 120.958 122.561 -1.603 RESID 45 (A): HA 4.131 4.131 4.112 0.019 RESID 45 (A): C 180.641 180.641 178.975 1.666 RESID 45 (A): CA 55.157 55.157 54.894 0.263 RESID 45 (A): CB 18.575 18.575 18.808 -0.234 RESID 45 (A): H 8.227 8.227 7.649 0.578 RESID 46 (V): N 118.867 118.867 119.664 -0.797 RESID 46 (V): HA 3.496 3.496 3.520 -0.024 RESID 46 (V): C 176.724 176.724 176.944 -0.220 RESID 46 (V): CA 66.189 66.189 65.408 0.781 RESID 46 (V): CB 31.811 31.811 31.168 0.643 RESID 46 (V): H 7.569 7.569 7.634 -0.065 RESID 47 (K): N 117.922 117.922 119.671 -1.749 RESID 47 (K): HA 3.719 3.719 3.820 -0.101 RESID 47 (K): C 178.888 178.888 178.466 0.422 RESID 47 (K): CA 59.801 59.801 59.233 0.568 RESID 47 (K): CB 32.514 32.514 31.761 0.753 RESID 47 (K): H 7.437 7.437 8.213 -0.776 RESID 48 (Q): N 116.490 116.490 117.780 -1.290 RESID 48 (Q): HA 3.712 3.712 4.039 -0.327 RESID 48 (Q): C 177.625 177.625 177.709 -0.084 RESID 48 (Q): CA 59.027 59.027 58.250 0.777 RESID 48 (Q): CB 28.103 28.103 27.900 0.203 RESID 48 (Q): H 8.168 8.168 7.322 0.846 RESID 49 (A): N 120.362 120.362 123.585 -3.223 RESID 49 (A): HA 4.227 4.227 3.852 0.375 RESID 49 (A): C 179.807 179.807 179.369 0.438 RESID 49 (A): CA 54.930 54.930 54.970 -0.040 RESID 49 (A): CB 18.708 18.708 18.214 0.494 RESID 49 (A): H 7.789 7.789 7.979 -0.190 RESID 50 (L): N 120.591 120.591 117.987 2.604 RESID 50 (L): HA 4.151 4.151 4.110 0.041 RESID 50 (L): C 179.225 179.225 179.219 0.006 RESID 50 (L): CA 58.581 58.581 57.021 1.560 RESID 50 (L): CB 42.279 42.279 40.197 2.082 RESID 50 (L): H 8.491 8.491 8.603 -0.112 RESID 51 (R): N 118.934 118.934 120.772 -1.838 RESID 51 (R): HA 3.772 3.772 3.834 -0.062 RESID 51 (R): C 178.618 178.618 178.405 0.213 RESID 51 (R): CA 60.954 60.954 59.594 1.360 RESID 51 (R): CB 30.888 30.888 29.890 0.998 RESID 51 (R): H 8.170 8.170 7.617 0.553 RESID 52 (E): N 116.532 116.532 117.887 -1.355 RESID 52 (E): HA 4.156 4.156 4.059 0.097 RESID 52 (E): C 179.937 179.937 178.318 1.619 RESID 52 (E): CA 59.383 59.383 58.449 0.934 RESID 52 (E): CB 29.640 29.640 29.625 0.015 RESID 52 (E): H 7.914 7.914 7.360 0.554 RESID 53 (A): N 123.226 123.226 122.562 0.664 RESID 53 (A): HA 4.473 4.473 4.011 0.462 RESID 53 (A): C 181.683 181.683 179.494 2.189 RESID 53 (A): CA 55.114 55.114 54.811 0.303 RESID 53 (A): CB 19.476 19.476 18.514 0.962 RESID 53 (A): H 8.902 8.902 7.944 0.958 RESID 54 (G): N 108.711 108.711 105.354 3.357 RESID 54 (G): C 175.330 175.330 175.735 -0.405 RESID 54 (G): CA 47.111 47.111 46.893 0.218 RESID 54 (G): H 9.186 9.186 8.529 0.657 RESID 55 (D): N 122.891 122.891 121.030 1.861 RESID 55 (D): C 179.023 179.023 177.564 1.459 RESID 55 (D): CA 57.752 57.752 56.727 1.025 RESID 55 (D): CB 39.839 39.839 41.295 -1.456 RESID 55 (D): H 8.224 8.224 7.512 0.712 RESID 56 (E): N 120.753 120.753 120.382 0.371 RESID 56 (E): HA 4.180 4.180 4.110 0.070 RESID 56 (E): C 178.472 178.472 178.679 -0.207 RESID 56 (E): CA 59.600 59.600 59.082 0.518 RESID 56 (E): CB 29.782 29.782 30.027 -0.245 RESID 56 (E): H 8.282 8.282 8.068 0.214 RESID 57 (F): N 121.604 121.604 120.009 1.595 RESID 57 (F): HA 4.341 4.341 4.297 0.044 RESID 57 (F): C 177.008 177.008 177.243 -0.235 RESID 57 (F): CA 61.915 61.915 62.118 -0.203 RESID 57 (F): CB 40.025 40.025 39.553 0.472 RESID 57 (F): H 8.671 8.671 9.056 -0.385 RESID 58 (E): N 116.765 116.765 119.433 -2.668 RESID 58 (E): HA 3.667 3.667 3.949 -0.282 RESID 58 (E): C 177.661 177.661 177.788 -0.127 RESID 58 (E): CA 58.795 58.795 59.555 -0.760 RESID 58 (E): CB 29.783 29.783 29.462 0.321 RESID 58 (E): H 8.136 8.136 8.279 -0.143 RESID 59 (L): N 117.344 117.344 118.242 -0.898 RESID 59 (L): HA 4.201 4.201 4.221 -0.020 RESID 59 (L): C 178.953 178.953 179.238 -0.285 RESID 59 (L): CA 56.973 56.973 56.743 0.230 RESID 59 (L): CB 42.976 42.976 41.919 1.057 RESID 59 (L): H 7.513 7.513 7.236 0.277 RESID 60 (R): N 117.779 117.779 121.431 -3.652 RESID 60 (R): HA 3.957 3.957 3.896 0.061 RESID 60 (R): C 177.342 177.342 176.946 0.396 RESID 60 (R): CA 57.901 57.901 57.657 0.244 RESID 60 (R): CB 31.153 31.153 30.520 0.633 RESID 60 (R): H 8.072 8.072 7.992 0.080 RESID 61 (Y): N 119.056 119.056 116.971 2.085 RESID 61 (Y): HA 4.744 4.744 4.759 -0.015 RESID 61 (Y): C 175.214 175.214 174.752 0.462 RESID 61 (Y): CA 56.294 56.294 56.063 0.231 RESID 61 (Y): CB 37.024 37.024 37.735 -0.711 RESID 61 (Y): H 8.050 8.050 8.018 0.032 RESID 62 (R): N 119.956 119.956 123.026 -3.070 RESID 62 (R): HA 4.058 4.058 4.191 -0.133 RESID 62 (R): C 178.183 178.183 177.766 0.417 RESID 62 (R): CA 59.025 59.025 60.261 -1.236 RESID 62 (R): CB 30.139 30.139 30.504 -0.365 RESID 62 (R): H 7.419 7.419 8.372 -0.953 RESID 63 (R): HA 4.222 4.222 4.234 -0.012 RESID 63 (R): C 177.387 177.387 178.145 -0.758 RESID 63 (R): CA 57.730 57.730 59.029 -1.299 RESID 63 (R): CB 29.179 29.179 29.509 -0.330 RESID 64 (A): N 122.003 122.003 122.396 -0.393 RESID 64 (A): HA 4.100 4.100 4.255 -0.155 RESID 64 (A): C 179.975 179.975 179.567 0.408 RESID 64 (A): CA 54.579 54.579 54.693 -0.114 RESID 64 (A): CB 18.636 18.636 18.401 0.235 RESID 64 (A): H 7.868 7.868 7.837 0.031 RESID 65 (F): N 115.858 115.858 119.828 -3.970 RESID 65 (F): HA 4.800 4.800 4.465 0.335 RESID 65 (F): C 177.376 177.376 177.666 -0.290 RESID 65 (F): CA 58.222 58.222 61.248 -3.026 RESID 65 (F): CB 38.877 38.877 39.493 -0.617 RESID 65 (F): H 8.579 8.579 8.715 -0.136 RESID 66 (S): N 116.942 116.942 115.657 1.285 RESID 66 (S): HA 4.223 4.223 4.113 0.110 RESID 66 (S): C 176.472 176.472 176.684 -0.212 RESID 66 (S): CA 61.764 61.764 61.160 0.604 RESID 66 (S): CB 63.012 63.012 63.120 -0.108 RESID 66 (S): H 8.232 8.232 8.408 -0.176 RESID 67 (D): N 121.623 121.623 123.583 -1.960 RESID 67 (D): HA 4.487 4.487 4.479 0.008 RESID 67 (D): C 178.404 178.404 178.782 -0.378 RESID 67 (D): CA 56.827 56.827 57.006 -0.179 RESID 67 (D): CB 40.176 40.176 41.119 -0.943 RESID 67 (D): H 8.476 8.476 7.768 0.708 RESID 68 (L): N 121.200 121.200 118.730 2.470 RESID 68 (L): HA 4.104 4.104 4.012 0.092 RESID 68 (L): C 179.046 179.046 178.707 0.339 RESID 68 (L): CA 57.972 57.972 57.244 0.728 RESID 68 (L): CB 42.555 42.555 41.810 0.745 RESID 68 (L): H 7.889 7.889 8.287 -0.398 RESID 69 (T): N 110.282 110.282 112.693 -2.411 RESID 69 (T): HA 4.086 4.086 3.738 0.348 RESID 69 (T): C 177.457 177.457 176.345 1.112 RESID 69 (T): CA 65.839 65.839 66.019 -0.180 RESID 69 (T): CB 68.442 68.442 68.238 0.204 RESID 69 (T): H 8.493 8.493 7.940 0.553 RESID 70 (S): N 116.582 116.582 116.564 0.018 RESID 70 (S): HA 4.330 4.330 4.336 -0.006 RESID 70 (S): C 175.607 175.607 176.957 -1.350 RESID 70 (S): CA 60.676 60.676 60.422 0.254 RESID 70 (S): CB 63.301 63.301 62.916 0.385 RESID 70 (S): H 7.754 7.754 7.660 0.094 RESID 71 (Q): N 119.129 119.129 122.132 -3.003 RESID 71 (Q): HA 4.108 4.108 4.131 -0.023 RESID 71 (Q): C 176.338 176.338 177.236 -0.898 RESID 71 (Q): CA 57.407 57.407 57.917 -0.510 RESID 71 (Q): CB 29.533 29.533 28.795 0.738 RESID 71 (Q): H 7.754 7.754 7.422 0.332 RESID 72 (L): N 118.804 118.804 118.390 0.414 RESID 72 (L): HA 4.312 4.312 4.333 -0.021 RESID 72 (L): C 174.285 174.285 175.759 -1.474 RESID 72 (L): CA 55.437 55.437 53.543 1.894 RESID 72 (L): CB 43.888 43.888 41.681 2.207 RESID 72 (L): H 7.577 7.577 7.478 0.099 RESID 73 (H): HA 4.644 4.644 4.411 0.233 RESID 73 (H): C 174.452 174.452 175.091 -0.639 RESID 73 (H): CA 54.964 54.964 57.421 -2.457 RESID 73 (H): CB 28.747 28.747 29.713 -0.966 RESID 74 (I): N 122.470 122.470 128.097 -5.627 RESID 74 (I): HA 4.207 4.207 4.080 0.127 RESID 74 (I): CA 61.962 61.962 61.351 0.611 RESID 74 (I): CB 38.952 38.952 39.135 -0.182 RESID 74 (I): H 8.767 8.767 8.278 0.489 RESID 75 (T): N 120.535 120.535 121.772 -1.237 RESID 75 (T): HA 4.325 4.325 4.936 -0.611 RESID 75 (T): H 7.953 7.953 8.527 -0.574 RESID 77 (G): CA 44.791 44.791 44.827 -0.036 RESID 78 (T): N 130.040 130.040 119.282 10.758 RESID 78 (T): HA 4.147 4.147 4.461 -0.314 RESID 78 (T): H 8.795 8.795 7.855 0.940 RESID 79 (A): HA 4.827 4.827 4.310 0.517 RESID 79 (A): C 177.644 177.644 178.004 -0.360 RESID 79 (A): CA 51.117 51.117 51.391 -0.274 RESID 79 (A): CB 21.518 21.518 20.115 1.403 RESID 80 (Y): N 121.374 121.374 121.521 -0.147 RESID 80 (Y): HA 4.648 4.648 3.228 1.420 RESID 80 (Y): C 176.560 176.560 177.143 -0.583 RESID 80 (Y): CA 60.846 60.846 61.358 -0.512 RESID 80 (Y): CB 38.165 38.165 38.174 -0.009 RESID 80 (Y): H 8.858 8.858 8.759 0.099 RESID 81 (Q): N 115.124 115.124 118.285 -3.161 RESID 81 (Q): HA 3.802 3.802 3.633 0.169 RESID 81 (Q): C 178.330 178.330 177.975 0.355 RESID 81 (Q): CA 59.911 59.911 59.695 0.216 RESID 81 (Q): CB 28.016 28.016 28.044 -0.028 RESID 81 (Q): H 8.532 8.532 8.751 -0.219 RESID 82 (S): N 114.423 114.423 115.276 -0.853 RESID 82 (S): HA 4.253 4.253 4.050 0.203 RESID 82 (S): CA 62.089 62.089 60.891 1.198 RESID 82 (S): CB 63.338 63.338 62.919 0.419 RESID 82 (S): H 7.356 7.356 7.542 -0.186 RESID 83 (F): HA 3.937 3.937 4.001 -0.064 RESID 83 (F): C 175.136 175.136 176.443 -1.307 RESID 83 (F): CA 61.335 61.335 60.806 0.529 RESID 83 (F): CB 39.433 39.433 39.153 0.280 RESID 84 (E): N 119.917 119.917 119.116 0.801 RESID 84 (E): HA 3.331 3.331 3.607 -0.276 RESID 84 (E): C 177.012 177.012 178.629 -1.617 RESID 84 (E): CA 59.146 59.146 59.350 -0.204 RESID 84 (E): CB 30.460 30.460 29.040 1.420 RESID 84 (E): H 8.659 8.659 8.327 0.332 RESID 85 (Q): N 115.027 115.027 116.589 -1.562 RESID 85 (Q): HA 3.888 3.888 3.954 -0.066 RESID 85 (Q): C 178.571 178.571 177.863 0.708 RESID 85 (Q): CA 59.103 59.103 57.983 1.121 RESID 85 (Q): CB 28.586 28.586 28.183 0.403 RESID 85 (Q): H 7.592 7.592 7.815 -0.223 RESID 86 (V): N 118.481 118.481 116.213 2.268 RESID 86 (V): HA 3.644 3.644 3.726 -0.082 RESID 86 (V): C 177.898 177.898 178.272 -0.374 RESID 86 (V): CA 66.100 66.100 64.588 1.512 RESID 86 (V): CB 31.799 31.799 32.367 -0.568 RESID 86 (V): H 7.164 7.164 7.071 0.093 RESID 87 (V): N 119.825 119.825 117.642 2.183 RESID 87 (V): HA 3.028 3.028 3.371 -0.343 RESID 87 (V): C 177.853 177.853 177.077 0.776 RESID 87 (V): CA 66.394 66.394 65.392 1.002 RESID 87 (V): CB 31.044 31.044 30.882 0.162 RESID 87 (V): H 7.980 7.980 7.382 0.598 RESID 88 (N): N 117.625 117.625 117.946 -0.321 RESID 88 (N): HA 4.283 4.283 4.493 -0.210 RESID 88 (N): C 178.987 178.987 176.975 2.012 RESID 88 (N): CA 55.449 55.449 55.110 0.339 RESID 88 (N): CB 37.329 37.329 38.228 -0.899 RESID 88 (N): H 8.437 8.437 8.382 0.055 RESID 89 (E): N 118.940 118.940 119.735 -0.795 RESID 89 (E): HA 4.001 4.001 4.101 -0.100 RESID 89 (E): C 179.305 179.305 178.640 0.665 RESID 89 (E): CA 59.016 59.016 58.318 0.698 RESID 89 (E): CB 29.120 29.120 29.428 -0.308 RESID 89 (E): H 7.377 7.377 7.812 -0.435 RESID 90 (L): N 120.797 120.797 120.447 0.350 RESID 90 (L): HA 3.821 3.821 4.009 -0.188 RESID 90 (L): C 178.249 178.249 178.476 -0.227 RESID 90 (L): CA 57.491 57.491 57.455 0.036 RESID 90 (L): CB 41.502 41.502 41.874 -0.372 RESID 90 (L): H 7.608 7.608 7.513 0.095 RESID 91 (F): N 113.366 113.366 119.520 -6.154 RESID 91 (F): HA 4.532 4.532 4.039 0.493 RESID 91 (F): C 176.475 176.475 178.026 -1.551 RESID 91 (F): CA 57.504 57.504 61.294 -3.790 RESID 91 (F): CB 39.470 39.470 39.197 0.273 RESID 91 (F): H 7.024 7.024 7.614 -0.590 RESID 92 (R): N 123.994 123.994 120.150 3.844 RESID 92 (R): HA 3.965 3.965 4.122 -0.157 RESID 92 (R): C 177.152 177.152 177.165 -0.013 RESID 92 (R): CA 59.743 59.743 58.260 1.483 RESID 92 (R): CB 30.171 30.171 29.845 0.327 RESID 92 (R): H 7.237 7.237 8.440 -1.203 RESID 93 (D): N 116.866 116.866 116.028 0.838 RESID 93 (D): HA 4.823 4.823 4.543 0.280 RESID 93 (D): C 175.589 175.589 176.512 -0.923 RESID 93 (D): CA 54.068 54.068 53.872 0.196 RESID 93 (D): CB 40.755 40.755 41.118 -0.363 RESID 93 (D): H 8.711 8.711 7.606 1.105 RESID 94 (G): N 108.978 108.978 107.604 1.374 RESID 94 (G): C 172.635 172.635 174.059 -1.424 RESID 94 (G): CA 43.818 43.818 44.342 -0.524 RESID 94 (G): H 7.582 7.582 7.489 0.093 RESID 95 (V): N 120.777 120.777 118.355 2.422 RESID 95 (V): HA 3.545 3.545 3.331 0.214 RESID 95 (V): C 174.452 174.452 174.438 0.014 RESID 95 (V): CA 62.875 62.875 63.128 -0.253 RESID 95 (V): CB 32.148 32.148 31.457 0.691 RESID 95 (V): H 8.293 8.293 6.899 1.394 RESID 96 (N): N 116.198 116.198 126.325 -10.127 RESID 96 (N): HA 4.070 4.070 4.359 -0.289 RESID 96 (N): C 175.243 175.243 175.430 -0.187 RESID 96 (N): CA 51.784 51.784 51.251 0.533 RESID 96 (N): CB 39.849 39.849 40.303 -0.454 RESID 96 (N): H 6.401 6.401 7.823 -1.422 RESID 97 (W): N 118.776 118.776 121.230 -2.454 RESID 97 (W): HA 4.588 4.588 4.377 0.211 RESID 97 (W): C 178.207 178.207 178.231 -0.024 RESID 97 (W): CA 61.083 61.083 60.060 1.023 RESID 97 (W): CB 30.676 30.676 29.340 1.336 RESID 97 (W): H 8.530 8.530 8.756 -0.226 RESID 98 (G): N 106.573 106.573 106.696 -0.123 RESID 98 (G): C 177.485 177.485 175.913 1.572 RESID 98 (G): CA 47.505 47.505 46.887 0.618 RESID 98 (G): H 8.634 8.634 8.924 -0.290 RESID 99 (R): N 121.627 121.627 121.370 0.257 RESID 99 (R): HA 3.999 3.999 4.099 -0.100 RESID 99 (R): C 177.693 177.693 178.553 -0.860 RESID 99 (R): CA 58.487 58.487 57.449 1.038 RESID 99 (R): CB 31.363 31.363 29.618 1.745 RESID 99 (R): H 8.214 8.214 7.638 0.576 RESID 100 (I): N 121.379 121.379 120.803 0.576 RESID 100 (I): HA 3.986 3.986 3.955 0.031 RESID 100 (I): C 178.143 178.143 177.842 0.301 RESID 100 (I): CA 67.148 67.148 65.058 2.090 RESID 100 (I): CB 37.099 37.099 37.721 -0.622 RESID 100 (I): H 7.810 7.810 7.144 0.666 RESID 101 (V): N 121.444 121.444 119.741 1.703 RESID 101 (V): HA 3.458 3.458 3.415 0.043 RESID 101 (V): C 177.752 177.752 177.892 -0.140 RESID 101 (V): CA 68.165 68.165 66.824 1.341 RESID 101 (V): CB 31.423 31.423 31.204 0.218 RESID 101 (V): H 8.378 8.378 7.672 0.706 RESID 102 (A): N 121.864 121.864 122.429 -0.565 RESID 102 (A): HA 3.174 3.174 3.522 -0.348 RESID 102 (A): C 178.223 178.223 178.547 -0.324 RESID 102 (A): CA 55.256 55.256 54.611 0.645 RESID 102 (A): CB 18.631 18.631 17.551 1.080 RESID 102 (A): H 7.693 7.693 7.758 -0.065 RESID 103 (F): N 119.560 119.560 119.389 0.171 RESID 103 (F): HA 3.986 3.986 3.999 -0.013 RESID 103 (F): C 176.264 176.264 177.177 -0.913 RESID 103 (F): CA 60.811 60.811 60.932 -0.121 RESID 103 (F): CB 38.585 38.585 39.027 -0.442 RESID 103 (F): H 8.096 8.096 7.776 0.320 RESID 104 (F): N 120.694 120.694 117.052 3.642 RESID 104 (F): HA 3.347 3.347 3.901 -0.554 RESID 104 (F): C 177.604 177.604 177.858 -0.254 RESID 104 (F): CA 62.995 62.995 60.569 2.426 RESID 104 (F): CB 36.626 36.626 38.126 -1.500 RESID 104 (F): H 8.087 8.087 8.296 -0.209 RESID 105 (S): N 114.775 114.775 115.932 -1.157 RESID 105 (S): HA 4.444 4.444 4.398 0.046 RESID 105 (S): C 177.605 177.605 176.635 0.970 RESID 105 (S): CA 63.767 63.767 62.283 1.484 RESID 105 (S): CB 63.409 63.409 63.021 0.388 RESID 105 (S): H 8.514 8.514 8.210 0.304 RESID 106 (F): N 124.632 124.632 122.260 2.372 RESID 106 (F): HA 4.071 4.071 4.346 -0.275 RESID 106 (F): C 176.639 176.639 178.378 -1.739 RESID 106 (F): CA 60.185 60.185 59.645 0.540 RESID 106 (F): CB 38.639 38.639 37.738 0.901 RESID 106 (F): H 9.146 9.146 8.120 1.026 RESID 107 (G): N 106.495 106.495 107.005 -0.510 RESID 107 (G): C 176.647 176.647 176.290 0.357 RESID 107 (G): CA 47.998 47.998 47.302 0.696 RESID 107 (G): H 8.063 8.063 8.016 0.047 RESID 108 (G): N 107.786 107.786 109.851 -2.065 RESID 108 (G): C 174.589 174.589 176.345 -1.756 RESID 108 (G): CA 47.931 47.931 46.952 0.979 RESID 108 (G): H 8.900 8.900 8.126 0.774 RESID 109 (A): N 124.959 124.959 125.414 -0.455 RESID 109 (A): HA 4.216 4.216 4.200 0.016 RESID 109 (A): C 181.113 181.113 179.270 1.843 RESID 109 (A): CA 55.098 55.098 54.886 0.212 RESID 109 (A): CB 18.418 18.418 18.673 -0.255 RESID 109 (A): H 8.343 8.343 7.821 0.522 RESID 110 (L): N 119.336 119.336 119.327 0.009 RESID 110 (L): HA 4.017 4.017 3.965 0.052 RESID 110 (L): C 180.100 180.100 179.192 0.908 RESID 110 (L): CA 57.400 57.400 58.171 -0.771 RESID 110 (L): CB 42.562 42.562 41.772 0.790 RESID 110 (L): H 8.296 8.296 8.540 -0.244 RESID 111 (C): N 119.466 119.466 117.016 2.450 RESID 111 (C): HA 3.818 3.818 4.103 -0.285 RESID 111 (C): C 175.954 175.954 177.015 -1.061 RESID 111 (C): CA 64.665 64.665 62.174 2.491 RESID 111 (C): CB 26.724 26.724 25.691 1.033 RESID 111 (C): H 8.207 8.207 8.648 -0.441 RESID 112 (V): N 119.086 119.086 122.486 -3.400 RESID 112 (V): HA 3.379 3.379 3.630 -0.251 RESID 112 (V): C 177.356 177.356 177.823 -0.467 RESID 112 (V): CA 67.316 67.316 66.620 0.696 RESID 112 (V): CB 31.944 31.944 31.835 0.109 RESID 112 (V): H 8.110 8.110 7.346 0.764 RESID 113 (E): N 119.448 119.448 119.279 0.169 RESID 113 (E): HA 4.094 4.094 4.052 0.042 RESID 113 (E): C 178.264 178.264 179.158 -0.894 RESID 113 (E): CA 59.336 59.336 59.109 0.227 RESID 113 (E): CB 29.326 29.326 28.933 0.393 RESID 113 (E): H 8.190 8.190 8.132 0.058 RESID 114 (S): N 113.847 113.847 116.020 -2.173 RESID 114 (S): HA 3.886 3.886 4.162 -0.276 RESID 114 (S): C 175.485 175.485 175.956 -0.471 RESID 114 (S): CA 63.249 63.249 62.428 0.821 RESID 114 (S): CB 62.229 62.229 62.927 -0.698 RESID 114 (S): H 7.757 7.757 8.141 -0.384 RESID 115 (V): N 121.093 121.093 121.896 -0.803 RESID 115 (V): HA 3.201 3.201 3.478 -0.277 RESID 115 (V): C 179.471 179.471 178.100 1.371 RESID 115 (V): CA 66.746 66.746 65.819 0.927 RESID 115 (V): CB 31.412 31.412 30.618 0.794 RESID 115 (V): H 7.423 7.423 7.477 -0.054 RESID 116 (D): N 123.023 123.023 120.793 2.230 RESID 116 (D): HA 4.398 4.398 4.404 -0.006 RESID 116 (D): C 178.029 178.029 177.623 0.406 RESID 116 (D): CA 57.471 57.471 57.148 0.324 RESID 116 (D): CB 41.004 41.004 40.573 0.431 RESID 116 (D): H 8.365 8.365 8.177 0.188 RESID 117 (K): N 116.212 116.212 117.407 -1.195 RESID 117 (K): HA 4.384 4.384 4.413 -0.029 RESID 117 (K): C 175.049 175.049 175.395 -0.346 RESID 117 (K): CA 55.685 55.685 55.873 -0.188 RESID 117 (K): CB 32.317 32.317 32.559 -0.242 RESID 117 (K): H 7.698 7.698 7.446 0.252 RESID 118 (E): N 114.271 114.271 114.696 -0.425 RESID 118 (E): HA 3.973 3.973 3.883 0.090 RESID 118 (E): C 176.065 176.065 175.717 0.348 RESID 118 (E): CA 57.766 57.766 57.686 0.080 RESID 118 (E): CB 26.540 26.540 27.354 -0.814 RESID 118 (E): H 7.959 7.959 8.189 -0.230 RESID 119 (M): N 119.260 119.260 118.142 1.118 RESID 119 (M): HA 4.822 4.822 4.686 0.136 RESID 119 (M): C 176.817 176.817 175.687 1.130 RESID 119 (M): CA 53.675 53.675 54.153 -0.478 RESID 119 (M): CB 31.867 31.867 31.388 0.479 RESID 119 (M): H 8.542 8.542 8.523 0.019 RESID 120 (Q): N 119.766 119.766 119.843 -0.077 RESID 120 (Q): HA 3.489 3.489 3.795 -0.306 RESID 120 (Q): C 177.471 177.471 177.803 -0.332 RESID 120 (Q): CA 60.166 60.166 58.818 1.348 RESID 120 (Q): CB 27.667 27.667 28.813 -1.146 RESID 120 (Q): H 8.796 8.796 8.232 0.564 RESID 121 (V): N 117.292 117.292 113.821 3.471 RESID 121 (V): HA 4.056 4.056 3.850 0.206 RESID 121 (V): C 175.676 175.676 176.483 -0.807 RESID 121 (V): CA 63.612 63.612 64.362 -0.750 RESID 121 (V): CB 31.494 31.494 31.418 0.076 RESID 121 (V): H 7.959 7.959 7.879 0.080 RESID 122 (L): N 117.436 117.436 120.529 -3.093 RESID 122 (L): HA 3.872 3.872 4.045 -0.173 RESID 122 (L): C 177.962 177.962 178.659 -0.697 RESID 122 (L): CA 55.528 55.528 57.407 -1.879 RESID 122 (L): CB 41.369 41.369 41.586 -0.217 RESID 122 (L): H 7.887 7.887 7.395 0.492 RESID 123 (V): N 120.028 120.028 119.538 0.490 RESID 123 (V): HA 3.379 3.379 3.546 -0.167 RESID 123 (V): C 177.040 177.040 177.098 -0.058 RESID 123 (V): CA 67.817 67.817 65.565 2.252 RESID 123 (V): CB 30.889 30.889 31.490 -0.601 RESID 123 (V): H 7.444 7.444 7.517 -0.073 RESID 124 (S): N 111.168 111.168 114.013 -2.845 RESID 124 (S): HA 3.979 3.979 4.246 -0.267 RESID 124 (S): C 177.070 177.070 176.576 0.494 RESID 124 (S): CA 61.254 61.254 61.160 0.094 RESID 124 (S): CB 62.403 62.403 62.718 -0.315 RESID 124 (S): H 8.394 8.394 7.486 0.908 RESID 125 (R): N 123.526 123.526 120.949 2.577 RESID 125 (R): HA 3.710 3.710 3.711 -0.001 RESID 125 (R): C 175.751 175.751 177.615 -1.864 RESID 125 (R): CA 58.738 58.738 58.238 0.500 RESID 125 (R): CB 29.845 29.845 29.489 0.356 RESID 125 (R): H 6.696 6.696 7.103 -0.407 RESID 126 (I): N 118.795 118.795 120.605 -1.810 RESID 126 (I): HA 2.855 2.855 3.223 -0.368 RESID 126 (I): C 177.974 177.974 177.192 0.782 RESID 126 (I): CA 64.959 64.959 65.130 -0.171 RESID 126 (I): CB 37.666 37.666 37.459 0.207 RESID 126 (I): H 8.124 8.124 8.006 0.118 RESID 127 (A): N 119.674 119.674 121.260 -1.586 RESID 127 (A): HA 3.902 3.902 3.806 0.096 RESID 127 (A): C 179.395 179.395 178.995 0.400 RESID 127 (A): CA 55.287 55.287 55.135 0.152 RESID 127 (A): CB 18.520 18.520 17.956 0.564 RESID 127 (A): H 7.711 7.711 7.523 0.188 RESID 128 (A): N 120.850 120.850 121.680 -0.830 RESID 128 (A): HA 4.173 4.173 3.952 0.221 RESID 128 (A): C 181.038 181.038 179.504 1.534 RESID 128 (A): CA 55.261 55.261 54.955 0.306 RESID 128 (A): CB 17.822 17.822 18.456 -0.634 RESID 128 (A): H 7.356 7.356 7.227 0.129 RESID 129 (W): N 121.648 121.648 119.143 2.505 RESID 129 (W): C 179.558 179.558 179.031 0.527 RESID 129 (W): CA 57.788 57.788 58.328 -0.540 RESID 129 (W): CB 28.918 28.918 27.991 0.927 RESID 129 (W): H 9.087 9.087 8.141 0.946 RESID 130 (M): N 117.535 117.535 118.450 -0.915 RESID 130 (M): HA 4.345 4.345 4.563 -0.218 RESID 130 (M): C 178.170 178.170 178.928 -0.758 RESID 130 (M): CA 60.179 60.179 58.983 1.196 RESID 130 (M): CB 34.928 34.928 31.561 3.367 RESID 130 (M): H 9.031 9.031 8.716 0.315 RESID 131 (A): N 120.973 120.973 121.544 -0.571 RESID 131 (A): HA 4.100 4.100 4.158 -0.058 RESID 131 (A): C 176.249 176.249 179.649 -3.400 RESID 131 (A): CA 56.176 56.176 55.292 0.884 RESID 131 (A): CB 17.634 17.634 18.231 -0.597 RESID 131 (A): H 8.274 8.274 8.119 0.155 RESID 132 (T): N 117.211 117.211 117.466 -0.255 RESID 132 (T): HA 3.959 3.959 3.926 0.033 RESID 132 (T): C 175.035 175.035 176.387 -1.352 RESID 132 (T): CA 67.312 67.312 67.974 -0.662 RESID 132 (T): CB 69.177 69.177 68.861 0.316 RESID 132 (T): H 8.648 8.648 8.154 0.494 RESID 133 (Y): N 123.705 123.705 123.870 -0.165 RESID 133 (Y): HA 4.018 4.018 4.437 -0.419 RESID 133 (Y): C 179.551 179.551 177.627 1.924 RESID 133 (Y): CA 63.577 63.577 61.847 1.730 RESID 133 (Y): CB 39.312 39.312 38.569 0.743 RESID 133 (Y): H 8.964 8.964 8.585 0.379 RESID 134 (L): N 119.671 119.671 120.343 -0.672 RESID 134 (L): HA 3.832 3.832 3.880 -0.048 RESID 134 (L): C 178.321 178.321 178.380 -0.059 RESID 134 (L): CA 59.586 59.586 58.386 1.200 RESID 134 (L): CB 42.898 42.898 42.016 0.882 RESID 134 (L): H 8.853 8.853 8.650 0.203 RESID 135 (N): N 117.661 117.661 115.992 1.669 RESID 135 (N): HA 4.353 4.353 4.581 -0.228 RESID 135 (N): C 176.407 176.407 176.987 -0.580 RESID 135 (N): CA 56.883 56.883 56.123 0.760 RESID 135 (N): CB 39.219 39.219 38.727 0.492 RESID 135 (N): H 8.455 8.455 8.574 -0.119 RESID 136 (D): N 115.939 115.939 118.574 -2.635 RESID 136 (D): HA 4.335 4.335 4.533 -0.198 RESID 136 (D): C 177.798 177.798 177.791 0.007 RESID 136 (D): CA 56.501 56.501 56.360 0.141 RESID 136 (D): CB 40.861 40.861 41.551 -0.690 RESID 136 (D): H 8.580 8.580 8.440 0.140 RESID 137 (H): N 112.071 112.071 117.285 -5.214 RESID 137 (H): HA 4.552 4.552 4.242 0.310 RESID 137 (H): C 175.780 175.780 176.856 -1.076 RESID 137 (H): CA 56.529 56.529 58.126 -1.597 RESID 137 (H): CB 30.890 30.890 31.065 -0.175 RESID 137 (H): H 8.202 8.202 7.774 0.428 RESID 138 (L): N 117.363 117.363 121.006 -3.643 RESID 138 (L): HA 4.550 4.550 4.257 0.293 RESID 138 (L): C 176.369 176.369 178.029 -1.660 RESID 138 (L): CA 55.696 55.696 56.413 -0.717 RESID 138 (L): CB 43.465 43.465 42.061 1.404 RESID 138 (L): H 7.306 7.306 8.151 -0.845 RESID 139 (E): N 121.917 121.917 119.892 2.025 RESID 139 (E): HA 4.351 4.351 3.883 0.468 RESID 139 (E): C 173.816 173.816 175.967 -2.151 RESID 139 (E): CA 60.529 60.529 61.825 -1.296 RESID 139 (E): CB 27.774 27.774 27.918 -0.144 RESID 139 (E): H 8.706 8.706 8.745 -0.039 RESID 140 (P): HA 4.234 4.234 4.156 0.078 RESID 140 (P): C 179.159 179.159 178.558 0.601 RESID 140 (P): CA 66.582 66.582 66.043 0.539 RESID 140 (P): CB 30.747 30.747 31.334 -0.587 RESID 141 (W): N 118.367 118.367 119.047 -0.680 RESID 141 (W): HA 3.855 3.855 4.377 -0.521 RESID 141 (W): C 179.411 179.411 178.266 1.145 RESID 141 (W): CA 62.205 62.205 60.806 1.399 RESID 141 (W): CB 28.928 28.928 29.361 -0.433 RESID 141 (W): H 7.195 7.195 7.627 -0.432 RESID 142 (I): N 122.553 122.553 119.683 2.870 RESID 142 (I): HA 2.891 2.891 3.294 -0.403 RESID 142 (I): C 178.924 178.924 178.103 0.821 RESID 142 (I): CA 66.241 66.241 65.338 0.902 RESID 142 (I): CB 38.314 38.314 37.450 0.864 RESID 142 (I): H 8.511 8.511 8.184 0.327 RESID 143 (Q): N 116.777 116.777 119.042 -2.265 RESID 143 (Q): HA 3.920 3.920 3.977 -0.057 RESID 143 (Q): C 179.455 179.455 178.717 0.738 RESID 143 (Q): CA 58.567 58.567 58.661 -0.094 RESID 143 (Q): CB 28.068 28.068 28.235 -0.167 RESID 143 (Q): H 8.514 8.514 8.550 -0.036 RESID 144 (E): N 119.467 119.467 119.508 -0.041 RESID 144 (E): HA 4.084 4.084 4.014 0.070 RESID 144 (E): C 176.785 176.785 177.597 -0.812 RESID 144 (E): CA 57.902 57.902 58.470 -0.568 RESID 144 (E): CB 29.915 29.915 29.241 0.674 RESID 144 (E): H 7.646 7.646 8.002 -0.356 RESID 145 (N): N 116.904 116.904 115.620 1.284 RESID 145 (N): HA 4.454 4.454 4.673 -0.219 RESID 145 (N): C 173.890 173.890 175.152 -1.262 RESID 145 (N): CA 53.652 53.652 53.078 0.574 RESID 145 (N): CB 38.204 38.204 39.056 -0.852 RESID 145 (N): H 7.195 7.195 7.392 -0.197 RESID 146 (G): N 105.175 105.175 107.380 -2.205 RESID 146 (G): C 175.977 175.977 174.132 1.845 RESID 146 (G): CA 45.723 45.723 44.932 0.791 RESID 146 (G): H 7.438 7.438 8.263 -0.825 RESID 147 (G): N 108.769 108.769 108.048 0.721 RESID 147 (G): C 173.367 173.367 175.033 -1.666 RESID 147 (G): CA 44.532 44.532 44.438 0.094 RESID 147 (G): H 8.580 8.580 7.637 0.943 RESID 148 (W): N 118.433 118.433 122.875 -4.442 RESID 148 (W): HA 4.431 4.431 4.403 0.028 RESID 148 (W): C 178.434 178.434 177.639 0.795 RESID 148 (W): CA 60.558 60.558 60.793 -0.235 RESID 148 (W): CB 29.872 29.872 29.590 0.282 RESID 148 (W): H 8.715 8.715 8.724 -0.009 RESID 149 (D): N 118.214 118.214 117.528 0.686 RESID 149 (D): HA 4.446 4.446 4.344 0.102 RESID 149 (D): C 179.629 179.629 178.207 1.422 RESID 149 (D): CA 57.850 57.850 57.777 0.073 RESID 149 (D): CB 40.379 40.379 40.188 0.191 RESID 149 (D): H 8.897 8.897 8.794 0.103 RESID 150 (T): N 117.183 117.183 115.896 1.287 RESID 150 (T): HA 4.010 4.010 4.034 -0.024 RESID 150 (T): C 175.220 175.220 176.061 -0.841 RESID 150 (T): CA 66.376 66.376 66.105 0.271 RESID 150 (T): CB 68.344 68.344 68.735 -0.391 RESID 150 (T): H 7.632 7.632 7.871 -0.239 RESID 151 (F): N 122.603 122.603 122.004 0.599 RESID 151 (F): HA 4.423 4.423 3.631 0.792 RESID 151 (F): C 176.703 176.703 176.783 -0.080 RESID 151 (F): CA 61.847 61.847 59.990 1.857 RESID 151 (F): CB 37.952 37.952 38.534 -0.582 RESID 151 (F): H 6.638 6.638 7.266 -0.628 RESID 152 (V): N 117.675 117.675 118.497 -0.822 RESID 152 (V): HA 3.065 3.065 3.417 -0.352 RESID 152 (V): C 178.313 178.313 178.270 0.043 RESID 152 (V): CA 66.780 66.780 66.338 0.442 RESID 152 (V): CB 31.889 31.889 31.365 0.524 RESID 152 (V): H 7.840 7.840 8.583 -0.743 RESID 153 (E): N 120.159 120.159 119.966 0.193 RESID 153 (E): HA 3.925 3.925 3.964 -0.039 RESID 153 (E): C 178.157 178.157 178.835 -0.678 RESID 153 (E): CA 59.292 59.292 58.881 0.411 RESID 153 (E): CB 29.569 29.569 29.160 0.409 RESID 153 (E): H 7.484 7.484 7.813 -0.329 RESID 154 (L): N 117.518 117.518 118.483 -0.965 RESID 154 (L): HA 4.054 4.054 3.864 0.190 RESID 154 (L): C 178.563 178.563 177.413 1.150 RESID 154 (L): CA 56.844 56.844 56.867 -0.023 RESID 154 (L): CB 43.739 43.739 41.942 1.797 RESID 154 (L): H 7.701 7.701 7.199 0.502 RESID 155 (Y): N 116.466 116.466 113.653 2.813 RESID 155 (Y): HA 4.227 4.227 4.479 -0.252 RESID 155 (Y): C 176.835 176.835 175.609 1.226 RESID 155 (Y): CA 59.639 59.639 57.119 2.520 RESID 155 (Y): CB 38.891 38.891 38.491 0.400 RESID 155 (Y): H 8.210 8.210 7.263 0.947 RESID 156 (G): N 108.677 108.677 108.824 -0.147 RESID 156 (G): C 173.893 173.893 173.914 -0.021 RESID 156 (G): CA 45.627 45.627 44.452 1.175 RESID 156 (G): H 8.125 8.125 7.744 0.381 RESID 157 (N): N 118.537 118.537 118.794 -0.257 RESID 157 (N): HA 4.640 4.640 4.718 -0.078 RESID 157 (N): C 175.436 175.436 176.896 -1.460 RESID 157 (N): CA 53.482 53.482 55.625 -2.143 RESID 157 (N): CB 38.726 38.726 39.889 -1.163 RESID 157 (N): H 8.429 8.429 8.143 0.286 RESID 158 (N): N 119.251 119.251 119.158 0.093 RESID 158 (N): HA 4.634 4.634 4.526 0.108 RESID 158 (N): C 175.574 175.574 176.351 -0.777 RESID 158 (N): CA 53.845 53.845 55.945 -2.100 RESID 158 (N): CB 38.841 38.841 38.767 0.074 RESID 158 (N): H 8.444 8.444 9.151 -0.707 RESID 159 (A): N 123.557 123.557 122.587 0.970 RESID 159 (A): HA 4.185 4.185 4.124 0.061 RESID 159 (A): C 178.451 178.451 178.969 -0.518 RESID 159 (A): CA 53.732 53.732 54.552 -0.820 RESID 159 (A): CB 18.793 18.793 17.929 0.864 RESID 159 (A): H 8.216 8.216 7.705 0.511 RESID 160 (A): N 121.918 121.918 120.665 1.253 RESID 160 (A): HA 4.236 4.236 4.076 0.160 RESID 160 (A): C 178.493 178.493 179.183 -0.690 RESID 160 (A): CA 53.131 53.131 54.662 -1.531 RESID 160 (A): CB 18.623 18.623 18.244 0.379 RESID 160 (A): H 8.159 8.159 8.518 -0.359 RESID 161 (A): N 122.552 122.552 120.405 2.147 RESID 161 (A): HA 4.160 4.160 4.149 0.011 RESID 161 (A): C 178.993 178.993 179.727 -0.734 RESID 161 (A): CA 53.807 53.807 54.555 -0.748 RESID 161 (A): CB 18.845 18.845 18.310 0.535 RESID 161 (A): H 8.054 8.054 7.513 0.541 RESID 162 (E): N 118.709 118.709 119.083 -0.374 RESID 162 (E): HA 4.175 4.175 3.971 0.204 RESID 162 (E): C 177.630 177.630 179.313 -1.683 RESID 162 (E): CA 57.788 57.788 59.081 -1.292 RESID 162 (E): CB 29.767 29.767 29.095 0.673 RESID 162 (E): H 8.330 8.330 7.969 0.361 RESID 163 (S): N 115.336 115.336 114.157 1.179 RESID 163 (S): HA 4.378 4.378 4.206 0.172 RESID 163 (S): C 175.241 175.241 176.689 -1.448 RESID 163 (S): CA 59.419 59.419 61.438 -2.019 RESID 163 (S): CB 63.456 63.456 63.018 0.438 RESID 163 (S): H 8.122 8.122 8.558 -0.436 RESID 164 (R): N 121.905 121.905 123.038 -1.133 RESID 164 (R): HA 4.328 4.328 4.065 0.263 RESID 164 (R): C 176.812 176.812 178.462 -1.650 RESID 164 (R): CA 56.772 56.772 59.388 -2.616 RESID 164 (R): CB 30.508 30.508 30.151 0.357 RESID 164 (R): H 8.054 8.054 7.365 0.689 RESID 165 (K): N 121.165 121.165 117.879 3.286 RESID 165 (K): HA 4.247 4.247 4.151 0.096 RESID 165 (K): C 177.580 177.580 179.024 -1.444 RESID 165 (K): CA 57.272 57.272 58.289 -1.017 RESID 165 (K): CB 32.845 32.845 32.089 0.756 RESID 165 (K): H 8.111 8.111 7.984 0.127 RESID 166 (G): N 109.466 109.466 107.302 2.164 RESID 166 (G): C 174.696 174.696 176.177 -1.481 RESID 166 (G): CA 45.691 45.691 46.960 -1.269 RESID 166 (G): H 8.444 8.444 8.612 -0.168 RESID 167 (Q): N 119.704 119.704 120.400 -0.696 RESID 167 (Q): HA 4.342 4.342 4.065 0.277 RESID 167 (Q): C 176.093 176.093 178.242 -2.149 RESID 167 (Q): CA 56.161 56.161 59.007 -2.846 RESID 167 (Q): CB 29.403 29.403 28.169 1.234 RESID 167 (Q): H 8.143 8.143 7.781 0.362 RESID 168 (E): N 121.765 121.765 118.749 3.016 RESID 168 (E): HA 4.224 4.224 4.247 -0.023 RESID 168 (E): C 176.750 176.750 179.475 -2.725 RESID 168 (E): CA 57.344 57.344 59.617 -2.273 RESID 168 (E): CB 29.990 29.990 29.037 0.953 RESID 168 (E): H 8.526 8.526 8.017 0.509 RESID 169 (R): N 121.114 121.114 117.845 3.269 RESID 169 (R): HA 4.291 4.291 4.281 0.010 RESID 169 (R): C 177.587 177.587 178.080 -0.493 RESID 169 (R): CA 56.338 56.338 58.771 -2.433 RESID 169 (R): CB 30.516 30.516 29.926 0.590 RESID 169 (R): H 8.284 8.284 7.516 0.768 RESID 170 (L): N 122.853 122.853 118.287 4.566 RESID 170 (L): HA 4.399 4.399 4.137 0.262 RESID 170 (L): C 177.364 177.364 177.839 -0.475 RESID 170 (L): CA 55.290 55.290 56.272 -0.982 RESID 170 (L): CB 42.424 42.424 42.052 0.372 RESID 170 (L): H 8.181 8.181 7.500 0.681 RESID 171 (E): N 120.823 120.823 116.407 4.416 RESID 171 (E): C 176.255 176.255 177.132 -0.877 RESID 171 (E): CA 56.725 56.725 58.122 -1.397 RESID 171 (E): CB 30.289 30.289 30.082 0.207 RESID 171 (E): H 8.352 8.352 7.879 0.473 N HA C CA CB H RESID 3 (Q): ----- 0.161 0.867 -2.194 0.876 ----- RESID 4 (S): 4.041 -0.179 -0.380 -1.191 0.511 0.404 RESID 5 (N): 1.082 0.084 -0.109 0.333 -0.106 0.109 RESID 6 (R): -0.903 -0.157 -0.524 0.354 -0.463 -0.023 RESID 7 (E): -1.849 -0.135 0.276 -0.196 0.441 0.198 RESID 8 (L): 2.441 -0.288 -0.179 1.159 -0.040 0.361 RESID 9 (V): 0.733 0.025 -0.326 2.381 0.291 0.698 RESID 10 (V): -3.948 -0.229 1.100 -0.348 -0.096 -0.289 RESID 11 (D): 1.750 -0.162 -0.883 1.801 2.506 -0.057 RESID 12 (F): -0.086 -0.376 1.259 2.044 0.569 1.034 RESID 13 (L): -3.417 0.026 0.433 0.426 0.471 0.101 RESID 14 (S): -0.571 0.154 0.585 1.029 -0.265 0.284 RESID 15 (Y): 2.878 0.251 0.991 -1.197 -0.247 0.473 RESID 16 (K): 0.541 -0.028 1.190 -1.436 -2.278 0.699 RESID 17 (L): -0.902 -0.000 1.249 0.284 -0.696 0.002 RESID 18 (S): 3.437 0.100 1.379 1.019 -0.346 0.237 RESID 19 (Q): 2.206 -0.038 0.704 0.440 0.283 0.241 RESID 20 (K): -0.458 0.207 -0.429 -1.742 0.569 -0.105 RESID 21 (G): -1.255 ----- -0.044 0.176 ----- 0.096 RESID 22 (Y): 0.353 0.192 0.430 -0.121 0.428 -0.155 RESID 23 (S): -1.917 0.006 -0.675 -0.107 0.543 -0.221 RESID 24 (W): -0.476 -0.341 0.293 -0.715 1.295 -0.153 RESID 25 (S): -2.273 0.217 -0.316 -0.662 1.178 0.078 RESID 26 (Q): 0.193 -0.049 -0.434 0.242 0.344 0.188 RESID 27 (F): 1.604 0.106 0.190 -0.503 0.073 0.006 RESID 28 (S): -0.425 -0.126 0.624 1.492 -0.797 0.371 RESID 29 (D): 0.520 -0.284 -0.346 -0.415 0.562 -0.186 RESID 30 (V): -3.584 0.115 -0.757 -2.365 0.450 -0.262 RESID 31 (E): 7.094 -0.032 -0.082 -0.637 1.367 -0.046 RESID 32 (E): 2.174 -0.046 0.362 0.623 1.713 0.350 RESID 33 (N): 3.970 0.298 0.218 -0.960 1.525 0.454 RESID 34 (R): 2.918 -0.119 1.403 0.341 -0.264 0.254 RESID 35 (T): 1.686 -0.180 0.153 -0.008 1.515 0.405 RESID 36 (E): -5.071 -0.255 0.797 0.078 -0.987 -0.043 RESID 37 (A): -3.251 -0.196 -0.712 0.057 -0.031 -0.120 RESID 38 (P): ----- -0.235 0.780 1.213 -0.317 ----- RESID 39 (E): 1.608 -0.044 0.242 0.591 2.460 -0.037 RESID 40 (G): -4.739 ----- -0.032 0.814 ----- 0.104 RESID 41 (T): -5.343 0.378 -0.600 -4.095 1.013 0.490 RESID 42 (E): 0.776 0.350 -1.262 -1.796 0.661 -0.054 RESID 43 (S): 0.005 0.463 -0.884 -2.671 0.894 0.052 RESID 44 (E): 2.939 -0.077 -0.491 0.553 -0.037 0.532 RESID 45 (A): -1.603 0.019 1.666 0.263 -0.234 0.578 RESID 46 (V): -0.797 -0.024 -0.220 0.781 0.643 -0.065 RESID 47 (K): -1.749 -0.101 0.422 0.568 0.753 -0.776 RESID 48 (Q): -1.290 -0.327 -0.084 0.777 0.203 0.846 RESID 49 (A): -3.223 0.375 0.438 -0.040 0.494 -0.190 RESID 50 (L): 2.604 0.041 0.006 1.560 2.082 -0.112 RESID 51 (R): -1.838 -0.062 0.213 1.360 0.998 0.553 RESID 52 (E): -1.355 0.097 1.619 0.934 0.015 0.554 RESID 53 (A): 0.664 0.462 2.189 0.303 0.962 0.958 RESID 54 (G): 3.357 ----- -0.405 0.218 ----- 0.657 RESID 55 (D): 1.861 ----- 1.459 1.025 -1.456 0.712 RESID 56 (E): 0.371 0.070 -0.207 0.518 -0.245 0.214 RESID 57 (F): 1.595 0.044 -0.235 -0.203 0.472 -0.385 RESID 58 (E): -2.668 -0.282 -0.127 -0.760 0.321 -0.143 RESID 59 (L): -0.898 -0.020 -0.285 0.230 1.057 0.277 RESID 60 (R): -3.652 0.061 0.396 0.244 0.633 0.080 RESID 61 (Y): 2.085 -0.015 0.462 0.231 -0.711 0.032 RESID 62 (R): -3.070 -0.133 0.417 -1.236 -0.365 -0.953 RESID 63 (R): ----- -0.012 -0.758 -1.299 -0.330 ----- RESID 64 (A): -0.393 -0.155 0.408 -0.114 0.235 0.031 RESID 65 (F): -3.970 0.335 -0.290 -3.026 -0.617 -0.136 RESID 66 (S): 1.285 0.110 -0.212 0.604 -0.108 -0.176 RESID 67 (D): -1.960 0.008 -0.378 -0.179 -0.943 0.708 RESID 68 (L): 2.470 0.092 0.339 0.728 0.745 -0.398 RESID 69 (T): -2.411 0.348 1.112 -0.180 0.204 0.553 RESID 70 (S): 0.018 -0.006 -1.350 0.254 0.385 0.094 RESID 71 (Q): -3.003 -0.023 -0.898 -0.510 0.738 0.332 RESID 72 (L): 0.414 -0.021 -1.474 1.894 2.207 0.099 RESID 73 (H): ----- 0.233 -0.639 -2.457 -0.966 ----- RESID 74 (I): -5.627 0.127 ----- 0.611 -0.182 0.489 RESID 75 (T): -1.237 -0.611 ----- ----- ----- -0.574 RESID 77 (G): ----- ----- ----- -0.036 ----- ----- RESID 78 (T): 10.758 -0.314 ----- ----- ----- 0.940 RESID 79 (A): ----- 0.517 -0.360 -0.274 1.403 ----- RESID 80 (Y): -0.147 1.420 -0.583 -0.512 -0.009 0.099 RESID 81 (Q): -3.161 0.169 0.355 0.216 -0.028 -0.219 RESID 82 (S): -0.853 0.203 ----- 1.198 0.419 -0.186 RESID 83 (F): ----- -0.064 -1.307 0.529 0.280 ----- RESID 84 (E): 0.801 -0.276 -1.617 -0.204 1.420 0.332 RESID 85 (Q): -1.562 -0.066 0.708 1.121 0.403 -0.223 RESID 86 (V): 2.268 -0.082 -0.374 1.512 -0.568 0.093 RESID 87 (V): 2.183 -0.343 0.776 1.002 0.162 0.598 RESID 88 (N): -0.321 -0.210 2.012 0.339 -0.899 0.055 RESID 89 (E): -0.795 -0.100 0.665 0.698 -0.308 -0.435 RESID 90 (L): 0.350 -0.188 -0.227 0.036 -0.372 0.095 RESID 91 (F): -6.154 0.493 -1.551 -3.790 0.273 -0.590 RESID 92 (R): 3.844 -0.157 -0.013 1.483 0.327 -1.203 RESID 93 (D): 0.838 0.280 -0.923 0.196 -0.363 1.105 RESID 94 (G): 1.374 ----- -1.424 -0.524 ----- 0.093 RESID 95 (V): 2.422 0.214 0.014 -0.253 0.691 1.394 RESID 96 (N): -10.127 -0.289 -0.187 0.533 -0.454 -1.422 RESID 97 (W): -2.454 0.211 -0.024 1.023 1.336 -0.226 RESID 98 (G): -0.123 ----- 1.572 0.618 ----- -0.290 RESID 99 (R): 0.257 -0.100 -0.860 1.038 1.745 0.576 RESID 100 (I): 0.576 0.031 0.301 2.090 -0.622 0.666 RESID 101 (V): 1.703 0.043 -0.140 1.341 0.218 0.706 RESID 102 (A): -0.565 -0.348 -0.324 0.645 1.080 -0.065 RESID 103 (F): 0.171 -0.013 -0.913 -0.121 -0.442 0.320 RESID 104 (F): 3.642 -0.554 -0.254 2.426 -1.500 -0.209 RESID 105 (S): -1.157 0.046 0.970 1.484 0.388 0.304 RESID 106 (F): 2.372 -0.275 -1.739 0.540 0.901 1.026 RESID 107 (G): -0.510 ----- 0.357 0.696 ----- 0.047 RESID 108 (G): -2.065 ----- -1.756 0.979 ----- 0.774 RESID 109 (A): -0.455 0.016 1.843 0.212 -0.255 0.522 RESID 110 (L): 0.009 0.052 0.908 -0.771 0.790 -0.244 RESID 111 (C): 2.450 -0.285 -1.061 2.491 1.033 -0.441 RESID 112 (V): -3.400 -0.251 -0.467 0.696 0.109 0.764 RESID 113 (E): 0.169 0.042 -0.894 0.227 0.393 0.058 RESID 114 (S): -2.173 -0.276 -0.471 0.821 -0.698 -0.384 RESID 115 (V): -0.803 -0.277 1.371 0.927 0.794 -0.054 RESID 116 (D): 2.230 -0.006 0.406 0.324 0.431 0.188 RESID 117 (K): -1.195 -0.029 -0.346 -0.188 -0.242 0.252 RESID 118 (E): -0.425 0.090 0.348 0.080 -0.814 -0.230 RESID 119 (M): 1.118 0.136 1.130 -0.478 0.479 0.019 RESID 120 (Q): -0.077 -0.306 -0.332 1.348 -1.146 0.564 RESID 121 (V): 3.471 0.206 -0.807 -0.750 0.076 0.080 RESID 122 (L): -3.093 -0.173 -0.697 -1.879 -0.217 0.492 RESID 123 (V): 0.490 -0.167 -0.058 2.252 -0.601 -0.073 RESID 124 (S): -2.845 -0.267 0.494 0.094 -0.315 0.908 RESID 125 (R): 2.577 -0.001 -1.864 0.500 0.356 -0.407 RESID 126 (I): -1.810 -0.368 0.782 -0.171 0.207 0.118 RESID 127 (A): -1.586 0.096 0.400 0.152 0.564 0.188 RESID 128 (A): -0.830 0.221 1.534 0.306 -0.634 0.129 RESID 129 (W): 2.505 ----- 0.527 -0.540 0.927 0.946 RESID 130 (M): -0.915 -0.218 -0.758 1.196 3.367 0.315 RESID 131 (A): -0.571 -0.058 -3.400 0.884 -0.597 0.155 RESID 132 (T): -0.255 0.033 -1.352 -0.662 0.316 0.494 RESID 133 (Y): -0.165 -0.419 1.924 1.730 0.743 0.379 RESID 134 (L): -0.672 -0.048 -0.059 1.200 0.882 0.203 RESID 135 (N): 1.669 -0.228 -0.580 0.760 0.492 -0.119 RESID 136 (D): -2.635 -0.198 0.007 0.141 -0.690 0.140 RESID 137 (H): -5.214 0.310 -1.076 -1.597 -0.175 0.428 RESID 138 (L): -3.643 0.293 -1.660 -0.717 1.404 -0.845 RESID 139 (E): 2.025 0.468 -2.151 -1.296 -0.144 -0.039 RESID 140 (P): ----- 0.078 0.601 0.539 -0.587 ----- RESID 141 (W): -0.680 -0.521 1.145 1.399 -0.433 -0.432 RESID 142 (I): 2.870 -0.403 0.821 0.902 0.864 0.327 RESID 143 (Q): -2.265 -0.057 0.738 -0.094 -0.167 -0.036 RESID 144 (E): -0.041 0.070 -0.812 -0.568 0.674 -0.356 RESID 145 (N): 1.284 -0.219 -1.262 0.574 -0.852 -0.197 RESID 146 (G): -2.205 ----- 1.845 0.791 ----- -0.825 RESID 147 (G): 0.721 ----- -1.666 0.094 ----- 0.943 RESID 148 (W): -4.442 0.028 0.795 -0.235 0.282 -0.009 RESID 149 (D): 0.686 0.102 1.422 0.073 0.191 0.103 RESID 150 (T): 1.287 -0.024 -0.841 0.271 -0.391 -0.239 RESID 151 (F): 0.599 0.792 -0.080 1.857 -0.582 -0.628 RESID 152 (V): -0.822 -0.352 0.043 0.442 0.524 -0.743 RESID 153 (E): 0.193 -0.039 -0.678 0.411 0.409 -0.329 RESID 154 (L): -0.965 0.190 1.150 -0.023 1.797 0.502 RESID 155 (Y): 2.813 -0.252 1.226 2.520 0.400 0.947 RESID 156 (G): -0.147 ----- -0.021 1.175 ----- 0.381 RESID 157 (N): -0.257 -0.078 -1.460 -2.143 -1.163 0.286 RESID 158 (N): 0.093 0.108 -0.777 -2.100 0.074 -0.707 RESID 159 (A): 0.970 0.061 -0.518 -0.820 0.864 0.511 RESID 160 (A): 1.253 0.160 -0.690 -1.531 0.379 -0.359 RESID 161 (A): 2.147 0.011 -0.734 -0.748 0.535 0.541 RESID 162 (E): -0.374 0.204 -1.683 -1.292 0.673 0.361 RESID 163 (S): 1.179 0.172 -1.448 -2.019 0.438 -0.436 RESID 164 (R): -1.133 0.263 -1.650 -2.616 0.357 0.689 RESID 165 (K): 3.286 0.096 -1.444 -1.017 0.756 0.127 RESID 166 (G): 2.164 ----- -1.481 -1.269 ----- -0.168 RESID 167 (Q): -0.696 0.277 -2.149 -2.846 1.234 0.362 RESID 168 (E): 3.016 -0.023 -2.725 -2.273 0.953 0.509 RESID 169 (R): 3.269 0.010 -0.493 -2.433 0.590 0.768 RESID 170 (L): 4.566 0.262 -0.475 -0.982 0.372 0.681 RESID 171 (E): 4.416 ----- -0.877 -1.397 0.207 0.473 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 161 Average Difference: 0.008 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 178 Average Difference: -0.023 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 163 Average Difference: 0.109 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 167 Average Difference: -0.024 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 155 Average Difference: -0.293 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 161 Average Difference: -0.133 +/- 0.465 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 115.398 6.865 RESID 2 (S): HA 4.270 4.270 4.478 -0.208 RESID 2 (S): CA 59.961 59.961 61.229 -1.268 RESID 2 (S): CB 64.958 64.958 63.300 1.658 RESID 2 (S): H 7.955 7.955 8.712 -0.757 RESID 3 (Q): HA 4.387 4.387 4.356 0.031 RESID 3 (Q): C 179.078 179.078 177.871 1.207 RESID 3 (Q): CA 56.616 56.616 58.161 -1.545 RESID 3 (Q): CB 29.224 29.224 28.446 0.778 RESID 4 (S): N 117.102 117.102 114.782 2.320 RESID 4 (S): HA 4.465 4.465 4.451 0.014 RESID 4 (S): C 175.930 175.930 176.068 -0.138 RESID 4 (S): CA 58.994 58.994 60.098 -1.104 RESID 4 (S): CB 63.490 63.490 62.862 0.628 RESID 4 (S): H 8.647 8.647 8.114 0.533 RESID 5 (N): N 122.476 122.476 121.576 0.900 RESID 5 (N): HA 4.744 4.744 4.583 0.161 RESID 5 (N): C 177.378 177.378 177.271 0.107 RESID 5 (N): CA 56.150 56.150 56.570 -0.420 RESID 5 (N): CB 38.363 38.363 38.207 0.156 RESID 5 (N): H 8.603 8.603 8.573 0.030 RESID 6 (R): N 120.024 120.024 120.114 -0.090 RESID 6 (R): HA 3.927 3.927 4.123 -0.196 RESID 6 (R): C 177.331 177.331 177.853 -0.522 RESID 6 (R): CA 59.861 59.861 59.283 0.578 RESID 6 (R): CB 29.756 29.756 30.217 -0.461 RESID 6 (R): H 8.252 8.252 7.822 0.430 RESID 7 (E): N 117.799 117.799 119.841 -2.042 RESID 7 (E): HA 3.907 3.907 4.042 -0.135 RESID 7 (E): C 179.388 179.388 178.880 0.508 RESID 7 (E): CA 59.380 59.380 59.577 -0.197 RESID 7 (E): CB 29.624 29.624 29.259 0.365 RESID 7 (E): H 7.953 7.953 7.914 0.039 RESID 8 (L): N 119.794 119.794 118.824 0.970 RESID 8 (L): HA 3.875 3.875 4.074 -0.199 RESID 8 (L): C 178.368 178.368 179.178 -0.810 RESID 8 (L): CA 58.116 58.116 57.514 0.602 RESID 8 (L): CB 41.926 41.926 41.524 0.402 RESID 8 (L): H 7.726 7.726 7.336 0.390 RESID 9 (V): N 117.818 117.818 119.514 -1.696 RESID 9 (V): HA 3.678 3.678 3.324 0.354 RESID 9 (V): C 177.085 177.085 178.054 -0.969 RESID 9 (V): CA 67.766 67.766 65.701 2.065 RESID 9 (V): CB 32.429 32.429 30.745 1.684 RESID 9 (V): H 7.765 7.765 7.284 0.481 RESID 10 (V): N 117.317 117.317 120.823 -3.506 RESID 10 (V): HA 2.926 2.926 3.164 -0.238 RESID 10 (V): C 178.588 178.588 177.453 1.135 RESID 10 (V): CA 67.029 67.029 67.365 -0.336 RESID 10 (V): CB 31.401 31.401 31.333 0.068 RESID 10 (V): H 8.333 8.333 8.432 -0.099 RESID 11 (D): N 120.859 120.859 118.568 2.291 RESID 11 (D): HA 4.083 4.083 4.271 -0.188 RESID 11 (D): C 177.495 177.495 178.738 -1.243 RESID 11 (D): CA 58.947 58.947 56.840 2.107 RESID 11 (D): CB 43.345 43.345 40.927 2.418 RESID 11 (D): H 8.070 8.070 8.439 -0.369 RESID 12 (F): N 120.293 120.293 121.040 -0.747 RESID 12 (F): HA 3.953 3.953 4.178 -0.225 RESID 12 (F): C 178.083 178.083 176.925 1.158 RESID 12 (F): CA 63.221 63.221 61.242 1.979 RESID 12 (F): CB 40.134 40.134 39.443 0.691 RESID 12 (F): H 8.327 8.327 7.439 0.888 RESID 13 (L): N 116.845 116.845 119.483 -2.638 RESID 13 (L): HA 3.990 3.990 3.918 0.072 RESID 13 (L): C 179.454 179.454 179.005 0.449 RESID 13 (L): CA 58.291 58.291 58.012 0.279 RESID 13 (L): CB 41.739 41.739 41.233 0.506 RESID 13 (L): H 8.907 8.907 8.304 0.603 RESID 14 (S): N 114.306 114.306 114.901 -0.595 RESID 14 (S): HA 4.257 4.257 4.154 0.103 RESID 14 (S): C 177.281 177.281 176.725 0.556 RESID 14 (S): CA 62.641 62.641 61.178 1.463 RESID 14 (S): CB 62.594 62.594 62.755 -0.161 RESID 14 (S): H 8.503 8.503 8.349 0.154 RESID 15 (Y): N 124.988 124.988 124.701 0.287 RESID 15 (Y): HA 4.388 4.388 4.106 0.282 RESID 15 (Y): C 178.247 178.247 177.120 1.127 RESID 15 (Y): CA 60.311 60.311 61.883 -1.573 RESID 15 (Y): CB 37.990 37.990 38.298 -0.308 RESID 15 (Y): H 8.252 8.252 7.732 0.520 RESID 16 (K): N 120.256 120.256 118.265 1.991 RESID 16 (K): HA 3.829 3.829 3.983 -0.154 RESID 16 (K): C 180.272 180.272 179.220 1.052 RESID 16 (K): CA 57.063 57.063 58.573 -1.510 RESID 16 (K): CB 29.849 29.849 32.184 -2.335 RESID 16 (K): H 8.331 8.331 7.667 0.664 RESID 17 (L): N 118.564 118.564 119.983 -1.419 RESID 17 (L): HA 4.075 4.075 4.136 -0.061 RESID 17 (L): C 179.917 179.917 179.081 0.836 RESID 17 (L): CA 58.693 58.693 57.968 0.725 RESID 17 (L): CB 41.178 41.178 41.708 -0.530 RESID 17 (L): H 8.726 8.726 8.115 0.611 RESID 18 (S): N 117.861 117.861 114.697 3.164 RESID 18 (S): HA 4.696 4.696 4.364 0.332 RESID 18 (S): C 178.612 178.612 176.201 2.411 RESID 18 (S): CA 61.783 61.783 61.592 0.191 RESID 18 (S): CB 62.613 62.613 62.980 -0.367 RESID 18 (S): H 8.394 8.394 8.548 -0.154 RESID 19 (Q): N 122.899 122.899 119.292 3.607 RESID 19 (Q): HA 4.017 4.017 4.040 -0.023 RESID 19 (Q): C 177.237 177.237 176.969 0.268 RESID 19 (Q): CA 58.536 58.536 57.904 0.632 RESID 19 (Q): CB 28.795 28.795 28.370 0.425 RESID 19 (Q): H 7.691 7.691 7.329 0.362 RESID 20 (K): N 116.425 116.425 117.271 -0.846 RESID 20 (K): HA 4.425 4.425 4.213 0.212 RESID 20 (K): C 175.581 175.581 176.106 -0.525 RESID 20 (K): CA 54.032 54.032 55.381 -1.349 RESID 20 (K): CB 32.659 32.659 32.200 0.459 RESID 20 (K): H 7.268 7.268 7.428 -0.160 RESID 21 (G): N 105.593 105.593 107.215 -1.622 RESID 21 (G): C 174.012 174.012 174.120 -0.108 RESID 21 (G): CA 45.316 45.316 45.354 -0.038 RESID 21 (G): H 7.620 7.620 7.451 0.169 RESID 22 (Y): N 119.884 119.884 119.335 0.549 RESID 22 (Y): HA 5.047 5.047 4.825 0.222 RESID 22 (Y): C 175.024 175.024 174.811 0.213 RESID 22 (Y): CA 55.645 55.645 55.297 0.348 RESID 22 (Y): CB 40.969 40.969 40.386 0.583 RESID 22 (Y): H 7.892 7.892 8.190 -0.298 RESID 23 (S): N 115.410 115.410 118.064 -2.654 RESID 23 (S): HA 4.863 4.863 4.769 0.094 RESID 23 (S): C 174.483 174.483 175.208 -0.725 RESID 23 (S): CA 56.776 56.776 57.071 -0.294 RESID 23 (S): CB 64.778 64.778 63.572 1.206 RESID 23 (S): H 8.561 8.561 8.761 -0.200 RESID 24 (W): N 127.533 127.533 128.753 -1.220 RESID 24 (W): HA 4.346 4.346 4.460 -0.114 RESID 24 (W): C 176.876 176.876 176.584 0.292 RESID 24 (W): CA 60.051 60.051 61.252 -1.201 RESID 24 (W): CB 30.824 30.824 29.469 1.355 RESID 24 (W): H 9.026 9.026 9.017 0.009 RESID 25 (S): N 112.236 112.236 112.717 -0.481 RESID 25 (S): HA 4.104 4.104 4.102 0.002 RESID 25 (S): C 175.164 175.164 176.109 -0.945 RESID 25 (S): CA 60.033 60.033 61.142 -1.109 RESID 25 (S): CB 62.931 62.931 62.470 0.461 RESID 25 (S): H 8.236 8.236 8.482 -0.246 RESID 26 (Q): N 119.530 119.530 118.959 0.571 RESID 26 (Q): HA 3.895 3.895 3.989 -0.094 RESID 26 (Q): C 176.075 176.075 176.793 -0.718 RESID 26 (Q): CA 56.959 56.959 57.186 -0.227 RESID 26 (Q): CB 28.764 28.764 28.465 0.299 RESID 26 (Q): H 7.467 7.467 7.365 0.102 RESID 27 (F): N 116.668 116.668 114.959 1.709 RESID 27 (F): HA 4.594 4.594 4.463 0.131 RESID 27 (F): C 175.107 175.107 174.385 0.722 RESID 27 (F): CA 56.629 56.629 56.583 0.046 RESID 27 (F): CB 39.909 39.909 39.141 0.768 RESID 27 (F): H 7.343 7.343 7.310 0.033 RESID 28 (S): N 114.121 114.121 116.125 -2.004 RESID 28 (S): HA 4.151 4.151 4.269 -0.118 RESID 28 (S): C 173.703 173.703 174.276 -0.573 RESID 28 (S): CA 57.662 57.662 57.857 -0.195 RESID 28 (S): CB 63.931 63.931 63.990 -0.059 RESID 28 (S): H 7.336 7.336 6.938 0.398 RESID 29 (D): N 122.733 122.733 126.912 -4.179 RESID 29 (D): HA 4.601 4.601 4.582 0.019 RESID 29 (D): C 176.320 176.320 175.965 0.355 RESID 29 (D): CA 54.194 54.194 54.406 -0.212 RESID 29 (D): CB 41.145 41.145 40.315 0.830 RESID 29 (D): H 8.370 8.370 8.656 -0.286 RESID 30 (V): N 119.197 119.197 123.130 -3.933 RESID 30 (V): HA 4.096 4.096 3.817 0.279 RESID 30 (V): C 176.232 176.232 177.046 -0.814 RESID 30 (V): CA 62.417 62.417 64.718 -2.301 RESID 30 (V): CB 33.024 33.024 32.731 0.293 RESID 30 (V): H 7.968 7.968 7.735 0.233 RESID 31 (E): N 124.470 124.470 117.804 6.666 RESID 31 (E): HA 4.260 4.260 4.093 0.167 RESID 31 (E): C 176.526 176.526 178.295 -1.769 RESID 31 (E): CA 56.706 56.706 58.615 -1.909 RESID 31 (E): CB 30.250 30.250 28.844 1.406 RESID 31 (E): H 8.502 8.502 8.654 -0.152 RESID 32 (E): N 122.145 122.145 118.115 4.030 RESID 32 (E): HA 4.233 4.233 4.221 0.012 RESID 32 (E): C 176.172 176.172 175.961 0.211 RESID 32 (E): CA 56.732 56.732 57.130 -0.398 RESID 32 (E): CB 30.643 30.643 29.439 1.204 RESID 32 (E): H 8.426 8.426 8.191 0.235 RESID 33 (N): N 119.562 119.562 117.700 1.862 RESID 33 (N): HA 4.708 4.708 4.797 -0.089 RESID 33 (N): C 174.983 174.983 173.918 1.065 RESID 33 (N): CA 53.360 53.360 53.231 0.129 RESID 33 (N): CB 38.994 38.994 39.293 -0.299 RESID 33 (N): H 8.503 8.503 7.535 0.968 RESID 34 (R): N 122.040 122.040 125.939 -3.899 RESID 34 (R): HA 4.411 4.411 4.527 -0.116 RESID 34 (R): C 176.470 176.470 175.480 0.990 RESID 34 (R): CA 56.151 56.151 55.993 0.158 RESID 34 (R): CB 30.891 30.891 28.837 2.054 RESID 34 (R): H 8.330 8.330 8.521 -0.191 RESID 35 (T): N 115.850 115.850 120.725 -4.875 RESID 35 (T): HA 4.329 4.329 4.467 -0.138 RESID 35 (T): C 174.429 174.429 173.981 0.448 RESID 35 (T): CA 62.079 62.079 61.987 0.092 RESID 35 (T): CB 69.825 69.825 69.194 0.631 RESID 35 (T): H 8.283 8.283 7.966 0.317 RESID 36 (E): N 123.074 123.074 125.907 -2.833 RESID 36 (E): HA 4.311 4.311 4.534 -0.223 RESID 36 (E): C 175.641 175.641 175.895 -0.254 RESID 36 (E): CA 56.396 56.396 55.884 0.512 RESID 36 (E): CB 30.379 30.379 30.840 -0.461 RESID 36 (E): H 8.402 8.402 8.644 -0.242 RESID 37 (A): N 126.190 126.190 127.991 -1.801 RESID 37 (A): HA 4.613 4.613 4.614 -0.001 RESID 37 (A): C 175.419 175.419 176.022 -0.603 RESID 37 (A): CA 50.532 50.532 50.455 0.077 RESID 37 (A): CB 18.633 18.633 18.605 0.028 RESID 37 (A): H 8.314 8.314 8.353 -0.039 RESID 38 (P): HA 4.427 4.427 4.482 -0.055 RESID 38 (P): C 177.029 177.029 176.186 0.843 RESID 38 (P): CA 63.216 63.216 61.828 1.389 RESID 38 (P): CB 32.134 32.134 32.592 -0.458 RESID 39 (E): N 121.295 121.295 119.675 1.620 RESID 39 (E): HA 4.301 4.301 4.210 0.091 RESID 39 (E): C 177.079 177.079 176.644 0.435 RESID 39 (E): CA 56.836 56.836 56.408 0.428 RESID 39 (E): CB 30.441 30.441 29.188 1.253 RESID 39 (E): H 8.640 8.640 8.540 0.100 RESID 40 (G): N 110.317 110.317 114.059 -3.742 RESID 40 (G): C 174.602 174.602 174.603 -0.001 RESID 40 (G): CA 45.485 45.485 44.850 0.635 RESID 40 (G): H 8.521 8.521 8.208 0.313 RESID 41 (T): N 113.178 113.178 121.581 -8.403 RESID 41 (T): HA 4.385 4.385 4.029 0.356 RESID 41 (T): C 175.499 175.499 176.207 -0.708 RESID 41 (T): CA 62.273 62.273 65.684 -3.411 RESID 41 (T): CB 69.917 69.917 68.975 0.942 RESID 41 (T): H 8.268 8.268 8.446 -0.178 RESID 42 (E): N 123.140 123.140 121.837 1.303 RESID 42 (E): HA 4.371 4.371 4.035 0.336 RESID 42 (E): C 177.161 177.161 178.056 -0.895 RESID 42 (E): CA 57.492 57.492 59.328 -1.836 RESID 42 (E): CB 29.924 29.924 27.998 1.926 RESID 42 (E): H 8.847 8.847 8.908 -0.061 RESID 43 (S): N 115.679 115.679 116.076 -0.397 RESID 43 (S): HA 4.430 4.430 4.003 0.427 RESID 43 (S): C 175.673 175.673 176.317 -0.644 RESID 43 (S): CA 58.925 58.925 61.882 -2.957 RESID 43 (S): CB 63.710 63.710 62.696 1.014 RESID 43 (S): H 8.510 8.510 8.573 -0.063 RESID 44 (E): N 123.102 123.102 119.582 3.520 RESID 44 (E): HA 3.992 3.992 4.119 -0.127 RESID 44 (E): C 177.924 177.924 178.341 -0.417 RESID 44 (E): CA 59.074 59.074 58.260 0.814 RESID 44 (E): CB 29.413 29.413 29.577 -0.164 RESID 44 (E): H 8.350 8.350 7.833 0.517 RESID 45 (A): N 120.958 120.958 123.216 -2.258 RESID 45 (A): HA 4.131 4.131 4.184 -0.053 RESID 45 (A): C 180.641 180.641 179.131 1.510 RESID 45 (A): CA 55.157 55.157 54.660 0.497 RESID 45 (A): CB 18.575 18.575 19.025 -0.450 RESID 45 (A): H 8.227 8.227 7.764 0.463 RESID 46 (V): N 118.867 118.867 119.764 -0.897 RESID 46 (V): HA 3.496 3.496 3.606 -0.110 RESID 46 (V): C 176.724 176.724 176.869 -0.145 RESID 46 (V): CA 66.189 66.189 65.272 0.917 RESID 46 (V): CB 31.811 31.811 31.281 0.530 RESID 46 (V): H 7.569 7.569 8.341 -0.772 RESID 47 (K): N 117.922 117.922 119.630 -1.708 RESID 47 (K): HA 3.719 3.719 3.813 -0.094 RESID 47 (K): C 178.888 178.888 178.575 0.313 RESID 47 (K): CA 59.801 59.801 60.165 -0.364 RESID 47 (K): CB 32.514 32.514 32.089 0.425 RESID 47 (K): H 7.437 7.437 8.127 -0.690 RESID 48 (Q): N 116.490 116.490 118.000 -1.510 RESID 48 (Q): HA 3.712 3.712 4.102 -0.390 RESID 48 (Q): C 177.625 177.625 177.690 -0.065 RESID 48 (Q): CA 59.027 59.027 58.308 0.719 RESID 48 (Q): CB 28.103 28.103 28.567 -0.464 RESID 48 (Q): H 8.168 8.168 7.382 0.786 RESID 49 (A): N 120.362 120.362 124.334 -3.972 RESID 49 (A): HA 4.227 4.227 3.946 0.281 RESID 49 (A): C 179.807 179.807 179.784 0.023 RESID 49 (A): CA 54.930 54.930 55.165 -0.235 RESID 49 (A): CB 18.708 18.708 18.248 0.459 RESID 49 (A): H 7.789 7.789 8.175 -0.386 RESID 50 (L): N 120.591 120.591 117.721 2.870 RESID 50 (L): HA 4.151 4.151 4.220 -0.069 RESID 50 (L): C 179.225 179.225 179.085 0.140 RESID 50 (L): CA 58.581 58.581 57.471 1.110 RESID 50 (L): CB 42.279 42.279 40.531 1.748 RESID 50 (L): H 8.491 8.491 8.606 -0.115 RESID 51 (R): N 118.934 118.934 120.376 -1.442 RESID 51 (R): HA 3.772 3.772 3.664 0.108 RESID 51 (R): C 178.618 178.618 178.524 0.094 RESID 51 (R): CA 60.954 60.954 59.505 1.449 RESID 51 (R): CB 30.888 30.888 29.934 0.954 RESID 51 (R): H 8.170 8.170 7.525 0.645 RESID 52 (E): N 116.532 116.532 118.013 -1.481 RESID 52 (E): HA 4.156 4.156 4.303 -0.147 RESID 52 (E): C 179.937 179.937 178.304 1.633 RESID 52 (E): CA 59.383 59.383 58.425 0.958 RESID 52 (E): CB 29.640 29.640 29.680 -0.040 RESID 52 (E): H 7.914 7.914 8.271 -0.357 RESID 53 (A): N 123.226 123.226 122.283 0.943 RESID 53 (A): HA 4.473 4.473 3.257 1.216 RESID 53 (A): C 181.683 181.683 179.461 2.222 RESID 53 (A): CA 55.114 55.114 54.488 0.626 RESID 53 (A): CB 19.476 19.476 17.928 1.548 RESID 53 (A): H 8.902 8.902 8.049 0.853 RESID 54 (G): N 108.711 108.711 105.583 3.128 RESID 54 (G): C 175.330 175.330 175.945 -0.615 RESID 54 (G): CA 47.111 47.111 47.223 -0.112 RESID 54 (G): H 9.186 9.186 8.150 1.036 RESID 55 (D): N 122.891 122.891 121.616 1.275 RESID 55 (D): C 179.023 179.023 178.181 0.842 RESID 55 (D): CA 57.752 57.752 57.511 0.241 RESID 55 (D): CB 39.839 39.839 40.798 -0.959 RESID 55 (D): H 8.224 8.224 7.519 0.705 RESID 56 (E): N 120.753 120.753 120.659 0.094 RESID 56 (E): HA 4.180 4.180 4.129 0.051 RESID 56 (E): C 178.472 178.472 178.737 -0.265 RESID 56 (E): CA 59.600 59.600 58.793 0.807 RESID 56 (E): CB 29.782 29.782 29.560 0.222 RESID 56 (E): H 8.282 8.282 7.422 0.860 RESID 57 (F): N 121.604 121.604 120.030 1.574 RESID 57 (F): HA 4.341 4.341 4.206 0.135 RESID 57 (F): C 177.008 177.008 177.331 -0.323 RESID 57 (F): CA 61.915 61.915 61.199 0.716 RESID 57 (F): CB 40.025 40.025 39.219 0.806 RESID 57 (F): H 8.671 8.671 8.821 -0.150 RESID 58 (E): N 116.765 116.765 119.897 -3.132 RESID 58 (E): HA 3.667 3.667 3.873 -0.206 RESID 58 (E): C 177.661 177.661 177.588 0.073 RESID 58 (E): CA 58.795 58.795 59.033 -0.238 RESID 58 (E): CB 29.783 29.783 29.140 0.643 RESID 58 (E): H 8.136 8.136 7.813 0.323 RESID 59 (L): N 117.344 117.344 116.988 0.356 RESID 59 (L): HA 4.201 4.201 4.270 -0.069 RESID 59 (L): C 178.953 178.953 178.376 0.577 RESID 59 (L): CA 56.973 56.973 55.892 1.081 RESID 59 (L): CB 42.976 42.976 42.223 0.753 RESID 59 (L): H 7.513 7.513 7.392 0.121 RESID 60 (R): N 117.779 117.779 119.161 -1.382 RESID 60 (R): HA 3.957 3.957 4.079 -0.122 RESID 60 (R): C 177.342 177.342 177.041 0.301 RESID 60 (R): CA 57.901 57.901 57.658 0.243 RESID 60 (R): CB 31.153 31.153 31.174 -0.021 RESID 60 (R): H 8.072 8.072 7.530 0.542 RESID 61 (Y): N 119.056 119.056 116.414 2.642 RESID 61 (Y): HA 4.744 4.744 4.719 0.025 RESID 61 (Y): C 175.214 175.214 175.373 -0.159 RESID 61 (Y): CA 56.294 56.294 55.967 0.327 RESID 61 (Y): CB 37.024 37.024 37.931 -0.907 RESID 61 (Y): H 8.050 8.050 7.992 0.058 RESID 62 (R): N 119.956 119.956 123.370 -3.414 RESID 62 (R): HA 4.058 4.058 3.902 0.156 RESID 62 (R): C 178.183 178.183 177.660 0.523 RESID 62 (R): CA 59.025 59.025 59.966 -0.941 RESID 62 (R): CB 30.139 30.139 30.258 -0.119 RESID 62 (R): H 7.419 7.419 8.351 -0.932 RESID 63 (R): HA 4.222 4.222 4.245 -0.023 RESID 63 (R): C 177.387 177.387 177.717 -0.330 RESID 63 (R): CA 57.730 57.730 58.520 -0.790 RESID 63 (R): CB 29.179 29.179 29.250 -0.071 RESID 64 (A): N 122.003 122.003 122.210 -0.207 RESID 64 (A): HA 4.100 4.100 4.201 -0.101 RESID 64 (A): C 179.975 179.975 179.484 0.491 RESID 64 (A): CA 54.579 54.579 54.572 0.007 RESID 64 (A): CB 18.636 18.636 18.269 0.367 RESID 64 (A): H 7.868 7.868 8.005 -0.137 RESID 65 (F): N 115.858 115.858 119.621 -3.763 RESID 65 (F): HA 4.800 4.800 4.586 0.214 RESID 65 (F): C 177.376 177.376 177.798 -0.422 RESID 65 (F): CA 58.222 58.222 61.191 -2.969 RESID 65 (F): CB 38.877 38.877 39.337 -0.459 RESID 65 (F): H 8.579 8.579 8.655 -0.076 RESID 66 (S): N 116.942 116.942 115.120 1.822 RESID 66 (S): HA 4.223 4.223 4.001 0.222 RESID 66 (S): C 176.472 176.472 176.396 0.076 RESID 66 (S): CA 61.764 61.764 61.654 0.110 RESID 66 (S): CB 63.012 63.012 62.854 0.158 RESID 66 (S): H 8.232 8.232 7.967 0.265 RESID 67 (D): N 121.623 121.623 123.080 -1.457 RESID 67 (D): HA 4.487 4.487 4.435 0.052 RESID 67 (D): C 178.404 178.404 178.254 0.150 RESID 67 (D): CA 56.827 56.827 56.989 -0.162 RESID 67 (D): CB 40.176 40.176 41.013 -0.837 RESID 67 (D): H 8.476 8.476 7.542 0.934 RESID 68 (L): N 121.200 121.200 119.071 2.129 RESID 68 (L): HA 4.104 4.104 3.919 0.185 RESID 68 (L): C 179.046 179.046 178.934 0.112 RESID 68 (L): CA 57.972 57.972 57.389 0.584 RESID 68 (L): CB 42.555 42.555 41.678 0.877 RESID 68 (L): H 7.889 7.889 8.555 -0.666 RESID 69 (T): N 110.282 110.282 110.535 -0.253 RESID 69 (T): HA 4.086 4.086 3.743 0.343 RESID 69 (T): C 177.457 177.457 175.932 1.525 RESID 69 (T): CA 65.839 65.839 65.572 0.267 RESID 69 (T): CB 68.442 68.442 68.033 0.409 RESID 69 (T): H 8.493 8.493 7.923 0.570 RESID 70 (S): N 116.582 116.582 117.131 -0.549 RESID 70 (S): HA 4.330 4.330 4.151 0.179 RESID 70 (S): C 175.607 175.607 176.239 -0.632 RESID 70 (S): CA 60.676 60.676 61.958 -1.282 RESID 70 (S): CB 63.301 63.301 62.968 0.333 RESID 70 (S): H 7.754 7.754 7.319 0.435 RESID 71 (Q): N 119.129 119.129 121.534 -2.405 RESID 71 (Q): HA 4.108 4.108 4.180 -0.072 RESID 71 (Q): C 176.338 176.338 177.300 -0.962 RESID 71 (Q): CA 57.407 57.407 58.277 -0.870 RESID 71 (Q): CB 29.533 29.533 28.872 0.661 RESID 71 (Q): H 7.754 7.754 7.499 0.255 RESID 72 (L): N 118.804 118.804 119.553 -0.749 RESID 72 (L): HA 4.312 4.312 4.241 0.071 RESID 72 (L): C 174.285 174.285 175.929 -1.644 RESID 72 (L): CA 55.437 55.437 53.687 1.750 RESID 72 (L): CB 43.888 43.888 41.445 2.443 RESID 72 (L): H 7.577 7.577 7.403 0.174 RESID 73 (H): HA 4.644 4.644 4.465 0.179 RESID 73 (H): C 174.452 174.452 175.010 -0.558 RESID 73 (H): CA 54.964 54.964 55.126 -0.162 RESID 73 (H): CB 28.747 28.747 29.604 -0.857 RESID 74 (I): N 122.470 122.470 127.211 -4.741 RESID 74 (I): HA 4.207 4.207 4.346 -0.139 RESID 74 (I): CA 61.962 61.962 60.441 1.521 RESID 74 (I): CB 38.952 38.952 37.914 1.038 RESID 74 (I): H 8.767 8.767 8.998 -0.231 RESID 75 (T): N 120.535 120.535 125.995 -5.460 RESID 75 (T): HA 4.325 4.325 5.009 -0.684 RESID 75 (T): H 7.953 7.953 7.854 0.099 RESID 77 (G): CA 44.791 44.791 44.963 -0.172 RESID 78 (T): N 130.040 130.040 121.115 8.925 RESID 78 (T): HA 4.147 4.147 4.153 -0.006 RESID 78 (T): H 8.795 8.795 8.264 0.531 RESID 79 (A): HA 4.827 4.827 4.121 0.706 RESID 79 (A): C 177.644 177.644 177.635 0.009 RESID 79 (A): CA 51.117 51.117 50.955 0.163 RESID 79 (A): CB 21.518 21.518 20.099 1.419 RESID 80 (Y): N 121.374 121.374 119.991 1.383 RESID 80 (Y): HA 4.648 4.648 3.522 1.126 RESID 80 (Y): C 176.560 176.560 177.141 -0.581 RESID 80 (Y): CA 60.846 60.846 61.291 -0.445 RESID 80 (Y): CB 38.165 38.165 37.870 0.295 RESID 80 (Y): H 8.858 8.858 8.406 0.452 RESID 81 (Q): N 115.124 115.124 118.719 -3.595 RESID 81 (Q): HA 3.802 3.802 3.932 -0.130 RESID 81 (Q): C 178.330 178.330 178.243 0.087 RESID 81 (Q): CA 59.911 59.911 59.085 0.826 RESID 81 (Q): CB 28.016 28.016 27.635 0.381 RESID 81 (Q): H 8.532 8.532 8.600 -0.068 RESID 82 (S): N 114.423 114.423 115.708 -1.285 RESID 82 (S): HA 4.253 4.253 4.155 0.098 RESID 82 (S): CA 62.089 62.089 60.978 1.111 RESID 82 (S): CB 63.338 63.338 62.880 0.458 RESID 82 (S): H 7.356 7.356 7.506 -0.150 RESID 83 (F): HA 3.937 3.937 3.929 0.008 RESID 83 (F): C 175.136 175.136 176.635 -1.499 RESID 83 (F): CA 61.335 61.335 61.363 -0.028 RESID 83 (F): CB 39.433 39.433 39.087 0.346 RESID 84 (E): N 119.917 119.917 118.574 1.343 RESID 84 (E): HA 3.331 3.331 3.446 -0.115 RESID 84 (E): C 177.012 177.012 178.402 -1.390 RESID 84 (E): CA 59.146 59.146 59.629 -0.483 RESID 84 (E): CB 30.460 30.460 28.845 1.615 RESID 84 (E): H 8.659 8.659 8.310 0.349 RESID 85 (Q): N 115.027 115.027 117.581 -2.554 RESID 85 (Q): HA 3.888 3.888 3.921 -0.033 RESID 85 (Q): C 178.571 178.571 178.445 0.126 RESID 85 (Q): CA 59.103 59.103 58.465 0.638 RESID 85 (Q): CB 28.586 28.586 28.693 -0.107 RESID 85 (Q): H 7.592 7.592 7.420 0.172 RESID 86 (V): N 118.481 118.481 118.241 0.240 RESID 86 (V): HA 3.644 3.644 3.893 -0.249 RESID 86 (V): C 177.898 177.898 178.464 -0.566 RESID 86 (V): CA 66.100 66.100 64.814 1.286 RESID 86 (V): CB 31.799 31.799 32.037 -0.238 RESID 86 (V): H 7.164 7.164 7.163 0.001 RESID 87 (V): N 119.825 119.825 118.072 1.753 RESID 87 (V): HA 3.028 3.028 3.542 -0.514 RESID 87 (V): C 177.853 177.853 177.276 0.577 RESID 87 (V): CA 66.394 66.394 64.933 1.461 RESID 87 (V): CB 31.044 31.044 30.055 0.989 RESID 87 (V): H 7.980 7.980 7.884 0.096 RESID 88 (N): N 117.625 117.625 119.674 -2.049 RESID 88 (N): HA 4.283 4.283 4.554 -0.271 RESID 88 (N): C 178.987 178.987 176.748 2.239 RESID 88 (N): CA 55.449 55.449 55.609 -0.160 RESID 88 (N): CB 37.329 37.329 38.381 -1.052 RESID 88 (N): H 8.437 8.437 8.574 -0.137 RESID 89 (E): N 118.940 118.940 118.327 0.613 RESID 89 (E): HA 4.001 4.001 4.134 -0.133 RESID 89 (E): C 179.305 179.305 177.594 1.711 RESID 89 (E): CA 59.016 59.016 57.805 1.211 RESID 89 (E): CB 29.120 29.120 29.479 -0.359 RESID 89 (E): H 7.377 7.377 7.675 -0.298 RESID 90 (L): N 120.797 120.797 118.749 2.048 RESID 90 (L): HA 3.821 3.821 4.096 -0.275 RESID 90 (L): C 178.249 178.249 178.230 0.019 RESID 90 (L): CA 57.491 57.491 56.992 0.499 RESID 90 (L): CB 41.502 41.502 42.267 -0.765 RESID 90 (L): H 7.608 7.608 7.400 0.208 RESID 91 (F): N 113.366 113.366 119.225 -5.859 RESID 91 (F): HA 4.532 4.532 4.029 0.503 RESID 91 (F): C 176.475 176.475 177.850 -1.375 RESID 91 (F): CA 57.504 57.504 61.290 -3.786 RESID 91 (F): CB 39.470 39.470 39.276 0.195 RESID 91 (F): H 7.024 7.024 7.650 -0.626 RESID 92 (R): N 123.994 123.994 118.754 5.240 RESID 92 (R): HA 3.965 3.965 4.192 -0.227 RESID 92 (R): C 177.152 177.152 175.890 1.262 RESID 92 (R): CA 59.743 59.743 58.282 1.461 RESID 92 (R): CB 30.171 30.171 30.019 0.152 RESID 92 (R): H 7.237 7.237 8.097 -0.860 RESID 93 (D): N 116.866 116.866 117.772 -0.906 RESID 93 (D): HA 4.823 4.823 4.630 0.193 RESID 93 (D): C 175.589 175.589 175.723 -0.134 RESID 93 (D): CA 54.068 54.068 53.208 0.860 RESID 93 (D): CB 40.755 40.755 40.339 0.416 RESID 93 (D): H 8.711 8.711 7.391 1.320 RESID 94 (G): N 108.978 108.978 108.152 0.826 RESID 94 (G): C 172.635 172.635 174.715 -2.080 RESID 94 (G): CA 43.818 43.818 44.827 -1.009 RESID 94 (G): H 7.582 7.582 7.359 0.223 RESID 95 (V): N 120.777 120.777 119.778 0.999 RESID 95 (V): HA 3.545 3.545 3.346 0.199 RESID 95 (V): C 174.452 174.452 173.473 0.979 RESID 95 (V): CA 62.875 62.875 63.471 -0.596 RESID 95 (V): CB 32.148 32.148 30.611 1.537 RESID 95 (V): H 8.293 8.293 7.325 0.968 RESID 96 (N): N 116.198 116.198 124.812 -8.614 RESID 96 (N): HA 4.070 4.070 4.524 -0.454 RESID 96 (N): C 175.243 175.243 176.073 -0.830 RESID 96 (N): CA 51.784 51.784 51.342 0.442 RESID 96 (N): CB 39.849 39.849 40.585 -0.736 RESID 96 (N): H 6.401 6.401 7.770 -1.369 RESID 97 (W): N 118.776 118.776 121.721 -2.945 RESID 97 (W): HA 4.588 4.588 4.424 0.164 RESID 97 (W): C 178.207 178.207 177.999 0.208 RESID 97 (W): CA 61.083 61.083 60.081 1.002 RESID 97 (W): CB 30.676 30.676 29.397 1.279 RESID 97 (W): H 8.530 8.530 8.869 -0.339 RESID 98 (G): N 106.573 106.573 107.001 -0.428 RESID 98 (G): C 177.485 177.485 176.056 1.429 RESID 98 (G): CA 47.505 47.505 46.701 0.804 RESID 98 (G): H 8.634 8.634 8.710 -0.076 RESID 99 (R): N 121.627 121.627 122.040 -0.413 RESID 99 (R): HA 3.999 3.999 4.082 -0.083 RESID 99 (R): C 177.693 177.693 178.583 -0.890 RESID 99 (R): CA 58.487 58.487 58.273 0.214 RESID 99 (R): CB 31.363 31.363 29.592 1.771 RESID 99 (R): H 8.214 8.214 7.814 0.400 RESID 100 (I): N 121.379 121.379 119.920 1.459 RESID 100 (I): HA 3.986 3.986 3.843 0.143 RESID 100 (I): C 178.143 178.143 177.577 0.566 RESID 100 (I): CA 67.148 67.148 64.955 2.193 RESID 100 (I): CB 37.099 37.099 37.562 -0.463 RESID 100 (I): H 7.810 7.810 7.122 0.688 RESID 101 (V): N 121.444 121.444 119.951 1.493 RESID 101 (V): HA 3.458 3.458 3.309 0.149 RESID 101 (V): C 177.752 177.752 177.348 0.404 RESID 101 (V): CA 68.165 68.165 66.916 1.249 RESID 101 (V): CB 31.423 31.423 30.762 0.661 RESID 101 (V): H 8.378 8.378 7.411 0.967 RESID 102 (A): N 121.864 121.864 122.024 -0.160 RESID 102 (A): HA 3.174 3.174 2.739 0.435 RESID 102 (A): C 178.223 178.223 178.589 -0.366 RESID 102 (A): CA 55.256 55.256 54.342 0.914 RESID 102 (A): CB 18.631 18.631 17.586 1.045 RESID 102 (A): H 7.693 7.693 7.881 -0.188 RESID 103 (F): N 119.560 119.560 119.278 0.282 RESID 103 (F): HA 3.986 3.986 3.965 0.021 RESID 103 (F): C 176.264 176.264 177.280 -1.016 RESID 103 (F): CA 60.811 60.811 60.979 -0.168 RESID 103 (F): CB 38.585 38.585 39.099 -0.514 RESID 103 (F): H 8.096 8.096 8.073 0.023 RESID 104 (F): N 120.694 120.694 117.595 3.099 RESID 104 (F): HA 3.347 3.347 3.875 -0.528 RESID 104 (F): C 177.604 177.604 177.765 -0.161 RESID 104 (F): CA 62.995 62.995 59.223 3.772 RESID 104 (F): CB 36.626 36.626 37.889 -1.263 RESID 104 (F): H 8.087 8.087 8.414 -0.327 RESID 105 (S): N 114.775 114.775 115.521 -0.746 RESID 105 (S): HA 4.444 4.444 4.349 0.095 RESID 105 (S): C 177.605 177.605 177.032 0.573 RESID 105 (S): CA 63.767 63.767 61.886 1.881 RESID 105 (S): CB 63.409 63.409 62.958 0.451 RESID 105 (S): H 8.514 8.514 8.052 0.462 RESID 106 (F): N 124.632 124.632 120.966 3.666 RESID 106 (F): HA 4.071 4.071 4.542 -0.471 RESID 106 (F): C 176.639 176.639 178.365 -1.726 RESID 106 (F): CA 60.185 60.185 59.178 1.007 RESID 106 (F): CB 38.639 38.639 37.858 0.781 RESID 106 (F): H 9.146 9.146 8.202 0.944 RESID 107 (G): N 106.495 106.495 106.830 -0.335 RESID 107 (G): C 176.647 176.647 176.679 -0.032 RESID 107 (G): CA 47.998 47.998 47.160 0.838 RESID 107 (G): H 8.063 8.063 7.953 0.110 RESID 108 (G): N 107.786 107.786 110.061 -2.275 RESID 108 (G): C 174.589 174.589 175.668 -1.079 RESID 108 (G): CA 47.931 47.931 46.882 1.049 RESID 108 (G): H 8.900 8.900 8.056 0.844 RESID 109 (A): N 124.959 124.959 124.916 0.043 RESID 109 (A): HA 4.216 4.216 4.353 -0.137 RESID 109 (A): C 181.113 181.113 179.762 1.351 RESID 109 (A): CA 55.098 55.098 54.893 0.205 RESID 109 (A): CB 18.418 18.418 18.447 -0.029 RESID 109 (A): H 8.343 8.343 7.850 0.493 RESID 110 (L): N 119.336 119.336 119.437 -0.101 RESID 110 (L): HA 4.017 4.017 3.988 0.029 RESID 110 (L): C 180.100 180.100 179.400 0.700 RESID 110 (L): CA 57.400 57.400 58.271 -0.871 RESID 110 (L): CB 42.562 42.562 41.724 0.838 RESID 110 (L): H 8.296 8.296 8.556 -0.260 RESID 111 (C): N 119.466 119.466 117.535 1.931 RESID 111 (C): HA 3.818 3.818 4.061 -0.243 RESID 111 (C): C 175.954 175.954 176.878 -0.924 RESID 111 (C): CA 64.665 64.665 64.892 -0.227 RESID 111 (C): CB 26.724 26.724 26.672 0.052 RESID 111 (C): H 8.207 8.207 8.567 -0.360 RESID 112 (V): N 119.086 119.086 120.719 -1.633 RESID 112 (V): HA 3.379 3.379 3.659 -0.280 RESID 112 (V): C 177.356 177.356 177.784 -0.428 RESID 112 (V): CA 67.316 67.316 67.365 -0.049 RESID 112 (V): CB 31.944 31.944 31.814 0.130 RESID 112 (V): H 8.110 8.110 7.781 0.329 RESID 113 (E): N 119.448 119.448 119.338 0.110 RESID 113 (E): HA 4.094 4.094 4.011 0.083 RESID 113 (E): C 178.264 178.264 179.248 -0.984 RESID 113 (E): CA 59.336 59.336 59.642 -0.306 RESID 113 (E): CB 29.326 29.326 28.864 0.462 RESID 113 (E): H 8.190 8.190 8.551 -0.361 RESID 114 (S): N 113.847 113.847 117.102 -3.255 RESID 114 (S): HA 3.886 3.886 4.208 -0.322 RESID 114 (S): C 175.485 175.485 176.271 -0.786 RESID 114 (S): CA 63.249 63.249 62.587 0.662 RESID 114 (S): CB 62.229 62.229 63.089 -0.860 RESID 114 (S): H 7.757 7.757 8.231 -0.474 RESID 115 (V): N 121.093 121.093 121.571 -0.478 RESID 115 (V): HA 3.201 3.201 3.484 -0.283 RESID 115 (V): C 179.471 179.471 178.341 1.130 RESID 115 (V): CA 66.746 66.746 65.543 1.202 RESID 115 (V): CB 31.412 31.412 30.748 0.664 RESID 115 (V): H 7.423 7.423 7.796 -0.373 RESID 116 (D): N 123.023 123.023 121.906 1.117 RESID 116 (D): HA 4.398 4.398 4.442 -0.044 RESID 116 (D): C 178.029 178.029 177.609 0.420 RESID 116 (D): CA 57.471 57.471 56.769 0.702 RESID 116 (D): CB 41.004 41.004 41.091 -0.087 RESID 116 (D): H 8.365 8.365 8.622 -0.257 RESID 117 (K): N 116.212 116.212 117.939 -1.727 RESID 117 (K): HA 4.384 4.384 4.397 -0.013 RESID 117 (K): C 175.049 175.049 175.422 -0.373 RESID 117 (K): CA 55.685 55.685 55.143 0.542 RESID 117 (K): CB 32.317 32.317 31.778 0.539 RESID 117 (K): H 7.698 7.698 7.532 0.166 RESID 118 (E): N 114.271 114.271 117.017 -2.746 RESID 118 (E): HA 3.973 3.973 3.861 0.112 RESID 118 (E): C 176.065 176.065 175.616 0.449 RESID 118 (E): CA 57.766 57.766 57.678 0.088 RESID 118 (E): CB 26.540 26.540 28.302 -1.762 RESID 118 (E): H 7.959 7.959 7.910 0.049 RESID 119 (M): N 119.260 119.260 118.772 0.488 RESID 119 (M): HA 4.822 4.822 4.622 0.200 RESID 119 (M): C 176.817 176.817 175.664 1.153 RESID 119 (M): CA 53.675 53.675 54.178 -0.503 RESID 119 (M): CB 31.867 31.867 31.239 0.628 RESID 119 (M): H 8.542 8.542 8.572 -0.030 RESID 120 (Q): N 119.766 119.766 120.300 -0.534 RESID 120 (Q): HA 3.489 3.489 3.717 -0.228 RESID 120 (Q): C 177.471 177.471 177.467 0.004 RESID 120 (Q): CA 60.166 60.166 58.541 1.625 RESID 120 (Q): CB 27.667 27.667 28.546 -0.879 RESID 120 (Q): H 8.796 8.796 7.943 0.853 RESID 121 (V): N 117.292 117.292 114.092 3.200 RESID 121 (V): HA 4.056 4.056 3.901 0.155 RESID 121 (V): C 175.676 175.676 176.283 -0.607 RESID 121 (V): CA 63.612 63.612 64.102 -0.490 RESID 121 (V): CB 31.494 31.494 30.919 0.575 RESID 121 (V): H 7.959 7.959 7.951 0.008 RESID 122 (L): N 117.436 117.436 120.623 -3.187 RESID 122 (L): HA 3.872 3.872 4.128 -0.256 RESID 122 (L): C 177.962 177.962 178.651 -0.689 RESID 122 (L): CA 55.528 55.528 57.329 -1.801 RESID 122 (L): CB 41.369 41.369 41.618 -0.249 RESID 122 (L): H 7.887 7.887 7.341 0.546 RESID 123 (V): N 120.028 120.028 119.354 0.674 RESID 123 (V): HA 3.379 3.379 3.596 -0.217 RESID 123 (V): C 177.040 177.040 177.166 -0.126 RESID 123 (V): CA 67.817 67.817 65.696 2.121 RESID 123 (V): CB 30.889 30.889 30.886 0.003 RESID 123 (V): H 7.444 7.444 7.341 0.103 RESID 124 (S): N 111.168 111.168 114.224 -3.056 RESID 124 (S): HA 3.979 3.979 4.164 -0.185 RESID 124 (S): C 177.070 177.070 176.687 0.383 RESID 124 (S): CA 61.254 61.254 61.695 -0.441 RESID 124 (S): CB 62.403 62.403 62.749 -0.346 RESID 124 (S): H 8.394 8.394 7.689 0.705 RESID 125 (R): N 123.526 123.526 121.120 2.406 RESID 125 (R): HA 3.710 3.710 3.850 -0.140 RESID 125 (R): C 175.751 175.751 177.614 -1.863 RESID 125 (R): CA 58.738 58.738 57.647 1.091 RESID 125 (R): CB 29.845 29.845 29.529 0.316 RESID 125 (R): H 6.696 6.696 7.255 -0.559 RESID 126 (I): N 118.795 118.795 121.409 -2.614 RESID 126 (I): HA 2.855 2.855 3.241 -0.386 RESID 126 (I): C 177.974 177.974 177.339 0.635 RESID 126 (I): CA 64.959 64.959 65.823 -0.864 RESID 126 (I): CB 37.666 37.666 37.534 0.132 RESID 126 (I): H 8.124 8.124 7.867 0.257 RESID 127 (A): N 119.674 119.674 121.091 -1.417 RESID 127 (A): HA 3.902 3.902 3.873 0.029 RESID 127 (A): C 179.395 179.395 179.091 0.304 RESID 127 (A): CA 55.287 55.287 55.134 0.153 RESID 127 (A): CB 18.520 18.520 18.005 0.516 RESID 127 (A): H 7.711 7.711 7.576 0.135 RESID 128 (A): N 120.850 120.850 121.669 -0.819 RESID 128 (A): HA 4.173 4.173 4.086 0.087 RESID 128 (A): C 181.038 181.038 179.796 1.242 RESID 128 (A): CA 55.261 55.261 54.852 0.409 RESID 128 (A): CB 17.822 17.822 18.143 -0.321 RESID 128 (A): H 7.356 7.356 7.288 0.068 RESID 129 (W): N 121.648 121.648 119.370 2.278 RESID 129 (W): C 179.558 179.558 179.088 0.470 RESID 129 (W): CA 57.788 57.788 58.470 -0.682 RESID 129 (W): CB 28.918 28.918 28.074 0.844 RESID 129 (W): H 9.087 9.087 8.283 0.804 RESID 130 (M): N 117.535 117.535 118.500 -0.965 RESID 130 (M): HA 4.345 4.345 4.647 -0.302 RESID 130 (M): C 178.170 178.170 178.728 -0.558 RESID 130 (M): CA 60.179 60.179 59.855 0.324 RESID 130 (M): CB 34.928 34.928 32.228 2.700 RESID 130 (M): H 9.031 9.031 8.670 0.361 RESID 131 (A): N 120.973 120.973 121.660 -0.687 RESID 131 (A): HA 4.100 4.100 4.140 -0.040 RESID 131 (A): C 176.249 176.249 179.540 -3.291 RESID 131 (A): CA 56.176 56.176 55.441 0.735 RESID 131 (A): CB 17.634 17.634 18.037 -0.403 RESID 131 (A): H 8.274 8.274 8.526 -0.252 RESID 132 (T): N 117.211 117.211 118.110 -0.899 RESID 132 (T): HA 3.959 3.959 4.030 -0.071 RESID 132 (T): C 175.035 175.035 176.275 -1.240 RESID 132 (T): CA 67.312 67.312 67.921 -0.609 RESID 132 (T): CB 69.177 69.177 68.686 0.491 RESID 132 (T): H 8.648 8.648 8.281 0.367 RESID 133 (Y): N 123.705 123.705 124.211 -0.506 RESID 133 (Y): HA 4.018 4.018 4.484 -0.466 RESID 133 (Y): C 179.551 179.551 177.841 1.710 RESID 133 (Y): CA 63.577 63.577 61.862 1.715 RESID 133 (Y): CB 39.312 39.312 38.673 0.639 RESID 133 (Y): H 8.964 8.964 8.671 0.293 RESID 134 (L): N 119.671 119.671 120.306 -0.635 RESID 134 (L): HA 3.832 3.832 4.019 -0.187 RESID 134 (L): C 178.321 178.321 178.466 -0.145 RESID 134 (L): CA 59.586 59.586 58.128 1.458 RESID 134 (L): CB 42.898 42.898 41.978 0.920 RESID 134 (L): H 8.853 8.853 8.843 0.010 RESID 135 (N): N 117.661 117.661 117.380 0.281 RESID 135 (N): HA 4.353 4.353 4.574 -0.221 RESID 135 (N): C 176.407 176.407 177.115 -0.708 RESID 135 (N): CA 56.883 56.883 56.109 0.774 RESID 135 (N): CB 39.219 39.219 38.688 0.531 RESID 135 (N): H 8.455 8.455 8.643 -0.188 RESID 136 (D): N 115.939 115.939 117.895 -1.956 RESID 136 (D): HA 4.335 4.335 4.567 -0.232 RESID 136 (D): C 177.798 177.798 177.526 0.272 RESID 136 (D): CA 56.501 56.501 56.985 -0.484 RESID 136 (D): CB 40.861 40.861 42.135 -1.274 RESID 136 (D): H 8.580 8.580 8.637 -0.057 RESID 137 (H): N 112.071 112.071 118.129 -6.058 RESID 137 (H): HA 4.552 4.552 4.320 0.232 RESID 137 (H): C 175.780 175.780 177.070 -1.290 RESID 137 (H): CA 56.529 56.529 58.022 -1.493 RESID 137 (H): CB 30.890 30.890 30.999 -0.109 RESID 137 (H): H 8.202 8.202 7.931 0.271 RESID 138 (L): N 117.363 117.363 120.689 -3.326 RESID 138 (L): HA 4.550 4.550 4.327 0.223 RESID 138 (L): C 176.369 176.369 178.141 -1.772 RESID 138 (L): CA 55.696 55.696 56.335 -0.639 RESID 138 (L): CB 43.465 43.465 41.996 1.469 RESID 138 (L): H 7.306 7.306 8.164 -0.858 RESID 139 (E): N 121.917 121.917 120.563 1.354 RESID 139 (E): HA 4.351 4.351 3.998 0.353 RESID 139 (E): C 173.816 173.816 175.941 -2.125 RESID 139 (E): CA 60.529 60.529 61.569 -1.040 RESID 139 (E): CB 27.774 27.774 27.417 0.357 RESID 139 (E): H 8.706 8.706 8.762 -0.056 RESID 140 (P): HA 4.234 4.234 4.214 0.020 RESID 140 (P): C 179.159 179.159 178.693 0.466 RESID 140 (P): CA 66.582 66.582 65.645 0.937 RESID 140 (P): CB 30.747 30.747 31.457 -0.711 RESID 141 (W): N 118.367 118.367 119.752 -1.385 RESID 141 (W): HA 3.855 3.855 4.391 -0.536 RESID 141 (W): C 179.411 179.411 177.771 1.640 RESID 141 (W): CA 62.205 62.205 60.893 1.312 RESID 141 (W): CB 28.928 28.928 29.950 -1.022 RESID 141 (W): H 7.195 7.195 7.612 -0.417 RESID 142 (I): N 122.553 122.553 120.587 1.966 RESID 142 (I): HA 2.891 2.891 3.274 -0.383 RESID 142 (I): C 178.924 178.924 177.904 1.020 RESID 142 (I): CA 66.241 66.241 65.921 0.320 RESID 142 (I): CB 38.314 38.314 37.605 0.709 RESID 142 (I): H 8.511 8.511 8.650 -0.139 RESID 143 (Q): N 116.777 116.777 118.557 -1.780 RESID 143 (Q): HA 3.920 3.920 3.820 0.100 RESID 143 (Q): C 179.455 179.455 178.577 0.878 RESID 143 (Q): CA 58.567 58.567 59.080 -0.513 RESID 143 (Q): CB 28.068 28.068 28.407 -0.339 RESID 143 (Q): H 8.514 8.514 8.489 0.025 RESID 144 (E): N 119.467 119.467 119.489 -0.022 RESID 144 (E): HA 4.084 4.084 4.021 0.063 RESID 144 (E): C 176.785 176.785 178.117 -1.332 RESID 144 (E): CA 57.902 57.902 58.458 -0.556 RESID 144 (E): CB 29.915 29.915 29.371 0.544 RESID 144 (E): H 7.646 7.646 7.650 -0.004 RESID 145 (N): N 116.904 116.904 115.902 1.002 RESID 145 (N): HA 4.454 4.454 4.581 -0.127 RESID 145 (N): C 173.890 173.890 175.256 -1.366 RESID 145 (N): CA 53.652 53.652 53.215 0.437 RESID 145 (N): CB 38.204 38.204 38.748 -0.544 RESID 145 (N): H 7.195 7.195 7.432 -0.237 RESID 146 (G): N 105.175 105.175 106.616 -1.441 RESID 146 (G): C 175.977 175.977 174.167 1.810 RESID 146 (G): CA 45.723 45.723 44.818 0.905 RESID 146 (G): H 7.438 7.438 7.787 -0.349 RESID 147 (G): N 108.769 108.769 108.196 0.573 RESID 147 (G): C 173.367 173.367 175.443 -2.076 RESID 147 (G): CA 44.532 44.532 44.488 0.044 RESID 147 (G): H 8.580 8.580 7.843 0.738 RESID 148 (W): N 118.433 118.433 122.461 -4.028 RESID 148 (W): HA 4.431 4.431 4.431 0.000 RESID 148 (W): C 178.434 178.434 177.589 0.845 RESID 148 (W): CA 60.558 60.558 60.310 0.248 RESID 148 (W): CB 29.872 29.872 29.557 0.315 RESID 148 (W): H 8.715 8.715 8.762 -0.047 RESID 149 (D): N 118.214 118.214 118.104 0.110 RESID 149 (D): HA 4.446 4.446 4.361 0.085 RESID 149 (D): C 179.629 179.629 178.141 1.488 RESID 149 (D): CA 57.850 57.850 57.840 0.010 RESID 149 (D): CB 40.379 40.379 40.288 0.091 RESID 149 (D): H 8.897 8.897 8.829 0.068 RESID 150 (T): N 117.183 117.183 116.116 1.067 RESID 150 (T): HA 4.010 4.010 3.978 0.032 RESID 150 (T): C 175.220 175.220 175.465 -0.245 RESID 150 (T): CA 66.376 66.376 65.748 0.628 RESID 150 (T): CB 68.344 68.344 68.923 -0.579 RESID 150 (T): H 7.632 7.632 7.472 0.160 RESID 151 (F): N 122.603 122.603 121.617 0.986 RESID 151 (F): HA 4.423 4.423 3.596 0.827 RESID 151 (F): C 176.703 176.703 176.529 0.174 RESID 151 (F): CA 61.847 61.847 59.966 1.881 RESID 151 (F): CB 37.952 37.952 38.843 -0.891 RESID 151 (F): H 6.638 6.638 6.964 -0.326 RESID 152 (V): N 117.675 117.675 118.627 -0.952 RESID 152 (V): HA 3.065 3.065 3.379 -0.314 RESID 152 (V): C 178.313 178.313 177.576 0.737 RESID 152 (V): CA 66.780 66.780 66.159 0.621 RESID 152 (V): CB 31.889 31.889 30.891 0.998 RESID 152 (V): H 7.840 7.840 8.682 -0.842 RESID 153 (E): N 120.159 120.159 118.898 1.261 RESID 153 (E): HA 3.925 3.925 3.957 -0.032 RESID 153 (E): C 178.157 178.157 178.446 -0.289 RESID 153 (E): CA 59.292 59.292 58.829 0.463 RESID 153 (E): CB 29.569 29.569 29.323 0.246 RESID 153 (E): H 7.484 7.484 7.503 -0.019 RESID 154 (L): N 117.518 117.518 117.862 -0.344 RESID 154 (L): HA 4.054 4.054 3.859 0.195 RESID 154 (L): C 178.563 178.563 178.023 0.540 RESID 154 (L): CA 56.844 56.844 56.660 0.184 RESID 154 (L): CB 43.739 43.739 42.237 1.502 RESID 154 (L): H 7.701 7.701 7.145 0.556 RESID 155 (Y): N 116.466 116.466 113.842 2.624 RESID 155 (Y): HA 4.227 4.227 4.553 -0.326 RESID 155 (Y): C 176.835 176.835 175.284 1.551 RESID 155 (Y): CA 59.639 59.639 57.307 2.332 RESID 155 (Y): CB 38.891 38.891 39.407 -0.516 RESID 155 (Y): H 8.210 8.210 7.157 1.053 RESID 156 (G): N 108.677 108.677 107.893 0.784 RESID 156 (G): C 173.893 173.893 173.579 0.314 RESID 156 (G): CA 45.627 45.627 45.022 0.605 RESID 156 (G): H 8.125 8.125 7.550 0.575 RESID 157 (N): N 118.537 118.537 122.120 -3.583 RESID 157 (N): HA 4.640 4.640 4.279 0.361 RESID 157 (N): C 175.436 175.436 176.246 -0.810 RESID 157 (N): CA 53.482 53.482 56.092 -2.610 RESID 157 (N): CB 38.726 38.726 38.383 0.343 RESID 157 (N): H 8.429 8.429 8.598 -0.169 RESID 158 (N): N 119.251 119.251 118.190 1.061 RESID 158 (N): HA 4.634 4.634 4.357 0.277 RESID 158 (N): C 175.574 175.574 176.621 -1.047 RESID 158 (N): CA 53.845 53.845 56.965 -3.120 RESID 158 (N): CB 38.841 38.841 38.259 0.582 RESID 158 (N): H 8.444 8.444 8.508 -0.064 RESID 159 (A): N 123.557 123.557 121.696 1.861 RESID 159 (A): HA 4.185 4.185 4.092 0.093 RESID 159 (A): C 178.451 178.451 179.419 -0.968 RESID 159 (A): CA 53.732 53.732 54.686 -0.954 RESID 159 (A): CB 18.793 18.793 18.073 0.720 RESID 159 (A): H 8.216 8.216 7.687 0.529 RESID 160 (A): N 121.918 121.918 121.073 0.845 RESID 160 (A): HA 4.236 4.236 3.892 0.344 RESID 160 (A): C 178.493 178.493 179.267 -0.774 RESID 160 (A): CA 53.131 53.131 54.826 -1.695 RESID 160 (A): CB 18.623 18.623 18.399 0.224 RESID 160 (A): H 8.159 8.159 7.855 0.304 RESID 161 (A): N 122.552 122.552 120.361 2.191 RESID 161 (A): HA 4.160 4.160 3.865 0.295 RESID 161 (A): C 178.993 178.993 179.546 -0.553 RESID 161 (A): CA 53.807 53.807 55.114 -1.307 RESID 161 (A): CB 18.845 18.845 18.241 0.604 RESID 161 (A): H 8.054 8.054 8.401 -0.347 RESID 162 (E): N 118.709 118.709 117.897 0.812 RESID 162 (E): HA 4.175 4.175 4.094 0.081 RESID 162 (E): C 177.630 177.630 178.859 -1.229 RESID 162 (E): CA 57.788 57.788 58.524 -0.736 RESID 162 (E): CB 29.767 29.767 29.150 0.617 RESID 162 (E): H 8.330 8.330 7.828 0.502 RESID 163 (S): N 115.336 115.336 115.136 0.200 RESID 163 (S): HA 4.378 4.378 4.238 0.140 RESID 163 (S): C 175.241 175.241 176.608 -1.367 RESID 163 (S): CA 59.419 59.419 61.294 -1.875 RESID 163 (S): CB 63.456 63.456 63.269 0.187 RESID 163 (S): H 8.122 8.122 8.021 0.101 RESID 164 (R): N 121.905 121.905 121.183 0.722 RESID 164 (R): HA 4.328 4.328 4.090 0.238 RESID 164 (R): C 176.812 176.812 178.870 -2.058 RESID 164 (R): CA 56.772 56.772 59.012 -2.240 RESID 164 (R): CB 30.508 30.508 30.205 0.303 RESID 164 (R): H 8.054 8.054 8.013 0.041 RESID 165 (K): N 121.165 121.165 118.410 2.755 RESID 165 (K): HA 4.247 4.247 4.227 0.020 RESID 165 (K): C 177.580 177.580 178.110 -0.530 RESID 165 (K): CA 57.272 57.272 58.045 -0.773 RESID 165 (K): CB 32.845 32.845 32.009 0.836 RESID 165 (K): H 8.111 8.111 7.890 0.221 RESID 166 (G): N 109.466 109.466 108.419 1.047 RESID 166 (G): C 174.696 174.696 175.754 -1.058 RESID 166 (G): CA 45.691 45.691 47.172 -1.481 RESID 166 (G): H 8.444 8.444 7.890 0.554 RESID 167 (Q): N 119.704 119.704 121.355 -1.651 RESID 167 (Q): HA 4.342 4.342 3.976 0.366 RESID 167 (Q): C 176.093 176.093 178.167 -2.074 RESID 167 (Q): CA 56.161 56.161 58.809 -2.648 RESID 167 (Q): CB 29.403 29.403 28.087 1.316 RESID 167 (Q): H 8.143 8.143 7.907 0.236 RESID 168 (E): N 121.765 121.765 119.180 2.585 RESID 168 (E): HA 4.224 4.224 3.696 0.528 RESID 168 (E): C 176.750 176.750 178.993 -2.243 RESID 168 (E): CA 57.344 57.344 59.020 -1.676 RESID 168 (E): CB 29.990 29.990 29.283 0.707 RESID 168 (E): H 8.526 8.526 8.342 0.184 RESID 169 (R): N 121.114 121.114 118.180 2.934 RESID 169 (R): HA 4.291 4.291 3.987 0.304 RESID 169 (R): C 177.587 177.587 178.019 -0.432 RESID 169 (R): CA 56.338 56.338 58.837 -2.499 RESID 169 (R): CB 30.516 30.516 30.146 0.370 RESID 169 (R): H 8.284 8.284 7.760 0.524 RESID 170 (L): N 122.853 122.853 117.762 5.091 RESID 170 (L): HA 4.399 4.399 4.254 0.145 RESID 170 (L): C 177.364 177.364 178.682 -1.318 RESID 170 (L): CA 55.290 55.290 56.956 -1.666 RESID 170 (L): CB 42.424 42.424 42.188 0.236 RESID 170 (L): H 8.181 8.181 7.927 0.254 RESID 171 (E): N 120.823 120.823 116.160 4.663 RESID 171 (E): C 176.255 176.255 177.297 -1.042 RESID 171 (E): CA 56.725 56.725 57.253 -0.528 RESID 171 (E): CB 30.289 30.289 30.221 0.068 RESID 171 (E): H 8.352 8.352 7.507 0.845 N HA C CA CB H RESID 3 (Q): ----- 0.031 1.207 -1.545 0.778 ----- RESID 4 (S): 2.320 0.014 -0.138 -1.104 0.628 0.533 RESID 5 (N): 0.900 0.161 0.107 -0.420 0.156 0.030 RESID 6 (R): -0.090 -0.196 -0.522 0.578 -0.461 0.430 RESID 7 (E): -2.042 -0.135 0.508 -0.197 0.365 0.039 RESID 8 (L): 0.970 -0.199 -0.810 0.602 0.402 0.390 RESID 9 (V): -1.696 0.354 -0.969 2.065 1.684 0.481 RESID 10 (V): -3.506 -0.238 1.135 -0.336 0.068 -0.099 RESID 11 (D): 2.291 -0.188 -1.243 2.107 2.418 -0.369 RESID 12 (F): -0.747 -0.225 1.158 1.979 0.691 0.888 RESID 13 (L): -2.638 0.072 0.449 0.279 0.506 0.603 RESID 14 (S): -0.595 0.103 0.556 1.463 -0.161 0.154 RESID 15 (Y): 0.287 0.282 1.127 -1.573 -0.308 0.520 RESID 16 (K): 1.991 -0.154 1.052 -1.510 -2.335 0.664 RESID 17 (L): -1.419 -0.061 0.836 0.725 -0.530 0.611 RESID 18 (S): 3.164 0.332 2.411 0.191 -0.367 -0.154 RESID 19 (Q): 3.607 -0.023 0.268 0.632 0.425 0.362 RESID 20 (K): -0.846 0.212 -0.525 -1.349 0.459 -0.160 RESID 21 (G): -1.622 ----- -0.108 -0.038 ----- 0.169 RESID 22 (Y): 0.549 0.222 0.213 0.348 0.583 -0.298 RESID 23 (S): -2.654 0.094 -0.725 -0.294 1.206 -0.200 RESID 24 (W): -1.220 -0.114 0.292 -1.201 1.355 0.009 RESID 25 (S): -0.481 0.002 -0.945 -1.109 0.461 -0.246 RESID 26 (Q): 0.571 -0.094 -0.718 -0.227 0.299 0.102 RESID 27 (F): 1.709 0.131 0.722 0.046 0.768 0.033 RESID 28 (S): -2.004 -0.118 -0.573 -0.195 -0.059 0.398 RESID 29 (D): -4.179 0.019 0.355 -0.212 0.830 -0.286 RESID 30 (V): -3.933 0.279 -0.814 -2.301 0.293 0.233 RESID 31 (E): 6.666 0.167 -1.769 -1.909 1.406 -0.152 RESID 32 (E): 4.030 0.012 0.211 -0.398 1.204 0.235 RESID 33 (N): 1.862 -0.089 1.065 0.129 -0.299 0.968 RESID 34 (R): -3.899 -0.116 0.990 0.158 2.054 -0.191 RESID 35 (T): -4.875 -0.138 0.448 0.092 0.631 0.317 RESID 36 (E): -2.833 -0.223 -0.254 0.512 -0.461 -0.242 RESID 37 (A): -1.801 -0.001 -0.603 0.077 0.028 -0.039 RESID 38 (P): ----- -0.055 0.843 1.389 -0.458 ----- RESID 39 (E): 1.620 0.091 0.435 0.428 1.253 0.100 RESID 40 (G): -3.742 ----- -0.001 0.635 ----- 0.313 RESID 41 (T): -8.403 0.356 -0.708 -3.411 0.942 -0.178 RESID 42 (E): 1.303 0.336 -0.895 -1.836 1.926 -0.061 RESID 43 (S): -0.397 0.427 -0.644 -2.957 1.014 -0.063 RESID 44 (E): 3.520 -0.127 -0.417 0.814 -0.164 0.517 RESID 45 (A): -2.258 -0.053 1.510 0.497 -0.450 0.463 RESID 46 (V): -0.897 -0.110 -0.145 0.917 0.530 -0.772 RESID 47 (K): -1.708 -0.094 0.313 -0.364 0.425 -0.690 RESID 48 (Q): -1.510 -0.390 -0.065 0.719 -0.464 0.786 RESID 49 (A): -3.972 0.281 0.023 -0.235 0.459 -0.386 RESID 50 (L): 2.870 -0.069 0.140 1.110 1.748 -0.115 RESID 51 (R): -1.442 0.108 0.094 1.449 0.954 0.645 RESID 52 (E): -1.481 -0.147 1.633 0.958 -0.040 -0.357 RESID 53 (A): 0.943 1.216 2.222 0.626 1.548 0.853 RESID 54 (G): 3.128 ----- -0.615 -0.112 ----- 1.036 RESID 55 (D): 1.275 ----- 0.842 0.241 -0.959 0.705 RESID 56 (E): 0.094 0.051 -0.265 0.807 0.222 0.860 RESID 57 (F): 1.574 0.135 -0.323 0.716 0.806 -0.150 RESID 58 (E): -3.132 -0.206 0.073 -0.238 0.643 0.323 RESID 59 (L): 0.356 -0.069 0.577 1.081 0.753 0.121 RESID 60 (R): -1.382 -0.122 0.301 0.243 -0.021 0.542 RESID 61 (Y): 2.642 0.025 -0.159 0.327 -0.907 0.058 RESID 62 (R): -3.414 0.156 0.523 -0.941 -0.119 -0.932 RESID 63 (R): ----- -0.023 -0.330 -0.790 -0.071 ----- RESID 64 (A): -0.207 -0.101 0.491 0.007 0.367 -0.137 RESID 65 (F): -3.763 0.214 -0.422 -2.969 -0.459 -0.076 RESID 66 (S): 1.822 0.222 0.076 0.110 0.158 0.265 RESID 67 (D): -1.457 0.052 0.150 -0.162 -0.837 0.934 RESID 68 (L): 2.129 0.185 0.112 0.584 0.877 -0.666 RESID 69 (T): -0.253 0.343 1.525 0.267 0.409 0.570 RESID 70 (S): -0.549 0.179 -0.632 -1.282 0.333 0.435 RESID 71 (Q): -2.405 -0.072 -0.962 -0.870 0.661 0.255 RESID 72 (L): -0.749 0.071 -1.644 1.750 2.443 0.174 RESID 73 (H): ----- 0.179 -0.558 -0.162 -0.857 ----- RESID 74 (I): -4.741 -0.139 ----- 1.521 1.038 -0.231 RESID 75 (T): -5.460 -0.684 ----- ----- ----- 0.099 RESID 77 (G): ----- ----- ----- -0.172 ----- ----- RESID 78 (T): 8.925 -0.006 ----- ----- ----- 0.531 RESID 79 (A): ----- 0.706 0.009 0.163 1.419 ----- RESID 80 (Y): 1.383 1.126 -0.581 -0.445 0.295 0.452 RESID 81 (Q): -3.595 -0.130 0.087 0.826 0.381 -0.068 RESID 82 (S): -1.285 0.098 ----- 1.111 0.458 -0.150 RESID 83 (F): ----- 0.008 -1.499 -0.028 0.346 ----- RESID 84 (E): 1.343 -0.115 -1.390 -0.483 1.615 0.349 RESID 85 (Q): -2.554 -0.033 0.126 0.638 -0.107 0.172 RESID 86 (V): 0.240 -0.249 -0.566 1.286 -0.238 0.001 RESID 87 (V): 1.753 -0.514 0.577 1.461 0.989 0.096 RESID 88 (N): -2.049 -0.271 2.239 -0.160 -1.052 -0.137 RESID 89 (E): 0.613 -0.133 1.711 1.211 -0.359 -0.298 RESID 90 (L): 2.048 -0.275 0.019 0.499 -0.765 0.208 RESID 91 (F): -5.859 0.503 -1.375 -3.786 0.195 -0.626 RESID 92 (R): 5.240 -0.227 1.262 1.461 0.152 -0.860 RESID 93 (D): -0.906 0.193 -0.134 0.860 0.416 1.320 RESID 94 (G): 0.826 ----- -2.080 -1.009 ----- 0.223 RESID 95 (V): 0.999 0.199 0.979 -0.596 1.537 0.968 RESID 96 (N): -8.614 -0.454 -0.830 0.442 -0.736 -1.369 RESID 97 (W): -2.945 0.164 0.208 1.002 1.279 -0.339 RESID 98 (G): -0.428 ----- 1.429 0.804 ----- -0.076 RESID 99 (R): -0.413 -0.083 -0.890 0.214 1.771 0.400 RESID 100 (I): 1.459 0.143 0.566 2.193 -0.463 0.688 RESID 101 (V): 1.493 0.149 0.404 1.249 0.661 0.967 RESID 102 (A): -0.160 0.435 -0.366 0.914 1.045 -0.188 RESID 103 (F): 0.282 0.021 -1.016 -0.168 -0.514 0.023 RESID 104 (F): 3.099 -0.528 -0.161 3.772 -1.263 -0.327 RESID 105 (S): -0.746 0.095 0.573 1.881 0.451 0.462 RESID 106 (F): 3.666 -0.471 -1.726 1.007 0.781 0.944 RESID 107 (G): -0.335 ----- -0.032 0.838 ----- 0.110 RESID 108 (G): -2.275 ----- -1.079 1.049 ----- 0.844 RESID 109 (A): 0.043 -0.137 1.351 0.205 -0.029 0.493 RESID 110 (L): -0.101 0.029 0.700 -0.871 0.838 -0.260 RESID 111 (C): 1.931 -0.243 -0.924 -0.227 0.052 -0.360 RESID 112 (V): -1.633 -0.280 -0.428 -0.049 0.130 0.329 RESID 113 (E): 0.110 0.083 -0.984 -0.306 0.462 -0.361 RESID 114 (S): -3.255 -0.322 -0.786 0.662 -0.860 -0.474 RESID 115 (V): -0.478 -0.283 1.130 1.202 0.664 -0.373 RESID 116 (D): 1.117 -0.044 0.420 0.702 -0.087 -0.257 RESID 117 (K): -1.727 -0.013 -0.373 0.542 0.539 0.166 RESID 118 (E): -2.746 0.112 0.449 0.088 -1.762 0.049 RESID 119 (M): 0.488 0.200 1.153 -0.503 0.628 -0.030 RESID 120 (Q): -0.534 -0.228 0.004 1.625 -0.879 0.853 RESID 121 (V): 3.200 0.155 -0.607 -0.490 0.575 0.008 RESID 122 (L): -3.187 -0.256 -0.689 -1.801 -0.249 0.546 RESID 123 (V): 0.674 -0.217 -0.126 2.121 0.003 0.103 RESID 124 (S): -3.056 -0.185 0.383 -0.441 -0.346 0.705 RESID 125 (R): 2.406 -0.140 -1.863 1.091 0.316 -0.559 RESID 126 (I): -2.614 -0.386 0.635 -0.864 0.132 0.257 RESID 127 (A): -1.417 0.029 0.304 0.153 0.516 0.135 RESID 128 (A): -0.819 0.087 1.242 0.409 -0.321 0.068 RESID 129 (W): 2.278 ----- 0.470 -0.682 0.844 0.804 RESID 130 (M): -0.965 -0.302 -0.558 0.324 2.700 0.361 RESID 131 (A): -0.687 -0.040 -3.291 0.735 -0.403 -0.252 RESID 132 (T): -0.899 -0.071 -1.240 -0.609 0.491 0.367 RESID 133 (Y): -0.506 -0.466 1.710 1.715 0.639 0.293 RESID 134 (L): -0.635 -0.187 -0.145 1.458 0.920 0.010 RESID 135 (N): 0.281 -0.221 -0.708 0.774 0.531 -0.188 RESID 136 (D): -1.956 -0.232 0.272 -0.484 -1.274 -0.057 RESID 137 (H): -6.058 0.232 -1.290 -1.493 -0.109 0.271 RESID 138 (L): -3.326 0.223 -1.772 -0.639 1.469 -0.858 RESID 139 (E): 1.354 0.353 -2.125 -1.040 0.357 -0.056 RESID 140 (P): ----- 0.020 0.466 0.937 -0.711 ----- RESID 141 (W): -1.385 -0.536 1.640 1.312 -1.022 -0.417 RESID 142 (I): 1.966 -0.383 1.020 0.320 0.709 -0.139 RESID 143 (Q): -1.780 0.100 0.878 -0.513 -0.339 0.025 RESID 144 (E): -0.022 0.063 -1.332 -0.556 0.544 -0.004 RESID 145 (N): 1.002 -0.127 -1.366 0.437 -0.544 -0.237 RESID 146 (G): -1.441 ----- 1.810 0.905 ----- -0.349 RESID 147 (G): 0.573 ----- -2.076 0.044 ----- 0.738 RESID 148 (W): -4.028 0.000 0.845 0.248 0.315 -0.047 RESID 149 (D): 0.110 0.085 1.488 0.010 0.091 0.068 RESID 150 (T): 1.067 0.032 -0.245 0.628 -0.579 0.160 RESID 151 (F): 0.986 0.827 0.174 1.881 -0.891 -0.326 RESID 152 (V): -0.952 -0.314 0.737 0.621 0.998 -0.842 RESID 153 (E): 1.261 -0.032 -0.289 0.463 0.246 -0.019 RESID 154 (L): -0.344 0.195 0.540 0.184 1.502 0.556 RESID 155 (Y): 2.624 -0.326 1.551 2.332 -0.516 1.053 RESID 156 (G): 0.784 ----- 0.314 0.605 ----- 0.575 RESID 157 (N): -3.583 0.361 -0.810 -2.610 0.343 -0.169 RESID 158 (N): 1.061 0.277 -1.047 -3.120 0.582 -0.064 RESID 159 (A): 1.861 0.093 -0.968 -0.954 0.720 0.529 RESID 160 (A): 0.845 0.344 -0.774 -1.695 0.224 0.304 RESID 161 (A): 2.191 0.295 -0.553 -1.307 0.604 -0.347 RESID 162 (E): 0.812 0.081 -1.229 -0.736 0.617 0.502 RESID 163 (S): 0.200 0.140 -1.367 -1.875 0.187 0.101 RESID 164 (R): 0.722 0.238 -2.058 -2.240 0.303 0.041 RESID 165 (K): 2.755 0.020 -0.530 -0.773 0.836 0.221 RESID 166 (G): 1.047 ----- -1.058 -1.481 ----- 0.554 RESID 167 (Q): -1.651 0.366 -2.074 -2.648 1.316 0.236 RESID 168 (E): 2.585 0.528 -2.243 -1.676 0.707 0.184 RESID 169 (R): 2.934 0.304 -0.432 -2.499 0.370 0.524 RESID 170 (L): 5.091 0.145 -1.318 -1.666 0.236 0.254 RESID 171 (E): 4.663 ----- -1.042 -0.528 0.068 0.845 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 161 Average Difference: 0.217 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 178 Average Difference: -0.044 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 163 Average Difference: 0.093 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 167 Average Difference: -0.006 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 155 Average Difference: -0.334 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 161 Average Difference: -0.129 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 114.160 8.103 RESID 2 (S): HA 4.270 4.270 4.482 -0.212 RESID 2 (S): CA 59.961 59.961 59.362 0.599 RESID 2 (S): CB 64.958 64.958 61.498 3.460 RESID 2 (S): H 7.955 7.955 8.427 -0.472 RESID 3 (Q): HA 4.387 4.387 4.216 0.171 RESID 3 (Q): C 179.078 179.078 177.749 1.329 RESID 3 (Q): CA 56.616 56.616 58.348 -1.732 RESID 3 (Q): CB 29.224 29.224 28.614 0.610 RESID 4 (S): N 117.102 117.102 114.723 2.379 RESID 4 (S): HA 4.465 4.465 4.520 -0.055 RESID 4 (S): C 175.930 175.930 176.002 -0.072 RESID 4 (S): CA 58.994 58.994 61.145 -2.151 RESID 4 (S): CB 63.490 63.490 62.790 0.700 RESID 4 (S): H 8.647 8.647 8.403 0.244 RESID 5 (N): N 122.476 122.476 120.685 1.791 RESID 5 (N): HA 4.744 4.744 4.587 0.157 RESID 5 (N): C 177.378 177.378 177.412 -0.034 RESID 5 (N): CA 56.150 56.150 56.337 -0.187 RESID 5 (N): CB 38.363 38.363 37.973 0.390 RESID 5 (N): H 8.603 8.603 8.572 0.031 RESID 6 (R): N 120.024 120.024 120.696 -0.672 RESID 6 (R): HA 3.927 3.927 4.134 -0.207 RESID 6 (R): C 177.331 177.331 177.707 -0.376 RESID 6 (R): CA 59.861 59.861 59.193 0.668 RESID 6 (R): CB 29.756 29.756 30.153 -0.397 RESID 6 (R): H 8.252 8.252 7.700 0.552 RESID 7 (E): N 117.799 117.799 120.120 -2.321 RESID 7 (E): HA 3.907 3.907 4.052 -0.145 RESID 7 (E): C 179.388 179.388 179.374 0.014 RESID 7 (E): CA 59.380 59.380 59.455 -0.075 RESID 7 (E): CB 29.624 29.624 29.251 0.373 RESID 7 (E): H 7.953 7.953 7.920 0.033 RESID 8 (L): N 119.794 119.794 117.688 2.106 RESID 8 (L): HA 3.875 3.875 4.071 -0.196 RESID 8 (L): C 178.368 178.368 178.390 -0.022 RESID 8 (L): CA 58.116 58.116 57.052 1.064 RESID 8 (L): CB 41.926 41.926 41.681 0.245 RESID 8 (L): H 7.726 7.726 7.527 0.199 RESID 9 (V): N 117.818 117.818 117.160 0.658 RESID 9 (V): HA 3.678 3.678 3.969 -0.291 RESID 9 (V): C 177.085 177.085 177.508 -0.423 RESID 9 (V): CA 67.766 67.766 65.317 2.449 RESID 9 (V): CB 32.429 32.429 32.097 0.332 RESID 9 (V): H 7.765 7.765 7.305 0.460 RESID 10 (V): N 117.317 117.317 121.163 -3.846 RESID 10 (V): HA 2.926 2.926 3.296 -0.370 RESID 10 (V): C 178.588 178.588 177.503 1.085 RESID 10 (V): CA 67.029 67.029 67.550 -0.521 RESID 10 (V): CB 31.401 31.401 30.787 0.614 RESID 10 (V): H 8.333 8.333 8.720 -0.387 RESID 11 (D): N 120.859 120.859 119.477 1.382 RESID 11 (D): HA 4.083 4.083 4.203 -0.120 RESID 11 (D): C 177.495 177.495 178.952 -1.457 RESID 11 (D): CA 58.947 58.947 57.584 1.363 RESID 11 (D): CB 43.345 43.345 40.886 2.459 RESID 11 (D): H 8.070 8.070 7.957 0.113 RESID 12 (F): N 120.293 120.293 120.666 -0.373 RESID 12 (F): HA 3.953 3.953 4.322 -0.369 RESID 12 (F): C 178.083 178.083 176.943 1.140 RESID 12 (F): CA 63.221 63.221 60.737 2.484 RESID 12 (F): CB 40.134 40.134 39.497 0.637 RESID 12 (F): H 8.327 8.327 7.273 1.054 RESID 13 (L): N 116.845 116.845 119.993 -3.148 RESID 13 (L): HA 3.990 3.990 3.895 0.095 RESID 13 (L): C 179.454 179.454 178.975 0.479 RESID 13 (L): CA 58.291 58.291 57.766 0.525 RESID 13 (L): CB 41.739 41.739 41.363 0.376 RESID 13 (L): H 8.907 8.907 8.828 0.079 RESID 14 (S): N 114.306 114.306 115.158 -0.852 RESID 14 (S): HA 4.257 4.257 4.034 0.223 RESID 14 (S): C 177.281 177.281 176.824 0.457 RESID 14 (S): CA 62.641 62.641 61.824 0.817 RESID 14 (S): CB 62.594 62.594 62.748 -0.154 RESID 14 (S): H 8.503 8.503 8.378 0.125 RESID 15 (Y): N 124.988 124.988 122.498 2.490 RESID 15 (Y): HA 4.388 4.388 4.316 0.072 RESID 15 (Y): C 178.247 178.247 177.558 0.689 RESID 15 (Y): CA 60.311 60.311 61.153 -0.841 RESID 15 (Y): CB 37.990 37.990 38.252 -0.262 RESID 15 (Y): H 8.252 8.252 7.714 0.538 RESID 16 (K): N 120.256 120.256 119.557 0.699 RESID 16 (K): HA 3.829 3.829 3.926 -0.098 RESID 16 (K): C 180.272 180.272 178.708 1.564 RESID 16 (K): CA 57.063 57.063 58.162 -1.099 RESID 16 (K): CB 29.849 29.849 31.951 -2.102 RESID 16 (K): H 8.331 8.331 7.199 1.132 RESID 17 (L): N 118.564 118.564 120.112 -1.548 RESID 17 (L): HA 4.075 4.075 4.141 -0.066 RESID 17 (L): C 179.917 179.917 178.608 1.309 RESID 17 (L): CA 58.693 58.693 58.428 0.265 RESID 17 (L): CB 41.178 41.178 41.941 -0.763 RESID 17 (L): H 8.726 8.726 8.709 0.017 RESID 18 (S): N 117.861 117.861 114.905 2.956 RESID 18 (S): HA 4.696 4.696 4.440 0.256 RESID 18 (S): C 178.612 178.612 176.353 2.259 RESID 18 (S): CA 61.783 61.783 61.124 0.659 RESID 18 (S): CB 62.613 62.613 63.060 -0.447 RESID 18 (S): H 8.394 8.394 8.466 -0.072 RESID 19 (Q): N 122.899 122.899 121.036 1.863 RESID 19 (Q): HA 4.017 4.017 4.014 0.003 RESID 19 (Q): C 177.237 177.237 177.452 -0.215 RESID 19 (Q): CA 58.536 58.536 58.136 0.400 RESID 19 (Q): CB 28.795 28.795 28.490 0.305 RESID 19 (Q): H 7.691 7.691 7.291 0.400 RESID 20 (K): N 116.425 116.425 116.576 -0.151 RESID 20 (K): HA 4.425 4.425 4.237 0.188 RESID 20 (K): C 175.581 175.581 176.123 -0.542 RESID 20 (K): CA 54.032 54.032 55.701 -1.669 RESID 20 (K): CB 32.659 32.659 32.374 0.285 RESID 20 (K): H 7.268 7.268 7.534 -0.266 RESID 21 (G): N 105.593 105.593 105.648 -0.055 RESID 21 (G): C 174.012 174.012 174.256 -0.244 RESID 21 (G): CA 45.316 45.316 45.290 0.026 RESID 21 (G): H 7.620 7.620 7.513 0.107 RESID 22 (Y): N 119.884 119.884 119.812 0.072 RESID 22 (Y): HA 5.047 5.047 4.892 0.155 RESID 22 (Y): C 175.024 175.024 174.920 0.104 RESID 22 (Y): CA 55.645 55.645 56.133 -0.488 RESID 22 (Y): CB 40.969 40.969 41.147 -0.178 RESID 22 (Y): H 7.892 7.892 8.162 -0.270 RESID 23 (S): N 115.410 115.410 115.541 -0.131 RESID 23 (S): HA 4.863 4.863 4.736 0.127 RESID 23 (S): C 174.483 174.483 174.799 -0.316 RESID 23 (S): CA 56.776 56.776 56.390 0.386 RESID 23 (S): CB 64.778 64.778 63.701 1.077 RESID 23 (S): H 8.561 8.561 8.535 0.026 RESID 24 (W): N 127.533 127.533 130.106 -2.573 RESID 24 (W): HA 4.346 4.346 4.585 -0.239 RESID 24 (W): C 176.876 176.876 176.251 0.625 RESID 24 (W): CA 60.051 60.051 59.340 0.711 RESID 24 (W): CB 30.824 30.824 29.909 0.915 RESID 24 (W): H 9.026 9.026 9.300 -0.274 RESID 25 (S): N 112.236 112.236 113.563 -1.327 RESID 25 (S): HA 4.104 4.104 3.975 0.129 RESID 25 (S): C 175.164 175.164 175.270 -0.106 RESID 25 (S): CA 60.033 60.033 61.383 -1.350 RESID 25 (S): CB 62.931 62.931 62.818 0.113 RESID 25 (S): H 8.236 8.236 7.657 0.579 RESID 26 (Q): N 119.530 119.530 117.277 2.253 RESID 26 (Q): HA 3.895 3.895 4.168 -0.273 RESID 26 (Q): C 176.075 176.075 176.205 -0.130 RESID 26 (Q): CA 56.959 56.959 56.107 0.852 RESID 26 (Q): CB 28.764 28.764 28.493 0.271 RESID 26 (Q): H 7.467 7.467 7.038 0.429 RESID 27 (F): N 116.668 116.668 118.502 -1.834 RESID 27 (F): HA 4.594 4.594 4.445 0.149 RESID 27 (F): C 175.107 175.107 175.952 -0.845 RESID 27 (F): CA 56.629 56.629 57.913 -1.284 RESID 27 (F): CB 39.909 39.909 39.690 0.219 RESID 27 (F): H 7.343 7.343 7.354 -0.011 RESID 28 (S): N 114.121 114.121 114.183 -0.062 RESID 28 (S): HA 4.151 4.151 4.266 -0.115 RESID 28 (S): C 173.703 173.703 173.532 0.171 RESID 28 (S): CA 57.662 57.662 56.491 1.171 RESID 28 (S): CB 63.931 63.931 64.471 -0.540 RESID 28 (S): H 7.336 7.336 7.353 -0.017 RESID 29 (D): N 122.733 122.733 123.560 -0.827 RESID 29 (D): HA 4.601 4.601 4.613 -0.012 RESID 29 (D): C 176.320 176.320 175.882 0.438 RESID 29 (D): CA 54.194 54.194 54.934 -0.740 RESID 29 (D): CB 41.145 41.145 40.649 0.496 RESID 29 (D): H 8.370 8.370 8.525 -0.155 RESID 30 (V): N 119.197 119.197 123.697 -4.500 RESID 30 (V): HA 4.096 4.096 4.213 -0.117 RESID 30 (V): C 176.232 176.232 177.466 -1.234 RESID 30 (V): CA 62.417 62.417 63.611 -1.194 RESID 30 (V): CB 33.024 33.024 33.453 -0.429 RESID 30 (V): H 7.968 7.968 7.724 0.244 RESID 31 (E): N 124.470 124.470 119.297 5.173 RESID 31 (E): HA 4.260 4.260 4.078 0.182 RESID 31 (E): C 176.526 176.526 178.902 -2.376 RESID 31 (E): CA 56.706 56.706 59.290 -2.584 RESID 31 (E): CB 30.250 30.250 29.442 0.808 RESID 31 (E): H 8.502 8.502 8.763 -0.261 RESID 32 (E): N 122.145 122.145 120.406 1.739 RESID 32 (E): HA 4.233 4.233 4.181 0.052 RESID 32 (E): C 176.172 176.172 176.363 -0.191 RESID 32 (E): CA 56.732 56.732 58.015 -1.283 RESID 32 (E): CB 30.643 30.643 30.026 0.617 RESID 32 (E): H 8.426 8.426 8.617 -0.191 RESID 33 (N): N 119.562 119.562 119.317 0.245 RESID 33 (N): HA 4.708 4.708 4.788 -0.080 RESID 33 (N): C 174.983 174.983 174.152 0.831 RESID 33 (N): CA 53.360 53.360 52.336 1.024 RESID 33 (N): CB 38.994 38.994 39.078 -0.084 RESID 33 (N): H 8.503 8.503 8.200 0.303 RESID 34 (R): N 122.040 122.040 125.262 -3.222 RESID 34 (R): HA 4.411 4.411 4.421 -0.010 RESID 34 (R): C 176.470 176.470 176.643 -0.173 RESID 34 (R): CA 56.151 56.151 55.861 0.290 RESID 34 (R): CB 30.891 30.891 29.289 1.602 RESID 34 (R): H 8.330 8.330 8.675 -0.345 RESID 35 (T): N 115.850 115.850 118.300 -2.450 RESID 35 (T): HA 4.329 4.329 4.441 -0.112 RESID 35 (T): C 174.429 174.429 174.625 -0.196 RESID 35 (T): CA 62.079 62.079 61.453 0.626 RESID 35 (T): CB 69.825 69.825 68.621 1.204 RESID 35 (T): H 8.283 8.283 8.215 0.068 RESID 36 (E): N 123.074 123.074 127.709 -4.635 RESID 36 (E): HA 4.311 4.311 4.280 0.031 RESID 36 (E): C 175.641 175.641 176.022 -0.381 RESID 36 (E): CA 56.396 56.396 56.280 0.116 RESID 36 (E): CB 30.379 30.379 29.042 1.337 RESID 36 (E): H 8.402 8.402 8.489 -0.087 RESID 37 (A): N 126.190 126.190 130.668 -4.478 RESID 37 (A): HA 4.613 4.613 4.368 0.245 RESID 37 (A): C 175.419 175.419 176.085 -0.666 RESID 37 (A): CA 50.532 50.532 50.633 -0.101 RESID 37 (A): CB 18.633 18.633 18.764 -0.131 RESID 37 (A): H 8.314 8.314 8.195 0.119 RESID 38 (P): HA 4.427 4.427 4.518 -0.091 RESID 38 (P): C 177.029 177.029 176.271 0.758 RESID 38 (P): CA 63.216 63.216 62.026 1.190 RESID 38 (P): CB 32.134 32.134 32.488 -0.354 RESID 39 (E): N 121.295 121.295 119.322 1.973 RESID 39 (E): HA 4.301 4.301 4.248 0.053 RESID 39 (E): C 177.079 177.079 177.254 -0.175 RESID 39 (E): CA 56.836 56.836 56.694 0.142 RESID 39 (E): CB 30.441 30.441 29.127 1.314 RESID 39 (E): H 8.640 8.640 8.605 0.035 RESID 40 (G): N 110.317 110.317 115.856 -5.539 RESID 40 (G): C 174.602 174.602 174.641 -0.039 RESID 40 (G): CA 45.485 45.485 44.679 0.806 RESID 40 (G): H 8.521 8.521 8.888 -0.367 RESID 41 (T): N 113.178 113.178 118.478 -5.300 RESID 41 (T): HA 4.385 4.385 3.869 0.516 RESID 41 (T): C 175.499 175.499 176.179 -0.680 RESID 41 (T): CA 62.273 62.273 66.140 -3.867 RESID 41 (T): CB 69.917 69.917 69.025 0.892 RESID 41 (T): H 8.268 8.268 7.823 0.445 RESID 42 (E): N 123.140 123.140 121.969 1.171 RESID 42 (E): HA 4.371 4.371 4.003 0.368 RESID 42 (E): C 177.161 177.161 178.405 -1.244 RESID 42 (E): CA 57.492 57.492 59.309 -1.817 RESID 42 (E): CB 29.924 29.924 29.303 0.621 RESID 42 (E): H 8.847 8.847 8.850 -0.003 RESID 43 (S): N 115.679 115.679 114.766 0.913 RESID 43 (S): HA 4.430 4.430 3.958 0.472 RESID 43 (S): C 175.673 175.673 176.398 -0.725 RESID 43 (S): CA 58.925 58.925 61.318 -2.393 RESID 43 (S): CB 63.710 63.710 62.942 0.768 RESID 43 (S): H 8.510 8.510 8.478 0.032 RESID 44 (E): N 123.102 123.102 120.855 2.247 RESID 44 (E): HA 3.992 3.992 4.084 -0.092 RESID 44 (E): C 177.924 177.924 177.929 -0.005 RESID 44 (E): CA 59.074 59.074 58.485 0.589 RESID 44 (E): CB 29.413 29.413 29.331 0.082 RESID 44 (E): H 8.350 8.350 7.793 0.557 RESID 45 (A): N 120.958 120.958 122.485 -1.527 RESID 45 (A): HA 4.131 4.131 4.116 0.015 RESID 45 (A): C 180.641 180.641 179.199 1.442 RESID 45 (A): CA 55.157 55.157 54.786 0.371 RESID 45 (A): CB 18.575 18.575 18.720 -0.145 RESID 45 (A): H 8.227 8.227 7.475 0.752 RESID 46 (V): N 118.867 118.867 119.352 -0.485 RESID 46 (V): HA 3.496 3.496 3.583 -0.087 RESID 46 (V): C 176.724 176.724 176.801 -0.077 RESID 46 (V): CA 66.189 66.189 65.247 0.942 RESID 46 (V): CB 31.811 31.811 31.047 0.764 RESID 46 (V): H 7.569 7.569 7.528 0.041 RESID 47 (K): N 117.922 117.922 119.754 -1.832 RESID 47 (K): HA 3.719 3.719 3.700 0.019 RESID 47 (K): C 178.888 178.888 178.523 0.365 RESID 47 (K): CA 59.801 59.801 59.934 -0.133 RESID 47 (K): CB 32.514 32.514 31.973 0.541 RESID 47 (K): H 7.437 7.437 8.230 -0.793 RESID 48 (Q): N 116.490 116.490 119.035 -2.545 RESID 48 (Q): HA 3.712 3.712 3.972 -0.260 RESID 48 (Q): C 177.625 177.625 177.863 -0.238 RESID 48 (Q): CA 59.027 59.027 58.766 0.261 RESID 48 (Q): CB 28.103 28.103 28.553 -0.450 RESID 48 (Q): H 8.168 8.168 7.453 0.715 RESID 49 (A): N 120.362 120.362 123.595 -3.233 RESID 49 (A): HA 4.227 4.227 3.898 0.329 RESID 49 (A): C 179.807 179.807 179.569 0.238 RESID 49 (A): CA 54.930 54.930 55.043 -0.113 RESID 49 (A): CB 18.708 18.708 18.293 0.415 RESID 49 (A): H 7.789 7.789 7.848 -0.059 RESID 50 (L): N 120.591 120.591 118.138 2.453 RESID 50 (L): HA 4.151 4.151 3.965 0.186 RESID 50 (L): C 179.225 179.225 178.967 0.258 RESID 50 (L): CA 58.581 58.581 56.908 1.673 RESID 50 (L): CB 42.279 42.279 39.747 2.532 RESID 50 (L): H 8.491 8.491 8.530 -0.039 RESID 51 (R): N 118.934 118.934 120.568 -1.634 RESID 51 (R): HA 3.772 3.772 4.269 -0.497 RESID 51 (R): C 178.618 178.618 178.895 -0.277 RESID 51 (R): CA 60.954 60.954 59.878 1.076 RESID 51 (R): CB 30.888 30.888 30.116 0.772 RESID 51 (R): H 8.170 8.170 7.849 0.321 RESID 52 (E): N 116.532 116.532 118.434 -1.902 RESID 52 (E): HA 4.156 4.156 4.201 -0.045 RESID 52 (E): C 179.937 179.937 178.524 1.413 RESID 52 (E): CA 59.383 59.383 58.595 0.788 RESID 52 (E): CB 29.640 29.640 29.527 0.113 RESID 52 (E): H 7.914 7.914 7.828 0.086 RESID 53 (A): N 123.226 123.226 122.977 0.249 RESID 53 (A): HA 4.473 4.473 3.451 1.022 RESID 53 (A): C 181.683 181.683 179.139 2.544 RESID 53 (A): CA 55.114 55.114 54.760 0.354 RESID 53 (A): CB 19.476 19.476 17.931 1.545 RESID 53 (A): H 8.902 8.902 8.152 0.750 RESID 54 (G): N 108.711 108.711 105.509 3.202 RESID 54 (G): C 175.330 175.330 175.869 -0.539 RESID 54 (G): CA 47.111 47.111 47.010 0.101 RESID 54 (G): H 9.186 9.186 8.696 0.490 RESID 55 (D): N 122.891 122.891 121.292 1.599 RESID 55 (D): C 179.023 179.023 177.934 1.089 RESID 55 (D): CA 57.752 57.752 56.921 0.831 RESID 55 (D): CB 39.839 39.839 41.252 -1.413 RESID 55 (D): H 8.224 8.224 7.522 0.702 RESID 56 (E): N 120.753 120.753 120.992 -0.239 RESID 56 (E): HA 4.180 4.180 4.094 0.086 RESID 56 (E): C 178.472 178.472 178.668 -0.196 RESID 56 (E): CA 59.600 59.600 59.278 0.322 RESID 56 (E): CB 29.782 29.782 29.706 0.076 RESID 56 (E): H 8.282 8.282 8.178 0.104 RESID 57 (F): N 121.604 121.604 119.678 1.926 RESID 57 (F): HA 4.341 4.341 4.242 0.099 RESID 57 (F): C 177.008 177.008 177.549 -0.541 RESID 57 (F): CA 61.915 61.915 62.191 -0.276 RESID 57 (F): CB 40.025 40.025 39.578 0.447 RESID 57 (F): H 8.671 8.671 8.973 -0.302 RESID 58 (E): N 116.765 116.765 119.073 -2.308 RESID 58 (E): HA 3.667 3.667 3.960 -0.293 RESID 58 (E): C 177.661 177.661 177.708 -0.047 RESID 58 (E): CA 58.795 58.795 58.715 0.080 RESID 58 (E): CB 29.783 29.783 29.632 0.151 RESID 58 (E): H 8.136 8.136 7.732 0.404 RESID 59 (L): N 117.344 117.344 118.722 -1.378 RESID 59 (L): HA 4.201 4.201 4.118 0.083 RESID 59 (L): C 178.953 178.953 179.033 -0.080 RESID 59 (L): CA 56.973 56.973 57.068 -0.095 RESID 59 (L): CB 42.976 42.976 41.975 1.001 RESID 59 (L): H 7.513 7.513 7.772 -0.259 RESID 60 (R): N 117.779 117.779 118.759 -0.980 RESID 60 (R): HA 3.957 3.957 3.983 -0.026 RESID 60 (R): C 177.342 177.342 177.116 0.226 RESID 60 (R): CA 57.901 57.901 57.604 0.297 RESID 60 (R): CB 31.153 31.153 30.852 0.300 RESID 60 (R): H 8.072 8.072 7.866 0.206 RESID 61 (Y): N 119.056 119.056 116.441 2.615 RESID 61 (Y): HA 4.744 4.744 4.751 -0.007 RESID 61 (Y): C 175.214 175.214 174.873 0.341 RESID 61 (Y): CA 56.294 56.294 55.441 0.853 RESID 61 (Y): CB 37.024 37.024 37.455 -0.431 RESID 61 (Y): H 8.050 8.050 7.961 0.089 RESID 62 (R): N 119.956 119.956 123.780 -3.824 RESID 62 (R): HA 4.058 4.058 4.019 0.039 RESID 62 (R): C 178.183 178.183 177.529 0.654 RESID 62 (R): CA 59.025 59.025 60.787 -1.762 RESID 62 (R): CB 30.139 30.139 30.547 -0.408 RESID 62 (R): H 7.419 7.419 8.600 -1.181 RESID 63 (R): HA 4.222 4.222 4.151 0.071 RESID 63 (R): C 177.387 177.387 177.884 -0.497 RESID 63 (R): CA 57.730 57.730 59.393 -1.663 RESID 63 (R): CB 29.179 29.179 29.309 -0.130 RESID 64 (A): N 122.003 122.003 121.789 0.214 RESID 64 (A): HA 4.100 4.100 4.200 -0.101 RESID 64 (A): C 179.975 179.975 179.684 0.291 RESID 64 (A): CA 54.579 54.579 54.770 -0.191 RESID 64 (A): CB 18.636 18.636 18.220 0.416 RESID 64 (A): H 7.868 7.868 7.935 -0.067 RESID 65 (F): N 115.858 115.858 119.930 -4.072 RESID 65 (F): HA 4.800 4.800 4.555 0.245 RESID 65 (F): C 177.376 177.376 177.976 -0.600 RESID 65 (F): CA 58.222 58.222 61.502 -3.280 RESID 65 (F): CB 38.877 38.877 39.444 -0.567 RESID 65 (F): H 8.579 8.579 8.661 -0.082 RESID 66 (S): N 116.942 116.942 115.321 1.621 RESID 66 (S): HA 4.223 4.223 4.186 0.037 RESID 66 (S): C 176.472 176.472 176.618 -0.146 RESID 66 (S): CA 61.764 61.764 61.771 -0.007 RESID 66 (S): CB 63.012 63.012 62.519 0.493 RESID 66 (S): H 8.232 8.232 8.753 -0.521 RESID 67 (D): N 121.623 121.623 122.676 -1.053 RESID 67 (D): HA 4.487 4.487 4.456 0.031 RESID 67 (D): C 178.404 178.404 178.364 0.040 RESID 67 (D): CA 56.827 56.827 56.990 -0.163 RESID 67 (D): CB 40.176 40.176 41.206 -1.030 RESID 67 (D): H 8.476 8.476 7.725 0.751 RESID 68 (L): N 121.200 121.200 119.644 1.556 RESID 68 (L): HA 4.104 4.104 3.963 0.141 RESID 68 (L): C 179.046 179.046 179.015 0.031 RESID 68 (L): CA 57.972 57.972 57.293 0.679 RESID 68 (L): CB 42.555 42.555 42.069 0.485 RESID 68 (L): H 7.889 7.889 8.616 -0.727 RESID 69 (T): N 110.282 110.282 110.709 -0.427 RESID 69 (T): HA 4.086 4.086 3.523 0.563 RESID 69 (T): C 177.457 177.457 176.050 1.407 RESID 69 (T): CA 65.839 65.839 65.696 0.143 RESID 69 (T): CB 68.442 68.442 67.957 0.485 RESID 69 (T): H 8.493 8.493 8.122 0.371 RESID 70 (S): N 116.582 116.582 115.860 0.722 RESID 70 (S): HA 4.330 4.330 4.233 0.097 RESID 70 (S): C 175.607 175.607 176.923 -1.316 RESID 70 (S): CA 60.676 60.676 60.626 0.050 RESID 70 (S): CB 63.301 63.301 62.844 0.457 RESID 70 (S): H 7.754 7.754 7.475 0.279 RESID 71 (Q): N 119.129 119.129 121.648 -2.519 RESID 71 (Q): HA 4.108 4.108 4.107 0.001 RESID 71 (Q): C 176.338 176.338 177.130 -0.792 RESID 71 (Q): CA 57.407 57.407 57.940 -0.533 RESID 71 (Q): CB 29.533 29.533 28.671 0.862 RESID 71 (Q): H 7.754 7.754 7.373 0.381 RESID 72 (L): N 118.804 118.804 118.642 0.162 RESID 72 (L): HA 4.312 4.312 4.309 0.003 RESID 72 (L): C 174.285 174.285 175.604 -1.319 RESID 72 (L): CA 55.437 55.437 53.363 2.074 RESID 72 (L): CB 43.888 43.888 42.153 1.735 RESID 72 (L): H 7.577 7.577 7.149 0.428 RESID 73 (H): HA 4.644 4.644 4.381 0.263 RESID 73 (H): C 174.452 174.452 175.316 -0.864 RESID 73 (H): CA 54.964 54.964 56.990 -2.026 RESID 73 (H): CB 28.747 28.747 29.757 -1.010 RESID 74 (I): N 122.470 122.470 129.649 -7.179 RESID 74 (I): HA 4.207 4.207 4.081 0.126 RESID 74 (I): CA 61.962 61.962 61.464 0.498 RESID 74 (I): CB 38.952 38.952 38.186 0.766 RESID 74 (I): H 8.767 8.767 8.555 0.212 RESID 75 (T): N 120.535 120.535 125.297 -4.762 RESID 75 (T): HA 4.325 4.325 4.554 -0.229 RESID 75 (T): H 7.953 7.953 7.964 -0.011 RESID 77 (G): CA 44.791 44.791 45.190 -0.399 RESID 78 (T): N 130.040 130.040 114.676 15.364 RESID 78 (T): HA 4.147 4.147 4.503 -0.356 RESID 78 (T): H 8.795 8.795 7.937 0.858 RESID 79 (A): HA 4.827 4.827 4.434 0.393 RESID 79 (A): C 177.644 177.644 176.522 1.122 RESID 79 (A): CA 51.117 51.117 51.328 -0.211 RESID 79 (A): CB 21.518 21.518 20.448 1.070 RESID 80 (Y): N 121.374 121.374 120.446 0.928 RESID 80 (Y): HA 4.648 4.648 3.284 1.364 RESID 80 (Y): C 176.560 176.560 176.835 -0.275 RESID 80 (Y): CA 60.846 60.846 60.777 0.069 RESID 80 (Y): CB 38.165 38.165 38.297 -0.132 RESID 80 (Y): H 8.858 8.858 8.225 0.633 RESID 81 (Q): N 115.124 115.124 118.501 -3.377 RESID 81 (Q): HA 3.802 3.802 3.669 0.133 RESID 81 (Q): C 178.330 178.330 177.799 0.531 RESID 81 (Q): CA 59.911 59.911 59.670 0.241 RESID 81 (Q): CB 28.016 28.016 28.085 -0.069 RESID 81 (Q): H 8.532 8.532 8.572 -0.040 RESID 82 (S): N 114.423 114.423 114.825 -0.402 RESID 82 (S): HA 4.253 4.253 4.085 0.168 RESID 82 (S): CA 62.089 62.089 61.273 0.816 RESID 82 (S): CB 63.338 63.338 62.483 0.855 RESID 82 (S): H 7.356 7.356 7.557 -0.201 RESID 83 (F): HA 3.937 3.937 4.056 -0.119 RESID 83 (F): C 175.136 175.136 176.558 -1.422 RESID 83 (F): CA 61.335 61.335 60.992 0.343 RESID 83 (F): CB 39.433 39.433 39.293 0.140 RESID 84 (E): N 119.917 119.917 119.068 0.849 RESID 84 (E): HA 3.331 3.331 3.642 -0.311 RESID 84 (E): C 177.012 177.012 178.760 -1.748 RESID 84 (E): CA 59.146 59.146 59.291 -0.145 RESID 84 (E): CB 30.460 30.460 29.047 1.413 RESID 84 (E): H 8.659 8.659 8.373 0.286 RESID 85 (Q): N 115.027 115.027 116.485 -1.458 RESID 85 (Q): HA 3.888 3.888 4.000 -0.112 RESID 85 (Q): C 178.571 178.571 177.492 1.079 RESID 85 (Q): CA 59.103 59.103 57.963 1.140 RESID 85 (Q): CB 28.586 28.586 28.290 0.296 RESID 85 (Q): H 7.592 7.592 7.724 -0.132 RESID 86 (V): N 118.481 118.481 116.066 2.415 RESID 86 (V): HA 3.644 3.644 3.837 -0.193 RESID 86 (V): C 177.898 177.898 178.086 -0.188 RESID 86 (V): CA 66.100 66.100 64.240 1.859 RESID 86 (V): CB 31.799 31.799 32.232 -0.433 RESID 86 (V): H 7.164 7.164 7.184 -0.020 RESID 87 (V): N 119.825 119.825 117.648 2.177 RESID 87 (V): HA 3.028 3.028 3.585 -0.557 RESID 87 (V): C 177.853 177.853 177.783 0.070 RESID 87 (V): CA 66.394 66.394 65.605 0.789 RESID 87 (V): CB 31.044 31.044 30.876 0.168 RESID 87 (V): H 7.980 7.980 7.654 0.326 RESID 88 (N): N 117.625 117.625 119.153 -1.528 RESID 88 (N): HA 4.283 4.283 4.637 -0.354 RESID 88 (N): C 178.987 178.987 176.782 2.205 RESID 88 (N): CA 55.449 55.449 54.948 0.501 RESID 88 (N): CB 37.329 37.329 38.330 -1.001 RESID 88 (N): H 8.437 8.437 8.298 0.139 RESID 89 (E): N 118.940 118.940 119.606 -0.666 RESID 89 (E): HA 4.001 4.001 4.155 -0.154 RESID 89 (E): C 179.305 179.305 178.686 0.619 RESID 89 (E): CA 59.016 59.016 58.045 0.971 RESID 89 (E): CB 29.120 29.120 29.199 -0.079 RESID 89 (E): H 7.377 7.377 7.967 -0.590 RESID 90 (L): N 120.797 120.797 120.156 0.641 RESID 90 (L): HA 3.821 3.821 3.991 -0.170 RESID 90 (L): C 178.249 178.249 178.388 -0.139 RESID 90 (L): CA 57.491 57.491 57.423 0.068 RESID 90 (L): CB 41.502 41.502 41.648 -0.146 RESID 90 (L): H 7.608 7.608 7.493 0.115 RESID 91 (F): N 113.366 113.366 119.340 -5.974 RESID 91 (F): HA 4.532 4.532 4.067 0.465 RESID 91 (F): C 176.475 176.475 177.803 -1.328 RESID 91 (F): CA 57.504 57.504 61.377 -3.873 RESID 91 (F): CB 39.470 39.470 39.282 0.188 RESID 91 (F): H 7.024 7.024 7.677 -0.653 RESID 92 (R): N 123.994 123.994 120.142 3.852 RESID 92 (R): HA 3.965 3.965 4.167 -0.202 RESID 92 (R): C 177.152 177.152 176.871 0.281 RESID 92 (R): CA 59.743 59.743 57.711 2.032 RESID 92 (R): CB 30.171 30.171 29.909 0.262 RESID 92 (R): H 7.237 7.237 8.110 -0.873 RESID 93 (D): N 116.866 116.866 117.880 -1.014 RESID 93 (D): HA 4.823 4.823 4.602 0.221 RESID 93 (D): C 175.589 175.589 176.569 -0.980 RESID 93 (D): CA 54.068 54.068 53.719 0.349 RESID 93 (D): CB 40.755 40.755 40.898 -0.143 RESID 93 (D): H 8.711 8.711 7.567 1.144 RESID 94 (G): N 108.978 108.978 107.881 1.097 RESID 94 (G): C 172.635 172.635 174.217 -1.582 RESID 94 (G): CA 43.818 43.818 44.844 -1.026 RESID 94 (G): H 7.582 7.582 7.489 0.093 RESID 95 (V): N 120.777 120.777 118.406 2.371 RESID 95 (V): HA 3.545 3.545 3.366 0.179 RESID 95 (V): C 174.452 174.452 174.540 -0.088 RESID 95 (V): CA 62.875 62.875 63.128 -0.253 RESID 95 (V): CB 32.148 32.148 31.402 0.746 RESID 95 (V): H 8.293 8.293 7.183 1.110 RESID 96 (N): N 116.198 116.198 125.108 -8.910 RESID 96 (N): HA 4.070 4.070 4.246 -0.176 RESID 96 (N): C 175.243 175.243 175.131 0.112 RESID 96 (N): CA 51.784 51.784 50.918 0.866 RESID 96 (N): CB 39.849 39.849 39.542 0.307 RESID 96 (N): H 6.401 6.401 7.650 -1.249 RESID 97 (W): N 118.776 118.776 119.708 -0.932 RESID 97 (W): HA 4.588 4.588 4.529 0.059 RESID 97 (W): C 178.207 178.207 178.704 -0.497 RESID 97 (W): CA 61.083 61.083 60.069 1.014 RESID 97 (W): CB 30.676 30.676 29.535 1.141 RESID 97 (W): H 8.530 8.530 8.737 -0.207 RESID 98 (G): N 106.573 106.573 108.532 -1.959 RESID 98 (G): C 177.485 177.485 176.233 1.252 RESID 98 (G): CA 47.505 47.505 46.873 0.632 RESID 98 (G): H 8.634 8.634 8.772 -0.138 RESID 99 (R): N 121.627 121.627 122.320 -0.693 RESID 99 (R): HA 3.999 3.999 4.100 -0.101 RESID 99 (R): C 177.693 177.693 178.671 -0.978 RESID 99 (R): CA 58.487 58.487 57.770 0.717 RESID 99 (R): CB 31.363 31.363 29.504 1.859 RESID 99 (R): H 8.214 8.214 8.152 0.062 RESID 100 (I): N 121.379 121.379 120.648 0.731 RESID 100 (I): HA 3.986 3.986 3.888 0.098 RESID 100 (I): C 178.143 178.143 177.878 0.265 RESID 100 (I): CA 67.148 67.148 65.290 1.858 RESID 100 (I): CB 37.099 37.099 37.716 -0.617 RESID 100 (I): H 7.810 7.810 7.385 0.425 RESID 101 (V): N 121.444 121.444 120.250 1.194 RESID 101 (V): HA 3.458 3.458 3.494 -0.036 RESID 101 (V): C 177.752 177.752 178.107 -0.355 RESID 101 (V): CA 68.165 68.165 66.933 1.232 RESID 101 (V): CB 31.423 31.423 31.368 0.055 RESID 101 (V): H 8.378 8.378 7.814 0.564 RESID 102 (A): N 121.864 121.864 122.422 -0.558 RESID 102 (A): HA 3.174 3.174 3.328 -0.154 RESID 102 (A): C 178.223 178.223 178.566 -0.343 RESID 102 (A): CA 55.256 55.256 54.506 0.750 RESID 102 (A): CB 18.631 18.631 17.428 1.203 RESID 102 (A): H 7.693 7.693 7.889 -0.196 RESID 103 (F): N 119.560 119.560 119.281 0.279 RESID 103 (F): HA 3.986 3.986 3.993 -0.007 RESID 103 (F): C 176.264 176.264 177.339 -1.075 RESID 103 (F): CA 60.811 60.811 61.519 -0.708 RESID 103 (F): CB 38.585 38.585 39.126 -0.541 RESID 103 (F): H 8.096 8.096 7.935 0.161 RESID 104 (F): N 120.694 120.694 116.583 4.111 RESID 104 (F): HA 3.347 3.347 4.248 -0.901 RESID 104 (F): C 177.604 177.604 177.826 -0.222 RESID 104 (F): CA 62.995 62.995 60.529 2.466 RESID 104 (F): CB 36.626 36.626 38.692 -2.066 RESID 104 (F): H 8.087 8.087 8.224 -0.137 RESID 105 (S): N 114.775 114.775 116.527 -1.752 RESID 105 (S): HA 4.444 4.444 4.400 0.044 RESID 105 (S): C 177.605 177.605 176.705 0.900 RESID 105 (S): CA 63.767 63.767 62.279 1.488 RESID 105 (S): CB 63.409 63.409 63.033 0.376 RESID 105 (S): H 8.514 8.514 8.503 0.011 RESID 106 (F): N 124.632 124.632 121.507 3.125 RESID 106 (F): HA 4.071 4.071 4.336 -0.265 RESID 106 (F): C 176.639 176.639 178.361 -1.722 RESID 106 (F): CA 60.185 60.185 59.547 0.638 RESID 106 (F): CB 38.639 38.639 37.840 0.799 RESID 106 (F): H 9.146 9.146 8.440 0.706 RESID 107 (G): N 106.495 106.495 106.896 -0.401 RESID 107 (G): C 176.647 176.647 176.812 -0.165 RESID 107 (G): CA 47.998 47.998 47.102 0.896 RESID 107 (G): H 8.063 8.063 7.909 0.154 RESID 108 (G): N 107.786 107.786 109.226 -1.440 RESID 108 (G): C 174.589 174.589 174.716 -0.127 RESID 108 (G): CA 47.931 47.931 46.392 1.539 RESID 108 (G): H 8.900 8.900 7.984 0.916 RESID 109 (A): N 124.959 124.959 123.419 1.540 RESID 109 (A): HA 4.216 4.216 4.389 -0.173 RESID 109 (A): C 181.113 181.113 178.952 2.161 RESID 109 (A): CA 55.098 55.098 54.087 1.011 RESID 109 (A): CB 18.418 18.418 19.590 -1.172 RESID 109 (A): H 8.343 8.343 7.717 0.626 RESID 110 (L): N 119.336 119.336 119.973 -0.637 RESID 110 (L): HA 4.017 4.017 3.935 0.082 RESID 110 (L): C 180.100 180.100 179.189 0.911 RESID 110 (L): CA 57.400 57.400 58.307 -0.907 RESID 110 (L): CB 42.562 42.562 41.810 0.752 RESID 110 (L): H 8.296 8.296 8.639 -0.343 RESID 111 (C): N 119.466 119.466 116.225 3.241 RESID 111 (C): HA 3.818 3.818 4.215 -0.397 RESID 111 (C): C 175.954 175.954 176.947 -0.993 RESID 111 (C): CA 64.665 64.665 61.948 2.717 RESID 111 (C): CB 26.724 26.724 26.516 0.208 RESID 111 (C): H 8.207 8.207 8.750 -0.543 RESID 112 (V): N 119.086 119.086 122.508 -3.422 RESID 112 (V): HA 3.379 3.379 3.804 -0.425 RESID 112 (V): C 177.356 177.356 177.570 -0.214 RESID 112 (V): CA 67.316 67.316 66.671 0.645 RESID 112 (V): CB 31.944 31.944 32.071 -0.127 RESID 112 (V): H 8.110 8.110 7.280 0.830 RESID 113 (E): N 119.448 119.448 119.673 -0.225 RESID 113 (E): HA 4.094 4.094 3.989 0.105 RESID 113 (E): C 178.264 178.264 179.224 -0.960 RESID 113 (E): CA 59.336 59.336 59.697 -0.361 RESID 113 (E): CB 29.326 29.326 29.085 0.240 RESID 113 (E): H 8.190 8.190 8.642 -0.452 RESID 114 (S): N 113.847 113.847 115.253 -1.406 RESID 114 (S): HA 3.886 3.886 4.199 -0.313 RESID 114 (S): C 175.485 175.485 176.273 -0.788 RESID 114 (S): CA 63.249 63.249 61.556 1.693 RESID 114 (S): CB 62.229 62.229 62.952 -0.723 RESID 114 (S): H 7.757 7.757 8.083 -0.326 RESID 115 (V): N 121.093 121.093 123.483 -2.390 RESID 115 (V): HA 3.201 3.201 3.522 -0.321 RESID 115 (V): C 179.471 179.471 178.149 1.322 RESID 115 (V): CA 66.746 66.746 66.073 0.673 RESID 115 (V): CB 31.412 31.412 31.212 0.200 RESID 115 (V): H 7.423 7.423 7.162 0.261 RESID 116 (D): N 123.023 123.023 121.418 1.605 RESID 116 (D): HA 4.398 4.398 4.413 -0.015 RESID 116 (D): C 178.029 178.029 177.117 0.912 RESID 116 (D): CA 57.471 57.471 56.734 0.737 RESID 116 (D): CB 41.004 41.004 41.038 -0.034 RESID 116 (D): H 8.365 8.365 8.079 0.286 RESID 117 (K): N 116.212 116.212 117.724 -1.512 RESID 117 (K): HA 4.384 4.384 4.266 0.118 RESID 117 (K): C 175.049 175.049 175.534 -0.485 RESID 117 (K): CA 55.685 55.685 56.111 -0.426 RESID 117 (K): CB 32.317 32.317 32.215 0.102 RESID 117 (K): H 7.698 7.698 7.410 0.288 RESID 118 (E): N 114.271 114.271 117.071 -2.800 RESID 118 (E): HA 3.973 3.973 3.883 0.090 RESID 118 (E): C 176.065 176.065 175.914 0.151 RESID 118 (E): CA 57.766 57.766 57.824 -0.058 RESID 118 (E): CB 26.540 26.540 28.573 -2.033 RESID 118 (E): H 7.959 7.959 8.182 -0.223 RESID 119 (M): N 119.260 119.260 118.586 0.674 RESID 119 (M): HA 4.822 4.822 4.572 0.250 RESID 119 (M): C 176.817 176.817 176.221 0.596 RESID 119 (M): CA 53.675 53.675 54.373 -0.698 RESID 119 (M): CB 31.867 31.867 30.897 0.970 RESID 119 (M): H 8.542 8.542 8.336 0.206 RESID 120 (Q): N 119.766 119.766 120.353 -0.587 RESID 120 (Q): HA 3.489 3.489 3.800 -0.311 RESID 120 (Q): C 177.471 177.471 177.041 0.430 RESID 120 (Q): CA 60.166 60.166 58.237 1.929 RESID 120 (Q): CB 27.667 27.667 28.469 -0.802 RESID 120 (Q): H 8.796 8.796 7.830 0.966 RESID 121 (V): N 117.292 117.292 112.042 5.250 RESID 121 (V): HA 4.056 4.056 3.960 0.096 RESID 121 (V): C 175.676 175.676 175.933 -0.257 RESID 121 (V): CA 63.612 63.612 63.118 0.493 RESID 121 (V): CB 31.494 31.494 31.688 -0.194 RESID 121 (V): H 7.959 7.959 7.760 0.199 RESID 122 (L): N 117.436 117.436 119.821 -2.385 RESID 122 (L): HA 3.872 3.872 4.077 -0.205 RESID 122 (L): C 177.962 177.962 178.459 -0.497 RESID 122 (L): CA 55.528 55.528 57.090 -1.562 RESID 122 (L): CB 41.369 41.369 41.869 -0.500 RESID 122 (L): H 7.887 7.887 7.591 0.296 RESID 123 (V): N 120.028 120.028 119.971 0.057 RESID 123 (V): HA 3.379 3.379 3.560 -0.181 RESID 123 (V): C 177.040 177.040 177.011 0.029 RESID 123 (V): CA 67.817 67.817 65.710 2.107 RESID 123 (V): CB 30.889 30.889 30.788 0.101 RESID 123 (V): H 7.444 7.444 7.239 0.205 RESID 124 (S): N 111.168 111.168 114.224 -3.056 RESID 124 (S): HA 3.979 3.979 4.309 -0.330 RESID 124 (S): C 177.070 177.070 176.624 0.446 RESID 124 (S): CA 61.254 61.254 61.520 -0.266 RESID 124 (S): CB 62.403 62.403 62.818 -0.415 RESID 124 (S): H 8.394 8.394 8.222 0.172 RESID 125 (R): N 123.526 123.526 122.269 1.257 RESID 125 (R): HA 3.710 3.710 3.643 0.067 RESID 125 (R): C 175.751 175.751 177.786 -2.035 RESID 125 (R): CA 58.738 58.738 58.175 0.563 RESID 125 (R): CB 29.845 29.845 29.222 0.623 RESID 125 (R): H 6.696 6.696 7.173 -0.477 RESID 126 (I): N 118.795 118.795 120.190 -1.395 RESID 126 (I): HA 2.855 2.855 3.188 -0.333 RESID 126 (I): C 177.974 177.974 177.332 0.642 RESID 126 (I): CA 64.959 64.959 65.016 -0.057 RESID 126 (I): CB 37.666 37.666 37.420 0.246 RESID 126 (I): H 8.124 8.124 7.908 0.216 RESID 127 (A): N 119.674 119.674 121.255 -1.581 RESID 127 (A): HA 3.902 3.902 3.866 0.036 RESID 127 (A): C 179.395 179.395 179.218 0.177 RESID 127 (A): CA 55.287 55.287 55.025 0.262 RESID 127 (A): CB 18.520 18.520 18.043 0.477 RESID 127 (A): H 7.711 7.711 7.532 0.179 RESID 128 (A): N 120.850 120.850 121.826 -0.976 RESID 128 (A): HA 4.173 4.173 4.070 0.103 RESID 128 (A): C 181.038 181.038 179.516 1.522 RESID 128 (A): CA 55.261 55.261 54.902 0.359 RESID 128 (A): CB 17.822 17.822 18.136 -0.314 RESID 128 (A): H 7.356 7.356 7.628 -0.272 RESID 129 (W): N 121.648 121.648 118.528 3.120 RESID 129 (W): C 179.558 179.558 179.134 0.424 RESID 129 (W): CA 57.788 57.788 59.494 -1.706 RESID 129 (W): CB 28.918 28.918 28.379 0.539 RESID 129 (W): H 9.087 9.087 8.164 0.923 RESID 130 (M): N 117.535 117.535 118.264 -0.729 RESID 130 (M): HA 4.345 4.345 4.556 -0.211 RESID 130 (M): C 178.170 178.170 178.731 -0.561 RESID 130 (M): CA 60.179 60.179 59.718 0.461 RESID 130 (M): CB 34.928 34.928 32.203 2.725 RESID 130 (M): H 9.031 9.031 8.460 0.571 RESID 131 (A): N 120.973 120.973 122.273 -1.300 RESID 131 (A): HA 4.100 4.100 4.176 -0.076 RESID 131 (A): C 176.249 176.249 179.702 -3.453 RESID 131 (A): CA 56.176 56.176 55.369 0.807 RESID 131 (A): CB 17.634 17.634 18.202 -0.568 RESID 131 (A): H 8.274 8.274 8.303 -0.029 RESID 132 (T): N 117.211 117.211 117.405 -0.194 RESID 132 (T): HA 3.959 3.959 4.021 -0.062 RESID 132 (T): C 175.035 175.035 176.353 -1.318 RESID 132 (T): CA 67.312 67.312 67.546 -0.234 RESID 132 (T): CB 69.177 69.177 68.656 0.521 RESID 132 (T): H 8.648 8.648 8.309 0.339 RESID 133 (Y): N 123.705 123.705 124.188 -0.483 RESID 133 (Y): HA 4.018 4.018 4.485 -0.467 RESID 133 (Y): C 179.551 179.551 178.018 1.533 RESID 133 (Y): CA 63.577 63.577 61.967 1.610 RESID 133 (Y): CB 39.312 39.312 38.705 0.607 RESID 133 (Y): H 8.964 8.964 8.579 0.385 RESID 134 (L): N 119.671 119.671 120.539 -0.868 RESID 134 (L): HA 3.832 3.832 3.922 -0.090 RESID 134 (L): C 178.321 178.321 178.538 -0.217 RESID 134 (L): CA 59.586 59.586 58.358 1.228 RESID 134 (L): CB 42.898 42.898 41.939 0.959 RESID 134 (L): H 8.853 8.853 8.753 0.100 RESID 135 (N): N 117.661 117.661 117.149 0.512 RESID 135 (N): HA 4.353 4.353 4.596 -0.243 RESID 135 (N): C 176.407 176.407 177.019 -0.612 RESID 135 (N): CA 56.883 56.883 55.697 1.186 RESID 135 (N): CB 39.219 39.219 38.531 0.688 RESID 135 (N): H 8.455 8.455 8.435 0.020 RESID 136 (D): N 115.939 115.939 118.105 -2.166 RESID 136 (D): HA 4.335 4.335 4.570 -0.235 RESID 136 (D): C 177.798 177.798 177.448 0.350 RESID 136 (D): CA 56.501 56.501 56.880 -0.379 RESID 136 (D): CB 40.861 40.861 41.791 -0.930 RESID 136 (D): H 8.580 8.580 8.401 0.179 RESID 137 (H): N 112.071 112.071 118.146 -6.075 RESID 137 (H): HA 4.552 4.552 4.264 0.288 RESID 137 (H): C 175.780 175.780 176.474 -0.694 RESID 137 (H): CA 56.529 56.529 58.347 -1.818 RESID 137 (H): CB 30.890 30.890 30.357 0.533 RESID 137 (H): H 8.202 8.202 7.780 0.422 RESID 138 (L): N 117.363 117.363 119.998 -2.635 RESID 138 (L): HA 4.550 4.550 4.361 0.189 RESID 138 (L): C 176.369 176.369 178.046 -1.677 RESID 138 (L): CA 55.696 55.696 56.379 -0.683 RESID 138 (L): CB 43.465 43.465 42.278 1.187 RESID 138 (L): H 7.306 7.306 7.994 -0.688 RESID 139 (E): N 121.917 121.917 120.472 1.445 RESID 139 (E): HA 4.351 4.351 4.093 0.258 RESID 139 (E): C 173.816 173.816 175.714 -1.898 RESID 139 (E): CA 60.529 60.529 61.531 -1.002 RESID 139 (E): CB 27.774 27.774 27.394 0.380 RESID 139 (E): H 8.706 8.706 8.456 0.250 RESID 140 (P): HA 4.234 4.234 4.190 0.044 RESID 140 (P): C 179.159 179.159 178.744 0.415 RESID 140 (P): CA 66.582 66.582 65.674 0.908 RESID 140 (P): CB 30.747 30.747 31.473 -0.726 RESID 141 (W): N 118.367 118.367 119.323 -0.956 RESID 141 (W): HA 3.855 3.855 4.422 -0.567 RESID 141 (W): C 179.411 179.411 177.676 1.735 RESID 141 (W): CA 62.205 62.205 60.847 1.358 RESID 141 (W): CB 28.928 28.928 30.076 -1.148 RESID 141 (W): H 7.195 7.195 7.784 -0.589 RESID 142 (I): N 122.553 122.553 120.277 2.276 RESID 142 (I): HA 2.891 2.891 3.233 -0.342 RESID 142 (I): C 178.924 178.924 178.045 0.879 RESID 142 (I): CA 66.241 66.241 65.475 0.766 RESID 142 (I): CB 38.314 38.314 37.488 0.826 RESID 142 (I): H 8.511 8.511 7.812 0.699 RESID 143 (Q): N 116.777 116.777 117.904 -1.127 RESID 143 (Q): HA 3.920 3.920 3.923 -0.003 RESID 143 (Q): C 179.455 179.455 178.509 0.946 RESID 143 (Q): CA 58.567 58.567 58.752 -0.184 RESID 143 (Q): CB 28.068 28.068 28.151 -0.083 RESID 143 (Q): H 8.514 8.514 8.431 0.083 RESID 144 (E): N 119.467 119.467 119.163 0.304 RESID 144 (E): HA 4.084 4.084 4.019 0.065 RESID 144 (E): C 176.785 176.785 177.498 -0.713 RESID 144 (E): CA 57.902 57.902 58.522 -0.620 RESID 144 (E): CB 29.915 29.915 29.257 0.658 RESID 144 (E): H 7.646 7.646 7.795 -0.149 RESID 145 (N): N 116.904 116.904 115.980 0.924 RESID 145 (N): HA 4.454 4.454 4.626 -0.172 RESID 145 (N): C 173.890 173.890 175.042 -1.152 RESID 145 (N): CA 53.652 53.652 52.973 0.679 RESID 145 (N): CB 38.204 38.204 38.912 -0.708 RESID 145 (N): H 7.195 7.195 7.410 -0.215 RESID 146 (G): N 105.175 105.175 107.020 -1.845 RESID 146 (G): C 175.977 175.977 174.162 1.815 RESID 146 (G): CA 45.723 45.723 44.904 0.820 RESID 146 (G): H 7.438 7.438 8.123 -0.685 RESID 147 (G): N 108.769 108.769 108.086 0.683 RESID 147 (G): C 173.367 173.367 175.161 -1.794 RESID 147 (G): CA 44.532 44.532 44.472 0.060 RESID 147 (G): H 8.580 8.580 7.683 0.897 RESID 148 (W): N 118.433 118.433 122.593 -4.160 RESID 148 (W): HA 4.431 4.431 4.594 -0.163 RESID 148 (W): C 178.434 178.434 177.494 0.940 RESID 148 (W): CA 60.558 60.558 60.133 0.425 RESID 148 (W): CB 29.872 29.872 29.507 0.365 RESID 148 (W): H 8.715 8.715 8.659 0.056 RESID 149 (D): N 118.214 118.214 118.054 0.160 RESID 149 (D): HA 4.446 4.446 4.340 0.106 RESID 149 (D): C 179.629 179.629 178.336 1.293 RESID 149 (D): CA 57.850 57.850 58.000 -0.150 RESID 149 (D): CB 40.379 40.379 40.048 0.331 RESID 149 (D): H 8.897 8.897 8.763 0.134 RESID 150 (T): N 117.183 117.183 116.210 0.973 RESID 150 (T): HA 4.010 4.010 4.001 0.009 RESID 150 (T): C 175.220 175.220 175.751 -0.531 RESID 150 (T): CA 66.376 66.376 66.142 0.234 RESID 150 (T): CB 68.344 68.344 68.660 -0.316 RESID 150 (T): H 7.632 7.632 7.586 0.046 RESID 151 (F): N 122.603 122.603 122.113 0.490 RESID 151 (F): HA 4.423 4.423 3.704 0.719 RESID 151 (F): C 176.703 176.703 177.079 -0.376 RESID 151 (F): CA 61.847 61.847 60.722 1.125 RESID 151 (F): CB 37.952 37.952 38.864 -0.911 RESID 151 (F): H 6.638 6.638 7.180 -0.542 RESID 152 (V): N 117.675 117.675 119.213 -1.538 RESID 152 (V): HA 3.065 3.065 3.363 -0.298 RESID 152 (V): C 178.313 178.313 177.526 0.787 RESID 152 (V): CA 66.780 66.780 66.566 0.214 RESID 152 (V): CB 31.889 31.889 31.705 0.184 RESID 152 (V): H 7.840 7.840 8.684 -0.844 RESID 153 (E): N 120.159 120.159 119.601 0.558 RESID 153 (E): HA 3.925 3.925 3.941 -0.016 RESID 153 (E): C 178.157 178.157 178.980 -0.823 RESID 153 (E): CA 59.292 59.292 59.215 0.077 RESID 153 (E): CB 29.569 29.569 29.509 0.059 RESID 153 (E): H 7.484 7.484 7.586 -0.102 RESID 154 (L): N 117.518 117.518 118.845 -1.327 RESID 154 (L): HA 4.054 4.054 3.802 0.252 RESID 154 (L): C 178.563 178.563 179.009 -0.446 RESID 154 (L): CA 56.844 56.844 57.632 -0.788 RESID 154 (L): CB 43.739 43.739 42.003 1.736 RESID 154 (L): H 7.701 7.701 7.436 0.265 RESID 155 (Y): N 116.466 116.466 112.775 3.691 RESID 155 (Y): HA 4.227 4.227 4.312 -0.085 RESID 155 (Y): C 176.835 176.835 176.220 0.615 RESID 155 (Y): CA 59.639 59.639 58.630 1.009 RESID 155 (Y): CB 38.891 38.891 38.158 0.733 RESID 155 (Y): H 8.210 8.210 7.474 0.736 RESID 156 (G): N 108.677 108.677 107.971 0.706 RESID 156 (G): C 173.893 173.893 174.735 -0.842 RESID 156 (G): CA 45.627 45.627 45.195 0.432 RESID 156 (G): H 8.125 8.125 7.501 0.624 RESID 157 (N): N 118.537 118.537 121.524 -2.987 RESID 157 (N): HA 4.640 4.640 4.520 0.120 RESID 157 (N): C 175.436 175.436 177.742 -2.306 RESID 157 (N): CA 53.482 53.482 55.930 -2.448 RESID 157 (N): CB 38.726 38.726 38.261 0.465 RESID 157 (N): H 8.429 8.429 7.842 0.587 RESID 158 (N): N 119.251 119.251 119.055 0.196 RESID 158 (N): HA 4.634 4.634 4.516 0.118 RESID 158 (N): C 175.574 175.574 177.209 -1.635 RESID 158 (N): CA 53.845 53.845 55.741 -1.896 RESID 158 (N): CB 38.841 38.841 37.992 0.849 RESID 158 (N): H 8.444 8.444 8.601 -0.157 RESID 159 (A): N 123.557 123.557 123.065 0.492 RESID 159 (A): HA 4.185 4.185 3.991 0.194 RESID 159 (A): C 178.451 178.451 178.985 -0.534 RESID 159 (A): CA 53.732 53.732 54.787 -1.055 RESID 159 (A): CB 18.793 18.793 17.989 0.804 RESID 159 (A): H 8.216 8.216 7.566 0.650 RESID 160 (A): N 121.918 121.918 120.242 1.676 RESID 160 (A): HA 4.236 4.236 4.098 0.138 RESID 160 (A): C 178.493 178.493 178.692 -0.199 RESID 160 (A): CA 53.131 53.131 54.509 -1.378 RESID 160 (A): CB 18.623 18.623 18.479 0.144 RESID 160 (A): H 8.159 8.159 7.614 0.545 RESID 161 (A): N 122.552 122.552 119.703 2.849 RESID 161 (A): HA 4.160 4.160 4.275 -0.115 RESID 161 (A): C 178.993 178.993 179.658 -0.665 RESID 161 (A): CA 53.807 53.807 53.997 -0.190 RESID 161 (A): CB 18.845 18.845 19.317 -0.472 RESID 161 (A): H 8.054 8.054 7.566 0.488 RESID 162 (E): N 118.709 118.709 119.638 -0.929 RESID 162 (E): HA 4.175 4.175 4.010 0.165 RESID 162 (E): C 177.630 177.630 179.137 -1.507 RESID 162 (E): CA 57.788 57.788 59.405 -1.617 RESID 162 (E): CB 29.767 29.767 29.821 -0.054 RESID 162 (E): H 8.330 8.330 7.897 0.433 RESID 163 (S): N 115.336 115.336 114.612 0.724 RESID 163 (S): HA 4.378 4.378 4.165 0.213 RESID 163 (S): C 175.241 175.241 176.546 -1.305 RESID 163 (S): CA 59.419 59.419 61.415 -1.996 RESID 163 (S): CB 63.456 63.456 63.337 0.119 RESID 163 (S): H 8.122 8.122 8.703 -0.581 RESID 164 (R): N 121.905 121.905 122.255 -0.350 RESID 164 (R): HA 4.328 4.328 4.075 0.253 RESID 164 (R): C 176.812 176.812 177.970 -1.158 RESID 164 (R): CA 56.772 56.772 58.508 -1.736 RESID 164 (R): CB 30.508 30.508 29.563 0.945 RESID 164 (R): H 8.054 8.054 7.901 0.153 RESID 165 (K): N 121.165 121.165 118.729 2.436 RESID 165 (K): HA 4.247 4.247 4.101 0.146 RESID 165 (K): C 177.580 177.580 178.562 -0.982 RESID 165 (K): CA 57.272 57.272 58.904 -1.632 RESID 165 (K): CB 32.845 32.845 32.191 0.654 RESID 165 (K): H 8.111 8.111 7.498 0.613 RESID 166 (G): N 109.466 109.466 106.379 3.087 RESID 166 (G): C 174.696 174.696 175.812 -1.116 RESID 166 (G): CA 45.691 45.691 46.064 -0.373 RESID 166 (G): H 8.444 8.444 7.787 0.657 RESID 167 (Q): N 119.704 119.704 121.316 -1.612 RESID 167 (Q): HA 4.342 4.342 4.162 0.180 RESID 167 (Q): C 176.093 176.093 177.987 -1.894 RESID 167 (Q): CA 56.161 56.161 58.450 -2.288 RESID 167 (Q): CB 29.403 29.403 28.650 0.753 RESID 167 (Q): H 8.143 8.143 7.647 0.496 RESID 168 (E): N 121.765 121.765 118.213 3.552 RESID 168 (E): HA 4.224 4.224 4.158 0.066 RESID 168 (E): C 176.750 176.750 178.121 -1.371 RESID 168 (E): CA 57.344 57.344 57.455 -0.111 RESID 168 (E): CB 29.990 29.990 28.793 1.197 RESID 168 (E): H 8.526 8.526 7.792 0.734 RESID 169 (R): N 121.114 121.114 120.374 0.740 RESID 169 (R): HA 4.291 4.291 4.256 0.035 RESID 169 (R): C 177.587 177.587 178.357 -0.770 RESID 169 (R): CA 56.338 56.338 57.726 -1.388 RESID 169 (R): CB 30.516 30.516 29.964 0.552 RESID 169 (R): H 8.284 8.284 7.330 0.954 RESID 170 (L): N 122.853 122.853 116.759 6.094 RESID 170 (L): HA 4.399 4.399 4.117 0.282 RESID 170 (L): C 177.364 177.364 177.518 -0.154 RESID 170 (L): CA 55.290 55.290 56.872 -1.582 RESID 170 (L): CB 42.424 42.424 41.561 0.863 RESID 170 (L): H 8.181 8.181 7.372 0.809 RESID 171 (E): N 120.823 120.823 118.262 2.561 RESID 171 (E): C 176.255 176.255 176.969 -0.714 RESID 171 (E): CA 56.725 56.725 57.153 -0.428 RESID 171 (E): CB 30.289 30.289 29.777 0.512 RESID 171 (E): H 8.352 8.352 7.460 0.892 N HA C CA CB H RESID 3 (Q): ----- 0.171 1.329 -1.732 0.610 ----- RESID 4 (S): 2.379 -0.055 -0.072 -2.151 0.700 0.244 RESID 5 (N): 1.791 0.157 -0.034 -0.187 0.390 0.031 RESID 6 (R): -0.672 -0.207 -0.376 0.668 -0.397 0.552 RESID 7 (E): -2.321 -0.145 0.014 -0.075 0.373 0.033 RESID 8 (L): 2.106 -0.196 -0.022 1.064 0.245 0.199 RESID 9 (V): 0.658 -0.291 -0.423 2.449 0.332 0.460 RESID 10 (V): -3.846 -0.370 1.085 -0.521 0.614 -0.387 RESID 11 (D): 1.382 -0.120 -1.457 1.363 2.459 0.113 RESID 12 (F): -0.373 -0.369 1.140 2.484 0.637 1.054 RESID 13 (L): -3.148 0.095 0.479 0.525 0.376 0.079 RESID 14 (S): -0.852 0.223 0.457 0.817 -0.154 0.125 RESID 15 (Y): 2.490 0.072 0.689 -0.841 -0.262 0.538 RESID 16 (K): 0.699 -0.098 1.564 -1.099 -2.102 1.132 RESID 17 (L): -1.548 -0.066 1.309 0.265 -0.763 0.017 RESID 18 (S): 2.956 0.256 2.259 0.659 -0.447 -0.072 RESID 19 (Q): 1.863 0.003 -0.215 0.400 0.305 0.400 RESID 20 (K): -0.151 0.188 -0.542 -1.669 0.285 -0.266 RESID 21 (G): -0.055 ----- -0.244 0.026 ----- 0.107 RESID 22 (Y): 0.072 0.155 0.104 -0.488 -0.178 -0.270 RESID 23 (S): -0.131 0.127 -0.316 0.386 1.077 0.026 RESID 24 (W): -2.573 -0.239 0.625 0.711 0.915 -0.274 RESID 25 (S): -1.327 0.129 -0.106 -1.350 0.113 0.579 RESID 26 (Q): 2.253 -0.273 -0.130 0.852 0.271 0.429 RESID 27 (F): -1.834 0.149 -0.845 -1.284 0.219 -0.011 RESID 28 (S): -0.062 -0.115 0.171 1.171 -0.540 -0.017 RESID 29 (D): -0.827 -0.012 0.438 -0.740 0.496 -0.155 RESID 30 (V): -4.500 -0.117 -1.234 -1.194 -0.429 0.244 RESID 31 (E): 5.173 0.182 -2.376 -2.584 0.808 -0.261 RESID 32 (E): 1.739 0.052 -0.191 -1.283 0.617 -0.191 RESID 33 (N): 0.245 -0.080 0.831 1.024 -0.084 0.303 RESID 34 (R): -3.222 -0.010 -0.173 0.290 1.602 -0.345 RESID 35 (T): -2.450 -0.112 -0.196 0.626 1.204 0.068 RESID 36 (E): -4.635 0.031 -0.381 0.116 1.337 -0.087 RESID 37 (A): -4.478 0.245 -0.666 -0.101 -0.131 0.119 RESID 38 (P): ----- -0.091 0.758 1.190 -0.354 ----- RESID 39 (E): 1.973 0.053 -0.175 0.142 1.314 0.035 RESID 40 (G): -5.539 ----- -0.039 0.806 ----- -0.367 RESID 41 (T): -5.300 0.516 -0.680 -3.867 0.892 0.445 RESID 42 (E): 1.171 0.368 -1.244 -1.817 0.621 -0.003 RESID 43 (S): 0.913 0.472 -0.725 -2.393 0.768 0.032 RESID 44 (E): 2.247 -0.092 -0.005 0.589 0.082 0.557 RESID 45 (A): -1.527 0.015 1.442 0.371 -0.145 0.752 RESID 46 (V): -0.485 -0.087 -0.077 0.942 0.764 0.041 RESID 47 (K): -1.832 0.019 0.365 -0.133 0.541 -0.793 RESID 48 (Q): -2.545 -0.260 -0.238 0.261 -0.450 0.715 RESID 49 (A): -3.233 0.329 0.238 -0.113 0.415 -0.059 RESID 50 (L): 2.453 0.186 0.258 1.673 2.532 -0.039 RESID 51 (R): -1.634 -0.497 -0.277 1.076 0.772 0.321 RESID 52 (E): -1.902 -0.045 1.413 0.788 0.113 0.086 RESID 53 (A): 0.249 1.022 2.544 0.354 1.545 0.750 RESID 54 (G): 3.202 ----- -0.539 0.101 ----- 0.490 RESID 55 (D): 1.599 ----- 1.089 0.831 -1.413 0.702 RESID 56 (E): -0.239 0.086 -0.196 0.322 0.076 0.104 RESID 57 (F): 1.926 0.099 -0.541 -0.276 0.447 -0.302 RESID 58 (E): -2.308 -0.293 -0.047 0.080 0.151 0.404 RESID 59 (L): -1.378 0.083 -0.080 -0.095 1.001 -0.259 RESID 60 (R): -0.980 -0.026 0.226 0.297 0.300 0.206 RESID 61 (Y): 2.615 -0.007 0.341 0.853 -0.431 0.089 RESID 62 (R): -3.824 0.039 0.654 -1.762 -0.408 -1.181 RESID 63 (R): ----- 0.071 -0.497 -1.663 -0.130 ----- RESID 64 (A): 0.214 -0.101 0.291 -0.191 0.416 -0.067 RESID 65 (F): -4.072 0.245 -0.600 -3.280 -0.567 -0.082 RESID 66 (S): 1.621 0.037 -0.146 -0.007 0.493 -0.521 RESID 67 (D): -1.053 0.031 0.040 -0.163 -1.030 0.751 RESID 68 (L): 1.556 0.141 0.031 0.679 0.485 -0.727 RESID 69 (T): -0.427 0.563 1.407 0.143 0.485 0.371 RESID 70 (S): 0.722 0.097 -1.316 0.050 0.457 0.279 RESID 71 (Q): -2.519 0.001 -0.792 -0.533 0.862 0.381 RESID 72 (L): 0.162 0.003 -1.319 2.074 1.735 0.428 RESID 73 (H): ----- 0.263 -0.864 -2.026 -1.010 ----- RESID 74 (I): -7.179 0.126 ----- 0.498 0.766 0.212 RESID 75 (T): -4.762 -0.229 ----- ----- ----- -0.011 RESID 77 (G): ----- ----- ----- -0.399 ----- ----- RESID 78 (T): 15.364 -0.356 ----- ----- ----- 0.858 RESID 79 (A): ----- 0.393 1.122 -0.211 1.070 ----- RESID 80 (Y): 0.928 1.364 -0.275 0.069 -0.132 0.633 RESID 81 (Q): -3.377 0.133 0.531 0.241 -0.069 -0.040 RESID 82 (S): -0.402 0.168 ----- 0.816 0.855 -0.201 RESID 83 (F): ----- -0.119 -1.422 0.343 0.140 ----- RESID 84 (E): 0.849 -0.311 -1.748 -0.145 1.413 0.286 RESID 85 (Q): -1.458 -0.112 1.079 1.140 0.296 -0.132 RESID 86 (V): 2.415 -0.193 -0.188 1.859 -0.433 -0.020 RESID 87 (V): 2.177 -0.557 0.070 0.789 0.168 0.326 RESID 88 (N): -1.528 -0.354 2.205 0.501 -1.001 0.139 RESID 89 (E): -0.666 -0.154 0.619 0.971 -0.079 -0.590 RESID 90 (L): 0.641 -0.170 -0.139 0.068 -0.146 0.115 RESID 91 (F): -5.974 0.465 -1.328 -3.873 0.188 -0.653 RESID 92 (R): 3.852 -0.202 0.281 2.032 0.262 -0.873 RESID 93 (D): -1.014 0.221 -0.980 0.349 -0.143 1.144 RESID 94 (G): 1.097 ----- -1.582 -1.026 ----- 0.093 RESID 95 (V): 2.371 0.179 -0.088 -0.253 0.746 1.110 RESID 96 (N): -8.910 -0.176 0.112 0.866 0.307 -1.249 RESID 97 (W): -0.932 0.059 -0.497 1.014 1.141 -0.207 RESID 98 (G): -1.959 ----- 1.252 0.632 ----- -0.138 RESID 99 (R): -0.693 -0.101 -0.978 0.717 1.859 0.062 RESID 100 (I): 0.731 0.098 0.265 1.858 -0.617 0.425 RESID 101 (V): 1.194 -0.036 -0.355 1.232 0.055 0.564 RESID 102 (A): -0.558 -0.154 -0.343 0.750 1.203 -0.196 RESID 103 (F): 0.279 -0.007 -1.075 -0.708 -0.541 0.161 RESID 104 (F): 4.111 -0.901 -0.222 2.466 -2.066 -0.137 RESID 105 (S): -1.752 0.044 0.900 1.488 0.376 0.011 RESID 106 (F): 3.125 -0.265 -1.722 0.638 0.799 0.706 RESID 107 (G): -0.401 ----- -0.165 0.896 ----- 0.154 RESID 108 (G): -1.440 ----- -0.127 1.539 ----- 0.916 RESID 109 (A): 1.540 -0.173 2.161 1.011 -1.172 0.626 RESID 110 (L): -0.637 0.082 0.911 -0.907 0.752 -0.343 RESID 111 (C): 3.241 -0.397 -0.993 2.717 0.208 -0.543 RESID 112 (V): -3.422 -0.425 -0.214 0.645 -0.127 0.830 RESID 113 (E): -0.225 0.105 -0.960 -0.361 0.240 -0.452 RESID 114 (S): -1.406 -0.313 -0.788 1.693 -0.723 -0.326 RESID 115 (V): -2.390 -0.321 1.322 0.673 0.200 0.261 RESID 116 (D): 1.605 -0.015 0.912 0.737 -0.034 0.286 RESID 117 (K): -1.512 0.118 -0.485 -0.426 0.102 0.288 RESID 118 (E): -2.800 0.090 0.151 -0.058 -2.033 -0.223 RESID 119 (M): 0.674 0.250 0.596 -0.698 0.970 0.206 RESID 120 (Q): -0.587 -0.311 0.430 1.929 -0.802 0.966 RESID 121 (V): 5.250 0.096 -0.257 0.493 -0.194 0.199 RESID 122 (L): -2.385 -0.205 -0.497 -1.562 -0.500 0.296 RESID 123 (V): 0.057 -0.181 0.029 2.107 0.101 0.205 RESID 124 (S): -3.056 -0.330 0.446 -0.266 -0.415 0.172 RESID 125 (R): 1.257 0.067 -2.035 0.563 0.623 -0.477 RESID 126 (I): -1.395 -0.333 0.642 -0.057 0.246 0.216 RESID 127 (A): -1.581 0.036 0.177 0.262 0.477 0.179 RESID 128 (A): -0.976 0.103 1.522 0.359 -0.314 -0.272 RESID 129 (W): 3.120 ----- 0.424 -1.706 0.539 0.923 RESID 130 (M): -0.729 -0.211 -0.561 0.461 2.725 0.571 RESID 131 (A): -1.300 -0.076 -3.453 0.807 -0.568 -0.029 RESID 132 (T): -0.194 -0.062 -1.318 -0.234 0.521 0.339 RESID 133 (Y): -0.483 -0.467 1.533 1.610 0.607 0.385 RESID 134 (L): -0.868 -0.090 -0.217 1.228 0.959 0.100 RESID 135 (N): 0.512 -0.243 -0.612 1.186 0.688 0.020 RESID 136 (D): -2.166 -0.235 0.350 -0.379 -0.930 0.179 RESID 137 (H): -6.075 0.288 -0.694 -1.818 0.533 0.422 RESID 138 (L): -2.635 0.189 -1.677 -0.683 1.187 -0.688 RESID 139 (E): 1.445 0.258 -1.898 -1.002 0.380 0.250 RESID 140 (P): ----- 0.044 0.415 0.908 -0.726 ----- RESID 141 (W): -0.956 -0.567 1.735 1.358 -1.148 -0.589 RESID 142 (I): 2.276 -0.342 0.879 0.766 0.826 0.699 RESID 143 (Q): -1.127 -0.003 0.946 -0.184 -0.083 0.083 RESID 144 (E): 0.304 0.065 -0.713 -0.620 0.658 -0.149 RESID 145 (N): 0.924 -0.172 -1.152 0.679 -0.708 -0.215 RESID 146 (G): -1.845 ----- 1.815 0.820 ----- -0.685 RESID 147 (G): 0.683 ----- -1.794 0.060 ----- 0.897 RESID 148 (W): -4.160 -0.163 0.940 0.425 0.365 0.056 RESID 149 (D): 0.160 0.106 1.293 -0.150 0.331 0.134 RESID 150 (T): 0.973 0.009 -0.531 0.234 -0.316 0.046 RESID 151 (F): 0.490 0.719 -0.376 1.125 -0.911 -0.542 RESID 152 (V): -1.538 -0.298 0.787 0.214 0.184 -0.844 RESID 153 (E): 0.558 -0.016 -0.823 0.077 0.059 -0.102 RESID 154 (L): -1.327 0.252 -0.446 -0.788 1.736 0.265 RESID 155 (Y): 3.691 -0.085 0.615 1.009 0.733 0.736 RESID 156 (G): 0.706 ----- -0.842 0.432 ----- 0.624 RESID 157 (N): -2.987 0.120 -2.306 -2.448 0.465 0.587 RESID 158 (N): 0.196 0.118 -1.635 -1.896 0.849 -0.157 RESID 159 (A): 0.492 0.194 -0.534 -1.055 0.804 0.650 RESID 160 (A): 1.676 0.138 -0.199 -1.378 0.144 0.545 RESID 161 (A): 2.849 -0.115 -0.665 -0.190 -0.472 0.488 RESID 162 (E): -0.929 0.165 -1.507 -1.617 -0.054 0.433 RESID 163 (S): 0.724 0.213 -1.305 -1.996 0.119 -0.581 RESID 164 (R): -0.350 0.253 -1.158 -1.736 0.945 0.153 RESID 165 (K): 2.436 0.146 -0.982 -1.632 0.654 0.613 RESID 166 (G): 3.087 ----- -1.116 -0.373 ----- 0.657 RESID 167 (Q): -1.612 0.180 -1.894 -2.288 0.753 0.496 RESID 168 (E): 3.552 0.066 -1.371 -0.111 1.197 0.734 RESID 169 (R): 0.740 0.035 -0.770 -1.388 0.552 0.954 RESID 170 (L): 6.094 0.282 -0.154 -1.582 0.863 0.809 RESID 171 (E): 2.561 ----- -0.714 -0.428 0.512 0.892 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 161 Average Difference: 0.167 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 178 Average Difference: -0.027 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 163 Average Difference: 0.124 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 167 Average Difference: -0.037 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 155 Average Difference: -0.286 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 161 Average Difference: -0.145 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 117.505 4.758 RESID 2 (S): HA 4.270 4.270 4.868 -0.598 RESID 2 (S): CA 59.961 59.961 60.051 -0.090 RESID 2 (S): CB 64.958 64.958 63.592 1.366 RESID 2 (S): H 7.955 7.955 8.531 -0.576 RESID 3 (Q): HA 4.387 4.387 4.219 0.168 RESID 3 (Q): C 179.078 179.078 177.982 1.096 RESID 3 (Q): CA 56.616 56.616 58.955 -2.339 RESID 3 (Q): CB 29.224 29.224 28.522 0.702 RESID 4 (S): N 117.102 117.102 114.984 2.118 RESID 4 (S): HA 4.465 4.465 4.139 0.326 RESID 4 (S): C 175.930 175.930 176.520 -0.590 RESID 4 (S): CA 58.994 58.994 61.158 -2.164 RESID 4 (S): CB 63.490 63.490 62.666 0.824 RESID 4 (S): H 8.647 8.647 8.551 0.096 RESID 5 (N): N 122.476 122.476 120.695 1.781 RESID 5 (N): HA 4.744 4.744 4.666 0.078 RESID 5 (N): C 177.378 177.378 177.613 -0.235 RESID 5 (N): CA 56.150 56.150 55.978 0.172 RESID 5 (N): CB 38.363 38.363 38.246 0.117 RESID 5 (N): H 8.603 8.603 7.942 0.661 RESID 6 (R): N 120.024 120.024 121.004 -0.980 RESID 6 (R): HA 3.927 3.927 4.061 -0.134 RESID 6 (R): C 177.331 177.331 178.033 -0.702 RESID 6 (R): CA 59.861 59.861 59.616 0.245 RESID 6 (R): CB 29.756 29.756 30.342 -0.586 RESID 6 (R): H 8.252 8.252 7.578 0.674 RESID 7 (E): N 117.799 117.799 119.649 -1.850 RESID 7 (E): HA 3.907 3.907 4.119 -0.212 RESID 7 (E): C 179.388 179.388 179.360 0.028 RESID 7 (E): CA 59.380 59.380 58.810 0.570 RESID 7 (E): CB 29.624 29.624 29.077 0.547 RESID 7 (E): H 7.953 7.953 8.035 -0.082 RESID 8 (L): N 119.794 119.794 119.311 0.483 RESID 8 (L): HA 3.875 3.875 4.121 -0.246 RESID 8 (L): C 178.368 178.368 179.136 -0.768 RESID 8 (L): CA 58.116 58.116 57.724 0.392 RESID 8 (L): CB 41.926 41.926 41.690 0.236 RESID 8 (L): H 7.726 7.726 8.307 -0.581 RESID 9 (V): N 117.818 117.818 118.014 -0.196 RESID 9 (V): HA 3.678 3.678 3.592 0.086 RESID 9 (V): C 177.085 177.085 177.910 -0.825 RESID 9 (V): CA 67.766 67.766 65.916 1.849 RESID 9 (V): CB 32.429 32.429 31.837 0.592 RESID 9 (V): H 7.765 7.765 7.127 0.638 RESID 10 (V): N 117.317 117.317 120.383 -3.066 RESID 10 (V): HA 2.926 2.926 3.223 -0.297 RESID 10 (V): C 178.588 178.588 177.322 1.266 RESID 10 (V): CA 67.029 67.029 67.700 -0.671 RESID 10 (V): CB 31.401 31.401 31.268 0.133 RESID 10 (V): H 8.333 8.333 8.520 -0.187 RESID 11 (D): N 120.859 120.859 118.738 2.121 RESID 11 (D): HA 4.083 4.083 4.268 -0.185 RESID 11 (D): C 177.495 177.495 178.854 -1.359 RESID 11 (D): CA 58.947 58.947 56.818 2.130 RESID 11 (D): CB 43.345 43.345 40.857 2.488 RESID 11 (D): H 8.070 8.070 8.349 -0.279 RESID 12 (F): N 120.293 120.293 121.087 -0.794 RESID 12 (F): HA 3.953 3.953 4.320 -0.367 RESID 12 (F): C 178.083 178.083 177.007 1.076 RESID 12 (F): CA 63.221 63.221 61.056 2.165 RESID 12 (F): CB 40.134 40.134 39.626 0.508 RESID 12 (F): H 8.327 8.327 7.340 0.987 RESID 13 (L): N 116.845 116.845 119.572 -2.727 RESID 13 (L): HA 3.990 3.990 3.994 -0.004 RESID 13 (L): C 179.454 179.454 179.069 0.385 RESID 13 (L): CA 58.291 58.291 57.854 0.437 RESID 13 (L): CB 41.739 41.739 41.464 0.275 RESID 13 (L): H 8.907 8.907 8.492 0.415 RESID 14 (S): N 114.306 114.306 115.345 -1.039 RESID 14 (S): HA 4.257 4.257 4.085 0.172 RESID 14 (S): C 177.281 177.281 176.614 0.667 RESID 14 (S): CA 62.641 62.641 61.311 1.330 RESID 14 (S): CB 62.594 62.594 62.616 -0.022 RESID 14 (S): H 8.503 8.503 8.353 0.150 RESID 15 (Y): N 124.988 124.988 123.869 1.119 RESID 15 (Y): HA 4.388 4.388 4.184 0.204 RESID 15 (Y): C 178.247 178.247 177.313 0.934 RESID 15 (Y): CA 60.311 60.311 61.321 -1.010 RESID 15 (Y): CB 37.990 37.990 38.405 -0.415 RESID 15 (Y): H 8.252 8.252 7.612 0.640 RESID 16 (K): N 120.256 120.256 119.367 0.889 RESID 16 (K): HA 3.829 3.829 3.975 -0.146 RESID 16 (K): C 180.272 180.272 179.096 1.176 RESID 16 (K): CA 57.063 57.063 58.051 -0.988 RESID 16 (K): CB 29.849 29.849 32.195 -2.346 RESID 16 (K): H 8.331 8.331 7.535 0.796 RESID 17 (L): N 118.564 118.564 120.617 -2.053 RESID 17 (L): HA 4.075 4.075 4.078 -0.003 RESID 17 (L): C 179.917 179.917 178.983 0.934 RESID 17 (L): CA 58.693 58.693 58.676 0.017 RESID 17 (L): CB 41.178 41.178 41.744 -0.566 RESID 17 (L): H 8.726 8.726 8.807 -0.081 RESID 18 (S): N 117.861 117.861 114.557 3.304 RESID 18 (S): HA 4.696 4.696 4.529 0.167 RESID 18 (S): C 178.612 178.612 177.326 1.286 RESID 18 (S): CA 61.783 61.783 61.487 0.296 RESID 18 (S): CB 62.613 62.613 62.825 -0.212 RESID 18 (S): H 8.394 8.394 8.416 -0.022 RESID 19 (Q): N 122.899 122.899 119.763 3.136 RESID 19 (Q): HA 4.017 4.017 4.082 -0.065 RESID 19 (Q): C 177.237 177.237 176.636 0.601 RESID 19 (Q): CA 58.536 58.536 57.717 0.819 RESID 19 (Q): CB 28.795 28.795 28.752 0.043 RESID 19 (Q): H 7.691 7.691 7.445 0.246 RESID 20 (K): N 116.425 116.425 117.192 -0.767 RESID 20 (K): HA 4.425 4.425 4.314 0.111 RESID 20 (K): C 175.581 175.581 175.960 -0.379 RESID 20 (K): CA 54.032 54.032 54.812 -0.780 RESID 20 (K): CB 32.659 32.659 32.327 0.333 RESID 20 (K): H 7.268 7.268 7.370 -0.102 RESID 21 (G): N 105.593 105.593 106.790 -1.197 RESID 21 (G): C 174.012 174.012 174.504 -0.492 RESID 21 (G): CA 45.316 45.316 45.479 -0.163 RESID 21 (G): H 7.620 7.620 7.348 0.272 RESID 22 (Y): N 119.884 119.884 119.314 0.570 RESID 22 (Y): HA 5.047 5.047 4.939 0.108 RESID 22 (Y): C 175.024 175.024 174.555 0.469 RESID 22 (Y): CA 55.645 55.645 55.382 0.263 RESID 22 (Y): CB 40.969 40.969 40.237 0.732 RESID 22 (Y): H 7.892 7.892 8.139 -0.247 RESID 23 (S): N 115.410 115.410 116.291 -0.881 RESID 23 (S): HA 4.863 4.863 4.731 0.132 RESID 23 (S): C 174.483 174.483 174.913 -0.430 RESID 23 (S): CA 56.776 56.776 55.369 1.407 RESID 23 (S): CB 64.778 64.778 64.002 0.776 RESID 23 (S): H 8.561 8.561 8.586 -0.025 RESID 24 (W): N 127.533 127.533 128.849 -1.316 RESID 24 (W): HA 4.346 4.346 4.580 -0.234 RESID 24 (W): C 176.876 176.876 176.550 0.326 RESID 24 (W): CA 60.051 60.051 59.761 0.290 RESID 24 (W): CB 30.824 30.824 30.086 0.738 RESID 24 (W): H 9.026 9.026 9.048 -0.022 RESID 25 (S): N 112.236 112.236 111.490 0.746 RESID 25 (S): HA 4.104 4.104 4.061 0.043 RESID 25 (S): C 175.164 175.164 175.339 -0.175 RESID 25 (S): CA 60.033 60.033 60.043 -0.010 RESID 25 (S): CB 62.931 62.931 62.355 0.576 RESID 25 (S): H 8.236 8.236 8.396 -0.160 RESID 26 (Q): N 119.530 119.530 119.397 0.133 RESID 26 (Q): HA 3.895 3.895 4.145 -0.250 RESID 26 (Q): C 176.075 176.075 176.360 -0.285 RESID 26 (Q): CA 56.959 56.959 57.026 -0.067 RESID 26 (Q): CB 28.764 28.764 28.929 -0.165 RESID 26 (Q): H 7.467 7.467 7.238 0.229 RESID 27 (F): N 116.668 116.668 116.367 0.301 RESID 27 (F): HA 4.594 4.594 4.614 -0.020 RESID 27 (F): C 175.107 175.107 176.033 -0.926 RESID 27 (F): CA 56.629 56.629 57.862 -1.233 RESID 27 (F): CB 39.909 39.909 40.362 -0.453 RESID 27 (F): H 7.343 7.343 7.198 0.145 RESID 28 (S): N 114.121 114.121 114.983 -0.862 RESID 28 (S): HA 4.151 4.151 4.217 -0.066 RESID 28 (S): C 173.703 173.703 173.895 -0.192 RESID 28 (S): CA 57.662 57.662 56.358 1.304 RESID 28 (S): CB 63.931 63.931 64.139 -0.208 RESID 28 (S): H 7.336 7.336 7.644 -0.308 RESID 29 (D): N 122.733 122.733 126.841 -4.108 RESID 29 (D): HA 4.601 4.601 4.617 -0.016 RESID 29 (D): C 176.320 176.320 175.363 0.957 RESID 29 (D): CA 54.194 54.194 54.664 -0.470 RESID 29 (D): CB 41.145 41.145 40.029 1.116 RESID 29 (D): H 8.370 8.370 8.507 -0.137 RESID 30 (V): N 119.197 119.197 121.992 -2.795 RESID 30 (V): HA 4.096 4.096 4.297 -0.201 RESID 30 (V): C 176.232 176.232 177.515 -1.283 RESID 30 (V): CA 62.417 62.417 62.992 -0.575 RESID 30 (V): CB 33.024 33.024 33.526 -0.503 RESID 30 (V): H 7.968 7.968 7.591 0.377 RESID 31 (E): N 124.470 124.470 120.497 3.973 RESID 31 (E): HA 4.260 4.260 4.091 0.169 RESID 31 (E): C 176.526 176.526 177.496 -0.970 RESID 31 (E): CA 56.706 56.706 58.537 -1.831 RESID 31 (E): CB 30.250 30.250 29.152 1.098 RESID 31 (E): H 8.502 8.502 8.546 -0.044 RESID 32 (E): N 122.145 122.145 117.506 4.639 RESID 32 (E): HA 4.233 4.233 4.163 0.070 RESID 32 (E): C 176.172 176.172 176.280 -0.108 RESID 32 (E): CA 56.732 56.732 57.164 -0.432 RESID 32 (E): CB 30.643 30.643 29.314 1.329 RESID 32 (E): H 8.426 8.426 8.708 -0.282 RESID 33 (N): N 119.562 119.562 116.179 3.383 RESID 33 (N): HA 4.708 4.708 4.863 -0.155 RESID 33 (N): C 174.983 174.983 173.665 1.318 RESID 33 (N): CA 53.360 53.360 52.608 0.752 RESID 33 (N): CB 38.994 38.994 39.676 -0.682 RESID 33 (N): H 8.503 8.503 7.732 0.771 RESID 34 (R): N 122.040 122.040 119.730 2.310 RESID 34 (R): HA 4.411 4.411 4.643 -0.232 RESID 34 (R): C 176.470 176.470 175.468 1.002 RESID 34 (R): CA 56.151 56.151 55.733 0.418 RESID 34 (R): CB 30.891 30.891 30.519 0.372 RESID 34 (R): H 8.330 8.330 8.538 -0.208 RESID 35 (T): N 115.850 115.850 115.004 0.846 RESID 35 (T): HA 4.329 4.329 4.437 -0.108 RESID 35 (T): C 174.429 174.429 174.797 -0.368 RESID 35 (T): CA 62.079 62.079 61.966 0.113 RESID 35 (T): CB 69.825 69.825 68.669 1.156 RESID 35 (T): H 8.283 8.283 8.384 -0.101 RESID 36 (E): N 123.074 123.074 126.556 -3.482 RESID 36 (E): HA 4.311 4.311 4.608 -0.297 RESID 36 (E): C 175.641 175.641 175.661 -0.020 RESID 36 (E): CA 56.396 56.396 55.143 1.253 RESID 36 (E): CB 30.379 30.379 30.965 -0.586 RESID 36 (E): H 8.402 8.402 8.211 0.191 RESID 37 (A): N 126.190 126.190 125.806 0.384 RESID 37 (A): HA 4.613 4.613 4.641 -0.028 RESID 37 (A): C 175.419 175.419 175.968 -0.549 RESID 37 (A): CA 50.532 50.532 50.383 0.149 RESID 37 (A): CB 18.633 18.633 18.605 0.028 RESID 37 (A): H 8.314 8.314 8.378 -0.064 RESID 38 (P): HA 4.427 4.427 4.505 -0.078 RESID 38 (P): C 177.029 177.029 176.462 0.567 RESID 38 (P): CA 63.216 63.216 62.149 1.067 RESID 38 (P): CB 32.134 32.134 32.476 -0.342 RESID 39 (E): N 121.295 121.295 121.050 0.245 RESID 39 (E): HA 4.301 4.301 4.255 0.046 RESID 39 (E): C 177.079 177.079 176.952 0.127 RESID 39 (E): CA 56.836 56.836 57.040 -0.204 RESID 39 (E): CB 30.441 30.441 29.622 0.819 RESID 39 (E): H 8.640 8.640 8.495 0.145 RESID 40 (G): N 110.317 110.317 114.003 -3.686 RESID 40 (G): C 174.602 174.602 174.562 0.040 RESID 40 (G): CA 45.485 45.485 44.677 0.808 RESID 40 (G): H 8.521 8.521 8.408 0.113 RESID 41 (T): N 113.178 113.178 120.607 -7.429 RESID 41 (T): HA 4.385 4.385 3.860 0.525 RESID 41 (T): C 175.499 175.499 176.037 -0.538 RESID 41 (T): CA 62.273 62.273 65.992 -3.719 RESID 41 (T): CB 69.917 69.917 69.106 0.811 RESID 41 (T): H 8.268 8.268 8.473 -0.205 RESID 42 (E): N 123.140 123.140 120.777 2.363 RESID 42 (E): HA 4.371 4.371 4.222 0.149 RESID 42 (E): C 177.161 177.161 178.236 -1.075 RESID 42 (E): CA 57.492 57.492 59.257 -1.765 RESID 42 (E): CB 29.924 29.924 28.510 1.414 RESID 42 (E): H 8.847 8.847 8.697 0.150 RESID 43 (S): N 115.679 115.679 116.013 -0.334 RESID 43 (S): HA 4.430 4.430 3.970 0.460 RESID 43 (S): C 175.673 175.673 176.094 -0.421 RESID 43 (S): CA 58.925 58.925 61.767 -2.842 RESID 43 (S): CB 63.710 63.710 62.600 1.110 RESID 43 (S): H 8.510 8.510 8.350 0.160 RESID 44 (E): N 123.102 123.102 120.530 2.572 RESID 44 (E): HA 3.992 3.992 4.056 -0.064 RESID 44 (E): C 177.924 177.924 178.608 -0.684 RESID 44 (E): CA 59.074 59.074 58.823 0.251 RESID 44 (E): CB 29.413 29.413 29.182 0.231 RESID 44 (E): H 8.350 8.350 7.923 0.427 RESID 45 (A): N 120.958 120.958 123.290 -2.332 RESID 45 (A): HA 4.131 4.131 4.129 0.002 RESID 45 (A): C 180.641 180.641 179.545 1.096 RESID 45 (A): CA 55.157 55.157 54.812 0.345 RESID 45 (A): CB 18.575 18.575 18.688 -0.113 RESID 45 (A): H 8.227 8.227 7.242 0.985 RESID 46 (V): N 118.867 118.867 119.441 -0.574 RESID 46 (V): HA 3.496 3.496 3.564 -0.068 RESID 46 (V): C 176.724 176.724 176.962 -0.238 RESID 46 (V): CA 66.189 66.189 65.445 0.744 RESID 46 (V): CB 31.811 31.811 31.318 0.493 RESID 46 (V): H 7.569 7.569 8.167 -0.598 RESID 47 (K): N 117.922 117.922 119.957 -2.035 RESID 47 (K): HA 3.719 3.719 3.838 -0.119 RESID 47 (K): C 178.888 178.888 178.501 0.387 RESID 47 (K): CA 59.801 59.801 59.373 0.428 RESID 47 (K): CB 32.514 32.514 31.805 0.709 RESID 47 (K): H 7.437 7.437 8.175 -0.738 RESID 48 (Q): N 116.490 116.490 118.806 -2.316 RESID 48 (Q): HA 3.712 3.712 3.959 -0.247 RESID 48 (Q): C 177.625 177.625 177.678 -0.053 RESID 48 (Q): CA 59.027 59.027 58.822 0.205 RESID 48 (Q): CB 28.103 28.103 28.592 -0.489 RESID 48 (Q): H 8.168 8.168 7.562 0.606 RESID 49 (A): N 120.362 120.362 123.757 -3.395 RESID 49 (A): HA 4.227 4.227 3.853 0.374 RESID 49 (A): C 179.807 179.807 179.599 0.208 RESID 49 (A): CA 54.930 54.930 55.089 -0.159 RESID 49 (A): CB 18.708 18.708 18.119 0.589 RESID 49 (A): H 7.789 7.789 8.158 -0.369 RESID 50 (L): N 120.591 120.591 117.960 2.631 RESID 50 (L): HA 4.151 4.151 4.083 0.068 RESID 50 (L): C 179.225 179.225 179.186 0.039 RESID 50 (L): CA 58.581 58.581 57.514 1.067 RESID 50 (L): CB 42.279 42.279 40.304 1.975 RESID 50 (L): H 8.491 8.491 8.593 -0.102 RESID 51 (R): N 118.934 118.934 120.324 -1.390 RESID 51 (R): HA 3.772 3.772 4.020 -0.248 RESID 51 (R): C 178.618 178.618 178.691 -0.073 RESID 51 (R): CA 60.954 60.954 59.657 1.297 RESID 51 (R): CB 30.888 30.888 30.100 0.788 RESID 51 (R): H 8.170 8.170 7.666 0.504 RESID 52 (E): N 116.532 116.532 118.400 -1.868 RESID 52 (E): HA 4.156 4.156 4.099 0.057 RESID 52 (E): C 179.937 179.937 178.598 1.339 RESID 52 (E): CA 59.383 59.383 58.498 0.885 RESID 52 (E): CB 29.640 29.640 29.304 0.336 RESID 52 (E): H 7.914 7.914 8.004 -0.090 RESID 53 (A): N 123.226 123.226 121.675 1.551 RESID 53 (A): HA 4.473 4.473 3.456 1.017 RESID 53 (A): C 181.683 181.683 179.703 1.980 RESID 53 (A): CA 55.114 55.114 54.530 0.584 RESID 53 (A): CB 19.476 19.476 17.953 1.523 RESID 53 (A): H 8.902 8.902 8.158 0.744 RESID 54 (G): N 108.711 108.711 105.262 3.449 RESID 54 (G): C 175.330 175.330 175.772 -0.442 RESID 54 (G): CA 47.111 47.111 46.941 0.170 RESID 54 (G): H 9.186 9.186 8.566 0.620 RESID 55 (D): N 122.891 122.891 120.899 1.992 RESID 55 (D): C 179.023 179.023 177.849 1.174 RESID 55 (D): CA 57.752 57.752 56.858 0.894 RESID 55 (D): CB 39.839 39.839 41.202 -1.363 RESID 55 (D): H 8.224 8.224 7.402 0.822 RESID 56 (E): N 120.753 120.753 120.445 0.308 RESID 56 (E): HA 4.180 4.180 4.171 0.009 RESID 56 (E): C 178.472 178.472 178.650 -0.178 RESID 56 (E): CA 59.600 59.600 58.755 0.845 RESID 56 (E): CB 29.782 29.782 29.701 0.081 RESID 56 (E): H 8.282 8.282 7.543 0.739 RESID 57 (F): N 121.604 121.604 120.105 1.499 RESID 57 (F): HA 4.341 4.341 4.333 0.008 RESID 57 (F): C 177.008 177.008 177.409 -0.401 RESID 57 (F): CA 61.915 61.915 62.250 -0.335 RESID 57 (F): CB 40.025 40.025 39.726 0.299 RESID 57 (F): H 8.671 8.671 8.917 -0.246 RESID 58 (E): N 116.765 116.765 119.510 -2.745 RESID 58 (E): HA 3.667 3.667 4.053 -0.386 RESID 58 (E): C 177.661 177.661 178.236 -0.575 RESID 58 (E): CA 58.795 58.795 58.951 -0.156 RESID 58 (E): CB 29.783 29.783 29.392 0.391 RESID 58 (E): H 8.136 8.136 7.922 0.214 RESID 59 (L): N 117.344 117.344 118.554 -1.210 RESID 59 (L): HA 4.201 4.201 4.267 -0.066 RESID 59 (L): C 178.953 178.953 177.717 1.236 RESID 59 (L): CA 56.973 56.973 56.925 0.048 RESID 59 (L): CB 42.976 42.976 42.209 0.767 RESID 59 (L): H 7.513 7.513 7.321 0.192 RESID 60 (R): N 117.779 117.779 117.865 -0.086 RESID 60 (R): HA 3.957 3.957 4.232 -0.275 RESID 60 (R): C 177.342 177.342 177.077 0.265 RESID 60 (R): CA 57.901 57.901 57.289 0.612 RESID 60 (R): CB 31.153 31.153 31.622 -0.469 RESID 60 (R): H 8.072 8.072 7.334 0.738 RESID 61 (Y): N 119.056 119.056 116.980 2.076 RESID 61 (Y): HA 4.744 4.744 4.613 0.131 RESID 61 (Y): C 175.214 175.214 176.363 -1.149 RESID 61 (Y): CA 56.294 56.294 56.191 0.103 RESID 61 (Y): CB 37.024 37.024 37.788 -0.764 RESID 61 (Y): H 8.050 8.050 8.329 -0.279 RESID 62 (R): N 119.956 119.956 122.341 -2.385 RESID 62 (R): HA 4.058 4.058 4.109 -0.051 RESID 62 (R): C 178.183 178.183 178.111 0.072 RESID 62 (R): CA 59.025 59.025 59.936 -0.911 RESID 62 (R): CB 30.139 30.139 29.954 0.185 RESID 62 (R): H 7.419 7.419 8.448 -1.029 RESID 63 (R): HA 4.222 4.222 4.192 0.030 RESID 63 (R): C 177.387 177.387 178.367 -0.980 RESID 63 (R): CA 57.730 57.730 59.367 -1.637 RESID 63 (R): CB 29.179 29.179 29.911 -0.732 RESID 64 (A): N 122.003 122.003 122.910 -0.907 RESID 64 (A): HA 4.100 4.100 4.369 -0.269 RESID 64 (A): C 179.975 179.975 179.485 0.490 RESID 64 (A): CA 54.579 54.579 54.598 -0.019 RESID 64 (A): CB 18.636 18.636 18.529 0.107 RESID 64 (A): H 7.868 7.868 7.386 0.482 RESID 65 (F): N 115.858 115.858 120.302 -4.444 RESID 65 (F): HA 4.800 4.800 4.372 0.428 RESID 65 (F): C 177.376 177.376 177.299 0.077 RESID 65 (F): CA 58.222 58.222 61.364 -3.142 RESID 65 (F): CB 38.877 38.877 39.511 -0.634 RESID 65 (F): H 8.579 8.579 9.082 -0.503 RESID 66 (S): N 116.942 116.942 114.866 2.076 RESID 66 (S): HA 4.223 4.223 4.181 0.042 RESID 66 (S): C 176.472 176.472 176.856 -0.384 RESID 66 (S): CA 61.764 61.764 61.796 -0.032 RESID 66 (S): CB 63.012 63.012 62.776 0.235 RESID 66 (S): H 8.232 8.232 8.712 -0.480 RESID 67 (D): N 121.623 121.623 123.488 -1.865 RESID 67 (D): HA 4.487 4.487 4.536 -0.049 RESID 67 (D): C 178.404 178.404 178.484 -0.080 RESID 67 (D): CA 56.827 56.827 56.948 -0.121 RESID 67 (D): CB 40.176 40.176 40.905 -0.729 RESID 67 (D): H 8.476 8.476 7.552 0.924 RESID 68 (L): N 121.200 121.200 119.514 1.686 RESID 68 (L): HA 4.104 4.104 3.940 0.164 RESID 68 (L): C 179.046 179.046 178.941 0.105 RESID 68 (L): CA 57.972 57.972 57.604 0.368 RESID 68 (L): CB 42.555 42.555 41.983 0.572 RESID 68 (L): H 7.889 7.889 8.438 -0.549 RESID 69 (T): N 110.282 110.282 111.420 -1.138 RESID 69 (T): HA 4.086 4.086 3.784 0.302 RESID 69 (T): C 177.457 177.457 175.847 1.610 RESID 69 (T): CA 65.839 65.839 65.887 -0.048 RESID 69 (T): CB 68.442 68.442 68.088 0.354 RESID 69 (T): H 8.493 8.493 8.388 0.105 RESID 70 (S): N 116.582 116.582 115.855 0.727 RESID 70 (S): HA 4.330 4.330 4.307 0.023 RESID 70 (S): C 175.607 175.607 175.816 -0.209 RESID 70 (S): CA 60.676 60.676 61.238 -0.562 RESID 70 (S): CB 63.301 63.301 62.854 0.447 RESID 70 (S): H 7.754 7.754 7.311 0.443 RESID 71 (Q): N 119.129 119.129 121.257 -2.128 RESID 71 (Q): HA 4.108 4.108 4.165 -0.057 RESID 71 (Q): C 176.338 176.338 177.084 -0.746 RESID 71 (Q): CA 57.407 57.407 57.853 -0.446 RESID 71 (Q): CB 29.533 29.533 29.175 0.358 RESID 71 (Q): H 7.754 7.754 7.474 0.280 RESID 72 (L): N 118.804 118.804 118.990 -0.186 RESID 72 (L): HA 4.312 4.312 4.261 0.051 RESID 72 (L): C 174.285 174.285 175.889 -1.604 RESID 72 (L): CA 55.437 55.437 53.898 1.539 RESID 72 (L): CB 43.888 43.888 42.167 1.720 RESID 72 (L): H 7.577 7.577 7.473 0.104 RESID 73 (H): HA 4.644 4.644 4.399 0.245 RESID 73 (H): C 174.452 174.452 174.818 -0.366 RESID 73 (H): CA 54.964 54.964 56.979 -2.015 RESID 73 (H): CB 28.747 28.747 29.578 -0.831 RESID 74 (I): N 122.470 122.470 129.655 -7.185 RESID 74 (I): HA 4.207 4.207 4.238 -0.031 RESID 74 (I): CA 61.962 61.962 60.473 1.489 RESID 74 (I): CB 38.952 38.952 38.027 0.925 RESID 74 (I): H 8.767 8.767 8.569 0.198 RESID 75 (T): N 120.535 120.535 125.965 -5.430 RESID 75 (T): HA 4.325 4.325 4.776 -0.451 RESID 75 (T): H 7.953 7.953 7.939 0.014 RESID 77 (G): CA 44.791 44.791 44.848 -0.057 RESID 78 (T): N 130.040 130.040 119.435 10.605 RESID 78 (T): HA 4.147 4.147 4.079 0.068 RESID 78 (T): H 8.795 8.795 8.186 0.609 RESID 79 (A): HA 4.827 4.827 4.831 -0.004 RESID 79 (A): C 177.644 177.644 177.138 0.506 RESID 79 (A): CA 51.117 51.117 50.406 0.711 RESID 79 (A): CB 21.518 21.518 21.223 0.295 RESID 80 (Y): N 121.374 121.374 120.249 1.125 RESID 80 (Y): HA 4.648 4.648 3.083 1.565 RESID 80 (Y): C 176.560 176.560 176.963 -0.403 RESID 80 (Y): CA 60.846 60.846 60.934 -0.088 RESID 80 (Y): CB 38.165 38.165 38.013 0.152 RESID 80 (Y): H 8.858 8.858 8.527 0.331 RESID 81 (Q): N 115.124 115.124 118.392 -3.268 RESID 81 (Q): HA 3.802 3.802 3.717 0.085 RESID 81 (Q): C 178.330 178.330 177.562 0.768 RESID 81 (Q): CA 59.911 59.911 59.394 0.517 RESID 81 (Q): CB 28.016 28.016 27.960 0.056 RESID 81 (Q): H 8.532 8.532 8.267 0.265 RESID 82 (S): N 114.423 114.423 115.896 -1.473 RESID 82 (S): HA 4.253 4.253 4.020 0.233 RESID 82 (S): CA 62.089 62.089 61.282 0.807 RESID 82 (S): CB 63.338 63.338 62.317 1.021 RESID 82 (S): H 7.356 7.356 7.795 -0.439 RESID 83 (F): HA 3.937 3.937 3.961 -0.024 RESID 83 (F): C 175.136 175.136 176.574 -1.438 RESID 83 (F): CA 61.335 61.335 60.773 0.562 RESID 83 (F): CB 39.433 39.433 39.048 0.385 RESID 84 (E): N 119.917 119.917 119.144 0.773 RESID 84 (E): HA 3.331 3.331 3.398 -0.067 RESID 84 (E): C 177.012 177.012 178.341 -1.329 RESID 84 (E): CA 59.146 59.146 59.304 -0.158 RESID 84 (E): CB 30.460 30.460 29.043 1.417 RESID 84 (E): H 8.659 8.659 8.351 0.308 RESID 85 (Q): N 115.027 115.027 117.060 -2.033 RESID 85 (Q): HA 3.888 3.888 3.940 -0.052 RESID 85 (Q): C 178.571 178.571 177.760 0.811 RESID 85 (Q): CA 59.103 59.103 58.291 0.812 RESID 85 (Q): CB 28.586 28.586 28.564 0.022 RESID 85 (Q): H 7.592 7.592 7.669 -0.077 RESID 86 (V): N 118.481 118.481 116.542 1.939 RESID 86 (V): HA 3.644 3.644 3.787 -0.143 RESID 86 (V): C 177.898 177.898 178.128 -0.230 RESID 86 (V): CA 66.100 66.100 64.610 1.490 RESID 86 (V): CB 31.799 31.799 32.384 -0.585 RESID 86 (V): H 7.164 7.164 7.012 0.152 RESID 87 (V): N 119.825 119.825 118.070 1.755 RESID 87 (V): HA 3.028 3.028 3.497 -0.469 RESID 87 (V): C 177.853 177.853 177.099 0.754 RESID 87 (V): CA 66.394 66.394 64.824 1.570 RESID 87 (V): CB 31.044 31.044 30.687 0.357 RESID 87 (V): H 7.980 7.980 7.571 0.409 RESID 88 (N): N 117.625 117.625 118.442 -0.817 RESID 88 (N): HA 4.283 4.283 4.576 -0.293 RESID 88 (N): C 178.987 178.987 177.073 1.914 RESID 88 (N): CA 55.449 55.449 55.544 -0.095 RESID 88 (N): CB 37.329 37.329 38.804 -1.475 RESID 88 (N): H 8.437 8.437 8.294 0.143 RESID 89 (E): N 118.940 118.940 119.795 -0.855 RESID 89 (E): HA 4.001 4.001 4.058 -0.057 RESID 89 (E): C 179.305 179.305 178.639 0.666 RESID 89 (E): CA 59.016 59.016 58.727 0.289 RESID 89 (E): CB 29.120 29.120 29.507 -0.387 RESID 89 (E): H 7.377 7.377 7.887 -0.510 RESID 90 (L): N 120.797 120.797 119.882 0.915 RESID 90 (L): HA 3.821 3.821 3.981 -0.160 RESID 90 (L): C 178.249 178.249 178.424 -0.175 RESID 90 (L): CA 57.491 57.491 57.440 0.051 RESID 90 (L): CB 41.502 41.502 41.774 -0.272 RESID 90 (L): H 7.608 7.608 7.464 0.144 RESID 91 (F): N 113.366 113.366 119.040 -5.674 RESID 91 (F): HA 4.532 4.532 4.070 0.462 RESID 91 (F): C 176.475 176.475 177.944 -1.469 RESID 91 (F): CA 57.504 57.504 61.168 -3.664 RESID 91 (F): CB 39.470 39.470 39.267 0.203 RESID 91 (F): H 7.024 7.024 7.691 -0.667 RESID 92 (R): N 123.994 123.994 119.967 4.027 RESID 92 (R): HA 3.965 3.965 4.217 -0.252 RESID 92 (R): C 177.152 177.152 177.006 0.146 RESID 92 (R): CA 59.743 59.743 57.706 2.037 RESID 92 (R): CB 30.171 30.171 29.946 0.225 RESID 92 (R): H 7.237 7.237 8.333 -1.096 RESID 93 (D): N 116.866 116.866 116.738 0.128 RESID 93 (D): HA 4.823 4.823 4.671 0.152 RESID 93 (D): C 175.589 175.589 176.089 -0.500 RESID 93 (D): CA 54.068 54.068 53.534 0.534 RESID 93 (D): CB 40.755 40.755 41.158 -0.403 RESID 93 (D): H 8.711 8.711 7.681 1.030 RESID 94 (G): N 108.978 108.978 108.010 0.968 RESID 94 (G): C 172.635 172.635 174.913 -2.278 RESID 94 (G): CA 43.818 43.818 44.343 -0.524 RESID 94 (G): H 7.582 7.582 7.427 0.155 RESID 95 (V): N 120.777 120.777 119.038 1.739 RESID 95 (V): HA 3.545 3.545 3.433 0.112 RESID 95 (V): C 174.452 174.452 174.334 0.118 RESID 95 (V): CA 62.875 62.875 63.583 -0.708 RESID 95 (V): CB 32.148 32.148 31.017 1.131 RESID 95 (V): H 8.293 8.293 7.275 1.018 RESID 96 (N): N 116.198 116.198 125.421 -9.223 RESID 96 (N): HA 4.070 4.070 4.426 -0.356 RESID 96 (N): C 175.243 175.243 175.423 -0.180 RESID 96 (N): CA 51.784 51.784 51.479 0.305 RESID 96 (N): CB 39.849 39.849 39.501 0.348 RESID 96 (N): H 6.401 6.401 7.762 -1.361 RESID 97 (W): N 118.776 118.776 119.918 -1.142 RESID 97 (W): HA 4.588 4.588 4.339 0.249 RESID 97 (W): C 178.207 178.207 178.595 -0.388 RESID 97 (W): CA 61.083 61.083 59.984 1.099 RESID 97 (W): CB 30.676 30.676 29.337 1.339 RESID 97 (W): H 8.530 8.530 8.707 -0.177 RESID 98 (G): N 106.573 106.573 107.102 -0.529 RESID 98 (G): C 177.485 177.485 175.905 1.580 RESID 98 (G): CA 47.505 47.505 46.907 0.598 RESID 98 (G): H 8.634 8.634 8.843 -0.209 RESID 99 (R): N 121.627 121.627 121.378 0.249 RESID 99 (R): HA 3.999 3.999 3.987 0.012 RESID 99 (R): C 177.693 177.693 178.595 -0.902 RESID 99 (R): CA 58.487 58.487 57.565 0.922 RESID 99 (R): CB 31.363 31.363 29.451 1.913 RESID 99 (R): H 8.214 8.214 7.708 0.506 RESID 100 (I): N 121.379 121.379 120.017 1.362 RESID 100 (I): HA 3.986 3.986 3.925 0.061 RESID 100 (I): C 178.143 178.143 177.921 0.222 RESID 100 (I): CA 67.148 67.148 64.924 2.224 RESID 100 (I): CB 37.099 37.099 37.587 -0.488 RESID 100 (I): H 7.810 7.810 7.059 0.751 RESID 101 (V): N 121.444 121.444 120.255 1.189 RESID 101 (V): HA 3.458 3.458 3.425 0.033 RESID 101 (V): C 177.752 177.752 177.465 0.287 RESID 101 (V): CA 68.165 68.165 67.069 1.096 RESID 101 (V): CB 31.423 31.423 30.724 0.699 RESID 101 (V): H 8.378 8.378 7.606 0.772 RESID 102 (A): N 121.864 121.864 121.851 0.013 RESID 102 (A): HA 3.174 3.174 3.572 -0.398 RESID 102 (A): C 178.223 178.223 178.910 -0.687 RESID 102 (A): CA 55.256 55.256 54.601 0.655 RESID 102 (A): CB 18.631 18.631 17.587 1.044 RESID 102 (A): H 7.693 7.693 7.607 0.086 RESID 103 (F): N 119.560 119.560 119.254 0.306 RESID 103 (F): HA 3.986 3.986 4.229 -0.243 RESID 103 (F): C 176.264 176.264 177.309 -1.045 RESID 103 (F): CA 60.811 60.811 61.645 -0.834 RESID 103 (F): CB 38.585 38.585 39.242 -0.657 RESID 103 (F): H 8.096 8.096 7.908 0.188 RESID 104 (F): N 120.694 120.694 117.415 3.279 RESID 104 (F): HA 3.347 3.347 4.018 -0.671 RESID 104 (F): C 177.604 177.604 177.828 -0.224 RESID 104 (F): CA 62.995 62.995 60.503 2.492 RESID 104 (F): CB 36.626 36.626 38.495 -1.869 RESID 104 (F): H 8.087 8.087 8.265 -0.178 RESID 105 (S): N 114.775 114.775 115.464 -0.689 RESID 105 (S): HA 4.444 4.444 4.448 -0.004 RESID 105 (S): C 177.605 177.605 177.279 0.326 RESID 105 (S): CA 63.767 63.767 61.215 2.552 RESID 105 (S): CB 63.409 63.409 62.746 0.663 RESID 105 (S): H 8.514 8.514 8.168 0.346 RESID 106 (F): N 124.632 124.632 121.684 2.948 RESID 106 (F): HA 4.071 4.071 4.294 -0.223 RESID 106 (F): C 176.639 176.639 178.175 -1.536 RESID 106 (F): CA 60.185 60.185 60.244 -0.059 RESID 106 (F): CB 38.639 38.639 37.978 0.661 RESID 106 (F): H 9.146 9.146 8.395 0.751 RESID 107 (G): N 106.495 106.495 106.610 -0.115 RESID 107 (G): C 176.647 176.647 176.341 0.306 RESID 107 (G): CA 47.998 47.998 47.144 0.854 RESID 107 (G): H 8.063 8.063 7.876 0.187 RESID 108 (G): N 107.786 107.786 108.729 -0.943 RESID 108 (G): C 174.589 174.589 175.099 -0.510 RESID 108 (G): CA 47.931 47.931 46.664 1.267 RESID 108 (G): H 8.900 8.900 8.149 0.751 RESID 109 (A): N 124.959 124.959 123.652 1.307 RESID 109 (A): HA 4.216 4.216 4.401 -0.185 RESID 109 (A): C 181.113 181.113 179.045 2.068 RESID 109 (A): CA 55.098 55.098 54.086 1.012 RESID 109 (A): CB 18.418 18.418 19.437 -1.019 RESID 109 (A): H 8.343 8.343 7.660 0.683 RESID 110 (L): N 119.336 119.336 119.880 -0.544 RESID 110 (L): HA 4.017 4.017 3.955 0.062 RESID 110 (L): C 180.100 180.100 179.080 1.020 RESID 110 (L): CA 57.400 57.400 58.248 -0.848 RESID 110 (L): CB 42.562 42.562 41.880 0.682 RESID 110 (L): H 8.296 8.296 8.560 -0.264 RESID 111 (C): N 119.466 119.466 116.651 2.815 RESID 111 (C): HA 3.818 3.818 4.050 -0.232 RESID 111 (C): C 175.954 175.954 176.894 -0.940 RESID 111 (C): CA 64.665 64.665 62.828 1.837 RESID 111 (C): CB 26.724 26.724 26.430 0.294 RESID 111 (C): H 8.207 8.207 8.716 -0.509 RESID 112 (V): N 119.086 119.086 122.662 -3.576 RESID 112 (V): HA 3.379 3.379 3.904 -0.525 RESID 112 (V): C 177.356 177.356 178.369 -1.013 RESID 112 (V): CA 67.316 67.316 66.446 0.870 RESID 112 (V): CB 31.944 31.944 31.597 0.347 RESID 112 (V): H 8.110 8.110 7.423 0.687 RESID 113 (E): N 119.448 119.448 118.968 0.480 RESID 113 (E): HA 4.094 4.094 4.023 0.071 RESID 113 (E): C 178.264 178.264 178.935 -0.671 RESID 113 (E): CA 59.336 59.336 59.285 0.051 RESID 113 (E): CB 29.326 29.326 28.834 0.492 RESID 113 (E): H 8.190 8.190 8.046 0.144 RESID 114 (S): N 113.847 113.847 116.755 -2.908 RESID 114 (S): HA 3.886 3.886 4.183 -0.297 RESID 114 (S): C 175.485 175.485 176.129 -0.644 RESID 114 (S): CA 63.249 63.249 62.349 0.900 RESID 114 (S): CB 62.229 62.229 62.998 -0.769 RESID 114 (S): H 7.757 7.757 7.933 -0.176 RESID 115 (V): N 121.093 121.093 121.643 -0.550 RESID 115 (V): HA 3.201 3.201 3.317 -0.116 RESID 115 (V): C 179.471 179.471 177.646 1.825 RESID 115 (V): CA 66.746 66.746 66.232 0.514 RESID 115 (V): CB 31.412 31.412 31.085 0.327 RESID 115 (V): H 7.423 7.423 7.536 -0.113 RESID 116 (D): N 123.023 123.023 121.122 1.901 RESID 116 (D): HA 4.398 4.398 4.352 0.046 RESID 116 (D): C 178.029 178.029 177.254 0.775 RESID 116 (D): CA 57.471 57.471 56.694 0.777 RESID 116 (D): CB 41.004 41.004 41.101 -0.097 RESID 116 (D): H 8.365 8.365 8.274 0.091 RESID 117 (K): N 116.212 116.212 118.205 -1.993 RESID 117 (K): HA 4.384 4.384 4.318 0.066 RESID 117 (K): C 175.049 175.049 175.400 -0.351 RESID 117 (K): CA 55.685 55.685 56.217 -0.532 RESID 117 (K): CB 32.317 32.317 32.647 -0.330 RESID 117 (K): H 7.698 7.698 7.309 0.389 RESID 118 (E): N 114.271 114.271 113.699 0.572 RESID 118 (E): HA 3.973 3.973 3.785 0.188 RESID 118 (E): C 176.065 176.065 175.682 0.383 RESID 118 (E): CA 57.766 57.766 57.915 -0.149 RESID 118 (E): CB 26.540 26.540 26.821 -0.281 RESID 118 (E): H 7.959 7.959 8.041 -0.082 RESID 119 (M): N 119.260 119.260 118.843 0.417 RESID 119 (M): HA 4.822 4.822 4.526 0.296 RESID 119 (M): C 176.817 176.817 175.590 1.227 RESID 119 (M): CA 53.675 53.675 54.444 -0.769 RESID 119 (M): CB 31.867 31.867 30.694 1.173 RESID 119 (M): H 8.542 8.542 8.419 0.123 RESID 120 (Q): N 119.766 119.766 120.311 -0.545 RESID 120 (Q): HA 3.489 3.489 3.875 -0.386 RESID 120 (Q): C 177.471 177.471 177.845 -0.374 RESID 120 (Q): CA 60.166 60.166 58.363 1.803 RESID 120 (Q): CB 27.667 27.667 28.654 -0.987 RESID 120 (Q): H 8.796 8.796 7.811 0.985 RESID 121 (V): N 117.292 117.292 115.081 2.211 RESID 121 (V): HA 4.056 4.056 3.824 0.232 RESID 121 (V): C 175.676 175.676 176.617 -0.941 RESID 121 (V): CA 63.612 63.612 64.598 -0.986 RESID 121 (V): CB 31.494 31.494 31.563 -0.069 RESID 121 (V): H 7.959 7.959 7.843 0.116 RESID 122 (L): N 117.436 117.436 120.531 -3.095 RESID 122 (L): HA 3.872 3.872 3.956 -0.084 RESID 122 (L): C 177.962 177.962 178.505 -0.543 RESID 122 (L): CA 55.528 55.528 57.824 -2.296 RESID 122 (L): CB 41.369 41.369 41.469 -0.100 RESID 122 (L): H 7.887 7.887 7.054 0.833 RESID 123 (V): N 120.028 120.028 118.335 1.693 RESID 123 (V): HA 3.379 3.379 3.615 -0.236 RESID 123 (V): C 177.040 177.040 177.423 -0.383 RESID 123 (V): CA 67.817 67.817 65.962 1.855 RESID 123 (V): CB 30.889 30.889 30.921 -0.032 RESID 123 (V): H 7.444 7.444 7.631 -0.187 RESID 124 (S): N 111.168 111.168 114.356 -3.188 RESID 124 (S): HA 3.979 3.979 4.270 -0.291 RESID 124 (S): C 177.070 177.070 176.207 0.863 RESID 124 (S): CA 61.254 61.254 61.381 -0.127 RESID 124 (S): CB 62.403 62.403 63.057 -0.654 RESID 124 (S): H 8.394 8.394 7.617 0.777 RESID 125 (R): N 123.526 123.526 120.476 3.050 RESID 125 (R): HA 3.710 3.710 3.928 -0.218 RESID 125 (R): C 175.751 175.751 177.690 -1.939 RESID 125 (R): CA 58.738 58.738 58.097 0.641 RESID 125 (R): CB 29.845 29.845 29.129 0.716 RESID 125 (R): H 6.696 6.696 7.316 -0.620 RESID 126 (I): N 118.795 118.795 121.076 -2.281 RESID 126 (I): HA 2.855 2.855 2.970 -0.115 RESID 126 (I): C 177.974 177.974 177.208 0.766 RESID 126 (I): CA 64.959 64.959 64.901 0.058 RESID 126 (I): CB 37.666 37.666 37.252 0.414 RESID 126 (I): H 8.124 8.124 8.079 0.045 RESID 127 (A): N 119.674 119.674 121.288 -1.614 RESID 127 (A): HA 3.902 3.902 3.862 0.040 RESID 127 (A): C 179.395 179.395 179.073 0.322 RESID 127 (A): CA 55.287 55.287 55.036 0.251 RESID 127 (A): CB 18.520 18.520 17.945 0.575 RESID 127 (A): H 7.711 7.711 7.520 0.191 RESID 128 (A): N 120.850 120.850 121.587 -0.737 RESID 128 (A): HA 4.173 4.173 4.103 0.070 RESID 128 (A): C 181.038 181.038 179.596 1.442 RESID 128 (A): CA 55.261 55.261 54.882 0.379 RESID 128 (A): CB 17.822 17.822 18.151 -0.329 RESID 128 (A): H 7.356 7.356 7.294 0.062 RESID 129 (W): N 121.648 121.648 119.164 2.484 RESID 129 (W): C 179.558 179.558 179.028 0.530 RESID 129 (W): CA 57.788 57.788 59.593 -1.804 RESID 129 (W): CB 28.918 28.918 28.315 0.603 RESID 129 (W): H 9.087 9.087 8.074 1.013 RESID 130 (M): N 117.535 117.535 118.075 -0.540 RESID 130 (M): HA 4.345 4.345 4.524 -0.179 RESID 130 (M): C 178.170 178.170 178.799 -0.629 RESID 130 (M): CA 60.179 60.179 59.740 0.439 RESID 130 (M): CB 34.928 34.928 32.226 2.702 RESID 130 (M): H 9.031 9.031 8.473 0.558 RESID 131 (A): N 120.973 120.973 121.990 -1.017 RESID 131 (A): HA 4.100 4.100 4.148 -0.048 RESID 131 (A): C 176.249 176.249 179.638 -3.389 RESID 131 (A): CA 56.176 56.176 55.414 0.762 RESID 131 (A): CB 17.634 17.634 18.157 -0.522 RESID 131 (A): H 8.274 8.274 8.436 -0.162 RESID 132 (T): N 117.211 117.211 117.423 -0.212 RESID 132 (T): HA 3.959 3.959 3.978 -0.019 RESID 132 (T): C 175.035 175.035 176.546 -1.511 RESID 132 (T): CA 67.312 67.312 67.565 -0.253 RESID 132 (T): CB 69.177 69.177 68.887 0.290 RESID 132 (T): H 8.648 8.648 8.209 0.439 RESID 133 (Y): N 123.705 123.705 123.837 -0.132 RESID 133 (Y): HA 4.018 4.018 4.447 -0.429 RESID 133 (Y): C 179.551 179.551 177.742 1.809 RESID 133 (Y): CA 63.577 63.577 62.038 1.539 RESID 133 (Y): CB 39.312 39.312 38.857 0.455 RESID 133 (Y): H 8.964 8.964 8.841 0.123 RESID 134 (L): N 119.671 119.671 120.516 -0.845 RESID 134 (L): HA 3.832 3.832 3.946 -0.114 RESID 134 (L): C 178.321 178.321 178.393 -0.072 RESID 134 (L): CA 59.586 59.586 58.335 1.251 RESID 134 (L): CB 42.898 42.898 42.017 0.881 RESID 134 (L): H 8.853 8.853 8.800 0.053 RESID 135 (N): N 117.661 117.661 116.347 1.314 RESID 135 (N): HA 4.353 4.353 4.563 -0.210 RESID 135 (N): C 176.407 176.407 176.935 -0.528 RESID 135 (N): CA 56.883 56.883 56.009 0.874 RESID 135 (N): CB 39.219 39.219 38.685 0.534 RESID 135 (N): H 8.455 8.455 8.597 -0.142 RESID 136 (D): N 115.939 115.939 117.905 -1.966 RESID 136 (D): HA 4.335 4.335 4.544 -0.209 RESID 136 (D): C 177.798 177.798 177.693 0.105 RESID 136 (D): CA 56.501 56.501 56.265 0.236 RESID 136 (D): CB 40.861 40.861 41.531 -0.670 RESID 136 (D): H 8.580 8.580 8.508 0.072 RESID 137 (H): N 112.071 112.071 117.086 -5.015 RESID 137 (H): HA 4.552 4.552 4.297 0.255 RESID 137 (H): C 175.780 175.780 176.833 -1.053 RESID 137 (H): CA 56.529 56.529 57.868 -1.339 RESID 137 (H): CB 30.890 30.890 31.017 -0.127 RESID 137 (H): H 8.202 8.202 7.826 0.376 RESID 138 (L): N 117.363 117.363 120.901 -3.538 RESID 138 (L): HA 4.550 4.550 4.414 0.136 RESID 138 (L): C 176.369 176.369 178.019 -1.650 RESID 138 (L): CA 55.696 55.696 56.054 -0.358 RESID 138 (L): CB 43.465 43.465 42.038 1.427 RESID 138 (L): H 7.306 7.306 8.165 -0.859 RESID 139 (E): N 121.917 121.917 120.602 1.315 RESID 139 (E): HA 4.351 4.351 3.959 0.392 RESID 139 (E): C 173.816 173.816 175.962 -2.146 RESID 139 (E): CA 60.529 60.529 61.261 -0.732 RESID 139 (E): CB 27.774 27.774 27.258 0.516 RESID 139 (E): H 8.706 8.706 8.787 -0.081 RESID 140 (P): HA 4.234 4.234 4.164 0.070 RESID 140 (P): C 179.159 179.159 178.692 0.467 RESID 140 (P): CA 66.582 66.582 65.967 0.615 RESID 140 (P): CB 30.747 30.747 31.369 -0.622 RESID 141 (W): N 118.367 118.367 119.217 -0.850 RESID 141 (W): HA 3.855 3.855 4.574 -0.719 RESID 141 (W): C 179.411 179.411 178.343 1.068 RESID 141 (W): CA 62.205 62.205 60.621 1.584 RESID 141 (W): CB 28.928 28.928 29.432 -0.504 RESID 141 (W): H 7.195 7.195 7.622 -0.427 RESID 142 (I): N 122.553 122.553 119.946 2.607 RESID 142 (I): HA 2.891 2.891 3.282 -0.391 RESID 142 (I): C 178.924 178.924 178.047 0.877 RESID 142 (I): CA 66.241 66.241 65.436 0.805 RESID 142 (I): CB 38.314 38.314 37.434 0.880 RESID 142 (I): H 8.511 8.511 8.241 0.270 RESID 143 (Q): N 116.777 116.777 119.226 -2.449 RESID 143 (Q): HA 3.920 3.920 3.899 0.021 RESID 143 (Q): C 179.455 179.455 178.712 0.743 RESID 143 (Q): CA 58.567 58.567 58.740 -0.173 RESID 143 (Q): CB 28.068 28.068 28.132 -0.064 RESID 143 (Q): H 8.514 8.514 8.617 -0.103 RESID 144 (E): N 119.467 119.467 119.295 0.172 RESID 144 (E): HA 4.084 4.084 3.998 0.086 RESID 144 (E): C 176.785 176.785 177.634 -0.849 RESID 144 (E): CA 57.902 57.902 58.420 -0.518 RESID 144 (E): CB 29.915 29.915 29.200 0.715 RESID 144 (E): H 7.646 7.646 7.824 -0.178 RESID 145 (N): N 116.904 116.904 115.589 1.315 RESID 145 (N): HA 4.454 4.454 4.659 -0.205 RESID 145 (N): C 173.890 173.890 174.998 -1.108 RESID 145 (N): CA 53.652 53.652 52.965 0.687 RESID 145 (N): CB 38.204 38.204 38.812 -0.608 RESID 145 (N): H 7.195 7.195 7.355 -0.160 RESID 146 (G): N 105.175 105.175 107.055 -1.880 RESID 146 (G): C 175.977 175.977 174.250 1.727 RESID 146 (G): CA 45.723 45.723 44.963 0.760 RESID 146 (G): H 7.438 7.438 8.049 -0.611 RESID 147 (G): N 108.769 108.769 107.867 0.902 RESID 147 (G): C 173.367 173.367 175.395 -2.028 RESID 147 (G): CA 44.532 44.532 44.423 0.109 RESID 147 (G): H 8.580 8.580 7.802 0.778 RESID 148 (W): N 118.433 118.433 122.416 -3.983 RESID 148 (W): HA 4.431 4.431 4.374 0.057 RESID 148 (W): C 178.434 178.434 177.515 0.919 RESID 148 (W): CA 60.558 60.558 59.917 0.641 RESID 148 (W): CB 29.872 29.872 29.543 0.329 RESID 148 (W): H 8.715 8.715 8.586 0.129 RESID 149 (D): N 118.214 118.214 118.316 -0.102 RESID 149 (D): HA 4.446 4.446 4.284 0.162 RESID 149 (D): C 179.629 179.629 178.186 1.443 RESID 149 (D): CA 57.850 57.850 57.763 0.087 RESID 149 (D): CB 40.379 40.379 40.536 -0.157 RESID 149 (D): H 8.897 8.897 8.907 -0.010 RESID 150 (T): N 117.183 117.183 115.516 1.667 RESID 150 (T): HA 4.010 4.010 3.983 0.027 RESID 150 (T): C 175.220 175.220 175.934 -0.714 RESID 150 (T): CA 66.376 66.376 66.234 0.142 RESID 150 (T): CB 68.344 68.344 68.918 -0.574 RESID 150 (T): H 7.632 7.632 7.572 0.060 RESID 151 (F): N 122.603 122.603 121.454 1.149 RESID 151 (F): HA 4.423 4.423 3.493 0.930 RESID 151 (F): C 176.703 176.703 176.447 0.256 RESID 151 (F): CA 61.847 61.847 59.783 2.064 RESID 151 (F): CB 37.952 37.952 38.429 -0.477 RESID 151 (F): H 6.638 6.638 7.094 -0.456 RESID 152 (V): N 117.675 117.675 119.058 -1.383 RESID 152 (V): HA 3.065 3.065 3.431 -0.366 RESID 152 (V): C 178.313 178.313 178.554 -0.241 RESID 152 (V): CA 66.780 66.780 66.221 0.559 RESID 152 (V): CB 31.889 31.889 30.967 0.922 RESID 152 (V): H 7.840 7.840 8.630 -0.790 RESID 153 (E): N 120.159 120.159 118.255 1.904 RESID 153 (E): HA 3.925 3.925 4.027 -0.102 RESID 153 (E): C 178.157 178.157 177.304 0.853 RESID 153 (E): CA 59.292 59.292 58.444 0.848 RESID 153 (E): CB 29.569 29.569 29.474 0.095 RESID 153 (E): H 7.484 7.484 8.064 -0.580 RESID 154 (L): N 117.518 117.518 117.527 -0.009 RESID 154 (L): HA 4.054 4.054 3.992 0.062 RESID 154 (L): C 178.563 178.563 177.832 0.731 RESID 154 (L): CA 56.844 56.844 56.047 0.797 RESID 154 (L): CB 43.739 43.739 42.374 1.365 RESID 154 (L): H 7.701 7.701 7.176 0.525 RESID 155 (Y): N 116.466 116.466 115.872 0.594 RESID 155 (Y): HA 4.227 4.227 4.534 -0.307 RESID 155 (Y): C 176.835 176.835 175.478 1.357 RESID 155 (Y): CA 59.639 59.639 57.274 2.365 RESID 155 (Y): CB 38.891 38.891 39.317 -0.426 RESID 155 (Y): H 8.210 8.210 7.251 0.959 RESID 156 (G): N 108.677 108.677 109.267 -0.590 RESID 156 (G): C 173.893 173.893 174.077 -0.184 RESID 156 (G): CA 45.627 45.627 44.653 0.974 RESID 156 (G): H 8.125 8.125 7.548 0.577 RESID 157 (N): N 118.537 118.537 121.288 -2.751 RESID 157 (N): HA 4.640 4.640 4.449 0.191 RESID 157 (N): C 175.436 175.436 176.013 -0.577 RESID 157 (N): CA 53.482 53.482 54.755 -1.273 RESID 157 (N): CB 38.726 38.726 38.382 0.344 RESID 157 (N): H 8.429 8.429 8.567 -0.138 RESID 158 (N): N 119.251 119.251 117.441 1.810 RESID 158 (N): HA 4.634 4.634 4.511 0.123 RESID 158 (N): C 175.574 175.574 176.099 -0.525 RESID 158 (N): CA 53.845 53.845 54.552 -0.707 RESID 158 (N): CB 38.841 38.841 37.121 1.720 RESID 158 (N): H 8.444 8.444 7.899 0.545 RESID 159 (A): N 123.557 123.557 123.004 0.553 RESID 159 (A): HA 4.185 4.185 4.143 0.042 RESID 159 (A): C 178.451 178.451 179.067 -0.616 RESID 159 (A): CA 53.732 53.732 54.459 -0.728 RESID 159 (A): CB 18.793 18.793 18.391 0.402 RESID 159 (A): H 8.216 8.216 7.484 0.732 RESID 160 (A): N 121.918 121.918 120.704 1.214 RESID 160 (A): HA 4.236 4.236 4.210 0.026 RESID 160 (A): C 178.493 178.493 179.387 -0.894 RESID 160 (A): CA 53.131 53.131 54.055 -0.924 RESID 160 (A): CB 18.623 18.623 18.368 0.255 RESID 160 (A): H 8.159 8.159 7.444 0.715 RESID 161 (A): N 122.552 122.552 121.089 1.463 RESID 161 (A): HA 4.160 4.160 4.068 0.092 RESID 161 (A): C 178.993 178.993 179.441 -0.448 RESID 161 (A): CA 53.807 53.807 54.792 -0.985 RESID 161 (A): CB 18.845 18.845 18.376 0.469 RESID 161 (A): H 8.054 8.054 7.744 0.310 RESID 162 (E): N 118.709 118.709 117.020 1.689 RESID 162 (E): HA 4.175 4.175 4.033 0.142 RESID 162 (E): C 177.630 177.630 178.366 -0.736 RESID 162 (E): CA 57.788 57.788 58.416 -0.628 RESID 162 (E): CB 29.767 29.767 29.016 0.751 RESID 162 (E): H 8.330 8.330 8.214 0.116 RESID 163 (S): N 115.336 115.336 115.457 -0.121 RESID 163 (S): HA 4.378 4.378 4.383 -0.005 RESID 163 (S): C 175.241 175.241 175.358 -0.117 RESID 163 (S): CA 59.419 59.419 58.667 0.752 RESID 163 (S): CB 63.456 63.456 63.162 0.294 RESID 163 (S): H 8.122 8.122 7.678 0.444 RESID 164 (R): N 121.905 121.905 119.780 2.125 RESID 164 (R): HA 4.328 4.328 4.463 -0.135 RESID 164 (R): C 176.812 176.812 176.922 -0.110 RESID 164 (R): CA 56.772 56.772 55.869 0.903 RESID 164 (R): CB 30.508 30.508 30.161 0.347 RESID 164 (R): H 8.054 8.054 7.636 0.418 RESID 165 (K): N 121.165 121.165 121.125 0.040 RESID 165 (K): HA 4.247 4.247 4.253 -0.006 RESID 165 (K): C 177.580 177.580 178.115 -0.535 RESID 165 (K): CA 57.272 57.272 57.568 -0.296 RESID 165 (K): CB 32.845 32.845 32.178 0.667 RESID 165 (K): H 8.111 8.111 7.444 0.667 RESID 166 (G): N 109.466 109.466 108.475 0.991 RESID 166 (G): C 174.696 174.696 175.600 -0.904 RESID 166 (G): CA 45.691 45.691 46.912 -1.221 RESID 166 (G): H 8.444 8.444 8.246 0.198 RESID 167 (Q): N 119.704 119.704 121.135 -1.431 RESID 167 (Q): HA 4.342 4.342 4.055 0.287 RESID 167 (Q): C 176.093 176.093 178.368 -2.275 RESID 167 (Q): CA 56.161 56.161 58.821 -2.660 RESID 167 (Q): CB 29.403 29.403 28.511 0.892 RESID 167 (Q): H 8.143 8.143 7.839 0.304 RESID 168 (E): N 121.765 121.765 117.181 4.584 RESID 168 (E): HA 4.224 4.224 4.233 -0.009 RESID 168 (E): C 176.750 176.750 177.999 -1.249 RESID 168 (E): CA 57.344 57.344 57.801 -0.457 RESID 168 (E): CB 29.990 29.990 29.529 0.461 RESID 168 (E): H 8.526 8.526 7.828 0.698 RESID 169 (R): N 121.114 121.114 120.383 0.731 RESID 169 (R): HA 4.291 4.291 4.356 -0.065 RESID 169 (R): C 177.587 177.587 177.996 -0.409 RESID 169 (R): CA 56.338 56.338 58.447 -2.109 RESID 169 (R): CB 30.516 30.516 30.784 -0.268 RESID 169 (R): H 8.284 8.284 7.843 0.441 RESID 170 (L): N 122.853 122.853 116.658 6.195 RESID 170 (L): HA 4.399 4.399 4.318 0.081 RESID 170 (L): C 177.364 177.364 177.797 -0.433 RESID 170 (L): CA 55.290 55.290 57.385 -2.095 RESID 170 (L): CB 42.424 42.424 41.933 0.491 RESID 170 (L): H 8.181 8.181 8.178 0.003 RESID 171 (E): N 120.823 120.823 116.308 4.515 RESID 171 (E): C 176.255 176.255 177.431 -1.176 RESID 171 (E): CA 56.725 56.725 56.618 0.107 RESID 171 (E): CB 30.289 30.289 31.080 -0.791 RESID 171 (E): H 8.352 8.352 7.530 0.822 N HA C CA CB H RESID 3 (Q): ----- 0.168 1.096 -2.339 0.702 ----- RESID 4 (S): 2.118 0.326 -0.590 -2.164 0.824 0.096 RESID 5 (N): 1.781 0.078 -0.235 0.172 0.117 0.661 RESID 6 (R): -0.980 -0.134 -0.702 0.245 -0.586 0.674 RESID 7 (E): -1.850 -0.212 0.028 0.570 0.547 -0.082 RESID 8 (L): 0.483 -0.246 -0.768 0.392 0.236 -0.581 RESID 9 (V): -0.196 0.086 -0.825 1.849 0.592 0.638 RESID 10 (V): -3.066 -0.297 1.266 -0.671 0.133 -0.187 RESID 11 (D): 2.121 -0.185 -1.359 2.130 2.488 -0.279 RESID 12 (F): -0.794 -0.367 1.076 2.165 0.508 0.987 RESID 13 (L): -2.727 -0.004 0.385 0.437 0.275 0.415 RESID 14 (S): -1.039 0.172 0.667 1.330 -0.022 0.150 RESID 15 (Y): 1.119 0.204 0.934 -1.010 -0.415 0.640 RESID 16 (K): 0.889 -0.146 1.176 -0.988 -2.346 0.796 RESID 17 (L): -2.053 -0.003 0.934 0.017 -0.566 -0.081 RESID 18 (S): 3.304 0.167 1.286 0.296 -0.212 -0.022 RESID 19 (Q): 3.136 -0.065 0.601 0.819 0.043 0.246 RESID 20 (K): -0.767 0.111 -0.379 -0.780 0.333 -0.102 RESID 21 (G): -1.197 ----- -0.492 -0.163 ----- 0.272 RESID 22 (Y): 0.570 0.108 0.469 0.263 0.732 -0.247 RESID 23 (S): -0.881 0.132 -0.430 1.407 0.776 -0.025 RESID 24 (W): -1.316 -0.234 0.326 0.290 0.738 -0.022 RESID 25 (S): 0.746 0.043 -0.175 -0.010 0.576 -0.160 RESID 26 (Q): 0.133 -0.250 -0.285 -0.067 -0.165 0.229 RESID 27 (F): 0.301 -0.020 -0.926 -1.233 -0.453 0.145 RESID 28 (S): -0.862 -0.066 -0.192 1.304 -0.208 -0.308 RESID 29 (D): -4.108 -0.016 0.957 -0.470 1.116 -0.137 RESID 30 (V): -2.795 -0.201 -1.283 -0.575 -0.503 0.377 RESID 31 (E): 3.973 0.169 -0.970 -1.831 1.098 -0.044 RESID 32 (E): 4.639 0.070 -0.108 -0.432 1.329 -0.282 RESID 33 (N): 3.383 -0.155 1.318 0.752 -0.682 0.771 RESID 34 (R): 2.310 -0.232 1.002 0.418 0.372 -0.208 RESID 35 (T): 0.846 -0.108 -0.368 0.113 1.156 -0.101 RESID 36 (E): -3.482 -0.297 -0.020 1.253 -0.586 0.191 RESID 37 (A): 0.384 -0.028 -0.549 0.149 0.028 -0.064 RESID 38 (P): ----- -0.078 0.567 1.067 -0.342 ----- RESID 39 (E): 0.245 0.046 0.127 -0.204 0.819 0.145 RESID 40 (G): -3.686 ----- 0.040 0.808 ----- 0.113 RESID 41 (T): -7.429 0.525 -0.538 -3.719 0.811 -0.205 RESID 42 (E): 2.363 0.149 -1.075 -1.765 1.414 0.150 RESID 43 (S): -0.334 0.460 -0.421 -2.842 1.110 0.160 RESID 44 (E): 2.572 -0.064 -0.684 0.251 0.231 0.427 RESID 45 (A): -2.332 0.002 1.096 0.345 -0.113 0.985 RESID 46 (V): -0.574 -0.068 -0.238 0.744 0.493 -0.598 RESID 47 (K): -2.035 -0.119 0.387 0.428 0.709 -0.738 RESID 48 (Q): -2.316 -0.247 -0.053 0.205 -0.489 0.606 RESID 49 (A): -3.395 0.374 0.208 -0.159 0.589 -0.369 RESID 50 (L): 2.631 0.068 0.039 1.067 1.975 -0.102 RESID 51 (R): -1.390 -0.248 -0.073 1.297 0.788 0.504 RESID 52 (E): -1.868 0.057 1.339 0.885 0.336 -0.090 RESID 53 (A): 1.551 1.017 1.980 0.584 1.523 0.744 RESID 54 (G): 3.449 ----- -0.442 0.170 ----- 0.620 RESID 55 (D): 1.992 ----- 1.174 0.894 -1.363 0.822 RESID 56 (E): 0.308 0.009 -0.178 0.845 0.081 0.739 RESID 57 (F): 1.499 0.008 -0.401 -0.335 0.299 -0.246 RESID 58 (E): -2.745 -0.386 -0.575 -0.156 0.391 0.214 RESID 59 (L): -1.210 -0.066 1.236 0.048 0.767 0.192 RESID 60 (R): -0.086 -0.275 0.265 0.612 -0.469 0.738 RESID 61 (Y): 2.076 0.131 -1.149 0.103 -0.764 -0.279 RESID 62 (R): -2.385 -0.051 0.072 -0.911 0.185 -1.029 RESID 63 (R): ----- 0.030 -0.980 -1.637 -0.732 ----- RESID 64 (A): -0.907 -0.269 0.490 -0.019 0.107 0.482 RESID 65 (F): -4.444 0.428 0.077 -3.142 -0.634 -0.503 RESID 66 (S): 2.076 0.042 -0.384 -0.032 0.235 -0.480 RESID 67 (D): -1.865 -0.049 -0.080 -0.121 -0.729 0.924 RESID 68 (L): 1.686 0.164 0.105 0.368 0.572 -0.549 RESID 69 (T): -1.138 0.302 1.610 -0.048 0.354 0.105 RESID 70 (S): 0.727 0.023 -0.209 -0.562 0.447 0.443 RESID 71 (Q): -2.128 -0.057 -0.746 -0.446 0.358 0.280 RESID 72 (L): -0.186 0.051 -1.604 1.539 1.720 0.104 RESID 73 (H): ----- 0.245 -0.366 -2.015 -0.831 ----- RESID 74 (I): -7.185 -0.031 ----- 1.489 0.925 0.198 RESID 75 (T): -5.430 -0.451 ----- ----- ----- 0.014 RESID 77 (G): ----- ----- ----- -0.057 ----- ----- RESID 78 (T): 10.605 0.068 ----- ----- ----- 0.609 RESID 79 (A): ----- -0.004 0.506 0.711 0.295 ----- RESID 80 (Y): 1.125 1.565 -0.403 -0.088 0.152 0.331 RESID 81 (Q): -3.268 0.085 0.768 0.517 0.056 0.265 RESID 82 (S): -1.473 0.233 ----- 0.807 1.021 -0.439 RESID 83 (F): ----- -0.024 -1.438 0.562 0.385 ----- RESID 84 (E): 0.773 -0.067 -1.329 -0.158 1.417 0.308 RESID 85 (Q): -2.033 -0.052 0.811 0.812 0.022 -0.077 RESID 86 (V): 1.939 -0.143 -0.230 1.490 -0.585 0.152 RESID 87 (V): 1.755 -0.469 0.754 1.570 0.357 0.409 RESID 88 (N): -0.817 -0.293 1.914 -0.095 -1.475 0.143 RESID 89 (E): -0.855 -0.057 0.666 0.289 -0.387 -0.510 RESID 90 (L): 0.915 -0.160 -0.175 0.051 -0.272 0.144 RESID 91 (F): -5.674 0.462 -1.469 -3.664 0.203 -0.667 RESID 92 (R): 4.027 -0.252 0.146 2.037 0.225 -1.096 RESID 93 (D): 0.128 0.152 -0.500 0.534 -0.403 1.030 RESID 94 (G): 0.968 ----- -2.278 -0.524 ----- 0.155 RESID 95 (V): 1.739 0.112 0.118 -0.708 1.131 1.018 RESID 96 (N): -9.223 -0.356 -0.180 0.305 0.348 -1.361 RESID 97 (W): -1.142 0.249 -0.388 1.099 1.339 -0.177 RESID 98 (G): -0.529 ----- 1.580 0.598 ----- -0.209 RESID 99 (R): 0.249 0.012 -0.902 0.922 1.913 0.506 RESID 100 (I): 1.362 0.061 0.222 2.224 -0.488 0.751 RESID 101 (V): 1.189 0.033 0.287 1.096 0.699 0.772 RESID 102 (A): 0.013 -0.398 -0.687 0.655 1.044 0.086 RESID 103 (F): 0.306 -0.243 -1.045 -0.834 -0.657 0.188 RESID 104 (F): 3.279 -0.671 -0.224 2.492 -1.869 -0.178 RESID 105 (S): -0.689 -0.004 0.326 2.552 0.663 0.346 RESID 106 (F): 2.948 -0.223 -1.536 -0.059 0.661 0.751 RESID 107 (G): -0.115 ----- 0.306 0.854 ----- 0.187 RESID 108 (G): -0.943 ----- -0.510 1.267 ----- 0.751 RESID 109 (A): 1.307 -0.185 2.068 1.012 -1.019 0.683 RESID 110 (L): -0.544 0.062 1.020 -0.848 0.682 -0.264 RESID 111 (C): 2.815 -0.232 -0.940 1.837 0.294 -0.509 RESID 112 (V): -3.576 -0.525 -1.013 0.870 0.347 0.687 RESID 113 (E): 0.480 0.071 -0.671 0.051 0.492 0.144 RESID 114 (S): -2.908 -0.297 -0.644 0.900 -0.769 -0.176 RESID 115 (V): -0.550 -0.116 1.825 0.514 0.327 -0.113 RESID 116 (D): 1.901 0.046 0.775 0.777 -0.097 0.091 RESID 117 (K): -1.993 0.066 -0.351 -0.532 -0.330 0.389 RESID 118 (E): 0.572 0.188 0.383 -0.149 -0.281 -0.082 RESID 119 (M): 0.417 0.296 1.227 -0.769 1.173 0.123 RESID 120 (Q): -0.545 -0.386 -0.374 1.803 -0.987 0.985 RESID 121 (V): 2.211 0.232 -0.941 -0.986 -0.069 0.116 RESID 122 (L): -3.095 -0.084 -0.543 -2.296 -0.100 0.833 RESID 123 (V): 1.693 -0.236 -0.383 1.855 -0.032 -0.187 RESID 124 (S): -3.188 -0.291 0.863 -0.127 -0.654 0.777 RESID 125 (R): 3.050 -0.218 -1.939 0.641 0.716 -0.620 RESID 126 (I): -2.281 -0.115 0.766 0.058 0.414 0.045 RESID 127 (A): -1.614 0.040 0.322 0.251 0.575 0.191 RESID 128 (A): -0.737 0.070 1.442 0.379 -0.329 0.062 RESID 129 (W): 2.484 ----- 0.530 -1.804 0.603 1.013 RESID 130 (M): -0.540 -0.179 -0.629 0.439 2.702 0.558 RESID 131 (A): -1.017 -0.048 -3.389 0.762 -0.522 -0.162 RESID 132 (T): -0.212 -0.019 -1.511 -0.253 0.290 0.439 RESID 133 (Y): -0.132 -0.429 1.809 1.539 0.455 0.123 RESID 134 (L): -0.845 -0.114 -0.072 1.251 0.881 0.053 RESID 135 (N): 1.314 -0.210 -0.528 0.874 0.534 -0.142 RESID 136 (D): -1.966 -0.209 0.105 0.236 -0.670 0.072 RESID 137 (H): -5.015 0.255 -1.053 -1.339 -0.127 0.376 RESID 138 (L): -3.538 0.136 -1.650 -0.358 1.427 -0.859 RESID 139 (E): 1.315 0.392 -2.146 -0.732 0.516 -0.081 RESID 140 (P): ----- 0.070 0.467 0.615 -0.622 ----- RESID 141 (W): -0.850 -0.719 1.068 1.584 -0.504 -0.427 RESID 142 (I): 2.607 -0.391 0.877 0.805 0.880 0.270 RESID 143 (Q): -2.449 0.021 0.743 -0.173 -0.064 -0.103 RESID 144 (E): 0.172 0.086 -0.849 -0.518 0.715 -0.178 RESID 145 (N): 1.315 -0.205 -1.108 0.687 -0.608 -0.160 RESID 146 (G): -1.880 ----- 1.727 0.760 ----- -0.611 RESID 147 (G): 0.902 ----- -2.028 0.109 ----- 0.778 RESID 148 (W): -3.983 0.057 0.919 0.641 0.329 0.129 RESID 149 (D): -0.102 0.162 1.443 0.087 -0.157 -0.010 RESID 150 (T): 1.667 0.027 -0.714 0.142 -0.574 0.060 RESID 151 (F): 1.149 0.930 0.256 2.064 -0.477 -0.456 RESID 152 (V): -1.383 -0.366 -0.241 0.559 0.922 -0.790 RESID 153 (E): 1.904 -0.102 0.853 0.848 0.095 -0.580 RESID 154 (L): -0.009 0.062 0.731 0.797 1.365 0.525 RESID 155 (Y): 0.594 -0.307 1.357 2.365 -0.426 0.959 RESID 156 (G): -0.590 ----- -0.184 0.974 ----- 0.577 RESID 157 (N): -2.751 0.191 -0.577 -1.273 0.344 -0.138 RESID 158 (N): 1.810 0.123 -0.525 -0.707 1.720 0.545 RESID 159 (A): 0.553 0.042 -0.616 -0.728 0.402 0.732 RESID 160 (A): 1.214 0.026 -0.894 -0.924 0.255 0.715 RESID 161 (A): 1.463 0.092 -0.448 -0.985 0.469 0.310 RESID 162 (E): 1.689 0.142 -0.736 -0.628 0.751 0.116 RESID 163 (S): -0.121 -0.005 -0.117 0.752 0.294 0.444 RESID 164 (R): 2.125 -0.135 -0.110 0.903 0.347 0.418 RESID 165 (K): 0.040 -0.006 -0.535 -0.296 0.667 0.667 RESID 166 (G): 0.991 ----- -0.904 -1.221 ----- 0.198 RESID 167 (Q): -1.431 0.287 -2.275 -2.660 0.892 0.304 RESID 168 (E): 4.584 -0.009 -1.249 -0.457 0.461 0.698 RESID 169 (R): 0.731 -0.065 -0.409 -2.109 -0.268 0.441 RESID 170 (L): 6.195 0.081 -0.433 -2.095 0.491 0.003 RESID 171 (E): 4.515 ----- -1.176 0.107 -0.791 0.822 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 161 Average Difference: 0.065 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 178 Average Difference: -0.009 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 163 Average Difference: 0.078 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 167 Average Difference: -0.134 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 155 Average Difference: -0.253 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 161 Average Difference: -0.145 +/- 0.473 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 117.350 4.913 RESID 2 (S): HA 4.270 4.270 4.467 -0.197 RESID 2 (S): CA 59.961 59.961 60.580 -0.619 RESID 2 (S): CB 64.958 64.958 62.946 2.012 RESID 2 (S): H 7.955 7.955 8.442 -0.487 RESID 3 (Q): HA 4.387 4.387 4.272 0.115 RESID 3 (Q): C 179.078 179.078 178.190 0.888 RESID 3 (Q): CA 56.616 56.616 58.219 -1.603 RESID 3 (Q): CB 29.224 29.224 28.467 0.757 RESID 4 (S): N 117.102 117.102 114.880 2.222 RESID 4 (S): HA 4.465 4.465 4.485 -0.020 RESID 4 (S): C 175.930 175.930 176.230 -0.300 RESID 4 (S): CA 58.994 58.994 60.462 -1.468 RESID 4 (S): CB 63.490 63.490 62.847 0.643 RESID 4 (S): H 8.647 8.647 7.526 1.121 RESID 5 (N): N 122.476 122.476 119.097 3.379 RESID 5 (N): HA 4.744 4.744 4.732 0.012 RESID 5 (N): C 177.378 177.378 177.526 -0.148 RESID 5 (N): CA 56.150 56.150 55.221 0.929 RESID 5 (N): CB 38.363 38.363 38.833 -0.470 RESID 5 (N): H 8.603 8.603 7.901 0.702 RESID 6 (R): N 120.024 120.024 121.433 -1.409 RESID 6 (R): HA 3.927 3.927 4.039 -0.112 RESID 6 (R): C 177.331 177.331 177.749 -0.418 RESID 6 (R): CA 59.861 59.861 59.528 0.333 RESID 6 (R): CB 29.756 29.756 30.075 -0.319 RESID 6 (R): H 8.252 8.252 8.185 0.067 RESID 7 (E): N 117.799 117.799 119.499 -1.700 RESID 7 (E): HA 3.907 3.907 4.017 -0.110 RESID 7 (E): C 179.388 179.388 179.048 0.340 RESID 7 (E): CA 59.380 59.380 59.502 -0.122 RESID 7 (E): CB 29.624 29.624 29.209 0.415 RESID 7 (E): H 7.953 7.953 7.930 0.023 RESID 8 (L): N 119.794 119.794 117.661 2.133 RESID 8 (L): HA 3.875 3.875 4.143 -0.268 RESID 8 (L): C 178.368 178.368 178.450 -0.082 RESID 8 (L): CA 58.116 58.116 56.871 1.245 RESID 8 (L): CB 41.926 41.926 41.892 0.034 RESID 8 (L): H 7.726 7.726 7.396 0.330 RESID 9 (V): N 117.818 117.818 117.668 0.150 RESID 9 (V): HA 3.678 3.678 3.541 0.137 RESID 9 (V): C 177.085 177.085 177.425 -0.340 RESID 9 (V): CA 67.766 67.766 65.366 2.400 RESID 9 (V): CB 32.429 32.429 31.801 0.628 RESID 9 (V): H 7.765 7.765 7.146 0.619 RESID 10 (V): N 117.317 117.317 120.720 -3.403 RESID 10 (V): HA 2.926 2.926 3.256 -0.330 RESID 10 (V): C 178.588 178.588 177.817 0.771 RESID 10 (V): CA 67.029 67.029 67.019 0.010 RESID 10 (V): CB 31.401 31.401 30.841 0.560 RESID 10 (V): H 8.333 8.333 8.537 -0.204 RESID 11 (D): N 120.859 120.859 118.221 2.638 RESID 11 (D): HA 4.083 4.083 4.239 -0.156 RESID 11 (D): C 177.495 177.495 178.058 -0.563 RESID 11 (D): CA 58.947 58.947 56.583 2.364 RESID 11 (D): CB 43.345 43.345 40.928 2.417 RESID 11 (D): H 8.070 8.070 8.072 -0.002 RESID 12 (F): N 120.293 120.293 119.275 1.018 RESID 12 (F): HA 3.953 3.953 4.425 -0.472 RESID 12 (F): C 178.083 178.083 176.676 1.407 RESID 12 (F): CA 63.221 63.221 60.759 2.462 RESID 12 (F): CB 40.134 40.134 40.316 -0.181 RESID 12 (F): H 8.327 8.327 7.405 0.922 RESID 13 (L): N 116.845 116.845 120.206 -3.361 RESID 13 (L): HA 3.990 3.990 3.842 0.148 RESID 13 (L): C 179.454 179.454 178.727 0.727 RESID 13 (L): CA 58.291 58.291 57.783 0.508 RESID 13 (L): CB 41.739 41.739 41.184 0.555 RESID 13 (L): H 8.907 8.907 8.795 0.112 RESID 14 (S): N 114.306 114.306 114.374 -0.068 RESID 14 (S): HA 4.257 4.257 4.039 0.218 RESID 14 (S): C 177.281 177.281 176.287 0.994 RESID 14 (S): CA 62.641 62.641 61.435 1.206 RESID 14 (S): CB 62.594 62.594 62.777 -0.183 RESID 14 (S): H 8.503 8.503 8.177 0.326 RESID 15 (Y): N 124.988 124.988 122.018 2.970 RESID 15 (Y): HA 4.388 4.388 4.182 0.206 RESID 15 (Y): C 178.247 178.247 177.029 1.218 RESID 15 (Y): CA 60.311 60.311 61.700 -1.389 RESID 15 (Y): CB 37.990 37.990 38.228 -0.238 RESID 15 (Y): H 8.252 8.252 7.546 0.706 RESID 16 (K): N 120.256 120.256 118.543 1.713 RESID 16 (K): HA 3.829 3.829 3.835 -0.006 RESID 16 (K): C 180.272 180.272 179.129 1.143 RESID 16 (K): CA 57.063 57.063 58.434 -1.371 RESID 16 (K): CB 29.849 29.849 31.678 -1.829 RESID 16 (K): H 8.331 8.331 7.421 0.910 RESID 17 (L): N 118.564 118.564 120.537 -1.973 RESID 17 (L): HA 4.075 4.075 4.127 -0.052 RESID 17 (L): C 179.917 179.917 178.993 0.924 RESID 17 (L): CA 58.693 58.693 58.535 0.158 RESID 17 (L): CB 41.178 41.178 41.823 -0.645 RESID 17 (L): H 8.726 8.726 8.263 0.463 RESID 18 (S): N 117.861 117.861 114.849 3.012 RESID 18 (S): HA 4.696 4.696 4.354 0.342 RESID 18 (S): C 178.612 178.612 176.550 2.062 RESID 18 (S): CA 61.783 61.783 61.259 0.524 RESID 18 (S): CB 62.613 62.613 63.079 -0.466 RESID 18 (S): H 8.394 8.394 8.290 0.104 RESID 19 (Q): N 122.899 122.899 120.247 2.652 RESID 19 (Q): HA 4.017 4.017 3.976 0.041 RESID 19 (Q): C 177.237 177.237 177.255 -0.018 RESID 19 (Q): CA 58.536 58.536 57.901 0.635 RESID 19 (Q): CB 28.795 28.795 28.378 0.417 RESID 19 (Q): H 7.691 7.691 7.555 0.136 RESID 20 (K): N 116.425 116.425 116.658 -0.233 RESID 20 (K): HA 4.425 4.425 4.227 0.198 RESID 20 (K): C 175.581 175.581 175.962 -0.381 RESID 20 (K): CA 54.032 54.032 55.730 -1.698 RESID 20 (K): CB 32.659 32.659 32.194 0.465 RESID 20 (K): H 7.268 7.268 7.416 -0.148 RESID 21 (G): N 105.593 105.593 107.206 -1.613 RESID 21 (G): C 174.012 174.012 173.907 0.105 RESID 21 (G): CA 45.316 45.316 45.004 0.312 RESID 21 (G): H 7.620 7.620 7.438 0.182 RESID 22 (Y): N 119.884 119.884 119.414 0.470 RESID 22 (Y): HA 5.047 5.047 4.861 0.186 RESID 22 (Y): C 175.024 175.024 174.662 0.362 RESID 22 (Y): CA 55.645 55.645 55.674 -0.029 RESID 22 (Y): CB 40.969 40.969 40.956 0.014 RESID 22 (Y): H 7.892 7.892 8.226 -0.334 RESID 23 (S): N 115.410 115.410 118.539 -3.129 RESID 23 (S): HA 4.863 4.863 4.704 0.159 RESID 23 (S): C 174.483 174.483 174.998 -0.515 RESID 23 (S): CA 56.776 56.776 56.866 -0.090 RESID 23 (S): CB 64.778 64.778 63.583 1.195 RESID 23 (S): H 8.561 8.561 8.682 -0.121 RESID 24 (W): N 127.533 127.533 128.576 -1.043 RESID 24 (W): HA 4.346 4.346 4.393 -0.047 RESID 24 (W): C 176.876 176.876 176.595 0.281 RESID 24 (W): CA 60.051 60.051 61.063 -1.012 RESID 24 (W): CB 30.824 30.824 29.393 1.431 RESID 24 (W): H 9.026 9.026 9.056 -0.030 RESID 25 (S): N 112.236 112.236 112.013 0.223 RESID 25 (S): HA 4.104 4.104 4.058 0.046 RESID 25 (S): C 175.164 175.164 175.066 0.098 RESID 25 (S): CA 60.033 60.033 59.920 0.113 RESID 25 (S): CB 62.931 62.931 62.484 0.447 RESID 25 (S): H 8.236 8.236 8.339 -0.103 RESID 26 (Q): N 119.530 119.530 119.021 0.509 RESID 26 (Q): HA 3.895 3.895 4.087 -0.192 RESID 26 (Q): C 176.075 176.075 176.670 -0.595 RESID 26 (Q): CA 56.959 56.959 57.119 -0.160 RESID 26 (Q): CB 28.764 28.764 28.536 0.228 RESID 26 (Q): H 7.467 7.467 7.209 0.258 RESID 27 (F): N 116.668 116.668 116.758 -0.090 RESID 27 (F): HA 4.594 4.594 4.512 0.082 RESID 27 (F): C 175.107 175.107 176.213 -1.106 RESID 27 (F): CA 56.629 56.629 57.562 -0.933 RESID 27 (F): CB 39.909 39.909 40.032 -0.123 RESID 27 (F): H 7.343 7.343 7.325 0.018 RESID 28 (S): N 114.121 114.121 115.699 -1.578 RESID 28 (S): HA 4.151 4.151 4.199 -0.048 RESID 28 (S): C 173.703 173.703 174.035 -0.332 RESID 28 (S): CA 57.662 57.662 57.595 0.067 RESID 28 (S): CB 63.931 63.931 64.313 -0.382 RESID 28 (S): H 7.336 7.336 7.576 -0.240 RESID 29 (D): N 122.733 122.733 122.419 0.314 RESID 29 (D): HA 4.601 4.601 4.841 -0.240 RESID 29 (D): C 176.320 176.320 175.552 0.768 RESID 29 (D): CA 54.194 54.194 53.863 0.331 RESID 29 (D): CB 41.145 41.145 41.285 -0.140 RESID 29 (D): H 8.370 8.370 8.472 -0.102 RESID 30 (V): N 119.197 119.197 122.081 -2.884 RESID 30 (V): HA 4.096 4.096 3.891 0.205 RESID 30 (V): C 176.232 176.232 177.588 -1.356 RESID 30 (V): CA 62.417 62.417 64.998 -2.581 RESID 30 (V): CB 33.024 33.024 32.789 0.235 RESID 30 (V): H 7.968 7.968 8.149 -0.181 RESID 31 (E): N 124.470 124.470 117.937 6.533 RESID 31 (E): HA 4.260 4.260 4.205 0.055 RESID 31 (E): C 176.526 176.526 176.807 -0.281 RESID 31 (E): CA 56.706 56.706 58.256 -1.550 RESID 31 (E): CB 30.250 30.250 29.086 1.164 RESID 31 (E): H 8.502 8.502 8.550 -0.048 RESID 32 (E): N 122.145 122.145 117.879 4.266 RESID 32 (E): HA 4.233 4.233 4.391 -0.158 RESID 32 (E): C 176.172 176.172 175.382 0.790 RESID 32 (E): CA 56.732 56.732 55.983 0.749 RESID 32 (E): CB 30.643 30.643 29.303 1.340 RESID 32 (E): H 8.426 8.426 8.388 0.038 RESID 33 (N): N 119.562 119.562 118.064 1.498 RESID 33 (N): HA 4.708 4.708 4.761 -0.053 RESID 33 (N): C 174.983 174.983 173.663 1.320 RESID 33 (N): CA 53.360 53.360 53.469 -0.109 RESID 33 (N): CB 38.994 38.994 40.264 -1.270 RESID 33 (N): H 8.503 8.503 7.418 1.085 RESID 34 (R): N 122.040 122.040 125.655 -3.615 RESID 34 (R): HA 4.411 4.411 4.297 0.114 RESID 34 (R): C 176.470 176.470 175.416 1.054 RESID 34 (R): CA 56.151 56.151 56.715 -0.564 RESID 34 (R): CB 30.891 30.891 29.220 1.671 RESID 34 (R): H 8.330 8.330 8.693 -0.363 RESID 35 (T): N 115.850 115.850 114.844 1.006 RESID 35 (T): HA 4.329 4.329 4.556 -0.227 RESID 35 (T): C 174.429 174.429 173.728 0.701 RESID 35 (T): CA 62.079 62.079 61.212 0.867 RESID 35 (T): CB 69.825 69.825 70.128 -0.303 RESID 35 (T): H 8.283 8.283 8.407 -0.124 RESID 36 (E): N 123.074 123.074 124.188 -1.114 RESID 36 (E): HA 4.311 4.311 4.604 -0.293 RESID 36 (E): C 175.641 175.641 174.693 0.948 RESID 36 (E): CA 56.396 56.396 54.297 2.099 RESID 36 (E): CB 30.379 30.379 30.685 -0.306 RESID 36 (E): H 8.402 8.402 8.227 0.175 RESID 37 (A): N 126.190 126.190 123.384 2.806 RESID 37 (A): HA 4.613 4.613 4.593 0.020 RESID 37 (A): C 175.419 175.419 175.967 -0.548 RESID 37 (A): CA 50.532 50.532 50.595 -0.063 RESID 37 (A): CB 18.633 18.633 18.327 0.306 RESID 37 (A): H 8.314 8.314 8.306 0.008 RESID 38 (P): HA 4.427 4.427 4.549 -0.122 RESID 38 (P): C 177.029 177.029 176.229 0.800 RESID 38 (P): CA 63.216 63.216 61.706 1.510 RESID 38 (P): CB 32.134 32.134 32.526 -0.392 RESID 39 (E): N 121.295 121.295 119.110 2.185 RESID 39 (E): HA 4.301 4.301 4.277 0.024 RESID 39 (E): C 177.079 177.079 176.379 0.700 RESID 39 (E): CA 56.836 56.836 56.296 0.540 RESID 39 (E): CB 30.441 30.441 28.970 1.471 RESID 39 (E): H 8.640 8.640 8.564 0.076 RESID 40 (G): N 110.317 110.317 113.283 -2.966 RESID 40 (G): C 174.602 174.602 174.645 -0.043 RESID 40 (G): CA 45.485 45.485 44.790 0.695 RESID 40 (G): H 8.521 8.521 8.285 0.236 RESID 41 (T): N 113.178 113.178 122.458 -9.280 RESID 41 (T): HA 4.385 4.385 3.985 0.400 RESID 41 (T): C 175.499 175.499 176.264 -0.765 RESID 41 (T): CA 62.273 62.273 65.698 -3.425 RESID 41 (T): CB 69.917 69.917 69.038 0.879 RESID 41 (T): H 8.268 8.268 7.946 0.322 RESID 42 (E): N 123.140 123.140 121.697 1.443 RESID 42 (E): HA 4.371 4.371 4.134 0.237 RESID 42 (E): C 177.161 177.161 178.485 -1.324 RESID 42 (E): CA 57.492 57.492 58.914 -1.422 RESID 42 (E): CB 29.924 29.924 29.223 0.701 RESID 42 (E): H 8.847 8.847 8.739 0.108 RESID 43 (S): N 115.679 115.679 115.363 0.316 RESID 43 (S): HA 4.430 4.430 3.886 0.544 RESID 43 (S): C 175.673 175.673 176.312 -0.639 RESID 43 (S): CA 58.925 58.925 61.773 -2.848 RESID 43 (S): CB 63.710 63.710 62.841 0.869 RESID 43 (S): H 8.510 8.510 8.652 -0.142 RESID 44 (E): N 123.102 123.102 120.681 2.421 RESID 44 (E): HA 3.992 3.992 3.962 0.030 RESID 44 (E): C 177.924 177.924 178.471 -0.547 RESID 44 (E): CA 59.074 59.074 59.011 0.063 RESID 44 (E): CB 29.413 29.413 29.409 0.004 RESID 44 (E): H 8.350 8.350 7.754 0.596 RESID 45 (A): N 120.958 120.958 122.353 -1.395 RESID 45 (A): HA 4.131 4.131 4.219 -0.088 RESID 45 (A): C 180.641 180.641 179.229 1.412 RESID 45 (A): CA 55.157 55.157 54.780 0.377 RESID 45 (A): CB 18.575 18.575 18.618 -0.043 RESID 45 (A): H 8.227 8.227 7.838 0.389 RESID 46 (V): N 118.867 118.867 119.358 -0.491 RESID 46 (V): HA 3.496 3.496 3.482 0.014 RESID 46 (V): C 176.724 176.724 176.919 -0.195 RESID 46 (V): CA 66.189 66.189 65.754 0.435 RESID 46 (V): CB 31.811 31.811 31.202 0.609 RESID 46 (V): H 7.569 7.569 7.785 -0.216 RESID 47 (K): N 117.922 117.922 119.757 -1.835 RESID 47 (K): HA 3.719 3.719 3.776 -0.057 RESID 47 (K): C 178.888 178.888 178.612 0.276 RESID 47 (K): CA 59.801 59.801 59.942 -0.141 RESID 47 (K): CB 32.514 32.514 32.128 0.386 RESID 47 (K): H 7.437 7.437 8.331 -0.894 RESID 48 (Q): N 116.490 116.490 118.606 -2.116 RESID 48 (Q): HA 3.712 3.712 4.041 -0.329 RESID 48 (Q): C 177.625 177.625 177.663 -0.038 RESID 48 (Q): CA 59.027 59.027 58.130 0.897 RESID 48 (Q): CB 28.103 28.103 28.043 0.060 RESID 48 (Q): H 8.168 8.168 7.446 0.722 RESID 49 (A): N 120.362 120.362 123.636 -3.274 RESID 49 (A): HA 4.227 4.227 3.803 0.424 RESID 49 (A): C 179.807 179.807 179.301 0.506 RESID 49 (A): CA 54.930 54.930 55.038 -0.108 RESID 49 (A): CB 18.708 18.708 18.148 0.560 RESID 49 (A): H 7.789 7.789 8.099 -0.310 RESID 50 (L): N 120.591 120.591 117.364 3.227 RESID 50 (L): HA 4.151 4.151 3.986 0.165 RESID 50 (L): C 179.225 179.225 179.264 -0.039 RESID 50 (L): CA 58.581 58.581 57.041 1.540 RESID 50 (L): CB 42.279 42.279 40.056 2.223 RESID 50 (L): H 8.491 8.491 8.642 -0.151 RESID 51 (R): N 118.934 118.934 119.852 -0.918 RESID 51 (R): HA 3.772 3.772 4.121 -0.349 RESID 51 (R): C 178.618 178.618 179.038 -0.420 RESID 51 (R): CA 60.954 60.954 58.838 2.116 RESID 51 (R): CB 30.888 30.888 29.516 1.372 RESID 51 (R): H 8.170 8.170 7.946 0.224 RESID 52 (E): N 116.532 116.532 118.993 -2.461 RESID 52 (E): HA 4.156 4.156 4.153 0.003 RESID 52 (E): C 179.937 179.937 178.720 1.217 RESID 52 (E): CA 59.383 59.383 58.558 0.825 RESID 52 (E): CB 29.640 29.640 29.285 0.355 RESID 52 (E): H 7.914 7.914 7.808 0.106 RESID 53 (A): N 123.226 123.226 121.838 1.388 RESID 53 (A): HA 4.473 4.473 3.834 0.639 RESID 53 (A): C 181.683 181.683 179.809 1.874 RESID 53 (A): CA 55.114 55.114 54.844 0.270 RESID 53 (A): CB 19.476 19.476 18.070 1.406 RESID 53 (A): H 8.902 8.902 8.133 0.769 RESID 54 (G): N 108.711 108.711 106.562 2.149 RESID 54 (G): C 175.330 175.330 175.799 -0.469 RESID 54 (G): CA 47.111 47.111 47.194 -0.083 RESID 54 (G): H 9.186 9.186 8.563 0.623 RESID 55 (D): N 122.891 122.891 121.718 1.173 RESID 55 (D): C 179.023 179.023 177.914 1.109 RESID 55 (D): CA 57.752 57.752 57.347 0.405 RESID 55 (D): CB 39.839 39.839 40.983 -1.144 RESID 55 (D): H 8.224 8.224 7.745 0.479 RESID 56 (E): N 120.753 120.753 119.880 0.873 RESID 56 (E): HA 4.180 4.180 4.068 0.112 RESID 56 (E): C 178.472 178.472 178.688 -0.216 RESID 56 (E): CA 59.600 59.600 59.026 0.574 RESID 56 (E): CB 29.782 29.782 29.887 -0.105 RESID 56 (E): H 8.282 8.282 7.853 0.429 RESID 57 (F): N 121.604 121.604 120.205 1.399 RESID 57 (F): HA 4.341 4.341 4.231 0.110 RESID 57 (F): C 177.008 177.008 177.488 -0.480 RESID 57 (F): CA 61.915 61.915 61.967 -0.052 RESID 57 (F): CB 40.025 40.025 39.576 0.449 RESID 57 (F): H 8.671 8.671 8.689 -0.018 RESID 58 (E): N 116.765 116.765 117.591 -0.826 RESID 58 (E): HA 3.667 3.667 4.028 -0.361 RESID 58 (E): C 177.661 177.661 178.066 -0.405 RESID 58 (E): CA 58.795 58.795 58.729 0.066 RESID 58 (E): CB 29.783 29.783 29.590 0.193 RESID 58 (E): H 8.136 8.136 8.203 -0.067 RESID 59 (L): N 117.344 117.344 119.072 -1.728 RESID 59 (L): HA 4.201 4.201 4.178 0.023 RESID 59 (L): C 178.953 178.953 177.486 1.467 RESID 59 (L): CA 56.973 56.973 56.505 0.467 RESID 59 (L): CB 42.976 42.976 42.123 0.853 RESID 59 (L): H 7.513 7.513 7.536 -0.023 RESID 60 (R): N 117.779 117.779 116.327 1.452 RESID 60 (R): HA 3.957 3.957 4.148 -0.191 RESID 60 (R): C 177.342 177.342 176.757 0.585 RESID 60 (R): CA 57.901 57.901 56.694 1.207 RESID 60 (R): CB 31.153 31.153 31.368 -0.215 RESID 60 (R): H 8.072 8.072 7.411 0.661 RESID 61 (Y): N 119.056 119.056 116.124 2.932 RESID 61 (Y): HA 4.744 4.744 4.761 -0.017 RESID 61 (Y): C 175.214 175.214 175.461 -0.247 RESID 61 (Y): CA 56.294 56.294 55.368 0.926 RESID 61 (Y): CB 37.024 37.024 37.584 -0.560 RESID 61 (Y): H 8.050 8.050 8.045 0.005 RESID 62 (R): N 119.956 119.956 122.924 -2.968 RESID 62 (R): HA 4.058 4.058 4.088 -0.030 RESID 62 (R): C 178.183 178.183 177.767 0.416 RESID 62 (R): CA 59.025 59.025 60.088 -1.063 RESID 62 (R): CB 30.139 30.139 30.599 -0.460 RESID 62 (R): H 7.419 7.419 8.435 -1.016 RESID 63 (R): HA 4.222 4.222 4.098 0.124 RESID 63 (R): C 177.387 177.387 178.242 -0.855 RESID 63 (R): CA 57.730 57.730 59.286 -1.556 RESID 63 (R): CB 29.179 29.179 29.238 -0.059 RESID 64 (A): N 122.003 122.003 122.258 -0.255 RESID 64 (A): HA 4.100 4.100 4.244 -0.144 RESID 64 (A): C 179.975 179.975 179.618 0.357 RESID 64 (A): CA 54.579 54.579 54.588 -0.009 RESID 64 (A): CB 18.636 18.636 18.413 0.223 RESID 64 (A): H 7.868 7.868 7.892 -0.024 RESID 65 (F): N 115.858 115.858 119.598 -3.740 RESID 65 (F): HA 4.800 4.800 4.489 0.311 RESID 65 (F): C 177.376 177.376 177.664 -0.288 RESID 65 (F): CA 58.222 58.222 61.402 -3.180 RESID 65 (F): CB 38.877 38.877 39.505 -0.628 RESID 65 (F): H 8.579 8.579 8.281 0.298 RESID 66 (S): N 116.942 116.942 115.642 1.300 RESID 66 (S): HA 4.223 4.223 4.294 -0.071 RESID 66 (S): C 176.472 176.472 175.579 0.893 RESID 66 (S): CA 61.764 61.764 61.505 0.258 RESID 66 (S): CB 63.012 63.012 62.739 0.273 RESID 66 (S): H 8.232 8.232 8.727 -0.495 RESID 67 (D): N 121.623 121.623 121.499 0.124 RESID 67 (D): HA 4.487 4.487 4.607 -0.120 RESID 67 (D): C 178.404 178.404 177.676 0.728 RESID 67 (D): CA 56.827 56.827 56.043 0.784 RESID 67 (D): CB 40.176 40.176 41.371 -1.195 RESID 67 (D): H 8.476 8.476 7.632 0.844 RESID 68 (L): N 121.200 121.200 119.968 1.232 RESID 68 (L): HA 4.104 4.104 4.107 -0.003 RESID 68 (L): C 179.046 179.046 177.783 1.263 RESID 68 (L): CA 57.972 57.972 57.267 0.705 RESID 68 (L): CB 42.555 42.555 41.992 0.562 RESID 68 (L): H 7.889 7.889 8.562 -0.673 RESID 69 (T): N 110.282 110.282 110.405 -0.123 RESID 69 (T): HA 4.086 4.086 3.717 0.369 RESID 69 (T): C 177.457 177.457 175.951 1.506 RESID 69 (T): CA 65.839 65.839 65.086 0.753 RESID 69 (T): CB 68.442 68.442 68.108 0.334 RESID 69 (T): H 8.493 8.493 7.545 0.948 RESID 70 (S): N 116.582 116.582 115.879 0.703 RESID 70 (S): HA 4.330 4.330 4.124 0.206 RESID 70 (S): C 175.607 175.607 176.796 -1.189 RESID 70 (S): CA 60.676 60.676 61.195 -0.519 RESID 70 (S): CB 63.301 63.301 62.911 0.390 RESID 70 (S): H 7.754 7.754 7.953 -0.199 RESID 71 (Q): N 119.129 119.129 121.397 -2.268 RESID 71 (Q): HA 4.108 4.108 4.164 -0.056 RESID 71 (Q): C 176.338 176.338 176.664 -0.326 RESID 71 (Q): CA 57.407 57.407 57.650 -0.243 RESID 71 (Q): CB 29.533 29.533 28.769 0.764 RESID 71 (Q): H 7.754 7.754 7.546 0.208 RESID 72 (L): N 118.804 118.804 118.075 0.729 RESID 72 (L): HA 4.312 4.312 4.473 -0.161 RESID 72 (L): C 174.285 174.285 175.873 -1.588 RESID 72 (L): CA 55.437 55.437 53.468 1.969 RESID 72 (L): CB 43.888 43.888 42.070 1.818 RESID 72 (L): H 7.577 7.577 7.278 0.299 RESID 73 (H): HA 4.644 4.644 4.604 0.040 RESID 73 (H): C 174.452 174.452 175.362 -0.910 RESID 73 (H): CA 54.964 54.964 56.635 -1.671 RESID 73 (H): CB 28.747 28.747 29.314 -0.567 RESID 74 (I): N 122.470 122.470 129.336 -6.866 RESID 74 (I): HA 4.207 4.207 4.120 0.087 RESID 74 (I): CA 61.962 61.962 61.063 0.899 RESID 74 (I): CB 38.952 38.952 38.018 0.934 RESID 74 (I): H 8.767 8.767 8.836 -0.069 RESID 75 (T): N 120.535 120.535 122.544 -2.009 RESID 75 (T): HA 4.325 4.325 4.691 -0.366 RESID 75 (T): H 7.953 7.953 8.463 -0.510 RESID 77 (G): CA 44.791 44.791 44.879 -0.088 RESID 78 (T): N 130.040 130.040 119.995 10.045 RESID 78 (T): HA 4.147 4.147 4.113 0.034 RESID 78 (T): H 8.795 8.795 8.130 0.665 RESID 79 (A): HA 4.827 4.827 3.693 1.134 RESID 79 (A): C 177.644 177.644 177.171 0.473 RESID 79 (A): CA 51.117 51.117 50.571 0.546 RESID 79 (A): CB 21.518 21.518 19.883 1.635 RESID 80 (Y): N 121.374 121.374 119.487 1.887 RESID 80 (Y): HA 4.648 4.648 3.713 0.935 RESID 80 (Y): C 176.560 176.560 177.089 -0.529 RESID 80 (Y): CA 60.846 60.846 61.152 -0.306 RESID 80 (Y): CB 38.165 38.165 37.930 0.235 RESID 80 (Y): H 8.858 8.858 8.125 0.733 RESID 81 (Q): N 115.124 115.124 118.672 -3.548 RESID 81 (Q): HA 3.802 3.802 3.839 -0.037 RESID 81 (Q): C 178.330 178.330 177.953 0.377 RESID 81 (Q): CA 59.911 59.911 58.968 0.944 RESID 81 (Q): CB 28.016 28.016 27.775 0.241 RESID 81 (Q): H 8.532 8.532 8.501 0.031 RESID 82 (S): N 114.423 114.423 115.394 -0.971 RESID 82 (S): HA 4.253 4.253 4.193 0.060 RESID 82 (S): CA 62.089 62.089 60.718 1.371 RESID 82 (S): CB 63.338 63.338 63.030 0.308 RESID 82 (S): H 7.356 7.356 7.514 -0.158 RESID 83 (F): HA 3.937 3.937 4.063 -0.126 RESID 83 (F): C 175.136 175.136 176.420 -1.284 RESID 83 (F): CA 61.335 61.335 60.820 0.515 RESID 83 (F): CB 39.433 39.433 39.312 0.121 RESID 84 (E): N 119.917 119.917 118.772 1.145 RESID 84 (E): HA 3.331 3.331 3.425 -0.094 RESID 84 (E): C 177.012 177.012 178.266 -1.254 RESID 84 (E): CA 59.146 59.146 59.287 -0.141 RESID 84 (E): CB 30.460 30.460 28.860 1.600 RESID 84 (E): H 8.659 8.659 8.295 0.364 RESID 85 (Q): N 115.027 115.027 117.176 -2.149 RESID 85 (Q): HA 3.888 3.888 3.949 -0.061 RESID 85 (Q): C 178.571 178.571 177.875 0.696 RESID 85 (Q): CA 59.103 59.103 58.267 0.836 RESID 85 (Q): CB 28.586 28.586 28.482 0.104 RESID 85 (Q): H 7.592 7.592 7.613 -0.021 RESID 86 (V): N 118.481 118.481 116.590 1.891 RESID 86 (V): HA 3.644 3.644 3.799 -0.155 RESID 86 (V): C 177.898 177.898 178.361 -0.463 RESID 86 (V): CA 66.100 66.100 64.417 1.683 RESID 86 (V): CB 31.799 31.799 31.972 -0.173 RESID 86 (V): H 7.164 7.164 7.206 -0.042 RESID 87 (V): N 119.825 119.825 117.892 1.933 RESID 87 (V): HA 3.028 3.028 3.517 -0.489 RESID 87 (V): C 177.853 177.853 177.269 0.584 RESID 87 (V): CA 66.394 66.394 64.996 1.399 RESID 87 (V): CB 31.044 31.044 30.319 0.725 RESID 87 (V): H 7.980 7.980 7.655 0.325 RESID 88 (N): N 117.625 117.625 119.275 -1.650 RESID 88 (N): HA 4.283 4.283 4.501 -0.218 RESID 88 (N): C 178.987 178.987 177.023 1.964 RESID 88 (N): CA 55.449 55.449 56.224 -0.775 RESID 88 (N): CB 37.329 37.329 38.365 -1.036 RESID 88 (N): H 8.437 8.437 8.398 0.039 RESID 89 (E): N 118.940 118.940 119.192 -0.252 RESID 89 (E): HA 4.001 4.001 4.127 -0.126 RESID 89 (E): C 179.305 179.305 178.672 0.633 RESID 89 (E): CA 59.016 59.016 58.263 0.753 RESID 89 (E): CB 29.120 29.120 29.476 -0.356 RESID 89 (E): H 7.377 7.377 7.836 -0.459 RESID 90 (L): N 120.797 120.797 120.261 0.536 RESID 90 (L): HA 3.821 3.821 4.011 -0.190 RESID 90 (L): C 178.249 178.249 178.409 -0.160 RESID 90 (L): CA 57.491 57.491 57.489 0.002 RESID 90 (L): CB 41.502 41.502 41.878 -0.376 RESID 90 (L): H 7.608 7.608 7.411 0.197 RESID 91 (F): N 113.366 113.366 118.765 -5.399 RESID 91 (F): HA 4.532 4.532 4.088 0.444 RESID 91 (F): C 176.475 176.475 177.569 -1.094 RESID 91 (F): CA 57.504 57.504 61.102 -3.598 RESID 91 (F): CB 39.470 39.470 39.273 0.197 RESID 91 (F): H 7.024 7.024 7.919 -0.895 RESID 92 (R): N 123.994 123.994 120.098 3.896 RESID 92 (R): HA 3.965 3.965 4.165 -0.200 RESID 92 (R): C 177.152 177.152 176.941 0.211 RESID 92 (R): CA 59.743 59.743 57.668 2.075 RESID 92 (R): CB 30.171 30.171 29.790 0.381 RESID 92 (R): H 7.237 7.237 8.119 -0.882 RESID 93 (D): N 116.866 116.866 117.585 -0.719 RESID 93 (D): HA 4.823 4.823 4.566 0.257 RESID 93 (D): C 175.589 175.589 176.271 -0.682 RESID 93 (D): CA 54.068 54.068 53.942 0.126 RESID 93 (D): CB 40.755 40.755 41.024 -0.269 RESID 93 (D): H 8.711 8.711 7.625 1.086 RESID 94 (G): N 108.978 108.978 107.897 1.081 RESID 94 (G): C 172.635 172.635 174.134 -1.499 RESID 94 (G): CA 43.818 43.818 44.696 -0.878 RESID 94 (G): H 7.582 7.582 7.554 0.028 RESID 95 (V): N 120.777 120.777 117.894 2.883 RESID 95 (V): HA 3.545 3.545 3.281 0.264 RESID 95 (V): C 174.452 174.452 174.781 -0.329 RESID 95 (V): CA 62.875 62.875 63.145 -0.271 RESID 95 (V): CB 32.148 32.148 31.029 1.119 RESID 95 (V): H 8.293 8.293 7.069 1.224 RESID 96 (N): N 116.198 116.198 126.508 -10.310 RESID 96 (N): HA 4.070 4.070 4.479 -0.409 RESID 96 (N): C 175.243 175.243 175.741 -0.498 RESID 96 (N): CA 51.784 51.784 51.524 0.260 RESID 96 (N): CB 39.849 39.849 40.553 -0.704 RESID 96 (N): H 6.401 6.401 8.020 -1.619 RESID 97 (W): N 118.776 118.776 121.911 -3.135 RESID 97 (W): HA 4.588 4.588 4.437 0.151 RESID 97 (W): C 178.207 178.207 178.002 0.205 RESID 97 (W): CA 61.083 61.083 60.097 0.986 RESID 97 (W): CB 30.676 30.676 29.391 1.285 RESID 97 (W): H 8.530 8.530 8.921 -0.391 RESID 98 (G): N 106.573 106.573 107.093 -0.520 RESID 98 (G): C 177.485 177.485 176.074 1.411 RESID 98 (G): CA 47.505 47.505 46.617 0.888 RESID 98 (G): H 8.634 8.634 8.796 -0.162 RESID 99 (R): N 121.627 121.627 121.798 -0.171 RESID 99 (R): HA 3.999 3.999 4.158 -0.159 RESID 99 (R): C 177.693 177.693 178.547 -0.854 RESID 99 (R): CA 58.487 58.487 57.727 0.760 RESID 99 (R): CB 31.363 31.363 29.624 1.739 RESID 99 (R): H 8.214 8.214 7.866 0.348 RESID 100 (I): N 121.379 121.379 120.275 1.104 RESID 100 (I): HA 3.986 3.986 3.983 0.003 RESID 100 (I): C 178.143 178.143 177.831 0.312 RESID 100 (I): CA 67.148 67.148 65.051 2.097 RESID 100 (I): CB 37.099 37.099 37.569 -0.470 RESID 100 (I): H 7.810 7.810 7.153 0.657 RESID 101 (V): N 121.444 121.444 120.323 1.121 RESID 101 (V): HA 3.458 3.458 3.424 0.034 RESID 101 (V): C 177.752 177.752 177.710 0.042 RESID 101 (V): CA 68.165 68.165 67.262 0.903 RESID 101 (V): CB 31.423 31.423 30.924 0.499 RESID 101 (V): H 8.378 8.378 7.502 0.876 RESID 102 (A): N 121.864 121.864 122.279 -0.415 RESID 102 (A): HA 3.174 3.174 3.202 -0.028 RESID 102 (A): C 178.223 178.223 178.828 -0.605 RESID 102 (A): CA 55.256 55.256 54.492 0.764 RESID 102 (A): CB 18.631 18.631 17.490 1.141 RESID 102 (A): H 7.693 7.693 7.802 -0.109 RESID 103 (F): N 119.560 119.560 119.753 -0.193 RESID 103 (F): HA 3.986 3.986 4.247 -0.261 RESID 103 (F): C 176.264 176.264 177.408 -1.144 RESID 103 (F): CA 60.811 60.811 61.189 -0.378 RESID 103 (F): CB 38.585 38.585 39.242 -0.657 RESID 103 (F): H 8.096 8.096 8.070 0.026 RESID 104 (F): N 120.694 120.694 116.809 3.885 RESID 104 (F): HA 3.347 3.347 4.154 -0.807 RESID 104 (F): C 177.604 177.604 178.008 -0.404 RESID 104 (F): CA 62.995 62.995 60.065 2.930 RESID 104 (F): CB 36.626 36.626 38.199 -1.573 RESID 104 (F): H 8.087 8.087 8.737 -0.650 RESID 105 (S): N 114.775 114.775 116.504 -1.729 RESID 105 (S): HA 4.444 4.444 4.400 0.044 RESID 105 (S): C 177.605 177.605 176.597 1.008 RESID 105 (S): CA 63.767 63.767 62.338 1.429 RESID 105 (S): CB 63.409 63.409 62.924 0.485 RESID 105 (S): H 8.514 8.514 8.193 0.321 RESID 106 (F): N 124.632 124.632 122.357 2.275 RESID 106 (F): HA 4.071 4.071 4.432 -0.361 RESID 106 (F): C 176.639 176.639 178.366 -1.727 RESID 106 (F): CA 60.185 60.185 60.340 -0.155 RESID 106 (F): CB 38.639 38.639 38.066 0.573 RESID 106 (F): H 9.146 9.146 8.468 0.678 RESID 107 (G): N 106.495 106.495 106.490 0.005 RESID 107 (G): C 176.647 176.647 176.667 -0.020 RESID 107 (G): CA 47.998 47.998 47.323 0.675 RESID 107 (G): H 8.063 8.063 8.103 -0.040 RESID 108 (G): N 107.786 107.786 109.519 -1.733 RESID 108 (G): C 174.589 174.589 175.678 -1.089 RESID 108 (G): CA 47.931 47.931 46.977 0.953 RESID 108 (G): H 8.900 8.900 7.956 0.944 RESID 109 (A): N 124.959 124.959 125.195 -0.236 RESID 109 (A): HA 4.216 4.216 4.350 -0.134 RESID 109 (A): C 181.113 181.113 179.838 1.275 RESID 109 (A): CA 55.098 55.098 54.731 0.367 RESID 109 (A): CB 18.418 18.418 18.372 0.046 RESID 109 (A): H 8.343 8.343 7.526 0.817 RESID 110 (L): N 119.336 119.336 119.391 -0.055 RESID 110 (L): HA 4.017 4.017 3.980 0.037 RESID 110 (L): C 180.100 180.100 179.298 0.802 RESID 110 (L): CA 57.400 57.400 58.237 -0.837 RESID 110 (L): CB 42.562 42.562 41.764 0.798 RESID 110 (L): H 8.296 8.296 8.656 -0.360 RESID 111 (C): N 119.466 119.466 116.838 2.628 RESID 111 (C): HA 3.818 3.818 3.999 -0.181 RESID 111 (C): C 175.954 175.954 177.016 -1.062 RESID 111 (C): CA 64.665 64.665 64.900 -0.235 RESID 111 (C): CB 26.724 26.724 26.799 -0.075 RESID 111 (C): H 8.207 8.207 8.515 -0.308 RESID 112 (V): N 119.086 119.086 120.321 -1.235 RESID 112 (V): HA 3.379 3.379 3.636 -0.257 RESID 112 (V): C 177.356 177.356 177.789 -0.433 RESID 112 (V): CA 67.316 67.316 67.196 0.120 RESID 112 (V): CB 31.944 31.944 31.827 0.117 RESID 112 (V): H 8.110 8.110 7.605 0.505 RESID 113 (E): N 119.448 119.448 118.627 0.821 RESID 113 (E): HA 4.094 4.094 4.029 0.065 RESID 113 (E): C 178.264 178.264 179.282 -1.018 RESID 113 (E): CA 59.336 59.336 59.334 0.002 RESID 113 (E): CB 29.326 29.326 29.041 0.285 RESID 113 (E): H 8.190 8.190 8.432 -0.242 RESID 114 (S): N 113.847 113.847 116.116 -2.269 RESID 114 (S): HA 3.886 3.886 4.223 -0.337 RESID 114 (S): C 175.485 175.485 176.227 -0.742 RESID 114 (S): CA 63.249 63.249 61.592 1.657 RESID 114 (S): CB 62.229 62.229 62.972 -0.743 RESID 114 (S): H 7.757 7.757 8.089 -0.332 RESID 115 (V): N 121.093 121.093 121.312 -0.219 RESID 115 (V): HA 3.201 3.201 3.375 -0.174 RESID 115 (V): C 179.471 179.471 178.103 1.368 RESID 115 (V): CA 66.746 66.746 66.342 0.404 RESID 115 (V): CB 31.412 31.412 31.255 0.157 RESID 115 (V): H 7.423 7.423 7.572 -0.149 RESID 116 (D): N 123.023 123.023 120.455 2.568 RESID 116 (D): HA 4.398 4.398 4.418 -0.020 RESID 116 (D): C 178.029 178.029 177.328 0.701 RESID 116 (D): CA 57.471 57.471 56.468 1.003 RESID 116 (D): CB 41.004 41.004 41.033 -0.029 RESID 116 (D): H 8.365 8.365 8.166 0.199 RESID 117 (K): N 116.212 116.212 117.906 -1.694 RESID 117 (K): HA 4.384 4.384 4.310 0.074 RESID 117 (K): C 175.049 175.049 175.620 -0.571 RESID 117 (K): CA 55.685 55.685 56.386 -0.701 RESID 117 (K): CB 32.317 32.317 32.596 -0.279 RESID 117 (K): H 7.698 7.698 7.335 0.363 RESID 118 (E): N 114.271 114.271 113.907 0.364 RESID 118 (E): HA 3.973 3.973 3.814 0.159 RESID 118 (E): C 176.065 176.065 175.773 0.292 RESID 118 (E): CA 57.766 57.766 57.764 0.001 RESID 118 (E): CB 26.540 26.540 27.627 -1.087 RESID 118 (E): H 7.959 7.959 8.107 -0.148 RESID 119 (M): N 119.260 119.260 118.885 0.375 RESID 119 (M): HA 4.822 4.822 4.536 0.286 RESID 119 (M): C 176.817 176.817 175.698 1.119 RESID 119 (M): CA 53.675 53.675 54.554 -0.879 RESID 119 (M): CB 31.867 31.867 30.967 0.900 RESID 119 (M): H 8.542 8.542 8.363 0.179 RESID 120 (Q): N 119.766 119.766 120.416 -0.650 RESID 120 (Q): HA 3.489 3.489 3.794 -0.305 RESID 120 (Q): C 177.471 177.471 177.351 0.120 RESID 120 (Q): CA 60.166 60.166 58.020 2.146 RESID 120 (Q): CB 27.667 27.667 28.497 -0.830 RESID 120 (Q): H 8.796 8.796 7.842 0.954 RESID 121 (V): N 117.292 117.292 113.266 4.026 RESID 121 (V): HA 4.056 4.056 3.973 0.083 RESID 121 (V): C 175.676 175.676 176.593 -0.917 RESID 121 (V): CA 63.612 63.612 63.986 -0.374 RESID 121 (V): CB 31.494 31.494 31.795 -0.301 RESID 121 (V): H 7.959 7.959 7.681 0.278 RESID 122 (L): N 117.436 117.436 120.578 -3.142 RESID 122 (L): HA 3.872 3.872 4.045 -0.173 RESID 122 (L): C 177.962 177.962 178.530 -0.568 RESID 122 (L): CA 55.528 55.528 57.673 -2.145 RESID 122 (L): CB 41.369 41.369 41.395 -0.026 RESID 122 (L): H 7.887 7.887 7.136 0.751 RESID 123 (V): N 120.028 120.028 119.483 0.545 RESID 123 (V): HA 3.379 3.379 3.530 -0.151 RESID 123 (V): C 177.040 177.040 176.725 0.315 RESID 123 (V): CA 67.817 67.817 66.398 1.419 RESID 123 (V): CB 30.889 30.889 31.608 -0.719 RESID 123 (V): H 7.444 7.444 7.376 0.068 RESID 124 (S): N 111.168 111.168 112.838 -1.670 RESID 124 (S): HA 3.979 3.979 4.245 -0.266 RESID 124 (S): C 177.070 177.070 175.685 1.385 RESID 124 (S): CA 61.254 61.254 60.739 0.515 RESID 124 (S): CB 62.403 62.403 62.857 -0.454 RESID 124 (S): H 8.394 8.394 8.207 0.187 RESID 125 (R): N 123.526 123.526 121.394 2.132 RESID 125 (R): HA 3.710 3.710 3.847 -0.137 RESID 125 (R): C 175.751 175.751 177.055 -1.304 RESID 125 (R): CA 58.738 58.738 57.697 1.041 RESID 125 (R): CB 29.845 29.845 29.791 0.054 RESID 125 (R): H 6.696 6.696 7.261 -0.565 RESID 126 (I): N 118.795 118.795 121.312 -2.517 RESID 126 (I): HA 2.855 2.855 3.177 -0.322 RESID 126 (I): C 177.974 177.974 177.335 0.639 RESID 126 (I): CA 64.959 64.959 65.706 -0.747 RESID 126 (I): CB 37.666 37.666 37.563 0.103 RESID 126 (I): H 8.124 8.124 7.954 0.170 RESID 127 (A): N 119.674 119.674 120.679 -1.005 RESID 127 (A): HA 3.902 3.902 3.849 0.053 RESID 127 (A): C 179.395 179.395 178.986 0.409 RESID 127 (A): CA 55.287 55.287 55.066 0.221 RESID 127 (A): CB 18.520 18.520 17.943 0.577 RESID 127 (A): H 7.711 7.711 7.571 0.140 RESID 128 (A): N 120.850 120.850 121.710 -0.860 RESID 128 (A): HA 4.173 4.173 4.083 0.090 RESID 128 (A): C 181.038 181.038 179.561 1.477 RESID 128 (A): CA 55.261 55.261 54.767 0.494 RESID 128 (A): CB 17.822 17.822 18.058 -0.236 RESID 128 (A): H 7.356 7.356 7.317 0.039 RESID 129 (W): N 121.648 121.648 118.819 2.829 RESID 129 (W): C 179.558 179.558 179.159 0.399 RESID 129 (W): CA 57.788 57.788 58.556 -0.768 RESID 129 (W): CB 28.918 28.918 27.966 0.952 RESID 129 (W): H 9.087 9.087 8.009 1.078 RESID 130 (M): N 117.535 117.535 118.523 -0.988 RESID 130 (M): HA 4.345 4.345 4.686 -0.341 RESID 130 (M): C 178.170 178.170 178.636 -0.466 RESID 130 (M): CA 60.179 60.179 59.804 0.375 RESID 130 (M): CB 34.928 34.928 32.197 2.731 RESID 130 (M): H 9.031 9.031 8.516 0.515 RESID 131 (A): N 120.973 120.973 122.038 -1.065 RESID 131 (A): HA 4.100 4.100 4.109 -0.010 RESID 131 (A): C 176.249 176.249 179.597 -3.348 RESID 131 (A): CA 56.176 56.176 55.380 0.796 RESID 131 (A): CB 17.634 17.634 18.064 -0.430 RESID 131 (A): H 8.274 8.274 8.299 -0.025 RESID 132 (T): N 117.211 117.211 117.493 -0.282 RESID 132 (T): HA 3.959 3.959 3.898 0.061 RESID 132 (T): C 175.035 175.035 176.208 -1.173 RESID 132 (T): CA 67.312 67.312 67.744 -0.432 RESID 132 (T): CB 69.177 69.177 68.817 0.360 RESID 132 (T): H 8.648 8.648 8.358 0.290 RESID 133 (Y): N 123.705 123.705 123.689 0.016 RESID 133 (Y): HA 4.018 4.018 4.201 -0.183 RESID 133 (Y): C 179.551 179.551 177.639 1.912 RESID 133 (Y): CA 63.577 63.577 61.698 1.879 RESID 133 (Y): CB 39.312 39.312 38.658 0.654 RESID 133 (Y): H 8.964 8.964 8.325 0.639 RESID 134 (L): N 119.671 119.671 120.249 -0.578 RESID 134 (L): HA 3.832 3.832 3.951 -0.119 RESID 134 (L): C 178.321 178.321 178.399 -0.078 RESID 134 (L): CA 59.586 59.586 58.285 1.301 RESID 134 (L): CB 42.898 42.898 42.022 0.876 RESID 134 (L): H 8.853 8.853 8.900 -0.047 RESID 135 (N): N 117.661 117.661 116.675 0.986 RESID 135 (N): HA 4.353 4.353 4.626 -0.273 RESID 135 (N): C 176.407 176.407 177.026 -0.619 RESID 135 (N): CA 56.883 56.883 55.878 1.005 RESID 135 (N): CB 39.219 39.219 38.758 0.461 RESID 135 (N): H 8.455 8.455 8.334 0.121 RESID 136 (D): N 115.939 115.939 118.452 -2.513 RESID 136 (D): HA 4.335 4.335 4.633 -0.298 RESID 136 (D): C 177.798 177.798 177.616 0.182 RESID 136 (D): CA 56.501 56.501 57.038 -0.537 RESID 136 (D): CB 40.861 40.861 41.833 -0.972 RESID 136 (D): H 8.580 8.580 8.542 0.038 RESID 137 (H): N 112.071 112.071 117.875 -5.804 RESID 137 (H): HA 4.552 4.552 4.350 0.202 RESID 137 (H): C 175.780 175.780 177.069 -1.289 RESID 137 (H): CA 56.529 56.529 57.139 -0.611 RESID 137 (H): CB 30.890 30.890 31.359 -0.469 RESID 137 (H): H 8.202 8.202 7.816 0.386 RESID 138 (L): N 117.363 117.363 120.781 -3.418 RESID 138 (L): HA 4.550 4.550 4.300 0.250 RESID 138 (L): C 176.369 176.369 178.130 -1.761 RESID 138 (L): CA 55.696 55.696 56.528 -0.832 RESID 138 (L): CB 43.465 43.465 42.057 1.408 RESID 138 (L): H 7.306 7.306 8.073 -0.767 RESID 139 (E): N 121.917 121.917 120.288 1.629 RESID 139 (E): HA 4.351 4.351 4.053 0.298 RESID 139 (E): C 173.816 173.816 175.728 -1.912 RESID 139 (E): CA 60.529 60.529 61.627 -1.098 RESID 139 (E): CB 27.774 27.774 27.412 0.362 RESID 139 (E): H 8.706 8.706 8.625 0.081 RESID 140 (P): HA 4.234 4.234 4.189 0.045 RESID 140 (P): C 179.159 179.159 178.737 0.422 RESID 140 (P): CA 66.582 66.582 65.802 0.780 RESID 140 (P): CB 30.747 30.747 31.425 -0.678 RESID 141 (W): N 118.367 118.367 119.068 -0.701 RESID 141 (W): HA 3.855 3.855 4.399 -0.544 RESID 141 (W): C 179.411 179.411 177.774 1.637 RESID 141 (W): CA 62.205 62.205 60.966 1.239 RESID 141 (W): CB 28.928 28.928 29.718 -0.790 RESID 141 (W): H 7.195 7.195 7.595 -0.400 RESID 142 (I): N 122.553 122.553 120.224 2.329 RESID 142 (I): HA 2.891 2.891 3.260 -0.369 RESID 142 (I): C 178.924 178.924 178.059 0.865 RESID 142 (I): CA 66.241 66.241 65.358 0.883 RESID 142 (I): CB 38.314 38.314 37.556 0.757 RESID 142 (I): H 8.511 8.511 8.212 0.299 RESID 143 (Q): N 116.777 116.777 118.238 -1.461 RESID 143 (Q): HA 3.920 3.920 3.941 -0.021 RESID 143 (Q): C 179.455 179.455 178.407 1.048 RESID 143 (Q): CA 58.567 58.567 58.702 -0.134 RESID 143 (Q): CB 28.068 28.068 28.146 -0.078 RESID 143 (Q): H 8.514 8.514 8.477 0.037 RESID 144 (E): N 119.467 119.467 118.760 0.707 RESID 144 (E): HA 4.084 4.084 4.019 0.065 RESID 144 (E): C 176.785 176.785 177.650 -0.865 RESID 144 (E): CA 57.902 57.902 58.455 -0.553 RESID 144 (E): CB 29.915 29.915 29.360 0.555 RESID 144 (E): H 7.646 7.646 7.784 -0.138 RESID 145 (N): N 116.904 116.904 114.767 2.137 RESID 145 (N): HA 4.454 4.454 4.578 -0.124 RESID 145 (N): C 173.890 173.890 175.266 -1.376 RESID 145 (N): CA 53.652 53.652 53.045 0.607 RESID 145 (N): CB 38.204 38.204 38.960 -0.756 RESID 145 (N): H 7.195 7.195 7.406 -0.211 RESID 146 (G): N 105.175 105.175 106.757 -1.582 RESID 146 (G): C 175.977 175.977 173.924 2.053 RESID 146 (G): CA 45.723 45.723 44.819 0.904 RESID 146 (G): H 7.438 7.438 7.769 -0.331 RESID 147 (G): N 108.769 108.769 108.208 0.561 RESID 147 (G): C 173.367 173.367 175.088 -1.721 RESID 147 (G): CA 44.532 44.532 44.483 0.049 RESID 147 (G): H 8.580 8.580 7.618 0.962 RESID 148 (W): N 118.433 118.433 122.906 -4.473 RESID 148 (W): HA 4.431 4.431 4.518 -0.087 RESID 148 (W): C 178.434 178.434 177.469 0.965 RESID 148 (W): CA 60.558 60.558 60.152 0.406 RESID 148 (W): CB 29.872 29.872 29.719 0.153 RESID 148 (W): H 8.715 8.715 8.779 -0.064 RESID 149 (D): N 118.214 118.214 117.577 0.637 RESID 149 (D): HA 4.446 4.446 4.359 0.087 RESID 149 (D): C 179.629 179.629 177.648 1.981 RESID 149 (D): CA 57.850 57.850 56.881 0.969 RESID 149 (D): CB 40.379 40.379 39.555 0.824 RESID 149 (D): H 8.897 8.897 8.757 0.140 RESID 150 (T): N 117.183 117.183 116.240 0.943 RESID 150 (T): HA 4.010 4.010 4.045 -0.035 RESID 150 (T): C 175.220 175.220 175.746 -0.526 RESID 150 (T): CA 66.376 66.376 66.102 0.274 RESID 150 (T): CB 68.344 68.344 68.661 -0.317 RESID 150 (T): H 7.632 7.632 7.534 0.098 RESID 151 (F): N 122.603 122.603 121.517 1.086 RESID 151 (F): HA 4.423 4.423 3.624 0.799 RESID 151 (F): C 176.703 176.703 176.605 0.098 RESID 151 (F): CA 61.847 61.847 59.693 2.154 RESID 151 (F): CB 37.952 37.952 38.612 -0.660 RESID 151 (F): H 6.638 6.638 7.059 -0.421 RESID 152 (V): N 117.675 117.675 117.907 -0.232 RESID 152 (V): HA 3.065 3.065 3.362 -0.297 RESID 152 (V): C 178.313 178.313 178.336 -0.023 RESID 152 (V): CA 66.780 66.780 66.142 0.638 RESID 152 (V): CB 31.889 31.889 31.454 0.435 RESID 152 (V): H 7.840 7.840 8.606 -0.766 RESID 153 (E): N 120.159 120.159 120.686 -0.527 RESID 153 (E): HA 3.925 3.925 3.992 -0.067 RESID 153 (E): C 178.157 178.157 178.989 -0.832 RESID 153 (E): CA 59.292 59.292 59.374 -0.082 RESID 153 (E): CB 29.569 29.569 29.407 0.162 RESID 153 (E): H 7.484 7.484 7.730 -0.246 RESID 154 (L): N 117.518 117.518 118.444 -0.926 RESID 154 (L): HA 4.054 4.054 3.963 0.091 RESID 154 (L): C 178.563 178.563 177.488 1.075 RESID 154 (L): CA 56.844 56.844 56.592 0.252 RESID 154 (L): CB 43.739 43.739 41.828 1.911 RESID 154 (L): H 7.701 7.701 7.253 0.448 RESID 155 (Y): N 116.466 116.466 115.186 1.280 RESID 155 (Y): HA 4.227 4.227 4.576 -0.349 RESID 155 (Y): C 176.835 176.835 175.558 1.277 RESID 155 (Y): CA 59.639 59.639 57.349 2.290 RESID 155 (Y): CB 38.891 38.891 39.004 -0.113 RESID 155 (Y): H 8.210 8.210 7.331 0.879 RESID 156 (G): N 108.677 108.677 108.405 0.272 RESID 156 (G): C 173.893 173.893 174.132 -0.239 RESID 156 (G): CA 45.627 45.627 44.558 1.069 RESID 156 (G): H 8.125 8.125 7.343 0.782 RESID 157 (N): N 118.537 118.537 122.442 -3.905 RESID 157 (N): HA 4.640 4.640 4.640 0.000 RESID 157 (N): C 175.436 175.436 176.277 -0.841 RESID 157 (N): CA 53.482 53.482 54.842 -1.360 RESID 157 (N): CB 38.726 38.726 40.198 -1.472 RESID 157 (N): H 8.429 8.429 8.281 0.148 RESID 158 (N): N 119.251 119.251 119.474 -0.223 RESID 158 (N): HA 4.634 4.634 4.483 0.151 RESID 158 (N): C 175.574 175.574 176.572 -0.998 RESID 158 (N): CA 53.845 53.845 56.661 -2.816 RESID 158 (N): CB 38.841 38.841 37.955 0.887 RESID 158 (N): H 8.444 8.444 8.572 -0.128 RESID 159 (A): N 123.557 123.557 122.114 1.443 RESID 159 (A): HA 4.185 4.185 4.030 0.155 RESID 159 (A): C 178.451 178.451 178.806 -0.355 RESID 159 (A): CA 53.732 53.732 54.633 -0.902 RESID 159 (A): CB 18.793 18.793 18.360 0.433 RESID 159 (A): H 8.216 8.216 8.356 -0.140 RESID 160 (A): N 121.918 121.918 120.546 1.372 RESID 160 (A): HA 4.236 4.236 3.992 0.244 RESID 160 (A): C 178.493 178.493 179.178 -0.685 RESID 160 (A): CA 53.131 53.131 54.463 -1.332 RESID 160 (A): CB 18.623 18.623 18.223 0.400 RESID 160 (A): H 8.159 8.159 7.887 0.272 RESID 161 (A): N 122.552 122.552 119.739 2.813 RESID 161 (A): HA 4.160 4.160 3.953 0.207 RESID 161 (A): C 178.993 178.993 179.538 -0.545 RESID 161 (A): CA 53.807 53.807 54.776 -0.969 RESID 161 (A): CB 18.845 18.845 18.325 0.520 RESID 161 (A): H 8.054 8.054 7.558 0.496 RESID 162 (E): N 118.709 118.709 117.826 0.883 RESID 162 (E): HA 4.175 4.175 4.209 -0.034 RESID 162 (E): C 177.630 177.630 179.019 -1.389 RESID 162 (E): CA 57.788 57.788 58.372 -0.584 RESID 162 (E): CB 29.767 29.767 29.144 0.623 RESID 162 (E): H 8.330 8.330 7.750 0.580 RESID 163 (S): N 115.336 115.336 116.238 -0.902 RESID 163 (S): HA 4.378 4.378 4.307 0.071 RESID 163 (S): C 175.241 175.241 175.866 -0.625 RESID 163 (S): CA 59.419 59.419 60.610 -1.191 RESID 163 (S): CB 63.456 63.456 63.013 0.443 RESID 163 (S): H 8.122 8.122 8.013 0.109 RESID 164 (R): N 121.905 121.905 120.694 1.211 RESID 164 (R): HA 4.328 4.328 4.221 0.107 RESID 164 (R): C 176.812 176.812 176.839 -0.027 RESID 164 (R): CA 56.772 56.772 57.050 -0.278 RESID 164 (R): CB 30.508 30.508 29.780 0.728 RESID 164 (R): H 8.054 8.054 7.390 0.664 RESID 165 (K): N 121.165 121.165 120.573 0.592 RESID 165 (K): HA 4.247 4.247 4.087 0.160 RESID 165 (K): C 177.580 177.580 177.724 -0.144 RESID 165 (K): CA 57.272 57.272 58.916 -1.644 RESID 165 (K): CB 32.845 32.845 32.313 0.532 RESID 165 (K): H 8.111 8.111 7.433 0.678 RESID 166 (G): N 109.466 109.466 105.952 3.514 RESID 166 (G): C 174.696 174.696 175.251 -0.555 RESID 166 (G): CA 45.691 45.691 45.598 0.093 RESID 166 (G): H 8.444 8.444 7.615 0.829 RESID 167 (Q): N 119.704 119.704 122.040 -2.336 RESID 167 (Q): HA 4.342 4.342 3.946 0.396 RESID 167 (Q): C 176.093 176.093 177.497 -1.404 RESID 167 (Q): CA 56.161 56.161 59.043 -2.882 RESID 167 (Q): CB 29.403 29.403 28.553 0.850 RESID 167 (Q): H 8.143 8.143 8.014 0.129 RESID 168 (E): N 121.765 121.765 117.998 3.767 RESID 168 (E): HA 4.224 4.224 3.880 0.344 RESID 168 (E): C 176.750 176.750 177.815 -1.065 RESID 168 (E): CA 57.344 57.344 59.053 -1.709 RESID 168 (E): CB 29.990 29.990 29.002 0.988 RESID 168 (E): H 8.526 8.526 7.959 0.567 RESID 169 (R): N 121.114 121.114 117.019 4.095 RESID 169 (R): HA 4.291 4.291 4.275 0.016 RESID 169 (R): C 177.587 177.587 177.907 -0.320 RESID 169 (R): CA 56.338 56.338 57.307 -0.969 RESID 169 (R): CB 30.516 30.516 30.387 0.129 RESID 169 (R): H 8.284 8.284 7.475 0.809 RESID 170 (L): N 122.853 122.853 121.703 1.150 RESID 170 (L): HA 4.399 4.399 4.387 0.012 RESID 170 (L): C 177.364 177.364 179.006 -1.642 RESID 170 (L): CA 55.290 55.290 57.378 -2.088 RESID 170 (L): CB 42.424 42.424 42.203 0.221 RESID 170 (L): H 8.181 8.181 8.213 -0.032 RESID 171 (E): N 120.823 120.823 119.388 1.435 RESID 171 (E): C 176.255 176.255 177.036 -0.781 RESID 171 (E): CA 56.725 56.725 57.975 -1.250 RESID 171 (E): CB 30.289 30.289 29.269 1.020 RESID 171 (E): H 8.352 8.352 8.216 0.136 N HA C CA CB H RESID 3 (Q): ----- 0.115 0.888 -1.603 0.757 ----- RESID 4 (S): 2.222 -0.020 -0.300 -1.468 0.643 1.121 RESID 5 (N): 3.379 0.012 -0.148 0.929 -0.470 0.702 RESID 6 (R): -1.409 -0.112 -0.418 0.333 -0.319 0.067 RESID 7 (E): -1.700 -0.110 0.340 -0.122 0.415 0.023 RESID 8 (L): 2.133 -0.268 -0.082 1.245 0.034 0.330 RESID 9 (V): 0.150 0.137 -0.340 2.400 0.628 0.619 RESID 10 (V): -3.403 -0.330 0.771 0.010 0.560 -0.204 RESID 11 (D): 2.638 -0.156 -0.563 2.364 2.417 -0.002 RESID 12 (F): 1.018 -0.472 1.407 2.462 -0.181 0.922 RESID 13 (L): -3.361 0.148 0.727 0.508 0.555 0.112 RESID 14 (S): -0.068 0.218 0.994 1.206 -0.183 0.326 RESID 15 (Y): 2.970 0.206 1.218 -1.389 -0.238 0.706 RESID 16 (K): 1.713 -0.006 1.143 -1.371 -1.829 0.910 RESID 17 (L): -1.973 -0.052 0.924 0.158 -0.645 0.463 RESID 18 (S): 3.012 0.342 2.062 0.524 -0.466 0.104 RESID 19 (Q): 2.652 0.041 -0.018 0.635 0.417 0.136 RESID 20 (K): -0.233 0.198 -0.381 -1.698 0.465 -0.148 RESID 21 (G): -1.613 ----- 0.105 0.312 ----- 0.182 RESID 22 (Y): 0.470 0.186 0.362 -0.029 0.014 -0.334 RESID 23 (S): -3.129 0.159 -0.515 -0.090 1.195 -0.121 RESID 24 (W): -1.043 -0.047 0.281 -1.012 1.431 -0.030 RESID 25 (S): 0.223 0.046 0.098 0.113 0.447 -0.103 RESID 26 (Q): 0.509 -0.192 -0.595 -0.160 0.228 0.258 RESID 27 (F): -0.090 0.082 -1.106 -0.933 -0.123 0.018 RESID 28 (S): -1.578 -0.048 -0.332 0.067 -0.382 -0.240 RESID 29 (D): 0.314 -0.240 0.768 0.331 -0.140 -0.102 RESID 30 (V): -2.884 0.205 -1.356 -2.581 0.235 -0.181 RESID 31 (E): 6.533 0.055 -0.281 -1.550 1.164 -0.048 RESID 32 (E): 4.266 -0.158 0.790 0.749 1.340 0.038 RESID 33 (N): 1.498 -0.053 1.320 -0.109 -1.270 1.085 RESID 34 (R): -3.615 0.114 1.054 -0.564 1.671 -0.363 RESID 35 (T): 1.006 -0.227 0.701 0.867 -0.303 -0.124 RESID 36 (E): -1.114 -0.293 0.948 2.099 -0.306 0.175 RESID 37 (A): 2.806 0.020 -0.548 -0.063 0.306 0.008 RESID 38 (P): ----- -0.122 0.800 1.510 -0.392 ----- RESID 39 (E): 2.185 0.024 0.700 0.540 1.471 0.076 RESID 40 (G): -2.966 ----- -0.043 0.695 ----- 0.236 RESID 41 (T): -9.280 0.400 -0.765 -3.425 0.879 0.322 RESID 42 (E): 1.443 0.237 -1.324 -1.422 0.701 0.108 RESID 43 (S): 0.316 0.544 -0.639 -2.848 0.869 -0.142 RESID 44 (E): 2.421 0.030 -0.547 0.063 0.004 0.596 RESID 45 (A): -1.395 -0.088 1.412 0.377 -0.043 0.389 RESID 46 (V): -0.491 0.014 -0.195 0.435 0.609 -0.216 RESID 47 (K): -1.835 -0.057 0.276 -0.141 0.386 -0.894 RESID 48 (Q): -2.116 -0.329 -0.038 0.897 0.060 0.722 RESID 49 (A): -3.274 0.424 0.506 -0.108 0.560 -0.310 RESID 50 (L): 3.227 0.165 -0.039 1.540 2.223 -0.151 RESID 51 (R): -0.918 -0.349 -0.420 2.116 1.372 0.224 RESID 52 (E): -2.461 0.003 1.217 0.825 0.355 0.106 RESID 53 (A): 1.388 0.639 1.874 0.270 1.406 0.769 RESID 54 (G): 2.149 ----- -0.469 -0.083 ----- 0.623 RESID 55 (D): 1.173 ----- 1.109 0.405 -1.144 0.479 RESID 56 (E): 0.873 0.112 -0.216 0.574 -0.105 0.429 RESID 57 (F): 1.399 0.110 -0.480 -0.052 0.449 -0.018 RESID 58 (E): -0.826 -0.361 -0.405 0.066 0.193 -0.067 RESID 59 (L): -1.728 0.023 1.467 0.467 0.853 -0.023 RESID 60 (R): 1.452 -0.191 0.585 1.207 -0.215 0.661 RESID 61 (Y): 2.932 -0.017 -0.247 0.926 -0.560 0.005 RESID 62 (R): -2.968 -0.030 0.416 -1.063 -0.460 -1.016 RESID 63 (R): ----- 0.124 -0.855 -1.556 -0.059 ----- RESID 64 (A): -0.255 -0.144 0.357 -0.009 0.223 -0.024 RESID 65 (F): -3.740 0.311 -0.288 -3.180 -0.628 0.298 RESID 66 (S): 1.300 -0.071 0.893 0.258 0.273 -0.495 RESID 67 (D): 0.124 -0.120 0.728 0.784 -1.195 0.844 RESID 68 (L): 1.232 -0.003 1.263 0.705 0.562 -0.673 RESID 69 (T): -0.123 0.369 1.506 0.753 0.334 0.948 RESID 70 (S): 0.703 0.206 -1.189 -0.519 0.390 -0.199 RESID 71 (Q): -2.268 -0.056 -0.326 -0.243 0.764 0.208 RESID 72 (L): 0.729 -0.161 -1.588 1.969 1.818 0.299 RESID 73 (H): ----- 0.040 -0.910 -1.671 -0.567 ----- RESID 74 (I): -6.866 0.087 ----- 0.899 0.934 -0.069 RESID 75 (T): -2.009 -0.366 ----- ----- ----- -0.510 RESID 77 (G): ----- ----- ----- -0.088 ----- ----- RESID 78 (T): 10.045 0.034 ----- ----- ----- 0.665 RESID 79 (A): ----- 1.134 0.473 0.546 1.635 ----- RESID 80 (Y): 1.887 0.935 -0.529 -0.306 0.235 0.733 RESID 81 (Q): -3.548 -0.037 0.377 0.944 0.241 0.031 RESID 82 (S): -0.971 0.060 ----- 1.371 0.308 -0.158 RESID 83 (F): ----- -0.126 -1.284 0.515 0.121 ----- RESID 84 (E): 1.145 -0.094 -1.254 -0.141 1.600 0.364 RESID 85 (Q): -2.149 -0.061 0.696 0.836 0.104 -0.021 RESID 86 (V): 1.891 -0.155 -0.463 1.683 -0.173 -0.042 RESID 87 (V): 1.933 -0.489 0.584 1.399 0.725 0.325 RESID 88 (N): -1.650 -0.218 1.964 -0.775 -1.036 0.039 RESID 89 (E): -0.252 -0.126 0.633 0.753 -0.356 -0.459 RESID 90 (L): 0.536 -0.190 -0.160 0.002 -0.376 0.197 RESID 91 (F): -5.399 0.444 -1.094 -3.598 0.197 -0.895 RESID 92 (R): 3.896 -0.200 0.211 2.075 0.381 -0.882 RESID 93 (D): -0.719 0.257 -0.682 0.126 -0.269 1.086 RESID 94 (G): 1.081 ----- -1.499 -0.878 ----- 0.028 RESID 95 (V): 2.883 0.264 -0.329 -0.271 1.119 1.224 RESID 96 (N): -10.310 -0.409 -0.498 0.260 -0.704 -1.619 RESID 97 (W): -3.135 0.151 0.205 0.986 1.285 -0.391 RESID 98 (G): -0.520 ----- 1.411 0.888 ----- -0.162 RESID 99 (R): -0.171 -0.159 -0.854 0.760 1.739 0.348 RESID 100 (I): 1.104 0.003 0.312 2.097 -0.470 0.657 RESID 101 (V): 1.121 0.034 0.042 0.903 0.499 0.876 RESID 102 (A): -0.415 -0.028 -0.605 0.764 1.141 -0.109 RESID 103 (F): -0.193 -0.261 -1.144 -0.378 -0.657 0.026 RESID 104 (F): 3.885 -0.807 -0.404 2.930 -1.573 -0.650 RESID 105 (S): -1.729 0.044 1.008 1.429 0.485 0.321 RESID 106 (F): 2.275 -0.361 -1.727 -0.155 0.573 0.678 RESID 107 (G): 0.005 ----- -0.020 0.675 ----- -0.040 RESID 108 (G): -1.733 ----- -1.089 0.953 ----- 0.944 RESID 109 (A): -0.236 -0.134 1.275 0.367 0.046 0.817 RESID 110 (L): -0.055 0.037 0.802 -0.837 0.798 -0.360 RESID 111 (C): 2.628 -0.181 -1.062 -0.235 -0.075 -0.308 RESID 112 (V): -1.235 -0.257 -0.433 0.120 0.117 0.505 RESID 113 (E): 0.821 0.065 -1.018 0.002 0.285 -0.242 RESID 114 (S): -2.269 -0.337 -0.742 1.657 -0.743 -0.332 RESID 115 (V): -0.219 -0.174 1.368 0.404 0.157 -0.149 RESID 116 (D): 2.568 -0.020 0.701 1.003 -0.029 0.199 RESID 117 (K): -1.694 0.074 -0.571 -0.701 -0.279 0.363 RESID 118 (E): 0.364 0.159 0.292 0.001 -1.087 -0.148 RESID 119 (M): 0.375 0.286 1.119 -0.879 0.900 0.179 RESID 120 (Q): -0.650 -0.305 0.120 2.146 -0.830 0.954 RESID 121 (V): 4.026 0.083 -0.917 -0.374 -0.301 0.278 RESID 122 (L): -3.142 -0.173 -0.568 -2.145 -0.026 0.751 RESID 123 (V): 0.545 -0.151 0.315 1.419 -0.719 0.068 RESID 124 (S): -1.670 -0.266 1.385 0.515 -0.454 0.187 RESID 125 (R): 2.132 -0.137 -1.304 1.041 0.054 -0.565 RESID 126 (I): -2.517 -0.322 0.639 -0.747 0.103 0.170 RESID 127 (A): -1.005 0.053 0.409 0.221 0.577 0.140 RESID 128 (A): -0.860 0.090 1.477 0.494 -0.236 0.039 RESID 129 (W): 2.829 ----- 0.399 -0.768 0.952 1.078 RESID 130 (M): -0.988 -0.341 -0.466 0.375 2.731 0.515 RESID 131 (A): -1.065 -0.010 -3.348 0.796 -0.430 -0.025 RESID 132 (T): -0.282 0.061 -1.173 -0.432 0.360 0.290 RESID 133 (Y): 0.016 -0.183 1.912 1.879 0.654 0.639 RESID 134 (L): -0.578 -0.119 -0.078 1.301 0.876 -0.047 RESID 135 (N): 0.986 -0.273 -0.619 1.005 0.461 0.121 RESID 136 (D): -2.513 -0.298 0.182 -0.537 -0.972 0.038 RESID 137 (H): -5.804 0.202 -1.289 -0.611 -0.469 0.386 RESID 138 (L): -3.418 0.250 -1.761 -0.832 1.408 -0.767 RESID 139 (E): 1.629 0.298 -1.912 -1.098 0.362 0.081 RESID 140 (P): ----- 0.045 0.422 0.780 -0.678 ----- RESID 141 (W): -0.701 -0.544 1.637 1.239 -0.790 -0.400 RESID 142 (I): 2.329 -0.369 0.865 0.883 0.757 0.299 RESID 143 (Q): -1.461 -0.021 1.048 -0.134 -0.078 0.037 RESID 144 (E): 0.707 0.065 -0.865 -0.553 0.555 -0.138 RESID 145 (N): 2.137 -0.124 -1.376 0.607 -0.756 -0.211 RESID 146 (G): -1.582 ----- 2.053 0.904 ----- -0.331 RESID 147 (G): 0.561 ----- -1.721 0.049 ----- 0.962 RESID 148 (W): -4.473 -0.087 0.965 0.406 0.153 -0.064 RESID 149 (D): 0.637 0.087 1.981 0.969 0.824 0.140 RESID 150 (T): 0.943 -0.035 -0.526 0.274 -0.317 0.098 RESID 151 (F): 1.086 0.799 0.098 2.154 -0.660 -0.421 RESID 152 (V): -0.232 -0.297 -0.023 0.638 0.435 -0.766 RESID 153 (E): -0.527 -0.067 -0.832 -0.082 0.162 -0.246 RESID 154 (L): -0.926 0.091 1.075 0.252 1.911 0.448 RESID 155 (Y): 1.280 -0.349 1.277 2.290 -0.113 0.879 RESID 156 (G): 0.272 ----- -0.239 1.069 ----- 0.782 RESID 157 (N): -3.905 0.000 -0.841 -1.360 -1.472 0.148 RESID 158 (N): -0.223 0.151 -0.998 -2.816 0.887 -0.128 RESID 159 (A): 1.443 0.155 -0.355 -0.902 0.433 -0.140 RESID 160 (A): 1.372 0.244 -0.685 -1.332 0.400 0.272 RESID 161 (A): 2.813 0.207 -0.545 -0.969 0.520 0.496 RESID 162 (E): 0.883 -0.034 -1.389 -0.584 0.623 0.580 RESID 163 (S): -0.902 0.071 -0.625 -1.191 0.443 0.109 RESID 164 (R): 1.211 0.107 -0.027 -0.278 0.728 0.664 RESID 165 (K): 0.592 0.160 -0.144 -1.644 0.532 0.678 RESID 166 (G): 3.514 ----- -0.555 0.093 ----- 0.829 RESID 167 (Q): -2.336 0.396 -1.404 -2.882 0.850 0.129 RESID 168 (E): 3.767 0.344 -1.065 -1.709 0.988 0.567 RESID 169 (R): 4.095 0.016 -0.320 -0.969 0.129 0.809 RESID 170 (L): 1.150 0.012 -1.642 -2.088 0.221 -0.032 RESID 171 (E): 1.435 ----- -0.781 -1.250 1.020 0.136 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 161 Average Difference: -0.008 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 178 Average Difference: -0.020 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 163 Average Difference: 0.013 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 167 Average Difference: -0.100 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 155 Average Difference: -0.265 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 161 Average Difference: -0.146 +/- 0.477 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 122.263 122.263 118.127 4.136 RESID 2 (S): HA 4.270 4.270 4.162 0.108 RESID 2 (S): CA 59.961 59.961 61.590 -1.629 RESID 2 (S): CB 64.958 64.958 62.988 1.970 RESID 2 (S): H 7.955 7.955 8.802 -0.847 RESID 3 (Q): HA 4.387 4.387 4.235 0.152 RESID 3 (Q): C 179.078 179.078 178.126 0.952 RESID 3 (Q): CA 56.616 56.616 59.037 -2.421 RESID 3 (Q): CB 29.224 29.224 28.413 0.811 RESID 4 (S): N 117.102 117.102 115.957 1.145 RESID 4 (S): HA 4.465 4.465 4.577 -0.112 RESID 4 (S): C 175.930 175.930 176.848 -0.918 RESID 4 (S): CA 58.994 58.994 61.688 -2.695 RESID 4 (S): CB 63.490 63.490 62.559 0.930 RESID 4 (S): H 8.647 8.647 8.352 0.295 RESID 5 (N): N 122.476 122.476 120.319 2.157 RESID 5 (N): HA 4.744 4.744 4.673 0.071 RESID 5 (N): C 177.378 177.378 177.793 -0.415 RESID 5 (N): CA 56.150 56.150 56.025 0.125 RESID 5 (N): CB 38.363 38.363 38.547 -0.185 RESID 5 (N): H 8.603 8.603 8.717 -0.114 RESID 6 (R): N 120.024 120.024 121.250 -1.226 RESID 6 (R): HA 3.927 3.927 4.146 -0.219 RESID 6 (R): C 177.331 177.331 178.089 -0.758 RESID 6 (R): CA 59.861 59.861 59.288 0.573 RESID 6 (R): CB 29.756 29.756 30.332 -0.576 RESID 6 (R): H 8.252 8.252 8.162 0.090 RESID 7 (E): N 117.799 117.799 120.659 -2.860 RESID 7 (E): HA 3.907 3.907 3.995 -0.088 RESID 7 (E): C 179.388 179.388 179.119 0.269 RESID 7 (E): CA 59.380 59.380 59.753 -0.373 RESID 7 (E): CB 29.624 29.624 29.337 0.287 RESID 7 (E): H 7.953 7.953 8.342 -0.389 RESID 8 (L): N 119.794 119.794 119.123 0.671 RESID 8 (L): HA 3.875 3.875 4.014 -0.139 RESID 8 (L): C 178.368 178.368 179.422 -1.054 RESID 8 (L): CA 58.116 58.116 57.819 0.297 RESID 8 (L): CB 41.926 41.926 41.602 0.324 RESID 8 (L): H 7.726 7.726 7.558 0.168 RESID 9 (V): N 117.818 117.818 119.516 -1.698 RESID 9 (V): HA 3.678 3.678 3.399 0.279 RESID 9 (V): C 177.085 177.085 178.092 -1.007 RESID 9 (V): CA 67.766 67.766 66.481 1.285 RESID 9 (V): CB 32.429 32.429 31.483 0.946 RESID 9 (V): H 7.765 7.765 7.298 0.467 RESID 10 (V): N 117.317 117.317 120.501 -3.184 RESID 10 (V): HA 2.926 2.926 3.219 -0.293 RESID 10 (V): C 178.588 178.588 177.777 0.811 RESID 10 (V): CA 67.029 67.029 66.851 0.178 RESID 10 (V): CB 31.401 31.401 30.737 0.664 RESID 10 (V): H 8.333 8.333 8.545 -0.212 RESID 11 (D): N 120.859 120.859 119.178 1.681 RESID 11 (D): HA 4.083 4.083 4.192 -0.109 RESID 11 (D): C 177.495 177.495 178.018 -0.523 RESID 11 (D): CA 58.947 58.947 57.310 1.637 RESID 11 (D): CB 43.345 43.345 40.732 2.613 RESID 11 (D): H 8.070 8.070 8.529 -0.459 RESID 12 (F): N 120.293 120.293 120.469 -0.176 RESID 12 (F): HA 3.953 3.953 4.103 -0.150 RESID 12 (F): C 178.083 178.083 177.156 0.927 RESID 12 (F): CA 63.221 63.221 61.746 1.475 RESID 12 (F): CB 40.134 40.134 39.445 0.689 RESID 12 (F): H 8.327 8.327 7.574 0.753 RESID 13 (L): N 116.845 116.845 119.527 -2.682 RESID 13 (L): HA 3.990 3.990 3.992 -0.002 RESID 13 (L): C 179.454 179.454 179.070 0.384 RESID 13 (L): CA 58.291 58.291 57.801 0.490 RESID 13 (L): CB 41.739 41.739 41.333 0.406 RESID 13 (L): H 8.907 8.907 8.621 0.286 RESID 14 (S): N 114.306 114.306 114.432 -0.126 RESID 14 (S): HA 4.257 4.257 4.110 0.147 RESID 14 (S): C 177.281 177.281 176.594 0.687 RESID 14 (S): CA 62.641 62.641 61.495 1.146 RESID 14 (S): CB 62.594 62.594 62.967 -0.373 RESID 14 (S): H 8.503 8.503 8.432 0.071 RESID 15 (Y): N 124.988 124.988 121.758 3.230 RESID 15 (Y): HA 4.388 4.388 4.156 0.232 RESID 15 (Y): C 178.247 178.247 177.080 1.167 RESID 15 (Y): CA 60.311 60.311 61.637 -1.326 RESID 15 (Y): CB 37.990 37.990 38.363 -0.373 RESID 15 (Y): H 8.252 8.252 8.102 0.150 RESID 16 (K): N 120.256 120.256 118.633 1.623 RESID 16 (K): HA 3.829 3.829 3.996 -0.167 RESID 16 (K): C 180.272 180.272 178.915 1.357 RESID 16 (K): CA 57.063 57.063 57.968 -0.905 RESID 16 (K): CB 29.849 29.849 32.276 -2.427 RESID 16 (K): H 8.331 8.331 7.352 0.979 RESID 17 (L): N 118.564 118.564 120.575 -2.011 RESID 17 (L): HA 4.075 4.075 4.103 -0.028 RESID 17 (L): C 179.917 179.917 179.169 0.748 RESID 17 (L): CA 58.693 58.693 58.553 0.140 RESID 17 (L): CB 41.178 41.178 41.812 -0.634 RESID 17 (L): H 8.726 8.726 8.772 -0.046 RESID 18 (S): N 117.861 117.861 113.541 4.320 RESID 18 (S): HA 4.696 4.696 4.473 0.223 RESID 18 (S): C 178.612 178.612 176.066 2.546 RESID 18 (S): CA 61.783 61.783 61.554 0.229 RESID 18 (S): CB 62.613 62.613 63.159 -0.546 RESID 18 (S): H 8.394 8.394 8.392 0.002 RESID 19 (Q): N 122.899 122.899 119.803 3.096 RESID 19 (Q): HA 4.017 4.017 4.057 -0.040 RESID 19 (Q): C 177.237 177.237 177.146 0.091 RESID 19 (Q): CA 58.536 58.536 57.895 0.641 RESID 19 (Q): CB 28.795 28.795 28.615 0.180 RESID 19 (Q): H 7.691 7.691 7.263 0.428 RESID 20 (K): N 116.425 116.425 117.505 -1.080 RESID 20 (K): HA 4.425 4.425 4.255 0.170 RESID 20 (K): C 175.581 175.581 176.196 -0.615 RESID 20 (K): CA 54.032 54.032 55.995 -1.962 RESID 20 (K): CB 32.659 32.659 32.526 0.133 RESID 20 (K): H 7.268 7.268 7.745 -0.477 RESID 21 (G): N 105.593 105.593 106.690 -1.097 RESID 21 (G): C 174.012 174.012 173.978 0.034 RESID 21 (G): CA 45.316 45.316 44.984 0.332 RESID 21 (G): H 7.620 7.620 7.370 0.250 RESID 22 (Y): N 119.884 119.884 119.362 0.522 RESID 22 (Y): HA 5.047 5.047 4.841 0.206 RESID 22 (Y): C 175.024 175.024 174.653 0.371 RESID 22 (Y): CA 55.645 55.645 55.769 -0.124 RESID 22 (Y): CB 40.969 40.969 40.927 0.042 RESID 22 (Y): H 7.892 7.892 8.263 -0.371 RESID 23 (S): N 115.410 115.410 118.228 -2.818 RESID 23 (S): HA 4.863 4.863 4.777 0.086 RESID 23 (S): C 174.483 174.483 174.850 -0.367 RESID 23 (S): CA 56.776 56.776 57.223 -0.447 RESID 23 (S): CB 64.778 64.778 63.681 1.097 RESID 23 (S): H 8.561 8.561 8.828 -0.267 RESID 24 (W): N 127.533 127.533 128.113 -0.580 RESID 24 (W): HA 4.346 4.346 4.647 -0.301 RESID 24 (W): C 176.876 176.876 176.213 0.663 RESID 24 (W): CA 60.051 60.051 60.653 -0.602 RESID 24 (W): CB 30.824 30.824 29.685 1.139 RESID 24 (W): H 9.026 9.026 9.047 -0.021 RESID 25 (S): N 112.236 112.236 113.835 -1.599 RESID 25 (S): HA 4.104 4.104 4.031 0.073 RESID 25 (S): C 175.164 175.164 176.886 -1.722 RESID 25 (S): CA 60.033 60.033 61.510 -1.477 RESID 25 (S): CB 62.931 62.931 62.183 0.748 RESID 25 (S): H 8.236 8.236 8.309 -0.073 RESID 26 (Q): N 119.530 119.530 120.664 -1.134 RESID 26 (Q): HA 3.895 3.895 3.926 -0.031 RESID 26 (Q): C 176.075 176.075 176.433 -0.358 RESID 26 (Q): CA 56.959 56.959 57.668 -0.709 RESID 26 (Q): CB 28.764 28.764 28.243 0.521 RESID 26 (Q): H 7.467 7.467 7.204 0.263 RESID 27 (F): N 116.668 116.668 115.352 1.316 RESID 27 (F): HA 4.594 4.594 4.400 0.194 RESID 27 (F): C 175.107 175.107 174.270 0.837 RESID 27 (F): CA 56.629 56.629 56.606 0.023 RESID 27 (F): CB 39.909 39.909 38.258 1.651 RESID 27 (F): H 7.343 7.343 6.999 0.344 RESID 28 (S): N 114.121 114.121 114.639 -0.518 RESID 28 (S): HA 4.151 4.151 4.416 -0.265 RESID 28 (S): C 173.703 173.703 173.696 0.007 RESID 28 (S): CA 57.662 57.662 56.836 0.826 RESID 28 (S): CB 63.931 63.931 64.606 -0.675 RESID 28 (S): H 7.336 7.336 7.049 0.287 RESID 29 (D): N 122.733 122.733 125.766 -3.033 RESID 29 (D): HA 4.601 4.601 4.550 0.051 RESID 29 (D): C 176.320 176.320 175.366 0.954 RESID 29 (D): CA 54.194 54.194 53.932 0.262 RESID 29 (D): CB 41.145 41.145 39.853 1.292 RESID 29 (D): H 8.370 8.370 8.707 -0.337 RESID 30 (V): N 119.197 119.197 123.639 -4.442 RESID 30 (V): HA 4.096 4.096 4.018 0.078 RESID 30 (V): C 176.232 176.232 176.939 -0.707 RESID 30 (V): CA 62.417 62.417 63.807 -1.390 RESID 30 (V): CB 33.024 33.024 32.600 0.424 RESID 30 (V): H 7.968 7.968 7.625 0.343 RESID 31 (E): N 124.470 124.470 119.495 4.975 RESID 31 (E): HA 4.260 4.260 4.039 0.221 RESID 31 (E): C 176.526 176.526 178.081 -1.555 RESID 31 (E): CA 56.706 56.706 58.724 -2.018 RESID 31 (E): CB 30.250 30.250 29.551 0.699 RESID 31 (E): H 8.502 8.502 8.621 -0.119 RESID 32 (E): N 122.145 122.145 119.096 3.049 RESID 32 (E): HA 4.233 4.233 4.141 0.092 RESID 32 (E): C 176.172 176.172 175.908 0.264 RESID 32 (E): CA 56.732 56.732 58.289 -1.558 RESID 32 (E): CB 30.643 30.643 30.073 0.570 RESID 32 (E): H 8.426 8.426 8.703 -0.277 RESID 33 (N): N 119.562 119.562 117.353 2.209 RESID 33 (N): HA 4.708 4.708 4.791 -0.083 RESID 33 (N): C 174.983 174.983 174.026 0.957 RESID 33 (N): CA 53.360 53.360 52.836 0.524 RESID 33 (N): CB 38.994 38.994 39.015 -0.021 RESID 33 (N): H 8.503 8.503 8.280 0.223 RESID 34 (R): N 122.040 122.040 125.756 -3.716 RESID 34 (R): HA 4.411 4.411 4.287 0.124 RESID 34 (R): C 176.470 176.470 175.605 0.865 RESID 34 (R): CA 56.151 56.151 57.121 -0.970 RESID 34 (R): CB 30.891 30.891 30.215 0.676 RESID 34 (R): H 8.330 8.330 8.630 -0.300 RESID 35 (T): N 115.850 115.850 122.656 -6.806 RESID 35 (T): HA 4.329 4.329 4.468 -0.139 RESID 35 (T): C 174.429 174.429 173.731 0.698 RESID 35 (T): CA 62.079 62.079 61.730 0.349 RESID 35 (T): CB 69.825 69.825 69.450 0.375 RESID 35 (T): H 8.283 8.283 8.393 -0.110 RESID 36 (E): N 123.074 123.074 127.019 -3.945 RESID 36 (E): HA 4.311 4.311 4.417 -0.106 RESID 36 (E): C 175.641 175.641 175.448 0.193 RESID 36 (E): CA 56.396 56.396 55.819 0.577 RESID 36 (E): CB 30.379 30.379 29.913 0.466 RESID 36 (E): H 8.402 8.402 8.732 -0.330 RESID 37 (A): N 126.190 126.190 130.300 -4.110 RESID 37 (A): HA 4.613 4.613 4.605 0.008 RESID 37 (A): C 175.419 175.419 175.470 -0.051 RESID 37 (A): CA 50.532 50.532 50.001 0.531 RESID 37 (A): CB 18.633 18.633 19.060 -0.427 RESID 37 (A): H 8.314 8.314 8.280 0.034 RESID 38 (P): HA 4.427 4.427 4.546 -0.119 RESID 38 (P): C 177.029 177.029 176.101 0.928 RESID 38 (P): CA 63.216 63.216 62.255 0.961 RESID 38 (P): CB 32.134 32.134 32.635 -0.501 RESID 39 (E): N 121.295 121.295 121.835 -0.540 RESID 39 (E): HA 4.301 4.301 4.382 -0.081 RESID 39 (E): C 177.079 177.079 177.645 -0.566 RESID 39 (E): CA 56.836 56.836 56.820 0.016 RESID 39 (E): CB 30.441 30.441 29.069 1.372 RESID 39 (E): H 8.640 8.640 8.455 0.185 RESID 40 (G): N 110.317 110.317 113.273 -2.956 RESID 40 (G): C 174.602 174.602 175.115 -0.513 RESID 40 (G): CA 45.485 45.485 45.117 0.368 RESID 40 (G): H 8.521 8.521 8.500 0.021 RESID 41 (T): N 113.178 113.178 116.666 -3.488 RESID 41 (T): HA 4.385 4.385 4.011 0.374 RESID 41 (T): C 175.499 175.499 176.696 -1.197 RESID 41 (T): CA 62.273 62.273 66.369 -4.096 RESID 41 (T): CB 69.917 69.917 68.956 0.961 RESID 41 (T): H 8.268 8.268 8.690 -0.422 RESID 42 (E): N 123.140 123.140 119.602 3.538 RESID 42 (E): HA 4.371 4.371 4.223 0.148 RESID 42 (E): C 177.161 177.161 177.176 -0.015 RESID 42 (E): CA 57.492 57.492 57.474 0.018 RESID 42 (E): CB 29.924 29.924 28.734 1.190 RESID 42 (E): H 8.847 8.847 9.025 -0.178 RESID 43 (S): N 115.679 115.679 116.715 -1.036 RESID 43 (S): HA 4.430 4.430 4.020 0.410 RESID 43 (S): C 175.673 175.673 176.035 -0.362 RESID 43 (S): CA 58.925 58.925 61.349 -2.424 RESID 43 (S): CB 63.710 63.710 62.741 0.969 RESID 43 (S): H 8.510 8.510 8.404 0.106 RESID 44 (E): N 123.102 123.102 120.074 3.028 RESID 44 (E): HA 3.992 3.992 4.083 -0.091 RESID 44 (E): C 177.924 177.924 178.452 -0.528 RESID 44 (E): CA 59.074 59.074 58.656 0.418 RESID 44 (E): CB 29.413 29.413 29.464 -0.051 RESID 44 (E): H 8.350 8.350 8.031 0.319 RESID 45 (A): N 120.958 120.958 122.634 -1.676 RESID 45 (A): HA 4.131 4.131 4.125 0.006 RESID 45 (A): C 180.641 180.641 179.040 1.601 RESID 45 (A): CA 55.157 55.157 55.030 0.127 RESID 45 (A): CB 18.575 18.575 18.737 -0.162 RESID 45 (A): H 8.227 8.227 7.509 0.718 RESID 46 (V): N 118.867 118.867 119.642 -0.775 RESID 46 (V): HA 3.496 3.496 3.670 -0.174 RESID 46 (V): C 176.724 176.724 176.887 -0.163 RESID 46 (V): CA 66.189 66.189 65.235 0.954 RESID 46 (V): CB 31.811 31.811 30.710 1.101 RESID 46 (V): H 7.569 7.569 7.644 -0.075 RESID 47 (K): N 117.922 117.922 119.339 -1.417 RESID 47 (K): HA 3.719 3.719 3.802 -0.083 RESID 47 (K): C 178.888 178.888 178.764 0.124 RESID 47 (K): CA 59.801 59.801 59.942 -0.141 RESID 47 (K): CB 32.514 32.514 32.195 0.319 RESID 47 (K): H 7.437 7.437 8.305 -0.868 RESID 48 (Q): N 116.490 116.490 118.996 -2.506 RESID 48 (Q): HA 3.712 3.712 4.074 -0.362 RESID 48 (Q): C 177.625 177.625 177.610 0.015 RESID 48 (Q): CA 59.027 59.027 58.067 0.960 RESID 48 (Q): CB 28.103 28.103 28.183 -0.080 RESID 48 (Q): H 8.168 8.168 7.428 0.741 RESID 49 (A): N 120.362 120.362 124.323 -3.961 RESID 49 (A): HA 4.227 4.227 4.007 0.220 RESID 49 (A): C 179.807 179.807 179.529 0.278 RESID 49 (A): CA 54.930 54.930 55.063 -0.133 RESID 49 (A): CB 18.708 18.708 18.342 0.366 RESID 49 (A): H 7.789 7.789 8.126 -0.337 RESID 50 (L): N 120.591 120.591 118.191 2.400 RESID 50 (L): HA 4.151 4.151 4.191 -0.040 RESID 50 (L): C 179.225 179.225 179.188 0.037 RESID 50 (L): CA 58.581 58.581 57.394 1.187 RESID 50 (L): CB 42.279 42.279 40.489 1.790 RESID 50 (L): H 8.491 8.491 8.673 -0.182 RESID 51 (R): N 118.934 118.934 120.246 -1.312 RESID 51 (R): HA 3.772 3.772 3.765 0.007 RESID 51 (R): C 178.618 178.618 178.606 0.012 RESID 51 (R): CA 60.954 60.954 59.406 1.548 RESID 51 (R): CB 30.888 30.888 29.814 1.074 RESID 51 (R): H 8.170 8.170 7.508 0.662 RESID 52 (E): N 116.532 116.532 118.814 -2.282 RESID 52 (E): HA 4.156 4.156 4.109 0.047 RESID 52 (E): C 179.937 179.937 178.588 1.349 RESID 52 (E): CA 59.383 59.383 58.763 0.620 RESID 52 (E): CB 29.640 29.640 29.525 0.115 RESID 52 (E): H 7.914 7.914 7.721 0.193 RESID 53 (A): N 123.226 123.226 121.950 1.276 RESID 53 (A): HA 4.473 4.473 3.524 0.949 RESID 53 (A): C 181.683 181.683 179.754 1.929 RESID 53 (A): CA 55.114 55.114 54.818 0.296 RESID 53 (A): CB 19.476 19.476 18.144 1.332 RESID 53 (A): H 8.902 8.902 8.506 0.396 RESID 54 (G): N 108.711 108.711 105.656 3.055 RESID 54 (G): C 175.330 175.330 175.926 -0.596 RESID 54 (G): CA 47.111 47.111 47.230 -0.119 RESID 54 (G): H 9.186 9.186 8.702 0.484 RESID 55 (D): N 122.891 122.891 121.007 1.884 RESID 55 (D): C 179.023 179.023 177.844 1.179 RESID 55 (D): CA 57.752 57.752 56.731 1.021 RESID 55 (D): CB 39.839 39.839 41.271 -1.432 RESID 55 (D): H 8.224 8.224 7.602 0.622 RESID 56 (E): N 120.753 120.753 121.011 -0.258 RESID 56 (E): HA 4.180 4.180 4.046 0.134 RESID 56 (E): C 178.472 178.472 178.759 -0.287 RESID 56 (E): CA 59.600 59.600 59.163 0.437 RESID 56 (E): CB 29.782 29.782 29.512 0.270 RESID 56 (E): H 8.282 8.282 7.946 0.336 RESID 57 (F): N 121.604 121.604 119.608 1.996 RESID 57 (F): HA 4.341 4.341 4.259 0.082 RESID 57 (F): C 177.008 177.008 177.267 -0.259 RESID 57 (F): CA 61.915 61.915 61.797 0.118 RESID 57 (F): CB 40.025 40.025 39.612 0.413 RESID 57 (F): H 8.671 8.671 8.713 -0.042 RESID 58 (E): N 116.765 116.765 120.182 -3.417 RESID 58 (E): HA 3.667 3.667 3.945 -0.278 RESID 58 (E): C 177.661 177.661 178.286 -0.625 RESID 58 (E): CA 58.795 58.795 59.512 -0.717 RESID 58 (E): CB 29.783 29.783 29.573 0.210 RESID 58 (E): H 8.136 8.136 7.895 0.241 RESID 59 (L): N 117.344 117.344 117.660 -0.316 RESID 59 (L): HA 4.201 4.201 4.289 -0.088 RESID 59 (L): C 178.953 178.953 177.557 1.396 RESID 59 (L): CA 56.973 56.973 56.065 0.908 RESID 59 (L): CB 42.976 42.976 42.170 0.806 RESID 59 (L): H 7.513 7.513 8.067 -0.554 RESID 60 (R): N 117.779 117.779 119.941 -2.162 RESID 60 (R): HA 3.957 3.957 4.084 -0.127 RESID 60 (R): C 177.342 177.342 176.845 0.497 RESID 60 (R): CA 57.901 57.901 57.071 0.831 RESID 60 (R): CB 31.153 31.153 31.442 -0.289 RESID 60 (R): H 8.072 8.072 7.236 0.836 RESID 61 (Y): N 119.056 119.056 117.235 1.821 RESID 61 (Y): HA 4.744 4.744 4.702 0.042 RESID 61 (Y): C 175.214 175.214 175.300 -0.086 RESID 61 (Y): CA 56.294 56.294 56.232 0.062 RESID 61 (Y): CB 37.024 37.024 38.190 -1.166 RESID 61 (Y): H 8.050 8.050 8.168 -0.118 RESID 62 (R): N 119.956 119.956 122.415 -2.459 RESID 62 (R): HA 4.058 4.058 4.052 0.006 RESID 62 (R): C 178.183 178.183 177.986 0.197 RESID 62 (R): CA 59.025 59.025 59.877 -0.852 RESID 62 (R): CB 30.139 30.139 30.190 -0.051 RESID 62 (R): H 7.419 7.419 8.356 -0.937 RESID 63 (R): HA 4.222 4.222 4.190 0.032 RESID 63 (R): C 177.387 177.387 178.080 -0.693 RESID 63 (R): CA 57.730 57.730 59.108 -1.377 RESID 63 (R): CB 29.179 29.179 29.529 -0.350 RESID 64 (A): N 122.003 122.003 121.828 0.175 RESID 64 (A): HA 4.100 4.100 4.259 -0.159 RESID 64 (A): C 179.975 179.975 179.445 0.530 RESID 64 (A): CA 54.579 54.579 54.383 0.196 RESID 64 (A): CB 18.636 18.636 18.491 0.145 RESID 64 (A): H 7.868 7.868 7.858 0.010 RESID 65 (F): N 115.858 115.858 120.767 -4.909 RESID 65 (F): HA 4.800 4.800 4.314 0.486 RESID 65 (F): C 177.376 177.376 177.729 -0.353 RESID 65 (F): CA 58.222 58.222 61.836 -3.614 RESID 65 (F): CB 38.877 38.877 39.371 -0.494 RESID 65 (F): H 8.579 8.579 8.883 -0.304 RESID 66 (S): N 116.942 116.942 114.532 2.410 RESID 66 (S): HA 4.223 4.223 3.983 0.240 RESID 66 (S): C 176.472 176.472 176.678 -0.206 RESID 66 (S): CA 61.764 61.764 61.951 -0.187 RESID 66 (S): CB 63.012 63.012 62.780 0.232 RESID 66 (S): H 8.232 8.232 8.361 -0.129 RESID 67 (D): N 121.623 121.623 122.231 -0.608 RESID 67 (D): HA 4.487 4.487 4.471 0.016 RESID 67 (D): C 178.404 178.404 177.965 0.439 RESID 67 (D): CA 56.827 56.827 56.732 0.095 RESID 67 (D): CB 40.176 40.176 41.416 -1.240 RESID 67 (D): H 8.476 8.476 7.479 0.997 RESID 68 (L): N 121.200 121.200 120.456 0.744 RESID 68 (L): HA 4.104 4.104 4.140 -0.036 RESID 68 (L): C 179.046 179.046 178.798 0.248 RESID 68 (L): CA 57.972 57.972 57.091 0.881 RESID 68 (L): CB 42.555 42.555 42.052 0.503 RESID 68 (L): H 7.889 7.889 8.236 -0.347 RESID 69 (T): N 110.282 110.282 114.890 -4.608 RESID 69 (T): HA 4.086 4.086 3.514 0.572 RESID 69 (T): C 177.457 177.457 176.362 1.095 RESID 69 (T): CA 65.839 65.839 66.045 -0.206 RESID 69 (T): CB 68.442 68.442 68.005 0.437 RESID 69 (T): H 8.493 8.493 8.442 0.051 RESID 70 (S): N 116.582 116.582 117.820 -1.238 RESID 70 (S): HA 4.330 4.330 3.802 0.528 RESID 70 (S): C 175.607 175.607 176.222 -0.615 RESID 70 (S): CA 60.676 60.676 61.202 -0.526 RESID 70 (S): CB 63.301 63.301 62.746 0.555 RESID 70 (S): H 7.754 7.754 7.605 0.149 RESID 71 (Q): N 119.129 119.129 121.511 -2.382 RESID 71 (Q): HA 4.108 4.108 4.150 -0.042 RESID 71 (Q): C 176.338 176.338 176.854 -0.516 RESID 71 (Q): CA 57.407 57.407 57.765 -0.358 RESID 71 (Q): CB 29.533 29.533 28.778 0.755 RESID 71 (Q): H 7.754 7.754 7.524 0.230 RESID 72 (L): N 118.804 118.804 118.431 0.373 RESID 72 (L): HA 4.312 4.312 4.409 -0.097 RESID 72 (L): C 174.285 174.285 175.466 -1.181 RESID 72 (L): CA 55.437 55.437 53.199 2.238 RESID 72 (L): CB 43.888 43.888 42.827 1.062 RESID 72 (L): H 7.577 7.577 7.151 0.426 RESID 73 (H): HA 4.644 4.644 4.457 0.187 RESID 73 (H): C 174.452 174.452 175.241 -0.789 RESID 73 (H): CA 54.964 54.964 58.248 -3.284 RESID 73 (H): CB 28.747 28.747 29.485 -0.738 RESID 74 (I): N 122.470 122.470 127.553 -5.083 RESID 74 (I): HA 4.207 4.207 4.219 -0.012 RESID 74 (I): CA 61.962 61.962 61.247 0.715 RESID 74 (I): CB 38.952 38.952 38.430 0.522 RESID 74 (I): H 8.767 8.767 8.114 0.653 RESID 75 (T): N 120.535 120.535 125.647 -5.112 RESID 75 (T): HA 4.325 4.325 4.469 -0.144 RESID 75 (T): H 7.953 7.953 8.013 -0.060 RESID 77 (G): CA 44.791 44.791 45.041 -0.250 RESID 78 (T): N 130.040 130.040 114.084 15.956 RESID 78 (T): HA 4.147 4.147 4.444 -0.297 RESID 78 (T): H 8.795 8.795 7.954 0.841 RESID 79 (A): HA 4.827 4.827 4.592 0.235 RESID 79 (A): C 177.644 177.644 176.424 1.220 RESID 79 (A): CA 51.117 51.117 51.378 -0.261 RESID 79 (A): CB 21.518 21.518 20.172 1.346 RESID 80 (Y): N 121.374 121.374 120.425 0.949 RESID 80 (Y): HA 4.648 4.648 3.376 1.272 RESID 80 (Y): C 176.560 176.560 176.613 -0.053 RESID 80 (Y): CA 60.846 60.846 60.749 0.097 RESID 80 (Y): CB 38.165 38.165 38.362 -0.197 RESID 80 (Y): H 8.858 8.858 8.467 0.391 RESID 81 (Q): N 115.124 115.124 118.249 -3.125 RESID 81 (Q): HA 3.802 3.802 3.830 -0.028 RESID 81 (Q): C 178.330 178.330 178.061 0.269 RESID 81 (Q): CA 59.911 59.911 58.919 0.993 RESID 81 (Q): CB 28.016 28.016 27.665 0.351 RESID 81 (Q): H 8.532 8.532 8.663 -0.131 RESID 82 (S): N 114.423 114.423 115.577 -1.154 RESID 82 (S): HA 4.253 4.253 4.128 0.125 RESID 82 (S): CA 62.089 62.089 61.083 1.006 RESID 82 (S): CB 63.338 63.338 62.724 0.614 RESID 82 (S): H 7.356 7.356 7.519 -0.163 RESID 83 (F): HA 3.937 3.937 4.033 -0.096 RESID 83 (F): C 175.136 175.136 176.452 -1.316 RESID 83 (F): CA 61.335 61.335 60.689 0.646 RESID 83 (F): CB 39.433 39.433 39.209 0.224 RESID 84 (E): N 119.917 119.917 119.369 0.548 RESID 84 (E): HA 3.331 3.331 3.463 -0.132 RESID 84 (E): C 177.012 177.012 178.328 -1.316 RESID 84 (E): CA 59.146 59.146 59.517 -0.370 RESID 84 (E): CB 30.460 30.460 29.106 1.354 RESID 84 (E): H 8.659 8.659 8.402 0.257 RESID 85 (Q): N 115.027 115.027 116.808 -1.781 RESID 85 (Q): HA 3.888 3.888 3.928 -0.040 RESID 85 (Q): C 178.571 178.571 177.852 0.719 RESID 85 (Q): CA 59.103 59.103 58.309 0.794 RESID 85 (Q): CB 28.586 28.586 28.694 -0.108 RESID 85 (Q): H 7.592 7.592 7.486 0.106 RESID 86 (V): N 118.481 118.481 117.000 1.481 RESID 86 (V): HA 3.644 3.644 3.756 -0.112 RESID 86 (V): C 177.898 177.898 177.910 -0.012 RESID 86 (V): CA 66.100 66.100 64.936 1.163 RESID 86 (V): CB 31.799 31.799 32.148 -0.349 RESID 86 (V): H 7.164 7.164 7.189 -0.025 RESID 87 (V): N 119.825 119.825 117.942 1.883 RESID 87 (V): HA 3.028 3.028 3.494 -0.466 RESID 87 (V): C 177.853 177.853 177.265 0.588 RESID 87 (V): CA 66.394 66.394 64.893 1.501 RESID 87 (V): CB 31.044 31.044 30.106 0.938 RESID 87 (V): H 7.980 7.980 7.561 0.419 RESID 88 (N): N 117.625 117.625 118.669 -1.044 RESID 88 (N): HA 4.283 4.283 4.533 -0.250 RESID 88 (N): C 178.987 178.987 177.060 1.927 RESID 88 (N): CA 55.449 55.449 55.164 0.285 RESID 88 (N): CB 37.329 37.329 38.434 -1.105 RESID 88 (N): H 8.437 8.437 8.345 0.092 RESID 89 (E): N 118.940 118.940 119.614 -0.674 RESID 89 (E): HA 4.001 4.001 4.139 -0.138 RESID 89 (E): C 179.305 179.305 178.688 0.617 RESID 89 (E): CA 59.016 59.016 58.110 0.906 RESID 89 (E): CB 29.120 29.120 29.132 -0.012 RESID 89 (E): H 7.377 7.377 7.974 -0.597 RESID 90 (L): N 120.797 120.797 120.288 0.509 RESID 90 (L): HA 3.821 3.821 3.977 -0.156 RESID 90 (L): C 178.249 178.249 178.444 -0.195 RESID 90 (L): CA 57.491 57.491 57.493 -0.002 RESID 90 (L): CB 41.502 41.502 41.655 -0.153 RESID 90 (L): H 7.608 7.608 7.376 0.232 RESID 91 (F): N 113.366 113.366 118.617 -5.251 RESID 91 (F): HA 4.532 4.532 4.076 0.456 RESID 91 (F): C 176.475 176.475 178.064 -1.589 RESID 91 (F): CA 57.504 57.504 61.287 -3.783 RESID 91 (F): CB 39.470 39.470 39.204 0.266 RESID 91 (F): H 7.024 7.024 7.618 -0.594 RESID 92 (R): N 123.994 123.994 119.134 4.860 RESID 92 (R): HA 3.965 3.965 4.155 -0.190 RESID 92 (R): C 177.152 177.152 177.511 -0.359 RESID 92 (R): CA 59.743 59.743 57.912 1.831 RESID 92 (R): CB 30.171 30.171 29.792 0.379 RESID 92 (R): H 7.237 7.237 8.098 -0.861 RESID 93 (D): N 116.866 116.866 117.326 -0.460 RESID 93 (D): HA 4.823 4.823 4.590 0.233 RESID 93 (D): C 175.589 175.589 176.601 -1.012 RESID 93 (D): CA 54.068 54.068 54.732 -0.664 RESID 93 (D): CB 40.755 40.755 40.953 -0.198 RESID 93 (D): H 8.711 8.711 7.890 0.821 RESID 94 (G): N 108.978 108.978 107.839 1.139 RESID 94 (G): C 172.635 172.635 174.768 -2.133 RESID 94 (G): CA 43.818 43.818 44.564 -0.746 RESID 94 (G): H 7.582 7.582 7.457 0.125 RESID 95 (V): N 120.777 120.777 118.948 1.829 RESID 95 (V): HA 3.545 3.545 3.409 0.136 RESID 95 (V): C 174.452 174.452 174.279 0.173 RESID 95 (V): CA 62.875 62.875 63.503 -0.628 RESID 95 (V): CB 32.148 32.148 31.259 0.888 RESID 95 (V): H 8.293 8.293 7.108 1.185 RESID 96 (N): N 116.198 116.198 125.895 -9.697 RESID 96 (N): HA 4.070 4.070 4.360 -0.290 RESID 96 (N): C 175.243 175.243 175.404 -0.161 RESID 96 (N): CA 51.784 51.784 51.194 0.590 RESID 96 (N): CB 39.849 39.849 40.594 -0.745 RESID 96 (N): H 6.401 6.401 7.769 -1.368 RESID 97 (W): N 118.776 118.776 120.602 -1.826 RESID 97 (W): HA 4.588 4.588 4.366 0.222 RESID 97 (W): C 178.207 178.207 178.062 0.145 RESID 97 (W): CA 61.083 61.083 61.048 0.035 RESID 97 (W): CB 30.676 30.676 29.387 1.289 RESID 97 (W): H 8.530 8.530 8.756 -0.226 RESID 98 (G): N 106.573 106.573 105.863 0.710 RESID 98 (G): C 177.485 177.485 176.168 1.317 RESID 98 (G): CA 47.505 47.505 46.409 1.096 RESID 98 (G): H 8.634 8.634 8.666 -0.032 RESID 99 (R): N 121.627 121.627 120.500 1.127 RESID 99 (R): HA 3.999 3.999 4.052 -0.053 RESID 99 (R): C 177.693 177.693 178.281 -0.588 RESID 99 (R): CA 58.487 58.487 57.824 0.663 RESID 99 (R): CB 31.363 31.363 29.726 1.637 RESID 99 (R): H 8.214 8.214 7.831 0.383 RESID 100 (I): N 121.379 121.379 120.659 0.720 RESID 100 (I): HA 3.986 3.986 3.933 0.053 RESID 100 (I): C 178.143 178.143 178.009 0.134 RESID 100 (I): CA 67.148 67.148 64.785 2.362 RESID 100 (I): CB 37.099 37.099 37.532 -0.433 RESID 100 (I): H 7.810 7.810 7.139 0.671 RESID 101 (V): N 121.444 121.444 119.957 1.487 RESID 101 (V): HA 3.458 3.458 3.391 0.067 RESID 101 (V): C 177.752 177.752 177.774 -0.022 RESID 101 (V): CA 68.165 68.165 66.304 1.861 RESID 101 (V): CB 31.423 31.423 30.446 0.977 RESID 101 (V): H 8.378 8.378 7.567 0.811 RESID 102 (A): N 121.864 121.864 122.761 -0.897 RESID 102 (A): HA 3.174 3.174 3.288 -0.114 RESID 102 (A): C 178.223 178.223 180.002 -1.779 RESID 102 (A): CA 55.256 55.256 54.121 1.135 RESID 102 (A): CB 18.631 18.631 17.795 0.836 RESID 102 (A): H 7.693 7.693 7.947 -0.254 RESID 103 (F): N 119.560 119.560 120.069 -0.509 RESID 103 (F): HA 3.986 3.986 4.179 -0.193 RESID 103 (F): C 176.264 176.264 177.130 -0.866 RESID 103 (F): CA 60.811 60.811 61.249 -0.438 RESID 103 (F): CB 38.585 38.585 39.182 -0.598 RESID 103 (F): H 8.096 8.096 8.018 0.078 RESID 104 (F): N 120.694 120.694 117.166 3.528 RESID 104 (F): HA 3.347 3.347 3.918 -0.571 RESID 104 (F): C 177.604 177.604 177.462 0.142 RESID 104 (F): CA 62.995 62.995 59.574 3.421 RESID 104 (F): CB 36.626 36.626 38.360 -1.734 RESID 104 (F): H 8.087 8.087 8.150 -0.063 RESID 105 (S): N 114.775 114.775 116.054 -1.279 RESID 105 (S): HA 4.444 4.444 4.309 0.135 RESID 105 (S): C 177.605 177.605 176.760 0.845 RESID 105 (S): CA 63.767 63.767 61.289 2.478 RESID 105 (S): CB 63.409 63.409 62.250 1.159 RESID 105 (S): H 8.514 8.514 8.485 0.029 RESID 106 (F): N 124.632 124.632 123.225 1.407 RESID 106 (F): HA 4.071 4.071 4.532 -0.461 RESID 106 (F): C 176.639 176.639 178.522 -1.883 RESID 106 (F): CA 60.185 60.185 59.768 0.417 RESID 106 (F): CB 38.639 38.639 37.842 0.797 RESID 106 (F): H 9.146 9.146 8.196 0.950 RESID 107 (G): N 106.495 106.495 106.747 -0.252 RESID 107 (G): C 176.647 176.647 176.291 0.356 RESID 107 (G): CA 47.998 47.998 47.090 0.908 RESID 107 (G): H 8.063 8.063 7.868 0.195 RESID 108 (G): N 107.786 107.786 108.730 -0.944 RESID 108 (G): C 174.589 174.589 175.067 -0.478 RESID 108 (G): CA 47.931 47.931 46.563 1.368 RESID 108 (G): H 8.900 8.900 8.191 0.709 RESID 109 (A): N 124.959 124.959 123.783 1.176 RESID 109 (A): HA 4.216 4.216 4.432 -0.216 RESID 109 (A): C 181.113 181.113 178.980 2.133 RESID 109 (A): CA 55.098 55.098 54.150 0.948 RESID 109 (A): CB 18.418 18.418 19.522 -1.104 RESID 109 (A): H 8.343 8.343 7.703 0.640 RESID 110 (L): N 119.336 119.336 120.600 -1.264 RESID 110 (L): HA 4.017 4.017 4.289 -0.272 RESID 110 (L): C 180.100 180.100 179.097 1.003 RESID 110 (L): CA 57.400 57.400 57.874 -0.474 RESID 110 (L): CB 42.562 42.562 41.858 0.704 RESID 110 (L): H 8.296 8.296 8.521 -0.225 RESID 111 (C): N 119.466 119.466 116.369 3.097 RESID 111 (C): HA 3.818 3.818 4.047 -0.229 RESID 111 (C): C 175.954 175.954 176.997 -1.043 RESID 111 (C): CA 64.665 64.665 62.642 2.023 RESID 111 (C): CB 26.724 26.724 26.645 0.079 RESID 111 (C): H 8.207 8.207 8.752 -0.545 RESID 112 (V): N 119.086 119.086 122.477 -3.391 RESID 112 (V): HA 3.379 3.379 3.692 -0.313 RESID 112 (V): C 177.356 177.356 178.034 -0.678 RESID 112 (V): CA 67.316 67.316 66.400 0.916 RESID 112 (V): CB 31.944 31.944 31.960 -0.016 RESID 112 (V): H 8.110 8.110 7.686 0.424 RESID 113 (E): N 119.448 119.448 119.339 0.109 RESID 113 (E): HA 4.094 4.094 3.991 0.103 RESID 113 (E): C 178.264 178.264 179.100 -0.836 RESID 113 (E): CA 59.336 59.336 59.553 -0.217 RESID 113 (E): CB 29.326 29.326 29.039 0.287 RESID 113 (E): H 8.190 8.190 8.350 -0.160 RESID 114 (S): N 113.847 113.847 116.150 -2.303 RESID 114 (S): HA 3.886 3.886 4.208 -0.322 RESID 114 (S): C 175.485 175.485 176.256 -0.771 RESID 114 (S): CA 63.249 63.249 61.717 1.532 RESID 114 (S): CB 62.229 62.229 62.937 -0.708 RESID 114 (S): H 7.757 7.757 8.147 -0.390 RESID 115 (V): N 121.093 121.093 120.760 0.333 RESID 115 (V): HA 3.201 3.201 3.502 -0.301 RESID 115 (V): C 179.471 179.471 178.445 1.026 RESID 115 (V): CA 66.746 66.746 65.829 0.917 RESID 115 (V): CB 31.412 31.412 30.727 0.685 RESID 115 (V): H 7.423 7.423 7.435 -0.012 RESID 116 (D): N 123.023 123.023 121.664 1.359 RESID 116 (D): HA 4.398 4.398 4.459 -0.061 RESID 116 (D): C 178.029 178.029 177.615 0.414 RESID 116 (D): CA 57.471 57.471 56.622 0.849 RESID 116 (D): CB 41.004 41.004 41.084 -0.080 RESID 116 (D): H 8.365 8.365 8.297 0.068 RESID 117 (K): N 116.212 116.212 117.924 -1.712 RESID 117 (K): HA 4.384 4.384 4.320 0.064 RESID 117 (K): C 175.049 175.049 175.612 -0.563 RESID 117 (K): CA 55.685 55.685 56.328 -0.643 RESID 117 (K): CB 32.317 32.317 32.502 -0.185 RESID 117 (K): H 7.698 7.698 7.670 0.028 RESID 118 (E): N 114.271 114.271 113.764 0.507 RESID 118 (E): HA 3.973 3.973 3.872 0.101 RESID 118 (E): C 176.065 176.065 175.718 0.347 RESID 118 (E): CA 57.766 57.766 57.760 0.006 RESID 118 (E): CB 26.540 26.540 27.520 -0.980 RESID 118 (E): H 7.959 7.959 8.074 -0.115 RESID 119 (M): N 119.260 119.260 118.777 0.483 RESID 119 (M): HA 4.822 4.822 4.608 0.214 RESID 119 (M): C 176.817 176.817 175.696 1.121 RESID 119 (M): CA 53.675 53.675 54.347 -0.673 RESID 119 (M): CB 31.867 31.867 31.199 0.668 RESID 119 (M): H 8.542 8.542 8.507 0.035 RESID 120 (Q): N 119.766 119.766 120.808 -1.042 RESID 120 (Q): HA 3.489 3.489 3.745 -0.256 RESID 120 (Q): C 177.471 177.471 177.051 0.420 RESID 120 (Q): CA 60.166 60.166 58.217 1.949 RESID 120 (Q): CB 27.667 27.667 28.769 -1.102 RESID 120 (Q): H 8.796 8.796 8.047 0.749 RESID 121 (V): N 117.292 117.292 113.857 3.435 RESID 121 (V): HA 4.056 4.056 3.944 0.112 RESID 121 (V): C 175.676 175.676 176.750 -1.074 RESID 121 (V): CA 63.612 63.612 64.280 -0.668 RESID 121 (V): CB 31.494 31.494 31.310 0.184 RESID 121 (V): H 7.959 7.959 7.779 0.180 RESID 122 (L): N 117.436 117.436 120.492 -3.056 RESID 122 (L): HA 3.872 3.872 3.981 -0.109 RESID 122 (L): C 177.962 177.962 178.513 -0.551 RESID 122 (L): CA 55.528 55.528 57.856 -2.328 RESID 122 (L): CB 41.369 41.369 41.311 0.058 RESID 122 (L): H 7.887 7.887 7.069 0.818 RESID 123 (V): N 120.028 120.028 119.138 0.890 RESID 123 (V): HA 3.379 3.379 3.476 -0.097 RESID 123 (V): C 177.040 177.040 176.950 0.090 RESID 123 (V): CA 67.817 67.817 66.017 1.800 RESID 123 (V): CB 30.889 30.889 31.481 -0.592 RESID 123 (V): H 7.444 7.444 7.416 0.028 RESID 124 (S): N 111.168 111.168 113.843 -2.675 RESID 124 (S): HA 3.979 3.979 4.101 -0.122 RESID 124 (S): C 177.070 177.070 175.964 1.106 RESID 124 (S): CA 61.254 61.254 61.262 -0.008 RESID 124 (S): CB 62.403 62.403 62.538 -0.135 RESID 124 (S): H 8.394 8.394 7.286 1.108 RESID 125 (R): N 123.526 123.526 120.523 3.003 RESID 125 (R): HA 3.710 3.710 3.872 -0.162 RESID 125 (R): C 175.751 175.751 177.659 -1.908 RESID 125 (R): CA 58.738 58.738 58.115 0.622 RESID 125 (R): CB 29.845 29.845 29.036 0.809 RESID 125 (R): H 6.696 6.696 7.229 -0.533 RESID 126 (I): N 118.795 118.795 121.379 -2.584 RESID 126 (I): HA 2.855 2.855 3.229 -0.374 RESID 126 (I): C 177.974 177.974 177.278 0.696 RESID 126 (I): CA 64.959 64.959 65.054 -0.095 RESID 126 (I): CB 37.666 37.666 37.376 0.290 RESID 126 (I): H 8.124 8.124 8.087 0.037 RESID 127 (A): N 119.674 119.674 121.250 -1.576 RESID 127 (A): HA 3.902 3.902 3.884 0.018 RESID 127 (A): C 179.395 179.395 179.166 0.229 RESID 127 (A): CA 55.287 55.287 55.034 0.253 RESID 127 (A): CB 18.520 18.520 17.997 0.523 RESID 127 (A): H 7.711 7.711 7.565 0.146 RESID 128 (A): N 120.850 120.850 121.864 -1.014 RESID 128 (A): HA 4.173 4.173 3.961 0.212 RESID 128 (A): C 181.038 181.038 179.556 1.482 RESID 128 (A): CA 55.261 55.261 55.155 0.106 RESID 128 (A): CB 17.822 17.822 18.433 -0.611 RESID 128 (A): H 7.356 7.356 7.434 -0.078 RESID 129 (W): N 121.648 121.648 119.269 2.379 RESID 129 (W): C 179.558 179.558 178.960 0.598 RESID 129 (W): CA 57.788 57.788 58.991 -1.203 RESID 129 (W): CB 28.918 28.918 28.235 0.683 RESID 129 (W): H 9.087 9.087 8.144 0.943 RESID 130 (M): N 117.535 117.535 118.540 -1.005 RESID 130 (M): HA 4.345 4.345 4.618 -0.273 RESID 130 (M): C 178.170 178.170 178.766 -0.596 RESID 130 (M): CA 60.179 60.179 59.879 0.300 RESID 130 (M): CB 34.928 34.928 32.190 2.738 RESID 130 (M): H 9.031 9.031 8.636 0.395 RESID 131 (A): N 120.973 120.973 121.913 -0.940 RESID 131 (A): HA 4.100 4.100 4.147 -0.047 RESID 131 (A): C 176.249 176.249 179.597 -3.348 RESID 131 (A): CA 56.176 56.176 55.468 0.708 RESID 131 (A): CB 17.634 17.634 18.110 -0.476 RESID 131 (A): H 8.274 8.274 8.523 -0.249 RESID 132 (T): N 117.211 117.211 117.125 0.086 RESID 132 (T): HA 3.959 3.959 3.898 0.061 RESID 132 (T): C 175.035 175.035 176.371 -1.336 RESID 132 (T): CA 67.312 67.312 67.979 -0.667 RESID 132 (T): CB 69.177 69.177 68.805 0.372 RESID 132 (T): H 8.648 8.648 8.264 0.384 RESID 133 (Y): N 123.705 123.705 124.052 -0.347 RESID 133 (Y): HA 4.018 4.018 4.565 -0.547 RESID 133 (Y): C 179.551 179.551 177.865 1.686 RESID 133 (Y): CA 63.577 63.577 61.898 1.679 RESID 133 (Y): CB 39.312 39.312 38.889 0.423 RESID 133 (Y): H 8.964 8.964 8.895 0.069 RESID 134 (L): N 119.671 119.671 120.773 -1.102 RESID 134 (L): HA 3.832 3.832 3.969 -0.137 RESID 134 (L): C 178.321 178.321 178.567 -0.246 RESID 134 (L): CA 59.586 59.586 58.070 1.516 RESID 134 (L): CB 42.898 42.898 41.941 0.958 RESID 134 (L): H 8.853 8.853 8.846 0.007 RESID 135 (N): N 117.661 117.661 116.665 0.996 RESID 135 (N): HA 4.353 4.353 4.580 -0.227 RESID 135 (N): C 176.407 176.407 176.939 -0.532 RESID 135 (N): CA 56.883 56.883 55.747 1.136 RESID 135 (N): CB 39.219 39.219 38.526 0.693 RESID 135 (N): H 8.455 8.455 8.592 -0.137 RESID 136 (D): N 115.939 115.939 117.978 -2.039 RESID 136 (D): HA 4.335 4.335 4.514 -0.179 RESID 136 (D): C 177.798 177.798 177.813 -0.015 RESID 136 (D): CA 56.501 56.501 56.374 0.126 RESID 136 (D): CB 40.861 40.861 41.569 -0.708 RESID 136 (D): H 8.580 8.580 8.336 0.244 RESID 137 (H): N 112.071 112.071 117.192 -5.121 RESID 137 (H): HA 4.552 4.552 4.299 0.253 RESID 137 (H): C 175.780 175.780 177.013 -1.233 RESID 137 (H): CA 56.529 56.529 58.295 -1.766 RESID 137 (H): CB 30.890 30.890 30.962 -0.072 RESID 137 (H): H 8.202 8.202 7.900 0.302 RESID 138 (L): N 117.363 117.363 120.566 -3.203 RESID 138 (L): HA 4.550 4.550 4.337 0.213 RESID 138 (L): C 176.369 176.369 178.161 -1.792 RESID 138 (L): CA 55.696 55.696 56.197 -0.501 RESID 138 (L): CB 43.465 43.465 41.947 1.518 RESID 138 (L): H 7.306 7.306 8.014 -0.708 RESID 139 (E): N 121.917 121.917 120.438 1.479 RESID 139 (E): HA 4.351 4.351 3.974 0.377 RESID 139 (E): C 173.816 173.816 175.957 -2.141 RESID 139 (E): CA 60.529 60.529 61.459 -0.930 RESID 139 (E): CB 27.774 27.774 27.368 0.406 RESID 139 (E): H 8.706 8.706 8.598 0.108 RESID 140 (P): HA 4.234 4.234 4.205 0.029 RESID 140 (P): C 179.159 179.159 178.754 0.405 RESID 140 (P): CA 66.582 66.582 65.775 0.807 RESID 140 (P): CB 30.747 30.747 31.386 -0.639 RESID 141 (W): N 118.367 118.367 119.503 -1.136 RESID 141 (W): HA 3.855 3.855 4.323 -0.468 RESID 141 (W): C 179.411 179.411 178.093 1.318 RESID 141 (W): CA 62.205 62.205 60.945 1.260 RESID 141 (W): CB 28.928 28.928 29.584 -0.656 RESID 141 (W): H 7.195 7.195 7.497 -0.302 RESID 142 (I): N 122.553 122.553 119.841 2.712 RESID 142 (I): HA 2.891 2.891 3.378 -0.487 RESID 142 (I): C 178.924 178.924 178.084 0.840 RESID 142 (I): CA 66.241 66.241 65.519 0.721 RESID 142 (I): CB 38.314 38.314 37.520 0.794 RESID 142 (I): H 8.511 8.511 8.430 0.081 RESID 143 (Q): N 116.777 116.777 118.199 -1.422 RESID 143 (Q): HA 3.920 3.920 3.939 -0.019 RESID 143 (Q): C 179.455 179.455 178.613 0.842 RESID 143 (Q): CA 58.567 58.567 58.622 -0.055 RESID 143 (Q): CB 28.068 28.068 28.110 -0.042 RESID 143 (Q): H 8.514 8.514 8.340 0.174 RESID 144 (E): N 119.467 119.467 118.397 1.070 RESID 144 (E): HA 4.084 4.084 4.007 0.077 RESID 144 (E): C 176.785 176.785 177.648 -0.863 RESID 144 (E): CA 57.902 57.902 58.493 -0.591 RESID 144 (E): CB 29.915 29.915 29.406 0.509 RESID 144 (E): H 7.646 7.646 7.945 -0.299 RESID 145 (N): N 116.904 116.904 115.101 1.803 RESID 145 (N): HA 4.454 4.454 4.576 -0.122 RESID 145 (N): C 173.890 173.890 175.169 -1.279 RESID 145 (N): CA 53.652 53.652 52.932 0.720 RESID 145 (N): CB 38.204 38.204 38.864 -0.660 RESID 145 (N): H 7.195 7.195 7.390 -0.195 RESID 146 (G): N 105.175 105.175 106.770 -1.595 RESID 146 (G): C 175.977 175.977 174.024 1.953 RESID 146 (G): CA 45.723 45.723 44.925 0.798 RESID 146 (G): H 7.438 7.438 7.870 -0.432 RESID 147 (G): N 108.769 108.769 108.425 0.344 RESID 147 (G): C 173.367 173.367 175.201 -1.834 RESID 147 (G): CA 44.532 44.532 44.464 0.068 RESID 147 (G): H 8.580 8.580 7.730 0.850 RESID 148 (W): N 118.433 118.433 122.583 -4.150 RESID 148 (W): HA 4.431 4.431 4.413 0.018 RESID 148 (W): C 178.434 178.434 177.607 0.827 RESID 148 (W): CA 60.558 60.558 60.192 0.366 RESID 148 (W): CB 29.872 29.872 29.677 0.195 RESID 148 (W): H 8.715 8.715 8.633 0.082 RESID 149 (D): N 118.214 118.214 118.914 -0.700 RESID 149 (D): HA 4.446 4.446 4.374 0.072 RESID 149 (D): C 179.629 179.629 178.185 1.444 RESID 149 (D): CA 57.850 57.850 57.354 0.496 RESID 149 (D): CB 40.379 40.379 40.557 -0.178 RESID 149 (D): H 8.897 8.897 8.378 0.519 RESID 150 (T): N 117.183 117.183 115.655 1.528 RESID 150 (T): HA 4.010 4.010 4.032 -0.022 RESID 150 (T): C 175.220 175.220 175.872 -0.652 RESID 150 (T): CA 66.376 66.376 65.429 0.947 RESID 150 (T): CB 68.344 68.344 68.961 -0.617 RESID 150 (T): H 7.632 7.632 7.528 0.104 RESID 151 (F): N 122.603 122.603 122.233 0.370 RESID 151 (F): HA 4.423 4.423 3.626 0.797 RESID 151 (F): C 176.703 176.703 176.074 0.629 RESID 151 (F): CA 61.847 61.847 59.985 1.862 RESID 151 (F): CB 37.952 37.952 38.847 -0.895 RESID 151 (F): H 6.638 6.638 7.113 -0.475 RESID 152 (V): N 117.675 117.675 118.150 -0.475 RESID 152 (V): HA 3.065 3.065 3.383 -0.318 RESID 152 (V): C 178.313 178.313 177.057 1.256 RESID 152 (V): CA 66.780 66.780 65.965 0.815 RESID 152 (V): CB 31.889 31.889 31.279 0.610 RESID 152 (V): H 7.840 7.840 8.596 -0.756 RESID 153 (E): N 120.159 120.159 119.295 0.864 RESID 153 (E): HA 3.925 3.925 3.955 -0.030 RESID 153 (E): C 178.157 178.157 177.691 0.466 RESID 153 (E): CA 59.292 59.292 58.791 0.501 RESID 153 (E): CB 29.569 29.569 29.541 0.028 RESID 153 (E): H 7.484 7.484 7.463 0.021 RESID 154 (L): N 117.518 117.518 117.491 0.027 RESID 154 (L): HA 4.054 4.054 3.893 0.161 RESID 154 (L): C 178.563 178.563 178.311 0.252 RESID 154 (L): CA 56.844 56.844 56.776 0.068 RESID 154 (L): CB 43.739 43.739 42.191 1.548 RESID 154 (L): H 7.701 7.701 7.169 0.532 RESID 155 (Y): N 116.466 116.466 114.119 2.347 RESID 155 (Y): HA 4.227 4.227 4.589 -0.362 RESID 155 (Y): C 176.835 176.835 175.711 1.124 RESID 155 (Y): CA 59.639 59.639 56.997 2.642 RESID 155 (Y): CB 38.891 38.891 38.183 0.708 RESID 155 (Y): H 8.210 8.210 7.304 0.906 RESID 156 (G): N 108.677 108.677 108.257 0.420 RESID 156 (G): C 173.893 173.893 174.469 -0.576 RESID 156 (G): CA 45.627 45.627 43.484 2.143 RESID 156 (G): H 8.125 8.125 7.152 0.973 RESID 157 (N): N 118.537 118.537 119.184 -0.647 RESID 157 (N): HA 4.640 4.640 4.438 0.202 RESID 157 (N): C 175.436 175.436 177.098 -1.662 RESID 157 (N): CA 53.482 53.482 55.473 -1.991 RESID 157 (N): CB 38.726 38.726 38.593 0.133 RESID 157 (N): H 8.429 8.429 8.689 -0.260 RESID 158 (N): N 119.251 119.251 117.763 1.488 RESID 158 (N): HA 4.634 4.634 4.380 0.254 RESID 158 (N): C 175.574 175.574 176.348 -0.774 RESID 158 (N): CA 53.845 53.845 56.093 -2.248 RESID 158 (N): CB 38.841 38.841 38.241 0.600 RESID 158 (N): H 8.444 8.444 8.553 -0.109 RESID 159 (A): N 123.557 123.557 121.562 1.995 RESID 159 (A): HA 4.185 4.185 4.126 0.059 RESID 159 (A): C 178.451 178.451 179.664 -1.213 RESID 159 (A): CA 53.732 53.732 54.493 -0.761 RESID 159 (A): CB 18.793 18.793 18.404 0.389 RESID 159 (A): H 8.216 8.216 7.391 0.825 RESID 160 (A): N 121.918 121.918 121.415 0.503 RESID 160 (A): HA 4.236 4.236 4.081 0.155 RESID 160 (A): C 178.493 178.493 179.308 -0.815 RESID 160 (A): CA 53.131 53.131 54.054 -0.923 RESID 160 (A): CB 18.623 18.623 18.691 -0.068 RESID 160 (A): H 8.159 8.159 7.549 0.610 RESID 161 (A): N 122.552 122.552 120.156 2.396 RESID 161 (A): HA 4.160 4.160 4.034 0.126 RESID 161 (A): C 178.993 178.993 179.452 -0.459 RESID 161 (A): CA 53.807 53.807 54.375 -0.568 RESID 161 (A): CB 18.845 18.845 18.218 0.627 RESID 161 (A): H 8.054 8.054 8.515 -0.461 RESID 162 (E): N 118.709 118.709 117.695 1.014 RESID 162 (E): HA 4.175 4.175 4.198 -0.023 RESID 162 (E): C 177.630 177.630 177.891 -0.261 RESID 162 (E): CA 57.788 57.788 58.095 -0.307 RESID 162 (E): CB 29.767 29.767 29.110 0.657 RESID 162 (E): H 8.330 8.330 7.795 0.535 RESID 163 (S): N 115.336 115.336 114.223 1.113 RESID 163 (S): HA 4.378 4.378 4.622 -0.244 RESID 163 (S): C 175.241 175.241 175.283 -0.042 RESID 163 (S): CA 59.419 59.419 59.002 0.417 RESID 163 (S): CB 63.456 63.456 63.446 0.010 RESID 163 (S): H 8.122 8.122 8.069 0.053 RESID 164 (R): N 121.905 121.905 121.482 0.423 RESID 164 (R): HA 4.328 4.328 4.044 0.284 RESID 164 (R): C 176.812 176.812 177.847 -1.035 RESID 164 (R): CA 56.772 56.772 60.120 -3.348 RESID 164 (R): CB 30.508 30.508 30.248 0.260 RESID 164 (R): H 8.054 8.054 7.558 0.496 RESID 165 (K): N 121.165 121.165 119.119 2.046 RESID 165 (K): HA 4.247 4.247 4.109 0.138 RESID 165 (K): C 177.580 177.580 178.622 -1.042 RESID 165 (K): CA 57.272 57.272 58.916 -1.644 RESID 165 (K): CB 32.845 32.845 31.522 1.323 RESID 165 (K): H 8.111 8.111 8.124 -0.013 RESID 166 (G): N 109.466 109.466 107.765 1.701 RESID 166 (G): C 174.696 174.696 176.124 -1.428 RESID 166 (G): CA 45.691 45.691 46.516 -0.825 RESID 166 (G): H 8.444 8.444 8.245 0.199 RESID 167 (Q): N 119.704 119.704 122.274 -2.570 RESID 167 (Q): HA 4.342 4.342 3.997 0.345 RESID 167 (Q): C 176.093 176.093 177.686 -1.593 RESID 167 (Q): CA 56.161 56.161 58.823 -2.662 RESID 167 (Q): CB 29.403 29.403 28.209 1.194 RESID 167 (Q): H 8.143 8.143 8.207 -0.064 RESID 168 (E): N 121.765 121.765 118.960 2.805 RESID 168 (E): HA 4.224 4.224 4.027 0.197 RESID 168 (E): C 176.750 176.750 179.257 -2.507 RESID 168 (E): CA 57.344 57.344 59.232 -1.888 RESID 168 (E): CB 29.990 29.990 29.558 0.432 RESID 168 (E): H 8.526 8.526 8.173 0.353 RESID 169 (R): N 121.114 121.114 118.450 2.664 RESID 169 (R): HA 4.291 4.291 4.119 0.172 RESID 169 (R): C 177.587 177.587 178.713 -1.126 RESID 169 (R): CA 56.338 56.338 58.770 -2.432 RESID 169 (R): CB 30.516 30.516 30.183 0.333 RESID 169 (R): H 8.284 8.284 7.356 0.928 RESID 170 (L): N 122.853 122.853 120.191 2.662 RESID 170 (L): HA 4.399 4.399 4.117 0.282 RESID 170 (L): C 177.364 177.364 178.057 -0.693 RESID 170 (L): CA 55.290 55.290 57.517 -2.227 RESID 170 (L): CB 42.424 42.424 41.966 0.458 RESID 170 (L): H 8.181 8.181 8.245 -0.064 RESID 171 (E): N 120.823 120.823 114.944 5.879 RESID 171 (E): C 176.255 176.255 176.567 -0.312 RESID 171 (E): CA 56.725 56.725 57.109 -0.384 RESID 171 (E): CB 30.289 30.289 29.873 0.416 RESID 171 (E): H 8.352 8.352 8.142 0.210 N HA C CA CB H RESID 3 (Q): ----- 0.152 0.952 -2.421 0.811 ----- RESID 4 (S): 1.145 -0.112 -0.918 -2.695 0.930 0.295 RESID 5 (N): 2.157 0.071 -0.415 0.125 -0.185 -0.114 RESID 6 (R): -1.226 -0.219 -0.758 0.573 -0.576 0.090 RESID 7 (E): -2.860 -0.088 0.269 -0.373 0.287 -0.389 RESID 8 (L): 0.671 -0.139 -1.054 0.297 0.324 0.168 RESID 9 (V): -1.698 0.279 -1.007 1.285 0.946 0.467 RESID 10 (V): -3.184 -0.293 0.811 0.178 0.664 -0.212 RESID 11 (D): 1.681 -0.109 -0.523 1.637 2.613 -0.459 RESID 12 (F): -0.176 -0.150 0.927 1.475 0.689 0.753 RESID 13 (L): -2.682 -0.002 0.384 0.490 0.406 0.286 RESID 14 (S): -0.126 0.147 0.687 1.146 -0.373 0.071 RESID 15 (Y): 3.230 0.232 1.167 -1.326 -0.373 0.150 RESID 16 (K): 1.623 -0.167 1.357 -0.905 -2.427 0.979 RESID 17 (L): -2.011 -0.028 0.748 0.140 -0.634 -0.046 RESID 18 (S): 4.320 0.223 2.546 0.229 -0.546 0.002 RESID 19 (Q): 3.096 -0.040 0.091 0.641 0.180 0.428 RESID 20 (K): -1.080 0.170 -0.615 -1.962 0.133 -0.477 RESID 21 (G): -1.097 ----- 0.034 0.332 ----- 0.250 RESID 22 (Y): 0.522 0.206 0.371 -0.124 0.042 -0.371 RESID 23 (S): -2.818 0.086 -0.367 -0.447 1.097 -0.267 RESID 24 (W): -0.580 -0.301 0.663 -0.602 1.139 -0.021 RESID 25 (S): -1.599 0.073 -1.722 -1.477 0.748 -0.073 RESID 26 (Q): -1.134 -0.031 -0.358 -0.709 0.521 0.263 RESID 27 (F): 1.316 0.194 0.837 0.023 1.651 0.344 RESID 28 (S): -0.518 -0.265 0.007 0.826 -0.675 0.287 RESID 29 (D): -3.033 0.051 0.954 0.262 1.292 -0.337 RESID 30 (V): -4.442 0.078 -0.707 -1.390 0.424 0.343 RESID 31 (E): 4.975 0.221 -1.555 -2.018 0.699 -0.119 RESID 32 (E): 3.049 0.092 0.264 -1.558 0.570 -0.277 RESID 33 (N): 2.209 -0.083 0.957 0.524 -0.021 0.223 RESID 34 (R): -3.716 0.124 0.865 -0.970 0.676 -0.300 RESID 35 (T): -6.806 -0.139 0.698 0.349 0.375 -0.110 RESID 36 (E): -3.945 -0.106 0.193 0.577 0.466 -0.330 RESID 37 (A): -4.110 0.008 -0.051 0.531 -0.427 0.034 RESID 38 (P): ----- -0.119 0.928 0.961 -0.501 ----- RESID 39 (E): -0.540 -0.081 -0.566 0.016 1.372 0.185 RESID 40 (G): -2.956 ----- -0.513 0.368 ----- 0.021 RESID 41 (T): -3.488 0.374 -1.197 -4.096 0.961 -0.422 RESID 42 (E): 3.538 0.148 -0.015 0.018 1.190 -0.178 RESID 43 (S): -1.036 0.410 -0.362 -2.424 0.969 0.106 RESID 44 (E): 3.028 -0.091 -0.528 0.418 -0.051 0.319 RESID 45 (A): -1.676 0.006 1.601 0.127 -0.162 0.718 RESID 46 (V): -0.775 -0.174 -0.163 0.954 1.101 -0.075 RESID 47 (K): -1.417 -0.083 0.124 -0.141 0.319 -0.868 RESID 48 (Q): -2.506 -0.362 0.015 0.960 -0.080 0.741 RESID 49 (A): -3.961 0.220 0.278 -0.133 0.366 -0.337 RESID 50 (L): 2.400 -0.040 0.037 1.187 1.790 -0.182 RESID 51 (R): -1.312 0.007 0.012 1.548 1.074 0.662 RESID 52 (E): -2.282 0.047 1.349 0.620 0.115 0.193 RESID 53 (A): 1.276 0.949 1.929 0.296 1.332 0.396 RESID 54 (G): 3.055 ----- -0.596 -0.119 ----- 0.484 RESID 55 (D): 1.884 ----- 1.179 1.021 -1.432 0.622 RESID 56 (E): -0.258 0.134 -0.287 0.437 0.270 0.336 RESID 57 (F): 1.996 0.082 -0.259 0.118 0.413 -0.042 RESID 58 (E): -3.417 -0.278 -0.625 -0.717 0.210 0.241 RESID 59 (L): -0.316 -0.088 1.396 0.908 0.806 -0.554 RESID 60 (R): -2.162 -0.127 0.497 0.831 -0.289 0.836 RESID 61 (Y): 1.821 0.042 -0.086 0.062 -1.166 -0.118 RESID 62 (R): -2.459 0.006 0.197 -0.852 -0.051 -0.937 RESID 63 (R): ----- 0.032 -0.693 -1.377 -0.350 ----- RESID 64 (A): 0.175 -0.159 0.530 0.196 0.145 0.010 RESID 65 (F): -4.909 0.486 -0.353 -3.614 -0.494 -0.304 RESID 66 (S): 2.410 0.240 -0.206 -0.187 0.232 -0.129 RESID 67 (D): -0.608 0.016 0.439 0.095 -1.240 0.997 RESID 68 (L): 0.744 -0.036 0.248 0.881 0.503 -0.347 RESID 69 (T): -4.608 0.572 1.095 -0.206 0.437 0.051 RESID 70 (S): -1.238 0.528 -0.615 -0.526 0.555 0.149 RESID 71 (Q): -2.382 -0.042 -0.516 -0.358 0.755 0.230 RESID 72 (L): 0.373 -0.097 -1.181 2.238 1.062 0.426 RESID 73 (H): ----- 0.187 -0.789 -3.284 -0.738 ----- RESID 74 (I): -5.083 -0.012 ----- 0.715 0.522 0.653 RESID 75 (T): -5.112 -0.144 ----- ----- ----- -0.060 RESID 77 (G): ----- ----- ----- -0.250 ----- ----- RESID 78 (T): 15.956 -0.297 ----- ----- ----- 0.841 RESID 79 (A): ----- 0.235 1.220 -0.261 1.346 ----- RESID 80 (Y): 0.949 1.272 -0.053 0.097 -0.197 0.391 RESID 81 (Q): -3.125 -0.028 0.269 0.993 0.351 -0.131 RESID 82 (S): -1.154 0.125 ----- 1.006 0.614 -0.163 RESID 83 (F): ----- -0.096 -1.316 0.646 0.224 ----- RESID 84 (E): 0.548 -0.132 -1.316 -0.370 1.354 0.257 RESID 85 (Q): -1.781 -0.040 0.719 0.794 -0.108 0.106 RESID 86 (V): 1.481 -0.112 -0.012 1.163 -0.349 -0.025 RESID 87 (V): 1.883 -0.466 0.588 1.501 0.938 0.419 RESID 88 (N): -1.044 -0.250 1.927 0.285 -1.105 0.092 RESID 89 (E): -0.674 -0.138 0.617 0.906 -0.012 -0.597 RESID 90 (L): 0.509 -0.156 -0.195 -0.002 -0.153 0.232 RESID 91 (F): -5.251 0.456 -1.589 -3.783 0.266 -0.594 RESID 92 (R): 4.860 -0.190 -0.359 1.831 0.379 -0.861 RESID 93 (D): -0.460 0.233 -1.012 -0.664 -0.198 0.821 RESID 94 (G): 1.139 ----- -2.133 -0.746 ----- 0.125 RESID 95 (V): 1.829 0.136 0.173 -0.628 0.888 1.185 RESID 96 (N): -9.697 -0.290 -0.161 0.590 -0.745 -1.368 RESID 97 (W): -1.826 0.222 0.145 0.035 1.289 -0.226 RESID 98 (G): 0.710 ----- 1.317 1.096 ----- -0.032 RESID 99 (R): 1.127 -0.053 -0.588 0.663 1.637 0.383 RESID 100 (I): 0.720 0.053 0.134 2.362 -0.433 0.671 RESID 101 (V): 1.487 0.067 -0.022 1.861 0.977 0.811 RESID 102 (A): -0.897 -0.114 -1.779 1.135 0.836 -0.254 RESID 103 (F): -0.509 -0.193 -0.866 -0.438 -0.598 0.078 RESID 104 (F): 3.528 -0.571 0.142 3.421 -1.734 -0.063 RESID 105 (S): -1.279 0.135 0.845 2.478 1.159 0.029 RESID 106 (F): 1.407 -0.461 -1.883 0.417 0.797 0.950 RESID 107 (G): -0.252 ----- 0.356 0.908 ----- 0.195 RESID 108 (G): -0.944 ----- -0.478 1.368 ----- 0.709 RESID 109 (A): 1.176 -0.216 2.133 0.948 -1.104 0.640 RESID 110 (L): -1.264 -0.272 1.003 -0.474 0.704 -0.225 RESID 111 (C): 3.097 -0.229 -1.043 2.023 0.079 -0.545 RESID 112 (V): -3.391 -0.313 -0.678 0.916 -0.016 0.424 RESID 113 (E): 0.109 0.103 -0.836 -0.217 0.287 -0.160 RESID 114 (S): -2.303 -0.322 -0.771 1.532 -0.708 -0.390 RESID 115 (V): 0.333 -0.301 1.026 0.917 0.685 -0.012 RESID 116 (D): 1.359 -0.061 0.414 0.849 -0.080 0.068 RESID 117 (K): -1.712 0.064 -0.563 -0.643 -0.185 0.028 RESID 118 (E): 0.507 0.101 0.347 0.006 -0.980 -0.115 RESID 119 (M): 0.483 0.214 1.121 -0.673 0.668 0.035 RESID 120 (Q): -1.042 -0.256 0.420 1.949 -1.102 0.749 RESID 121 (V): 3.435 0.112 -1.074 -0.668 0.184 0.180 RESID 122 (L): -3.056 -0.109 -0.551 -2.328 0.058 0.818 RESID 123 (V): 0.890 -0.097 0.090 1.800 -0.592 0.028 RESID 124 (S): -2.675 -0.122 1.106 -0.008 -0.135 1.108 RESID 125 (R): 3.003 -0.162 -1.908 0.622 0.809 -0.533 RESID 126 (I): -2.584 -0.374 0.696 -0.095 0.290 0.037 RESID 127 (A): -1.576 0.018 0.229 0.253 0.523 0.146 RESID 128 (A): -1.014 0.212 1.482 0.106 -0.611 -0.078 RESID 129 (W): 2.379 ----- 0.598 -1.203 0.683 0.943 RESID 130 (M): -1.005 -0.273 -0.596 0.300 2.738 0.395 RESID 131 (A): -0.940 -0.047 -3.348 0.708 -0.476 -0.249 RESID 132 (T): 0.086 0.061 -1.336 -0.667 0.372 0.384 RESID 133 (Y): -0.347 -0.547 1.686 1.679 0.423 0.069 RESID 134 (L): -1.102 -0.137 -0.246 1.516 0.958 0.007 RESID 135 (N): 0.996 -0.227 -0.532 1.136 0.693 -0.137 RESID 136 (D): -2.039 -0.179 -0.015 0.126 -0.708 0.244 RESID 137 (H): -5.121 0.253 -1.233 -1.766 -0.072 0.302 RESID 138 (L): -3.203 0.213 -1.792 -0.501 1.518 -0.708 RESID 139 (E): 1.479 0.377 -2.141 -0.930 0.406 0.108 RESID 140 (P): ----- 0.029 0.405 0.807 -0.639 ----- RESID 141 (W): -1.136 -0.468 1.318 1.260 -0.656 -0.302 RESID 142 (I): 2.712 -0.487 0.840 0.721 0.794 0.081 RESID 143 (Q): -1.422 -0.019 0.842 -0.055 -0.042 0.174 RESID 144 (E): 1.070 0.077 -0.863 -0.591 0.509 -0.299 RESID 145 (N): 1.803 -0.122 -1.279 0.720 -0.660 -0.195 RESID 146 (G): -1.595 ----- 1.953 0.798 ----- -0.432 RESID 147 (G): 0.344 ----- -1.834 0.068 ----- 0.850 RESID 148 (W): -4.150 0.018 0.827 0.366 0.195 0.082 RESID 149 (D): -0.700 0.072 1.444 0.496 -0.178 0.519 RESID 150 (T): 1.528 -0.022 -0.652 0.947 -0.617 0.104 RESID 151 (F): 0.370 0.797 0.629 1.862 -0.895 -0.475 RESID 152 (V): -0.475 -0.318 1.256 0.815 0.610 -0.756 RESID 153 (E): 0.864 -0.030 0.466 0.501 0.028 0.021 RESID 154 (L): 0.027 0.161 0.252 0.068 1.548 0.532 RESID 155 (Y): 2.347 -0.362 1.124 2.642 0.708 0.906 RESID 156 (G): 0.420 ----- -0.576 2.143 ----- 0.973 RESID 157 (N): -0.647 0.202 -1.662 -1.991 0.133 -0.260 RESID 158 (N): 1.488 0.254 -0.774 -2.248 0.600 -0.109 RESID 159 (A): 1.995 0.059 -1.213 -0.761 0.389 0.825 RESID 160 (A): 0.503 0.155 -0.815 -0.923 -0.068 0.610 RESID 161 (A): 2.396 0.126 -0.459 -0.568 0.627 -0.461 RESID 162 (E): 1.014 -0.023 -0.261 -0.307 0.657 0.535 RESID 163 (S): 1.113 -0.244 -0.042 0.417 0.010 0.053 RESID 164 (R): 0.423 0.284 -1.035 -3.348 0.260 0.496 RESID 165 (K): 2.046 0.138 -1.042 -1.644 1.323 -0.013 RESID 166 (G): 1.701 ----- -1.428 -0.825 ----- 0.199 RESID 167 (Q): -2.570 0.345 -1.593 -2.662 1.194 -0.064 RESID 168 (E): 2.805 0.197 -2.507 -1.888 0.432 0.353 RESID 169 (R): 2.664 0.172 -1.126 -2.432 0.333 0.928 RESID 170 (L): 2.662 0.282 -0.693 -2.227 0.458 -0.064 RESID 171 (E): 5.879 ----- -0.312 -0.384 0.416 0.210 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 161 Average Difference: 0.167 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 178 Average Difference: -0.034 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 163 Average Difference: 0.076 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 167 Average Difference: -0.032 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 155 Average Difference: -0.281 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 161 Average Difference: -0.106 +/- 0.454 ppm