For BMRB entry 19826: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.985 -0.617 RESID 2 (Q): C 175.240 175.240 175.100 0.140 RESID 2 (Q): CA 55.688 55.688 55.385 0.303 RESID 2 (Q): CB 29.642 29.642 29.549 0.093 RESID 3 (A): N 126.679 126.679 125.328 1.351 RESID 3 (A): HA 4.311 4.311 4.437 -0.126 RESID 3 (A): C 177.330 177.330 175.646 1.684 RESID 3 (A): CA 52.309 52.309 51.688 0.621 RESID 3 (A): CB 19.368 19.368 20.511 -1.143 RESID 3 (A): H 8.499 8.499 8.273 0.226 RESID 4 (K): N 122.322 122.322 121.254 1.068 RESID 4 (K): HA 4.563 4.563 4.604 -0.041 RESID 4 (K): CA 54.090 54.090 53.911 0.179 RESID 4 (K): CB 32.376 32.376 31.839 0.537 RESID 4 (K): H 8.319 8.319 8.198 0.121 RESID 5 (P): HA 4.440 4.440 4.414 0.026 RESID 5 (P): C 175.750 175.750 176.086 -0.336 RESID 5 (P): CA 63.027 63.027 63.050 -0.023 RESID 5 (P): CB 32.097 32.097 31.732 0.365 RESID 6 (Q): N 118.538 118.538 121.370 -2.832 RESID 6 (Q): HA 4.575 4.575 4.625 -0.050 RESID 6 (Q): C 175.530 175.530 174.880 0.650 RESID 6 (Q): CA 54.046 54.046 54.104 -0.058 RESID 6 (Q): CB 32.079 32.079 31.338 0.741 RESID 6 (Q): H 8.300 8.300 8.109 0.191 RESID 7 (I): N 125.023 125.023 119.777 5.246 RESID 7 (I): HA 4.251 4.251 4.569 -0.318 RESID 7 (I): CA 60.105 60.105 58.652 1.453 RESID 7 (I): CB 38.994 38.994 40.045 -1.051 RESID 7 (I): H 8.583 8.583 8.634 -0.051 RESID 8 (P): HA 4.259 4.259 4.729 -0.470 RESID 8 (P): C 176.970 176.970 175.967 1.003 RESID 8 (P): CA 64.933 64.933 62.444 2.489 RESID 8 (P): CB 32.197 32.197 31.190 1.007 RESID 9 (K): N 119.660 119.660 118.785 0.875 RESID 9 (K): HA 4.270 4.270 3.911 0.359 RESID 9 (K): C 177.250 177.250 174.821 2.429 RESID 9 (K): CA 56.435 56.435 57.406 -0.971 RESID 9 (K): CB 32.530 32.530 30.237 2.293 RESID 9 (K): H 8.225 8.225 8.135 0.090 RESID 10 (D): N 118.815 118.815 118.728 0.087 RESID 10 (D): HA 4.604 4.604 4.865 -0.261 RESID 10 (D): C 176.650 176.650 177.122 -0.472 RESID 10 (D): CA 53.190 53.190 53.340 -0.150 RESID 10 (D): CB 41.349 41.349 43.277 -1.928 RESID 10 (D): H 7.431 7.431 8.099 -0.668 RESID 11 (K): N 124.165 124.165 122.775 1.390 RESID 11 (K): HA 3.907 3.907 4.391 -0.484 RESID 11 (K): C 175.770 175.770 176.429 -0.659 RESID 11 (K): CA 58.103 58.103 57.032 1.071 RESID 11 (K): CB 31.758 31.758 32.295 -0.537 RESID 11 (K): H 8.493 8.493 8.598 -0.105 RESID 12 (S): N 111.394 111.394 112.174 -0.780 RESID 12 (S): HA 4.303 4.303 4.534 -0.231 RESID 12 (S): C 174.080 174.080 173.901 0.179 RESID 12 (S): CA 58.527 58.527 57.131 1.396 RESID 12 (S): CB 64.762 64.762 62.709 2.053 RESID 12 (S): H 8.678 8.678 8.093 0.585 RESID 13 (K): N 124.407 124.407 121.818 2.589 RESID 13 (K): HA 4.517 4.517 4.629 -0.112 RESID 13 (K): C 174.050 174.050 174.778 -0.728 RESID 13 (K): CA 54.713 54.713 55.200 -0.487 RESID 13 (K): CB 33.820 33.820 34.781 -0.960 RESID 13 (K): H 7.620 7.620 7.555 0.065 RESID 14 (V): N 119.792 119.792 124.184 -4.392 RESID 14 (V): HA 2.900 2.900 4.012 -1.112 RESID 14 (V): C 176.720 176.720 175.672 1.048 RESID 14 (V): CA 63.991 63.991 61.773 2.218 RESID 14 (V): CB 32.697 32.697 31.511 1.186 RESID 14 (V): H 7.821 7.821 8.538 -0.717 RESID 15 (A): N 128.347 128.347 129.675 -1.328 RESID 15 (A): HA 4.401 4.401 4.363 0.038 RESID 15 (A): C 176.960 176.960 176.787 0.173 RESID 15 (A): CA 52.340 52.340 53.419 -1.079 RESID 15 (A): CB 21.979 21.979 20.624 1.355 RESID 15 (A): H 9.307 9.307 8.723 0.584 RESID 16 (G): N 104.404 104.404 102.555 1.849 RESID 16 (G): C 170.170 170.170 171.641 -1.471 RESID 16 (G): CA 45.522 45.522 44.913 0.609 RESID 16 (G): H 7.405 7.405 7.183 0.222 RESID 17 (Y): N 117.528 117.528 119.935 -2.407 RESID 17 (Y): HA 5.285 5.285 4.856 0.429 RESID 17 (Y): C 174.370 174.370 174.506 -0.136 RESID 17 (Y): CA 57.439 57.439 57.605 -0.166 RESID 17 (Y): CB 42.924 42.924 40.525 2.399 RESID 17 (Y): H 8.917 8.917 9.002 -0.085 RESID 18 (I): N 123.131 123.131 126.800 -3.669 RESID 18 (I): HA 5.575 5.575 5.011 0.564 RESID 18 (I): C 172.860 172.860 174.136 -1.276 RESID 18 (I): CA 57.480 57.480 59.816 -2.336 RESID 18 (I): CB 42.581 42.581 40.028 2.553 RESID 18 (I): H 9.468 9.468 8.441 1.027 RESID 19 (E): N 126.401 126.401 129.803 -3.402 RESID 19 (E): HA 5.481 5.481 5.335 0.146 RESID 19 (E): C 175.910 175.910 175.257 0.653 RESID 19 (E): CA 54.340 54.340 54.832 -0.492 RESID 19 (E): CB 33.870 33.870 33.215 0.655 RESID 19 (E): H 9.336 9.336 9.270 0.067 RESID 20 (I): N 121.571 121.571 124.715 -3.144 RESID 20 (I): HA 4.995 4.995 4.936 0.059 RESID 20 (I): CA 58.423 58.423 58.378 0.045 RESID 20 (I): CB 39.658 39.658 39.769 -0.111 RESID 20 (I): H 8.791 8.791 9.040 -0.249 RESID 21 (P): HA 4.597 4.597 4.315 0.282 RESID 21 (P): C 180.260 180.260 178.624 1.636 RESID 21 (P): CA 66.040 66.040 65.645 0.395 RESID 21 (P): CB 32.103 32.103 31.961 0.142 RESID 22 (D): N 118.233 118.233 118.436 -0.203 RESID 22 (D): HA 4.430 4.430 4.473 -0.043 RESID 22 (D): C 175.920 175.920 176.490 -0.570 RESID 22 (D): CA 56.904 56.904 56.714 0.190 RESID 22 (D): CB 40.129 40.129 40.199 -0.070 RESID 22 (D): H 9.847 9.847 8.928 0.919 RESID 23 (A): N 117.465 117.465 118.166 -0.701 RESID 23 (A): HA 4.514 4.514 4.402 0.112 RESID 23 (A): C 175.850 175.850 176.316 -0.466 RESID 23 (A): CA 50.045 50.045 50.811 -0.766 RESID 23 (A): CB 21.971 21.971 19.788 2.183 RESID 23 (A): H 7.499 7.499 7.403 0.096 RESID 24 (D): N 119.319 119.319 117.340 1.979 RESID 24 (D): HA 4.317 4.317 4.236 0.081 RESID 24 (D): C 174.610 174.610 175.216 -0.606 RESID 24 (D): CA 55.609 55.609 55.197 0.413 RESID 24 (D): CB 39.919 39.919 39.928 -0.009 RESID 24 (D): H 8.103 8.103 7.718 0.385 RESID 25 (I): N 116.375 116.375 119.352 -2.977 RESID 25 (I): HA 4.414 4.414 3.974 0.440 RESID 25 (I): C 176.540 176.540 174.633 1.907 RESID 25 (I): CA 60.980 60.980 61.442 -0.462 RESID 25 (I): CB 40.753 40.753 38.926 1.827 RESID 25 (I): H 7.081 7.081 8.002 -0.921 RESID 26 (K): N 133.878 133.878 128.961 4.917 RESID 26 (K): HA 5.072 5.072 4.875 0.197 RESID 26 (K): C 175.010 175.010 174.581 0.429 RESID 26 (K): CA 56.936 56.936 55.784 1.152 RESID 26 (K): CB 33.730 33.730 33.525 0.205 RESID 26 (K): H 9.440 9.440 8.498 0.942 RESID 27 (E): N 123.836 123.836 123.892 -0.056 RESID 27 (E): HA 5.242 5.242 4.846 0.396 RESID 27 (E): CA 52.440 52.440 53.410 -0.970 RESID 27 (E): CB 34.397 34.397 32.753 1.644 RESID 27 (E): H 8.941 8.941 8.167 0.774 RESID 28 (P): HA 4.269 4.269 4.234 0.035 RESID 28 (P): C 174.590 174.590 175.658 -1.068 RESID 28 (P): CA 61.601 61.601 62.364 -0.763 RESID 28 (P): CB 32.693 32.693 32.262 0.431 RESID 29 (V): N 120.301 120.301 121.358 -1.057 RESID 29 (V): HA 4.224 4.224 4.060 0.164 RESID 29 (V): C 174.930 174.930 174.744 0.186 RESID 29 (V): CA 60.019 60.019 61.374 -1.355 RESID 29 (V): CB 33.542 33.542 32.590 0.952 RESID 29 (V): H 8.235 8.235 8.337 -0.102 RESID 30 (Y): N 127.543 127.543 126.889 0.654 RESID 30 (Y): HA 4.657 4.657 5.465 -0.808 RESID 30 (Y): CA 57.678 57.678 55.602 2.076 RESID 30 (Y): CB 38.442 38.442 39.741 -1.299 RESID 30 (Y): H 9.292 9.292 9.109 0.183 RESID 31 (P): HA 4.501 4.501 5.005 -0.504 RESID 31 (P): C 174.470 174.470 175.973 -1.503 RESID 31 (P): CA 63.901 63.901 62.340 1.561 RESID 31 (P): CB 33.651 33.651 34.363 -0.712 RESID 32 (G): N 106.993 106.993 107.104 -0.111 RESID 32 (G): C 172.720 172.720 171.746 0.974 RESID 32 (G): CA 44.575 44.575 44.585 -0.010 RESID 32 (G): H 8.701 8.701 8.520 0.181 RESID 33 (P): HA 4.037 4.037 4.443 -0.406 RESID 33 (P): C 176.030 176.030 176.174 -0.144 RESID 33 (P): CA 61.581 61.581 62.562 -0.981 RESID 33 (P): CB 35.019 35.019 32.347 2.672 RESID 34 (A): N 123.690 123.690 126.079 -2.389 RESID 34 (A): HA 4.280 4.280 4.403 -0.123 RESID 34 (A): C 176.520 176.520 177.275 -0.755 RESID 34 (A): CA 51.693 51.693 51.943 -0.250 RESID 34 (A): CB 17.899 17.899 18.625 -0.726 RESID 34 (A): H 7.422 7.422 8.645 -1.223 RESID 35 (T): N 113.816 113.816 115.797 -1.981 RESID 35 (T): HA 4.673 4.673 4.839 -0.166 RESID 35 (T): CA 59.592 59.592 58.136 1.456 RESID 35 (T): CB 68.387 68.387 69.919 -1.532 RESID 35 (T): H 7.732 7.732 7.735 -0.003 RESID 36 (P): HA 4.219 4.219 4.181 0.038 RESID 36 (P): C 178.690 178.690 178.781 -0.091 RESID 36 (P): CA 66.303 66.303 65.757 0.546 RESID 36 (P): CB 31.644 31.644 31.928 -0.284 RESID 37 (E): N 114.969 114.969 116.041 -1.072 RESID 37 (E): HA 3.994 3.994 4.062 -0.068 RESID 37 (E): C 178.900 178.900 178.533 0.367 RESID 37 (E): CA 59.839 59.839 59.276 0.563 RESID 37 (E): CB 29.269 29.269 29.203 0.065 RESID 37 (E): H 8.375 8.375 8.725 -0.350 RESID 38 (Q): N 122.421 122.421 119.692 2.729 RESID 38 (Q): HA 4.414 4.414 4.011 0.403 RESID 38 (Q): C 178.920 178.920 178.405 0.515 RESID 38 (Q): CA 57.879 57.879 58.691 -0.812 RESID 38 (Q): CB 29.175 29.175 28.852 0.323 RESID 38 (Q): H 7.766 7.766 7.545 0.221 RESID 39 (L): N 117.740 117.740 117.687 0.053 RESID 39 (L): HA 4.669 4.669 4.492 0.177 RESID 39 (L): C 178.720 178.720 178.396 0.324 RESID 39 (L): CA 56.031 56.031 57.045 -1.014 RESID 39 (L): CB 41.341 41.341 40.931 0.410 RESID 39 (L): H 8.370 8.370 8.385 -0.015 RESID 40 (N): N 115.479 115.479 116.328 -0.849 RESID 40 (N): HA 4.626 4.626 4.634 -0.008 RESID 40 (N): C 177.680 177.680 176.934 0.746 RESID 40 (N): CA 54.958 54.958 55.030 -0.072 RESID 40 (N): CB 38.560 38.560 38.987 -0.427 RESID 40 (N): H 7.433 7.433 7.779 -0.346 RESID 41 (R): N 121.156 121.156 118.440 2.716 RESID 41 (R): HA 3.960 3.960 4.077 -0.117 RESID 41 (R): C 176.820 176.820 176.126 0.694 RESID 41 (R): CA 58.090 58.090 57.763 0.327 RESID 41 (R): CB 29.361 29.361 30.872 -1.511 RESID 41 (R): H 7.729 7.729 7.559 0.170 RESID 42 (G): N 105.805 105.805 103.253 2.552 RESID 42 (G): C 171.230 171.230 172.399 -1.169 RESID 42 (G): CA 46.084 46.084 45.104 0.980 RESID 42 (G): H 7.796 7.796 7.622 0.174 RESID 43 (V): N 117.074 117.074 121.810 -4.736 RESID 43 (V): HA 3.742 3.742 4.377 -0.635 RESID 43 (V): C 175.310 175.310 174.654 0.656 RESID 43 (V): CA 63.294 63.294 62.676 0.618 RESID 43 (V): CB 29.968 29.968 33.264 -3.296 RESID 43 (V): H 8.417 8.417 7.980 0.437 RESID 44 (S): N 117.433 117.433 118.905 -1.472 RESID 44 (S): HA 5.469 5.469 5.513 -0.044 RESID 44 (S): C 173.830 173.830 173.677 0.153 RESID 44 (S): CA 57.576 57.576 56.305 1.271 RESID 44 (S): CB 68.363 68.363 66.202 2.161 RESID 44 (S): H 8.076 8.076 8.434 -0.358 RESID 45 (F): N 120.559 120.559 121.414 -0.855 RESID 45 (F): HA 4.844 4.844 4.620 0.224 RESID 45 (F): C 175.380 175.380 175.460 -0.080 RESID 45 (F): CA 59.256 59.256 58.990 0.266 RESID 45 (F): CB 38.173 38.173 39.618 -1.445 RESID 45 (F): H 7.763 7.763 8.051 -0.288 RESID 46 (A): N 120.994 120.994 122.160 -1.166 RESID 46 (A): HA 3.851 3.851 4.510 -0.659 RESID 46 (A): C 179.960 179.960 177.537 2.423 RESID 46 (A): CA 55.518 55.518 52.549 2.969 RESID 46 (A): CB 18.536 18.536 20.357 -1.821 RESID 46 (A): H 7.802 7.802 8.837 -1.035 RESID 47 (E): N 115.261 115.261 119.223 -3.962 RESID 47 (E): HA 4.641 4.641 4.541 0.100 RESID 47 (E): C 176.610 176.610 176.345 0.265 RESID 47 (E): CA 54.572 54.572 55.288 -0.716 RESID 47 (E): CB 33.717 33.717 31.663 2.054 RESID 47 (E): H 9.045 9.045 7.613 1.432 RESID 48 (E): N 122.843 122.843 119.007 3.836 RESID 48 (E): HA 3.605 3.605 4.205 -0.600 RESID 48 (E): C 176.260 176.260 176.439 -0.179 RESID 48 (E): CA 58.659 58.659 57.320 1.339 RESID 48 (E): CB 30.345 30.345 29.835 0.510 RESID 48 (E): H 9.220 9.220 8.576 0.644 RESID 49 (N): N 114.278 114.278 118.526 -4.248 RESID 49 (N): HA 4.813 4.813 4.493 0.320 RESID 49 (N): C 174.530 174.530 174.881 -0.351 RESID 49 (N): CA 52.322 52.322 53.186 -0.864 RESID 49 (N): CB 37.179 37.179 37.623 -0.444 RESID 49 (N): H 8.288 8.288 8.212 0.076 RESID 50 (E): N 120.295 120.295 120.802 -0.507 RESID 50 (E): HA 4.248 4.248 4.197 0.051 RESID 50 (E): C 173.650 173.650 175.365 -1.715 RESID 50 (E): CA 55.656 55.656 55.885 -0.229 RESID 50 (E): CB 29.497 29.497 29.820 -0.323 RESID 50 (E): H 6.604 6.604 7.764 -1.160 RESID 51 (S): N 120.204 120.204 115.934 4.270 RESID 51 (S): HA 4.711 4.711 4.595 0.116 RESID 51 (S): C 174.920 174.920 174.214 0.706 RESID 51 (S): CA 55.810 55.810 57.103 -1.293 RESID 51 (S): CB 65.607 65.607 63.776 1.831 RESID 51 (S): H 9.595 9.595 7.798 1.797 RESID 52 (L): N 123.411 123.411 126.559 -3.148 RESID 52 (L): HA 4.295 4.295 4.213 0.082 RESID 52 (L): C 177.180 177.180 176.552 0.628 RESID 52 (L): CA 55.921 55.921 55.347 0.574 RESID 52 (L): CB 40.169 40.169 41.774 -1.605 RESID 52 (L): H 8.778 8.778 8.839 -0.061 RESID 53 (D): N 118.958 118.958 116.777 2.181 RESID 53 (D): HA 4.867 4.867 4.659 0.208 RESID 53 (D): C 176.010 176.010 175.995 0.015 RESID 53 (D): CA 54.281 54.281 54.173 0.108 RESID 53 (D): CB 41.950 41.950 41.197 0.754 RESID 53 (D): H 8.261 8.261 8.053 0.208 RESID 54 (D): N 122.643 122.643 120.101 2.542 RESID 54 (D): HA 4.392 4.392 4.765 -0.373 RESID 54 (D): C 176.670 176.670 176.086 0.584 RESID 54 (D): CA 55.256 55.256 53.378 1.878 RESID 54 (D): CB 40.519 40.519 42.454 -1.935 RESID 54 (D): H 7.326 7.326 7.735 -0.409 RESID 55 (Q): N 119.949 119.949 118.205 1.744 RESID 55 (Q): HA 3.992 3.992 4.369 -0.377 RESID 55 (Q): C 175.280 175.280 176.032 -0.752 RESID 55 (Q): CA 59.550 59.550 56.703 2.846 RESID 55 (Q): CB 26.428 26.428 29.696 -3.268 RESID 56 (N): N 115.264 115.264 118.938 -3.674 RESID 56 (N): HA 5.094 5.094 4.942 0.152 RESID 56 (N): C 175.060 175.060 174.944 0.116 RESID 56 (N): CA 51.118 51.118 52.866 -1.748 RESID 56 (N): CB 38.460 38.460 39.622 -1.162 RESID 56 (N): H 9.272 9.272 8.499 0.773 RESID 57 (I): N 132.871 132.871 125.736 7.135 RESID 57 (I): HA 4.276 4.276 4.245 0.031 RESID 57 (I): C 174.360 174.360 174.785 -0.425 RESID 57 (I): CA 61.017 61.017 59.336 1.681 RESID 57 (I): CB 38.941 38.941 37.988 0.953 RESID 57 (I): H 8.140 8.140 7.729 0.411 RESID 58 (S): N 123.550 123.550 124.479 -0.929 RESID 58 (S): HA 5.809 5.809 5.032 0.777 RESID 58 (S): C 174.820 174.820 174.128 0.692 RESID 58 (S): CA 57.523 57.523 58.196 -0.673 RESID 58 (S): CB 64.172 64.172 63.269 0.903 RESID 58 (S): H 8.370 8.370 8.761 -0.391 RESID 59 (I): N 127.136 127.136 125.099 2.037 RESID 59 (I): HA 4.257 4.257 4.578 -0.321 RESID 59 (I): C 172.420 172.420 173.817 -1.397 RESID 59 (I): CA 61.282 61.282 59.720 1.562 RESID 59 (I): CB 42.311 42.311 40.721 1.591 RESID 59 (I): H 9.283 9.283 9.137 0.146 RESID 60 (A): N 129.776 129.776 125.851 3.925 RESID 60 (A): HA 5.626 5.626 5.227 0.399 RESID 60 (A): C 174.470 174.470 175.892 -1.422 RESID 60 (A): CA 49.721 49.721 50.150 -0.429 RESID 60 (A): CB 22.858 22.858 22.172 0.686 RESID 60 (A): H 9.194 9.194 9.253 -0.059 RESID 61 (G): N 102.548 102.548 110.435 -7.887 RESID 61 (G): C 171.770 171.770 171.945 -0.175 RESID 61 (G): CA 44.378 44.378 44.626 -0.248 RESID 61 (G): H 7.993 7.993 9.107 -1.114 RESID 62 (H): N 119.886 119.886 120.663 -0.777 RESID 62 (H): HA 4.648 4.648 5.746 -1.098 RESID 62 (H): C 175.030 175.030 174.823 0.207 RESID 62 (H): CA 56.512 56.512 53.861 2.651 RESID 62 (H): CB 32.223 32.223 33.492 -1.269 RESID 62 (H): H 9.169 9.169 9.227 -0.058 RESID 63 (T): N 125.520 125.520 116.708 8.812 RESID 63 (T): HA 4.789 4.789 4.569 0.220 RESID 63 (T): C 172.790 172.790 173.774 -0.984 RESID 63 (T): CA 58.820 58.820 63.580 -4.760 RESID 63 (T): CB 68.221 68.221 69.786 -1.565 RESID 64 (F): N 125.400 125.400 124.940 0.460 RESID 64 (F): HA 5.107 5.107 4.454 0.653 RESID 64 (F): C 175.960 175.960 175.312 0.648 RESID 64 (F): CA 55.653 55.653 56.440 -0.787 RESID 64 (F): CB 42.154 42.154 41.538 0.616 RESID 64 (F): H 8.787 8.787 8.018 0.769 RESID 65 (I): N 121.692 121.692 124.390 -2.698 RESID 65 (I): HA 3.997 3.997 3.697 0.300 RESID 65 (I): C 176.130 176.130 176.042 0.088 RESID 65 (I): CA 63.293 63.293 63.565 -0.272 RESID 65 (I): CB 38.464 38.464 38.072 0.392 RESID 65 (I): H 8.731 8.731 7.822 0.909 RESID 66 (D): N 117.254 117.254 117.302 -0.048 RESID 66 (D): HA 4.610 4.610 4.670 -0.060 RESID 66 (D): C 175.730 175.730 175.646 0.084 RESID 66 (D): CA 54.001 54.001 54.506 -0.505 RESID 66 (D): CB 40.467 40.467 41.338 -0.871 RESID 66 (D): H 8.432 8.432 7.813 0.619 RESID 67 (R): N 119.705 119.705 120.001 -0.296 RESID 67 (R): HA 4.862 4.862 4.784 0.078 RESID 67 (R): C 172.710 172.710 174.075 -1.365 RESID 67 (R): CA 53.460 53.460 53.624 -0.164 RESID 67 (R): CB 32.134 32.134 30.694 1.440 RESID 67 (R): H 7.789 7.789 7.428 0.361 RESID 68 (P): HA 4.332 4.332 4.461 -0.129 RESID 68 (P): C 176.880 176.880 177.174 -0.294 RESID 68 (P): CA 64.468 64.468 64.549 -0.081 RESID 68 (P): CB 32.411 32.411 32.026 0.385 RESID 69 (N): N 113.699 113.699 114.875 -1.176 RESID 69 (N): HA 4.872 4.872 4.641 0.231 RESID 69 (N): C 174.510 174.510 174.953 -0.443 RESID 69 (N): CA 53.187 53.187 53.223 -0.036 RESID 69 (N): CB 38.728 38.728 36.425 2.303 RESID 69 (N): H 8.485 8.485 8.808 -0.323 RESID 70 (Y): N 120.850 120.850 120.077 0.773 RESID 70 (Y): HA 4.673 4.673 4.491 0.182 RESID 70 (Y): C 175.380 175.380 174.571 0.809 RESID 70 (Y): CA 57.518 57.518 59.176 -1.658 RESID 70 (Y): CB 40.697 40.697 40.972 -0.275 RESID 70 (Y): H 7.906 7.906 8.365 -0.459 RESID 71 (Q): N 127.817 127.817 115.942 11.875 RESID 71 (Q): HA 3.020 3.020 4.311 -1.291 RESID 71 (Q): C 175.450 175.450 176.465 -1.015 RESID 71 (Q): CA 59.286 59.286 53.579 5.707 RESID 71 (Q): CB 25.185 25.185 31.439 -6.254 RESID 71 (Q): H 9.200 9.200 7.429 1.771 RESID 72 (F): N 121.430 121.430 119.672 1.758 RESID 72 (F): HA 5.064 5.064 4.605 0.459 RESID 72 (F): C 176.550 176.550 177.402 -0.852 RESID 72 (F): CA 52.341 52.341 59.497 -7.156 RESID 72 (F): CB 37.731 37.731 38.469 -0.738 RESID 72 (F): H 8.378 8.378 8.820 -0.442 RESID 73 (T): N 121.742 121.742 116.739 5.003 RESID 73 (T): HA 4.176 4.176 4.076 0.100 RESID 73 (T): C 175.710 175.710 175.483 0.227 RESID 73 (T): CA 68.104 68.104 66.168 1.936 RESID 73 (T): CB 69.543 69.543 68.640 0.903 RESID 73 (T): H 8.853 8.853 8.295 0.558 RESID 74 (N): N 117.260 117.260 119.024 -1.764 RESID 74 (N): HA 5.081 5.081 4.820 0.261 RESID 74 (N): C 176.690 176.690 175.943 0.747 RESID 74 (N): CA 52.326 52.326 51.732 0.594 RESID 74 (N): CB 39.614 39.614 37.850 1.764 RESID 74 (N): H 9.807 9.807 7.623 2.184 RESID 75 (L): N 122.386 122.386 120.748 1.638 RESID 75 (L): HA 3.455 3.455 4.116 -0.661 RESID 75 (L): C 176.090 176.090 178.169 -2.079 RESID 75 (L): CA 57.548 57.548 56.234 1.314 RESID 75 (L): CB 41.058 41.058 41.089 -0.031 RESID 75 (L): H 7.781 7.781 7.765 0.016 RESID 76 (K): N 112.361 112.361 119.595 -7.234 RESID 76 (K): HA 4.299 4.299 4.104 0.195 RESID 76 (K): C 175.780 175.780 177.300 -1.520 RESID 76 (K): CA 57.627 57.627 58.664 -1.037 RESID 76 (K): CB 31.550 31.550 31.711 -0.161 RESID 76 (K): H 7.503 7.503 7.910 -0.407 RESID 77 (A): N 123.518 123.518 120.895 2.623 RESID 77 (A): HA 4.260 4.260 4.318 -0.058 RESID 77 (A): C 178.480 178.480 176.382 2.098 RESID 77 (A): CA 53.030 53.030 51.918 1.112 RESID 77 (A): CB 19.412 19.412 19.219 0.193 RESID 77 (A): H 7.872 7.872 7.795 0.077 RESID 78 (A): N 120.458 120.458 119.918 0.540 RESID 78 (A): HA 4.088 4.088 4.537 -0.449 RESID 78 (A): C 174.780 174.780 176.273 -1.493 RESID 78 (A): CA 51.953 51.953 51.221 0.732 RESID 78 (A): CB 19.194 19.194 20.788 -1.594 RESID 78 (A): H 8.077 8.077 7.295 0.782 RESID 79 (K): N 116.811 116.811 118.342 -1.531 RESID 79 (K): HA 4.577 4.577 4.685 -0.108 RESID 79 (K): C 176.560 176.560 176.899 -0.339 RESID 79 (K): CA 54.039 54.039 54.301 -0.262 RESID 79 (K): CB 35.860 35.860 34.191 1.669 RESID 79 (K): H 8.397 8.397 8.721 -0.324 RESID 80 (K): N 120.563 120.563 119.644 0.919 RESID 80 (K): HA 3.604 3.604 4.531 -0.927 RESID 80 (K): C 177.710 177.710 176.731 0.979 RESID 80 (K): CA 59.783 59.783 57.883 1.901 RESID 80 (K): CB 31.520 31.520 31.797 -0.277 RESID 80 (K): H 8.574 8.574 8.712 -0.138 RESID 81 (G): N 114.630 114.630 106.175 8.455 RESID 81 (G): C 174.530 174.530 173.546 0.984 RESID 81 (G): CA 45.080 45.080 44.500 0.580 RESID 81 (G): H 9.240 9.240 7.933 1.307 RESID 82 (S): N 119.022 119.022 117.497 1.525 RESID 82 (S): HA 4.285 4.285 4.591 -0.306 RESID 82 (S): C 173.990 173.990 173.849 0.141 RESID 82 (S): CA 61.863 61.863 58.399 3.464 RESID 82 (S): CB 63.409 63.409 64.431 -1.022 RESID 82 (S): H 8.610 8.610 7.964 0.646 RESID 83 (M): N 122.063 122.063 125.893 -3.830 RESID 83 (M): HA 5.123 5.123 4.478 0.645 RESID 83 (M): C 176.200 176.200 175.348 0.852 RESID 83 (M): CA 53.772 53.772 55.010 -1.238 RESID 83 (M): CB 32.105 32.105 32.575 -0.470 RESID 83 (M): H 8.486 8.486 8.655 -0.169 RESID 84 (V): N 121.268 121.268 128.275 -7.007 RESID 84 (V): HA 4.438 4.438 4.114 0.324 RESID 84 (V): C 173.730 173.730 175.014 -1.284 RESID 84 (V): CA 60.769 60.769 61.449 -0.680 RESID 84 (V): CB 35.552 35.552 32.292 3.260 RESID 84 (V): H 8.784 8.784 9.148 -0.364 RESID 85 (Y): N 123.674 123.674 127.983 -4.309 RESID 85 (Y): HA 5.688 5.688 5.284 0.404 RESID 85 (Y): C 174.790 174.790 174.880 -0.090 RESID 85 (Y): CA 55.812 55.812 56.907 -1.095 RESID 85 (Y): CB 40.740 40.740 40.075 0.665 RESID 85 (Y): H 9.296 9.296 8.975 0.321 RESID 86 (F): N 125.339 125.339 125.961 -0.622 RESID 86 (F): HA 5.997 5.997 5.202 0.795 RESID 86 (F): C 173.530 173.530 174.077 -0.547 RESID 86 (F): CA 53.702 53.702 55.618 -1.916 RESID 86 (F): CB 42.873 42.873 41.580 1.293 RESID 86 (F): H 9.665 9.665 9.741 -0.076 RESID 87 (K): N 130.196 130.196 128.890 1.306 RESID 87 (K): HA 5.163 5.163 5.060 0.103 RESID 87 (K): C 175.040 175.040 175.390 -0.350 RESID 87 (K): CA 55.362 55.362 55.397 -0.035 RESID 87 (K): CB 34.381 34.381 33.655 0.726 RESID 87 (K): H 9.434 9.434 9.050 0.384 RESID 88 (V): N 121.182 121.182 120.451 0.731 RESID 88 (V): HA 4.374 4.374 4.486 -0.112 RESID 88 (V): C 175.770 175.770 176.167 -0.397 RESID 88 (V): CA 59.360 59.360 59.691 -0.331 RESID 88 (V): CB 33.952 33.952 31.540 2.412 RESID 88 (V): H 8.072 8.072 8.650 -0.578 RESID 89 (G): N 115.699 115.699 117.476 -1.777 RESID 89 (G): C 175.140 175.140 174.704 0.436 RESID 89 (G): CA 47.237 47.237 46.986 0.251 RESID 89 (G): H 9.071 9.071 8.665 0.406 RESID 90 (N): N 124.843 124.843 123.358 1.485 RESID 90 (N): HA 4.790 4.790 4.761 0.029 RESID 90 (N): C 174.960 174.960 174.039 0.921 RESID 90 (N): CA 53.126 53.126 53.080 0.046 RESID 90 (N): CB 38.672 38.672 39.833 -1.161 RESID 90 (N): H 9.015 9.015 8.398 0.617 RESID 91 (E): N 121.207 121.207 121.835 -0.628 RESID 91 (E): HA 4.614 4.614 4.583 0.031 RESID 91 (E): C 175.740 175.740 175.376 0.364 RESID 91 (E): CA 55.763 55.763 55.782 -0.020 RESID 91 (E): CB 32.505 32.505 31.181 1.324 RESID 91 (E): H 8.459 8.459 7.810 0.649 RESID 92 (T): N 120.456 120.456 121.653 -1.197 RESID 92 (T): HA 4.662 4.662 4.860 -0.198 RESID 92 (T): C 174.150 174.150 174.061 0.089 RESID 92 (T): CA 62.719 62.719 61.942 0.777 RESID 92 (T): CB 69.590 69.590 69.243 0.347 RESID 92 (T): H 8.755 8.755 8.645 0.110 RESID 93 (R): N 129.018 129.018 127.107 1.911 RESID 93 (R): HA 4.512 4.512 4.625 -0.113 RESID 93 (R): C 174.530 174.530 175.098 -0.568 RESID 93 (R): CA 56.040 56.040 53.402 2.638 RESID 93 (R): CB 32.703 32.703 31.869 0.834 RESID 93 (R): H 9.333 9.333 8.989 0.344 RESID 94 (K): N 122.361 122.361 122.578 -0.217 RESID 94 (K): HA 5.116 5.116 5.385 -0.269 RESID 94 (K): C 174.680 174.680 175.557 -0.877 RESID 94 (K): CA 55.194 55.194 55.052 0.142 RESID 94 (K): CB 35.582 35.582 34.526 1.056 RESID 94 (K): H 8.415 8.415 8.658 -0.243 RESID 95 (Y): N 119.716 119.716 122.131 -2.415 RESID 95 (Y): HA 5.068 5.068 5.297 -0.229 RESID 95 (Y): C 173.340 173.340 174.770 -1.430 RESID 95 (Y): CA 55.226 55.226 56.717 -1.491 RESID 95 (Y): CB 43.500 43.500 42.287 1.213 RESID 95 (Y): H 9.063 9.063 9.303 -0.240 RESID 96 (K): N 119.676 119.676 122.045 -2.369 RESID 96 (K): HA 5.110 5.110 5.101 0.009 RESID 96 (K): C 176.800 176.800 176.452 0.348 RESID 96 (K): CA 54.248 54.248 54.388 -0.140 RESID 96 (K): CB 36.440 36.440 34.660 1.780 RESID 96 (K): H 8.997 8.997 9.138 -0.141 RESID 97 (M): N 125.305 125.305 127.779 -2.474 RESID 97 (M): HA 4.566 4.566 5.061 -0.495 RESID 97 (M): C 176.090 176.090 176.145 -0.055 RESID 97 (M): CA 57.123 57.123 55.830 1.293 RESID 97 (M): CB 32.490 32.490 30.303 2.187 RESID 97 (M): H 9.234 9.234 8.571 0.663 RESID 98 (T): N 120.886 120.886 115.399 5.487 RESID 98 (T): HA 4.569 4.569 4.293 0.276 RESID 98 (T): C 173.850 173.850 175.617 -1.767 RESID 98 (T): CA 62.730 62.730 63.629 -0.899 RESID 98 (T): CB 70.844 70.844 69.325 1.519 RESID 98 (T): H 10.168 10.168 8.375 1.793 RESID 99 (S): N 115.211 115.211 118.121 -2.910 RESID 99 (S): HA 4.632 4.632 4.836 -0.204 RESID 99 (S): CA 58.227 58.227 57.992 0.235 RESID 99 (S): CB 64.728 64.728 65.232 -0.504 RESID 99 (S): H 7.853 7.853 8.228 -0.375 RESID 100 (I): N 125.517 125.517 125.504 0.013 RESID 100 (I): HA 4.702 4.702 4.858 -0.156 RESID 100 (I): C 175.820 175.820 175.198 0.622 RESID 100 (I): CA 61.004 61.004 60.994 0.010 RESID 100 (I): CB 41.608 41.608 39.315 2.293 RESID 100 (I): H 8.117 8.117 8.857 -0.740 RESID 101 (R): N 124.429 124.429 126.700 -2.271 RESID 101 (R): HA 4.708 4.708 4.782 -0.074 RESID 101 (R): C 173.570 173.570 174.248 -0.678 RESID 101 (R): CA 54.861 54.861 54.514 0.347 RESID 101 (R): CB 33.844 33.844 34.160 -0.315 RESID 101 (R): H 8.805 8.805 8.490 0.315 RESID 102 (D): N 121.743 121.743 122.194 -0.451 RESID 102 (D): HA 5.265 5.265 5.362 -0.097 RESID 102 (D): C 175.910 175.910 175.323 0.587 RESID 102 (D): CA 54.192 54.192 52.719 1.473 RESID 102 (D): CB 42.057 42.057 42.082 -0.025 RESID 102 (D): H 8.393 8.393 8.540 -0.147 RESID 103 (V): N 123.458 123.458 121.982 1.476 RESID 103 (V): HA 4.753 4.753 4.304 0.449 RESID 103 (V): CA 60.180 60.180 61.043 -0.863 RESID 103 (V): CB 34.781 34.781 33.438 1.343 RESID 103 (V): H 9.200 9.200 8.382 0.818 RESID 105 (P): HA 4.388 4.388 4.418 -0.030 RESID 105 (P): CA 63.347 63.347 63.877 -0.529 RESID 105 (P): CB 32.699 32.699 32.704 -0.005 RESID 106 (T): N 100.190 100.190 109.241 -9.051 RESID 106 (T): HA 4.258 4.258 4.376 -0.118 RESID 106 (T): C 175.040 175.040 172.545 2.495 RESID 106 (T): CA 60.672 60.672 62.250 -1.578 RESID 106 (T): CB 68.779 68.779 69.112 -0.333 RESID 106 (T): H 6.681 6.681 8.073 -1.392 RESID 107 (D): N 126.302 126.302 120.194 6.108 RESID 107 (D): HA 4.960 4.960 4.451 0.509 RESID 107 (D): C 176.660 176.660 176.578 0.082 RESID 107 (D): CA 55.029 55.029 52.783 2.246 RESID 107 (D): CB 39.480 39.480 43.538 -4.058 RESID 107 (D): H 7.671 7.671 7.631 0.040 RESID 108 (V): N 116.378 116.378 117.194 -0.816 RESID 108 (V): HA 3.949 3.949 3.837 0.112 RESID 108 (V): C 177.490 177.490 176.176 1.314 RESID 108 (V): CA 63.284 63.284 63.843 -0.559 RESID 108 (V): CB 31.781 31.781 31.541 0.240 RESID 108 (V): H 8.066 8.066 7.806 0.260 RESID 109 (E): HA 4.260 4.260 4.194 0.066 RESID 109 (E): C 176.140 176.140 176.824 -0.684 RESID 109 (E): CA 58.060 58.060 56.813 1.247 RESID 109 (E): CB 28.643 28.643 28.707 -0.064 RESID 109 (E): H 9.121 9.121 8.633 0.488 RESID 110 (V): N 116.420 116.420 114.745 1.675 RESID 110 (V): HA 3.893 3.893 4.115 -0.222 RESID 110 (V): C 176.870 176.870 175.707 1.163 RESID 110 (V): CA 63.867 63.867 62.589 1.278 RESID 110 (V): CB 31.664 31.664 32.240 -0.576 RESID 110 (V): H 7.585 7.585 7.350 0.235 RESID 111 (L): N 119.022 119.022 122.304 -3.282 RESID 111 (L): HA 4.206 4.206 4.540 -0.334 RESID 111 (L): C 178.110 178.110 176.368 1.742 RESID 111 (L): CA 54.651 54.651 54.006 0.645 RESID 111 (L): CB 41.509 41.509 42.302 -0.793 RESID 112 (D): N 120.959 120.959 119.815 1.144 RESID 112 (D): HA 4.562 4.562 4.700 -0.138 RESID 112 (D): C 177.040 177.040 175.450 1.590 RESID 112 (D): CA 55.007 55.007 52.993 2.014 RESID 112 (D): CB 41.168 41.168 42.896 -1.728 RESID 112 (D): H 7.628 7.628 8.391 -0.763 RESID 113 (E): N 120.673 120.673 121.464 -0.791 RESID 113 (E): HA 4.638 4.638 4.491 0.147 RESID 113 (E): C 177.250 177.250 175.663 1.587 RESID 113 (E): CA 55.922 55.922 55.607 0.315 RESID 113 (E): CB 31.638 31.638 29.858 1.780 RESID 113 (E): H 8.703 8.703 8.613 0.090 RESID 114 (Q): N 124.108 124.108 122.541 1.567 RESID 114 (Q): HA 4.357 4.357 4.544 -0.187 RESID 114 (Q): C 175.220 175.220 175.038 0.182 RESID 114 (Q): CA 53.657 53.657 55.008 -1.351 RESID 114 (Q): CB 28.340 28.340 30.197 -1.857 RESID 114 (Q): H 8.516 8.516 8.448 0.068 RESID 115 (K): N 122.057 122.057 122.970 -0.913 RESID 115 (K): HA 4.021 4.021 4.882 -0.861 RESID 115 (K): CA 57.685 57.685 55.650 2.035 RESID 115 (K): CB 32.359 32.359 33.745 -1.385 RESID 115 (K): H 8.228 8.228 8.314 -0.086 RESID 116 (G): N 111.583 111.583 112.170 -0.587 RESID 116 (G): C 174.220 174.220 174.627 -0.407 RESID 116 (G): CA 45.392 45.392 45.967 -0.575 RESID 116 (G): H 8.739 8.739 8.958 -0.219 RESID 117 (K): N 119.104 119.104 120.822 -1.718 RESID 117 (K): HA 4.483 4.483 4.460 0.023 RESID 117 (K): C 176.280 176.280 177.446 -1.166 RESID 117 (K): CA 55.070 55.070 56.140 -1.070 RESID 117 (K): CB 33.843 33.843 32.941 0.902 RESID 117 (K): H 7.562 7.562 7.856 -0.294 RESID 118 (D): N 119.595 119.595 121.053 -1.458 RESID 118 (D): HA 4.581 4.581 4.580 0.001 RESID 118 (D): C 176.570 176.570 176.777 -0.207 RESID 118 (D): CA 54.828 54.828 55.797 -0.969 RESID 118 (D): CB 41.630 41.630 41.413 0.217 RESID 118 (D): H 8.163 8.163 8.663 -0.500 RESID 119 (K): N 121.920 121.920 121.489 0.431 RESID 119 (K): HA 4.652 4.652 4.406 0.246 RESID 119 (K): C 175.840 175.840 175.676 0.164 RESID 119 (K): CA 58.059 58.059 56.225 1.834 RESID 119 (K): CB 32.959 32.959 30.881 2.078 RESID 119 (K): H 8.935 8.935 8.460 0.475 RESID 120 (Q): N 116.152 116.152 122.324 -6.172 RESID 120 (Q): HA 5.746 5.746 4.823 0.923 RESID 120 (Q): C 174.440 174.440 174.896 -0.456 RESID 120 (Q): CA 53.930 53.930 54.150 -0.220 RESID 120 (Q): CB 34.366 34.366 29.657 4.708 RESID 120 (Q): H 9.537 9.537 8.074 1.463 RESID 121 (L): N 121.469 121.469 129.528 -8.059 RESID 121 (L): HA 5.266 5.266 4.379 0.887 RESID 121 (L): C 176.490 176.490 175.227 1.263 RESID 121 (L): CA 52.743 52.743 53.872 -1.129 RESID 121 (L): CB 45.256 45.256 42.480 2.776 RESID 121 (L): H 8.921 8.921 8.460 0.461 RESID 122 (T): N 120.027 120.027 125.645 -5.618 RESID 122 (T): HA 4.549 4.549 4.519 0.030 RESID 122 (T): C 173.350 173.350 172.907 0.443 RESID 122 (T): CA 62.453 62.453 62.182 0.271 RESID 122 (T): CB 69.386 69.386 68.970 0.416 RESID 122 (T): H 8.981 8.981 8.710 0.271 RESID 123 (L): N 127.519 127.519 129.833 -2.314 RESID 123 (L): HA 5.304 5.304 4.889 0.415 RESID 123 (L): C 175.880 175.880 175.348 0.532 RESID 123 (L): CA 52.777 52.777 53.355 -0.578 RESID 123 (L): CB 41.165 41.165 43.919 -2.754 RESID 123 (L): H 9.465 9.465 8.927 0.538 RESID 124 (I): N 123.708 123.708 126.931 -3.223 RESID 124 (I): HA 4.986 4.986 4.206 0.780 RESID 124 (I): C 177.140 177.140 175.323 1.817 RESID 124 (I): CA 60.141 60.141 61.479 -1.338 RESID 124 (I): CB 42.304 42.304 37.305 4.999 RESID 124 (I): H 9.267 9.267 9.241 0.026 RESID 125 (T): N 116.782 116.782 125.190 -8.408 RESID 125 (T): HA 5.172 5.172 4.961 0.211 RESID 125 (T): C 174.550 174.550 173.728 0.822 RESID 125 (T): CA 59.877 59.877 62.252 -2.375 RESID 125 (T): CB 70.597 70.597 68.787 1.810 RESID 125 (T): H 8.831 8.831 8.914 -0.083 RESID 126 (C): N 120.923 120.923 127.891 -6.968 RESID 126 (C): HA 4.542 4.542 4.920 -0.378 RESID 126 (C): C 172.560 172.560 175.144 -2.584 RESID 126 (C): CA 55.046 55.046 59.325 -4.279 RESID 126 (C): CB 41.712 41.712 26.562 15.150 RESID 126 (C): H 8.194 8.194 9.393 -1.199 RESID 127 (D): N 120.945 120.945 125.056 -4.111 RESID 127 (D): HA 5.332 5.332 4.703 0.629 RESID 127 (D): C 174.530 174.530 175.842 -1.312 RESID 127 (D): CA 52.913 52.913 56.022 -3.109 RESID 127 (D): CB 45.333 45.333 42.180 3.153 RESID 127 (D): H 8.829 8.829 8.212 0.617 RESID 128 (D): N 120.123 120.123 118.584 1.539 RESID 128 (D): HA 4.360 4.360 4.583 -0.223 RESID 128 (D): C 174.820 174.820 174.986 -0.166 RESID 128 (D): CA 54.949 54.949 54.174 0.775 RESID 128 (D): CB 39.459 39.459 41.122 -1.663 RESID 128 (D): H 9.271 9.271 8.082 1.189 RESID 129 (Y): N 123.570 123.570 123.745 -0.175 RESID 129 (Y): HA 3.753 3.753 4.740 -0.987 RESID 129 (Y): C 175.320 175.320 173.737 1.583 RESID 129 (Y): CA 59.258 59.258 58.077 1.181 RESID 129 (Y): CB 36.106 36.106 40.881 -4.775 RESID 129 (Y): H 8.498 8.498 8.401 0.097 RESID 130 (N): N 128.701 128.701 125.660 3.041 RESID 130 (N): HA 4.491 4.491 4.735 -0.244 RESID 130 (N): C 174.820 174.820 175.391 -0.571 RESID 130 (N): CA 51.459 51.459 51.379 0.080 RESID 130 (N): CB 38.788 38.788 40.225 -1.437 RESID 130 (N): H 8.019 8.019 8.206 -0.187 RESID 131 (E): N 123.511 123.511 124.677 -1.166 RESID 131 (E): HA 3.685 3.685 3.897 -0.212 RESID 131 (E): C 177.710 177.710 177.012 0.698 RESID 131 (E): CA 58.127 58.127 58.383 -0.257 RESID 131 (E): CB 29.414 29.414 29.223 0.191 RESID 131 (E): H 8.694 8.694 8.588 0.106 RESID 132 (K): N 118.025 118.025 120.088 -2.063 RESID 132 (K): HA 4.129 4.129 4.136 -0.007 RESID 132 (K): C 178.440 178.440 177.672 0.768 RESID 132 (K): CA 58.172 58.172 58.127 0.045 RESID 132 (K): CB 32.291 32.291 32.594 -0.303 RESID 132 (K): H 8.108 8.108 7.920 0.188 RESID 133 (T): N 106.535 106.535 108.033 -1.498 RESID 133 (T): HA 4.261 4.261 4.216 0.045 RESID 133 (T): C 176.430 176.430 175.383 1.047 RESID 133 (T): CA 61.154 61.154 61.406 -0.252 RESID 133 (T): CB 69.668 69.668 69.366 0.302 RESID 133 (T): H 7.139 7.139 7.664 -0.525 RESID 134 (G): N 111.728 111.728 111.507 0.221 RESID 134 (G): C 173.740 173.740 174.361 -0.621 RESID 134 (G): CA 45.836 45.836 45.288 0.548 RESID 134 (G): H 8.343 8.343 7.469 0.874 RESID 135 (V): N 116.553 116.553 117.298 -0.745 RESID 135 (V): HA 4.249 4.249 3.474 0.775 RESID 135 (V): C 174.850 174.850 175.641 -0.791 RESID 135 (V): CA 60.267 60.267 61.398 -1.131 RESID 135 (V): CB 35.118 35.118 32.583 2.535 RESID 135 (V): H 6.845 6.845 7.436 -0.591 RESID 136 (W): N 125.632 125.632 123.400 2.232 RESID 136 (W): HA 4.437 4.437 5.094 -0.657 RESID 136 (W): C 175.910 175.910 175.014 0.896 RESID 136 (W): CA 57.060 57.060 54.171 2.889 RESID 136 (W): CB 29.174 29.174 27.802 1.372 RESID 136 (W): H 8.546 8.546 7.882 0.664 RESID 137 (E): N 123.199 123.199 123.024 0.175 RESID 137 (E): HA 4.255 4.255 4.349 -0.094 RESID 137 (E): C 175.840 175.840 177.311 -1.471 RESID 137 (E): CA 58.699 58.699 57.535 1.164 RESID 137 (E): CB 30.366 30.366 30.876 -0.510 RESID 137 (E): H 8.371 8.371 9.150 -0.779 RESID 138 (K): N 118.299 118.299 121.932 -3.633 RESID 138 (K): HA 4.910 4.910 4.485 0.425 RESID 138 (K): C 177.520 177.520 175.151 2.369 RESID 138 (K): CA 55.263 55.263 55.136 0.127 RESID 138 (K): CB 35.856 35.856 32.296 3.560 RESID 138 (K): H 8.423 8.423 8.677 -0.254 RESID 139 (R): N 123.393 123.393 125.468 -2.075 RESID 139 (R): HA 5.260 5.260 4.650 0.610 RESID 139 (R): C 175.220 175.220 176.182 -0.962 RESID 139 (R): CA 54.803 54.803 54.683 0.120 RESID 139 (R): CB 35.882 35.882 30.058 5.824 RESID 139 (R): H 8.655 8.655 8.114 0.541 RESID 140 (K): HA 4.929 4.929 4.350 0.579 RESID 140 (K): C 174.760 174.760 175.653 -0.893 RESID 140 (K): CA 55.507 55.507 55.593 -0.086 RESID 140 (K): CB 35.856 35.856 32.200 3.656 RESID 140 (K): H 8.420 8.420 8.762 -0.342 RESID 141 (I): N 118.091 118.091 126.798 -8.707 RESID 141 (I): HA 5.385 5.385 4.036 1.349 RESID 141 (I): C 173.910 173.910 174.592 -0.682 RESID 141 (I): CA 58.544 58.544 61.464 -2.920 RESID 141 (I): CB 40.349 40.349 37.746 2.603 RESID 141 (I): H 8.837 8.837 8.841 -0.004 RESID 142 (F): N 125.366 125.366 130.614 -5.248 RESID 142 (F): HA 4.901 4.901 5.378 -0.477 RESID 142 (F): C 174.680 174.680 173.153 1.527 RESID 142 (F): CA 55.861 55.861 54.031 1.830 RESID 142 (F): CB 39.423 39.423 41.127 -1.704 RESID 142 (F): H 9.389 9.389 8.894 0.495 RESID 143 (V): N 123.641 123.641 130.455 -6.814 RESID 143 (V): HA 4.904 4.904 4.567 0.337 RESID 143 (V): C 174.780 174.780 174.167 0.613 RESID 143 (V): CA 61.262 61.262 60.506 0.756 RESID 143 (V): CB 33.464 33.464 32.951 0.513 RESID 143 (V): H 9.194 9.194 9.149 0.045 RESID 144 (A): N 131.115 131.115 129.805 1.310 RESID 144 (A): HA 5.314 5.314 5.527 -0.213 RESID 144 (A): C 175.610 175.610 176.235 -0.625 RESID 144 (A): CA 49.848 49.848 49.448 0.400 RESID 144 (A): CB 22.243 22.243 22.420 -0.177 RESID 144 (A): H 9.148 9.148 8.563 0.585 RESID 145 (T): N 118.525 118.525 114.793 3.732 RESID 145 (T): HA 4.980 4.980 5.084 -0.104 RESID 145 (T): C 174.760 174.760 173.538 1.222 RESID 145 (T): CA 62.232 62.232 60.432 1.800 RESID 145 (T): CB 70.337 70.337 71.637 -1.300 RESID 145 (T): H 8.705 8.705 8.461 0.244 RESID 146 (E): N 128.082 128.082 128.457 -0.375 RESID 146 (E): HA 4.148 4.148 4.259 -0.111 RESID 146 (E): C 175.630 175.630 175.858 -0.228 RESID 146 (E): CA 57.610 57.610 56.864 0.747 RESID 146 (E): CB 30.350 30.350 30.195 0.155 RESID 146 (E): H 9.217 9.217 8.234 0.983 RESID 147 (V): N 124.620 124.620 126.073 -1.453 RESID 147 (V): HA 4.252 4.252 4.297 -0.045 RESID 147 (V): C 174.650 174.650 174.850 -0.200 RESID 147 (V): CA 61.006 61.006 60.822 0.184 RESID 147 (V): CB 33.785 33.785 33.588 0.197 RESID 147 (V): H 8.184 8.184 8.833 -0.649 N HA C CA CB H RESID 3 (A): 1.351 -0.126 1.684 0.621 -1.143 0.226 RESID 4 (K): 1.068 -0.041 ----- 0.179 0.537 0.121 RESID 5 (P): ----- 0.026 -0.336 -0.023 0.365 ----- RESID 6 (Q): -2.832 -0.050 0.650 -0.058 0.741 0.191 RESID 7 (I): 5.246 -0.318 ----- 1.453 -1.051 -0.051 RESID 8 (P): ----- -0.470 1.003 2.489 1.007 ----- RESID 9 (K): 0.875 0.359 2.429 -0.971 2.293 0.090 RESID 10 (D): 0.087 -0.261 -0.472 -0.150 -1.928 -0.668 RESID 11 (K): 1.390 -0.484 -0.659 1.071 -0.537 -0.105 RESID 12 (S): -0.780 -0.231 0.179 1.396 2.053 0.585 RESID 13 (K): 2.589 -0.112 -0.728 -0.487 -0.960 0.065 RESID 14 (V): -4.392 -1.112 1.048 2.218 1.186 -0.717 RESID 15 (A): -1.328 0.038 0.173 -1.079 1.355 0.584 RESID 16 (G): 1.849 ----- -1.471 0.609 ----- 0.222 RESID 17 (Y): -2.407 0.429 -0.136 -0.166 2.399 -0.085 RESID 18 (I): -3.669 0.564 -1.276 -2.336 2.553 1.027 RESID 19 (E): -3.402 0.146 0.653 -0.492 0.655 0.067 RESID 20 (I): -3.144 0.059 ----- 0.045 -0.111 -0.249 RESID 21 (P): ----- 0.282 1.636 0.395 0.142 ----- RESID 22 (D): -0.203 -0.043 -0.570 0.190 -0.070 0.919 RESID 23 (A): -0.701 0.112 -0.466 -0.766 2.183 0.096 RESID 24 (D): 1.979 0.081 -0.606 0.413 -0.009 0.385 RESID 25 (I): -2.977 0.440 1.907 -0.462 1.827 -0.921 RESID 26 (K): 4.917 0.197 0.429 1.152 0.205 0.942 RESID 27 (E): -0.056 0.396 ----- -0.970 1.644 0.774 RESID 28 (P): ----- 0.035 -1.068 -0.763 0.431 ----- RESID 29 (V): -1.057 0.164 0.186 -1.355 0.952 -0.102 RESID 30 (Y): 0.654 -0.808 ----- 2.076 -1.299 0.183 RESID 31 (P): ----- -0.504 -1.503 1.561 -0.712 ----- RESID 32 (G): -0.111 ----- 0.974 -0.010 ----- 0.181 RESID 33 (P): ----- -0.406 -0.144 -0.981 2.672 ----- RESID 34 (A): -2.389 -0.123 -0.755 -0.250 -0.726 -1.223 RESID 35 (T): -1.981 -0.166 ----- 1.456 -1.532 -0.003 RESID 36 (P): ----- 0.038 -0.091 0.546 -0.284 ----- RESID 37 (E): -1.072 -0.068 0.367 0.563 0.065 -0.350 RESID 38 (Q): 2.729 0.403 0.515 -0.812 0.323 0.221 RESID 39 (L): 0.053 0.177 0.324 -1.014 0.410 -0.015 RESID 40 (N): -0.849 -0.008 0.746 -0.072 -0.427 -0.346 RESID 41 (R): 2.716 -0.117 0.694 0.327 -1.511 0.170 RESID 42 (G): 2.552 ----- -1.169 0.980 ----- 0.174 RESID 43 (V): -4.736 -0.635 0.656 0.618 -3.296 0.437 RESID 44 (S): -1.472 -0.044 0.153 1.271 2.161 -0.358 RESID 45 (F): -0.855 0.224 -0.080 0.266 -1.445 -0.288 RESID 46 (A): -1.166 -0.659 2.423 2.969 -1.821 -1.035 RESID 47 (E): -3.962 0.100 0.265 -0.716 2.054 1.432 RESID 48 (E): 3.836 -0.600 -0.179 1.339 0.510 0.644 RESID 49 (N): -4.248 0.320 -0.351 -0.864 -0.444 0.076 RESID 50 (E): -0.507 0.051 -1.715 -0.229 -0.323 -1.160 RESID 51 (S): 4.270 0.116 0.706 -1.293 1.831 1.797 RESID 52 (L): -3.148 0.082 0.628 0.574 -1.605 -0.061 RESID 53 (D): 2.181 0.208 0.015 0.108 0.754 0.208 RESID 54 (D): 2.542 -0.373 0.584 1.878 -1.935 -0.409 RESID 55 (Q): 1.744 -0.377 -0.752 2.846 -3.268 ----- RESID 56 (N): -3.674 0.152 0.116 -1.748 -1.162 0.773 RESID 57 (I): 7.135 0.031 -0.425 1.681 0.953 0.411 RESID 58 (S): -0.929 0.777 0.692 -0.673 0.903 -0.391 RESID 59 (I): 2.037 -0.321 -1.397 1.562 1.591 0.146 RESID 60 (A): 3.925 0.399 -1.422 -0.429 0.686 -0.059 RESID 61 (G): -7.887 ----- -0.175 -0.248 ----- -1.114 RESID 62 (H): -0.777 -1.098 0.207 2.651 -1.269 -0.058 RESID 63 (T): 8.812 0.220 -0.984 -4.760 -1.565 ----- RESID 64 (F): 0.460 0.653 0.648 -0.787 0.616 0.769 RESID 65 (I): -2.698 0.300 0.088 -0.272 0.392 0.909 RESID 66 (D): -0.048 -0.060 0.084 -0.505 -0.871 0.619 RESID 67 (R): -0.296 0.078 -1.365 -0.164 1.440 0.361 RESID 68 (P): ----- -0.129 -0.294 -0.081 0.385 ----- RESID 69 (N): -1.176 0.231 -0.443 -0.036 2.303 -0.323 RESID 70 (Y): 0.773 0.182 0.809 -1.658 -0.275 -0.459 RESID 71 (Q): 11.875 -1.291 -1.015 5.707 -6.254 1.771 RESID 72 (F): 1.758 0.459 -0.852 -7.156 -0.738 -0.442 RESID 73 (T): 5.003 0.100 0.227 1.936 0.903 0.558 RESID 74 (N): -1.764 0.261 0.747 0.594 1.764 2.184 RESID 75 (L): 1.638 -0.661 -2.079 1.314 -0.031 0.016 RESID 76 (K): -7.234 0.195 -1.520 -1.037 -0.161 -0.407 RESID 77 (A): 2.623 -0.058 2.098 1.112 0.193 0.077 RESID 78 (A): 0.540 -0.449 -1.493 0.732 -1.594 0.782 RESID 79 (K): -1.531 -0.108 -0.339 -0.262 1.669 -0.324 RESID 80 (K): 0.919 -0.927 0.979 1.901 -0.277 -0.138 RESID 81 (G): 8.455 ----- 0.984 0.580 ----- 1.307 RESID 82 (S): 1.525 -0.306 0.141 3.464 -1.022 0.646 RESID 83 (M): -3.830 0.645 0.852 -1.238 -0.470 -0.169 RESID 84 (V): -7.007 0.324 -1.284 -0.680 3.260 -0.364 RESID 85 (Y): -4.309 0.404 -0.090 -1.095 0.665 0.321 RESID 86 (F): -0.622 0.795 -0.547 -1.916 1.293 -0.076 RESID 87 (K): 1.306 0.103 -0.350 -0.035 0.726 0.384 RESID 88 (V): 0.731 -0.112 -0.397 -0.331 2.412 -0.578 RESID 89 (G): -1.777 ----- 0.436 0.251 ----- 0.406 RESID 90 (N): 1.485 0.029 0.921 0.046 -1.161 0.617 RESID 91 (E): -0.628 0.031 0.364 -0.020 1.324 0.649 RESID 92 (T): -1.197 -0.198 0.089 0.777 0.347 0.110 RESID 93 (R): 1.911 -0.113 -0.568 2.638 0.834 0.344 RESID 94 (K): -0.217 -0.269 -0.877 0.142 1.056 -0.243 RESID 95 (Y): -2.415 -0.229 -1.430 -1.491 1.213 -0.240 RESID 96 (K): -2.369 0.009 0.348 -0.140 1.780 -0.141 RESID 97 (M): -2.474 -0.495 -0.055 1.293 2.187 0.663 RESID 98 (T): 5.487 0.276 -1.767 -0.899 1.519 1.793 RESID 99 (S): -2.910 -0.204 ----- 0.235 -0.504 -0.375 RESID 100 (I): 0.013 -0.156 0.622 0.010 2.293 -0.740 RESID 101 (R): -2.271 -0.074 -0.678 0.347 -0.315 0.315 RESID 102 (D): -0.451 -0.097 0.587 1.473 -0.025 -0.147 RESID 103 (V): 1.476 0.449 ----- -0.863 1.343 0.818 RESID 105 (P): ----- -0.030 ----- -0.529 -0.005 ----- RESID 106 (T): -9.051 -0.118 2.495 -1.578 -0.333 -1.392 RESID 107 (D): 6.108 0.509 0.082 2.246 -4.058 0.040 RESID 108 (V): -0.816 0.112 1.314 -0.559 0.240 0.260 RESID 109 (E): ----- 0.066 -0.684 1.247 -0.064 0.488 RESID 110 (V): 1.675 -0.222 1.163 1.278 -0.576 0.235 RESID 111 (L): -3.282 -0.334 1.742 0.645 -0.793 ----- RESID 112 (D): 1.144 -0.138 1.590 2.014 -1.728 -0.763 RESID 113 (E): -0.791 0.147 1.587 0.315 1.780 0.090 RESID 114 (Q): 1.567 -0.187 0.182 -1.351 -1.857 0.068 RESID 115 (K): -0.913 -0.861 ----- 2.035 -1.385 -0.086 RESID 116 (G): -0.587 ----- -0.407 -0.575 ----- -0.219 RESID 117 (K): -1.718 0.023 -1.166 -1.070 0.902 -0.294 RESID 118 (D): -1.458 0.001 -0.207 -0.969 0.217 -0.500 RESID 119 (K): 0.431 0.246 0.164 1.834 2.078 0.475 RESID 120 (Q): -6.172 0.923 -0.456 -0.220 4.708 1.463 RESID 121 (L): -8.059 0.887 1.263 -1.129 2.776 0.461 RESID 122 (T): -5.618 0.030 0.443 0.271 0.416 0.271 RESID 123 (L): -2.314 0.415 0.532 -0.578 -2.754 0.538 RESID 124 (I): -3.223 0.780 1.817 -1.338 4.999 0.026 RESID 125 (T): -8.408 0.211 0.822 -2.375 1.810 -0.083 RESID 126 (C): -6.968 -0.378 -2.584 -4.279 15.150 -1.199 RESID 127 (D): -4.111 0.629 -1.312 -3.109 3.153 0.617 RESID 128 (D): 1.539 -0.223 -0.166 0.775 -1.663 1.189 RESID 129 (Y): -0.175 -0.987 1.583 1.181 -4.775 0.097 RESID 130 (N): 3.041 -0.244 -0.571 0.080 -1.437 -0.187 RESID 131 (E): -1.166 -0.212 0.698 -0.257 0.191 0.106 RESID 132 (K): -2.063 -0.007 0.768 0.045 -0.303 0.188 RESID 133 (T): -1.498 0.045 1.047 -0.252 0.302 -0.525 RESID 134 (G): 0.221 ----- -0.621 0.548 ----- 0.874 RESID 135 (V): -0.745 0.775 -0.791 -1.131 2.535 -0.591 RESID 136 (W): 2.232 -0.657 0.896 2.889 1.372 0.664 RESID 137 (E): 0.175 -0.094 -1.471 1.164 -0.510 -0.779 RESID 138 (K): -3.633 0.425 2.369 0.127 3.560 -0.254 RESID 139 (R): -2.075 0.610 -0.962 0.120 5.824 0.541 RESID 140 (K): ----- 0.579 -0.893 -0.086 3.656 -0.342 RESID 141 (I): -8.707 1.349 -0.682 -2.920 2.603 -0.004 RESID 142 (F): -5.248 -0.477 1.527 1.830 -1.704 0.495 RESID 143 (V): -6.814 0.337 0.613 0.756 0.513 0.045 RESID 144 (A): 1.310 -0.213 -0.625 0.400 -0.177 0.585 RESID 145 (T): 3.732 -0.104 1.222 1.800 -1.300 0.244 RESID 146 (E): -0.375 -0.111 -0.228 0.747 0.155 0.983 RESID 147 (V): -1.453 -0.045 -0.200 0.184 0.197 -0.649 DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 133 Average Difference: 0.554 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 153 Average Difference: 0.026 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 135 Average Difference: -0.065 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 145 Average Difference: -0.122 +/- 1.532 ppm DATA CS_STAT_INFO CB RMS: 2.209 ppm Count: 137 Average Difference: -0.431 +/- 2.175 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 132 Average Difference: -0.135 +/- 0.630 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.107 0.261 RESID 2 (Q): C 175.240 175.240 174.749 0.491 RESID 2 (Q): CA 55.688 55.688 57.278 -1.590 RESID 2 (Q): CB 29.642 29.642 27.493 2.149 RESID 3 (A): N 126.679 126.679 121.778 4.901 RESID 3 (A): HA 4.311 4.311 4.493 -0.182 RESID 3 (A): C 177.330 177.330 175.622 1.708 RESID 3 (A): CA 52.309 52.309 51.366 0.943 RESID 3 (A): CB 19.368 19.368 20.277 -0.909 RESID 3 (A): H 8.499 8.499 7.677 0.822 RESID 4 (K): N 122.322 122.322 120.446 1.876 RESID 4 (K): HA 4.563 4.563 4.627 -0.064 RESID 4 (K): CA 54.090 54.090 54.619 -0.529 RESID 4 (K): CB 32.376 32.376 32.091 0.285 RESID 4 (K): H 8.319 8.319 8.234 0.085 RESID 5 (P): HA 4.440 4.440 4.342 0.098 RESID 5 (P): C 175.750 175.750 175.853 -0.103 RESID 5 (P): CA 63.027 63.027 63.304 -0.277 RESID 5 (P): CB 32.097 32.097 31.676 0.421 RESID 6 (Q): N 118.538 118.538 121.810 -3.272 RESID 6 (Q): HA 4.575 4.575 4.545 0.030 RESID 6 (Q): C 175.530 175.530 175.430 0.100 RESID 6 (Q): CA 54.046 54.046 54.304 -0.258 RESID 6 (Q): CB 32.079 32.079 31.683 0.396 RESID 6 (Q): H 8.300 8.300 8.125 0.175 RESID 7 (I): N 125.023 125.023 124.358 0.665 RESID 7 (I): HA 4.251 4.251 4.276 -0.025 RESID 7 (I): CA 60.105 60.105 59.872 0.233 RESID 7 (I): CB 38.994 38.994 37.608 1.387 RESID 7 (I): H 8.583 8.583 8.443 0.140 RESID 8 (P): HA 4.259 4.259 4.775 -0.516 RESID 8 (P): C 176.970 176.970 176.019 0.951 RESID 8 (P): CA 64.933 64.933 62.030 2.903 RESID 8 (P): CB 32.197 32.197 32.871 -0.674 RESID 9 (K): N 119.660 119.660 117.642 2.018 RESID 9 (K): HA 4.270 4.270 4.345 -0.075 RESID 9 (K): C 177.250 177.250 176.211 1.039 RESID 9 (K): CA 56.435 56.435 56.694 -0.259 RESID 9 (K): CB 32.530 32.530 32.988 -0.458 RESID 9 (K): H 8.225 8.225 8.267 -0.042 RESID 10 (D): N 118.815 118.815 121.129 -2.314 RESID 10 (D): HA 4.604 4.604 4.785 -0.181 RESID 10 (D): C 176.650 176.650 176.688 -0.038 RESID 10 (D): CA 53.190 53.190 54.017 -0.827 RESID 10 (D): CB 41.349 41.349 41.531 -0.182 RESID 10 (D): H 7.431 7.431 7.959 -0.528 RESID 11 (K): N 124.165 124.165 117.925 6.240 RESID 11 (K): HA 3.907 3.907 4.612 -0.705 RESID 11 (K): C 175.770 175.770 176.117 -0.347 RESID 11 (K): CA 58.103 58.103 57.142 0.961 RESID 11 (K): CB 31.758 31.758 32.831 -1.073 RESID 11 (K): H 8.493 8.493 8.471 0.022 RESID 12 (S): N 111.394 111.394 112.650 -1.256 RESID 12 (S): HA 4.303 4.303 4.477 -0.174 RESID 12 (S): C 174.080 174.080 173.803 0.277 RESID 12 (S): CA 58.527 58.527 57.619 0.908 RESID 12 (S): CB 64.762 64.762 63.261 1.501 RESID 12 (S): H 8.678 8.678 7.937 0.741 RESID 13 (K): N 124.407 124.407 122.858 1.549 RESID 13 (K): HA 4.517 4.517 4.596 -0.079 RESID 13 (K): C 174.050 174.050 174.819 -0.769 RESID 13 (K): CA 54.713 54.713 55.416 -0.702 RESID 13 (K): CB 33.820 33.820 34.471 -0.651 RESID 13 (K): H 7.620 7.620 7.743 -0.123 RESID 14 (V): N 119.792 119.792 124.136 -4.344 RESID 14 (V): HA 2.900 2.900 3.952 -1.052 RESID 14 (V): C 176.720 176.720 175.721 0.999 RESID 14 (V): CA 63.991 63.991 61.531 2.460 RESID 14 (V): CB 32.697 32.697 31.428 1.269 RESID 14 (V): H 7.821 7.821 8.765 -0.944 RESID 15 (A): N 128.347 128.347 130.412 -2.065 RESID 15 (A): HA 4.401 4.401 4.357 0.044 RESID 15 (A): C 176.960 176.960 176.925 0.035 RESID 15 (A): CA 52.340 52.340 53.415 -1.075 RESID 15 (A): CB 21.979 21.979 20.345 1.634 RESID 15 (A): H 9.307 9.307 8.475 0.832 RESID 16 (G): N 104.404 104.404 103.151 1.253 RESID 16 (G): C 170.170 170.170 171.525 -1.355 RESID 16 (G): CA 45.522 45.522 45.160 0.362 RESID 16 (G): H 7.405 7.405 7.368 0.037 RESID 17 (Y): N 117.528 117.528 121.107 -3.579 RESID 17 (Y): HA 5.285 5.285 4.873 0.412 RESID 17 (Y): C 174.370 174.370 174.272 0.098 RESID 17 (Y): CA 57.439 57.439 57.748 -0.309 RESID 17 (Y): CB 42.924 42.924 41.260 1.664 RESID 17 (Y): H 8.917 8.917 9.089 -0.172 RESID 18 (I): N 123.131 123.131 126.095 -2.964 RESID 18 (I): HA 5.575 5.575 5.405 0.170 RESID 18 (I): C 172.860 172.860 174.113 -1.253 RESID 18 (I): CA 57.480 57.480 59.506 -2.026 RESID 18 (I): CB 42.581 42.581 41.108 1.473 RESID 18 (I): H 9.468 9.468 8.448 1.020 RESID 19 (E): N 126.401 126.401 128.054 -1.653 RESID 19 (E): HA 5.481 5.481 5.420 0.061 RESID 19 (E): C 175.910 175.910 175.454 0.456 RESID 19 (E): CA 54.340 54.340 55.081 -0.741 RESID 19 (E): CB 33.870 33.870 33.509 0.361 RESID 19 (E): H 9.336 9.336 9.152 0.184 RESID 20 (I): N 121.571 121.571 125.559 -3.988 RESID 20 (I): HA 4.995 4.995 4.915 0.080 RESID 20 (I): CA 58.423 58.423 58.183 0.240 RESID 20 (I): CB 39.658 39.658 39.007 0.651 RESID 20 (I): H 8.791 8.791 9.131 -0.340 RESID 21 (P): HA 4.597 4.597 4.332 0.265 RESID 21 (P): C 180.260 180.260 178.585 1.675 RESID 21 (P): CA 66.040 66.040 65.337 0.703 RESID 21 (P): CB 32.103 32.103 31.937 0.166 RESID 22 (D): N 118.233 118.233 119.830 -1.597 RESID 22 (D): HA 4.430 4.430 4.454 -0.024 RESID 22 (D): C 175.920 175.920 176.541 -0.621 RESID 22 (D): CA 56.904 56.904 56.748 0.156 RESID 22 (D): CB 40.129 40.129 40.309 -0.179 RESID 22 (D): H 9.847 9.847 8.775 1.072 RESID 23 (A): N 117.465 117.465 118.360 -0.895 RESID 23 (A): HA 4.514 4.514 4.374 0.140 RESID 23 (A): C 175.850 175.850 176.237 -0.387 RESID 23 (A): CA 50.045 50.045 50.791 -0.746 RESID 23 (A): CB 21.971 21.971 19.827 2.144 RESID 23 (A): H 7.499 7.499 7.367 0.132 RESID 24 (D): N 119.319 119.319 117.107 2.212 RESID 24 (D): HA 4.317 4.317 4.253 0.063 RESID 24 (D): C 174.610 174.610 175.546 -0.936 RESID 24 (D): CA 55.609 55.609 55.246 0.363 RESID 24 (D): CB 39.919 39.919 40.077 -0.158 RESID 24 (D): H 8.103 8.103 7.615 0.488 RESID 25 (I): N 116.375 116.375 120.249 -3.874 RESID 25 (I): HA 4.414 4.414 3.725 0.689 RESID 25 (I): C 176.540 176.540 175.171 1.369 RESID 25 (I): CA 60.980 60.980 61.761 -0.781 RESID 25 (I): CB 40.753 40.753 37.382 3.371 RESID 25 (I): H 7.081 7.081 7.530 -0.449 RESID 26 (K): N 133.878 133.878 128.514 5.364 RESID 26 (K): HA 5.072 5.072 5.101 -0.029 RESID 26 (K): C 175.010 175.010 175.110 -0.100 RESID 26 (K): CA 56.936 56.936 55.534 1.402 RESID 26 (K): CB 33.730 33.730 33.581 0.149 RESID 26 (K): H 9.440 9.440 8.248 1.192 RESID 27 (E): N 123.836 123.836 123.071 0.765 RESID 27 (E): HA 5.242 5.242 4.935 0.307 RESID 27 (E): CA 52.440 52.440 53.139 -0.699 RESID 27 (E): CB 34.397 34.397 33.320 1.077 RESID 27 (E): H 8.941 8.941 8.213 0.728 RESID 28 (P): HA 4.269 4.269 3.781 0.488 RESID 28 (P): C 174.590 174.590 175.566 -0.976 RESID 28 (P): CA 61.601 61.601 62.150 -0.549 RESID 28 (P): CB 32.693 32.693 31.563 1.130 RESID 29 (V): N 120.301 120.301 123.149 -2.848 RESID 29 (V): HA 4.224 4.224 4.184 0.040 RESID 29 (V): C 174.930 174.930 175.311 -0.381 RESID 29 (V): CA 60.019 60.019 61.438 -1.419 RESID 29 (V): CB 33.542 33.542 31.225 2.317 RESID 29 (V): H 8.235 8.235 8.617 -0.382 RESID 30 (Y): N 127.543 127.543 127.595 -0.052 RESID 30 (Y): HA 4.657 4.657 5.191 -0.534 RESID 30 (Y): CA 57.678 57.678 55.732 1.946 RESID 30 (Y): CB 38.442 38.442 40.123 -1.681 RESID 30 (Y): H 9.292 9.292 9.142 0.150 RESID 31 (P): HA 4.501 4.501 4.992 -0.491 RESID 31 (P): C 174.470 174.470 176.513 -2.043 RESID 31 (P): CA 63.901 63.901 62.975 0.926 RESID 31 (P): CB 33.651 33.651 33.206 0.445 RESID 32 (G): N 106.993 106.993 108.984 -1.991 RESID 32 (G): C 172.720 172.720 171.731 0.989 RESID 32 (G): CA 44.575 44.575 44.435 0.140 RESID 32 (G): H 8.701 8.701 8.473 0.228 RESID 33 (P): HA 4.037 4.037 4.530 -0.493 RESID 33 (P): C 176.030 176.030 176.718 -0.688 RESID 33 (P): CA 61.581 61.581 62.399 -0.818 RESID 33 (P): CB 35.019 35.019 32.430 2.589 RESID 34 (A): N 123.690 123.690 123.199 0.491 RESID 34 (A): HA 4.280 4.280 4.217 0.063 RESID 34 (A): C 176.520 176.520 177.118 -0.598 RESID 34 (A): CA 51.693 51.693 53.003 -1.310 RESID 34 (A): CB 17.899 17.899 18.241 -0.342 RESID 34 (A): H 7.422 7.422 8.465 -1.043 RESID 35 (T): N 113.816 113.816 116.219 -2.403 RESID 35 (T): HA 4.673 4.673 4.725 -0.052 RESID 35 (T): CA 59.592 59.592 58.806 0.786 RESID 35 (T): CB 68.387 68.387 69.576 -1.189 RESID 35 (T): H 7.732 7.732 7.705 0.027 RESID 36 (P): HA 4.219 4.219 4.190 0.029 RESID 36 (P): C 178.690 178.690 178.962 -0.272 RESID 36 (P): CA 66.303 66.303 65.708 0.595 RESID 36 (P): CB 31.644 31.644 31.850 -0.206 RESID 37 (E): N 114.969 114.969 115.872 -0.903 RESID 37 (E): HA 3.994 3.994 4.024 -0.029 RESID 37 (E): C 178.900 178.900 178.898 0.002 RESID 37 (E): CA 59.839 59.839 59.251 0.588 RESID 37 (E): CB 29.269 29.269 28.983 0.286 RESID 37 (E): H 8.375 8.375 8.721 -0.346 RESID 38 (Q): N 122.421 122.421 119.317 3.104 RESID 38 (Q): HA 4.414 4.414 4.022 0.392 RESID 38 (Q): C 178.920 178.920 178.665 0.255 RESID 38 (Q): CA 57.879 57.879 58.138 -0.259 RESID 38 (Q): CB 29.175 29.175 28.656 0.519 RESID 38 (Q): H 7.766 7.766 7.377 0.389 RESID 39 (L): N 117.740 117.740 119.491 -1.751 RESID 39 (L): HA 4.669 4.669 4.242 0.427 RESID 39 (L): C 178.720 178.720 178.098 0.622 RESID 39 (L): CA 56.031 56.031 56.569 -0.538 RESID 39 (L): CB 41.341 41.341 41.292 0.049 RESID 39 (L): H 8.370 8.370 8.440 -0.070 RESID 40 (N): N 115.479 115.479 117.067 -1.588 RESID 40 (N): HA 4.626 4.626 4.790 -0.164 RESID 40 (N): C 177.680 177.680 176.633 1.047 RESID 40 (N): CA 54.958 54.958 55.607 -0.649 RESID 40 (N): CB 38.560 38.560 38.917 -0.357 RESID 40 (N): H 7.433 7.433 7.838 -0.405 RESID 41 (R): N 121.156 121.156 116.944 4.212 RESID 41 (R): HA 3.960 3.960 4.290 -0.330 RESID 41 (R): C 176.820 176.820 176.298 0.522 RESID 41 (R): CA 58.090 58.090 56.577 1.513 RESID 41 (R): CB 29.361 29.361 31.372 -2.011 RESID 41 (R): H 7.729 7.729 7.461 0.268 RESID 42 (G): N 105.805 105.805 105.269 0.536 RESID 42 (G): C 171.230 171.230 172.359 -1.129 RESID 42 (G): CA 46.084 46.084 45.488 0.596 RESID 42 (G): H 7.796 7.796 7.498 0.298 RESID 43 (V): N 117.074 117.074 121.617 -4.543 RESID 43 (V): HA 3.742 3.742 4.540 -0.798 RESID 43 (V): C 175.310 175.310 174.368 0.942 RESID 43 (V): CA 63.294 63.294 61.833 1.461 RESID 43 (V): CB 29.968 29.968 34.017 -4.049 RESID 43 (V): H 8.417 8.417 7.998 0.419 RESID 44 (S): N 117.433 117.433 119.297 -1.864 RESID 44 (S): HA 5.469 5.469 5.285 0.184 RESID 44 (S): C 173.830 173.830 174.143 -0.313 RESID 44 (S): CA 57.576 57.576 55.579 1.997 RESID 44 (S): CB 68.363 68.363 65.807 2.556 RESID 44 (S): H 8.076 8.076 7.911 0.165 RESID 45 (F): N 120.559 120.559 120.788 -0.229 RESID 45 (F): HA 4.844 4.844 4.555 0.289 RESID 45 (F): C 175.380 175.380 175.023 0.357 RESID 45 (F): CA 59.256 59.256 58.778 0.478 RESID 45 (F): CB 38.173 38.173 39.975 -1.802 RESID 45 (F): H 7.763 7.763 7.929 -0.166 RESID 46 (A): N 120.994 120.994 119.499 1.495 RESID 46 (A): HA 3.851 3.851 4.611 -0.760 RESID 46 (A): C 179.960 179.960 177.314 2.646 RESID 46 (A): CA 55.518 55.518 52.008 3.510 RESID 46 (A): CB 18.536 18.536 20.871 -2.335 RESID 46 (A): H 7.802 7.802 9.281 -1.479 RESID 47 (E): N 115.261 115.261 118.473 -3.212 RESID 47 (E): HA 4.641 4.641 4.654 -0.013 RESID 47 (E): C 176.610 176.610 175.371 1.239 RESID 47 (E): CA 54.572 54.572 54.455 0.117 RESID 47 (E): CB 33.717 33.717 32.698 1.019 RESID 47 (E): H 9.045 9.045 8.083 0.962 RESID 48 (E): N 122.843 122.843 118.557 4.286 RESID 48 (E): HA 3.605 3.605 4.353 -0.748 RESID 48 (E): C 176.260 176.260 176.797 -0.537 RESID 48 (E): CA 58.659 58.659 57.185 1.474 RESID 48 (E): CB 30.345 30.345 30.441 -0.096 RESID 48 (E): H 9.220 9.220 8.671 0.549 RESID 49 (N): N 114.278 114.278 118.015 -3.737 RESID 49 (N): HA 4.813 4.813 4.650 0.163 RESID 49 (N): C 174.530 174.530 174.914 -0.384 RESID 49 (N): CA 52.322 52.322 53.452 -1.130 RESID 49 (N): CB 37.179 37.179 39.668 -2.489 RESID 49 (N): H 8.288 8.288 8.464 -0.176 RESID 50 (E): N 120.295 120.295 119.971 0.324 RESID 50 (E): HA 4.248 4.248 4.093 0.155 RESID 50 (E): C 173.650 173.650 175.085 -1.435 RESID 50 (E): CA 55.656 55.656 57.293 -1.637 RESID 50 (E): CB 29.497 29.497 29.232 0.265 RESID 50 (E): H 6.604 6.604 8.229 -1.625 RESID 51 (S): N 120.204 120.204 120.343 -0.139 RESID 51 (S): HA 4.711 4.711 4.567 0.144 RESID 51 (S): C 174.920 174.920 175.265 -0.345 RESID 51 (S): CA 55.810 55.810 57.079 -1.269 RESID 51 (S): CB 65.607 65.607 64.882 0.725 RESID 51 (S): H 9.595 9.595 8.143 1.452 RESID 52 (L): N 123.411 123.411 123.512 -0.101 RESID 52 (L): HA 4.295 4.295 4.269 0.026 RESID 52 (L): C 177.180 177.180 176.838 0.342 RESID 52 (L): CA 55.921 55.921 56.880 -0.959 RESID 52 (L): CB 40.169 40.169 42.003 -1.834 RESID 52 (L): H 8.778 8.778 8.596 0.182 RESID 53 (D): N 118.958 118.958 114.684 4.274 RESID 53 (D): HA 4.867 4.867 4.744 0.123 RESID 53 (D): C 176.010 176.010 175.221 0.789 RESID 53 (D): CA 54.281 54.281 54.059 0.222 RESID 53 (D): CB 41.950 41.950 41.085 0.865 RESID 53 (D): H 8.261 8.261 8.194 0.067 RESID 54 (D): N 122.643 122.643 118.727 3.916 RESID 54 (D): HA 4.392 4.392 4.892 -0.500 RESID 54 (D): C 176.670 176.670 176.131 0.539 RESID 54 (D): CA 55.256 55.256 52.837 2.419 RESID 54 (D): CB 40.519 40.519 42.563 -2.044 RESID 54 (D): H 7.326 7.326 7.452 -0.126 RESID 55 (Q): N 119.949 119.949 117.509 2.440 RESID 55 (Q): HA 3.992 3.992 4.411 -0.419 RESID 55 (Q): C 175.280 175.280 176.569 -1.289 RESID 55 (Q): CA 59.550 59.550 57.082 2.468 RESID 55 (Q): CB 26.428 26.428 30.213 -3.785 RESID 56 (N): N 115.264 115.264 118.915 -3.651 RESID 56 (N): HA 5.094 5.094 4.721 0.373 RESID 56 (N): C 175.060 175.060 174.332 0.728 RESID 56 (N): CA 51.118 51.118 52.740 -1.622 RESID 56 (N): CB 38.460 38.460 38.913 -0.453 RESID 56 (N): H 9.272 9.272 7.946 1.326 RESID 57 (I): N 132.871 132.871 125.032 7.839 RESID 57 (I): HA 4.276 4.276 4.379 -0.103 RESID 57 (I): C 174.360 174.360 175.051 -0.691 RESID 57 (I): CA 61.017 61.017 59.326 1.691 RESID 57 (I): CB 38.941 38.941 37.648 1.293 RESID 57 (I): H 8.140 8.140 8.073 0.067 RESID 58 (S): N 123.550 123.550 124.188 -0.638 RESID 58 (S): HA 5.809 5.809 4.828 0.981 RESID 58 (S): C 174.820 174.820 173.601 1.219 RESID 58 (S): CA 57.523 57.523 57.006 0.517 RESID 58 (S): CB 64.172 64.172 62.561 1.611 RESID 58 (S): H 8.370 8.370 9.653 -1.283 RESID 59 (I): N 127.136 127.136 122.072 5.064 RESID 59 (I): HA 4.257 4.257 4.104 0.153 RESID 59 (I): C 172.420 172.420 175.286 -2.866 RESID 59 (I): CA 61.282 61.282 60.844 0.438 RESID 59 (I): CB 42.311 42.311 38.204 4.107 RESID 59 (I): H 9.283 9.283 7.478 1.805 RESID 60 (A): N 129.776 129.776 129.988 -0.212 RESID 60 (A): HA 5.626 5.626 4.675 0.951 RESID 60 (A): C 174.470 174.470 176.833 -2.363 RESID 60 (A): CA 49.721 49.721 50.730 -1.009 RESID 60 (A): CB 22.858 22.858 19.559 3.299 RESID 60 (A): H 9.194 9.194 8.895 0.299 RESID 61 (G): N 102.548 102.548 111.920 -9.372 RESID 61 (G): C 171.770 171.770 172.398 -0.628 RESID 61 (G): CA 44.378 44.378 43.792 0.586 RESID 61 (G): H 7.993 7.993 8.614 -0.621 RESID 62 (H): N 119.886 119.886 118.701 1.185 RESID 62 (H): HA 4.648 4.648 4.782 -0.134 RESID 62 (H): C 175.030 175.030 173.817 1.213 RESID 62 (H): CA 56.512 56.512 54.122 2.390 RESID 62 (H): CB 32.223 32.223 32.753 -0.530 RESID 62 (H): H 9.169 9.169 8.231 0.938 RESID 63 (T): N 125.520 125.520 114.789 10.731 RESID 63 (T): HA 4.789 4.789 4.498 0.291 RESID 63 (T): C 172.790 172.790 173.194 -0.404 RESID 63 (T): CA 58.820 58.820 61.677 -2.857 RESID 63 (T): CB 68.221 68.221 69.460 -1.239 RESID 64 (F): N 125.400 125.400 127.771 -2.371 RESID 64 (F): HA 5.107 5.107 4.768 0.339 RESID 64 (F): C 175.960 175.960 176.000 -0.040 RESID 64 (F): CA 55.653 55.653 57.573 -1.920 RESID 64 (F): CB 42.154 42.154 41.506 0.648 RESID 64 (F): H 8.787 8.787 8.506 0.281 RESID 65 (I): N 121.692 121.692 120.190 1.502 RESID 65 (I): HA 3.997 3.997 4.206 -0.209 RESID 65 (I): C 176.130 176.130 175.508 0.622 RESID 65 (I): CA 63.293 63.293 62.806 0.487 RESID 65 (I): CB 38.464 38.464 38.405 0.059 RESID 65 (I): H 8.731 8.731 8.266 0.465 RESID 66 (D): N 117.254 117.254 120.239 -2.985 RESID 66 (D): HA 4.610 4.610 4.714 -0.104 RESID 66 (D): C 175.730 175.730 175.571 0.159 RESID 66 (D): CA 54.001 54.001 53.453 0.548 RESID 66 (D): CB 40.467 40.467 40.464 0.003 RESID 66 (D): H 8.432 8.432 8.297 0.135 RESID 67 (R): N 119.705 119.705 121.973 -2.268 RESID 67 (R): HA 4.862 4.862 4.127 0.735 RESID 67 (R): C 172.710 172.710 175.256 -2.546 RESID 67 (R): CA 53.460 53.460 56.056 -2.596 RESID 67 (R): CB 32.134 32.134 28.385 3.749 RESID 67 (R): H 7.789 7.789 8.672 -0.883 RESID 68 (P): HA 4.332 4.332 4.369 -0.037 RESID 68 (P): C 176.880 176.880 177.173 -0.293 RESID 68 (P): CA 64.468 64.468 65.103 -0.635 RESID 68 (P): CB 32.411 32.411 31.932 0.479 RESID 69 (N): N 113.699 113.699 113.117 0.582 RESID 69 (N): HA 4.872 4.872 4.628 0.244 RESID 69 (N): C 174.510 174.510 174.907 -0.397 RESID 69 (N): CA 53.187 53.187 53.719 -0.532 RESID 69 (N): CB 38.728 38.728 37.121 1.607 RESID 69 (N): H 8.485 8.485 8.910 -0.425 RESID 70 (Y): N 120.850 120.850 119.285 1.565 RESID 70 (Y): HA 4.673 4.673 4.556 0.117 RESID 70 (Y): C 175.380 175.380 174.659 0.721 RESID 70 (Y): CA 57.518 57.518 59.400 -1.882 RESID 70 (Y): CB 40.697 40.697 40.934 -0.237 RESID 70 (Y): H 7.906 7.906 7.480 0.426 RESID 71 (Q): N 127.817 127.817 117.817 10.000 RESID 71 (Q): HA 3.020 3.020 4.317 -1.297 RESID 71 (Q): C 175.450 175.450 177.587 -2.137 RESID 71 (Q): CA 59.286 59.286 54.322 4.964 RESID 71 (Q): CB 25.185 25.185 29.891 -4.706 RESID 71 (Q): H 9.200 9.200 7.451 1.749 RESID 72 (F): N 121.430 121.430 118.342 3.088 RESID 72 (F): HA 5.064 5.064 4.375 0.689 RESID 72 (F): C 176.550 176.550 177.769 -1.219 RESID 72 (F): CA 52.341 52.341 60.520 -8.179 RESID 72 (F): CB 37.731 37.731 38.050 -0.319 RESID 72 (F): H 8.378 8.378 8.843 -0.465 RESID 73 (T): N 121.742 121.742 116.311 5.431 RESID 73 (T): HA 4.176 4.176 4.086 0.090 RESID 73 (T): C 175.710 175.710 175.422 0.288 RESID 73 (T): CA 68.104 68.104 65.784 2.320 RESID 73 (T): CB 69.543 69.543 68.392 1.151 RESID 73 (T): H 8.853 8.853 8.205 0.648 RESID 74 (N): N 117.260 117.260 119.822 -2.562 RESID 74 (N): HA 5.081 5.081 4.821 0.260 RESID 74 (N): C 176.690 176.690 176.394 0.296 RESID 74 (N): CA 52.326 52.326 51.996 0.330 RESID 74 (N): CB 39.614 39.614 38.082 1.532 RESID 74 (N): H 9.807 9.807 8.163 1.644 RESID 75 (L): N 122.386 122.386 120.527 1.859 RESID 75 (L): HA 3.455 3.455 3.993 -0.538 RESID 75 (L): C 176.090 176.090 178.236 -2.146 RESID 75 (L): CA 57.548 57.548 56.673 0.875 RESID 75 (L): CB 41.058 41.058 41.196 -0.138 RESID 75 (L): H 7.781 7.781 7.454 0.327 RESID 76 (K): N 112.361 112.361 119.142 -6.781 RESID 76 (K): HA 4.299 4.299 4.100 0.199 RESID 76 (K): C 175.780 175.780 177.260 -1.480 RESID 76 (K): CA 57.627 57.627 58.602 -0.975 RESID 76 (K): CB 31.550 31.550 31.741 -0.191 RESID 76 (K): H 7.503 7.503 7.760 -0.257 RESID 77 (A): N 123.518 123.518 120.752 2.766 RESID 77 (A): HA 4.260 4.260 4.301 -0.041 RESID 77 (A): C 178.480 178.480 176.821 1.659 RESID 77 (A): CA 53.030 53.030 51.915 1.115 RESID 77 (A): CB 19.412 19.412 19.044 0.368 RESID 77 (A): H 7.872 7.872 7.822 0.050 RESID 78 (A): N 120.458 120.458 119.529 0.929 RESID 78 (A): HA 4.088 4.088 4.470 -0.382 RESID 78 (A): C 174.780 174.780 175.834 -1.054 RESID 78 (A): CA 51.953 51.953 51.172 0.781 RESID 78 (A): CB 19.194 19.194 21.119 -1.925 RESID 78 (A): H 8.077 8.077 7.397 0.680 RESID 79 (K): N 116.811 116.811 117.979 -1.168 RESID 79 (K): HA 4.577 4.577 4.713 -0.136 RESID 79 (K): C 176.560 176.560 177.824 -1.264 RESID 79 (K): CA 54.039 54.039 54.069 -0.029 RESID 79 (K): CB 35.860 35.860 34.929 0.931 RESID 79 (K): H 8.397 8.397 8.515 -0.118 RESID 80 (K): N 120.563 120.563 118.593 1.970 RESID 80 (K): HA 3.604 3.604 4.504 -0.900 RESID 80 (K): C 177.710 177.710 177.245 0.465 RESID 80 (K): CA 59.783 59.783 57.601 2.182 RESID 80 (K): CB 31.520 31.520 32.441 -0.921 RESID 80 (K): H 8.574 8.574 8.567 0.007 RESID 81 (G): N 114.630 114.630 105.464 9.166 RESID 81 (G): C 174.530 174.530 173.734 0.796 RESID 81 (G): CA 45.080 45.080 44.509 0.571 RESID 81 (G): H 9.240 9.240 7.900 1.340 RESID 82 (S): N 119.022 119.022 117.722 1.300 RESID 82 (S): HA 4.285 4.285 4.547 -0.262 RESID 82 (S): C 173.990 173.990 173.712 0.278 RESID 82 (S): CA 61.863 61.863 58.386 3.478 RESID 82 (S): CB 63.409 63.409 64.105 -0.696 RESID 82 (S): H 8.610 8.610 7.574 1.036 RESID 83 (M): N 122.063 122.063 126.886 -4.823 RESID 83 (M): HA 5.123 5.123 4.195 0.928 RESID 83 (M): C 176.200 176.200 175.094 1.106 RESID 83 (M): CA 53.772 53.772 54.940 -1.168 RESID 83 (M): CB 32.105 32.105 32.425 -0.320 RESID 83 (M): H 8.486 8.486 8.849 -0.363 RESID 84 (V): N 121.268 121.268 128.088 -6.820 RESID 84 (V): HA 4.438 4.438 4.121 0.317 RESID 84 (V): C 173.730 173.730 174.920 -1.190 RESID 84 (V): CA 60.769 60.769 61.422 -0.653 RESID 84 (V): CB 35.552 35.552 31.804 3.748 RESID 84 (V): H 8.784 8.784 9.102 -0.318 RESID 85 (Y): N 123.674 123.674 128.333 -4.659 RESID 85 (Y): HA 5.688 5.688 5.043 0.645 RESID 85 (Y): C 174.790 174.790 174.875 -0.085 RESID 85 (Y): CA 55.812 55.812 57.186 -1.374 RESID 85 (Y): CB 40.740 40.740 39.873 0.867 RESID 85 (Y): H 9.296 9.296 9.171 0.125 RESID 86 (F): N 125.339 125.339 126.090 -0.751 RESID 86 (F): HA 5.997 5.997 5.077 0.920 RESID 86 (F): C 173.530 173.530 173.917 -0.387 RESID 86 (F): CA 53.702 53.702 55.670 -1.968 RESID 86 (F): CB 42.873 42.873 40.559 2.314 RESID 86 (F): H 9.665 9.665 9.596 0.069 RESID 87 (K): N 130.196 130.196 129.339 0.857 RESID 87 (K): HA 5.163 5.163 4.921 0.242 RESID 87 (K): C 175.040 175.040 175.644 -0.604 RESID 87 (K): CA 55.362 55.362 54.798 0.564 RESID 87 (K): CB 34.381 34.381 32.880 1.501 RESID 87 (K): H 9.434 9.434 9.224 0.210 RESID 88 (V): N 121.182 121.182 121.361 -0.179 RESID 88 (V): HA 4.374 4.374 4.216 0.158 RESID 88 (V): C 175.770 175.770 176.536 -0.766 RESID 88 (V): CA 59.360 59.360 60.524 -1.164 RESID 88 (V): CB 33.952 33.952 30.389 3.563 RESID 88 (V): H 8.072 8.072 8.426 -0.354 RESID 89 (G): N 115.699 115.699 117.634 -1.935 RESID 89 (G): C 175.140 175.140 174.495 0.645 RESID 89 (G): CA 47.237 47.237 45.822 1.415 RESID 89 (G): H 9.071 9.071 8.888 0.183 RESID 90 (N): N 124.843 124.843 114.399 10.444 RESID 90 (N): HA 4.790 4.790 4.345 0.445 RESID 90 (N): C 174.960 174.960 174.639 0.321 RESID 90 (N): CA 53.126 53.126 54.475 -1.349 RESID 90 (N): CB 38.672 38.672 38.553 0.119 RESID 90 (N): H 9.015 9.015 8.246 0.769 RESID 91 (E): N 121.207 121.207 121.089 0.118 RESID 91 (E): HA 4.614 4.614 4.263 0.351 RESID 91 (E): C 175.740 175.740 175.636 0.104 RESID 91 (E): CA 55.763 55.763 56.744 -0.981 RESID 91 (E): CB 32.505 32.505 29.994 2.511 RESID 91 (E): H 8.459 8.459 7.703 0.756 RESID 92 (T): N 120.456 120.456 122.087 -1.631 RESID 92 (T): HA 4.662 4.662 4.857 -0.195 RESID 92 (T): C 174.150 174.150 174.214 -0.064 RESID 92 (T): CA 62.719 62.719 61.694 1.025 RESID 92 (T): CB 69.590 69.590 69.025 0.565 RESID 92 (T): H 8.755 8.755 8.547 0.208 RESID 93 (R): N 129.018 129.018 127.898 1.120 RESID 93 (R): HA 4.512 4.512 4.555 -0.043 RESID 93 (R): C 174.530 174.530 175.187 -0.657 RESID 93 (R): CA 56.040 56.040 54.634 1.406 RESID 93 (R): CB 32.703 32.703 31.321 1.382 RESID 93 (R): H 9.333 9.333 8.886 0.447 RESID 94 (K): N 122.361 122.361 124.180 -1.819 RESID 94 (K): HA 5.116 5.116 4.989 0.127 RESID 94 (K): C 174.680 174.680 175.486 -0.806 RESID 94 (K): CA 55.194 55.194 55.743 -0.549 RESID 94 (K): CB 35.582 35.582 33.604 1.978 RESID 94 (K): H 8.415 8.415 8.634 -0.219 RESID 95 (Y): N 119.716 119.716 123.914 -4.198 RESID 95 (Y): HA 5.068 5.068 5.347 -0.279 RESID 95 (Y): C 173.340 173.340 174.789 -1.449 RESID 95 (Y): CA 55.226 55.226 56.648 -1.422 RESID 95 (Y): CB 43.500 43.500 41.618 1.882 RESID 95 (Y): H 9.063 9.063 9.297 -0.234 RESID 96 (K): N 119.676 119.676 121.228 -1.552 RESID 96 (K): HA 5.110 5.110 4.897 0.213 RESID 96 (K): C 176.800 176.800 176.698 0.102 RESID 96 (K): CA 54.248 54.248 54.022 0.226 RESID 96 (K): CB 36.440 36.440 35.050 1.390 RESID 96 (K): H 8.997 8.997 8.920 0.077 RESID 97 (M): N 125.305 125.305 127.446 -2.141 RESID 97 (M): HA 4.566 4.566 4.954 -0.388 RESID 97 (M): C 176.090 176.090 176.211 -0.121 RESID 97 (M): CA 57.123 57.123 55.974 1.149 RESID 97 (M): CB 32.490 32.490 30.175 2.315 RESID 97 (M): H 9.234 9.234 8.951 0.283 RESID 98 (T): N 120.886 120.886 115.085 5.801 RESID 98 (T): HA 4.569 4.569 4.268 0.301 RESID 98 (T): C 173.850 173.850 175.508 -1.658 RESID 98 (T): CA 62.730 62.730 63.779 -1.050 RESID 98 (T): CB 70.844 70.844 69.317 1.527 RESID 98 (T): H 10.168 10.168 8.568 1.600 RESID 99 (S): N 115.211 115.211 118.338 -3.127 RESID 99 (S): HA 4.632 4.632 4.800 -0.168 RESID 99 (S): CA 58.227 58.227 57.912 0.315 RESID 99 (S): CB 64.728 64.728 65.157 -0.429 RESID 99 (S): H 7.853 7.853 8.115 -0.262 RESID 100 (I): N 125.517 125.517 125.865 -0.348 RESID 100 (I): HA 4.702 4.702 4.496 0.206 RESID 100 (I): C 175.820 175.820 175.237 0.583 RESID 100 (I): CA 61.004 61.004 60.962 0.042 RESID 100 (I): CB 41.608 41.608 39.646 1.962 RESID 100 (I): H 8.117 8.117 8.872 -0.755 RESID 101 (R): N 124.429 124.429 127.341 -2.912 RESID 101 (R): HA 4.708 4.708 4.862 -0.154 RESID 101 (R): C 173.570 173.570 174.080 -0.510 RESID 101 (R): CA 54.861 54.861 53.367 1.494 RESID 101 (R): CB 33.844 33.844 34.754 -0.910 RESID 101 (R): H 8.805 8.805 8.662 0.143 RESID 102 (D): N 121.743 121.743 120.457 1.286 RESID 102 (D): HA 5.265 5.265 4.911 0.354 RESID 102 (D): C 175.910 175.910 175.013 0.897 RESID 102 (D): CA 54.192 54.192 53.078 1.114 RESID 102 (D): CB 42.057 42.057 43.058 -1.001 RESID 102 (D): H 8.393 8.393 8.452 -0.059 RESID 103 (V): N 123.458 123.458 116.932 6.526 RESID 103 (V): HA 4.753 4.753 4.696 0.057 RESID 103 (V): CA 60.180 60.180 59.257 0.923 RESID 103 (V): CB 34.781 34.781 34.811 -0.030 RESID 103 (V): H 9.200 9.200 8.193 1.007 RESID 105 (P): HA 4.388 4.388 4.523 -0.135 RESID 105 (P): CA 63.347 63.347 63.152 0.195 RESID 105 (P): CB 32.699 32.699 30.204 2.495 RESID 106 (T): N 100.190 100.190 116.569 -16.379 RESID 106 (T): HA 4.258 4.258 4.165 0.093 RESID 106 (T): C 175.040 175.040 174.647 0.393 RESID 106 (T): CA 60.672 60.672 64.704 -4.032 RESID 106 (T): CB 68.779 68.779 69.421 -0.642 RESID 106 (T): H 6.681 6.681 8.460 -1.779 RESID 107 (D): N 126.302 126.302 118.177 8.125 RESID 107 (D): HA 4.960 4.960 4.838 0.122 RESID 107 (D): C 176.660 176.660 175.543 1.117 RESID 107 (D): CA 55.029 55.029 53.935 1.094 RESID 107 (D): CB 39.480 39.480 44.217 -4.737 RESID 107 (D): H 7.671 7.671 7.989 -0.318 RESID 108 (V): N 116.378 116.378 118.339 -1.961 RESID 108 (V): HA 3.949 3.949 4.378 -0.429 RESID 108 (V): C 177.490 177.490 175.679 1.811 RESID 108 (V): CA 63.284 63.284 63.233 0.051 RESID 108 (V): CB 31.781 31.781 32.429 -0.648 RESID 108 (V): H 8.066 8.066 8.193 -0.127 RESID 109 (E): HA 4.260 4.260 4.437 -0.177 RESID 109 (E): C 176.140 176.140 177.124 -0.984 RESID 109 (E): CA 58.060 58.060 56.921 1.139 RESID 109 (E): CB 28.643 28.643 29.983 -1.340 RESID 109 (E): H 9.121 9.121 8.184 0.937 RESID 110 (V): N 116.420 116.420 113.931 2.489 RESID 110 (V): HA 3.893 3.893 3.960 -0.067 RESID 110 (V): C 176.870 176.870 175.612 1.258 RESID 110 (V): CA 63.867 63.867 62.895 0.972 RESID 110 (V): CB 31.664 31.664 31.614 0.050 RESID 110 (V): H 7.585 7.585 7.594 -0.009 RESID 111 (L): N 119.022 119.022 122.723 -3.701 RESID 111 (L): HA 4.206 4.206 4.213 -0.007 RESID 111 (L): C 178.110 178.110 177.263 0.847 RESID 111 (L): CA 54.651 54.651 55.067 -0.416 RESID 111 (L): CB 41.509 41.509 40.612 0.897 RESID 112 (D): N 120.959 120.959 123.580 -2.621 RESID 112 (D): HA 4.562 4.562 4.511 0.051 RESID 112 (D): C 177.040 177.040 175.393 1.647 RESID 112 (D): CA 55.007 55.007 53.300 1.708 RESID 112 (D): CB 41.168 41.168 41.580 -0.412 RESID 112 (D): H 7.628 7.628 8.237 -0.609 RESID 113 (E): N 120.673 120.673 121.587 -0.914 RESID 113 (E): HA 4.638 4.638 4.373 0.265 RESID 113 (E): C 177.250 177.250 175.918 1.332 RESID 113 (E): CA 55.922 55.922 56.353 -0.431 RESID 113 (E): CB 31.638 31.638 30.091 1.547 RESID 113 (E): H 8.703 8.703 8.405 0.298 RESID 114 (Q): N 124.108 124.108 119.209 4.899 RESID 114 (Q): HA 4.357 4.357 4.329 0.028 RESID 114 (Q): C 175.220 175.220 174.914 0.306 RESID 114 (Q): CA 53.657 53.657 54.935 -1.278 RESID 114 (Q): CB 28.340 28.340 29.824 -1.484 RESID 114 (Q): H 8.516 8.516 8.146 0.370 RESID 115 (K): N 122.057 122.057 120.358 1.699 RESID 115 (K): HA 4.021 4.021 4.654 -0.633 RESID 115 (K): CA 57.685 57.685 56.092 1.593 RESID 115 (K): CB 32.359 32.359 32.823 -0.464 RESID 115 (K): H 8.228 8.228 8.430 -0.202 RESID 116 (G): N 111.583 111.583 110.057 1.526 RESID 116 (G): C 174.220 174.220 173.812 0.408 RESID 116 (G): CA 45.392 45.392 44.545 0.847 RESID 116 (G): H 8.739 8.739 8.392 0.347 RESID 117 (K): N 119.104 119.104 119.260 -0.156 RESID 117 (K): HA 4.483 4.483 4.576 -0.093 RESID 117 (K): C 176.280 176.280 177.226 -0.946 RESID 117 (K): CA 55.070 55.070 54.586 0.484 RESID 117 (K): CB 33.843 33.843 33.114 0.729 RESID 117 (K): H 7.562 7.562 8.905 -1.343 RESID 118 (D): N 119.595 119.595 122.172 -2.577 RESID 118 (D): HA 4.581 4.581 4.502 0.079 RESID 118 (D): C 176.570 176.570 176.921 -0.351 RESID 118 (D): CA 54.828 54.828 56.621 -1.793 RESID 118 (D): CB 41.630 41.630 41.568 0.062 RESID 118 (D): H 8.163 8.163 8.743 -0.580 RESID 119 (K): N 121.920 121.920 120.672 1.248 RESID 119 (K): HA 4.652 4.652 4.738 -0.086 RESID 119 (K): C 175.840 175.840 175.006 0.834 RESID 119 (K): CA 58.059 58.059 55.156 2.903 RESID 119 (K): CB 32.959 32.959 32.012 0.947 RESID 119 (K): H 8.935 8.935 8.520 0.415 RESID 120 (Q): N 116.152 116.152 121.961 -5.809 RESID 120 (Q): HA 5.746 5.746 5.140 0.606 RESID 120 (Q): C 174.440 174.440 175.611 -1.171 RESID 120 (Q): CA 53.930 53.930 53.932 -0.002 RESID 120 (Q): CB 34.366 34.366 29.677 4.689 RESID 120 (Q): H 9.537 9.537 8.424 1.113 RESID 121 (L): N 121.469 121.469 129.018 -7.549 RESID 121 (L): HA 5.266 5.266 4.251 1.015 RESID 121 (L): C 176.490 176.490 176.346 0.144 RESID 121 (L): CA 52.743 52.743 54.628 -1.885 RESID 121 (L): CB 45.256 45.256 41.393 3.863 RESID 121 (L): H 8.921 8.921 8.738 0.183 RESID 122 (T): N 120.027 120.027 122.049 -2.022 RESID 122 (T): HA 4.549 4.549 4.368 0.181 RESID 122 (T): C 173.350 173.350 173.672 -0.322 RESID 122 (T): CA 62.453 62.453 62.030 0.423 RESID 122 (T): CB 69.386 69.386 67.916 1.470 RESID 122 (T): H 8.981 8.981 8.680 0.301 RESID 123 (L): N 127.519 127.519 129.418 -1.899 RESID 123 (L): HA 5.304 5.304 4.683 0.621 RESID 123 (L): C 175.880 175.880 175.541 0.339 RESID 123 (L): CA 52.777 52.777 53.900 -1.123 RESID 123 (L): CB 41.165 41.165 42.084 -0.919 RESID 123 (L): H 9.465 9.465 8.783 0.682 RESID 124 (I): N 123.708 123.708 127.046 -3.338 RESID 124 (I): HA 4.986 4.986 4.438 0.548 RESID 124 (I): C 177.140 177.140 175.536 1.604 RESID 124 (I): CA 60.141 60.141 61.338 -1.197 RESID 124 (I): CB 42.304 42.304 37.779 4.525 RESID 124 (I): H 9.267 9.267 7.945 1.322 RESID 125 (T): N 116.782 116.782 124.924 -8.142 RESID 125 (T): HA 5.172 5.172 4.919 0.253 RESID 125 (T): C 174.550 174.550 174.016 0.534 RESID 125 (T): CA 59.877 59.877 61.127 -1.250 RESID 125 (T): CB 70.597 70.597 69.577 1.020 RESID 125 (T): H 8.831 8.831 9.127 -0.296 RESID 126 (C): N 120.923 120.923 127.210 -6.287 RESID 126 (C): HA 4.542 4.542 4.448 0.094 RESID 126 (C): C 172.560 172.560 173.897 -1.337 RESID 126 (C): CA 55.046 55.046 59.985 -4.939 RESID 126 (C): CB 41.712 41.712 25.099 16.613 RESID 126 (C): H 8.194 8.194 8.631 -0.437 RESID 127 (D): N 120.945 120.945 123.325 -2.380 RESID 127 (D): HA 5.332 5.332 5.209 0.123 RESID 127 (D): C 174.530 174.530 174.600 -0.070 RESID 127 (D): CA 52.913 52.913 52.360 0.553 RESID 127 (D): CB 45.333 45.333 44.832 0.501 RESID 127 (D): H 8.829 8.829 8.839 -0.010 RESID 128 (D): N 120.123 120.123 117.704 2.419 RESID 128 (D): HA 4.360 4.360 4.404 -0.044 RESID 128 (D): C 174.820 174.820 174.743 0.077 RESID 128 (D): CA 54.949 54.949 56.249 -1.300 RESID 128 (D): CB 39.459 39.459 41.432 -1.973 RESID 128 (D): H 9.271 9.271 8.716 0.555 RESID 129 (Y): N 123.570 123.570 113.817 9.753 RESID 129 (Y): HA 3.753 3.753 5.223 -1.470 RESID 129 (Y): C 175.320 175.320 173.665 1.655 RESID 129 (Y): CA 59.258 59.258 56.299 2.959 RESID 129 (Y): CB 36.106 36.106 40.161 -4.055 RESID 129 (Y): H 8.498 8.498 8.035 0.463 RESID 130 (N): N 128.701 128.701 122.228 6.473 RESID 130 (N): HA 4.491 4.491 4.798 -0.307 RESID 130 (N): C 174.820 174.820 176.437 -1.617 RESID 130 (N): CA 51.459 51.459 51.422 0.037 RESID 130 (N): CB 38.788 38.788 39.062 -0.275 RESID 130 (N): H 8.019 8.019 8.253 -0.234 RESID 131 (E): N 123.511 123.511 125.500 -1.989 RESID 131 (E): HA 3.685 3.685 4.180 -0.495 RESID 131 (E): C 177.710 177.710 177.468 0.242 RESID 131 (E): CA 58.127 58.127 58.882 -0.755 RESID 131 (E): CB 29.414 29.414 29.391 0.023 RESID 131 (E): H 8.694 8.694 8.678 0.016 RESID 132 (K): N 118.025 118.025 120.357 -2.332 RESID 132 (K): HA 4.129 4.129 4.155 -0.026 RESID 132 (K): C 178.440 178.440 178.152 0.288 RESID 132 (K): CA 58.172 58.172 58.605 -0.433 RESID 132 (K): CB 32.291 32.291 32.783 -0.492 RESID 132 (K): H 8.108 8.108 8.038 0.070 RESID 133 (T): N 106.535 106.535 108.575 -2.040 RESID 133 (T): HA 4.261 4.261 4.371 -0.110 RESID 133 (T): C 176.430 176.430 175.671 0.759 RESID 133 (T): CA 61.154 61.154 62.342 -1.188 RESID 133 (T): CB 69.668 69.668 70.796 -1.129 RESID 133 (T): H 7.139 7.139 7.659 -0.520 RESID 134 (G): N 111.728 111.728 110.891 0.837 RESID 134 (G): C 173.740 173.740 173.431 0.309 RESID 134 (G): CA 45.836 45.836 44.759 1.077 RESID 134 (G): H 8.343 8.343 8.254 0.089 RESID 135 (V): N 116.553 116.553 119.155 -2.602 RESID 135 (V): HA 4.249 4.249 4.130 0.119 RESID 135 (V): C 174.850 174.850 175.751 -0.901 RESID 135 (V): CA 60.267 60.267 60.234 0.033 RESID 135 (V): CB 35.118 35.118 33.239 1.879 RESID 135 (V): H 6.845 6.845 7.182 -0.337 RESID 136 (W): N 125.632 125.632 127.422 -1.790 RESID 136 (W): HA 4.437 4.437 5.114 -0.677 RESID 136 (W): C 175.910 175.910 176.808 -0.898 RESID 136 (W): CA 57.060 57.060 56.244 0.816 RESID 136 (W): CB 29.174 29.174 28.172 1.002 RESID 136 (W): H 8.546 8.546 8.667 -0.121 RESID 137 (E): N 123.199 123.199 124.186 -0.987 RESID 137 (E): HA 4.255 4.255 4.280 -0.025 RESID 137 (E): C 175.840 175.840 176.937 -1.097 RESID 137 (E): CA 58.699 58.699 57.325 1.374 RESID 137 (E): CB 30.366 30.366 30.045 0.321 RESID 137 (E): H 8.371 8.371 8.555 -0.184 RESID 138 (K): N 118.299 118.299 122.616 -4.317 RESID 138 (K): HA 4.910 4.910 4.460 0.450 RESID 138 (K): C 177.520 177.520 175.468 2.052 RESID 138 (K): CA 55.263 55.263 55.432 -0.169 RESID 138 (K): CB 35.856 35.856 32.642 3.214 RESID 138 (K): H 8.423 8.423 8.035 0.388 RESID 139 (R): N 123.393 123.393 127.506 -4.113 RESID 139 (R): HA 5.260 5.260 4.671 0.589 RESID 139 (R): C 175.220 175.220 175.768 -0.548 RESID 139 (R): CA 54.803 54.803 54.852 -0.049 RESID 139 (R): CB 35.882 35.882 29.652 6.230 RESID 139 (R): H 8.655 8.655 9.063 -0.408 RESID 140 (K): HA 4.929 4.929 4.411 0.518 RESID 140 (K): C 174.760 174.760 174.945 -0.185 RESID 140 (K): CA 55.507 55.507 56.871 -1.364 RESID 140 (K): CB 35.856 35.856 34.074 1.782 RESID 140 (K): H 8.420 8.420 8.647 -0.227 RESID 141 (I): N 118.091 118.091 126.308 -8.217 RESID 141 (I): HA 5.385 5.385 4.607 0.778 RESID 141 (I): C 173.910 173.910 174.406 -0.496 RESID 141 (I): CA 58.544 58.544 59.970 -1.426 RESID 141 (I): CB 40.349 40.349 39.381 0.968 RESID 141 (I): H 8.837 8.837 9.046 -0.209 RESID 142 (F): N 125.366 125.366 130.092 -4.726 RESID 142 (F): HA 4.901 4.901 5.179 -0.278 RESID 142 (F): C 174.680 174.680 173.064 1.616 RESID 142 (F): CA 55.861 55.861 54.763 1.098 RESID 142 (F): CB 39.423 39.423 41.186 -1.763 RESID 142 (F): H 9.389 9.389 9.076 0.313 RESID 143 (V): N 123.641 123.641 130.137 -6.496 RESID 143 (V): HA 4.904 4.904 4.932 -0.028 RESID 143 (V): C 174.780 174.780 174.169 0.611 RESID 143 (V): CA 61.262 61.262 59.928 1.334 RESID 143 (V): CB 33.464 33.464 33.281 0.183 RESID 143 (V): H 9.194 9.194 8.978 0.216 RESID 144 (A): N 131.115 131.115 130.090 1.025 RESID 144 (A): HA 5.314 5.314 5.213 0.101 RESID 144 (A): C 175.610 175.610 175.851 -0.241 RESID 144 (A): CA 49.848 49.848 49.682 0.166 RESID 144 (A): CB 22.243 22.243 21.554 0.689 RESID 144 (A): H 9.148 9.148 7.534 1.614 RESID 145 (T): N 118.525 118.525 116.681 1.844 RESID 145 (T): HA 4.980 4.980 5.090 -0.110 RESID 145 (T): C 174.760 174.760 174.033 0.727 RESID 145 (T): CA 62.232 62.232 59.543 2.689 RESID 145 (T): CB 70.337 70.337 70.765 -0.428 RESID 145 (T): H 8.705 8.705 8.449 0.256 RESID 146 (E): N 128.082 128.082 129.799 -1.717 RESID 146 (E): HA 4.148 4.148 4.186 -0.038 RESID 146 (E): C 175.630 175.630 176.229 -0.599 RESID 146 (E): CA 57.610 57.610 57.012 0.598 RESID 146 (E): CB 30.350 30.350 29.911 0.439 RESID 146 (E): H 9.217 9.217 8.330 0.887 RESID 147 (V): N 124.620 124.620 124.023 0.597 RESID 147 (V): HA 4.252 4.252 4.476 -0.224 RESID 147 (V): C 174.650 174.650 175.254 -0.604 RESID 147 (V): CA 61.006 61.006 60.123 0.883 RESID 147 (V): CB 33.785 33.785 34.224 -0.439 RESID 147 (V): H 8.184 8.184 8.452 -0.268 N HA C CA CB H RESID 3 (A): 4.901 -0.182 1.708 0.943 -0.909 0.822 RESID 4 (K): 1.876 -0.064 ----- -0.529 0.285 0.085 RESID 5 (P): ----- 0.098 -0.103 -0.277 0.421 ----- RESID 6 (Q): -3.272 0.030 0.100 -0.258 0.396 0.175 RESID 7 (I): 0.665 -0.025 ----- 0.233 1.387 0.140 RESID 8 (P): ----- -0.516 0.951 2.903 -0.674 ----- RESID 9 (K): 2.018 -0.075 1.039 -0.259 -0.458 -0.042 RESID 10 (D): -2.314 -0.181 -0.038 -0.827 -0.182 -0.528 RESID 11 (K): 6.240 -0.705 -0.347 0.961 -1.073 0.022 RESID 12 (S): -1.256 -0.174 0.277 0.908 1.501 0.741 RESID 13 (K): 1.549 -0.079 -0.769 -0.702 -0.651 -0.123 RESID 14 (V): -4.344 -1.052 0.999 2.460 1.269 -0.944 RESID 15 (A): -2.065 0.044 0.035 -1.075 1.634 0.832 RESID 16 (G): 1.253 ----- -1.355 0.362 ----- 0.037 RESID 17 (Y): -3.579 0.412 0.098 -0.309 1.664 -0.172 RESID 18 (I): -2.964 0.170 -1.253 -2.026 1.473 1.020 RESID 19 (E): -1.653 0.061 0.456 -0.741 0.361 0.184 RESID 20 (I): -3.988 0.080 ----- 0.240 0.651 -0.340 RESID 21 (P): ----- 0.265 1.675 0.703 0.166 ----- RESID 22 (D): -1.597 -0.024 -0.621 0.156 -0.179 1.072 RESID 23 (A): -0.895 0.140 -0.387 -0.746 2.144 0.132 RESID 24 (D): 2.212 0.063 -0.936 0.363 -0.158 0.488 RESID 25 (I): -3.874 0.689 1.369 -0.781 3.371 -0.449 RESID 26 (K): 5.364 -0.029 -0.100 1.402 0.149 1.192 RESID 27 (E): 0.765 0.307 ----- -0.699 1.077 0.728 RESID 28 (P): ----- 0.488 -0.976 -0.549 1.130 ----- RESID 29 (V): -2.848 0.040 -0.381 -1.419 2.317 -0.382 RESID 30 (Y): -0.052 -0.534 ----- 1.946 -1.681 0.150 RESID 31 (P): ----- -0.491 -2.043 0.926 0.445 ----- RESID 32 (G): -1.991 ----- 0.989 0.140 ----- 0.228 RESID 33 (P): ----- -0.493 -0.688 -0.818 2.589 ----- RESID 34 (A): 0.491 0.063 -0.598 -1.310 -0.342 -1.043 RESID 35 (T): -2.403 -0.052 ----- 0.786 -1.189 0.027 RESID 36 (P): ----- 0.029 -0.272 0.595 -0.206 ----- RESID 37 (E): -0.903 -0.029 0.002 0.588 0.286 -0.346 RESID 38 (Q): 3.104 0.392 0.255 -0.259 0.519 0.389 RESID 39 (L): -1.751 0.427 0.622 -0.538 0.049 -0.070 RESID 40 (N): -1.588 -0.164 1.047 -0.649 -0.357 -0.405 RESID 41 (R): 4.212 -0.330 0.522 1.513 -2.011 0.268 RESID 42 (G): 0.536 ----- -1.129 0.596 ----- 0.298 RESID 43 (V): -4.543 -0.798 0.942 1.461 -4.049 0.419 RESID 44 (S): -1.864 0.184 -0.313 1.997 2.556 0.165 RESID 45 (F): -0.229 0.289 0.357 0.478 -1.802 -0.166 RESID 46 (A): 1.495 -0.760 2.646 3.510 -2.335 -1.479 RESID 47 (E): -3.212 -0.013 1.239 0.117 1.019 0.962 RESID 48 (E): 4.286 -0.748 -0.537 1.474 -0.096 0.549 RESID 49 (N): -3.737 0.163 -0.384 -1.130 -2.489 -0.176 RESID 50 (E): 0.324 0.155 -1.435 -1.637 0.265 -1.625 RESID 51 (S): -0.139 0.144 -0.345 -1.269 0.725 1.452 RESID 52 (L): -0.101 0.026 0.342 -0.959 -1.834 0.182 RESID 53 (D): 4.274 0.123 0.789 0.222 0.865 0.067 RESID 54 (D): 3.916 -0.500 0.539 2.419 -2.044 -0.126 RESID 55 (Q): 2.440 -0.419 -1.289 2.468 -3.785 ----- RESID 56 (N): -3.651 0.373 0.728 -1.622 -0.453 1.326 RESID 57 (I): 7.839 -0.103 -0.691 1.691 1.293 0.067 RESID 58 (S): -0.638 0.981 1.219 0.517 1.611 -1.283 RESID 59 (I): 5.064 0.153 -2.866 0.438 4.107 1.805 RESID 60 (A): -0.212 0.951 -2.363 -1.009 3.299 0.299 RESID 61 (G): -9.372 ----- -0.628 0.586 ----- -0.621 RESID 62 (H): 1.185 -0.134 1.213 2.390 -0.530 0.938 RESID 63 (T): 10.731 0.291 -0.404 -2.857 -1.239 ----- RESID 64 (F): -2.371 0.339 -0.040 -1.920 0.648 0.281 RESID 65 (I): 1.502 -0.209 0.622 0.487 0.059 0.465 RESID 66 (D): -2.985 -0.104 0.159 0.548 0.003 0.135 RESID 67 (R): -2.268 0.735 -2.546 -2.596 3.749 -0.883 RESID 68 (P): ----- -0.037 -0.293 -0.635 0.479 ----- RESID 69 (N): 0.582 0.244 -0.397 -0.532 1.607 -0.425 RESID 70 (Y): 1.565 0.117 0.721 -1.882 -0.237 0.426 RESID 71 (Q): 10.000 -1.297 -2.137 4.964 -4.706 1.749 RESID 72 (F): 3.088 0.689 -1.219 -8.179 -0.319 -0.465 RESID 73 (T): 5.431 0.090 0.288 2.320 1.151 0.648 RESID 74 (N): -2.562 0.260 0.296 0.330 1.532 1.644 RESID 75 (L): 1.859 -0.538 -2.146 0.875 -0.138 0.327 RESID 76 (K): -6.781 0.199 -1.480 -0.975 -0.191 -0.257 RESID 77 (A): 2.766 -0.041 1.659 1.115 0.368 0.050 RESID 78 (A): 0.929 -0.382 -1.054 0.781 -1.925 0.680 RESID 79 (K): -1.168 -0.136 -1.264 -0.029 0.931 -0.118 RESID 80 (K): 1.970 -0.900 0.465 2.182 -0.921 0.007 RESID 81 (G): 9.166 ----- 0.796 0.571 ----- 1.340 RESID 82 (S): 1.300 -0.262 0.278 3.478 -0.696 1.036 RESID 83 (M): -4.823 0.928 1.106 -1.168 -0.320 -0.363 RESID 84 (V): -6.820 0.317 -1.190 -0.653 3.748 -0.318 RESID 85 (Y): -4.659 0.645 -0.085 -1.374 0.867 0.125 RESID 86 (F): -0.751 0.920 -0.387 -1.968 2.314 0.069 RESID 87 (K): 0.857 0.242 -0.604 0.564 1.501 0.210 RESID 88 (V): -0.179 0.158 -0.766 -1.164 3.563 -0.354 RESID 89 (G): -1.935 ----- 0.645 1.415 ----- 0.183 RESID 90 (N): 10.444 0.445 0.321 -1.349 0.119 0.769 RESID 91 (E): 0.118 0.351 0.104 -0.981 2.511 0.756 RESID 92 (T): -1.631 -0.195 -0.064 1.025 0.565 0.208 RESID 93 (R): 1.120 -0.043 -0.657 1.406 1.382 0.447 RESID 94 (K): -1.819 0.127 -0.806 -0.549 1.978 -0.219 RESID 95 (Y): -4.198 -0.279 -1.449 -1.422 1.882 -0.234 RESID 96 (K): -1.552 0.213 0.102 0.226 1.390 0.077 RESID 97 (M): -2.141 -0.388 -0.121 1.149 2.315 0.283 RESID 98 (T): 5.801 0.301 -1.658 -1.050 1.527 1.600 RESID 99 (S): -3.127 -0.168 ----- 0.315 -0.429 -0.262 RESID 100 (I): -0.348 0.206 0.583 0.042 1.962 -0.755 RESID 101 (R): -2.912 -0.154 -0.510 1.494 -0.910 0.143 RESID 102 (D): 1.286 0.354 0.897 1.114 -1.001 -0.059 RESID 103 (V): 6.526 0.057 ----- 0.923 -0.030 1.007 RESID 105 (P): ----- -0.135 ----- 0.195 2.495 ----- RESID 106 (T): -16.379 0.093 0.393 -4.032 -0.642 -1.779 RESID 107 (D): 8.125 0.122 1.117 1.094 -4.737 -0.318 RESID 108 (V): -1.961 -0.429 1.811 0.051 -0.648 -0.127 RESID 109 (E): ----- -0.177 -0.984 1.139 -1.340 0.937 RESID 110 (V): 2.489 -0.067 1.258 0.972 0.050 -0.009 RESID 111 (L): -3.701 -0.007 0.847 -0.416 0.897 ----- RESID 112 (D): -2.621 0.051 1.647 1.708 -0.412 -0.609 RESID 113 (E): -0.914 0.265 1.332 -0.431 1.547 0.298 RESID 114 (Q): 4.899 0.028 0.306 -1.278 -1.484 0.370 RESID 115 (K): 1.699 -0.633 ----- 1.593 -0.464 -0.202 RESID 116 (G): 1.526 ----- 0.408 0.847 ----- 0.347 RESID 117 (K): -0.156 -0.093 -0.946 0.484 0.729 -1.343 RESID 118 (D): -2.577 0.079 -0.351 -1.793 0.062 -0.580 RESID 119 (K): 1.248 -0.086 0.834 2.903 0.947 0.415 RESID 120 (Q): -5.809 0.606 -1.171 -0.002 4.689 1.113 RESID 121 (L): -7.549 1.015 0.144 -1.885 3.863 0.183 RESID 122 (T): -2.022 0.181 -0.322 0.423 1.470 0.301 RESID 123 (L): -1.899 0.621 0.339 -1.123 -0.919 0.682 RESID 124 (I): -3.338 0.548 1.604 -1.197 4.525 1.322 RESID 125 (T): -8.142 0.253 0.534 -1.250 1.020 -0.296 RESID 126 (C): -6.287 0.094 -1.337 -4.939 16.613 -0.437 RESID 127 (D): -2.380 0.123 -0.070 0.553 0.501 -0.010 RESID 128 (D): 2.419 -0.044 0.077 -1.300 -1.973 0.555 RESID 129 (Y): 9.753 -1.470 1.655 2.959 -4.055 0.463 RESID 130 (N): 6.473 -0.307 -1.617 0.037 -0.275 -0.234 RESID 131 (E): -1.989 -0.495 0.242 -0.755 0.023 0.016 RESID 132 (K): -2.332 -0.026 0.288 -0.433 -0.492 0.070 RESID 133 (T): -2.040 -0.110 0.759 -1.188 -1.129 -0.520 RESID 134 (G): 0.837 ----- 0.309 1.077 ----- 0.089 RESID 135 (V): -2.602 0.119 -0.901 0.033 1.879 -0.337 RESID 136 (W): -1.790 -0.677 -0.898 0.816 1.002 -0.121 RESID 137 (E): -0.987 -0.025 -1.097 1.374 0.321 -0.184 RESID 138 (K): -4.317 0.450 2.052 -0.169 3.214 0.388 RESID 139 (R): -4.113 0.589 -0.548 -0.049 6.230 -0.408 RESID 140 (K): ----- 0.518 -0.185 -1.364 1.782 -0.227 RESID 141 (I): -8.217 0.778 -0.496 -1.426 0.968 -0.209 RESID 142 (F): -4.726 -0.278 1.616 1.098 -1.763 0.313 RESID 143 (V): -6.496 -0.028 0.611 1.334 0.183 0.216 RESID 144 (A): 1.025 0.101 -0.241 0.166 0.689 1.614 RESID 145 (T): 1.844 -0.110 0.727 2.689 -0.428 0.256 RESID 146 (E): -1.717 -0.038 -0.599 0.598 0.439 0.887 RESID 147 (V): 0.597 -0.224 -0.604 0.883 -0.439 -0.268 DATA CS_STAT_INFO N RMS: 4.154 ppm Count: 133 Average Difference: 0.354 +/- 4.155 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 153 Average Difference: -0.001 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 135 Average Difference: 0.029 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 145 Average Difference: -0.073 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 2.315 ppm Count: 137 Average Difference: -0.538 +/- 2.260 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 132 Average Difference: -0.148 +/- 0.662 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.874 -0.506 RESID 2 (Q): C 175.240 175.240 174.639 0.601 RESID 2 (Q): CA 55.688 55.688 55.857 -0.169 RESID 2 (Q): CB 29.642 29.642 29.041 0.601 RESID 3 (A): N 126.679 126.679 126.261 0.418 RESID 3 (A): HA 4.311 4.311 4.524 -0.213 RESID 3 (A): C 177.330 177.330 175.932 1.398 RESID 3 (A): CA 52.309 52.309 51.678 0.631 RESID 3 (A): CB 19.368 19.368 20.758 -1.389 RESID 3 (A): H 8.499 8.499 8.226 0.273 RESID 4 (K): N 122.322 122.322 121.012 1.310 RESID 4 (K): HA 4.563 4.563 4.520 0.043 RESID 4 (K): CA 54.090 54.090 54.624 -0.534 RESID 4 (K): CB 32.376 32.376 32.560 -0.184 RESID 4 (K): H 8.319 8.319 8.215 0.104 RESID 5 (P): HA 4.440 4.440 4.295 0.145 RESID 5 (P): C 175.750 175.750 175.628 0.122 RESID 5 (P): CA 63.027 63.027 63.839 -0.812 RESID 5 (P): CB 32.097 32.097 31.495 0.602 RESID 6 (Q): N 118.538 118.538 119.418 -0.880 RESID 6 (Q): HA 4.575 4.575 4.587 -0.012 RESID 6 (Q): C 175.530 175.530 173.704 1.826 RESID 6 (Q): CA 54.046 54.046 54.053 -0.007 RESID 6 (Q): CB 32.079 32.079 32.107 -0.028 RESID 6 (Q): H 8.300 8.300 7.970 0.330 RESID 7 (I): N 125.023 125.023 121.872 3.151 RESID 7 (I): HA 4.251 4.251 4.634 -0.383 RESID 7 (I): CA 60.105 60.105 59.062 1.044 RESID 7 (I): CB 38.994 38.994 38.657 0.337 RESID 7 (I): H 8.583 8.583 8.849 -0.266 RESID 8 (P): HA 4.259 4.259 4.686 -0.427 RESID 8 (P): C 176.970 176.970 175.998 0.972 RESID 8 (P): CA 64.933 64.933 61.989 2.944 RESID 8 (P): CB 32.197 32.197 32.895 -0.698 RESID 9 (K): N 119.660 119.660 116.974 2.686 RESID 9 (K): HA 4.270 4.270 4.421 -0.151 RESID 9 (K): C 177.250 177.250 175.740 1.510 RESID 9 (K): CA 56.435 56.435 56.541 -0.106 RESID 9 (K): CB 32.530 32.530 32.776 -0.246 RESID 9 (K): H 8.225 8.225 8.383 -0.158 RESID 10 (D): N 118.815 118.815 121.127 -2.312 RESID 10 (D): HA 4.604 4.604 4.740 -0.136 RESID 10 (D): C 176.650 176.650 176.812 -0.162 RESID 10 (D): CA 53.190 53.190 54.469 -1.279 RESID 10 (D): CB 41.349 41.349 42.094 -0.745 RESID 10 (D): H 7.431 7.431 8.281 -0.850 RESID 11 (K): N 124.165 124.165 120.011 4.154 RESID 11 (K): HA 3.907 3.907 4.414 -0.507 RESID 11 (K): C 175.770 175.770 176.632 -0.862 RESID 11 (K): CA 58.103 58.103 57.121 0.982 RESID 11 (K): CB 31.758 31.758 32.616 -0.858 RESID 11 (K): H 8.493 8.493 8.442 0.051 RESID 12 (S): N 111.394 111.394 112.870 -1.476 RESID 12 (S): HA 4.303 4.303 4.466 -0.163 RESID 12 (S): C 174.080 174.080 173.774 0.306 RESID 12 (S): CA 58.527 58.527 57.281 1.246 RESID 12 (S): CB 64.762 64.762 63.067 1.695 RESID 12 (S): H 8.678 8.678 7.872 0.806 RESID 13 (K): N 124.407 124.407 123.083 1.324 RESID 13 (K): HA 4.517 4.517 4.471 0.046 RESID 13 (K): C 174.050 174.050 175.043 -0.993 RESID 13 (K): CA 54.713 54.713 55.122 -0.409 RESID 13 (K): CB 33.820 33.820 33.670 0.150 RESID 13 (K): H 7.620 7.620 7.568 0.052 RESID 14 (V): N 119.792 119.792 123.461 -3.669 RESID 14 (V): HA 2.900 2.900 4.028 -1.128 RESID 14 (V): C 176.720 176.720 175.967 0.753 RESID 14 (V): CA 63.991 63.991 61.728 2.263 RESID 14 (V): CB 32.697 32.697 30.706 1.991 RESID 14 (V): H 7.821 7.821 8.680 -0.859 RESID 15 (A): N 128.347 128.347 129.883 -1.536 RESID 15 (A): HA 4.401 4.401 4.335 0.066 RESID 15 (A): C 176.960 176.960 176.917 0.043 RESID 15 (A): CA 52.340 52.340 53.169 -0.828 RESID 15 (A): CB 21.979 21.979 20.123 1.856 RESID 15 (A): H 9.307 9.307 8.495 0.812 RESID 16 (G): N 104.404 104.404 102.813 1.591 RESID 16 (G): C 170.170 170.170 171.551 -1.381 RESID 16 (G): CA 45.522 45.522 45.166 0.356 RESID 16 (G): H 7.405 7.405 7.169 0.236 RESID 17 (Y): N 117.528 117.528 119.993 -2.465 RESID 17 (Y): HA 5.285 5.285 4.958 0.327 RESID 17 (Y): C 174.370 174.370 174.528 -0.158 RESID 17 (Y): CA 57.439 57.439 57.667 -0.228 RESID 17 (Y): CB 42.924 42.924 40.834 2.090 RESID 17 (Y): H 8.917 8.917 9.014 -0.097 RESID 18 (I): N 123.131 123.131 126.741 -3.610 RESID 18 (I): HA 5.575 5.575 4.990 0.585 RESID 18 (I): C 172.860 172.860 174.105 -1.245 RESID 18 (I): CA 57.480 57.480 59.611 -2.131 RESID 18 (I): CB 42.581 42.581 39.828 2.753 RESID 18 (I): H 9.468 9.468 8.636 0.832 RESID 19 (E): N 126.401 126.401 129.884 -3.483 RESID 19 (E): HA 5.481 5.481 5.157 0.324 RESID 19 (E): C 175.910 175.910 175.389 0.521 RESID 19 (E): CA 54.340 54.340 54.742 -0.403 RESID 19 (E): CB 33.870 33.870 32.267 1.603 RESID 19 (E): H 9.336 9.336 9.364 -0.028 RESID 20 (I): N 121.571 121.571 125.584 -4.013 RESID 20 (I): HA 4.995 4.995 4.927 0.068 RESID 20 (I): CA 58.423 58.423 58.216 0.207 RESID 20 (I): CB 39.658 39.658 39.117 0.541 RESID 20 (I): H 8.791 8.791 8.959 -0.168 RESID 21 (P): HA 4.597 4.597 4.305 0.292 RESID 21 (P): C 180.260 180.260 178.611 1.649 RESID 21 (P): CA 66.040 66.040 65.600 0.440 RESID 21 (P): CB 32.103 32.103 31.817 0.286 RESID 22 (D): N 118.233 118.233 118.276 -0.043 RESID 22 (D): HA 4.430 4.430 4.430 -0.000 RESID 22 (D): C 175.920 175.920 176.194 -0.274 RESID 22 (D): CA 56.904 56.904 56.881 0.023 RESID 22 (D): CB 40.129 40.129 40.643 -0.514 RESID 22 (D): H 9.847 9.847 8.807 1.040 RESID 23 (A): N 117.465 117.465 117.890 -0.425 RESID 23 (A): HA 4.514 4.514 4.411 0.103 RESID 23 (A): C 175.850 175.850 176.079 -0.229 RESID 23 (A): CA 50.045 50.045 50.632 -0.587 RESID 23 (A): CB 21.971 21.971 19.888 2.083 RESID 23 (A): H 7.499 7.499 7.460 0.039 RESID 24 (D): N 119.319 119.319 118.244 1.075 RESID 24 (D): HA 4.317 4.317 4.266 0.051 RESID 24 (D): C 174.610 174.610 175.272 -0.662 RESID 24 (D): CA 55.609 55.609 55.182 0.427 RESID 24 (D): CB 39.919 39.919 39.806 0.113 RESID 24 (D): H 8.103 8.103 7.780 0.323 RESID 25 (I): N 116.375 116.375 118.482 -2.107 RESID 25 (I): HA 4.414 4.414 3.999 0.415 RESID 25 (I): C 176.540 176.540 174.347 2.193 RESID 25 (I): CA 60.980 60.980 61.062 -0.082 RESID 25 (I): CB 40.753 40.753 39.385 1.368 RESID 25 (I): H 7.081 7.081 8.083 -1.002 RESID 26 (K): N 133.878 133.878 129.086 4.792 RESID 26 (K): HA 5.072 5.072 4.840 0.232 RESID 26 (K): C 175.010 175.010 174.529 0.481 RESID 26 (K): CA 56.936 56.936 55.772 1.164 RESID 26 (K): CB 33.730 33.730 33.369 0.361 RESID 26 (K): H 9.440 9.440 8.449 0.991 RESID 27 (E): N 123.836 123.836 123.150 0.686 RESID 27 (E): HA 5.242 5.242 4.502 0.740 RESID 27 (E): CA 52.440 52.440 52.699 -0.259 RESID 27 (E): CB 34.397 34.397 30.774 3.623 RESID 27 (E): H 8.941 8.941 8.199 0.742 RESID 28 (P): HA 4.269 4.269 4.176 0.093 RESID 28 (P): C 174.590 174.590 175.752 -1.162 RESID 28 (P): CA 61.601 61.601 62.294 -0.693 RESID 28 (P): CB 32.693 32.693 31.847 0.846 RESID 29 (V): N 120.301 120.301 123.393 -3.092 RESID 29 (V): HA 4.224 4.224 4.035 0.189 RESID 29 (V): C 174.930 174.930 174.987 -0.057 RESID 29 (V): CA 60.019 60.019 61.693 -1.674 RESID 29 (V): CB 33.542 33.542 32.283 1.258 RESID 29 (V): H 8.235 8.235 8.628 -0.393 RESID 30 (Y): N 127.543 127.543 126.814 0.729 RESID 30 (Y): HA 4.657 4.657 5.440 -0.783 RESID 30 (Y): CA 57.678 57.678 55.348 2.330 RESID 30 (Y): CB 38.442 38.442 39.896 -1.454 RESID 30 (Y): H 9.292 9.292 8.691 0.601 RESID 31 (P): HA 4.501 4.501 5.000 -0.499 RESID 31 (P): C 174.470 174.470 176.116 -1.646 RESID 31 (P): CA 63.901 63.901 62.560 1.341 RESID 31 (P): CB 33.651 33.651 32.695 0.956 RESID 32 (G): N 106.993 106.993 108.591 -1.598 RESID 32 (G): C 172.720 172.720 171.656 1.064 RESID 32 (G): CA 44.575 44.575 44.483 0.092 RESID 32 (G): H 8.701 8.701 8.248 0.453 RESID 33 (P): HA 4.037 4.037 4.492 -0.455 RESID 33 (P): C 176.030 176.030 176.423 -0.393 RESID 33 (P): CA 61.581 61.581 62.676 -1.095 RESID 33 (P): CB 35.019 35.019 32.586 2.433 RESID 34 (A): N 123.690 123.690 124.605 -0.915 RESID 34 (A): HA 4.280 4.280 4.180 0.100 RESID 34 (A): C 176.520 176.520 176.884 -0.364 RESID 34 (A): CA 51.693 51.693 53.089 -1.396 RESID 34 (A): CB 17.899 17.899 18.530 -0.631 RESID 34 (A): H 7.422 7.422 8.163 -0.741 RESID 35 (T): N 113.816 113.816 115.667 -1.851 RESID 35 (T): HA 4.673 4.673 4.734 -0.061 RESID 35 (T): CA 59.592 59.592 58.381 1.211 RESID 35 (T): CB 68.387 68.387 69.687 -1.300 RESID 35 (T): H 7.732 7.732 7.632 0.100 RESID 36 (P): HA 4.219 4.219 4.206 0.013 RESID 36 (P): C 178.690 178.690 177.922 0.768 RESID 36 (P): CA 66.303 66.303 65.447 0.856 RESID 36 (P): CB 31.644 31.644 31.922 -0.278 RESID 37 (E): N 114.969 114.969 115.558 -0.589 RESID 37 (E): HA 3.994 3.994 4.200 -0.206 RESID 37 (E): C 178.900 178.900 176.591 2.309 RESID 37 (E): CA 59.839 59.839 57.274 2.565 RESID 37 (E): CB 29.269 29.269 28.587 0.682 RESID 37 (E): H 8.375 8.375 8.518 -0.143 RESID 38 (Q): N 122.421 122.421 118.234 4.187 RESID 38 (Q): HA 4.414 4.414 4.230 0.184 RESID 38 (Q): C 178.920 178.920 177.679 1.241 RESID 38 (Q): CA 57.879 57.879 57.077 0.802 RESID 38 (Q): CB 29.175 29.175 30.471 -1.296 RESID 38 (Q): H 7.766 7.766 7.592 0.174 RESID 39 (L): N 117.740 117.740 120.690 -2.950 RESID 39 (L): HA 4.669 4.669 4.259 0.410 RESID 39 (L): C 178.720 178.720 177.243 1.477 RESID 39 (L): CA 56.031 56.031 56.352 -0.321 RESID 39 (L): CB 41.341 41.341 41.469 -0.128 RESID 39 (L): H 8.370 8.370 8.558 -0.188 RESID 40 (N): N 115.479 115.479 116.452 -0.973 RESID 40 (N): HA 4.626 4.626 4.253 0.373 RESID 40 (N): C 177.680 177.680 176.274 1.406 RESID 40 (N): CA 54.958 54.958 55.328 -0.370 RESID 40 (N): CB 38.560 38.560 38.520 0.040 RESID 40 (N): H 7.433 7.433 7.684 -0.251 RESID 41 (R): N 121.156 121.156 117.193 3.963 RESID 41 (R): HA 3.960 3.960 4.373 -0.413 RESID 41 (R): C 176.820 176.820 176.391 0.429 RESID 41 (R): CA 58.090 58.090 56.589 1.501 RESID 41 (R): CB 29.361 29.361 31.551 -2.190 RESID 41 (R): H 7.729 7.729 7.386 0.343 RESID 42 (G): N 105.805 105.805 105.155 0.650 RESID 42 (G): C 171.230 171.230 172.195 -0.965 RESID 42 (G): CA 46.084 46.084 45.528 0.556 RESID 42 (G): H 7.796 7.796 7.450 0.346 RESID 43 (V): N 117.074 117.074 121.892 -4.818 RESID 43 (V): HA 3.742 3.742 4.733 -0.991 RESID 43 (V): C 175.310 175.310 174.275 1.035 RESID 43 (V): CA 63.294 63.294 61.108 2.186 RESID 43 (V): CB 29.968 29.968 34.383 -4.415 RESID 43 (V): H 8.417 8.417 8.034 0.383 RESID 44 (S): N 117.433 117.433 121.315 -3.882 RESID 44 (S): HA 5.469 5.469 5.191 0.278 RESID 44 (S): C 173.830 173.830 173.552 0.278 RESID 44 (S): CA 57.576 57.576 55.865 1.711 RESID 44 (S): CB 68.363 68.363 65.191 3.172 RESID 44 (S): H 8.076 8.076 8.367 -0.291 RESID 45 (F): N 120.559 120.559 118.826 1.733 RESID 45 (F): HA 4.844 4.844 5.084 -0.240 RESID 45 (F): C 175.380 175.380 175.925 -0.545 RESID 45 (F): CA 59.256 59.256 58.040 1.216 RESID 45 (F): CB 38.173 38.173 40.086 -1.913 RESID 45 (F): H 7.763 7.763 7.814 -0.051 RESID 46 (A): N 120.994 120.994 120.949 0.045 RESID 46 (A): HA 3.851 3.851 4.576 -0.725 RESID 46 (A): C 179.960 179.960 177.913 2.047 RESID 46 (A): CA 55.518 55.518 52.464 3.054 RESID 46 (A): CB 18.536 18.536 20.701 -2.165 RESID 46 (A): H 7.802 7.802 8.784 -0.982 RESID 47 (E): N 115.261 115.261 119.439 -4.178 RESID 47 (E): HA 4.641 4.641 4.506 0.135 RESID 47 (E): C 176.610 176.610 176.854 -0.244 RESID 47 (E): CA 54.572 54.572 55.134 -0.562 RESID 47 (E): CB 33.717 33.717 30.508 3.209 RESID 47 (E): H 9.045 9.045 8.769 0.276 RESID 48 (E): N 122.843 122.843 119.833 3.010 RESID 48 (E): HA 3.605 3.605 4.376 -0.771 RESID 48 (E): C 176.260 176.260 176.347 -0.087 RESID 48 (E): CA 58.659 58.659 56.516 2.143 RESID 48 (E): CB 30.345 30.345 29.997 0.348 RESID 48 (E): H 9.220 9.220 8.526 0.694 RESID 49 (N): N 114.278 114.278 117.801 -3.523 RESID 49 (N): HA 4.813 4.813 4.734 0.079 RESID 49 (N): C 174.530 174.530 173.888 0.642 RESID 49 (N): CA 52.322 52.322 52.582 -0.260 RESID 49 (N): CB 37.179 37.179 38.905 -1.726 RESID 49 (N): H 8.288 8.288 7.918 0.370 RESID 50 (E): N 120.295 120.295 120.115 0.180 RESID 50 (E): HA 4.248 4.248 4.057 0.191 RESID 50 (E): C 173.650 173.650 175.378 -1.728 RESID 50 (E): CA 55.656 55.656 57.147 -1.491 RESID 50 (E): CB 29.497 29.497 29.052 0.445 RESID 50 (E): H 6.604 6.604 7.919 -1.315 RESID 51 (S): N 120.204 120.204 119.814 0.390 RESID 51 (S): HA 4.711 4.711 4.705 0.006 RESID 51 (S): C 174.920 174.920 174.866 0.054 RESID 51 (S): CA 55.810 55.810 57.177 -1.367 RESID 51 (S): CB 65.607 65.607 65.166 0.441 RESID 51 (S): H 9.595 9.595 8.323 1.272 RESID 52 (L): N 123.411 123.411 123.303 0.108 RESID 52 (L): HA 4.295 4.295 4.206 0.089 RESID 52 (L): C 177.180 177.180 176.679 0.501 RESID 52 (L): CA 55.921 55.921 57.011 -1.090 RESID 52 (L): CB 40.169 40.169 41.208 -1.039 RESID 52 (L): H 8.778 8.778 8.587 0.191 RESID 53 (D): N 118.958 118.958 116.322 2.636 RESID 53 (D): HA 4.867 4.867 4.528 0.339 RESID 53 (D): C 176.010 176.010 177.000 -0.990 RESID 53 (D): CA 54.281 54.281 55.502 -1.221 RESID 53 (D): CB 41.950 41.950 40.369 1.581 RESID 53 (D): H 8.261 8.261 8.463 -0.202 RESID 54 (D): N 122.643 122.643 120.429 2.214 RESID 54 (D): HA 4.392 4.392 4.529 -0.137 RESID 54 (D): C 176.670 176.670 176.827 -0.157 RESID 54 (D): CA 55.256 55.256 55.815 -0.559 RESID 54 (D): CB 40.519 40.519 42.210 -1.691 RESID 54 (D): H 7.326 7.326 7.661 -0.335 RESID 55 (Q): N 119.949 119.949 115.869 4.080 RESID 55 (Q): HA 3.992 3.992 4.274 -0.282 RESID 55 (Q): C 175.280 175.280 174.024 1.256 RESID 55 (Q): CA 59.550 59.550 56.992 2.558 RESID 55 (Q): CB 26.428 26.428 30.086 -3.658 RESID 56 (N): N 115.264 115.264 117.541 -2.277 RESID 56 (N): HA 5.094 5.094 5.288 -0.194 RESID 56 (N): C 175.060 175.060 173.937 1.123 RESID 56 (N): CA 51.118 51.118 52.284 -1.166 RESID 56 (N): CB 38.460 38.460 41.809 -3.349 RESID 56 (N): H 9.272 9.272 8.291 0.981 RESID 57 (I): N 132.871 132.871 119.883 12.988 RESID 57 (I): HA 4.276 4.276 4.740 -0.464 RESID 57 (I): C 174.360 174.360 174.405 -0.045 RESID 57 (I): CA 61.017 61.017 59.069 1.948 RESID 57 (I): CB 38.941 38.941 41.993 -3.052 RESID 57 (I): H 8.140 8.140 8.160 -0.020 RESID 58 (S): N 123.550 123.550 122.694 0.856 RESID 58 (S): HA 5.809 5.809 5.010 0.799 RESID 58 (S): C 174.820 174.820 173.519 1.301 RESID 58 (S): CA 57.523 57.523 57.784 -0.261 RESID 58 (S): CB 64.172 64.172 64.051 0.121 RESID 58 (S): H 8.370 8.370 9.432 -1.062 RESID 59 (I): N 127.136 127.136 124.052 3.084 RESID 59 (I): HA 4.257 4.257 4.772 -0.515 RESID 59 (I): C 172.420 172.420 174.187 -1.767 RESID 59 (I): CA 61.282 61.282 59.641 1.641 RESID 59 (I): CB 42.311 42.311 40.086 2.225 RESID 59 (I): H 9.283 9.283 8.973 0.310 RESID 60 (A): N 129.776 129.776 129.693 0.083 RESID 60 (A): HA 5.626 5.626 5.451 0.175 RESID 60 (A): C 174.470 174.470 176.621 -2.151 RESID 60 (A): CA 49.721 49.721 49.831 -0.110 RESID 60 (A): CB 22.858 22.858 21.432 1.426 RESID 60 (A): H 9.194 9.194 9.276 -0.082 RESID 61 (G): N 102.548 102.548 112.145 -9.597 RESID 61 (G): C 171.770 171.770 173.139 -1.369 RESID 61 (G): CA 44.378 44.378 44.078 0.300 RESID 61 (G): H 7.993 7.993 8.385 -0.392 RESID 62 (H): N 119.886 119.886 121.950 -2.064 RESID 62 (H): HA 4.648 4.648 4.512 0.136 RESID 62 (H): C 175.030 175.030 174.792 0.238 RESID 62 (H): CA 56.512 56.512 54.873 1.639 RESID 62 (H): CB 32.223 32.223 30.604 1.619 RESID 62 (H): H 9.169 9.169 8.562 0.607 RESID 63 (T): N 125.520 125.520 114.753 10.767 RESID 63 (T): HA 4.789 4.789 4.231 0.558 RESID 63 (T): C 172.790 172.790 175.698 -2.908 RESID 63 (T): CA 58.820 58.820 63.570 -4.750 RESID 63 (T): CB 68.221 68.221 69.184 -0.963 RESID 64 (F): N 125.400 125.400 120.011 5.389 RESID 64 (F): HA 5.107 5.107 4.512 0.595 RESID 64 (F): C 175.960 175.960 175.353 0.607 RESID 64 (F): CA 55.653 55.653 56.464 -0.811 RESID 64 (F): CB 42.154 42.154 37.043 5.111 RESID 64 (F): H 8.787 8.787 8.737 0.050 RESID 65 (I): N 121.692 121.692 120.008 1.684 RESID 65 (I): HA 3.997 3.997 3.733 0.264 RESID 65 (I): C 176.130 176.130 175.807 0.323 RESID 65 (I): CA 63.293 63.293 63.159 0.134 RESID 65 (I): CB 38.464 38.464 38.144 0.320 RESID 65 (I): H 8.731 8.731 7.414 1.317 RESID 66 (D): N 117.254 117.254 119.779 -2.525 RESID 66 (D): HA 4.610 4.610 4.752 -0.142 RESID 66 (D): C 175.730 175.730 174.859 0.871 RESID 66 (D): CA 54.001 54.001 53.919 0.082 RESID 66 (D): CB 40.467 40.467 42.048 -1.581 RESID 66 (D): H 8.432 8.432 7.786 0.646 RESID 67 (R): N 119.705 119.705 122.079 -2.374 RESID 67 (R): HA 4.862 4.862 4.153 0.709 RESID 67 (R): C 172.710 172.710 174.168 -1.458 RESID 67 (R): CA 53.460 53.460 56.047 -2.587 RESID 67 (R): CB 32.134 32.134 28.931 3.203 RESID 67 (R): H 7.789 7.789 8.710 -0.921 RESID 68 (P): HA 4.332 4.332 4.382 -0.050 RESID 68 (P): C 176.880 176.880 176.654 0.226 RESID 68 (P): CA 64.468 64.468 65.004 -0.536 RESID 68 (P): CB 32.411 32.411 31.866 0.545 RESID 69 (N): N 113.699 113.699 112.339 1.360 RESID 69 (N): HA 4.872 4.872 4.585 0.287 RESID 69 (N): C 174.510 174.510 174.472 0.038 RESID 69 (N): CA 53.187 53.187 53.254 -0.067 RESID 69 (N): CB 38.728 38.728 36.633 2.095 RESID 69 (N): H 8.485 8.485 8.818 -0.333 RESID 70 (Y): N 120.850 120.850 118.167 2.683 RESID 70 (Y): HA 4.673 4.673 4.601 0.072 RESID 70 (Y): C 175.380 175.380 174.442 0.938 RESID 70 (Y): CA 57.518 57.518 59.251 -1.733 RESID 70 (Y): CB 40.697 40.697 40.879 -0.182 RESID 70 (Y): H 7.906 7.906 7.421 0.485 RESID 71 (Q): N 127.817 127.817 118.208 9.609 RESID 71 (Q): HA 3.020 3.020 4.767 -1.747 RESID 71 (Q): C 175.450 175.450 177.225 -1.775 RESID 71 (Q): CA 59.286 59.286 54.434 4.852 RESID 71 (Q): CB 25.185 25.185 30.192 -5.007 RESID 71 (Q): H 9.200 9.200 7.441 1.759 RESID 72 (F): N 121.430 121.430 117.996 3.434 RESID 72 (F): HA 5.064 5.064 4.567 0.497 RESID 72 (F): C 176.550 176.550 177.303 -0.753 RESID 72 (F): CA 52.341 52.341 58.760 -6.419 RESID 72 (F): CB 37.731 37.731 38.550 -0.819 RESID 72 (F): H 8.378 8.378 8.956 -0.578 RESID 73 (T): N 121.742 121.742 115.920 5.822 RESID 73 (T): HA 4.176 4.176 4.179 -0.003 RESID 73 (T): C 175.710 175.710 175.255 0.455 RESID 73 (T): CA 68.104 68.104 64.151 3.953 RESID 73 (T): CB 69.543 69.543 68.553 0.990 RESID 73 (T): H 8.853 8.853 8.290 0.563 RESID 74 (N): N 117.260 117.260 119.394 -2.134 RESID 74 (N): HA 5.081 5.081 4.810 0.271 RESID 74 (N): C 176.690 176.690 176.331 0.359 RESID 74 (N): CA 52.326 52.326 52.100 0.226 RESID 74 (N): CB 39.614 39.614 38.393 1.221 RESID 74 (N): H 9.807 9.807 7.756 2.051 RESID 75 (L): N 122.386 122.386 120.414 1.972 RESID 75 (L): HA 3.455 3.455 4.019 -0.564 RESID 75 (L): C 176.090 176.090 177.791 -1.701 RESID 75 (L): CA 57.548 57.548 56.710 0.838 RESID 75 (L): CB 41.058 41.058 41.191 -0.133 RESID 75 (L): H 7.781 7.781 7.798 -0.017 RESID 76 (K): N 112.361 112.361 118.254 -5.893 RESID 76 (K): HA 4.299 4.299 4.211 0.088 RESID 76 (K): C 175.780 175.780 177.134 -1.354 RESID 76 (K): CA 57.627 57.627 58.179 -0.552 RESID 76 (K): CB 31.550 31.550 31.814 -0.264 RESID 76 (K): H 7.503 7.503 7.989 -0.486 RESID 77 (A): N 123.518 123.518 121.600 1.918 RESID 77 (A): HA 4.260 4.260 4.492 -0.232 RESID 77 (A): C 178.480 178.480 176.336 2.144 RESID 77 (A): CA 53.030 53.030 51.777 1.253 RESID 77 (A): CB 19.412 19.412 20.037 -0.625 RESID 77 (A): H 7.872 7.872 7.944 -0.072 RESID 78 (A): N 120.458 120.458 120.284 0.174 RESID 78 (A): HA 4.088 4.088 4.569 -0.481 RESID 78 (A): C 174.780 174.780 176.302 -1.522 RESID 78 (A): CA 51.953 51.953 51.553 0.400 RESID 78 (A): CB 19.194 19.194 19.788 -0.594 RESID 78 (A): H 8.077 8.077 7.318 0.759 RESID 79 (K): N 116.811 116.811 119.259 -2.448 RESID 79 (K): HA 4.577 4.577 4.620 -0.043 RESID 79 (K): C 176.560 176.560 178.158 -1.598 RESID 79 (K): CA 54.039 54.039 54.574 -0.535 RESID 79 (K): CB 35.860 35.860 34.169 1.691 RESID 79 (K): H 8.397 8.397 7.999 0.398 RESID 80 (K): N 120.563 120.563 119.740 0.823 RESID 80 (K): HA 3.604 3.604 4.480 -0.876 RESID 80 (K): C 177.710 177.710 176.846 0.864 RESID 80 (K): CA 59.783 59.783 58.151 1.632 RESID 80 (K): CB 31.520 31.520 32.730 -1.210 RESID 80 (K): H 8.574 8.574 8.739 -0.165 RESID 81 (G): N 114.630 114.630 105.962 8.668 RESID 81 (G): C 174.530 174.530 173.528 1.002 RESID 81 (G): CA 45.080 45.080 44.656 0.424 RESID 81 (G): H 9.240 9.240 8.181 1.059 RESID 82 (S): N 119.022 119.022 116.420 2.602 RESID 82 (S): HA 4.285 4.285 4.431 -0.146 RESID 82 (S): C 173.990 173.990 173.192 0.798 RESID 82 (S): CA 61.863 61.863 57.392 4.471 RESID 82 (S): CB 63.409 63.409 64.676 -1.267 RESID 82 (S): H 8.610 8.610 7.626 0.984 RESID 83 (M): N 122.063 122.063 121.450 0.613 RESID 83 (M): HA 5.123 5.123 4.606 0.517 RESID 83 (M): C 176.200 176.200 174.617 1.583 RESID 83 (M): CA 53.772 53.772 54.178 -0.406 RESID 83 (M): CB 32.105 32.105 33.684 -1.579 RESID 83 (M): H 8.486 8.486 8.804 -0.318 RESID 84 (V): N 121.268 121.268 126.510 -5.242 RESID 84 (V): HA 4.438 4.438 4.115 0.323 RESID 84 (V): C 173.730 173.730 174.530 -0.800 RESID 84 (V): CA 60.769 60.769 61.127 -0.358 RESID 84 (V): CB 35.552 35.552 32.292 3.260 RESID 84 (V): H 8.784 8.784 8.919 -0.135 RESID 85 (Y): N 123.674 123.674 127.347 -3.673 RESID 85 (Y): HA 5.688 5.688 5.380 0.308 RESID 85 (Y): C 174.790 174.790 174.911 -0.121 RESID 85 (Y): CA 55.812 55.812 56.424 -0.612 RESID 85 (Y): CB 40.740 40.740 40.657 0.083 RESID 85 (Y): H 9.296 9.296 9.292 0.004 RESID 86 (F): N 125.339 125.339 125.434 -0.095 RESID 86 (F): HA 5.997 5.997 5.317 0.680 RESID 86 (F): C 173.530 173.530 173.936 -0.406 RESID 86 (F): CA 53.702 53.702 55.921 -2.219 RESID 86 (F): CB 42.873 42.873 41.624 1.249 RESID 86 (F): H 9.665 9.665 9.811 -0.146 RESID 87 (K): N 130.196 130.196 130.268 -0.072 RESID 87 (K): HA 5.163 5.163 5.313 -0.150 RESID 87 (K): C 175.040 175.040 174.501 0.539 RESID 87 (K): CA 55.362 55.362 54.704 0.658 RESID 87 (K): CB 34.381 34.381 34.634 -0.253 RESID 87 (K): H 9.434 9.434 9.147 0.287 RESID 88 (V): N 121.182 121.182 127.552 -6.370 RESID 88 (V): HA 4.374 4.374 4.265 0.109 RESID 88 (V): C 175.770 175.770 175.563 0.207 RESID 88 (V): CA 59.360 59.360 60.271 -0.911 RESID 88 (V): CB 33.952 33.952 33.409 0.543 RESID 88 (V): H 8.072 8.072 8.120 -0.048 RESID 89 (G): N 115.699 115.699 117.493 -1.794 RESID 89 (G): C 175.140 175.140 174.976 0.164 RESID 89 (G): CA 47.237 47.237 47.284 -0.047 RESID 89 (G): H 9.071 9.071 8.710 0.361 RESID 90 (N): N 124.843 124.843 123.983 0.860 RESID 90 (N): HA 4.790 4.790 4.786 0.004 RESID 90 (N): C 174.960 174.960 174.973 -0.013 RESID 90 (N): CA 53.126 53.126 53.248 -0.122 RESID 90 (N): CB 38.672 38.672 40.077 -1.405 RESID 90 (N): H 9.015 9.015 8.214 0.801 RESID 91 (E): N 121.207 121.207 121.571 -0.364 RESID 91 (E): HA 4.614 4.614 4.453 0.161 RESID 91 (E): C 175.740 175.740 175.424 0.316 RESID 91 (E): CA 55.763 55.763 56.586 -0.823 RESID 91 (E): CB 32.505 32.505 30.749 1.756 RESID 91 (E): H 8.459 8.459 7.950 0.509 RESID 92 (T): N 120.456 120.456 121.300 -0.844 RESID 92 (T): HA 4.662 4.662 4.614 0.048 RESID 92 (T): C 174.150 174.150 173.916 0.234 RESID 92 (T): CA 62.719 62.719 62.024 0.695 RESID 92 (T): CB 69.590 69.590 68.923 0.667 RESID 92 (T): H 8.755 8.755 8.546 0.209 RESID 93 (R): N 129.018 129.018 127.582 1.436 RESID 93 (R): HA 4.512 4.512 4.610 -0.098 RESID 93 (R): C 174.530 174.530 175.449 -0.919 RESID 93 (R): CA 56.040 56.040 55.114 0.926 RESID 93 (R): CB 32.703 32.703 32.144 0.559 RESID 93 (R): H 9.333 9.333 8.686 0.647 RESID 94 (K): N 122.361 122.361 123.625 -1.264 RESID 94 (K): HA 5.116 5.116 5.264 -0.148 RESID 94 (K): C 174.680 174.680 175.744 -1.064 RESID 94 (K): CA 55.194 55.194 55.567 -0.373 RESID 94 (K): CB 35.582 35.582 34.065 1.517 RESID 94 (K): H 8.415 8.415 8.622 -0.207 RESID 95 (Y): N 119.716 119.716 121.892 -2.176 RESID 95 (Y): HA 5.068 5.068 5.251 -0.183 RESID 95 (Y): C 173.340 173.340 174.782 -1.442 RESID 95 (Y): CA 55.226 55.226 56.512 -1.286 RESID 95 (Y): CB 43.500 43.500 42.825 0.675 RESID 95 (Y): H 9.063 9.063 9.256 -0.193 RESID 96 (K): N 119.676 119.676 120.980 -1.304 RESID 96 (K): HA 5.110 5.110 5.134 -0.024 RESID 96 (K): C 176.800 176.800 175.967 0.833 RESID 96 (K): CA 54.248 54.248 54.066 0.182 RESID 96 (K): CB 36.440 36.440 35.983 0.458 RESID 96 (K): H 8.997 8.997 8.832 0.165 RESID 97 (M): N 125.305 125.305 124.799 0.506 RESID 97 (M): HA 4.566 4.566 4.717 -0.151 RESID 97 (M): C 176.090 176.090 177.090 -1.000 RESID 97 (M): CA 57.123 57.123 53.655 3.468 RESID 97 (M): CB 32.490 32.490 29.684 2.806 RESID 97 (M): H 9.234 9.234 9.204 0.030 RESID 98 (T): N 120.886 120.886 113.912 6.974 RESID 98 (T): HA 4.569 4.569 4.241 0.328 RESID 98 (T): C 173.850 173.850 175.572 -1.722 RESID 98 (T): CA 62.730 62.730 63.682 -0.952 RESID 98 (T): CB 70.844 70.844 69.381 1.463 RESID 98 (T): H 10.168 10.168 8.296 1.872 RESID 99 (S): N 115.211 115.211 117.922 -2.711 RESID 99 (S): HA 4.632 4.632 4.721 -0.089 RESID 99 (S): CA 58.227 58.227 57.673 0.554 RESID 99 (S): CB 64.728 64.728 65.247 -0.519 RESID 99 (S): H 7.853 7.853 7.782 0.072 RESID 100 (I): N 125.517 125.517 125.248 0.269 RESID 100 (I): HA 4.702 4.702 4.113 0.589 RESID 100 (I): C 175.820 175.820 174.837 0.983 RESID 100 (I): CA 61.004 61.004 60.619 0.385 RESID 100 (I): CB 41.608 41.608 39.027 2.581 RESID 100 (I): H 8.117 8.117 8.725 -0.608 RESID 101 (R): N 124.429 124.429 126.654 -2.225 RESID 101 (R): HA 4.708 4.708 4.608 0.100 RESID 101 (R): C 173.570 173.570 174.043 -0.473 RESID 101 (R): CA 54.861 54.861 53.563 1.298 RESID 101 (R): CB 33.844 33.844 33.437 0.407 RESID 101 (R): H 8.805 8.805 8.603 0.202 RESID 102 (D): N 121.743 121.743 123.728 -1.985 RESID 102 (D): HA 5.265 5.265 5.158 0.107 RESID 102 (D): C 175.910 175.910 174.548 1.362 RESID 102 (D): CA 54.192 54.192 53.753 0.439 RESID 102 (D): CB 42.057 42.057 42.508 -0.451 RESID 102 (D): H 8.393 8.393 8.496 -0.103 RESID 103 (V): N 123.458 123.458 124.967 -1.509 RESID 103 (V): HA 4.753 4.753 4.507 0.246 RESID 103 (V): CA 60.180 60.180 59.665 0.515 RESID 103 (V): CB 34.781 34.781 36.088 -1.307 RESID 103 (V): H 9.200 9.200 8.748 0.452 RESID 105 (P): HA 4.388 4.388 4.528 -0.140 RESID 105 (P): CA 63.347 63.347 62.536 0.811 RESID 105 (P): CB 32.699 32.699 32.115 0.584 RESID 106 (T): N 100.190 100.190 115.229 -15.039 RESID 106 (T): HA 4.258 4.258 3.915 0.343 RESID 106 (T): C 175.040 175.040 173.964 1.076 RESID 106 (T): CA 60.672 60.672 62.244 -1.572 RESID 106 (T): CB 68.779 68.779 69.139 -0.360 RESID 106 (T): H 6.681 6.681 8.424 -1.743 RESID 107 (D): N 126.302 126.302 117.585 8.717 RESID 107 (D): HA 4.960 4.960 4.747 0.212 RESID 107 (D): C 176.660 176.660 177.239 -0.579 RESID 107 (D): CA 55.029 55.029 53.270 1.758 RESID 107 (D): CB 39.480 39.480 42.569 -3.088 RESID 107 (D): H 7.671 7.671 7.310 0.361 RESID 108 (V): N 116.378 116.378 119.254 -2.876 RESID 108 (V): HA 3.949 3.949 4.276 -0.327 RESID 108 (V): C 177.490 177.490 176.605 0.885 RESID 108 (V): CA 63.284 63.284 64.896 -1.612 RESID 108 (V): CB 31.781 31.781 32.246 -0.465 RESID 108 (V): H 8.066 8.066 8.770 -0.704 RESID 109 (E): HA 4.260 4.260 4.288 -0.028 RESID 109 (E): C 176.140 176.140 177.457 -1.317 RESID 109 (E): CA 58.060 58.060 57.992 0.068 RESID 109 (E): CB 28.643 28.643 30.042 -1.399 RESID 109 (E): H 9.121 9.121 8.907 0.214 RESID 110 (V): N 116.420 116.420 112.443 3.977 RESID 110 (V): HA 3.893 3.893 4.158 -0.265 RESID 110 (V): C 176.870 176.870 175.800 1.070 RESID 110 (V): CA 63.867 63.867 62.114 1.753 RESID 110 (V): CB 31.664 31.664 31.547 0.117 RESID 110 (V): H 7.585 7.585 7.422 0.163 RESID 111 (L): N 119.022 119.022 122.133 -3.111 RESID 111 (L): HA 4.206 4.206 4.337 -0.131 RESID 111 (L): C 178.110 178.110 177.062 1.048 RESID 111 (L): CA 54.651 54.651 55.139 -0.488 RESID 111 (L): CB 41.509 41.509 41.230 0.279 RESID 112 (D): N 120.959 120.959 121.363 -0.404 RESID 112 (D): HA 4.562 4.562 4.650 -0.088 RESID 112 (D): C 177.040 177.040 175.749 1.291 RESID 112 (D): CA 55.007 55.007 53.691 1.316 RESID 112 (D): CB 41.168 41.168 41.367 -0.199 RESID 112 (D): H 7.628 7.628 8.622 -0.994 RESID 113 (E): N 120.673 120.673 120.367 0.306 RESID 113 (E): HA 4.638 4.638 4.201 0.437 RESID 113 (E): C 177.250 177.250 176.167 1.083 RESID 113 (E): CA 55.922 55.922 57.164 -1.242 RESID 113 (E): CB 31.638 31.638 28.464 3.174 RESID 113 (E): H 8.703 8.703 8.038 0.665 RESID 114 (Q): N 124.108 124.108 123.835 0.273 RESID 114 (Q): HA 4.357 4.357 4.630 -0.273 RESID 114 (Q): C 175.220 175.220 175.054 0.166 RESID 114 (Q): CA 53.657 53.657 54.110 -0.453 RESID 114 (Q): CB 28.340 28.340 30.695 -2.355 RESID 114 (Q): H 8.516 8.516 8.367 0.149 RESID 115 (K): N 122.057 122.057 120.027 2.030 RESID 115 (K): HA 4.021 4.021 4.422 -0.401 RESID 115 (K): CA 57.685 57.685 56.224 1.461 RESID 115 (K): CB 32.359 32.359 32.084 0.275 RESID 115 (K): H 8.228 8.228 8.367 -0.139 RESID 116 (G): N 111.583 111.583 112.703 -1.120 RESID 116 (G): C 174.220 174.220 174.594 -0.374 RESID 116 (G): CA 45.392 45.392 45.045 0.347 RESID 116 (G): H 8.739 8.739 8.666 0.073 RESID 117 (K): N 119.104 119.104 120.379 -1.275 RESID 117 (K): HA 4.483 4.483 4.610 -0.127 RESID 117 (K): C 176.280 176.280 176.293 -0.013 RESID 117 (K): CA 55.070 55.070 54.292 0.778 RESID 117 (K): CB 33.843 33.843 34.265 -0.422 RESID 117 (K): H 7.562 7.562 8.137 -0.575 RESID 118 (D): N 119.595 119.595 120.546 -0.951 RESID 118 (D): HA 4.581 4.581 4.523 0.058 RESID 118 (D): C 176.570 176.570 176.446 0.124 RESID 118 (D): CA 54.828 54.828 56.057 -1.229 RESID 118 (D): CB 41.630 41.630 41.606 0.024 RESID 118 (D): H 8.163 8.163 8.646 -0.483 RESID 119 (K): N 121.920 121.920 121.233 0.687 RESID 119 (K): HA 4.652 4.652 4.768 -0.116 RESID 119 (K): C 175.840 175.840 175.282 0.558 RESID 119 (K): CA 58.059 58.059 55.339 2.720 RESID 119 (K): CB 32.959 32.959 31.387 1.572 RESID 119 (K): H 8.935 8.935 8.378 0.557 RESID 120 (Q): N 116.152 116.152 121.489 -5.337 RESID 120 (Q): HA 5.746 5.746 5.239 0.507 RESID 120 (Q): C 174.440 174.440 174.746 -0.306 RESID 120 (Q): CA 53.930 53.930 53.560 0.370 RESID 120 (Q): CB 34.366 34.366 31.752 2.614 RESID 120 (Q): H 9.537 9.537 8.113 1.424 RESID 121 (L): N 121.469 121.469 126.186 -4.717 RESID 121 (L): HA 5.266 5.266 4.895 0.371 RESID 121 (L): C 176.490 176.490 176.718 -0.228 RESID 121 (L): CA 52.743 52.743 53.418 -0.675 RESID 121 (L): CB 45.256 45.256 42.419 2.837 RESID 121 (L): H 8.921 8.921 9.043 -0.122 RESID 122 (T): N 120.027 120.027 122.507 -2.480 RESID 122 (T): HA 4.549 4.549 4.675 -0.126 RESID 122 (T): C 173.350 173.350 174.026 -0.676 RESID 122 (T): CA 62.453 62.453 62.776 -0.323 RESID 122 (T): CB 69.386 69.386 68.603 0.783 RESID 122 (T): H 8.981 8.981 9.233 -0.252 RESID 123 (L): N 127.519 127.519 129.972 -2.453 RESID 123 (L): HA 5.304 5.304 4.668 0.636 RESID 123 (L): C 175.880 175.880 176.013 -0.133 RESID 123 (L): CA 52.777 52.777 54.785 -2.007 RESID 123 (L): CB 41.165 41.165 41.782 -0.617 RESID 123 (L): H 9.465 9.465 9.148 0.317 RESID 124 (I): N 123.708 123.708 127.319 -3.611 RESID 124 (I): HA 4.986 4.986 4.310 0.676 RESID 124 (I): C 177.140 177.140 175.324 1.816 RESID 124 (I): CA 60.141 60.141 60.944 -0.803 RESID 124 (I): CB 42.304 42.304 37.999 4.305 RESID 124 (I): H 9.267 9.267 9.168 0.099 RESID 125 (T): N 116.782 116.782 123.256 -6.474 RESID 125 (T): HA 5.172 5.172 4.774 0.398 RESID 125 (T): C 174.550 174.550 175.232 -0.682 RESID 125 (T): CA 59.877 59.877 61.671 -1.794 RESID 125 (T): CB 70.597 70.597 69.735 0.862 RESID 125 (T): H 8.831 8.831 8.750 0.081 RESID 126 (C): N 120.923 120.923 129.003 -8.080 RESID 126 (C): HA 4.542 4.542 4.618 -0.076 RESID 126 (C): C 172.560 172.560 175.651 -3.091 RESID 126 (C): CA 55.046 55.046 58.675 -3.629 RESID 126 (C): CB 41.712 41.712 24.466 17.246 RESID 126 (C): H 8.194 8.194 9.058 -0.864 RESID 127 (D): N 120.945 120.945 123.596 -2.651 RESID 127 (D): HA 5.332 5.332 4.654 0.678 RESID 127 (D): C 174.530 174.530 176.561 -2.031 RESID 127 (D): CA 52.913 52.913 57.474 -4.561 RESID 127 (D): CB 45.333 45.333 41.192 4.141 RESID 127 (D): H 8.829 8.829 8.381 0.448 RESID 128 (D): N 120.123 120.123 118.231 1.892 RESID 128 (D): HA 4.360 4.360 4.891 -0.531 RESID 128 (D): C 174.820 174.820 174.554 0.266 RESID 128 (D): CA 54.949 54.949 54.020 0.930 RESID 128 (D): CB 39.459 39.459 42.744 -3.285 RESID 128 (D): H 9.271 9.271 7.926 1.345 RESID 129 (Y): N 123.570 123.570 124.542 -0.972 RESID 129 (Y): HA 3.753 3.753 5.006 -1.253 RESID 129 (Y): C 175.320 175.320 173.250 2.070 RESID 129 (Y): CA 59.258 59.258 57.809 1.450 RESID 129 (Y): CB 36.106 36.106 40.970 -4.864 RESID 129 (Y): H 8.498 8.498 8.504 -0.006 RESID 130 (N): N 128.701 128.701 124.548 4.153 RESID 130 (N): HA 4.491 4.491 4.732 -0.241 RESID 130 (N): C 174.820 174.820 175.794 -0.974 RESID 130 (N): CA 51.459 51.459 51.987 -0.528 RESID 130 (N): CB 38.788 38.788 39.901 -1.113 RESID 130 (N): H 8.019 8.019 7.962 0.057 RESID 131 (E): N 123.511 123.511 125.088 -1.577 RESID 131 (E): HA 3.685 3.685 3.978 -0.293 RESID 131 (E): C 177.710 177.710 178.569 -0.859 RESID 131 (E): CA 58.127 58.127 59.551 -1.425 RESID 131 (E): CB 29.414 29.414 29.552 -0.138 RESID 131 (E): H 8.694 8.694 8.732 -0.038 RESID 132 (K): N 118.025 118.025 119.360 -1.335 RESID 132 (K): HA 4.129 4.129 4.096 0.033 RESID 132 (K): C 178.440 178.440 177.745 0.695 RESID 132 (K): CA 58.172 58.172 58.731 -0.559 RESID 132 (K): CB 32.291 32.291 32.337 -0.046 RESID 132 (K): H 8.108 8.108 8.248 -0.140 RESID 133 (T): N 106.535 106.535 109.631 -3.096 RESID 133 (T): HA 4.261 4.261 4.395 -0.134 RESID 133 (T): C 176.430 176.430 174.116 2.314 RESID 133 (T): CA 61.154 61.154 62.344 -1.190 RESID 133 (T): CB 69.668 69.668 69.980 -0.312 RESID 133 (T): H 7.139 7.139 7.533 -0.394 RESID 134 (G): N 111.728 111.728 111.088 0.640 RESID 134 (G): C 173.740 173.740 173.251 0.489 RESID 134 (G): CA 45.836 45.836 44.490 1.346 RESID 134 (G): H 8.343 8.343 7.712 0.631 RESID 135 (V): N 116.553 116.553 119.597 -3.044 RESID 135 (V): HA 4.249 4.249 4.395 -0.146 RESID 135 (V): C 174.850 174.850 174.804 0.046 RESID 135 (V): CA 60.267 60.267 60.509 -0.242 RESID 135 (V): CB 35.118 35.118 33.553 1.565 RESID 135 (V): H 6.845 6.845 7.463 -0.618 RESID 136 (W): N 125.632 125.632 124.514 1.118 RESID 136 (W): HA 4.437 4.437 5.535 -1.098 RESID 136 (W): C 175.910 175.910 174.948 0.962 RESID 136 (W): CA 57.060 57.060 54.871 2.189 RESID 136 (W): CB 29.174 29.174 30.541 -1.367 RESID 136 (W): H 8.546 8.546 7.982 0.564 RESID 137 (E): N 123.199 123.199 122.205 0.994 RESID 137 (E): HA 4.255 4.255 4.293 -0.038 RESID 137 (E): C 175.840 175.840 176.682 -0.842 RESID 137 (E): CA 58.699 58.699 56.911 1.788 RESID 137 (E): CB 30.366 30.366 31.073 -0.707 RESID 137 (E): H 8.371 8.371 9.481 -1.110 RESID 138 (K): N 118.299 118.299 121.406 -3.107 RESID 138 (K): HA 4.910 4.910 4.407 0.503 RESID 138 (K): C 177.520 177.520 175.723 1.797 RESID 138 (K): CA 55.263 55.263 55.906 -0.643 RESID 138 (K): CB 35.856 35.856 33.244 2.612 RESID 138 (K): H 8.423 8.423 8.053 0.370 RESID 139 (R): N 123.393 123.393 126.204 -2.811 RESID 139 (R): HA 5.260 5.260 4.868 0.392 RESID 139 (R): C 175.220 175.220 175.144 0.076 RESID 139 (R): CA 54.803 54.803 53.243 1.560 RESID 139 (R): CB 35.882 35.882 32.495 3.387 RESID 139 (R): H 8.655 8.655 9.102 -0.447 RESID 140 (K): HA 4.929 4.929 4.909 0.020 RESID 140 (K): C 174.760 174.760 174.740 0.020 RESID 140 (K): CA 55.507 55.507 55.407 0.100 RESID 140 (K): CB 35.856 35.856 34.758 1.098 RESID 140 (K): H 8.420 8.420 8.084 0.336 RESID 141 (I): N 118.091 118.091 125.431 -7.340 RESID 141 (I): HA 5.385 5.385 5.305 0.080 RESID 141 (I): C 173.910 173.910 174.384 -0.474 RESID 141 (I): CA 58.544 58.544 59.387 -0.843 RESID 141 (I): CB 40.349 40.349 41.343 -0.994 RESID 141 (I): H 8.837 8.837 8.635 0.202 RESID 142 (F): N 125.366 125.366 125.432 -0.066 RESID 142 (F): HA 4.901 4.901 5.302 -0.401 RESID 142 (F): C 174.680 174.680 174.942 -0.262 RESID 142 (F): CA 55.861 55.861 55.953 -0.092 RESID 142 (F): CB 39.423 39.423 42.459 -3.036 RESID 142 (F): H 9.389 9.389 8.877 0.512 RESID 143 (V): N 123.641 123.641 124.021 -0.380 RESID 143 (V): HA 4.904 4.904 4.807 0.097 RESID 143 (V): C 174.780 174.780 174.852 -0.072 RESID 143 (V): CA 61.262 61.262 60.744 0.518 RESID 143 (V): CB 33.464 33.464 31.948 1.516 RESID 143 (V): H 9.194 9.194 8.817 0.377 RESID 144 (A): N 131.115 131.115 131.963 -0.848 RESID 144 (A): HA 5.314 5.314 5.349 -0.035 RESID 144 (A): C 175.610 175.610 176.875 -1.265 RESID 144 (A): CA 49.848 49.848 49.979 -0.131 RESID 144 (A): CB 22.243 22.243 20.707 1.536 RESID 144 (A): H 9.148 9.148 8.976 0.172 RESID 145 (T): N 118.525 118.525 123.109 -4.584 RESID 145 (T): HA 4.980 4.980 4.994 -0.014 RESID 145 (T): C 174.760 174.760 174.280 0.480 RESID 145 (T): CA 62.232 62.232 61.609 0.622 RESID 145 (T): CB 70.337 70.337 70.352 -0.015 RESID 145 (T): H 8.705 8.705 8.773 -0.068 RESID 146 (E): N 128.082 128.082 127.564 0.518 RESID 146 (E): HA 4.148 4.148 3.947 0.201 RESID 146 (E): C 175.630 175.630 175.462 0.168 RESID 146 (E): CA 57.610 57.610 57.648 -0.038 RESID 146 (E): CB 30.350 30.350 30.097 0.253 RESID 146 (E): H 9.217 9.217 8.551 0.666 RESID 147 (V): N 124.620 124.620 126.600 -1.980 RESID 147 (V): HA 4.252 4.252 4.352 -0.100 RESID 147 (V): C 174.650 174.650 173.346 1.304 RESID 147 (V): CA 61.006 61.006 59.795 1.211 RESID 147 (V): CB 33.785 33.785 35.632 -1.847 RESID 147 (V): H 8.184 8.184 8.636 -0.452 N HA C CA CB H RESID 3 (A): 0.418 -0.213 1.398 0.631 -1.389 0.273 RESID 4 (K): 1.310 0.043 ----- -0.534 -0.184 0.104 RESID 5 (P): ----- 0.145 0.122 -0.812 0.602 ----- RESID 6 (Q): -0.880 -0.012 1.826 -0.007 -0.028 0.330 RESID 7 (I): 3.151 -0.383 ----- 1.044 0.337 -0.266 RESID 8 (P): ----- -0.427 0.972 2.944 -0.698 ----- RESID 9 (K): 2.686 -0.151 1.510 -0.106 -0.246 -0.158 RESID 10 (D): -2.312 -0.136 -0.162 -1.279 -0.745 -0.850 RESID 11 (K): 4.154 -0.507 -0.862 0.982 -0.858 0.051 RESID 12 (S): -1.476 -0.163 0.306 1.246 1.695 0.806 RESID 13 (K): 1.324 0.046 -0.993 -0.409 0.150 0.052 RESID 14 (V): -3.669 -1.128 0.753 2.263 1.991 -0.859 RESID 15 (A): -1.536 0.066 0.043 -0.828 1.856 0.812 RESID 16 (G): 1.591 ----- -1.381 0.356 ----- 0.236 RESID 17 (Y): -2.465 0.327 -0.158 -0.228 2.090 -0.097 RESID 18 (I): -3.610 0.585 -1.245 -2.131 2.753 0.832 RESID 19 (E): -3.483 0.324 0.521 -0.403 1.603 -0.028 RESID 20 (I): -4.013 0.068 ----- 0.207 0.541 -0.168 RESID 21 (P): ----- 0.292 1.649 0.440 0.286 ----- RESID 22 (D): -0.043 -0.000 -0.274 0.023 -0.514 1.040 RESID 23 (A): -0.425 0.103 -0.229 -0.587 2.083 0.039 RESID 24 (D): 1.075 0.051 -0.662 0.427 0.113 0.323 RESID 25 (I): -2.107 0.415 2.193 -0.082 1.368 -1.002 RESID 26 (K): 4.792 0.232 0.481 1.164 0.361 0.991 RESID 27 (E): 0.686 0.740 ----- -0.259 3.623 0.742 RESID 28 (P): ----- 0.093 -1.162 -0.693 0.846 ----- RESID 29 (V): -3.092 0.189 -0.057 -1.674 1.258 -0.393 RESID 30 (Y): 0.729 -0.783 ----- 2.330 -1.454 0.601 RESID 31 (P): ----- -0.499 -1.646 1.341 0.956 ----- RESID 32 (G): -1.598 ----- 1.064 0.092 ----- 0.453 RESID 33 (P): ----- -0.455 -0.393 -1.095 2.433 ----- RESID 34 (A): -0.915 0.100 -0.364 -1.396 -0.631 -0.741 RESID 35 (T): -1.851 -0.061 ----- 1.211 -1.300 0.100 RESID 36 (P): ----- 0.013 0.768 0.856 -0.278 ----- RESID 37 (E): -0.589 -0.206 2.309 2.565 0.682 -0.143 RESID 38 (Q): 4.187 0.184 1.241 0.802 -1.296 0.174 RESID 39 (L): -2.950 0.410 1.477 -0.321 -0.128 -0.188 RESID 40 (N): -0.973 0.373 1.406 -0.370 0.040 -0.251 RESID 41 (R): 3.963 -0.413 0.429 1.501 -2.190 0.343 RESID 42 (G): 0.650 ----- -0.965 0.556 ----- 0.346 RESID 43 (V): -4.818 -0.991 1.035 2.186 -4.415 0.383 RESID 44 (S): -3.882 0.278 0.278 1.711 3.172 -0.291 RESID 45 (F): 1.733 -0.240 -0.545 1.216 -1.913 -0.051 RESID 46 (A): 0.045 -0.725 2.047 3.054 -2.165 -0.982 RESID 47 (E): -4.178 0.135 -0.244 -0.562 3.209 0.276 RESID 48 (E): 3.010 -0.771 -0.087 2.143 0.348 0.694 RESID 49 (N): -3.523 0.079 0.642 -0.260 -1.726 0.370 RESID 50 (E): 0.180 0.191 -1.728 -1.491 0.445 -1.315 RESID 51 (S): 0.390 0.006 0.054 -1.367 0.441 1.272 RESID 52 (L): 0.108 0.089 0.501 -1.090 -1.039 0.191 RESID 53 (D): 2.636 0.339 -0.990 -1.221 1.581 -0.202 RESID 54 (D): 2.214 -0.137 -0.157 -0.559 -1.691 -0.335 RESID 55 (Q): 4.080 -0.282 1.256 2.558 -3.658 ----- RESID 56 (N): -2.277 -0.194 1.123 -1.166 -3.349 0.981 RESID 57 (I): 12.988 -0.464 -0.045 1.948 -3.052 -0.020 RESID 58 (S): 0.856 0.799 1.301 -0.261 0.121 -1.062 RESID 59 (I): 3.084 -0.515 -1.767 1.641 2.225 0.310 RESID 60 (A): 0.083 0.175 -2.151 -0.110 1.426 -0.082 RESID 61 (G): -9.597 ----- -1.369 0.300 ----- -0.392 RESID 62 (H): -2.064 0.136 0.238 1.639 1.619 0.607 RESID 63 (T): 10.767 0.558 -2.908 -4.750 -0.963 ----- RESID 64 (F): 5.389 0.595 0.607 -0.811 5.111 0.050 RESID 65 (I): 1.684 0.264 0.323 0.134 0.320 1.317 RESID 66 (D): -2.525 -0.142 0.871 0.082 -1.581 0.646 RESID 67 (R): -2.374 0.709 -1.458 -2.587 3.203 -0.921 RESID 68 (P): ----- -0.050 0.226 -0.536 0.545 ----- RESID 69 (N): 1.360 0.287 0.038 -0.067 2.095 -0.333 RESID 70 (Y): 2.683 0.072 0.938 -1.733 -0.182 0.485 RESID 71 (Q): 9.609 -1.747 -1.775 4.852 -5.007 1.759 RESID 72 (F): 3.434 0.497 -0.753 -6.419 -0.819 -0.578 RESID 73 (T): 5.822 -0.003 0.455 3.953 0.990 0.563 RESID 74 (N): -2.134 0.271 0.359 0.226 1.221 2.051 RESID 75 (L): 1.972 -0.564 -1.701 0.838 -0.133 -0.017 RESID 76 (K): -5.893 0.088 -1.354 -0.552 -0.264 -0.486 RESID 77 (A): 1.918 -0.232 2.144 1.253 -0.625 -0.072 RESID 78 (A): 0.174 -0.481 -1.522 0.400 -0.594 0.759 RESID 79 (K): -2.448 -0.043 -1.598 -0.535 1.691 0.398 RESID 80 (K): 0.823 -0.876 0.864 1.632 -1.210 -0.165 RESID 81 (G): 8.668 ----- 1.002 0.424 ----- 1.059 RESID 82 (S): 2.602 -0.146 0.798 4.471 -1.267 0.984 RESID 83 (M): 0.613 0.517 1.583 -0.406 -1.579 -0.318 RESID 84 (V): -5.242 0.323 -0.800 -0.358 3.260 -0.135 RESID 85 (Y): -3.673 0.308 -0.121 -0.612 0.083 0.004 RESID 86 (F): -0.095 0.680 -0.406 -2.219 1.249 -0.146 RESID 87 (K): -0.072 -0.150 0.539 0.658 -0.253 0.287 RESID 88 (V): -6.370 0.109 0.207 -0.911 0.543 -0.048 RESID 89 (G): -1.794 ----- 0.164 -0.047 ----- 0.361 RESID 90 (N): 0.860 0.004 -0.013 -0.122 -1.405 0.801 RESID 91 (E): -0.364 0.161 0.316 -0.823 1.756 0.509 RESID 92 (T): -0.844 0.048 0.234 0.695 0.667 0.209 RESID 93 (R): 1.436 -0.098 -0.919 0.926 0.559 0.647 RESID 94 (K): -1.264 -0.148 -1.064 -0.373 1.517 -0.207 RESID 95 (Y): -2.176 -0.183 -1.442 -1.286 0.675 -0.193 RESID 96 (K): -1.304 -0.024 0.833 0.182 0.458 0.165 RESID 97 (M): 0.506 -0.151 -1.000 3.468 2.806 0.030 RESID 98 (T): 6.974 0.328 -1.722 -0.952 1.463 1.872 RESID 99 (S): -2.711 -0.089 ----- 0.554 -0.519 0.072 RESID 100 (I): 0.269 0.589 0.983 0.385 2.581 -0.608 RESID 101 (R): -2.225 0.100 -0.473 1.298 0.407 0.202 RESID 102 (D): -1.985 0.107 1.362 0.439 -0.451 -0.103 RESID 103 (V): -1.509 0.246 ----- 0.515 -1.307 0.452 RESID 105 (P): ----- -0.140 ----- 0.811 0.584 ----- RESID 106 (T): -15.039 0.343 1.076 -1.572 -0.360 -1.743 RESID 107 (D): 8.717 0.212 -0.579 1.758 -3.088 0.361 RESID 108 (V): -2.876 -0.327 0.885 -1.612 -0.465 -0.704 RESID 109 (E): ----- -0.028 -1.317 0.068 -1.399 0.214 RESID 110 (V): 3.977 -0.265 1.070 1.753 0.117 0.163 RESID 111 (L): -3.111 -0.131 1.048 -0.488 0.279 ----- RESID 112 (D): -0.404 -0.088 1.291 1.316 -0.199 -0.994 RESID 113 (E): 0.306 0.437 1.083 -1.242 3.174 0.665 RESID 114 (Q): 0.273 -0.273 0.166 -0.453 -2.355 0.149 RESID 115 (K): 2.030 -0.401 ----- 1.461 0.275 -0.139 RESID 116 (G): -1.120 ----- -0.374 0.347 ----- 0.073 RESID 117 (K): -1.275 -0.127 -0.013 0.778 -0.422 -0.575 RESID 118 (D): -0.951 0.058 0.124 -1.229 0.024 -0.483 RESID 119 (K): 0.687 -0.116 0.558 2.720 1.572 0.557 RESID 120 (Q): -5.337 0.507 -0.306 0.370 2.614 1.424 RESID 121 (L): -4.717 0.371 -0.228 -0.675 2.837 -0.122 RESID 122 (T): -2.480 -0.126 -0.676 -0.323 0.783 -0.252 RESID 123 (L): -2.453 0.636 -0.133 -2.007 -0.617 0.317 RESID 124 (I): -3.611 0.676 1.816 -0.803 4.305 0.099 RESID 125 (T): -6.474 0.398 -0.682 -1.794 0.862 0.081 RESID 126 (C): -8.080 -0.076 -3.091 -3.629 17.246 -0.864 RESID 127 (D): -2.651 0.678 -2.031 -4.561 4.141 0.448 RESID 128 (D): 1.892 -0.531 0.266 0.930 -3.285 1.345 RESID 129 (Y): -0.972 -1.253 2.070 1.450 -4.864 -0.006 RESID 130 (N): 4.153 -0.241 -0.974 -0.528 -1.113 0.057 RESID 131 (E): -1.577 -0.293 -0.859 -1.425 -0.138 -0.038 RESID 132 (K): -1.335 0.033 0.695 -0.559 -0.046 -0.140 RESID 133 (T): -3.096 -0.134 2.314 -1.190 -0.312 -0.394 RESID 134 (G): 0.640 ----- 0.489 1.346 ----- 0.631 RESID 135 (V): -3.044 -0.146 0.046 -0.242 1.565 -0.618 RESID 136 (W): 1.118 -1.098 0.962 2.189 -1.367 0.564 RESID 137 (E): 0.994 -0.038 -0.842 1.788 -0.707 -1.110 RESID 138 (K): -3.107 0.503 1.797 -0.643 2.612 0.370 RESID 139 (R): -2.811 0.392 0.076 1.560 3.387 -0.447 RESID 140 (K): ----- 0.020 0.020 0.100 1.098 0.336 RESID 141 (I): -7.340 0.080 -0.474 -0.843 -0.994 0.202 RESID 142 (F): -0.066 -0.401 -0.262 -0.092 -3.036 0.512 RESID 143 (V): -0.380 0.097 -0.072 0.518 1.516 0.377 RESID 144 (A): -0.848 -0.035 -1.265 -0.131 1.536 0.172 RESID 145 (T): -4.584 -0.014 0.480 0.622 -0.015 -0.068 RESID 146 (E): 0.518 0.201 0.168 -0.038 0.253 0.666 RESID 147 (V): -1.980 -0.100 1.304 1.211 -1.847 -0.452 DATA CS_STAT_INFO N RMS: 3.757 ppm Count: 133 Average Difference: 0.391 +/- 3.751 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 153 Average Difference: 0.031 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 135 Average Difference: -0.069 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 145 Average Difference: -0.126 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 137 Average Difference: -0.344 +/- 2.327 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 132 Average Difference: -0.120 +/- 0.624 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.619 -0.251 RESID 2 (Q): C 175.240 175.240 174.975 0.265 RESID 2 (Q): CA 55.688 55.688 55.245 0.443 RESID 2 (Q): CB 29.642 29.642 29.080 0.562 RESID 3 (A): N 126.679 126.679 124.578 2.101 RESID 3 (A): HA 4.311 4.311 4.532 -0.221 RESID 3 (A): C 177.330 177.330 176.361 0.969 RESID 3 (A): CA 52.309 52.309 51.689 0.620 RESID 3 (A): CB 19.368 19.368 18.462 0.906 RESID 3 (A): H 8.499 8.499 7.818 0.681 RESID 4 (K): N 122.322 122.322 123.883 -1.561 RESID 4 (K): HA 4.563 4.563 4.691 -0.128 RESID 4 (K): CA 54.090 54.090 53.756 0.334 RESID 4 (K): CB 32.376 32.376 34.421 -2.045 RESID 4 (K): H 8.319 8.319 8.142 0.177 RESID 5 (P): HA 4.440 4.440 4.402 0.038 RESID 5 (P): C 175.750 175.750 176.190 -0.440 RESID 5 (P): CA 63.027 63.027 63.005 0.022 RESID 5 (P): CB 32.097 32.097 31.942 0.155 RESID 6 (Q): N 118.538 118.538 120.569 -2.031 RESID 6 (Q): HA 4.575 4.575 4.625 -0.050 RESID 6 (Q): C 175.530 175.530 174.405 1.125 RESID 6 (Q): CA 54.046 54.046 54.566 -0.520 RESID 6 (Q): CB 32.079 32.079 31.206 0.873 RESID 6 (Q): H 8.300 8.300 8.249 0.051 RESID 7 (I): N 125.023 125.023 121.685 3.338 RESID 7 (I): HA 4.251 4.251 4.596 -0.345 RESID 7 (I): CA 60.105 60.105 58.870 1.235 RESID 7 (I): CB 38.994 38.994 39.447 -0.453 RESID 7 (I): H 8.583 8.583 8.480 0.103 RESID 8 (P): HA 4.259 4.259 4.826 -0.567 RESID 8 (P): C 176.970 176.970 176.684 0.286 RESID 8 (P): CA 64.933 64.933 62.012 2.921 RESID 8 (P): CB 32.197 32.197 33.485 -1.288 RESID 9 (K): N 119.660 119.660 117.016 2.644 RESID 9 (K): HA 4.270 4.270 4.275 -0.005 RESID 9 (K): C 177.250 177.250 175.925 1.325 RESID 9 (K): CA 56.435 56.435 56.272 0.163 RESID 9 (K): CB 32.530 32.530 32.508 0.022 RESID 9 (K): H 8.225 8.225 8.519 -0.294 RESID 10 (D): N 118.815 118.815 122.200 -3.385 RESID 10 (D): HA 4.604 4.604 4.590 0.014 RESID 10 (D): C 176.650 176.650 176.867 -0.217 RESID 10 (D): CA 53.190 53.190 54.902 -1.712 RESID 10 (D): CB 41.349 41.349 41.798 -0.449 RESID 10 (D): H 7.431 7.431 7.832 -0.401 RESID 11 (K): N 124.165 124.165 121.027 3.138 RESID 11 (K): HA 3.907 3.907 4.518 -0.611 RESID 11 (K): C 175.770 175.770 176.988 -1.218 RESID 11 (K): CA 58.103 58.103 57.955 0.148 RESID 11 (K): CB 31.758 31.758 33.096 -1.338 RESID 11 (K): H 8.493 8.493 8.467 0.026 RESID 12 (S): N 111.394 111.394 113.384 -1.990 RESID 12 (S): HA 4.303 4.303 4.390 -0.087 RESID 12 (S): C 174.080 174.080 173.866 0.214 RESID 12 (S): CA 58.527 58.527 58.068 0.459 RESID 12 (S): CB 64.762 64.762 62.504 2.259 RESID 12 (S): H 8.678 8.678 7.916 0.762 RESID 13 (K): N 124.407 124.407 120.660 3.747 RESID 13 (K): HA 4.517 4.517 4.546 -0.029 RESID 13 (K): C 174.050 174.050 174.765 -0.715 RESID 13 (K): CA 54.713 54.713 55.398 -0.685 RESID 13 (K): CB 33.820 33.820 33.711 0.109 RESID 13 (K): H 7.620 7.620 7.536 0.084 RESID 14 (V): N 119.792 119.792 125.448 -5.656 RESID 14 (V): HA 2.900 2.900 4.179 -1.279 RESID 14 (V): C 176.720 176.720 175.018 1.702 RESID 14 (V): CA 63.991 63.991 60.270 3.721 RESID 14 (V): CB 32.697 32.697 32.854 -0.157 RESID 14 (V): H 7.821 7.821 8.580 -0.759 RESID 15 (A): N 128.347 128.347 131.477 -3.130 RESID 15 (A): HA 4.401 4.401 4.395 0.006 RESID 15 (A): C 176.960 176.960 176.314 0.646 RESID 15 (A): CA 52.340 52.340 52.834 -0.494 RESID 15 (A): CB 21.979 21.979 20.336 1.643 RESID 15 (A): H 9.307 9.307 7.695 1.612 RESID 16 (G): N 104.404 104.404 103.264 1.140 RESID 16 (G): C 170.170 170.170 171.738 -1.568 RESID 16 (G): CA 45.522 45.522 44.241 1.281 RESID 16 (G): H 7.405 7.405 7.183 0.222 RESID 17 (Y): N 117.528 117.528 124.347 -6.819 RESID 17 (Y): HA 5.285 5.285 4.856 0.429 RESID 17 (Y): C 174.370 174.370 174.606 -0.236 RESID 17 (Y): CA 57.439 57.439 57.519 -0.080 RESID 17 (Y): CB 42.924 42.924 40.576 2.348 RESID 17 (Y): H 8.917 8.917 8.933 -0.016 RESID 18 (I): N 123.131 123.131 127.503 -4.372 RESID 18 (I): HA 5.575 5.575 5.241 0.334 RESID 18 (I): C 172.860 172.860 174.246 -1.386 RESID 18 (I): CA 57.480 57.480 59.774 -2.294 RESID 18 (I): CB 42.581 42.581 40.029 2.552 RESID 18 (I): H 9.468 9.468 8.534 0.934 RESID 19 (E): N 126.401 126.401 129.521 -3.120 RESID 19 (E): HA 5.481 5.481 5.499 -0.018 RESID 19 (E): C 175.910 175.910 175.571 0.339 RESID 19 (E): CA 54.340 54.340 54.592 -0.252 RESID 19 (E): CB 33.870 33.870 33.512 0.358 RESID 19 (E): H 9.336 9.336 9.547 -0.211 RESID 20 (I): N 121.571 121.571 124.182 -2.611 RESID 20 (I): HA 4.995 4.995 5.234 -0.239 RESID 20 (I): CA 58.423 58.423 58.163 0.259 RESID 20 (I): CB 39.658 39.658 40.157 -0.499 RESID 20 (I): H 8.791 8.791 9.145 -0.354 RESID 21 (P): HA 4.597 4.597 4.333 0.264 RESID 21 (P): C 180.260 180.260 177.615 2.645 RESID 21 (P): CA 66.040 66.040 65.210 0.830 RESID 21 (P): CB 32.103 32.103 31.951 0.152 RESID 22 (D): N 118.233 118.233 117.951 0.282 RESID 22 (D): HA 4.430 4.430 4.521 -0.091 RESID 22 (D): C 175.920 175.920 176.871 -0.951 RESID 22 (D): CA 56.904 56.904 55.957 0.947 RESID 22 (D): CB 40.129 40.129 40.771 -0.642 RESID 22 (D): H 9.847 9.847 8.611 1.236 RESID 23 (A): N 117.465 117.465 120.678 -3.213 RESID 23 (A): HA 4.514 4.514 4.253 0.261 RESID 23 (A): C 175.850 175.850 177.229 -1.379 RESID 23 (A): CA 50.045 50.045 51.963 -1.918 RESID 23 (A): CB 21.971 21.971 20.839 1.132 RESID 23 (A): H 7.499 7.499 7.402 0.097 RESID 24 (D): N 119.319 119.319 117.389 1.930 RESID 24 (D): HA 4.317 4.317 4.328 -0.011 RESID 24 (D): C 174.610 174.610 175.250 -0.640 RESID 24 (D): CA 55.609 55.609 54.887 0.722 RESID 24 (D): CB 39.919 39.919 39.755 0.163 RESID 24 (D): H 8.103 8.103 8.253 -0.150 RESID 25 (I): N 116.375 116.375 119.348 -2.973 RESID 25 (I): HA 4.414 4.414 4.143 0.271 RESID 25 (I): C 176.540 176.540 174.741 1.799 RESID 25 (I): CA 60.980 60.980 60.792 0.188 RESID 25 (I): CB 40.753 40.753 40.108 0.645 RESID 25 (I): H 7.081 7.081 7.775 -0.694 RESID 26 (K): N 133.878 133.878 128.144 5.734 RESID 26 (K): HA 5.072 5.072 4.937 0.135 RESID 26 (K): C 175.010 175.010 174.877 0.133 RESID 26 (K): CA 56.936 56.936 55.774 1.162 RESID 26 (K): CB 33.730 33.730 33.683 0.047 RESID 26 (K): H 9.440 9.440 8.623 0.817 RESID 27 (E): N 123.836 123.836 122.934 0.902 RESID 27 (E): HA 5.242 5.242 4.886 0.356 RESID 27 (E): CA 52.440 52.440 52.751 -0.311 RESID 27 (E): CB 34.397 34.397 30.570 3.826 RESID 27 (E): H 8.941 8.941 8.046 0.895 RESID 28 (P): HA 4.269 4.269 4.004 0.265 RESID 28 (P): C 174.590 174.590 175.717 -1.127 RESID 28 (P): CA 61.601 61.601 62.513 -0.912 RESID 28 (P): CB 32.693 32.693 32.056 0.637 RESID 29 (V): N 120.301 120.301 121.377 -1.076 RESID 29 (V): HA 4.224 4.224 3.950 0.274 RESID 29 (V): C 174.930 174.930 174.395 0.535 RESID 29 (V): CA 60.019 60.019 61.384 -1.365 RESID 29 (V): CB 33.542 33.542 33.734 -0.192 RESID 29 (V): H 8.235 8.235 8.465 -0.230 RESID 30 (Y): N 127.543 127.543 124.618 2.925 RESID 30 (Y): HA 4.657 4.657 4.983 -0.326 RESID 30 (Y): CA 57.678 57.678 54.993 2.685 RESID 30 (Y): CB 38.442 38.442 38.734 -0.292 RESID 30 (Y): H 9.292 9.292 8.921 0.370 RESID 31 (P): HA 4.501 4.501 3.910 0.591 RESID 31 (P): C 174.470 174.470 175.653 -1.183 RESID 31 (P): CA 63.901 63.901 63.412 0.489 RESID 31 (P): CB 33.651 33.651 32.257 1.394 RESID 32 (G): N 106.993 106.993 109.045 -2.052 RESID 32 (G): C 172.720 172.720 171.919 0.801 RESID 32 (G): CA 44.575 44.575 45.342 -0.767 RESID 32 (G): H 8.701 8.701 8.229 0.472 RESID 33 (P): HA 4.037 4.037 4.769 -0.732 RESID 33 (P): C 176.030 176.030 176.530 -0.500 RESID 33 (P): CA 61.581 61.581 62.352 -0.771 RESID 33 (P): CB 35.019 35.019 29.968 5.051 RESID 34 (A): N 123.690 123.690 120.382 3.308 RESID 34 (A): HA 4.280 4.280 3.933 0.347 RESID 34 (A): C 176.520 176.520 176.694 -0.174 RESID 34 (A): CA 51.693 51.693 53.075 -1.382 RESID 34 (A): CB 17.899 17.899 17.097 0.802 RESID 34 (A): H 7.422 7.422 8.190 -0.768 RESID 35 (T): N 113.816 113.816 110.308 3.508 RESID 35 (T): HA 4.673 4.673 4.576 0.097 RESID 35 (T): CA 59.592 59.592 59.532 0.060 RESID 35 (T): CB 68.387 68.387 69.160 -0.773 RESID 35 (T): H 7.732 7.732 7.781 -0.049 RESID 36 (P): HA 4.219 4.219 4.107 0.112 RESID 36 (P): C 178.690 178.690 178.346 0.344 RESID 36 (P): CA 66.303 66.303 65.457 0.846 RESID 36 (P): CB 31.644 31.644 31.671 -0.027 RESID 37 (E): N 114.969 114.969 116.499 -1.530 RESID 37 (E): HA 3.994 3.994 4.013 -0.019 RESID 37 (E): C 178.900 178.900 179.024 -0.124 RESID 37 (E): CA 59.839 59.839 59.646 0.193 RESID 37 (E): CB 29.269 29.269 28.655 0.614 RESID 37 (E): H 8.375 8.375 8.824 -0.449 RESID 38 (Q): N 122.421 122.421 116.953 5.468 RESID 38 (Q): HA 4.414 4.414 4.117 0.297 RESID 38 (Q): C 178.920 178.920 178.462 0.458 RESID 38 (Q): CA 57.879 57.879 56.933 0.946 RESID 38 (Q): CB 29.175 29.175 28.830 0.345 RESID 38 (Q): H 7.766 7.766 7.679 0.087 RESID 39 (L): N 117.740 117.740 119.384 -1.644 RESID 39 (L): HA 4.669 4.669 4.393 0.276 RESID 39 (L): C 178.720 178.720 178.250 0.470 RESID 39 (L): CA 56.031 56.031 56.368 -0.337 RESID 39 (L): CB 41.341 41.341 41.623 -0.282 RESID 39 (L): H 8.370 8.370 8.120 0.250 RESID 40 (N): N 115.479 115.479 116.600 -1.121 RESID 40 (N): HA 4.626 4.626 4.602 0.024 RESID 40 (N): C 177.680 177.680 176.846 0.834 RESID 40 (N): CA 54.958 54.958 54.856 0.102 RESID 40 (N): CB 38.560 38.560 38.770 -0.210 RESID 40 (N): H 7.433 7.433 7.841 -0.408 RESID 41 (R): N 121.156 121.156 117.877 3.279 RESID 41 (R): HA 3.960 3.960 4.245 -0.285 RESID 41 (R): C 176.820 176.820 175.981 0.839 RESID 41 (R): CA 58.090 58.090 56.991 1.099 RESID 41 (R): CB 29.361 29.361 30.750 -1.389 RESID 41 (R): H 7.729 7.729 7.313 0.416 RESID 42 (G): N 105.805 105.805 105.444 0.361 RESID 42 (G): C 171.230 171.230 172.600 -1.370 RESID 42 (G): CA 46.084 46.084 45.425 0.659 RESID 42 (G): H 7.796 7.796 7.672 0.124 RESID 43 (V): N 117.074 117.074 122.292 -5.218 RESID 43 (V): HA 3.742 3.742 4.699 -0.957 RESID 43 (V): C 175.310 175.310 174.325 0.985 RESID 43 (V): CA 63.294 63.294 62.106 1.188 RESID 43 (V): CB 29.968 29.968 34.410 -4.442 RESID 43 (V): H 8.417 8.417 8.255 0.162 RESID 44 (S): N 117.433 117.433 118.898 -1.465 RESID 44 (S): HA 5.469 5.469 5.257 0.212 RESID 44 (S): C 173.830 173.830 173.843 -0.013 RESID 44 (S): CA 57.576 57.576 55.441 2.135 RESID 44 (S): CB 68.363 68.363 65.936 2.427 RESID 44 (S): H 8.076 8.076 8.889 -0.813 RESID 45 (F): N 120.559 120.559 121.158 -0.599 RESID 45 (F): HA 4.844 4.844 4.645 0.199 RESID 45 (F): C 175.380 175.380 176.413 -1.033 RESID 45 (F): CA 59.256 59.256 58.186 1.070 RESID 45 (F): CB 38.173 38.173 39.073 -0.900 RESID 45 (F): H 7.763 7.763 8.025 -0.262 RESID 46 (A): N 120.994 120.994 123.869 -2.875 RESID 46 (A): HA 3.851 3.851 4.364 -0.513 RESID 46 (A): C 179.960 179.960 177.679 2.281 RESID 46 (A): CA 55.518 55.518 52.728 2.790 RESID 46 (A): CB 18.536 18.536 19.546 -1.010 RESID 46 (A): H 7.802 7.802 8.557 -0.755 RESID 47 (E): N 115.261 115.261 118.848 -3.587 RESID 47 (E): HA 4.641 4.641 4.382 0.259 RESID 47 (E): C 176.610 176.610 177.708 -1.098 RESID 47 (E): CA 54.572 54.572 56.288 -1.716 RESID 47 (E): CB 33.717 33.717 30.377 3.340 RESID 47 (E): H 9.045 9.045 8.202 0.843 RESID 48 (E): N 122.843 122.843 123.384 -0.541 RESID 48 (E): HA 3.605 3.605 4.116 -0.511 RESID 48 (E): C 176.260 176.260 175.548 0.712 RESID 48 (E): CA 58.659 58.659 58.626 0.033 RESID 48 (E): CB 30.345 30.345 30.211 0.134 RESID 48 (E): H 9.220 9.220 8.754 0.467 RESID 49 (N): N 114.278 114.278 115.532 -1.254 RESID 49 (N): HA 4.813 4.813 4.843 -0.030 RESID 49 (N): C 174.530 174.530 173.818 0.712 RESID 49 (N): CA 52.322 52.322 52.919 -0.597 RESID 49 (N): CB 37.179 37.179 39.012 -1.833 RESID 49 (N): H 8.288 8.288 8.177 0.111 RESID 50 (E): N 120.295 120.295 124.455 -4.160 RESID 50 (E): HA 4.248 4.248 4.647 -0.399 RESID 50 (E): C 173.650 173.650 174.719 -1.069 RESID 50 (E): CA 55.656 55.656 55.137 0.519 RESID 50 (E): CB 29.497 29.497 30.630 -1.133 RESID 50 (E): H 6.604 6.604 8.437 -1.833 RESID 51 (S): N 120.204 120.204 113.227 6.977 RESID 51 (S): HA 4.711 4.711 4.695 0.016 RESID 51 (S): C 174.920 174.920 174.650 0.270 RESID 51 (S): CA 55.810 55.810 57.526 -1.716 RESID 51 (S): CB 65.607 65.607 65.434 0.173 RESID 51 (S): H 9.595 9.595 8.151 1.444 RESID 52 (L): N 123.411 123.411 123.313 0.098 RESID 52 (L): HA 4.295 4.295 4.200 0.095 RESID 52 (L): C 177.180 177.180 177.494 -0.314 RESID 52 (L): CA 55.921 55.921 57.333 -1.411 RESID 52 (L): CB 40.169 40.169 42.054 -1.885 RESID 52 (L): H 8.778 8.778 8.651 0.127 RESID 53 (D): N 118.958 118.958 114.532 4.426 RESID 53 (D): HA 4.867 4.867 4.540 0.327 RESID 53 (D): C 176.010 176.010 175.827 0.183 RESID 53 (D): CA 54.281 54.281 54.364 -0.083 RESID 53 (D): CB 41.950 41.950 41.288 0.662 RESID 53 (D): H 8.261 8.261 8.176 0.085 RESID 54 (D): N 122.643 122.643 119.331 3.312 RESID 54 (D): HA 4.392 4.392 4.554 -0.162 RESID 54 (D): C 176.670 176.670 177.186 -0.516 RESID 54 (D): CA 55.256 55.256 54.158 1.098 RESID 54 (D): CB 40.519 40.519 42.440 -1.921 RESID 54 (D): H 7.326 7.326 7.603 -0.277 RESID 55 (Q): N 119.949 119.949 120.321 -0.372 RESID 55 (Q): HA 3.992 3.992 4.121 -0.129 RESID 55 (Q): C 175.280 175.280 176.077 -0.797 RESID 55 (Q): CA 59.550 59.550 59.081 0.469 RESID 55 (Q): CB 26.428 26.428 29.118 -2.690 RESID 56 (N): N 115.264 115.264 117.537 -2.273 RESID 56 (N): HA 5.094 5.094 5.065 0.029 RESID 56 (N): C 175.060 175.060 174.689 0.371 RESID 56 (N): CA 51.118 51.118 52.008 -0.890 RESID 56 (N): CB 38.460 38.460 38.162 0.298 RESID 56 (N): H 9.272 9.272 8.277 0.995 RESID 57 (I): N 132.871 132.871 125.545 7.326 RESID 57 (I): HA 4.276 4.276 4.022 0.254 RESID 57 (I): C 174.360 174.360 175.020 -0.660 RESID 57 (I): CA 61.017 61.017 60.458 0.559 RESID 57 (I): CB 38.941 38.941 38.709 0.232 RESID 57 (I): H 8.140 8.140 7.787 0.353 RESID 58 (S): N 123.550 123.550 124.124 -0.574 RESID 58 (S): HA 5.809 5.809 5.028 0.781 RESID 58 (S): C 174.820 174.820 173.720 1.100 RESID 58 (S): CA 57.523 57.523 57.734 -0.211 RESID 58 (S): CB 64.172 64.172 63.293 0.879 RESID 58 (S): H 8.370 8.370 8.728 -0.358 RESID 59 (I): N 127.136 127.136 124.976 2.160 RESID 59 (I): HA 4.257 4.257 4.567 -0.310 RESID 59 (I): C 172.420 172.420 173.861 -1.441 RESID 59 (I): CA 61.282 61.282 60.135 1.147 RESID 59 (I): CB 42.311 42.311 39.726 2.585 RESID 59 (I): H 9.283 9.283 9.182 0.101 RESID 60 (A): N 129.776 129.776 129.051 0.725 RESID 60 (A): HA 5.626 5.626 5.434 0.192 RESID 60 (A): C 174.470 174.470 176.013 -1.543 RESID 60 (A): CA 49.721 49.721 49.978 -0.257 RESID 60 (A): CB 22.858 22.858 22.231 0.627 RESID 60 (A): H 9.194 9.194 9.272 -0.078 RESID 61 (G): N 102.548 102.548 109.839 -7.291 RESID 61 (G): C 171.770 171.770 171.727 0.043 RESID 61 (G): CA 44.378 44.378 44.389 -0.011 RESID 61 (G): H 7.993 7.993 9.162 -1.169 RESID 62 (H): N 119.886 119.886 116.157 3.729 RESID 62 (H): HA 4.648 4.648 5.644 -0.996 RESID 62 (H): C 175.030 175.030 174.543 0.487 RESID 62 (H): CA 56.512 56.512 54.013 2.499 RESID 62 (H): CB 32.223 32.223 32.315 -0.092 RESID 62 (H): H 9.169 9.169 8.175 0.994 RESID 63 (T): N 125.520 125.520 115.941 9.579 RESID 63 (T): HA 4.789 4.789 4.516 0.273 RESID 63 (T): C 172.790 172.790 173.576 -0.786 RESID 63 (T): CA 58.820 58.820 61.481 -2.661 RESID 63 (T): CB 68.221 68.221 70.746 -2.525 RESID 64 (F): N 125.400 125.400 118.591 6.809 RESID 64 (F): HA 5.107 5.107 4.889 0.218 RESID 64 (F): C 175.960 175.960 175.140 0.820 RESID 64 (F): CA 55.653 55.653 56.775 -1.122 RESID 64 (F): CB 42.154 42.154 42.194 -0.041 RESID 64 (F): H 8.787 8.787 7.771 1.016 RESID 65 (I): N 121.692 121.692 123.076 -1.384 RESID 65 (I): HA 3.997 3.997 3.728 0.269 RESID 65 (I): C 176.130 176.130 175.500 0.630 RESID 65 (I): CA 63.293 63.293 63.634 -0.341 RESID 65 (I): CB 38.464 38.464 38.357 0.107 RESID 65 (I): H 8.731 8.731 7.707 1.024 RESID 66 (D): N 117.254 117.254 119.522 -2.268 RESID 66 (D): HA 4.610 4.610 4.614 -0.004 RESID 66 (D): C 175.730 175.730 176.228 -0.498 RESID 66 (D): CA 54.001 54.001 55.883 -1.882 RESID 66 (D): CB 40.467 40.467 41.380 -0.914 RESID 66 (D): H 8.432 8.432 8.326 0.106 RESID 67 (R): N 119.705 119.705 119.436 0.269 RESID 67 (R): HA 4.862 4.862 4.698 0.164 RESID 67 (R): C 172.710 172.710 174.817 -2.107 RESID 67 (R): CA 53.460 53.460 53.117 0.343 RESID 67 (R): CB 32.134 32.134 29.669 2.465 RESID 67 (R): H 7.789 7.789 8.309 -0.520 RESID 68 (P): HA 4.332 4.332 4.550 -0.218 RESID 68 (P): C 176.880 176.880 177.676 -0.796 RESID 68 (P): CA 64.468 64.468 64.814 -0.346 RESID 68 (P): CB 32.411 32.411 32.284 0.127 RESID 69 (N): N 113.699 113.699 116.083 -2.384 RESID 69 (N): HA 4.872 4.872 4.631 0.241 RESID 69 (N): C 174.510 174.510 175.149 -0.639 RESID 69 (N): CA 53.187 53.187 53.753 -0.566 RESID 69 (N): CB 38.728 38.728 37.703 1.025 RESID 69 (N): H 8.485 8.485 8.621 -0.136 RESID 70 (Y): N 120.850 120.850 118.419 2.431 RESID 70 (Y): HA 4.673 4.673 4.384 0.289 RESID 70 (Y): C 175.380 175.380 174.272 1.108 RESID 70 (Y): CA 57.518 57.518 59.052 -1.534 RESID 70 (Y): CB 40.697 40.697 38.709 1.988 RESID 70 (Y): H 7.906 7.906 8.100 -0.194 RESID 71 (Q): N 127.817 127.817 116.733 11.084 RESID 71 (Q): HA 3.020 3.020 4.234 -1.214 RESID 71 (Q): C 175.450 175.450 176.701 -1.251 RESID 71 (Q): CA 59.286 59.286 53.644 5.642 RESID 71 (Q): CB 25.185 25.185 31.537 -6.352 RESID 71 (Q): H 9.200 9.200 7.396 1.804 RESID 72 (F): N 121.430 121.430 119.442 1.988 RESID 72 (F): HA 5.064 5.064 4.603 0.461 RESID 72 (F): C 176.550 176.550 176.080 0.470 RESID 72 (F): CA 52.341 52.341 57.970 -5.629 RESID 72 (F): CB 37.731 37.731 37.195 0.536 RESID 72 (F): H 8.378 8.378 8.852 -0.474 RESID 73 (T): N 121.742 121.742 116.847 4.895 RESID 73 (T): HA 4.176 4.176 4.234 -0.058 RESID 73 (T): C 175.710 175.710 175.178 0.532 RESID 73 (T): CA 68.104 68.104 64.164 3.940 RESID 73 (T): CB 69.543 69.543 68.510 1.033 RESID 73 (T): H 8.853 8.853 7.858 0.995 RESID 74 (N): N 117.260 117.260 119.823 -2.563 RESID 74 (N): HA 5.081 5.081 4.810 0.271 RESID 74 (N): C 176.690 176.690 176.174 0.516 RESID 74 (N): CA 52.326 52.326 51.916 0.410 RESID 74 (N): CB 39.614 39.614 38.151 1.463 RESID 74 (N): H 9.807 9.807 7.806 2.001 RESID 75 (L): N 122.386 122.386 119.980 2.406 RESID 75 (L): HA 3.455 3.455 4.117 -0.662 RESID 75 (L): C 176.090 176.090 177.001 -0.911 RESID 75 (L): CA 57.548 57.548 55.828 1.720 RESID 75 (L): CB 41.058 41.058 41.080 -0.022 RESID 75 (L): H 7.781 7.781 7.391 0.390 RESID 76 (K): N 112.361 112.361 116.490 -4.129 RESID 76 (K): HA 4.299 4.299 4.123 0.176 RESID 76 (K): C 175.780 175.780 177.589 -1.809 RESID 76 (K): CA 57.627 57.627 58.168 -0.541 RESID 76 (K): CB 31.550 31.550 32.196 -0.646 RESID 76 (K): H 7.503 7.503 7.449 0.054 RESID 77 (A): N 123.518 123.518 121.825 1.693 RESID 77 (A): HA 4.260 4.260 4.241 0.019 RESID 77 (A): C 178.480 178.480 177.323 1.157 RESID 77 (A): CA 53.030 53.030 52.684 0.346 RESID 77 (A): CB 19.412 19.412 18.763 0.649 RESID 77 (A): H 7.872 7.872 7.592 0.280 RESID 78 (A): N 120.458 120.458 119.340 1.118 RESID 78 (A): HA 4.088 4.088 4.381 -0.293 RESID 78 (A): C 174.780 174.780 176.050 -1.270 RESID 78 (A): CA 51.953 51.953 51.227 0.726 RESID 78 (A): CB 19.194 19.194 20.749 -1.555 RESID 78 (A): H 8.077 8.077 7.515 0.562 RESID 79 (K): N 116.811 116.811 117.894 -1.083 RESID 79 (K): HA 4.577 4.577 4.732 -0.155 RESID 79 (K): C 176.560 176.560 176.819 -0.259 RESID 79 (K): CA 54.039 54.039 54.700 -0.661 RESID 79 (K): CB 35.860 35.860 34.874 0.986 RESID 79 (K): H 8.397 8.397 8.191 0.206 RESID 80 (K): N 120.563 120.563 120.067 0.496 RESID 80 (K): HA 3.604 3.604 4.596 -0.992 RESID 80 (K): C 177.710 177.710 176.332 1.378 RESID 80 (K): CA 59.783 59.783 57.751 2.032 RESID 80 (K): CB 31.520 31.520 31.729 -0.209 RESID 80 (K): H 8.574 8.574 8.762 -0.188 RESID 81 (G): N 114.630 114.630 106.011 8.619 RESID 81 (G): C 174.530 174.530 173.723 0.807 RESID 81 (G): CA 45.080 45.080 44.666 0.414 RESID 81 (G): H 9.240 9.240 7.929 1.311 RESID 82 (S): N 119.022 119.022 116.280 2.742 RESID 82 (S): HA 4.285 4.285 4.671 -0.386 RESID 82 (S): C 173.990 173.990 173.190 0.800 RESID 82 (S): CA 61.863 61.863 57.749 4.114 RESID 82 (S): CB 63.409 63.409 64.791 -1.382 RESID 82 (S): H 8.610 8.610 7.715 0.895 RESID 83 (M): N 122.063 122.063 120.787 1.276 RESID 83 (M): HA 5.123 5.123 4.809 0.314 RESID 83 (M): C 176.200 176.200 174.802 1.398 RESID 83 (M): CA 53.772 53.772 54.316 -0.544 RESID 83 (M): CB 32.105 32.105 33.706 -1.601 RESID 83 (M): H 8.486 8.486 8.611 -0.125 RESID 84 (V): N 121.268 121.268 124.895 -3.627 RESID 84 (V): HA 4.438 4.438 4.618 -0.180 RESID 84 (V): C 173.730 173.730 174.861 -1.131 RESID 84 (V): CA 60.769 60.769 61.236 -0.467 RESID 84 (V): CB 35.552 35.552 33.432 2.120 RESID 84 (V): H 8.784 8.784 9.038 -0.254 RESID 85 (Y): N 123.674 123.674 126.874 -3.200 RESID 85 (Y): HA 5.688 5.688 5.755 -0.067 RESID 85 (Y): C 174.790 174.790 174.979 -0.189 RESID 85 (Y): CA 55.812 55.812 56.257 -0.445 RESID 85 (Y): CB 40.740 40.740 41.764 -1.024 RESID 85 (Y): H 9.296 9.296 9.727 -0.431 RESID 86 (F): N 125.339 125.339 124.897 0.442 RESID 86 (F): HA 5.997 5.997 5.459 0.538 RESID 86 (F): C 173.530 173.530 173.922 -0.392 RESID 86 (F): CA 53.702 53.702 55.627 -1.925 RESID 86 (F): CB 42.873 42.873 42.094 0.778 RESID 86 (F): H 9.665 9.665 9.675 -0.010 RESID 87 (K): N 130.196 130.196 129.720 0.476 RESID 87 (K): HA 5.163 5.163 4.944 0.219 RESID 87 (K): C 175.040 175.040 175.218 -0.178 RESID 87 (K): CA 55.362 55.362 55.010 0.352 RESID 87 (K): CB 34.381 34.381 33.613 0.768 RESID 87 (K): H 9.434 9.434 9.148 0.286 RESID 88 (V): N 121.182 121.182 123.916 -2.734 RESID 88 (V): HA 4.374 4.374 4.792 -0.418 RESID 88 (V): C 175.770 175.770 176.350 -0.580 RESID 88 (V): CA 59.360 59.360 60.043 -0.683 RESID 88 (V): CB 33.952 33.952 31.447 2.505 RESID 88 (V): H 8.072 8.072 8.411 -0.339 RESID 89 (G): N 115.699 115.699 117.307 -1.608 RESID 89 (G): C 175.140 175.140 173.774 1.366 RESID 89 (G): CA 47.237 47.237 47.062 0.175 RESID 89 (G): H 9.071 9.071 9.049 0.022 RESID 90 (N): N 124.843 124.843 121.614 3.229 RESID 90 (N): HA 4.790 4.790 4.913 -0.123 RESID 90 (N): C 174.960 174.960 175.442 -0.482 RESID 90 (N): CA 53.126 53.126 52.970 0.156 RESID 90 (N): CB 38.672 38.672 40.643 -1.971 RESID 90 (N): H 9.015 9.015 8.400 0.615 RESID 91 (E): N 121.207 121.207 120.970 0.237 RESID 91 (E): HA 4.614 4.614 4.588 0.026 RESID 91 (E): C 175.740 175.740 174.672 1.068 RESID 91 (E): CA 55.763 55.763 55.536 0.227 RESID 91 (E): CB 32.505 32.505 32.459 0.047 RESID 91 (E): H 8.459 8.459 7.837 0.622 RESID 92 (T): N 120.456 120.456 115.419 5.037 RESID 92 (T): HA 4.662 4.662 5.149 -0.487 RESID 92 (T): C 174.150 174.150 173.750 0.400 RESID 92 (T): CA 62.719 62.719 61.242 1.477 RESID 92 (T): CB 69.590 69.590 71.313 -1.723 RESID 92 (T): H 8.755 8.755 8.398 0.357 RESID 93 (R): N 129.018 129.018 125.738 3.280 RESID 93 (R): HA 4.512 4.512 4.608 -0.096 RESID 93 (R): C 174.530 174.530 174.847 -0.317 RESID 93 (R): CA 56.040 56.040 54.205 1.835 RESID 93 (R): CB 32.703 32.703 33.020 -0.317 RESID 93 (R): H 9.333 9.333 9.082 0.251 RESID 94 (K): N 122.361 122.361 121.947 0.414 RESID 94 (K): HA 5.116 5.116 5.307 -0.191 RESID 94 (K): C 174.680 174.680 175.439 -0.759 RESID 94 (K): CA 55.194 55.194 55.120 0.074 RESID 94 (K): CB 35.582 35.582 34.240 1.342 RESID 94 (K): H 8.415 8.415 8.541 -0.126 RESID 95 (Y): N 119.716 119.716 122.551 -2.835 RESID 95 (Y): HA 5.068 5.068 5.300 -0.232 RESID 95 (Y): C 173.340 173.340 174.766 -1.426 RESID 95 (Y): CA 55.226 55.226 56.639 -1.413 RESID 95 (Y): CB 43.500 43.500 42.454 1.046 RESID 95 (Y): H 9.063 9.063 9.307 -0.244 RESID 96 (K): N 119.676 119.676 121.642 -1.966 RESID 96 (K): HA 5.110 5.110 5.190 -0.080 RESID 96 (K): C 176.800 176.800 176.547 0.253 RESID 96 (K): CA 54.248 54.248 54.116 0.132 RESID 96 (K): CB 36.440 36.440 34.742 1.698 RESID 96 (K): H 8.997 8.997 9.115 -0.118 RESID 97 (M): N 125.305 125.305 128.244 -2.939 RESID 97 (M): HA 4.566 4.566 5.059 -0.493 RESID 97 (M): C 176.090 176.090 176.430 -0.340 RESID 97 (M): CA 57.123 57.123 55.618 1.505 RESID 97 (M): CB 32.490 32.490 30.240 2.250 RESID 97 (M): H 9.234 9.234 8.912 0.322 RESID 98 (T): N 120.886 120.886 115.299 5.587 RESID 98 (T): HA 4.569 4.569 4.185 0.384 RESID 98 (T): C 173.850 173.850 175.634 -1.784 RESID 98 (T): CA 62.730 62.730 64.687 -1.957 RESID 98 (T): CB 70.844 70.844 69.075 1.769 RESID 98 (T): H 10.168 10.168 8.429 1.739 RESID 99 (S): N 115.211 115.211 118.227 -3.016 RESID 99 (S): HA 4.632 4.632 4.789 -0.157 RESID 99 (S): CA 58.227 58.227 57.736 0.491 RESID 99 (S): CB 64.728 64.728 65.381 -0.653 RESID 99 (S): H 7.853 7.853 8.309 -0.456 RESID 100 (I): N 125.517 125.517 125.402 0.115 RESID 100 (I): HA 4.702 4.702 5.111 -0.409 RESID 100 (I): C 175.820 175.820 175.486 0.334 RESID 100 (I): CA 61.004 61.004 61.011 -0.007 RESID 100 (I): CB 41.608 41.608 41.158 0.450 RESID 100 (I): H 8.117 8.117 8.910 -0.793 RESID 101 (R): N 124.429 124.429 126.858 -2.429 RESID 101 (R): HA 4.708 4.708 4.701 0.007 RESID 101 (R): C 173.570 173.570 174.047 -0.477 RESID 101 (R): CA 54.861 54.861 54.426 0.435 RESID 101 (R): CB 33.844 33.844 35.197 -1.353 RESID 101 (R): H 8.805 8.805 9.066 -0.261 RESID 102 (D): N 121.743 121.743 122.702 -0.959 RESID 102 (D): HA 5.265 5.265 5.159 0.106 RESID 102 (D): C 175.910 175.910 175.652 0.258 RESID 102 (D): CA 54.192 54.192 54.137 0.055 RESID 102 (D): CB 42.057 42.057 41.738 0.319 RESID 102 (D): H 8.393 8.393 8.579 -0.186 RESID 103 (V): N 123.458 123.458 123.247 0.211 RESID 103 (V): HA 4.753 4.753 4.525 0.228 RESID 103 (V): CA 60.180 60.180 60.368 -0.188 RESID 103 (V): CB 34.781 34.781 34.163 0.618 RESID 103 (V): H 9.200 9.200 8.551 0.649 RESID 105 (P): HA 4.388 4.388 4.498 -0.110 RESID 105 (P): CA 63.347 63.347 63.017 0.331 RESID 105 (P): CB 32.699 32.699 30.008 2.691 RESID 106 (T): N 100.190 100.190 117.577 -17.387 RESID 106 (T): HA 4.258 4.258 4.223 0.035 RESID 106 (T): C 175.040 175.040 174.800 0.240 RESID 106 (T): CA 60.672 60.672 62.968 -2.296 RESID 106 (T): CB 68.779 68.779 69.475 -0.696 RESID 106 (T): H 6.681 6.681 7.917 -1.236 RESID 107 (D): N 126.302 126.302 123.769 2.533 RESID 107 (D): HA 4.960 4.960 4.464 0.496 RESID 107 (D): C 176.660 176.660 176.340 0.320 RESID 107 (D): CA 55.029 55.029 54.548 0.481 RESID 107 (D): CB 39.480 39.480 41.741 -2.261 RESID 107 (D): H 7.671 7.671 8.466 -0.795 RESID 108 (V): N 116.378 116.378 120.484 -4.106 RESID 108 (V): HA 3.949 3.949 4.170 -0.222 RESID 108 (V): C 177.490 177.490 175.742 1.748 RESID 108 (V): CA 63.284 63.284 62.593 0.691 RESID 108 (V): CB 31.781 31.781 32.741 -0.960 RESID 108 (V): H 8.066 8.066 8.283 -0.216 RESID 109 (E): HA 4.260 4.260 4.056 0.204 RESID 109 (E): C 176.140 176.140 177.640 -1.500 RESID 109 (E): CA 58.060 58.060 58.328 -0.267 RESID 109 (E): CB 28.643 28.643 27.626 1.017 RESID 109 (E): H 9.121 9.121 8.681 0.440 RESID 110 (V): N 116.420 116.420 115.691 0.729 RESID 110 (V): HA 3.893 3.893 3.986 -0.093 RESID 110 (V): C 176.870 176.870 176.456 0.414 RESID 110 (V): CA 63.867 63.867 64.785 -0.918 RESID 110 (V): CB 31.664 31.664 31.407 0.257 RESID 110 (V): H 7.585 7.585 7.558 0.027 RESID 111 (L): N 119.022 119.022 121.186 -2.164 RESID 111 (L): HA 4.206 4.206 4.324 -0.118 RESID 111 (L): C 178.110 178.110 177.191 0.919 RESID 111 (L): CA 54.651 54.651 54.682 -0.031 RESID 111 (L): CB 41.509 41.509 40.672 0.837 RESID 112 (D): N 120.959 120.959 117.510 3.449 RESID 112 (D): HA 4.562 4.562 4.249 0.313 RESID 112 (D): C 177.040 177.040 175.176 1.864 RESID 112 (D): CA 55.007 55.007 55.452 -0.445 RESID 112 (D): CB 41.168 41.168 40.483 0.685 RESID 112 (D): H 7.628 7.628 7.637 -0.009 RESID 113 (E): N 120.673 120.673 114.554 6.119 RESID 113 (E): HA 4.638 4.638 3.914 0.724 RESID 113 (E): C 177.250 177.250 175.512 1.738 RESID 113 (E): CA 55.922 55.922 56.838 -0.916 RESID 113 (E): CB 31.638 31.638 28.057 3.581 RESID 113 (E): H 8.703 8.703 8.288 0.415 RESID 114 (Q): N 124.108 124.108 119.074 5.034 RESID 114 (Q): HA 4.357 4.357 4.230 0.127 RESID 114 (Q): C 175.220 175.220 175.896 -0.676 RESID 114 (Q): CA 53.657 53.657 55.940 -2.283 RESID 114 (Q): CB 28.340 28.340 28.058 0.282 RESID 114 (Q): H 8.516 8.516 8.317 0.199 RESID 115 (K): N 122.057 122.057 124.402 -2.345 RESID 115 (K): HA 4.021 4.021 4.513 -0.492 RESID 115 (K): CA 57.685 57.685 55.870 1.815 RESID 115 (K): CB 32.359 32.359 33.762 -1.403 RESID 115 (K): H 8.228 8.228 8.273 -0.045 RESID 116 (G): N 111.583 111.583 112.107 -0.524 RESID 116 (G): C 174.220 174.220 174.016 0.204 RESID 116 (G): CA 45.392 45.392 45.542 -0.150 RESID 116 (G): H 8.739 8.739 8.449 0.290 RESID 117 (K): N 119.104 119.104 122.409 -3.305 RESID 117 (K): HA 4.483 4.483 4.251 0.232 RESID 117 (K): C 176.280 176.280 177.460 -1.180 RESID 117 (K): CA 55.070 55.070 56.270 -1.200 RESID 117 (K): CB 33.843 33.843 33.341 0.502 RESID 117 (K): H 7.562 7.562 7.804 -0.242 RESID 118 (D): N 119.595 119.595 122.506 -2.911 RESID 118 (D): HA 4.581 4.581 4.436 0.145 RESID 118 (D): C 176.570 176.570 177.046 -0.476 RESID 118 (D): CA 54.828 54.828 56.322 -1.494 RESID 118 (D): CB 41.630 41.630 41.483 0.147 RESID 118 (D): H 8.163 8.163 8.733 -0.570 RESID 119 (K): N 121.920 121.920 120.641 1.279 RESID 119 (K): HA 4.652 4.652 4.617 0.035 RESID 119 (K): C 175.840 175.840 175.300 0.540 RESID 119 (K): CA 58.059 58.059 55.069 2.990 RESID 119 (K): CB 32.959 32.959 31.363 1.596 RESID 119 (K): H 8.935 8.935 8.455 0.480 RESID 120 (Q): N 116.152 116.152 121.414 -5.262 RESID 120 (Q): HA 5.746 5.746 4.742 1.004 RESID 120 (Q): C 174.440 174.440 174.330 0.110 RESID 120 (Q): CA 53.930 53.930 54.551 -0.621 RESID 120 (Q): CB 34.366 34.366 30.538 3.828 RESID 120 (Q): H 9.537 9.537 7.988 1.549 RESID 121 (L): N 121.469 121.469 123.977 -2.508 RESID 121 (L): HA 5.266 5.266 4.735 0.531 RESID 121 (L): C 176.490 176.490 174.988 1.502 RESID 121 (L): CA 52.743 52.743 53.533 -0.790 RESID 121 (L): CB 45.256 45.256 44.463 0.793 RESID 121 (L): H 8.921 8.921 8.798 0.123 RESID 122 (T): N 120.027 120.027 124.834 -4.807 RESID 122 (T): HA 4.549 4.549 4.493 0.056 RESID 122 (T): C 173.350 173.350 172.800 0.550 RESID 122 (T): CA 62.453 62.453 62.114 0.339 RESID 122 (T): CB 69.386 69.386 69.225 0.161 RESID 122 (T): H 8.981 8.981 8.782 0.199 RESID 123 (L): N 127.519 127.519 129.736 -2.217 RESID 123 (L): HA 5.304 5.304 4.940 0.364 RESID 123 (L): C 175.880 175.880 174.926 0.954 RESID 123 (L): CA 52.777 52.777 53.495 -0.718 RESID 123 (L): CB 41.165 41.165 44.181 -3.016 RESID 123 (L): H 9.465 9.465 8.951 0.514 RESID 124 (I): N 123.708 123.708 126.148 -2.440 RESID 124 (I): HA 4.986 4.986 4.458 0.527 RESID 124 (I): C 177.140 177.140 175.098 2.042 RESID 124 (I): CA 60.141 60.141 60.629 -0.488 RESID 124 (I): CB 42.304 42.304 38.508 3.796 RESID 124 (I): H 9.267 9.267 9.319 -0.052 RESID 125 (T): N 116.782 116.782 124.697 -7.915 RESID 125 (T): HA 5.172 5.172 4.917 0.255 RESID 125 (T): C 174.550 174.550 173.811 0.739 RESID 125 (T): CA 59.877 59.877 61.858 -1.981 RESID 125 (T): CB 70.597 70.597 68.601 1.996 RESID 125 (T): H 8.831 8.831 9.129 -0.298 RESID 126 (C): N 120.923 120.923 127.999 -7.076 RESID 126 (C): HA 4.542 4.542 4.498 0.044 RESID 126 (C): C 172.560 172.560 175.536 -2.976 RESID 126 (C): CA 55.046 55.046 60.243 -5.197 RESID 126 (C): CB 41.712 41.712 25.255 16.457 RESID 126 (C): H 8.194 8.194 9.181 -0.987 RESID 127 (D): N 120.945 120.945 125.657 -4.712 RESID 127 (D): HA 5.332 5.332 4.647 0.685 RESID 127 (D): C 174.530 174.530 176.403 -1.873 RESID 127 (D): CA 52.913 52.913 56.536 -3.623 RESID 127 (D): CB 45.333 45.333 41.968 3.365 RESID 127 (D): H 8.829 8.829 8.451 0.378 RESID 128 (D): N 120.123 120.123 118.797 1.326 RESID 128 (D): HA 4.360 4.360 4.733 -0.373 RESID 128 (D): C 174.820 174.820 174.590 0.230 RESID 128 (D): CA 54.949 54.949 53.661 1.288 RESID 128 (D): CB 39.459 39.459 41.608 -2.149 RESID 128 (D): H 9.271 9.271 7.869 1.402 RESID 129 (Y): N 123.570 123.570 126.817 -3.247 RESID 129 (Y): HA 3.753 3.753 4.716 -0.963 RESID 129 (Y): C 175.320 175.320 173.608 1.712 RESID 129 (Y): CA 59.258 59.258 56.820 2.438 RESID 129 (Y): CB 36.106 36.106 39.007 -2.901 RESID 129 (Y): H 8.498 8.498 8.458 0.040 RESID 130 (N): N 128.701 128.701 125.731 2.970 RESID 130 (N): HA 4.491 4.491 4.655 -0.164 RESID 130 (N): C 174.820 174.820 175.296 -0.476 RESID 130 (N): CA 51.459 51.459 52.219 -0.760 RESID 130 (N): CB 38.788 38.788 38.798 -0.011 RESID 130 (N): H 8.019 8.019 8.129 -0.110 RESID 131 (E): N 123.511 123.511 124.525 -1.014 RESID 131 (E): HA 3.685 3.685 4.014 -0.329 RESID 131 (E): C 177.710 177.710 177.359 0.351 RESID 131 (E): CA 58.127 58.127 58.294 -0.167 RESID 131 (E): CB 29.414 29.414 29.154 0.260 RESID 131 (E): H 8.694 8.694 8.325 0.369 RESID 132 (K): N 118.025 118.025 119.328 -1.303 RESID 132 (K): HA 4.129 4.129 4.101 0.028 RESID 132 (K): C 178.440 178.440 177.539 0.901 RESID 132 (K): CA 58.172 58.172 58.478 -0.306 RESID 132 (K): CB 32.291 32.291 32.640 -0.349 RESID 132 (K): H 8.108 8.108 7.801 0.307 RESID 133 (T): N 106.535 106.535 109.942 -3.407 RESID 133 (T): HA 4.261 4.261 4.386 -0.125 RESID 133 (T): C 176.430 176.430 173.611 2.819 RESID 133 (T): CA 61.154 61.154 62.285 -1.131 RESID 133 (T): CB 69.668 69.668 71.344 -1.676 RESID 133 (T): H 7.139 7.139 8.435 -1.296 RESID 134 (G): N 111.728 111.728 111.937 -0.209 RESID 134 (G): C 173.740 173.740 173.047 0.693 RESID 134 (G): CA 45.836 45.836 44.786 1.050 RESID 134 (G): H 8.343 8.343 8.069 0.274 RESID 135 (V): N 116.553 116.553 121.920 -5.367 RESID 135 (V): HA 4.249 4.249 3.987 0.262 RESID 135 (V): C 174.850 174.850 176.520 -1.670 RESID 135 (V): CA 60.267 60.267 60.190 0.077 RESID 135 (V): CB 35.118 35.118 33.351 1.767 RESID 135 (V): H 6.845 6.845 8.566 -1.721 RESID 136 (W): N 125.632 125.632 122.516 3.116 RESID 136 (W): HA 4.437 4.437 4.953 -0.516 RESID 136 (W): C 175.910 175.910 175.816 0.094 RESID 136 (W): CA 57.060 57.060 56.617 0.443 RESID 136 (W): CB 29.174 29.174 28.880 0.294 RESID 136 (W): H 8.546 8.546 7.636 0.910 RESID 137 (E): N 123.199 123.199 119.037 4.162 RESID 137 (E): HA 4.255 4.255 4.367 -0.112 RESID 137 (E): C 175.840 175.840 175.724 0.116 RESID 137 (E): CA 58.699 58.699 56.524 2.175 RESID 137 (E): CB 30.366 30.366 28.167 2.199 RESID 137 (E): H 8.371 8.371 7.936 0.435 RESID 138 (K): N 118.299 118.299 115.289 3.010 RESID 138 (K): HA 4.910 4.910 4.021 0.889 RESID 138 (K): C 177.520 177.520 175.054 2.466 RESID 138 (K): CA 55.263 55.263 58.013 -2.750 RESID 138 (K): CB 35.856 35.856 31.613 4.243 RESID 138 (K): H 8.423 8.423 7.743 0.680 RESID 139 (R): N 123.393 123.393 118.666 4.727 RESID 139 (R): HA 5.260 5.260 5.008 0.252 RESID 139 (R): C 175.220 175.220 175.599 -0.379 RESID 139 (R): CA 54.803 54.803 54.733 0.070 RESID 139 (R): CB 35.882 35.882 32.543 3.339 RESID 139 (R): H 8.655 8.655 8.508 0.147 RESID 140 (K): HA 4.929 4.929 4.420 0.509 RESID 140 (K): C 174.760 174.760 175.082 -0.322 RESID 140 (K): CA 55.507 55.507 55.934 -0.427 RESID 140 (K): CB 35.856 35.856 32.867 2.989 RESID 140 (K): H 8.420 8.420 8.765 -0.345 RESID 141 (I): N 118.091 118.091 126.475 -8.384 RESID 141 (I): HA 5.385 5.385 4.635 0.750 RESID 141 (I): C 173.910 173.910 174.387 -0.477 RESID 141 (I): CA 58.544 58.544 59.111 -0.568 RESID 141 (I): CB 40.349 40.349 37.681 2.668 RESID 141 (I): H 8.837 8.837 8.844 -0.007 RESID 142 (F): N 125.366 125.366 129.646 -4.280 RESID 142 (F): HA 4.901 4.901 5.490 -0.589 RESID 142 (F): C 174.680 174.680 172.840 1.840 RESID 142 (F): CA 55.861 55.861 54.996 0.865 RESID 142 (F): CB 39.423 39.423 42.590 -3.167 RESID 142 (F): H 9.389 9.389 8.958 0.431 RESID 143 (V): N 123.641 123.641 128.867 -5.226 RESID 143 (V): HA 4.904 4.904 4.618 0.286 RESID 143 (V): C 174.780 174.780 173.946 0.834 RESID 143 (V): CA 61.262 61.262 59.900 1.362 RESID 143 (V): CB 33.464 33.464 33.867 -0.403 RESID 143 (V): H 9.194 9.194 9.037 0.157 RESID 144 (A): N 131.115 131.115 130.120 0.995 RESID 144 (A): HA 5.314 5.314 5.553 -0.239 RESID 144 (A): C 175.610 175.610 175.862 -0.252 RESID 144 (A): CA 49.848 49.848 49.410 0.438 RESID 144 (A): CB 22.243 22.243 22.663 -0.420 RESID 144 (A): H 9.148 9.148 8.557 0.591 RESID 145 (T): N 118.525 118.525 114.849 3.676 RESID 145 (T): HA 4.980 4.980 4.811 0.169 RESID 145 (T): C 174.760 174.760 173.472 1.288 RESID 145 (T): CA 62.232 62.232 60.017 2.215 RESID 145 (T): CB 70.337 70.337 70.904 -0.567 RESID 145 (T): H 8.705 8.705 8.697 0.008 RESID 146 (E): N 128.082 128.082 129.231 -1.149 RESID 146 (E): HA 4.148 4.148 4.068 0.080 RESID 146 (E): C 175.630 175.630 175.600 0.030 RESID 146 (E): CA 57.610 57.610 57.492 0.118 RESID 146 (E): CB 30.350 30.350 30.169 0.181 RESID 146 (E): H 9.217 9.217 8.244 0.973 RESID 147 (V): N 124.620 124.620 124.937 -0.317 RESID 147 (V): HA 4.252 4.252 4.338 -0.086 RESID 147 (V): C 174.650 174.650 174.842 -0.192 RESID 147 (V): CA 61.006 61.006 60.460 0.546 RESID 147 (V): CB 33.785 33.785 34.076 -0.291 RESID 147 (V): H 8.184 8.184 8.554 -0.370 N HA C CA CB H RESID 3 (A): 2.101 -0.221 0.969 0.620 0.906 0.681 RESID 4 (K): -1.561 -0.128 ----- 0.334 -2.045 0.177 RESID 5 (P): ----- 0.038 -0.440 0.022 0.155 ----- RESID 6 (Q): -2.031 -0.050 1.125 -0.520 0.873 0.051 RESID 7 (I): 3.338 -0.345 ----- 1.235 -0.453 0.103 RESID 8 (P): ----- -0.567 0.286 2.921 -1.288 ----- RESID 9 (K): 2.644 -0.005 1.325 0.163 0.022 -0.294 RESID 10 (D): -3.385 0.014 -0.217 -1.712 -0.449 -0.401 RESID 11 (K): 3.138 -0.611 -1.218 0.148 -1.338 0.026 RESID 12 (S): -1.990 -0.087 0.214 0.459 2.259 0.762 RESID 13 (K): 3.747 -0.029 -0.715 -0.685 0.109 0.084 RESID 14 (V): -5.656 -1.279 1.702 3.721 -0.157 -0.759 RESID 15 (A): -3.130 0.006 0.646 -0.494 1.643 1.612 RESID 16 (G): 1.140 ----- -1.568 1.281 ----- 0.222 RESID 17 (Y): -6.819 0.429 -0.236 -0.080 2.348 -0.016 RESID 18 (I): -4.372 0.334 -1.386 -2.294 2.552 0.934 RESID 19 (E): -3.120 -0.018 0.339 -0.252 0.358 -0.211 RESID 20 (I): -2.611 -0.239 ----- 0.259 -0.499 -0.354 RESID 21 (P): ----- 0.264 2.645 0.830 0.152 ----- RESID 22 (D): 0.282 -0.091 -0.951 0.947 -0.642 1.236 RESID 23 (A): -3.213 0.261 -1.379 -1.918 1.132 0.097 RESID 24 (D): 1.930 -0.011 -0.640 0.722 0.163 -0.150 RESID 25 (I): -2.973 0.271 1.799 0.188 0.645 -0.694 RESID 26 (K): 5.734 0.135 0.133 1.162 0.047 0.817 RESID 27 (E): 0.902 0.356 ----- -0.311 3.826 0.895 RESID 28 (P): ----- 0.265 -1.127 -0.912 0.637 ----- RESID 29 (V): -1.076 0.274 0.535 -1.365 -0.192 -0.230 RESID 30 (Y): 2.925 -0.326 ----- 2.685 -0.292 0.370 RESID 31 (P): ----- 0.591 -1.183 0.489 1.394 ----- RESID 32 (G): -2.052 ----- 0.801 -0.767 ----- 0.472 RESID 33 (P): ----- -0.732 -0.500 -0.771 5.051 ----- RESID 34 (A): 3.308 0.347 -0.174 -1.382 0.802 -0.768 RESID 35 (T): 3.508 0.097 ----- 0.060 -0.773 -0.049 RESID 36 (P): ----- 0.112 0.344 0.846 -0.027 ----- RESID 37 (E): -1.530 -0.019 -0.124 0.193 0.614 -0.449 RESID 38 (Q): 5.468 0.297 0.458 0.946 0.345 0.087 RESID 39 (L): -1.644 0.276 0.470 -0.337 -0.282 0.250 RESID 40 (N): -1.121 0.024 0.834 0.102 -0.210 -0.408 RESID 41 (R): 3.279 -0.285 0.839 1.099 -1.389 0.416 RESID 42 (G): 0.361 ----- -1.370 0.659 ----- 0.124 RESID 43 (V): -5.218 -0.957 0.985 1.188 -4.442 0.162 RESID 44 (S): -1.465 0.212 -0.013 2.135 2.427 -0.813 RESID 45 (F): -0.599 0.199 -1.033 1.070 -0.900 -0.262 RESID 46 (A): -2.875 -0.513 2.281 2.790 -1.010 -0.755 RESID 47 (E): -3.587 0.259 -1.098 -1.716 3.340 0.843 RESID 48 (E): -0.541 -0.511 0.712 0.033 0.134 0.467 RESID 49 (N): -1.254 -0.030 0.712 -0.597 -1.833 0.111 RESID 50 (E): -4.160 -0.399 -1.069 0.519 -1.133 -1.833 RESID 51 (S): 6.977 0.016 0.270 -1.716 0.173 1.444 RESID 52 (L): 0.098 0.095 -0.314 -1.411 -1.885 0.127 RESID 53 (D): 4.426 0.327 0.183 -0.083 0.662 0.085 RESID 54 (D): 3.312 -0.162 -0.516 1.098 -1.921 -0.277 RESID 55 (Q): -0.372 -0.129 -0.797 0.469 -2.690 ----- RESID 56 (N): -2.273 0.029 0.371 -0.890 0.298 0.995 RESID 57 (I): 7.326 0.254 -0.660 0.559 0.232 0.353 RESID 58 (S): -0.574 0.781 1.100 -0.211 0.879 -0.358 RESID 59 (I): 2.160 -0.310 -1.441 1.147 2.585 0.101 RESID 60 (A): 0.725 0.192 -1.543 -0.257 0.627 -0.078 RESID 61 (G): -7.291 ----- 0.043 -0.011 ----- -1.169 RESID 62 (H): 3.729 -0.996 0.487 2.499 -0.092 0.994 RESID 63 (T): 9.579 0.273 -0.786 -2.661 -2.525 ----- RESID 64 (F): 6.809 0.218 0.820 -1.122 -0.041 1.016 RESID 65 (I): -1.384 0.269 0.630 -0.341 0.107 1.024 RESID 66 (D): -2.268 -0.004 -0.498 -1.882 -0.914 0.106 RESID 67 (R): 0.269 0.164 -2.107 0.343 2.465 -0.520 RESID 68 (P): ----- -0.218 -0.796 -0.346 0.127 ----- RESID 69 (N): -2.384 0.241 -0.639 -0.566 1.025 -0.136 RESID 70 (Y): 2.431 0.289 1.108 -1.534 1.988 -0.194 RESID 71 (Q): 11.084 -1.214 -1.251 5.642 -6.352 1.804 RESID 72 (F): 1.988 0.461 0.470 -5.629 0.536 -0.474 RESID 73 (T): 4.895 -0.058 0.532 3.940 1.033 0.995 RESID 74 (N): -2.563 0.271 0.516 0.410 1.463 2.001 RESID 75 (L): 2.406 -0.662 -0.911 1.720 -0.022 0.390 RESID 76 (K): -4.129 0.176 -1.809 -0.541 -0.646 0.054 RESID 77 (A): 1.693 0.019 1.157 0.346 0.649 0.280 RESID 78 (A): 1.118 -0.293 -1.270 0.726 -1.555 0.562 RESID 79 (K): -1.083 -0.155 -0.259 -0.661 0.986 0.206 RESID 80 (K): 0.496 -0.992 1.378 2.032 -0.209 -0.188 RESID 81 (G): 8.619 ----- 0.807 0.414 ----- 1.311 RESID 82 (S): 2.742 -0.386 0.800 4.114 -1.382 0.895 RESID 83 (M): 1.276 0.314 1.398 -0.544 -1.601 -0.125 RESID 84 (V): -3.627 -0.180 -1.131 -0.467 2.120 -0.254 RESID 85 (Y): -3.200 -0.067 -0.189 -0.445 -1.024 -0.431 RESID 86 (F): 0.442 0.538 -0.392 -1.925 0.778 -0.010 RESID 87 (K): 0.476 0.219 -0.178 0.352 0.768 0.286 RESID 88 (V): -2.734 -0.418 -0.580 -0.683 2.505 -0.339 RESID 89 (G): -1.608 ----- 1.366 0.175 ----- 0.022 RESID 90 (N): 3.229 -0.123 -0.482 0.156 -1.971 0.615 RESID 91 (E): 0.237 0.026 1.068 0.227 0.047 0.622 RESID 92 (T): 5.037 -0.487 0.400 1.477 -1.723 0.357 RESID 93 (R): 3.280 -0.096 -0.317 1.835 -0.317 0.251 RESID 94 (K): 0.414 -0.191 -0.759 0.074 1.342 -0.126 RESID 95 (Y): -2.835 -0.232 -1.426 -1.413 1.046 -0.244 RESID 96 (K): -1.966 -0.080 0.253 0.132 1.698 -0.118 RESID 97 (M): -2.939 -0.493 -0.340 1.505 2.250 0.322 RESID 98 (T): 5.587 0.384 -1.784 -1.957 1.769 1.739 RESID 99 (S): -3.016 -0.157 ----- 0.491 -0.653 -0.456 RESID 100 (I): 0.115 -0.409 0.334 -0.007 0.450 -0.793 RESID 101 (R): -2.429 0.007 -0.477 0.435 -1.353 -0.261 RESID 102 (D): -0.959 0.106 0.258 0.055 0.319 -0.186 RESID 103 (V): 0.211 0.228 ----- -0.188 0.618 0.649 RESID 105 (P): ----- -0.110 ----- 0.331 2.691 ----- RESID 106 (T): -17.387 0.035 0.240 -2.296 -0.696 -1.236 RESID 107 (D): 2.533 0.496 0.320 0.481 -2.261 -0.795 RESID 108 (V): -4.106 -0.222 1.748 0.691 -0.960 -0.216 RESID 109 (E): ----- 0.204 -1.500 -0.267 1.017 0.440 RESID 110 (V): 0.729 -0.093 0.414 -0.918 0.257 0.027 RESID 111 (L): -2.164 -0.118 0.919 -0.031 0.837 ----- RESID 112 (D): 3.449 0.313 1.864 -0.445 0.685 -0.009 RESID 113 (E): 6.119 0.724 1.738 -0.916 3.581 0.415 RESID 114 (Q): 5.034 0.127 -0.676 -2.283 0.282 0.199 RESID 115 (K): -2.345 -0.492 ----- 1.815 -1.403 -0.045 RESID 116 (G): -0.524 ----- 0.204 -0.150 ----- 0.290 RESID 117 (K): -3.305 0.232 -1.180 -1.200 0.502 -0.242 RESID 118 (D): -2.911 0.145 -0.476 -1.494 0.147 -0.570 RESID 119 (K): 1.279 0.035 0.540 2.990 1.596 0.480 RESID 120 (Q): -5.262 1.004 0.110 -0.621 3.828 1.549 RESID 121 (L): -2.508 0.531 1.502 -0.790 0.793 0.123 RESID 122 (T): -4.807 0.056 0.550 0.339 0.161 0.199 RESID 123 (L): -2.217 0.364 0.954 -0.718 -3.016 0.514 RESID 124 (I): -2.440 0.527 2.042 -0.488 3.796 -0.052 RESID 125 (T): -7.915 0.255 0.739 -1.981 1.996 -0.298 RESID 126 (C): -7.076 0.044 -2.976 -5.197 16.457 -0.987 RESID 127 (D): -4.712 0.685 -1.873 -3.623 3.365 0.378 RESID 128 (D): 1.326 -0.373 0.230 1.288 -2.149 1.402 RESID 129 (Y): -3.247 -0.963 1.712 2.438 -2.901 0.040 RESID 130 (N): 2.970 -0.164 -0.476 -0.760 -0.011 -0.110 RESID 131 (E): -1.014 -0.329 0.351 -0.167 0.260 0.369 RESID 132 (K): -1.303 0.028 0.901 -0.306 -0.349 0.307 RESID 133 (T): -3.407 -0.125 2.819 -1.131 -1.676 -1.296 RESID 134 (G): -0.209 ----- 0.693 1.050 ----- 0.274 RESID 135 (V): -5.367 0.262 -1.670 0.077 1.767 -1.721 RESID 136 (W): 3.116 -0.516 0.094 0.443 0.294 0.910 RESID 137 (E): 4.162 -0.112 0.116 2.175 2.199 0.435 RESID 138 (K): 3.010 0.889 2.466 -2.750 4.243 0.680 RESID 139 (R): 4.727 0.252 -0.379 0.070 3.339 0.147 RESID 140 (K): ----- 0.509 -0.322 -0.427 2.989 -0.345 RESID 141 (I): -8.384 0.750 -0.477 -0.568 2.668 -0.007 RESID 142 (F): -4.280 -0.589 1.840 0.865 -3.167 0.431 RESID 143 (V): -5.226 0.286 0.834 1.362 -0.403 0.157 RESID 144 (A): 0.995 -0.239 -0.252 0.438 -0.420 0.591 RESID 145 (T): 3.676 0.169 1.288 2.215 -0.567 0.008 RESID 146 (E): -1.149 0.080 0.030 0.118 0.181 0.973 RESID 147 (V): -0.317 -0.086 -0.192 0.546 -0.291 -0.370 DATA CS_STAT_INFO N RMS: 3.954 ppm Count: 133 Average Difference: 0.234 +/- 3.962 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 153 Average Difference: 0.031 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 135 Average Difference: -0.081 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 145 Average Difference: -0.064 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 2.247 ppm Count: 137 Average Difference: -0.405 +/- 2.218 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 132 Average Difference: -0.140 +/- 0.660 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.469 -0.101 RESID 2 (Q): C 175.240 175.240 175.162 0.078 RESID 2 (Q): CA 55.688 55.688 55.405 0.283 RESID 2 (Q): CB 29.642 29.642 27.950 1.692 RESID 3 (A): N 126.679 126.679 127.619 -0.940 RESID 3 (A): HA 4.311 4.311 4.309 0.002 RESID 3 (A): C 177.330 177.330 176.809 0.521 RESID 3 (A): CA 52.309 52.309 51.966 0.343 RESID 3 (A): CB 19.368 19.368 19.350 0.018 RESID 3 (A): H 8.499 8.499 8.414 0.085 RESID 4 (K): N 122.322 122.322 124.948 -2.626 RESID 4 (K): HA 4.563 4.563 4.413 0.150 RESID 4 (K): CA 54.090 54.090 54.340 -0.250 RESID 4 (K): CB 32.376 32.376 32.105 0.271 RESID 4 (K): H 8.319 8.319 8.428 -0.109 RESID 5 (P): HA 4.440 4.440 4.315 0.125 RESID 5 (P): C 175.750 175.750 175.713 0.037 RESID 5 (P): CA 63.027 63.027 63.577 -0.550 RESID 5 (P): CB 32.097 32.097 31.449 0.648 RESID 6 (Q): N 118.538 118.538 121.459 -2.921 RESID 6 (Q): HA 4.575 4.575 4.585 -0.010 RESID 6 (Q): C 175.530 175.530 174.004 1.526 RESID 6 (Q): CA 54.046 54.046 54.702 -0.656 RESID 6 (Q): CB 32.079 32.079 31.781 0.298 RESID 6 (Q): H 8.300 8.300 7.999 0.301 RESID 7 (I): N 125.023 125.023 123.978 1.045 RESID 7 (I): HA 4.251 4.251 4.587 -0.336 RESID 7 (I): CA 60.105 60.105 58.867 1.238 RESID 7 (I): CB 38.994 38.994 38.584 0.410 RESID 7 (I): H 8.583 8.583 8.819 -0.236 RESID 8 (P): HA 4.259 4.259 4.751 -0.492 RESID 8 (P): C 176.970 176.970 175.813 1.157 RESID 8 (P): CA 64.933 64.933 61.793 3.140 RESID 8 (P): CB 32.197 32.197 32.966 -0.769 RESID 9 (K): N 119.660 119.660 116.839 2.821 RESID 9 (K): HA 4.270 4.270 4.328 -0.058 RESID 9 (K): C 177.250 177.250 176.105 1.145 RESID 9 (K): CA 56.435 56.435 56.367 0.068 RESID 9 (K): CB 32.530 32.530 32.770 -0.240 RESID 9 (K): H 8.225 8.225 8.253 -0.028 RESID 10 (D): N 118.815 118.815 120.843 -2.028 RESID 10 (D): HA 4.604 4.604 4.677 -0.073 RESID 10 (D): C 176.650 176.650 176.504 0.146 RESID 10 (D): CA 53.190 53.190 54.559 -1.369 RESID 10 (D): CB 41.349 41.349 41.740 -0.391 RESID 10 (D): H 7.431 7.431 7.838 -0.407 RESID 11 (K): N 124.165 124.165 120.717 3.448 RESID 11 (K): HA 3.907 3.907 4.645 -0.738 RESID 11 (K): C 175.770 175.770 177.102 -1.332 RESID 11 (K): CA 58.103 58.103 57.078 1.025 RESID 11 (K): CB 31.758 31.758 33.186 -1.428 RESID 11 (K): H 8.493 8.493 8.544 -0.051 RESID 12 (S): N 111.394 111.394 113.180 -1.786 RESID 12 (S): HA 4.303 4.303 4.532 -0.229 RESID 12 (S): C 174.080 174.080 173.767 0.313 RESID 12 (S): CA 58.527 58.527 57.706 0.821 RESID 12 (S): CB 64.762 64.762 63.288 1.474 RESID 12 (S): H 8.678 8.678 8.159 0.519 RESID 13 (K): N 124.407 124.407 121.863 2.544 RESID 13 (K): HA 4.517 4.517 4.547 -0.030 RESID 13 (K): C 174.050 174.050 174.808 -0.758 RESID 13 (K): CA 54.713 54.713 54.514 0.199 RESID 13 (K): CB 33.820 33.820 33.846 -0.026 RESID 13 (K): H 7.620 7.620 7.588 0.032 RESID 14 (V): N 119.792 119.792 123.909 -4.117 RESID 14 (V): HA 2.900 2.900 3.959 -1.059 RESID 14 (V): C 176.720 176.720 175.588 1.132 RESID 14 (V): CA 63.991 63.991 60.967 3.024 RESID 14 (V): CB 32.697 32.697 31.740 0.957 RESID 14 (V): H 7.821 7.821 8.641 -0.820 RESID 15 (A): N 128.347 128.347 130.472 -2.125 RESID 15 (A): HA 4.401 4.401 4.353 0.048 RESID 15 (A): C 176.960 176.960 176.845 0.115 RESID 15 (A): CA 52.340 52.340 52.992 -0.652 RESID 15 (A): CB 21.979 21.979 19.924 2.055 RESID 15 (A): H 9.307 9.307 8.805 0.502 RESID 16 (G): N 104.404 104.404 103.260 1.144 RESID 16 (G): C 170.170 170.170 171.531 -1.361 RESID 16 (G): CA 45.522 45.522 45.158 0.364 RESID 16 (G): H 7.405 7.405 7.160 0.245 RESID 17 (Y): N 117.528 117.528 120.378 -2.850 RESID 17 (Y): HA 5.285 5.285 4.991 0.294 RESID 17 (Y): C 174.370 174.370 174.507 -0.137 RESID 17 (Y): CA 57.439 57.439 57.802 -0.363 RESID 17 (Y): CB 42.924 42.924 40.789 2.135 RESID 17 (Y): H 8.917 8.917 8.979 -0.062 RESID 18 (I): N 123.131 123.131 127.055 -3.924 RESID 18 (I): HA 5.575 5.575 5.266 0.309 RESID 18 (I): C 172.860 172.860 174.126 -1.266 RESID 18 (I): CA 57.480 57.480 59.301 -1.821 RESID 18 (I): CB 42.581 42.581 40.253 2.328 RESID 18 (I): H 9.468 9.468 8.683 0.785 RESID 19 (E): N 126.401 126.401 129.453 -3.052 RESID 19 (E): HA 5.481 5.481 5.470 0.011 RESID 19 (E): C 175.910 175.910 175.348 0.562 RESID 19 (E): CA 54.340 54.340 54.577 -0.237 RESID 19 (E): CB 33.870 33.870 33.771 0.099 RESID 19 (E): H 9.336 9.336 9.151 0.185 RESID 20 (I): N 121.571 121.571 124.346 -2.775 RESID 20 (I): HA 4.995 4.995 4.890 0.105 RESID 20 (I): CA 58.423 58.423 58.374 0.049 RESID 20 (I): CB 39.658 39.658 39.591 0.067 RESID 20 (I): H 8.791 8.791 8.898 -0.107 RESID 21 (P): HA 4.597 4.597 4.370 0.227 RESID 21 (P): C 180.260 180.260 178.411 1.849 RESID 21 (P): CA 66.040 66.040 65.359 0.681 RESID 21 (P): CB 32.103 32.103 32.076 0.027 RESID 22 (D): N 118.233 118.233 116.960 1.273 RESID 22 (D): HA 4.430 4.430 4.389 0.041 RESID 22 (D): C 175.920 175.920 176.152 -0.232 RESID 22 (D): CA 56.904 56.904 56.670 0.233 RESID 22 (D): CB 40.129 40.129 39.995 0.134 RESID 22 (D): H 9.847 9.847 8.823 1.024 RESID 23 (A): N 117.465 117.465 117.391 0.074 RESID 23 (A): HA 4.514 4.514 4.362 0.152 RESID 23 (A): C 175.850 175.850 176.383 -0.533 RESID 23 (A): CA 50.045 50.045 50.981 -0.936 RESID 23 (A): CB 21.971 21.971 19.696 2.275 RESID 23 (A): H 7.499 7.499 7.361 0.138 RESID 24 (D): N 119.319 119.319 117.565 1.754 RESID 24 (D): HA 4.317 4.317 4.266 0.051 RESID 24 (D): C 174.610 174.610 175.784 -1.174 RESID 24 (D): CA 55.609 55.609 55.006 0.603 RESID 24 (D): CB 39.919 39.919 39.722 0.197 RESID 24 (D): H 8.103 8.103 7.513 0.590 RESID 25 (I): N 116.375 116.375 117.560 -1.185 RESID 25 (I): HA 4.414 4.414 3.885 0.529 RESID 25 (I): C 176.540 176.540 175.169 1.371 RESID 25 (I): CA 60.980 60.980 61.479 -0.499 RESID 25 (I): CB 40.753 40.753 38.429 2.324 RESID 25 (I): H 7.081 7.081 7.690 -0.609 RESID 26 (K): N 133.878 133.878 129.247 4.631 RESID 26 (K): HA 5.072 5.072 4.890 0.182 RESID 26 (K): C 175.010 175.010 174.147 0.863 RESID 26 (K): CA 56.936 56.936 56.027 0.909 RESID 26 (K): CB 33.730 33.730 33.931 -0.201 RESID 26 (K): H 9.440 9.440 8.077 1.363 RESID 27 (E): N 123.836 123.836 123.863 -0.027 RESID 27 (E): HA 5.242 5.242 5.039 0.203 RESID 27 (E): CA 52.440 52.440 53.401 -0.961 RESID 27 (E): CB 34.397 34.397 34.205 0.192 RESID 27 (E): H 8.941 8.941 8.300 0.641 RESID 28 (P): HA 4.269 4.269 4.301 -0.032 RESID 28 (P): C 174.590 174.590 175.622 -1.032 RESID 28 (P): CA 61.601 61.601 62.322 -0.721 RESID 28 (P): CB 32.693 32.693 32.233 0.460 RESID 29 (V): N 120.301 120.301 120.972 -0.671 RESID 29 (V): HA 4.224 4.224 4.283 -0.059 RESID 29 (V): C 174.930 174.930 175.014 -0.084 RESID 29 (V): CA 60.019 60.019 61.190 -1.171 RESID 29 (V): CB 33.542 33.542 32.611 0.930 RESID 29 (V): H 8.235 8.235 8.638 -0.403 RESID 30 (Y): N 127.543 127.543 126.348 1.195 RESID 30 (Y): HA 4.657 4.657 5.771 -1.114 RESID 30 (Y): CA 57.678 57.678 55.363 2.315 RESID 30 (Y): CB 38.442 38.442 40.199 -1.757 RESID 30 (Y): H 9.292 9.292 8.996 0.296 RESID 31 (P): HA 4.501 4.501 5.028 -0.527 RESID 31 (P): C 174.470 174.470 176.335 -1.865 RESID 31 (P): CA 63.901 63.901 62.646 1.255 RESID 31 (P): CB 33.651 33.651 33.882 -0.231 RESID 32 (G): N 106.993 106.993 106.541 0.452 RESID 32 (G): C 172.720 172.720 171.467 1.253 RESID 32 (G): CA 44.575 44.575 44.407 0.168 RESID 32 (G): H 8.701 8.701 7.972 0.729 RESID 33 (P): HA 4.037 4.037 4.481 -0.444 RESID 33 (P): C 176.030 176.030 176.487 -0.457 RESID 33 (P): CA 61.581 61.581 62.532 -0.951 RESID 33 (P): CB 35.019 35.019 32.023 2.996 RESID 34 (A): N 123.690 123.690 125.948 -2.258 RESID 34 (A): HA 4.280 4.280 4.898 -0.618 RESID 34 (A): C 176.520 176.520 177.760 -1.240 RESID 34 (A): CA 51.693 51.693 52.671 -0.978 RESID 34 (A): CB 17.899 17.899 18.520 -0.621 RESID 34 (A): H 7.422 7.422 8.591 -1.169 RESID 35 (T): N 113.816 113.816 116.128 -2.312 RESID 35 (T): HA 4.673 4.673 4.777 -0.104 RESID 35 (T): CA 59.592 59.592 58.903 0.689 RESID 35 (T): CB 68.387 68.387 69.286 -0.899 RESID 35 (T): H 7.732 7.732 8.066 -0.334 RESID 36 (P): HA 4.219 4.219 4.198 0.021 RESID 36 (P): C 178.690 178.690 178.809 -0.119 RESID 36 (P): CA 66.303 66.303 65.542 0.761 RESID 36 (P): CB 31.644 31.644 31.753 -0.109 RESID 37 (E): N 114.969 114.969 115.860 -0.891 RESID 37 (E): HA 3.994 3.994 3.982 0.012 RESID 37 (E): C 178.900 178.900 177.674 1.226 RESID 37 (E): CA 59.839 59.839 58.939 0.900 RESID 37 (E): CB 29.269 29.269 28.753 0.516 RESID 37 (E): H 8.375 8.375 8.839 -0.464 RESID 38 (Q): N 122.421 122.421 118.579 3.842 RESID 38 (Q): HA 4.414 4.414 4.075 0.339 RESID 38 (Q): C 178.920 178.920 178.674 0.246 RESID 38 (Q): CA 57.879 57.879 57.970 -0.091 RESID 38 (Q): CB 29.175 29.175 29.503 -0.328 RESID 38 (Q): H 7.766 7.766 7.373 0.393 RESID 39 (L): N 117.740 117.740 119.487 -1.747 RESID 39 (L): HA 4.669 4.669 4.279 0.390 RESID 39 (L): C 178.720 178.720 178.125 0.595 RESID 39 (L): CA 56.031 56.031 56.947 -0.916 RESID 39 (L): CB 41.341 41.341 41.601 -0.260 RESID 39 (L): H 8.370 8.370 8.396 -0.026 RESID 40 (N): N 115.479 115.479 116.442 -0.963 RESID 40 (N): HA 4.626 4.626 4.431 0.195 RESID 40 (N): C 177.680 177.680 177.010 0.670 RESID 40 (N): CA 54.958 54.958 55.380 -0.422 RESID 40 (N): CB 38.560 38.560 38.555 0.005 RESID 40 (N): H 7.433 7.433 7.685 -0.252 RESID 41 (R): N 121.156 121.156 118.029 3.127 RESID 41 (R): HA 3.960 3.960 4.304 -0.344 RESID 41 (R): C 176.820 176.820 175.590 1.230 RESID 41 (R): CA 58.090 58.090 56.568 1.522 RESID 41 (R): CB 29.361 29.361 30.770 -1.409 RESID 41 (R): H 7.729 7.729 7.712 0.017 RESID 42 (G): N 105.805 105.805 104.922 0.883 RESID 42 (G): C 171.230 171.230 172.860 -1.630 RESID 42 (G): CA 46.084 46.084 44.596 1.488 RESID 42 (G): H 7.796 7.796 7.527 0.269 RESID 43 (V): N 117.074 117.074 122.997 -5.923 RESID 43 (V): HA 3.742 3.742 4.421 -0.679 RESID 43 (V): C 175.310 175.310 175.497 -0.187 RESID 43 (V): CA 63.294 63.294 62.579 0.715 RESID 43 (V): CB 29.968 29.968 31.869 -1.901 RESID 43 (V): H 8.417 8.417 7.972 0.445 RESID 44 (S): N 117.433 117.433 120.035 -2.602 RESID 44 (S): HA 5.469 5.469 5.350 0.119 RESID 44 (S): C 173.830 173.830 173.498 0.332 RESID 44 (S): CA 57.576 57.576 56.902 0.674 RESID 44 (S): CB 68.363 68.363 67.227 1.136 RESID 44 (S): H 8.076 8.076 8.473 -0.397 RESID 45 (F): N 120.559 120.559 120.245 0.314 RESID 45 (F): HA 4.844 4.844 4.544 0.300 RESID 45 (F): C 175.380 175.380 175.823 -0.443 RESID 45 (F): CA 59.256 59.256 58.471 0.785 RESID 45 (F): CB 38.173 38.173 40.192 -2.019 RESID 45 (F): H 7.763 7.763 8.906 -1.143 RESID 46 (A): N 120.994 120.994 121.225 -0.231 RESID 46 (A): HA 3.851 3.851 4.527 -0.676 RESID 46 (A): C 179.960 179.960 176.646 3.314 RESID 46 (A): CA 55.518 55.518 51.738 3.780 RESID 46 (A): CB 18.536 18.536 20.017 -1.481 RESID 46 (A): H 7.802 7.802 8.370 -0.568 RESID 47 (E): N 115.261 115.261 117.677 -2.416 RESID 47 (E): HA 4.641 4.641 4.562 0.079 RESID 47 (E): C 176.610 176.610 175.761 0.849 RESID 47 (E): CA 54.572 54.572 55.270 -0.698 RESID 47 (E): CB 33.717 33.717 32.664 1.053 RESID 47 (E): H 9.045 9.045 7.937 1.108 RESID 48 (E): N 122.843 122.843 122.455 0.388 RESID 48 (E): HA 3.605 3.605 4.134 -0.529 RESID 48 (E): C 176.260 176.260 176.276 -0.016 RESID 48 (E): CA 58.659 58.659 57.378 1.281 RESID 48 (E): CB 30.345 30.345 30.343 0.001 RESID 48 (E): H 9.220 9.220 8.754 0.466 RESID 49 (N): N 114.278 114.278 118.050 -3.772 RESID 49 (N): HA 4.813 4.813 4.561 0.252 RESID 49 (N): C 174.530 174.530 175.432 -0.902 RESID 49 (N): CA 52.322 52.322 53.632 -1.310 RESID 49 (N): CB 37.179 37.179 39.023 -1.844 RESID 49 (N): H 8.288 8.288 7.910 0.378 RESID 50 (E): N 120.295 120.295 123.052 -2.757 RESID 50 (E): HA 4.248 4.248 4.329 -0.081 RESID 50 (E): C 173.650 173.650 175.415 -1.765 RESID 50 (E): CA 55.656 55.656 55.266 0.390 RESID 50 (E): CB 29.497 29.497 28.847 0.650 RESID 50 (E): H 6.604 6.604 8.658 -2.054 RESID 51 (S): N 120.204 120.204 117.733 2.471 RESID 51 (S): HA 4.711 4.711 4.549 0.162 RESID 51 (S): C 174.920 174.920 174.717 0.203 RESID 51 (S): CA 55.810 55.810 58.129 -2.319 RESID 51 (S): CB 65.607 65.607 63.561 2.046 RESID 51 (S): H 9.595 9.595 7.844 1.751 RESID 52 (L): N 123.411 123.411 123.082 0.329 RESID 52 (L): HA 4.295 4.295 4.441 -0.146 RESID 52 (L): C 177.180 177.180 176.426 0.754 RESID 52 (L): CA 55.921 55.921 55.073 0.848 RESID 52 (L): CB 40.169 40.169 42.008 -1.839 RESID 52 (L): H 8.778 8.778 8.319 0.459 RESID 53 (D): N 118.958 118.958 117.891 1.067 RESID 53 (D): HA 4.867 4.867 4.681 0.186 RESID 53 (D): C 176.010 176.010 174.868 1.142 RESID 53 (D): CA 54.281 54.281 52.783 1.498 RESID 53 (D): CB 41.950 41.950 41.095 0.855 RESID 53 (D): H 8.261 8.261 7.942 0.319 RESID 54 (D): N 122.643 122.643 118.834 3.809 RESID 54 (D): HA 4.392 4.392 4.723 -0.331 RESID 54 (D): C 176.670 176.670 176.340 0.330 RESID 54 (D): CA 55.256 55.256 53.056 2.200 RESID 54 (D): CB 40.519 40.519 42.678 -2.159 RESID 54 (D): H 7.326 7.326 7.580 -0.254 RESID 55 (Q): N 119.949 119.949 117.769 2.180 RESID 55 (Q): HA 3.992 3.992 4.358 -0.366 RESID 55 (Q): C 175.280 175.280 176.857 -1.577 RESID 55 (Q): CA 59.550 59.550 57.608 1.942 RESID 55 (Q): CB 26.428 26.428 29.754 -3.326 RESID 56 (N): N 115.264 115.264 119.900 -4.636 RESID 56 (N): HA 5.094 5.094 4.681 0.413 RESID 56 (N): C 175.060 175.060 174.315 0.745 RESID 56 (N): CA 51.118 51.118 51.498 -0.381 RESID 56 (N): CB 38.460 38.460 36.829 1.631 RESID 56 (N): H 9.272 9.272 8.141 1.131 RESID 57 (I): N 132.871 132.871 122.510 10.361 RESID 57 (I): HA 4.276 4.276 3.883 0.393 RESID 57 (I): C 174.360 174.360 175.004 -0.644 RESID 57 (I): CA 61.017 61.017 62.438 -1.421 RESID 57 (I): CB 38.941 38.941 37.243 1.698 RESID 57 (I): H 8.140 8.140 7.632 0.508 RESID 58 (S): N 123.550 123.550 124.315 -0.765 RESID 58 (S): HA 5.809 5.809 4.988 0.821 RESID 58 (S): C 174.820 174.820 173.851 0.969 RESID 58 (S): CA 57.523 57.523 57.397 0.126 RESID 58 (S): CB 64.172 64.172 63.420 0.752 RESID 58 (S): H 8.370 8.370 8.591 -0.221 RESID 59 (I): N 127.136 127.136 125.098 2.038 RESID 59 (I): HA 4.257 4.257 4.384 -0.127 RESID 59 (I): C 172.420 172.420 174.098 -1.678 RESID 59 (I): CA 61.282 61.282 59.931 1.351 RESID 59 (I): CB 42.311 42.311 40.142 2.169 RESID 59 (I): H 9.283 9.283 8.751 0.532 RESID 60 (A): N 129.776 129.776 128.465 1.311 RESID 60 (A): HA 5.626 5.626 4.786 0.840 RESID 60 (A): C 174.470 174.470 176.092 -1.622 RESID 60 (A): CA 49.721 49.721 50.251 -0.530 RESID 60 (A): CB 22.858 22.858 20.912 1.946 RESID 60 (A): H 9.194 9.194 9.075 0.119 RESID 61 (G): N 102.548 102.548 110.741 -8.193 RESID 61 (G): C 171.770 171.770 172.065 -0.295 RESID 61 (G): CA 44.378 44.378 43.599 0.779 RESID 61 (G): H 7.993 7.993 8.625 -0.632 RESID 62 (H): N 119.886 119.886 115.954 3.932 RESID 62 (H): HA 4.648 4.648 5.232 -0.584 RESID 62 (H): C 175.030 175.030 173.969 1.061 RESID 62 (H): CA 56.512 56.512 54.232 2.280 RESID 62 (H): CB 32.223 32.223 32.229 -0.006 RESID 62 (H): H 9.169 9.169 8.185 0.984 RESID 63 (T): N 125.520 125.520 113.865 11.655 RESID 63 (T): HA 4.789 4.789 4.790 -0.001 RESID 63 (T): C 172.790 172.790 173.954 -1.164 RESID 63 (T): CA 58.820 58.820 61.507 -2.687 RESID 63 (T): CB 68.221 68.221 70.046 -1.825 RESID 64 (F): N 125.400 125.400 125.883 -0.483 RESID 64 (F): HA 5.107 5.107 4.927 0.180 RESID 64 (F): C 175.960 175.960 175.102 0.858 RESID 64 (F): CA 55.653 55.653 55.511 0.142 RESID 64 (F): CB 42.154 42.154 41.588 0.566 RESID 64 (F): H 8.787 8.787 8.395 0.392 RESID 65 (I): N 121.692 121.692 125.090 -3.398 RESID 65 (I): HA 3.997 3.997 4.156 -0.159 RESID 65 (I): C 176.130 176.130 174.501 1.629 RESID 65 (I): CA 63.293 63.293 61.504 1.789 RESID 65 (I): CB 38.464 38.464 38.425 0.040 RESID 65 (I): H 8.731 8.731 9.099 -0.368 RESID 66 (D): N 117.254 117.254 120.243 -2.989 RESID 66 (D): HA 4.610 4.610 4.496 0.114 RESID 66 (D): C 175.730 175.730 174.374 1.356 RESID 66 (D): CA 54.001 54.001 52.459 1.542 RESID 66 (D): CB 40.467 40.467 40.349 0.118 RESID 66 (D): H 8.432 8.432 7.536 0.896 RESID 67 (R): N 119.705 119.705 123.013 -3.308 RESID 67 (R): HA 4.862 4.862 4.008 0.854 RESID 67 (R): C 172.710 172.710 174.579 -1.869 RESID 67 (R): CA 53.460 53.460 55.971 -2.511 RESID 67 (R): CB 32.134 32.134 27.902 4.232 RESID 67 (R): H 7.789 7.789 8.425 -0.636 RESID 68 (P): HA 4.332 4.332 4.533 -0.201 RESID 68 (P): C 176.880 176.880 177.599 -0.719 RESID 68 (P): CA 64.468 64.468 64.894 -0.426 RESID 68 (P): CB 32.411 32.411 32.032 0.379 RESID 69 (N): N 113.699 113.699 112.681 1.018 RESID 69 (N): HA 4.872 4.872 4.626 0.246 RESID 69 (N): C 174.510 174.510 174.747 -0.237 RESID 69 (N): CA 53.187 53.187 53.975 -0.788 RESID 69 (N): CB 38.728 38.728 36.812 1.916 RESID 69 (N): H 8.485 8.485 8.973 -0.488 RESID 70 (Y): N 120.850 120.850 119.524 1.326 RESID 70 (Y): HA 4.673 4.673 4.610 0.063 RESID 70 (Y): C 175.380 175.380 174.799 0.581 RESID 70 (Y): CA 57.518 57.518 59.691 -2.173 RESID 70 (Y): CB 40.697 40.697 41.214 -0.517 RESID 70 (Y): H 7.906 7.906 7.911 -0.005 RESID 71 (Q): N 127.817 127.817 117.789 10.028 RESID 71 (Q): HA 3.020 3.020 4.190 -1.170 RESID 71 (Q): C 175.450 175.450 177.263 -1.813 RESID 71 (Q): CA 59.286 59.286 54.460 4.826 RESID 71 (Q): CB 25.185 25.185 30.222 -5.037 RESID 71 (Q): H 9.200 9.200 7.646 1.554 RESID 72 (F): N 121.430 121.430 118.371 3.059 RESID 72 (F): HA 5.064 5.064 4.427 0.637 RESID 72 (F): C 176.550 176.550 177.946 -1.396 RESID 72 (F): CA 52.341 52.341 60.038 -7.697 RESID 72 (F): CB 37.731 37.731 38.034 -0.303 RESID 72 (F): H 8.378 8.378 8.849 -0.471 RESID 73 (T): N 121.742 121.742 117.101 4.641 RESID 73 (T): HA 4.176 4.176 4.179 -0.003 RESID 73 (T): C 175.710 175.710 175.532 0.178 RESID 73 (T): CA 68.104 68.104 66.594 1.510 RESID 73 (T): CB 69.543 69.543 68.560 0.983 RESID 73 (T): H 8.853 8.853 8.327 0.526 RESID 74 (N): N 117.260 117.260 119.028 -1.768 RESID 74 (N): HA 5.081 5.081 4.822 0.259 RESID 74 (N): C 176.690 176.690 176.162 0.528 RESID 74 (N): CA 52.326 52.326 52.228 0.098 RESID 74 (N): CB 39.614 39.614 38.499 1.115 RESID 74 (N): H 9.807 9.807 7.861 1.946 RESID 75 (L): N 122.386 122.386 122.408 -0.022 RESID 75 (L): HA 3.455 3.455 4.070 -0.615 RESID 75 (L): C 176.090 176.090 177.574 -1.484 RESID 75 (L): CA 57.548 57.548 56.819 0.730 RESID 75 (L): CB 41.058 41.058 41.870 -0.812 RESID 75 (L): H 7.781 7.781 7.668 0.113 RESID 76 (K): N 112.361 112.361 118.258 -5.897 RESID 76 (K): HA 4.299 4.299 4.023 0.276 RESID 76 (K): C 175.780 175.780 177.511 -1.731 RESID 76 (K): CA 57.627 57.627 58.708 -1.081 RESID 76 (K): CB 31.550 31.550 31.582 -0.032 RESID 76 (K): H 7.503 7.503 7.811 -0.308 RESID 77 (A): N 123.518 123.518 121.248 2.270 RESID 77 (A): HA 4.260 4.260 4.312 -0.052 RESID 77 (A): C 178.480 178.480 176.774 1.706 RESID 77 (A): CA 53.030 53.030 52.618 0.412 RESID 77 (A): CB 19.412 19.412 19.417 -0.005 RESID 77 (A): H 7.872 7.872 7.759 0.113 RESID 78 (A): N 120.458 120.458 120.331 0.127 RESID 78 (A): HA 4.088 4.088 4.480 -0.392 RESID 78 (A): C 174.780 174.780 175.843 -1.063 RESID 78 (A): CA 51.953 51.953 51.611 0.342 RESID 78 (A): CB 19.194 19.194 19.925 -0.732 RESID 78 (A): H 8.077 8.077 7.452 0.625 RESID 79 (K): N 116.811 116.811 117.503 -0.692 RESID 79 (K): HA 4.577 4.577 4.592 -0.015 RESID 79 (K): C 176.560 176.560 177.122 -0.562 RESID 79 (K): CA 54.039 54.039 54.594 -0.555 RESID 79 (K): CB 35.860 35.860 35.644 0.216 RESID 79 (K): H 8.397 8.397 8.108 0.289 RESID 80 (K): N 120.563 120.563 120.856 -0.293 RESID 80 (K): HA 3.604 3.604 4.329 -0.725 RESID 80 (K): C 177.710 177.710 177.114 0.596 RESID 80 (K): CA 59.783 59.783 58.552 1.231 RESID 80 (K): CB 31.520 31.520 32.573 -1.053 RESID 80 (K): H 8.574 8.574 8.574 -0.000 RESID 81 (G): N 114.630 114.630 107.650 6.980 RESID 81 (G): C 174.530 174.530 173.866 0.664 RESID 81 (G): CA 45.080 45.080 44.369 0.711 RESID 81 (G): H 9.240 9.240 8.130 1.110 RESID 82 (S): N 119.022 119.022 116.803 2.219 RESID 82 (S): HA 4.285 4.285 4.530 -0.245 RESID 82 (S): C 173.990 173.990 173.258 0.732 RESID 82 (S): CA 61.863 61.863 57.781 4.082 RESID 82 (S): CB 63.409 63.409 64.972 -1.563 RESID 82 (S): H 8.610 8.610 7.574 1.036 RESID 83 (M): N 122.063 122.063 120.833 1.230 RESID 83 (M): HA 5.123 5.123 4.698 0.425 RESID 83 (M): C 176.200 176.200 174.095 2.105 RESID 83 (M): CA 53.772 53.772 54.652 -0.880 RESID 83 (M): CB 32.105 32.105 34.586 -2.481 RESID 83 (M): H 8.486 8.486 7.893 0.593 RESID 84 (V): N 121.268 121.268 127.217 -5.949 RESID 84 (V): HA 4.438 4.438 4.163 0.275 RESID 84 (V): C 173.730 173.730 174.975 -1.245 RESID 84 (V): CA 60.769 60.769 62.090 -1.321 RESID 84 (V): CB 35.552 35.552 32.361 3.191 RESID 84 (V): H 8.784 8.784 9.056 -0.272 RESID 85 (Y): N 123.674 123.674 127.978 -4.304 RESID 85 (Y): HA 5.688 5.688 5.105 0.583 RESID 85 (Y): C 174.790 174.790 174.992 -0.202 RESID 85 (Y): CA 55.812 55.812 57.050 -1.238 RESID 85 (Y): CB 40.740 40.740 39.983 0.757 RESID 85 (Y): H 9.296 9.296 9.488 -0.192 RESID 86 (F): N 125.339 125.339 126.283 -0.944 RESID 86 (F): HA 5.997 5.997 5.314 0.683 RESID 86 (F): C 173.530 173.530 174.016 -0.486 RESID 86 (F): CA 53.702 53.702 55.547 -1.845 RESID 86 (F): CB 42.873 42.873 41.258 1.615 RESID 86 (F): H 9.665 9.665 9.701 -0.036 RESID 87 (K): N 130.196 130.196 128.810 1.386 RESID 87 (K): HA 5.163 5.163 5.104 0.059 RESID 87 (K): C 175.040 175.040 175.540 -0.500 RESID 87 (K): CA 55.362 55.362 55.136 0.226 RESID 87 (K): CB 34.381 34.381 34.040 0.341 RESID 87 (K): H 9.434 9.434 9.151 0.283 RESID 88 (V): N 121.182 121.182 121.654 -0.472 RESID 88 (V): HA 4.374 4.374 4.468 -0.094 RESID 88 (V): C 175.770 175.770 176.003 -0.233 RESID 88 (V): CA 59.360 59.360 59.651 -0.291 RESID 88 (V): CB 33.952 33.952 30.448 3.505 RESID 88 (V): H 8.072 8.072 8.673 -0.601 RESID 89 (G): N 115.699 115.699 117.998 -2.299 RESID 89 (G): C 175.140 175.140 174.168 0.972 RESID 89 (G): CA 47.237 47.237 46.846 0.391 RESID 89 (G): H 9.071 9.071 8.661 0.410 RESID 90 (N): N 124.843 124.843 123.234 1.609 RESID 90 (N): HA 4.790 4.790 4.761 0.029 RESID 90 (N): C 174.960 174.960 174.661 0.299 RESID 90 (N): CA 53.126 53.126 53.239 -0.113 RESID 90 (N): CB 38.672 38.672 40.573 -1.901 RESID 90 (N): H 9.015 9.015 8.415 0.600 RESID 91 (E): N 121.207 121.207 121.501 -0.294 RESID 91 (E): HA 4.614 4.614 4.570 0.044 RESID 91 (E): C 175.740 175.740 174.892 0.848 RESID 91 (E): CA 55.763 55.763 55.942 -0.179 RESID 91 (E): CB 32.505 32.505 31.780 0.725 RESID 91 (E): H 8.459 8.459 7.749 0.710 RESID 92 (T): N 120.456 120.456 119.058 1.398 RESID 92 (T): HA 4.662 4.662 5.090 -0.428 RESID 92 (T): C 174.150 174.150 174.005 0.145 RESID 92 (T): CA 62.719 62.719 61.644 1.075 RESID 92 (T): CB 69.590 69.590 70.080 -0.490 RESID 92 (T): H 8.755 8.755 8.516 0.239 RESID 93 (R): N 129.018 129.018 127.147 1.871 RESID 93 (R): HA 4.512 4.512 4.548 -0.036 RESID 93 (R): C 174.530 174.530 175.460 -0.930 RESID 93 (R): CA 56.040 56.040 55.341 0.699 RESID 93 (R): CB 32.703 32.703 31.521 1.182 RESID 93 (R): H 9.333 9.333 9.197 0.136 RESID 94 (K): N 122.361 122.361 124.016 -1.655 RESID 94 (K): HA 5.116 5.116 5.427 -0.311 RESID 94 (K): C 174.680 174.680 175.699 -1.019 RESID 94 (K): CA 55.194 55.194 55.326 -0.132 RESID 94 (K): CB 35.582 35.582 34.322 1.260 RESID 94 (K): H 8.415 8.415 8.649 -0.234 RESID 95 (Y): N 119.716 119.716 122.973 -3.257 RESID 95 (Y): HA 5.068 5.068 5.065 0.003 RESID 95 (Y): C 173.340 173.340 174.638 -1.298 RESID 95 (Y): CA 55.226 55.226 56.705 -1.479 RESID 95 (Y): CB 43.500 43.500 42.367 1.133 RESID 95 (Y): H 9.063 9.063 9.340 -0.277 RESID 96 (K): N 119.676 119.676 120.847 -1.171 RESID 96 (K): HA 5.110 5.110 4.904 0.206 RESID 96 (K): C 176.800 176.800 176.093 0.707 RESID 96 (K): CA 54.248 54.248 54.245 0.003 RESID 96 (K): CB 36.440 36.440 35.740 0.700 RESID 96 (K): H 8.997 8.997 9.032 -0.035 RESID 97 (M): N 125.305 125.305 126.610 -1.305 RESID 97 (M): HA 4.566 4.566 5.059 -0.493 RESID 97 (M): C 176.090 176.090 176.711 -0.621 RESID 97 (M): CA 57.123 57.123 55.363 1.760 RESID 97 (M): CB 32.490 32.490 30.634 1.856 RESID 97 (M): H 9.234 9.234 8.974 0.260 RESID 98 (T): N 120.886 120.886 115.671 5.215 RESID 98 (T): HA 4.569 4.569 4.195 0.374 RESID 98 (T): C 173.850 173.850 175.534 -1.684 RESID 98 (T): CA 62.730 62.730 64.162 -1.431 RESID 98 (T): CB 70.844 70.844 69.222 1.623 RESID 98 (T): H 10.168 10.168 8.467 1.701 RESID 99 (S): N 115.211 115.211 117.887 -2.676 RESID 99 (S): HA 4.632 4.632 4.816 -0.184 RESID 99 (S): CA 58.227 58.227 57.885 0.342 RESID 99 (S): CB 64.728 64.728 65.358 -0.630 RESID 99 (S): H 7.853 7.853 7.978 -0.125 RESID 100 (I): N 125.517 125.517 126.158 -0.641 RESID 100 (I): HA 4.702 4.702 4.785 -0.083 RESID 100 (I): C 175.820 175.820 175.351 0.469 RESID 100 (I): CA 61.004 61.004 60.831 0.173 RESID 100 (I): CB 41.608 41.608 39.007 2.602 RESID 100 (I): H 8.117 8.117 8.890 -0.773 RESID 101 (R): N 124.429 124.429 126.405 -1.976 RESID 101 (R): HA 4.708 4.708 4.969 -0.261 RESID 101 (R): C 173.570 173.570 174.146 -0.576 RESID 101 (R): CA 54.861 54.861 53.097 1.764 RESID 101 (R): CB 33.844 33.844 33.725 0.119 RESID 101 (R): H 8.805 8.805 8.902 -0.097 RESID 102 (D): N 121.743 121.743 117.370 4.373 RESID 102 (D): HA 5.265 5.265 5.419 -0.154 RESID 102 (D): C 175.910 175.910 174.547 1.363 RESID 102 (D): CA 54.192 54.192 53.261 0.931 RESID 102 (D): CB 42.057 42.057 44.149 -2.092 RESID 102 (D): H 8.393 8.393 8.477 -0.084 RESID 103 (V): N 123.458 123.458 118.815 4.643 RESID 103 (V): HA 4.753 4.753 4.527 0.226 RESID 103 (V): CA 60.180 60.180 59.824 0.356 RESID 103 (V): CB 34.781 34.781 36.059 -1.278 RESID 103 (V): H 9.200 9.200 8.851 0.349 RESID 105 (P): HA 4.388 4.388 4.443 -0.055 RESID 105 (P): CA 63.347 63.347 63.051 0.296 RESID 105 (P): CB 32.699 32.699 31.639 1.060 RESID 106 (T): N 100.190 100.190 116.790 -16.600 RESID 106 (T): HA 4.258 4.258 4.046 0.211 RESID 106 (T): C 175.040 175.040 174.433 0.607 RESID 106 (T): CA 60.672 60.672 62.600 -1.928 RESID 106 (T): CB 68.779 68.779 68.700 0.079 RESID 106 (T): H 6.681 6.681 7.601 -0.920 RESID 107 (D): N 126.302 126.302 125.958 0.344 RESID 107 (D): HA 4.960 4.960 4.394 0.566 RESID 107 (D): C 176.660 176.660 178.054 -1.394 RESID 107 (D): CA 55.029 55.029 53.370 1.659 RESID 107 (D): CB 39.480 39.480 42.249 -2.769 RESID 107 (D): H 7.671 7.671 8.157 -0.486 RESID 108 (V): N 116.378 116.378 118.850 -2.472 RESID 108 (V): HA 3.949 3.949 3.915 0.034 RESID 108 (V): C 177.490 177.490 176.939 0.551 RESID 108 (V): CA 63.284 63.284 64.592 -1.308 RESID 108 (V): CB 31.781 31.781 31.808 -0.027 RESID 108 (V): H 8.066 8.066 8.361 -0.295 RESID 109 (E): HA 4.260 4.260 4.125 0.135 RESID 109 (E): C 176.140 176.140 177.242 -1.102 RESID 109 (E): CA 58.060 58.060 58.526 -0.466 RESID 109 (E): CB 28.643 28.643 29.643 -1.000 RESID 109 (E): H 9.121 9.121 8.686 0.435 RESID 110 (V): N 116.420 116.420 111.545 4.875 RESID 110 (V): HA 3.893 3.893 4.319 -0.426 RESID 110 (V): C 176.870 176.870 175.131 1.739 RESID 110 (V): CA 63.867 63.867 62.036 1.831 RESID 110 (V): CB 31.664 31.664 32.375 -0.711 RESID 110 (V): H 7.585 7.585 7.492 0.093 RESID 111 (L): N 119.022 119.022 121.647 -2.625 RESID 111 (L): HA 4.206 4.206 4.523 -0.317 RESID 111 (L): C 178.110 178.110 176.034 2.076 RESID 111 (L): CA 54.651 54.651 53.896 0.755 RESID 111 (L): CB 41.509 41.509 43.761 -2.252 RESID 112 (D): N 120.959 120.959 121.288 -0.329 RESID 112 (D): HA 4.562 4.562 4.614 -0.052 RESID 112 (D): C 177.040 177.040 175.989 1.051 RESID 112 (D): CA 55.007 55.007 53.854 1.153 RESID 112 (D): CB 41.168 41.168 42.340 -1.172 RESID 112 (D): H 7.628 7.628 8.310 -0.682 RESID 113 (E): N 120.673 120.673 122.330 -1.657 RESID 113 (E): HA 4.638 4.638 4.418 0.220 RESID 113 (E): C 177.250 177.250 175.396 1.854 RESID 113 (E): CA 55.922 55.922 55.561 0.361 RESID 113 (E): CB 31.638 31.638 30.058 1.581 RESID 113 (E): H 8.703 8.703 8.527 0.176 RESID 114 (Q): N 124.108 124.108 122.289 1.819 RESID 114 (Q): HA 4.357 4.357 4.491 -0.134 RESID 114 (Q): C 175.220 175.220 175.083 0.137 RESID 114 (Q): CA 53.657 53.657 54.972 -1.315 RESID 114 (Q): CB 28.340 28.340 30.440 -2.100 RESID 114 (Q): H 8.516 8.516 8.302 0.214 RESID 115 (K): N 122.057 122.057 122.008 0.049 RESID 115 (K): HA 4.021 4.021 4.553 -0.532 RESID 115 (K): CA 57.685 57.685 55.953 1.732 RESID 115 (K): CB 32.359 32.359 32.701 -0.342 RESID 115 (K): H 8.228 8.228 8.290 -0.062 RESID 116 (G): N 111.583 111.583 111.158 0.425 RESID 116 (G): C 174.220 174.220 174.149 0.071 RESID 116 (G): CA 45.392 45.392 45.354 0.038 RESID 116 (G): H 8.739 8.739 8.412 0.327 RESID 117 (K): N 119.104 119.104 120.713 -1.609 RESID 117 (K): HA 4.483 4.483 4.641 -0.158 RESID 117 (K): C 176.280 176.280 176.511 -0.231 RESID 117 (K): CA 55.070 55.070 54.774 0.296 RESID 117 (K): CB 33.843 33.843 33.587 0.256 RESID 117 (K): H 7.562 7.562 8.647 -1.085 RESID 118 (D): N 119.595 119.595 120.619 -1.024 RESID 118 (D): HA 4.581 4.581 4.569 0.012 RESID 118 (D): C 176.570 176.570 176.301 0.269 RESID 118 (D): CA 54.828 54.828 55.218 -0.390 RESID 118 (D): CB 41.630 41.630 41.660 -0.030 RESID 118 (D): H 8.163 8.163 8.591 -0.428 RESID 119 (K): N 121.920 121.920 120.680 1.240 RESID 119 (K): HA 4.652 4.652 4.296 0.356 RESID 119 (K): C 175.840 175.840 175.650 0.190 RESID 119 (K): CA 58.059 58.059 56.556 1.504 RESID 119 (K): CB 32.959 32.959 31.060 1.899 RESID 119 (K): H 8.935 8.935 8.583 0.352 RESID 120 (Q): N 116.152 116.152 121.889 -5.737 RESID 120 (Q): HA 5.746 5.746 4.959 0.787 RESID 120 (Q): C 174.440 174.440 175.423 -0.983 RESID 120 (Q): CA 53.930 53.930 53.816 0.114 RESID 120 (Q): CB 34.366 34.366 28.967 5.399 RESID 120 (Q): H 9.537 9.537 8.154 1.383 RESID 121 (L): N 121.469 121.469 129.757 -8.288 RESID 121 (L): HA 5.266 5.266 4.416 0.850 RESID 121 (L): C 176.490 176.490 176.258 0.232 RESID 121 (L): CA 52.743 52.743 54.897 -2.154 RESID 121 (L): CB 45.256 45.256 40.954 4.302 RESID 121 (L): H 8.921 8.921 8.393 0.528 RESID 122 (T): N 120.027 120.027 123.640 -3.613 RESID 122 (T): HA 4.549 4.549 4.422 0.127 RESID 122 (T): C 173.350 173.350 173.474 -0.124 RESID 122 (T): CA 62.453 62.453 62.397 0.056 RESID 122 (T): CB 69.386 69.386 68.783 0.603 RESID 122 (T): H 8.981 8.981 8.750 0.231 RESID 123 (L): N 127.519 127.519 130.240 -2.721 RESID 123 (L): HA 5.304 5.304 4.791 0.513 RESID 123 (L): C 175.880 175.880 175.547 0.333 RESID 123 (L): CA 52.777 52.777 53.701 -0.924 RESID 123 (L): CB 41.165 41.165 43.088 -1.923 RESID 123 (L): H 9.465 9.465 8.979 0.486 RESID 124 (I): N 123.708 123.708 127.689 -3.981 RESID 124 (I): HA 4.986 4.986 4.187 0.799 RESID 124 (I): C 177.140 177.140 175.460 1.680 RESID 124 (I): CA 60.141 60.141 61.071 -0.930 RESID 124 (I): CB 42.304 42.304 37.634 4.670 RESID 124 (I): H 9.267 9.267 9.044 0.223 RESID 125 (T): N 116.782 116.782 124.525 -7.743 RESID 125 (T): HA 5.172 5.172 4.349 0.823 RESID 125 (T): C 174.550 174.550 173.837 0.713 RESID 125 (T): CA 59.877 59.877 62.352 -2.475 RESID 125 (T): CB 70.597 70.597 67.946 2.651 RESID 125 (T): H 8.831 8.831 9.102 -0.271 RESID 126 (C): N 120.923 120.923 128.072 -7.149 RESID 126 (C): HA 4.542 4.542 4.467 0.075 RESID 126 (C): C 172.560 172.560 173.594 -1.034 RESID 126 (C): CA 55.046 55.046 58.780 -3.734 RESID 126 (C): CB 41.712 41.712 25.276 16.436 RESID 126 (C): H 8.194 8.194 8.930 -0.736 RESID 127 (D): N 120.945 120.945 124.194 -3.249 RESID 127 (D): HA 5.332 5.332 4.720 0.612 RESID 127 (D): C 174.530 174.530 175.206 -0.676 RESID 127 (D): CA 52.913 52.913 53.832 -0.919 RESID 127 (D): CB 45.333 45.333 41.393 3.940 RESID 127 (D): H 8.829 8.829 7.986 0.843 RESID 128 (D): N 120.123 120.123 120.551 -0.428 RESID 128 (D): HA 4.360 4.360 4.910 -0.550 RESID 128 (D): C 174.820 174.820 173.931 0.889 RESID 128 (D): CA 54.949 54.949 52.615 2.334 RESID 128 (D): CB 39.459 39.459 43.178 -3.719 RESID 128 (D): H 9.271 9.271 7.839 1.432 RESID 129 (Y): N 123.570 123.570 120.512 3.058 RESID 129 (Y): HA 3.753 3.753 4.645 -0.892 RESID 129 (Y): C 175.320 175.320 173.617 1.703 RESID 129 (Y): CA 59.258 59.258 58.494 0.764 RESID 129 (Y): CB 36.106 36.106 41.011 -4.905 RESID 129 (Y): H 8.498 8.498 9.557 -1.059 RESID 130 (N): N 128.701 128.701 123.790 4.911 RESID 130 (N): HA 4.491 4.491 4.660 -0.169 RESID 130 (N): C 174.820 174.820 173.666 1.154 RESID 130 (N): CA 51.459 51.459 52.685 -1.226 RESID 130 (N): CB 38.788 38.788 39.498 -0.710 RESID 130 (N): H 8.019 8.019 8.225 -0.206 RESID 131 (E): N 123.511 123.511 121.363 2.148 RESID 131 (E): HA 3.685 3.685 4.048 -0.363 RESID 131 (E): C 177.710 177.710 177.070 0.640 RESID 131 (E): CA 58.127 58.127 57.023 1.104 RESID 131 (E): CB 29.414 29.414 29.833 -0.419 RESID 131 (E): H 8.694 8.694 8.621 0.073 RESID 132 (K): N 118.025 118.025 120.172 -2.147 RESID 132 (K): HA 4.129 4.129 4.398 -0.269 RESID 132 (K): C 178.440 178.440 178.060 0.380 RESID 132 (K): CA 58.172 58.172 57.453 0.719 RESID 132 (K): CB 32.291 32.291 32.397 -0.106 RESID 132 (K): H 8.108 8.108 7.958 0.150 RESID 133 (T): N 106.535 106.535 111.453 -4.918 RESID 133 (T): HA 4.261 4.261 4.320 -0.059 RESID 133 (T): C 176.430 176.430 173.647 2.783 RESID 133 (T): CA 61.154 61.154 63.442 -2.288 RESID 133 (T): CB 69.668 69.668 70.118 -0.450 RESID 133 (T): H 7.139 7.139 8.213 -1.074 RESID 134 (G): N 111.728 111.728 110.720 1.008 RESID 134 (G): C 173.740 173.740 172.164 1.576 RESID 134 (G): CA 45.836 45.836 44.713 1.123 RESID 134 (G): H 8.343 8.343 7.735 0.608 RESID 135 (V): N 116.553 116.553 121.122 -4.569 RESID 135 (V): HA 4.249 4.249 3.914 0.335 RESID 135 (V): C 174.850 174.850 174.376 0.474 RESID 135 (V): CA 60.267 60.267 59.624 0.643 RESID 135 (V): CB 35.118 35.118 34.823 0.295 RESID 135 (V): H 6.845 6.845 7.682 -0.837 RESID 136 (W): N 125.632 125.632 126.812 -1.180 RESID 136 (W): HA 4.437 4.437 5.065 -0.628 RESID 136 (W): C 175.910 175.910 175.638 0.272 RESID 136 (W): CA 57.060 57.060 54.874 2.186 RESID 136 (W): CB 29.174 29.174 29.359 -0.185 RESID 136 (W): H 8.546 8.546 7.118 1.428 RESID 137 (E): N 123.199 123.199 124.635 -1.436 RESID 137 (E): HA 4.255 4.255 4.525 -0.270 RESID 137 (E): C 175.840 175.840 176.413 -0.573 RESID 137 (E): CA 58.699 58.699 55.966 2.733 RESID 137 (E): CB 30.366 30.366 31.371 -1.005 RESID 137 (E): H 8.371 8.371 8.493 -0.122 RESID 138 (K): N 118.299 118.299 119.566 -1.267 RESID 138 (K): HA 4.910 4.910 4.397 0.513 RESID 138 (K): C 177.520 177.520 176.177 1.343 RESID 138 (K): CA 55.263 55.263 56.029 -0.766 RESID 138 (K): CB 35.856 35.856 33.704 2.152 RESID 138 (K): H 8.423 8.423 8.427 -0.004 RESID 139 (R): N 123.393 123.393 120.354 3.039 RESID 139 (R): HA 5.260 5.260 4.627 0.633 RESID 139 (R): C 175.220 175.220 175.627 -0.407 RESID 139 (R): CA 54.803 54.803 53.265 1.538 RESID 139 (R): CB 35.882 35.882 32.074 3.808 RESID 139 (R): H 8.655 8.655 8.928 -0.273 RESID 140 (K): HA 4.929 4.929 4.675 0.254 RESID 140 (K): C 174.760 174.760 175.271 -0.511 RESID 140 (K): CA 55.507 55.507 55.043 0.464 RESID 140 (K): CB 35.856 35.856 33.144 2.712 RESID 140 (K): H 8.420 8.420 8.254 0.166 RESID 141 (I): N 118.091 118.091 126.736 -8.645 RESID 141 (I): HA 5.385 5.385 4.420 0.965 RESID 141 (I): C 173.910 173.910 174.431 -0.521 RESID 141 (I): CA 58.544 58.544 60.325 -1.781 RESID 141 (I): CB 40.349 40.349 38.820 1.529 RESID 141 (I): H 8.837 8.837 8.835 0.002 RESID 142 (F): N 125.366 125.366 129.798 -4.432 RESID 142 (F): HA 4.901 4.901 5.304 -0.403 RESID 142 (F): C 174.680 174.680 173.229 1.451 RESID 142 (F): CA 55.861 55.861 54.646 1.215 RESID 142 (F): CB 39.423 39.423 41.607 -2.184 RESID 142 (F): H 9.389 9.389 9.127 0.262 RESID 143 (V): N 123.641 123.641 129.509 -5.868 RESID 143 (V): HA 4.904 4.904 4.297 0.607 RESID 143 (V): C 174.780 174.780 174.028 0.752 RESID 143 (V): CA 61.262 61.262 60.109 1.153 RESID 143 (V): CB 33.464 33.464 32.140 1.324 RESID 143 (V): H 9.194 9.194 9.022 0.172 RESID 144 (A): N 131.115 131.115 131.084 0.031 RESID 144 (A): HA 5.314 5.314 5.332 -0.018 RESID 144 (A): C 175.610 175.610 176.263 -0.653 RESID 144 (A): CA 49.848 49.848 49.825 0.023 RESID 144 (A): CB 22.243 22.243 21.107 1.136 RESID 144 (A): H 9.148 9.148 8.224 0.924 RESID 145 (T): N 118.525 118.525 120.914 -2.389 RESID 145 (T): HA 4.980 4.980 4.842 0.138 RESID 145 (T): C 174.760 174.760 174.229 0.531 RESID 145 (T): CA 62.232 62.232 61.480 0.752 RESID 145 (T): CB 70.337 70.337 70.633 -0.296 RESID 145 (T): H 8.705 8.705 8.866 -0.161 RESID 146 (E): N 128.082 128.082 128.834 -0.752 RESID 146 (E): HA 4.148 4.148 3.870 0.278 RESID 146 (E): C 175.630 175.630 176.245 -0.615 RESID 146 (E): CA 57.610 57.610 57.351 0.259 RESID 146 (E): CB 30.350 30.350 30.002 0.348 RESID 146 (E): H 9.217 9.217 8.269 0.948 RESID 147 (V): N 124.620 124.620 126.305 -1.685 RESID 147 (V): HA 4.252 4.252 4.212 0.040 RESID 147 (V): C 174.650 174.650 174.527 0.123 RESID 147 (V): CA 61.006 61.006 61.476 -0.470 RESID 147 (V): CB 33.785 33.785 32.988 0.797 RESID 147 (V): H 8.184 8.184 8.477 -0.293 N HA C CA CB H RESID 3 (A): -0.940 0.002 0.521 0.343 0.018 0.085 RESID 4 (K): -2.626 0.150 ----- -0.250 0.271 -0.109 RESID 5 (P): ----- 0.125 0.037 -0.550 0.648 ----- RESID 6 (Q): -2.921 -0.010 1.526 -0.656 0.298 0.301 RESID 7 (I): 1.045 -0.336 ----- 1.238 0.410 -0.236 RESID 8 (P): ----- -0.492 1.157 3.140 -0.769 ----- RESID 9 (K): 2.821 -0.058 1.145 0.068 -0.240 -0.028 RESID 10 (D): -2.028 -0.073 0.146 -1.369 -0.391 -0.407 RESID 11 (K): 3.448 -0.738 -1.332 1.025 -1.428 -0.051 RESID 12 (S): -1.786 -0.229 0.313 0.821 1.474 0.519 RESID 13 (K): 2.544 -0.030 -0.758 0.199 -0.026 0.032 RESID 14 (V): -4.117 -1.059 1.132 3.024 0.957 -0.820 RESID 15 (A): -2.125 0.048 0.115 -0.652 2.055 0.502 RESID 16 (G): 1.144 ----- -1.361 0.364 ----- 0.245 RESID 17 (Y): -2.850 0.294 -0.137 -0.363 2.135 -0.062 RESID 18 (I): -3.924 0.309 -1.266 -1.821 2.328 0.785 RESID 19 (E): -3.052 0.011 0.562 -0.237 0.099 0.185 RESID 20 (I): -2.775 0.105 ----- 0.049 0.067 -0.107 RESID 21 (P): ----- 0.227 1.849 0.681 0.027 ----- RESID 22 (D): 1.273 0.041 -0.232 0.233 0.134 1.024 RESID 23 (A): 0.074 0.152 -0.533 -0.936 2.275 0.138 RESID 24 (D): 1.754 0.051 -1.174 0.603 0.197 0.590 RESID 25 (I): -1.185 0.529 1.371 -0.499 2.324 -0.609 RESID 26 (K): 4.631 0.182 0.863 0.909 -0.201 1.363 RESID 27 (E): -0.027 0.203 ----- -0.961 0.192 0.641 RESID 28 (P): ----- -0.032 -1.032 -0.721 0.460 ----- RESID 29 (V): -0.671 -0.059 -0.084 -1.171 0.930 -0.403 RESID 30 (Y): 1.195 -1.114 ----- 2.315 -1.757 0.296 RESID 31 (P): ----- -0.527 -1.865 1.255 -0.231 ----- RESID 32 (G): 0.452 ----- 1.253 0.168 ----- 0.729 RESID 33 (P): ----- -0.444 -0.457 -0.951 2.996 ----- RESID 34 (A): -2.258 -0.618 -1.240 -0.978 -0.621 -1.169 RESID 35 (T): -2.312 -0.104 ----- 0.689 -0.899 -0.334 RESID 36 (P): ----- 0.021 -0.119 0.761 -0.109 ----- RESID 37 (E): -0.891 0.012 1.226 0.900 0.516 -0.464 RESID 38 (Q): 3.842 0.339 0.246 -0.091 -0.328 0.393 RESID 39 (L): -1.747 0.390 0.595 -0.916 -0.260 -0.026 RESID 40 (N): -0.963 0.195 0.670 -0.422 0.005 -0.252 RESID 41 (R): 3.127 -0.344 1.230 1.522 -1.409 0.017 RESID 42 (G): 0.883 ----- -1.630 1.488 ----- 0.269 RESID 43 (V): -5.923 -0.679 -0.187 0.715 -1.901 0.445 RESID 44 (S): -2.602 0.119 0.332 0.674 1.136 -0.397 RESID 45 (F): 0.314 0.300 -0.443 0.785 -2.019 -1.143 RESID 46 (A): -0.231 -0.676 3.314 3.780 -1.481 -0.568 RESID 47 (E): -2.416 0.079 0.849 -0.698 1.053 1.108 RESID 48 (E): 0.388 -0.529 -0.016 1.281 0.001 0.466 RESID 49 (N): -3.772 0.252 -0.902 -1.310 -1.844 0.378 RESID 50 (E): -2.757 -0.081 -1.765 0.390 0.650 -2.054 RESID 51 (S): 2.471 0.162 0.203 -2.319 2.046 1.751 RESID 52 (L): 0.329 -0.146 0.754 0.848 -1.839 0.459 RESID 53 (D): 1.067 0.186 1.142 1.498 0.855 0.319 RESID 54 (D): 3.809 -0.331 0.330 2.200 -2.159 -0.254 RESID 55 (Q): 2.180 -0.366 -1.577 1.942 -3.326 ----- RESID 56 (N): -4.636 0.413 0.745 -0.381 1.631 1.131 RESID 57 (I): 10.361 0.393 -0.644 -1.421 1.698 0.508 RESID 58 (S): -0.765 0.821 0.969 0.126 0.752 -0.221 RESID 59 (I): 2.038 -0.127 -1.678 1.351 2.169 0.532 RESID 60 (A): 1.311 0.840 -1.622 -0.530 1.946 0.119 RESID 61 (G): -8.193 ----- -0.295 0.779 ----- -0.632 RESID 62 (H): 3.932 -0.584 1.061 2.280 -0.006 0.984 RESID 63 (T): 11.655 -0.001 -1.164 -2.687 -1.825 ----- RESID 64 (F): -0.483 0.180 0.858 0.142 0.566 0.392 RESID 65 (I): -3.398 -0.159 1.629 1.789 0.040 -0.368 RESID 66 (D): -2.989 0.114 1.356 1.542 0.118 0.896 RESID 67 (R): -3.308 0.854 -1.869 -2.511 4.232 -0.636 RESID 68 (P): ----- -0.201 -0.719 -0.426 0.379 ----- RESID 69 (N): 1.018 0.246 -0.237 -0.788 1.916 -0.488 RESID 70 (Y): 1.326 0.063 0.581 -2.173 -0.517 -0.005 RESID 71 (Q): 10.028 -1.170 -1.813 4.826 -5.037 1.554 RESID 72 (F): 3.059 0.637 -1.396 -7.697 -0.303 -0.471 RESID 73 (T): 4.641 -0.003 0.178 1.510 0.983 0.526 RESID 74 (N): -1.768 0.259 0.528 0.098 1.115 1.946 RESID 75 (L): -0.022 -0.615 -1.484 0.730 -0.812 0.113 RESID 76 (K): -5.897 0.276 -1.731 -1.081 -0.032 -0.308 RESID 77 (A): 2.270 -0.052 1.706 0.412 -0.005 0.113 RESID 78 (A): 0.127 -0.392 -1.063 0.342 -0.732 0.625 RESID 79 (K): -0.692 -0.015 -0.562 -0.555 0.216 0.289 RESID 80 (K): -0.293 -0.725 0.596 1.231 -1.053 -0.000 RESID 81 (G): 6.980 ----- 0.664 0.711 ----- 1.110 RESID 82 (S): 2.219 -0.245 0.732 4.082 -1.563 1.036 RESID 83 (M): 1.230 0.425 2.105 -0.880 -2.481 0.593 RESID 84 (V): -5.949 0.275 -1.245 -1.321 3.191 -0.272 RESID 85 (Y): -4.304 0.583 -0.202 -1.238 0.757 -0.192 RESID 86 (F): -0.944 0.683 -0.486 -1.845 1.615 -0.036 RESID 87 (K): 1.386 0.059 -0.500 0.226 0.341 0.283 RESID 88 (V): -0.472 -0.094 -0.233 -0.291 3.505 -0.601 RESID 89 (G): -2.299 ----- 0.972 0.391 ----- 0.410 RESID 90 (N): 1.609 0.029 0.299 -0.113 -1.901 0.600 RESID 91 (E): -0.294 0.044 0.848 -0.179 0.725 0.710 RESID 92 (T): 1.398 -0.428 0.145 1.075 -0.490 0.239 RESID 93 (R): 1.871 -0.036 -0.930 0.699 1.182 0.136 RESID 94 (K): -1.655 -0.311 -1.019 -0.132 1.260 -0.234 RESID 95 (Y): -3.257 0.003 -1.298 -1.479 1.133 -0.277 RESID 96 (K): -1.171 0.206 0.707 0.003 0.700 -0.035 RESID 97 (M): -1.305 -0.493 -0.621 1.760 1.856 0.260 RESID 98 (T): 5.215 0.374 -1.684 -1.431 1.623 1.701 RESID 99 (S): -2.676 -0.184 ----- 0.342 -0.630 -0.125 RESID 100 (I): -0.641 -0.083 0.469 0.173 2.602 -0.773 RESID 101 (R): -1.976 -0.261 -0.576 1.764 0.119 -0.097 RESID 102 (D): 4.373 -0.154 1.363 0.931 -2.092 -0.084 RESID 103 (V): 4.643 0.226 ----- 0.356 -1.278 0.349 RESID 105 (P): ----- -0.055 ----- 0.296 1.060 ----- RESID 106 (T): -16.600 0.211 0.607 -1.928 0.079 -0.920 RESID 107 (D): 0.344 0.566 -1.394 1.659 -2.769 -0.486 RESID 108 (V): -2.472 0.034 0.551 -1.308 -0.027 -0.295 RESID 109 (E): ----- 0.135 -1.102 -0.466 -1.000 0.435 RESID 110 (V): 4.875 -0.426 1.739 1.831 -0.711 0.093 RESID 111 (L): -2.625 -0.317 2.076 0.755 -2.252 ----- RESID 112 (D): -0.329 -0.052 1.051 1.153 -1.172 -0.682 RESID 113 (E): -1.657 0.220 1.854 0.361 1.581 0.176 RESID 114 (Q): 1.819 -0.134 0.137 -1.315 -2.100 0.214 RESID 115 (K): 0.049 -0.532 ----- 1.732 -0.342 -0.062 RESID 116 (G): 0.425 ----- 0.071 0.038 ----- 0.327 RESID 117 (K): -1.609 -0.158 -0.231 0.296 0.256 -1.085 RESID 118 (D): -1.024 0.012 0.269 -0.390 -0.030 -0.428 RESID 119 (K): 1.240 0.356 0.190 1.504 1.899 0.352 RESID 120 (Q): -5.737 0.787 -0.983 0.114 5.399 1.383 RESID 121 (L): -8.288 0.850 0.232 -2.154 4.302 0.528 RESID 122 (T): -3.613 0.127 -0.124 0.056 0.603 0.231 RESID 123 (L): -2.721 0.513 0.333 -0.924 -1.923 0.486 RESID 124 (I): -3.981 0.799 1.680 -0.930 4.670 0.223 RESID 125 (T): -7.743 0.823 0.713 -2.475 2.651 -0.271 RESID 126 (C): -7.149 0.075 -1.034 -3.734 16.436 -0.736 RESID 127 (D): -3.249 0.612 -0.676 -0.919 3.940 0.843 RESID 128 (D): -0.428 -0.550 0.889 2.334 -3.719 1.432 RESID 129 (Y): 3.058 -0.892 1.703 0.764 -4.905 -1.059 RESID 130 (N): 4.911 -0.169 1.154 -1.226 -0.710 -0.206 RESID 131 (E): 2.148 -0.363 0.640 1.104 -0.419 0.073 RESID 132 (K): -2.147 -0.269 0.380 0.719 -0.106 0.150 RESID 133 (T): -4.918 -0.059 2.783 -2.288 -0.450 -1.074 RESID 134 (G): 1.008 ----- 1.576 1.123 ----- 0.608 RESID 135 (V): -4.569 0.335 0.474 0.643 0.295 -0.837 RESID 136 (W): -1.180 -0.628 0.272 2.186 -0.185 1.428 RESID 137 (E): -1.436 -0.270 -0.573 2.733 -1.005 -0.122 RESID 138 (K): -1.267 0.513 1.343 -0.766 2.152 -0.004 RESID 139 (R): 3.039 0.633 -0.407 1.538 3.808 -0.273 RESID 140 (K): ----- 0.254 -0.511 0.464 2.712 0.166 RESID 141 (I): -8.645 0.965 -0.521 -1.781 1.529 0.002 RESID 142 (F): -4.432 -0.403 1.451 1.215 -2.184 0.262 RESID 143 (V): -5.868 0.607 0.752 1.153 1.324 0.172 RESID 144 (A): 0.031 -0.018 -0.653 0.023 1.136 0.924 RESID 145 (T): -2.389 0.138 0.531 0.752 -0.296 -0.161 RESID 146 (E): -0.752 0.278 -0.615 0.259 0.348 0.948 RESID 147 (V): -1.685 0.040 0.123 -0.470 0.797 -0.293 DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 133 Average Difference: 0.604 +/- 3.735 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 153 Average Difference: 0.008 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 135 Average Difference: -0.111 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 145 Average Difference: -0.156 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 2.253 ppm Count: 137 Average Difference: -0.389 +/- 2.228 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 132 Average Difference: -0.131 +/- 0.650 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.489 -0.121 RESID 2 (Q): C 175.240 175.240 174.910 0.330 RESID 2 (Q): CA 55.688 55.688 55.844 -0.156 RESID 2 (Q): CB 29.642 29.642 29.596 0.046 RESID 3 (A): N 126.679 126.679 124.216 2.463 RESID 3 (A): HA 4.311 4.311 4.454 -0.143 RESID 3 (A): C 177.330 177.330 176.177 1.153 RESID 3 (A): CA 52.309 52.309 51.411 0.898 RESID 3 (A): CB 19.368 19.368 20.710 -1.342 RESID 3 (A): H 8.499 8.499 8.272 0.227 RESID 4 (K): N 122.322 122.322 120.381 1.941 RESID 4 (K): HA 4.563 4.563 4.849 -0.286 RESID 4 (K): CA 54.090 54.090 52.843 1.246 RESID 4 (K): CB 32.376 32.376 31.991 0.385 RESID 4 (K): H 8.319 8.319 8.165 0.154 RESID 5 (P): HA 4.440 4.440 4.305 0.135 RESID 5 (P): C 175.750 175.750 176.072 -0.322 RESID 5 (P): CA 63.027 63.027 63.682 -0.655 RESID 5 (P): CB 32.097 32.097 31.645 0.452 RESID 6 (Q): N 118.538 118.538 119.507 -0.969 RESID 6 (Q): HA 4.575 4.575 4.583 -0.008 RESID 6 (Q): C 175.530 175.530 173.858 1.672 RESID 6 (Q): CA 54.046 54.046 54.711 -0.664 RESID 6 (Q): CB 32.079 32.079 31.526 0.553 RESID 6 (Q): H 8.300 8.300 8.058 0.242 RESID 7 (I): N 125.023 125.023 122.171 2.852 RESID 7 (I): HA 4.251 4.251 4.643 -0.392 RESID 7 (I): CA 60.105 60.105 59.268 0.837 RESID 7 (I): CB 38.994 38.994 39.430 -0.436 RESID 7 (I): H 8.583 8.583 8.612 -0.029 RESID 8 (P): HA 4.259 4.259 4.841 -0.582 RESID 8 (P): C 176.970 176.970 176.312 0.658 RESID 8 (P): CA 64.933 64.933 62.175 2.758 RESID 8 (P): CB 32.197 32.197 32.870 -0.673 RESID 9 (K): N 119.660 119.660 116.220 3.440 RESID 9 (K): HA 4.270 4.270 4.253 0.017 RESID 9 (K): C 177.250 177.250 175.713 1.537 RESID 9 (K): CA 56.435 56.435 57.093 -0.658 RESID 9 (K): CB 32.530 32.530 32.464 0.066 RESID 9 (K): H 8.225 8.225 8.368 -0.143 RESID 10 (D): N 118.815 118.815 120.520 -1.705 RESID 10 (D): HA 4.604 4.604 4.745 -0.141 RESID 10 (D): C 176.650 176.650 176.433 0.217 RESID 10 (D): CA 53.190 53.190 53.596 -0.406 RESID 10 (D): CB 41.349 41.349 42.788 -1.439 RESID 10 (D): H 7.431 7.431 8.102 -0.671 RESID 11 (K): N 124.165 124.165 119.419 4.746 RESID 11 (K): HA 3.907 3.907 4.665 -0.758 RESID 11 (K): C 175.770 175.770 176.341 -0.571 RESID 11 (K): CA 58.103 58.103 55.779 2.324 RESID 11 (K): CB 31.758 31.758 33.397 -1.639 RESID 11 (K): H 8.493 8.493 8.562 -0.069 RESID 12 (S): N 111.394 111.394 114.681 -3.287 RESID 12 (S): HA 4.303 4.303 4.203 0.100 RESID 12 (S): C 174.080 174.080 174.470 -0.390 RESID 12 (S): CA 58.527 58.527 59.265 -0.738 RESID 12 (S): CB 64.762 64.762 63.502 1.260 RESID 12 (S): H 8.678 8.678 7.983 0.695 RESID 13 (K): N 124.407 124.407 120.557 3.850 RESID 13 (K): HA 4.517 4.517 4.463 0.054 RESID 13 (K): C 174.050 174.050 175.000 -0.950 RESID 13 (K): CA 54.713 54.713 55.265 -0.552 RESID 13 (K): CB 33.820 33.820 33.655 0.165 RESID 13 (K): H 7.620 7.620 7.611 0.009 RESID 14 (V): N 119.792 119.792 121.797 -2.005 RESID 14 (V): HA 2.900 2.900 4.040 -1.140 RESID 14 (V): C 176.720 176.720 175.179 1.541 RESID 14 (V): CA 63.991 63.991 61.383 2.608 RESID 14 (V): CB 32.697 32.697 32.338 0.359 RESID 14 (V): H 7.821 7.821 8.432 -0.611 RESID 15 (A): N 128.347 128.347 130.958 -2.611 RESID 15 (A): HA 4.401 4.401 4.392 0.009 RESID 15 (A): C 176.960 176.960 176.504 0.456 RESID 15 (A): CA 52.340 52.340 52.812 -0.471 RESID 15 (A): CB 21.979 21.979 20.312 1.667 RESID 15 (A): H 9.307 9.307 8.054 1.253 RESID 16 (G): N 104.404 104.404 103.545 0.859 RESID 16 (G): C 170.170 170.170 171.627 -1.457 RESID 16 (G): CA 45.522 45.522 45.026 0.496 RESID 16 (G): H 7.405 7.405 7.240 0.165 RESID 17 (Y): N 117.528 117.528 122.382 -4.854 RESID 17 (Y): HA 5.285 5.285 5.035 0.250 RESID 17 (Y): C 174.370 174.370 174.868 -0.498 RESID 17 (Y): CA 57.439 57.439 57.360 0.079 RESID 17 (Y): CB 42.924 42.924 40.764 2.160 RESID 17 (Y): H 8.917 8.917 9.179 -0.262 RESID 18 (I): N 123.131 123.131 127.511 -4.380 RESID 18 (I): HA 5.575 5.575 4.940 0.635 RESID 18 (I): C 172.860 172.860 174.328 -1.468 RESID 18 (I): CA 57.480 57.480 60.181 -2.701 RESID 18 (I): CB 42.581 42.581 39.086 3.495 RESID 18 (I): H 9.468 9.468 8.242 1.226 RESID 19 (E): N 126.401 126.401 130.741 -4.340 RESID 19 (E): HA 5.481 5.481 5.683 -0.202 RESID 19 (E): C 175.910 175.910 175.755 0.155 RESID 19 (E): CA 54.340 54.340 54.647 -0.306 RESID 19 (E): CB 33.870 33.870 31.856 2.014 RESID 19 (E): H 9.336 9.336 9.334 0.002 RESID 20 (I): N 121.571 121.571 126.390 -4.819 RESID 20 (I): HA 4.995 4.995 5.206 -0.211 RESID 20 (I): CA 58.423 58.423 58.082 0.341 RESID 20 (I): CB 39.658 39.658 38.926 0.732 RESID 20 (I): H 8.791 8.791 8.950 -0.159 RESID 21 (P): HA 4.597 4.597 4.293 0.304 RESID 21 (P): C 180.260 180.260 178.631 1.629 RESID 21 (P): CA 66.040 66.040 65.713 0.327 RESID 21 (P): CB 32.103 32.103 31.934 0.169 RESID 22 (D): N 118.233 118.233 119.256 -1.023 RESID 22 (D): HA 4.430 4.430 4.439 -0.009 RESID 22 (D): C 175.920 175.920 176.689 -0.769 RESID 22 (D): CA 56.904 56.904 56.660 0.244 RESID 22 (D): CB 40.129 40.129 40.094 0.035 RESID 22 (D): H 9.847 9.847 8.769 1.078 RESID 23 (A): N 117.465 117.465 118.750 -1.285 RESID 23 (A): HA 4.514 4.514 4.388 0.126 RESID 23 (A): C 175.850 175.850 176.347 -0.497 RESID 23 (A): CA 50.045 50.045 50.725 -0.680 RESID 23 (A): CB 21.971 21.971 19.876 2.095 RESID 23 (A): H 7.499 7.499 7.393 0.106 RESID 24 (D): N 119.319 119.319 118.061 1.258 RESID 24 (D): HA 4.317 4.317 4.268 0.049 RESID 24 (D): C 174.610 174.610 175.377 -0.767 RESID 24 (D): CA 55.609 55.609 55.094 0.515 RESID 24 (D): CB 39.919 39.919 39.805 0.114 RESID 24 (D): H 8.103 8.103 7.704 0.399 RESID 25 (I): N 116.375 116.375 119.588 -3.213 RESID 25 (I): HA 4.414 4.414 4.102 0.312 RESID 25 (I): C 176.540 176.540 174.346 2.194 RESID 25 (I): CA 60.980 60.980 61.140 -0.160 RESID 25 (I): CB 40.753 40.753 38.086 2.667 RESID 25 (I): H 7.081 7.081 7.985 -0.904 RESID 26 (K): N 133.878 133.878 129.665 4.213 RESID 26 (K): HA 5.072 5.072 4.891 0.181 RESID 26 (K): C 175.010 175.010 175.179 -0.169 RESID 26 (K): CA 56.936 56.936 55.398 1.538 RESID 26 (K): CB 33.730 33.730 33.115 0.615 RESID 26 (K): H 9.440 9.440 8.562 0.878 RESID 27 (E): N 123.836 123.836 123.888 -0.052 RESID 27 (E): HA 5.242 5.242 4.767 0.475 RESID 27 (E): CA 52.440 52.440 52.589 -0.149 RESID 27 (E): CB 34.397 34.397 32.522 1.875 RESID 27 (E): H 8.941 8.941 8.043 0.898 RESID 28 (P): HA 4.269 4.269 3.782 0.487 RESID 28 (P): C 174.590 174.590 175.616 -1.026 RESID 28 (P): CA 61.601 61.601 62.432 -0.831 RESID 28 (P): CB 32.693 32.693 31.476 1.217 RESID 29 (V): N 120.301 120.301 125.346 -5.045 RESID 29 (V): HA 4.224 4.224 3.840 0.384 RESID 29 (V): C 174.930 174.930 174.845 0.085 RESID 29 (V): CA 60.019 60.019 61.773 -1.754 RESID 29 (V): CB 33.542 33.542 32.164 1.378 RESID 29 (V): H 8.235 8.235 8.290 -0.055 RESID 30 (Y): N 127.543 127.543 127.448 0.095 RESID 30 (Y): HA 4.657 4.657 4.956 -0.299 RESID 30 (Y): CA 57.678 57.678 55.946 1.732 RESID 30 (Y): CB 38.442 38.442 39.150 -0.708 RESID 30 (Y): H 9.292 9.292 8.692 0.600 RESID 31 (P): HA 4.501 4.501 4.946 -0.445 RESID 31 (P): C 174.470 174.470 175.786 -1.316 RESID 31 (P): CA 63.901 63.901 62.641 1.260 RESID 31 (P): CB 33.651 33.651 33.662 -0.011 RESID 32 (G): N 106.993 106.993 107.425 -0.432 RESID 32 (G): C 172.720 172.720 171.802 0.918 RESID 32 (G): CA 44.575 44.575 44.936 -0.361 RESID 32 (G): H 8.701 8.701 8.342 0.359 RESID 33 (P): HA 4.037 4.037 4.766 -0.729 RESID 33 (P): C 176.030 176.030 177.052 -1.022 RESID 33 (P): CA 61.581 61.581 61.986 -0.405 RESID 33 (P): CB 35.019 35.019 32.710 2.309 RESID 34 (A): N 123.690 123.690 122.469 1.221 RESID 34 (A): HA 4.280 4.280 4.295 -0.015 RESID 34 (A): C 176.520 176.520 177.213 -0.693 RESID 34 (A): CA 51.693 51.693 52.588 -0.895 RESID 34 (A): CB 17.899 17.899 17.956 -0.057 RESID 34 (A): H 7.422 7.422 8.609 -1.187 RESID 35 (T): N 113.816 113.816 115.425 -1.609 RESID 35 (T): HA 4.673 4.673 4.744 -0.071 RESID 35 (T): CA 59.592 59.592 58.316 1.276 RESID 35 (T): CB 68.387 68.387 69.834 -1.447 RESID 35 (T): H 7.732 7.732 7.669 0.063 RESID 36 (P): HA 4.219 4.219 4.203 0.016 RESID 36 (P): C 178.690 178.690 178.367 0.323 RESID 36 (P): CA 66.303 66.303 65.204 1.099 RESID 36 (P): CB 31.644 31.644 31.744 -0.100 RESID 37 (E): N 114.969 114.969 115.413 -0.444 RESID 37 (E): HA 3.994 3.994 4.037 -0.043 RESID 37 (E): C 178.900 178.900 178.016 0.884 RESID 37 (E): CA 59.839 59.839 58.768 1.071 RESID 37 (E): CB 29.269 29.269 28.824 0.445 RESID 37 (E): H 8.375 8.375 8.807 -0.432 RESID 38 (Q): N 122.421 122.421 117.740 4.681 RESID 38 (Q): HA 4.414 4.414 4.172 0.242 RESID 38 (Q): C 178.920 178.920 178.262 0.658 RESID 38 (Q): CA 57.879 57.879 57.782 0.097 RESID 38 (Q): CB 29.175 29.175 29.353 -0.178 RESID 38 (Q): H 7.766 7.766 7.607 0.159 RESID 39 (L): N 117.740 117.740 119.605 -1.865 RESID 39 (L): HA 4.669 4.669 4.362 0.307 RESID 39 (L): C 178.720 178.720 178.773 -0.053 RESID 39 (L): CA 56.031 56.031 56.319 -0.288 RESID 39 (L): CB 41.341 41.341 41.187 0.154 RESID 39 (L): H 8.370 8.370 7.596 0.774 RESID 40 (N): N 115.479 115.479 118.540 -3.061 RESID 40 (N): HA 4.626 4.626 4.603 0.023 RESID 40 (N): C 177.680 177.680 176.603 1.077 RESID 40 (N): CA 54.958 54.958 55.371 -0.413 RESID 40 (N): CB 38.560 38.560 38.618 -0.058 RESID 40 (N): H 7.433 7.433 7.991 -0.558 RESID 41 (R): N 121.156 121.156 117.046 4.110 RESID 41 (R): HA 3.960 3.960 4.299 -0.339 RESID 41 (R): C 176.820 176.820 176.824 -0.004 RESID 41 (R): CA 58.090 58.090 56.797 1.294 RESID 41 (R): CB 29.361 29.361 31.436 -2.075 RESID 41 (R): H 7.729 7.729 7.810 -0.081 RESID 42 (G): N 105.805 105.805 105.966 -0.161 RESID 42 (G): C 171.230 171.230 172.933 -1.703 RESID 42 (G): CA 46.084 46.084 44.720 1.364 RESID 42 (G): H 7.796 7.796 7.739 0.057 RESID 43 (V): N 117.074 117.074 123.740 -6.666 RESID 43 (V): HA 3.742 3.742 4.564 -0.822 RESID 43 (V): C 175.310 175.310 175.932 -0.622 RESID 43 (V): CA 63.294 63.294 64.076 -0.782 RESID 43 (V): CB 29.968 29.968 30.793 -0.825 RESID 43 (V): H 8.417 8.417 8.478 -0.061 RESID 44 (S): N 117.433 117.433 121.016 -3.583 RESID 44 (S): HA 5.469 5.469 4.992 0.477 RESID 44 (S): C 173.830 173.830 172.992 0.838 RESID 44 (S): CA 57.576 57.576 56.783 0.793 RESID 44 (S): CB 68.363 68.363 66.301 2.062 RESID 44 (S): H 8.076 8.076 8.483 -0.407 RESID 45 (F): N 120.559 120.559 118.968 1.591 RESID 45 (F): HA 4.844 4.844 4.849 -0.005 RESID 45 (F): C 175.380 175.380 176.372 -0.992 RESID 45 (F): CA 59.256 59.256 57.727 1.529 RESID 45 (F): CB 38.173 38.173 39.354 -1.181 RESID 45 (F): H 7.763 7.763 8.041 -0.278 RESID 46 (A): N 120.994 120.994 125.080 -4.086 RESID 46 (A): HA 3.851 3.851 4.442 -0.591 RESID 46 (A): C 179.960 179.960 176.528 3.432 RESID 46 (A): CA 55.518 55.518 51.899 3.619 RESID 46 (A): CB 18.536 18.536 19.443 -0.907 RESID 46 (A): H 7.802 7.802 8.668 -0.866 RESID 47 (E): N 115.261 115.261 117.724 -2.463 RESID 47 (E): HA 4.641 4.641 4.505 0.136 RESID 47 (E): C 176.610 176.610 174.982 1.628 RESID 47 (E): CA 54.572 54.572 54.951 -0.379 RESID 47 (E): CB 33.717 33.717 33.211 0.506 RESID 47 (E): H 9.045 9.045 7.930 1.115 RESID 48 (E): N 122.843 122.843 121.199 1.644 RESID 48 (E): HA 3.605 3.605 4.202 -0.597 RESID 48 (E): C 176.260 176.260 175.163 1.097 RESID 48 (E): CA 58.659 58.659 56.594 2.065 RESID 48 (E): CB 30.345 30.345 28.072 2.273 RESID 48 (E): H 9.220 9.220 8.673 0.547 RESID 49 (N): N 114.278 114.278 120.425 -6.147 RESID 49 (N): HA 4.813 4.813 4.651 0.162 RESID 49 (N): C 174.530 174.530 174.516 0.014 RESID 49 (N): CA 52.322 52.322 52.846 -0.524 RESID 49 (N): CB 37.179 37.179 39.574 -2.395 RESID 49 (N): H 8.288 8.288 8.142 0.146 RESID 50 (E): N 120.295 120.295 120.409 -0.114 RESID 50 (E): HA 4.248 4.248 4.445 -0.197 RESID 50 (E): C 173.650 173.650 174.474 -0.824 RESID 50 (E): CA 55.656 55.656 55.920 -0.264 RESID 50 (E): CB 29.497 29.497 30.865 -1.368 RESID 50 (E): H 6.604 6.604 8.549 -1.945 RESID 51 (S): N 120.204 120.204 114.683 5.521 RESID 51 (S): HA 4.711 4.711 4.737 -0.026 RESID 51 (S): C 174.920 174.920 174.146 0.774 RESID 51 (S): CA 55.810 55.810 57.400 -1.590 RESID 51 (S): CB 65.607 65.607 65.344 0.263 RESID 51 (S): H 9.595 9.595 7.813 1.782 RESID 52 (L): N 123.411 123.411 125.776 -2.365 RESID 52 (L): HA 4.295 4.295 4.357 -0.062 RESID 52 (L): C 177.180 177.180 177.308 -0.128 RESID 52 (L): CA 55.921 55.921 56.074 -0.152 RESID 52 (L): CB 40.169 40.169 42.195 -2.026 RESID 52 (L): H 8.778 8.778 8.831 -0.052 RESID 53 (D): N 118.958 118.958 116.216 2.742 RESID 53 (D): HA 4.867 4.867 4.762 0.105 RESID 53 (D): C 176.010 176.010 175.974 0.036 RESID 53 (D): CA 54.281 54.281 53.006 1.275 RESID 53 (D): CB 41.950 41.950 41.131 0.819 RESID 53 (D): H 8.261 8.261 8.078 0.183 RESID 54 (D): N 122.643 122.643 119.372 3.271 RESID 54 (D): HA 4.392 4.392 4.622 -0.230 RESID 54 (D): C 176.670 176.670 176.527 0.143 RESID 54 (D): CA 55.256 55.256 54.069 1.187 RESID 54 (D): CB 40.519 40.519 42.141 -1.622 RESID 54 (D): H 7.326 7.326 7.562 -0.236 RESID 55 (Q): N 119.949 119.949 117.499 2.450 RESID 55 (Q): HA 3.992 3.992 4.295 -0.303 RESID 55 (Q): C 175.280 175.280 175.572 -0.292 RESID 55 (Q): CA 59.550 59.550 57.742 1.808 RESID 55 (Q): CB 26.428 26.428 29.718 -3.290 RESID 56 (N): N 115.264 115.264 118.575 -3.311 RESID 56 (N): HA 5.094 5.094 4.927 0.167 RESID 56 (N): C 175.060 175.060 174.643 0.417 RESID 56 (N): CA 51.118 51.118 52.520 -1.402 RESID 56 (N): CB 38.460 38.460 39.288 -0.828 RESID 56 (N): H 9.272 9.272 8.295 0.977 RESID 57 (I): N 132.871 132.871 128.500 4.371 RESID 57 (I): HA 4.276 4.276 4.296 -0.020 RESID 57 (I): C 174.360 174.360 174.725 -0.365 RESID 57 (I): CA 61.017 61.017 60.242 0.775 RESID 57 (I): CB 38.941 38.941 37.358 1.583 RESID 57 (I): H 8.140 8.140 7.763 0.377 RESID 58 (S): N 123.550 123.550 121.786 1.764 RESID 58 (S): HA 5.809 5.809 4.774 1.035 RESID 58 (S): C 174.820 174.820 174.303 0.517 RESID 58 (S): CA 57.523 57.523 57.259 0.264 RESID 58 (S): CB 64.172 64.172 63.059 1.113 RESID 58 (S): H 8.370 8.370 8.313 0.057 RESID 59 (I): N 127.136 127.136 125.339 1.797 RESID 59 (I): HA 4.257 4.257 4.698 -0.441 RESID 59 (I): C 172.420 172.420 175.382 -2.962 RESID 59 (I): CA 61.282 61.282 60.492 0.790 RESID 59 (I): CB 42.311 42.311 38.480 3.831 RESID 59 (I): H 9.283 9.283 7.559 1.724 RESID 60 (A): N 129.776 129.776 130.244 -0.468 RESID 60 (A): HA 5.626 5.626 5.179 0.447 RESID 60 (A): C 174.470 174.470 176.141 -1.671 RESID 60 (A): CA 49.721 49.721 49.882 -0.161 RESID 60 (A): CB 22.858 22.858 21.942 0.916 RESID 60 (A): H 9.194 9.194 9.213 -0.019 RESID 61 (G): N 102.548 102.548 109.763 -7.215 RESID 61 (G): C 171.770 171.770 171.726 0.044 RESID 61 (G): CA 44.378 44.378 45.445 -1.067 RESID 61 (G): H 7.993 7.993 8.800 -0.807 RESID 62 (H): N 119.886 119.886 119.237 0.649 RESID 62 (H): HA 4.648 4.648 3.353 1.295 RESID 62 (H): C 175.030 175.030 173.275 1.755 RESID 62 (H): CA 56.512 56.512 52.873 3.639 RESID 62 (H): CB 32.223 32.223 28.654 3.570 RESID 62 (H): H 9.169 9.169 7.388 1.781 RESID 63 (T): N 125.520 125.520 118.910 6.610 RESID 63 (T): HA 4.789 4.789 4.481 0.308 RESID 63 (T): C 172.790 172.790 174.523 -1.733 RESID 63 (T): CA 58.820 58.820 62.130 -3.310 RESID 63 (T): CB 68.221 68.221 69.561 -1.340 RESID 64 (F): N 125.400 125.400 130.972 -5.572 RESID 64 (F): HA 5.107 5.107 4.945 0.162 RESID 64 (F): C 175.960 175.960 174.747 1.213 RESID 64 (F): CA 55.653 55.653 58.017 -2.365 RESID 64 (F): CB 42.154 42.154 38.543 3.611 RESID 64 (F): H 8.787 8.787 9.264 -0.477 RESID 65 (I): N 121.692 121.692 121.657 0.035 RESID 65 (I): HA 3.997 3.997 4.251 -0.254 RESID 65 (I): C 176.130 176.130 174.911 1.219 RESID 65 (I): CA 63.293 63.293 59.621 3.672 RESID 65 (I): CB 38.464 38.464 39.635 -1.171 RESID 65 (I): H 8.731 8.731 7.954 0.777 RESID 66 (D): N 117.254 117.254 121.372 -4.118 RESID 66 (D): HA 4.610 4.610 4.389 0.221 RESID 66 (D): C 175.730 175.730 175.019 0.711 RESID 66 (D): CA 54.001 54.001 55.325 -1.323 RESID 66 (D): CB 40.467 40.467 40.213 0.254 RESID 66 (D): H 8.432 8.432 7.992 0.440 RESID 67 (R): N 119.705 119.705 123.776 -4.071 RESID 67 (R): HA 4.862 4.862 4.687 0.175 RESID 67 (R): C 172.710 172.710 174.859 -2.149 RESID 67 (R): CA 53.460 53.460 53.585 -0.125 RESID 67 (R): CB 32.134 32.134 30.623 1.511 RESID 67 (R): H 7.789 7.789 8.449 -0.660 RESID 68 (P): HA 4.332 4.332 4.297 0.035 RESID 68 (P): C 176.880 176.880 177.559 -0.679 RESID 68 (P): CA 64.468 64.468 64.805 -0.337 RESID 68 (P): CB 32.411 32.411 32.005 0.405 RESID 69 (N): N 113.699 113.699 116.391 -2.692 RESID 69 (N): HA 4.872 4.872 4.636 0.236 RESID 69 (N): C 174.510 174.510 174.034 0.476 RESID 69 (N): CA 53.187 53.187 53.600 -0.413 RESID 69 (N): CB 38.728 38.728 37.258 1.470 RESID 69 (N): H 8.485 8.485 8.617 -0.132 RESID 70 (Y): N 120.850 120.850 119.142 1.708 RESID 70 (Y): HA 4.673 4.673 4.549 0.124 RESID 70 (Y): C 175.380 175.380 173.373 2.007 RESID 70 (Y): CA 57.518 57.518 57.566 -0.048 RESID 70 (Y): CB 40.697 40.697 40.311 0.386 RESID 70 (Y): H 7.906 7.906 8.182 -0.276 RESID 71 (Q): N 127.817 127.817 116.004 11.813 RESID 71 (Q): HA 3.020 3.020 4.347 -1.327 RESID 71 (Q): C 175.450 175.450 174.340 1.110 RESID 71 (Q): CA 59.286 59.286 54.640 4.646 RESID 71 (Q): CB 25.185 25.185 32.537 -7.352 RESID 71 (Q): H 9.200 9.200 7.442 1.758 RESID 72 (F): N 121.430 121.430 118.642 2.788 RESID 72 (F): HA 5.064 5.064 4.646 0.418 RESID 72 (F): C 176.550 176.550 176.998 -0.448 RESID 72 (F): CA 52.341 52.341 58.247 -5.906 RESID 72 (F): CB 37.731 37.731 37.810 -0.079 RESID 72 (F): H 8.378 8.378 8.876 -0.498 RESID 73 (T): N 121.742 121.742 117.350 4.392 RESID 73 (T): HA 4.176 4.176 4.401 -0.225 RESID 73 (T): C 175.710 175.710 175.746 -0.036 RESID 73 (T): CA 68.104 68.104 64.428 3.676 RESID 73 (T): CB 69.543 69.543 68.586 0.957 RESID 73 (T): H 8.853 8.853 7.952 0.901 RESID 74 (N): N 117.260 117.260 120.271 -3.011 RESID 74 (N): HA 5.081 5.081 4.731 0.350 RESID 74 (N): C 176.690 176.690 176.492 0.198 RESID 74 (N): CA 52.326 52.326 52.820 -0.494 RESID 74 (N): CB 39.614 39.614 38.476 1.138 RESID 74 (N): H 9.807 9.807 7.682 2.125 RESID 75 (L): N 122.386 122.386 122.148 0.238 RESID 75 (L): HA 3.455 3.455 4.199 -0.744 RESID 75 (L): C 176.090 176.090 177.258 -1.168 RESID 75 (L): CA 57.548 57.548 56.017 1.531 RESID 75 (L): CB 41.058 41.058 41.542 -0.484 RESID 75 (L): H 7.781 7.781 7.627 0.154 RESID 76 (K): N 112.361 112.361 119.869 -7.508 RESID 76 (K): HA 4.299 4.299 4.092 0.207 RESID 76 (K): C 175.780 175.780 177.541 -1.761 RESID 76 (K): CA 57.627 57.627 58.716 -1.089 RESID 76 (K): CB 31.550 31.550 31.576 -0.027 RESID 76 (K): H 7.503 7.503 7.694 -0.191 RESID 77 (A): N 123.518 123.518 120.711 2.807 RESID 77 (A): HA 4.260 4.260 4.255 0.005 RESID 77 (A): C 178.480 178.480 177.142 1.338 RESID 77 (A): CA 53.030 53.030 52.152 0.878 RESID 77 (A): CB 19.412 19.412 18.800 0.612 RESID 77 (A): H 7.872 7.872 7.691 0.181 RESID 78 (A): N 120.458 120.458 119.914 0.544 RESID 78 (A): HA 4.088 4.088 4.475 -0.387 RESID 78 (A): C 174.780 174.780 175.917 -1.137 RESID 78 (A): CA 51.953 51.953 51.251 0.702 RESID 78 (A): CB 19.194 19.194 21.273 -2.079 RESID 78 (A): H 8.077 8.077 7.535 0.542 RESID 79 (K): N 116.811 116.811 116.737 0.074 RESID 79 (K): HA 4.577 4.577 4.745 -0.168 RESID 79 (K): C 176.560 176.560 176.415 0.145 RESID 79 (K): CA 54.039 54.039 55.368 -1.329 RESID 79 (K): CB 35.860 35.860 34.193 1.667 RESID 79 (K): H 8.397 8.397 8.403 -0.006 RESID 80 (K): N 120.563 120.563 118.060 2.503 RESID 80 (K): HA 3.604 3.604 4.191 -0.587 RESID 80 (K): C 177.710 177.710 176.791 0.919 RESID 80 (K): CA 59.783 59.783 58.621 1.162 RESID 80 (K): CB 31.520 31.520 32.323 -0.803 RESID 80 (K): H 8.574 8.574 8.609 -0.035 RESID 81 (G): N 114.630 114.630 105.817 8.813 RESID 81 (G): C 174.530 174.530 173.759 0.771 RESID 81 (G): CA 45.080 45.080 44.132 0.948 RESID 81 (G): H 9.240 9.240 8.149 1.091 RESID 82 (S): N 119.022 119.022 116.672 2.350 RESID 82 (S): HA 4.285 4.285 4.669 -0.384 RESID 82 (S): C 173.990 173.990 173.276 0.714 RESID 82 (S): CA 61.863 61.863 57.578 4.285 RESID 82 (S): CB 63.409 63.409 65.374 -1.966 RESID 82 (S): H 8.610 8.610 7.649 0.961 RESID 83 (M): N 122.063 122.063 120.726 1.337 RESID 83 (M): HA 5.123 5.123 4.656 0.467 RESID 83 (M): C 176.200 176.200 174.151 2.049 RESID 83 (M): CA 53.772 53.772 54.379 -0.607 RESID 83 (M): CB 32.105 32.105 34.599 -2.494 RESID 83 (M): H 8.486 8.486 8.394 0.092 RESID 84 (V): N 121.268 121.268 125.312 -4.044 RESID 84 (V): HA 4.438 4.438 4.215 0.223 RESID 84 (V): C 173.730 173.730 174.574 -0.844 RESID 84 (V): CA 60.769 60.769 61.601 -0.832 RESID 84 (V): CB 35.552 35.552 32.033 3.519 RESID 84 (V): H 8.784 8.784 8.625 0.159 RESID 85 (Y): N 123.674 123.674 127.544 -3.870 RESID 85 (Y): HA 5.688 5.688 5.327 0.361 RESID 85 (Y): C 174.790 174.790 175.197 -0.407 RESID 85 (Y): CA 55.812 55.812 57.038 -1.226 RESID 85 (Y): CB 40.740 40.740 40.346 0.394 RESID 85 (Y): H 9.296 9.296 9.184 0.112 RESID 86 (F): N 125.339 125.339 125.831 -0.492 RESID 86 (F): HA 5.997 5.997 5.311 0.686 RESID 86 (F): C 173.530 173.530 174.000 -0.470 RESID 86 (F): CA 53.702 53.702 55.816 -2.114 RESID 86 (F): CB 42.873 42.873 40.940 1.933 RESID 86 (F): H 9.665 9.665 9.345 0.320 RESID 87 (K): N 130.196 130.196 129.880 0.316 RESID 87 (K): HA 5.163 5.163 5.054 0.109 RESID 87 (K): C 175.040 175.040 174.538 0.502 RESID 87 (K): CA 55.362 55.362 54.813 0.549 RESID 87 (K): CB 34.381 34.381 34.931 -0.550 RESID 87 (K): H 9.434 9.434 9.187 0.247 RESID 88 (V): N 121.182 121.182 128.635 -7.453 RESID 88 (V): HA 4.374 4.374 4.494 -0.120 RESID 88 (V): C 175.770 175.770 176.002 -0.232 RESID 88 (V): CA 59.360 59.360 60.582 -1.222 RESID 88 (V): CB 33.952 33.952 32.758 1.194 RESID 88 (V): H 8.072 8.072 8.442 -0.370 RESID 89 (G): N 115.699 115.699 118.319 -2.620 RESID 89 (G): C 175.140 175.140 174.122 1.018 RESID 89 (G): CA 47.237 47.237 47.071 0.166 RESID 89 (G): H 9.071 9.071 8.367 0.704 RESID 90 (N): N 124.843 124.843 124.179 0.664 RESID 90 (N): HA 4.790 4.790 4.812 -0.022 RESID 90 (N): C 174.960 174.960 174.459 0.501 RESID 90 (N): CA 53.126 53.126 52.469 0.657 RESID 90 (N): CB 38.672 38.672 40.337 -1.665 RESID 90 (N): H 9.015 9.015 8.261 0.754 RESID 91 (E): N 121.207 121.207 120.999 0.208 RESID 91 (E): HA 4.614 4.614 4.605 0.009 RESID 91 (E): C 175.740 175.740 174.877 0.863 RESID 91 (E): CA 55.763 55.763 55.704 0.059 RESID 91 (E): CB 32.505 32.505 32.215 0.290 RESID 91 (E): H 8.459 8.459 8.064 0.395 RESID 92 (T): N 120.456 120.456 117.347 3.109 RESID 92 (T): HA 4.662 4.662 4.953 -0.291 RESID 92 (T): C 174.150 174.150 174.169 -0.019 RESID 92 (T): CA 62.719 62.719 61.219 1.500 RESID 92 (T): CB 69.590 69.590 70.555 -0.965 RESID 92 (T): H 8.755 8.755 8.410 0.345 RESID 93 (R): N 129.018 129.018 124.546 4.472 RESID 93 (R): HA 4.512 4.512 4.723 -0.211 RESID 93 (R): C 174.530 174.530 175.142 -0.612 RESID 93 (R): CA 56.040 56.040 53.306 2.734 RESID 93 (R): CB 32.703 32.703 33.156 -0.453 RESID 93 (R): H 9.333 9.333 8.513 0.820 RESID 94 (K): N 122.361 122.361 122.226 0.135 RESID 94 (K): HA 5.116 5.116 4.798 0.318 RESID 94 (K): C 174.680 174.680 175.656 -0.976 RESID 94 (K): CA 55.194 55.194 55.597 -0.403 RESID 94 (K): CB 35.582 35.582 33.794 1.788 RESID 94 (K): H 8.415 8.415 8.765 -0.350 RESID 95 (Y): N 119.716 119.716 120.867 -1.151 RESID 95 (Y): HA 5.068 5.068 5.084 -0.016 RESID 95 (Y): C 173.340 173.340 174.275 -0.935 RESID 95 (Y): CA 55.226 55.226 57.047 -1.821 RESID 95 (Y): CB 43.500 43.500 42.570 0.930 RESID 95 (Y): H 9.063 9.063 8.899 0.164 RESID 96 (K): N 119.676 119.676 121.116 -1.440 RESID 96 (K): HA 5.110 5.110 4.879 0.231 RESID 96 (K): C 176.800 176.800 175.704 1.096 RESID 96 (K): CA 54.248 54.248 53.908 0.340 RESID 96 (K): CB 36.440 36.440 35.776 0.664 RESID 96 (K): H 8.997 8.997 9.011 -0.014 RESID 97 (M): N 125.305 125.305 125.759 -0.454 RESID 97 (M): HA 4.566 4.566 4.702 -0.136 RESID 97 (M): C 176.090 176.090 176.643 -0.553 RESID 97 (M): CA 57.123 57.123 53.904 3.220 RESID 97 (M): CB 32.490 32.490 29.831 2.659 RESID 97 (M): H 9.234 9.234 8.522 0.712 RESID 98 (T): N 120.886 120.886 115.404 5.482 RESID 98 (T): HA 4.569 4.569 4.301 0.268 RESID 98 (T): C 173.850 173.850 175.436 -1.586 RESID 98 (T): CA 62.730 62.730 63.088 -0.358 RESID 98 (T): CB 70.844 70.844 69.454 1.390 RESID 98 (T): H 10.168 10.168 8.366 1.802 RESID 99 (S): N 115.211 115.211 117.564 -2.353 RESID 99 (S): HA 4.632 4.632 4.743 -0.111 RESID 99 (S): CA 58.227 58.227 58.062 0.166 RESID 99 (S): CB 64.728 64.728 66.149 -1.421 RESID 99 (S): H 7.853 7.853 7.838 0.015 RESID 100 (I): N 125.517 125.517 125.218 0.299 RESID 100 (I): HA 4.702 4.702 4.546 0.156 RESID 100 (I): C 175.820 175.820 175.142 0.678 RESID 100 (I): CA 61.004 61.004 60.619 0.385 RESID 100 (I): CB 41.608 41.608 38.892 2.716 RESID 100 (I): H 8.117 8.117 8.655 -0.538 RESID 101 (R): N 124.429 124.429 127.174 -2.745 RESID 101 (R): HA 4.708 4.708 4.681 0.027 RESID 101 (R): C 173.570 173.570 174.176 -0.606 RESID 101 (R): CA 54.861 54.861 54.304 0.557 RESID 101 (R): CB 33.844 33.844 33.188 0.656 RESID 101 (R): H 8.805 8.805 7.892 0.913 RESID 102 (D): N 121.743 121.743 121.964 -0.221 RESID 102 (D): HA 5.265 5.265 5.526 -0.261 RESID 102 (D): C 175.910 175.910 175.463 0.447 RESID 102 (D): CA 54.192 54.192 52.395 1.797 RESID 102 (D): CB 42.057 42.057 42.099 -0.042 RESID 102 (D): H 8.393 8.393 8.383 0.010 RESID 103 (V): N 123.458 123.458 115.930 7.528 RESID 103 (V): HA 4.753 4.753 4.648 0.105 RESID 103 (V): CA 60.180 60.180 59.611 0.569 RESID 103 (V): CB 34.781 34.781 35.551 -0.770 RESID 103 (V): H 9.200 9.200 8.904 0.296 RESID 105 (P): HA 4.388 4.388 4.358 0.030 RESID 105 (P): CA 63.347 63.347 63.673 -0.326 RESID 105 (P): CB 32.699 32.699 30.839 1.860 RESID 106 (T): N 100.190 100.190 120.317 -20.127 RESID 106 (T): HA 4.258 4.258 4.563 -0.305 RESID 106 (T): C 175.040 175.040 173.966 1.074 RESID 106 (T): CA 60.672 60.672 60.929 -0.257 RESID 106 (T): CB 68.779 68.779 71.595 -2.816 RESID 106 (T): H 6.681 6.681 7.779 -1.098 RESID 107 (D): N 126.302 126.302 124.996 1.306 RESID 107 (D): HA 4.960 4.960 4.638 0.322 RESID 107 (D): C 176.660 176.660 177.359 -0.699 RESID 107 (D): CA 55.029 55.029 54.353 0.676 RESID 107 (D): CB 39.480 39.480 41.475 -1.995 RESID 107 (D): H 7.671 7.671 8.355 -0.684 RESID 108 (V): N 116.378 116.378 117.339 -0.961 RESID 108 (V): HA 3.949 3.949 4.037 -0.088 RESID 108 (V): C 177.490 177.490 176.496 0.994 RESID 108 (V): CA 63.284 63.284 64.098 -0.814 RESID 108 (V): CB 31.781 31.781 31.720 0.061 RESID 108 (V): H 8.066 8.066 8.270 -0.204 RESID 109 (E): HA 4.260 4.260 4.196 0.064 RESID 109 (E): C 176.140 176.140 177.420 -1.280 RESID 109 (E): CA 58.060 58.060 58.737 -0.677 RESID 109 (E): CB 28.643 28.643 29.170 -0.527 RESID 109 (E): H 9.121 9.121 8.918 0.203 RESID 110 (V): N 116.420 116.420 111.648 4.772 RESID 110 (V): HA 3.893 3.893 4.292 -0.399 RESID 110 (V): C 176.870 176.870 175.460 1.410 RESID 110 (V): CA 63.867 63.867 61.881 1.986 RESID 110 (V): CB 31.664 31.664 32.691 -1.027 RESID 110 (V): H 7.585 7.585 7.387 0.198 RESID 111 (L): N 119.022 119.022 120.786 -1.764 RESID 111 (L): HA 4.206 4.206 4.566 -0.360 RESID 111 (L): C 178.110 178.110 176.282 1.828 RESID 111 (L): CA 54.651 54.651 53.919 0.732 RESID 111 (L): CB 41.509 41.509 43.925 -2.416 RESID 112 (D): N 120.959 120.959 121.181 -0.222 RESID 112 (D): HA 4.562 4.562 4.784 -0.222 RESID 112 (D): C 177.040 177.040 175.411 1.629 RESID 112 (D): CA 55.007 55.007 53.731 1.276 RESID 112 (D): CB 41.168 41.168 42.455 -1.287 RESID 112 (D): H 7.628 7.628 8.398 -0.770 RESID 113 (E): N 120.673 120.673 122.925 -2.252 RESID 113 (E): HA 4.638 4.638 4.531 0.107 RESID 113 (E): C 177.250 177.250 175.811 1.439 RESID 113 (E): CA 55.922 55.922 56.159 -0.237 RESID 113 (E): CB 31.638 31.638 30.148 1.490 RESID 113 (E): H 8.703 8.703 8.633 0.070 RESID 114 (Q): N 124.108 124.108 123.821 0.287 RESID 114 (Q): HA 4.357 4.357 4.576 -0.219 RESID 114 (Q): C 175.220 175.220 174.708 0.512 RESID 114 (Q): CA 53.657 53.657 54.427 -0.770 RESID 114 (Q): CB 28.340 28.340 29.808 -1.468 RESID 114 (Q): H 8.516 8.516 8.374 0.142 RESID 115 (K): N 122.057 122.057 119.099 2.958 RESID 115 (K): HA 4.021 4.021 4.378 -0.357 RESID 115 (K): CA 57.685 57.685 56.130 1.555 RESID 115 (K): CB 32.359 32.359 32.796 -0.437 RESID 115 (K): H 8.228 8.228 8.216 0.012 RESID 116 (G): N 111.583 111.583 107.838 3.745 RESID 116 (G): C 174.220 174.220 173.237 0.983 RESID 116 (G): CA 45.392 45.392 44.529 0.863 RESID 116 (G): H 8.739 8.739 8.088 0.650 RESID 117 (K): N 119.104 119.104 119.429 -0.325 RESID 117 (K): HA 4.483 4.483 4.404 0.079 RESID 117 (K): C 176.280 176.280 177.721 -1.441 RESID 117 (K): CA 55.070 55.070 56.038 -0.968 RESID 117 (K): CB 33.843 33.843 32.880 0.963 RESID 117 (K): H 7.562 7.562 8.826 -1.264 RESID 118 (D): N 119.595 119.595 119.727 -0.132 RESID 118 (D): HA 4.581 4.581 4.445 0.136 RESID 118 (D): C 176.570 176.570 176.357 0.213 RESID 118 (D): CA 54.828 54.828 57.016 -2.188 RESID 118 (D): CB 41.630 41.630 41.032 0.598 RESID 118 (D): H 8.163 8.163 8.612 -0.449 RESID 119 (K): N 121.920 121.920 119.271 2.649 RESID 119 (K): HA 4.652 4.652 4.889 -0.237 RESID 119 (K): C 175.840 175.840 175.120 0.720 RESID 119 (K): CA 58.059 58.059 55.280 2.779 RESID 119 (K): CB 32.959 32.959 32.875 0.084 RESID 119 (K): H 8.935 8.935 8.180 0.755 RESID 120 (Q): N 116.152 116.152 122.522 -6.370 RESID 120 (Q): HA 5.746 5.746 5.010 0.736 RESID 120 (Q): C 174.440 174.440 174.919 -0.479 RESID 120 (Q): CA 53.930 53.930 53.862 0.068 RESID 120 (Q): CB 34.366 34.366 30.694 3.672 RESID 120 (Q): H 9.537 9.537 8.578 0.959 RESID 121 (L): N 121.469 121.469 128.148 -6.679 RESID 121 (L): HA 5.266 5.266 4.499 0.767 RESID 121 (L): C 176.490 176.490 176.686 -0.196 RESID 121 (L): CA 52.743 52.743 53.991 -1.248 RESID 121 (L): CB 45.256 45.256 41.100 4.156 RESID 121 (L): H 8.921 8.921 8.982 -0.061 RESID 122 (T): N 120.027 120.027 122.449 -2.422 RESID 122 (T): HA 4.549 4.549 4.323 0.226 RESID 122 (T): C 173.350 173.350 174.114 -0.764 RESID 122 (T): CA 62.453 62.453 62.691 -0.238 RESID 122 (T): CB 69.386 69.386 67.539 1.847 RESID 122 (T): H 8.981 8.981 8.369 0.612 RESID 123 (L): N 127.519 127.519 129.440 -1.921 RESID 123 (L): HA 5.304 5.304 4.637 0.667 RESID 123 (L): C 175.880 175.880 175.694 0.186 RESID 123 (L): CA 52.777 52.777 54.447 -1.671 RESID 123 (L): CB 41.165 41.165 41.541 -0.376 RESID 123 (L): H 9.465 9.465 8.555 0.910 RESID 124 (I): N 123.708 123.708 125.799 -2.091 RESID 124 (I): HA 4.986 4.986 4.514 0.472 RESID 124 (I): C 177.140 177.140 175.105 2.035 RESID 124 (I): CA 60.141 60.141 60.810 -0.669 RESID 124 (I): CB 42.304 42.304 38.222 4.082 RESID 124 (I): H 9.267 9.267 8.751 0.516 RESID 125 (T): N 116.782 116.782 121.169 -4.387 RESID 125 (T): HA 5.172 5.172 5.332 -0.160 RESID 125 (T): C 174.550 174.550 174.132 0.418 RESID 125 (T): CA 59.877 59.877 59.964 -0.087 RESID 125 (T): CB 70.597 70.597 71.352 -0.755 RESID 125 (T): H 8.831 8.831 8.147 0.684 RESID 126 (C): N 120.923 120.923 127.080 -6.157 RESID 126 (C): HA 4.542 4.542 4.984 -0.442 RESID 126 (C): C 172.560 172.560 174.397 -1.837 RESID 126 (C): CA 55.046 55.046 57.170 -2.124 RESID 126 (C): CB 41.712 41.712 26.424 15.288 RESID 126 (C): H 8.194 8.194 9.143 -0.949 RESID 127 (D): N 120.945 120.945 121.701 -0.756 RESID 127 (D): HA 5.332 5.332 4.738 0.594 RESID 127 (D): C 174.530 174.530 175.512 -0.982 RESID 127 (D): CA 52.913 52.913 54.811 -1.898 RESID 127 (D): CB 45.333 45.333 42.150 3.183 RESID 127 (D): H 8.829 8.829 7.827 1.002 RESID 128 (D): N 120.123 120.123 125.699 -5.576 RESID 128 (D): HA 4.360 4.360 4.678 -0.318 RESID 128 (D): C 174.820 174.820 175.542 -0.722 RESID 128 (D): CA 54.949 54.949 52.784 2.165 RESID 128 (D): CB 39.459 39.459 41.676 -2.217 RESID 128 (D): H 9.271 9.271 8.665 0.606 RESID 129 (Y): N 123.570 123.570 119.125 4.445 RESID 129 (Y): HA 3.753 3.753 4.118 -0.365 RESID 129 (Y): C 175.320 175.320 173.887 1.433 RESID 129 (Y): CA 59.258 59.258 58.118 1.140 RESID 129 (Y): CB 36.106 36.106 36.216 -0.110 RESID 129 (Y): H 8.498 8.498 8.327 0.171 RESID 130 (N): N 128.701 128.701 122.744 5.957 RESID 130 (N): HA 4.491 4.491 4.645 -0.154 RESID 130 (N): C 174.820 174.820 175.279 -0.459 RESID 130 (N): CA 51.459 51.459 52.076 -0.617 RESID 130 (N): CB 38.788 38.788 38.231 0.557 RESID 130 (N): H 8.019 8.019 8.439 -0.420 RESID 131 (E): N 123.511 123.511 122.973 0.538 RESID 131 (E): HA 3.685 3.685 3.772 -0.087 RESID 131 (E): C 177.710 177.710 177.200 0.510 RESID 131 (E): CA 58.127 58.127 58.514 -0.387 RESID 131 (E): CB 29.414 29.414 28.843 0.571 RESID 131 (E): H 8.694 8.694 7.474 1.220 RESID 132 (K): N 118.025 118.025 120.261 -2.236 RESID 132 (K): HA 4.129 4.129 4.093 0.036 RESID 132 (K): C 178.440 178.440 177.709 0.731 RESID 132 (K): CA 58.172 58.172 57.966 0.206 RESID 132 (K): CB 32.291 32.291 32.513 -0.222 RESID 132 (K): H 8.108 8.108 7.922 0.186 RESID 133 (T): N 106.535 106.535 106.798 -0.263 RESID 133 (T): HA 4.261 4.261 4.426 -0.165 RESID 133 (T): C 176.430 176.430 176.047 0.383 RESID 133 (T): CA 61.154 61.154 62.106 -0.952 RESID 133 (T): CB 69.668 69.668 71.407 -1.739 RESID 133 (T): H 7.139 7.139 7.566 -0.427 RESID 134 (G): N 111.728 111.728 112.047 -0.319 RESID 134 (G): C 173.740 173.740 173.191 0.549 RESID 134 (G): CA 45.836 45.836 45.604 0.232 RESID 134 (G): H 8.343 8.343 8.380 -0.037 RESID 135 (V): N 116.553 116.553 118.014 -1.461 RESID 135 (V): HA 4.249 4.249 4.650 -0.401 RESID 135 (V): C 174.850 174.850 175.721 -0.871 RESID 135 (V): CA 60.267 60.267 60.417 -0.150 RESID 135 (V): CB 35.118 35.118 34.043 1.075 RESID 135 (V): H 6.845 6.845 7.236 -0.391 RESID 136 (W): N 125.632 125.632 126.429 -0.797 RESID 136 (W): HA 4.437 4.437 4.848 -0.411 RESID 136 (W): C 175.910 175.910 175.738 0.172 RESID 136 (W): CA 57.060 57.060 56.943 0.117 RESID 136 (W): CB 29.174 29.174 28.695 0.479 RESID 136 (W): H 8.546 8.546 8.921 -0.375 RESID 137 (E): N 123.199 123.199 123.487 -0.288 RESID 137 (E): HA 4.255 4.255 4.273 -0.018 RESID 137 (E): C 175.840 175.840 175.804 0.036 RESID 137 (E): CA 58.699 58.699 56.110 2.589 RESID 137 (E): CB 30.366 30.366 30.593 -0.227 RESID 137 (E): H 8.371 8.371 8.192 0.179 RESID 138 (K): N 118.299 118.299 121.169 -2.870 RESID 138 (K): HA 4.910 4.910 4.136 0.774 RESID 138 (K): C 177.520 177.520 176.452 1.068 RESID 138 (K): CA 55.263 55.263 56.775 -1.512 RESID 138 (K): CB 35.856 35.856 32.638 3.218 RESID 138 (K): H 8.423 8.423 8.105 0.318 RESID 139 (R): N 123.393 123.393 128.590 -5.197 RESID 139 (R): HA 5.260 5.260 4.224 1.036 RESID 139 (R): C 175.220 175.220 175.332 -0.112 RESID 139 (R): CA 54.803 54.803 56.809 -2.006 RESID 139 (R): CB 35.882 35.882 30.650 5.232 RESID 139 (R): H 8.655 8.655 8.298 0.357 RESID 140 (K): HA 4.929 4.929 4.818 0.111 RESID 140 (K): C 174.760 174.760 175.418 -0.658 RESID 140 (K): CA 55.507 55.507 55.527 -0.020 RESID 140 (K): CB 35.856 35.856 34.801 1.055 RESID 140 (K): H 8.420 8.420 8.783 -0.363 RESID 141 (I): N 118.091 118.091 123.440 -5.349 RESID 141 (I): HA 5.385 5.385 4.356 1.029 RESID 141 (I): C 173.910 173.910 174.804 -0.894 RESID 141 (I): CA 58.544 58.544 60.209 -1.665 RESID 141 (I): CB 40.349 40.349 38.378 1.971 RESID 141 (I): H 8.837 8.837 8.878 -0.041 RESID 142 (F): N 125.366 125.366 128.130 -2.764 RESID 142 (F): HA 4.901 4.901 4.817 0.084 RESID 142 (F): C 174.680 174.680 175.026 -0.346 RESID 142 (F): CA 55.861 55.861 56.826 -0.965 RESID 142 (F): CB 39.423 39.423 39.164 0.259 RESID 142 (F): H 9.389 9.389 8.535 0.854 RESID 143 (V): N 123.641 123.641 125.740 -2.099 RESID 143 (V): HA 4.904 4.904 4.408 0.496 RESID 143 (V): C 174.780 174.780 174.696 0.084 RESID 143 (V): CA 61.262 61.262 61.132 0.130 RESID 143 (V): CB 33.464 33.464 30.983 2.481 RESID 143 (V): H 9.194 9.194 9.065 0.129 RESID 144 (A): N 131.115 131.115 131.993 -0.878 RESID 144 (A): HA 5.314 5.314 5.246 0.068 RESID 144 (A): C 175.610 175.610 177.057 -1.447 RESID 144 (A): CA 49.848 49.848 50.038 -0.190 RESID 144 (A): CB 22.243 22.243 20.035 2.208 RESID 144 (A): H 9.148 9.148 8.771 0.377 RESID 145 (T): N 118.525 118.525 123.439 -4.914 RESID 145 (T): HA 4.980 4.980 4.591 0.389 RESID 145 (T): C 174.760 174.760 174.318 0.442 RESID 145 (T): CA 62.232 62.232 62.722 -0.490 RESID 145 (T): CB 70.337 70.337 69.926 0.411 RESID 145 (T): H 8.705 8.705 8.507 0.198 RESID 146 (E): N 128.082 128.082 127.905 0.177 RESID 146 (E): HA 4.148 4.148 3.680 0.468 RESID 146 (E): C 175.630 175.630 175.304 0.326 RESID 146 (E): CA 57.610 57.610 57.563 0.047 RESID 146 (E): CB 30.350 30.350 29.960 0.390 RESID 146 (E): H 9.217 9.217 8.508 0.709 RESID 147 (V): N 124.620 124.620 127.047 -2.427 RESID 147 (V): HA 4.252 4.252 4.329 -0.077 RESID 147 (V): C 174.650 174.650 174.326 0.324 RESID 147 (V): CA 61.006 61.006 59.247 1.759 RESID 147 (V): CB 33.785 33.785 35.379 -1.594 RESID 147 (V): H 8.184 8.184 8.635 -0.451 N HA C CA CB H RESID 3 (A): 2.463 -0.143 1.153 0.898 -1.342 0.227 RESID 4 (K): 1.941 -0.286 ----- 1.246 0.385 0.154 RESID 5 (P): ----- 0.135 -0.322 -0.655 0.452 ----- RESID 6 (Q): -0.969 -0.008 1.672 -0.664 0.553 0.242 RESID 7 (I): 2.852 -0.392 ----- 0.837 -0.436 -0.029 RESID 8 (P): ----- -0.582 0.658 2.758 -0.673 ----- RESID 9 (K): 3.440 0.017 1.537 -0.658 0.066 -0.143 RESID 10 (D): -1.705 -0.141 0.217 -0.406 -1.439 -0.671 RESID 11 (K): 4.746 -0.758 -0.571 2.324 -1.639 -0.069 RESID 12 (S): -3.287 0.100 -0.390 -0.738 1.260 0.695 RESID 13 (K): 3.850 0.054 -0.950 -0.552 0.165 0.009 RESID 14 (V): -2.005 -1.140 1.541 2.608 0.359 -0.611 RESID 15 (A): -2.611 0.009 0.456 -0.471 1.667 1.253 RESID 16 (G): 0.859 ----- -1.457 0.496 ----- 0.165 RESID 17 (Y): -4.854 0.250 -0.498 0.079 2.160 -0.262 RESID 18 (I): -4.380 0.635 -1.468 -2.701 3.495 1.226 RESID 19 (E): -4.340 -0.202 0.155 -0.306 2.014 0.002 RESID 20 (I): -4.819 -0.211 ----- 0.341 0.732 -0.159 RESID 21 (P): ----- 0.304 1.629 0.327 0.169 ----- RESID 22 (D): -1.023 -0.009 -0.769 0.244 0.035 1.078 RESID 23 (A): -1.285 0.126 -0.497 -0.680 2.095 0.106 RESID 24 (D): 1.258 0.049 -0.767 0.515 0.114 0.399 RESID 25 (I): -3.213 0.312 2.194 -0.160 2.667 -0.904 RESID 26 (K): 4.213 0.181 -0.169 1.538 0.615 0.878 RESID 27 (E): -0.052 0.475 ----- -0.149 1.875 0.898 RESID 28 (P): ----- 0.487 -1.026 -0.831 1.217 ----- RESID 29 (V): -5.045 0.384 0.085 -1.754 1.378 -0.055 RESID 30 (Y): 0.095 -0.299 ----- 1.732 -0.708 0.600 RESID 31 (P): ----- -0.445 -1.316 1.260 -0.011 ----- RESID 32 (G): -0.432 ----- 0.918 -0.361 ----- 0.359 RESID 33 (P): ----- -0.729 -1.022 -0.405 2.309 ----- RESID 34 (A): 1.221 -0.015 -0.693 -0.895 -0.057 -1.187 RESID 35 (T): -1.609 -0.071 ----- 1.276 -1.447 0.063 RESID 36 (P): ----- 0.016 0.323 1.099 -0.100 ----- RESID 37 (E): -0.444 -0.043 0.884 1.071 0.445 -0.432 RESID 38 (Q): 4.681 0.242 0.658 0.097 -0.178 0.159 RESID 39 (L): -1.865 0.307 -0.053 -0.288 0.154 0.774 RESID 40 (N): -3.061 0.023 1.077 -0.413 -0.058 -0.558 RESID 41 (R): 4.110 -0.339 -0.004 1.294 -2.075 -0.081 RESID 42 (G): -0.161 ----- -1.703 1.364 ----- 0.057 RESID 43 (V): -6.666 -0.822 -0.622 -0.782 -0.825 -0.061 RESID 44 (S): -3.583 0.477 0.838 0.793 2.062 -0.407 RESID 45 (F): 1.591 -0.005 -0.992 1.529 -1.181 -0.278 RESID 46 (A): -4.086 -0.591 3.432 3.619 -0.907 -0.866 RESID 47 (E): -2.463 0.136 1.628 -0.379 0.506 1.115 RESID 48 (E): 1.644 -0.597 1.097 2.065 2.273 0.547 RESID 49 (N): -6.147 0.162 0.014 -0.524 -2.395 0.146 RESID 50 (E): -0.114 -0.197 -0.824 -0.264 -1.368 -1.945 RESID 51 (S): 5.521 -0.026 0.774 -1.590 0.263 1.782 RESID 52 (L): -2.365 -0.062 -0.128 -0.152 -2.026 -0.052 RESID 53 (D): 2.742 0.105 0.036 1.275 0.819 0.183 RESID 54 (D): 3.271 -0.230 0.143 1.187 -1.622 -0.236 RESID 55 (Q): 2.450 -0.303 -0.292 1.808 -3.290 ----- RESID 56 (N): -3.311 0.167 0.417 -1.402 -0.828 0.977 RESID 57 (I): 4.371 -0.020 -0.365 0.775 1.583 0.377 RESID 58 (S): 1.764 1.035 0.517 0.264 1.113 0.057 RESID 59 (I): 1.797 -0.441 -2.962 0.790 3.831 1.724 RESID 60 (A): -0.468 0.447 -1.671 -0.161 0.916 -0.019 RESID 61 (G): -7.215 ----- 0.044 -1.067 ----- -0.807 RESID 62 (H): 0.649 1.295 1.755 3.639 3.570 1.781 RESID 63 (T): 6.610 0.308 -1.733 -3.310 -1.340 ----- RESID 64 (F): -5.572 0.162 1.213 -2.365 3.611 -0.477 RESID 65 (I): 0.035 -0.254 1.219 3.672 -1.171 0.777 RESID 66 (D): -4.118 0.221 0.711 -1.323 0.254 0.440 RESID 67 (R): -4.071 0.175 -2.149 -0.125 1.511 -0.660 RESID 68 (P): ----- 0.035 -0.679 -0.337 0.405 ----- RESID 69 (N): -2.692 0.236 0.476 -0.413 1.470 -0.132 RESID 70 (Y): 1.708 0.124 2.007 -0.048 0.386 -0.276 RESID 71 (Q): 11.813 -1.327 1.110 4.646 -7.352 1.758 RESID 72 (F): 2.788 0.418 -0.448 -5.906 -0.079 -0.498 RESID 73 (T): 4.392 -0.225 -0.036 3.676 0.957 0.901 RESID 74 (N): -3.011 0.350 0.198 -0.494 1.138 2.125 RESID 75 (L): 0.238 -0.744 -1.168 1.531 -0.484 0.154 RESID 76 (K): -7.508 0.207 -1.761 -1.089 -0.027 -0.191 RESID 77 (A): 2.807 0.005 1.338 0.878 0.612 0.181 RESID 78 (A): 0.544 -0.387 -1.137 0.702 -2.079 0.542 RESID 79 (K): 0.074 -0.168 0.145 -1.329 1.667 -0.006 RESID 80 (K): 2.503 -0.587 0.919 1.162 -0.803 -0.035 RESID 81 (G): 8.813 ----- 0.771 0.948 ----- 1.091 RESID 82 (S): 2.350 -0.384 0.714 4.285 -1.966 0.961 RESID 83 (M): 1.337 0.467 2.049 -0.607 -2.494 0.092 RESID 84 (V): -4.044 0.223 -0.844 -0.832 3.519 0.159 RESID 85 (Y): -3.870 0.361 -0.407 -1.226 0.394 0.112 RESID 86 (F): -0.492 0.686 -0.470 -2.114 1.933 0.320 RESID 87 (K): 0.316 0.109 0.502 0.549 -0.550 0.247 RESID 88 (V): -7.453 -0.120 -0.232 -1.222 1.194 -0.370 RESID 89 (G): -2.620 ----- 1.018 0.166 ----- 0.704 RESID 90 (N): 0.664 -0.022 0.501 0.657 -1.665 0.754 RESID 91 (E): 0.208 0.009 0.863 0.059 0.290 0.395 RESID 92 (T): 3.109 -0.291 -0.019 1.500 -0.965 0.345 RESID 93 (R): 4.472 -0.211 -0.612 2.734 -0.453 0.820 RESID 94 (K): 0.135 0.318 -0.976 -0.403 1.788 -0.350 RESID 95 (Y): -1.151 -0.016 -0.935 -1.821 0.930 0.164 RESID 96 (K): -1.440 0.231 1.096 0.340 0.664 -0.014 RESID 97 (M): -0.454 -0.136 -0.553 3.220 2.659 0.712 RESID 98 (T): 5.482 0.268 -1.586 -0.358 1.390 1.802 RESID 99 (S): -2.353 -0.111 ----- 0.166 -1.421 0.015 RESID 100 (I): 0.299 0.156 0.678 0.385 2.716 -0.538 RESID 101 (R): -2.745 0.027 -0.606 0.557 0.656 0.913 RESID 102 (D): -0.221 -0.261 0.447 1.797 -0.042 0.010 RESID 103 (V): 7.528 0.105 ----- 0.569 -0.770 0.296 RESID 105 (P): ----- 0.030 ----- -0.326 1.860 ----- RESID 106 (T): -20.127 -0.305 1.074 -0.257 -2.816 -1.098 RESID 107 (D): 1.306 0.322 -0.699 0.676 -1.995 -0.684 RESID 108 (V): -0.961 -0.088 0.994 -0.814 0.061 -0.204 RESID 109 (E): ----- 0.064 -1.280 -0.677 -0.527 0.203 RESID 110 (V): 4.772 -0.399 1.410 1.986 -1.027 0.198 RESID 111 (L): -1.764 -0.360 1.828 0.732 -2.416 ----- RESID 112 (D): -0.222 -0.222 1.629 1.276 -1.287 -0.770 RESID 113 (E): -2.252 0.107 1.439 -0.237 1.490 0.070 RESID 114 (Q): 0.287 -0.219 0.512 -0.770 -1.468 0.142 RESID 115 (K): 2.958 -0.357 ----- 1.555 -0.437 0.012 RESID 116 (G): 3.745 ----- 0.983 0.863 ----- 0.650 RESID 117 (K): -0.325 0.079 -1.441 -0.968 0.963 -1.264 RESID 118 (D): -0.132 0.136 0.213 -2.188 0.598 -0.449 RESID 119 (K): 2.649 -0.237 0.720 2.779 0.084 0.755 RESID 120 (Q): -6.370 0.736 -0.479 0.068 3.672 0.959 RESID 121 (L): -6.679 0.767 -0.196 -1.248 4.156 -0.061 RESID 122 (T): -2.422 0.226 -0.764 -0.238 1.847 0.612 RESID 123 (L): -1.921 0.667 0.186 -1.671 -0.376 0.910 RESID 124 (I): -2.091 0.472 2.035 -0.669 4.082 0.516 RESID 125 (T): -4.387 -0.160 0.418 -0.087 -0.755 0.684 RESID 126 (C): -6.157 -0.442 -1.837 -2.124 15.288 -0.949 RESID 127 (D): -0.756 0.594 -0.982 -1.898 3.183 1.002 RESID 128 (D): -5.576 -0.318 -0.722 2.165 -2.217 0.606 RESID 129 (Y): 4.445 -0.365 1.433 1.140 -0.110 0.171 RESID 130 (N): 5.957 -0.154 -0.459 -0.617 0.557 -0.420 RESID 131 (E): 0.538 -0.087 0.510 -0.387 0.571 1.220 RESID 132 (K): -2.236 0.036 0.731 0.206 -0.222 0.186 RESID 133 (T): -0.263 -0.165 0.383 -0.952 -1.739 -0.427 RESID 134 (G): -0.319 ----- 0.549 0.232 ----- -0.037 RESID 135 (V): -1.461 -0.401 -0.871 -0.150 1.075 -0.391 RESID 136 (W): -0.797 -0.411 0.172 0.117 0.479 -0.375 RESID 137 (E): -0.288 -0.018 0.036 2.589 -0.227 0.179 RESID 138 (K): -2.870 0.774 1.068 -1.512 3.218 0.318 RESID 139 (R): -5.197 1.036 -0.112 -2.006 5.232 0.357 RESID 140 (K): ----- 0.111 -0.658 -0.020 1.055 -0.363 RESID 141 (I): -5.349 1.029 -0.894 -1.665 1.971 -0.041 RESID 142 (F): -2.764 0.084 -0.346 -0.965 0.259 0.854 RESID 143 (V): -2.099 0.496 0.084 0.130 2.481 0.129 RESID 144 (A): -0.878 0.068 -1.447 -0.190 2.208 0.377 RESID 145 (T): -4.914 0.389 0.442 -0.490 0.411 0.198 RESID 146 (E): 0.177 0.468 0.326 0.047 0.390 0.709 RESID 147 (V): -2.427 -0.077 0.324 1.759 -1.594 -0.451 DATA CS_STAT_INFO N RMS: 3.944 ppm Count: 133 Average Difference: 0.562 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 153 Average Difference: -0.002 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 135 Average Difference: -0.093 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 145 Average Difference: -0.177 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 2.212 ppm Count: 137 Average Difference: -0.461 +/- 2.171 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 132 Average Difference: -0.193 +/- 0.670 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.587 -0.219 RESID 2 (Q): C 175.240 175.240 175.044 0.196 RESID 2 (Q): CA 55.688 55.688 55.446 0.242 RESID 2 (Q): CB 29.642 29.642 28.832 0.810 RESID 3 (A): N 126.679 126.679 126.838 -0.159 RESID 3 (A): HA 4.311 4.311 4.445 -0.134 RESID 3 (A): C 177.330 177.330 176.577 0.753 RESID 3 (A): CA 52.309 52.309 52.040 0.269 RESID 3 (A): CB 19.368 19.368 18.748 0.620 RESID 3 (A): H 8.499 8.499 8.503 -0.004 RESID 4 (K): N 122.322 122.322 123.857 -1.535 RESID 4 (K): HA 4.563 4.563 4.729 -0.166 RESID 4 (K): CA 54.090 54.090 53.254 0.836 RESID 4 (K): CB 32.376 32.376 35.316 -2.939 RESID 4 (K): H 8.319 8.319 7.965 0.354 RESID 5 (P): HA 4.440 4.440 4.427 0.013 RESID 5 (P): C 175.750 175.750 176.057 -0.307 RESID 5 (P): CA 63.027 63.027 63.143 -0.116 RESID 5 (P): CB 32.097 32.097 31.951 0.145 RESID 6 (Q): N 118.538 118.538 121.872 -3.334 RESID 6 (Q): HA 4.575 4.575 4.645 -0.070 RESID 6 (Q): C 175.530 175.530 174.696 0.834 RESID 6 (Q): CA 54.046 54.046 54.309 -0.263 RESID 6 (Q): CB 32.079 32.079 31.438 0.641 RESID 6 (Q): H 8.300 8.300 8.352 -0.052 RESID 7 (I): N 125.023 125.023 121.646 3.377 RESID 7 (I): HA 4.251 4.251 4.595 -0.344 RESID 7 (I): CA 60.105 60.105 59.005 1.100 RESID 7 (I): CB 38.994 38.994 38.276 0.718 RESID 7 (I): H 8.583 8.583 8.543 0.040 RESID 8 (P): HA 4.259 4.259 4.849 -0.590 RESID 8 (P): C 176.970 176.970 175.933 1.037 RESID 8 (P): CA 64.933 64.933 62.127 2.806 RESID 8 (P): CB 32.197 32.197 33.011 -0.814 RESID 9 (K): N 119.660 119.660 115.943 3.717 RESID 9 (K): HA 4.270 4.270 4.431 -0.161 RESID 9 (K): C 177.250 177.250 175.850 1.400 RESID 9 (K): CA 56.435 56.435 55.898 0.537 RESID 9 (K): CB 32.530 32.530 32.615 -0.085 RESID 9 (K): H 8.225 8.225 8.145 0.080 RESID 10 (D): N 118.815 118.815 120.998 -2.183 RESID 10 (D): HA 4.604 4.604 4.717 -0.113 RESID 10 (D): C 176.650 176.650 175.436 1.214 RESID 10 (D): CA 53.190 53.190 53.353 -0.163 RESID 10 (D): CB 41.349 41.349 42.583 -1.234 RESID 10 (D): H 7.431 7.431 7.673 -0.241 RESID 11 (K): N 124.165 124.165 121.456 2.709 RESID 11 (K): HA 3.907 3.907 4.490 -0.583 RESID 11 (K): C 175.770 175.770 176.449 -0.679 RESID 11 (K): CA 58.103 58.103 56.275 1.828 RESID 11 (K): CB 31.758 31.758 32.404 -0.646 RESID 11 (K): H 8.493 8.493 8.456 0.037 RESID 12 (S): N 111.394 111.394 114.222 -2.828 RESID 12 (S): HA 4.303 4.303 4.316 -0.013 RESID 12 (S): C 174.080 174.080 174.240 -0.160 RESID 12 (S): CA 58.527 58.527 59.169 -0.642 RESID 12 (S): CB 64.762 64.762 64.091 0.671 RESID 12 (S): H 8.678 8.678 8.494 0.184 RESID 13 (K): N 124.407 124.407 122.456 1.951 RESID 13 (K): HA 4.517 4.517 4.467 0.050 RESID 13 (K): C 174.050 174.050 175.218 -1.168 RESID 13 (K): CA 54.713 54.713 55.078 -0.365 RESID 13 (K): CB 33.820 33.820 32.977 0.843 RESID 13 (K): H 7.620 7.620 7.658 -0.038 RESID 14 (V): N 119.792 119.792 125.823 -6.031 RESID 14 (V): HA 2.900 2.900 4.109 -1.209 RESID 14 (V): C 176.720 176.720 175.254 1.466 RESID 14 (V): CA 63.991 63.991 61.384 2.607 RESID 14 (V): CB 32.697 32.697 32.418 0.279 RESID 14 (V): H 7.821 7.821 8.830 -1.009 RESID 15 (A): N 128.347 128.347 130.435 -2.088 RESID 15 (A): HA 4.401 4.401 4.494 -0.093 RESID 15 (A): C 176.960 176.960 176.509 0.451 RESID 15 (A): CA 52.340 52.340 53.092 -0.752 RESID 15 (A): CB 21.979 21.979 20.413 1.567 RESID 15 (A): H 9.307 9.307 8.174 1.133 RESID 16 (G): N 104.404 104.404 103.698 0.706 RESID 16 (G): C 170.170 170.170 171.500 -1.330 RESID 16 (G): CA 45.522 45.522 44.954 0.568 RESID 16 (G): H 7.405 7.405 7.430 -0.025 RESID 17 (Y): N 117.528 117.528 124.812 -7.284 RESID 17 (Y): HA 5.285 5.285 4.867 0.418 RESID 17 (Y): C 174.370 174.370 173.963 0.407 RESID 17 (Y): CA 57.439 57.439 57.712 -0.273 RESID 17 (Y): CB 42.924 42.924 41.692 1.232 RESID 17 (Y): H 8.917 8.917 9.078 -0.161 RESID 18 (I): N 123.131 123.131 128.841 -5.710 RESID 18 (I): HA 5.575 5.575 5.264 0.311 RESID 18 (I): C 172.860 172.860 173.912 -1.052 RESID 18 (I): CA 57.480 57.480 59.361 -1.881 RESID 18 (I): CB 42.581 42.581 40.551 2.030 RESID 18 (I): H 9.468 9.468 8.155 1.313 RESID 19 (E): N 126.401 126.401 129.445 -3.044 RESID 19 (E): HA 5.481 5.481 5.395 0.086 RESID 19 (E): C 175.910 175.910 175.451 0.459 RESID 19 (E): CA 54.340 54.340 54.836 -0.496 RESID 19 (E): CB 33.870 33.870 33.074 0.796 RESID 19 (E): H 9.336 9.336 9.442 -0.106 RESID 20 (I): N 121.571 121.571 124.651 -3.080 RESID 20 (I): HA 4.995 4.995 4.934 0.061 RESID 20 (I): CA 58.423 58.423 58.290 0.133 RESID 20 (I): CB 39.658 39.658 39.972 -0.314 RESID 20 (I): H 8.791 8.791 9.242 -0.451 RESID 21 (P): HA 4.597 4.597 4.279 0.318 RESID 21 (P): C 180.260 180.260 178.624 1.636 RESID 21 (P): CA 66.040 66.040 65.794 0.246 RESID 21 (P): CB 32.103 32.103 31.893 0.210 RESID 22 (D): N 118.233 118.233 118.115 0.118 RESID 22 (D): HA 4.430 4.430 4.481 -0.051 RESID 22 (D): C 175.920 175.920 176.376 -0.456 RESID 22 (D): CA 56.904 56.904 56.229 0.675 RESID 22 (D): CB 40.129 40.129 40.038 0.091 RESID 22 (D): H 9.847 9.847 8.863 0.984 RESID 23 (A): N 117.465 117.465 119.066 -1.601 RESID 23 (A): HA 4.514 4.514 4.386 0.128 RESID 23 (A): C 175.850 175.850 176.277 -0.427 RESID 23 (A): CA 50.045 50.045 50.955 -0.910 RESID 23 (A): CB 21.971 21.971 20.280 1.691 RESID 23 (A): H 7.499 7.499 7.597 -0.098 RESID 24 (D): N 119.319 119.319 117.338 1.981 RESID 24 (D): HA 4.317 4.317 4.286 0.031 RESID 24 (D): C 174.610 174.610 175.346 -0.736 RESID 24 (D): CA 55.609 55.609 55.151 0.458 RESID 24 (D): CB 39.919 39.919 39.857 0.062 RESID 24 (D): H 8.103 8.103 7.741 0.362 RESID 25 (I): N 116.375 116.375 119.504 -3.129 RESID 25 (I): HA 4.414 4.414 4.060 0.354 RESID 25 (I): C 176.540 176.540 175.004 1.536 RESID 25 (I): CA 60.980 60.980 61.752 -0.772 RESID 25 (I): CB 40.753 40.753 38.640 2.113 RESID 25 (I): H 7.081 7.081 7.833 -0.752 RESID 26 (K): N 133.878 133.878 129.105 4.773 RESID 26 (K): HA 5.072 5.072 4.965 0.106 RESID 26 (K): C 175.010 175.010 174.844 0.166 RESID 26 (K): CA 56.936 56.936 56.160 0.776 RESID 26 (K): CB 33.730 33.730 33.522 0.208 RESID 26 (K): H 9.440 9.440 8.823 0.617 RESID 27 (E): N 123.836 123.836 121.328 2.508 RESID 27 (E): HA 5.242 5.242 4.823 0.419 RESID 27 (E): CA 52.440 52.440 52.518 -0.078 RESID 27 (E): CB 34.397 34.397 32.127 2.270 RESID 27 (E): H 8.941 8.941 7.886 1.055 RESID 28 (P): HA 4.269 4.269 3.819 0.450 RESID 28 (P): C 174.590 174.590 175.428 -0.838 RESID 28 (P): CA 61.601 61.601 62.543 -0.942 RESID 28 (P): CB 32.693 32.693 32.075 0.618 RESID 29 (V): N 120.301 120.301 121.939 -1.638 RESID 29 (V): HA 4.224 4.224 4.207 0.017 RESID 29 (V): C 174.930 174.930 174.805 0.125 RESID 29 (V): CA 60.019 60.019 61.001 -0.982 RESID 29 (V): CB 33.542 33.542 32.986 0.556 RESID 29 (V): H 8.235 8.235 8.416 -0.181 RESID 30 (Y): N 127.543 127.543 125.842 1.701 RESID 30 (Y): HA 4.657 4.657 5.305 -0.648 RESID 30 (Y): CA 57.678 57.678 55.268 2.410 RESID 30 (Y): CB 38.442 38.442 40.202 -1.760 RESID 30 (Y): H 9.292 9.292 9.038 0.254 RESID 31 (P): HA 4.501 4.501 4.914 -0.413 RESID 31 (P): C 174.470 174.470 176.056 -1.586 RESID 31 (P): CA 63.901 63.901 62.711 1.190 RESID 31 (P): CB 33.651 33.651 33.739 -0.088 RESID 32 (G): N 106.993 106.993 107.321 -0.328 RESID 32 (G): C 172.720 172.720 171.763 0.957 RESID 32 (G): CA 44.575 44.575 44.773 -0.198 RESID 32 (G): H 8.701 8.701 8.189 0.512 RESID 33 (P): HA 4.037 4.037 4.684 -0.647 RESID 33 (P): C 176.030 176.030 176.222 -0.192 RESID 33 (P): CA 61.581 61.581 61.969 -0.388 RESID 33 (P): CB 35.019 35.019 33.026 1.993 RESID 34 (A): N 123.690 123.690 124.617 -0.927 RESID 34 (A): HA 4.280 4.280 4.192 0.088 RESID 34 (A): C 176.520 176.520 176.876 -0.356 RESID 34 (A): CA 51.693 51.693 52.817 -1.124 RESID 34 (A): CB 17.899 17.899 18.074 -0.175 RESID 34 (A): H 7.422 7.422 8.161 -0.739 RESID 35 (T): N 113.816 113.816 115.943 -2.127 RESID 35 (T): HA 4.673 4.673 4.706 -0.033 RESID 35 (T): CA 59.592 59.592 58.767 0.825 RESID 35 (T): CB 68.387 68.387 69.728 -1.341 RESID 35 (T): H 7.732 7.732 7.689 0.043 RESID 36 (P): HA 4.219 4.219 4.111 0.108 RESID 36 (P): C 178.690 178.690 177.344 1.346 RESID 36 (P): CA 66.303 66.303 65.150 1.153 RESID 36 (P): CB 31.644 31.644 31.753 -0.109 RESID 37 (E): N 114.969 114.969 116.788 -1.819 RESID 37 (E): HA 3.994 3.994 4.126 -0.132 RESID 37 (E): C 178.900 178.900 178.420 0.480 RESID 37 (E): CA 59.839 59.839 58.893 0.946 RESID 37 (E): CB 29.269 29.269 29.493 -0.224 RESID 37 (E): H 8.375 8.375 8.563 -0.188 RESID 38 (Q): N 122.421 122.421 118.203 4.218 RESID 38 (Q): HA 4.414 4.414 4.061 0.353 RESID 38 (Q): C 178.920 178.920 178.534 0.386 RESID 38 (Q): CA 57.879 57.879 58.374 -0.495 RESID 38 (Q): CB 29.175 29.175 29.047 0.128 RESID 38 (Q): H 7.766 7.766 7.627 0.139 RESID 39 (L): N 117.740 117.740 117.887 -0.147 RESID 39 (L): HA 4.669 4.669 4.372 0.297 RESID 39 (L): C 178.720 178.720 178.265 0.455 RESID 39 (L): CA 56.031 56.031 56.146 -0.115 RESID 39 (L): CB 41.341 41.341 41.231 0.110 RESID 39 (L): H 8.370 8.370 8.203 0.167 RESID 40 (N): N 115.479 115.479 117.576 -2.097 RESID 40 (N): HA 4.626 4.626 4.734 -0.108 RESID 40 (N): C 177.680 177.680 176.529 1.151 RESID 40 (N): CA 54.958 54.958 54.951 0.007 RESID 40 (N): CB 38.560 38.560 38.809 -0.249 RESID 40 (N): H 7.433 7.433 7.516 -0.083 RESID 41 (R): N 121.156 121.156 118.694 2.462 RESID 41 (R): HA 3.960 3.960 4.187 -0.227 RESID 41 (R): C 176.820 176.820 175.854 0.966 RESID 41 (R): CA 58.090 58.090 57.318 0.772 RESID 41 (R): CB 29.361 29.361 30.928 -1.567 RESID 41 (R): H 7.729 7.729 7.466 0.263 RESID 42 (G): N 105.805 105.805 103.491 2.314 RESID 42 (G): C 171.230 171.230 171.722 -0.492 RESID 42 (G): CA 46.084 46.084 44.286 1.798 RESID 42 (G): H 7.796 7.796 7.319 0.477 RESID 43 (V): N 117.074 117.074 121.427 -4.353 RESID 43 (V): HA 3.742 3.742 4.112 -0.370 RESID 43 (V): C 175.310 175.310 174.653 0.657 RESID 43 (V): CA 63.294 63.294 62.848 0.446 RESID 43 (V): CB 29.968 29.968 32.306 -2.337 RESID 43 (V): H 8.417 8.417 7.874 0.543 RESID 44 (S): N 117.433 117.433 120.465 -3.032 RESID 44 (S): HA 5.469 5.469 5.387 0.082 RESID 44 (S): C 173.830 173.830 173.672 0.158 RESID 44 (S): CA 57.576 57.576 55.870 1.706 RESID 44 (S): CB 68.363 68.363 66.160 2.203 RESID 44 (S): H 8.076 8.076 8.047 0.029 RESID 45 (F): N 120.559 120.559 119.583 0.976 RESID 45 (F): HA 4.844 4.844 4.670 0.174 RESID 45 (F): C 175.380 175.380 175.750 -0.370 RESID 45 (F): CA 59.256 59.256 58.983 0.274 RESID 45 (F): CB 38.173 38.173 39.365 -1.192 RESID 45 (F): H 7.763 7.763 7.892 -0.129 RESID 46 (A): N 120.994 120.994 123.546 -2.552 RESID 46 (A): HA 3.851 3.851 4.505 -0.654 RESID 46 (A): C 179.960 179.960 177.347 2.613 RESID 46 (A): CA 55.518 55.518 53.079 2.439 RESID 46 (A): CB 18.536 18.536 20.310 -1.774 RESID 46 (A): H 7.802 7.802 8.771 -0.969 RESID 47 (E): N 115.261 115.261 118.260 -2.999 RESID 47 (E): HA 4.641 4.641 4.437 0.204 RESID 47 (E): C 176.610 176.610 176.020 0.590 RESID 47 (E): CA 54.572 54.572 54.397 0.175 RESID 47 (E): CB 33.717 33.717 30.815 2.902 RESID 47 (E): H 9.045 9.045 8.298 0.747 RESID 48 (E): N 122.843 122.843 121.894 0.949 RESID 48 (E): HA 3.605 3.605 4.375 -0.770 RESID 48 (E): C 176.260 176.260 175.797 0.463 RESID 48 (E): CA 58.659 58.659 57.200 1.459 RESID 48 (E): CB 30.345 30.345 28.348 1.997 RESID 48 (E): H 9.220 9.220 8.778 0.442 RESID 49 (N): N 114.278 114.278 119.357 -5.079 RESID 49 (N): HA 4.813 4.813 4.747 0.066 RESID 49 (N): C 174.530 174.530 173.687 0.843 RESID 49 (N): CA 52.322 52.322 53.128 -0.806 RESID 49 (N): CB 37.179 37.179 39.812 -2.632 RESID 49 (N): H 8.288 8.288 8.191 0.097 RESID 50 (E): N 120.295 120.295 120.509 -0.214 RESID 50 (E): HA 4.248 4.248 3.750 0.498 RESID 50 (E): C 173.650 173.650 175.124 -1.474 RESID 50 (E): CA 55.656 55.656 57.332 -1.676 RESID 50 (E): CB 29.497 29.497 29.156 0.341 RESID 50 (E): H 6.604 6.604 8.262 -1.658 RESID 51 (S): N 120.204 120.204 118.038 2.166 RESID 51 (S): HA 4.711 4.711 4.682 0.029 RESID 51 (S): C 174.920 174.920 173.732 1.188 RESID 51 (S): CA 55.810 55.810 57.323 -1.513 RESID 51 (S): CB 65.607 65.607 65.863 -0.256 RESID 51 (S): H 9.595 9.595 7.901 1.694 RESID 52 (L): N 123.411 123.411 123.738 -0.327 RESID 52 (L): HA 4.295 4.295 4.591 -0.296 RESID 52 (L): C 177.180 177.180 177.445 -0.265 RESID 52 (L): CA 55.921 55.921 54.989 0.933 RESID 52 (L): CB 40.169 40.169 42.019 -1.850 RESID 52 (L): H 8.778 8.778 8.541 0.237 RESID 53 (D): N 118.958 118.958 120.863 -1.905 RESID 53 (D): HA 4.867 4.867 4.424 0.443 RESID 53 (D): C 176.010 176.010 176.177 -0.167 RESID 53 (D): CA 54.281 54.281 54.725 -0.444 RESID 53 (D): CB 41.950 41.950 41.040 0.910 RESID 53 (D): H 8.261 8.261 7.956 0.305 RESID 54 (D): N 122.643 122.643 118.003 4.640 RESID 54 (D): HA 4.392 4.392 4.555 -0.163 RESID 54 (D): C 176.670 176.670 174.981 1.689 RESID 54 (D): CA 55.256 55.256 55.381 -0.125 RESID 54 (D): CB 40.519 40.519 40.217 0.302 RESID 54 (D): H 7.326 7.326 8.520 -1.194 RESID 55 (Q): N 119.949 119.949 119.722 0.227 RESID 55 (Q): HA 3.992 3.992 4.439 -0.447 RESID 55 (Q): C 175.280 175.280 174.047 1.233 RESID 55 (Q): CA 59.550 59.550 56.982 2.568 RESID 55 (Q): CB 26.428 26.428 31.537 -5.109 RESID 56 (N): N 115.264 115.264 118.217 -2.953 RESID 56 (N): HA 5.094 5.094 5.356 -0.262 RESID 56 (N): C 175.060 175.060 174.058 1.002 RESID 56 (N): CA 51.118 51.118 52.743 -1.625 RESID 56 (N): CB 38.460 38.460 40.252 -1.792 RESID 56 (N): H 9.272 9.272 8.255 1.017 RESID 57 (I): N 132.871 132.871 125.030 7.841 RESID 57 (I): HA 4.276 4.276 4.339 -0.063 RESID 57 (I): C 174.360 174.360 174.619 -0.259 RESID 57 (I): CA 61.017 61.017 60.307 0.710 RESID 57 (I): CB 38.941 38.941 41.145 -2.204 RESID 57 (I): H 8.140 8.140 7.618 0.522 RESID 58 (S): N 123.550 123.550 123.797 -0.247 RESID 58 (S): HA 5.809 5.809 5.017 0.792 RESID 58 (S): C 174.820 174.820 173.939 0.881 RESID 58 (S): CA 57.523 57.523 57.586 -0.063 RESID 58 (S): CB 64.172 64.172 63.374 0.797 RESID 58 (S): H 8.370 8.370 8.802 -0.432 RESID 59 (I): N 127.136 127.136 125.639 1.497 RESID 59 (I): HA 4.257 4.257 4.570 -0.313 RESID 59 (I): C 172.420 172.420 173.951 -1.531 RESID 59 (I): CA 61.282 61.282 60.108 1.174 RESID 59 (I): CB 42.311 42.311 40.039 2.272 RESID 59 (I): H 9.283 9.283 9.195 0.088 RESID 60 (A): N 129.776 129.776 127.777 1.999 RESID 60 (A): HA 5.626 5.626 5.206 0.420 RESID 60 (A): C 174.470 174.470 176.334 -1.864 RESID 60 (A): CA 49.721 49.721 50.193 -0.472 RESID 60 (A): CB 22.858 22.858 21.866 0.992 RESID 60 (A): H 9.194 9.194 9.221 -0.027 RESID 61 (G): N 102.548 102.548 111.772 -9.224 RESID 61 (G): C 171.770 171.770 173.292 -1.522 RESID 61 (G): CA 44.378 44.378 44.180 0.198 RESID 61 (G): H 7.993 7.993 9.150 -1.157 RESID 62 (H): N 119.886 119.886 126.192 -6.306 RESID 62 (H): HA 4.648 4.648 4.625 0.023 RESID 62 (H): C 175.030 175.030 173.716 1.314 RESID 62 (H): CA 56.512 56.512 56.573 -0.061 RESID 62 (H): CB 32.223 32.223 29.632 2.591 RESID 62 (H): H 9.169 9.169 8.128 1.041 RESID 63 (T): N 125.520 125.520 119.559 5.961 RESID 63 (T): HA 4.789 4.789 4.313 0.476 RESID 63 (T): C 172.790 172.790 172.346 0.444 RESID 63 (T): CA 58.820 58.820 60.192 -1.372 RESID 63 (T): CB 68.221 68.221 70.915 -2.695 RESID 64 (F): N 125.400 125.400 123.554 1.846 RESID 64 (F): HA 5.107 5.107 4.707 0.400 RESID 64 (F): C 175.960 175.960 174.164 1.796 RESID 64 (F): CA 55.653 55.653 59.757 -4.104 RESID 64 (F): CB 42.154 42.154 40.747 1.407 RESID 64 (F): H 8.787 8.787 8.673 0.114 RESID 65 (I): N 121.692 121.692 118.496 3.196 RESID 65 (I): HA 3.997 3.997 4.350 -0.353 RESID 65 (I): C 176.130 176.130 174.354 1.776 RESID 65 (I): CA 63.293 63.293 62.015 1.278 RESID 65 (I): CB 38.464 38.464 39.415 -0.951 RESID 65 (I): H 8.731 8.731 7.852 0.879 RESID 66 (D): N 117.254 117.254 122.641 -5.387 RESID 66 (D): HA 4.610 4.610 4.584 0.026 RESID 66 (D): C 175.730 175.730 176.017 -0.287 RESID 66 (D): CA 54.001 54.001 53.919 0.082 RESID 66 (D): CB 40.467 40.467 38.713 1.754 RESID 66 (D): H 8.432 8.432 8.280 0.152 RESID 67 (R): N 119.705 119.705 120.191 -0.486 RESID 67 (R): HA 4.862 4.862 4.054 0.808 RESID 67 (R): C 172.710 172.710 174.795 -2.085 RESID 67 (R): CA 53.460 53.460 56.166 -2.706 RESID 67 (R): CB 32.134 32.134 28.500 3.634 RESID 67 (R): H 7.789 7.789 8.056 -0.267 RESID 68 (P): HA 4.332 4.332 4.402 -0.070 RESID 68 (P): C 176.880 176.880 177.347 -0.467 RESID 68 (P): CA 64.468 64.468 65.371 -0.903 RESID 68 (P): CB 32.411 32.411 32.038 0.374 RESID 69 (N): N 113.699 113.699 112.258 1.441 RESID 69 (N): HA 4.872 4.872 4.603 0.269 RESID 69 (N): C 174.510 174.510 175.149 -0.639 RESID 69 (N): CA 53.187 53.187 52.986 0.201 RESID 69 (N): CB 38.728 38.728 37.565 1.163 RESID 69 (N): H 8.485 8.485 8.151 0.334 RESID 70 (Y): N 120.850 120.850 119.536 1.314 RESID 70 (Y): HA 4.673 4.673 4.622 0.051 RESID 70 (Y): C 175.380 175.380 174.760 0.620 RESID 70 (Y): CA 57.518 57.518 58.636 -1.118 RESID 70 (Y): CB 40.697 40.697 38.999 1.698 RESID 70 (Y): H 7.906 7.906 7.640 0.266 RESID 71 (Q): N 127.817 127.817 118.386 9.431 RESID 71 (Q): HA 3.020 3.020 4.004 -0.984 RESID 71 (Q): C 175.450 175.450 175.987 -0.537 RESID 71 (Q): CA 59.286 59.286 55.890 3.396 RESID 71 (Q): CB 25.185 25.185 30.441 -5.256 RESID 71 (Q): H 9.200 9.200 7.439 1.761 RESID 72 (F): N 121.430 121.430 114.025 7.405 RESID 72 (F): HA 5.064 5.064 4.759 0.305 RESID 72 (F): C 176.550 176.550 176.022 0.528 RESID 72 (F): CA 52.341 52.341 57.573 -5.232 RESID 72 (F): CB 37.731 37.731 40.338 -2.607 RESID 72 (F): H 8.378 8.378 8.290 0.088 RESID 73 (T): N 121.742 121.742 118.068 3.674 RESID 73 (T): HA 4.176 4.176 4.151 0.025 RESID 73 (T): C 175.710 175.710 175.463 0.247 RESID 73 (T): CA 68.104 68.104 65.557 2.547 RESID 73 (T): CB 69.543 69.543 69.140 0.403 RESID 73 (T): H 8.853 8.853 7.690 1.163 RESID 74 (N): N 117.260 117.260 117.366 -0.106 RESID 74 (N): HA 5.081 5.081 4.818 0.263 RESID 74 (N): C 176.690 176.690 175.935 0.755 RESID 74 (N): CA 52.326 52.326 52.095 0.231 RESID 74 (N): CB 39.614 39.614 38.282 1.331 RESID 74 (N): H 9.807 9.807 8.280 1.527 RESID 75 (L): N 122.386 122.386 122.650 -0.264 RESID 75 (L): HA 3.455 3.455 4.119 -0.664 RESID 75 (L): C 176.090 176.090 177.597 -1.507 RESID 75 (L): CA 57.548 57.548 56.363 1.185 RESID 75 (L): CB 41.058 41.058 41.890 -0.832 RESID 75 (L): H 7.781 7.781 7.658 0.123 RESID 76 (K): N 112.361 112.361 118.437 -6.076 RESID 76 (K): HA 4.299 4.299 4.018 0.281 RESID 76 (K): C 175.780 175.780 177.423 -1.643 RESID 76 (K): CA 57.627 57.627 58.712 -1.085 RESID 76 (K): CB 31.550 31.550 31.612 -0.062 RESID 76 (K): H 7.503 7.503 7.974 -0.471 RESID 77 (A): N 123.518 123.518 120.908 2.610 RESID 77 (A): HA 4.260 4.260 4.331 -0.071 RESID 77 (A): C 178.480 178.480 176.903 1.577 RESID 77 (A): CA 53.030 53.030 52.610 0.420 RESID 77 (A): CB 19.412 19.412 19.418 -0.006 RESID 77 (A): H 7.872 7.872 7.638 0.234 RESID 78 (A): N 120.458 120.458 119.072 1.386 RESID 78 (A): HA 4.088 4.088 4.358 -0.270 RESID 78 (A): C 174.780 174.780 176.511 -1.731 RESID 78 (A): CA 51.953 51.953 51.447 0.506 RESID 78 (A): CB 19.194 19.194 20.422 -1.228 RESID 78 (A): H 8.077 8.077 7.135 0.942 RESID 79 (K): N 116.811 116.811 117.002 -0.191 RESID 79 (K): HA 4.577 4.577 4.735 -0.158 RESID 79 (K): C 176.560 176.560 177.167 -0.607 RESID 79 (K): CA 54.039 54.039 54.487 -0.448 RESID 79 (K): CB 35.860 35.860 34.678 1.182 RESID 79 (K): H 8.397 8.397 8.569 -0.172 RESID 80 (K): N 120.563 120.563 118.727 1.836 RESID 80 (K): HA 3.604 3.604 4.433 -0.829 RESID 80 (K): C 177.710 177.710 177.095 0.615 RESID 80 (K): CA 59.783 59.783 57.749 2.034 RESID 80 (K): CB 31.520 31.520 32.073 -0.553 RESID 80 (K): H 8.574 8.574 8.698 -0.124 RESID 81 (G): N 114.630 114.630 104.563 10.067 RESID 81 (G): C 174.530 174.530 173.848 0.682 RESID 81 (G): CA 45.080 45.080 44.309 0.771 RESID 81 (G): H 9.240 9.240 7.930 1.310 RESID 82 (S): N 119.022 119.022 118.970 0.052 RESID 82 (S): HA 4.285 4.285 4.422 -0.137 RESID 82 (S): C 173.990 173.990 173.994 -0.004 RESID 82 (S): CA 61.863 61.863 59.146 2.717 RESID 82 (S): CB 63.409 63.409 63.834 -0.425 RESID 82 (S): H 8.610 8.610 7.705 0.905 RESID 83 (M): N 122.063 122.063 127.504 -5.441 RESID 83 (M): HA 5.123 5.123 4.406 0.717 RESID 83 (M): C 176.200 176.200 175.201 0.999 RESID 83 (M): CA 53.772 53.772 55.236 -1.464 RESID 83 (M): CB 32.105 32.105 32.380 -0.275 RESID 83 (M): H 8.486 8.486 8.745 -0.259 RESID 84 (V): N 121.268 121.268 127.596 -6.328 RESID 84 (V): HA 4.438 4.438 4.076 0.362 RESID 84 (V): C 173.730 173.730 175.234 -1.504 RESID 84 (V): CA 60.769 60.769 61.325 -0.556 RESID 84 (V): CB 35.552 35.552 32.651 2.901 RESID 84 (V): H 8.784 8.784 9.067 -0.283 RESID 85 (Y): N 123.674 123.674 126.480 -2.806 RESID 85 (Y): HA 5.688 5.688 5.209 0.479 RESID 85 (Y): C 174.790 174.790 174.890 -0.100 RESID 85 (Y): CA 55.812 55.812 56.760 -0.948 RESID 85 (Y): CB 40.740 40.740 40.940 -0.200 RESID 85 (Y): H 9.296 9.296 9.468 -0.172 RESID 86 (F): N 125.339 125.339 124.999 0.340 RESID 86 (F): HA 5.997 5.997 5.588 0.409 RESID 86 (F): C 173.530 173.530 173.945 -0.415 RESID 86 (F): CA 53.702 53.702 55.626 -1.924 RESID 86 (F): CB 42.873 42.873 42.266 0.607 RESID 86 (F): H 9.665 9.665 9.767 -0.102 RESID 87 (K): N 130.196 130.196 129.141 1.055 RESID 87 (K): HA 5.163 5.163 5.178 -0.016 RESID 87 (K): C 175.040 175.040 176.259 -1.219 RESID 87 (K): CA 55.362 55.362 54.770 0.591 RESID 87 (K): CB 34.381 34.381 33.156 1.225 RESID 87 (K): H 9.434 9.434 9.289 0.145 RESID 88 (V): N 121.182 121.182 122.117 -0.935 RESID 88 (V): HA 4.374 4.374 4.457 -0.083 RESID 88 (V): C 175.770 175.770 176.343 -0.573 RESID 88 (V): CA 59.360 59.360 60.899 -1.539 RESID 88 (V): CB 33.952 33.952 30.348 3.604 RESID 88 (V): H 8.072 8.072 8.528 -0.456 RESID 89 (G): N 115.699 115.699 117.822 -2.123 RESID 89 (G): C 175.140 175.140 174.264 0.876 RESID 89 (G): CA 47.237 47.237 46.885 0.352 RESID 89 (G): H 9.071 9.071 8.281 0.790 RESID 90 (N): N 124.843 124.843 122.007 2.836 RESID 90 (N): HA 4.790 4.790 4.835 -0.045 RESID 90 (N): C 174.960 174.960 174.693 0.267 RESID 90 (N): CA 53.126 53.126 53.398 -0.272 RESID 90 (N): CB 38.672 38.672 40.789 -2.117 RESID 90 (N): H 9.015 9.015 8.239 0.776 RESID 91 (E): N 121.207 121.207 121.777 -0.570 RESID 91 (E): HA 4.614 4.614 4.491 0.123 RESID 91 (E): C 175.740 175.740 175.395 0.345 RESID 91 (E): CA 55.763 55.763 55.870 -0.107 RESID 91 (E): CB 32.505 32.505 30.339 2.166 RESID 91 (E): H 8.459 8.459 7.712 0.747 RESID 92 (T): N 120.456 120.456 121.153 -0.697 RESID 92 (T): HA 4.662 4.662 4.793 -0.131 RESID 92 (T): C 174.150 174.150 174.039 0.111 RESID 92 (T): CA 62.719 62.719 61.770 0.949 RESID 92 (T): CB 69.590 69.590 68.987 0.603 RESID 92 (T): H 8.755 8.755 8.550 0.205 RESID 93 (R): N 129.018 129.018 127.393 1.625 RESID 93 (R): HA 4.512 4.512 4.598 -0.086 RESID 93 (R): C 174.530 174.530 175.061 -0.531 RESID 93 (R): CA 56.040 56.040 53.668 2.372 RESID 93 (R): CB 32.703 32.703 32.538 0.165 RESID 93 (R): H 9.333 9.333 8.972 0.361 RESID 94 (K): N 122.361 122.361 124.504 -2.143 RESID 94 (K): HA 5.116 5.116 5.366 -0.250 RESID 94 (K): C 174.680 174.680 175.806 -1.126 RESID 94 (K): CA 55.194 55.194 55.486 -0.292 RESID 94 (K): CB 35.582 35.582 34.212 1.370 RESID 94 (K): H 8.415 8.415 8.552 -0.137 RESID 95 (Y): N 119.716 119.716 121.115 -1.399 RESID 95 (Y): HA 5.068 5.068 5.245 -0.177 RESID 95 (Y): C 173.340 173.340 174.530 -1.190 RESID 95 (Y): CA 55.226 55.226 56.586 -1.360 RESID 95 (Y): CB 43.500 43.500 43.068 0.432 RESID 95 (Y): H 9.063 9.063 9.269 -0.206 RESID 96 (K): N 119.676 119.676 120.935 -1.259 RESID 96 (K): HA 5.110 5.110 5.134 -0.024 RESID 96 (K): C 176.800 176.800 176.524 0.276 RESID 96 (K): CA 54.248 54.248 53.814 0.434 RESID 96 (K): CB 36.440 36.440 35.703 0.737 RESID 96 (K): H 8.997 8.997 8.415 0.582 RESID 97 (M): N 125.305 125.305 127.874 -2.569 RESID 97 (M): HA 4.566 4.566 4.873 -0.307 RESID 97 (M): C 176.090 176.090 176.590 -0.500 RESID 97 (M): CA 57.123 57.123 55.818 1.305 RESID 97 (M): CB 32.490 32.490 30.566 1.924 RESID 97 (M): H 9.234 9.234 8.653 0.581 RESID 98 (T): N 120.886 120.886 115.133 5.753 RESID 98 (T): HA 4.569 4.569 4.302 0.267 RESID 98 (T): C 173.850 173.850 175.392 -1.542 RESID 98 (T): CA 62.730 62.730 63.866 -1.136 RESID 98 (T): CB 70.844 70.844 69.308 1.536 RESID 98 (T): H 10.168 10.168 8.363 1.805 RESID 99 (S): N 115.211 115.211 118.612 -3.401 RESID 99 (S): HA 4.632 4.632 4.786 -0.154 RESID 99 (S): CA 58.227 58.227 57.955 0.272 RESID 99 (S): CB 64.728 64.728 65.524 -0.796 RESID 99 (S): H 7.853 7.853 7.958 -0.105 RESID 100 (I): N 125.517 125.517 126.079 -0.562 RESID 100 (I): HA 4.702 4.702 4.978 -0.276 RESID 100 (I): C 175.820 175.820 175.264 0.556 RESID 100 (I): CA 61.004 61.004 60.799 0.205 RESID 100 (I): CB 41.608 41.608 39.145 2.463 RESID 100 (I): H 8.117 8.117 8.863 -0.746 RESID 101 (R): N 124.429 124.429 126.228 -1.799 RESID 101 (R): HA 4.708 4.708 4.729 -0.021 RESID 101 (R): C 173.570 173.570 174.247 -0.677 RESID 101 (R): CA 54.861 54.861 54.102 0.759 RESID 101 (R): CB 33.844 33.844 34.163 -0.319 RESID 101 (R): H 8.805 8.805 8.501 0.304 RESID 102 (D): N 121.743 121.743 122.927 -1.184 RESID 102 (D): HA 5.265 5.265 4.972 0.293 RESID 102 (D): C 175.910 175.910 175.409 0.501 RESID 102 (D): CA 54.192 54.192 53.834 0.358 RESID 102 (D): CB 42.057 42.057 41.756 0.301 RESID 102 (D): H 8.393 8.393 8.503 -0.110 RESID 103 (V): N 123.458 123.458 124.850 -1.392 RESID 103 (V): HA 4.753 4.753 4.176 0.577 RESID 103 (V): CA 60.180 60.180 61.082 -0.902 RESID 103 (V): CB 34.781 34.781 33.658 1.123 RESID 103 (V): H 9.200 9.200 8.756 0.444 RESID 105 (P): HA 4.388 4.388 4.383 0.005 RESID 105 (P): CA 63.347 63.347 62.733 0.614 RESID 105 (P): CB 32.699 32.699 30.019 2.680 RESID 106 (T): N 100.190 100.190 115.750 -15.560 RESID 106 (T): HA 4.258 4.258 4.025 0.233 RESID 106 (T): C 175.040 175.040 174.577 0.463 RESID 106 (T): CA 60.672 60.672 65.149 -4.477 RESID 106 (T): CB 68.779 68.779 69.373 -0.594 RESID 106 (T): H 6.681 6.681 8.235 -1.554 RESID 107 (D): N 126.302 126.302 115.809 10.493 RESID 107 (D): HA 4.960 4.960 4.557 0.403 RESID 107 (D): C 176.660 176.660 175.825 0.835 RESID 107 (D): CA 55.029 55.029 53.904 1.125 RESID 107 (D): CB 39.480 39.480 41.898 -2.418 RESID 107 (D): H 7.671 7.671 7.610 0.061 RESID 108 (V): N 116.378 116.378 115.438 0.940 RESID 108 (V): HA 3.949 3.949 4.318 -0.369 RESID 108 (V): C 177.490 177.490 175.966 1.524 RESID 108 (V): CA 63.284 63.284 63.378 -0.094 RESID 108 (V): CB 31.781 31.781 32.639 -0.858 RESID 108 (V): H 8.066 8.066 8.180 -0.114 RESID 109 (E): HA 4.260 4.260 4.414 -0.154 RESID 109 (E): C 176.140 176.140 177.181 -1.041 RESID 109 (E): CA 58.060 58.060 55.894 2.167 RESID 109 (E): CB 28.643 28.643 29.889 -1.246 RESID 109 (E): H 9.121 9.121 7.909 1.212 RESID 110 (V): N 116.420 116.420 114.847 1.573 RESID 110 (V): HA 3.893 3.893 4.040 -0.147 RESID 110 (V): C 176.870 176.870 175.908 0.962 RESID 110 (V): CA 63.867 63.867 62.146 1.721 RESID 110 (V): CB 31.664 31.664 31.609 0.055 RESID 110 (V): H 7.585 7.585 7.383 0.202 RESID 111 (L): N 119.022 119.022 121.758 -2.736 RESID 111 (L): HA 4.206 4.206 4.335 -0.129 RESID 111 (L): C 178.110 178.110 177.500 0.610 RESID 111 (L): CA 54.651 54.651 55.020 -0.369 RESID 111 (L): CB 41.509 41.509 41.708 -0.199 RESID 112 (D): N 120.959 120.959 121.597 -0.638 RESID 112 (D): HA 4.562 4.562 4.608 -0.046 RESID 112 (D): C 177.040 177.040 176.417 0.623 RESID 112 (D): CA 55.007 55.007 53.785 1.222 RESID 112 (D): CB 41.168 41.168 42.235 -1.067 RESID 112 (D): H 7.628 7.628 8.335 -0.707 RESID 113 (E): N 120.673 120.673 122.283 -1.610 RESID 113 (E): HA 4.638 4.638 4.439 0.199 RESID 113 (E): C 177.250 177.250 175.722 1.528 RESID 113 (E): CA 55.922 55.922 56.536 -0.614 RESID 113 (E): CB 31.638 31.638 29.397 2.241 RESID 113 (E): H 8.703 8.703 8.588 0.115 RESID 114 (Q): N 124.108 124.108 123.136 0.972 RESID 114 (Q): HA 4.357 4.357 4.433 -0.076 RESID 114 (Q): C 175.220 175.220 173.948 1.272 RESID 114 (Q): CA 53.657 53.657 55.349 -1.692 RESID 114 (Q): CB 28.340 28.340 30.159 -1.819 RESID 114 (Q): H 8.516 8.516 8.348 0.168 RESID 115 (K): N 122.057 122.057 120.733 1.324 RESID 115 (K): HA 4.021 4.021 4.764 -0.743 RESID 115 (K): CA 57.685 57.685 55.697 1.988 RESID 115 (K): CB 32.359 32.359 33.484 -1.125 RESID 115 (K): H 8.228 8.228 8.266 -0.038 RESID 116 (G): N 111.583 111.583 110.826 0.757 RESID 116 (G): C 174.220 174.220 174.872 -0.652 RESID 116 (G): CA 45.392 45.392 45.967 -0.575 RESID 116 (G): H 8.739 8.739 8.566 0.173 RESID 117 (K): N 119.104 119.104 118.262 0.842 RESID 117 (K): HA 4.483 4.483 4.588 -0.105 RESID 117 (K): C 176.280 176.280 175.316 0.964 RESID 117 (K): CA 55.070 55.070 55.499 -0.429 RESID 117 (K): CB 33.843 33.843 34.851 -1.008 RESID 117 (K): H 7.562 7.562 7.530 0.032 RESID 118 (D): N 119.595 119.595 119.465 0.130 RESID 118 (D): HA 4.581 4.581 4.651 -0.070 RESID 118 (D): C 176.570 176.570 175.507 1.063 RESID 118 (D): CA 54.828 54.828 55.318 -0.490 RESID 118 (D): CB 41.630 41.630 42.175 -0.545 RESID 118 (D): H 8.163 8.163 8.581 -0.418 RESID 119 (K): N 121.920 121.920 121.636 0.284 RESID 119 (K): HA 4.652 4.652 4.474 0.178 RESID 119 (K): C 175.840 175.840 175.515 0.325 RESID 119 (K): CA 58.059 58.059 56.438 1.621 RESID 119 (K): CB 32.959 32.959 30.890 2.069 RESID 119 (K): H 8.935 8.935 8.177 0.758 RESID 120 (Q): N 116.152 116.152 120.792 -4.640 RESID 120 (Q): HA 5.746 5.746 4.743 1.003 RESID 120 (Q): C 174.440 174.440 173.854 0.586 RESID 120 (Q): CA 53.930 53.930 53.794 0.136 RESID 120 (Q): CB 34.366 34.366 31.737 2.629 RESID 120 (Q): H 9.537 9.537 8.810 0.727 RESID 121 (L): N 121.469 121.469 122.570 -1.101 RESID 121 (L): HA 5.266 5.266 4.492 0.774 RESID 121 (L): C 176.490 176.490 174.894 1.596 RESID 121 (L): CA 52.743 52.743 53.642 -0.899 RESID 121 (L): CB 45.256 45.256 44.564 0.692 RESID 121 (L): H 8.921 8.921 8.850 0.071 RESID 122 (T): N 120.027 120.027 124.158 -4.131 RESID 122 (T): HA 4.549 4.549 4.337 0.212 RESID 122 (T): C 173.350 173.350 172.741 0.609 RESID 122 (T): CA 62.453 62.453 61.956 0.497 RESID 122 (T): CB 69.386 69.386 69.084 0.302 RESID 122 (T): H 8.981 8.981 8.938 0.043 RESID 123 (L): N 127.519 127.519 129.683 -2.164 RESID 123 (L): HA 5.304 5.304 4.832 0.472 RESID 123 (L): C 175.880 175.880 175.268 0.612 RESID 123 (L): CA 52.777 52.777 54.184 -1.407 RESID 123 (L): CB 41.165 41.165 42.500 -1.335 RESID 123 (L): H 9.465 9.465 8.653 0.812 RESID 124 (I): N 123.708 123.708 125.719 -2.011 RESID 124 (I): HA 4.986 4.986 4.423 0.563 RESID 124 (I): C 177.140 177.140 175.600 1.540 RESID 124 (I): CA 60.141 60.141 60.905 -0.764 RESID 124 (I): CB 42.304 42.304 38.414 3.889 RESID 124 (I): H 9.267 9.267 9.140 0.127 RESID 125 (T): N 116.782 116.782 124.905 -8.123 RESID 125 (T): HA 5.172 5.172 4.853 0.319 RESID 125 (T): C 174.550 174.550 173.773 0.777 RESID 125 (T): CA 59.877 59.877 62.079 -2.202 RESID 125 (T): CB 70.597 70.597 68.473 2.124 RESID 125 (T): H 8.831 8.831 9.008 -0.177 RESID 126 (C): N 120.923 120.923 127.972 -7.049 RESID 126 (C): HA 4.542 4.542 4.618 -0.076 RESID 126 (C): C 172.560 172.560 175.251 -2.691 RESID 126 (C): CA 55.046 55.046 59.688 -4.642 RESID 126 (C): CB 41.712 41.712 25.419 16.293 RESID 126 (C): H 8.194 8.194 8.944 -0.750 RESID 127 (D): N 120.945 120.945 124.519 -3.574 RESID 127 (D): HA 5.332 5.332 4.856 0.476 RESID 127 (D): C 174.530 174.530 176.207 -1.677 RESID 127 (D): CA 52.913 52.913 55.909 -2.996 RESID 127 (D): CB 45.333 45.333 42.126 3.207 RESID 127 (D): H 8.829 8.829 8.244 0.585 RESID 128 (D): N 120.123 120.123 120.226 -0.103 RESID 128 (D): HA 4.360 4.360 4.841 -0.481 RESID 128 (D): C 174.820 174.820 175.169 -0.349 RESID 128 (D): CA 54.949 54.949 53.978 0.971 RESID 128 (D): CB 39.459 39.459 40.831 -1.372 RESID 128 (D): H 9.271 9.271 7.758 1.513 RESID 129 (Y): N 123.570 123.570 128.486 -4.916 RESID 129 (Y): HA 3.753 3.753 4.741 -0.988 RESID 129 (Y): C 175.320 175.320 173.333 1.987 RESID 129 (Y): CA 59.258 59.258 56.683 2.575 RESID 129 (Y): CB 36.106 36.106 39.457 -3.351 RESID 129 (Y): H 8.498 8.498 8.052 0.446 RESID 130 (N): N 128.701 128.701 126.547 2.154 RESID 130 (N): HA 4.491 4.491 4.579 -0.088 RESID 130 (N): C 174.820 174.820 174.959 -0.139 RESID 130 (N): CA 51.459 51.459 52.315 -0.856 RESID 130 (N): CB 38.788 38.788 39.279 -0.491 RESID 130 (N): H 8.019 8.019 8.665 -0.646 RESID 131 (E): N 123.511 123.511 125.354 -1.843 RESID 131 (E): HA 3.685 3.685 3.892 -0.207 RESID 131 (E): C 177.710 177.710 176.878 0.832 RESID 131 (E): CA 58.127 58.127 57.468 0.659 RESID 131 (E): CB 29.414 29.414 29.379 0.035 RESID 131 (E): H 8.694 8.694 8.300 0.394 RESID 132 (K): N 118.025 118.025 120.770 -2.745 RESID 132 (K): HA 4.129 4.129 4.104 0.025 RESID 132 (K): C 178.440 178.440 177.832 0.608 RESID 132 (K): CA 58.172 58.172 58.215 -0.043 RESID 132 (K): CB 32.291 32.291 32.645 -0.354 RESID 132 (K): H 8.108 8.108 7.859 0.249 RESID 133 (T): N 106.535 106.535 109.931 -3.396 RESID 133 (T): HA 4.261 4.261 4.349 -0.088 RESID 133 (T): C 176.430 176.430 174.890 1.540 RESID 133 (T): CA 61.154 61.154 61.818 -0.664 RESID 133 (T): CB 69.668 69.668 70.862 -1.194 RESID 133 (T): H 7.139 7.139 8.556 -1.417 RESID 134 (G): N 111.728 111.728 111.355 0.373 RESID 134 (G): C 173.740 173.740 173.348 0.392 RESID 134 (G): CA 45.836 45.836 45.016 0.820 RESID 134 (G): H 8.343 8.343 8.162 0.181 RESID 135 (V): N 116.553 116.553 119.995 -3.442 RESID 135 (V): HA 4.249 4.249 4.065 0.184 RESID 135 (V): C 174.850 174.850 174.877 -0.027 RESID 135 (V): CA 60.267 60.267 59.215 1.052 RESID 135 (V): CB 35.118 35.118 34.638 0.480 RESID 135 (V): H 6.845 6.845 7.625 -0.780 RESID 136 (W): N 125.632 125.632 116.604 9.028 RESID 136 (W): HA 4.437 4.437 5.226 -0.789 RESID 136 (W): C 175.910 175.910 175.621 0.289 RESID 136 (W): CA 57.060 57.060 53.818 3.242 RESID 136 (W): CB 29.174 29.174 27.807 1.367 RESID 136 (W): H 8.546 8.546 8.290 0.256 RESID 137 (E): N 123.199 123.199 122.587 0.612 RESID 137 (E): HA 4.255 4.255 4.200 0.055 RESID 137 (E): C 175.840 175.840 177.241 -1.401 RESID 137 (E): CA 58.699 58.699 58.619 0.080 RESID 137 (E): CB 30.366 30.366 30.097 0.269 RESID 137 (E): H 8.371 8.371 8.845 -0.474 RESID 138 (K): N 118.299 118.299 120.387 -2.088 RESID 138 (K): HA 4.910 4.910 4.492 0.418 RESID 138 (K): C 177.520 177.520 175.085 2.435 RESID 138 (K): CA 55.263 55.263 55.277 -0.014 RESID 138 (K): CB 35.856 35.856 33.203 2.652 RESID 138 (K): H 8.423 8.423 8.164 0.259 RESID 139 (R): N 123.393 123.393 126.826 -3.433 RESID 139 (R): HA 5.260 5.260 4.898 0.362 RESID 139 (R): C 175.220 175.220 174.950 0.270 RESID 139 (R): CA 54.803 54.803 55.181 -0.378 RESID 139 (R): CB 35.882 35.882 32.106 3.776 RESID 139 (R): H 8.655 8.655 7.977 0.678 RESID 140 (K): HA 4.929 4.929 4.374 0.555 RESID 140 (K): C 174.760 174.760 174.684 0.076 RESID 140 (K): CA 55.507 55.507 56.374 -0.867 RESID 140 (K): CB 35.856 35.856 34.207 1.649 RESID 140 (K): H 8.420 8.420 8.558 -0.138 RESID 141 (I): N 118.091 118.091 125.634 -7.543 RESID 141 (I): HA 5.385 5.385 4.411 0.974 RESID 141 (I): C 173.910 173.910 174.130 -0.220 RESID 141 (I): CA 58.544 58.544 58.761 -0.217 RESID 141 (I): CB 40.349 40.349 38.647 1.702 RESID 141 (I): H 8.837 8.837 9.073 -0.236 RESID 142 (F): N 125.366 125.366 129.627 -4.261 RESID 142 (F): HA 4.901 4.901 5.308 -0.407 RESID 142 (F): C 174.680 174.680 172.910 1.770 RESID 142 (F): CA 55.861 55.861 54.759 1.102 RESID 142 (F): CB 39.423 39.423 41.422 -1.998 RESID 142 (F): H 9.389 9.389 8.638 0.751 RESID 143 (V): N 123.641 123.641 129.155 -5.514 RESID 143 (V): HA 4.904 4.904 4.480 0.424 RESID 143 (V): C 174.780 174.780 173.871 0.909 RESID 143 (V): CA 61.262 61.262 60.362 0.900 RESID 143 (V): CB 33.464 33.464 33.309 0.155 RESID 143 (V): H 9.194 9.194 9.053 0.141 RESID 144 (A): N 131.115 131.115 130.789 0.326 RESID 144 (A): HA 5.314 5.314 5.434 -0.120 RESID 144 (A): C 175.610 175.610 176.039 -0.429 RESID 144 (A): CA 49.848 49.848 49.748 0.099 RESID 144 (A): CB 22.243 22.243 21.021 1.222 RESID 144 (A): H 9.148 9.148 7.927 1.221 RESID 145 (T): N 118.525 118.525 119.094 -0.569 RESID 145 (T): HA 4.980 4.980 4.642 0.338 RESID 145 (T): C 174.760 174.760 173.774 0.986 RESID 145 (T): CA 62.232 62.232 59.874 2.358 RESID 145 (T): CB 70.337 70.337 70.800 -0.463 RESID 145 (T): H 8.705 8.705 8.334 0.371 RESID 146 (E): N 128.082 128.082 125.842 2.240 RESID 146 (E): HA 4.148 4.148 3.926 0.222 RESID 146 (E): C 175.630 175.630 175.328 0.302 RESID 146 (E): CA 57.610 57.610 57.631 -0.021 RESID 146 (E): CB 30.350 30.350 30.015 0.335 RESID 146 (E): H 9.217 9.217 8.291 0.926 RESID 147 (V): N 124.620 124.620 126.964 -2.344 RESID 147 (V): HA 4.252 4.252 4.251 0.001 RESID 147 (V): C 174.650 174.650 175.209 -0.559 RESID 147 (V): CA 61.006 61.006 60.462 0.544 RESID 147 (V): CB 33.785 33.785 35.041 -1.256 RESID 147 (V): H 8.184 8.184 7.962 0.222 N HA C CA CB H RESID 3 (A): -0.159 -0.134 0.753 0.269 0.620 -0.004 RESID 4 (K): -1.535 -0.166 ----- 0.836 -2.939 0.354 RESID 5 (P): ----- 0.013 -0.307 -0.116 0.145 ----- RESID 6 (Q): -3.334 -0.070 0.834 -0.263 0.641 -0.052 RESID 7 (I): 3.377 -0.344 ----- 1.100 0.718 0.040 RESID 8 (P): ----- -0.590 1.037 2.806 -0.814 ----- RESID 9 (K): 3.717 -0.161 1.400 0.537 -0.085 0.080 RESID 10 (D): -2.183 -0.113 1.214 -0.163 -1.234 -0.241 RESID 11 (K): 2.709 -0.583 -0.679 1.828 -0.646 0.037 RESID 12 (S): -2.828 -0.013 -0.160 -0.642 0.671 0.184 RESID 13 (K): 1.951 0.050 -1.168 -0.365 0.843 -0.038 RESID 14 (V): -6.031 -1.209 1.466 2.607 0.279 -1.009 RESID 15 (A): -2.088 -0.093 0.451 -0.752 1.567 1.133 RESID 16 (G): 0.706 ----- -1.330 0.568 ----- -0.025 RESID 17 (Y): -7.284 0.418 0.407 -0.273 1.232 -0.161 RESID 18 (I): -5.710 0.311 -1.052 -1.881 2.030 1.313 RESID 19 (E): -3.044 0.086 0.459 -0.496 0.796 -0.106 RESID 20 (I): -3.080 0.061 ----- 0.133 -0.314 -0.451 RESID 21 (P): ----- 0.318 1.636 0.246 0.210 ----- RESID 22 (D): 0.118 -0.051 -0.456 0.675 0.091 0.984 RESID 23 (A): -1.601 0.128 -0.427 -0.910 1.691 -0.098 RESID 24 (D): 1.981 0.031 -0.736 0.458 0.062 0.362 RESID 25 (I): -3.129 0.354 1.536 -0.772 2.113 -0.752 RESID 26 (K): 4.773 0.106 0.166 0.776 0.208 0.617 RESID 27 (E): 2.508 0.419 ----- -0.078 2.270 1.055 RESID 28 (P): ----- 0.450 -0.838 -0.942 0.618 ----- RESID 29 (V): -1.638 0.017 0.125 -0.982 0.556 -0.181 RESID 30 (Y): 1.701 -0.648 ----- 2.410 -1.760 0.254 RESID 31 (P): ----- -0.413 -1.586 1.190 -0.088 ----- RESID 32 (G): -0.328 ----- 0.957 -0.198 ----- 0.512 RESID 33 (P): ----- -0.647 -0.192 -0.388 1.993 ----- RESID 34 (A): -0.927 0.088 -0.356 -1.124 -0.175 -0.739 RESID 35 (T): -2.127 -0.033 ----- 0.825 -1.341 0.043 RESID 36 (P): ----- 0.108 1.346 1.153 -0.109 ----- RESID 37 (E): -1.819 -0.132 0.480 0.946 -0.224 -0.188 RESID 38 (Q): 4.218 0.353 0.386 -0.495 0.128 0.139 RESID 39 (L): -0.147 0.297 0.455 -0.115 0.110 0.167 RESID 40 (N): -2.097 -0.108 1.151 0.007 -0.249 -0.083 RESID 41 (R): 2.462 -0.227 0.966 0.772 -1.567 0.263 RESID 42 (G): 2.314 ----- -0.492 1.798 ----- 0.477 RESID 43 (V): -4.353 -0.370 0.657 0.446 -2.337 0.543 RESID 44 (S): -3.032 0.082 0.158 1.706 2.203 0.029 RESID 45 (F): 0.976 0.174 -0.370 0.274 -1.192 -0.129 RESID 46 (A): -2.552 -0.654 2.613 2.439 -1.774 -0.969 RESID 47 (E): -2.999 0.204 0.590 0.175 2.902 0.747 RESID 48 (E): 0.949 -0.770 0.463 1.459 1.997 0.442 RESID 49 (N): -5.079 0.066 0.843 -0.806 -2.632 0.097 RESID 50 (E): -0.214 0.498 -1.474 -1.676 0.341 -1.658 RESID 51 (S): 2.166 0.029 1.188 -1.513 -0.256 1.694 RESID 52 (L): -0.327 -0.296 -0.265 0.933 -1.850 0.237 RESID 53 (D): -1.905 0.443 -0.167 -0.444 0.910 0.305 RESID 54 (D): 4.640 -0.163 1.689 -0.125 0.302 -1.194 RESID 55 (Q): 0.227 -0.447 1.233 2.568 -5.109 ----- RESID 56 (N): -2.953 -0.262 1.002 -1.625 -1.792 1.017 RESID 57 (I): 7.841 -0.063 -0.259 0.710 -2.204 0.522 RESID 58 (S): -0.247 0.792 0.881 -0.063 0.797 -0.432 RESID 59 (I): 1.497 -0.313 -1.531 1.174 2.272 0.088 RESID 60 (A): 1.999 0.420 -1.864 -0.472 0.992 -0.027 RESID 61 (G): -9.224 ----- -1.522 0.198 ----- -1.157 RESID 62 (H): -6.306 0.023 1.314 -0.061 2.591 1.041 RESID 63 (T): 5.961 0.476 0.444 -1.372 -2.695 ----- RESID 64 (F): 1.846 0.400 1.796 -4.104 1.407 0.114 RESID 65 (I): 3.196 -0.353 1.776 1.278 -0.951 0.879 RESID 66 (D): -5.387 0.026 -0.287 0.082 1.754 0.152 RESID 67 (R): -0.486 0.808 -2.085 -2.706 3.634 -0.267 RESID 68 (P): ----- -0.070 -0.467 -0.903 0.374 ----- RESID 69 (N): 1.441 0.269 -0.639 0.201 1.163 0.334 RESID 70 (Y): 1.314 0.051 0.620 -1.118 1.698 0.266 RESID 71 (Q): 9.431 -0.984 -0.537 3.396 -5.256 1.761 RESID 72 (F): 7.405 0.305 0.528 -5.232 -2.607 0.088 RESID 73 (T): 3.674 0.025 0.247 2.547 0.403 1.163 RESID 74 (N): -0.106 0.263 0.755 0.231 1.331 1.527 RESID 75 (L): -0.264 -0.664 -1.507 1.185 -0.832 0.123 RESID 76 (K): -6.076 0.281 -1.643 -1.085 -0.062 -0.471 RESID 77 (A): 2.610 -0.071 1.577 0.420 -0.006 0.234 RESID 78 (A): 1.386 -0.270 -1.731 0.506 -1.228 0.942 RESID 79 (K): -0.191 -0.158 -0.607 -0.448 1.182 -0.172 RESID 80 (K): 1.836 -0.829 0.615 2.034 -0.553 -0.124 RESID 81 (G): 10.067 ----- 0.682 0.771 ----- 1.310 RESID 82 (S): 0.052 -0.137 -0.004 2.717 -0.425 0.905 RESID 83 (M): -5.441 0.717 0.999 -1.464 -0.275 -0.259 RESID 84 (V): -6.328 0.362 -1.504 -0.556 2.901 -0.283 RESID 85 (Y): -2.806 0.479 -0.100 -0.948 -0.200 -0.172 RESID 86 (F): 0.340 0.409 -0.415 -1.924 0.607 -0.102 RESID 87 (K): 1.055 -0.016 -1.219 0.591 1.225 0.145 RESID 88 (V): -0.935 -0.083 -0.573 -1.539 3.604 -0.456 RESID 89 (G): -2.123 ----- 0.876 0.352 ----- 0.790 RESID 90 (N): 2.836 -0.045 0.267 -0.272 -2.117 0.776 RESID 91 (E): -0.570 0.123 0.345 -0.107 2.166 0.747 RESID 92 (T): -0.697 -0.131 0.111 0.949 0.603 0.205 RESID 93 (R): 1.625 -0.086 -0.531 2.372 0.165 0.361 RESID 94 (K): -2.143 -0.250 -1.126 -0.292 1.370 -0.137 RESID 95 (Y): -1.399 -0.177 -1.190 -1.360 0.432 -0.206 RESID 96 (K): -1.259 -0.024 0.276 0.434 0.737 0.582 RESID 97 (M): -2.569 -0.307 -0.500 1.305 1.924 0.581 RESID 98 (T): 5.753 0.267 -1.542 -1.136 1.536 1.805 RESID 99 (S): -3.401 -0.154 ----- 0.272 -0.796 -0.105 RESID 100 (I): -0.562 -0.276 0.556 0.205 2.463 -0.746 RESID 101 (R): -1.799 -0.021 -0.677 0.759 -0.319 0.304 RESID 102 (D): -1.184 0.293 0.501 0.358 0.301 -0.110 RESID 103 (V): -1.392 0.577 ----- -0.902 1.123 0.444 RESID 105 (P): ----- 0.005 ----- 0.614 2.680 ----- RESID 106 (T): -15.560 0.233 0.463 -4.477 -0.594 -1.554 RESID 107 (D): 10.493 0.403 0.835 1.125 -2.418 0.061 RESID 108 (V): 0.940 -0.369 1.524 -0.094 -0.858 -0.114 RESID 109 (E): ----- -0.154 -1.041 2.167 -1.246 1.212 RESID 110 (V): 1.573 -0.147 0.962 1.721 0.055 0.202 RESID 111 (L): -2.736 -0.129 0.610 -0.369 -0.199 ----- RESID 112 (D): -0.638 -0.046 0.623 1.222 -1.067 -0.707 RESID 113 (E): -1.610 0.199 1.528 -0.614 2.241 0.115 RESID 114 (Q): 0.972 -0.076 1.272 -1.692 -1.819 0.168 RESID 115 (K): 1.324 -0.743 ----- 1.988 -1.125 -0.038 RESID 116 (G): 0.757 ----- -0.652 -0.575 ----- 0.173 RESID 117 (K): 0.842 -0.105 0.964 -0.429 -1.008 0.032 RESID 118 (D): 0.130 -0.070 1.063 -0.490 -0.545 -0.418 RESID 119 (K): 0.284 0.178 0.325 1.621 2.069 0.758 RESID 120 (Q): -4.640 1.003 0.586 0.136 2.629 0.727 RESID 121 (L): -1.101 0.774 1.596 -0.899 0.692 0.071 RESID 122 (T): -4.131 0.212 0.609 0.497 0.302 0.043 RESID 123 (L): -2.164 0.472 0.612 -1.407 -1.335 0.812 RESID 124 (I): -2.011 0.563 1.540 -0.764 3.889 0.127 RESID 125 (T): -8.123 0.319 0.777 -2.202 2.124 -0.177 RESID 126 (C): -7.049 -0.076 -2.691 -4.642 16.293 -0.750 RESID 127 (D): -3.574 0.476 -1.677 -2.996 3.207 0.585 RESID 128 (D): -0.103 -0.481 -0.349 0.971 -1.372 1.513 RESID 129 (Y): -4.916 -0.988 1.987 2.575 -3.351 0.446 RESID 130 (N): 2.154 -0.088 -0.139 -0.856 -0.491 -0.646 RESID 131 (E): -1.843 -0.207 0.832 0.659 0.035 0.394 RESID 132 (K): -2.745 0.025 0.608 -0.043 -0.354 0.249 RESID 133 (T): -3.396 -0.088 1.540 -0.664 -1.194 -1.417 RESID 134 (G): 0.373 ----- 0.392 0.820 ----- 0.181 RESID 135 (V): -3.442 0.184 -0.027 1.052 0.480 -0.780 RESID 136 (W): 9.028 -0.789 0.289 3.242 1.367 0.256 RESID 137 (E): 0.612 0.055 -1.401 0.080 0.269 -0.474 RESID 138 (K): -2.088 0.418 2.435 -0.014 2.652 0.259 RESID 139 (R): -3.433 0.362 0.270 -0.378 3.776 0.678 RESID 140 (K): ----- 0.555 0.076 -0.867 1.649 -0.138 RESID 141 (I): -7.543 0.974 -0.220 -0.217 1.702 -0.236 RESID 142 (F): -4.261 -0.407 1.770 1.102 -1.998 0.751 RESID 143 (V): -5.514 0.424 0.909 0.900 0.155 0.141 RESID 144 (A): 0.326 -0.120 -0.429 0.099 1.222 1.221 RESID 145 (T): -0.569 0.338 0.986 2.358 -0.463 0.371 RESID 146 (E): 2.240 0.222 0.302 -0.021 0.335 0.926 RESID 147 (V): -2.344 0.001 -0.559 0.544 -1.256 0.222 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 133 Average Difference: 0.648 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 153 Average Difference: 0.000 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 135 Average Difference: -0.193 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 145 Average Difference: -0.088 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 2.167 ppm Count: 137 Average Difference: -0.350 +/- 2.147 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 132 Average Difference: -0.176 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.850 -0.482 RESID 2 (Q): C 175.240 175.240 173.907 1.333 RESID 2 (Q): CA 55.688 55.688 56.039 -0.352 RESID 2 (Q): CB 29.642 29.642 29.976 -0.334 RESID 3 (A): N 126.679 126.679 124.271 2.408 RESID 3 (A): HA 4.311 4.311 4.332 -0.021 RESID 3 (A): C 177.330 177.330 175.550 1.780 RESID 3 (A): CA 52.309 52.309 51.429 0.880 RESID 3 (A): CB 19.368 19.368 19.816 -0.448 RESID 3 (A): H 8.499 8.499 8.302 0.197 RESID 4 (K): N 122.322 122.322 121.167 1.155 RESID 4 (K): HA 4.563 4.563 4.318 0.245 RESID 4 (K): CA 54.090 54.090 55.234 -1.144 RESID 4 (K): CB 32.376 32.376 32.420 -0.044 RESID 4 (K): H 8.319 8.319 8.208 0.111 RESID 5 (P): HA 4.440 4.440 4.337 0.103 RESID 5 (P): C 175.750 175.750 175.848 -0.098 RESID 5 (P): CA 63.027 63.027 63.407 -0.380 RESID 5 (P): CB 32.097 32.097 31.810 0.287 RESID 6 (Q): N 118.538 118.538 122.393 -3.855 RESID 6 (Q): HA 4.575 4.575 4.675 -0.100 RESID 6 (Q): C 175.530 175.530 174.963 0.567 RESID 6 (Q): CA 54.046 54.046 54.437 -0.391 RESID 6 (Q): CB 32.079 32.079 32.103 -0.024 RESID 6 (Q): H 8.300 8.300 8.182 0.118 RESID 7 (I): N 125.023 125.023 122.656 2.367 RESID 7 (I): HA 4.251 4.251 4.508 -0.257 RESID 7 (I): CA 60.105 60.105 58.778 1.327 RESID 7 (I): CB 38.994 38.994 38.737 0.257 RESID 7 (I): H 8.583 8.583 8.389 0.194 RESID 8 (P): HA 4.259 4.259 4.670 -0.411 RESID 8 (P): C 176.970 176.970 175.497 1.473 RESID 8 (P): CA 64.933 64.933 62.005 2.928 RESID 8 (P): CB 32.197 32.197 32.663 -0.466 RESID 9 (K): N 119.660 119.660 119.692 -0.032 RESID 9 (K): HA 4.270 4.270 4.509 -0.239 RESID 9 (K): C 177.250 177.250 175.555 1.695 RESID 9 (K): CA 56.435 56.435 55.635 0.801 RESID 9 (K): CB 32.530 32.530 31.590 0.940 RESID 9 (K): H 8.225 8.225 8.347 -0.122 RESID 10 (D): N 118.815 118.815 121.354 -2.539 RESID 10 (D): HA 4.604 4.604 4.702 -0.098 RESID 10 (D): C 176.650 176.650 175.864 0.786 RESID 10 (D): CA 53.190 53.190 53.611 -0.421 RESID 10 (D): CB 41.349 41.349 42.920 -1.571 RESID 10 (D): H 7.431 7.431 7.563 -0.132 RESID 11 (K): N 124.165 124.165 119.288 4.877 RESID 11 (K): HA 3.907 3.907 4.563 -0.656 RESID 11 (K): C 175.770 175.770 176.806 -1.036 RESID 11 (K): CA 58.103 58.103 57.419 0.684 RESID 11 (K): CB 31.758 31.758 33.510 -1.752 RESID 11 (K): H 8.493 8.493 8.467 0.026 RESID 12 (S): N 111.394 111.394 113.773 -2.379 RESID 12 (S): HA 4.303 4.303 4.440 -0.137 RESID 12 (S): C 174.080 174.080 173.548 0.532 RESID 12 (S): CA 58.527 58.527 58.035 0.492 RESID 12 (S): CB 64.762 64.762 63.278 1.484 RESID 12 (S): H 8.678 8.678 8.039 0.639 RESID 13 (K): N 124.407 124.407 120.409 3.998 RESID 13 (K): HA 4.517 4.517 4.549 -0.032 RESID 13 (K): C 174.050 174.050 174.583 -0.533 RESID 13 (K): CA 54.713 54.713 55.542 -0.829 RESID 13 (K): CB 33.820 33.820 34.416 -0.596 RESID 13 (K): H 7.620 7.620 7.519 0.101 RESID 14 (V): N 119.792 119.792 123.227 -3.435 RESID 14 (V): HA 2.900 2.900 3.878 -0.978 RESID 14 (V): C 176.720 176.720 175.720 1.000 RESID 14 (V): CA 63.991 63.991 61.344 2.647 RESID 14 (V): CB 32.697 32.697 32.382 0.315 RESID 14 (V): H 7.821 7.821 8.430 -0.609 RESID 15 (A): N 128.347 128.347 129.025 -0.678 RESID 15 (A): HA 4.401 4.401 4.408 -0.007 RESID 15 (A): C 176.960 176.960 176.583 0.377 RESID 15 (A): CA 52.340 52.340 52.886 -0.546 RESID 15 (A): CB 21.979 21.979 20.643 1.335 RESID 15 (A): H 9.307 9.307 8.334 0.973 RESID 16 (G): N 104.404 104.404 103.117 1.287 RESID 16 (G): C 170.170 170.170 171.498 -1.328 RESID 16 (G): CA 45.522 45.522 45.308 0.214 RESID 16 (G): H 7.405 7.405 7.242 0.163 RESID 17 (Y): N 117.528 117.528 120.612 -3.084 RESID 17 (Y): HA 5.285 5.285 4.765 0.520 RESID 17 (Y): C 174.370 174.370 174.324 0.046 RESID 17 (Y): CA 57.439 57.439 57.340 0.099 RESID 17 (Y): CB 42.924 42.924 40.978 1.946 RESID 17 (Y): H 8.917 8.917 9.007 -0.090 RESID 18 (I): N 123.131 123.131 126.701 -3.570 RESID 18 (I): HA 5.575 5.575 4.934 0.641 RESID 18 (I): C 172.860 172.860 174.235 -1.375 RESID 18 (I): CA 57.480 57.480 60.041 -2.561 RESID 18 (I): CB 42.581 42.581 39.976 2.605 RESID 18 (I): H 9.468 9.468 8.244 1.224 RESID 19 (E): N 126.401 126.401 129.439 -3.038 RESID 19 (E): HA 5.481 5.481 5.497 -0.016 RESID 19 (E): C 175.910 175.910 175.612 0.298 RESID 19 (E): CA 54.340 54.340 54.555 -0.215 RESID 19 (E): CB 33.870 33.870 32.703 1.167 RESID 19 (E): H 9.336 9.336 9.399 -0.063 RESID 20 (I): N 121.571 121.571 125.152 -3.581 RESID 20 (I): HA 4.995 4.995 4.972 0.023 RESID 20 (I): CA 58.423 58.423 58.354 0.069 RESID 20 (I): CB 39.658 39.658 39.911 -0.253 RESID 20 (I): H 8.791 8.791 8.992 -0.201 RESID 21 (P): HA 4.597 4.597 4.265 0.332 RESID 21 (P): C 180.260 180.260 178.761 1.499 RESID 21 (P): CA 66.040 66.040 65.987 0.053 RESID 21 (P): CB 32.103 32.103 31.985 0.118 RESID 22 (D): N 118.233 118.233 117.651 0.582 RESID 22 (D): HA 4.430 4.430 4.422 0.008 RESID 22 (D): C 175.920 175.920 176.464 -0.544 RESID 22 (D): CA 56.904 56.904 56.610 0.294 RESID 22 (D): CB 40.129 40.129 40.251 -0.122 RESID 22 (D): H 9.847 9.847 8.887 0.960 RESID 23 (A): N 117.465 117.465 117.937 -0.472 RESID 23 (A): HA 4.514 4.514 4.311 0.203 RESID 23 (A): C 175.850 175.850 176.290 -0.440 RESID 23 (A): CA 50.045 50.045 50.834 -0.789 RESID 23 (A): CB 21.971 21.971 19.499 2.472 RESID 23 (A): H 7.499 7.499 7.412 0.087 RESID 24 (D): N 119.319 119.319 117.401 1.918 RESID 24 (D): HA 4.317 4.317 4.222 0.095 RESID 24 (D): C 174.610 174.610 175.161 -0.551 RESID 24 (D): CA 55.609 55.609 55.217 0.392 RESID 24 (D): CB 39.919 39.919 39.791 0.128 RESID 24 (D): H 8.103 8.103 7.777 0.326 RESID 25 (I): N 116.375 116.375 119.231 -2.856 RESID 25 (I): HA 4.414 4.414 4.035 0.379 RESID 25 (I): C 176.540 176.540 175.078 1.462 RESID 25 (I): CA 60.980 60.980 61.602 -0.622 RESID 25 (I): CB 40.753 40.753 38.355 2.398 RESID 25 (I): H 7.081 7.081 8.126 -1.045 RESID 26 (K): N 133.878 133.878 129.121 4.757 RESID 26 (K): HA 5.072 5.072 4.858 0.214 RESID 26 (K): C 175.010 175.010 175.315 -0.305 RESID 26 (K): CA 56.936 56.936 55.507 1.429 RESID 26 (K): CB 33.730 33.730 33.212 0.518 RESID 26 (K): H 9.440 9.440 8.824 0.616 RESID 27 (E): N 123.836 123.836 121.553 2.283 RESID 27 (E): HA 5.242 5.242 4.812 0.430 RESID 27 (E): CA 52.440 52.440 53.346 -0.906 RESID 27 (E): CB 34.397 34.397 30.242 4.155 RESID 27 (E): H 8.941 8.941 7.865 1.076 RESID 28 (P): HA 4.269 4.269 4.108 0.161 RESID 28 (P): C 174.590 174.590 175.810 -1.220 RESID 28 (P): CA 61.601 61.601 62.611 -1.010 RESID 28 (P): CB 32.693 32.693 32.005 0.688 RESID 29 (V): N 120.301 120.301 123.624 -3.323 RESID 29 (V): HA 4.224 4.224 4.113 0.111 RESID 29 (V): C 174.930 174.930 174.955 -0.025 RESID 29 (V): CA 60.019 60.019 61.062 -1.043 RESID 29 (V): CB 33.542 33.542 32.090 1.452 RESID 29 (V): H 8.235 8.235 8.640 -0.405 RESID 30 (Y): N 127.543 127.543 127.024 0.519 RESID 30 (Y): HA 4.657 4.657 4.855 -0.198 RESID 30 (Y): CA 57.678 57.678 55.693 1.985 RESID 30 (Y): CB 38.442 38.442 40.240 -1.798 RESID 30 (Y): H 9.292 9.292 9.018 0.274 RESID 31 (P): HA 4.501 4.501 4.809 -0.308 RESID 31 (P): C 174.470 174.470 175.951 -1.481 RESID 31 (P): CA 63.901 63.901 62.412 1.489 RESID 31 (P): CB 33.651 33.651 32.913 0.738 RESID 32 (G): N 106.993 106.993 107.390 -0.397 RESID 32 (G): C 172.720 172.720 171.946 0.774 RESID 32 (G): CA 44.575 44.575 44.593 -0.018 RESID 32 (G): H 8.701 8.701 8.200 0.501 RESID 33 (P): HA 4.037 4.037 4.835 -0.798 RESID 33 (P): C 176.030 176.030 176.382 -0.352 RESID 33 (P): CA 61.581 61.581 62.762 -1.181 RESID 33 (P): CB 35.019 35.019 30.219 4.800 RESID 34 (A): N 123.690 123.690 124.344 -0.654 RESID 34 (A): HA 4.280 4.280 3.964 0.316 RESID 34 (A): C 176.520 176.520 176.364 0.156 RESID 34 (A): CA 51.693 51.693 53.143 -1.450 RESID 34 (A): CB 17.899 17.899 16.841 1.058 RESID 34 (A): H 7.422 7.422 8.411 -0.989 RESID 35 (T): N 113.816 113.816 109.866 3.950 RESID 35 (T): HA 4.673 4.673 4.574 0.099 RESID 35 (T): CA 59.592 59.592 58.972 0.620 RESID 35 (T): CB 68.387 68.387 69.698 -1.311 RESID 35 (T): H 7.732 7.732 7.901 -0.169 RESID 36 (P): HA 4.219 4.219 4.164 0.055 RESID 36 (P): C 178.690 178.690 177.870 0.820 RESID 36 (P): CA 66.303 66.303 65.149 1.154 RESID 36 (P): CB 31.644 31.644 31.834 -0.190 RESID 37 (E): N 114.969 114.969 116.483 -1.514 RESID 37 (E): HA 3.994 3.994 4.078 -0.084 RESID 37 (E): C 178.900 178.900 178.694 0.206 RESID 37 (E): CA 59.839 59.839 59.276 0.562 RESID 37 (E): CB 29.269 29.269 28.695 0.574 RESID 37 (E): H 8.375 8.375 8.655 -0.280 RESID 38 (Q): N 122.421 122.421 117.997 4.424 RESID 38 (Q): HA 4.414 4.414 4.025 0.389 RESID 38 (Q): C 178.920 178.920 177.890 1.030 RESID 38 (Q): CA 57.879 57.879 56.979 0.900 RESID 38 (Q): CB 29.175 29.175 29.088 0.087 RESID 38 (Q): H 7.766 7.766 7.970 -0.204 RESID 39 (L): N 117.740 117.740 119.103 -1.363 RESID 39 (L): HA 4.669 4.669 4.565 0.104 RESID 39 (L): C 178.720 178.720 178.006 0.714 RESID 39 (L): CA 56.031 56.031 55.420 0.611 RESID 39 (L): CB 41.341 41.341 40.222 1.119 RESID 39 (L): H 8.370 8.370 7.821 0.549 RESID 40 (N): N 115.479 115.479 116.684 -1.205 RESID 40 (N): HA 4.626 4.626 4.393 0.233 RESID 40 (N): C 177.680 177.680 176.094 1.586 RESID 40 (N): CA 54.958 54.958 54.908 0.050 RESID 40 (N): CB 38.560 38.560 38.860 -0.300 RESID 40 (N): H 7.433 7.433 7.551 -0.118 RESID 41 (R): N 121.156 121.156 117.755 3.401 RESID 41 (R): HA 3.960 3.960 4.170 -0.210 RESID 41 (R): C 176.820 176.820 176.230 0.590 RESID 41 (R): CA 58.090 58.090 57.036 1.054 RESID 41 (R): CB 29.361 29.361 31.492 -2.131 RESID 41 (R): H 7.729 7.729 7.598 0.131 RESID 42 (G): N 105.805 105.805 104.110 1.695 RESID 42 (G): C 171.230 171.230 171.895 -0.665 RESID 42 (G): CA 46.084 46.084 44.905 1.179 RESID 42 (G): H 7.796 7.796 7.729 0.068 RESID 43 (V): N 117.074 117.074 122.393 -5.319 RESID 43 (V): HA 3.742 3.742 4.442 -0.700 RESID 43 (V): C 175.310 175.310 174.346 0.964 RESID 43 (V): CA 63.294 63.294 62.388 0.906 RESID 43 (V): CB 29.968 29.968 32.708 -2.740 RESID 43 (V): H 8.417 8.417 8.441 -0.024 RESID 44 (S): N 117.433 117.433 123.083 -5.650 RESID 44 (S): HA 5.469 5.469 5.195 0.274 RESID 44 (S): C 173.830 173.830 173.715 0.115 RESID 44 (S): CA 57.576 57.576 56.056 1.520 RESID 44 (S): CB 68.363 68.363 65.945 2.418 RESID 44 (S): H 8.076 8.076 8.766 -0.690 RESID 45 (F): N 120.559 120.559 120.160 0.399 RESID 45 (F): HA 4.844 4.844 4.555 0.289 RESID 45 (F): C 175.380 175.380 176.027 -0.647 RESID 45 (F): CA 59.256 59.256 58.809 0.447 RESID 45 (F): CB 38.173 38.173 38.836 -0.663 RESID 45 (F): H 7.763 7.763 7.839 -0.076 RESID 46 (A): N 120.994 120.994 126.559 -5.565 RESID 46 (A): HA 3.851 3.851 4.476 -0.625 RESID 46 (A): C 179.960 179.960 177.899 2.061 RESID 46 (A): CA 55.518 55.518 52.283 3.235 RESID 46 (A): CB 18.536 18.536 19.902 -1.366 RESID 46 (A): H 7.802 7.802 9.100 -1.298 RESID 47 (E): N 115.261 115.261 119.219 -3.958 RESID 47 (E): HA 4.641 4.641 4.323 0.318 RESID 47 (E): C 176.610 176.610 176.056 0.554 RESID 47 (E): CA 54.572 54.572 55.591 -1.019 RESID 47 (E): CB 33.717 33.717 30.648 3.068 RESID 47 (E): H 9.045 9.045 7.968 1.077 RESID 48 (E): N 122.843 122.843 120.582 2.261 RESID 48 (E): HA 3.605 3.605 4.206 -0.601 RESID 48 (E): C 176.260 176.260 176.145 0.115 RESID 48 (E): CA 58.659 58.659 58.127 0.532 RESID 48 (E): CB 30.345 30.345 29.997 0.348 RESID 48 (E): H 9.220 9.220 8.823 0.397 RESID 49 (N): N 114.278 114.278 119.472 -5.194 RESID 49 (N): HA 4.813 4.813 4.864 -0.051 RESID 49 (N): C 174.530 174.530 173.870 0.660 RESID 49 (N): CA 52.322 52.322 52.550 -0.228 RESID 49 (N): CB 37.179 37.179 39.425 -2.246 RESID 49 (N): H 8.288 8.288 8.443 -0.155 RESID 50 (E): N 120.295 120.295 120.790 -0.495 RESID 50 (E): HA 4.248 4.248 4.550 -0.302 RESID 50 (E): C 173.650 173.650 174.902 -1.252 RESID 50 (E): CA 55.656 55.656 54.880 0.776 RESID 50 (E): CB 29.497 29.497 31.421 -1.924 RESID 50 (E): H 6.604 6.604 8.261 -1.657 RESID 51 (S): N 120.204 120.204 113.280 6.924 RESID 51 (S): HA 4.711 4.711 4.536 0.175 RESID 51 (S): C 174.920 174.920 175.096 -0.176 RESID 51 (S): CA 55.810 55.810 57.669 -1.859 RESID 51 (S): CB 65.607 65.607 64.692 0.915 RESID 51 (S): H 9.595 9.595 8.533 1.062 RESID 52 (L): N 123.411 123.411 122.925 0.486 RESID 52 (L): HA 4.295 4.295 4.211 0.084 RESID 52 (L): C 177.180 177.180 176.631 0.549 RESID 52 (L): CA 55.921 55.921 56.477 -0.555 RESID 52 (L): CB 40.169 40.169 41.931 -1.762 RESID 52 (L): H 8.778 8.778 8.570 0.208 RESID 53 (D): N 118.958 118.958 116.906 2.052 RESID 53 (D): HA 4.867 4.867 4.712 0.155 RESID 53 (D): C 176.010 176.010 175.392 0.618 RESID 53 (D): CA 54.281 54.281 54.068 0.213 RESID 53 (D): CB 41.950 41.950 41.212 0.738 RESID 53 (D): H 8.261 8.261 7.981 0.280 RESID 54 (D): N 122.643 122.643 119.919 2.724 RESID 54 (D): HA 4.392 4.392 4.693 -0.301 RESID 54 (D): C 176.670 176.670 176.146 0.524 RESID 54 (D): CA 55.256 55.256 53.404 1.852 RESID 54 (D): CB 40.519 40.519 42.635 -2.116 RESID 54 (D): H 7.326 7.326 7.549 -0.223 RESID 55 (Q): N 119.949 119.949 117.937 2.012 RESID 55 (Q): HA 3.992 3.992 4.294 -0.302 RESID 55 (Q): C 175.280 175.280 174.803 0.477 RESID 55 (Q): CA 59.550 59.550 57.099 2.451 RESID 55 (Q): CB 26.428 26.428 29.606 -3.178 RESID 56 (N): N 115.264 115.264 117.307 -2.043 RESID 56 (N): HA 5.094 5.094 5.358 -0.264 RESID 56 (N): C 175.060 175.060 173.722 1.338 RESID 56 (N): CA 51.118 51.118 52.580 -1.462 RESID 56 (N): CB 38.460 38.460 42.304 -3.844 RESID 56 (N): H 9.272 9.272 8.507 0.765 RESID 57 (I): N 132.871 132.871 121.021 11.850 RESID 57 (I): HA 4.276 4.276 4.306 -0.030 RESID 57 (I): C 174.360 174.360 174.531 -0.171 RESID 57 (I): CA 61.017 61.017 60.564 0.453 RESID 57 (I): CB 38.941 38.941 41.516 -2.575 RESID 57 (I): H 8.140 8.140 7.883 0.257 RESID 58 (S): N 123.550 123.550 123.640 -0.090 RESID 58 (S): HA 5.809 5.809 4.930 0.879 RESID 58 (S): C 174.820 174.820 173.807 1.013 RESID 58 (S): CA 57.523 57.523 58.008 -0.485 RESID 58 (S): CB 64.172 64.172 63.221 0.951 RESID 58 (S): H 8.370 8.370 8.821 -0.451 RESID 59 (I): N 127.136 127.136 125.531 1.605 RESID 59 (I): HA 4.257 4.257 4.414 -0.157 RESID 59 (I): C 172.420 172.420 174.152 -1.732 RESID 59 (I): CA 61.282 61.282 60.048 1.234 RESID 59 (I): CB 42.311 42.311 39.817 2.494 RESID 59 (I): H 9.283 9.283 8.413 0.870 RESID 60 (A): N 129.776 129.776 128.335 1.441 RESID 60 (A): HA 5.626 5.626 5.189 0.437 RESID 60 (A): C 174.470 174.470 176.095 -1.625 RESID 60 (A): CA 49.721 49.721 49.944 -0.223 RESID 60 (A): CB 22.858 22.858 21.707 1.151 RESID 60 (A): H 9.194 9.194 9.150 0.044 RESID 61 (G): N 102.548 102.548 110.431 -7.883 RESID 61 (G): C 171.770 171.770 172.150 -0.380 RESID 61 (G): CA 44.378 44.378 43.664 0.714 RESID 61 (G): H 7.993 7.993 9.071 -1.078 RESID 62 (H): N 119.886 119.886 119.436 0.450 RESID 62 (H): HA 4.648 4.648 5.729 -1.081 RESID 62 (H): C 175.030 175.030 174.469 0.561 RESID 62 (H): CA 56.512 56.512 53.225 3.287 RESID 62 (H): CB 32.223 32.223 32.166 0.057 RESID 62 (H): H 9.169 9.169 8.101 1.068 RESID 63 (T): N 125.520 125.520 119.700 5.820 RESID 63 (T): HA 4.789 4.789 4.320 0.469 RESID 63 (T): C 172.790 172.790 173.828 -1.038 RESID 63 (T): CA 58.820 58.820 63.931 -5.111 RESID 63 (T): CB 68.221 68.221 68.904 -0.683 RESID 64 (F): N 125.400 125.400 128.198 -2.798 RESID 64 (F): HA 5.107 5.107 4.719 0.388 RESID 64 (F): C 175.960 175.960 176.628 -0.668 RESID 64 (F): CA 55.653 55.653 57.064 -1.411 RESID 64 (F): CB 42.154 42.154 41.962 0.192 RESID 64 (F): H 8.787 8.787 8.324 0.463 RESID 65 (I): N 121.692 121.692 122.843 -1.151 RESID 65 (I): HA 3.997 3.997 3.771 0.226 RESID 65 (I): C 176.130 176.130 175.083 1.047 RESID 65 (I): CA 63.293 63.293 62.482 0.811 RESID 65 (I): CB 38.464 38.464 37.883 0.581 RESID 65 (I): H 8.731 8.731 7.432 1.299 RESID 66 (D): N 117.254 117.254 119.804 -2.550 RESID 66 (D): HA 4.610 4.610 4.721 -0.111 RESID 66 (D): C 175.730 175.730 175.293 0.437 RESID 66 (D): CA 54.001 54.001 53.664 0.337 RESID 66 (D): CB 40.467 40.467 40.572 -0.105 RESID 66 (D): H 8.432 8.432 7.829 0.603 RESID 67 (R): N 119.705 119.705 123.708 -4.003 RESID 67 (R): HA 4.862 4.862 4.155 0.707 RESID 67 (R): C 172.710 172.710 174.695 -1.985 RESID 67 (R): CA 53.460 53.460 55.991 -2.531 RESID 67 (R): CB 32.134 32.134 28.819 3.315 RESID 67 (R): H 7.789 7.789 8.285 -0.496 RESID 68 (P): HA 4.332 4.332 4.286 0.046 RESID 68 (P): C 176.880 176.880 176.980 -0.100 RESID 68 (P): CA 64.468 64.468 65.271 -0.803 RESID 68 (P): CB 32.411 32.411 32.110 0.301 RESID 69 (N): N 113.699 113.699 113.511 0.188 RESID 69 (N): HA 4.872 4.872 4.605 0.267 RESID 69 (N): C 174.510 174.510 174.133 0.377 RESID 69 (N): CA 53.187 53.187 52.458 0.730 RESID 69 (N): CB 38.728 38.728 36.604 2.124 RESID 69 (N): H 8.485 8.485 8.654 -0.169 RESID 70 (Y): N 120.850 120.850 118.421 2.429 RESID 70 (Y): HA 4.673 4.673 4.626 0.047 RESID 70 (Y): C 175.380 175.380 173.493 1.887 RESID 70 (Y): CA 57.518 57.518 57.479 0.039 RESID 70 (Y): CB 40.697 40.697 39.883 0.814 RESID 70 (Y): H 7.906 7.906 7.722 0.184 RESID 71 (Q): N 127.817 127.817 117.998 9.819 RESID 71 (Q): HA 3.020 3.020 4.332 -1.312 RESID 71 (Q): C 175.450 175.450 174.346 1.104 RESID 71 (Q): CA 59.286 59.286 56.338 2.948 RESID 71 (Q): CB 25.185 25.185 32.484 -7.299 RESID 71 (Q): H 9.200 9.200 8.212 0.988 RESID 72 (F): N 121.430 121.430 117.484 3.946 RESID 72 (F): HA 5.064 5.064 4.761 0.303 RESID 72 (F): C 176.550 176.550 173.829 2.721 RESID 72 (F): CA 52.341 52.341 59.094 -6.753 RESID 72 (F): CB 37.731 37.731 39.869 -2.138 RESID 72 (F): H 8.378 8.378 7.832 0.546 RESID 73 (T): N 121.742 121.742 116.203 5.539 RESID 73 (T): HA 4.176 4.176 4.523 -0.347 RESID 73 (T): C 175.710 175.710 174.614 1.096 RESID 73 (T): CA 68.104 68.104 62.480 5.624 RESID 73 (T): CB 69.543 69.543 69.977 -0.434 RESID 73 (T): H 8.853 8.853 8.155 0.698 RESID 74 (N): N 117.260 117.260 121.498 -4.238 RESID 74 (N): HA 5.081 5.081 4.709 0.372 RESID 74 (N): C 176.690 176.690 176.399 0.291 RESID 74 (N): CA 52.326 52.326 52.895 -0.569 RESID 74 (N): CB 39.614 39.614 37.564 2.050 RESID 74 (N): H 9.807 9.807 8.537 1.270 RESID 75 (L): N 122.386 122.386 119.779 2.607 RESID 75 (L): HA 3.455 3.455 3.935 -0.480 RESID 75 (L): C 176.090 176.090 178.303 -2.213 RESID 75 (L): CA 57.548 57.548 56.509 1.039 RESID 75 (L): CB 41.058 41.058 41.191 -0.133 RESID 75 (L): H 7.781 7.781 8.152 -0.371 RESID 76 (K): N 112.361 112.361 118.681 -6.320 RESID 76 (K): HA 4.299 4.299 4.088 0.211 RESID 76 (K): C 175.780 175.780 177.366 -1.586 RESID 76 (K): CA 57.627 57.627 58.499 -0.872 RESID 76 (K): CB 31.550 31.550 31.911 -0.361 RESID 76 (K): H 7.503 7.503 7.461 0.042 RESID 77 (A): N 123.518 123.518 121.289 2.229 RESID 77 (A): HA 4.260 4.260 4.399 -0.139 RESID 77 (A): C 178.480 178.480 176.427 2.053 RESID 77 (A): CA 53.030 53.030 52.059 0.971 RESID 77 (A): CB 19.412 19.412 19.556 -0.144 RESID 77 (A): H 7.872 7.872 7.628 0.244 RESID 78 (A): N 120.458 120.458 119.242 1.216 RESID 78 (A): HA 4.088 4.088 4.400 -0.312 RESID 78 (A): C 174.780 174.780 175.773 -0.993 RESID 78 (A): CA 51.953 51.953 51.256 0.697 RESID 78 (A): CB 19.194 19.194 20.891 -1.697 RESID 78 (A): H 8.077 8.077 7.165 0.912 RESID 79 (K): N 116.811 116.811 119.020 -2.209 RESID 79 (K): HA 4.577 4.577 4.618 -0.041 RESID 79 (K): C 176.560 176.560 177.861 -1.301 RESID 79 (K): CA 54.039 54.039 54.266 -0.227 RESID 79 (K): CB 35.860 35.860 34.018 1.842 RESID 79 (K): H 8.397 8.397 8.692 -0.295 RESID 80 (K): N 120.563 120.563 119.638 0.925 RESID 80 (K): HA 3.604 3.604 4.444 -0.840 RESID 80 (K): C 177.710 177.710 176.689 1.021 RESID 80 (K): CA 59.783 59.783 57.974 1.809 RESID 80 (K): CB 31.520 31.520 32.431 -0.911 RESID 80 (K): H 8.574 8.574 8.701 -0.127 RESID 81 (G): N 114.630 114.630 105.886 8.744 RESID 81 (G): C 174.530 174.530 173.496 1.034 RESID 81 (G): CA 45.080 45.080 44.476 0.604 RESID 81 (G): H 9.240 9.240 7.995 1.245 RESID 82 (S): N 119.022 119.022 116.878 2.144 RESID 82 (S): HA 4.285 4.285 4.526 -0.241 RESID 82 (S): C 173.990 173.990 173.759 0.231 RESID 82 (S): CA 61.863 61.863 58.458 3.405 RESID 82 (S): CB 63.409 63.409 64.230 -0.821 RESID 82 (S): H 8.610 8.610 7.604 1.006 RESID 83 (M): N 122.063 122.063 125.430 -3.367 RESID 83 (M): HA 5.123 5.123 4.295 0.828 RESID 83 (M): C 176.200 176.200 174.824 1.376 RESID 83 (M): CA 53.772 53.772 55.190 -1.418 RESID 83 (M): CB 32.105 32.105 32.449 -0.344 RESID 83 (M): H 8.486 8.486 8.897 -0.411 RESID 84 (V): N 121.268 121.268 128.009 -6.741 RESID 84 (V): HA 4.438 4.438 4.509 -0.071 RESID 84 (V): C 173.730 173.730 174.692 -0.962 RESID 84 (V): CA 60.769 60.769 61.464 -0.695 RESID 84 (V): CB 35.552 35.552 33.280 2.272 RESID 84 (V): H 8.784 8.784 8.668 0.116 RESID 85 (Y): N 123.674 123.674 126.382 -2.708 RESID 85 (Y): HA 5.688 5.688 5.510 0.178 RESID 85 (Y): C 174.790 174.790 174.828 -0.038 RESID 85 (Y): CA 55.812 55.812 56.417 -0.605 RESID 85 (Y): CB 40.740 40.740 41.647 -0.907 RESID 85 (Y): H 9.296 9.296 9.533 -0.237 RESID 86 (F): N 125.339 125.339 124.450 0.889 RESID 86 (F): HA 5.997 5.997 5.383 0.614 RESID 86 (F): C 173.530 173.530 173.707 -0.177 RESID 86 (F): CA 53.702 53.702 56.075 -2.373 RESID 86 (F): CB 42.873 42.873 42.349 0.525 RESID 86 (F): H 9.665 9.665 9.886 -0.221 RESID 87 (K): N 130.196 130.196 129.779 0.417 RESID 87 (K): HA 5.163 5.163 4.914 0.249 RESID 87 (K): C 175.040 175.040 174.217 0.823 RESID 87 (K): CA 55.362 55.362 55.015 0.347 RESID 87 (K): CB 34.381 34.381 34.451 -0.070 RESID 87 (K): H 9.434 9.434 9.163 0.271 RESID 88 (V): N 121.182 121.182 127.705 -6.523 RESID 88 (V): HA 4.374 4.374 4.152 0.222 RESID 88 (V): C 175.770 175.770 175.386 0.384 RESID 88 (V): CA 59.360 59.360 60.443 -1.083 RESID 88 (V): CB 33.952 33.952 33.601 0.351 RESID 88 (V): H 8.072 8.072 8.660 -0.588 RESID 89 (G): N 115.699 115.699 118.322 -2.623 RESID 89 (G): C 175.140 175.140 174.199 0.941 RESID 89 (G): CA 47.237 47.237 46.732 0.505 RESID 89 (G): H 9.071 9.071 8.303 0.768 RESID 90 (N): N 124.843 124.843 123.307 1.536 RESID 90 (N): HA 4.790 4.790 4.780 0.010 RESID 90 (N): C 174.960 174.960 173.731 1.229 RESID 90 (N): CA 53.126 53.126 52.505 0.621 RESID 90 (N): CB 38.672 38.672 40.041 -1.369 RESID 90 (N): H 9.015 9.015 8.416 0.599 RESID 91 (E): N 121.207 121.207 121.277 -0.070 RESID 91 (E): HA 4.614 4.614 4.594 0.020 RESID 91 (E): C 175.740 175.740 175.076 0.664 RESID 91 (E): CA 55.763 55.763 55.935 -0.172 RESID 91 (E): CB 32.505 32.505 31.704 0.801 RESID 91 (E): H 8.459 8.459 7.994 0.465 RESID 92 (T): N 120.456 120.456 119.866 0.590 RESID 92 (T): HA 4.662 4.662 5.227 -0.565 RESID 92 (T): C 174.150 174.150 174.318 -0.168 RESID 92 (T): CA 62.719 62.719 61.577 1.142 RESID 92 (T): CB 69.590 69.590 70.150 -0.560 RESID 92 (T): H 8.755 8.755 8.512 0.243 RESID 93 (R): N 129.018 129.018 126.152 2.866 RESID 93 (R): HA 4.512 4.512 4.704 -0.192 RESID 93 (R): C 174.530 174.530 175.088 -0.558 RESID 93 (R): CA 56.040 56.040 53.475 2.565 RESID 93 (R): CB 32.703 32.703 32.963 -0.260 RESID 93 (R): H 9.333 9.333 9.196 0.137 RESID 94 (K): N 122.361 122.361 121.498 0.863 RESID 94 (K): HA 5.116 5.116 5.395 -0.279 RESID 94 (K): C 174.680 174.680 175.332 -0.652 RESID 94 (K): CA 55.194 55.194 54.693 0.501 RESID 94 (K): CB 35.582 35.582 34.276 1.306 RESID 94 (K): H 8.415 8.415 8.589 -0.174 RESID 95 (Y): N 119.716 119.716 120.284 -0.568 RESID 95 (Y): HA 5.068 5.068 5.199 -0.131 RESID 95 (Y): C 173.340 173.340 174.306 -0.966 RESID 95 (Y): CA 55.226 55.226 56.919 -1.694 RESID 95 (Y): CB 43.500 43.500 42.812 0.688 RESID 95 (Y): H 9.063 9.063 9.380 -0.317 RESID 96 (K): N 119.676 119.676 120.563 -0.887 RESID 96 (K): HA 5.110 5.110 4.920 0.190 RESID 96 (K): C 176.800 176.800 176.675 0.125 RESID 96 (K): CA 54.248 54.248 54.152 0.096 RESID 96 (K): CB 36.440 36.440 34.874 1.565 RESID 96 (K): H 8.997 8.997 9.192 -0.195 RESID 97 (M): N 125.305 125.305 126.718 -1.413 RESID 97 (M): HA 4.566 4.566 5.013 -0.447 RESID 97 (M): C 176.090 176.090 176.218 -0.128 RESID 97 (M): CA 57.123 57.123 55.829 1.294 RESID 97 (M): CB 32.490 32.490 30.490 2.000 RESID 97 (M): H 9.234 9.234 8.970 0.264 RESID 98 (T): N 120.886 120.886 116.078 4.808 RESID 98 (T): HA 4.569 4.569 4.387 0.182 RESID 98 (T): C 173.850 173.850 175.089 -1.239 RESID 98 (T): CA 62.730 62.730 64.345 -1.615 RESID 98 (T): CB 70.844 70.844 68.981 1.863 RESID 98 (T): H 10.168 10.168 8.250 1.918 RESID 99 (S): N 115.211 115.211 116.558 -1.347 RESID 99 (S): HA 4.632 4.632 4.814 -0.182 RESID 99 (S): CA 58.227 58.227 57.858 0.369 RESID 99 (S): CB 64.728 64.728 66.126 -1.398 RESID 99 (S): H 7.853 7.853 7.759 0.094 RESID 100 (I): N 125.517 125.517 124.400 1.117 RESID 100 (I): HA 4.702 4.702 5.034 -0.332 RESID 100 (I): C 175.820 175.820 175.311 0.509 RESID 100 (I): CA 61.004 61.004 61.097 -0.093 RESID 100 (I): CB 41.608 41.608 41.683 -0.075 RESID 100 (I): H 8.117 8.117 8.759 -0.642 RESID 101 (R): N 124.429 124.429 126.659 -2.230 RESID 101 (R): HA 4.708 4.708 4.867 -0.159 RESID 101 (R): C 173.570 173.570 173.984 -0.414 RESID 101 (R): CA 54.861 54.861 54.270 0.591 RESID 101 (R): CB 33.844 33.844 35.086 -1.242 RESID 101 (R): H 8.805 8.805 9.326 -0.521 RESID 102 (D): N 121.743 121.743 119.592 2.151 RESID 102 (D): HA 5.265 5.265 5.022 0.243 RESID 102 (D): C 175.910 175.910 174.105 1.805 RESID 102 (D): CA 54.192 54.192 53.774 0.418 RESID 102 (D): CB 42.057 42.057 43.714 -1.657 RESID 102 (D): H 8.393 8.393 8.542 -0.149 RESID 103 (V): N 123.458 123.458 120.821 2.637 RESID 103 (V): HA 4.753 4.753 4.484 0.269 RESID 103 (V): CA 60.180 60.180 59.758 0.422 RESID 103 (V): CB 34.781 34.781 33.836 0.945 RESID 103 (V): H 9.200 9.200 8.932 0.268 RESID 105 (P): HA 4.388 4.388 4.456 -0.068 RESID 105 (P): CA 63.347 63.347 63.077 0.270 RESID 105 (P): CB 32.699 32.699 30.515 2.184 RESID 106 (T): N 100.190 100.190 116.651 -16.461 RESID 106 (T): HA 4.258 4.258 4.210 0.048 RESID 106 (T): C 175.040 175.040 174.129 0.911 RESID 106 (T): CA 60.672 60.672 62.630 -1.958 RESID 106 (T): CB 68.779 68.779 70.079 -1.300 RESID 106 (T): H 6.681 6.681 8.395 -1.714 RESID 107 (D): N 126.302 126.302 119.534 6.768 RESID 107 (D): HA 4.960 4.960 4.630 0.330 RESID 107 (D): C 176.660 176.660 176.568 0.092 RESID 107 (D): CA 55.029 55.029 54.238 0.791 RESID 107 (D): CB 39.480 39.480 43.519 -4.039 RESID 107 (D): H 7.671 7.671 7.623 0.048 RESID 108 (V): N 116.378 116.378 119.353 -2.975 RESID 108 (V): HA 3.949 3.949 4.122 -0.173 RESID 108 (V): C 177.490 177.490 175.925 1.565 RESID 108 (V): CA 63.284 63.284 63.481 -0.197 RESID 108 (V): CB 31.781 31.781 32.242 -0.461 RESID 108 (V): H 8.066 8.066 8.434 -0.368 RESID 109 (E): HA 4.260 4.260 4.496 -0.236 RESID 109 (E): C 176.140 176.140 176.445 -0.305 RESID 109 (E): CA 58.060 58.060 55.778 2.282 RESID 109 (E): CB 28.643 28.643 29.737 -1.094 RESID 109 (E): H 9.121 9.121 8.662 0.459 RESID 110 (V): N 116.420 116.420 117.021 -0.601 RESID 110 (V): HA 3.893 3.893 3.918 -0.025 RESID 110 (V): C 176.870 176.870 175.354 1.516 RESID 110 (V): CA 63.867 63.867 64.011 -0.144 RESID 110 (V): CB 31.664 31.664 31.819 -0.155 RESID 110 (V): H 7.585 7.585 7.918 -0.333 RESID 111 (L): N 119.022 119.022 114.767 4.255 RESID 111 (L): HA 4.206 4.206 4.832 -0.626 RESID 111 (L): C 178.110 178.110 174.708 3.402 RESID 111 (L): CA 54.651 54.651 53.761 0.890 RESID 111 (L): CB 41.509 41.509 44.713 -3.204 RESID 112 (D): N 120.959 120.959 118.775 2.184 RESID 112 (D): HA 4.562 4.562 4.886 -0.324 RESID 112 (D): C 177.040 177.040 175.651 1.389 RESID 112 (D): CA 55.007 55.007 52.995 2.013 RESID 112 (D): CB 41.168 41.168 43.246 -2.079 RESID 112 (D): H 7.628 7.628 8.329 -0.701 RESID 113 (E): N 120.673 120.673 122.213 -1.540 RESID 113 (E): HA 4.638 4.638 4.377 0.261 RESID 113 (E): C 177.250 177.250 176.541 0.709 RESID 113 (E): CA 55.922 55.922 56.477 -0.555 RESID 113 (E): CB 31.638 31.638 30.208 1.430 RESID 113 (E): H 8.703 8.703 8.569 0.134 RESID 114 (Q): N 124.108 124.108 122.593 1.515 RESID 114 (Q): HA 4.357 4.357 4.281 0.076 RESID 114 (Q): C 175.220 175.220 176.586 -1.366 RESID 114 (Q): CA 53.657 53.657 55.648 -1.991 RESID 114 (Q): CB 28.340 28.340 29.600 -1.260 RESID 114 (Q): H 8.516 8.516 8.392 0.124 RESID 115 (K): N 122.057 122.057 118.568 3.489 RESID 115 (K): HA 4.021 4.021 4.175 -0.154 RESID 115 (K): CA 57.685 57.685 56.475 1.210 RESID 115 (K): CB 32.359 32.359 32.572 -0.213 RESID 115 (K): H 8.228 8.228 8.505 -0.277 RESID 116 (G): N 111.583 111.583 107.548 4.035 RESID 116 (G): C 174.220 174.220 173.261 0.959 RESID 116 (G): CA 45.392 45.392 44.251 1.141 RESID 116 (G): H 8.739 8.739 7.580 1.159 RESID 117 (K): N 119.104 119.104 121.770 -2.666 RESID 117 (K): HA 4.483 4.483 4.436 0.047 RESID 117 (K): C 176.280 176.280 177.435 -1.155 RESID 117 (K): CA 55.070 55.070 54.997 0.073 RESID 117 (K): CB 33.843 33.843 33.776 0.067 RESID 117 (K): H 7.562 7.562 9.062 -1.500 RESID 118 (D): N 119.595 119.595 120.518 -0.923 RESID 118 (D): HA 4.581 4.581 4.430 0.151 RESID 118 (D): C 176.570 176.570 177.060 -0.490 RESID 118 (D): CA 54.828 54.828 57.145 -2.317 RESID 118 (D): CB 41.630 41.630 40.932 0.698 RESID 118 (D): H 8.163 8.163 8.667 -0.504 RESID 119 (K): N 121.920 121.920 120.768 1.152 RESID 119 (K): HA 4.652 4.652 4.986 -0.334 RESID 119 (K): C 175.840 175.840 175.167 0.673 RESID 119 (K): CA 58.059 58.059 54.944 3.115 RESID 119 (K): CB 32.959 32.959 31.890 1.069 RESID 119 (K): H 8.935 8.935 8.277 0.658 RESID 120 (Q): N 116.152 116.152 121.186 -5.034 RESID 120 (Q): HA 5.746 5.746 5.367 0.379 RESID 120 (Q): C 174.440 174.440 174.857 -0.417 RESID 120 (Q): CA 53.930 53.930 53.592 0.338 RESID 120 (Q): CB 34.366 34.366 31.581 2.785 RESID 120 (Q): H 9.537 9.537 8.248 1.289 RESID 121 (L): N 121.469 121.469 126.864 -5.395 RESID 121 (L): HA 5.266 5.266 4.704 0.562 RESID 121 (L): C 176.490 176.490 176.521 -0.031 RESID 121 (L): CA 52.743 52.743 53.247 -0.504 RESID 121 (L): CB 45.256 45.256 42.011 3.245 RESID 121 (L): H 8.921 8.921 8.695 0.226 RESID 122 (T): N 120.027 120.027 122.140 -2.113 RESID 122 (T): HA 4.549 4.549 4.211 0.338 RESID 122 (T): C 173.350 173.350 173.598 -0.248 RESID 122 (T): CA 62.453 62.453 62.883 -0.430 RESID 122 (T): CB 69.386 69.386 68.312 1.074 RESID 122 (T): H 8.981 8.981 8.469 0.512 RESID 123 (L): N 127.519 127.519 129.991 -2.472 RESID 123 (L): HA 5.304 5.304 4.824 0.480 RESID 123 (L): C 175.880 175.880 175.657 0.223 RESID 123 (L): CA 52.777 52.777 53.689 -0.912 RESID 123 (L): CB 41.165 41.165 42.656 -1.491 RESID 123 (L): H 9.465 9.465 8.904 0.561 RESID 124 (I): N 123.708 123.708 127.132 -3.424 RESID 124 (I): HA 4.986 4.986 4.411 0.575 RESID 124 (I): C 177.140 177.140 175.385 1.755 RESID 124 (I): CA 60.141 60.141 61.166 -1.025 RESID 124 (I): CB 42.304 42.304 38.289 4.015 RESID 124 (I): H 9.267 9.267 8.859 0.408 RESID 125 (T): N 116.782 116.782 125.501 -8.719 RESID 125 (T): HA 5.172 5.172 4.848 0.324 RESID 125 (T): C 174.550 174.550 173.962 0.588 RESID 125 (T): CA 59.877 59.877 62.051 -2.174 RESID 125 (T): CB 70.597 70.597 68.316 2.281 RESID 125 (T): H 8.831 8.831 9.167 -0.336 RESID 126 (C): N 120.923 120.923 127.923 -7.000 RESID 126 (C): HA 4.542 4.542 4.709 -0.167 RESID 126 (C): C 172.560 172.560 174.969 -2.409 RESID 126 (C): CA 55.046 55.046 59.337 -4.291 RESID 126 (C): CB 41.712 41.712 26.100 15.612 RESID 126 (C): H 8.194 8.194 9.356 -1.162 RESID 127 (D): N 120.945 120.945 123.455 -2.510 RESID 127 (D): HA 5.332 5.332 4.801 0.531 RESID 127 (D): C 174.530 174.530 175.208 -0.678 RESID 127 (D): CA 52.913 52.913 54.813 -1.900 RESID 127 (D): CB 45.333 45.333 42.062 3.271 RESID 127 (D): H 8.829 8.829 8.573 0.256 RESID 128 (D): N 120.123 120.123 117.089 3.034 RESID 128 (D): HA 4.360 4.360 4.801 -0.441 RESID 128 (D): C 174.820 174.820 174.576 0.244 RESID 128 (D): CA 54.949 54.949 53.457 1.492 RESID 128 (D): CB 39.459 39.459 41.549 -2.090 RESID 128 (D): H 9.271 9.271 7.917 1.354 RESID 129 (Y): N 123.570 123.570 123.603 -0.033 RESID 129 (Y): HA 3.753 3.753 4.711 -0.958 RESID 129 (Y): C 175.320 175.320 173.586 1.734 RESID 129 (Y): CA 59.258 59.258 58.856 0.402 RESID 129 (Y): CB 36.106 36.106 39.826 -3.720 RESID 129 (Y): H 8.498 8.498 8.566 -0.068 RESID 130 (N): N 128.701 128.701 125.924 2.777 RESID 130 (N): HA 4.491 4.491 4.988 -0.497 RESID 130 (N): C 174.820 174.820 175.581 -0.761 RESID 130 (N): CA 51.459 51.459 51.817 -0.358 RESID 130 (N): CB 38.788 38.788 39.517 -0.729 RESID 130 (N): H 8.019 8.019 8.507 -0.488 RESID 131 (E): N 123.511 123.511 125.245 -1.734 RESID 131 (E): HA 3.685 3.685 4.001 -0.316 RESID 131 (E): C 177.710 177.710 177.464 0.246 RESID 131 (E): CA 58.127 58.127 58.201 -0.074 RESID 131 (E): CB 29.414 29.414 29.546 -0.132 RESID 131 (E): H 8.694 8.694 8.920 -0.226 RESID 132 (K): N 118.025 118.025 119.666 -1.641 RESID 132 (K): HA 4.129 4.129 4.081 0.048 RESID 132 (K): C 178.440 178.440 177.547 0.893 RESID 132 (K): CA 58.172 58.172 58.581 -0.409 RESID 132 (K): CB 32.291 32.291 32.598 -0.307 RESID 132 (K): H 8.108 8.108 8.028 0.080 RESID 133 (T): N 106.535 106.535 110.215 -3.680 RESID 133 (T): HA 4.261 4.261 4.318 -0.057 RESID 133 (T): C 176.430 176.430 173.721 2.709 RESID 133 (T): CA 61.154 61.154 62.190 -1.036 RESID 133 (T): CB 69.668 69.668 69.753 -0.085 RESID 133 (T): H 7.139 7.139 7.712 -0.573 RESID 134 (G): N 111.728 111.728 111.346 0.382 RESID 134 (G): C 173.740 173.740 172.213 1.527 RESID 134 (G): CA 45.836 45.836 44.449 1.387 RESID 134 (G): H 8.343 8.343 7.659 0.684 RESID 135 (V): N 116.553 116.553 121.894 -5.341 RESID 135 (V): HA 4.249 4.249 3.668 0.581 RESID 135 (V): C 174.850 174.850 173.862 0.988 RESID 135 (V): CA 60.267 60.267 59.146 1.121 RESID 135 (V): CB 35.118 35.118 35.032 0.086 RESID 135 (V): H 6.845 6.845 7.608 -0.763 RESID 136 (W): N 125.632 125.632 124.492 1.140 RESID 136 (W): HA 4.437 4.437 5.510 -1.073 RESID 136 (W): C 175.910 175.910 174.768 1.142 RESID 136 (W): CA 57.060 57.060 55.057 2.003 RESID 136 (W): CB 29.174 29.174 29.185 -0.011 RESID 136 (W): H 8.546 8.546 7.802 0.744 RESID 137 (E): N 123.199 123.199 124.280 -1.081 RESID 137 (E): HA 4.255 4.255 4.381 -0.126 RESID 137 (E): C 175.840 175.840 176.292 -0.452 RESID 137 (E): CA 58.699 58.699 58.244 0.455 RESID 137 (E): CB 30.366 30.366 30.632 -0.266 RESID 137 (E): H 8.371 8.371 9.010 -0.639 RESID 138 (K): N 118.299 118.299 115.267 3.032 RESID 138 (K): HA 4.910 4.910 4.643 0.267 RESID 138 (K): C 177.520 177.520 174.296 3.224 RESID 138 (K): CA 55.263 55.263 56.082 -0.819 RESID 138 (K): CB 35.856 35.856 35.292 0.564 RESID 138 (K): H 8.423 8.423 8.554 -0.131 RESID 139 (R): N 123.393 123.393 124.054 -0.661 RESID 139 (R): HA 5.260 5.260 5.293 -0.033 RESID 139 (R): C 175.220 175.220 175.461 -0.241 RESID 139 (R): CA 54.803 54.803 54.354 0.449 RESID 139 (R): CB 35.882 35.882 31.810 4.072 RESID 139 (R): H 8.655 8.655 9.017 -0.362 RESID 140 (K): HA 4.929 4.929 4.472 0.457 RESID 140 (K): C 174.760 174.760 174.929 -0.169 RESID 140 (K): CA 55.507 55.507 56.546 -1.039 RESID 140 (K): CB 35.856 35.856 34.291 1.565 RESID 140 (K): H 8.420 8.420 8.844 -0.424 RESID 141 (I): N 118.091 118.091 126.363 -8.272 RESID 141 (I): HA 5.385 5.385 4.579 0.806 RESID 141 (I): C 173.910 173.910 174.405 -0.495 RESID 141 (I): CA 58.544 58.544 60.383 -1.839 RESID 141 (I): CB 40.349 40.349 39.096 1.253 RESID 141 (I): H 8.837 8.837 9.041 -0.204 RESID 142 (F): N 125.366 125.366 129.901 -4.535 RESID 142 (F): HA 4.901 4.901 5.138 -0.237 RESID 142 (F): C 174.680 174.680 173.055 1.625 RESID 142 (F): CA 55.861 55.861 54.713 1.148 RESID 142 (F): CB 39.423 39.423 41.609 -2.186 RESID 142 (F): H 9.389 9.389 9.171 0.218 RESID 143 (V): N 123.641 123.641 129.502 -5.861 RESID 143 (V): HA 4.904 4.904 4.596 0.308 RESID 143 (V): C 174.780 174.780 173.963 0.817 RESID 143 (V): CA 61.262 61.262 60.376 0.886 RESID 143 (V): CB 33.464 33.464 33.175 0.289 RESID 143 (V): H 9.194 9.194 9.051 0.143 RESID 144 (A): N 131.115 131.115 130.420 0.695 RESID 144 (A): HA 5.314 5.314 5.393 -0.079 RESID 144 (A): C 175.610 175.610 176.750 -1.140 RESID 144 (A): CA 49.848 49.848 50.035 -0.187 RESID 144 (A): CB 22.243 22.243 21.307 0.936 RESID 144 (A): H 9.148 9.148 7.608 1.540 RESID 145 (T): N 118.525 118.525 120.588 -2.063 RESID 145 (T): HA 4.980 4.980 5.327 -0.347 RESID 145 (T): C 174.760 174.760 174.333 0.427 RESID 145 (T): CA 62.232 62.232 60.835 1.397 RESID 145 (T): CB 70.337 70.337 71.472 -1.136 RESID 145 (T): H 8.705 8.705 8.696 0.009 RESID 146 (E): N 128.082 128.082 127.254 0.828 RESID 146 (E): HA 4.148 4.148 3.910 0.238 RESID 146 (E): C 175.630 175.630 175.303 0.327 RESID 146 (E): CA 57.610 57.610 57.777 -0.167 RESID 146 (E): CB 30.350 30.350 30.071 0.279 RESID 146 (E): H 9.217 9.217 8.498 0.719 RESID 147 (V): N 124.620 124.620 127.357 -2.737 RESID 147 (V): HA 4.252 4.252 4.345 -0.093 RESID 147 (V): C 174.650 174.650 174.378 0.272 RESID 147 (V): CA 61.006 61.006 59.520 1.486 RESID 147 (V): CB 33.785 33.785 35.239 -1.454 RESID 147 (V): H 8.184 8.184 8.651 -0.467 N HA C CA CB H RESID 3 (A): 2.408 -0.021 1.780 0.880 -0.448 0.197 RESID 4 (K): 1.155 0.245 ----- -1.144 -0.044 0.111 RESID 5 (P): ----- 0.103 -0.098 -0.380 0.287 ----- RESID 6 (Q): -3.855 -0.100 0.567 -0.391 -0.024 0.118 RESID 7 (I): 2.367 -0.257 ----- 1.327 0.257 0.194 RESID 8 (P): ----- -0.411 1.473 2.928 -0.466 ----- RESID 9 (K): -0.032 -0.239 1.695 0.801 0.940 -0.122 RESID 10 (D): -2.539 -0.098 0.786 -0.421 -1.571 -0.132 RESID 11 (K): 4.877 -0.656 -1.036 0.684 -1.752 0.026 RESID 12 (S): -2.379 -0.137 0.532 0.492 1.484 0.639 RESID 13 (K): 3.998 -0.032 -0.533 -0.829 -0.596 0.101 RESID 14 (V): -3.435 -0.978 1.000 2.647 0.315 -0.609 RESID 15 (A): -0.678 -0.007 0.377 -0.546 1.335 0.973 RESID 16 (G): 1.287 ----- -1.328 0.214 ----- 0.163 RESID 17 (Y): -3.084 0.520 0.046 0.099 1.946 -0.090 RESID 18 (I): -3.570 0.641 -1.375 -2.561 2.605 1.224 RESID 19 (E): -3.038 -0.016 0.298 -0.215 1.167 -0.063 RESID 20 (I): -3.581 0.023 ----- 0.069 -0.253 -0.201 RESID 21 (P): ----- 0.332 1.499 0.053 0.118 ----- RESID 22 (D): 0.582 0.008 -0.544 0.294 -0.122 0.960 RESID 23 (A): -0.472 0.203 -0.440 -0.789 2.472 0.087 RESID 24 (D): 1.918 0.095 -0.551 0.392 0.128 0.326 RESID 25 (I): -2.856 0.379 1.462 -0.622 2.398 -1.045 RESID 26 (K): 4.757 0.214 -0.305 1.429 0.518 0.616 RESID 27 (E): 2.283 0.430 ----- -0.906 4.155 1.076 RESID 28 (P): ----- 0.161 -1.220 -1.010 0.688 ----- RESID 29 (V): -3.323 0.111 -0.025 -1.043 1.452 -0.405 RESID 30 (Y): 0.519 -0.198 ----- 1.985 -1.798 0.274 RESID 31 (P): ----- -0.308 -1.481 1.489 0.738 ----- RESID 32 (G): -0.397 ----- 0.774 -0.018 ----- 0.501 RESID 33 (P): ----- -0.798 -0.352 -1.181 4.800 ----- RESID 34 (A): -0.654 0.316 0.156 -1.450 1.058 -0.989 RESID 35 (T): 3.950 0.099 ----- 0.620 -1.311 -0.169 RESID 36 (P): ----- 0.055 0.820 1.154 -0.190 ----- RESID 37 (E): -1.514 -0.084 0.206 0.562 0.574 -0.280 RESID 38 (Q): 4.424 0.389 1.030 0.900 0.087 -0.204 RESID 39 (L): -1.363 0.104 0.714 0.611 1.119 0.549 RESID 40 (N): -1.205 0.233 1.586 0.050 -0.300 -0.118 RESID 41 (R): 3.401 -0.210 0.590 1.054 -2.131 0.131 RESID 42 (G): 1.695 ----- -0.665 1.179 ----- 0.068 RESID 43 (V): -5.319 -0.700 0.964 0.906 -2.740 -0.024 RESID 44 (S): -5.650 0.274 0.115 1.520 2.418 -0.690 RESID 45 (F): 0.399 0.289 -0.647 0.447 -0.663 -0.076 RESID 46 (A): -5.565 -0.625 2.061 3.235 -1.366 -1.298 RESID 47 (E): -3.958 0.318 0.554 -1.019 3.068 1.077 RESID 48 (E): 2.261 -0.601 0.115 0.532 0.348 0.397 RESID 49 (N): -5.194 -0.051 0.660 -0.228 -2.246 -0.155 RESID 50 (E): -0.495 -0.302 -1.252 0.776 -1.924 -1.657 RESID 51 (S): 6.924 0.175 -0.176 -1.859 0.915 1.062 RESID 52 (L): 0.486 0.084 0.549 -0.555 -1.762 0.208 RESID 53 (D): 2.052 0.155 0.618 0.213 0.738 0.280 RESID 54 (D): 2.724 -0.301 0.524 1.852 -2.116 -0.223 RESID 55 (Q): 2.012 -0.302 0.477 2.451 -3.178 ----- RESID 56 (N): -2.043 -0.264 1.338 -1.462 -3.844 0.765 RESID 57 (I): 11.850 -0.030 -0.171 0.453 -2.575 0.257 RESID 58 (S): -0.090 0.879 1.013 -0.485 0.951 -0.451 RESID 59 (I): 1.605 -0.157 -1.732 1.234 2.494 0.870 RESID 60 (A): 1.441 0.437 -1.625 -0.223 1.151 0.044 RESID 61 (G): -7.883 ----- -0.380 0.714 ----- -1.078 RESID 62 (H): 0.450 -1.081 0.561 3.287 0.057 1.068 RESID 63 (T): 5.820 0.469 -1.038 -5.111 -0.683 ----- RESID 64 (F): -2.798 0.388 -0.668 -1.411 0.192 0.463 RESID 65 (I): -1.151 0.226 1.047 0.811 0.581 1.299 RESID 66 (D): -2.550 -0.111 0.437 0.337 -0.105 0.603 RESID 67 (R): -4.003 0.707 -1.985 -2.531 3.315 -0.496 RESID 68 (P): ----- 0.046 -0.100 -0.803 0.301 ----- RESID 69 (N): 0.188 0.267 0.377 0.730 2.124 -0.169 RESID 70 (Y): 2.429 0.047 1.887 0.039 0.814 0.184 RESID 71 (Q): 9.819 -1.312 1.104 2.948 -7.299 0.988 RESID 72 (F): 3.946 0.303 2.721 -6.753 -2.138 0.546 RESID 73 (T): 5.539 -0.347 1.096 5.624 -0.434 0.698 RESID 74 (N): -4.238 0.372 0.291 -0.569 2.050 1.270 RESID 75 (L): 2.607 -0.480 -2.213 1.039 -0.133 -0.371 RESID 76 (K): -6.320 0.211 -1.586 -0.872 -0.361 0.042 RESID 77 (A): 2.229 -0.139 2.053 0.971 -0.144 0.244 RESID 78 (A): 1.216 -0.312 -0.993 0.697 -1.697 0.912 RESID 79 (K): -2.209 -0.041 -1.301 -0.227 1.842 -0.295 RESID 80 (K): 0.925 -0.840 1.021 1.809 -0.911 -0.127 RESID 81 (G): 8.744 ----- 1.034 0.604 ----- 1.245 RESID 82 (S): 2.144 -0.241 0.231 3.405 -0.821 1.006 RESID 83 (M): -3.367 0.828 1.376 -1.418 -0.344 -0.411 RESID 84 (V): -6.741 -0.071 -0.962 -0.695 2.272 0.116 RESID 85 (Y): -2.708 0.178 -0.038 -0.605 -0.907 -0.237 RESID 86 (F): 0.889 0.614 -0.177 -2.373 0.525 -0.221 RESID 87 (K): 0.417 0.249 0.823 0.347 -0.070 0.271 RESID 88 (V): -6.523 0.222 0.384 -1.083 0.351 -0.588 RESID 89 (G): -2.623 ----- 0.941 0.505 ----- 0.768 RESID 90 (N): 1.536 0.010 1.229 0.621 -1.369 0.599 RESID 91 (E): -0.070 0.020 0.664 -0.172 0.801 0.465 RESID 92 (T): 0.590 -0.565 -0.168 1.142 -0.560 0.243 RESID 93 (R): 2.866 -0.192 -0.558 2.565 -0.260 0.137 RESID 94 (K): 0.863 -0.279 -0.652 0.501 1.306 -0.174 RESID 95 (Y): -0.568 -0.131 -0.966 -1.694 0.688 -0.317 RESID 96 (K): -0.887 0.190 0.125 0.096 1.565 -0.195 RESID 97 (M): -1.413 -0.447 -0.128 1.294 2.000 0.264 RESID 98 (T): 4.808 0.182 -1.239 -1.615 1.863 1.918 RESID 99 (S): -1.347 -0.182 ----- 0.369 -1.398 0.094 RESID 100 (I): 1.117 -0.332 0.509 -0.093 -0.075 -0.642 RESID 101 (R): -2.230 -0.159 -0.414 0.591 -1.242 -0.521 RESID 102 (D): 2.151 0.243 1.805 0.418 -1.657 -0.149 RESID 103 (V): 2.637 0.269 ----- 0.422 0.945 0.268 RESID 105 (P): ----- -0.068 ----- 0.270 2.184 ----- RESID 106 (T): -16.461 0.048 0.911 -1.958 -1.300 -1.714 RESID 107 (D): 6.768 0.330 0.092 0.791 -4.039 0.048 RESID 108 (V): -2.975 -0.173 1.565 -0.197 -0.461 -0.368 RESID 109 (E): ----- -0.236 -0.305 2.282 -1.094 0.459 RESID 110 (V): -0.601 -0.025 1.516 -0.144 -0.155 -0.333 RESID 111 (L): 4.255 -0.626 3.402 0.890 -3.204 ----- RESID 112 (D): 2.184 -0.324 1.389 2.013 -2.079 -0.701 RESID 113 (E): -1.540 0.261 0.709 -0.555 1.430 0.134 RESID 114 (Q): 1.515 0.076 -1.366 -1.991 -1.260 0.124 RESID 115 (K): 3.489 -0.154 ----- 1.210 -0.213 -0.277 RESID 116 (G): 4.035 ----- 0.959 1.141 ----- 1.159 RESID 117 (K): -2.666 0.047 -1.155 0.073 0.067 -1.500 RESID 118 (D): -0.923 0.151 -0.490 -2.317 0.698 -0.504 RESID 119 (K): 1.152 -0.334 0.673 3.115 1.069 0.658 RESID 120 (Q): -5.034 0.379 -0.417 0.338 2.785 1.289 RESID 121 (L): -5.395 0.562 -0.031 -0.504 3.245 0.226 RESID 122 (T): -2.113 0.338 -0.248 -0.430 1.074 0.512 RESID 123 (L): -2.472 0.480 0.223 -0.912 -1.491 0.561 RESID 124 (I): -3.424 0.575 1.755 -1.025 4.015 0.408 RESID 125 (T): -8.719 0.324 0.588 -2.174 2.281 -0.336 RESID 126 (C): -7.000 -0.167 -2.409 -4.291 15.612 -1.162 RESID 127 (D): -2.510 0.531 -0.678 -1.900 3.271 0.256 RESID 128 (D): 3.034 -0.441 0.244 1.492 -2.090 1.354 RESID 129 (Y): -0.033 -0.958 1.734 0.402 -3.720 -0.068 RESID 130 (N): 2.777 -0.497 -0.761 -0.358 -0.729 -0.488 RESID 131 (E): -1.734 -0.316 0.246 -0.074 -0.132 -0.226 RESID 132 (K): -1.641 0.048 0.893 -0.409 -0.307 0.080 RESID 133 (T): -3.680 -0.057 2.709 -1.036 -0.085 -0.573 RESID 134 (G): 0.382 ----- 1.527 1.387 ----- 0.684 RESID 135 (V): -5.341 0.581 0.988 1.121 0.086 -0.763 RESID 136 (W): 1.140 -1.073 1.142 2.003 -0.011 0.744 RESID 137 (E): -1.081 -0.126 -0.452 0.455 -0.266 -0.639 RESID 138 (K): 3.032 0.267 3.224 -0.819 0.564 -0.131 RESID 139 (R): -0.661 -0.033 -0.241 0.449 4.072 -0.362 RESID 140 (K): ----- 0.457 -0.169 -1.039 1.565 -0.424 RESID 141 (I): -8.272 0.806 -0.495 -1.839 1.253 -0.204 RESID 142 (F): -4.535 -0.237 1.625 1.148 -2.186 0.218 RESID 143 (V): -5.861 0.308 0.817 0.886 0.289 0.143 RESID 144 (A): 0.695 -0.079 -1.140 -0.187 0.936 1.540 RESID 145 (T): -2.063 -0.347 0.427 1.397 -1.136 0.009 RESID 146 (E): 0.828 0.238 0.327 -0.167 0.279 0.719 RESID 147 (V): -2.737 -0.093 0.272 1.486 -1.454 -0.467 DATA CS_STAT_INFO N RMS: 3.894 ppm Count: 133 Average Difference: 0.412 +/- 3.887 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 153 Average Difference: 0.027 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 135 Average Difference: -0.281 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 145 Average Difference: -0.136 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 2.229 ppm Count: 137 Average Difference: -0.214 +/- 2.227 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 132 Average Difference: -0.107 +/- 0.652 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.135 0.233 RESID 2 (Q): C 175.240 175.240 174.825 0.415 RESID 2 (Q): CA 55.688 55.688 57.242 -1.554 RESID 2 (Q): CB 29.642 29.642 27.148 2.494 RESID 3 (A): N 126.679 126.679 121.415 5.264 RESID 3 (A): HA 4.311 4.311 4.410 -0.099 RESID 3 (A): C 177.330 177.330 175.511 1.819 RESID 3 (A): CA 52.309 52.309 51.368 0.941 RESID 3 (A): CB 19.368 19.368 20.301 -0.933 RESID 3 (A): H 8.499 8.499 7.695 0.804 RESID 4 (K): N 122.322 122.322 121.043 1.279 RESID 4 (K): HA 4.563 4.563 4.323 0.240 RESID 4 (K): CA 54.090 54.090 54.986 -0.896 RESID 4 (K): CB 32.376 32.376 32.410 -0.034 RESID 4 (K): H 8.319 8.319 8.247 0.072 RESID 5 (P): HA 4.440 4.440 4.223 0.217 RESID 5 (P): C 175.750 175.750 176.186 -0.436 RESID 5 (P): CA 63.027 63.027 63.146 -0.119 RESID 5 (P): CB 32.097 32.097 32.069 0.028 RESID 6 (Q): N 118.538 118.538 120.998 -2.460 RESID 6 (Q): HA 4.575 4.575 4.660 -0.085 RESID 6 (Q): C 175.530 175.530 174.930 0.600 RESID 6 (Q): CA 54.046 54.046 54.071 -0.025 RESID 6 (Q): CB 32.079 32.079 33.272 -1.193 RESID 6 (Q): H 8.300 8.300 7.849 0.451 RESID 7 (I): N 125.023 125.023 122.014 3.009 RESID 7 (I): HA 4.251 4.251 4.330 -0.079 RESID 7 (I): CA 60.105 60.105 59.200 0.905 RESID 7 (I): CB 38.994 38.994 37.041 1.953 RESID 7 (I): H 8.583 8.583 8.627 -0.044 RESID 8 (P): HA 4.259 4.259 4.716 -0.457 RESID 8 (P): C 176.970 176.970 176.301 0.669 RESID 8 (P): CA 64.933 64.933 62.043 2.890 RESID 8 (P): CB 32.197 32.197 32.644 -0.447 RESID 9 (K): N 119.660 119.660 115.782 3.878 RESID 9 (K): HA 4.270 4.270 4.263 0.007 RESID 9 (K): C 177.250 177.250 175.526 1.724 RESID 9 (K): CA 56.435 56.435 56.360 0.075 RESID 9 (K): CB 32.530 32.530 32.680 -0.150 RESID 9 (K): H 8.225 8.225 8.269 -0.044 RESID 10 (D): N 118.815 118.815 120.811 -1.996 RESID 10 (D): HA 4.604 4.604 4.760 -0.156 RESID 10 (D): C 176.650 176.650 176.814 -0.164 RESID 10 (D): CA 53.190 53.190 53.004 0.186 RESID 10 (D): CB 41.349 41.349 43.386 -2.037 RESID 10 (D): H 7.431 7.431 8.053 -0.622 RESID 11 (K): N 124.165 124.165 120.338 3.827 RESID 11 (K): HA 3.907 3.907 4.529 -0.622 RESID 11 (K): C 175.770 175.770 176.638 -0.868 RESID 11 (K): CA 58.103 58.103 56.770 1.333 RESID 11 (K): CB 31.758 31.758 31.776 -0.018 RESID 11 (K): H 8.493 8.493 8.595 -0.102 RESID 12 (S): N 111.394 111.394 110.572 0.822 RESID 12 (S): HA 4.303 4.303 4.404 -0.101 RESID 12 (S): C 174.080 174.080 174.371 -0.291 RESID 12 (S): CA 58.527 58.527 57.407 1.120 RESID 12 (S): CB 64.762 64.762 63.461 1.301 RESID 12 (S): H 8.678 8.678 7.841 0.837 RESID 13 (K): N 124.407 124.407 123.082 1.325 RESID 13 (K): HA 4.517 4.517 4.613 -0.096 RESID 13 (K): C 174.050 174.050 174.950 -0.900 RESID 13 (K): CA 54.713 54.713 55.072 -0.359 RESID 13 (K): CB 33.820 33.820 34.270 -0.450 RESID 13 (K): H 7.620 7.620 7.519 0.101 RESID 14 (V): N 119.792 119.792 123.241 -3.449 RESID 14 (V): HA 2.900 2.900 4.091 -1.191 RESID 14 (V): C 176.720 176.720 175.789 0.931 RESID 14 (V): CA 63.991 63.991 61.487 2.504 RESID 14 (V): CB 32.697 32.697 30.925 1.772 RESID 14 (V): H 7.821 7.821 8.738 -0.917 RESID 15 (A): N 128.347 128.347 129.770 -1.423 RESID 15 (A): HA 4.401 4.401 4.423 -0.022 RESID 15 (A): C 176.960 176.960 176.659 0.301 RESID 15 (A): CA 52.340 52.340 53.340 -1.000 RESID 15 (A): CB 21.979 21.979 20.543 1.436 RESID 15 (A): H 9.307 9.307 7.863 1.444 RESID 16 (G): N 104.404 104.404 102.887 1.517 RESID 16 (G): C 170.170 170.170 171.671 -1.501 RESID 16 (G): CA 45.522 45.522 44.843 0.679 RESID 16 (G): H 7.405 7.405 7.315 0.090 RESID 17 (Y): N 117.528 117.528 120.772 -3.244 RESID 17 (Y): HA 5.285 5.285 4.822 0.463 RESID 17 (Y): C 174.370 174.370 174.220 0.150 RESID 17 (Y): CA 57.439 57.439 57.786 -0.347 RESID 17 (Y): CB 42.924 42.924 41.188 1.736 RESID 17 (Y): H 8.917 8.917 9.042 -0.125 RESID 18 (I): N 123.131 123.131 126.924 -3.793 RESID 18 (I): HA 5.575 5.575 5.298 0.277 RESID 18 (I): C 172.860 172.860 174.081 -1.221 RESID 18 (I): CA 57.480 57.480 59.226 -1.746 RESID 18 (I): CB 42.581 42.581 40.613 1.968 RESID 18 (I): H 9.468 9.468 8.800 0.668 RESID 19 (E): N 126.401 126.401 129.624 -3.223 RESID 19 (E): HA 5.481 5.481 5.347 0.134 RESID 19 (E): C 175.910 175.910 175.341 0.569 RESID 19 (E): CA 54.340 54.340 54.782 -0.442 RESID 19 (E): CB 33.870 33.870 33.135 0.735 RESID 19 (E): H 9.336 9.336 9.344 -0.008 RESID 20 (I): N 121.571 121.571 124.955 -3.384 RESID 20 (I): HA 4.995 4.995 4.907 0.088 RESID 20 (I): CA 58.423 58.423 58.236 0.187 RESID 20 (I): CB 39.658 39.658 39.411 0.247 RESID 20 (I): H 8.791 8.791 9.137 -0.346 RESID 21 (P): HA 4.597 4.597 4.288 0.309 RESID 21 (P): C 180.260 180.260 178.276 1.984 RESID 21 (P): CA 66.040 66.040 65.698 0.342 RESID 21 (P): CB 32.103 32.103 31.876 0.227 RESID 22 (D): N 118.233 118.233 117.378 0.855 RESID 22 (D): HA 4.430 4.430 4.484 -0.054 RESID 22 (D): C 175.920 175.920 176.170 -0.250 RESID 22 (D): CA 56.904 56.904 56.452 0.452 RESID 22 (D): CB 40.129 40.129 40.240 -0.111 RESID 22 (D): H 9.847 9.847 8.918 0.929 RESID 23 (A): N 117.465 117.465 119.195 -1.730 RESID 23 (A): HA 4.514 4.514 4.338 0.176 RESID 23 (A): C 175.850 175.850 176.145 -0.295 RESID 23 (A): CA 50.045 50.045 50.531 -0.485 RESID 23 (A): CB 21.971 21.971 20.046 1.925 RESID 23 (A): H 7.499 7.499 7.359 0.140 RESID 24 (D): N 119.319 119.319 117.668 1.651 RESID 24 (D): HA 4.317 4.317 4.222 0.095 RESID 24 (D): C 174.610 174.610 175.164 -0.554 RESID 24 (D): CA 55.609 55.609 55.226 0.383 RESID 24 (D): CB 39.919 39.919 39.804 0.115 RESID 24 (D): H 8.103 8.103 7.749 0.354 RESID 25 (I): N 116.375 116.375 119.358 -2.983 RESID 25 (I): HA 4.414 4.414 4.134 0.280 RESID 25 (I): C 176.540 176.540 174.732 1.808 RESID 25 (I): CA 60.980 60.980 61.201 -0.221 RESID 25 (I): CB 40.753 40.753 39.119 1.634 RESID 25 (I): H 7.081 7.081 8.118 -1.037 RESID 26 (K): N 133.878 133.878 128.961 4.917 RESID 26 (K): HA 5.072 5.072 4.806 0.266 RESID 26 (K): C 175.010 175.010 175.029 -0.019 RESID 26 (K): CA 56.936 56.936 55.800 1.136 RESID 26 (K): CB 33.730 33.730 33.443 0.287 RESID 26 (K): H 9.440 9.440 8.835 0.605 RESID 27 (E): N 123.836 123.836 123.118 0.718 RESID 27 (E): HA 5.242 5.242 5.032 0.210 RESID 27 (E): CA 52.440 52.440 52.808 -0.368 RESID 27 (E): CB 34.397 34.397 33.271 1.126 RESID 27 (E): H 8.941 8.941 8.446 0.495 RESID 28 (P): HA 4.269 4.269 4.083 0.186 RESID 28 (P): C 174.590 174.590 175.367 -0.777 RESID 28 (P): CA 61.601 61.601 62.368 -0.767 RESID 28 (P): CB 32.693 32.693 32.102 0.591 RESID 29 (V): N 120.301 120.301 120.323 -0.022 RESID 29 (V): HA 4.224 4.224 4.077 0.147 RESID 29 (V): C 174.930 174.930 174.806 0.124 RESID 29 (V): CA 60.019 60.019 60.629 -0.610 RESID 29 (V): CB 33.542 33.542 31.616 1.926 RESID 29 (V): H 8.235 8.235 8.457 -0.222 RESID 30 (Y): N 127.543 127.543 126.717 0.826 RESID 30 (Y): HA 4.657 4.657 5.547 -0.890 RESID 30 (Y): CA 57.678 57.678 55.487 2.191 RESID 30 (Y): CB 38.442 38.442 39.695 -1.253 RESID 30 (Y): H 9.292 9.292 9.157 0.135 RESID 31 (P): HA 4.501 4.501 5.037 -0.536 RESID 31 (P): C 174.470 174.470 176.588 -2.118 RESID 31 (P): CA 63.901 63.901 62.002 1.899 RESID 31 (P): CB 33.651 33.651 34.183 -0.532 RESID 32 (G): N 106.993 106.993 104.479 2.514 RESID 32 (G): C 172.720 172.720 171.904 0.816 RESID 32 (G): CA 44.575 44.575 44.332 0.243 RESID 32 (G): H 8.701 8.701 8.294 0.407 RESID 33 (P): HA 4.037 4.037 4.452 -0.415 RESID 33 (P): C 176.030 176.030 176.247 -0.217 RESID 33 (P): CA 61.581 61.581 62.612 -1.031 RESID 33 (P): CB 35.019 35.019 32.423 2.596 RESID 34 (A): N 123.690 123.690 127.076 -3.386 RESID 34 (A): HA 4.280 4.280 4.982 -0.702 RESID 34 (A): C 176.520 176.520 177.474 -0.954 RESID 34 (A): CA 51.693 51.693 52.054 -0.361 RESID 34 (A): CB 17.899 17.899 18.785 -0.886 RESID 34 (A): H 7.422 7.422 8.708 -1.286 RESID 35 (T): N 113.816 113.816 114.860 -1.044 RESID 35 (T): HA 4.673 4.673 4.830 -0.157 RESID 35 (T): CA 59.592 59.592 58.291 1.301 RESID 35 (T): CB 68.387 68.387 69.789 -1.402 RESID 35 (T): H 7.732 7.732 8.028 -0.296 RESID 36 (P): HA 4.219 4.219 4.340 -0.121 RESID 36 (P): C 178.690 178.690 178.471 0.219 RESID 36 (P): CA 66.303 66.303 65.351 0.952 RESID 36 (P): CB 31.644 31.644 31.987 -0.343 RESID 37 (E): N 114.969 114.969 117.556 -2.587 RESID 37 (E): HA 3.994 3.994 4.124 -0.130 RESID 37 (E): C 178.900 178.900 178.297 0.603 RESID 37 (E): CA 59.839 59.839 58.706 1.133 RESID 37 (E): CB 29.269 29.269 29.170 0.099 RESID 37 (E): H 8.375 8.375 8.679 -0.304 RESID 38 (Q): N 122.421 122.421 119.967 2.454 RESID 38 (Q): HA 4.414 4.414 4.042 0.372 RESID 38 (Q): C 178.920 178.920 178.643 0.277 RESID 38 (Q): CA 57.879 57.879 58.599 -0.719 RESID 38 (Q): CB 29.175 29.175 28.712 0.463 RESID 38 (Q): H 7.766 7.766 7.457 0.309 RESID 39 (L): N 117.740 117.740 118.589 -0.849 RESID 39 (L): HA 4.669 4.669 4.228 0.441 RESID 39 (L): C 178.720 178.720 178.299 0.421 RESID 39 (L): CA 56.031 56.031 56.694 -0.663 RESID 39 (L): CB 41.341 41.341 41.661 -0.320 RESID 39 (L): H 8.370 8.370 8.003 0.367 RESID 40 (N): N 115.479 115.479 115.146 0.333 RESID 40 (N): HA 4.626 4.626 4.486 0.140 RESID 40 (N): C 177.680 177.680 176.689 0.991 RESID 40 (N): CA 54.958 54.958 55.045 -0.087 RESID 40 (N): CB 38.560 38.560 38.481 0.079 RESID 40 (N): H 7.433 7.433 7.585 -0.152 RESID 41 (R): N 121.156 121.156 117.470 3.686 RESID 41 (R): HA 3.960 3.960 4.212 -0.252 RESID 41 (R): C 176.820 176.820 176.413 0.407 RESID 41 (R): CA 58.090 58.090 56.866 1.224 RESID 41 (R): CB 29.361 29.361 30.986 -1.625 RESID 41 (R): H 7.729 7.729 7.713 0.016 RESID 42 (G): N 105.805 105.805 104.353 1.452 RESID 42 (G): C 171.230 171.230 173.181 -1.951 RESID 42 (G): CA 46.084 46.084 44.830 1.254 RESID 42 (G): H 7.796 7.796 7.411 0.385 RESID 43 (V): N 117.074 117.074 123.732 -6.658 RESID 43 (V): HA 3.742 3.742 3.902 -0.160 RESID 43 (V): C 175.310 175.310 175.166 0.144 RESID 43 (V): CA 63.294 63.294 62.789 0.505 RESID 43 (V): CB 29.968 29.968 30.882 -0.914 RESID 43 (V): H 8.417 8.417 8.295 0.122 RESID 44 (S): N 117.433 117.433 122.250 -4.817 RESID 44 (S): HA 5.469 5.469 5.466 0.003 RESID 44 (S): C 173.830 173.830 173.564 0.266 RESID 44 (S): CA 57.576 57.576 56.505 1.071 RESID 44 (S): CB 68.363 68.363 66.993 1.370 RESID 44 (S): H 8.076 8.076 8.134 -0.058 RESID 45 (F): N 120.559 120.559 122.210 -1.651 RESID 45 (F): HA 4.844 4.844 4.738 0.106 RESID 45 (F): C 175.380 175.380 176.427 -1.047 RESID 45 (F): CA 59.256 59.256 58.077 1.179 RESID 45 (F): CB 38.173 38.173 39.403 -1.230 RESID 45 (F): H 7.763 7.763 8.472 -0.709 RESID 46 (A): N 120.994 120.994 124.697 -3.703 RESID 46 (A): HA 3.851 3.851 4.296 -0.445 RESID 46 (A): C 179.960 179.960 176.934 3.026 RESID 46 (A): CA 55.518 55.518 53.402 2.116 RESID 46 (A): CB 18.536 18.536 19.978 -1.442 RESID 46 (A): H 7.802 7.802 8.417 -0.615 RESID 47 (E): N 115.261 115.261 115.878 -0.617 RESID 47 (E): HA 4.641 4.641 4.503 0.138 RESID 47 (E): C 176.610 176.610 175.554 1.056 RESID 47 (E): CA 54.572 54.572 55.088 -0.516 RESID 47 (E): CB 33.717 33.717 32.520 1.197 RESID 47 (E): H 9.045 9.045 7.726 1.319 RESID 48 (E): N 122.843 122.843 122.203 0.640 RESID 48 (E): HA 3.605 3.605 4.049 -0.444 RESID 48 (E): C 176.260 176.260 176.693 -0.433 RESID 48 (E): CA 58.659 58.659 58.033 0.626 RESID 48 (E): CB 30.345 30.345 29.932 0.413 RESID 48 (E): H 9.220 9.220 8.760 0.460 RESID 49 (N): N 114.278 114.278 115.533 -1.255 RESID 49 (N): HA 4.813 4.813 4.388 0.425 RESID 49 (N): C 174.530 174.530 175.157 -0.627 RESID 49 (N): CA 52.322 52.322 54.237 -1.915 RESID 49 (N): CB 37.179 37.179 38.186 -1.007 RESID 49 (N): H 8.288 8.288 8.518 -0.230 RESID 50 (E): N 120.295 120.295 115.520 4.775 RESID 50 (E): HA 4.248 4.248 3.851 0.397 RESID 50 (E): C 173.650 173.650 175.289 -1.639 RESID 50 (E): CA 55.656 55.656 58.816 -3.160 RESID 50 (E): CB 29.497 29.497 28.860 0.637 RESID 50 (E): H 6.604 6.604 8.661 -2.057 RESID 51 (S): N 120.204 120.204 115.552 4.652 RESID 51 (S): HA 4.711 4.711 4.702 0.009 RESID 51 (S): C 174.920 174.920 175.048 -0.128 RESID 51 (S): CA 55.810 55.810 57.328 -1.518 RESID 51 (S): CB 65.607 65.607 64.669 0.938 RESID 51 (S): H 9.595 9.595 8.329 1.266 RESID 52 (L): N 123.411 123.411 122.076 1.335 RESID 52 (L): HA 4.295 4.295 4.337 -0.042 RESID 52 (L): C 177.180 177.180 176.575 0.605 RESID 52 (L): CA 55.921 55.921 55.450 0.471 RESID 52 (L): CB 40.169 40.169 41.788 -1.619 RESID 52 (L): H 8.778 8.778 8.730 0.048 RESID 53 (D): N 118.958 118.958 117.313 1.645 RESID 53 (D): HA 4.867 4.867 4.819 0.048 RESID 53 (D): C 176.010 176.010 175.761 0.249 RESID 53 (D): CA 54.281 54.281 52.677 1.604 RESID 53 (D): CB 41.950 41.950 41.423 0.527 RESID 53 (D): H 8.261 8.261 7.989 0.272 RESID 54 (D): N 122.643 122.643 119.953 2.690 RESID 54 (D): HA 4.392 4.392 4.685 -0.293 RESID 54 (D): C 176.670 176.670 177.514 -0.844 RESID 54 (D): CA 55.256 55.256 53.783 1.473 RESID 54 (D): CB 40.519 40.519 42.389 -1.869 RESID 54 (D): H 7.326 7.326 7.479 -0.153 RESID 55 (Q): N 119.949 119.949 117.799 2.150 RESID 55 (Q): HA 3.992 3.992 4.113 -0.121 RESID 55 (Q): C 175.280 175.280 176.183 -0.903 RESID 55 (Q): CA 59.550 59.550 59.037 0.513 RESID 55 (Q): CB 26.428 26.428 29.310 -2.882 RESID 56 (N): N 115.264 115.264 116.619 -1.355 RESID 56 (N): HA 5.094 5.094 5.600 -0.506 RESID 56 (N): C 175.060 175.060 174.731 0.329 RESID 56 (N): CA 51.118 51.118 52.570 -1.452 RESID 56 (N): CB 38.460 38.460 40.224 -1.764 RESID 56 (N): H 9.272 9.272 7.905 1.367 RESID 57 (I): N 132.871 132.871 126.626 6.245 RESID 57 (I): HA 4.276 4.276 4.565 -0.289 RESID 57 (I): C 174.360 174.360 175.083 -0.723 RESID 57 (I): CA 61.017 61.017 60.150 0.867 RESID 57 (I): CB 38.941 38.941 41.678 -2.737 RESID 57 (I): H 8.140 8.140 7.728 0.412 RESID 58 (S): N 123.550 123.550 122.550 1.000 RESID 58 (S): HA 5.809 5.809 4.948 0.861 RESID 58 (S): C 174.820 174.820 174.289 0.531 RESID 58 (S): CA 57.523 57.523 57.235 0.288 RESID 58 (S): CB 64.172 64.172 62.902 1.270 RESID 58 (S): H 8.370 8.370 8.740 -0.370 RESID 59 (I): N 127.136 127.136 126.025 1.111 RESID 59 (I): HA 4.257 4.257 4.475 -0.218 RESID 59 (I): C 172.420 172.420 174.460 -2.040 RESID 59 (I): CA 61.282 61.282 60.339 0.943 RESID 59 (I): CB 42.311 42.311 39.604 2.707 RESID 59 (I): H 9.283 9.283 8.640 0.643 RESID 60 (A): N 129.776 129.776 128.888 0.888 RESID 60 (A): HA 5.626 5.626 5.119 0.507 RESID 60 (A): C 174.470 174.470 175.763 -1.293 RESID 60 (A): CA 49.721 49.721 49.803 -0.082 RESID 60 (A): CB 22.858 22.858 22.019 0.839 RESID 60 (A): H 9.194 9.194 9.079 0.115 RESID 61 (G): N 102.548 102.548 109.804 -7.256 RESID 61 (G): C 171.770 171.770 172.852 -1.082 RESID 61 (G): CA 44.378 44.378 45.044 -0.666 RESID 61 (G): H 7.993 7.993 8.773 -0.780 RESID 62 (H): N 119.886 119.886 123.576 -3.690 RESID 62 (H): HA 4.648 4.648 5.078 -0.430 RESID 62 (H): C 175.030 175.030 174.171 0.859 RESID 62 (H): CA 56.512 56.512 55.529 0.983 RESID 62 (H): CB 32.223 32.223 31.845 0.378 RESID 62 (H): H 9.169 9.169 8.661 0.508 RESID 63 (T): N 125.520 125.520 115.970 9.550 RESID 63 (T): HA 4.789 4.789 4.328 0.461 RESID 63 (T): C 172.790 172.790 173.313 -0.523 RESID 63 (T): CA 58.820 58.820 61.145 -2.325 RESID 63 (T): CB 68.221 68.221 67.823 0.398 RESID 64 (F): N 125.400 125.400 128.137 -2.737 RESID 64 (F): HA 5.107 5.107 4.638 0.469 RESID 64 (F): C 175.960 175.960 174.808 1.152 RESID 64 (F): CA 55.653 55.653 56.802 -1.149 RESID 64 (F): CB 42.154 42.154 38.411 3.743 RESID 64 (F): H 8.787 8.787 7.667 1.120 RESID 65 (I): N 121.692 121.692 121.308 0.384 RESID 65 (I): HA 3.997 3.997 3.822 0.175 RESID 65 (I): C 176.130 176.130 175.775 0.355 RESID 65 (I): CA 63.293 63.293 60.676 2.617 RESID 65 (I): CB 38.464 38.464 38.957 -0.493 RESID 65 (I): H 8.731 8.731 7.242 1.489 RESID 66 (D): N 117.254 117.254 119.885 -2.631 RESID 66 (D): HA 4.610 4.610 4.445 0.165 RESID 66 (D): C 175.730 175.730 176.246 -0.516 RESID 66 (D): CA 54.001 54.001 56.039 -2.038 RESID 66 (D): CB 40.467 40.467 40.836 -0.369 RESID 66 (D): H 8.432 8.432 8.370 0.062 RESID 67 (R): N 119.705 119.705 118.657 1.048 RESID 67 (R): HA 4.862 4.862 4.770 0.092 RESID 67 (R): C 172.710 172.710 174.554 -1.844 RESID 67 (R): CA 53.460 53.460 52.793 0.667 RESID 67 (R): CB 32.134 32.134 29.556 2.578 RESID 67 (R): H 7.789 7.789 8.203 -0.414 RESID 68 (P): HA 4.332 4.332 4.386 -0.054 RESID 68 (P): C 176.880 176.880 177.172 -0.292 RESID 68 (P): CA 64.468 64.468 64.336 0.132 RESID 68 (P): CB 32.411 32.411 32.329 0.082 RESID 69 (N): N 113.699 113.699 116.217 -2.518 RESID 69 (N): HA 4.872 4.872 4.608 0.264 RESID 69 (N): C 174.510 174.510 174.688 -0.178 RESID 69 (N): CA 53.187 53.187 54.509 -1.322 RESID 69 (N): CB 38.728 38.728 37.173 1.554 RESID 69 (N): H 8.485 8.485 8.912 -0.427 RESID 70 (Y): N 120.850 120.850 117.050 3.800 RESID 70 (Y): HA 4.673 4.673 4.584 0.089 RESID 70 (Y): C 175.380 175.380 175.414 -0.034 RESID 70 (Y): CA 57.518 57.518 59.083 -1.565 RESID 70 (Y): CB 40.697 40.697 40.206 0.491 RESID 70 (Y): H 7.906 7.906 8.023 -0.117 RESID 71 (Q): N 127.817 127.817 118.897 8.920 RESID 71 (Q): HA 3.020 3.020 4.523 -1.503 RESID 71 (Q): C 175.450 175.450 176.137 -0.687 RESID 71 (Q): CA 59.286 59.286 56.166 3.120 RESID 71 (Q): CB 25.185 25.185 30.719 -5.534 RESID 71 (Q): H 9.200 9.200 7.693 1.507 RESID 72 (F): N 121.430 121.430 119.430 2.000 RESID 72 (F): HA 5.064 5.064 4.650 0.414 RESID 72 (F): C 176.550 176.550 174.048 2.502 RESID 72 (F): CA 52.341 52.341 57.615 -5.274 RESID 72 (F): CB 37.731 37.731 39.032 -1.301 RESID 72 (F): H 8.378 8.378 8.546 -0.168 RESID 73 (T): N 121.742 121.742 113.004 8.738 RESID 73 (T): HA 4.176 4.176 4.417 -0.241 RESID 73 (T): C 175.710 175.710 174.715 0.995 RESID 73 (T): CA 68.104 68.104 63.640 4.464 RESID 73 (T): CB 69.543 69.543 70.984 -1.442 RESID 73 (T): H 8.853 8.853 7.818 1.035 RESID 74 (N): N 117.260 117.260 121.816 -4.556 RESID 74 (N): HA 5.081 5.081 4.679 0.402 RESID 74 (N): C 176.690 176.690 176.911 -0.221 RESID 74 (N): CA 52.326 52.326 53.040 -0.714 RESID 74 (N): CB 39.614 39.614 37.887 1.727 RESID 74 (N): H 9.807 9.807 8.465 1.342 RESID 75 (L): N 122.386 122.386 121.110 1.276 RESID 75 (L): HA 3.455 3.455 3.880 -0.425 RESID 75 (L): C 176.090 176.090 177.440 -1.350 RESID 75 (L): CA 57.548 57.548 56.455 1.093 RESID 75 (L): CB 41.058 41.058 41.272 -0.214 RESID 75 (L): H 7.781 7.781 7.967 -0.186 RESID 76 (K): N 112.361 112.361 118.924 -6.563 RESID 76 (K): HA 4.299 4.299 4.140 0.159 RESID 76 (K): C 175.780 175.780 177.479 -1.699 RESID 76 (K): CA 57.627 57.627 58.656 -1.029 RESID 76 (K): CB 31.550 31.550 31.906 -0.356 RESID 76 (K): H 7.503 7.503 7.456 0.047 RESID 77 (A): N 123.518 123.518 121.423 2.095 RESID 77 (A): HA 4.260 4.260 4.306 -0.046 RESID 77 (A): C 178.480 178.480 177.413 1.067 RESID 77 (A): CA 53.030 53.030 52.855 0.175 RESID 77 (A): CB 19.412 19.412 19.041 0.371 RESID 77 (A): H 7.872 7.872 7.707 0.165 RESID 78 (A): N 120.458 120.458 119.629 0.829 RESID 78 (A): HA 4.088 4.088 4.197 -0.109 RESID 78 (A): C 174.780 174.780 176.559 -1.779 RESID 78 (A): CA 51.953 51.953 51.892 0.061 RESID 78 (A): CB 19.194 19.194 20.103 -0.909 RESID 78 (A): H 8.077 8.077 7.387 0.690 RESID 79 (K): N 116.811 116.811 115.894 0.917 RESID 79 (K): HA 4.577 4.577 4.621 -0.044 RESID 79 (K): C 176.560 176.560 176.533 0.027 RESID 79 (K): CA 54.039 54.039 55.539 -1.500 RESID 79 (K): CB 35.860 35.860 33.881 1.979 RESID 79 (K): H 8.397 8.397 7.599 0.798 RESID 80 (K): N 120.563 120.563 119.068 1.495 RESID 80 (K): HA 3.604 3.604 4.463 -0.859 RESID 80 (K): C 177.710 177.710 176.896 0.814 RESID 80 (K): CA 59.783 59.783 57.780 2.003 RESID 80 (K): CB 31.520 31.520 32.208 -0.688 RESID 80 (K): H 8.574 8.574 8.638 -0.064 RESID 81 (G): N 114.630 114.630 105.447 9.183 RESID 81 (G): C 174.530 174.530 173.404 1.126 RESID 81 (G): CA 45.080 45.080 44.198 0.882 RESID 81 (G): H 9.240 9.240 7.924 1.316 RESID 82 (S): N 119.022 119.022 116.774 2.248 RESID 82 (S): HA 4.285 4.285 4.710 -0.425 RESID 82 (S): C 173.990 173.990 174.553 -0.563 RESID 82 (S): CA 61.863 61.863 56.809 5.054 RESID 82 (S): CB 63.409 63.409 63.615 -0.206 RESID 82 (S): H 8.610 8.610 7.625 0.985 RESID 83 (M): N 122.063 122.063 128.423 -6.360 RESID 83 (M): HA 5.123 5.123 4.424 0.699 RESID 83 (M): C 176.200 176.200 175.070 1.130 RESID 83 (M): CA 53.772 53.772 55.205 -1.433 RESID 83 (M): CB 32.105 32.105 32.147 -0.042 RESID 83 (M): H 8.486 8.486 8.232 0.254 RESID 84 (V): N 121.268 121.268 128.356 -7.088 RESID 84 (V): HA 4.438 4.438 4.143 0.295 RESID 84 (V): C 173.730 173.730 175.101 -1.371 RESID 84 (V): CA 60.769 60.769 62.090 -1.321 RESID 84 (V): CB 35.552 35.552 32.085 3.467 RESID 84 (V): H 8.784 8.784 9.085 -0.301 RESID 85 (Y): N 123.674 123.674 127.899 -4.225 RESID 85 (Y): HA 5.688 5.688 5.268 0.420 RESID 85 (Y): C 174.790 174.790 175.033 -0.243 RESID 85 (Y): CA 55.812 55.812 56.797 -0.985 RESID 85 (Y): CB 40.740 40.740 39.932 0.808 RESID 85 (Y): H 9.296 9.296 9.465 -0.169 RESID 86 (F): N 125.339 125.339 126.259 -0.920 RESID 86 (F): HA 5.997 5.997 5.349 0.648 RESID 86 (F): C 173.530 173.530 174.143 -0.613 RESID 86 (F): CA 53.702 53.702 55.541 -1.839 RESID 86 (F): CB 42.873 42.873 41.346 1.527 RESID 86 (F): H 9.665 9.665 9.711 -0.046 RESID 87 (K): N 130.196 130.196 129.115 1.081 RESID 87 (K): HA 5.163 5.163 5.097 0.066 RESID 87 (K): C 175.040 175.040 175.917 -0.877 RESID 87 (K): CA 55.362 55.362 54.865 0.497 RESID 87 (K): CB 34.381 34.381 33.578 0.803 RESID 87 (K): H 9.434 9.434 9.235 0.199 RESID 88 (V): N 121.182 121.182 122.477 -1.295 RESID 88 (V): HA 4.374 4.374 4.300 0.074 RESID 88 (V): C 175.770 175.770 176.507 -0.737 RESID 88 (V): CA 59.360 59.360 60.141 -0.781 RESID 88 (V): CB 33.952 33.952 29.440 4.512 RESID 88 (V): H 8.072 8.072 8.628 -0.556 RESID 89 (G): N 115.699 115.699 118.064 -2.365 RESID 89 (G): C 175.140 175.140 173.902 1.238 RESID 89 (G): CA 47.237 47.237 46.769 0.468 RESID 89 (G): H 9.071 9.071 8.277 0.794 RESID 90 (N): N 124.843 124.843 122.068 2.775 RESID 90 (N): HA 4.790 4.790 4.754 0.036 RESID 90 (N): C 174.960 174.960 174.363 0.597 RESID 90 (N): CA 53.126 53.126 53.438 -0.312 RESID 90 (N): CB 38.672 38.672 40.808 -2.136 RESID 90 (N): H 9.015 9.015 8.405 0.610 RESID 91 (E): N 121.207 121.207 121.578 -0.371 RESID 91 (E): HA 4.614 4.614 4.395 0.219 RESID 91 (E): C 175.740 175.740 174.957 0.783 RESID 91 (E): CA 55.763 55.763 56.713 -0.950 RESID 91 (E): CB 32.505 32.505 31.019 1.486 RESID 91 (E): H 8.459 8.459 7.461 0.998 RESID 92 (T): N 120.456 120.456 119.289 1.167 RESID 92 (T): HA 4.662 4.662 5.090 -0.428 RESID 92 (T): C 174.150 174.150 174.238 -0.088 RESID 92 (T): CA 62.719 62.719 61.037 1.682 RESID 92 (T): CB 69.590 69.590 70.597 -1.007 RESID 92 (T): H 8.755 8.755 8.455 0.300 RESID 93 (R): N 129.018 129.018 126.304 2.714 RESID 93 (R): HA 4.512 4.512 4.622 -0.110 RESID 93 (R): C 174.530 174.530 174.933 -0.403 RESID 93 (R): CA 56.040 56.040 53.843 2.197 RESID 93 (R): CB 32.703 32.703 32.382 0.321 RESID 93 (R): H 9.333 9.333 9.055 0.278 RESID 94 (K): N 122.361 122.361 122.578 -0.217 RESID 94 (K): HA 5.116 5.116 5.222 -0.106 RESID 94 (K): C 174.680 174.680 175.413 -0.733 RESID 94 (K): CA 55.194 55.194 55.221 -0.027 RESID 94 (K): CB 35.582 35.582 34.383 1.200 RESID 94 (K): H 8.415 8.415 8.459 -0.044 RESID 95 (Y): N 119.716 119.716 121.646 -1.930 RESID 95 (Y): HA 5.068 5.068 5.325 -0.257 RESID 95 (Y): C 173.340 173.340 174.754 -1.414 RESID 95 (Y): CA 55.226 55.226 56.286 -1.060 RESID 95 (Y): CB 43.500 43.500 43.120 0.380 RESID 95 (Y): H 9.063 9.063 9.140 -0.077 RESID 96 (K): N 119.676 119.676 119.254 0.422 RESID 96 (K): HA 5.110 5.110 5.160 -0.050 RESID 96 (K): C 176.800 176.800 176.355 0.445 RESID 96 (K): CA 54.248 54.248 53.908 0.340 RESID 96 (K): CB 36.440 36.440 36.794 -0.354 RESID 96 (K): H 8.997 8.997 8.733 0.264 RESID 97 (M): N 125.305 125.305 123.330 1.975 RESID 97 (M): HA 4.566 4.566 4.864 -0.298 RESID 97 (M): C 176.090 176.090 177.226 -1.136 RESID 97 (M): CA 57.123 57.123 53.017 4.106 RESID 97 (M): CB 32.490 32.490 29.369 3.121 RESID 97 (M): H 9.234 9.234 9.223 0.011 RESID 98 (T): N 120.886 120.886 114.879 6.007 RESID 98 (T): HA 4.569 4.569 4.262 0.307 RESID 98 (T): C 173.850 173.850 174.913 -1.063 RESID 98 (T): CA 62.730 62.730 63.445 -0.715 RESID 98 (T): CB 70.844 70.844 69.193 1.651 RESID 98 (T): H 10.168 10.168 8.781 1.387 RESID 99 (S): N 115.211 115.211 115.836 -0.625 RESID 99 (S): HA 4.632 4.632 4.752 -0.120 RESID 99 (S): CA 58.227 58.227 57.925 0.302 RESID 99 (S): CB 64.728 64.728 65.917 -1.189 RESID 99 (S): H 7.853 7.853 7.742 0.111 RESID 100 (I): N 125.517 125.517 123.966 1.551 RESID 100 (I): HA 4.702 4.702 4.655 0.047 RESID 100 (I): C 175.820 175.820 175.006 0.814 RESID 100 (I): CA 61.004 61.004 60.772 0.232 RESID 100 (I): CB 41.608 41.608 39.455 2.153 RESID 100 (I): H 8.117 8.117 8.541 -0.424 RESID 101 (R): N 124.429 124.429 126.592 -2.163 RESID 101 (R): HA 4.708 4.708 4.637 0.071 RESID 101 (R): C 173.570 173.570 174.697 -1.127 RESID 101 (R): CA 54.861 54.861 54.301 0.560 RESID 101 (R): CB 33.844 33.844 32.942 0.902 RESID 101 (R): H 8.805 8.805 7.811 0.994 RESID 102 (D): N 121.743 121.743 123.903 -2.160 RESID 102 (D): HA 5.265 5.265 4.714 0.551 RESID 102 (D): C 175.910 175.910 175.688 0.222 RESID 102 (D): CA 54.192 54.192 53.990 0.202 RESID 102 (D): CB 42.057 42.057 40.388 1.669 RESID 102 (D): H 8.393 8.393 8.476 -0.083 RESID 103 (V): N 123.458 123.458 118.157 5.301 RESID 103 (V): HA 4.753 4.753 4.415 0.338 RESID 103 (V): CA 60.180 60.180 61.284 -1.104 RESID 103 (V): CB 34.781 34.781 33.247 1.534 RESID 103 (V): H 9.200 9.200 7.534 1.666 RESID 105 (P): HA 4.388 4.388 4.749 -0.361 RESID 105 (P): CA 63.347 63.347 62.305 1.042 RESID 105 (P): CB 32.699 32.699 30.457 2.242 RESID 106 (T): N 100.190 100.190 116.158 -15.968 RESID 106 (T): HA 4.258 4.258 4.078 0.180 RESID 106 (T): C 175.040 175.040 174.814 0.226 RESID 106 (T): CA 60.672 60.672 65.147 -4.475 RESID 106 (T): CB 68.779 68.779 69.263 -0.484 RESID 106 (T): H 6.681 6.681 8.090 -1.409 RESID 107 (D): N 126.302 126.302 115.586 10.716 RESID 107 (D): HA 4.960 4.960 4.658 0.302 RESID 107 (D): C 176.660 176.660 175.441 1.219 RESID 107 (D): CA 55.029 55.029 53.916 1.113 RESID 107 (D): CB 39.480 39.480 41.981 -2.501 RESID 107 (D): H 7.671 7.671 7.636 0.035 RESID 108 (V): N 116.378 116.378 114.190 2.188 RESID 108 (V): HA 3.949 3.949 4.186 -0.237 RESID 108 (V): C 177.490 177.490 177.071 0.419 RESID 108 (V): CA 63.284 63.284 63.859 -0.575 RESID 108 (V): CB 31.781 31.781 32.227 -0.446 RESID 108 (V): H 8.066 8.066 8.204 -0.138 RESID 109 (E): HA 4.260 4.260 4.153 0.107 RESID 109 (E): C 176.140 176.140 177.648 -1.508 RESID 109 (E): CA 58.060 58.060 58.575 -0.515 RESID 109 (E): CB 28.643 28.643 29.607 -0.964 RESID 109 (E): H 9.121 9.121 8.358 0.763 RESID 110 (V): N 116.420 116.420 112.497 3.923 RESID 110 (V): HA 3.893 3.893 4.024 -0.131 RESID 110 (V): C 176.870 176.870 175.718 1.152 RESID 110 (V): CA 63.867 63.867 62.753 1.114 RESID 110 (V): CB 31.664 31.664 31.564 0.100 RESID 110 (V): H 7.585 7.585 7.684 -0.099 RESID 111 (L): N 119.022 119.022 121.873 -2.851 RESID 111 (L): HA 4.206 4.206 4.226 -0.020 RESID 111 (L): C 178.110 178.110 177.387 0.723 RESID 111 (L): CA 54.651 54.651 55.370 -0.719 RESID 111 (L): CB 41.509 41.509 41.637 -0.128 RESID 112 (D): N 120.959 120.959 120.507 0.452 RESID 112 (D): HA 4.562 4.562 4.650 -0.088 RESID 112 (D): C 177.040 177.040 175.641 1.399 RESID 112 (D): CA 55.007 55.007 53.666 1.341 RESID 112 (D): CB 41.168 41.168 42.259 -1.091 RESID 112 (D): H 7.628 7.628 8.235 -0.607 RESID 113 (E): N 120.673 120.673 118.380 2.293 RESID 113 (E): HA 4.638 4.638 4.406 0.232 RESID 113 (E): C 177.250 177.250 175.332 1.918 RESID 113 (E): CA 55.922 55.922 56.162 -0.240 RESID 113 (E): CB 31.638 31.638 30.173 1.465 RESID 113 (E): H 8.703 8.703 8.403 0.299 RESID 114 (Q): N 124.108 124.108 119.925 4.183 RESID 114 (Q): HA 4.357 4.357 4.303 0.054 RESID 114 (Q): C 175.220 175.220 176.821 -1.601 RESID 114 (Q): CA 53.657 53.657 56.303 -2.646 RESID 114 (Q): CB 28.340 28.340 28.761 -0.421 RESID 114 (Q): H 8.516 8.516 8.006 0.510 RESID 115 (K): N 122.057 122.057 123.981 -1.924 RESID 115 (K): HA 4.021 4.021 4.318 -0.297 RESID 115 (K): CA 57.685 57.685 56.267 1.418 RESID 115 (K): CB 32.359 32.359 32.827 -0.468 RESID 115 (K): H 8.228 8.228 8.632 -0.404 RESID 116 (G): N 111.583 111.583 108.990 2.593 RESID 116 (G): C 174.220 174.220 174.117 0.103 RESID 116 (G): CA 45.392 45.392 45.042 0.350 RESID 116 (G): H 8.739 8.739 7.727 1.012 RESID 117 (K): N 119.104 119.104 123.575 -4.471 RESID 117 (K): HA 4.483 4.483 4.793 -0.310 RESID 117 (K): C 176.280 176.280 177.441 -1.161 RESID 117 (K): CA 55.070 55.070 54.699 0.371 RESID 117 (K): CB 33.843 33.843 33.629 0.214 RESID 117 (K): H 7.562 7.562 9.035 -1.473 RESID 118 (D): N 119.595 119.595 119.386 0.209 RESID 118 (D): HA 4.581 4.581 4.522 0.059 RESID 118 (D): C 176.570 176.570 176.812 -0.242 RESID 118 (D): CA 54.828 54.828 55.068 -0.240 RESID 118 (D): CB 41.630 41.630 40.854 0.776 RESID 118 (D): H 8.163 8.163 8.671 -0.508 RESID 119 (K): N 121.920 121.920 121.421 0.499 RESID 119 (K): HA 4.652 4.652 4.428 0.224 RESID 119 (K): C 175.840 175.840 175.386 0.454 RESID 119 (K): CA 58.059 58.059 56.059 2.000 RESID 119 (K): CB 32.959 32.959 30.681 2.278 RESID 119 (K): H 8.935 8.935 8.426 0.509 RESID 120 (Q): N 116.152 116.152 120.598 -4.446 RESID 120 (Q): HA 5.746 5.746 5.197 0.549 RESID 120 (Q): C 174.440 174.440 174.356 0.084 RESID 120 (Q): CA 53.930 53.930 53.663 0.267 RESID 120 (Q): CB 34.366 34.366 31.946 2.420 RESID 120 (Q): H 9.537 9.537 8.297 1.240 RESID 121 (L): N 121.469 121.469 126.467 -4.998 RESID 121 (L): HA 5.266 5.266 4.619 0.647 RESID 121 (L): C 176.490 176.490 176.332 0.158 RESID 121 (L): CA 52.743 52.743 53.757 -1.014 RESID 121 (L): CB 45.256 45.256 42.941 2.314 RESID 121 (L): H 8.921 8.921 9.090 -0.169 RESID 122 (T): N 120.027 120.027 121.801 -1.774 RESID 122 (T): HA 4.549 4.549 4.514 0.035 RESID 122 (T): C 173.350 173.350 173.679 -0.329 RESID 122 (T): CA 62.453 62.453 62.307 0.146 RESID 122 (T): CB 69.386 69.386 68.401 0.985 RESID 122 (T): H 8.981 8.981 8.732 0.249 RESID 123 (L): N 127.519 127.519 130.131 -2.612 RESID 123 (L): HA 5.304 5.304 4.749 0.555 RESID 123 (L): C 175.880 175.880 176.113 -0.233 RESID 123 (L): CA 52.777 52.777 54.876 -2.099 RESID 123 (L): CB 41.165 41.165 41.846 -0.681 RESID 123 (L): H 9.465 9.465 9.100 0.365 RESID 124 (I): N 123.708 123.708 127.351 -3.643 RESID 124 (I): HA 4.986 4.986 4.368 0.618 RESID 124 (I): C 177.140 177.140 175.404 1.736 RESID 124 (I): CA 60.141 60.141 61.303 -1.162 RESID 124 (I): CB 42.304 42.304 37.675 4.629 RESID 124 (I): H 9.267 9.267 9.286 -0.019 RESID 125 (T): N 116.782 116.782 124.648 -7.866 RESID 125 (T): HA 5.172 5.172 5.346 -0.174 RESID 125 (T): C 174.550 174.550 173.985 0.565 RESID 125 (T): CA 59.877 59.877 61.480 -1.603 RESID 125 (T): CB 70.597 70.597 69.427 1.170 RESID 125 (T): H 8.831 8.831 8.212 0.619 RESID 126 (C): N 120.923 120.923 127.637 -6.714 RESID 126 (C): HA 4.542 4.542 4.899 -0.357 RESID 126 (C): C 172.560 172.560 176.035 -3.475 RESID 126 (C): CA 55.046 55.046 59.266 -4.220 RESID 126 (C): CB 41.712 41.712 27.093 14.619 RESID 126 (C): H 8.194 8.194 9.162 -0.968 RESID 127 (D): N 120.945 120.945 126.572 -5.627 RESID 127 (D): HA 5.332 5.332 4.578 0.754 RESID 127 (D): C 174.530 174.530 176.315 -1.785 RESID 127 (D): CA 52.913 52.913 56.955 -4.042 RESID 127 (D): CB 45.333 45.333 41.190 4.143 RESID 127 (D): H 8.829 8.829 8.517 0.312 RESID 128 (D): N 120.123 120.123 118.076 2.047 RESID 128 (D): HA 4.360 4.360 4.486 -0.126 RESID 128 (D): C 174.820 174.820 175.968 -1.148 RESID 128 (D): CA 54.949 54.949 54.350 0.599 RESID 128 (D): CB 39.459 39.459 42.247 -2.788 RESID 128 (D): H 9.271 9.271 8.168 1.103 RESID 129 (Y): N 123.570 123.570 126.292 -2.722 RESID 129 (Y): HA 3.753 3.753 4.528 -0.775 RESID 129 (Y): C 175.320 175.320 175.214 0.106 RESID 129 (Y): CA 59.258 59.258 57.599 1.659 RESID 129 (Y): CB 36.106 36.106 40.394 -4.288 RESID 129 (Y): H 8.498 8.498 8.180 0.318 RESID 130 (N): N 128.701 128.701 122.516 6.185 RESID 130 (N): HA 4.491 4.491 4.309 0.182 RESID 130 (N): C 174.820 174.820 175.464 -0.644 RESID 130 (N): CA 51.459 51.459 54.005 -2.546 RESID 130 (N): CB 38.788 38.788 38.730 0.058 RESID 130 (N): H 8.019 8.019 8.685 -0.666 RESID 131 (E): N 123.511 123.511 124.834 -1.323 RESID 131 (E): HA 3.685 3.685 3.746 -0.061 RESID 131 (E): C 177.710 177.710 177.817 -0.107 RESID 131 (E): CA 58.127 58.127 58.313 -0.186 RESID 131 (E): CB 29.414 29.414 29.311 0.103 RESID 131 (E): H 8.694 8.694 8.920 -0.226 RESID 132 (K): N 118.025 118.025 118.300 -0.275 RESID 132 (K): HA 4.129 4.129 4.073 0.056 RESID 132 (K): C 178.440 178.440 177.477 0.963 RESID 132 (K): CA 58.172 58.172 58.449 -0.277 RESID 132 (K): CB 32.291 32.291 32.312 -0.021 RESID 132 (K): H 8.108 8.108 8.063 0.045 RESID 133 (T): N 106.535 106.535 109.836 -3.301 RESID 133 (T): HA 4.261 4.261 4.343 -0.082 RESID 133 (T): C 176.430 176.430 174.293 2.137 RESID 133 (T): CA 61.154 61.154 61.698 -0.544 RESID 133 (T): CB 69.668 69.668 70.274 -0.606 RESID 133 (T): H 7.139 7.139 7.553 -0.414 RESID 134 (G): N 111.728 111.728 113.124 -1.396 RESID 134 (G): C 173.740 173.740 174.155 -0.415 RESID 134 (G): CA 45.836 45.836 45.720 0.116 RESID 134 (G): H 8.343 8.343 7.622 0.721 RESID 135 (V): N 116.553 116.553 115.869 0.684 RESID 135 (V): HA 4.249 4.249 3.720 0.529 RESID 135 (V): C 174.850 174.850 174.128 0.722 RESID 135 (V): CA 60.267 60.267 59.174 1.093 RESID 135 (V): CB 35.118 35.118 33.464 1.654 RESID 135 (V): H 6.845 6.845 7.250 -0.405 RESID 136 (W): N 125.632 125.632 115.877 9.755 RESID 136 (W): HA 4.437 4.437 5.455 -1.018 RESID 136 (W): C 175.910 175.910 175.361 0.549 RESID 136 (W): CA 57.060 57.060 54.304 2.756 RESID 136 (W): CB 29.174 29.174 29.510 -0.336 RESID 136 (W): H 8.546 8.546 7.940 0.606 RESID 137 (E): N 123.199 123.199 120.637 2.562 RESID 137 (E): HA 4.255 4.255 4.203 0.052 RESID 137 (E): C 175.840 175.840 176.444 -0.604 RESID 137 (E): CA 58.699 58.699 58.227 0.472 RESID 137 (E): CB 30.366 30.366 29.765 0.602 RESID 137 (E): H 8.371 8.371 8.272 0.099 RESID 138 (K): N 118.299 118.299 117.092 1.207 RESID 138 (K): HA 4.910 4.910 4.680 0.230 RESID 138 (K): C 177.520 177.520 175.252 2.268 RESID 138 (K): CA 55.263 55.263 55.361 -0.098 RESID 138 (K): CB 35.856 35.856 34.560 1.296 RESID 138 (K): H 8.423 8.423 7.797 0.626 RESID 139 (R): N 123.393 123.393 125.006 -1.613 RESID 139 (R): HA 5.260 5.260 4.547 0.713 RESID 139 (R): C 175.220 175.220 175.426 -0.206 RESID 139 (R): CA 54.803 54.803 54.711 0.092 RESID 139 (R): CB 35.882 35.882 30.096 5.786 RESID 139 (R): H 8.655 8.655 8.173 0.482 RESID 140 (K): HA 4.929 4.929 4.296 0.633 RESID 140 (K): C 174.760 174.760 175.142 -0.382 RESID 140 (K): CA 55.507 55.507 56.497 -0.990 RESID 140 (K): CB 35.856 35.856 33.985 1.871 RESID 140 (K): H 8.420 8.420 7.457 0.963 RESID 141 (I): N 118.091 118.091 119.221 -1.130 RESID 141 (I): HA 5.385 5.385 4.573 0.812 RESID 141 (I): C 173.910 173.910 174.313 -0.403 RESID 141 (I): CA 58.544 58.544 60.096 -1.552 RESID 141 (I): CB 40.349 40.349 41.180 -0.831 RESID 141 (I): H 8.837 8.837 7.731 1.106 RESID 142 (F): N 125.366 125.366 126.397 -1.031 RESID 142 (F): HA 4.901 4.901 5.086 -0.185 RESID 142 (F): C 174.680 174.680 175.279 -0.599 RESID 142 (F): CA 55.861 55.861 56.406 -0.545 RESID 142 (F): CB 39.423 39.423 40.158 -0.735 RESID 142 (F): H 9.389 9.389 9.143 0.246 RESID 143 (V): N 123.641 123.641 125.800 -2.159 RESID 143 (V): HA 4.904 4.904 4.575 0.329 RESID 143 (V): C 174.780 174.780 174.657 0.123 RESID 143 (V): CA 61.262 61.262 61.615 -0.353 RESID 143 (V): CB 33.464 33.464 31.990 1.474 RESID 143 (V): H 9.194 9.194 8.998 0.196 RESID 144 (A): N 131.115 131.115 131.656 -0.541 RESID 144 (A): HA 5.314 5.314 5.477 -0.163 RESID 144 (A): C 175.610 175.610 176.564 -0.954 RESID 144 (A): CA 49.848 49.848 49.973 -0.125 RESID 144 (A): CB 22.243 22.243 20.846 1.397 RESID 144 (A): H 9.148 9.148 9.047 0.101 RESID 145 (T): N 118.525 118.525 120.681 -2.156 RESID 145 (T): HA 4.980 4.980 5.104 -0.124 RESID 145 (T): C 174.760 174.760 174.122 0.638 RESID 145 (T): CA 62.232 62.232 60.467 1.765 RESID 145 (T): CB 70.337 70.337 71.504 -1.167 RESID 145 (T): H 8.705 8.705 8.284 0.421 RESID 146 (E): N 128.082 128.082 127.783 0.299 RESID 146 (E): HA 4.148 4.148 4.470 -0.322 RESID 146 (E): C 175.630 175.630 175.076 0.554 RESID 146 (E): CA 57.610 57.610 57.573 0.037 RESID 146 (E): CB 30.350 30.350 29.856 0.494 RESID 146 (E): H 9.217 9.217 8.773 0.444 RESID 147 (V): N 124.620 124.620 126.825 -2.205 RESID 147 (V): HA 4.252 4.252 4.252 -0.000 RESID 147 (V): C 174.650 174.650 173.429 1.221 RESID 147 (V): CA 61.006 61.006 60.036 0.970 RESID 147 (V): CB 33.785 33.785 36.162 -2.377 RESID 147 (V): H 8.184 8.184 8.211 -0.027 N HA C CA CB H RESID 3 (A): 5.264 -0.099 1.819 0.941 -0.933 0.804 RESID 4 (K): 1.279 0.240 ----- -0.896 -0.034 0.072 RESID 5 (P): ----- 0.217 -0.436 -0.119 0.028 ----- RESID 6 (Q): -2.460 -0.085 0.600 -0.025 -1.193 0.451 RESID 7 (I): 3.009 -0.079 ----- 0.905 1.953 -0.044 RESID 8 (P): ----- -0.457 0.669 2.890 -0.447 ----- RESID 9 (K): 3.878 0.007 1.724 0.075 -0.150 -0.044 RESID 10 (D): -1.996 -0.156 -0.164 0.186 -2.037 -0.622 RESID 11 (K): 3.827 -0.622 -0.868 1.333 -0.018 -0.102 RESID 12 (S): 0.822 -0.101 -0.291 1.120 1.301 0.837 RESID 13 (K): 1.325 -0.096 -0.900 -0.359 -0.450 0.101 RESID 14 (V): -3.449 -1.191 0.931 2.504 1.772 -0.917 RESID 15 (A): -1.423 -0.022 0.301 -1.000 1.436 1.444 RESID 16 (G): 1.517 ----- -1.501 0.679 ----- 0.090 RESID 17 (Y): -3.244 0.463 0.150 -0.347 1.736 -0.125 RESID 18 (I): -3.793 0.277 -1.221 -1.746 1.968 0.668 RESID 19 (E): -3.223 0.134 0.569 -0.442 0.735 -0.008 RESID 20 (I): -3.384 0.088 ----- 0.187 0.247 -0.346 RESID 21 (P): ----- 0.309 1.984 0.342 0.227 ----- RESID 22 (D): 0.855 -0.054 -0.250 0.452 -0.111 0.929 RESID 23 (A): -1.730 0.176 -0.295 -0.485 1.925 0.140 RESID 24 (D): 1.651 0.095 -0.554 0.383 0.115 0.354 RESID 25 (I): -2.983 0.280 1.808 -0.221 1.634 -1.037 RESID 26 (K): 4.917 0.266 -0.019 1.136 0.287 0.605 RESID 27 (E): 0.718 0.210 ----- -0.368 1.126 0.495 RESID 28 (P): ----- 0.186 -0.777 -0.767 0.591 ----- RESID 29 (V): -0.022 0.147 0.124 -0.610 1.926 -0.222 RESID 30 (Y): 0.826 -0.890 ----- 2.191 -1.253 0.135 RESID 31 (P): ----- -0.536 -2.118 1.899 -0.532 ----- RESID 32 (G): 2.514 ----- 0.816 0.243 ----- 0.407 RESID 33 (P): ----- -0.415 -0.217 -1.031 2.596 ----- RESID 34 (A): -3.386 -0.702 -0.954 -0.361 -0.886 -1.286 RESID 35 (T): -1.044 -0.157 ----- 1.301 -1.402 -0.296 RESID 36 (P): ----- -0.121 0.219 0.952 -0.343 ----- RESID 37 (E): -2.587 -0.130 0.603 1.133 0.099 -0.304 RESID 38 (Q): 2.454 0.372 0.277 -0.719 0.463 0.309 RESID 39 (L): -0.849 0.441 0.421 -0.663 -0.320 0.367 RESID 40 (N): 0.333 0.140 0.991 -0.087 0.079 -0.152 RESID 41 (R): 3.686 -0.252 0.407 1.224 -1.625 0.016 RESID 42 (G): 1.452 ----- -1.951 1.254 ----- 0.385 RESID 43 (V): -6.658 -0.160 0.144 0.505 -0.914 0.122 RESID 44 (S): -4.817 0.003 0.266 1.071 1.370 -0.058 RESID 45 (F): -1.651 0.106 -1.047 1.179 -1.230 -0.709 RESID 46 (A): -3.703 -0.445 3.026 2.116 -1.442 -0.615 RESID 47 (E): -0.617 0.138 1.056 -0.516 1.197 1.319 RESID 48 (E): 0.640 -0.444 -0.433 0.626 0.413 0.460 RESID 49 (N): -1.255 0.425 -0.627 -1.915 -1.007 -0.230 RESID 50 (E): 4.775 0.397 -1.639 -3.160 0.637 -2.057 RESID 51 (S): 4.652 0.009 -0.128 -1.518 0.938 1.266 RESID 52 (L): 1.335 -0.042 0.605 0.471 -1.619 0.048 RESID 53 (D): 1.645 0.048 0.249 1.604 0.527 0.272 RESID 54 (D): 2.690 -0.293 -0.844 1.473 -1.869 -0.153 RESID 55 (Q): 2.150 -0.121 -0.903 0.513 -2.882 ----- RESID 56 (N): -1.355 -0.506 0.329 -1.452 -1.764 1.367 RESID 57 (I): 6.245 -0.289 -0.723 0.867 -2.737 0.412 RESID 58 (S): 1.000 0.861 0.531 0.288 1.270 -0.370 RESID 59 (I): 1.111 -0.218 -2.040 0.943 2.707 0.643 RESID 60 (A): 0.888 0.507 -1.293 -0.082 0.839 0.115 RESID 61 (G): -7.256 ----- -1.082 -0.666 ----- -0.780 RESID 62 (H): -3.690 -0.430 0.859 0.983 0.378 0.508 RESID 63 (T): 9.550 0.461 -0.523 -2.325 0.398 ----- RESID 64 (F): -2.737 0.469 1.152 -1.149 3.743 1.120 RESID 65 (I): 0.384 0.175 0.355 2.617 -0.493 1.489 RESID 66 (D): -2.631 0.165 -0.516 -2.038 -0.369 0.062 RESID 67 (R): 1.048 0.092 -1.844 0.667 2.578 -0.414 RESID 68 (P): ----- -0.054 -0.292 0.132 0.082 ----- RESID 69 (N): -2.518 0.264 -0.178 -1.322 1.554 -0.427 RESID 70 (Y): 3.800 0.089 -0.034 -1.565 0.491 -0.117 RESID 71 (Q): 8.920 -1.503 -0.687 3.120 -5.534 1.507 RESID 72 (F): 2.000 0.414 2.502 -5.274 -1.301 -0.168 RESID 73 (T): 8.738 -0.241 0.995 4.464 -1.442 1.035 RESID 74 (N): -4.556 0.402 -0.221 -0.714 1.727 1.342 RESID 75 (L): 1.276 -0.425 -1.350 1.093 -0.214 -0.186 RESID 76 (K): -6.563 0.159 -1.699 -1.029 -0.356 0.047 RESID 77 (A): 2.095 -0.046 1.067 0.175 0.371 0.165 RESID 78 (A): 0.829 -0.109 -1.779 0.061 -0.909 0.690 RESID 79 (K): 0.917 -0.044 0.027 -1.500 1.979 0.798 RESID 80 (K): 1.495 -0.859 0.814 2.003 -0.688 -0.064 RESID 81 (G): 9.183 ----- 1.126 0.882 ----- 1.316 RESID 82 (S): 2.248 -0.425 -0.563 5.054 -0.206 0.985 RESID 83 (M): -6.360 0.699 1.130 -1.433 -0.042 0.254 RESID 84 (V): -7.088 0.295 -1.371 -1.321 3.467 -0.301 RESID 85 (Y): -4.225 0.420 -0.243 -0.985 0.808 -0.169 RESID 86 (F): -0.920 0.648 -0.613 -1.839 1.527 -0.046 RESID 87 (K): 1.081 0.066 -0.877 0.497 0.803 0.199 RESID 88 (V): -1.295 0.074 -0.737 -0.781 4.512 -0.556 RESID 89 (G): -2.365 ----- 1.238 0.468 ----- 0.794 RESID 90 (N): 2.775 0.036 0.597 -0.312 -2.136 0.610 RESID 91 (E): -0.371 0.219 0.783 -0.950 1.486 0.998 RESID 92 (T): 1.167 -0.428 -0.088 1.682 -1.007 0.300 RESID 93 (R): 2.714 -0.110 -0.403 2.197 0.321 0.278 RESID 94 (K): -0.217 -0.106 -0.733 -0.027 1.200 -0.044 RESID 95 (Y): -1.930 -0.257 -1.414 -1.060 0.380 -0.077 RESID 96 (K): 0.422 -0.050 0.445 0.340 -0.354 0.264 RESID 97 (M): 1.975 -0.298 -1.136 4.106 3.121 0.011 RESID 98 (T): 6.007 0.307 -1.063 -0.715 1.651 1.387 RESID 99 (S): -0.625 -0.120 ----- 0.302 -1.189 0.111 RESID 100 (I): 1.551 0.047 0.814 0.232 2.153 -0.424 RESID 101 (R): -2.163 0.071 -1.127 0.560 0.902 0.994 RESID 102 (D): -2.160 0.551 0.222 0.202 1.669 -0.083 RESID 103 (V): 5.301 0.338 ----- -1.104 1.534 1.666 RESID 105 (P): ----- -0.361 ----- 1.042 2.242 ----- RESID 106 (T): -15.968 0.180 0.226 -4.475 -0.484 -1.409 RESID 107 (D): 10.716 0.302 1.219 1.113 -2.501 0.035 RESID 108 (V): 2.188 -0.237 0.419 -0.575 -0.446 -0.138 RESID 109 (E): ----- 0.107 -1.508 -0.515 -0.964 0.763 RESID 110 (V): 3.923 -0.131 1.152 1.114 0.100 -0.099 RESID 111 (L): -2.851 -0.020 0.723 -0.719 -0.128 ----- RESID 112 (D): 0.452 -0.088 1.399 1.341 -1.091 -0.607 RESID 113 (E): 2.293 0.232 1.918 -0.240 1.465 0.299 RESID 114 (Q): 4.183 0.054 -1.601 -2.646 -0.421 0.510 RESID 115 (K): -1.924 -0.297 ----- 1.418 -0.468 -0.404 RESID 116 (G): 2.593 ----- 0.103 0.350 ----- 1.012 RESID 117 (K): -4.471 -0.310 -1.161 0.371 0.214 -1.473 RESID 118 (D): 0.209 0.059 -0.242 -0.240 0.776 -0.508 RESID 119 (K): 0.499 0.224 0.454 2.000 2.278 0.509 RESID 120 (Q): -4.446 0.549 0.084 0.267 2.420 1.240 RESID 121 (L): -4.998 0.647 0.158 -1.014 2.314 -0.169 RESID 122 (T): -1.774 0.035 -0.329 0.146 0.985 0.249 RESID 123 (L): -2.612 0.555 -0.233 -2.099 -0.681 0.365 RESID 124 (I): -3.643 0.618 1.736 -1.162 4.629 -0.019 RESID 125 (T): -7.866 -0.174 0.565 -1.603 1.170 0.619 RESID 126 (C): -6.714 -0.357 -3.475 -4.220 14.619 -0.968 RESID 127 (D): -5.627 0.754 -1.785 -4.042 4.143 0.312 RESID 128 (D): 2.047 -0.126 -1.148 0.599 -2.788 1.103 RESID 129 (Y): -2.722 -0.775 0.106 1.659 -4.288 0.318 RESID 130 (N): 6.185 0.182 -0.644 -2.546 0.058 -0.666 RESID 131 (E): -1.323 -0.061 -0.107 -0.186 0.103 -0.226 RESID 132 (K): -0.275 0.056 0.963 -0.277 -0.021 0.045 RESID 133 (T): -3.301 -0.082 2.137 -0.544 -0.606 -0.414 RESID 134 (G): -1.396 ----- -0.415 0.116 ----- 0.721 RESID 135 (V): 0.684 0.529 0.722 1.093 1.654 -0.405 RESID 136 (W): 9.755 -1.018 0.549 2.756 -0.336 0.606 RESID 137 (E): 2.562 0.052 -0.604 0.472 0.602 0.099 RESID 138 (K): 1.207 0.230 2.268 -0.098 1.296 0.626 RESID 139 (R): -1.613 0.713 -0.206 0.092 5.786 0.482 RESID 140 (K): ----- 0.633 -0.382 -0.990 1.871 0.963 RESID 141 (I): -1.130 0.812 -0.403 -1.552 -0.831 1.106 RESID 142 (F): -1.031 -0.185 -0.599 -0.545 -0.735 0.246 RESID 143 (V): -2.159 0.329 0.123 -0.353 1.474 0.196 RESID 144 (A): -0.541 -0.163 -0.954 -0.125 1.397 0.101 RESID 145 (T): -2.156 -0.124 0.638 1.765 -1.167 0.421 RESID 146 (E): 0.299 -0.322 0.554 0.037 0.494 0.444 RESID 147 (V): -2.205 -0.000 1.221 0.970 -2.377 -0.027 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 133 Average Difference: 0.040 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 153 Average Difference: -0.009 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 135 Average Difference: 0.029 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.546 ppm Count: 145 Average Difference: -0.043 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 2.109 ppm Count: 137 Average Difference: -0.451 +/- 2.068 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 132 Average Difference: -0.196 +/- 0.655 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.594 -0.226 RESID 2 (Q): C 175.240 175.240 174.637 0.603 RESID 2 (Q): CA 55.688 55.688 55.631 0.057 RESID 2 (Q): CB 29.642 29.642 27.969 1.673 RESID 3 (A): N 126.679 126.679 125.253 1.426 RESID 3 (A): HA 4.311 4.311 4.556 -0.245 RESID 3 (A): C 177.330 177.330 175.224 2.106 RESID 3 (A): CA 52.309 52.309 51.620 0.688 RESID 3 (A): CB 19.368 19.368 21.343 -1.975 RESID 3 (A): H 8.499 8.499 7.872 0.627 RESID 4 (K): N 122.322 122.322 120.920 1.402 RESID 4 (K): HA 4.563 4.563 4.443 0.120 RESID 4 (K): CA 54.090 54.090 54.319 -0.229 RESID 4 (K): CB 32.376 32.376 32.036 0.340 RESID 4 (K): H 8.319 8.319 8.237 0.082 RESID 5 (P): HA 4.440 4.440 4.352 0.088 RESID 5 (P): C 175.750 175.750 176.068 -0.318 RESID 5 (P): CA 63.027 63.027 63.173 -0.146 RESID 5 (P): CB 32.097 32.097 32.025 0.072 RESID 6 (Q): N 118.538 118.538 123.261 -4.723 RESID 6 (Q): HA 4.575 4.575 4.517 0.058 RESID 6 (Q): C 175.530 175.530 176.216 -0.686 RESID 6 (Q): CA 54.046 54.046 54.903 -0.857 RESID 6 (Q): CB 32.079 32.079 29.708 2.371 RESID 6 (Q): H 8.300 8.300 8.332 -0.032 RESID 7 (I): N 125.023 125.023 126.778 -1.755 RESID 7 (I): HA 4.251 4.251 4.164 0.087 RESID 7 (I): CA 60.105 60.105 60.803 -0.698 RESID 7 (I): CB 38.994 38.994 37.340 1.654 RESID 7 (I): H 8.583 8.583 8.482 0.101 RESID 8 (P): HA 4.259 4.259 4.762 -0.503 RESID 8 (P): C 176.970 176.970 176.158 0.812 RESID 8 (P): CA 64.933 64.933 62.428 2.505 RESID 8 (P): CB 32.197 32.197 32.809 -0.612 RESID 9 (K): N 119.660 119.660 117.514 2.146 RESID 9 (K): HA 4.270 4.270 4.384 -0.114 RESID 9 (K): C 177.250 177.250 175.901 1.349 RESID 9 (K): CA 56.435 56.435 56.253 0.182 RESID 9 (K): CB 32.530 32.530 32.495 0.035 RESID 9 (K): H 8.225 8.225 8.171 0.054 RESID 10 (D): N 118.815 118.815 119.838 -1.023 RESID 10 (D): HA 4.604 4.604 4.769 -0.165 RESID 10 (D): C 176.650 176.650 175.890 0.760 RESID 10 (D): CA 53.190 53.190 54.271 -1.081 RESID 10 (D): CB 41.349 41.349 42.538 -1.189 RESID 10 (D): H 7.431 7.431 7.992 -0.561 RESID 11 (K): N 124.165 124.165 119.028 5.137 RESID 11 (K): HA 3.907 3.907 4.515 -0.608 RESID 11 (K): C 175.770 175.770 176.930 -1.160 RESID 11 (K): CA 58.103 58.103 56.795 1.308 RESID 11 (K): CB 31.758 31.758 33.022 -1.264 RESID 11 (K): H 8.493 8.493 8.382 0.111 RESID 12 (S): N 111.394 111.394 113.106 -1.712 RESID 12 (S): HA 4.303 4.303 4.226 0.077 RESID 12 (S): C 174.080 174.080 174.174 -0.094 RESID 12 (S): CA 58.527 58.527 58.164 0.363 RESID 12 (S): CB 64.762 64.762 63.462 1.300 RESID 12 (S): H 8.678 8.678 7.799 0.879 RESID 13 (K): N 124.407 124.407 122.550 1.857 RESID 13 (K): HA 4.517 4.517 4.405 0.112 RESID 13 (K): C 174.050 174.050 175.085 -1.035 RESID 13 (K): CA 54.713 54.713 55.975 -1.262 RESID 13 (K): CB 33.820 33.820 32.954 0.866 RESID 13 (K): H 7.620 7.620 7.729 -0.109 RESID 14 (V): N 119.792 119.792 125.673 -5.881 RESID 14 (V): HA 2.900 2.900 3.891 -0.991 RESID 14 (V): C 176.720 176.720 175.603 1.117 RESID 14 (V): CA 63.991 63.991 61.377 2.614 RESID 14 (V): CB 32.697 32.697 32.047 0.650 RESID 14 (V): H 7.821 7.821 8.649 -0.828 RESID 15 (A): N 128.347 128.347 131.842 -3.495 RESID 15 (A): HA 4.401 4.401 4.530 -0.129 RESID 15 (A): C 176.960 176.960 176.557 0.403 RESID 15 (A): CA 52.340 52.340 53.261 -0.921 RESID 15 (A): CB 21.979 21.979 20.141 1.838 RESID 15 (A): H 9.307 9.307 8.430 0.877 RESID 16 (G): N 104.404 104.404 103.497 0.907 RESID 16 (G): C 170.170 170.170 171.699 -1.529 RESID 16 (G): CA 45.522 45.522 44.789 0.733 RESID 16 (G): H 7.405 7.405 7.402 0.003 RESID 17 (Y): N 117.528 117.528 123.445 -5.917 RESID 17 (Y): HA 5.285 5.285 4.866 0.419 RESID 17 (Y): C 174.370 174.370 174.244 0.126 RESID 17 (Y): CA 57.439 57.439 57.059 0.380 RESID 17 (Y): CB 42.924 42.924 40.547 2.377 RESID 17 (Y): H 8.917 8.917 9.066 -0.149 RESID 18 (I): N 123.131 123.131 126.932 -3.801 RESID 18 (I): HA 5.575 5.575 5.176 0.399 RESID 18 (I): C 172.860 172.860 174.166 -1.306 RESID 18 (I): CA 57.480 57.480 59.432 -1.952 RESID 18 (I): CB 42.581 42.581 40.664 1.917 RESID 18 (I): H 9.468 9.468 8.562 0.906 RESID 19 (E): N 126.401 126.401 129.765 -3.364 RESID 19 (E): HA 5.481 5.481 5.331 0.150 RESID 19 (E): C 175.910 175.910 175.382 0.528 RESID 19 (E): CA 54.340 54.340 54.821 -0.481 RESID 19 (E): CB 33.870 33.870 32.933 0.937 RESID 19 (E): H 9.336 9.336 9.395 -0.059 RESID 20 (I): N 121.571 121.571 125.387 -3.816 RESID 20 (I): HA 4.995 4.995 4.954 0.041 RESID 20 (I): CA 58.423 58.423 58.205 0.218 RESID 20 (I): CB 39.658 39.658 39.235 0.423 RESID 20 (I): H 8.791 8.791 9.126 -0.335 RESID 21 (P): HA 4.597 4.597 4.312 0.285 RESID 21 (P): C 180.260 180.260 178.484 1.776 RESID 21 (P): CA 66.040 66.040 65.546 0.494 RESID 21 (P): CB 32.103 32.103 31.896 0.207 RESID 22 (D): N 118.233 118.233 117.052 1.181 RESID 22 (D): HA 4.430 4.430 4.463 -0.033 RESID 22 (D): C 175.920 175.920 176.006 -0.086 RESID 22 (D): CA 56.904 56.904 56.128 0.776 RESID 22 (D): CB 40.129 40.129 40.304 -0.175 RESID 22 (D): H 9.847 9.847 8.849 0.998 RESID 23 (A): N 117.465 117.465 118.837 -1.372 RESID 23 (A): HA 4.514 4.514 4.399 0.115 RESID 23 (A): C 175.850 175.850 176.084 -0.234 RESID 23 (A): CA 50.045 50.045 50.669 -0.625 RESID 23 (A): CB 21.971 21.971 20.127 1.844 RESID 23 (A): H 7.499 7.499 7.418 0.081 RESID 24 (D): N 119.319 119.319 118.015 1.304 RESID 24 (D): HA 4.317 4.317 4.245 0.072 RESID 24 (D): C 174.610 174.610 175.286 -0.676 RESID 24 (D): CA 55.609 55.609 55.181 0.428 RESID 24 (D): CB 39.919 39.919 39.885 0.034 RESID 24 (D): H 8.103 8.103 7.735 0.368 RESID 25 (I): N 116.375 116.375 119.160 -2.785 RESID 25 (I): HA 4.414 4.414 3.812 0.602 RESID 25 (I): C 176.540 176.540 175.063 1.477 RESID 25 (I): CA 60.980 60.980 61.156 -0.176 RESID 25 (I): CB 40.753 40.753 38.959 1.794 RESID 25 (I): H 7.081 7.081 7.883 -0.802 RESID 26 (K): N 133.878 133.878 129.029 4.849 RESID 26 (K): HA 5.072 5.072 5.078 -0.006 RESID 26 (K): C 175.010 175.010 174.739 0.271 RESID 26 (K): CA 56.936 56.936 55.590 1.347 RESID 26 (K): CB 33.730 33.730 33.864 -0.134 RESID 26 (K): H 9.440 9.440 8.484 0.956 RESID 27 (E): N 123.836 123.836 124.365 -0.529 RESID 27 (E): HA 5.242 5.242 4.853 0.389 RESID 27 (E): CA 52.440 52.440 52.853 -0.413 RESID 27 (E): CB 34.397 34.397 32.676 1.721 RESID 27 (E): H 8.941 8.941 8.006 0.935 RESID 28 (P): HA 4.269 4.269 4.068 0.201 RESID 28 (P): C 174.590 174.590 175.367 -0.777 RESID 28 (P): CA 61.601 61.601 62.413 -0.812 RESID 28 (P): CB 32.693 32.693 31.593 1.100 RESID 29 (V): N 120.301 120.301 124.618 -4.317 RESID 29 (V): HA 4.224 4.224 4.091 0.133 RESID 29 (V): C 174.930 174.930 175.097 -0.167 RESID 29 (V): CA 60.019 60.019 61.629 -1.610 RESID 29 (V): CB 33.542 33.542 31.650 1.892 RESID 29 (V): H 8.235 8.235 8.571 -0.336 RESID 30 (Y): N 127.543 127.543 127.667 -0.124 RESID 30 (Y): HA 4.657 4.657 5.358 -0.701 RESID 30 (Y): CA 57.678 57.678 55.508 2.170 RESID 30 (Y): CB 38.442 38.442 39.958 -1.516 RESID 30 (Y): H 9.292 9.292 9.011 0.281 RESID 31 (P): HA 4.501 4.501 5.013 -0.512 RESID 31 (P): C 174.470 174.470 176.261 -1.791 RESID 31 (P): CA 63.901 63.901 62.481 1.420 RESID 31 (P): CB 33.651 33.651 34.160 -0.509 RESID 32 (G): N 106.993 106.993 107.605 -0.612 RESID 32 (G): C 172.720 172.720 171.455 1.265 RESID 32 (G): CA 44.575 44.575 45.242 -0.667 RESID 32 (G): H 8.701 8.701 8.162 0.539 RESID 33 (P): HA 4.037 4.037 4.710 -0.673 RESID 33 (P): C 176.030 176.030 176.066 -0.036 RESID 33 (P): CA 61.581 61.581 61.478 0.103 RESID 33 (P): CB 35.019 35.019 33.123 1.897 RESID 34 (A): N 123.690 123.690 123.370 0.320 RESID 34 (A): HA 4.280 4.280 4.308 -0.028 RESID 34 (A): C 176.520 176.520 177.266 -0.746 RESID 34 (A): CA 51.693 51.693 52.447 -0.754 RESID 34 (A): CB 17.899 17.899 18.171 -0.272 RESID 34 (A): H 7.422 7.422 8.374 -0.952 RESID 35 (T): N 113.816 113.816 116.195 -2.379 RESID 35 (T): HA 4.673 4.673 4.822 -0.149 RESID 35 (T): CA 59.592 59.592 58.671 0.921 RESID 35 (T): CB 68.387 68.387 70.196 -1.809 RESID 35 (T): H 7.732 7.732 7.799 -0.067 RESID 36 (P): HA 4.219 4.219 4.353 -0.134 RESID 36 (P): C 178.690 178.690 178.480 0.210 RESID 36 (P): CA 66.303 66.303 65.173 1.130 RESID 36 (P): CB 31.644 31.644 31.999 -0.355 RESID 37 (E): N 114.969 114.969 118.010 -3.041 RESID 37 (E): HA 3.994 3.994 4.103 -0.109 RESID 37 (E): C 178.900 178.900 178.426 0.474 RESID 37 (E): CA 59.839 59.839 59.398 0.441 RESID 37 (E): CB 29.269 29.269 29.238 0.031 RESID 37 (E): H 8.375 8.375 8.759 -0.384 RESID 38 (Q): N 122.421 122.421 119.550 2.871 RESID 38 (Q): HA 4.414 4.414 4.154 0.260 RESID 38 (Q): C 178.920 178.920 178.541 0.379 RESID 38 (Q): CA 57.879 57.879 58.507 -0.628 RESID 38 (Q): CB 29.175 29.175 29.142 0.033 RESID 38 (Q): H 7.766 7.766 7.516 0.250 RESID 39 (L): N 117.740 117.740 119.130 -1.390 RESID 39 (L): HA 4.669 4.669 4.422 0.247 RESID 39 (L): C 178.720 178.720 177.915 0.805 RESID 39 (L): CA 56.031 56.031 56.813 -0.782 RESID 39 (L): CB 41.341 41.341 40.691 0.650 RESID 39 (L): H 8.370 8.370 8.384 -0.014 RESID 40 (N): N 115.479 115.479 116.339 -0.860 RESID 40 (N): HA 4.626 4.626 4.506 0.120 RESID 40 (N): C 177.680 177.680 176.842 0.838 RESID 40 (N): CA 54.958 54.958 55.609 -0.651 RESID 40 (N): CB 38.560 38.560 38.870 -0.310 RESID 40 (N): H 7.433 7.433 7.706 -0.273 RESID 41 (R): N 121.156 121.156 117.713 3.443 RESID 41 (R): HA 3.960 3.960 4.280 -0.320 RESID 41 (R): C 176.820 176.820 176.318 0.502 RESID 41 (R): CA 58.090 58.090 56.678 1.412 RESID 41 (R): CB 29.361 29.361 31.463 -2.102 RESID 41 (R): H 7.729 7.729 7.593 0.136 RESID 42 (G): N 105.805 105.805 106.261 -0.456 RESID 42 (G): C 171.230 171.230 172.215 -0.985 RESID 42 (G): CA 46.084 46.084 45.527 0.557 RESID 42 (G): H 7.796 7.796 7.482 0.314 RESID 43 (V): N 117.074 117.074 121.135 -4.061 RESID 43 (V): HA 3.742 3.742 4.529 -0.787 RESID 43 (V): C 175.310 175.310 174.713 0.597 RESID 43 (V): CA 63.294 63.294 61.396 1.898 RESID 43 (V): CB 29.968 29.968 33.052 -3.084 RESID 43 (V): H 8.417 8.417 7.872 0.545 RESID 44 (S): N 117.433 117.433 118.265 -0.832 RESID 44 (S): HA 5.469 5.469 5.525 -0.056 RESID 44 (S): C 173.830 173.830 173.518 0.312 RESID 44 (S): CA 57.576 57.576 55.758 1.818 RESID 44 (S): CB 68.363 68.363 66.004 2.359 RESID 44 (S): H 8.076 8.076 8.338 -0.262 RESID 45 (F): N 120.559 120.559 119.497 1.062 RESID 45 (F): HA 4.844 4.844 4.633 0.211 RESID 45 (F): C 175.380 175.380 175.328 0.052 RESID 45 (F): CA 59.256 59.256 58.057 1.199 RESID 45 (F): CB 38.173 38.173 40.247 -2.074 RESID 45 (F): H 7.763 7.763 8.178 -0.415 RESID 46 (A): N 120.994 120.994 121.790 -0.796 RESID 46 (A): HA 3.851 3.851 4.618 -0.767 RESID 46 (A): C 179.960 179.960 176.652 3.308 RESID 46 (A): CA 55.518 55.518 51.315 4.203 RESID 46 (A): CB 18.536 18.536 20.142 -1.606 RESID 46 (A): H 7.802 7.802 8.902 -1.100 RESID 47 (E): N 115.261 115.261 118.442 -3.181 RESID 47 (E): HA 4.641 4.641 4.546 0.095 RESID 47 (E): C 176.610 176.610 176.353 0.257 RESID 47 (E): CA 54.572 54.572 55.337 -0.765 RESID 47 (E): CB 33.717 33.717 32.200 1.517 RESID 47 (E): H 9.045 9.045 8.170 0.875 RESID 48 (E): N 122.843 122.843 125.051 -2.208 RESID 48 (E): HA 3.605 3.605 4.248 -0.643 RESID 48 (E): C 176.260 176.260 176.478 -0.218 RESID 48 (E): CA 58.659 58.659 57.857 0.802 RESID 48 (E): CB 30.345 30.345 29.391 0.954 RESID 48 (E): H 9.220 9.220 8.853 0.367 RESID 49 (N): N 114.278 114.278 118.665 -4.387 RESID 49 (N): HA 4.813 4.813 4.442 0.371 RESID 49 (N): C 174.530 174.530 175.734 -1.204 RESID 49 (N): CA 52.322 52.322 55.047 -2.725 RESID 49 (N): CB 37.179 37.179 38.463 -1.284 RESID 49 (N): H 8.288 8.288 8.213 0.075 RESID 50 (E): N 120.295 120.295 114.659 5.636 RESID 50 (E): HA 4.248 4.248 3.997 0.251 RESID 50 (E): C 173.650 173.650 174.585 -0.935 RESID 50 (E): CA 55.656 55.656 57.302 -1.646 RESID 50 (E): CB 29.497 29.497 28.263 1.234 RESID 50 (E): H 6.604 6.604 7.968 -1.364 RESID 51 (S): N 120.204 120.204 114.013 6.191 RESID 51 (S): HA 4.711 4.711 4.740 -0.029 RESID 51 (S): C 174.920 174.920 174.914 0.006 RESID 51 (S): CA 55.810 55.810 57.347 -1.537 RESID 51 (S): CB 65.607 65.607 64.417 1.190 RESID 51 (S): H 9.595 9.595 7.762 1.833 RESID 52 (L): N 123.411 123.411 121.679 1.732 RESID 52 (L): HA 4.295 4.295 4.298 -0.003 RESID 52 (L): C 177.180 177.180 176.809 0.371 RESID 52 (L): CA 55.921 55.921 55.848 0.073 RESID 52 (L): CB 40.169 40.169 42.063 -1.894 RESID 52 (L): H 8.778 8.778 8.709 0.069 RESID 53 (D): N 118.958 118.958 117.812 1.146 RESID 53 (D): HA 4.867 4.867 4.468 0.399 RESID 53 (D): C 176.010 176.010 175.945 0.065 RESID 53 (D): CA 54.281 54.281 55.036 -0.756 RESID 53 (D): CB 41.950 41.950 41.250 0.700 RESID 53 (D): H 8.261 8.261 8.116 0.145 RESID 54 (D): N 122.643 122.643 117.685 4.958 RESID 54 (D): HA 4.392 4.392 4.615 -0.223 RESID 54 (D): C 176.670 176.670 177.351 -0.681 RESID 54 (D): CA 55.256 55.256 53.976 1.280 RESID 54 (D): CB 40.519 40.519 42.352 -1.833 RESID 54 (D): H 7.326 7.326 7.398 -0.072 RESID 55 (Q): N 119.949 119.949 117.810 2.139 RESID 55 (Q): HA 3.992 3.992 4.252 -0.260 RESID 55 (Q): C 175.280 175.280 176.034 -0.754 RESID 55 (Q): CA 59.550 59.550 57.120 2.430 RESID 55 (Q): CB 26.428 26.428 29.442 -3.014 RESID 56 (N): N 115.264 115.264 120.856 -5.592 RESID 56 (N): HA 5.094 5.094 5.069 0.025 RESID 56 (N): C 175.060 175.060 174.420 0.640 RESID 56 (N): CA 51.118 51.118 52.849 -1.732 RESID 56 (N): CB 38.460 38.460 39.222 -0.762 RESID 56 (N): H 9.272 9.272 8.624 0.648 RESID 57 (I): N 132.871 132.871 127.545 5.326 RESID 57 (I): HA 4.276 4.276 4.231 0.045 RESID 57 (I): C 174.360 174.360 174.315 0.045 RESID 57 (I): CA 61.017 61.017 60.593 0.424 RESID 57 (I): CB 38.941 38.941 39.100 -0.159 RESID 57 (I): H 8.140 8.140 7.648 0.492 RESID 58 (S): N 123.550 123.550 122.981 0.569 RESID 58 (S): HA 5.809 5.809 4.684 1.125 RESID 58 (S): C 174.820 174.820 173.916 0.904 RESID 58 (S): CA 57.523 57.523 57.420 0.103 RESID 58 (S): CB 64.172 64.172 63.570 0.602 RESID 58 (S): H 8.370 8.370 8.717 -0.347 RESID 59 (I): N 127.136 127.136 128.365 -1.229 RESID 59 (I): HA 4.257 4.257 4.569 -0.312 RESID 59 (I): C 172.420 172.420 173.936 -1.516 RESID 59 (I): CA 61.282 61.282 60.135 1.147 RESID 59 (I): CB 42.311 42.311 40.219 2.092 RESID 59 (I): H 9.283 9.283 8.972 0.311 RESID 60 (A): N 129.776 129.776 129.850 -0.074 RESID 60 (A): HA 5.626 5.626 5.116 0.510 RESID 60 (A): C 174.470 174.470 176.379 -1.909 RESID 60 (A): CA 49.721 49.721 50.322 -0.601 RESID 60 (A): CB 22.858 22.858 20.427 2.431 RESID 60 (A): H 9.194 9.194 9.164 0.030 RESID 61 (G): N 102.548 102.548 111.488 -8.940 RESID 61 (G): C 171.770 171.770 172.205 -0.435 RESID 61 (G): CA 44.378 44.378 43.840 0.538 RESID 61 (G): H 7.993 7.993 9.171 -1.178 RESID 62 (H): N 119.886 119.886 115.459 4.427 RESID 62 (H): HA 4.648 4.648 5.445 -0.797 RESID 62 (H): C 175.030 175.030 173.791 1.239 RESID 62 (H): CA 56.512 56.512 54.721 1.791 RESID 62 (H): CB 32.223 32.223 32.248 -0.025 RESID 62 (H): H 9.169 9.169 8.019 1.150 RESID 63 (T): N 125.520 125.520 114.013 11.507 RESID 63 (T): HA 4.789 4.789 4.543 0.246 RESID 63 (T): C 172.790 172.790 173.326 -0.536 RESID 63 (T): CA 58.820 58.820 61.084 -2.264 RESID 63 (T): CB 68.221 68.221 70.147 -1.926 RESID 64 (F): N 125.400 125.400 124.033 1.367 RESID 64 (F): HA 5.107 5.107 4.767 0.340 RESID 64 (F): C 175.960 175.960 174.857 1.103 RESID 64 (F): CA 55.653 55.653 56.224 -0.571 RESID 64 (F): CB 42.154 42.154 42.042 0.112 RESID 64 (F): H 8.787 8.787 8.143 0.644 RESID 65 (I): N 121.692 121.692 119.405 2.287 RESID 65 (I): HA 3.997 3.997 3.905 0.092 RESID 65 (I): C 176.130 176.130 176.164 -0.034 RESID 65 (I): CA 63.293 63.293 63.277 0.016 RESID 65 (I): CB 38.464 38.464 38.027 0.437 RESID 65 (I): H 8.731 8.731 7.273 1.458 RESID 66 (D): N 117.254 117.254 120.323 -3.069 RESID 66 (D): HA 4.610 4.610 4.669 -0.059 RESID 66 (D): C 175.730 175.730 175.341 0.389 RESID 66 (D): CA 54.001 54.001 53.998 0.003 RESID 66 (D): CB 40.467 40.467 40.121 0.346 RESID 66 (D): H 8.432 8.432 7.893 0.539 RESID 67 (R): N 119.705 119.705 123.124 -3.419 RESID 67 (R): HA 4.862 4.862 4.122 0.740 RESID 67 (R): C 172.710 172.710 174.421 -1.711 RESID 67 (R): CA 53.460 53.460 56.117 -2.657 RESID 67 (R): CB 32.134 32.134 27.741 4.393 RESID 67 (R): H 7.789 7.789 7.995 -0.206 RESID 68 (P): HA 4.332 4.332 4.386 -0.054 RESID 68 (P): C 176.880 176.880 177.319 -0.439 RESID 68 (P): CA 64.468 64.468 65.190 -0.722 RESID 68 (P): CB 32.411 32.411 31.925 0.486 RESID 69 (N): N 113.699 113.699 112.506 1.193 RESID 69 (N): HA 4.872 4.872 4.637 0.235 RESID 69 (N): C 174.510 174.510 175.026 -0.516 RESID 69 (N): CA 53.187 53.187 53.925 -0.738 RESID 69 (N): CB 38.728 38.728 36.974 1.754 RESID 69 (N): H 8.485 8.485 8.924 -0.439 RESID 70 (Y): N 120.850 120.850 119.572 1.278 RESID 70 (Y): HA 4.673 4.673 4.471 0.202 RESID 70 (Y): C 175.380 175.380 175.013 0.367 RESID 70 (Y): CA 57.518 57.518 60.030 -2.512 RESID 70 (Y): CB 40.697 40.697 40.374 0.323 RESID 70 (Y): H 7.906 7.906 7.586 0.320 RESID 71 (Q): N 127.817 127.817 116.999 10.818 RESID 71 (Q): HA 3.020 3.020 4.062 -1.042 RESID 71 (Q): C 175.450 175.450 177.629 -2.179 RESID 71 (Q): CA 59.286 59.286 54.254 5.032 RESID 71 (Q): CB 25.185 25.185 29.944 -4.759 RESID 71 (Q): H 9.200 9.200 7.454 1.746 RESID 72 (F): N 121.430 121.430 118.996 2.434 RESID 72 (F): HA 5.064 5.064 4.371 0.693 RESID 72 (F): C 176.550 176.550 177.945 -1.395 RESID 72 (F): CA 52.341 52.341 59.896 -7.555 RESID 72 (F): CB 37.731 37.731 38.193 -0.462 RESID 72 (F): H 8.378 8.378 8.560 -0.182 RESID 73 (T): N 121.742 121.742 117.684 4.058 RESID 73 (T): HA 4.176 4.176 4.092 0.084 RESID 73 (T): C 175.710 175.710 175.888 -0.178 RESID 73 (T): CA 68.104 68.104 66.073 2.031 RESID 73 (T): CB 69.543 69.543 68.383 1.160 RESID 73 (T): H 8.853 8.853 8.183 0.670 RESID 74 (N): N 117.260 117.260 119.720 -2.460 RESID 74 (N): HA 5.081 5.081 4.797 0.284 RESID 74 (N): C 176.690 176.690 176.209 0.481 RESID 74 (N): CA 52.326 52.326 52.645 -0.319 RESID 74 (N): CB 39.614 39.614 38.343 1.271 RESID 74 (N): H 9.807 9.807 8.015 1.792 RESID 75 (L): N 122.386 122.386 119.990 2.396 RESID 75 (L): HA 3.455 3.455 4.099 -0.644 RESID 75 (L): C 176.090 176.090 178.045 -1.955 RESID 75 (L): CA 57.548 57.548 56.372 1.176 RESID 75 (L): CB 41.058 41.058 41.106 -0.048 RESID 75 (L): H 7.781 7.781 7.479 0.302 RESID 76 (K): N 112.361 112.361 118.337 -5.976 RESID 76 (K): HA 4.299 4.299 4.181 0.117 RESID 76 (K): C 175.780 175.780 177.668 -1.888 RESID 76 (K): CA 57.627 57.627 58.423 -0.796 RESID 76 (K): CB 31.550 31.550 32.184 -0.635 RESID 76 (K): H 7.503 7.503 7.574 -0.071 RESID 77 (A): N 123.518 123.518 122.100 1.418 RESID 77 (A): HA 4.260 4.260 4.319 -0.059 RESID 77 (A): C 178.480 178.480 177.437 1.043 RESID 77 (A): CA 53.030 53.030 53.115 -0.086 RESID 77 (A): CB 19.412 19.412 19.078 0.334 RESID 77 (A): H 7.872 7.872 7.903 -0.031 RESID 78 (A): N 120.458 120.458 119.946 0.512 RESID 78 (A): HA 4.088 4.088 4.311 -0.223 RESID 78 (A): C 174.780 174.780 176.326 -1.546 RESID 78 (A): CA 51.953 51.953 51.592 0.361 RESID 78 (A): CB 19.194 19.194 20.694 -1.500 RESID 78 (A): H 8.077 8.077 7.019 1.058 RESID 79 (K): N 116.811 116.811 116.283 0.528 RESID 79 (K): HA 4.577 4.577 4.726 -0.149 RESID 79 (K): C 176.560 176.560 176.768 -0.208 RESID 79 (K): CA 54.039 54.039 55.132 -1.093 RESID 79 (K): CB 35.860 35.860 34.429 1.431 RESID 79 (K): H 8.397 8.397 8.511 -0.114 RESID 80 (K): N 120.563 120.563 118.732 1.831 RESID 80 (K): HA 3.604 3.604 4.439 -0.835 RESID 80 (K): C 177.710 177.710 176.875 0.835 RESID 80 (K): CA 59.783 59.783 57.730 2.053 RESID 80 (K): CB 31.520 31.520 32.187 -0.667 RESID 80 (K): H 8.574 8.574 8.712 -0.138 RESID 81 (G): N 114.630 114.630 105.057 9.573 RESID 81 (G): C 174.530 174.530 174.054 0.476 RESID 81 (G): CA 45.080 45.080 44.137 0.943 RESID 81 (G): H 9.240 9.240 7.976 1.264 RESID 82 (S): N 119.022 119.022 116.499 2.523 RESID 82 (S): HA 4.285 4.285 4.492 -0.207 RESID 82 (S): C 173.990 173.990 172.839 1.151 RESID 82 (S): CA 61.863 61.863 58.275 3.588 RESID 82 (S): CB 63.409 63.409 64.763 -1.354 RESID 82 (S): H 8.610 8.610 7.654 0.956 RESID 83 (M): N 122.063 122.063 122.019 0.044 RESID 83 (M): HA 5.123 5.123 4.720 0.403 RESID 83 (M): C 176.200 176.200 174.107 2.093 RESID 83 (M): CA 53.772 53.772 54.300 -0.528 RESID 83 (M): CB 32.105 32.105 34.873 -2.768 RESID 83 (M): H 8.486 8.486 8.646 -0.160 RESID 84 (V): N 121.268 121.268 127.607 -6.339 RESID 84 (V): HA 4.438 4.438 4.244 0.194 RESID 84 (V): C 173.730 173.730 174.808 -1.078 RESID 84 (V): CA 60.769 60.769 61.215 -0.446 RESID 84 (V): CB 35.552 35.552 31.813 3.739 RESID 84 (V): H 8.784 8.784 9.136 -0.352 RESID 85 (Y): N 123.674 123.674 128.409 -4.735 RESID 85 (Y): HA 5.688 5.688 5.402 0.286 RESID 85 (Y): C 174.790 174.790 174.982 -0.192 RESID 85 (Y): CA 55.812 55.812 56.871 -1.059 RESID 85 (Y): CB 40.740 40.740 40.258 0.482 RESID 85 (Y): H 9.296 9.296 9.431 -0.135 RESID 86 (F): N 125.339 125.339 125.634 -0.295 RESID 86 (F): HA 5.997 5.997 5.328 0.669 RESID 86 (F): C 173.530 173.530 174.030 -0.500 RESID 86 (F): CA 53.702 53.702 55.741 -2.039 RESID 86 (F): CB 42.873 42.873 41.865 1.008 RESID 86 (F): H 9.665 9.665 9.365 0.300 RESID 87 (K): N 130.196 130.196 128.705 1.491 RESID 87 (K): HA 5.163 5.163 5.352 -0.189 RESID 87 (K): C 175.040 175.040 175.427 -0.387 RESID 87 (K): CA 55.362 55.362 54.980 0.382 RESID 87 (K): CB 34.381 34.381 33.852 0.529 RESID 87 (K): H 9.434 9.434 9.154 0.280 RESID 88 (V): N 121.182 121.182 119.995 1.187 RESID 88 (V): HA 4.374 4.374 4.436 -0.062 RESID 88 (V): C 175.770 175.770 175.797 -0.027 RESID 88 (V): CA 59.360 59.360 59.833 -0.473 RESID 88 (V): CB 33.952 33.952 31.562 2.390 RESID 88 (V): H 8.072 8.072 8.479 -0.407 RESID 89 (G): N 115.699 115.699 116.106 -0.407 RESID 89 (G): C 175.140 175.140 175.065 0.075 RESID 89 (G): CA 47.237 47.237 45.304 1.933 RESID 89 (G): H 9.071 9.071 8.592 0.479 RESID 90 (N): N 124.843 124.843 115.632 9.211 RESID 90 (N): HA 4.790 4.790 4.376 0.414 RESID 90 (N): C 174.960 174.960 174.373 0.587 RESID 90 (N): CA 53.126 53.126 54.932 -1.806 RESID 90 (N): CB 38.672 38.672 38.194 0.478 RESID 90 (N): H 9.015 9.015 8.662 0.353 RESID 91 (E): N 121.207 121.207 121.222 -0.015 RESID 91 (E): HA 4.614 4.614 4.360 0.254 RESID 91 (E): C 175.740 175.740 175.490 0.250 RESID 91 (E): CA 55.763 55.763 56.632 -0.869 RESID 91 (E): CB 32.505 32.505 30.537 1.968 RESID 91 (E): H 8.459 8.459 7.656 0.803 RESID 92 (T): N 120.456 120.456 119.928 0.528 RESID 92 (T): HA 4.662 4.662 4.973 -0.311 RESID 92 (T): C 174.150 174.150 173.734 0.416 RESID 92 (T): CA 62.719 62.719 61.166 1.553 RESID 92 (T): CB 69.590 69.590 70.189 -0.599 RESID 92 (T): H 8.755 8.755 8.445 0.310 RESID 93 (R): N 129.018 129.018 126.556 2.462 RESID 93 (R): HA 4.512 4.512 4.603 -0.091 RESID 93 (R): C 174.530 174.530 175.449 -0.919 RESID 93 (R): CA 56.040 56.040 53.296 2.744 RESID 93 (R): CB 32.703 32.703 31.947 0.756 RESID 93 (R): H 9.333 9.333 8.492 0.841 RESID 94 (K): N 122.361 122.361 121.826 0.535 RESID 94 (K): HA 5.116 5.116 4.823 0.293 RESID 94 (K): C 174.680 174.680 175.508 -0.828 RESID 94 (K): CA 55.194 55.194 55.614 -0.420 RESID 94 (K): CB 35.582 35.582 33.478 2.104 RESID 94 (K): H 8.415 8.415 8.439 -0.024 RESID 95 (Y): N 119.716 119.716 122.782 -3.066 RESID 95 (Y): HA 5.068 5.068 5.194 -0.126 RESID 95 (Y): C 173.340 173.340 174.581 -1.241 RESID 95 (Y): CA 55.226 55.226 56.396 -1.170 RESID 95 (Y): CB 43.500 43.500 42.214 1.286 RESID 95 (Y): H 9.063 9.063 9.179 -0.116 RESID 96 (K): N 119.676 119.676 121.937 -2.261 RESID 96 (K): HA 5.110 5.110 5.112 -0.002 RESID 96 (K): C 176.800 176.800 176.578 0.222 RESID 96 (K): CA 54.248 54.248 53.748 0.499 RESID 96 (K): CB 36.440 36.440 35.578 0.862 RESID 96 (K): H 8.997 8.997 8.868 0.129 RESID 97 (M): N 125.305 125.305 127.999 -2.694 RESID 97 (M): HA 4.566 4.566 4.758 -0.192 RESID 97 (M): C 176.090 176.090 176.644 -0.554 RESID 97 (M): CA 57.123 57.123 55.331 1.792 RESID 97 (M): CB 32.490 32.490 30.208 2.282 RESID 97 (M): H 9.234 9.234 9.149 0.085 RESID 98 (T): N 120.886 120.886 114.161 6.725 RESID 98 (T): HA 4.569 4.569 4.191 0.378 RESID 98 (T): C 173.850 173.850 175.408 -1.558 RESID 98 (T): CA 62.730 62.730 63.859 -1.129 RESID 98 (T): CB 70.844 70.844 69.261 1.583 RESID 98 (T): H 10.168 10.168 8.448 1.720 RESID 99 (S): N 115.211 115.211 117.221 -2.010 RESID 99 (S): HA 4.632 4.632 4.752 -0.120 RESID 99 (S): CA 58.227 58.227 58.139 0.088 RESID 99 (S): CB 64.728 64.728 65.926 -1.198 RESID 99 (S): H 7.853 7.853 7.729 0.124 RESID 100 (I): N 125.517 125.517 125.401 0.116 RESID 100 (I): HA 4.702 4.702 4.546 0.156 RESID 100 (I): C 175.820 175.820 175.351 0.469 RESID 100 (I): CA 61.004 61.004 60.612 0.392 RESID 100 (I): CB 41.608 41.608 39.000 2.608 RESID 100 (I): H 8.117 8.117 8.637 -0.520 RESID 101 (R): N 124.429 124.429 125.840 -1.411 RESID 101 (R): HA 4.708 4.708 4.677 0.031 RESID 101 (R): C 173.570 173.570 173.393 0.177 RESID 101 (R): CA 54.861 54.861 53.940 0.922 RESID 101 (R): CB 33.844 33.844 34.268 -0.424 RESID 101 (R): H 8.805 8.805 8.639 0.166 RESID 102 (D): N 121.743 121.743 117.766 3.977 RESID 102 (D): HA 5.265 5.265 4.911 0.354 RESID 102 (D): C 175.910 175.910 174.746 1.164 RESID 102 (D): CA 54.192 54.192 53.578 0.615 RESID 102 (D): CB 42.057 42.057 43.237 -1.180 RESID 102 (D): H 8.393 8.393 8.384 0.009 RESID 103 (V): N 123.458 123.458 121.018 2.440 RESID 103 (V): HA 4.753 4.753 4.384 0.369 RESID 103 (V): CA 60.180 60.180 59.978 0.202 RESID 103 (V): CB 34.781 34.781 34.995 -0.214 RESID 103 (V): H 9.200 9.200 7.843 1.357 RESID 105 (P): HA 4.388 4.388 4.856 -0.468 RESID 105 (P): CA 63.347 63.347 61.810 1.537 RESID 105 (P): CB 32.699 32.699 34.669 -1.970 RESID 106 (T): N 100.190 100.190 112.022 -11.832 RESID 106 (T): HA 4.258 4.258 4.447 -0.189 RESID 106 (T): C 175.040 175.040 174.862 0.178 RESID 106 (T): CA 60.672 60.672 62.760 -2.088 RESID 106 (T): CB 68.779 68.779 69.480 -0.701 RESID 106 (T): H 6.681 6.681 8.408 -1.727 RESID 107 (D): N 126.302 126.302 118.491 7.811 RESID 107 (D): HA 4.960 4.960 4.858 0.102 RESID 107 (D): C 176.660 176.660 175.542 1.118 RESID 107 (D): CA 55.029 55.029 52.434 2.595 RESID 107 (D): CB 39.480 39.480 43.493 -4.013 RESID 107 (D): H 7.671 7.671 7.600 0.071 RESID 108 (V): N 116.378 116.378 114.610 1.768 RESID 108 (V): HA 3.949 3.949 3.936 0.013 RESID 108 (V): C 177.490 177.490 176.849 0.641 RESID 108 (V): CA 63.284 63.284 63.499 -0.215 RESID 108 (V): CB 31.781 31.781 32.497 -0.716 RESID 108 (V): H 8.066 8.066 7.928 0.138 RESID 109 (E): HA 4.260 4.260 4.165 0.095 RESID 109 (E): C 176.140 176.140 177.037 -0.897 RESID 109 (E): CA 58.060 58.060 58.218 -0.158 RESID 109 (E): CB 28.643 28.643 29.718 -1.075 RESID 109 (E): H 9.121 9.121 8.145 0.976 RESID 110 (V): N 116.420 116.420 114.307 2.113 RESID 110 (V): HA 3.893 3.893 4.095 -0.202 RESID 110 (V): C 176.870 176.870 175.317 1.553 RESID 110 (V): CA 63.867 63.867 63.221 0.646 RESID 110 (V): CB 31.664 31.664 30.870 0.793 RESID 110 (V): H 7.585 7.585 7.785 -0.200 RESID 111 (L): N 119.022 119.022 121.996 -2.974 RESID 111 (L): HA 4.206 4.206 4.644 -0.438 RESID 111 (L): C 178.110 178.110 175.235 2.875 RESID 111 (L): CA 54.651 54.651 53.624 1.027 RESID 111 (L): CB 41.509 41.509 44.419 -2.910 RESID 112 (D): N 120.959 120.959 117.603 3.356 RESID 112 (D): HA 4.562 4.562 4.714 -0.152 RESID 112 (D): C 177.040 177.040 175.061 1.979 RESID 112 (D): CA 55.007 55.007 53.497 1.510 RESID 112 (D): CB 41.168 41.168 42.985 -1.817 RESID 112 (D): H 7.628 7.628 8.245 -0.617 RESID 113 (E): N 120.673 120.673 121.100 -0.427 RESID 113 (E): HA 4.638 4.638 4.600 0.038 RESID 113 (E): C 177.250 177.250 175.754 1.496 RESID 113 (E): CA 55.922 55.922 56.065 -0.143 RESID 113 (E): CB 31.638 31.638 30.215 1.423 RESID 113 (E): H 8.703 8.703 8.509 0.194 RESID 114 (Q): N 124.108 124.108 122.656 1.452 RESID 114 (Q): HA 4.357 4.357 4.483 -0.126 RESID 114 (Q): C 175.220 175.220 175.404 -0.184 RESID 114 (Q): CA 53.657 53.657 54.847 -1.190 RESID 114 (Q): CB 28.340 28.340 30.200 -1.860 RESID 114 (Q): H 8.516 8.516 8.176 0.340 RESID 115 (K): N 122.057 122.057 119.464 2.593 RESID 115 (K): HA 4.021 4.021 4.146 -0.125 RESID 115 (K): CA 57.685 57.685 56.761 0.924 RESID 115 (K): CB 32.359 32.359 32.182 0.177 RESID 115 (K): H 8.228 8.228 8.798 -0.570 RESID 116 (G): N 111.583 111.583 106.211 5.372 RESID 116 (G): C 174.220 174.220 173.859 0.361 RESID 116 (G): CA 45.392 45.392 44.621 0.771 RESID 116 (G): H 8.739 8.739 8.294 0.445 RESID 117 (K): N 119.104 119.104 120.849 -1.745 RESID 117 (K): HA 4.483 4.483 4.510 -0.027 RESID 117 (K): C 176.280 176.280 177.752 -1.472 RESID 117 (K): CA 55.070 55.070 54.962 0.109 RESID 117 (K): CB 33.843 33.843 33.409 0.434 RESID 117 (K): H 7.562 7.562 8.121 -0.559 RESID 118 (D): N 119.595 119.595 122.425 -2.830 RESID 118 (D): HA 4.581 4.581 4.363 0.218 RESID 118 (D): C 176.570 176.570 177.241 -0.671 RESID 118 (D): CA 54.828 54.828 57.372 -2.544 RESID 118 (D): CB 41.630 41.630 40.952 0.678 RESID 118 (D): H 8.163 8.163 8.664 -0.501 RESID 119 (K): N 121.920 121.920 120.389 1.531 RESID 119 (K): HA 4.652 4.652 4.526 0.126 RESID 119 (K): C 175.840 175.840 175.880 -0.040 RESID 119 (K): CA 58.059 58.059 55.607 2.452 RESID 119 (K): CB 32.959 32.959 31.300 1.659 RESID 119 (K): H 8.935 8.935 8.219 0.716 RESID 120 (Q): N 116.152 116.152 121.877 -5.725 RESID 120 (Q): HA 5.746 5.746 4.320 1.426 RESID 120 (Q): C 174.440 174.440 174.555 -0.115 RESID 120 (Q): CA 53.930 53.930 55.384 -1.454 RESID 120 (Q): CB 34.366 34.366 29.506 4.860 RESID 120 (Q): H 9.537 9.537 8.093 1.444 RESID 121 (L): N 121.469 121.469 126.708 -5.239 RESID 121 (L): HA 5.266 5.266 4.774 0.492 RESID 121 (L): C 176.490 176.490 175.288 1.202 RESID 121 (L): CA 52.743 52.743 53.419 -0.676 RESID 121 (L): CB 45.256 45.256 44.569 0.687 RESID 121 (L): H 8.921 8.921 8.271 0.650 RESID 122 (T): N 120.027 120.027 124.665 -4.638 RESID 122 (T): HA 4.549 4.549 4.566 -0.017 RESID 122 (T): C 173.350 173.350 173.193 0.157 RESID 122 (T): CA 62.453 62.453 62.118 0.335 RESID 122 (T): CB 69.386 69.386 68.651 0.735 RESID 122 (T): H 8.981 8.981 8.376 0.605 RESID 123 (L): N 127.519 127.519 129.962 -2.443 RESID 123 (L): HA 5.304 5.304 4.294 1.010 RESID 123 (L): C 175.880 175.880 175.803 0.077 RESID 123 (L): CA 52.777 52.777 54.486 -1.709 RESID 123 (L): CB 41.165 41.165 40.862 0.303 RESID 123 (L): H 9.465 9.465 9.010 0.455 RESID 124 (I): N 123.708 123.708 126.713 -3.005 RESID 124 (I): HA 4.986 4.986 4.469 0.517 RESID 124 (I): C 177.140 177.140 175.638 1.502 RESID 124 (I): CA 60.141 60.141 60.849 -0.708 RESID 124 (I): CB 42.304 42.304 37.497 4.807 RESID 124 (I): H 9.267 9.267 9.101 0.166 RESID 125 (T): N 116.782 116.782 125.321 -8.539 RESID 125 (T): HA 5.172 5.172 4.926 0.246 RESID 125 (T): C 174.550 174.550 174.689 -0.139 RESID 125 (T): CA 59.877 59.877 61.883 -2.006 RESID 125 (T): CB 70.597 70.597 68.654 1.943 RESID 125 (T): H 8.831 8.831 8.977 -0.146 RESID 126 (C): N 120.923 120.923 128.302 -7.379 RESID 126 (C): HA 4.542 4.542 4.670 -0.128 RESID 126 (C): C 172.560 172.560 174.212 -1.652 RESID 126 (C): CA 55.046 55.046 60.779 -5.733 RESID 126 (C): CB 41.712 41.712 26.490 15.222 RESID 126 (C): H 8.194 8.194 9.068 -0.874 RESID 127 (D): N 120.945 120.945 122.956 -2.011 RESID 127 (D): HA 5.332 5.332 4.978 0.354 RESID 127 (D): C 174.530 174.530 175.227 -0.697 RESID 127 (D): CA 52.913 52.913 52.886 0.027 RESID 127 (D): CB 45.333 45.333 44.360 0.973 RESID 127 (D): H 8.829 8.829 8.867 -0.038 RESID 128 (D): N 120.123 120.123 118.394 1.729 RESID 128 (D): HA 4.360 4.360 4.299 0.061 RESID 128 (D): C 174.820 174.820 174.867 -0.047 RESID 128 (D): CA 54.949 54.949 55.440 -0.491 RESID 128 (D): CB 39.459 39.459 39.971 -0.512 RESID 128 (D): H 9.271 9.271 8.903 0.368 RESID 129 (Y): N 123.570 123.570 115.927 7.643 RESID 129 (Y): HA 3.753 3.753 5.183 -1.430 RESID 129 (Y): C 175.320 175.320 174.715 0.605 RESID 129 (Y): CA 59.258 59.258 56.238 3.020 RESID 129 (Y): CB 36.106 36.106 39.484 -3.378 RESID 129 (Y): H 8.498 8.498 8.191 0.307 RESID 130 (N): N 128.701 128.701 119.830 8.871 RESID 130 (N): HA 4.491 4.491 4.547 -0.056 RESID 130 (N): C 174.820 174.820 175.219 -0.399 RESID 130 (N): CA 51.459 51.459 52.600 -1.141 RESID 130 (N): CB 38.788 38.788 40.683 -1.895 RESID 130 (N): H 8.019 8.019 8.244 -0.225 RESID 131 (E): N 123.511 123.511 125.550 -2.039 RESID 131 (E): HA 3.685 3.685 4.068 -0.383 RESID 131 (E): C 177.710 177.710 177.011 0.699 RESID 131 (E): CA 58.127 58.127 58.925 -0.798 RESID 131 (E): CB 29.414 29.414 29.461 -0.047 RESID 131 (E): H 8.694 8.694 8.576 0.118 RESID 132 (K): N 118.025 118.025 118.771 -0.746 RESID 132 (K): HA 4.129 4.129 4.112 0.017 RESID 132 (K): C 178.440 178.440 177.963 0.477 RESID 132 (K): CA 58.172 58.172 58.224 -0.052 RESID 132 (K): CB 32.291 32.291 32.574 -0.283 RESID 132 (K): H 8.108 8.108 7.679 0.429 RESID 133 (T): N 106.535 106.535 110.787 -4.252 RESID 133 (T): HA 4.261 4.261 4.353 -0.092 RESID 133 (T): C 176.430 176.430 174.496 1.934 RESID 133 (T): CA 61.154 61.154 61.096 0.058 RESID 133 (T): CB 69.668 69.668 69.890 -0.222 RESID 133 (T): H 7.139 7.139 8.680 -1.541 RESID 134 (G): N 111.728 111.728 111.464 0.264 RESID 134 (G): C 173.740 173.740 173.909 -0.169 RESID 134 (G): CA 45.836 45.836 45.262 0.574 RESID 134 (G): H 8.343 8.343 7.738 0.605 RESID 135 (V): N 116.553 116.553 119.744 -3.191 RESID 135 (V): HA 4.249 4.249 4.107 0.142 RESID 135 (V): C 174.850 174.850 175.473 -0.623 RESID 135 (V): CA 60.267 60.267 60.953 -0.686 RESID 135 (V): CB 35.118 35.118 33.786 1.332 RESID 135 (V): H 6.845 6.845 7.551 -0.706 RESID 136 (W): N 125.632 125.632 124.427 1.205 RESID 136 (W): HA 4.437 4.437 5.238 -0.801 RESID 136 (W): C 175.910 175.910 175.863 0.047 RESID 136 (W): CA 57.060 57.060 53.580 3.480 RESID 136 (W): CB 29.174 29.174 27.584 1.590 RESID 136 (W): H 8.546 8.546 8.554 -0.008 RESID 137 (E): N 123.199 123.199 123.829 -0.630 RESID 137 (E): HA 4.255 4.255 4.455 -0.200 RESID 137 (E): C 175.840 175.840 177.042 -1.202 RESID 137 (E): CA 58.699 58.699 59.426 -0.727 RESID 137 (E): CB 30.366 30.366 30.184 0.182 RESID 137 (E): H 8.371 8.371 8.403 -0.032 RESID 138 (K): N 118.299 118.299 117.351 0.948 RESID 138 (K): HA 4.910 4.910 5.106 -0.196 RESID 138 (K): C 177.520 177.520 175.777 1.743 RESID 138 (K): CA 55.263 55.263 55.167 0.096 RESID 138 (K): CB 35.856 35.856 35.128 0.728 RESID 138 (K): H 8.423 8.423 7.798 0.625 RESID 139 (R): N 123.393 123.393 122.128 1.265 RESID 139 (R): HA 5.260 5.260 4.867 0.393 RESID 139 (R): C 175.220 175.220 174.542 0.678 RESID 139 (R): CA 54.803 54.803 54.481 0.322 RESID 139 (R): CB 35.882 35.882 31.384 4.498 RESID 139 (R): H 8.655 8.655 8.643 0.012 RESID 140 (K): HA 4.929 4.929 4.189 0.740 RESID 140 (K): C 174.760 174.760 175.266 -0.506 RESID 140 (K): CA 55.507 55.507 55.893 -0.386 RESID 140 (K): CB 35.856 35.856 32.254 3.602 RESID 140 (K): H 8.420 8.420 8.979 -0.559 RESID 141 (I): N 118.091 118.091 127.781 -9.690 RESID 141 (I): HA 5.385 5.385 4.025 1.360 RESID 141 (I): C 173.910 173.910 174.648 -0.738 RESID 141 (I): CA 58.544 58.544 59.244 -0.700 RESID 141 (I): CB 40.349 40.349 36.117 4.232 RESID 141 (I): H 8.837 8.837 8.259 0.578 RESID 142 (F): N 125.366 125.366 128.203 -2.837 RESID 142 (F): HA 4.901 4.901 4.803 0.099 RESID 142 (F): C 174.680 174.680 175.111 -0.431 RESID 142 (F): CA 55.861 55.861 56.485 -0.624 RESID 142 (F): CB 39.423 39.423 38.742 0.681 RESID 142 (F): H 9.389 9.389 8.721 0.668 RESID 143 (V): N 123.641 123.641 125.713 -2.072 RESID 143 (V): HA 4.904 4.904 4.299 0.605 RESID 143 (V): C 174.780 174.780 174.631 0.149 RESID 143 (V): CA 61.262 61.262 61.673 -0.411 RESID 143 (V): CB 33.464 33.464 30.734 2.730 RESID 143 (V): H 9.194 9.194 8.841 0.353 RESID 144 (A): N 131.115 131.115 131.863 -0.748 RESID 144 (A): HA 5.314 5.314 5.370 -0.056 RESID 144 (A): C 175.610 175.610 176.466 -0.856 RESID 144 (A): CA 49.848 49.848 50.045 -0.197 RESID 144 (A): CB 22.243 22.243 21.044 1.199 RESID 144 (A): H 9.148 9.148 8.885 0.263 RESID 145 (T): N 118.525 118.525 119.524 -0.999 RESID 145 (T): HA 4.980 4.980 4.709 0.271 RESID 145 (T): C 174.760 174.760 174.077 0.683 RESID 145 (T): CA 62.232 62.232 60.381 1.851 RESID 145 (T): CB 70.337 70.337 71.556 -1.219 RESID 145 (T): H 8.705 8.705 8.471 0.234 RESID 146 (E): N 128.082 128.082 126.935 1.147 RESID 146 (E): HA 4.148 4.148 4.189 -0.041 RESID 146 (E): C 175.630 175.630 175.822 -0.192 RESID 146 (E): CA 57.610 57.610 57.576 0.034 RESID 146 (E): CB 30.350 30.350 29.946 0.404 RESID 146 (E): H 9.217 9.217 8.203 1.014 RESID 147 (V): N 124.620 124.620 125.858 -1.238 RESID 147 (V): HA 4.252 4.252 4.218 0.034 RESID 147 (V): C 174.650 174.650 175.408 -0.758 RESID 147 (V): CA 61.006 61.006 60.390 0.616 RESID 147 (V): CB 33.785 33.785 32.957 0.828 RESID 147 (V): H 8.184 8.184 8.544 -0.360 N HA C CA CB H RESID 3 (A): 1.426 -0.245 2.106 0.688 -1.975 0.627 RESID 4 (K): 1.402 0.120 ----- -0.229 0.340 0.082 RESID 5 (P): ----- 0.088 -0.318 -0.146 0.072 ----- RESID 6 (Q): -4.723 0.058 -0.686 -0.857 2.371 -0.032 RESID 7 (I): -1.755 0.087 ----- -0.698 1.654 0.101 RESID 8 (P): ----- -0.503 0.812 2.505 -0.612 ----- RESID 9 (K): 2.146 -0.114 1.349 0.182 0.035 0.054 RESID 10 (D): -1.023 -0.165 0.760 -1.081 -1.189 -0.561 RESID 11 (K): 5.137 -0.608 -1.160 1.308 -1.264 0.111 RESID 12 (S): -1.712 0.077 -0.094 0.363 1.300 0.879 RESID 13 (K): 1.857 0.112 -1.035 -1.262 0.866 -0.109 RESID 14 (V): -5.881 -0.991 1.117 2.614 0.650 -0.828 RESID 15 (A): -3.495 -0.129 0.403 -0.921 1.838 0.877 RESID 16 (G): 0.907 ----- -1.529 0.733 ----- 0.003 RESID 17 (Y): -5.917 0.419 0.126 0.380 2.377 -0.149 RESID 18 (I): -3.801 0.399 -1.306 -1.952 1.917 0.906 RESID 19 (E): -3.364 0.150 0.528 -0.481 0.937 -0.059 RESID 20 (I): -3.816 0.041 ----- 0.218 0.423 -0.335 RESID 21 (P): ----- 0.285 1.776 0.494 0.207 ----- RESID 22 (D): 1.181 -0.033 -0.086 0.776 -0.175 0.998 RESID 23 (A): -1.372 0.115 -0.234 -0.625 1.844 0.081 RESID 24 (D): 1.304 0.072 -0.676 0.428 0.034 0.368 RESID 25 (I): -2.785 0.602 1.477 -0.176 1.794 -0.802 RESID 26 (K): 4.849 -0.006 0.271 1.347 -0.134 0.956 RESID 27 (E): -0.529 0.389 ----- -0.413 1.721 0.935 RESID 28 (P): ----- 0.201 -0.777 -0.812 1.100 ----- RESID 29 (V): -4.317 0.133 -0.167 -1.610 1.892 -0.336 RESID 30 (Y): -0.124 -0.701 ----- 2.170 -1.516 0.281 RESID 31 (P): ----- -0.512 -1.791 1.420 -0.509 ----- RESID 32 (G): -0.612 ----- 1.265 -0.667 ----- 0.539 RESID 33 (P): ----- -0.673 -0.036 0.103 1.897 ----- RESID 34 (A): 0.320 -0.028 -0.746 -0.754 -0.272 -0.952 RESID 35 (T): -2.379 -0.149 ----- 0.921 -1.809 -0.067 RESID 36 (P): ----- -0.134 0.210 1.130 -0.355 ----- RESID 37 (E): -3.041 -0.109 0.474 0.441 0.031 -0.384 RESID 38 (Q): 2.871 0.260 0.379 -0.628 0.033 0.250 RESID 39 (L): -1.390 0.247 0.805 -0.782 0.650 -0.014 RESID 40 (N): -0.860 0.120 0.838 -0.651 -0.310 -0.273 RESID 41 (R): 3.443 -0.320 0.502 1.412 -2.102 0.136 RESID 42 (G): -0.456 ----- -0.985 0.557 ----- 0.314 RESID 43 (V): -4.061 -0.787 0.597 1.898 -3.084 0.545 RESID 44 (S): -0.832 -0.056 0.312 1.818 2.359 -0.262 RESID 45 (F): 1.062 0.211 0.052 1.199 -2.074 -0.415 RESID 46 (A): -0.796 -0.767 3.308 4.203 -1.606 -1.100 RESID 47 (E): -3.181 0.095 0.257 -0.765 1.517 0.875 RESID 48 (E): -2.208 -0.643 -0.218 0.802 0.954 0.367 RESID 49 (N): -4.387 0.371 -1.204 -2.725 -1.284 0.075 RESID 50 (E): 5.636 0.251 -0.935 -1.646 1.234 -1.364 RESID 51 (S): 6.191 -0.029 0.006 -1.537 1.190 1.833 RESID 52 (L): 1.732 -0.003 0.371 0.073 -1.894 0.069 RESID 53 (D): 1.146 0.399 0.065 -0.756 0.700 0.145 RESID 54 (D): 4.958 -0.223 -0.681 1.280 -1.833 -0.072 RESID 55 (Q): 2.139 -0.260 -0.754 2.430 -3.014 ----- RESID 56 (N): -5.592 0.025 0.640 -1.732 -0.762 0.648 RESID 57 (I): 5.326 0.045 0.045 0.424 -0.159 0.492 RESID 58 (S): 0.569 1.125 0.904 0.103 0.602 -0.347 RESID 59 (I): -1.229 -0.312 -1.516 1.147 2.092 0.311 RESID 60 (A): -0.074 0.510 -1.909 -0.601 2.431 0.030 RESID 61 (G): -8.940 ----- -0.435 0.538 ----- -1.178 RESID 62 (H): 4.427 -0.797 1.239 1.791 -0.025 1.150 RESID 63 (T): 11.507 0.246 -0.536 -2.264 -1.926 ----- RESID 64 (F): 1.367 0.340 1.103 -0.571 0.112 0.644 RESID 65 (I): 2.287 0.092 -0.034 0.016 0.437 1.458 RESID 66 (D): -3.069 -0.059 0.389 0.003 0.346 0.539 RESID 67 (R): -3.419 0.740 -1.711 -2.657 4.393 -0.206 RESID 68 (P): ----- -0.054 -0.439 -0.722 0.486 ----- RESID 69 (N): 1.193 0.235 -0.516 -0.738 1.754 -0.439 RESID 70 (Y): 1.278 0.202 0.367 -2.512 0.323 0.320 RESID 71 (Q): 10.818 -1.042 -2.179 5.032 -4.759 1.746 RESID 72 (F): 2.434 0.693 -1.395 -7.555 -0.462 -0.182 RESID 73 (T): 4.058 0.084 -0.178 2.031 1.160 0.670 RESID 74 (N): -2.460 0.284 0.481 -0.319 1.271 1.792 RESID 75 (L): 2.396 -0.644 -1.955 1.176 -0.048 0.302 RESID 76 (K): -5.976 0.117 -1.888 -0.796 -0.635 -0.071 RESID 77 (A): 1.418 -0.059 1.043 -0.086 0.334 -0.031 RESID 78 (A): 0.512 -0.223 -1.546 0.361 -1.500 1.058 RESID 79 (K): 0.528 -0.149 -0.208 -1.093 1.431 -0.114 RESID 80 (K): 1.831 -0.835 0.835 2.053 -0.667 -0.138 RESID 81 (G): 9.573 ----- 0.476 0.943 ----- 1.264 RESID 82 (S): 2.523 -0.207 1.151 3.588 -1.354 0.956 RESID 83 (M): 0.044 0.403 2.093 -0.528 -2.768 -0.160 RESID 84 (V): -6.339 0.194 -1.078 -0.446 3.739 -0.352 RESID 85 (Y): -4.735 0.286 -0.192 -1.059 0.482 -0.135 RESID 86 (F): -0.295 0.669 -0.500 -2.039 1.008 0.300 RESID 87 (K): 1.491 -0.189 -0.387 0.382 0.529 0.280 RESID 88 (V): 1.187 -0.062 -0.027 -0.473 2.390 -0.407 RESID 89 (G): -0.407 ----- 0.075 1.933 ----- 0.479 RESID 90 (N): 9.211 0.414 0.587 -1.806 0.478 0.353 RESID 91 (E): -0.015 0.254 0.250 -0.869 1.968 0.803 RESID 92 (T): 0.528 -0.311 0.416 1.553 -0.599 0.310 RESID 93 (R): 2.462 -0.091 -0.919 2.744 0.756 0.841 RESID 94 (K): 0.535 0.293 -0.828 -0.420 2.104 -0.024 RESID 95 (Y): -3.066 -0.126 -1.241 -1.170 1.286 -0.116 RESID 96 (K): -2.261 -0.002 0.222 0.499 0.862 0.129 RESID 97 (M): -2.694 -0.192 -0.554 1.792 2.282 0.085 RESID 98 (T): 6.725 0.378 -1.558 -1.129 1.583 1.720 RESID 99 (S): -2.010 -0.120 ----- 0.088 -1.198 0.124 RESID 100 (I): 0.116 0.156 0.469 0.392 2.608 -0.520 RESID 101 (R): -1.411 0.031 0.177 0.922 -0.424 0.166 RESID 102 (D): 3.977 0.354 1.164 0.615 -1.180 0.009 RESID 103 (V): 2.440 0.369 ----- 0.202 -0.214 1.357 RESID 105 (P): ----- -0.468 ----- 1.537 -1.970 ----- RESID 106 (T): -11.832 -0.189 0.178 -2.088 -0.701 -1.727 RESID 107 (D): 7.811 0.102 1.118 2.595 -4.013 0.071 RESID 108 (V): 1.768 0.013 0.641 -0.215 -0.716 0.138 RESID 109 (E): ----- 0.095 -0.897 -0.158 -1.075 0.976 RESID 110 (V): 2.113 -0.202 1.553 0.646 0.793 -0.200 RESID 111 (L): -2.974 -0.438 2.875 1.027 -2.910 ----- RESID 112 (D): 3.356 -0.152 1.979 1.510 -1.817 -0.617 RESID 113 (E): -0.427 0.038 1.496 -0.143 1.423 0.194 RESID 114 (Q): 1.452 -0.126 -0.184 -1.190 -1.860 0.340 RESID 115 (K): 2.593 -0.125 ----- 0.924 0.177 -0.570 RESID 116 (G): 5.372 ----- 0.361 0.771 ----- 0.445 RESID 117 (K): -1.745 -0.027 -1.472 0.109 0.434 -0.559 RESID 118 (D): -2.830 0.218 -0.671 -2.544 0.678 -0.501 RESID 119 (K): 1.531 0.126 -0.040 2.452 1.659 0.716 RESID 120 (Q): -5.725 1.426 -0.115 -1.454 4.860 1.444 RESID 121 (L): -5.239 0.492 1.202 -0.676 0.687 0.650 RESID 122 (T): -4.638 -0.017 0.157 0.335 0.735 0.605 RESID 123 (L): -2.443 1.010 0.077 -1.709 0.303 0.455 RESID 124 (I): -3.005 0.517 1.502 -0.708 4.807 0.166 RESID 125 (T): -8.539 0.246 -0.139 -2.006 1.943 -0.146 RESID 126 (C): -7.379 -0.128 -1.652 -5.733 15.222 -0.874 RESID 127 (D): -2.011 0.354 -0.697 0.027 0.973 -0.038 RESID 128 (D): 1.729 0.061 -0.047 -0.491 -0.512 0.368 RESID 129 (Y): 7.643 -1.430 0.605 3.020 -3.378 0.307 RESID 130 (N): 8.871 -0.056 -0.399 -1.141 -1.895 -0.225 RESID 131 (E): -2.039 -0.383 0.699 -0.798 -0.047 0.118 RESID 132 (K): -0.746 0.017 0.477 -0.052 -0.283 0.429 RESID 133 (T): -4.252 -0.092 1.934 0.058 -0.222 -1.541 RESID 134 (G): 0.264 ----- -0.169 0.574 ----- 0.605 RESID 135 (V): -3.191 0.142 -0.623 -0.686 1.332 -0.706 RESID 136 (W): 1.205 -0.801 0.047 3.480 1.590 -0.008 RESID 137 (E): -0.630 -0.200 -1.202 -0.727 0.182 -0.032 RESID 138 (K): 0.948 -0.196 1.743 0.096 0.728 0.625 RESID 139 (R): 1.265 0.393 0.678 0.322 4.498 0.012 RESID 140 (K): ----- 0.740 -0.506 -0.386 3.602 -0.559 RESID 141 (I): -9.690 1.360 -0.738 -0.700 4.232 0.578 RESID 142 (F): -2.837 0.099 -0.431 -0.624 0.681 0.668 RESID 143 (V): -2.072 0.605 0.149 -0.411 2.730 0.353 RESID 144 (A): -0.748 -0.056 -0.856 -0.197 1.199 0.263 RESID 145 (T): -0.999 0.271 0.683 1.851 -1.219 0.234 RESID 146 (E): 1.147 -0.041 -0.192 0.034 0.404 1.014 RESID 147 (V): -1.238 0.034 -0.758 0.616 0.828 -0.360 DATA CS_STAT_INFO N RMS: 3.979 ppm Count: 133 Average Difference: 0.139 +/- 3.991 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 153 Average Difference: 0.008 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 135 Average Difference: -0.030 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.590 ppm Count: 145 Average Difference: -0.053 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 2.179 ppm Count: 137 Average Difference: -0.462 +/- 2.137 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 132 Average Difference: -0.177 +/- 0.645 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.167 0.201 RESID 2 (Q): C 175.240 175.240 173.933 1.307 RESID 2 (Q): CA 55.688 55.688 56.035 -0.347 RESID 2 (Q): CB 29.642 29.642 28.470 1.172 RESID 3 (A): N 126.679 126.679 125.202 1.477 RESID 3 (A): HA 4.311 4.311 4.525 -0.214 RESID 3 (A): C 177.330 177.330 176.118 1.212 RESID 3 (A): CA 52.309 52.309 51.778 0.531 RESID 3 (A): CB 19.368 19.368 21.071 -1.703 RESID 3 (A): H 8.499 8.499 7.981 0.518 RESID 4 (K): N 122.322 122.322 123.586 -1.264 RESID 4 (K): HA 4.563 4.563 4.593 -0.030 RESID 4 (K): CA 54.090 54.090 53.860 0.230 RESID 4 (K): CB 32.376 32.376 32.433 -0.057 RESID 4 (K): H 8.319 8.319 8.547 -0.228 RESID 5 (P): HA 4.440 4.440 4.267 0.173 RESID 5 (P): C 175.750 175.750 175.269 0.481 RESID 5 (P): CA 63.027 63.027 63.558 -0.531 RESID 5 (P): CB 32.097 32.097 32.123 -0.026 RESID 6 (Q): N 118.538 118.538 123.004 -4.466 RESID 6 (Q): HA 4.575 4.575 4.631 -0.056 RESID 6 (Q): C 175.530 175.530 176.002 -0.472 RESID 6 (Q): CA 54.046 54.046 54.769 -0.723 RESID 6 (Q): CB 32.079 32.079 31.145 0.934 RESID 6 (Q): H 8.300 8.300 8.192 0.108 RESID 7 (I): N 125.023 125.023 125.472 -0.449 RESID 7 (I): HA 4.251 4.251 4.282 -0.031 RESID 7 (I): CA 60.105 60.105 60.306 -0.201 RESID 7 (I): CB 38.994 38.994 37.714 1.280 RESID 7 (I): H 8.583 8.583 8.506 0.077 RESID 8 (P): HA 4.259 4.259 4.741 -0.482 RESID 8 (P): C 176.970 176.970 175.860 1.110 RESID 8 (P): CA 64.933 64.933 62.334 2.599 RESID 8 (P): CB 32.197 32.197 32.646 -0.449 RESID 9 (K): N 119.660 119.660 116.319 3.341 RESID 9 (K): HA 4.270 4.270 4.406 -0.136 RESID 9 (K): C 177.250 177.250 175.437 1.813 RESID 9 (K): CA 56.435 56.435 55.893 0.542 RESID 9 (K): CB 32.530 32.530 32.975 -0.445 RESID 9 (K): H 8.225 8.225 8.142 0.083 RESID 10 (D): N 118.815 118.815 122.214 -3.399 RESID 10 (D): HA 4.604 4.604 4.771 -0.167 RESID 10 (D): C 176.650 176.650 176.466 0.184 RESID 10 (D): CA 53.190 53.190 53.550 -0.360 RESID 10 (D): CB 41.349 41.349 42.746 -1.397 RESID 10 (D): H 7.431 7.431 8.079 -0.648 RESID 11 (K): N 124.165 124.165 123.396 0.769 RESID 11 (K): HA 3.907 3.907 4.287 -0.380 RESID 11 (K): C 175.770 175.770 176.780 -1.010 RESID 11 (K): CA 58.103 58.103 56.768 1.335 RESID 11 (K): CB 31.758 31.758 31.731 0.027 RESID 11 (K): H 8.493 8.493 8.626 -0.133 RESID 12 (S): N 111.394 111.394 113.355 -1.961 RESID 12 (S): HA 4.303 4.303 4.480 -0.177 RESID 12 (S): C 174.080 174.080 174.016 0.064 RESID 12 (S): CA 58.527 58.527 57.308 1.219 RESID 12 (S): CB 64.762 64.762 62.729 2.033 RESID 12 (S): H 8.678 8.678 8.092 0.586 RESID 13 (K): N 124.407 124.407 123.377 1.030 RESID 13 (K): HA 4.517 4.517 4.463 0.054 RESID 13 (K): C 174.050 174.050 175.047 -0.997 RESID 13 (K): CA 54.713 54.713 54.887 -0.174 RESID 13 (K): CB 33.820 33.820 32.861 0.959 RESID 13 (K): H 7.620 7.620 7.623 -0.003 RESID 14 (V): N 119.792 119.792 125.845 -6.053 RESID 14 (V): HA 2.900 2.900 3.667 -0.767 RESID 14 (V): C 176.720 176.720 175.091 1.629 RESID 14 (V): CA 63.991 63.991 61.129 2.862 RESID 14 (V): CB 32.697 32.697 31.901 0.796 RESID 14 (V): H 7.821 7.821 8.647 -0.826 RESID 15 (A): N 128.347 128.347 129.961 -1.614 RESID 15 (A): HA 4.401 4.401 4.441 -0.040 RESID 15 (A): C 176.960 176.960 176.375 0.585 RESID 15 (A): CA 52.340 52.340 53.190 -0.850 RESID 15 (A): CB 21.979 21.979 19.888 2.091 RESID 15 (A): H 9.307 9.307 8.339 0.968 RESID 16 (G): N 104.404 104.404 103.311 1.093 RESID 16 (G): C 170.170 170.170 171.437 -1.267 RESID 16 (G): CA 45.522 45.522 45.320 0.202 RESID 16 (G): H 7.405 7.405 7.161 0.244 RESID 17 (Y): N 117.528 117.528 119.286 -1.758 RESID 17 (Y): HA 5.285 5.285 5.010 0.275 RESID 17 (Y): C 174.370 174.370 174.263 0.107 RESID 17 (Y): CA 57.439 57.439 57.629 -0.190 RESID 17 (Y): CB 42.924 42.924 42.247 0.677 RESID 17 (Y): H 8.917 8.917 8.913 0.004 RESID 18 (I): N 123.131 123.131 126.801 -3.670 RESID 18 (I): HA 5.575 5.575 5.004 0.571 RESID 18 (I): C 172.860 172.860 174.084 -1.224 RESID 18 (I): CA 57.480 57.480 59.553 -2.073 RESID 18 (I): CB 42.581 42.581 39.896 2.685 RESID 18 (I): H 9.468 9.468 8.716 0.752 RESID 19 (E): N 126.401 126.401 130.060 -3.659 RESID 19 (E): HA 5.481 5.481 5.269 0.212 RESID 19 (E): C 175.910 175.910 175.423 0.487 RESID 19 (E): CA 54.340 54.340 54.759 -0.419 RESID 19 (E): CB 33.870 33.870 32.361 1.509 RESID 19 (E): H 9.336 9.336 9.378 -0.042 RESID 20 (I): N 121.571 121.571 125.861 -4.290 RESID 20 (I): HA 4.995 4.995 4.965 0.030 RESID 20 (I): CA 58.423 58.423 58.221 0.202 RESID 20 (I): CB 39.658 39.658 39.093 0.565 RESID 20 (I): H 8.791 8.791 9.082 -0.290 RESID 21 (P): HA 4.597 4.597 4.306 0.291 RESID 21 (P): C 180.260 180.260 178.691 1.569 RESID 21 (P): CA 66.040 66.040 65.702 0.338 RESID 21 (P): CB 32.103 32.103 31.930 0.173 RESID 22 (D): N 118.233 118.233 118.351 -0.118 RESID 22 (D): HA 4.430 4.430 4.455 -0.025 RESID 22 (D): C 175.920 175.920 176.421 -0.501 RESID 22 (D): CA 56.904 56.904 56.584 0.320 RESID 22 (D): CB 40.129 40.129 40.409 -0.280 RESID 22 (D): H 9.847 9.847 8.505 1.342 RESID 23 (A): N 117.465 117.465 118.712 -1.247 RESID 23 (A): HA 4.514 4.514 4.345 0.169 RESID 23 (A): C 175.850 175.850 176.359 -0.509 RESID 23 (A): CA 50.045 50.045 50.716 -0.671 RESID 23 (A): CB 21.971 21.971 20.332 1.639 RESID 23 (A): H 7.499 7.499 7.304 0.195 RESID 24 (D): N 119.319 119.319 117.513 1.806 RESID 24 (D): HA 4.317 4.317 4.288 0.029 RESID 24 (D): C 174.610 174.610 175.311 -0.701 RESID 24 (D): CA 55.609 55.609 55.308 0.301 RESID 24 (D): CB 39.919 39.919 39.974 -0.055 RESID 24 (D): H 8.103 8.103 7.773 0.330 RESID 25 (I): N 116.375 116.375 118.633 -2.258 RESID 25 (I): HA 4.414 4.414 4.063 0.351 RESID 25 (I): C 176.540 176.540 174.589 1.951 RESID 25 (I): CA 60.980 60.980 61.181 -0.201 RESID 25 (I): CB 40.753 40.753 38.837 1.915 RESID 25 (I): H 7.081 7.081 8.018 -0.937 RESID 26 (K): N 133.878 133.878 129.045 4.833 RESID 26 (K): HA 5.072 5.072 4.819 0.253 RESID 26 (K): C 175.010 175.010 174.920 0.090 RESID 26 (K): CA 56.936 56.936 55.918 1.018 RESID 26 (K): CB 33.730 33.730 33.480 0.250 RESID 26 (K): H 9.440 9.440 8.904 0.536 RESID 27 (E): N 123.836 123.836 123.678 0.158 RESID 27 (E): HA 5.242 5.242 5.039 0.203 RESID 27 (E): CA 52.440 52.440 52.900 -0.460 RESID 27 (E): CB 34.397 34.397 33.409 0.988 RESID 27 (E): H 8.941 8.941 8.435 0.506 RESID 28 (P): HA 4.269 4.269 3.799 0.470 RESID 28 (P): C 174.590 174.590 175.437 -0.847 RESID 28 (P): CA 61.601 61.601 62.160 -0.559 RESID 28 (P): CB 32.693 32.693 31.906 0.787 RESID 29 (V): N 120.301 120.301 122.019 -1.718 RESID 29 (V): HA 4.224 4.224 4.456 -0.232 RESID 29 (V): C 174.930 174.930 174.698 0.232 RESID 29 (V): CA 60.019 60.019 61.401 -1.383 RESID 29 (V): CB 33.542 33.542 32.613 0.929 RESID 29 (V): H 8.235 8.235 8.450 -0.214 RESID 30 (Y): N 127.543 127.543 126.116 1.427 RESID 30 (Y): HA 4.657 4.657 5.366 -0.709 RESID 30 (Y): CA 57.678 57.678 54.940 2.738 RESID 30 (Y): CB 38.442 38.442 40.908 -2.466 RESID 30 (Y): H 9.292 9.292 9.158 0.134 RESID 31 (P): HA 4.501 4.501 4.713 -0.212 RESID 31 (P): C 174.470 174.470 175.965 -1.495 RESID 31 (P): CA 63.901 63.901 62.314 1.587 RESID 31 (P): CB 33.651 33.651 33.791 -0.140 RESID 32 (G): N 106.993 106.993 107.219 -0.226 RESID 32 (G): C 172.720 172.720 171.489 1.231 RESID 32 (G): CA 44.575 44.575 44.514 0.061 RESID 32 (G): H 8.701 8.701 7.830 0.871 RESID 33 (P): HA 4.037 4.037 4.296 -0.259 RESID 33 (P): C 176.030 176.030 176.171 -0.141 RESID 33 (P): CA 61.581 61.581 62.590 -1.009 RESID 33 (P): CB 35.019 35.019 31.873 3.146 RESID 34 (A): N 123.690 123.690 128.173 -4.483 RESID 34 (A): HA 4.280 4.280 4.268 0.012 RESID 34 (A): C 176.520 176.520 177.529 -1.009 RESID 34 (A): CA 51.693 51.693 52.925 -1.232 RESID 34 (A): CB 17.899 17.899 18.905 -1.006 RESID 34 (A): H 7.422 7.422 8.499 -1.077 RESID 35 (T): N 113.816 113.816 115.675 -1.859 RESID 35 (T): HA 4.673 4.673 4.761 -0.088 RESID 35 (T): CA 59.592 59.592 58.782 0.810 RESID 35 (T): CB 68.387 68.387 69.674 -1.286 RESID 35 (T): H 7.732 7.732 7.957 -0.225 RESID 36 (P): HA 4.219 4.219 4.184 0.035 RESID 36 (P): C 178.690 178.690 178.641 0.049 RESID 36 (P): CA 66.303 66.303 65.620 0.684 RESID 36 (P): CB 31.644 31.644 31.800 -0.156 RESID 37 (E): N 114.969 114.969 116.017 -1.048 RESID 37 (E): HA 3.994 3.994 4.064 -0.070 RESID 37 (E): C 178.900 178.900 177.361 1.539 RESID 37 (E): CA 59.839 59.839 58.276 1.562 RESID 37 (E): CB 29.269 29.269 28.656 0.613 RESID 37 (E): H 8.375 8.375 8.713 -0.338 RESID 38 (Q): N 122.421 122.421 118.624 3.797 RESID 38 (Q): HA 4.414 4.414 4.012 0.402 RESID 38 (Q): C 178.920 178.920 178.492 0.428 RESID 38 (Q): CA 57.879 57.879 58.137 -0.258 RESID 38 (Q): CB 29.175 29.175 29.429 -0.254 RESID 38 (Q): H 7.766 7.766 7.378 0.388 RESID 39 (L): N 117.740 117.740 118.588 -0.848 RESID 39 (L): HA 4.669 4.669 4.150 0.519 RESID 39 (L): C 178.720 178.720 177.668 1.052 RESID 39 (L): CA 56.031 56.031 56.730 -0.699 RESID 39 (L): CB 41.341 41.341 40.479 0.862 RESID 39 (L): H 8.370 8.370 8.129 0.241 RESID 40 (N): N 115.479 115.479 115.735 -0.256 RESID 40 (N): HA 4.626 4.626 4.365 0.261 RESID 40 (N): C 177.680 177.680 176.619 1.061 RESID 40 (N): CA 54.958 54.958 54.619 0.339 RESID 40 (N): CB 38.560 38.560 38.714 -0.154 RESID 40 (N): H 7.433 7.433 7.526 -0.093 RESID 41 (R): N 121.156 121.156 118.100 3.056 RESID 41 (R): HA 3.960 3.960 4.224 -0.264 RESID 41 (R): C 176.820 176.820 176.296 0.524 RESID 41 (R): CA 58.090 58.090 55.353 2.736 RESID 41 (R): CB 29.361 29.361 30.190 -0.829 RESID 41 (R): H 7.729 7.729 7.774 -0.045 RESID 42 (G): N 105.805 105.805 105.650 0.155 RESID 42 (G): C 171.230 171.230 173.125 -1.895 RESID 42 (G): CA 46.084 46.084 44.765 1.319 RESID 42 (G): H 7.796 7.796 7.662 0.134 RESID 43 (V): N 117.074 117.074 123.028 -5.954 RESID 43 (V): HA 3.742 3.742 4.553 -0.811 RESID 43 (V): C 175.310 175.310 174.336 0.974 RESID 43 (V): CA 63.294 63.294 61.160 2.134 RESID 43 (V): CB 29.968 29.968 33.522 -3.554 RESID 43 (V): H 8.417 8.417 8.011 0.406 RESID 44 (S): N 117.433 117.433 119.661 -2.228 RESID 44 (S): HA 5.469 5.469 5.311 0.158 RESID 44 (S): C 173.830 173.830 173.805 0.025 RESID 44 (S): CA 57.576 57.576 55.947 1.629 RESID 44 (S): CB 68.363 68.363 65.961 2.402 RESID 44 (S): H 8.076 8.076 8.099 -0.023 RESID 45 (F): N 120.559 120.559 122.108 -1.549 RESID 45 (F): HA 4.844 4.844 4.562 0.282 RESID 45 (F): C 175.380 175.380 175.644 -0.264 RESID 45 (F): CA 59.256 59.256 58.644 0.612 RESID 45 (F): CB 38.173 38.173 39.131 -0.958 RESID 45 (F): H 7.763 7.763 8.114 -0.351 RESID 46 (A): N 120.994 120.994 124.425 -3.431 RESID 46 (A): HA 3.851 3.851 4.370 -0.519 RESID 46 (A): C 179.960 179.960 178.003 1.957 RESID 46 (A): CA 55.518 55.518 53.272 2.247 RESID 46 (A): CB 18.536 18.536 19.864 -1.328 RESID 46 (A): H 7.802 7.802 8.955 -1.153 RESID 47 (E): N 115.261 115.261 118.610 -3.349 RESID 47 (E): HA 4.641 4.641 4.434 0.207 RESID 47 (E): C 176.610 176.610 176.793 -0.183 RESID 47 (E): CA 54.572 54.572 54.833 -0.261 RESID 47 (E): CB 33.717 33.717 30.527 3.190 RESID 47 (E): H 9.045 9.045 7.682 1.363 RESID 48 (E): N 122.843 122.843 118.794 4.049 RESID 48 (E): HA 3.605 3.605 4.046 -0.441 RESID 48 (E): C 176.260 176.260 176.962 -0.702 RESID 48 (E): CA 58.659 58.659 58.497 0.162 RESID 48 (E): CB 30.345 30.345 29.786 0.559 RESID 48 (E): H 9.220 9.220 8.691 0.529 RESID 49 (N): N 114.278 114.278 114.673 -0.395 RESID 49 (N): HA 4.813 4.813 4.205 0.608 RESID 49 (N): C 174.530 174.530 174.393 0.137 RESID 49 (N): CA 52.322 52.322 52.482 -0.160 RESID 49 (N): CB 37.179 37.179 37.458 -0.279 RESID 49 (N): H 8.288 8.288 8.555 -0.267 RESID 50 (E): N 120.295 120.295 115.673 4.622 RESID 50 (E): HA 4.248 4.248 4.234 0.014 RESID 50 (E): C 173.650 173.650 175.065 -1.415 RESID 50 (E): CA 55.656 55.656 56.918 -1.262 RESID 50 (E): CB 29.497 29.497 29.507 -0.010 RESID 50 (E): H 6.604 6.604 8.329 -1.725 RESID 51 (S): N 120.204 120.204 114.225 5.979 RESID 51 (S): HA 4.711 4.711 4.654 0.057 RESID 51 (S): C 174.920 174.920 174.025 0.895 RESID 51 (S): CA 55.810 55.810 57.266 -1.456 RESID 51 (S): CB 65.607 65.607 65.121 0.486 RESID 51 (S): H 9.595 9.595 7.586 2.009 RESID 52 (L): N 123.411 123.411 125.008 -1.597 RESID 52 (L): HA 4.295 4.295 4.287 0.008 RESID 52 (L): C 177.180 177.180 177.071 0.109 RESID 52 (L): CA 55.921 55.921 56.034 -0.113 RESID 52 (L): CB 40.169 40.169 42.465 -2.296 RESID 52 (L): H 8.778 8.778 8.759 0.019 RESID 53 (D): N 118.958 118.958 116.746 2.212 RESID 53 (D): HA 4.867 4.867 4.797 0.070 RESID 53 (D): C 176.010 176.010 175.286 0.724 RESID 53 (D): CA 54.281 54.281 52.786 1.495 RESID 53 (D): CB 41.950 41.950 40.367 1.583 RESID 53 (D): H 8.261 8.261 8.108 0.153 RESID 54 (D): N 122.643 122.643 119.875 2.768 RESID 54 (D): HA 4.392 4.392 4.693 -0.301 RESID 54 (D): C 176.670 176.670 175.808 0.862 RESID 54 (D): CA 55.256 55.256 53.456 1.800 RESID 54 (D): CB 40.519 40.519 42.991 -2.472 RESID 54 (D): H 7.326 7.326 7.547 -0.221 RESID 55 (Q): N 119.949 119.949 117.793 2.156 RESID 55 (Q): HA 3.992 3.992 4.258 -0.266 RESID 55 (Q): C 175.280 175.280 175.349 -0.069 RESID 55 (Q): CA 59.550 59.550 57.247 2.303 RESID 55 (Q): CB 26.428 26.428 29.469 -3.041 RESID 56 (N): N 115.264 115.264 117.634 -2.370 RESID 56 (N): HA 5.094 5.094 4.905 0.189 RESID 56 (N): C 175.060 175.060 174.283 0.777 RESID 56 (N): CA 51.118 51.118 52.101 -0.983 RESID 56 (N): CB 38.460 38.460 39.640 -1.180 RESID 56 (N): H 9.272 9.272 8.430 0.842 RESID 57 (I): N 132.871 132.871 125.598 7.273 RESID 57 (I): HA 4.276 4.276 4.397 -0.121 RESID 57 (I): C 174.360 174.360 174.444 -0.084 RESID 57 (I): CA 61.017 61.017 60.406 0.611 RESID 57 (I): CB 38.941 38.941 39.090 -0.149 RESID 57 (I): H 8.140 8.140 7.741 0.399 RESID 58 (S): N 123.550 123.550 124.188 -0.638 RESID 58 (S): HA 5.809 5.809 5.041 0.768 RESID 58 (S): C 174.820 174.820 173.785 1.035 RESID 58 (S): CA 57.523 57.523 57.627 -0.104 RESID 58 (S): CB 64.172 64.172 63.167 1.005 RESID 58 (S): H 8.370 8.370 8.444 -0.074 RESID 59 (I): N 127.136 127.136 125.146 1.990 RESID 59 (I): HA 4.257 4.257 4.522 -0.265 RESID 59 (I): C 172.420 172.420 174.209 -1.789 RESID 59 (I): CA 61.282 61.282 60.065 1.217 RESID 59 (I): CB 42.311 42.311 39.683 2.628 RESID 59 (I): H 9.283 9.283 8.221 1.062 RESID 60 (A): N 129.776 129.776 129.176 0.600 RESID 60 (A): HA 5.626 5.626 5.017 0.609 RESID 60 (A): C 174.470 174.470 176.331 -1.861 RESID 60 (A): CA 49.721 49.721 50.140 -0.419 RESID 60 (A): CB 22.858 22.858 20.660 2.198 RESID 60 (A): H 9.194 9.194 9.185 0.009 RESID 61 (G): N 102.548 102.548 111.577 -9.029 RESID 61 (G): C 171.770 171.770 171.867 -0.097 RESID 61 (G): CA 44.378 44.378 43.374 1.004 RESID 61 (G): H 7.993 7.993 8.405 -0.412 RESID 62 (H): N 119.886 119.886 119.237 0.649 RESID 62 (H): HA 4.648 4.648 5.595 -0.947 RESID 62 (H): C 175.030 175.030 174.290 0.740 RESID 62 (H): CA 56.512 56.512 53.343 3.169 RESID 62 (H): CB 32.223 32.223 33.023 -0.800 RESID 62 (H): H 9.169 9.169 8.248 0.921 RESID 63 (T): N 125.520 125.520 115.106 10.414 RESID 63 (T): HA 4.789 4.789 4.524 0.265 RESID 63 (T): C 172.790 172.790 173.357 -0.567 RESID 63 (T): CA 58.820 58.820 61.560 -2.740 RESID 63 (T): CB 68.221 68.221 70.360 -2.139 RESID 64 (F): N 125.400 125.400 121.926 3.474 RESID 64 (F): HA 5.107 5.107 4.837 0.270 RESID 64 (F): C 175.960 175.960 173.948 2.012 RESID 64 (F): CA 55.653 55.653 57.279 -1.626 RESID 64 (F): CB 42.154 42.154 41.735 0.419 RESID 64 (F): H 8.787 8.787 8.185 0.602 RESID 65 (I): N 121.692 121.692 120.925 0.767 RESID 65 (I): HA 3.997 3.997 3.775 0.222 RESID 65 (I): C 176.130 176.130 174.739 1.391 RESID 65 (I): CA 63.293 63.293 62.965 0.328 RESID 65 (I): CB 38.464 38.464 38.273 0.191 RESID 65 (I): H 8.731 8.731 7.891 0.840 RESID 66 (D): N 117.254 117.254 120.475 -3.221 RESID 66 (D): HA 4.610 4.610 4.733 -0.123 RESID 66 (D): C 175.730 175.730 175.228 0.502 RESID 66 (D): CA 54.001 54.001 54.336 -0.335 RESID 66 (D): CB 40.467 40.467 40.297 0.170 RESID 66 (D): H 8.432 8.432 7.946 0.486 RESID 67 (R): N 119.705 119.705 123.002 -3.297 RESID 67 (R): HA 4.862 4.862 4.037 0.825 RESID 67 (R): C 172.710 172.710 174.582 -1.872 RESID 67 (R): CA 53.460 53.460 56.014 -2.554 RESID 67 (R): CB 32.134 32.134 27.585 4.549 RESID 67 (R): H 7.789 7.789 8.249 -0.460 RESID 68 (P): HA 4.332 4.332 4.279 0.053 RESID 68 (P): C 176.880 176.880 177.771 -0.891 RESID 68 (P): CA 64.468 64.468 65.293 -0.825 RESID 68 (P): CB 32.411 32.411 31.899 0.512 RESID 69 (N): N 113.699 113.699 114.822 -1.123 RESID 69 (N): HA 4.872 4.872 4.498 0.374 RESID 69 (N): C 174.510 174.510 176.441 -1.931 RESID 69 (N): CA 53.187 53.187 55.207 -2.020 RESID 69 (N): CB 38.728 38.728 37.898 0.830 RESID 69 (N): H 8.485 8.485 8.645 -0.160 RESID 70 (Y): N 120.850 120.850 116.816 4.034 RESID 70 (Y): HA 4.673 4.673 4.671 0.002 RESID 70 (Y): C 175.380 175.380 176.358 -0.978 RESID 70 (Y): CA 57.518 57.518 57.586 -0.068 RESID 70 (Y): CB 40.697 40.697 38.117 2.580 RESID 70 (Y): H 7.906 7.906 7.270 0.636 RESID 71 (Q): N 127.817 127.817 119.333 8.484 RESID 71 (Q): HA 3.020 3.020 4.222 -1.202 RESID 71 (Q): C 175.450 175.450 177.096 -1.646 RESID 71 (Q): CA 59.286 59.286 58.261 1.024 RESID 71 (Q): CB 25.185 25.185 29.678 -4.493 RESID 71 (Q): H 9.200 9.200 7.426 1.774 RESID 72 (F): N 121.430 121.430 112.495 8.935 RESID 72 (F): HA 5.064 5.064 4.748 0.316 RESID 72 (F): C 176.550 176.550 176.134 0.416 RESID 72 (F): CA 52.341 52.341 58.352 -6.011 RESID 72 (F): CB 37.731 37.731 42.005 -4.274 RESID 72 (F): H 8.378 8.378 7.828 0.550 RESID 73 (T): N 121.742 121.742 117.312 4.430 RESID 73 (T): HA 4.176 4.176 4.279 -0.103 RESID 73 (T): C 175.710 175.710 175.982 -0.272 RESID 73 (T): CA 68.104 68.104 64.652 3.452 RESID 73 (T): CB 69.543 69.543 68.935 0.608 RESID 73 (T): H 8.853 8.853 7.806 1.047 RESID 74 (N): N 117.260 117.260 119.384 -2.124 RESID 74 (N): HA 5.081 5.081 4.671 0.410 RESID 74 (N): C 176.690 176.690 176.076 0.614 RESID 74 (N): CA 52.326 52.326 52.940 -0.614 RESID 74 (N): CB 39.614 39.614 37.895 1.718 RESID 74 (N): H 9.807 9.807 8.428 1.379 RESID 75 (L): N 122.386 122.386 121.819 0.567 RESID 75 (L): HA 3.455 3.455 4.148 -0.693 RESID 75 (L): C 176.090 176.090 177.129 -1.039 RESID 75 (L): CA 57.548 57.548 55.969 1.579 RESID 75 (L): CB 41.058 41.058 41.753 -0.695 RESID 75 (L): H 7.781 7.781 7.583 0.198 RESID 76 (K): N 112.361 112.361 118.275 -5.914 RESID 76 (K): HA 4.299 4.299 4.017 0.282 RESID 76 (K): C 175.780 175.780 177.635 -1.855 RESID 76 (K): CA 57.627 57.627 58.959 -1.331 RESID 76 (K): CB 31.550 31.550 31.714 -0.164 RESID 76 (K): H 7.503 7.503 7.404 0.099 RESID 77 (A): N 123.518 123.518 120.556 2.962 RESID 77 (A): HA 4.260 4.260 4.296 -0.036 RESID 77 (A): C 178.480 178.480 177.009 1.471 RESID 77 (A): CA 53.030 53.030 52.015 1.015 RESID 77 (A): CB 19.412 19.412 18.688 0.724 RESID 77 (A): H 7.872 7.872 7.817 0.055 RESID 78 (A): N 120.458 120.458 120.927 -0.469 RESID 78 (A): HA 4.088 4.088 4.400 -0.312 RESID 78 (A): C 174.780 174.780 175.963 -1.183 RESID 78 (A): CA 51.953 51.953 51.078 0.875 RESID 78 (A): CB 19.194 19.194 20.692 -1.498 RESID 78 (A): H 8.077 8.077 7.144 0.933 RESID 79 (K): N 116.811 116.811 122.676 -5.865 RESID 79 (K): HA 4.577 4.577 4.689 -0.112 RESID 79 (K): C 176.560 176.560 178.028 -1.468 RESID 79 (K): CA 54.039 54.039 53.937 0.102 RESID 79 (K): CB 35.860 35.860 33.640 2.220 RESID 79 (K): H 8.397 8.397 8.854 -0.457 RESID 80 (K): N 120.563 120.563 117.990 2.573 RESID 80 (K): HA 3.604 3.604 4.582 -0.978 RESID 80 (K): C 177.710 177.710 177.262 0.448 RESID 80 (K): CA 59.783 59.783 57.481 2.302 RESID 80 (K): CB 31.520 31.520 32.547 -1.027 RESID 80 (K): H 8.574 8.574 8.554 0.020 RESID 81 (G): N 114.630 114.630 105.250 9.380 RESID 81 (G): C 174.530 174.530 174.299 0.231 RESID 81 (G): CA 45.080 45.080 44.390 0.690 RESID 81 (G): H 9.240 9.240 7.937 1.303 RESID 82 (S): N 119.022 119.022 116.388 2.634 RESID 82 (S): HA 4.285 4.285 4.646 -0.361 RESID 82 (S): C 173.990 173.990 173.184 0.806 RESID 82 (S): CA 61.863 61.863 58.119 3.744 RESID 82 (S): CB 63.409 63.409 65.188 -1.779 RESID 82 (S): H 8.610 8.610 7.473 1.137 RESID 83 (M): N 122.063 122.063 120.664 1.399 RESID 83 (M): HA 5.123 5.123 4.664 0.459 RESID 83 (M): C 176.200 176.200 174.508 1.692 RESID 83 (M): CA 53.772 53.772 54.265 -0.493 RESID 83 (M): CB 32.105 32.105 33.965 -1.860 RESID 83 (M): H 8.486 8.486 8.502 -0.016 RESID 84 (V): N 121.268 121.268 124.521 -3.253 RESID 84 (V): HA 4.438 4.438 4.378 0.060 RESID 84 (V): C 173.730 173.730 174.489 -0.759 RESID 84 (V): CA 60.769 60.769 60.840 -0.071 RESID 84 (V): CB 35.552 35.552 32.786 2.766 RESID 84 (V): H 8.784 8.784 8.974 -0.190 RESID 85 (Y): N 123.674 123.674 127.684 -4.010 RESID 85 (Y): HA 5.688 5.688 5.350 0.338 RESID 85 (Y): C 174.790 174.790 174.903 -0.113 RESID 85 (Y): CA 55.812 55.812 56.874 -1.062 RESID 85 (Y): CB 40.740 40.740 40.567 0.173 RESID 85 (Y): H 9.296 9.296 9.468 -0.172 RESID 86 (F): N 125.339 125.339 126.034 -0.695 RESID 86 (F): HA 5.997 5.997 5.330 0.667 RESID 86 (F): C 173.530 173.530 173.722 -0.192 RESID 86 (F): CA 53.702 53.702 55.982 -2.280 RESID 86 (F): CB 42.873 42.873 41.671 1.202 RESID 86 (F): H 9.665 9.665 9.681 -0.016 RESID 87 (K): N 130.196 130.196 128.929 1.267 RESID 87 (K): HA 5.163 5.163 5.154 0.009 RESID 87 (K): C 175.040 175.040 174.215 0.825 RESID 87 (K): CA 55.362 55.362 54.526 0.835 RESID 87 (K): CB 34.381 34.381 35.786 -1.405 RESID 87 (K): H 9.434 9.434 9.036 0.398 RESID 88 (V): N 121.182 121.182 127.388 -6.206 RESID 88 (V): HA 4.374 4.374 4.417 -0.043 RESID 88 (V): C 175.770 175.770 175.460 0.310 RESID 88 (V): CA 59.360 59.360 60.302 -0.942 RESID 88 (V): CB 33.952 33.952 33.149 0.803 RESID 88 (V): H 8.072 8.072 8.501 -0.429 RESID 89 (G): N 115.699 115.699 117.816 -2.117 RESID 89 (G): C 175.140 175.140 174.425 0.715 RESID 89 (G): CA 47.237 47.237 47.032 0.205 RESID 89 (G): H 9.071 9.071 8.643 0.428 RESID 90 (N): N 124.843 124.843 122.677 2.166 RESID 90 (N): HA 4.790 4.790 4.734 0.056 RESID 90 (N): C 174.960 174.960 174.816 0.144 RESID 90 (N): CA 53.126 53.126 52.804 0.322 RESID 90 (N): CB 38.672 38.672 39.989 -1.317 RESID 90 (N): H 9.015 9.015 8.407 0.608 RESID 91 (E): N 121.207 121.207 120.933 0.274 RESID 91 (E): HA 4.614 4.614 4.537 0.077 RESID 91 (E): C 175.740 175.740 174.958 0.782 RESID 91 (E): CA 55.763 55.763 56.118 -0.355 RESID 91 (E): CB 32.505 32.505 31.715 0.790 RESID 91 (E): H 8.459 8.459 7.965 0.494 RESID 92 (T): N 120.456 120.456 116.774 3.682 RESID 92 (T): HA 4.662 4.662 5.075 -0.413 RESID 92 (T): C 174.150 174.150 173.974 0.176 RESID 92 (T): CA 62.719 62.719 61.708 1.011 RESID 92 (T): CB 69.590 69.590 70.495 -0.905 RESID 92 (T): H 8.755 8.755 8.419 0.336 RESID 93 (R): N 129.018 129.018 126.989 2.029 RESID 93 (R): HA 4.512 4.512 4.671 -0.159 RESID 93 (R): C 174.530 174.530 175.526 -0.996 RESID 93 (R): CA 56.040 56.040 54.506 1.534 RESID 93 (R): CB 32.703 32.703 32.097 0.606 RESID 93 (R): H 9.333 9.333 9.172 0.161 RESID 94 (K): N 122.361 122.361 121.874 0.487 RESID 94 (K): HA 5.116 5.116 4.770 0.346 RESID 94 (K): C 174.680 174.680 175.476 -0.796 RESID 94 (K): CA 55.194 55.194 55.979 -0.785 RESID 94 (K): CB 35.582 35.582 33.850 1.732 RESID 94 (K): H 8.415 8.415 8.157 0.258 RESID 95 (Y): N 119.716 119.716 121.391 -1.675 RESID 95 (Y): HA 5.068 5.068 5.387 -0.319 RESID 95 (Y): C 173.340 173.340 174.777 -1.437 RESID 95 (Y): CA 55.226 55.226 56.604 -1.378 RESID 95 (Y): CB 43.500 43.500 42.233 1.268 RESID 95 (Y): H 9.063 9.063 9.200 -0.137 RESID 96 (K): N 119.676 119.676 123.204 -3.528 RESID 96 (K): HA 5.110 5.110 5.182 -0.072 RESID 96 (K): C 176.800 176.800 176.470 0.330 RESID 96 (K): CA 54.248 54.248 54.151 0.097 RESID 96 (K): CB 36.440 36.440 35.273 1.167 RESID 96 (K): H 8.997 8.997 8.460 0.537 RESID 97 (M): N 125.305 125.305 127.454 -2.149 RESID 97 (M): HA 4.566 4.566 5.121 -0.555 RESID 97 (M): C 176.090 176.090 176.393 -0.303 RESID 97 (M): CA 57.123 57.123 55.888 1.235 RESID 97 (M): CB 32.490 32.490 30.162 2.328 RESID 97 (M): H 9.234 9.234 8.880 0.354 RESID 98 (T): N 120.886 120.886 114.607 6.279 RESID 98 (T): HA 4.569 4.569 4.316 0.253 RESID 98 (T): C 173.850 173.850 175.571 -1.721 RESID 98 (T): CA 62.730 62.730 63.630 -0.900 RESID 98 (T): CB 70.844 70.844 69.348 1.496 RESID 98 (T): H 10.168 10.168 8.510 1.658 RESID 99 (S): N 115.211 115.211 117.948 -2.737 RESID 99 (S): HA 4.632 4.632 4.844 -0.212 RESID 99 (S): CA 58.227 58.227 58.055 0.172 RESID 99 (S): CB 64.728 64.728 65.358 -0.630 RESID 99 (S): H 7.853 7.853 8.053 -0.200 RESID 100 (I): N 125.517 125.517 125.626 -0.109 RESID 100 (I): HA 4.702 4.702 5.162 -0.460 RESID 100 (I): C 175.820 175.820 174.776 1.044 RESID 100 (I): CA 61.004 61.004 60.599 0.405 RESID 100 (I): CB 41.608 41.608 41.772 -0.163 RESID 100 (I): H 8.117 8.117 8.786 -0.669 RESID 101 (R): N 124.429 124.429 127.802 -3.373 RESID 101 (R): HA 4.708 4.708 4.781 -0.073 RESID 101 (R): C 173.570 173.570 173.441 0.129 RESID 101 (R): CA 54.861 54.861 54.379 0.482 RESID 101 (R): CB 33.844 33.844 33.940 -0.096 RESID 101 (R): H 8.805 8.805 8.896 -0.091 RESID 102 (D): N 121.743 121.743 122.648 -0.905 RESID 102 (D): HA 5.265 5.265 4.961 0.304 RESID 102 (D): C 175.910 175.910 176.458 -0.548 RESID 102 (D): CA 54.192 54.192 53.926 0.266 RESID 102 (D): CB 42.057 42.057 42.543 -0.486 RESID 102 (D): H 8.393 8.393 8.539 -0.146 RESID 103 (V): N 123.458 123.458 117.044 6.414 RESID 103 (V): HA 4.753 4.753 4.493 0.260 RESID 103 (V): CA 60.180 60.180 59.416 0.764 RESID 103 (V): CB 34.781 34.781 33.722 1.058 RESID 103 (V): H 9.200 9.200 8.995 0.205 RESID 105 (P): HA 4.388 4.388 4.326 0.062 RESID 105 (P): CA 63.347 63.347 64.156 -0.809 RESID 105 (P): CB 32.699 32.699 31.328 1.371 RESID 106 (T): N 100.190 100.190 110.532 -10.342 RESID 106 (T): HA 4.258 4.258 3.881 0.377 RESID 106 (T): C 175.040 175.040 173.679 1.361 RESID 106 (T): CA 60.672 60.672 63.703 -3.031 RESID 106 (T): CB 68.779 68.779 67.811 0.968 RESID 106 (T): H 6.681 6.681 8.161 -1.480 RESID 107 (D): N 126.302 126.302 121.751 4.551 RESID 107 (D): HA 4.960 4.960 4.707 0.253 RESID 107 (D): C 176.660 176.660 176.108 0.552 RESID 107 (D): CA 55.029 55.029 54.682 0.347 RESID 107 (D): CB 39.480 39.480 41.279 -1.799 RESID 107 (D): H 7.671 7.671 7.812 -0.141 RESID 108 (V): N 116.378 116.378 116.964 -0.586 RESID 108 (V): HA 3.949 3.949 4.301 -0.352 RESID 108 (V): C 177.490 177.490 176.384 1.106 RESID 108 (V): CA 63.284 63.284 61.260 2.024 RESID 108 (V): CB 31.781 31.781 32.852 -1.071 RESID 108 (V): H 8.066 8.066 7.315 0.751 RESID 109 (E): HA 4.260 4.260 3.965 0.295 RESID 109 (E): C 176.140 176.140 175.538 0.602 RESID 109 (E): CA 58.060 58.060 57.804 0.256 RESID 109 (E): CB 28.643 28.643 27.751 0.892 RESID 109 (E): H 9.121 9.121 8.821 0.300 RESID 110 (V): N 116.420 116.420 112.824 3.596 RESID 110 (V): HA 3.893 3.893 4.172 -0.279 RESID 110 (V): C 176.870 176.870 175.762 1.108 RESID 110 (V): CA 63.867 63.867 63.377 0.490 RESID 110 (V): CB 31.664 31.664 32.535 -0.871 RESID 110 (V): H 7.585 7.585 8.257 -0.672 RESID 111 (L): N 119.022 119.022 119.811 -0.789 RESID 111 (L): HA 4.206 4.206 4.887 -0.681 RESID 111 (L): C 178.110 178.110 175.867 2.243 RESID 111 (L): CA 54.651 54.651 53.247 1.404 RESID 111 (L): CB 41.509 41.509 43.741 -2.232 RESID 112 (D): N 120.959 120.959 121.271 -0.312 RESID 112 (D): HA 4.562 4.562 4.760 -0.198 RESID 112 (D): C 177.040 177.040 175.382 1.658 RESID 112 (D): CA 55.007 55.007 54.688 0.320 RESID 112 (D): CB 41.168 41.168 41.366 -0.198 RESID 112 (D): H 7.628 7.628 8.400 -0.772 RESID 113 (E): N 120.673 120.673 122.715 -2.042 RESID 113 (E): HA 4.638 4.638 4.575 0.063 RESID 113 (E): C 177.250 177.250 175.822 1.428 RESID 113 (E): CA 55.922 55.922 56.125 -0.203 RESID 113 (E): CB 31.638 31.638 30.794 0.844 RESID 113 (E): H 8.703 8.703 8.595 0.108 RESID 114 (Q): N 124.108 124.108 123.650 0.458 RESID 114 (Q): HA 4.357 4.357 4.463 -0.106 RESID 114 (Q): C 175.220 175.220 174.576 0.644 RESID 114 (Q): CA 53.657 53.657 54.765 -1.108 RESID 114 (Q): CB 28.340 28.340 29.906 -1.566 RESID 114 (Q): H 8.516 8.516 8.415 0.101 RESID 115 (K): N 122.057 122.057 119.543 2.514 RESID 115 (K): HA 4.021 4.021 4.212 -0.191 RESID 115 (K): CA 57.685 57.685 56.590 1.095 RESID 115 (K): CB 32.359 32.359 32.066 0.293 RESID 115 (K): H 8.228 8.228 8.326 -0.098 RESID 116 (G): N 111.583 111.583 114.245 -2.662 RESID 116 (G): C 174.220 174.220 174.487 -0.267 RESID 116 (G): CA 45.392 45.392 45.764 -0.372 RESID 116 (G): H 8.739 8.739 8.928 -0.189 RESID 117 (K): N 119.104 119.104 118.245 0.859 RESID 117 (K): HA 4.483 4.483 4.696 -0.213 RESID 117 (K): C 176.280 176.280 175.070 1.210 RESID 117 (K): CA 55.070 55.070 54.616 0.454 RESID 117 (K): CB 33.843 33.843 34.680 -0.837 RESID 117 (K): H 7.562 7.562 8.250 -0.688 RESID 118 (D): N 119.595 119.595 120.300 -0.705 RESID 118 (D): HA 4.581 4.581 4.565 0.016 RESID 118 (D): C 176.570 176.570 176.602 -0.032 RESID 118 (D): CA 54.828 54.828 56.231 -1.403 RESID 118 (D): CB 41.630 41.630 41.243 0.387 RESID 118 (D): H 8.163 8.163 8.600 -0.437 RESID 119 (K): N 121.920 121.920 121.301 0.619 RESID 119 (K): HA 4.652 4.652 4.647 0.005 RESID 119 (K): C 175.840 175.840 175.296 0.544 RESID 119 (K): CA 58.059 58.059 55.886 2.173 RESID 119 (K): CB 32.959 32.959 31.458 1.501 RESID 119 (K): H 8.935 8.935 8.125 0.810 RESID 120 (Q): N 116.152 116.152 121.406 -5.254 RESID 120 (Q): HA 5.746 5.746 5.336 0.410 RESID 120 (Q): C 174.440 174.440 174.663 -0.223 RESID 120 (Q): CA 53.930 53.930 53.352 0.578 RESID 120 (Q): CB 34.366 34.366 31.517 2.849 RESID 120 (Q): H 9.537 9.537 8.265 1.272 RESID 121 (L): N 121.469 121.469 127.050 -5.581 RESID 121 (L): HA 5.266 5.266 4.448 0.818 RESID 121 (L): C 176.490 176.490 176.498 -0.008 RESID 121 (L): CA 52.743 52.743 53.662 -0.919 RESID 121 (L): CB 45.256 45.256 41.655 3.601 RESID 121 (L): H 8.921 8.921 8.363 0.558 RESID 122 (T): N 120.027 120.027 122.886 -2.859 RESID 122 (T): HA 4.549 4.549 4.648 -0.099 RESID 122 (T): C 173.350 173.350 173.742 -0.392 RESID 122 (T): CA 62.453 62.453 62.164 0.289 RESID 122 (T): CB 69.386 69.386 68.520 0.866 RESID 122 (T): H 8.981 8.981 8.597 0.384 RESID 123 (L): N 127.519 127.519 129.352 -1.833 RESID 123 (L): HA 5.304 5.304 4.670 0.634 RESID 123 (L): C 175.880 175.880 176.176 -0.296 RESID 123 (L): CA 52.777 52.777 53.991 -1.214 RESID 123 (L): CB 41.165 41.165 42.325 -1.160 RESID 123 (L): H 9.465 9.465 8.755 0.710 RESID 124 (I): N 123.708 123.708 127.170 -3.462 RESID 124 (I): HA 4.986 4.986 4.253 0.733 RESID 124 (I): C 177.140 177.140 175.679 1.461 RESID 124 (I): CA 60.141 60.141 61.341 -1.200 RESID 124 (I): CB 42.304 42.304 37.437 4.867 RESID 124 (I): H 9.267 9.267 9.131 0.136 RESID 125 (T): N 116.782 116.782 125.231 -8.449 RESID 125 (T): HA 5.172 5.172 4.547 0.625 RESID 125 (T): C 174.550 174.550 173.570 0.980 RESID 125 (T): CA 59.877 59.877 62.648 -2.771 RESID 125 (T): CB 70.597 70.597 67.865 2.732 RESID 125 (T): H 8.831 8.831 9.107 -0.276 RESID 126 (C): N 120.923 120.923 128.550 -7.627 RESID 126 (C): HA 4.542 4.542 4.596 -0.054 RESID 126 (C): C 172.560 172.560 174.574 -2.014 RESID 126 (C): CA 55.046 55.046 59.348 -4.302 RESID 126 (C): CB 41.712 41.712 25.673 16.039 RESID 126 (C): H 8.194 8.194 9.148 -0.954 RESID 127 (D): N 120.945 120.945 126.144 -5.199 RESID 127 (D): HA 5.332 5.332 4.731 0.601 RESID 127 (D): C 174.530 174.530 176.226 -1.696 RESID 127 (D): CA 52.913 52.913 55.458 -2.545 RESID 127 (D): CB 45.333 45.333 42.029 3.304 RESID 127 (D): H 8.829 8.829 8.406 0.423 RESID 128 (D): N 120.123 120.123 117.913 2.210 RESID 128 (D): HA 4.360 4.360 4.614 -0.254 RESID 128 (D): C 174.820 174.820 175.752 -0.932 RESID 128 (D): CA 54.949 54.949 53.983 0.967 RESID 128 (D): CB 39.459 39.459 40.245 -0.786 RESID 128 (D): H 9.271 9.271 7.924 1.347 RESID 129 (Y): N 123.570 123.570 122.158 1.412 RESID 129 (Y): HA 3.753 3.753 4.395 -0.642 RESID 129 (Y): C 175.320 175.320 174.064 1.256 RESID 129 (Y): CA 59.258 59.258 58.080 1.178 RESID 129 (Y): CB 36.106 36.106 37.650 -1.544 RESID 129 (Y): H 8.498 8.498 7.570 0.928 RESID 130 (N): N 128.701 128.701 126.515 2.186 RESID 130 (N): HA 4.491 4.491 4.536 -0.045 RESID 130 (N): C 174.820 174.820 175.074 -0.254 RESID 130 (N): CA 51.459 51.459 50.773 0.686 RESID 130 (N): CB 38.788 38.788 39.304 -0.517 RESID 130 (N): H 8.019 8.019 7.634 0.385 RESID 131 (E): N 123.511 123.511 124.416 -0.905 RESID 131 (E): HA 3.685 3.685 3.927 -0.242 RESID 131 (E): C 177.710 177.710 177.060 0.650 RESID 131 (E): CA 58.127 58.127 58.290 -0.163 RESID 131 (E): CB 29.414 29.414 29.146 0.268 RESID 131 (E): H 8.694 8.694 8.190 0.504 RESID 132 (K): N 118.025 118.025 120.393 -2.368 RESID 132 (K): HA 4.129 4.129 3.986 0.143 RESID 132 (K): C 178.440 178.440 177.520 0.920 RESID 132 (K): CA 58.172 58.172 58.574 -0.402 RESID 132 (K): CB 32.291 32.291 32.419 -0.128 RESID 132 (K): H 8.108 8.108 7.932 0.176 RESID 133 (T): N 106.535 106.535 106.123 0.412 RESID 133 (T): HA 4.261 4.261 4.404 -0.143 RESID 133 (T): C 176.430 176.430 175.520 0.910 RESID 133 (T): CA 61.154 61.154 61.684 -0.530 RESID 133 (T): CB 69.668 69.668 70.599 -0.931 RESID 133 (T): H 7.139 7.139 7.423 -0.284 RESID 134 (G): N 111.728 111.728 111.576 0.152 RESID 134 (G): C 173.740 173.740 172.711 1.029 RESID 134 (G): CA 45.836 45.836 45.254 0.582 RESID 134 (G): H 8.343 8.343 7.975 0.368 RESID 135 (V): N 116.553 116.553 117.095 -0.542 RESID 135 (V): HA 4.249 4.249 4.088 0.161 RESID 135 (V): C 174.850 174.850 173.916 0.934 RESID 135 (V): CA 60.267 60.267 59.840 0.427 RESID 135 (V): CB 35.118 35.118 33.662 1.456 RESID 135 (V): H 6.845 6.845 6.966 -0.121 RESID 136 (W): N 125.632 125.632 124.538 1.094 RESID 136 (W): HA 4.437 4.437 5.415 -0.978 RESID 136 (W): C 175.910 175.910 175.243 0.667 RESID 136 (W): CA 57.060 57.060 55.902 1.158 RESID 136 (W): CB 29.174 29.174 31.159 -1.985 RESID 136 (W): H 8.546 8.546 8.310 0.236 RESID 137 (E): N 123.199 123.199 120.955 2.244 RESID 137 (E): HA 4.255 4.255 4.464 -0.209 RESID 137 (E): C 175.840 175.840 175.925 -0.085 RESID 137 (E): CA 58.699 58.699 57.227 1.472 RESID 137 (E): CB 30.366 30.366 31.225 -0.859 RESID 137 (E): H 8.371 8.371 8.747 -0.376 RESID 138 (K): N 118.299 118.299 118.453 -0.154 RESID 138 (K): HA 4.910 4.910 4.851 0.059 RESID 138 (K): C 177.520 177.520 174.702 2.818 RESID 138 (K): CA 55.263 55.263 55.522 -0.259 RESID 138 (K): CB 35.856 35.856 36.264 -0.408 RESID 138 (K): H 8.423 8.423 8.086 0.337 RESID 139 (R): N 123.393 123.393 123.646 -0.253 RESID 139 (R): HA 5.260 5.260 5.076 0.184 RESID 139 (R): C 175.220 175.220 175.455 -0.235 RESID 139 (R): CA 54.803 54.803 54.739 0.064 RESID 139 (R): CB 35.882 35.882 31.320 4.562 RESID 139 (R): H 8.655 8.655 8.796 -0.141 RESID 140 (K): HA 4.929 4.929 4.377 0.552 RESID 140 (K): C 174.760 174.760 174.889 -0.129 RESID 140 (K): CA 55.507 55.507 57.206 -1.699 RESID 140 (K): CB 35.856 35.856 33.740 2.116 RESID 140 (K): H 8.420 8.420 8.528 -0.108 RESID 141 (I): N 118.091 118.091 126.645 -8.554 RESID 141 (I): HA 5.385 5.385 4.364 1.021 RESID 141 (I): C 173.910 173.910 174.303 -0.393 RESID 141 (I): CA 58.544 58.544 58.893 -0.349 RESID 141 (I): CB 40.349 40.349 37.281 3.068 RESID 141 (I): H 8.837 8.837 9.009 -0.172 RESID 142 (F): N 125.366 125.366 130.452 -5.086 RESID 142 (F): HA 4.901 4.901 5.048 -0.147 RESID 142 (F): C 174.680 174.680 173.100 1.580 RESID 142 (F): CA 55.861 55.861 54.204 1.657 RESID 142 (F): CB 39.423 39.423 41.132 -1.709 RESID 142 (F): H 9.389 9.389 8.576 0.813 RESID 143 (V): N 123.641 123.641 130.218 -6.577 RESID 143 (V): HA 4.904 4.904 4.487 0.417 RESID 143 (V): C 174.780 174.780 174.114 0.666 RESID 143 (V): CA 61.262 61.262 60.539 0.723 RESID 143 (V): CB 33.464 33.464 33.041 0.423 RESID 143 (V): H 9.194 9.194 9.135 0.059 RESID 144 (A): N 131.115 131.115 130.255 0.860 RESID 144 (A): HA 5.314 5.314 5.360 -0.046 RESID 144 (A): C 175.610 175.610 176.878 -1.268 RESID 144 (A): CA 49.848 49.848 49.824 0.024 RESID 144 (A): CB 22.243 22.243 21.529 0.714 RESID 144 (A): H 9.148 9.148 8.393 0.755 RESID 145 (T): N 118.525 118.525 118.083 0.442 RESID 145 (T): HA 4.980 4.980 4.624 0.356 RESID 145 (T): C 174.760 174.760 173.820 0.940 RESID 145 (T): CA 62.232 62.232 61.726 0.506 RESID 145 (T): CB 70.337 70.337 70.791 -0.454 RESID 145 (T): H 8.705 8.705 8.681 0.024 RESID 146 (E): N 128.082 128.082 127.250 0.832 RESID 146 (E): HA 4.148 4.148 3.703 0.445 RESID 146 (E): C 175.630 175.630 175.609 0.021 RESID 146 (E): CA 57.610 57.610 57.182 0.428 RESID 146 (E): CB 30.350 30.350 30.075 0.276 RESID 146 (E): H 9.217 9.217 8.187 1.030 RESID 147 (V): N 124.620 124.620 128.189 -3.569 RESID 147 (V): HA 4.252 4.252 4.281 -0.029 RESID 147 (V): C 174.650 174.650 174.510 0.140 RESID 147 (V): CA 61.006 61.006 60.252 0.754 RESID 147 (V): CB 33.785 33.785 34.746 -0.961 RESID 147 (V): H 8.184 8.184 8.854 -0.670 N HA C CA CB H RESID 3 (A): 1.477 -0.214 1.212 0.531 -1.703 0.518 RESID 4 (K): -1.264 -0.030 ----- 0.230 -0.057 -0.228 RESID 5 (P): ----- 0.173 0.481 -0.531 -0.026 ----- RESID 6 (Q): -4.466 -0.056 -0.472 -0.723 0.934 0.108 RESID 7 (I): -0.449 -0.031 ----- -0.201 1.280 0.077 RESID 8 (P): ----- -0.482 1.110 2.599 -0.449 ----- RESID 9 (K): 3.341 -0.136 1.813 0.542 -0.445 0.083 RESID 10 (D): -3.399 -0.167 0.184 -0.360 -1.397 -0.648 RESID 11 (K): 0.769 -0.380 -1.010 1.335 0.027 -0.133 RESID 12 (S): -1.961 -0.177 0.064 1.219 2.033 0.586 RESID 13 (K): 1.030 0.054 -0.997 -0.174 0.959 -0.003 RESID 14 (V): -6.053 -0.767 1.629 2.862 0.796 -0.826 RESID 15 (A): -1.614 -0.040 0.585 -0.850 2.091 0.968 RESID 16 (G): 1.093 ----- -1.267 0.202 ----- 0.244 RESID 17 (Y): -1.758 0.275 0.107 -0.190 0.677 0.004 RESID 18 (I): -3.670 0.571 -1.224 -2.073 2.685 0.752 RESID 19 (E): -3.659 0.212 0.487 -0.419 1.509 -0.042 RESID 20 (I): -4.290 0.030 ----- 0.202 0.565 -0.290 RESID 21 (P): ----- 0.291 1.569 0.338 0.173 ----- RESID 22 (D): -0.118 -0.025 -0.501 0.320 -0.280 1.342 RESID 23 (A): -1.247 0.169 -0.509 -0.671 1.639 0.195 RESID 24 (D): 1.806 0.029 -0.701 0.301 -0.055 0.330 RESID 25 (I): -2.258 0.351 1.951 -0.201 1.915 -0.937 RESID 26 (K): 4.833 0.253 0.090 1.018 0.250 0.536 RESID 27 (E): 0.158 0.203 ----- -0.460 0.988 0.506 RESID 28 (P): ----- 0.470 -0.847 -0.559 0.787 ----- RESID 29 (V): -1.718 -0.232 0.232 -1.383 0.929 -0.214 RESID 30 (Y): 1.427 -0.709 ----- 2.738 -2.466 0.134 RESID 31 (P): ----- -0.212 -1.495 1.587 -0.140 ----- RESID 32 (G): -0.226 ----- 1.231 0.061 ----- 0.871 RESID 33 (P): ----- -0.259 -0.141 -1.009 3.146 ----- RESID 34 (A): -4.483 0.012 -1.009 -1.232 -1.006 -1.077 RESID 35 (T): -1.859 -0.088 ----- 0.810 -1.286 -0.225 RESID 36 (P): ----- 0.035 0.049 0.684 -0.156 ----- RESID 37 (E): -1.048 -0.070 1.539 1.562 0.613 -0.338 RESID 38 (Q): 3.797 0.402 0.428 -0.258 -0.254 0.388 RESID 39 (L): -0.848 0.519 1.052 -0.699 0.862 0.241 RESID 40 (N): -0.256 0.261 1.061 0.339 -0.154 -0.093 RESID 41 (R): 3.056 -0.264 0.524 2.736 -0.829 -0.045 RESID 42 (G): 0.155 ----- -1.895 1.319 ----- 0.134 RESID 43 (V): -5.954 -0.811 0.974 2.134 -3.554 0.406 RESID 44 (S): -2.228 0.158 0.025 1.629 2.402 -0.023 RESID 45 (F): -1.549 0.282 -0.264 0.612 -0.958 -0.351 RESID 46 (A): -3.431 -0.519 1.957 2.247 -1.328 -1.153 RESID 47 (E): -3.349 0.207 -0.183 -0.261 3.190 1.363 RESID 48 (E): 4.049 -0.441 -0.702 0.162 0.559 0.529 RESID 49 (N): -0.395 0.608 0.137 -0.160 -0.279 -0.267 RESID 50 (E): 4.622 0.014 -1.415 -1.262 -0.010 -1.725 RESID 51 (S): 5.979 0.057 0.895 -1.456 0.486 2.009 RESID 52 (L): -1.597 0.008 0.109 -0.113 -2.296 0.019 RESID 53 (D): 2.212 0.070 0.724 1.495 1.583 0.153 RESID 54 (D): 2.768 -0.301 0.862 1.800 -2.472 -0.221 RESID 55 (Q): 2.156 -0.266 -0.069 2.303 -3.041 ----- RESID 56 (N): -2.370 0.189 0.777 -0.983 -1.180 0.842 RESID 57 (I): 7.273 -0.121 -0.084 0.611 -0.149 0.399 RESID 58 (S): -0.638 0.768 1.035 -0.104 1.005 -0.074 RESID 59 (I): 1.990 -0.265 -1.789 1.217 2.628 1.062 RESID 60 (A): 0.600 0.609 -1.861 -0.419 2.198 0.009 RESID 61 (G): -9.029 ----- -0.097 1.004 ----- -0.412 RESID 62 (H): 0.649 -0.947 0.740 3.169 -0.800 0.921 RESID 63 (T): 10.414 0.265 -0.567 -2.740 -2.139 ----- RESID 64 (F): 3.474 0.270 2.012 -1.626 0.419 0.602 RESID 65 (I): 0.767 0.222 1.391 0.328 0.191 0.840 RESID 66 (D): -3.221 -0.123 0.502 -0.335 0.170 0.486 RESID 67 (R): -3.297 0.825 -1.872 -2.554 4.549 -0.460 RESID 68 (P): ----- 0.053 -0.891 -0.825 0.512 ----- RESID 69 (N): -1.123 0.374 -1.931 -2.020 0.830 -0.160 RESID 70 (Y): 4.034 0.002 -0.978 -0.068 2.580 0.636 RESID 71 (Q): 8.484 -1.202 -1.646 1.024 -4.493 1.774 RESID 72 (F): 8.935 0.316 0.416 -6.011 -4.274 0.550 RESID 73 (T): 4.430 -0.103 -0.272 3.452 0.608 1.047 RESID 74 (N): -2.124 0.410 0.614 -0.614 1.718 1.379 RESID 75 (L): 0.567 -0.693 -1.039 1.579 -0.695 0.198 RESID 76 (K): -5.914 0.282 -1.855 -1.331 -0.164 0.099 RESID 77 (A): 2.962 -0.036 1.471 1.015 0.724 0.055 RESID 78 (A): -0.469 -0.312 -1.183 0.875 -1.498 0.933 RESID 79 (K): -5.865 -0.112 -1.468 0.102 2.220 -0.457 RESID 80 (K): 2.573 -0.978 0.448 2.302 -1.027 0.020 RESID 81 (G): 9.380 ----- 0.231 0.690 ----- 1.303 RESID 82 (S): 2.634 -0.361 0.806 3.744 -1.779 1.137 RESID 83 (M): 1.399 0.459 1.692 -0.493 -1.860 -0.016 RESID 84 (V): -3.253 0.060 -0.759 -0.071 2.766 -0.190 RESID 85 (Y): -4.010 0.338 -0.113 -1.062 0.173 -0.172 RESID 86 (F): -0.695 0.667 -0.192 -2.280 1.202 -0.016 RESID 87 (K): 1.267 0.009 0.825 0.835 -1.405 0.398 RESID 88 (V): -6.206 -0.043 0.310 -0.942 0.803 -0.429 RESID 89 (G): -2.117 ----- 0.715 0.205 ----- 0.428 RESID 90 (N): 2.166 0.056 0.144 0.322 -1.317 0.608 RESID 91 (E): 0.274 0.077 0.782 -0.355 0.790 0.494 RESID 92 (T): 3.682 -0.413 0.176 1.011 -0.905 0.336 RESID 93 (R): 2.029 -0.159 -0.996 1.534 0.606 0.161 RESID 94 (K): 0.487 0.346 -0.796 -0.785 1.732 0.258 RESID 95 (Y): -1.675 -0.319 -1.437 -1.378 1.268 -0.137 RESID 96 (K): -3.528 -0.072 0.330 0.097 1.167 0.537 RESID 97 (M): -2.149 -0.555 -0.303 1.235 2.328 0.354 RESID 98 (T): 6.279 0.253 -1.721 -0.900 1.496 1.658 RESID 99 (S): -2.737 -0.212 ----- 0.172 -0.630 -0.200 RESID 100 (I): -0.109 -0.460 1.044 0.405 -0.163 -0.669 RESID 101 (R): -3.373 -0.073 0.129 0.482 -0.096 -0.091 RESID 102 (D): -0.905 0.304 -0.548 0.266 -0.486 -0.146 RESID 103 (V): 6.414 0.260 ----- 0.764 1.058 0.205 RESID 105 (P): ----- 0.062 ----- -0.809 1.371 ----- RESID 106 (T): -10.342 0.377 1.361 -3.031 0.968 -1.480 RESID 107 (D): 4.551 0.253 0.552 0.347 -1.799 -0.141 RESID 108 (V): -0.586 -0.352 1.106 2.024 -1.071 0.751 RESID 109 (E): ----- 0.295 0.602 0.256 0.892 0.300 RESID 110 (V): 3.596 -0.279 1.108 0.490 -0.871 -0.672 RESID 111 (L): -0.789 -0.681 2.243 1.404 -2.232 ----- RESID 112 (D): -0.312 -0.198 1.658 0.320 -0.198 -0.772 RESID 113 (E): -2.042 0.063 1.428 -0.203 0.844 0.108 RESID 114 (Q): 0.458 -0.106 0.644 -1.108 -1.566 0.101 RESID 115 (K): 2.514 -0.191 ----- 1.095 0.293 -0.098 RESID 116 (G): -2.662 ----- -0.267 -0.372 ----- -0.189 RESID 117 (K): 0.859 -0.213 1.210 0.454 -0.837 -0.688 RESID 118 (D): -0.705 0.016 -0.032 -1.403 0.387 -0.437 RESID 119 (K): 0.619 0.005 0.544 2.173 1.501 0.810 RESID 120 (Q): -5.254 0.410 -0.223 0.578 2.849 1.272 RESID 121 (L): -5.581 0.818 -0.008 -0.919 3.601 0.558 RESID 122 (T): -2.859 -0.099 -0.392 0.289 0.866 0.384 RESID 123 (L): -1.833 0.634 -0.296 -1.214 -1.160 0.710 RESID 124 (I): -3.462 0.733 1.461 -1.200 4.867 0.136 RESID 125 (T): -8.449 0.625 0.980 -2.771 2.732 -0.276 RESID 126 (C): -7.627 -0.054 -2.014 -4.302 16.039 -0.954 RESID 127 (D): -5.199 0.601 -1.696 -2.545 3.304 0.423 RESID 128 (D): 2.210 -0.254 -0.932 0.967 -0.786 1.347 RESID 129 (Y): 1.412 -0.642 1.256 1.178 -1.544 0.928 RESID 130 (N): 2.186 -0.045 -0.254 0.686 -0.517 0.385 RESID 131 (E): -0.905 -0.242 0.650 -0.163 0.268 0.504 RESID 132 (K): -2.368 0.143 0.920 -0.402 -0.128 0.176 RESID 133 (T): 0.412 -0.143 0.910 -0.530 -0.931 -0.284 RESID 134 (G): 0.152 ----- 1.029 0.582 ----- 0.368 RESID 135 (V): -0.542 0.161 0.934 0.427 1.456 -0.121 RESID 136 (W): 1.094 -0.978 0.667 1.158 -1.985 0.236 RESID 137 (E): 2.244 -0.209 -0.085 1.472 -0.859 -0.376 RESID 138 (K): -0.154 0.059 2.818 -0.259 -0.408 0.337 RESID 139 (R): -0.253 0.184 -0.235 0.064 4.562 -0.141 RESID 140 (K): ----- 0.552 -0.129 -1.699 2.116 -0.108 RESID 141 (I): -8.554 1.021 -0.393 -0.349 3.068 -0.172 RESID 142 (F): -5.086 -0.147 1.580 1.657 -1.709 0.813 RESID 143 (V): -6.577 0.417 0.666 0.723 0.423 0.059 RESID 144 (A): 0.860 -0.046 -1.268 0.024 0.714 0.755 RESID 145 (T): 0.442 0.356 0.940 0.506 -0.454 0.024 RESID 146 (E): 0.832 0.445 0.021 0.428 0.276 1.030 RESID 147 (V): -3.569 -0.029 0.140 0.754 -0.961 -0.670 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 133 Average Difference: 0.401 +/- 3.719 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 153 Average Difference: -0.012 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 135 Average Difference: -0.156 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 145 Average Difference: -0.122 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 2.168 ppm Count: 137 Average Difference: -0.392 +/- 2.140 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 132 Average Difference: -0.187 +/- 0.628 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.698 -0.330 RESID 2 (Q): C 175.240 175.240 175.202 0.038 RESID 2 (Q): CA 55.688 55.688 55.589 0.099 RESID 2 (Q): CB 29.642 29.642 29.351 0.291 RESID 3 (A): N 126.679 126.679 126.258 0.421 RESID 3 (A): HA 4.311 4.311 4.733 -0.422 RESID 3 (A): C 177.330 177.330 176.106 1.224 RESID 3 (A): CA 52.309 52.309 51.423 0.886 RESID 3 (A): CB 19.368 19.368 20.946 -1.578 RESID 3 (A): H 8.499 8.499 8.468 0.031 RESID 4 (K): N 122.322 122.322 122.425 -0.103 RESID 4 (K): HA 4.563 4.563 4.558 0.005 RESID 4 (K): CA 54.090 54.090 53.966 0.124 RESID 4 (K): CB 32.376 32.376 31.867 0.509 RESID 4 (K): H 8.319 8.319 8.443 -0.124 RESID 5 (P): HA 4.440 4.440 4.482 -0.042 RESID 5 (P): C 175.750 175.750 175.952 -0.202 RESID 5 (P): CA 63.027 63.027 63.222 -0.195 RESID 5 (P): CB 32.097 32.097 31.337 0.760 RESID 6 (Q): N 118.538 118.538 121.172 -2.634 RESID 6 (Q): HA 4.575 4.575 4.616 -0.041 RESID 6 (Q): C 175.530 175.530 173.787 1.743 RESID 6 (Q): CA 54.046 54.046 54.248 -0.202 RESID 6 (Q): CB 32.079 32.079 31.890 0.189 RESID 6 (Q): H 8.300 8.300 8.067 0.233 RESID 7 (I): N 125.023 125.023 122.632 2.391 RESID 7 (I): HA 4.251 4.251 4.619 -0.368 RESID 7 (I): CA 60.105 60.105 58.820 1.285 RESID 7 (I): CB 38.994 38.994 39.161 -0.167 RESID 7 (I): H 8.583 8.583 8.536 0.047 RESID 8 (P): HA 4.259 4.259 4.889 -0.630 RESID 8 (P): C 176.970 176.970 176.150 0.820 RESID 8 (P): CA 64.933 64.933 62.269 2.664 RESID 8 (P): CB 32.197 32.197 33.124 -0.927 RESID 9 (K): N 119.660 119.660 115.512 4.148 RESID 9 (K): HA 4.270 4.270 4.328 -0.058 RESID 9 (K): C 177.250 177.250 176.365 0.885 RESID 9 (K): CA 56.435 56.435 56.809 -0.374 RESID 9 (K): CB 32.530 32.530 32.834 -0.305 RESID 9 (K): H 8.225 8.225 8.263 -0.038 RESID 10 (D): N 118.815 118.815 120.361 -1.546 RESID 10 (D): HA 4.604 4.604 4.615 -0.011 RESID 10 (D): C 176.650 176.650 176.673 -0.023 RESID 10 (D): CA 53.190 53.190 54.336 -1.146 RESID 10 (D): CB 41.349 41.349 42.421 -1.072 RESID 10 (D): H 7.431 7.431 8.116 -0.685 RESID 11 (K): N 124.165 124.165 120.722 3.443 RESID 11 (K): HA 3.907 3.907 4.351 -0.444 RESID 11 (K): C 175.770 175.770 176.686 -0.916 RESID 11 (K): CA 58.103 58.103 57.044 1.059 RESID 11 (K): CB 31.758 31.758 32.631 -0.873 RESID 11 (K): H 8.493 8.493 8.539 -0.046 RESID 12 (S): N 111.394 111.394 113.667 -2.273 RESID 12 (S): HA 4.303 4.303 4.430 -0.127 RESID 12 (S): C 174.080 174.080 174.282 -0.202 RESID 12 (S): CA 58.527 58.527 58.525 0.002 RESID 12 (S): CB 64.762 64.762 62.989 1.773 RESID 12 (S): H 8.678 8.678 8.359 0.319 RESID 13 (K): N 124.407 124.407 121.848 2.559 RESID 13 (K): HA 4.517 4.517 4.582 -0.065 RESID 13 (K): C 174.050 174.050 174.447 -0.397 RESID 13 (K): CA 54.713 54.713 54.696 0.017 RESID 13 (K): CB 33.820 33.820 33.889 -0.069 RESID 13 (K): H 7.620 7.620 7.439 0.181 RESID 14 (V): N 119.792 119.792 124.150 -4.358 RESID 14 (V): HA 2.900 2.900 3.991 -1.091 RESID 14 (V): C 176.720 176.720 175.350 1.370 RESID 14 (V): CA 63.991 63.991 60.863 3.128 RESID 14 (V): CB 32.697 32.697 32.435 0.262 RESID 14 (V): H 7.821 7.821 8.809 -0.988 RESID 15 (A): N 128.347 128.347 130.237 -1.890 RESID 15 (A): HA 4.401 4.401 4.580 -0.179 RESID 15 (A): C 176.960 176.960 176.309 0.651 RESID 15 (A): CA 52.340 52.340 52.854 -0.514 RESID 15 (A): CB 21.979 21.979 20.680 1.300 RESID 15 (A): H 9.307 9.307 8.274 1.033 RESID 16 (G): N 104.404 104.404 103.756 0.648 RESID 16 (G): C 170.170 170.170 171.426 -1.256 RESID 16 (G): CA 45.522 45.522 45.450 0.072 RESID 16 (G): H 7.405 7.405 7.260 0.145 RESID 17 (Y): N 117.528 117.528 119.261 -1.733 RESID 17 (Y): HA 5.285 5.285 4.835 0.450 RESID 17 (Y): C 174.370 174.370 174.221 0.149 RESID 17 (Y): CA 57.439 57.439 57.672 -0.233 RESID 17 (Y): CB 42.924 42.924 42.374 0.550 RESID 17 (Y): H 8.917 8.917 8.614 0.303 RESID 18 (I): N 123.131 123.131 125.224 -2.093 RESID 18 (I): HA 5.575 5.575 4.851 0.724 RESID 18 (I): C 172.860 172.860 174.065 -1.205 RESID 18 (I): CA 57.480 57.480 60.006 -2.526 RESID 18 (I): CB 42.581 42.581 40.527 2.054 RESID 18 (I): H 9.468 9.468 8.836 0.632 RESID 19 (E): N 126.401 126.401 128.648 -2.247 RESID 19 (E): HA 5.481 5.481 5.231 0.250 RESID 19 (E): C 175.910 175.910 175.289 0.621 RESID 19 (E): CA 54.340 54.340 55.113 -0.773 RESID 19 (E): CB 33.870 33.870 33.075 0.795 RESID 19 (E): H 9.336 9.336 8.991 0.345 RESID 20 (I): N 121.571 121.571 124.898 -3.327 RESID 20 (I): HA 4.995 4.995 5.002 -0.007 RESID 20 (I): CA 58.423 58.423 58.138 0.285 RESID 20 (I): CB 39.658 39.658 39.875 -0.217 RESID 20 (I): H 8.791 8.791 9.176 -0.385 RESID 21 (P): HA 4.597 4.597 4.347 0.250 RESID 21 (P): C 180.260 180.260 178.710 1.550 RESID 21 (P): CA 66.040 66.040 65.653 0.387 RESID 21 (P): CB 32.103 32.103 31.893 0.210 RESID 22 (D): N 118.233 118.233 118.916 -0.683 RESID 22 (D): HA 4.430 4.430 4.506 -0.076 RESID 22 (D): C 175.920 175.920 176.220 -0.300 RESID 22 (D): CA 56.904 56.904 56.343 0.561 RESID 22 (D): CB 40.129 40.129 40.457 -0.328 RESID 22 (D): H 9.847 9.847 8.573 1.274 RESID 23 (A): N 117.465 117.465 119.097 -1.632 RESID 23 (A): HA 4.514 4.514 4.470 0.044 RESID 23 (A): C 175.850 175.850 176.396 -0.546 RESID 23 (A): CA 50.045 50.045 50.737 -0.692 RESID 23 (A): CB 21.971 21.971 20.497 1.474 RESID 23 (A): H 7.499 7.499 7.385 0.114 RESID 24 (D): N 119.319 119.319 117.550 1.769 RESID 24 (D): HA 4.317 4.317 4.293 0.024 RESID 24 (D): C 174.610 174.610 175.307 -0.697 RESID 24 (D): CA 55.609 55.609 55.272 0.337 RESID 24 (D): CB 39.919 39.919 39.834 0.085 RESID 24 (D): H 8.103 8.103 7.765 0.338 RESID 25 (I): N 116.375 116.375 119.373 -2.998 RESID 25 (I): HA 4.414 4.414 4.201 0.213 RESID 25 (I): C 176.540 176.540 175.059 1.481 RESID 25 (I): CA 60.980 60.980 61.285 -0.305 RESID 25 (I): CB 40.753 40.753 39.451 1.302 RESID 25 (I): H 7.081 7.081 7.973 -0.892 RESID 26 (K): N 133.878 133.878 128.892 4.986 RESID 26 (K): HA 5.072 5.072 5.043 0.029 RESID 26 (K): C 175.010 175.010 174.645 0.365 RESID 26 (K): CA 56.936 56.936 55.338 1.598 RESID 26 (K): CB 33.730 33.730 33.561 0.169 RESID 26 (K): H 9.440 9.440 8.780 0.660 RESID 27 (E): N 123.836 123.836 124.368 -0.532 RESID 27 (E): HA 5.242 5.242 4.753 0.489 RESID 27 (E): CA 52.440 52.440 52.663 -0.223 RESID 27 (E): CB 34.397 34.397 32.904 1.493 RESID 27 (E): H 8.941 8.941 8.359 0.582 RESID 28 (P): HA 4.269 4.269 3.505 0.764 RESID 28 (P): C 174.590 174.590 175.318 -0.728 RESID 28 (P): CA 61.601 61.601 62.198 -0.597 RESID 28 (P): CB 32.693 32.693 31.503 1.190 RESID 29 (V): N 120.301 120.301 123.642 -3.341 RESID 29 (V): HA 4.224 4.224 4.192 0.032 RESID 29 (V): C 174.930 174.930 174.862 0.068 RESID 29 (V): CA 60.019 60.019 61.726 -1.707 RESID 29 (V): CB 33.542 33.542 31.693 1.849 RESID 29 (V): H 8.235 8.235 8.296 -0.061 RESID 30 (Y): N 127.543 127.543 127.429 0.114 RESID 30 (Y): HA 4.657 4.657 5.104 -0.447 RESID 30 (Y): CA 57.678 57.678 55.574 2.104 RESID 30 (Y): CB 38.442 38.442 40.062 -1.620 RESID 30 (Y): H 9.292 9.292 9.040 0.252 RESID 31 (P): HA 4.501 4.501 4.840 -0.339 RESID 31 (P): C 174.470 174.470 176.265 -1.795 RESID 31 (P): CA 63.901 63.901 62.677 1.224 RESID 31 (P): CB 33.651 33.651 33.677 -0.026 RESID 32 (G): N 106.993 106.993 108.373 -1.380 RESID 32 (G): C 172.720 172.720 171.446 1.274 RESID 32 (G): CA 44.575 44.575 44.746 -0.171 RESID 32 (G): H 8.701 8.701 8.264 0.437 RESID 33 (P): HA 4.037 4.037 4.888 -0.851 RESID 33 (P): C 176.030 176.030 176.677 -0.647 RESID 33 (P): CA 61.581 61.581 61.959 -0.377 RESID 33 (P): CB 35.019 35.019 32.545 2.474 RESID 34 (A): N 123.690 123.690 125.008 -1.318 RESID 34 (A): HA 4.280 4.280 4.273 0.007 RESID 34 (A): C 176.520 176.520 177.371 -0.851 RESID 34 (A): CA 51.693 51.693 53.012 -1.319 RESID 34 (A): CB 17.899 17.899 18.253 -0.354 RESID 34 (A): H 7.422 7.422 8.570 -1.148 RESID 35 (T): N 113.816 113.816 116.508 -2.692 RESID 35 (T): HA 4.673 4.673 4.694 -0.021 RESID 35 (T): CA 59.592 59.592 58.802 0.790 RESID 35 (T): CB 68.387 68.387 70.002 -1.615 RESID 35 (T): H 7.732 7.732 7.708 0.024 RESID 36 (P): HA 4.219 4.219 4.181 0.038 RESID 36 (P): C 178.690 178.690 178.687 0.003 RESID 36 (P): CA 66.303 66.303 65.344 0.959 RESID 36 (P): CB 31.644 31.644 31.717 -0.073 RESID 37 (E): N 114.969 114.969 115.854 -0.885 RESID 37 (E): HA 3.994 3.994 4.009 -0.015 RESID 37 (E): C 178.900 178.900 177.775 1.125 RESID 37 (E): CA 59.839 59.839 58.822 1.017 RESID 37 (E): CB 29.269 29.269 28.817 0.452 RESID 37 (E): H 8.375 8.375 8.815 -0.440 RESID 38 (Q): N 122.421 122.421 118.007 4.414 RESID 38 (Q): HA 4.414 4.414 4.031 0.383 RESID 38 (Q): C 178.920 178.920 178.195 0.725 RESID 38 (Q): CA 57.879 57.879 58.011 -0.132 RESID 38 (Q): CB 29.175 29.175 29.725 -0.550 RESID 38 (Q): H 7.766 7.766 7.593 0.173 RESID 39 (L): N 117.740 117.740 120.303 -2.563 RESID 39 (L): HA 4.669 4.669 4.044 0.625 RESID 39 (L): C 178.720 178.720 179.138 -0.418 RESID 39 (L): CA 56.031 56.031 57.062 -1.031 RESID 39 (L): CB 41.341 41.341 40.442 0.899 RESID 39 (L): H 8.370 8.370 8.311 0.059 RESID 40 (N): N 115.479 115.479 117.181 -1.702 RESID 40 (N): HA 4.626 4.626 4.022 0.604 RESID 40 (N): C 177.680 177.680 176.644 1.036 RESID 40 (N): CA 54.958 54.958 55.170 -0.212 RESID 40 (N): CB 38.560 38.560 38.481 0.079 RESID 40 (N): H 7.433 7.433 7.785 -0.352 RESID 41 (R): N 121.156 121.156 116.491 4.665 RESID 41 (R): HA 3.960 3.960 4.128 -0.168 RESID 41 (R): C 176.820 176.820 176.335 0.485 RESID 41 (R): CA 58.090 58.090 57.025 1.065 RESID 41 (R): CB 29.361 29.361 30.673 -1.312 RESID 41 (R): H 7.729 7.729 7.543 0.186 RESID 42 (G): N 105.805 105.805 104.729 1.076 RESID 42 (G): C 171.230 171.230 172.474 -1.244 RESID 42 (G): CA 46.084 46.084 45.245 0.839 RESID 42 (G): H 7.796 7.796 7.520 0.276 RESID 43 (V): N 117.074 117.074 122.047 -4.973 RESID 43 (V): HA 3.742 3.742 4.823 -1.081 RESID 43 (V): C 175.310 175.310 174.547 0.763 RESID 43 (V): CA 63.294 63.294 61.600 1.694 RESID 43 (V): CB 29.968 29.968 35.002 -5.034 RESID 43 (V): H 8.417 8.417 7.757 0.660 RESID 44 (S): N 117.433 117.433 119.122 -1.689 RESID 44 (S): HA 5.469 5.469 5.309 0.160 RESID 44 (S): C 173.830 173.830 173.808 0.022 RESID 44 (S): CA 57.576 57.576 56.636 0.940 RESID 44 (S): CB 68.363 68.363 66.842 1.521 RESID 44 (S): H 8.076 8.076 8.466 -0.390 RESID 45 (F): N 120.559 120.559 119.904 0.655 RESID 45 (F): HA 4.844 4.844 4.719 0.125 RESID 45 (F): C 175.380 175.380 176.246 -0.866 RESID 45 (F): CA 59.256 59.256 58.289 0.967 RESID 45 (F): CB 38.173 38.173 39.802 -1.629 RESID 45 (F): H 7.763 7.763 7.996 -0.233 RESID 46 (A): N 120.994 120.994 120.599 0.395 RESID 46 (A): HA 3.851 3.851 4.656 -0.805 RESID 46 (A): C 179.960 179.960 177.431 2.529 RESID 46 (A): CA 55.518 55.518 51.389 4.130 RESID 46 (A): CB 18.536 18.536 20.102 -1.566 RESID 46 (A): H 7.802 7.802 8.877 -1.075 RESID 47 (E): N 115.261 115.261 119.679 -4.418 RESID 47 (E): HA 4.641 4.641 4.551 0.090 RESID 47 (E): C 176.610 176.610 176.357 0.253 RESID 47 (E): CA 54.572 54.572 54.951 -0.379 RESID 47 (E): CB 33.717 33.717 31.439 2.278 RESID 47 (E): H 9.045 9.045 8.261 0.784 RESID 48 (E): N 122.843 122.843 118.033 4.810 RESID 48 (E): HA 3.605 3.605 4.405 -0.800 RESID 48 (E): C 176.260 176.260 176.391 -0.131 RESID 48 (E): CA 58.659 58.659 56.699 1.960 RESID 48 (E): CB 30.345 30.345 30.528 -0.183 RESID 48 (E): H 9.220 9.220 8.874 0.346 RESID 49 (N): N 114.278 114.278 118.111 -3.833 RESID 49 (N): HA 4.813 4.813 4.889 -0.076 RESID 49 (N): C 174.530 174.530 175.472 -0.942 RESID 49 (N): CA 52.322 52.322 52.652 -0.330 RESID 49 (N): CB 37.179 37.179 39.973 -2.794 RESID 49 (N): H 8.288 8.288 8.010 0.278 RESID 50 (E): N 120.295 120.295 121.291 -0.996 RESID 50 (E): HA 4.248 4.248 4.361 -0.113 RESID 50 (E): C 173.650 173.650 175.600 -1.950 RESID 50 (E): CA 55.656 55.656 56.157 -0.501 RESID 50 (E): CB 29.497 29.497 27.725 1.772 RESID 50 (E): H 6.604 6.604 8.804 -2.200 RESID 51 (S): N 120.204 120.204 117.586 2.618 RESID 51 (S): HA 4.711 4.711 4.584 0.127 RESID 51 (S): C 174.920 174.920 174.382 0.538 RESID 51 (S): CA 55.810 55.810 58.153 -2.343 RESID 51 (S): CB 65.607 65.607 62.933 2.674 RESID 51 (S): H 9.595 9.595 7.902 1.693 RESID 52 (L): N 123.411 123.411 119.219 4.192 RESID 52 (L): HA 4.295 4.295 4.628 -0.333 RESID 52 (L): C 177.180 177.180 176.899 0.281 RESID 52 (L): CA 55.921 55.921 56.074 -0.153 RESID 52 (L): CB 40.169 40.169 42.614 -2.446 RESID 52 (L): H 8.778 8.778 7.791 0.987 RESID 53 (D): N 118.958 118.958 117.499 1.459 RESID 53 (D): HA 4.867 4.867 4.649 0.218 RESID 53 (D): C 176.010 176.010 175.803 0.207 RESID 53 (D): CA 54.281 54.281 53.461 0.820 RESID 53 (D): CB 41.950 41.950 41.030 0.920 RESID 53 (D): H 8.261 8.261 7.973 0.288 RESID 54 (D): N 122.643 122.643 119.098 3.545 RESID 54 (D): HA 4.392 4.392 4.764 -0.372 RESID 54 (D): C 176.670 176.670 175.823 0.847 RESID 54 (D): CA 55.256 55.256 52.965 2.292 RESID 54 (D): CB 40.519 40.519 42.469 -1.950 RESID 54 (D): H 7.326 7.326 8.024 -0.698 RESID 55 (Q): N 119.949 119.949 116.634 3.315 RESID 55 (Q): HA 3.992 3.992 4.356 -0.364 RESID 55 (Q): C 175.280 175.280 176.040 -0.760 RESID 55 (Q): CA 59.550 59.550 57.204 2.346 RESID 55 (Q): CB 26.428 26.428 29.942 -3.514 RESID 56 (N): N 115.264 115.264 117.705 -2.441 RESID 56 (N): HA 5.094 5.094 5.004 0.090 RESID 56 (N): C 175.060 175.060 174.702 0.358 RESID 56 (N): CA 51.118 51.118 52.469 -1.351 RESID 56 (N): CB 38.460 38.460 40.133 -1.673 RESID 56 (N): H 9.272 9.272 7.926 1.346 RESID 57 (I): N 132.871 132.871 123.873 8.998 RESID 57 (I): HA 4.276 4.276 4.268 0.008 RESID 57 (I): C 174.360 174.360 174.378 -0.018 RESID 57 (I): CA 61.017 61.017 60.525 0.492 RESID 57 (I): CB 38.941 38.941 39.559 -0.618 RESID 57 (I): H 8.140 8.140 8.051 0.089 RESID 58 (S): N 123.550 123.550 123.975 -0.425 RESID 58 (S): HA 5.809 5.809 4.945 0.864 RESID 58 (S): C 174.820 174.820 173.953 0.867 RESID 58 (S): CA 57.523 57.523 58.202 -0.679 RESID 58 (S): CB 64.172 64.172 62.857 1.315 RESID 58 (S): H 8.370 8.370 9.412 -1.042 RESID 59 (I): N 127.136 127.136 124.743 2.393 RESID 59 (I): HA 4.257 4.257 4.618 -0.361 RESID 59 (I): C 172.420 172.420 174.206 -1.786 RESID 59 (I): CA 61.282 61.282 59.919 1.363 RESID 59 (I): CB 42.311 42.311 40.270 2.041 RESID 59 (I): H 9.283 9.283 9.112 0.171 RESID 60 (A): N 129.776 129.776 125.823 3.953 RESID 60 (A): HA 5.626 5.626 5.007 0.619 RESID 60 (A): C 174.470 174.470 175.921 -1.451 RESID 60 (A): CA 49.721 49.721 50.151 -0.430 RESID 60 (A): CB 22.858 22.858 22.945 -0.087 RESID 60 (A): H 9.194 9.194 9.031 0.163 RESID 61 (G): N 102.548 102.548 107.815 -5.267 RESID 61 (G): C 171.770 171.770 173.854 -2.084 RESID 61 (G): CA 44.378 44.378 44.051 0.327 RESID 61 (G): H 7.993 7.993 7.953 0.040 RESID 62 (H): N 119.886 119.886 117.260 2.626 RESID 62 (H): HA 4.648 4.648 4.867 -0.219 RESID 62 (H): C 175.030 175.030 174.770 0.260 RESID 62 (H): CA 56.512 56.512 54.430 2.082 RESID 62 (H): CB 32.223 32.223 31.724 0.499 RESID 62 (H): H 9.169 9.169 9.040 0.129 RESID 63 (T): N 125.520 125.520 115.372 10.148 RESID 63 (T): HA 4.789 4.789 3.768 1.021 RESID 63 (T): C 172.790 172.790 173.559 -0.769 RESID 63 (T): CA 58.820 58.820 62.387 -3.567 RESID 63 (T): CB 68.221 68.221 69.621 -1.399 RESID 64 (F): N 125.400 125.400 120.931 4.469 RESID 64 (F): HA 5.107 5.107 4.703 0.404 RESID 64 (F): C 175.960 175.960 173.798 2.162 RESID 64 (F): CA 55.653 55.653 55.504 0.149 RESID 64 (F): CB 42.154 42.154 39.970 2.184 RESID 64 (F): H 8.787 8.787 7.197 1.589 RESID 65 (I): N 121.692 121.692 122.987 -1.295 RESID 65 (I): HA 3.997 3.997 3.933 0.064 RESID 65 (I): C 176.130 176.130 175.952 0.178 RESID 65 (I): CA 63.293 63.293 61.699 1.594 RESID 65 (I): CB 38.464 38.464 38.898 -0.434 RESID 65 (I): H 8.731 8.731 8.386 0.345 RESID 66 (D): N 117.254 117.254 123.166 -5.912 RESID 66 (D): HA 4.610 4.610 4.573 0.037 RESID 66 (D): C 175.730 175.730 176.387 -0.657 RESID 66 (D): CA 54.001 54.001 54.826 -0.825 RESID 66 (D): CB 40.467 40.467 41.270 -0.803 RESID 66 (D): H 8.432 8.432 8.467 -0.035 RESID 67 (R): N 119.705 119.705 119.865 -0.160 RESID 67 (R): HA 4.862 4.862 4.626 0.236 RESID 67 (R): C 172.710 172.710 174.991 -2.281 RESID 67 (R): CA 53.460 53.460 53.828 -0.367 RESID 67 (R): CB 32.134 32.134 30.539 1.595 RESID 67 (R): H 7.789 7.789 8.310 -0.521 RESID 68 (P): HA 4.332 4.332 3.980 0.352 RESID 68 (P): C 176.880 176.880 177.059 -0.179 RESID 68 (P): CA 64.468 64.468 64.202 0.266 RESID 68 (P): CB 32.411 32.411 31.568 0.843 RESID 69 (N): N 113.699 113.699 113.329 0.370 RESID 69 (N): HA 4.872 4.872 4.423 0.449 RESID 69 (N): C 174.510 174.510 175.168 -0.658 RESID 69 (N): CA 53.187 53.187 54.730 -1.543 RESID 69 (N): CB 38.728 38.728 37.530 1.198 RESID 69 (N): H 8.485 8.485 8.614 -0.129 RESID 70 (Y): N 120.850 120.850 117.303 3.547 RESID 70 (Y): HA 4.673 4.673 4.622 0.051 RESID 70 (Y): C 175.380 175.380 174.929 0.451 RESID 70 (Y): CA 57.518 57.518 57.346 0.172 RESID 70 (Y): CB 40.697 40.697 40.403 0.294 RESID 70 (Y): H 7.906 7.906 7.265 0.641 RESID 71 (Q): N 127.817 127.817 117.464 10.353 RESID 71 (Q): HA 3.020 3.020 4.044 -1.024 RESID 71 (Q): C 175.450 175.450 176.905 -1.455 RESID 71 (Q): CA 59.286 59.286 54.771 4.515 RESID 71 (Q): CB 25.185 25.185 29.868 -4.683 RESID 71 (Q): H 9.200 9.200 7.414 1.786 RESID 72 (F): N 121.430 121.430 116.976 4.454 RESID 72 (F): HA 5.064 5.064 4.738 0.326 RESID 72 (F): C 176.550 176.550 177.495 -0.945 RESID 72 (F): CA 52.341 52.341 58.263 -5.922 RESID 72 (F): CB 37.731 37.731 38.209 -0.478 RESID 72 (F): H 8.378 8.378 8.755 -0.377 RESID 73 (T): N 121.742 121.742 117.129 4.613 RESID 73 (T): HA 4.176 4.176 4.220 -0.044 RESID 73 (T): C 175.710 175.710 175.551 0.159 RESID 73 (T): CA 68.104 68.104 64.922 3.182 RESID 73 (T): CB 69.543 69.543 68.036 1.507 RESID 73 (T): H 8.853 8.853 7.799 1.054 RESID 74 (N): N 117.260 117.260 119.454 -2.194 RESID 74 (N): HA 5.081 5.081 4.748 0.333 RESID 74 (N): C 176.690 176.690 176.079 0.611 RESID 74 (N): CA 52.326 52.326 53.095 -0.769 RESID 74 (N): CB 39.614 39.614 38.765 0.849 RESID 74 (N): H 9.807 9.807 7.649 2.158 RESID 75 (L): N 122.386 122.386 121.509 0.877 RESID 75 (L): HA 3.455 3.455 4.309 -0.854 RESID 75 (L): C 176.090 176.090 176.930 -0.840 RESID 75 (L): CA 57.548 57.548 55.161 2.387 RESID 75 (L): CB 41.058 41.058 41.714 -0.656 RESID 75 (L): H 7.781 7.781 7.484 0.297 RESID 76 (K): N 112.361 112.361 118.567 -6.206 RESID 76 (K): HA 4.299 4.299 4.159 0.140 RESID 76 (K): C 175.780 175.780 177.424 -1.644 RESID 76 (K): CA 57.627 57.627 58.502 -0.875 RESID 76 (K): CB 31.550 31.550 31.736 -0.186 RESID 76 (K): H 7.503 7.503 7.492 0.011 RESID 77 (A): N 123.518 123.518 122.493 1.025 RESID 77 (A): HA 4.260 4.260 4.290 -0.030 RESID 77 (A): C 178.480 178.480 177.429 1.051 RESID 77 (A): CA 53.030 53.030 53.003 0.027 RESID 77 (A): CB 19.412 19.412 19.078 0.334 RESID 77 (A): H 7.872 7.872 7.577 0.295 RESID 78 (A): N 120.458 120.458 121.088 -0.630 RESID 78 (A): HA 4.088 4.088 4.375 -0.287 RESID 78 (A): C 174.780 174.780 176.172 -1.392 RESID 78 (A): CA 51.953 51.953 51.409 0.544 RESID 78 (A): CB 19.194 19.194 20.459 -1.265 RESID 78 (A): H 8.077 8.077 7.113 0.964 RESID 79 (K): N 116.811 116.811 120.984 -4.173 RESID 79 (K): HA 4.577 4.577 4.792 -0.215 RESID 79 (K): C 176.560 176.560 177.059 -0.499 RESID 79 (K): CA 54.039 54.039 55.135 -1.095 RESID 79 (K): CB 35.860 35.860 34.294 1.566 RESID 79 (K): H 8.397 8.397 8.816 -0.419 RESID 80 (K): N 120.563 120.563 118.984 1.579 RESID 80 (K): HA 3.604 3.604 4.603 -0.999 RESID 80 (K): C 177.710 177.710 177.065 0.645 RESID 80 (K): CA 59.783 59.783 57.732 2.051 RESID 80 (K): CB 31.520 31.520 32.136 -0.616 RESID 80 (K): H 8.574 8.574 8.702 -0.128 RESID 81 (G): N 114.630 114.630 104.385 10.245 RESID 81 (G): C 174.530 174.530 174.054 0.476 RESID 81 (G): CA 45.080 45.080 44.412 0.668 RESID 81 (G): H 9.240 9.240 7.942 1.298 RESID 82 (S): N 119.022 119.022 116.580 2.442 RESID 82 (S): HA 4.285 4.285 4.533 -0.248 RESID 82 (S): C 173.990 173.990 172.663 1.327 RESID 82 (S): CA 61.863 61.863 58.568 3.295 RESID 82 (S): CB 63.409 63.409 64.919 -1.510 RESID 82 (S): H 8.610 8.610 7.968 0.642 RESID 83 (M): N 122.063 122.063 122.008 0.055 RESID 83 (M): HA 5.123 5.123 4.678 0.445 RESID 83 (M): C 176.200 176.200 174.183 2.017 RESID 83 (M): CA 53.772 53.772 54.325 -0.553 RESID 83 (M): CB 32.105 32.105 34.390 -2.285 RESID 83 (M): H 8.486 8.486 8.948 -0.462 RESID 84 (V): N 121.268 121.268 127.501 -6.233 RESID 84 (V): HA 4.438 4.438 4.290 0.148 RESID 84 (V): C 173.730 173.730 174.553 -0.823 RESID 84 (V): CA 60.769 60.769 61.576 -0.807 RESID 84 (V): CB 35.552 35.552 32.994 2.558 RESID 84 (V): H 8.784 8.784 8.910 -0.126 RESID 85 (Y): N 123.674 123.674 126.919 -3.245 RESID 85 (Y): HA 5.688 5.688 5.437 0.251 RESID 85 (Y): C 174.790 174.790 174.986 -0.196 RESID 85 (Y): CA 55.812 55.812 56.722 -0.910 RESID 85 (Y): CB 40.740 40.740 40.806 -0.066 RESID 85 (Y): H 9.296 9.296 9.384 -0.088 RESID 86 (F): N 125.339 125.339 125.509 -0.170 RESID 86 (F): HA 5.997 5.997 5.101 0.896 RESID 86 (F): C 173.530 173.530 173.747 -0.217 RESID 86 (F): CA 53.702 53.702 56.138 -2.436 RESID 86 (F): CB 42.873 42.873 41.668 1.205 RESID 86 (F): H 9.665 9.665 9.852 -0.187 RESID 87 (K): N 130.196 130.196 129.545 0.651 RESID 87 (K): HA 5.163 5.163 5.196 -0.033 RESID 87 (K): C 175.040 175.040 174.989 0.051 RESID 87 (K): CA 55.362 55.362 54.675 0.687 RESID 87 (K): CB 34.381 34.381 34.835 -0.454 RESID 87 (K): H 9.434 9.434 8.884 0.550 RESID 88 (V): N 121.182 121.182 122.483 -1.301 RESID 88 (V): HA 4.374 4.374 4.519 -0.145 RESID 88 (V): C 175.770 175.770 175.922 -0.152 RESID 88 (V): CA 59.360 59.360 59.901 -0.541 RESID 88 (V): CB 33.952 33.952 32.495 1.457 RESID 88 (V): H 8.072 8.072 8.647 -0.575 RESID 89 (G): N 115.699 115.699 116.894 -1.195 RESID 89 (G): C 175.140 175.140 174.700 0.440 RESID 89 (G): CA 47.237 47.237 47.060 0.176 RESID 89 (G): H 9.071 9.071 8.271 0.800 RESID 90 (N): N 124.843 124.843 123.972 0.871 RESID 90 (N): HA 4.790 4.790 4.816 -0.026 RESID 90 (N): C 174.960 174.960 174.580 0.380 RESID 90 (N): CA 53.126 53.126 53.005 0.121 RESID 90 (N): CB 38.672 38.672 40.118 -1.446 RESID 90 (N): H 9.015 9.015 8.252 0.763 RESID 91 (E): N 121.207 121.207 121.158 0.049 RESID 91 (E): HA 4.614 4.614 4.579 0.035 RESID 91 (E): C 175.740 175.740 175.298 0.442 RESID 91 (E): CA 55.763 55.763 56.168 -0.405 RESID 91 (E): CB 32.505 32.505 31.762 0.743 RESID 91 (E): H 8.459 8.459 7.858 0.601 RESID 92 (T): N 120.456 120.456 118.879 1.577 RESID 92 (T): HA 4.662 4.662 4.864 -0.202 RESID 92 (T): C 174.150 174.150 173.840 0.310 RESID 92 (T): CA 62.719 62.719 61.785 0.934 RESID 92 (T): CB 69.590 69.590 69.711 -0.121 RESID 92 (T): H 8.755 8.755 8.548 0.207 RESID 93 (R): N 129.018 129.018 127.250 1.768 RESID 93 (R): HA 4.512 4.512 4.637 -0.125 RESID 93 (R): C 174.530 174.530 175.307 -0.777 RESID 93 (R): CA 56.040 56.040 55.197 0.843 RESID 93 (R): CB 32.703 32.703 32.589 0.114 RESID 93 (R): H 9.333 9.333 9.113 0.220 RESID 94 (K): N 122.361 122.361 122.900 -0.539 RESID 94 (K): HA 5.116 5.116 5.275 -0.159 RESID 94 (K): C 174.680 174.680 175.571 -0.891 RESID 94 (K): CA 55.194 55.194 55.270 -0.076 RESID 94 (K): CB 35.582 35.582 34.091 1.491 RESID 94 (K): H 8.415 8.415 8.762 -0.347 RESID 95 (Y): N 119.716 119.716 121.650 -1.934 RESID 95 (Y): HA 5.068 5.068 5.412 -0.344 RESID 95 (Y): C 173.340 173.340 174.691 -1.351 RESID 95 (Y): CA 55.226 55.226 56.724 -1.498 RESID 95 (Y): CB 43.500 43.500 42.481 1.018 RESID 95 (Y): H 9.063 9.063 9.317 -0.254 RESID 96 (K): N 119.676 119.676 122.085 -2.409 RESID 96 (K): HA 5.110 5.110 5.127 -0.017 RESID 96 (K): C 176.800 176.800 177.097 -0.297 RESID 96 (K): CA 54.248 54.248 54.250 -0.002 RESID 96 (K): CB 36.440 36.440 34.531 1.909 RESID 96 (K): H 8.997 8.997 8.770 0.227 RESID 97 (M): N 125.305 125.305 128.310 -3.005 RESID 97 (M): HA 4.566 4.566 4.614 -0.048 RESID 97 (M): C 176.090 176.090 176.530 -0.440 RESID 97 (M): CA 57.123 57.123 55.827 1.296 RESID 97 (M): CB 32.490 32.490 30.008 2.482 RESID 97 (M): H 9.234 9.234 8.921 0.313 RESID 98 (T): N 120.886 120.886 114.087 6.799 RESID 98 (T): HA 4.569 4.569 4.142 0.427 RESID 98 (T): C 173.850 173.850 175.549 -1.699 RESID 98 (T): CA 62.730 62.730 64.227 -1.497 RESID 98 (T): CB 70.844 70.844 69.177 1.667 RESID 98 (T): H 10.168 10.168 8.504 1.664 RESID 99 (S): N 115.211 115.211 117.594 -2.383 RESID 99 (S): HA 4.632 4.632 4.757 -0.125 RESID 99 (S): CA 58.227 58.227 57.480 0.747 RESID 99 (S): CB 64.728 64.728 65.105 -0.377 RESID 99 (S): H 7.853 7.853 7.889 -0.036 RESID 100 (I): N 125.517 125.517 125.492 0.025 RESID 100 (I): HA 4.702 4.702 5.076 -0.374 RESID 100 (I): C 175.820 175.820 175.149 0.671 RESID 100 (I): CA 61.004 61.004 60.791 0.213 RESID 100 (I): CB 41.608 41.608 41.447 0.161 RESID 100 (I): H 8.117 8.117 8.800 -0.683 RESID 101 (R): N 124.429 124.429 127.366 -2.937 RESID 101 (R): HA 4.708 4.708 4.877 -0.169 RESID 101 (R): C 173.570 173.570 173.820 -0.250 RESID 101 (R): CA 54.861 54.861 54.484 0.377 RESID 101 (R): CB 33.844 33.844 34.113 -0.269 RESID 101 (R): H 8.805 8.805 8.916 -0.111 RESID 102 (D): N 121.743 121.743 121.333 0.410 RESID 102 (D): HA 5.265 5.265 5.176 0.089 RESID 102 (D): C 175.910 175.910 174.657 1.253 RESID 102 (D): CA 54.192 54.192 52.976 1.216 RESID 102 (D): CB 42.057 42.057 43.415 -1.358 RESID 102 (D): H 8.393 8.393 8.521 -0.128 RESID 103 (V): N 123.458 123.458 121.701 1.757 RESID 103 (V): HA 4.753 4.753 4.275 0.478 RESID 103 (V): CA 60.180 60.180 60.746 -0.566 RESID 103 (V): CB 34.781 34.781 33.231 1.550 RESID 103 (V): H 9.200 9.200 8.858 0.342 RESID 105 (P): HA 4.388 4.388 4.322 0.066 RESID 105 (P): CA 63.347 63.347 63.845 -0.498 RESID 105 (P): CB 32.699 32.699 30.741 1.958 RESID 106 (T): N 100.190 100.190 116.098 -15.908 RESID 106 (T): HA 4.258 4.258 4.508 -0.250 RESID 106 (T): C 175.040 175.040 173.052 1.988 RESID 106 (T): CA 60.672 60.672 59.794 0.878 RESID 106 (T): CB 68.779 68.779 71.140 -2.361 RESID 106 (T): H 6.681 6.681 7.812 -1.131 RESID 107 (D): N 126.302 126.302 118.897 7.405 RESID 107 (D): HA 4.960 4.960 4.710 0.250 RESID 107 (D): C 176.660 176.660 177.501 -0.841 RESID 107 (D): CA 55.029 55.029 52.667 2.362 RESID 107 (D): CB 39.480 39.480 43.028 -3.548 RESID 107 (D): H 7.671 7.671 8.310 -0.639 RESID 108 (V): N 116.378 116.378 118.772 -2.394 RESID 108 (V): HA 3.949 3.949 4.085 -0.136 RESID 108 (V): C 177.490 177.490 176.206 1.284 RESID 108 (V): CA 63.284 63.284 63.597 -0.313 RESID 108 (V): CB 31.781 31.781 31.807 -0.026 RESID 108 (V): H 8.066 8.066 8.288 -0.222 RESID 109 (E): HA 4.260 4.260 4.218 0.042 RESID 109 (E): C 176.140 176.140 177.413 -1.273 RESID 109 (E): CA 58.060 58.060 58.338 -0.278 RESID 109 (E): CB 28.643 28.643 29.460 -0.817 RESID 109 (E): H 9.121 9.121 8.093 1.028 RESID 110 (V): N 116.420 116.420 112.032 4.388 RESID 110 (V): HA 3.893 3.893 4.189 -0.296 RESID 110 (V): C 176.870 176.870 175.646 1.224 RESID 110 (V): CA 63.867 63.867 61.427 2.440 RESID 110 (V): CB 31.664 31.664 32.074 -0.410 RESID 110 (V): H 7.585 7.585 7.253 0.332 RESID 111 (L): N 119.022 119.022 123.082 -4.060 RESID 111 (L): HA 4.206 4.206 4.396 -0.190 RESID 111 (L): C 178.110 178.110 176.823 1.287 RESID 111 (L): CA 54.651 54.651 54.151 0.500 RESID 111 (L): CB 41.509 41.509 40.683 0.826 RESID 112 (D): N 120.959 120.959 124.890 -3.931 RESID 112 (D): HA 4.562 4.562 4.792 -0.230 RESID 112 (D): C 177.040 177.040 175.989 1.051 RESID 112 (D): CA 55.007 55.007 53.178 1.829 RESID 112 (D): CB 41.168 41.168 42.588 -1.420 RESID 112 (D): H 7.628 7.628 8.371 -0.743 RESID 113 (E): N 120.673 120.673 120.187 0.486 RESID 113 (E): HA 4.638 4.638 4.250 0.388 RESID 113 (E): C 177.250 177.250 176.013 1.237 RESID 113 (E): CA 55.922 55.922 56.730 -0.807 RESID 113 (E): CB 31.638 31.638 29.520 2.118 RESID 113 (E): H 8.703 8.703 8.505 0.198 RESID 114 (Q): N 124.108 124.108 122.390 1.718 RESID 114 (Q): HA 4.357 4.357 4.606 -0.249 RESID 114 (Q): C 175.220 175.220 175.433 -0.213 RESID 114 (Q): CA 53.657 53.657 55.193 -1.536 RESID 114 (Q): CB 28.340 28.340 30.727 -2.387 RESID 114 (Q): H 8.516 8.516 8.455 0.061 RESID 115 (K): N 122.057 122.057 122.596 -0.539 RESID 115 (K): HA 4.021 4.021 4.596 -0.575 RESID 115 (K): CA 57.685 57.685 55.946 1.739 RESID 115 (K): CB 32.359 32.359 33.450 -1.091 RESID 115 (K): H 8.228 8.228 8.514 -0.286 RESID 116 (G): N 111.583 111.583 108.716 2.867 RESID 116 (G): C 174.220 174.220 173.585 0.635 RESID 116 (G): CA 45.392 45.392 44.256 1.136 RESID 116 (G): H 8.739 8.739 8.446 0.293 RESID 117 (K): N 119.104 119.104 120.277 -1.173 RESID 117 (K): HA 4.483 4.483 4.506 -0.023 RESID 117 (K): C 176.280 176.280 177.444 -1.164 RESID 117 (K): CA 55.070 55.070 55.794 -0.724 RESID 117 (K): CB 33.843 33.843 33.629 0.214 RESID 117 (K): H 7.562 7.562 8.295 -0.733 RESID 118 (D): N 119.595 119.595 120.899 -1.304 RESID 118 (D): HA 4.581 4.581 4.439 0.142 RESID 118 (D): C 176.570 176.570 176.952 -0.382 RESID 118 (D): CA 54.828 54.828 56.565 -1.737 RESID 118 (D): CB 41.630 41.630 41.301 0.329 RESID 118 (D): H 8.163 8.163 8.727 -0.564 RESID 119 (K): N 121.920 121.920 120.890 1.030 RESID 119 (K): HA 4.652 4.652 4.534 0.118 RESID 119 (K): C 175.840 175.840 175.705 0.135 RESID 119 (K): CA 58.059 58.059 55.712 2.347 RESID 119 (K): CB 32.959 32.959 31.341 1.618 RESID 119 (K): H 8.935 8.935 8.490 0.445 RESID 120 (Q): N 116.152 116.152 121.709 -5.557 RESID 120 (Q): HA 5.746 5.746 5.015 0.731 RESID 120 (Q): C 174.440 174.440 174.686 -0.246 RESID 120 (Q): CA 53.930 53.930 54.440 -0.510 RESID 120 (Q): CB 34.366 34.366 30.392 3.974 RESID 120 (Q): H 9.537 9.537 8.040 1.497 RESID 121 (L): N 121.469 121.469 124.233 -2.764 RESID 121 (L): HA 5.266 5.266 4.559 0.707 RESID 121 (L): C 176.490 176.490 175.423 1.067 RESID 121 (L): CA 52.743 52.743 53.706 -0.963 RESID 121 (L): CB 45.256 45.256 44.583 0.673 RESID 121 (L): H 8.921 8.921 8.443 0.478 RESID 122 (T): N 120.027 120.027 125.084 -5.057 RESID 122 (T): HA 4.549 4.549 5.280 -0.731 RESID 122 (T): C 173.350 173.350 173.397 -0.047 RESID 122 (T): CA 62.453 62.453 61.966 0.487 RESID 122 (T): CB 69.386 69.386 69.642 -0.256 RESID 122 (T): H 8.981 8.981 8.935 0.046 RESID 123 (L): N 127.519 127.519 129.191 -1.672 RESID 123 (L): HA 5.304 5.304 5.073 0.231 RESID 123 (L): C 175.880 175.880 175.689 0.191 RESID 123 (L): CA 52.777 52.777 53.545 -0.768 RESID 123 (L): CB 41.165 41.165 43.875 -2.710 RESID 123 (L): H 9.465 9.465 9.036 0.429 RESID 124 (I): N 123.708 123.708 126.635 -2.927 RESID 124 (I): HA 4.986 4.986 4.171 0.815 RESID 124 (I): C 177.140 177.140 175.103 2.037 RESID 124 (I): CA 60.141 60.141 61.850 -1.710 RESID 124 (I): CB 42.304 42.304 37.779 4.526 RESID 124 (I): H 9.267 9.267 8.844 0.423 RESID 125 (T): N 116.782 116.782 124.737 -7.955 RESID 125 (T): HA 5.172 5.172 4.698 0.474 RESID 125 (T): C 174.550 174.550 173.464 1.086 RESID 125 (T): CA 59.877 59.877 61.183 -1.306 RESID 125 (T): CB 70.597 70.597 68.874 1.723 RESID 125 (T): H 8.831 8.831 8.812 0.019 RESID 126 (C): N 120.923 120.923 127.241 -6.318 RESID 126 (C): HA 4.542 4.542 5.227 -0.685 RESID 126 (C): C 172.560 172.560 175.196 -2.636 RESID 126 (C): CA 55.046 55.046 58.292 -3.246 RESID 126 (C): CB 41.712 41.712 26.778 14.934 RESID 126 (C): H 8.194 8.194 9.208 -1.014 RESID 127 (D): N 120.945 120.945 128.777 -7.832 RESID 127 (D): HA 5.332 5.332 4.842 0.490 RESID 127 (D): C 174.530 174.530 174.528 0.002 RESID 127 (D): CA 52.913 52.913 53.814 -0.901 RESID 127 (D): CB 45.333 45.333 40.980 4.353 RESID 127 (D): H 8.829 8.829 8.510 0.319 RESID 128 (D): N 120.123 120.123 120.125 -0.002 RESID 128 (D): HA 4.360 4.360 4.779 -0.419 RESID 128 (D): C 174.820 174.820 174.115 0.705 RESID 128 (D): CA 54.949 54.949 53.643 1.306 RESID 128 (D): CB 39.459 39.459 42.674 -3.215 RESID 128 (D): H 9.271 9.271 7.687 1.584 RESID 129 (Y): N 123.570 123.570 120.945 2.625 RESID 129 (Y): HA 3.753 3.753 4.851 -1.098 RESID 129 (Y): C 175.320 175.320 173.802 1.518 RESID 129 (Y): CA 59.258 59.258 58.610 0.648 RESID 129 (Y): CB 36.106 36.106 39.673 -3.567 RESID 129 (Y): H 8.498 8.498 8.736 -0.238 RESID 130 (N): N 128.701 128.701 127.049 1.652 RESID 130 (N): HA 4.491 4.491 4.767 -0.276 RESID 130 (N): C 174.820 174.820 175.564 -0.744 RESID 130 (N): CA 51.459 51.459 52.756 -1.297 RESID 130 (N): CB 38.788 38.788 39.200 -0.412 RESID 130 (N): H 8.019 8.019 8.645 -0.626 RESID 131 (E): N 123.511 123.511 125.109 -1.598 RESID 131 (E): HA 3.685 3.685 3.873 -0.189 RESID 131 (E): C 177.710 177.710 177.093 0.617 RESID 131 (E): CA 58.127 58.127 58.325 -0.198 RESID 131 (E): CB 29.414 29.414 29.313 0.101 RESID 131 (E): H 8.694 8.694 8.214 0.480 RESID 132 (K): N 118.025 118.025 119.622 -1.597 RESID 132 (K): HA 4.129 4.129 4.111 0.018 RESID 132 (K): C 178.440 178.440 177.779 0.661 RESID 132 (K): CA 58.172 58.172 58.407 -0.235 RESID 132 (K): CB 32.291 32.291 32.550 -0.259 RESID 132 (K): H 8.108 8.108 8.156 -0.048 RESID 133 (T): N 106.535 106.535 107.969 -1.434 RESID 133 (T): HA 4.261 4.261 4.359 -0.098 RESID 133 (T): C 176.430 176.430 175.230 1.200 RESID 133 (T): CA 61.154 61.154 61.818 -0.664 RESID 133 (T): CB 69.668 69.668 70.524 -0.856 RESID 133 (T): H 7.139 7.139 7.561 -0.422 RESID 134 (G): N 111.728 111.728 112.494 -0.766 RESID 134 (G): C 173.740 173.740 173.639 0.101 RESID 134 (G): CA 45.836 45.836 45.220 0.616 RESID 134 (G): H 8.343 8.343 7.933 0.410 RESID 135 (V): N 116.553 116.553 121.037 -4.484 RESID 135 (V): HA 4.249 4.249 4.701 -0.452 RESID 135 (V): C 174.850 174.850 175.713 -0.863 RESID 135 (V): CA 60.267 60.267 60.514 -0.248 RESID 135 (V): CB 35.118 35.118 34.551 0.567 RESID 135 (V): H 6.845 6.845 7.852 -1.007 RESID 136 (W): N 125.632 125.632 123.017 2.615 RESID 136 (W): HA 4.437 4.437 5.379 -0.942 RESID 136 (W): C 175.910 175.910 174.722 1.188 RESID 136 (W): CA 57.060 57.060 53.746 3.314 RESID 136 (W): CB 29.174 29.174 27.703 1.471 RESID 136 (W): H 8.546 8.546 8.711 -0.165 RESID 137 (E): N 123.199 123.199 123.398 -0.199 RESID 137 (E): HA 4.255 4.255 4.287 -0.032 RESID 137 (E): C 175.840 175.840 176.942 -1.102 RESID 137 (E): CA 58.699 58.699 57.295 1.404 RESID 137 (E): CB 30.366 30.366 30.900 -0.534 RESID 137 (E): H 8.371 8.371 8.750 -0.379 RESID 138 (K): N 118.299 118.299 121.587 -3.288 RESID 138 (K): HA 4.910 4.910 4.521 0.389 RESID 138 (K): C 177.520 177.520 175.272 2.248 RESID 138 (K): CA 55.263 55.263 55.752 -0.489 RESID 138 (K): CB 35.856 35.856 32.684 3.172 RESID 138 (K): H 8.423 8.423 8.726 -0.303 RESID 139 (R): N 123.393 123.393 124.875 -1.482 RESID 139 (R): HA 5.260 5.260 4.577 0.683 RESID 139 (R): C 175.220 175.220 175.091 0.129 RESID 139 (R): CA 54.803 54.803 54.955 -0.152 RESID 139 (R): CB 35.882 35.882 31.039 4.843 RESID 139 (R): H 8.655 8.655 8.141 0.514 RESID 140 (K): HA 4.929 4.929 4.740 0.189 RESID 140 (K): C 174.760 174.760 174.746 0.014 RESID 140 (K): CA 55.507 55.507 56.106 -0.599 RESID 140 (K): CB 35.856 35.856 34.846 1.010 RESID 140 (K): H 8.420 8.420 8.965 -0.545 RESID 141 (I): N 118.091 118.091 125.570 -7.479 RESID 141 (I): HA 5.385 5.385 4.421 0.964 RESID 141 (I): C 173.910 173.910 174.304 -0.394 RESID 141 (I): CA 58.544 58.544 60.176 -1.632 RESID 141 (I): CB 40.349 40.349 40.072 0.277 RESID 141 (I): H 8.837 8.837 9.152 -0.315 RESID 142 (F): N 125.366 125.366 129.384 -4.018 RESID 142 (F): HA 4.901 4.901 5.024 -0.123 RESID 142 (F): C 174.680 174.680 173.336 1.344 RESID 142 (F): CA 55.861 55.861 55.888 -0.027 RESID 142 (F): CB 39.423 39.423 41.707 -2.284 RESID 142 (F): H 9.389 9.389 8.514 0.875 RESID 143 (V): N 123.641 123.641 129.407 -5.766 RESID 143 (V): HA 4.904 4.904 4.544 0.360 RESID 143 (V): C 174.780 174.780 173.690 1.090 RESID 143 (V): CA 61.262 61.262 60.087 1.175 RESID 143 (V): CB 33.464 33.464 33.404 0.060 RESID 143 (V): H 9.194 9.194 8.783 0.411 RESID 144 (A): N 131.115 131.115 129.717 1.398 RESID 144 (A): HA 5.314 5.314 5.104 0.210 RESID 144 (A): C 175.610 175.610 176.197 -0.587 RESID 144 (A): CA 49.848 49.848 49.615 0.233 RESID 144 (A): CB 22.243 22.243 22.434 -0.191 RESID 144 (A): H 9.148 9.148 8.432 0.716 RESID 145 (T): N 118.525 118.525 114.791 3.734 RESID 145 (T): HA 4.980 4.980 4.909 0.071 RESID 145 (T): C 174.760 174.760 173.648 1.112 RESID 145 (T): CA 62.232 62.232 60.235 1.997 RESID 145 (T): CB 70.337 70.337 71.426 -1.089 RESID 145 (T): H 8.705 8.705 8.443 0.262 RESID 146 (E): N 128.082 128.082 128.675 -0.593 RESID 146 (E): HA 4.148 4.148 3.874 0.274 RESID 146 (E): C 175.630 175.630 175.313 0.317 RESID 146 (E): CA 57.610 57.610 57.576 0.034 RESID 146 (E): CB 30.350 30.350 29.991 0.359 RESID 146 (E): H 9.217 9.217 8.300 0.917 RESID 147 (V): N 124.620 124.620 127.308 -2.688 RESID 147 (V): HA 4.252 4.252 4.360 -0.108 RESID 147 (V): C 174.650 174.650 174.104 0.546 RESID 147 (V): CA 61.006 61.006 59.723 1.283 RESID 147 (V): CB 33.785 33.785 36.082 -2.297 RESID 147 (V): H 8.184 8.184 8.592 -0.408 N HA C CA CB H RESID 3 (A): 0.421 -0.422 1.224 0.886 -1.578 0.031 RESID 4 (K): -0.103 0.005 ----- 0.124 0.509 -0.124 RESID 5 (P): ----- -0.042 -0.202 -0.195 0.760 ----- RESID 6 (Q): -2.634 -0.041 1.743 -0.202 0.189 0.233 RESID 7 (I): 2.391 -0.368 ----- 1.285 -0.167 0.047 RESID 8 (P): ----- -0.630 0.820 2.664 -0.927 ----- RESID 9 (K): 4.148 -0.058 0.885 -0.374 -0.305 -0.038 RESID 10 (D): -1.546 -0.011 -0.023 -1.146 -1.072 -0.685 RESID 11 (K): 3.443 -0.444 -0.916 1.059 -0.873 -0.046 RESID 12 (S): -2.273 -0.127 -0.202 0.002 1.773 0.319 RESID 13 (K): 2.559 -0.065 -0.397 0.017 -0.069 0.181 RESID 14 (V): -4.358 -1.091 1.370 3.128 0.262 -0.988 RESID 15 (A): -1.890 -0.179 0.651 -0.514 1.300 1.033 RESID 16 (G): 0.648 ----- -1.256 0.072 ----- 0.145 RESID 17 (Y): -1.733 0.450 0.149 -0.233 0.550 0.303 RESID 18 (I): -2.093 0.724 -1.205 -2.526 2.054 0.632 RESID 19 (E): -2.247 0.250 0.621 -0.773 0.795 0.345 RESID 20 (I): -3.327 -0.007 ----- 0.285 -0.217 -0.385 RESID 21 (P): ----- 0.250 1.550 0.387 0.210 ----- RESID 22 (D): -0.683 -0.076 -0.300 0.561 -0.328 1.274 RESID 23 (A): -1.632 0.044 -0.546 -0.692 1.474 0.114 RESID 24 (D): 1.769 0.024 -0.697 0.337 0.085 0.338 RESID 25 (I): -2.998 0.213 1.481 -0.305 1.302 -0.892 RESID 26 (K): 4.986 0.029 0.365 1.598 0.169 0.660 RESID 27 (E): -0.532 0.489 ----- -0.223 1.493 0.582 RESID 28 (P): ----- 0.764 -0.728 -0.597 1.190 ----- RESID 29 (V): -3.341 0.032 0.068 -1.707 1.849 -0.061 RESID 30 (Y): 0.114 -0.447 ----- 2.104 -1.620 0.252 RESID 31 (P): ----- -0.339 -1.795 1.224 -0.026 ----- RESID 32 (G): -1.380 ----- 1.274 -0.171 ----- 0.437 RESID 33 (P): ----- -0.851 -0.647 -0.377 2.474 ----- RESID 34 (A): -1.318 0.007 -0.851 -1.319 -0.354 -1.148 RESID 35 (T): -2.692 -0.021 ----- 0.790 -1.615 0.024 RESID 36 (P): ----- 0.038 0.003 0.959 -0.073 ----- RESID 37 (E): -0.885 -0.015 1.125 1.017 0.452 -0.440 RESID 38 (Q): 4.414 0.383 0.725 -0.132 -0.550 0.173 RESID 39 (L): -2.563 0.625 -0.418 -1.031 0.899 0.059 RESID 40 (N): -1.702 0.604 1.036 -0.212 0.079 -0.352 RESID 41 (R): 4.665 -0.168 0.485 1.065 -1.312 0.186 RESID 42 (G): 1.076 ----- -1.244 0.839 ----- 0.276 RESID 43 (V): -4.973 -1.081 0.763 1.694 -5.034 0.660 RESID 44 (S): -1.689 0.160 0.022 0.940 1.521 -0.390 RESID 45 (F): 0.655 0.125 -0.866 0.967 -1.629 -0.233 RESID 46 (A): 0.395 -0.805 2.529 4.130 -1.566 -1.075 RESID 47 (E): -4.418 0.090 0.253 -0.379 2.278 0.784 RESID 48 (E): 4.810 -0.800 -0.131 1.960 -0.183 0.346 RESID 49 (N): -3.833 -0.076 -0.942 -0.330 -2.794 0.278 RESID 50 (E): -0.996 -0.113 -1.950 -0.501 1.772 -2.200 RESID 51 (S): 2.618 0.127 0.538 -2.343 2.674 1.693 RESID 52 (L): 4.192 -0.333 0.281 -0.153 -2.446 0.987 RESID 53 (D): 1.459 0.218 0.207 0.820 0.920 0.288 RESID 54 (D): 3.545 -0.372 0.847 2.292 -1.950 -0.698 RESID 55 (Q): 3.315 -0.364 -0.760 2.346 -3.514 ----- RESID 56 (N): -2.441 0.090 0.358 -1.351 -1.673 1.346 RESID 57 (I): 8.998 0.008 -0.018 0.492 -0.618 0.089 RESID 58 (S): -0.425 0.864 0.867 -0.679 1.315 -1.042 RESID 59 (I): 2.393 -0.361 -1.786 1.363 2.041 0.171 RESID 60 (A): 3.953 0.619 -1.451 -0.430 -0.087 0.163 RESID 61 (G): -5.267 ----- -2.084 0.327 ----- 0.040 RESID 62 (H): 2.626 -0.219 0.260 2.082 0.499 0.129 RESID 63 (T): 10.148 1.021 -0.769 -3.567 -1.399 ----- RESID 64 (F): 4.469 0.404 2.162 0.149 2.184 1.589 RESID 65 (I): -1.295 0.064 0.178 1.594 -0.434 0.345 RESID 66 (D): -5.912 0.037 -0.657 -0.825 -0.803 -0.035 RESID 67 (R): -0.160 0.236 -2.281 -0.367 1.595 -0.521 RESID 68 (P): ----- 0.352 -0.179 0.266 0.843 ----- RESID 69 (N): 0.370 0.449 -0.658 -1.543 1.198 -0.129 RESID 70 (Y): 3.547 0.051 0.451 0.172 0.294 0.641 RESID 71 (Q): 10.353 -1.024 -1.455 4.515 -4.683 1.786 RESID 72 (F): 4.454 0.326 -0.945 -5.922 -0.478 -0.377 RESID 73 (T): 4.613 -0.044 0.159 3.182 1.507 1.054 RESID 74 (N): -2.194 0.333 0.611 -0.769 0.849 2.158 RESID 75 (L): 0.877 -0.854 -0.840 2.387 -0.656 0.297 RESID 76 (K): -6.206 0.140 -1.644 -0.875 -0.186 0.011 RESID 77 (A): 1.025 -0.030 1.051 0.027 0.334 0.295 RESID 78 (A): -0.630 -0.287 -1.392 0.544 -1.265 0.964 RESID 79 (K): -4.173 -0.215 -0.499 -1.095 1.566 -0.419 RESID 80 (K): 1.579 -0.999 0.645 2.051 -0.616 -0.128 RESID 81 (G): 10.245 ----- 0.476 0.668 ----- 1.298 RESID 82 (S): 2.442 -0.248 1.327 3.295 -1.510 0.642 RESID 83 (M): 0.055 0.445 2.017 -0.553 -2.285 -0.462 RESID 84 (V): -6.233 0.148 -0.823 -0.807 2.558 -0.126 RESID 85 (Y): -3.245 0.251 -0.196 -0.910 -0.066 -0.088 RESID 86 (F): -0.170 0.896 -0.217 -2.436 1.205 -0.187 RESID 87 (K): 0.651 -0.033 0.051 0.687 -0.454 0.550 RESID 88 (V): -1.301 -0.145 -0.152 -0.541 1.457 -0.575 RESID 89 (G): -1.195 ----- 0.440 0.176 ----- 0.800 RESID 90 (N): 0.871 -0.026 0.380 0.121 -1.446 0.763 RESID 91 (E): 0.049 0.035 0.442 -0.405 0.743 0.601 RESID 92 (T): 1.577 -0.202 0.310 0.934 -0.121 0.207 RESID 93 (R): 1.768 -0.125 -0.777 0.843 0.114 0.220 RESID 94 (K): -0.539 -0.159 -0.891 -0.076 1.491 -0.347 RESID 95 (Y): -1.934 -0.344 -1.351 -1.498 1.018 -0.254 RESID 96 (K): -2.409 -0.017 -0.297 -0.002 1.909 0.227 RESID 97 (M): -3.005 -0.048 -0.440 1.296 2.482 0.313 RESID 98 (T): 6.799 0.427 -1.699 -1.497 1.667 1.664 RESID 99 (S): -2.383 -0.125 ----- 0.747 -0.377 -0.036 RESID 100 (I): 0.025 -0.374 0.671 0.213 0.161 -0.683 RESID 101 (R): -2.937 -0.169 -0.250 0.377 -0.269 -0.111 RESID 102 (D): 0.410 0.089 1.253 1.216 -1.358 -0.128 RESID 103 (V): 1.757 0.478 ----- -0.566 1.550 0.342 RESID 105 (P): ----- 0.066 ----- -0.498 1.958 ----- RESID 106 (T): -15.908 -0.250 1.988 0.878 -2.361 -1.131 RESID 107 (D): 7.405 0.250 -0.841 2.362 -3.548 -0.639 RESID 108 (V): -2.394 -0.136 1.284 -0.313 -0.026 -0.222 RESID 109 (E): ----- 0.042 -1.273 -0.278 -0.817 1.028 RESID 110 (V): 4.388 -0.296 1.224 2.440 -0.410 0.332 RESID 111 (L): -4.060 -0.190 1.287 0.500 0.826 ----- RESID 112 (D): -3.931 -0.230 1.051 1.829 -1.420 -0.743 RESID 113 (E): 0.486 0.388 1.237 -0.807 2.118 0.198 RESID 114 (Q): 1.718 -0.249 -0.213 -1.536 -2.387 0.061 RESID 115 (K): -0.539 -0.575 ----- 1.739 -1.091 -0.286 RESID 116 (G): 2.867 ----- 0.635 1.136 ----- 0.293 RESID 117 (K): -1.173 -0.023 -1.164 -0.724 0.214 -0.733 RESID 118 (D): -1.304 0.142 -0.382 -1.737 0.329 -0.564 RESID 119 (K): 1.030 0.118 0.135 2.347 1.618 0.445 RESID 120 (Q): -5.557 0.731 -0.246 -0.510 3.974 1.497 RESID 121 (L): -2.764 0.707 1.067 -0.963 0.673 0.478 RESID 122 (T): -5.057 -0.731 -0.047 0.487 -0.256 0.046 RESID 123 (L): -1.672 0.231 0.191 -0.768 -2.710 0.429 RESID 124 (I): -2.927 0.815 2.037 -1.710 4.526 0.423 RESID 125 (T): -7.955 0.474 1.086 -1.306 1.723 0.019 RESID 126 (C): -6.318 -0.685 -2.636 -3.246 14.934 -1.014 RESID 127 (D): -7.832 0.490 0.002 -0.901 4.353 0.319 RESID 128 (D): -0.002 -0.419 0.705 1.306 -3.215 1.584 RESID 129 (Y): 2.625 -1.098 1.518 0.648 -3.567 -0.238 RESID 130 (N): 1.652 -0.276 -0.744 -1.297 -0.412 -0.626 RESID 131 (E): -1.598 -0.189 0.617 -0.198 0.101 0.480 RESID 132 (K): -1.597 0.018 0.661 -0.235 -0.259 -0.048 RESID 133 (T): -1.434 -0.098 1.200 -0.664 -0.856 -0.422 RESID 134 (G): -0.766 ----- 0.101 0.616 ----- 0.410 RESID 135 (V): -4.484 -0.452 -0.863 -0.248 0.567 -1.007 RESID 136 (W): 2.615 -0.942 1.188 3.314 1.471 -0.165 RESID 137 (E): -0.199 -0.032 -1.102 1.404 -0.534 -0.379 RESID 138 (K): -3.288 0.389 2.248 -0.489 3.172 -0.303 RESID 139 (R): -1.482 0.683 0.129 -0.152 4.843 0.514 RESID 140 (K): ----- 0.189 0.014 -0.599 1.010 -0.545 RESID 141 (I): -7.479 0.964 -0.394 -1.632 0.277 -0.315 RESID 142 (F): -4.018 -0.123 1.344 -0.027 -2.284 0.875 RESID 143 (V): -5.766 0.360 1.090 1.175 0.060 0.411 RESID 144 (A): 1.398 0.210 -0.587 0.233 -0.191 0.716 RESID 145 (T): 3.734 0.071 1.112 1.997 -1.089 0.262 RESID 146 (E): -0.593 0.274 0.317 0.034 0.359 0.917 RESID 147 (V): -2.688 -0.108 0.546 1.283 -2.297 -0.408 DATA CS_STAT_INFO N RMS: 3.822 ppm Count: 133 Average Difference: 0.369 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 153 Average Difference: 0.039 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 135 Average Difference: -0.080 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 145 Average Difference: -0.187 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 2.120 ppm Count: 137 Average Difference: -0.207 +/- 2.118 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 132 Average Difference: -0.136 +/- 0.677 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.432 -0.064 RESID 2 (Q): C 175.240 175.240 175.243 -0.003 RESID 2 (Q): CA 55.688 55.688 55.710 -0.022 RESID 2 (Q): CB 29.642 29.642 28.538 1.104 RESID 3 (A): N 126.679 126.679 125.924 0.755 RESID 3 (A): HA 4.311 4.311 4.587 -0.276 RESID 3 (A): C 177.330 177.330 176.826 0.504 RESID 3 (A): CA 52.309 52.309 51.503 0.806 RESID 3 (A): CB 19.368 19.368 20.342 -0.974 RESID 3 (A): H 8.499 8.499 8.377 0.122 RESID 4 (K): N 122.322 122.322 122.657 -0.335 RESID 4 (K): HA 4.563 4.563 4.450 0.113 RESID 4 (K): CA 54.090 54.090 54.599 -0.509 RESID 4 (K): CB 32.376 32.376 32.252 0.124 RESID 4 (K): H 8.319 8.319 8.445 -0.126 RESID 5 (P): HA 4.440 4.440 4.295 0.145 RESID 5 (P): C 175.750 175.750 175.850 -0.100 RESID 5 (P): CA 63.027 63.027 63.492 -0.465 RESID 5 (P): CB 32.097 32.097 30.901 1.196 RESID 6 (Q): N 118.538 118.538 120.841 -2.303 RESID 6 (Q): HA 4.575 4.575 4.649 -0.074 RESID 6 (Q): C 175.530 175.530 174.129 1.401 RESID 6 (Q): CA 54.046 54.046 54.389 -0.343 RESID 6 (Q): CB 32.079 32.079 31.389 0.690 RESID 6 (Q): H 8.300 8.300 7.783 0.517 RESID 7 (I): N 125.023 125.023 119.515 5.508 RESID 7 (I): HA 4.251 4.251 4.578 -0.327 RESID 7 (I): CA 60.105 60.105 58.406 1.699 RESID 7 (I): CB 38.994 38.994 39.953 -0.959 RESID 7 (I): H 8.583 8.583 8.511 0.072 RESID 8 (P): HA 4.259 4.259 4.460 -0.201 RESID 8 (P): C 176.970 176.970 175.941 1.029 RESID 8 (P): CA 64.933 64.933 62.737 2.196 RESID 8 (P): CB 32.197 32.197 31.686 0.510 RESID 9 (K): N 119.660 119.660 115.064 4.596 RESID 9 (K): HA 4.270 4.270 3.972 0.298 RESID 9 (K): C 177.250 177.250 174.479 2.771 RESID 9 (K): CA 56.435 56.435 56.930 -0.495 RESID 9 (K): CB 32.530 32.530 30.549 1.981 RESID 9 (K): H 8.225 8.225 8.053 0.172 RESID 10 (D): N 118.815 118.815 119.813 -0.998 RESID 10 (D): HA 4.604 4.604 4.644 -0.040 RESID 10 (D): C 176.650 176.650 176.384 0.266 RESID 10 (D): CA 53.190 53.190 53.737 -0.547 RESID 10 (D): CB 41.349 41.349 41.692 -0.343 RESID 10 (D): H 7.431 7.431 8.178 -0.747 RESID 11 (K): N 124.165 124.165 117.864 6.301 RESID 11 (K): HA 3.907 3.907 4.385 -0.478 RESID 11 (K): C 175.770 175.770 177.056 -1.286 RESID 11 (K): CA 58.103 58.103 57.624 0.479 RESID 11 (K): CB 31.758 31.758 33.375 -1.617 RESID 11 (K): H 8.493 8.493 8.548 -0.055 RESID 12 (S): N 111.394 111.394 111.586 -0.192 RESID 12 (S): HA 4.303 4.303 4.448 -0.145 RESID 12 (S): C 174.080 174.080 174.113 -0.033 RESID 12 (S): CA 58.527 58.527 58.192 0.335 RESID 12 (S): CB 64.762 64.762 63.775 0.987 RESID 12 (S): H 8.678 8.678 7.963 0.715 RESID 13 (K): N 124.407 124.407 121.506 2.901 RESID 13 (K): HA 4.517 4.517 4.473 0.044 RESID 13 (K): C 174.050 174.050 175.030 -0.980 RESID 13 (K): CA 54.713 54.713 55.774 -1.061 RESID 13 (K): CB 33.820 33.820 33.945 -0.125 RESID 13 (K): H 7.620 7.620 7.735 -0.115 RESID 14 (V): N 119.792 119.792 123.382 -3.590 RESID 14 (V): HA 2.900 2.900 4.061 -1.161 RESID 14 (V): C 176.720 176.720 175.453 1.267 RESID 14 (V): CA 63.991 63.991 60.993 2.998 RESID 14 (V): CB 32.697 32.697 32.016 0.681 RESID 14 (V): H 7.821 7.821 8.498 -0.677 RESID 15 (A): N 128.347 128.347 129.997 -1.650 RESID 15 (A): HA 4.401 4.401 4.417 -0.016 RESID 15 (A): C 176.960 176.960 176.327 0.633 RESID 15 (A): CA 52.340 52.340 52.870 -0.529 RESID 15 (A): CB 21.979 21.979 20.710 1.269 RESID 15 (A): H 9.307 9.307 8.656 0.651 RESID 16 (G): N 104.404 104.404 103.090 1.314 RESID 16 (G): C 170.170 170.170 171.500 -1.330 RESID 16 (G): CA 45.522 45.522 45.202 0.320 RESID 16 (G): H 7.405 7.405 7.212 0.193 RESID 17 (Y): N 117.528 117.528 120.846 -3.318 RESID 17 (Y): HA 5.285 5.285 4.877 0.408 RESID 17 (Y): C 174.370 174.370 174.574 -0.204 RESID 17 (Y): CA 57.439 57.439 57.465 -0.026 RESID 17 (Y): CB 42.924 42.924 40.826 2.098 RESID 17 (Y): H 8.917 8.917 9.039 -0.122 RESID 18 (I): N 123.131 123.131 126.873 -3.742 RESID 18 (I): HA 5.575 5.575 4.990 0.585 RESID 18 (I): C 172.860 172.860 174.239 -1.379 RESID 18 (I): CA 57.480 57.480 59.939 -2.459 RESID 18 (I): CB 42.581 42.581 39.527 3.054 RESID 18 (I): H 9.468 9.468 8.293 1.175 RESID 19 (E): N 126.401 126.401 130.008 -3.607 RESID 19 (E): HA 5.481 5.481 5.349 0.132 RESID 19 (E): C 175.910 175.910 175.579 0.331 RESID 19 (E): CA 54.340 54.340 54.791 -0.451 RESID 19 (E): CB 33.870 33.870 32.362 1.508 RESID 19 (E): H 9.336 9.336 9.417 -0.081 RESID 20 (I): N 121.571 121.571 125.702 -4.131 RESID 20 (I): HA 4.995 4.995 5.214 -0.219 RESID 20 (I): CA 58.423 58.423 57.984 0.439 RESID 20 (I): CB 39.658 39.658 39.465 0.193 RESID 20 (I): H 8.791 8.791 9.268 -0.477 RESID 21 (P): HA 4.597 4.597 4.406 0.191 RESID 21 (P): C 180.260 180.260 178.265 1.995 RESID 21 (P): CA 66.040 66.040 65.377 0.663 RESID 21 (P): CB 32.103 32.103 31.847 0.256 RESID 22 (D): N 118.233 118.233 118.120 0.113 RESID 22 (D): HA 4.430 4.430 4.549 -0.119 RESID 22 (D): C 175.920 175.920 175.958 -0.038 RESID 22 (D): CA 56.904 56.904 55.939 0.965 RESID 22 (D): CB 40.129 40.129 40.697 -0.568 RESID 22 (D): H 9.847 9.847 8.616 1.231 RESID 23 (A): N 117.465 117.465 119.567 -2.102 RESID 23 (A): HA 4.514 4.514 4.402 0.112 RESID 23 (A): C 175.850 175.850 176.418 -0.568 RESID 23 (A): CA 50.045 50.045 50.924 -0.879 RESID 23 (A): CB 21.971 21.971 20.559 1.412 RESID 23 (A): H 7.499 7.499 7.602 -0.103 RESID 24 (D): N 119.319 119.319 117.413 1.906 RESID 24 (D): HA 4.317 4.317 4.295 0.022 RESID 24 (D): C 174.610 174.610 175.194 -0.584 RESID 24 (D): CA 55.609 55.609 55.246 0.363 RESID 24 (D): CB 39.919 39.919 40.009 -0.090 RESID 24 (D): H 8.103 8.103 7.878 0.225 RESID 25 (I): N 116.375 116.375 119.877 -3.502 RESID 25 (I): HA 4.414 4.414 4.117 0.297 RESID 25 (I): C 176.540 176.540 174.721 1.819 RESID 25 (I): CA 60.980 60.980 61.621 -0.641 RESID 25 (I): CB 40.753 40.753 38.588 2.165 RESID 25 (I): H 7.081 7.081 7.935 -0.854 RESID 26 (K): N 133.878 133.878 129.693 4.185 RESID 26 (K): HA 5.072 5.072 5.046 0.026 RESID 26 (K): C 175.010 175.010 174.835 0.175 RESID 26 (K): CA 56.936 56.936 55.969 0.967 RESID 26 (K): CB 33.730 33.730 33.372 0.358 RESID 26 (K): H 9.440 9.440 8.807 0.633 RESID 27 (E): N 123.836 123.836 122.823 1.013 RESID 27 (E): HA 5.242 5.242 4.955 0.287 RESID 27 (E): CA 52.440 52.440 52.632 -0.192 RESID 27 (E): CB 34.397 34.397 30.948 3.449 RESID 27 (E): H 8.941 8.941 8.132 0.809 RESID 28 (P): HA 4.269 4.269 4.008 0.261 RESID 28 (P): C 174.590 174.590 175.615 -1.025 RESID 28 (P): CA 61.601 61.601 62.484 -0.883 RESID 28 (P): CB 32.693 32.693 31.899 0.794 RESID 29 (V): N 120.301 120.301 122.579 -2.278 RESID 29 (V): HA 4.224 4.224 4.249 -0.025 RESID 29 (V): C 174.930 174.930 175.194 -0.264 RESID 29 (V): CA 60.019 60.019 61.511 -1.492 RESID 29 (V): CB 33.542 33.542 32.260 1.282 RESID 29 (V): H 8.235 8.235 8.498 -0.263 RESID 30 (Y): N 127.543 127.543 127.546 -0.003 RESID 30 (Y): HA 4.657 4.657 5.391 -0.734 RESID 30 (Y): CA 57.678 57.678 55.952 1.726 RESID 30 (Y): CB 38.442 38.442 39.431 -0.989 RESID 30 (Y): H 9.292 9.292 9.114 0.178 RESID 31 (P): HA 4.501 4.501 4.961 -0.460 RESID 31 (P): C 174.470 174.470 176.653 -2.183 RESID 31 (P): CA 63.901 63.901 62.279 1.623 RESID 31 (P): CB 33.651 33.651 33.746 -0.095 RESID 32 (G): N 106.993 106.993 106.436 0.557 RESID 32 (G): C 172.720 172.720 171.817 0.903 RESID 32 (G): CA 44.575 44.575 44.845 -0.270 RESID 32 (G): H 8.701 8.701 8.526 0.175 RESID 33 (P): HA 4.037 4.037 4.868 -0.831 RESID 33 (P): C 176.030 176.030 175.527 0.503 RESID 33 (P): CA 61.581 61.581 61.552 0.029 RESID 33 (P): CB 35.019 35.019 33.142 1.877 RESID 34 (A): N 123.690 123.690 126.389 -2.699 RESID 34 (A): HA 4.280 4.280 4.271 0.009 RESID 34 (A): C 176.520 176.520 177.033 -0.513 RESID 34 (A): CA 51.693 51.693 52.731 -1.038 RESID 34 (A): CB 17.899 17.899 18.276 -0.377 RESID 34 (A): H 7.422 7.422 8.178 -0.756 RESID 35 (T): N 113.816 113.816 115.887 -2.071 RESID 35 (T): HA 4.673 4.673 4.882 -0.209 RESID 35 (T): CA 59.592 59.592 58.811 0.781 RESID 35 (T): CB 68.387 68.387 69.799 -1.412 RESID 35 (T): H 7.732 7.732 7.587 0.145 RESID 36 (P): HA 4.219 4.219 4.127 0.092 RESID 36 (P): C 178.690 178.690 178.932 -0.242 RESID 36 (P): CA 66.303 66.303 65.772 0.531 RESID 36 (P): CB 31.644 31.644 31.942 -0.298 RESID 37 (E): N 114.969 114.969 116.327 -1.358 RESID 37 (E): HA 3.994 3.994 4.021 -0.027 RESID 37 (E): C 178.900 178.900 177.746 1.154 RESID 37 (E): CA 59.839 59.839 59.086 0.753 RESID 37 (E): CB 29.269 29.269 29.295 -0.026 RESID 37 (E): H 8.375 8.375 8.794 -0.419 RESID 38 (Q): N 122.421 122.421 117.309 5.112 RESID 38 (Q): HA 4.414 4.414 3.964 0.450 RESID 38 (Q): C 178.920 178.920 178.703 0.217 RESID 38 (Q): CA 57.879 57.879 57.941 -0.062 RESID 38 (Q): CB 29.175 29.175 29.411 -0.236 RESID 38 (Q): H 7.766 7.766 7.389 0.377 RESID 39 (L): N 117.740 117.740 120.423 -2.683 RESID 39 (L): HA 4.669 4.669 4.186 0.483 RESID 39 (L): C 178.720 178.720 177.747 0.973 RESID 39 (L): CA 56.031 56.031 56.961 -0.930 RESID 39 (L): CB 41.341 41.341 41.695 -0.354 RESID 39 (L): H 8.370 8.370 8.544 -0.174 RESID 40 (N): N 115.479 115.479 113.891 1.588 RESID 40 (N): HA 4.626 4.626 4.206 0.420 RESID 40 (N): C 177.680 177.680 176.305 1.375 RESID 40 (N): CA 54.958 54.958 54.584 0.374 RESID 40 (N): CB 38.560 38.560 38.682 -0.122 RESID 40 (N): H 7.433 7.433 7.460 -0.027 RESID 41 (R): N 121.156 121.156 116.779 4.377 RESID 41 (R): HA 3.960 3.960 4.333 -0.373 RESID 41 (R): C 176.820 176.820 175.703 1.117 RESID 41 (R): CA 58.090 58.090 56.488 1.602 RESID 41 (R): CB 29.361 29.361 31.330 -1.969 RESID 41 (R): H 7.729 7.729 7.603 0.126 RESID 42 (G): N 105.805 105.805 104.074 1.731 RESID 42 (G): C 171.230 171.230 172.436 -1.206 RESID 42 (G): CA 46.084 46.084 44.625 1.459 RESID 42 (G): H 7.796 7.796 7.146 0.650 RESID 43 (V): N 117.074 117.074 120.583 -3.509 RESID 43 (V): HA 3.742 3.742 4.414 -0.672 RESID 43 (V): C 175.310 175.310 175.849 -0.539 RESID 43 (V): CA 63.294 63.294 64.226 -0.932 RESID 43 (V): CB 29.968 29.968 31.770 -1.802 RESID 43 (V): H 8.417 8.417 8.128 0.289 RESID 44 (S): N 117.433 117.433 122.009 -4.576 RESID 44 (S): HA 5.469 5.469 5.366 0.103 RESID 44 (S): C 173.830 173.830 174.050 -0.220 RESID 44 (S): CA 57.576 57.576 56.549 1.027 RESID 44 (S): CB 68.363 68.363 66.461 1.902 RESID 44 (S): H 8.076 8.076 8.336 -0.260 RESID 45 (F): N 120.559 120.559 121.872 -1.313 RESID 45 (F): HA 4.844 4.844 4.352 0.492 RESID 45 (F): C 175.380 175.380 176.867 -1.487 RESID 45 (F): CA 59.256 59.256 59.766 -0.510 RESID 45 (F): CB 38.173 38.173 38.733 -0.560 RESID 45 (F): H 7.763 7.763 8.354 -0.591 RESID 46 (A): N 120.994 120.994 126.245 -5.251 RESID 46 (A): HA 3.851 3.851 4.143 -0.292 RESID 46 (A): C 179.960 179.960 176.927 3.033 RESID 46 (A): CA 55.518 55.518 54.597 0.921 RESID 46 (A): CB 18.536 18.536 19.813 -1.277 RESID 46 (A): H 7.802 7.802 8.724 -0.922 RESID 47 (E): N 115.261 115.261 115.639 -0.378 RESID 47 (E): HA 4.641 4.641 4.689 -0.048 RESID 47 (E): C 176.610 176.610 175.328 1.282 RESID 47 (E): CA 54.572 54.572 55.179 -0.607 RESID 47 (E): CB 33.717 33.717 31.338 2.379 RESID 47 (E): H 9.045 9.045 8.046 0.999 RESID 48 (E): N 122.843 122.843 126.495 -3.652 RESID 48 (E): HA 3.605 3.605 3.931 -0.326 RESID 48 (E): C 176.260 176.260 177.164 -0.904 RESID 48 (E): CA 58.659 58.659 57.679 0.980 RESID 48 (E): CB 30.345 30.345 30.170 0.175 RESID 48 (E): H 9.220 9.220 8.295 0.925 RESID 49 (N): N 114.278 114.278 116.187 -1.909 RESID 49 (N): HA 4.813 4.813 4.568 0.245 RESID 49 (N): C 174.530 174.530 174.027 0.503 RESID 49 (N): CA 52.322 52.322 54.093 -1.772 RESID 49 (N): CB 37.179 37.179 38.540 -1.361 RESID 49 (N): H 8.288 8.288 8.268 0.020 RESID 50 (E): N 120.295 120.295 115.757 4.538 RESID 50 (E): HA 4.248 4.248 4.585 -0.337 RESID 50 (E): C 173.650 173.650 175.139 -1.489 RESID 50 (E): CA 55.656 55.656 55.164 0.492 RESID 50 (E): CB 29.497 29.497 31.695 -2.198 RESID 50 (E): H 6.604 6.604 7.723 -1.119 RESID 51 (S): N 120.204 120.204 115.418 4.786 RESID 51 (S): HA 4.711 4.711 4.660 0.051 RESID 51 (S): C 174.920 174.920 175.921 -1.001 RESID 51 (S): CA 55.810 55.810 57.445 -1.635 RESID 51 (S): CB 65.607 65.607 64.269 1.338 RESID 51 (S): H 9.595 9.595 8.540 1.055 RESID 52 (L): N 123.411 123.411 118.860 4.551 RESID 52 (L): HA 4.295 4.295 4.252 0.043 RESID 52 (L): C 177.180 177.180 176.904 0.276 RESID 52 (L): CA 55.921 55.921 56.430 -0.509 RESID 52 (L): CB 40.169 40.169 42.138 -1.969 RESID 52 (L): H 8.778 8.778 8.482 0.296 RESID 53 (D): N 118.958 118.958 117.204 1.754 RESID 53 (D): HA 4.867 4.867 4.651 0.216 RESID 53 (D): C 176.010 176.010 175.152 0.858 RESID 53 (D): CA 54.281 54.281 53.023 1.258 RESID 53 (D): CB 41.950 41.950 41.145 0.805 RESID 53 (D): H 8.261 8.261 7.851 0.410 RESID 54 (D): N 122.643 122.643 119.484 3.159 RESID 54 (D): HA 4.392 4.392 4.564 -0.172 RESID 54 (D): C 176.670 176.670 177.210 -0.540 RESID 54 (D): CA 55.256 55.256 54.855 0.401 RESID 54 (D): CB 40.519 40.519 42.634 -2.115 RESID 54 (D): H 7.326 7.326 7.646 -0.320 RESID 55 (Q): N 119.949 119.949 118.099 1.850 RESID 55 (Q): HA 3.992 3.992 4.382 -0.390 RESID 55 (Q): C 175.280 175.280 177.370 -2.090 RESID 55 (Q): CA 59.550 59.550 58.184 1.366 RESID 55 (Q): CB 26.428 26.428 29.955 -3.527 RESID 56 (N): N 115.264 115.264 120.051 -4.787 RESID 56 (N): HA 5.094 5.094 4.941 0.153 RESID 56 (N): C 175.060 175.060 174.893 0.167 RESID 56 (N): CA 51.118 51.118 52.289 -1.171 RESID 56 (N): CB 38.460 38.460 37.308 1.152 RESID 56 (N): H 9.272 9.272 8.029 1.243 RESID 57 (I): N 132.871 132.871 122.340 10.531 RESID 57 (I): HA 4.276 4.276 3.921 0.355 RESID 57 (I): C 174.360 174.360 175.003 -0.643 RESID 57 (I): CA 61.017 61.017 62.325 -1.308 RESID 57 (I): CB 38.941 38.941 37.330 1.611 RESID 57 (I): H 8.140 8.140 8.105 0.035 RESID 58 (S): N 123.550 123.550 124.328 -0.778 RESID 58 (S): HA 5.809 5.809 5.228 0.581 RESID 58 (S): C 174.820 174.820 174.011 0.809 RESID 58 (S): CA 57.523 57.523 57.205 0.318 RESID 58 (S): CB 64.172 64.172 63.542 0.630 RESID 58 (S): H 8.370 8.370 8.431 -0.061 RESID 59 (I): N 127.136 127.136 124.536 2.600 RESID 59 (I): HA 4.257 4.257 4.443 -0.186 RESID 59 (I): C 172.420 172.420 174.181 -1.761 RESID 59 (I): CA 61.282 61.282 59.905 1.377 RESID 59 (I): CB 42.311 42.311 39.904 2.407 RESID 59 (I): H 9.283 9.283 8.136 1.147 RESID 60 (A): N 129.776 129.776 127.255 2.521 RESID 60 (A): HA 5.626 5.626 5.569 0.057 RESID 60 (A): C 174.470 174.470 177.113 -2.643 RESID 60 (A): CA 49.721 49.721 49.718 0.003 RESID 60 (A): CB 22.858 22.858 21.278 1.580 RESID 60 (A): H 9.194 9.194 9.037 0.157 RESID 61 (G): N 102.548 102.548 110.486 -7.938 RESID 61 (G): C 171.770 171.770 172.819 -1.049 RESID 61 (G): CA 44.378 44.378 44.157 0.221 RESID 61 (G): H 7.993 7.993 8.145 -0.152 RESID 62 (H): N 119.886 119.886 119.174 0.712 RESID 62 (H): HA 4.648 4.648 4.637 0.011 RESID 62 (H): C 175.030 175.030 174.347 0.683 RESID 62 (H): CA 56.512 56.512 54.657 1.855 RESID 62 (H): CB 32.223 32.223 33.270 -1.047 RESID 62 (H): H 9.169 9.169 8.393 0.776 RESID 63 (T): N 125.520 125.520 120.882 4.638 RESID 63 (T): HA 4.789 4.789 4.159 0.630 RESID 63 (T): C 172.790 172.790 174.264 -1.474 RESID 63 (T): CA 58.820 58.820 63.717 -4.897 RESID 63 (T): CB 68.221 68.221 69.329 -1.108 RESID 64 (F): N 125.400 125.400 123.308 2.092 RESID 64 (F): HA 5.107 5.107 4.716 0.391 RESID 64 (F): C 175.960 175.960 175.986 -0.026 RESID 64 (F): CA 55.653 55.653 57.399 -1.746 RESID 64 (F): CB 42.154 42.154 39.212 2.942 RESID 64 (F): H 8.787 8.787 8.177 0.610 RESID 65 (I): N 121.692 121.692 122.159 -0.467 RESID 65 (I): HA 3.997 3.997 3.909 0.088 RESID 65 (I): C 176.130 176.130 175.501 0.629 RESID 65 (I): CA 63.293 63.293 62.954 0.339 RESID 65 (I): CB 38.464 38.464 38.517 -0.053 RESID 65 (I): H 8.731 8.731 8.654 0.077 RESID 66 (D): N 117.254 117.254 120.004 -2.750 RESID 66 (D): HA 4.610 4.610 4.788 -0.178 RESID 66 (D): C 175.730 175.730 175.839 -0.109 RESID 66 (D): CA 54.001 54.001 54.151 -0.150 RESID 66 (D): CB 40.467 40.467 41.949 -1.482 RESID 66 (D): H 8.432 8.432 8.552 -0.120 RESID 67 (R): N 119.705 119.705 121.573 -1.868 RESID 67 (R): HA 4.862 4.862 4.563 0.299 RESID 67 (R): C 172.710 172.710 175.159 -2.449 RESID 67 (R): CA 53.460 53.460 54.758 -1.298 RESID 67 (R): CB 32.134 32.134 30.297 1.837 RESID 67 (R): H 7.789 7.789 8.437 -0.648 RESID 68 (P): HA 4.332 4.332 3.871 0.461 RESID 68 (P): C 176.880 176.880 176.781 0.099 RESID 68 (P): CA 64.468 64.468 63.915 0.553 RESID 68 (P): CB 32.411 32.411 31.233 1.178 RESID 69 (N): N 113.699 113.699 115.802 -2.103 RESID 69 (N): HA 4.872 4.872 4.589 0.283 RESID 69 (N): C 174.510 174.510 173.957 0.553 RESID 69 (N): CA 53.187 53.187 53.912 -0.725 RESID 69 (N): CB 38.728 38.728 36.675 2.054 RESID 69 (N): H 8.485 8.485 8.423 0.062 RESID 70 (Y): N 120.850 120.850 118.136 2.714 RESID 70 (Y): HA 4.673 4.673 4.715 -0.042 RESID 70 (Y): C 175.380 175.380 174.455 0.925 RESID 70 (Y): CA 57.518 57.518 57.242 0.276 RESID 70 (Y): CB 40.697 40.697 40.199 0.498 RESID 70 (Y): H 7.906 7.906 8.048 -0.142 RESID 71 (Q): N 127.817 127.817 118.369 9.448 RESID 71 (Q): HA 3.020 3.020 4.959 -1.939 RESID 71 (Q): C 175.450 175.450 176.805 -1.355 RESID 71 (Q): CA 59.286 59.286 53.118 6.168 RESID 71 (Q): CB 25.185 25.185 31.771 -6.587 RESID 71 (Q): H 9.200 9.200 7.457 1.743 RESID 72 (F): N 121.430 121.430 120.338 1.092 RESID 72 (F): HA 5.064 5.064 4.397 0.667 RESID 72 (F): C 176.550 176.550 178.248 -1.698 RESID 72 (F): CA 52.341 52.341 60.663 -8.322 RESID 72 (F): CB 37.731 37.731 38.350 -0.619 RESID 72 (F): H 8.378 8.378 8.980 -0.602 RESID 73 (T): N 121.742 121.742 117.518 4.224 RESID 73 (T): HA 4.176 4.176 4.004 0.172 RESID 73 (T): C 175.710 175.710 175.850 -0.140 RESID 73 (T): CA 68.104 68.104 66.376 1.728 RESID 73 (T): CB 69.543 69.543 68.442 1.101 RESID 73 (T): H 8.853 8.853 8.395 0.458 RESID 74 (N): N 117.260 117.260 119.174 -1.914 RESID 74 (N): HA 5.081 5.081 4.777 0.304 RESID 74 (N): C 176.690 176.690 175.961 0.729 RESID 74 (N): CA 52.326 52.326 52.076 0.250 RESID 74 (N): CB 39.614 39.614 38.617 0.997 RESID 74 (N): H 9.807 9.807 8.011 1.796 RESID 75 (L): N 122.386 122.386 122.326 0.060 RESID 75 (L): HA 3.455 3.455 4.196 -0.741 RESID 75 (L): C 176.090 176.090 177.392 -1.302 RESID 75 (L): CA 57.548 57.548 55.670 1.878 RESID 75 (L): CB 41.058 41.058 41.780 -0.722 RESID 75 (L): H 7.781 7.781 7.717 0.064 RESID 76 (K): N 112.361 112.361 119.964 -7.603 RESID 76 (K): HA 4.299 4.299 4.028 0.271 RESID 76 (K): C 175.780 175.780 177.477 -1.697 RESID 76 (K): CA 57.627 57.627 58.765 -1.138 RESID 76 (K): CB 31.550 31.550 31.604 -0.054 RESID 76 (K): H 7.503 7.503 7.764 -0.261 RESID 77 (A): N 123.518 123.518 120.401 3.117 RESID 77 (A): HA 4.260 4.260 4.303 -0.043 RESID 77 (A): C 178.480 178.480 177.114 1.366 RESID 77 (A): CA 53.030 53.030 51.746 1.284 RESID 77 (A): CB 19.412 19.412 18.891 0.521 RESID 77 (A): H 7.872 7.872 7.600 0.272 RESID 78 (A): N 120.458 120.458 120.433 0.025 RESID 78 (A): HA 4.088 4.088 4.430 -0.342 RESID 78 (A): C 174.780 174.780 175.971 -1.191 RESID 78 (A): CA 51.953 51.953 51.327 0.626 RESID 78 (A): CB 19.194 19.194 21.155 -1.961 RESID 78 (A): H 8.077 8.077 7.446 0.631 RESID 79 (K): N 116.811 116.811 117.643 -0.832 RESID 79 (K): HA 4.577 4.577 4.728 -0.151 RESID 79 (K): C 176.560 176.560 176.612 -0.052 RESID 79 (K): CA 54.039 54.039 54.660 -0.621 RESID 79 (K): CB 35.860 35.860 34.406 1.454 RESID 79 (K): H 8.397 8.397 8.752 -0.355 RESID 80 (K): N 120.563 120.563 119.586 0.977 RESID 80 (K): HA 3.604 3.604 4.453 -0.849 RESID 80 (K): C 177.710 177.710 176.292 1.418 RESID 80 (K): CA 59.783 59.783 57.997 1.786 RESID 80 (K): CB 31.520 31.520 31.947 -0.427 RESID 80 (K): H 8.574 8.574 8.745 -0.171 RESID 81 (G): N 114.630 114.630 105.847 8.783 RESID 81 (G): C 174.530 174.530 174.161 0.369 RESID 81 (G): CA 45.080 45.080 44.396 0.684 RESID 81 (G): H 9.240 9.240 7.884 1.356 RESID 82 (S): N 119.022 119.022 116.614 2.408 RESID 82 (S): HA 4.285 4.285 4.614 -0.329 RESID 82 (S): C 173.990 173.990 173.422 0.568 RESID 82 (S): CA 61.863 61.863 58.170 3.693 RESID 82 (S): CB 63.409 63.409 64.918 -1.509 RESID 82 (S): H 8.610 8.610 7.677 0.933 RESID 83 (M): N 122.063 122.063 121.257 0.806 RESID 83 (M): HA 5.123 5.123 4.593 0.530 RESID 83 (M): C 176.200 176.200 174.807 1.393 RESID 83 (M): CA 53.772 53.772 54.508 -0.736 RESID 83 (M): CB 32.105 32.105 33.191 -1.086 RESID 83 (M): H 8.486 8.486 9.270 -0.784 RESID 84 (V): N 121.268 121.268 125.111 -3.843 RESID 84 (V): HA 4.438 4.438 4.348 0.090 RESID 84 (V): C 173.730 173.730 174.657 -0.927 RESID 84 (V): CA 60.769 60.769 61.537 -0.768 RESID 84 (V): CB 35.552 35.552 32.908 2.643 RESID 84 (V): H 8.784 8.784 8.883 -0.099 RESID 85 (Y): N 123.674 123.674 127.393 -3.719 RESID 85 (Y): HA 5.688 5.688 5.193 0.495 RESID 85 (Y): C 174.790 174.790 174.923 -0.133 RESID 85 (Y): CA 55.812 55.812 57.048 -1.236 RESID 85 (Y): CB 40.740 40.740 40.940 -0.200 RESID 85 (Y): H 9.296 9.296 9.548 -0.252 RESID 86 (F): N 125.339 125.339 125.001 0.338 RESID 86 (F): HA 5.997 5.997 5.372 0.625 RESID 86 (F): C 173.530 173.530 173.986 -0.456 RESID 86 (F): CA 53.702 53.702 55.815 -2.113 RESID 86 (F): CB 42.873 42.873 41.800 1.073 RESID 86 (F): H 9.665 9.665 9.788 -0.123 RESID 87 (K): N 130.196 130.196 130.307 -0.111 RESID 87 (K): HA 5.163 5.163 4.831 0.332 RESID 87 (K): C 175.040 175.040 174.416 0.624 RESID 87 (K): CA 55.362 55.362 54.784 0.578 RESID 87 (K): CB 34.381 34.381 32.797 1.584 RESID 87 (K): H 9.434 9.434 9.200 0.234 RESID 88 (V): N 121.182 121.182 128.072 -6.890 RESID 88 (V): HA 4.374 4.374 3.906 0.468 RESID 88 (V): C 175.770 175.770 175.798 -0.028 RESID 88 (V): CA 59.360 59.360 60.393 -1.033 RESID 88 (V): CB 33.952 33.952 32.981 0.971 RESID 88 (V): H 8.072 8.072 8.336 -0.264 RESID 89 (G): N 115.699 115.699 118.445 -2.746 RESID 89 (G): C 175.140 175.140 174.144 0.996 RESID 89 (G): CA 47.237 47.237 47.232 0.005 RESID 89 (G): H 9.071 9.071 8.677 0.394 RESID 90 (N): N 124.843 124.843 123.511 1.332 RESID 90 (N): HA 4.790 4.790 4.856 -0.066 RESID 90 (N): C 174.960 174.960 174.419 0.541 RESID 90 (N): CA 53.126 53.126 52.944 0.182 RESID 90 (N): CB 38.672 38.672 40.529 -1.857 RESID 90 (N): H 9.015 9.015 8.181 0.834 RESID 91 (E): N 121.207 121.207 119.832 1.375 RESID 91 (E): HA 4.614 4.614 4.712 -0.098 RESID 91 (E): C 175.740 175.740 174.751 0.989 RESID 91 (E): CA 55.763 55.763 54.745 1.018 RESID 91 (E): CB 32.505 32.505 33.122 -0.617 RESID 91 (E): H 8.459 8.459 8.363 0.096 RESID 92 (T): N 120.456 120.456 116.797 3.659 RESID 92 (T): HA 4.662 4.662 5.009 -0.347 RESID 92 (T): C 174.150 174.150 173.865 0.285 RESID 92 (T): CA 62.719 62.719 61.175 1.544 RESID 92 (T): CB 69.590 69.590 70.148 -0.558 RESID 92 (T): H 8.755 8.755 8.394 0.361 RESID 93 (R): N 129.018 129.018 126.424 2.594 RESID 93 (R): HA 4.512 4.512 4.635 -0.123 RESID 93 (R): C 174.530 174.530 174.884 -0.354 RESID 93 (R): CA 56.040 56.040 54.197 1.843 RESID 93 (R): CB 32.703 32.703 32.561 0.142 RESID 93 (R): H 9.333 9.333 9.088 0.245 RESID 94 (K): N 122.361 122.361 122.240 0.121 RESID 94 (K): HA 5.116 5.116 5.127 -0.011 RESID 94 (K): C 174.680 174.680 174.995 -0.315 RESID 94 (K): CA 55.194 55.194 54.414 0.780 RESID 94 (K): CB 35.582 35.582 33.933 1.649 RESID 94 (K): H 8.415 8.415 8.566 -0.151 RESID 95 (Y): N 119.716 119.716 119.690 0.026 RESID 95 (Y): HA 5.068 5.068 5.032 0.036 RESID 95 (Y): C 173.340 173.340 174.243 -0.903 RESID 95 (Y): CA 55.226 55.226 57.023 -1.797 RESID 95 (Y): CB 43.500 43.500 42.710 0.790 RESID 95 (Y): H 9.063 9.063 9.228 -0.165 RESID 96 (K): N 119.676 119.676 120.680 -1.004 RESID 96 (K): HA 5.110 5.110 5.203 -0.093 RESID 96 (K): C 176.800 176.800 176.706 0.094 RESID 96 (K): CA 54.248 54.248 53.654 0.594 RESID 96 (K): CB 36.440 36.440 35.258 1.182 RESID 96 (K): H 8.997 8.997 9.173 -0.176 RESID 97 (M): N 125.305 125.305 126.524 -1.219 RESID 97 (M): HA 4.566 4.566 5.114 -0.548 RESID 97 (M): C 176.090 176.090 176.624 -0.534 RESID 97 (M): CA 57.123 57.123 56.045 1.077 RESID 97 (M): CB 32.490 32.490 30.112 2.378 RESID 97 (M): H 9.234 9.234 8.726 0.508 RESID 98 (T): N 120.886 120.886 113.977 6.909 RESID 98 (T): HA 4.569 4.569 4.182 0.387 RESID 98 (T): C 173.850 173.850 175.589 -1.739 RESID 98 (T): CA 62.730 62.730 64.208 -1.478 RESID 98 (T): CB 70.844 70.844 69.298 1.546 RESID 98 (T): H 10.168 10.168 8.464 1.704 RESID 99 (S): N 115.211 115.211 116.870 -1.659 RESID 99 (S): HA 4.632 4.632 4.789 -0.157 RESID 99 (S): CA 58.227 58.227 58.063 0.164 RESID 99 (S): CB 64.728 64.728 66.307 -1.579 RESID 99 (S): H 7.853 7.853 7.920 -0.067 RESID 100 (I): N 125.517 125.517 124.440 1.077 RESID 100 (I): HA 4.702 4.702 4.499 0.203 RESID 100 (I): C 175.820 175.820 175.008 0.812 RESID 100 (I): CA 61.004 61.004 60.812 0.192 RESID 100 (I): CB 41.608 41.608 39.117 2.490 RESID 100 (I): H 8.117 8.117 8.673 -0.556 RESID 101 (R): N 124.429 124.429 125.341 -0.912 RESID 101 (R): HA 4.708 4.708 4.742 -0.034 RESID 101 (R): C 173.570 173.570 174.771 -1.201 RESID 101 (R): CA 54.861 54.861 53.148 1.714 RESID 101 (R): CB 33.844 33.844 32.438 1.406 RESID 101 (R): H 8.805 8.805 9.192 -0.387 RESID 102 (D): N 121.743 121.743 115.216 6.527 RESID 102 (D): HA 5.265 5.265 4.651 0.614 RESID 102 (D): C 175.910 175.910 174.142 1.768 RESID 102 (D): CA 54.192 54.192 53.742 0.450 RESID 102 (D): CB 42.057 42.057 43.177 -1.120 RESID 102 (D): H 8.393 8.393 8.394 -0.001 RESID 103 (V): N 123.458 123.458 120.330 3.128 RESID 103 (V): HA 4.753 4.753 4.447 0.306 RESID 103 (V): CA 60.180 60.180 59.798 0.382 RESID 103 (V): CB 34.781 34.781 34.889 -0.108 RESID 103 (V): H 9.200 9.200 8.978 0.222 RESID 105 (P): HA 4.388 4.388 4.491 -0.103 RESID 105 (P): CA 63.347 63.347 63.949 -0.602 RESID 105 (P): CB 32.699 32.699 31.516 1.183 RESID 106 (T): N 100.190 100.190 114.450 -14.260 RESID 106 (T): HA 4.258 4.258 4.158 0.100 RESID 106 (T): C 175.040 175.040 174.789 0.251 RESID 106 (T): CA 60.672 60.672 64.617 -3.945 RESID 106 (T): CB 68.779 68.779 69.023 -0.244 RESID 106 (T): H 6.681 6.681 7.927 -1.246 RESID 107 (D): N 126.302 126.302 116.348 9.954 RESID 107 (D): HA 4.960 4.960 4.664 0.296 RESID 107 (D): C 176.660 176.660 176.011 0.649 RESID 107 (D): CA 55.029 55.029 54.227 0.802 RESID 107 (D): CB 39.480 39.480 42.093 -2.613 RESID 107 (D): H 7.671 7.671 7.536 0.135 RESID 108 (V): N 116.378 116.378 116.844 -0.466 RESID 108 (V): HA 3.949 3.949 4.233 -0.284 RESID 108 (V): C 177.490 177.490 175.987 1.503 RESID 108 (V): CA 63.284 63.284 63.934 -0.650 RESID 108 (V): CB 31.781 31.781 32.065 -0.283 RESID 108 (V): H 8.066 8.066 8.543 -0.477 RESID 109 (E): HA 4.260 4.260 4.411 -0.151 RESID 109 (E): C 176.140 176.140 176.790 -0.650 RESID 109 (E): CA 58.060 58.060 56.955 1.105 RESID 109 (E): CB 28.643 28.643 30.251 -1.608 RESID 109 (E): H 9.121 9.121 8.880 0.241 RESID 110 (V): N 116.420 116.420 116.229 0.191 RESID 110 (V): HA 3.893 3.893 4.087 -0.194 RESID 110 (V): C 176.870 176.870 175.310 1.560 RESID 110 (V): CA 63.867 63.867 63.152 0.715 RESID 110 (V): CB 31.664 31.664 32.286 -0.622 RESID 110 (V): H 7.585 7.585 7.502 0.083 RESID 111 (L): N 119.022 119.022 116.165 2.857 RESID 111 (L): HA 4.206 4.206 4.836 -0.630 RESID 111 (L): C 178.110 178.110 174.840 3.270 RESID 111 (L): CA 54.651 54.651 53.182 1.469 RESID 111 (L): CB 41.509 41.509 44.428 -2.919 RESID 112 (D): N 120.959 120.959 118.860 2.099 RESID 112 (D): HA 4.562 4.562 4.829 -0.267 RESID 112 (D): C 177.040 177.040 175.552 1.488 RESID 112 (D): CA 55.007 55.007 53.064 1.943 RESID 112 (D): CB 41.168 41.168 42.610 -1.442 RESID 112 (D): H 7.628 7.628 8.252 -0.624 RESID 113 (E): N 120.673 120.673 122.283 -1.610 RESID 113 (E): HA 4.638 4.638 4.225 0.413 RESID 113 (E): C 177.250 177.250 175.647 1.603 RESID 113 (E): CA 55.922 55.922 56.002 -0.080 RESID 113 (E): CB 31.638 31.638 30.331 1.308 RESID 113 (E): H 8.703 8.703 8.562 0.141 RESID 114 (Q): N 124.108 124.108 121.693 2.415 RESID 114 (Q): HA 4.357 4.357 4.623 -0.266 RESID 114 (Q): C 175.220 175.220 174.660 0.560 RESID 114 (Q): CA 53.657 53.657 54.724 -1.067 RESID 114 (Q): CB 28.340 28.340 31.650 -3.310 RESID 114 (Q): H 8.516 8.516 8.559 -0.043 RESID 115 (K): N 122.057 122.057 118.201 3.856 RESID 115 (K): HA 4.021 4.021 4.573 -0.552 RESID 115 (K): CA 57.685 57.685 55.516 2.170 RESID 115 (K): CB 32.359 32.359 33.710 -1.351 RESID 115 (K): H 8.228 8.228 8.128 0.100 RESID 116 (G): N 111.583 111.583 107.480 4.103 RESID 116 (G): C 174.220 174.220 174.205 0.015 RESID 116 (G): CA 45.392 45.392 45.736 -0.344 RESID 116 (G): H 8.739 8.739 8.511 0.228 RESID 117 (K): N 119.104 119.104 121.444 -2.340 RESID 117 (K): HA 4.483 4.483 4.359 0.124 RESID 117 (K): C 176.280 176.280 177.019 -0.739 RESID 117 (K): CA 55.070 55.070 56.493 -1.423 RESID 117 (K): CB 33.843 33.843 32.889 0.954 RESID 117 (K): H 7.562 7.562 8.019 -0.457 RESID 118 (D): N 119.595 119.595 119.990 -0.395 RESID 118 (D): HA 4.581 4.581 4.469 0.112 RESID 118 (D): C 176.570 176.570 177.069 -0.499 RESID 118 (D): CA 54.828 54.828 56.547 -1.719 RESID 118 (D): CB 41.630 41.630 41.364 0.266 RESID 118 (D): H 8.163 8.163 8.615 -0.452 RESID 119 (K): N 121.920 121.920 120.702 1.218 RESID 119 (K): HA 4.652 4.652 4.651 0.001 RESID 119 (K): C 175.840 175.840 175.391 0.449 RESID 119 (K): CA 58.059 58.059 55.349 2.710 RESID 119 (K): CB 32.959 32.959 31.415 1.544 RESID 119 (K): H 8.935 8.935 7.877 1.058 RESID 120 (Q): N 116.152 116.152 120.877 -4.725 RESID 120 (Q): HA 5.746 5.746 4.545 1.201 RESID 120 (Q): C 174.440 174.440 174.698 -0.258 RESID 120 (Q): CA 53.930 53.930 54.873 -0.943 RESID 120 (Q): CB 34.366 34.366 30.173 4.193 RESID 120 (Q): H 9.537 9.537 7.827 1.710 RESID 121 (L): N 121.469 121.469 124.062 -2.593 RESID 121 (L): HA 5.266 5.266 4.640 0.626 RESID 121 (L): C 176.490 176.490 176.223 0.267 RESID 121 (L): CA 52.743 52.743 53.187 -0.444 RESID 121 (L): CB 45.256 45.256 42.531 2.725 RESID 121 (L): H 8.921 8.921 8.525 0.396 RESID 122 (T): N 120.027 120.027 121.767 -1.740 RESID 122 (T): HA 4.549 4.549 4.318 0.231 RESID 122 (T): C 173.350 173.350 173.725 -0.375 RESID 122 (T): CA 62.453 62.453 62.632 -0.179 RESID 122 (T): CB 69.386 69.386 68.295 1.091 RESID 122 (T): H 8.981 8.981 8.599 0.382 RESID 123 (L): N 127.519 127.519 129.465 -1.946 RESID 123 (L): HA 5.304 5.304 4.639 0.665 RESID 123 (L): C 175.880 175.880 175.357 0.523 RESID 123 (L): CA 52.777 52.777 54.026 -1.249 RESID 123 (L): CB 41.165 41.165 41.667 -0.502 RESID 123 (L): H 9.465 9.465 8.715 0.750 RESID 124 (I): N 123.708 123.708 126.101 -2.393 RESID 124 (I): HA 4.986 4.986 4.193 0.793 RESID 124 (I): C 177.140 177.140 175.623 1.517 RESID 124 (I): CA 60.141 60.141 61.005 -0.864 RESID 124 (I): CB 42.304 42.304 37.905 4.399 RESID 124 (I): H 9.267 9.267 8.563 0.704 RESID 125 (T): N 116.782 116.782 124.686 -7.904 RESID 125 (T): HA 5.172 5.172 4.597 0.575 RESID 125 (T): C 174.550 174.550 174.014 0.536 RESID 125 (T): CA 59.877 59.877 61.946 -2.069 RESID 125 (T): CB 70.597 70.597 66.678 3.919 RESID 125 (T): H 8.831 8.831 8.341 0.490 RESID 126 (C): N 120.923 120.923 120.941 -0.018 RESID 126 (C): HA 4.542 4.542 4.327 0.215 RESID 126 (C): C 172.560 172.560 173.940 -1.380 RESID 126 (C): CA 55.046 55.046 57.344 -2.298 RESID 126 (C): CB 41.712 41.712 24.910 16.802 RESID 126 (C): H 8.194 8.194 7.828 0.366 RESID 127 (D): N 120.945 120.945 124.383 -3.438 RESID 127 (D): HA 5.332 5.332 4.749 0.583 RESID 127 (D): C 174.530 174.530 173.683 0.847 RESID 127 (D): CA 52.913 52.913 54.752 -1.839 RESID 127 (D): CB 45.333 45.333 43.446 1.887 RESID 127 (D): H 8.829 8.829 8.157 0.672 RESID 128 (D): N 120.123 120.123 124.354 -4.231 RESID 128 (D): HA 4.360 4.360 4.930 -0.570 RESID 128 (D): C 174.820 174.820 174.415 0.405 RESID 128 (D): CA 54.949 54.949 53.613 1.336 RESID 128 (D): CB 39.459 39.459 44.306 -4.847 RESID 128 (D): H 9.271 9.271 9.041 0.230 RESID 129 (Y): N 123.570 123.570 123.971 -0.401 RESID 129 (Y): HA 3.753 3.753 4.654 -0.901 RESID 129 (Y): C 175.320 175.320 174.266 1.054 RESID 129 (Y): CA 59.258 59.258 56.750 2.508 RESID 129 (Y): CB 36.106 36.106 38.416 -2.311 RESID 129 (Y): H 8.498 8.498 8.513 -0.015 RESID 130 (N): N 128.701 128.701 126.769 1.932 RESID 130 (N): HA 4.491 4.491 4.616 -0.125 RESID 130 (N): C 174.820 174.820 175.596 -0.776 RESID 130 (N): CA 51.459 51.459 51.932 -0.473 RESID 130 (N): CB 38.788 38.788 38.926 -0.138 RESID 130 (N): H 8.019 8.019 8.074 -0.055 RESID 131 (E): N 123.511 123.511 126.581 -3.070 RESID 131 (E): HA 3.685 3.685 3.394 0.291 RESID 131 (E): C 177.710 177.710 177.282 0.428 RESID 131 (E): CA 58.127 58.127 58.479 -0.352 RESID 131 (E): CB 29.414 29.414 28.788 0.626 RESID 131 (E): H 8.694 8.694 8.224 0.470 RESID 132 (K): N 118.025 118.025 119.553 -1.528 RESID 132 (K): HA 4.129 4.129 4.118 0.011 RESID 132 (K): C 178.440 178.440 177.376 1.064 RESID 132 (K): CA 58.172 58.172 58.220 -0.048 RESID 132 (K): CB 32.291 32.291 32.776 -0.485 RESID 132 (K): H 8.108 8.108 8.172 -0.064 RESID 133 (T): N 106.535 106.535 105.306 1.229 RESID 133 (T): HA 4.261 4.261 4.420 -0.159 RESID 133 (T): C 176.430 176.430 175.668 0.762 RESID 133 (T): CA 61.154 61.154 62.228 -1.074 RESID 133 (T): CB 69.668 69.668 72.026 -2.358 RESID 133 (T): H 7.139 7.139 7.791 -0.652 RESID 134 (G): N 111.728 111.728 110.709 1.019 RESID 134 (G): C 173.740 173.740 173.695 0.045 RESID 134 (G): CA 45.836 45.836 44.702 1.134 RESID 134 (G): H 8.343 8.343 7.969 0.374 RESID 135 (V): N 116.553 116.553 119.611 -3.058 RESID 135 (V): HA 4.249 4.249 3.542 0.707 RESID 135 (V): C 174.850 174.850 175.783 -0.933 RESID 135 (V): CA 60.267 60.267 62.120 -1.853 RESID 135 (V): CB 35.118 35.118 32.463 2.655 RESID 135 (V): H 6.845 6.845 7.040 -0.195 RESID 136 (W): N 125.632 125.632 126.848 -1.216 RESID 136 (W): HA 4.437 4.437 4.936 -0.499 RESID 136 (W): C 175.910 175.910 176.348 -0.438 RESID 136 (W): CA 57.060 57.060 56.176 0.884 RESID 136 (W): CB 29.174 29.174 28.338 0.836 RESID 136 (W): H 8.546 8.546 7.631 0.915 RESID 137 (E): N 123.199 123.199 123.310 -0.111 RESID 137 (E): HA 4.255 4.255 4.376 -0.121 RESID 137 (E): C 175.840 175.840 176.725 -0.885 RESID 137 (E): CA 58.699 58.699 58.121 0.578 RESID 137 (E): CB 30.366 30.366 30.726 -0.360 RESID 137 (E): H 8.371 8.371 8.727 -0.356 RESID 138 (K): N 118.299 118.299 118.061 0.238 RESID 138 (K): HA 4.910 4.910 5.124 -0.214 RESID 138 (K): C 177.520 177.520 176.405 1.115 RESID 138 (K): CA 55.263 55.263 54.704 0.559 RESID 138 (K): CB 35.856 35.856 35.045 0.810 RESID 138 (K): H 8.423 8.423 8.280 0.143 RESID 139 (R): N 123.393 123.393 120.221 3.172 RESID 139 (R): HA 5.260 5.260 4.530 0.730 RESID 139 (R): C 175.220 175.220 174.266 0.954 RESID 139 (R): CA 54.803 54.803 54.953 -0.150 RESID 139 (R): CB 35.882 35.882 34.242 1.640 RESID 139 (R): H 8.655 8.655 9.148 -0.493 RESID 140 (K): HA 4.929 4.929 5.032 -0.103 RESID 140 (K): C 174.760 174.760 175.229 -0.469 RESID 140 (K): CA 55.507 55.507 54.892 0.615 RESID 140 (K): CB 35.856 35.856 35.501 0.355 RESID 140 (K): H 8.420 8.420 8.533 -0.113 RESID 141 (I): N 118.091 118.091 120.305 -2.214 RESID 141 (I): HA 5.385 5.385 4.737 0.648 RESID 141 (I): C 173.910 173.910 174.276 -0.366 RESID 141 (I): CA 58.544 58.544 59.166 -0.622 RESID 141 (I): CB 40.349 40.349 39.482 0.867 RESID 141 (I): H 8.837 8.837 8.815 0.022 RESID 142 (F): N 125.366 125.366 129.271 -3.905 RESID 142 (F): HA 4.901 4.901 4.876 0.025 RESID 142 (F): C 174.680 174.680 172.971 1.709 RESID 142 (F): CA 55.861 55.861 55.009 0.852 RESID 142 (F): CB 39.423 39.423 41.547 -2.124 RESID 142 (F): H 9.389 9.389 8.467 0.922 RESID 143 (V): N 123.641 123.641 128.874 -5.233 RESID 143 (V): HA 4.904 4.904 4.775 0.129 RESID 143 (V): C 174.780 174.780 174.152 0.628 RESID 143 (V): CA 61.262 61.262 60.015 1.247 RESID 143 (V): CB 33.464 33.464 33.296 0.168 RESID 143 (V): H 9.194 9.194 8.749 0.445 RESID 144 (A): N 131.115 131.115 129.887 1.228 RESID 144 (A): HA 5.314 5.314 5.041 0.273 RESID 144 (A): C 175.610 175.610 176.743 -1.133 RESID 144 (A): CA 49.848 49.848 50.531 -0.683 RESID 144 (A): CB 22.243 22.243 20.885 1.358 RESID 144 (A): H 9.148 9.148 7.563 1.585 RESID 145 (T): N 118.525 118.525 116.329 2.196 RESID 145 (T): HA 4.980 4.980 4.645 0.335 RESID 145 (T): C 174.760 174.760 173.534 1.226 RESID 145 (T): CA 62.232 62.232 61.442 0.790 RESID 145 (T): CB 70.337 70.337 72.423 -2.086 RESID 145 (T): H 8.705 8.705 8.829 -0.124 RESID 146 (E): N 128.082 128.082 127.935 0.147 RESID 146 (E): HA 4.148 4.148 4.003 0.145 RESID 146 (E): C 175.630 175.630 175.124 0.506 RESID 146 (E): CA 57.610 57.610 58.431 -0.821 RESID 146 (E): CB 30.350 30.350 30.025 0.325 RESID 146 (E): H 9.217 9.217 8.618 0.599 RESID 147 (V): N 124.620 124.620 126.990 -2.370 RESID 147 (V): HA 4.252 4.252 4.328 -0.076 RESID 147 (V): C 174.650 174.650 174.356 0.294 RESID 147 (V): CA 61.006 61.006 60.092 0.914 RESID 147 (V): CB 33.785 33.785 35.478 -1.693 RESID 147 (V): H 8.184 8.184 8.095 0.089 N HA C CA CB H RESID 3 (A): 0.755 -0.276 0.504 0.806 -0.974 0.122 RESID 4 (K): -0.335 0.113 ----- -0.509 0.124 -0.126 RESID 5 (P): ----- 0.145 -0.100 -0.465 1.196 ----- RESID 6 (Q): -2.303 -0.074 1.401 -0.343 0.690 0.517 RESID 7 (I): 5.508 -0.327 ----- 1.699 -0.959 0.072 RESID 8 (P): ----- -0.201 1.029 2.196 0.510 ----- RESID 9 (K): 4.596 0.298 2.771 -0.495 1.981 0.172 RESID 10 (D): -0.998 -0.040 0.266 -0.547 -0.343 -0.747 RESID 11 (K): 6.301 -0.478 -1.286 0.479 -1.617 -0.055 RESID 12 (S): -0.192 -0.145 -0.033 0.335 0.987 0.715 RESID 13 (K): 2.901 0.044 -0.980 -1.061 -0.125 -0.115 RESID 14 (V): -3.590 -1.161 1.267 2.998 0.681 -0.677 RESID 15 (A): -1.650 -0.016 0.633 -0.529 1.269 0.651 RESID 16 (G): 1.314 ----- -1.330 0.320 ----- 0.193 RESID 17 (Y): -3.318 0.408 -0.204 -0.026 2.098 -0.122 RESID 18 (I): -3.742 0.585 -1.379 -2.459 3.054 1.175 RESID 19 (E): -3.607 0.132 0.331 -0.451 1.508 -0.081 RESID 20 (I): -4.131 -0.219 ----- 0.439 0.193 -0.477 RESID 21 (P): ----- 0.191 1.995 0.663 0.256 ----- RESID 22 (D): 0.113 -0.119 -0.038 0.965 -0.568 1.231 RESID 23 (A): -2.102 0.112 -0.568 -0.879 1.412 -0.103 RESID 24 (D): 1.906 0.022 -0.584 0.363 -0.090 0.225 RESID 25 (I): -3.502 0.297 1.819 -0.641 2.165 -0.854 RESID 26 (K): 4.185 0.026 0.175 0.967 0.358 0.633 RESID 27 (E): 1.013 0.287 ----- -0.192 3.449 0.809 RESID 28 (P): ----- 0.261 -1.025 -0.883 0.794 ----- RESID 29 (V): -2.278 -0.025 -0.264 -1.492 1.282 -0.263 RESID 30 (Y): -0.003 -0.734 ----- 1.726 -0.989 0.178 RESID 31 (P): ----- -0.460 -2.183 1.623 -0.095 ----- RESID 32 (G): 0.557 ----- 0.903 -0.270 ----- 0.175 RESID 33 (P): ----- -0.831 0.503 0.029 1.877 ----- RESID 34 (A): -2.699 0.009 -0.513 -1.038 -0.377 -0.756 RESID 35 (T): -2.071 -0.209 ----- 0.781 -1.412 0.145 RESID 36 (P): ----- 0.092 -0.242 0.531 -0.298 ----- RESID 37 (E): -1.358 -0.027 1.154 0.753 -0.026 -0.419 RESID 38 (Q): 5.112 0.450 0.217 -0.062 -0.236 0.377 RESID 39 (L): -2.683 0.483 0.973 -0.930 -0.354 -0.174 RESID 40 (N): 1.588 0.420 1.375 0.374 -0.122 -0.027 RESID 41 (R): 4.377 -0.373 1.117 1.602 -1.969 0.126 RESID 42 (G): 1.731 ----- -1.206 1.459 ----- 0.650 RESID 43 (V): -3.509 -0.672 -0.539 -0.932 -1.802 0.289 RESID 44 (S): -4.576 0.103 -0.220 1.027 1.902 -0.260 RESID 45 (F): -1.313 0.492 -1.487 -0.510 -0.560 -0.591 RESID 46 (A): -5.251 -0.292 3.033 0.921 -1.277 -0.922 RESID 47 (E): -0.378 -0.048 1.282 -0.607 2.379 0.999 RESID 48 (E): -3.652 -0.326 -0.904 0.980 0.175 0.925 RESID 49 (N): -1.909 0.245 0.503 -1.772 -1.361 0.020 RESID 50 (E): 4.538 -0.337 -1.489 0.492 -2.198 -1.119 RESID 51 (S): 4.786 0.051 -1.001 -1.635 1.338 1.055 RESID 52 (L): 4.551 0.043 0.276 -0.509 -1.969 0.296 RESID 53 (D): 1.754 0.216 0.858 1.258 0.805 0.410 RESID 54 (D): 3.159 -0.172 -0.540 0.401 -2.115 -0.320 RESID 55 (Q): 1.850 -0.390 -2.090 1.366 -3.527 ----- RESID 56 (N): -4.787 0.153 0.167 -1.171 1.152 1.243 RESID 57 (I): 10.531 0.355 -0.643 -1.308 1.611 0.035 RESID 58 (S): -0.778 0.581 0.809 0.318 0.630 -0.061 RESID 59 (I): 2.600 -0.186 -1.761 1.377 2.407 1.147 RESID 60 (A): 2.521 0.057 -2.643 0.003 1.580 0.157 RESID 61 (G): -7.938 ----- -1.049 0.221 ----- -0.152 RESID 62 (H): 0.712 0.011 0.683 1.855 -1.047 0.776 RESID 63 (T): 4.638 0.630 -1.474 -4.897 -1.108 ----- RESID 64 (F): 2.092 0.391 -0.026 -1.746 2.942 0.610 RESID 65 (I): -0.467 0.088 0.629 0.339 -0.053 0.077 RESID 66 (D): -2.750 -0.178 -0.109 -0.150 -1.482 -0.120 RESID 67 (R): -1.868 0.299 -2.449 -1.298 1.837 -0.648 RESID 68 (P): ----- 0.461 0.099 0.553 1.178 ----- RESID 69 (N): -2.103 0.283 0.553 -0.725 2.054 0.062 RESID 70 (Y): 2.714 -0.042 0.925 0.276 0.498 -0.142 RESID 71 (Q): 9.448 -1.939 -1.355 6.168 -6.587 1.743 RESID 72 (F): 1.092 0.667 -1.698 -8.322 -0.619 -0.602 RESID 73 (T): 4.224 0.172 -0.140 1.728 1.101 0.458 RESID 74 (N): -1.914 0.304 0.729 0.250 0.997 1.796 RESID 75 (L): 0.060 -0.741 -1.302 1.878 -0.722 0.064 RESID 76 (K): -7.603 0.271 -1.697 -1.138 -0.054 -0.261 RESID 77 (A): 3.117 -0.043 1.366 1.284 0.521 0.272 RESID 78 (A): 0.025 -0.342 -1.191 0.626 -1.961 0.631 RESID 79 (K): -0.832 -0.151 -0.052 -0.621 1.454 -0.355 RESID 80 (K): 0.977 -0.849 1.418 1.786 -0.427 -0.171 RESID 81 (G): 8.783 ----- 0.369 0.684 ----- 1.356 RESID 82 (S): 2.408 -0.329 0.568 3.693 -1.509 0.933 RESID 83 (M): 0.806 0.530 1.393 -0.736 -1.086 -0.784 RESID 84 (V): -3.843 0.090 -0.927 -0.768 2.643 -0.099 RESID 85 (Y): -3.719 0.495 -0.133 -1.236 -0.200 -0.252 RESID 86 (F): 0.338 0.625 -0.456 -2.113 1.073 -0.123 RESID 87 (K): -0.111 0.332 0.624 0.578 1.584 0.234 RESID 88 (V): -6.890 0.468 -0.028 -1.033 0.971 -0.264 RESID 89 (G): -2.746 ----- 0.996 0.005 ----- 0.394 RESID 90 (N): 1.332 -0.066 0.541 0.182 -1.857 0.834 RESID 91 (E): 1.375 -0.098 0.989 1.018 -0.617 0.096 RESID 92 (T): 3.659 -0.347 0.285 1.544 -0.558 0.361 RESID 93 (R): 2.594 -0.123 -0.354 1.843 0.142 0.245 RESID 94 (K): 0.121 -0.011 -0.315 0.780 1.649 -0.151 RESID 95 (Y): 0.026 0.036 -0.903 -1.797 0.790 -0.165 RESID 96 (K): -1.004 -0.093 0.094 0.594 1.182 -0.176 RESID 97 (M): -1.219 -0.548 -0.534 1.077 2.378 0.508 RESID 98 (T): 6.909 0.387 -1.739 -1.478 1.546 1.704 RESID 99 (S): -1.659 -0.157 ----- 0.164 -1.579 -0.067 RESID 100 (I): 1.077 0.203 0.812 0.192 2.490 -0.556 RESID 101 (R): -0.912 -0.034 -1.201 1.714 1.406 -0.387 RESID 102 (D): 6.527 0.614 1.768 0.450 -1.120 -0.001 RESID 103 (V): 3.128 0.306 ----- 0.382 -0.108 0.222 RESID 105 (P): ----- -0.103 ----- -0.602 1.183 ----- RESID 106 (T): -14.260 0.100 0.251 -3.945 -0.244 -1.246 RESID 107 (D): 9.954 0.296 0.649 0.802 -2.613 0.135 RESID 108 (V): -0.466 -0.284 1.503 -0.650 -0.283 -0.477 RESID 109 (E): ----- -0.151 -0.650 1.105 -1.608 0.241 RESID 110 (V): 0.191 -0.194 1.560 0.715 -0.622 0.083 RESID 111 (L): 2.857 -0.630 3.270 1.469 -2.919 ----- RESID 112 (D): 2.099 -0.267 1.488 1.943 -1.442 -0.624 RESID 113 (E): -1.610 0.413 1.603 -0.080 1.308 0.141 RESID 114 (Q): 2.415 -0.266 0.560 -1.067 -3.310 -0.043 RESID 115 (K): 3.856 -0.552 ----- 2.170 -1.351 0.100 RESID 116 (G): 4.103 ----- 0.015 -0.344 ----- 0.228 RESID 117 (K): -2.340 0.124 -0.739 -1.423 0.954 -0.457 RESID 118 (D): -0.395 0.112 -0.499 -1.719 0.266 -0.452 RESID 119 (K): 1.218 0.001 0.449 2.710 1.544 1.058 RESID 120 (Q): -4.725 1.201 -0.258 -0.943 4.193 1.710 RESID 121 (L): -2.593 0.626 0.267 -0.444 2.725 0.396 RESID 122 (T): -1.740 0.231 -0.375 -0.179 1.091 0.382 RESID 123 (L): -1.946 0.665 0.523 -1.249 -0.502 0.750 RESID 124 (I): -2.393 0.793 1.517 -0.864 4.399 0.704 RESID 125 (T): -7.904 0.575 0.536 -2.069 3.919 0.490 RESID 126 (C): -0.018 0.215 -1.380 -2.298 16.802 0.366 RESID 127 (D): -3.438 0.583 0.847 -1.839 1.887 0.672 RESID 128 (D): -4.231 -0.570 0.405 1.336 -4.847 0.230 RESID 129 (Y): -0.401 -0.901 1.054 2.508 -2.311 -0.015 RESID 130 (N): 1.932 -0.125 -0.776 -0.473 -0.138 -0.055 RESID 131 (E): -3.070 0.291 0.428 -0.352 0.626 0.470 RESID 132 (K): -1.528 0.011 1.064 -0.048 -0.485 -0.064 RESID 133 (T): 1.229 -0.159 0.762 -1.074 -2.358 -0.652 RESID 134 (G): 1.019 ----- 0.045 1.134 ----- 0.374 RESID 135 (V): -3.058 0.707 -0.933 -1.853 2.655 -0.195 RESID 136 (W): -1.216 -0.499 -0.438 0.884 0.836 0.915 RESID 137 (E): -0.111 -0.121 -0.885 0.578 -0.360 -0.356 RESID 138 (K): 0.238 -0.214 1.115 0.559 0.810 0.143 RESID 139 (R): 3.172 0.730 0.954 -0.150 1.640 -0.493 RESID 140 (K): ----- -0.103 -0.469 0.615 0.355 -0.113 RESID 141 (I): -2.214 0.648 -0.366 -0.622 0.867 0.022 RESID 142 (F): -3.905 0.025 1.709 0.852 -2.124 0.922 RESID 143 (V): -5.233 0.129 0.628 1.247 0.168 0.445 RESID 144 (A): 1.228 0.273 -1.133 -0.683 1.358 1.585 RESID 145 (T): 2.196 0.335 1.226 0.790 -2.086 -0.124 RESID 146 (E): 0.147 0.145 0.506 -0.821 0.325 0.599 RESID 147 (V): -2.370 -0.076 0.294 0.914 -1.693 0.089 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 133 Average Difference: 0.009 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 153 Average Difference: -0.016 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 135 Average Difference: -0.090 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 145 Average Difference: -0.054 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 2.240 ppm Count: 137 Average Difference: -0.306 +/- 2.227 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 132 Average Difference: -0.169 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.162 0.205 RESID 2 (Q): C 175.240 175.240 174.430 0.810 RESID 2 (Q): CA 55.688 55.688 55.658 0.030 RESID 2 (Q): CB 29.642 29.642 27.325 2.317 RESID 3 (A): N 126.679 126.679 122.729 3.950 RESID 3 (A): HA 4.311 4.311 4.429 -0.118 RESID 3 (A): C 177.330 177.330 177.358 -0.028 RESID 3 (A): CA 52.309 52.309 51.542 0.766 RESID 3 (A): CB 19.368 19.368 19.612 -0.244 RESID 3 (A): H 8.499 8.499 7.960 0.539 RESID 4 (K): N 122.322 122.322 123.891 -1.569 RESID 4 (K): HA 4.563 4.563 4.583 -0.020 RESID 4 (K): CA 54.090 54.090 53.254 0.836 RESID 4 (K): CB 32.376 32.376 32.305 0.071 RESID 4 (K): H 8.319 8.319 8.456 -0.137 RESID 5 (P): HA 4.440 4.440 4.347 0.093 RESID 5 (P): C 175.750 175.750 176.278 -0.528 RESID 5 (P): CA 63.027 63.027 63.292 -0.265 RESID 5 (P): CB 32.097 32.097 32.101 -0.004 RESID 6 (Q): N 118.538 118.538 121.463 -2.925 RESID 6 (Q): HA 4.575 4.575 4.654 -0.079 RESID 6 (Q): C 175.530 175.530 174.671 0.859 RESID 6 (Q): CA 54.046 54.046 54.311 -0.265 RESID 6 (Q): CB 32.079 32.079 32.453 -0.374 RESID 6 (Q): H 8.300 8.300 8.348 -0.048 RESID 7 (I): N 125.023 125.023 122.820 2.203 RESID 7 (I): HA 4.251 4.251 4.484 -0.233 RESID 7 (I): CA 60.105 60.105 58.521 1.584 RESID 7 (I): CB 38.994 38.994 38.895 0.099 RESID 7 (I): H 8.583 8.583 8.464 0.119 RESID 8 (P): HA 4.259 4.259 4.709 -0.450 RESID 8 (P): C 176.970 176.970 176.038 0.932 RESID 8 (P): CA 64.933 64.933 61.748 3.185 RESID 8 (P): CB 32.197 32.197 32.592 -0.395 RESID 9 (K): N 119.660 119.660 118.821 0.839 RESID 9 (K): HA 4.270 4.270 4.476 -0.206 RESID 9 (K): C 177.250 177.250 175.202 2.048 RESID 9 (K): CA 56.435 56.435 55.967 0.468 RESID 9 (K): CB 32.530 32.530 32.507 0.023 RESID 9 (K): H 8.225 8.225 8.304 -0.079 RESID 10 (D): N 118.815 118.815 120.408 -1.593 RESID 10 (D): HA 4.604 4.604 4.851 -0.247 RESID 10 (D): C 176.650 176.650 175.971 0.679 RESID 10 (D): CA 53.190 53.190 52.188 1.002 RESID 10 (D): CB 41.349 41.349 43.589 -2.240 RESID 10 (D): H 7.431 7.431 7.939 -0.508 RESID 11 (K): N 124.165 124.165 121.854 2.311 RESID 11 (K): HA 3.907 3.907 4.420 -0.513 RESID 11 (K): C 175.770 175.770 176.417 -0.647 RESID 11 (K): CA 58.103 58.103 57.243 0.860 RESID 11 (K): CB 31.758 31.758 32.690 -0.931 RESID 11 (K): H 8.493 8.493 8.623 -0.130 RESID 12 (S): N 111.394 111.394 113.236 -1.842 RESID 12 (S): HA 4.303 4.303 4.701 -0.398 RESID 12 (S): C 174.080 174.080 173.746 0.334 RESID 12 (S): CA 58.527 58.527 57.877 0.650 RESID 12 (S): CB 64.762 64.762 63.439 1.323 RESID 12 (S): H 8.678 8.678 8.490 0.188 RESID 13 (K): N 124.407 124.407 123.193 1.214 RESID 13 (K): HA 4.517 4.517 4.477 0.040 RESID 13 (K): C 174.050 174.050 174.608 -0.558 RESID 13 (K): CA 54.713 54.713 54.759 -0.046 RESID 13 (K): CB 33.820 33.820 32.943 0.877 RESID 13 (K): H 7.620 7.620 7.412 0.208 RESID 14 (V): N 119.792 119.792 125.851 -6.059 RESID 14 (V): HA 2.900 2.900 4.089 -1.189 RESID 14 (V): C 176.720 176.720 175.749 0.971 RESID 14 (V): CA 63.991 63.991 60.468 3.523 RESID 14 (V): CB 32.697 32.697 31.949 0.748 RESID 14 (V): H 7.821 7.821 8.577 -0.756 RESID 15 (A): N 128.347 128.347 130.679 -2.332 RESID 15 (A): HA 4.401 4.401 4.220 0.181 RESID 15 (A): C 176.960 176.960 176.977 -0.017 RESID 15 (A): CA 52.340 52.340 53.561 -1.221 RESID 15 (A): CB 21.979 21.979 19.704 2.275 RESID 15 (A): H 9.307 9.307 8.447 0.860 RESID 16 (G): N 104.404 104.404 102.468 1.936 RESID 16 (G): C 170.170 170.170 171.535 -1.365 RESID 16 (G): CA 45.522 45.522 45.095 0.427 RESID 16 (G): H 7.405 7.405 7.112 0.293 RESID 17 (Y): N 117.528 117.528 118.633 -1.105 RESID 17 (Y): HA 5.285 5.285 5.210 0.075 RESID 17 (Y): C 174.370 174.370 174.493 -0.123 RESID 17 (Y): CA 57.439 57.439 57.162 0.277 RESID 17 (Y): CB 42.924 42.924 41.240 1.684 RESID 17 (Y): H 8.917 8.917 9.092 -0.175 RESID 18 (I): N 123.131 123.131 126.050 -2.919 RESID 18 (I): HA 5.575 5.575 4.824 0.751 RESID 18 (I): C 172.860 172.860 173.891 -1.031 RESID 18 (I): CA 57.480 57.480 59.973 -2.493 RESID 18 (I): CB 42.581 42.581 39.882 2.699 RESID 18 (I): H 9.468 9.468 8.333 1.135 RESID 19 (E): N 126.401 126.401 130.553 -4.152 RESID 19 (E): HA 5.481 5.481 5.122 0.359 RESID 19 (E): C 175.910 175.910 174.613 1.297 RESID 19 (E): CA 54.340 54.340 54.833 -0.493 RESID 19 (E): CB 33.870 33.870 33.620 0.250 RESID 19 (E): H 9.336 9.336 9.277 0.059 RESID 20 (I): N 121.571 121.571 126.592 -5.021 RESID 20 (I): HA 4.995 4.995 4.960 0.035 RESID 20 (I): CA 58.423 58.423 58.221 0.202 RESID 20 (I): CB 39.658 39.658 39.829 -0.171 RESID 20 (I): H 8.791 8.791 9.096 -0.305 RESID 21 (P): HA 4.597 4.597 4.357 0.240 RESID 21 (P): C 180.260 180.260 178.713 1.547 RESID 21 (P): CA 66.040 66.040 65.831 0.209 RESID 21 (P): CB 32.103 32.103 31.982 0.121 RESID 22 (D): N 118.233 118.233 120.210 -1.977 RESID 22 (D): HA 4.430 4.430 4.507 -0.077 RESID 22 (D): C 175.920 175.920 176.504 -0.584 RESID 22 (D): CA 56.904 56.904 56.711 0.193 RESID 22 (D): CB 40.129 40.129 40.197 -0.068 RESID 22 (D): H 9.847 9.847 8.844 1.003 RESID 23 (A): N 117.465 117.465 118.858 -1.393 RESID 23 (A): HA 4.514 4.514 4.441 0.073 RESID 23 (A): C 175.850 175.850 176.216 -0.366 RESID 23 (A): CA 50.045 50.045 50.831 -0.786 RESID 23 (A): CB 21.971 21.971 20.064 1.907 RESID 23 (A): H 7.499 7.499 7.293 0.206 RESID 24 (D): N 119.319 119.319 118.323 0.996 RESID 24 (D): HA 4.317 4.317 4.262 0.055 RESID 24 (D): C 174.610 174.610 175.178 -0.568 RESID 24 (D): CA 55.609 55.609 55.360 0.249 RESID 24 (D): CB 39.919 39.919 39.824 0.095 RESID 24 (D): H 8.103 8.103 7.862 0.241 RESID 25 (I): N 116.375 116.375 118.253 -1.878 RESID 25 (I): HA 4.414 4.414 4.284 0.130 RESID 25 (I): C 176.540 176.540 174.710 1.830 RESID 25 (I): CA 60.980 60.980 60.784 0.196 RESID 25 (I): CB 40.753 40.753 40.676 0.077 RESID 25 (I): H 7.081 7.081 8.226 -1.145 RESID 26 (K): N 133.878 133.878 127.430 6.448 RESID 26 (K): HA 5.072 5.072 5.005 0.067 RESID 26 (K): C 175.010 175.010 174.850 0.160 RESID 26 (K): CA 56.936 56.936 56.159 0.777 RESID 26 (K): CB 33.730 33.730 33.922 -0.192 RESID 26 (K): H 9.440 9.440 8.607 0.833 RESID 27 (E): N 123.836 123.836 124.931 -1.095 RESID 27 (E): HA 5.242 5.242 4.689 0.553 RESID 27 (E): CA 52.440 52.440 53.212 -0.772 RESID 27 (E): CB 34.397 34.397 31.086 3.311 RESID 27 (E): H 8.941 8.941 8.270 0.671 RESID 28 (P): HA 4.269 4.269 3.924 0.345 RESID 28 (P): C 174.590 174.590 175.350 -0.760 RESID 28 (P): CA 61.601 61.601 62.473 -0.872 RESID 28 (P): CB 32.693 32.693 31.792 0.901 RESID 29 (V): N 120.301 120.301 124.637 -4.336 RESID 29 (V): HA 4.224 4.224 4.335 -0.111 RESID 29 (V): C 174.930 174.930 174.471 0.459 RESID 29 (V): CA 60.019 60.019 60.806 -0.787 RESID 29 (V): CB 33.542 33.542 33.749 -0.207 RESID 29 (V): H 8.235 8.235 8.439 -0.204 RESID 30 (Y): N 127.543 127.543 127.021 0.522 RESID 30 (Y): HA 4.657 4.657 5.575 -0.918 RESID 30 (Y): CA 57.678 57.678 54.713 2.965 RESID 30 (Y): CB 38.442 38.442 41.324 -2.882 RESID 30 (Y): H 9.292 9.292 8.948 0.344 RESID 31 (P): HA 4.501 4.501 5.075 -0.574 RESID 31 (P): C 174.470 174.470 176.081 -1.611 RESID 31 (P): CA 63.901 63.901 62.485 1.416 RESID 31 (P): CB 33.651 33.651 33.895 -0.244 RESID 32 (G): N 106.993 106.993 108.346 -1.353 RESID 32 (G): C 172.720 172.720 171.630 1.090 RESID 32 (G): CA 44.575 44.575 44.794 -0.219 RESID 32 (G): H 8.701 8.701 8.125 0.576 RESID 33 (P): HA 4.037 4.037 4.602 -0.565 RESID 33 (P): C 176.030 176.030 176.450 -0.420 RESID 33 (P): CA 61.581 61.581 62.238 -0.657 RESID 33 (P): CB 35.019 35.019 32.518 2.501 RESID 34 (A): N 123.690 123.690 125.842 -2.152 RESID 34 (A): HA 4.280 4.280 4.221 0.059 RESID 34 (A): C 176.520 176.520 176.969 -0.449 RESID 34 (A): CA 51.693 51.693 52.760 -1.067 RESID 34 (A): CB 17.899 17.899 17.846 0.053 RESID 34 (A): H 7.422 7.422 8.433 -1.011 RESID 35 (T): N 113.816 113.816 115.863 -2.047 RESID 35 (T): HA 4.673 4.673 4.741 -0.068 RESID 35 (T): CA 59.592 59.592 58.835 0.757 RESID 35 (T): CB 68.387 68.387 69.329 -0.942 RESID 35 (T): H 7.732 7.732 7.684 0.048 RESID 36 (P): HA 4.219 4.219 4.117 0.102 RESID 36 (P): C 178.690 178.690 178.757 -0.067 RESID 36 (P): CA 66.303 66.303 65.662 0.641 RESID 36 (P): CB 31.644 31.644 31.848 -0.204 RESID 37 (E): N 114.969 114.969 117.128 -2.159 RESID 37 (E): HA 3.994 3.994 3.971 0.023 RESID 37 (E): C 178.900 178.900 178.997 -0.097 RESID 37 (E): CA 59.839 59.839 59.517 0.321 RESID 37 (E): CB 29.269 29.269 29.085 0.184 RESID 37 (E): H 8.375 8.375 8.689 -0.314 RESID 38 (Q): N 122.421 122.421 118.588 3.833 RESID 38 (Q): HA 4.414 4.414 3.877 0.537 RESID 38 (Q): C 178.920 178.920 178.281 0.639 RESID 38 (Q): CA 57.879 57.879 58.498 -0.619 RESID 38 (Q): CB 29.175 29.175 28.644 0.531 RESID 38 (Q): H 7.766 7.766 7.620 0.146 RESID 39 (L): N 117.740 117.740 115.729 2.011 RESID 39 (L): HA 4.669 4.669 4.550 0.119 RESID 39 (L): C 178.720 178.720 177.816 0.904 RESID 39 (L): CA 56.031 56.031 55.173 0.858 RESID 39 (L): CB 41.341 41.341 40.358 0.983 RESID 39 (L): H 8.370 8.370 7.576 0.794 RESID 40 (N): N 115.479 115.479 117.053 -1.574 RESID 40 (N): HA 4.626 4.626 4.306 0.320 RESID 40 (N): C 177.680 177.680 177.028 0.652 RESID 40 (N): CA 54.958 54.958 54.773 0.185 RESID 40 (N): CB 38.560 38.560 39.481 -0.921 RESID 40 (N): H 7.433 7.433 7.261 0.172 RESID 41 (R): N 121.156 121.156 118.770 2.386 RESID 41 (R): HA 3.960 3.960 4.219 -0.259 RESID 41 (R): C 176.820 176.820 176.005 0.815 RESID 41 (R): CA 58.090 58.090 57.905 0.185 RESID 41 (R): CB 29.361 29.361 31.071 -1.710 RESID 41 (R): H 7.729 7.729 8.221 -0.492 RESID 42 (G): N 105.805 105.805 102.706 3.099 RESID 42 (G): C 171.230 171.230 171.771 -0.541 RESID 42 (G): CA 46.084 46.084 45.067 1.017 RESID 42 (G): H 7.796 7.796 7.761 0.035 RESID 43 (V): N 117.074 117.074 120.827 -3.753 RESID 43 (V): HA 3.742 3.742 4.378 -0.636 RESID 43 (V): C 175.310 175.310 175.243 0.067 RESID 43 (V): CA 63.294 63.294 62.113 1.181 RESID 43 (V): CB 29.968 29.968 31.665 -1.697 RESID 43 (V): H 8.417 8.417 8.099 0.318 RESID 44 (S): N 117.433 117.433 121.642 -4.209 RESID 44 (S): HA 5.469 5.469 5.316 0.153 RESID 44 (S): C 173.830 173.830 173.666 0.164 RESID 44 (S): CA 57.576 57.576 56.541 1.035 RESID 44 (S): CB 68.363 68.363 66.858 1.505 RESID 44 (S): H 8.076 8.076 8.191 -0.115 RESID 45 (F): N 120.559 120.559 120.724 -0.165 RESID 45 (F): HA 4.844 4.844 4.782 0.062 RESID 45 (F): C 175.380 175.380 176.094 -0.714 RESID 45 (F): CA 59.256 59.256 58.700 0.556 RESID 45 (F): CB 38.173 38.173 39.905 -1.732 RESID 45 (F): H 7.763 7.763 8.769 -1.006 RESID 46 (A): N 120.994 120.994 123.512 -2.518 RESID 46 (A): HA 3.851 3.851 4.561 -0.710 RESID 46 (A): C 179.960 179.960 177.065 2.895 RESID 46 (A): CA 55.518 55.518 51.797 3.721 RESID 46 (A): CB 18.536 18.536 20.356 -1.820 RESID 46 (A): H 7.802 7.802 8.929 -1.127 RESID 47 (E): N 115.261 115.261 119.059 -3.798 RESID 47 (E): HA 4.641 4.641 4.531 0.110 RESID 47 (E): C 176.610 176.610 176.194 0.416 RESID 47 (E): CA 54.572 54.572 55.532 -0.960 RESID 47 (E): CB 33.717 33.717 31.329 2.388 RESID 47 (E): H 9.045 9.045 7.866 1.179 RESID 48 (E): N 122.843 122.843 120.620 2.223 RESID 48 (E): HA 3.605 3.605 4.364 -0.759 RESID 48 (E): C 176.260 176.260 175.445 0.815 RESID 48 (E): CA 58.659 58.659 56.536 2.123 RESID 48 (E): CB 30.345 30.345 30.561 -0.216 RESID 48 (E): H 9.220 9.220 8.709 0.511 RESID 49 (N): N 114.278 114.278 118.001 -3.723 RESID 49 (N): HA 4.813 4.813 4.659 0.154 RESID 49 (N): C 174.530 174.530 174.839 -0.309 RESID 49 (N): CA 52.322 52.322 52.845 -0.523 RESID 49 (N): CB 37.179 37.179 39.046 -1.867 RESID 49 (N): H 8.288 8.288 8.034 0.254 RESID 50 (E): N 120.295 120.295 126.840 -6.545 RESID 50 (E): HA 4.248 4.248 4.249 -0.001 RESID 50 (E): C 173.650 173.650 175.119 -1.469 RESID 50 (E): CA 55.656 55.656 56.175 -0.519 RESID 50 (E): CB 29.497 29.497 27.979 1.518 RESID 50 (E): H 6.604 6.604 8.530 -1.926 RESID 51 (S): N 120.204 120.204 118.880 1.324 RESID 51 (S): HA 4.711 4.711 4.699 0.012 RESID 51 (S): C 174.920 174.920 174.799 0.121 RESID 51 (S): CA 55.810 55.810 58.038 -2.228 RESID 51 (S): CB 65.607 65.607 65.680 -0.073 RESID 51 (S): H 9.595 9.595 7.989 1.606 RESID 52 (L): N 123.411 123.411 121.651 1.760 RESID 52 (L): HA 4.295 4.295 4.583 -0.288 RESID 52 (L): C 177.180 177.180 176.586 0.594 RESID 52 (L): CA 55.921 55.921 56.091 -0.170 RESID 52 (L): CB 40.169 40.169 42.026 -1.857 RESID 52 (L): H 8.778 8.778 8.494 0.284 RESID 53 (D): N 118.958 118.958 117.544 1.414 RESID 53 (D): HA 4.867 4.867 4.841 0.026 RESID 53 (D): C 176.010 176.010 175.023 0.987 RESID 53 (D): CA 54.281 54.281 52.965 1.316 RESID 53 (D): CB 41.950 41.950 41.181 0.769 RESID 53 (D): H 8.261 8.261 8.207 0.054 RESID 54 (D): N 122.643 122.643 119.637 3.006 RESID 54 (D): HA 4.392 4.392 4.705 -0.313 RESID 54 (D): C 176.670 176.670 175.879 0.791 RESID 54 (D): CA 55.256 55.256 53.509 1.747 RESID 54 (D): CB 40.519 40.519 42.215 -1.696 RESID 54 (D): H 7.326 7.326 7.554 -0.228 RESID 55 (Q): N 119.949 119.949 116.026 3.923 RESID 55 (Q): HA 3.992 3.992 4.395 -0.403 RESID 55 (Q): C 175.280 175.280 175.123 0.157 RESID 55 (Q): CA 59.550 59.550 56.739 2.812 RESID 55 (Q): CB 26.428 26.428 29.986 -3.558 RESID 56 (N): N 115.264 115.264 117.251 -1.987 RESID 56 (N): HA 5.094 5.094 5.101 -0.007 RESID 56 (N): C 175.060 175.060 174.130 0.930 RESID 56 (N): CA 51.118 51.118 52.223 -1.105 RESID 56 (N): CB 38.460 38.460 40.161 -1.701 RESID 56 (N): H 9.272 9.272 7.896 1.376 RESID 57 (I): N 132.871 132.871 123.864 9.007 RESID 57 (I): HA 4.276 4.276 4.411 -0.135 RESID 57 (I): C 174.360 174.360 174.196 0.164 RESID 57 (I): CA 61.017 61.017 59.523 1.494 RESID 57 (I): CB 38.941 38.941 41.800 -2.858 RESID 57 (I): H 8.140 8.140 8.576 -0.436 RESID 58 (S): N 123.550 123.550 122.528 1.022 RESID 58 (S): HA 5.809 5.809 5.253 0.556 RESID 58 (S): C 174.820 174.820 173.705 1.115 RESID 58 (S): CA 57.523 57.523 57.520 0.003 RESID 58 (S): CB 64.172 64.172 64.704 -0.532 RESID 58 (S): H 8.370 8.370 8.852 -0.482 RESID 59 (I): N 127.136 127.136 125.345 1.791 RESID 59 (I): HA 4.257 4.257 4.611 -0.354 RESID 59 (I): C 172.420 172.420 173.984 -1.564 RESID 59 (I): CA 61.282 61.282 59.944 1.337 RESID 59 (I): CB 42.311 42.311 40.427 1.884 RESID 59 (I): H 9.283 9.283 9.277 0.006 RESID 60 (A): N 129.776 129.776 129.762 0.014 RESID 60 (A): HA 5.626 5.626 5.319 0.307 RESID 60 (A): C 174.470 174.470 176.177 -1.707 RESID 60 (A): CA 49.721 49.721 49.983 -0.262 RESID 60 (A): CB 22.858 22.858 21.417 1.441 RESID 60 (A): H 9.194 9.194 9.221 -0.027 RESID 61 (G): N 102.548 102.548 111.284 -8.736 RESID 61 (G): C 171.770 171.770 171.999 -0.229 RESID 61 (G): CA 44.378 44.378 44.945 -0.567 RESID 61 (G): H 7.993 7.993 9.291 -1.298 RESID 62 (H): N 119.886 119.886 119.524 0.362 RESID 62 (H): HA 4.648 4.648 5.446 -0.798 RESID 62 (H): C 175.030 175.030 174.839 0.191 RESID 62 (H): CA 56.512 56.512 52.890 3.622 RESID 62 (H): CB 32.223 32.223 32.829 -0.606 RESID 62 (H): H 9.169 9.169 8.219 0.950 RESID 63 (T): N 125.520 125.520 117.646 7.874 RESID 63 (T): HA 4.789 4.789 4.199 0.590 RESID 63 (T): C 172.790 172.790 173.485 -0.695 RESID 63 (T): CA 58.820 58.820 63.973 -5.153 RESID 63 (T): CB 68.221 68.221 69.205 -0.984 RESID 64 (F): N 125.400 125.400 127.284 -1.884 RESID 64 (F): HA 5.107 5.107 4.716 0.391 RESID 64 (F): C 175.960 175.960 175.032 0.928 RESID 64 (F): CA 55.653 55.653 55.940 -0.287 RESID 64 (F): CB 42.154 42.154 42.512 -0.358 RESID 64 (F): H 8.787 8.787 8.280 0.507 RESID 65 (I): N 121.692 121.692 122.958 -1.266 RESID 65 (I): HA 3.997 3.997 3.875 0.122 RESID 65 (I): C 176.130 176.130 175.048 1.082 RESID 65 (I): CA 63.293 63.293 62.542 0.751 RESID 65 (I): CB 38.464 38.464 38.212 0.253 RESID 65 (I): H 8.731 8.731 8.148 0.583 RESID 66 (D): N 117.254 117.254 120.849 -3.595 RESID 66 (D): HA 4.610 4.610 4.411 0.199 RESID 66 (D): C 175.730 175.730 174.908 0.822 RESID 66 (D): CA 54.001 54.001 54.214 -0.213 RESID 66 (D): CB 40.467 40.467 39.532 0.934 RESID 66 (D): H 8.432 8.432 7.015 1.417 RESID 67 (R): N 119.705 119.705 122.360 -2.655 RESID 67 (R): HA 4.862 4.862 4.038 0.824 RESID 67 (R): C 172.710 172.710 174.761 -2.051 RESID 67 (R): CA 53.460 53.460 56.035 -2.575 RESID 67 (R): CB 32.134 32.134 27.542 4.592 RESID 67 (R): H 7.789 7.789 7.907 -0.118 RESID 68 (P): HA 4.332 4.332 4.430 -0.098 RESID 68 (P): C 176.880 176.880 177.641 -0.761 RESID 68 (P): CA 64.468 64.468 64.831 -0.363 RESID 68 (P): CB 32.411 32.411 32.082 0.329 RESID 69 (N): N 113.699 113.699 113.926 -0.227 RESID 69 (N): HA 4.872 4.872 4.581 0.291 RESID 69 (N): C 174.510 174.510 174.277 0.233 RESID 69 (N): CA 53.187 53.187 53.315 -0.128 RESID 69 (N): CB 38.728 38.728 36.365 2.363 RESID 69 (N): H 8.485 8.485 8.881 -0.396 RESID 70 (Y): N 120.850 120.850 118.712 2.138 RESID 70 (Y): HA 4.673 4.673 4.658 0.015 RESID 70 (Y): C 175.380 175.380 173.721 1.659 RESID 70 (Y): CA 57.518 57.518 57.797 -0.279 RESID 70 (Y): CB 40.697 40.697 41.070 -0.373 RESID 70 (Y): H 7.906 7.906 7.835 0.071 RESID 71 (Q): N 127.817 127.817 116.476 11.341 RESID 71 (Q): HA 3.020 3.020 4.453 -1.433 RESID 71 (Q): C 175.450 175.450 176.362 -0.912 RESID 71 (Q): CA 59.286 59.286 52.553 6.733 RESID 71 (Q): CB 25.185 25.185 31.851 -6.666 RESID 71 (Q): H 9.200 9.200 7.683 1.518 RESID 72 (F): N 121.430 121.430 120.470 0.960 RESID 72 (F): HA 5.064 5.064 4.586 0.478 RESID 72 (F): C 176.550 176.550 176.942 -0.392 RESID 72 (F): CA 52.341 52.341 56.929 -4.588 RESID 72 (F): CB 37.731 37.731 37.023 0.709 RESID 72 (F): H 8.378 8.378 8.592 -0.214 RESID 73 (T): N 121.742 121.742 117.104 4.638 RESID 73 (T): HA 4.176 4.176 4.104 0.072 RESID 73 (T): C 175.710 175.710 175.171 0.539 RESID 73 (T): CA 68.104 68.104 64.620 3.484 RESID 73 (T): CB 69.543 69.543 68.430 1.113 RESID 73 (T): H 8.853 8.853 8.049 0.804 RESID 74 (N): N 117.260 117.260 118.346 -1.086 RESID 74 (N): HA 5.081 5.081 4.896 0.185 RESID 74 (N): C 176.690 176.690 176.444 0.246 RESID 74 (N): CA 52.326 52.326 52.317 0.009 RESID 74 (N): CB 39.614 39.614 38.612 1.002 RESID 74 (N): H 9.807 9.807 7.925 1.882 RESID 75 (L): N 122.386 122.386 121.871 0.515 RESID 75 (L): HA 3.455 3.455 4.063 -0.608 RESID 75 (L): C 176.090 176.090 177.099 -1.009 RESID 75 (L): CA 57.548 57.548 56.968 0.580 RESID 75 (L): CB 41.058 41.058 41.710 -0.652 RESID 75 (L): H 7.781 7.781 7.690 0.091 RESID 76 (K): N 112.361 112.361 116.734 -4.373 RESID 76 (K): HA 4.299 4.299 4.309 -0.010 RESID 76 (K): C 175.780 175.780 176.962 -1.182 RESID 76 (K): CA 57.627 57.627 57.983 -0.357 RESID 76 (K): CB 31.550 31.550 31.514 0.036 RESID 76 (K): H 7.503 7.503 8.349 -0.846 RESID 77 (A): N 123.518 123.518 121.905 1.613 RESID 77 (A): HA 4.260 4.260 4.374 -0.114 RESID 77 (A): C 178.480 178.480 177.442 1.038 RESID 77 (A): CA 53.030 53.030 52.592 0.438 RESID 77 (A): CB 19.412 19.412 18.894 0.518 RESID 77 (A): H 7.872 7.872 7.533 0.339 RESID 78 (A): N 120.458 120.458 120.662 -0.204 RESID 78 (A): HA 4.088 4.088 4.373 -0.285 RESID 78 (A): C 174.780 174.780 176.499 -1.719 RESID 78 (A): CA 51.953 51.953 51.644 0.309 RESID 78 (A): CB 19.194 19.194 19.829 -0.635 RESID 78 (A): H 8.077 8.077 7.523 0.554 RESID 79 (K): N 116.811 116.811 116.251 0.560 RESID 79 (K): HA 4.577 4.577 4.688 -0.111 RESID 79 (K): C 176.560 176.560 176.549 0.011 RESID 79 (K): CA 54.039 54.039 55.308 -1.269 RESID 79 (K): CB 35.860 35.860 33.806 2.054 RESID 79 (K): H 8.397 8.397 7.974 0.423 RESID 80 (K): N 120.563 120.563 119.933 0.630 RESID 80 (K): HA 3.604 3.604 4.624 -1.020 RESID 80 (K): C 177.710 177.710 176.528 1.182 RESID 80 (K): CA 59.783 59.783 58.109 1.674 RESID 80 (K): CB 31.520 31.520 32.176 -0.656 RESID 80 (K): H 8.574 8.574 8.773 -0.199 RESID 81 (G): N 114.630 114.630 105.973 8.657 RESID 81 (G): C 174.530 174.530 173.124 1.406 RESID 81 (G): CA 45.080 45.080 44.401 0.679 RESID 81 (G): H 9.240 9.240 8.180 1.060 RESID 82 (S): N 119.022 119.022 116.872 2.150 RESID 82 (S): HA 4.285 4.285 4.795 -0.510 RESID 82 (S): C 173.990 173.990 174.588 -0.598 RESID 82 (S): CA 61.863 61.863 56.641 5.223 RESID 82 (S): CB 63.409 63.409 63.681 -0.272 RESID 82 (S): H 8.610 8.610 7.670 0.940 RESID 83 (M): N 122.063 122.063 127.202 -5.139 RESID 83 (M): HA 5.123 5.123 4.206 0.917 RESID 83 (M): C 176.200 176.200 175.331 0.869 RESID 83 (M): CA 53.772 53.772 55.308 -1.536 RESID 83 (M): CB 32.105 32.105 32.224 -0.119 RESID 83 (M): H 8.486 8.486 8.806 -0.320 RESID 84 (V): N 121.268 121.268 127.881 -6.613 RESID 84 (V): HA 4.438 4.438 4.019 0.419 RESID 84 (V): C 173.730 173.730 174.982 -1.252 RESID 84 (V): CA 60.769 60.769 61.362 -0.593 RESID 84 (V): CB 35.552 35.552 32.247 3.305 RESID 84 (V): H 8.784 8.784 9.036 -0.252 RESID 85 (Y): N 123.674 123.674 127.653 -3.979 RESID 85 (Y): HA 5.688 5.688 5.556 0.132 RESID 85 (Y): C 174.790 174.790 174.984 -0.194 RESID 85 (Y): CA 55.812 55.812 56.395 -0.583 RESID 85 (Y): CB 40.740 40.740 40.347 0.393 RESID 85 (Y): H 9.296 9.296 9.303 -0.007 RESID 86 (F): N 125.339 125.339 125.754 -0.415 RESID 86 (F): HA 5.997 5.997 5.015 0.982 RESID 86 (F): C 173.530 173.530 174.266 -0.736 RESID 86 (F): CA 53.702 53.702 55.837 -2.135 RESID 86 (F): CB 42.873 42.873 40.201 2.672 RESID 86 (F): H 9.665 9.665 9.303 0.362 RESID 87 (K): N 130.196 130.196 129.310 0.886 RESID 87 (K): HA 5.163 5.163 5.085 0.078 RESID 87 (K): C 175.040 175.040 174.924 0.116 RESID 87 (K): CA 55.362 55.362 55.520 -0.158 RESID 87 (K): CB 34.381 34.381 33.603 0.778 RESID 87 (K): H 9.434 9.434 8.977 0.457 RESID 88 (V): N 121.182 121.182 125.559 -4.377 RESID 88 (V): HA 4.374 4.374 4.213 0.161 RESID 88 (V): C 175.770 175.770 175.744 0.026 RESID 88 (V): CA 59.360 59.360 60.550 -1.190 RESID 88 (V): CB 33.952 33.952 34.090 -0.138 RESID 88 (V): H 8.072 8.072 8.519 -0.447 RESID 89 (G): N 115.699 115.699 117.290 -1.591 RESID 89 (G): C 175.140 175.140 174.443 0.697 RESID 89 (G): CA 47.237 47.237 47.194 0.043 RESID 89 (G): H 9.071 9.071 8.685 0.386 RESID 90 (N): N 124.843 124.843 123.683 1.160 RESID 90 (N): HA 4.790 4.790 4.763 0.027 RESID 90 (N): C 174.960 174.960 174.255 0.705 RESID 90 (N): CA 53.126 53.126 52.583 0.543 RESID 90 (N): CB 38.672 38.672 39.654 -0.982 RESID 90 (N): H 9.015 9.015 8.400 0.615 RESID 91 (E): N 121.207 121.207 121.431 -0.224 RESID 91 (E): HA 4.614 4.614 4.538 0.076 RESID 91 (E): C 175.740 175.740 175.267 0.473 RESID 91 (E): CA 55.763 55.763 55.901 -0.138 RESID 91 (E): CB 32.505 32.505 31.002 1.503 RESID 91 (E): H 8.459 8.459 8.375 0.084 RESID 92 (T): N 120.456 120.456 120.587 -0.131 RESID 92 (T): HA 4.662 4.662 5.031 -0.369 RESID 92 (T): C 174.150 174.150 173.551 0.599 RESID 92 (T): CA 62.719 62.719 61.384 1.335 RESID 92 (T): CB 69.590 69.590 69.957 -0.367 RESID 92 (T): H 8.755 8.755 8.608 0.147 RESID 93 (R): N 129.018 129.018 126.080 2.938 RESID 93 (R): HA 4.512 4.512 4.698 -0.186 RESID 93 (R): C 174.530 174.530 175.089 -0.559 RESID 93 (R): CA 56.040 56.040 54.522 1.518 RESID 93 (R): CB 32.703 32.703 33.131 -0.428 RESID 93 (R): H 9.333 9.333 8.429 0.904 RESID 94 (K): N 122.361 122.361 122.135 0.226 RESID 94 (K): HA 5.116 5.116 5.053 0.063 RESID 94 (K): C 174.680 174.680 175.375 -0.695 RESID 94 (K): CA 55.194 55.194 55.614 -0.420 RESID 94 (K): CB 35.582 35.582 33.533 2.049 RESID 94 (K): H 8.415 8.415 8.785 -0.370 RESID 95 (Y): N 119.716 119.716 123.917 -4.201 RESID 95 (Y): HA 5.068 5.068 5.382 -0.314 RESID 95 (Y): C 173.340 173.340 174.832 -1.492 RESID 95 (Y): CA 55.226 55.226 56.416 -1.190 RESID 95 (Y): CB 43.500 43.500 41.690 1.810 RESID 95 (Y): H 9.063 9.063 9.411 -0.348 RESID 96 (K): N 119.676 119.676 122.852 -3.176 RESID 96 (K): HA 5.110 5.110 4.824 0.286 RESID 96 (K): C 176.800 176.800 176.133 0.667 RESID 96 (K): CA 54.248 54.248 54.003 0.245 RESID 96 (K): CB 36.440 36.440 35.660 0.780 RESID 96 (K): H 8.997 8.997 8.244 0.753 RESID 97 (M): N 125.305 125.305 127.164 -1.859 RESID 97 (M): HA 4.566 4.566 4.714 -0.148 RESID 97 (M): C 176.090 176.090 176.790 -0.700 RESID 97 (M): CA 57.123 57.123 54.007 3.116 RESID 97 (M): CB 32.490 32.490 29.732 2.758 RESID 97 (M): H 9.234 9.234 9.122 0.112 RESID 98 (T): N 120.886 120.886 114.580 6.306 RESID 98 (T): HA 4.569 4.569 4.388 0.181 RESID 98 (T): C 173.850 173.850 174.931 -1.081 RESID 98 (T): CA 62.730 62.730 62.625 0.105 RESID 98 (T): CB 70.844 70.844 69.400 1.444 RESID 98 (T): H 10.168 10.168 8.540 1.628 RESID 99 (S): N 115.211 115.211 117.912 -2.701 RESID 99 (S): HA 4.632 4.632 4.675 -0.043 RESID 99 (S): CA 58.227 58.227 58.018 0.209 RESID 99 (S): CB 64.728 64.728 66.487 -1.759 RESID 99 (S): H 7.853 7.853 7.762 0.091 RESID 100 (I): N 125.517 125.517 125.340 0.177 RESID 100 (I): HA 4.702 4.702 4.414 0.288 RESID 100 (I): C 175.820 175.820 175.213 0.607 RESID 100 (I): CA 61.004 61.004 60.509 0.495 RESID 100 (I): CB 41.608 41.608 39.237 2.371 RESID 100 (I): H 8.117 8.117 8.538 -0.421 RESID 101 (R): N 124.429 124.429 127.588 -3.159 RESID 101 (R): HA 4.708 4.708 4.718 -0.010 RESID 101 (R): C 173.570 173.570 174.249 -0.679 RESID 101 (R): CA 54.861 54.861 53.888 0.973 RESID 101 (R): CB 33.844 33.844 33.206 0.638 RESID 101 (R): H 8.805 8.805 8.443 0.362 RESID 102 (D): N 121.743 121.743 122.840 -1.097 RESID 102 (D): HA 5.265 5.265 4.775 0.490 RESID 102 (D): C 175.910 175.910 175.584 0.326 RESID 102 (D): CA 54.192 54.192 53.397 0.795 RESID 102 (D): CB 42.057 42.057 41.510 0.547 RESID 102 (D): H 8.393 8.393 8.449 -0.056 RESID 103 (V): N 123.458 123.458 125.418 -1.960 RESID 103 (V): HA 4.753 4.753 4.329 0.424 RESID 103 (V): CA 60.180 60.180 60.602 -0.422 RESID 103 (V): CB 34.781 34.781 34.015 0.766 RESID 103 (V): H 9.200 9.200 8.600 0.600 RESID 105 (P): HA 4.388 4.388 4.676 -0.288 RESID 105 (P): CA 63.347 63.347 62.234 1.113 RESID 105 (P): CB 32.699 32.699 33.093 -0.394 RESID 106 (T): N 100.190 100.190 110.831 -10.641 RESID 106 (T): HA 4.258 4.258 4.517 -0.259 RESID 106 (T): C 175.040 175.040 173.682 1.358 RESID 106 (T): CA 60.672 60.672 62.000 -1.328 RESID 106 (T): CB 68.779 68.779 69.079 -0.300 RESID 106 (T): H 6.681 6.681 8.233 -1.552 RESID 107 (D): N 126.302 126.302 118.577 7.725 RESID 107 (D): HA 4.960 4.960 4.571 0.389 RESID 107 (D): C 176.660 176.660 175.070 1.590 RESID 107 (D): CA 55.029 55.029 54.125 0.904 RESID 107 (D): CB 39.480 39.480 43.240 -3.760 RESID 107 (D): H 7.671 7.671 7.466 0.205 RESID 108 (V): N 116.378 116.378 114.314 2.064 RESID 108 (V): HA 3.949 3.949 4.350 -0.401 RESID 108 (V): C 177.490 177.490 176.687 0.803 RESID 108 (V): CA 63.284 63.284 63.501 -0.217 RESID 108 (V): CB 31.781 31.781 33.050 -1.268 RESID 108 (V): H 8.066 8.066 8.171 -0.105 RESID 109 (E): HA 4.260 4.260 4.281 -0.021 RESID 109 (E): C 176.140 176.140 177.007 -0.867 RESID 109 (E): CA 58.060 58.060 57.674 0.386 RESID 109 (E): CB 28.643 28.643 30.042 -1.399 RESID 109 (E): H 9.121 9.121 8.687 0.434 RESID 110 (V): N 116.420 116.420 114.124 2.296 RESID 110 (V): HA 3.893 3.893 4.050 -0.157 RESID 110 (V): C 176.870 176.870 175.838 1.032 RESID 110 (V): CA 63.867 63.867 62.639 1.228 RESID 110 (V): CB 31.664 31.664 31.855 -0.191 RESID 110 (V): H 7.585 7.585 7.702 -0.117 RESID 111 (L): N 119.022 119.022 122.825 -3.803 RESID 111 (L): HA 4.206 4.206 4.475 -0.269 RESID 111 (L): C 178.110 178.110 176.302 1.808 RESID 111 (L): CA 54.651 54.651 54.026 0.625 RESID 111 (L): CB 41.509 41.509 42.442 -0.933 RESID 112 (D): N 120.959 120.959 125.028 -4.069 RESID 112 (D): HA 4.562 4.562 4.654 -0.092 RESID 112 (D): C 177.040 177.040 175.703 1.337 RESID 112 (D): CA 55.007 55.007 53.093 1.914 RESID 112 (D): CB 41.168 41.168 42.548 -1.380 RESID 112 (D): H 7.628 7.628 8.316 -0.688 RESID 113 (E): N 120.673 120.673 120.162 0.511 RESID 113 (E): HA 4.638 4.638 4.095 0.543 RESID 113 (E): C 177.250 177.250 175.827 1.423 RESID 113 (E): CA 55.922 55.922 57.332 -1.410 RESID 113 (E): CB 31.638 31.638 29.328 2.310 RESID 113 (E): H 8.703 8.703 8.419 0.284 RESID 114 (Q): N 124.108 124.108 123.840 0.268 RESID 114 (Q): HA 4.357 4.357 4.486 -0.129 RESID 114 (Q): C 175.220 175.220 175.675 -0.455 RESID 114 (Q): CA 53.657 53.657 54.983 -1.326 RESID 114 (Q): CB 28.340 28.340 28.643 -0.303 RESID 114 (Q): H 8.516 8.516 8.548 -0.032 RESID 115 (K): N 122.057 122.057 123.943 -1.886 RESID 115 (K): HA 4.021 4.021 4.455 -0.434 RESID 115 (K): CA 57.685 57.685 56.074 1.611 RESID 115 (K): CB 32.359 32.359 32.015 0.344 RESID 115 (K): H 8.228 8.228 8.541 -0.313 RESID 116 (G): N 111.583 111.583 112.502 -0.919 RESID 116 (G): C 174.220 174.220 173.772 0.448 RESID 116 (G): CA 45.392 45.392 44.261 1.131 RESID 116 (G): H 8.739 8.739 8.519 0.220 RESID 117 (K): N 119.104 119.104 120.103 -0.999 RESID 117 (K): HA 4.483 4.483 4.462 0.021 RESID 117 (K): C 176.280 176.280 177.848 -1.568 RESID 117 (K): CA 55.070 55.070 56.225 -1.155 RESID 117 (K): CB 33.843 33.843 33.324 0.519 RESID 117 (K): H 7.562 7.562 8.005 -0.443 RESID 118 (D): N 119.595 119.595 121.379 -1.784 RESID 118 (D): HA 4.581 4.581 4.469 0.112 RESID 118 (D): C 176.570 176.570 177.229 -0.659 RESID 118 (D): CA 54.828 54.828 56.679 -1.851 RESID 118 (D): CB 41.630 41.630 41.449 0.181 RESID 118 (D): H 8.163 8.163 8.582 -0.419 RESID 119 (K): N 121.920 121.920 120.615 1.305 RESID 119 (K): HA 4.652 4.652 4.726 -0.074 RESID 119 (K): C 175.840 175.840 175.414 0.426 RESID 119 (K): CA 58.059 58.059 55.447 2.612 RESID 119 (K): CB 32.959 32.959 32.099 0.860 RESID 119 (K): H 8.935 8.935 8.428 0.507 RESID 120 (Q): N 116.152 116.152 123.392 -7.240 RESID 120 (Q): HA 5.746 5.746 4.685 1.061 RESID 120 (Q): C 174.440 174.440 174.526 -0.086 RESID 120 (Q): CA 53.930 53.930 54.870 -0.940 RESID 120 (Q): CB 34.366 34.366 29.891 4.475 RESID 120 (Q): H 9.537 9.537 8.866 0.671 RESID 121 (L): N 121.469 121.469 127.078 -5.609 RESID 121 (L): HA 5.266 5.266 4.629 0.637 RESID 121 (L): C 176.490 176.490 176.238 0.252 RESID 121 (L): CA 52.743 52.743 53.866 -1.123 RESID 121 (L): CB 45.256 45.256 42.977 2.279 RESID 121 (L): H 8.921 8.921 9.147 -0.226 RESID 122 (T): N 120.027 120.027 123.947 -3.920 RESID 122 (T): HA 4.549 4.549 4.489 0.060 RESID 122 (T): C 173.350 173.350 173.441 -0.091 RESID 122 (T): CA 62.453 62.453 62.844 -0.391 RESID 122 (T): CB 69.386 69.386 68.582 0.804 RESID 122 (T): H 8.981 8.981 9.289 -0.308 RESID 123 (L): N 127.519 127.519 130.133 -2.614 RESID 123 (L): HA 5.304 5.304 4.481 0.823 RESID 123 (L): C 175.880 175.880 175.841 0.039 RESID 123 (L): CA 52.777 52.777 54.925 -2.148 RESID 123 (L): CB 41.165 41.165 41.494 -0.329 RESID 123 (L): H 9.465 9.465 9.163 0.302 RESID 124 (I): N 123.708 123.708 127.152 -3.444 RESID 124 (I): HA 4.986 4.986 4.487 0.499 RESID 124 (I): C 177.140 177.140 175.404 1.736 RESID 124 (I): CA 60.141 60.141 61.150 -1.009 RESID 124 (I): CB 42.304 42.304 37.669 4.635 RESID 124 (I): H 9.267 9.267 9.355 -0.088 RESID 125 (T): N 116.782 116.782 124.766 -7.984 RESID 125 (T): HA 5.172 5.172 5.203 -0.031 RESID 125 (T): C 174.550 174.550 174.529 0.021 RESID 125 (T): CA 59.877 59.877 61.485 -1.608 RESID 125 (T): CB 70.597 70.597 68.915 1.682 RESID 125 (T): H 8.831 8.831 9.192 -0.361 RESID 126 (C): N 120.923 120.923 128.000 -7.077 RESID 126 (C): HA 4.542 4.542 5.363 -0.821 RESID 126 (C): C 172.560 172.560 174.684 -2.124 RESID 126 (C): CA 55.046 55.046 58.959 -3.913 RESID 126 (C): CB 41.712 41.712 24.850 16.862 RESID 126 (C): H 8.194 8.194 9.137 -0.943 RESID 127 (D): N 120.945 120.945 123.853 -2.908 RESID 127 (D): HA 5.332 5.332 4.724 0.608 RESID 127 (D): C 174.530 174.530 175.366 -0.836 RESID 127 (D): CA 52.913 52.913 54.791 -1.878 RESID 127 (D): CB 45.333 45.333 43.148 2.184 RESID 127 (D): H 8.829 8.829 8.168 0.661 RESID 128 (D): N 120.123 120.123 120.714 -0.591 RESID 128 (D): HA 4.360 4.360 4.536 -0.176 RESID 128 (D): C 174.820 174.820 174.546 0.274 RESID 128 (D): CA 54.949 54.949 56.050 -1.101 RESID 128 (D): CB 39.459 39.459 41.320 -1.861 RESID 128 (D): H 9.271 9.271 8.535 0.736 RESID 129 (Y): N 123.570 123.570 126.444 -2.874 RESID 129 (Y): HA 3.753 3.753 4.666 -0.913 RESID 129 (Y): C 175.320 175.320 173.927 1.393 RESID 129 (Y): CA 59.258 59.258 57.043 2.215 RESID 129 (Y): CB 36.106 36.106 40.039 -3.933 RESID 129 (Y): H 8.498 8.498 8.412 0.086 RESID 130 (N): N 128.701 128.701 126.356 2.345 RESID 130 (N): HA 4.491 4.491 4.565 -0.074 RESID 130 (N): C 174.820 174.820 175.270 -0.450 RESID 130 (N): CA 51.459 51.459 53.431 -1.972 RESID 130 (N): CB 38.788 38.788 39.312 -0.524 RESID 130 (N): H 8.019 8.019 8.134 -0.115 RESID 131 (E): N 123.511 123.511 124.526 -1.015 RESID 131 (E): HA 3.685 3.685 3.935 -0.250 RESID 131 (E): C 177.710 177.710 177.350 0.360 RESID 131 (E): CA 58.127 58.127 57.744 0.383 RESID 131 (E): CB 29.414 29.414 29.636 -0.222 RESID 131 (E): H 8.694 8.694 8.807 -0.113 RESID 132 (K): N 118.025 118.025 120.353 -2.328 RESID 132 (K): HA 4.129 4.129 4.246 -0.117 RESID 132 (K): C 178.440 178.440 178.137 0.303 RESID 132 (K): CA 58.172 58.172 58.350 -0.178 RESID 132 (K): CB 32.291 32.291 32.945 -0.654 RESID 132 (K): H 8.108 8.108 7.791 0.317 RESID 133 (T): N 106.535 106.535 109.465 -2.930 RESID 133 (T): HA 4.261 4.261 4.244 0.017 RESID 133 (T): C 176.430 176.430 175.894 0.536 RESID 133 (T): CA 61.154 61.154 62.823 -1.669 RESID 133 (T): CB 69.668 69.668 70.338 -0.670 RESID 133 (T): H 7.139 7.139 8.713 -1.574 RESID 134 (G): N 111.728 111.728 112.593 -0.865 RESID 134 (G): C 173.740 173.740 173.549 0.191 RESID 134 (G): CA 45.836 45.836 45.243 0.593 RESID 134 (G): H 8.343 8.343 7.735 0.608 RESID 135 (V): N 116.553 116.553 117.502 -0.949 RESID 135 (V): HA 4.249 4.249 4.097 0.152 RESID 135 (V): C 174.850 174.850 176.481 -1.631 RESID 135 (V): CA 60.267 60.267 59.914 0.353 RESID 135 (V): CB 35.118 35.118 34.613 0.505 RESID 135 (V): H 6.845 6.845 7.503 -0.658 RESID 136 (W): N 125.632 125.632 127.273 -1.641 RESID 136 (W): HA 4.437 4.437 4.786 -0.349 RESID 136 (W): C 175.910 175.910 175.765 0.145 RESID 136 (W): CA 57.060 57.060 56.447 0.613 RESID 136 (W): CB 29.174 29.174 27.297 1.877 RESID 136 (W): H 8.546 8.546 8.538 0.008 RESID 137 (E): N 123.199 123.199 120.558 2.641 RESID 137 (E): HA 4.255 4.255 4.113 0.142 RESID 137 (E): C 175.840 175.840 176.988 -1.148 RESID 137 (E): CA 58.699 58.699 57.720 0.979 RESID 137 (E): CB 30.366 30.366 29.677 0.689 RESID 137 (E): H 8.371 8.371 7.612 0.759 RESID 138 (K): N 118.299 118.299 115.468 2.831 RESID 138 (K): HA 4.910 4.910 4.083 0.827 RESID 138 (K): C 177.520 177.520 175.857 1.663 RESID 138 (K): CA 55.263 55.263 57.262 -1.999 RESID 138 (K): CB 35.856 35.856 30.237 5.619 RESID 138 (K): H 8.423 8.423 8.071 0.352 RESID 139 (R): N 123.393 123.393 120.285 3.108 RESID 139 (R): HA 5.260 5.260 4.595 0.665 RESID 139 (R): C 175.220 175.220 174.912 0.308 RESID 139 (R): CA 54.803 54.803 53.737 1.066 RESID 139 (R): CB 35.882 35.882 30.170 5.712 RESID 139 (R): H 8.655 8.655 7.852 0.803 RESID 140 (K): HA 4.929 4.929 4.514 0.415 RESID 140 (K): C 174.760 174.760 175.536 -0.776 RESID 140 (K): CA 55.507 55.507 55.516 -0.008 RESID 140 (K): CB 35.856 35.856 31.838 4.018 RESID 140 (K): H 8.420 8.420 8.078 0.342 RESID 141 (I): N 118.091 118.091 125.927 -7.836 RESID 141 (I): HA 5.385 5.385 4.581 0.804 RESID 141 (I): C 173.910 173.910 174.631 -0.721 RESID 141 (I): CA 58.544 58.544 60.630 -2.086 RESID 141 (I): CB 40.349 40.349 38.553 1.796 RESID 141 (I): H 8.837 8.837 8.587 0.250 RESID 142 (F): N 125.366 125.366 128.148 -2.782 RESID 142 (F): HA 4.901 4.901 5.015 -0.114 RESID 142 (F): C 174.680 174.680 175.138 -0.458 RESID 142 (F): CA 55.861 55.861 56.265 -0.404 RESID 142 (F): CB 39.423 39.423 39.748 -0.325 RESID 142 (F): H 9.389 9.389 9.290 0.099 RESID 143 (V): N 123.641 123.641 126.490 -2.849 RESID 143 (V): HA 4.904 4.904 4.406 0.498 RESID 143 (V): C 174.780 174.780 174.606 0.174 RESID 143 (V): CA 61.262 61.262 61.722 -0.460 RESID 143 (V): CB 33.464 33.464 31.483 1.981 RESID 143 (V): H 9.194 9.194 9.147 0.047 RESID 144 (A): N 131.115 131.115 131.203 -0.088 RESID 144 (A): HA 5.314 5.314 5.259 0.055 RESID 144 (A): C 175.610 175.610 176.692 -1.082 RESID 144 (A): CA 49.848 49.848 49.884 -0.036 RESID 144 (A): CB 22.243 22.243 20.380 1.863 RESID 144 (A): H 9.148 9.148 9.022 0.126 RESID 145 (T): N 118.525 118.525 120.243 -1.718 RESID 145 (T): HA 4.980 4.980 4.772 0.208 RESID 145 (T): C 174.760 174.760 174.424 0.336 RESID 145 (T): CA 62.232 62.232 60.840 1.392 RESID 145 (T): CB 70.337 70.337 70.313 0.024 RESID 145 (T): H 8.705 8.705 8.174 0.531 RESID 146 (E): N 128.082 128.082 127.532 0.550 RESID 146 (E): HA 4.148 4.148 3.586 0.562 RESID 146 (E): C 175.630 175.630 175.606 0.024 RESID 146 (E): CA 57.610 57.610 57.136 0.474 RESID 146 (E): CB 30.350 30.350 29.908 0.442 RESID 146 (E): H 9.217 9.217 8.349 0.868 RESID 147 (V): N 124.620 124.620 128.431 -3.811 RESID 147 (V): HA 4.252 4.252 4.246 0.006 RESID 147 (V): C 174.650 174.650 175.355 -0.705 RESID 147 (V): CA 61.006 61.006 61.004 0.002 RESID 147 (V): CB 33.785 33.785 33.082 0.703 RESID 147 (V): H 8.184 8.184 8.588 -0.404 N HA C CA CB H RESID 3 (A): 3.950 -0.118 -0.028 0.766 -0.244 0.539 RESID 4 (K): -1.569 -0.020 ----- 0.836 0.071 -0.137 RESID 5 (P): ----- 0.093 -0.528 -0.265 -0.004 ----- RESID 6 (Q): -2.925 -0.079 0.859 -0.265 -0.374 -0.048 RESID 7 (I): 2.203 -0.233 ----- 1.584 0.099 0.119 RESID 8 (P): ----- -0.450 0.932 3.185 -0.395 ----- RESID 9 (K): 0.839 -0.206 2.048 0.468 0.023 -0.079 RESID 10 (D): -1.593 -0.247 0.679 1.002 -2.240 -0.508 RESID 11 (K): 2.311 -0.513 -0.647 0.860 -0.931 -0.130 RESID 12 (S): -1.842 -0.398 0.334 0.650 1.323 0.188 RESID 13 (K): 1.214 0.040 -0.558 -0.046 0.877 0.208 RESID 14 (V): -6.059 -1.189 0.971 3.523 0.748 -0.756 RESID 15 (A): -2.332 0.181 -0.017 -1.221 2.275 0.860 RESID 16 (G): 1.936 ----- -1.365 0.427 ----- 0.293 RESID 17 (Y): -1.105 0.075 -0.123 0.277 1.684 -0.175 RESID 18 (I): -2.919 0.751 -1.031 -2.493 2.699 1.135 RESID 19 (E): -4.152 0.359 1.297 -0.493 0.250 0.059 RESID 20 (I): -5.021 0.035 ----- 0.202 -0.171 -0.305 RESID 21 (P): ----- 0.240 1.547 0.209 0.121 ----- RESID 22 (D): -1.977 -0.077 -0.584 0.193 -0.068 1.003 RESID 23 (A): -1.393 0.073 -0.366 -0.786 1.907 0.206 RESID 24 (D): 0.996 0.055 -0.568 0.249 0.095 0.241 RESID 25 (I): -1.878 0.130 1.830 0.196 0.077 -1.145 RESID 26 (K): 6.448 0.067 0.160 0.777 -0.192 0.833 RESID 27 (E): -1.095 0.553 ----- -0.772 3.311 0.671 RESID 28 (P): ----- 0.345 -0.760 -0.872 0.901 ----- RESID 29 (V): -4.336 -0.111 0.459 -0.787 -0.207 -0.204 RESID 30 (Y): 0.522 -0.918 ----- 2.965 -2.882 0.344 RESID 31 (P): ----- -0.574 -1.611 1.416 -0.244 ----- RESID 32 (G): -1.353 ----- 1.090 -0.219 ----- 0.576 RESID 33 (P): ----- -0.565 -0.420 -0.657 2.501 ----- RESID 34 (A): -2.152 0.059 -0.449 -1.067 0.053 -1.011 RESID 35 (T): -2.047 -0.068 ----- 0.757 -0.942 0.048 RESID 36 (P): ----- 0.102 -0.067 0.641 -0.204 ----- RESID 37 (E): -2.159 0.023 -0.097 0.321 0.184 -0.314 RESID 38 (Q): 3.833 0.537 0.639 -0.619 0.531 0.146 RESID 39 (L): 2.011 0.119 0.904 0.858 0.983 0.794 RESID 40 (N): -1.574 0.320 0.652 0.185 -0.921 0.172 RESID 41 (R): 2.386 -0.259 0.815 0.185 -1.710 -0.492 RESID 42 (G): 3.099 ----- -0.541 1.017 ----- 0.035 RESID 43 (V): -3.753 -0.636 0.067 1.181 -1.697 0.318 RESID 44 (S): -4.209 0.153 0.164 1.035 1.505 -0.115 RESID 45 (F): -0.165 0.062 -0.714 0.556 -1.732 -1.006 RESID 46 (A): -2.518 -0.710 2.895 3.721 -1.820 -1.127 RESID 47 (E): -3.798 0.110 0.416 -0.960 2.388 1.179 RESID 48 (E): 2.223 -0.759 0.815 2.123 -0.216 0.511 RESID 49 (N): -3.723 0.154 -0.309 -0.523 -1.867 0.254 RESID 50 (E): -6.545 -0.001 -1.469 -0.519 1.518 -1.926 RESID 51 (S): 1.324 0.012 0.121 -2.228 -0.073 1.606 RESID 52 (L): 1.760 -0.288 0.594 -0.170 -1.857 0.284 RESID 53 (D): 1.414 0.026 0.987 1.316 0.769 0.054 RESID 54 (D): 3.006 -0.313 0.791 1.747 -1.696 -0.228 RESID 55 (Q): 3.923 -0.403 0.157 2.812 -3.558 ----- RESID 56 (N): -1.987 -0.007 0.930 -1.105 -1.701 1.376 RESID 57 (I): 9.007 -0.135 0.164 1.494 -2.858 -0.436 RESID 58 (S): 1.022 0.556 1.115 0.003 -0.532 -0.482 RESID 59 (I): 1.791 -0.354 -1.564 1.337 1.884 0.006 RESID 60 (A): 0.014 0.307 -1.707 -0.262 1.441 -0.027 RESID 61 (G): -8.736 ----- -0.229 -0.567 ----- -1.298 RESID 62 (H): 0.362 -0.798 0.191 3.622 -0.606 0.950 RESID 63 (T): 7.874 0.590 -0.695 -5.153 -0.984 ----- RESID 64 (F): -1.884 0.391 0.928 -0.287 -0.358 0.507 RESID 65 (I): -1.266 0.122 1.082 0.751 0.253 0.583 RESID 66 (D): -3.595 0.199 0.822 -0.213 0.934 1.417 RESID 67 (R): -2.655 0.824 -2.051 -2.575 4.592 -0.118 RESID 68 (P): ----- -0.098 -0.761 -0.363 0.329 ----- RESID 69 (N): -0.227 0.291 0.233 -0.128 2.363 -0.396 RESID 70 (Y): 2.138 0.015 1.659 -0.279 -0.373 0.071 RESID 71 (Q): 11.341 -1.433 -0.912 6.733 -6.666 1.518 RESID 72 (F): 0.960 0.478 -0.392 -4.588 0.709 -0.214 RESID 73 (T): 4.638 0.072 0.539 3.484 1.113 0.804 RESID 74 (N): -1.086 0.185 0.246 0.009 1.002 1.882 RESID 75 (L): 0.515 -0.608 -1.009 0.580 -0.652 0.091 RESID 76 (K): -4.373 -0.010 -1.182 -0.357 0.036 -0.846 RESID 77 (A): 1.613 -0.114 1.038 0.438 0.518 0.339 RESID 78 (A): -0.204 -0.285 -1.719 0.309 -0.635 0.554 RESID 79 (K): 0.560 -0.111 0.011 -1.269 2.054 0.423 RESID 80 (K): 0.630 -1.020 1.182 1.674 -0.656 -0.199 RESID 81 (G): 8.657 ----- 1.406 0.679 ----- 1.060 RESID 82 (S): 2.150 -0.510 -0.598 5.223 -0.272 0.940 RESID 83 (M): -5.139 0.917 0.869 -1.536 -0.119 -0.320 RESID 84 (V): -6.613 0.419 -1.252 -0.593 3.305 -0.252 RESID 85 (Y): -3.979 0.132 -0.194 -0.583 0.393 -0.007 RESID 86 (F): -0.415 0.982 -0.736 -2.135 2.672 0.362 RESID 87 (K): 0.886 0.078 0.116 -0.158 0.778 0.457 RESID 88 (V): -4.377 0.161 0.026 -1.190 -0.138 -0.447 RESID 89 (G): -1.591 ----- 0.697 0.043 ----- 0.386 RESID 90 (N): 1.160 0.027 0.705 0.543 -0.982 0.615 RESID 91 (E): -0.224 0.076 0.473 -0.138 1.503 0.084 RESID 92 (T): -0.131 -0.369 0.599 1.335 -0.367 0.147 RESID 93 (R): 2.938 -0.186 -0.559 1.518 -0.428 0.904 RESID 94 (K): 0.226 0.063 -0.695 -0.420 2.049 -0.370 RESID 95 (Y): -4.201 -0.314 -1.492 -1.190 1.810 -0.348 RESID 96 (K): -3.176 0.286 0.667 0.245 0.780 0.753 RESID 97 (M): -1.859 -0.148 -0.700 3.116 2.758 0.112 RESID 98 (T): 6.306 0.181 -1.081 0.105 1.444 1.628 RESID 99 (S): -2.701 -0.043 ----- 0.209 -1.759 0.091 RESID 100 (I): 0.177 0.288 0.607 0.495 2.371 -0.421 RESID 101 (R): -3.159 -0.010 -0.679 0.973 0.638 0.362 RESID 102 (D): -1.097 0.490 0.326 0.795 0.547 -0.056 RESID 103 (V): -1.960 0.424 ----- -0.422 0.766 0.600 RESID 105 (P): ----- -0.288 ----- 1.113 -0.394 ----- RESID 106 (T): -10.641 -0.259 1.358 -1.328 -0.300 -1.552 RESID 107 (D): 7.725 0.389 1.590 0.904 -3.760 0.205 RESID 108 (V): 2.064 -0.401 0.803 -0.217 -1.268 -0.105 RESID 109 (E): ----- -0.021 -0.867 0.386 -1.399 0.434 RESID 110 (V): 2.296 -0.157 1.032 1.228 -0.191 -0.117 RESID 111 (L): -3.803 -0.269 1.808 0.625 -0.933 ----- RESID 112 (D): -4.069 -0.092 1.337 1.914 -1.380 -0.688 RESID 113 (E): 0.511 0.543 1.423 -1.410 2.310 0.284 RESID 114 (Q): 0.268 -0.129 -0.455 -1.326 -0.303 -0.032 RESID 115 (K): -1.886 -0.434 ----- 1.611 0.344 -0.313 RESID 116 (G): -0.919 ----- 0.448 1.131 ----- 0.220 RESID 117 (K): -0.999 0.021 -1.568 -1.155 0.519 -0.443 RESID 118 (D): -1.784 0.112 -0.659 -1.851 0.181 -0.419 RESID 119 (K): 1.305 -0.074 0.426 2.612 0.860 0.507 RESID 120 (Q): -7.240 1.061 -0.086 -0.940 4.475 0.671 RESID 121 (L): -5.609 0.637 0.252 -1.123 2.279 -0.226 RESID 122 (T): -3.920 0.060 -0.091 -0.391 0.804 -0.308 RESID 123 (L): -2.614 0.823 0.039 -2.148 -0.329 0.302 RESID 124 (I): -3.444 0.499 1.736 -1.009 4.635 -0.088 RESID 125 (T): -7.984 -0.031 0.021 -1.608 1.682 -0.361 RESID 126 (C): -7.077 -0.821 -2.124 -3.913 16.862 -0.943 RESID 127 (D): -2.908 0.608 -0.836 -1.878 2.184 0.661 RESID 128 (D): -0.591 -0.176 0.274 -1.101 -1.861 0.736 RESID 129 (Y): -2.874 -0.913 1.393 2.215 -3.933 0.086 RESID 130 (N): 2.345 -0.074 -0.450 -1.972 -0.524 -0.115 RESID 131 (E): -1.015 -0.250 0.360 0.383 -0.222 -0.113 RESID 132 (K): -2.328 -0.117 0.303 -0.178 -0.654 0.317 RESID 133 (T): -2.930 0.017 0.536 -1.669 -0.670 -1.574 RESID 134 (G): -0.865 ----- 0.191 0.593 ----- 0.608 RESID 135 (V): -0.949 0.152 -1.631 0.353 0.505 -0.658 RESID 136 (W): -1.641 -0.349 0.145 0.613 1.877 0.008 RESID 137 (E): 2.641 0.142 -1.148 0.979 0.689 0.759 RESID 138 (K): 2.831 0.827 1.663 -1.999 5.619 0.352 RESID 139 (R): 3.108 0.665 0.308 1.066 5.712 0.803 RESID 140 (K): ----- 0.415 -0.776 -0.008 4.018 0.342 RESID 141 (I): -7.836 0.804 -0.721 -2.086 1.796 0.250 RESID 142 (F): -2.782 -0.114 -0.458 -0.404 -0.325 0.099 RESID 143 (V): -2.849 0.498 0.174 -0.460 1.981 0.047 RESID 144 (A): -0.088 0.055 -1.082 -0.036 1.863 0.126 RESID 145 (T): -1.718 0.208 0.336 1.392 0.024 0.531 RESID 146 (E): 0.550 0.562 0.024 0.474 0.442 0.868 RESID 147 (V): -3.811 0.006 -0.705 0.002 0.703 -0.404 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 133 Average Difference: 0.767 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 153 Average Difference: 0.005 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 135 Average Difference: -0.085 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 145 Average Difference: -0.158 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 2.326 ppm Count: 137 Average Difference: -0.481 +/- 2.284 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 132 Average Difference: -0.125 +/- 0.647 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.771 -0.403 RESID 2 (Q): C 175.240 175.240 174.445 0.795 RESID 2 (Q): CA 55.688 55.688 56.013 -0.325 RESID 2 (Q): CB 29.642 29.642 29.621 0.021 RESID 3 (A): N 126.679 126.679 124.985 1.694 RESID 3 (A): HA 4.311 4.311 4.579 -0.268 RESID 3 (A): C 177.330 177.330 176.084 1.246 RESID 3 (A): CA 52.309 52.309 51.503 0.806 RESID 3 (A): CB 19.368 19.368 20.263 -0.895 RESID 3 (A): H 8.499 8.499 8.243 0.256 RESID 4 (K): N 122.322 122.322 122.120 0.202 RESID 4 (K): HA 4.563 4.563 4.519 0.044 RESID 4 (K): CA 54.090 54.090 54.706 -0.616 RESID 4 (K): CB 32.376 32.376 32.617 -0.241 RESID 4 (K): H 8.319 8.319 8.235 0.084 RESID 5 (P): HA 4.440 4.440 4.438 0.002 RESID 5 (P): C 175.750 175.750 176.080 -0.330 RESID 5 (P): CA 63.027 63.027 63.000 0.027 RESID 5 (P): CB 32.097 32.097 32.037 0.060 RESID 6 (Q): N 118.538 118.538 120.921 -2.383 RESID 6 (Q): HA 4.575 4.575 4.576 -0.001 RESID 6 (Q): C 175.530 175.530 173.827 1.703 RESID 6 (Q): CA 54.046 54.046 54.137 -0.091 RESID 6 (Q): CB 32.079 32.079 31.183 0.896 RESID 6 (Q): H 8.300 8.300 8.046 0.254 RESID 7 (I): N 125.023 125.023 121.300 3.723 RESID 7 (I): HA 4.251 4.251 4.410 -0.159 RESID 7 (I): CA 60.105 60.105 58.819 1.286 RESID 7 (I): CB 38.994 38.994 37.486 1.508 RESID 7 (I): H 8.583 8.583 8.324 0.259 RESID 8 (P): HA 4.259 4.259 4.756 -0.497 RESID 8 (P): C 176.970 176.970 175.944 1.026 RESID 8 (P): CA 64.933 64.933 62.123 2.810 RESID 8 (P): CB 32.197 32.197 32.791 -0.594 RESID 9 (K): N 119.660 119.660 117.094 2.566 RESID 9 (K): HA 4.270 4.270 4.398 -0.128 RESID 9 (K): C 177.250 177.250 175.728 1.522 RESID 9 (K): CA 56.435 56.435 56.395 0.041 RESID 9 (K): CB 32.530 32.530 32.731 -0.201 RESID 9 (K): H 8.225 8.225 8.320 -0.095 RESID 10 (D): N 118.815 118.815 120.679 -1.864 RESID 10 (D): HA 4.604 4.604 4.718 -0.114 RESID 10 (D): C 176.650 176.650 176.699 -0.049 RESID 10 (D): CA 53.190 53.190 53.968 -0.778 RESID 10 (D): CB 41.349 41.349 41.968 -0.619 RESID 10 (D): H 7.431 7.431 7.879 -0.448 RESID 11 (K): N 124.165 124.165 118.933 5.232 RESID 11 (K): HA 3.907 3.907 4.596 -0.689 RESID 11 (K): C 175.770 175.770 176.158 -0.388 RESID 11 (K): CA 58.103 58.103 56.860 1.243 RESID 11 (K): CB 31.758 31.758 32.947 -1.190 RESID 11 (K): H 8.493 8.493 8.639 -0.146 RESID 12 (S): N 111.394 111.394 110.388 1.006 RESID 12 (S): HA 4.303 4.303 4.628 -0.325 RESID 12 (S): C 174.080 174.080 173.956 0.124 RESID 12 (S): CA 58.527 58.527 57.407 1.120 RESID 12 (S): CB 64.762 64.762 63.847 0.915 RESID 12 (S): H 8.678 8.678 8.007 0.671 RESID 13 (K): N 124.407 124.407 123.005 1.402 RESID 13 (K): HA 4.517 4.517 4.524 -0.007 RESID 13 (K): C 174.050 174.050 174.959 -0.909 RESID 13 (K): CA 54.713 54.713 55.850 -1.137 RESID 13 (K): CB 33.820 33.820 33.776 0.044 RESID 13 (K): H 7.620 7.620 7.675 -0.055 RESID 14 (V): N 119.792 119.792 124.126 -4.334 RESID 14 (V): HA 2.900 2.900 4.093 -1.193 RESID 14 (V): C 176.720 176.720 175.376 1.344 RESID 14 (V): CA 63.991 63.991 61.160 2.831 RESID 14 (V): CB 32.697 32.697 32.552 0.145 RESID 14 (V): H 7.821 7.821 8.727 -0.906 RESID 15 (A): N 128.347 128.347 131.035 -2.688 RESID 15 (A): HA 4.401 4.401 4.549 -0.148 RESID 15 (A): C 176.960 176.960 176.588 0.372 RESID 15 (A): CA 52.340 52.340 53.328 -0.988 RESID 15 (A): CB 21.979 21.979 20.465 1.514 RESID 15 (A): H 9.307 9.307 8.545 0.762 RESID 16 (G): N 104.404 104.404 103.342 1.062 RESID 16 (G): C 170.170 170.170 171.599 -1.429 RESID 16 (G): CA 45.522 45.522 45.245 0.277 RESID 16 (G): H 7.405 7.405 7.426 -0.021 RESID 17 (Y): N 117.528 117.528 122.403 -4.875 RESID 17 (Y): HA 5.285 5.285 4.939 0.346 RESID 17 (Y): C 174.370 174.370 174.131 0.239 RESID 17 (Y): CA 57.439 57.439 57.486 -0.047 RESID 17 (Y): CB 42.924 42.924 41.719 1.205 RESID 17 (Y): H 8.917 8.917 9.087 -0.170 RESID 18 (I): N 123.131 123.131 128.120 -4.989 RESID 18 (I): HA 5.575 5.575 5.062 0.513 RESID 18 (I): C 172.860 172.860 174.142 -1.282 RESID 18 (I): CA 57.480 57.480 59.597 -2.117 RESID 18 (I): CB 42.581 42.581 40.058 2.523 RESID 18 (I): H 9.468 9.468 8.187 1.281 RESID 19 (E): N 126.401 126.401 129.964 -3.563 RESID 19 (E): HA 5.481 5.481 5.277 0.204 RESID 19 (E): C 175.910 175.910 175.238 0.672 RESID 19 (E): CA 54.340 54.340 54.917 -0.577 RESID 19 (E): CB 33.870 33.870 33.275 0.595 RESID 19 (E): H 9.336 9.336 9.468 -0.132 RESID 20 (I): N 121.571 121.571 124.220 -2.649 RESID 20 (I): HA 4.995 4.995 4.945 0.050 RESID 20 (I): CA 58.423 58.423 58.217 0.206 RESID 20 (I): CB 39.658 39.658 40.003 -0.345 RESID 20 (I): H 8.791 8.791 9.235 -0.444 RESID 21 (P): HA 4.597 4.597 4.284 0.313 RESID 21 (P): C 180.260 180.260 178.710 1.550 RESID 21 (P): CA 66.040 66.040 66.009 0.031 RESID 21 (P): CB 32.103 32.103 31.990 0.113 RESID 22 (D): N 118.233 118.233 119.903 -1.670 RESID 22 (D): HA 4.430 4.430 4.483 -0.053 RESID 22 (D): C 175.920 175.920 176.504 -0.584 RESID 22 (D): CA 56.904 56.904 56.803 0.100 RESID 22 (D): CB 40.129 40.129 40.212 -0.083 RESID 22 (D): H 9.847 9.847 8.785 1.062 RESID 23 (A): N 117.465 117.465 118.968 -1.503 RESID 23 (A): HA 4.514 4.514 4.367 0.147 RESID 23 (A): C 175.850 175.850 176.373 -0.523 RESID 23 (A): CA 50.045 50.045 50.792 -0.747 RESID 23 (A): CB 21.971 21.971 19.777 2.194 RESID 23 (A): H 7.499 7.499 7.353 0.146 RESID 24 (D): N 119.319 119.319 117.535 1.784 RESID 24 (D): HA 4.317 4.317 4.244 0.073 RESID 24 (D): C 174.610 174.610 175.354 -0.744 RESID 24 (D): CA 55.609 55.609 55.323 0.286 RESID 24 (D): CB 39.919 39.919 39.842 0.077 RESID 24 (D): H 8.103 8.103 7.802 0.301 RESID 25 (I): N 116.375 116.375 118.989 -2.614 RESID 25 (I): HA 4.414 4.414 4.054 0.360 RESID 25 (I): C 176.540 176.540 174.244 2.296 RESID 25 (I): CA 60.980 60.980 61.348 -0.368 RESID 25 (I): CB 40.753 40.753 39.495 1.258 RESID 25 (I): H 7.081 7.081 8.042 -0.961 RESID 26 (K): N 133.878 133.878 126.444 7.434 RESID 26 (K): HA 5.072 5.072 5.508 -0.436 RESID 26 (K): C 175.010 175.010 174.023 0.987 RESID 26 (K): CA 56.936 56.936 55.247 1.689 RESID 26 (K): CB 33.730 33.730 33.533 0.197 RESID 26 (K): H 9.440 9.440 8.298 1.142 RESID 27 (E): N 123.836 123.836 121.517 2.319 RESID 27 (E): HA 5.242 5.242 4.729 0.513 RESID 27 (E): CA 52.440 52.440 52.516 -0.076 RESID 27 (E): CB 34.397 34.397 31.434 2.963 RESID 27 (E): H 8.941 8.941 8.118 0.823 RESID 28 (P): HA 4.269 4.269 3.651 0.618 RESID 28 (P): C 174.590 174.590 175.967 -1.377 RESID 28 (P): CA 61.601 61.601 62.340 -0.739 RESID 28 (P): CB 32.693 32.693 31.624 1.069 RESID 29 (V): N 120.301 120.301 124.767 -4.466 RESID 29 (V): HA 4.224 4.224 4.176 0.048 RESID 29 (V): C 174.930 174.930 175.129 -0.199 RESID 29 (V): CA 60.019 60.019 61.556 -1.537 RESID 29 (V): CB 33.542 33.542 32.502 1.040 RESID 29 (V): H 8.235 8.235 8.688 -0.453 RESID 30 (Y): N 127.543 127.543 127.359 0.184 RESID 30 (Y): HA 4.657 4.657 5.663 -1.006 RESID 30 (Y): CA 57.678 57.678 55.986 1.692 RESID 30 (Y): CB 38.442 38.442 39.789 -1.347 RESID 30 (Y): H 9.292 9.292 8.792 0.500 RESID 31 (P): HA 4.501 4.501 5.077 -0.576 RESID 31 (P): C 174.470 174.470 176.144 -1.674 RESID 31 (P): CA 63.901 63.901 62.342 1.559 RESID 31 (P): CB 33.651 33.651 34.200 -0.548 RESID 32 (G): N 106.993 106.993 106.742 0.251 RESID 32 (G): C 172.720 172.720 171.938 0.782 RESID 32 (G): CA 44.575 44.575 44.354 0.221 RESID 32 (G): H 8.701 8.701 8.317 0.384 RESID 33 (P): HA 4.037 4.037 4.382 -0.345 RESID 33 (P): C 176.030 176.030 176.033 -0.003 RESID 33 (P): CA 61.581 61.581 62.470 -0.889 RESID 33 (P): CB 35.019 35.019 32.801 2.217 RESID 34 (A): N 123.690 123.690 123.863 -0.173 RESID 34 (A): HA 4.280 4.280 4.272 0.008 RESID 34 (A): C 176.520 176.520 177.195 -0.675 RESID 34 (A): CA 51.693 51.693 52.760 -1.067 RESID 34 (A): CB 17.899 17.899 19.223 -1.324 RESID 34 (A): H 7.422 7.422 8.386 -0.964 RESID 35 (T): N 113.816 113.816 117.782 -3.966 RESID 35 (T): HA 4.673 4.673 4.620 0.053 RESID 35 (T): CA 59.592 59.592 59.485 0.107 RESID 35 (T): CB 68.387 68.387 70.090 -1.703 RESID 35 (T): H 7.732 7.732 7.883 -0.151 RESID 36 (P): HA 4.219 4.219 4.529 -0.310 RESID 36 (P): C 178.690 178.690 176.651 2.039 RESID 36 (P): CA 66.303 66.303 64.130 2.173 RESID 36 (P): CB 31.644 31.644 31.511 0.133 RESID 37 (E): N 114.969 114.969 118.168 -3.199 RESID 37 (E): HA 3.994 3.994 4.166 -0.172 RESID 37 (E): C 178.900 178.900 177.611 1.289 RESID 37 (E): CA 59.839 59.839 58.316 1.523 RESID 37 (E): CB 29.269 29.269 29.750 -0.481 RESID 37 (E): H 8.375 8.375 8.034 0.341 RESID 38 (Q): N 122.421 122.421 117.620 4.801 RESID 38 (Q): HA 4.414 4.414 4.049 0.365 RESID 38 (Q): C 178.920 178.920 178.308 0.612 RESID 38 (Q): CA 57.879 57.879 57.615 0.264 RESID 38 (Q): CB 29.175 29.175 29.379 -0.204 RESID 38 (Q): H 7.766 7.766 7.632 0.134 RESID 39 (L): N 117.740 117.740 120.218 -2.478 RESID 39 (L): HA 4.669 4.669 4.529 0.140 RESID 39 (L): C 178.720 178.720 178.212 0.508 RESID 39 (L): CA 56.031 56.031 56.168 -0.137 RESID 39 (L): CB 41.341 41.341 40.066 1.275 RESID 39 (L): H 8.370 8.370 7.726 0.644 RESID 40 (N): N 115.479 115.479 116.882 -1.403 RESID 40 (N): HA 4.626 4.626 4.586 0.040 RESID 40 (N): C 177.680 177.680 176.452 1.228 RESID 40 (N): CA 54.958 54.958 55.036 -0.078 RESID 40 (N): CB 38.560 38.560 38.637 -0.077 RESID 40 (N): H 7.433 7.433 8.348 -0.915 RESID 41 (R): N 121.156 121.156 117.890 3.266 RESID 41 (R): HA 3.960 3.960 4.459 -0.499 RESID 41 (R): C 176.820 176.820 176.345 0.475 RESID 41 (R): CA 58.090 58.090 56.996 1.094 RESID 41 (R): CB 29.361 29.361 31.474 -2.113 RESID 41 (R): H 7.729 7.729 7.871 -0.142 RESID 42 (G): N 105.805 105.805 103.897 1.908 RESID 42 (G): C 171.230 171.230 172.090 -0.860 RESID 42 (G): CA 46.084 46.084 45.091 0.993 RESID 42 (G): H 7.796 7.796 7.690 0.106 RESID 43 (V): N 117.074 117.074 120.776 -3.702 RESID 43 (V): HA 3.742 3.742 4.361 -0.619 RESID 43 (V): C 175.310 175.310 174.901 0.409 RESID 43 (V): CA 63.294 63.294 62.848 0.446 RESID 43 (V): CB 29.968 29.968 32.833 -2.865 RESID 43 (V): H 8.417 8.417 8.016 0.401 RESID 44 (S): N 117.433 117.433 123.308 -5.875 RESID 44 (S): HA 5.469 5.469 5.293 0.176 RESID 44 (S): C 173.830 173.830 173.336 0.494 RESID 44 (S): CA 57.576 57.576 56.640 0.936 RESID 44 (S): CB 68.363 68.363 66.508 1.855 RESID 44 (S): H 8.076 8.076 9.120 -1.044 RESID 45 (F): N 120.559 120.559 119.370 1.189 RESID 45 (F): HA 4.844 4.844 4.865 -0.021 RESID 45 (F): C 175.380 175.380 176.232 -0.852 RESID 45 (F): CA 59.256 59.256 58.765 0.491 RESID 45 (F): CB 38.173 38.173 40.216 -2.043 RESID 45 (F): H 7.763 7.763 8.902 -1.139 RESID 46 (A): N 120.994 120.994 124.520 -3.526 RESID 46 (A): HA 3.851 3.851 4.428 -0.577 RESID 46 (A): C 179.960 179.960 177.345 2.615 RESID 46 (A): CA 55.518 55.518 53.303 2.215 RESID 46 (A): CB 18.536 18.536 19.862 -1.326 RESID 46 (A): H 7.802 7.802 9.108 -1.306 RESID 47 (E): N 115.261 115.261 117.750 -2.489 RESID 47 (E): HA 4.641 4.641 4.623 0.018 RESID 47 (E): C 176.610 176.610 177.495 -0.885 RESID 47 (E): CA 54.572 54.572 54.863 -0.291 RESID 47 (E): CB 33.717 33.717 31.533 2.184 RESID 47 (E): H 9.045 9.045 8.936 0.109 RESID 48 (E): N 122.843 122.843 125.194 -2.351 RESID 48 (E): HA 3.605 3.605 4.213 -0.608 RESID 48 (E): C 176.260 176.260 176.577 -0.317 RESID 48 (E): CA 58.659 58.659 58.430 0.229 RESID 48 (E): CB 30.345 30.345 29.786 0.559 RESID 48 (E): H 9.220 9.220 8.979 0.241 RESID 49 (N): N 114.278 114.278 116.996 -2.718 RESID 49 (N): HA 4.813 4.813 4.829 -0.016 RESID 49 (N): C 174.530 174.530 174.943 -0.413 RESID 49 (N): CA 52.322 52.322 53.236 -0.914 RESID 49 (N): CB 37.179 37.179 39.834 -2.655 RESID 49 (N): H 8.288 8.288 8.062 0.226 RESID 50 (E): N 120.295 120.295 120.188 0.107 RESID 50 (E): HA 4.248 4.248 4.428 -0.180 RESID 50 (E): C 173.650 173.650 174.916 -1.266 RESID 50 (E): CA 55.656 55.656 55.817 -0.161 RESID 50 (E): CB 29.497 29.497 30.586 -1.089 RESID 50 (E): H 6.604 6.604 7.456 -0.852 RESID 51 (S): N 120.204 120.204 113.283 6.921 RESID 51 (S): HA 4.711 4.711 4.605 0.106 RESID 51 (S): C 174.920 174.920 174.885 0.035 RESID 51 (S): CA 55.810 55.810 57.391 -1.581 RESID 51 (S): CB 65.607 65.607 65.077 0.530 RESID 51 (S): H 9.595 9.595 8.382 1.213 RESID 52 (L): N 123.411 123.411 120.617 2.794 RESID 52 (L): HA 4.295 4.295 4.502 -0.207 RESID 52 (L): C 177.180 177.180 176.532 0.648 RESID 52 (L): CA 55.921 55.921 56.664 -0.743 RESID 52 (L): CB 40.169 40.169 41.573 -1.404 RESID 52 (L): H 8.778 8.778 8.568 0.210 RESID 53 (D): N 118.958 118.958 113.420 5.538 RESID 53 (D): HA 4.867 4.867 4.651 0.216 RESID 53 (D): C 176.010 176.010 176.140 -0.130 RESID 53 (D): CA 54.281 54.281 53.236 1.046 RESID 53 (D): CB 41.950 41.950 40.658 1.292 RESID 53 (D): H 8.261 8.261 8.281 -0.020 RESID 54 (D): N 122.643 122.643 120.982 1.661 RESID 54 (D): HA 4.392 4.392 4.649 -0.257 RESID 54 (D): C 176.670 176.670 176.139 0.531 RESID 54 (D): CA 55.256 55.256 53.982 1.274 RESID 54 (D): CB 40.519 40.519 42.216 -1.697 RESID 54 (D): H 7.326 7.326 7.510 -0.184 RESID 55 (Q): N 119.949 119.949 117.453 2.496 RESID 55 (Q): HA 3.992 3.992 4.315 -0.323 RESID 55 (Q): C 175.280 175.280 176.338 -1.058 RESID 55 (Q): CA 59.550 59.550 57.708 1.842 RESID 55 (Q): CB 26.428 26.428 29.807 -3.379 RESID 56 (N): N 115.264 115.264 118.080 -2.816 RESID 56 (N): HA 5.094 5.094 5.334 -0.240 RESID 56 (N): C 175.060 175.060 174.806 0.254 RESID 56 (N): CA 51.118 51.118 52.173 -1.055 RESID 56 (N): CB 38.460 38.460 39.287 -0.827 RESID 56 (N): H 9.272 9.272 7.954 1.318 RESID 57 (I): N 132.871 132.871 124.557 8.314 RESID 57 (I): HA 4.276 4.276 4.405 -0.129 RESID 57 (I): C 174.360 174.360 175.256 -0.896 RESID 57 (I): CA 61.017 61.017 59.227 1.790 RESID 57 (I): CB 38.941 38.941 37.017 1.923 RESID 57 (I): H 8.140 8.140 7.923 0.217 RESID 58 (S): N 123.550 123.550 123.719 -0.169 RESID 58 (S): HA 5.809 5.809 4.740 1.069 RESID 58 (S): C 174.820 174.820 173.342 1.478 RESID 58 (S): CA 57.523 57.523 57.750 -0.227 RESID 58 (S): CB 64.172 64.172 62.672 1.500 RESID 58 (S): H 8.370 8.370 9.710 -1.340 RESID 59 (I): N 127.136 127.136 124.683 2.453 RESID 59 (I): HA 4.257 4.257 4.514 -0.257 RESID 59 (I): C 172.420 172.420 174.343 -1.923 RESID 59 (I): CA 61.282 61.282 59.981 1.301 RESID 59 (I): CB 42.311 42.311 38.613 3.698 RESID 59 (I): H 9.283 9.283 8.583 0.700 RESID 60 (A): N 129.776 129.776 130.672 -0.896 RESID 60 (A): HA 5.626 5.626 5.404 0.222 RESID 60 (A): C 174.470 174.470 176.333 -1.863 RESID 60 (A): CA 49.721 49.721 50.071 -0.350 RESID 60 (A): CB 22.858 22.858 21.371 1.487 RESID 60 (A): H 9.194 9.194 8.887 0.307 RESID 61 (G): N 102.548 102.548 110.646 -8.098 RESID 61 (G): C 171.770 171.770 172.406 -0.636 RESID 61 (G): CA 44.378 44.378 44.157 0.221 RESID 61 (G): H 7.993 7.993 8.669 -0.676 RESID 62 (H): N 119.886 119.886 117.672 2.214 RESID 62 (H): HA 4.648 4.648 4.560 0.088 RESID 62 (H): C 175.030 175.030 174.792 0.238 RESID 62 (H): CA 56.512 56.512 56.265 0.247 RESID 62 (H): CB 32.223 32.223 28.674 3.549 RESID 62 (H): H 9.169 9.169 9.035 0.134 RESID 63 (T): N 125.520 125.520 118.460 7.060 RESID 63 (T): HA 4.789 4.789 4.366 0.423 RESID 63 (T): C 172.790 172.790 173.560 -0.770 RESID 63 (T): CA 58.820 58.820 61.752 -2.932 RESID 63 (T): CB 68.221 68.221 70.885 -2.663 RESID 64 (F): N 125.400 125.400 120.625 4.775 RESID 64 (F): HA 5.107 5.107 4.738 0.369 RESID 64 (F): C 175.960 175.960 173.361 2.599 RESID 64 (F): CA 55.653 55.653 58.384 -2.731 RESID 64 (F): CB 42.154 42.154 39.559 2.595 RESID 64 (F): H 8.787 8.787 8.258 0.529 RESID 65 (I): N 121.692 121.692 126.017 -4.325 RESID 65 (I): HA 3.997 3.997 4.224 -0.227 RESID 65 (I): C 176.130 176.130 174.956 1.174 RESID 65 (I): CA 63.293 63.293 60.644 2.650 RESID 65 (I): CB 38.464 38.464 40.508 -2.043 RESID 65 (I): H 8.731 8.731 7.699 1.032 RESID 66 (D): N 117.254 117.254 128.138 -10.884 RESID 66 (D): HA 4.610 4.610 4.178 0.432 RESID 66 (D): C 175.730 175.730 175.575 0.155 RESID 66 (D): CA 54.001 54.001 56.236 -2.235 RESID 66 (D): CB 40.467 40.467 40.340 0.127 RESID 66 (D): H 8.432 8.432 8.675 -0.243 RESID 67 (R): N 119.705 119.705 120.376 -0.671 RESID 67 (R): HA 4.862 4.862 4.737 0.125 RESID 67 (R): C 172.710 172.710 174.905 -2.195 RESID 67 (R): CA 53.460 53.460 52.731 0.729 RESID 67 (R): CB 32.134 32.134 29.814 2.320 RESID 67 (R): H 7.789 7.789 8.167 -0.378 RESID 68 (P): HA 4.332 4.332 4.357 -0.025 RESID 68 (P): C 176.880 176.880 176.799 0.081 RESID 68 (P): CA 64.468 64.468 64.445 0.023 RESID 68 (P): CB 32.411 32.411 32.085 0.326 RESID 69 (N): N 113.699 113.699 116.484 -2.785 RESID 69 (N): HA 4.872 4.872 4.698 0.174 RESID 69 (N): C 174.510 174.510 173.988 0.522 RESID 69 (N): CA 53.187 53.187 54.100 -0.913 RESID 69 (N): CB 38.728 38.728 36.932 1.796 RESID 69 (N): H 8.485 8.485 8.537 -0.052 RESID 70 (Y): N 120.850 120.850 120.435 0.415 RESID 70 (Y): HA 4.673 4.673 4.609 0.064 RESID 70 (Y): C 175.380 175.380 174.340 1.040 RESID 70 (Y): CA 57.518 57.518 59.213 -1.695 RESID 70 (Y): CB 40.697 40.697 41.206 -0.509 RESID 70 (Y): H 7.906 7.906 8.371 -0.465 RESID 71 (Q): N 127.817 127.817 118.325 9.492 RESID 71 (Q): HA 3.020 3.020 4.418 -1.398 RESID 71 (Q): C 175.450 175.450 177.428 -1.978 RESID 71 (Q): CA 59.286 59.286 55.093 4.193 RESID 71 (Q): CB 25.185 25.185 29.685 -4.500 RESID 71 (Q): H 9.200 9.200 7.458 1.742 RESID 72 (F): N 121.430 121.430 118.191 3.239 RESID 72 (F): HA 5.064 5.064 4.459 0.605 RESID 72 (F): C 176.550 176.550 177.530 -0.980 RESID 72 (F): CA 52.341 52.341 58.486 -6.146 RESID 72 (F): CB 37.731 37.731 37.251 0.480 RESID 72 (F): H 8.378 8.378 8.306 0.072 RESID 73 (T): N 121.742 121.742 117.313 4.429 RESID 73 (T): HA 4.176 4.176 3.813 0.363 RESID 73 (T): C 175.710 175.710 175.173 0.537 RESID 73 (T): CA 68.104 68.104 65.797 2.307 RESID 73 (T): CB 69.543 69.543 68.532 1.011 RESID 73 (T): H 8.853 8.853 8.183 0.670 RESID 74 (N): N 117.260 117.260 119.193 -1.933 RESID 74 (N): HA 5.081 5.081 4.778 0.303 RESID 74 (N): C 176.690 176.690 175.843 0.847 RESID 74 (N): CA 52.326 52.326 52.344 -0.018 RESID 74 (N): CB 39.614 39.614 38.663 0.951 RESID 74 (N): H 9.807 9.807 7.627 2.180 RESID 75 (L): N 122.386 122.386 121.864 0.522 RESID 75 (L): HA 3.455 3.455 4.164 -0.709 RESID 75 (L): C 176.090 176.090 177.494 -1.404 RESID 75 (L): CA 57.548 57.548 56.117 1.431 RESID 75 (L): CB 41.058 41.058 41.803 -0.745 RESID 75 (L): H 7.781 7.781 7.374 0.407 RESID 76 (K): N 112.361 112.361 119.728 -7.367 RESID 76 (K): HA 4.299 4.299 4.053 0.246 RESID 76 (K): C 175.780 175.780 177.484 -1.704 RESID 76 (K): CA 57.627 57.627 58.669 -1.042 RESID 76 (K): CB 31.550 31.550 31.641 -0.091 RESID 76 (K): H 7.503 7.503 7.825 -0.322 RESID 77 (A): N 123.518 123.518 120.741 2.777 RESID 77 (A): HA 4.260 4.260 4.261 -0.001 RESID 77 (A): C 178.480 178.480 177.518 0.962 RESID 77 (A): CA 53.030 53.030 52.019 1.011 RESID 77 (A): CB 19.412 19.412 18.788 0.624 RESID 77 (A): H 7.872 7.872 7.589 0.283 RESID 78 (A): N 120.458 120.458 120.452 0.006 RESID 78 (A): HA 4.088 4.088 4.286 -0.198 RESID 78 (A): C 174.780 174.780 176.130 -1.350 RESID 78 (A): CA 51.953 51.953 51.666 0.287 RESID 78 (A): CB 19.194 19.194 20.775 -1.581 RESID 78 (A): H 8.077 8.077 7.404 0.673 RESID 79 (K): N 116.811 116.811 117.092 -0.281 RESID 79 (K): HA 4.577 4.577 4.633 -0.056 RESID 79 (K): C 176.560 176.560 176.348 0.212 RESID 79 (K): CA 54.039 54.039 55.180 -1.141 RESID 79 (K): CB 35.860 35.860 34.393 1.467 RESID 79 (K): H 8.397 8.397 8.430 -0.033 RESID 80 (K): N 120.563 120.563 118.386 2.177 RESID 80 (K): HA 3.604 3.604 4.452 -0.848 RESID 80 (K): C 177.710 177.710 176.743 0.967 RESID 80 (K): CA 59.783 59.783 57.401 2.382 RESID 80 (K): CB 31.520 31.520 32.095 -0.575 RESID 80 (K): H 8.574 8.574 8.567 0.007 RESID 81 (G): N 114.630 114.630 105.860 8.770 RESID 81 (G): C 174.530 174.530 173.642 0.888 RESID 81 (G): CA 45.080 45.080 44.538 0.542 RESID 81 (G): H 9.240 9.240 7.854 1.386 RESID 82 (S): N 119.022 119.022 117.406 1.616 RESID 82 (S): HA 4.285 4.285 4.725 -0.440 RESID 82 (S): C 173.990 173.990 173.725 0.265 RESID 82 (S): CA 61.863 61.863 57.549 4.314 RESID 82 (S): CB 63.409 63.409 64.051 -0.642 RESID 82 (S): H 8.610 8.610 7.631 0.979 RESID 83 (M): N 122.063 122.063 127.264 -5.201 RESID 83 (M): HA 5.123 5.123 4.304 0.819 RESID 83 (M): C 176.200 176.200 175.133 1.067 RESID 83 (M): CA 53.772 53.772 54.999 -1.227 RESID 83 (M): CB 32.105 32.105 32.234 -0.129 RESID 83 (M): H 8.486 8.486 8.656 -0.170 RESID 84 (V): N 121.268 121.268 127.924 -6.656 RESID 84 (V): HA 4.438 4.438 3.987 0.451 RESID 84 (V): C 173.730 173.730 175.270 -1.540 RESID 84 (V): CA 60.769 60.769 61.924 -1.155 RESID 84 (V): CB 35.552 35.552 31.911 3.641 RESID 84 (V): H 8.784 8.784 9.088 -0.304 RESID 85 (Y): N 123.674 123.674 128.154 -4.480 RESID 85 (Y): HA 5.688 5.688 5.203 0.485 RESID 85 (Y): C 174.790 174.790 174.786 0.004 RESID 85 (Y): CA 55.812 55.812 56.796 -0.984 RESID 85 (Y): CB 40.740 40.740 40.301 0.439 RESID 85 (Y): H 9.296 9.296 9.321 -0.025 RESID 86 (F): N 125.339 125.339 126.058 -0.719 RESID 86 (F): HA 5.997 5.997 5.192 0.805 RESID 86 (F): C 173.530 173.530 173.967 -0.437 RESID 86 (F): CA 53.702 53.702 55.684 -1.982 RESID 86 (F): CB 42.873 42.873 41.240 1.633 RESID 86 (F): H 9.665 9.665 9.489 0.176 RESID 87 (K): N 130.196 130.196 128.585 1.611 RESID 87 (K): HA 5.163 5.163 5.333 -0.170 RESID 87 (K): C 175.040 175.040 175.355 -0.315 RESID 87 (K): CA 55.362 55.362 54.910 0.452 RESID 87 (K): CB 34.381 34.381 34.174 0.207 RESID 87 (K): H 9.434 9.434 8.961 0.473 RESID 88 (V): N 121.182 121.182 119.743 1.439 RESID 88 (V): HA 4.374 4.374 4.527 -0.153 RESID 88 (V): C 175.770 175.770 176.082 -0.312 RESID 88 (V): CA 59.360 59.360 59.854 -0.494 RESID 88 (V): CB 33.952 33.952 32.303 1.649 RESID 88 (V): H 8.072 8.072 8.563 -0.491 RESID 89 (G): N 115.699 115.699 117.224 -1.525 RESID 89 (G): C 175.140 175.140 173.974 1.166 RESID 89 (G): CA 47.237 47.237 46.968 0.269 RESID 89 (G): H 9.071 9.071 8.692 0.379 RESID 90 (N): N 124.843 124.843 124.057 0.786 RESID 90 (N): HA 4.790 4.790 4.743 0.047 RESID 90 (N): C 174.960 174.960 175.068 -0.108 RESID 90 (N): CA 53.126 53.126 52.702 0.424 RESID 90 (N): CB 38.672 38.672 40.072 -1.399 RESID 90 (N): H 9.015 9.015 8.237 0.778 RESID 91 (E): N 121.207 121.207 121.998 -0.791 RESID 91 (E): HA 4.614 4.614 4.331 0.283 RESID 91 (E): C 175.740 175.740 175.143 0.597 RESID 91 (E): CA 55.763 55.763 57.228 -1.465 RESID 91 (E): CB 32.505 32.505 30.399 2.106 RESID 91 (E): H 8.459 8.459 7.834 0.625 RESID 92 (T): N 120.456 120.456 120.658 -0.202 RESID 92 (T): HA 4.662 4.662 5.210 -0.548 RESID 92 (T): C 174.150 174.150 174.225 -0.075 RESID 92 (T): CA 62.719 62.719 61.505 1.214 RESID 92 (T): CB 69.590 69.590 70.151 -0.561 RESID 92 (T): H 8.755 8.755 8.448 0.307 RESID 93 (R): N 129.018 129.018 127.240 1.778 RESID 93 (R): HA 4.512 4.512 4.608 -0.096 RESID 93 (R): C 174.530 174.530 175.256 -0.726 RESID 93 (R): CA 56.040 56.040 54.381 1.659 RESID 93 (R): CB 32.703 32.703 32.681 0.022 RESID 93 (R): H 9.333 9.333 8.859 0.474 RESID 94 (K): N 122.361 122.361 122.066 0.295 RESID 94 (K): HA 5.116 5.116 5.290 -0.174 RESID 94 (K): C 174.680 174.680 175.381 -0.701 RESID 94 (K): CA 55.194 55.194 55.251 -0.057 RESID 94 (K): CB 35.582 35.582 34.714 0.868 RESID 94 (K): H 8.415 8.415 8.322 0.093 RESID 95 (Y): N 119.716 119.716 121.794 -2.078 RESID 95 (Y): HA 5.068 5.068 5.345 -0.277 RESID 95 (Y): C 173.340 173.340 174.469 -1.129 RESID 95 (Y): CA 55.226 55.226 56.474 -1.248 RESID 95 (Y): CB 43.500 43.500 42.840 0.660 RESID 95 (Y): H 9.063 9.063 9.166 -0.103 RESID 96 (K): N 119.676 119.676 121.800 -2.124 RESID 96 (K): HA 5.110 5.110 5.096 0.014 RESID 96 (K): C 176.800 176.800 176.248 0.552 RESID 96 (K): CA 54.248 54.248 54.061 0.187 RESID 96 (K): CB 36.440 36.440 35.648 0.792 RESID 96 (K): H 8.997 8.997 8.602 0.395 RESID 97 (M): N 125.305 125.305 127.107 -1.802 RESID 97 (M): HA 4.566 4.566 5.030 -0.464 RESID 97 (M): C 176.090 176.090 176.423 -0.333 RESID 97 (M): CA 57.123 57.123 56.362 0.761 RESID 97 (M): CB 32.490 32.490 31.065 1.425 RESID 97 (M): H 9.234 9.234 8.624 0.610 RESID 98 (T): N 120.886 120.886 114.746 6.140 RESID 98 (T): HA 4.569 4.569 4.483 0.086 RESID 98 (T): C 173.850 173.850 175.292 -1.442 RESID 98 (T): CA 62.730 62.730 62.116 0.614 RESID 98 (T): CB 70.844 70.844 69.602 1.242 RESID 98 (T): H 10.168 10.168 8.453 1.715 RESID 99 (S): N 115.211 115.211 118.727 -3.516 RESID 99 (S): HA 4.632 4.632 4.821 -0.189 RESID 99 (S): CA 58.227 58.227 57.832 0.395 RESID 99 (S): CB 64.728 64.728 65.445 -0.717 RESID 99 (S): H 7.853 7.853 8.271 -0.418 RESID 100 (I): N 125.517 125.517 125.851 -0.334 RESID 100 (I): HA 4.702 4.702 4.558 0.144 RESID 100 (I): C 175.820 175.820 175.090 0.730 RESID 100 (I): CA 61.004 61.004 61.285 -0.281 RESID 100 (I): CB 41.608 41.608 39.312 2.296 RESID 100 (I): H 8.117 8.117 8.867 -0.750 RESID 101 (R): N 124.429 124.429 127.535 -3.106 RESID 101 (R): HA 4.708 4.708 4.683 0.025 RESID 101 (R): C 173.570 173.570 173.785 -0.215 RESID 101 (R): CA 54.861 54.861 55.060 -0.199 RESID 101 (R): CB 33.844 33.844 32.916 0.928 RESID 101 (R): H 8.805 8.805 8.382 0.423 RESID 102 (D): N 121.743 121.743 120.403 1.340 RESID 102 (D): HA 5.265 5.265 5.122 0.143 RESID 102 (D): C 175.910 175.910 175.799 0.111 RESID 102 (D): CA 54.192 54.192 53.281 0.911 RESID 102 (D): CB 42.057 42.057 42.785 -0.728 RESID 102 (D): H 8.393 8.393 8.429 -0.036 RESID 103 (V): N 123.458 123.458 116.732 6.726 RESID 103 (V): HA 4.753 4.753 4.409 0.344 RESID 103 (V): CA 60.180 60.180 59.916 0.265 RESID 103 (V): CB 34.781 34.781 34.135 0.646 RESID 103 (V): H 9.200 9.200 7.883 1.317 RESID 105 (P): HA 4.388 4.388 4.564 -0.176 RESID 105 (P): CA 63.347 63.347 62.973 0.374 RESID 105 (P): CB 32.699 32.699 31.776 0.923 RESID 106 (T): N 100.190 100.190 117.308 -17.118 RESID 106 (T): HA 4.258 4.258 4.224 0.034 RESID 106 (T): C 175.040 175.040 174.363 0.677 RESID 106 (T): CA 60.672 60.672 62.700 -2.028 RESID 106 (T): CB 68.779 68.779 69.463 -0.684 RESID 106 (T): H 6.681 6.681 8.628 -1.947 RESID 107 (D): N 126.302 126.302 117.856 8.446 RESID 107 (D): HA 4.960 4.960 4.651 0.309 RESID 107 (D): C 176.660 176.660 175.629 1.031 RESID 107 (D): CA 55.029 55.029 53.609 1.419 RESID 107 (D): CB 39.480 39.480 43.166 -3.686 RESID 107 (D): H 7.671 7.671 7.406 0.265 RESID 108 (V): N 116.378 116.378 114.277 2.101 RESID 108 (V): HA 3.949 3.949 4.262 -0.313 RESID 108 (V): C 177.490 177.490 176.197 1.293 RESID 108 (V): CA 63.284 63.284 62.826 0.458 RESID 108 (V): CB 31.781 31.781 32.524 -0.743 RESID 108 (V): H 8.066 8.066 8.238 -0.172 RESID 109 (E): HA 4.260 4.260 4.453 -0.193 RESID 109 (E): C 176.140 176.140 175.553 0.587 RESID 109 (E): CA 58.060 58.060 56.150 1.910 RESID 109 (E): CB 28.643 28.643 29.312 -0.669 RESID 109 (E): H 9.121 9.121 8.973 0.148 RESID 110 (V): N 116.420 116.420 117.683 -1.263 RESID 110 (V): HA 3.893 3.893 4.328 -0.435 RESID 110 (V): C 176.870 176.870 175.646 1.224 RESID 110 (V): CA 63.867 63.867 61.681 2.186 RESID 110 (V): CB 31.664 31.664 32.260 -0.596 RESID 110 (V): H 7.585 7.585 7.811 -0.226 RESID 111 (L): N 119.022 119.022 122.947 -3.925 RESID 111 (L): HA 4.206 4.206 4.385 -0.179 RESID 111 (L): C 178.110 178.110 176.182 1.928 RESID 111 (L): CA 54.651 54.651 54.603 0.048 RESID 111 (L): CB 41.509 41.509 39.111 2.397 RESID 112 (D): N 120.959 120.959 120.496 0.463 RESID 112 (D): HA 4.562 4.562 4.661 -0.099 RESID 112 (D): C 177.040 177.040 175.920 1.120 RESID 112 (D): CA 55.007 55.007 53.972 1.035 RESID 112 (D): CB 41.168 41.168 41.865 -0.697 RESID 112 (D): H 7.628 7.628 8.031 -0.403 RESID 113 (E): N 120.673 120.673 120.653 0.020 RESID 113 (E): HA 4.638 4.638 4.369 0.269 RESID 113 (E): C 177.250 177.250 175.727 1.523 RESID 113 (E): CA 55.922 55.922 55.664 0.258 RESID 113 (E): CB 31.638 31.638 27.520 4.118 RESID 113 (E): H 8.703 8.703 8.160 0.543 RESID 114 (Q): N 124.108 124.108 121.130 2.978 RESID 114 (Q): HA 4.357 4.357 4.575 -0.218 RESID 114 (Q): C 175.220 175.220 175.444 -0.224 RESID 114 (Q): CA 53.657 53.657 55.226 -1.569 RESID 114 (Q): CB 28.340 28.340 29.163 -0.823 RESID 114 (Q): H 8.516 8.516 7.833 0.683 RESID 115 (K): N 122.057 122.057 123.188 -1.131 RESID 115 (K): HA 4.021 4.021 4.348 -0.327 RESID 115 (K): CA 57.685 57.685 57.072 0.613 RESID 115 (K): CB 32.359 32.359 32.459 -0.099 RESID 115 (K): H 8.228 8.228 8.457 -0.229 RESID 116 (G): N 111.583 111.583 107.300 4.283 RESID 116 (G): C 174.220 174.220 173.898 0.322 RESID 116 (G): CA 45.392 45.392 44.555 0.837 RESID 116 (G): H 8.739 8.739 8.120 0.619 RESID 117 (K): N 119.104 119.104 119.378 -0.274 RESID 117 (K): HA 4.483 4.483 4.607 -0.124 RESID 117 (K): C 176.280 176.280 175.325 0.955 RESID 117 (K): CA 55.070 55.070 55.635 -0.565 RESID 117 (K): CB 33.843 33.843 33.484 0.359 RESID 117 (K): H 7.562 7.562 7.682 -0.120 RESID 118 (D): N 119.595 119.595 119.511 0.084 RESID 118 (D): HA 4.581 4.581 4.676 -0.095 RESID 118 (D): C 176.570 176.570 175.028 1.542 RESID 118 (D): CA 54.828 54.828 54.775 0.053 RESID 118 (D): CB 41.630 41.630 42.094 -0.464 RESID 118 (D): H 8.163 8.163 8.636 -0.473 RESID 119 (K): N 121.920 121.920 122.124 -0.204 RESID 119 (K): HA 4.652 4.652 4.528 0.124 RESID 119 (K): C 175.840 175.840 175.208 0.632 RESID 119 (K): CA 58.059 58.059 56.307 1.752 RESID 119 (K): CB 32.959 32.959 31.807 1.152 RESID 119 (K): H 8.935 8.935 8.304 0.631 RESID 120 (Q): N 116.152 116.152 122.059 -5.907 RESID 120 (Q): HA 5.746 5.746 4.994 0.752 RESID 120 (Q): C 174.440 174.440 174.021 0.419 RESID 120 (Q): CA 53.930 53.930 53.726 0.204 RESID 120 (Q): CB 34.366 34.366 32.470 1.896 RESID 120 (Q): H 9.537 9.537 8.605 0.932 RESID 121 (L): N 121.469 121.469 126.471 -5.002 RESID 121 (L): HA 5.266 5.266 4.133 1.133 RESID 121 (L): C 176.490 176.490 176.008 0.482 RESID 121 (L): CA 52.743 52.743 54.137 -1.394 RESID 121 (L): CB 45.256 45.256 41.951 3.305 RESID 121 (L): H 8.921 8.921 8.037 0.884 RESID 122 (T): N 120.027 120.027 121.067 -1.040 RESID 122 (T): HA 4.549 4.549 4.961 -0.412 RESID 122 (T): C 173.350 173.350 172.785 0.565 RESID 122 (T): CA 62.453 62.453 60.533 1.920 RESID 122 (T): CB 69.386 69.386 69.697 -0.311 RESID 122 (T): H 8.981 8.981 8.533 0.448 RESID 123 (L): N 127.519 127.519 130.635 -3.116 RESID 123 (L): HA 5.304 5.304 5.219 0.085 RESID 123 (L): C 175.880 175.880 176.123 -0.243 RESID 123 (L): CA 52.777 52.777 53.192 -0.415 RESID 123 (L): CB 41.165 41.165 42.507 -1.342 RESID 123 (L): H 9.465 9.465 8.919 0.546 RESID 124 (I): N 123.708 123.708 126.827 -3.119 RESID 124 (I): HA 4.986 4.986 4.259 0.727 RESID 124 (I): C 177.140 177.140 175.388 1.752 RESID 124 (I): CA 60.141 60.141 61.115 -0.974 RESID 124 (I): CB 42.304 42.304 38.123 4.181 RESID 124 (I): H 9.267 9.267 8.673 0.594 RESID 125 (T): N 116.782 116.782 119.772 -2.990 RESID 125 (T): HA 5.172 5.172 5.480 -0.308 RESID 125 (T): C 174.550 174.550 173.816 0.734 RESID 125 (T): CA 59.877 59.877 59.919 -0.042 RESID 125 (T): CB 70.597 70.597 71.337 -0.740 RESID 125 (T): H 8.831 8.831 8.809 0.022 RESID 126 (C): N 120.923 120.923 125.694 -4.771 RESID 126 (C): HA 4.542 4.542 4.582 -0.040 RESID 126 (C): C 172.560 172.560 174.883 -2.323 RESID 126 (C): CA 55.046 55.046 59.662 -4.616 RESID 126 (C): CB 41.712 41.712 26.878 14.834 RESID 126 (C): H 8.194 8.194 8.640 -0.446 RESID 127 (D): N 120.945 120.945 124.896 -3.951 RESID 127 (D): HA 5.332 5.332 4.870 0.462 RESID 127 (D): C 174.530 174.530 175.528 -0.998 RESID 127 (D): CA 52.913 52.913 56.309 -3.396 RESID 127 (D): CB 45.333 45.333 42.042 3.291 RESID 127 (D): H 8.829 8.829 8.459 0.370 RESID 128 (D): N 120.123 120.123 118.263 1.860 RESID 128 (D): HA 4.360 4.360 4.572 -0.212 RESID 128 (D): C 174.820 174.820 175.191 -0.371 RESID 128 (D): CA 54.949 54.949 53.932 1.017 RESID 128 (D): CB 39.459 39.459 41.289 -1.830 RESID 128 (D): H 9.271 9.271 8.041 1.230 RESID 129 (Y): N 123.570 123.570 126.515 -2.945 RESID 129 (Y): HA 3.753 3.753 4.536 -0.783 RESID 129 (Y): C 175.320 175.320 173.864 1.456 RESID 129 (Y): CA 59.258 59.258 57.127 2.131 RESID 129 (Y): CB 36.106 36.106 38.453 -2.347 RESID 129 (Y): H 8.498 8.498 8.607 -0.109 RESID 130 (N): N 128.701 128.701 125.258 3.443 RESID 130 (N): HA 4.491 4.491 4.656 -0.165 RESID 130 (N): C 174.820 174.820 175.354 -0.534 RESID 130 (N): CA 51.459 51.459 53.065 -1.606 RESID 130 (N): CB 38.788 38.788 38.834 -0.046 RESID 130 (N): H 8.019 8.019 8.081 -0.062 RESID 131 (E): N 123.511 123.511 126.030 -2.519 RESID 131 (E): HA 3.685 3.685 3.791 -0.106 RESID 131 (E): C 177.710 177.710 177.334 0.376 RESID 131 (E): CA 58.127 58.127 58.255 -0.128 RESID 131 (E): CB 29.414 29.414 29.361 0.053 RESID 131 (E): H 8.694 8.694 8.532 0.162 RESID 132 (K): N 118.025 118.025 119.433 -1.408 RESID 132 (K): HA 4.129 4.129 4.114 0.015 RESID 132 (K): C 178.440 178.440 177.637 0.803 RESID 132 (K): CA 58.172 58.172 58.352 -0.180 RESID 132 (K): CB 32.291 32.291 32.694 -0.403 RESID 132 (K): H 8.108 8.108 7.778 0.330 RESID 133 (T): N 106.535 106.535 110.579 -4.044 RESID 133 (T): HA 4.261 4.261 4.333 -0.072 RESID 133 (T): C 176.430 176.430 174.263 2.167 RESID 133 (T): CA 61.154 61.154 62.018 -0.864 RESID 133 (T): CB 69.668 69.668 71.291 -1.623 RESID 133 (T): H 7.139 7.139 8.638 -1.499 RESID 134 (G): N 111.728 111.728 112.705 -0.977 RESID 134 (G): C 173.740 173.740 173.342 0.398 RESID 134 (G): CA 45.836 45.836 44.917 0.919 RESID 134 (G): H 8.343 8.343 8.653 -0.310 RESID 135 (V): N 116.553 116.553 118.632 -2.079 RESID 135 (V): HA 4.249 4.249 3.680 0.569 RESID 135 (V): C 174.850 174.850 175.956 -1.106 RESID 135 (V): CA 60.267 60.267 60.788 -0.521 RESID 135 (V): CB 35.118 35.118 33.083 2.035 RESID 135 (V): H 6.845 6.845 7.504 -0.659 RESID 136 (W): N 125.632 125.632 121.653 3.979 RESID 136 (W): HA 4.437 4.437 4.730 -0.293 RESID 136 (W): C 175.910 175.910 176.868 -0.958 RESID 136 (W): CA 57.060 57.060 56.764 0.296 RESID 136 (W): CB 29.174 29.174 28.673 0.501 RESID 136 (W): H 8.546 8.546 8.473 0.073 RESID 137 (E): N 123.199 123.199 119.564 3.635 RESID 137 (E): HA 4.255 4.255 4.122 0.133 RESID 137 (E): C 175.840 175.840 177.099 -1.259 RESID 137 (E): CA 58.699 58.699 58.457 0.242 RESID 137 (E): CB 30.366 30.366 29.300 1.066 RESID 137 (E): H 8.371 8.371 8.384 -0.013 RESID 138 (K): N 118.299 118.299 119.935 -1.636 RESID 138 (K): HA 4.910 4.910 4.354 0.556 RESID 138 (K): C 177.520 177.520 176.496 1.024 RESID 138 (K): CA 55.263 55.263 55.929 -0.666 RESID 138 (K): CB 35.856 35.856 32.348 3.508 RESID 138 (K): H 8.423 8.423 7.981 0.442 RESID 139 (R): N 123.393 123.393 122.679 0.714 RESID 139 (R): HA 5.260 5.260 4.467 0.793 RESID 139 (R): C 175.220 175.220 175.035 0.185 RESID 139 (R): CA 54.803 54.803 54.857 -0.054 RESID 139 (R): CB 35.882 35.882 30.927 4.955 RESID 139 (R): H 8.655 8.655 8.534 0.121 RESID 140 (K): HA 4.929 4.929 4.410 0.518 RESID 140 (K): C 174.760 174.760 174.776 -0.016 RESID 140 (K): CA 55.507 55.507 55.428 0.079 RESID 140 (K): CB 35.856 35.856 32.172 3.684 RESID 140 (K): H 8.420 8.420 7.839 0.581 RESID 141 (I): N 118.091 118.091 126.563 -8.472 RESID 141 (I): HA 5.385 5.385 4.733 0.652 RESID 141 (I): C 173.910 173.910 174.517 -0.607 RESID 141 (I): CA 58.544 58.544 59.844 -1.300 RESID 141 (I): CB 40.349 40.349 40.055 0.294 RESID 141 (I): H 8.837 8.837 7.911 0.926 RESID 142 (F): N 125.366 125.366 128.552 -3.186 RESID 142 (F): HA 4.901 4.901 5.186 -0.285 RESID 142 (F): C 174.680 174.680 173.275 1.405 RESID 142 (F): CA 55.861 55.861 55.143 0.718 RESID 142 (F): CB 39.423 39.423 42.079 -2.656 RESID 142 (F): H 9.389 9.389 8.774 0.615 RESID 143 (V): N 123.641 123.641 128.218 -4.577 RESID 143 (V): HA 4.904 4.904 4.580 0.324 RESID 143 (V): C 174.780 174.780 173.835 0.945 RESID 143 (V): CA 61.262 61.262 59.948 1.314 RESID 143 (V): CB 33.464 33.464 33.703 -0.239 RESID 143 (V): H 9.194 9.194 9.005 0.189 RESID 144 (A): N 131.115 131.115 129.995 1.120 RESID 144 (A): HA 5.314 5.314 5.302 0.012 RESID 144 (A): C 175.610 175.610 175.728 -0.118 RESID 144 (A): CA 49.848 49.848 49.633 0.215 RESID 144 (A): CB 22.243 22.243 22.105 0.138 RESID 144 (A): H 9.148 9.148 8.332 0.816 RESID 145 (T): N 118.525 118.525 114.180 4.345 RESID 145 (T): HA 4.980 4.980 5.092 -0.112 RESID 145 (T): C 174.760 174.760 173.762 0.998 RESID 145 (T): CA 62.232 62.232 59.506 2.726 RESID 145 (T): CB 70.337 70.337 71.031 -0.694 RESID 145 (T): H 8.705 8.705 8.364 0.341 RESID 146 (E): N 128.082 128.082 128.084 -0.002 RESID 146 (E): HA 4.148 4.148 4.187 -0.039 RESID 146 (E): C 175.630 175.630 175.461 0.169 RESID 146 (E): CA 57.610 57.610 57.639 -0.029 RESID 146 (E): CB 30.350 30.350 30.177 0.173 RESID 146 (E): H 9.217 9.217 8.242 0.975 RESID 147 (V): N 124.620 124.620 127.878 -3.258 RESID 147 (V): HA 4.252 4.252 4.230 0.022 RESID 147 (V): C 174.650 174.650 174.542 0.108 RESID 147 (V): CA 61.006 61.006 61.277 -0.271 RESID 147 (V): CB 33.785 33.785 34.821 -1.036 RESID 147 (V): H 8.184 8.184 8.402 -0.218 N HA C CA CB H RESID 3 (A): 1.694 -0.268 1.246 0.806 -0.895 0.256 RESID 4 (K): 0.202 0.044 ----- -0.616 -0.241 0.084 RESID 5 (P): ----- 0.002 -0.330 0.027 0.060 ----- RESID 6 (Q): -2.383 -0.001 1.703 -0.091 0.896 0.254 RESID 7 (I): 3.723 -0.159 ----- 1.286 1.508 0.259 RESID 8 (P): ----- -0.497 1.026 2.810 -0.594 ----- RESID 9 (K): 2.566 -0.128 1.522 0.041 -0.201 -0.095 RESID 10 (D): -1.864 -0.114 -0.049 -0.778 -0.619 -0.448 RESID 11 (K): 5.232 -0.689 -0.388 1.243 -1.190 -0.146 RESID 12 (S): 1.006 -0.325 0.124 1.120 0.915 0.671 RESID 13 (K): 1.402 -0.007 -0.909 -1.137 0.044 -0.055 RESID 14 (V): -4.334 -1.193 1.344 2.831 0.145 -0.906 RESID 15 (A): -2.688 -0.148 0.372 -0.988 1.514 0.762 RESID 16 (G): 1.062 ----- -1.429 0.277 ----- -0.021 RESID 17 (Y): -4.875 0.346 0.239 -0.047 1.205 -0.170 RESID 18 (I): -4.989 0.513 -1.282 -2.117 2.523 1.281 RESID 19 (E): -3.563 0.204 0.672 -0.577 0.595 -0.132 RESID 20 (I): -2.649 0.050 ----- 0.206 -0.345 -0.444 RESID 21 (P): ----- 0.313 1.550 0.031 0.113 ----- RESID 22 (D): -1.670 -0.053 -0.584 0.100 -0.083 1.062 RESID 23 (A): -1.503 0.147 -0.523 -0.747 2.194 0.146 RESID 24 (D): 1.784 0.073 -0.744 0.286 0.077 0.301 RESID 25 (I): -2.614 0.360 2.296 -0.368 1.258 -0.961 RESID 26 (K): 7.434 -0.436 0.987 1.689 0.197 1.142 RESID 27 (E): 2.319 0.513 ----- -0.076 2.963 0.823 RESID 28 (P): ----- 0.618 -1.377 -0.739 1.069 ----- RESID 29 (V): -4.466 0.048 -0.199 -1.537 1.040 -0.453 RESID 30 (Y): 0.184 -1.006 ----- 1.692 -1.347 0.500 RESID 31 (P): ----- -0.576 -1.674 1.559 -0.548 ----- RESID 32 (G): 0.251 ----- 0.782 0.221 ----- 0.384 RESID 33 (P): ----- -0.345 -0.003 -0.889 2.217 ----- RESID 34 (A): -0.173 0.008 -0.675 -1.067 -1.324 -0.964 RESID 35 (T): -3.966 0.053 ----- 0.107 -1.703 -0.151 RESID 36 (P): ----- -0.310 2.039 2.173 0.133 ----- RESID 37 (E): -3.199 -0.172 1.289 1.523 -0.481 0.341 RESID 38 (Q): 4.801 0.365 0.612 0.264 -0.204 0.134 RESID 39 (L): -2.478 0.140 0.508 -0.137 1.275 0.644 RESID 40 (N): -1.403 0.040 1.228 -0.078 -0.077 -0.915 RESID 41 (R): 3.266 -0.499 0.475 1.094 -2.113 -0.142 RESID 42 (G): 1.908 ----- -0.860 0.993 ----- 0.106 RESID 43 (V): -3.702 -0.619 0.409 0.446 -2.865 0.401 RESID 44 (S): -5.875 0.176 0.494 0.936 1.855 -1.044 RESID 45 (F): 1.189 -0.021 -0.852 0.491 -2.043 -1.139 RESID 46 (A): -3.526 -0.577 2.615 2.215 -1.326 -1.306 RESID 47 (E): -2.489 0.018 -0.885 -0.291 2.184 0.109 RESID 48 (E): -2.351 -0.608 -0.317 0.229 0.559 0.241 RESID 49 (N): -2.718 -0.016 -0.413 -0.914 -2.655 0.226 RESID 50 (E): 0.107 -0.180 -1.266 -0.161 -1.089 -0.852 RESID 51 (S): 6.921 0.106 0.035 -1.581 0.530 1.213 RESID 52 (L): 2.794 -0.207 0.648 -0.743 -1.404 0.210 RESID 53 (D): 5.538 0.216 -0.130 1.046 1.292 -0.020 RESID 54 (D): 1.661 -0.257 0.531 1.274 -1.697 -0.184 RESID 55 (Q): 2.496 -0.323 -1.058 1.842 -3.379 ----- RESID 56 (N): -2.816 -0.240 0.254 -1.055 -0.827 1.318 RESID 57 (I): 8.314 -0.129 -0.896 1.790 1.923 0.217 RESID 58 (S): -0.169 1.069 1.478 -0.227 1.500 -1.340 RESID 59 (I): 2.453 -0.257 -1.923 1.301 3.698 0.700 RESID 60 (A): -0.896 0.222 -1.863 -0.350 1.487 0.307 RESID 61 (G): -8.098 ----- -0.636 0.221 ----- -0.676 RESID 62 (H): 2.214 0.088 0.238 0.247 3.549 0.134 RESID 63 (T): 7.060 0.423 -0.770 -2.932 -2.663 ----- RESID 64 (F): 4.775 0.369 2.599 -2.731 2.595 0.529 RESID 65 (I): -4.325 -0.227 1.174 2.650 -2.043 1.032 RESID 66 (D): -10.884 0.432 0.155 -2.235 0.127 -0.243 RESID 67 (R): -0.671 0.125 -2.195 0.729 2.320 -0.378 RESID 68 (P): ----- -0.025 0.081 0.023 0.326 ----- RESID 69 (N): -2.785 0.174 0.522 -0.913 1.796 -0.052 RESID 70 (Y): 0.415 0.064 1.040 -1.695 -0.509 -0.465 RESID 71 (Q): 9.492 -1.398 -1.978 4.193 -4.500 1.742 RESID 72 (F): 3.239 0.605 -0.980 -6.146 0.480 0.072 RESID 73 (T): 4.429 0.363 0.537 2.307 1.011 0.670 RESID 74 (N): -1.933 0.303 0.847 -0.018 0.951 2.180 RESID 75 (L): 0.522 -0.709 -1.404 1.431 -0.745 0.407 RESID 76 (K): -7.367 0.246 -1.704 -1.042 -0.091 -0.322 RESID 77 (A): 2.777 -0.001 0.962 1.011 0.624 0.283 RESID 78 (A): 0.006 -0.198 -1.350 0.287 -1.581 0.673 RESID 79 (K): -0.281 -0.056 0.212 -1.141 1.467 -0.033 RESID 80 (K): 2.177 -0.848 0.967 2.382 -0.575 0.007 RESID 81 (G): 8.770 ----- 0.888 0.542 ----- 1.386 RESID 82 (S): 1.616 -0.440 0.265 4.314 -0.642 0.979 RESID 83 (M): -5.201 0.819 1.067 -1.227 -0.129 -0.170 RESID 84 (V): -6.656 0.451 -1.540 -1.155 3.641 -0.304 RESID 85 (Y): -4.480 0.485 0.004 -0.984 0.439 -0.025 RESID 86 (F): -0.719 0.805 -0.437 -1.982 1.633 0.176 RESID 87 (K): 1.611 -0.170 -0.315 0.452 0.207 0.473 RESID 88 (V): 1.439 -0.153 -0.312 -0.494 1.649 -0.491 RESID 89 (G): -1.525 ----- 1.166 0.269 ----- 0.379 RESID 90 (N): 0.786 0.047 -0.108 0.424 -1.399 0.778 RESID 91 (E): -0.791 0.283 0.597 -1.465 2.106 0.625 RESID 92 (T): -0.202 -0.548 -0.075 1.214 -0.561 0.307 RESID 93 (R): 1.778 -0.096 -0.726 1.659 0.022 0.474 RESID 94 (K): 0.295 -0.174 -0.701 -0.057 0.868 0.093 RESID 95 (Y): -2.078 -0.277 -1.129 -1.248 0.660 -0.103 RESID 96 (K): -2.124 0.014 0.552 0.187 0.792 0.395 RESID 97 (M): -1.802 -0.464 -0.333 0.761 1.425 0.610 RESID 98 (T): 6.140 0.086 -1.442 0.614 1.242 1.715 RESID 99 (S): -3.516 -0.189 ----- 0.395 -0.717 -0.418 RESID 100 (I): -0.334 0.144 0.730 -0.281 2.296 -0.750 RESID 101 (R): -3.106 0.025 -0.215 -0.199 0.928 0.423 RESID 102 (D): 1.340 0.143 0.111 0.911 -0.728 -0.036 RESID 103 (V): 6.726 0.344 ----- 0.265 0.646 1.317 RESID 105 (P): ----- -0.176 ----- 0.374 0.923 ----- RESID 106 (T): -17.118 0.034 0.677 -2.028 -0.684 -1.947 RESID 107 (D): 8.446 0.309 1.031 1.419 -3.686 0.265 RESID 108 (V): 2.101 -0.313 1.293 0.458 -0.743 -0.172 RESID 109 (E): ----- -0.193 0.587 1.910 -0.669 0.148 RESID 110 (V): -1.263 -0.435 1.224 2.186 -0.596 -0.226 RESID 111 (L): -3.925 -0.179 1.928 0.048 2.397 ----- RESID 112 (D): 0.463 -0.099 1.120 1.035 -0.697 -0.403 RESID 113 (E): 0.020 0.269 1.523 0.258 4.118 0.543 RESID 114 (Q): 2.978 -0.218 -0.224 -1.569 -0.823 0.683 RESID 115 (K): -1.131 -0.327 ----- 0.613 -0.099 -0.229 RESID 116 (G): 4.283 ----- 0.322 0.837 ----- 0.619 RESID 117 (K): -0.274 -0.124 0.955 -0.565 0.359 -0.120 RESID 118 (D): 0.084 -0.095 1.542 0.053 -0.464 -0.473 RESID 119 (K): -0.204 0.124 0.632 1.752 1.152 0.631 RESID 120 (Q): -5.907 0.752 0.419 0.204 1.896 0.932 RESID 121 (L): -5.002 1.133 0.482 -1.394 3.305 0.884 RESID 122 (T): -1.040 -0.412 0.565 1.920 -0.311 0.448 RESID 123 (L): -3.116 0.085 -0.243 -0.415 -1.342 0.546 RESID 124 (I): -3.119 0.727 1.752 -0.974 4.181 0.594 RESID 125 (T): -2.990 -0.308 0.734 -0.042 -0.740 0.022 RESID 126 (C): -4.771 -0.040 -2.323 -4.616 14.834 -0.446 RESID 127 (D): -3.951 0.462 -0.998 -3.396 3.291 0.370 RESID 128 (D): 1.860 -0.212 -0.371 1.017 -1.830 1.230 RESID 129 (Y): -2.945 -0.783 1.456 2.131 -2.347 -0.109 RESID 130 (N): 3.443 -0.165 -0.534 -1.606 -0.046 -0.062 RESID 131 (E): -2.519 -0.106 0.376 -0.128 0.053 0.162 RESID 132 (K): -1.408 0.015 0.803 -0.180 -0.403 0.330 RESID 133 (T): -4.044 -0.072 2.167 -0.864 -1.623 -1.499 RESID 134 (G): -0.977 ----- 0.398 0.919 ----- -0.310 RESID 135 (V): -2.079 0.569 -1.106 -0.521 2.035 -0.659 RESID 136 (W): 3.979 -0.293 -0.958 0.296 0.501 0.073 RESID 137 (E): 3.635 0.133 -1.259 0.242 1.066 -0.013 RESID 138 (K): -1.636 0.556 1.024 -0.666 3.508 0.442 RESID 139 (R): 0.714 0.793 0.185 -0.054 4.955 0.121 RESID 140 (K): ----- 0.518 -0.016 0.079 3.684 0.581 RESID 141 (I): -8.472 0.652 -0.607 -1.300 0.294 0.926 RESID 142 (F): -3.186 -0.285 1.405 0.718 -2.656 0.615 RESID 143 (V): -4.577 0.324 0.945 1.314 -0.239 0.189 RESID 144 (A): 1.120 0.012 -0.118 0.215 0.138 0.816 RESID 145 (T): 4.345 -0.112 0.998 2.726 -0.694 0.341 RESID 146 (E): -0.002 -0.039 0.169 -0.029 0.173 0.975 RESID 147 (V): -3.258 0.022 0.108 -0.271 -1.036 -0.218 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 133 Average Difference: 0.419 +/- 3.995 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 153 Average Difference: 0.025 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 135 Average Difference: -0.156 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 145 Average Difference: -0.124 +/- 1.442 ppm DATA CS_STAT_INFO CB RMS: 2.119 ppm Count: 137 Average Difference: -0.407 +/- 2.087 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 132 Average Difference: -0.168 +/- 0.663 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.506 -0.138 RESID 2 (Q): C 175.240 175.240 175.903 -0.663 RESID 2 (Q): CA 55.688 55.688 55.654 0.034 RESID 2 (Q): CB 29.642 29.642 29.202 0.440 RESID 3 (A): N 126.679 126.679 128.128 -1.449 RESID 3 (A): HA 4.311 4.311 4.455 -0.144 RESID 3 (A): C 177.330 177.330 176.136 1.194 RESID 3 (A): CA 52.309 52.309 51.836 0.473 RESID 3 (A): CB 19.368 19.368 18.775 0.593 RESID 3 (A): H 8.499 8.499 8.736 -0.237 RESID 4 (K): N 122.322 122.322 124.764 -2.442 RESID 4 (K): HA 4.563 4.563 4.612 -0.049 RESID 4 (K): CA 54.090 54.090 53.426 0.664 RESID 4 (K): CB 32.376 32.376 33.081 -0.705 RESID 4 (K): H 8.319 8.319 7.902 0.417 RESID 5 (P): HA 4.440 4.440 4.284 0.156 RESID 5 (P): C 175.750 175.750 176.267 -0.517 RESID 5 (P): CA 63.027 63.027 63.121 -0.094 RESID 5 (P): CB 32.097 32.097 31.799 0.298 RESID 6 (Q): N 118.538 118.538 120.703 -2.165 RESID 6 (Q): HA 4.575 4.575 4.597 -0.022 RESID 6 (Q): C 175.530 175.530 174.221 1.309 RESID 6 (Q): CA 54.046 54.046 53.925 0.121 RESID 6 (Q): CB 32.079 32.079 31.584 0.494 RESID 6 (Q): H 8.300 8.300 8.144 0.156 RESID 7 (I): N 125.023 125.023 122.011 3.012 RESID 7 (I): HA 4.251 4.251 4.522 -0.271 RESID 7 (I): CA 60.105 60.105 58.714 1.391 RESID 7 (I): CB 38.994 38.994 38.413 0.581 RESID 7 (I): H 8.583 8.583 8.541 0.042 RESID 8 (P): HA 4.259 4.259 4.503 -0.244 RESID 8 (P): C 176.970 176.970 175.717 1.253 RESID 8 (P): CA 64.933 64.933 62.901 2.032 RESID 8 (P): CB 32.197 32.197 32.176 0.021 RESID 9 (K): N 119.660 119.660 114.437 5.223 RESID 9 (K): HA 4.270 4.270 4.049 0.221 RESID 9 (K): C 177.250 177.250 174.877 2.373 RESID 9 (K): CA 56.435 56.435 57.385 -0.950 RESID 9 (K): CB 32.530 32.530 30.421 2.109 RESID 9 (K): H 8.225 8.225 8.046 0.179 RESID 10 (D): N 118.815 118.815 119.196 -0.381 RESID 10 (D): HA 4.604 4.604 4.718 -0.114 RESID 10 (D): C 176.650 176.650 176.113 0.537 RESID 10 (D): CA 53.190 53.190 52.973 0.217 RESID 10 (D): CB 41.349 41.349 43.142 -1.793 RESID 10 (D): H 7.431 7.431 8.216 -0.785 RESID 11 (K): N 124.165 124.165 117.211 6.954 RESID 11 (K): HA 3.907 3.907 4.358 -0.451 RESID 11 (K): C 175.770 175.770 175.990 -0.220 RESID 11 (K): CA 58.103 58.103 56.676 1.427 RESID 11 (K): CB 31.758 31.758 32.593 -0.834 RESID 11 (K): H 8.493 8.493 8.382 0.111 RESID 12 (S): N 111.394 111.394 114.621 -3.227 RESID 12 (S): HA 4.303 4.303 4.483 -0.180 RESID 12 (S): C 174.080 174.080 174.495 -0.415 RESID 12 (S): CA 58.527 58.527 58.407 0.120 RESID 12 (S): CB 64.762 64.762 63.770 0.992 RESID 12 (S): H 8.678 8.678 9.016 -0.338 RESID 13 (K): N 124.407 124.407 122.064 2.343 RESID 13 (K): HA 4.517 4.517 4.467 0.050 RESID 13 (K): C 174.050 174.050 175.086 -1.036 RESID 13 (K): CA 54.713 54.713 55.087 -0.374 RESID 13 (K): CB 33.820 33.820 33.690 0.130 RESID 13 (K): H 7.620 7.620 7.653 -0.033 RESID 14 (V): N 119.792 119.792 122.538 -2.746 RESID 14 (V): HA 2.900 2.900 4.032 -1.132 RESID 14 (V): C 176.720 176.720 175.285 1.435 RESID 14 (V): CA 63.991 63.991 60.783 3.208 RESID 14 (V): CB 32.697 32.697 33.044 -0.347 RESID 14 (V): H 7.821 7.821 8.559 -0.738 RESID 15 (A): N 128.347 128.347 129.347 -1.000 RESID 15 (A): HA 4.401 4.401 4.757 -0.356 RESID 15 (A): C 176.960 176.960 176.090 0.870 RESID 15 (A): CA 52.340 52.340 52.301 0.039 RESID 15 (A): CB 21.979 21.979 21.531 0.448 RESID 15 (A): H 9.307 9.307 8.415 0.892 RESID 16 (G): N 104.404 104.404 103.410 0.994 RESID 16 (G): C 170.170 170.170 171.504 -1.334 RESID 16 (G): CA 45.522 45.522 45.308 0.214 RESID 16 (G): H 7.405 7.405 7.198 0.207 RESID 17 (Y): N 117.528 117.528 119.306 -1.778 RESID 17 (Y): HA 5.285 5.285 4.895 0.390 RESID 17 (Y): C 174.370 174.370 174.407 -0.037 RESID 17 (Y): CA 57.439 57.439 57.612 -0.173 RESID 17 (Y): CB 42.924 42.924 41.749 1.175 RESID 17 (Y): H 8.917 8.917 8.593 0.324 RESID 18 (I): N 123.131 123.131 126.309 -3.178 RESID 18 (I): HA 5.575 5.575 5.170 0.405 RESID 18 (I): C 172.860 172.860 174.152 -1.292 RESID 18 (I): CA 57.480 57.480 59.298 -1.818 RESID 18 (I): CB 42.581 42.581 40.249 2.332 RESID 18 (I): H 9.468 9.468 8.580 0.888 RESID 19 (E): N 126.401 126.401 129.840 -3.439 RESID 19 (E): HA 5.481 5.481 5.155 0.326 RESID 19 (E): C 175.910 175.910 175.523 0.387 RESID 19 (E): CA 54.340 54.340 54.960 -0.620 RESID 19 (E): CB 33.870 33.870 31.885 1.985 RESID 19 (E): H 9.336 9.336 9.319 0.017 RESID 20 (I): N 121.571 121.571 125.969 -4.398 RESID 20 (I): HA 4.995 4.995 4.997 -0.002 RESID 20 (I): CA 58.423 58.423 58.222 0.201 RESID 20 (I): CB 39.658 39.658 39.180 0.478 RESID 20 (I): H 8.791 8.791 9.239 -0.448 RESID 21 (P): HA 4.597 4.597 4.346 0.252 RESID 21 (P): C 180.260 180.260 178.638 1.622 RESID 21 (P): CA 66.040 66.040 65.701 0.339 RESID 21 (P): CB 32.103 32.103 31.941 0.163 RESID 22 (D): N 118.233 118.233 118.178 0.055 RESID 22 (D): HA 4.430 4.430 4.446 -0.016 RESID 22 (D): C 175.920 175.920 176.468 -0.548 RESID 22 (D): CA 56.904 56.904 56.562 0.342 RESID 22 (D): CB 40.129 40.129 40.273 -0.144 RESID 22 (D): H 9.847 9.847 8.861 0.986 RESID 23 (A): N 117.465 117.465 118.888 -1.423 RESID 23 (A): HA 4.514 4.514 4.407 0.107 RESID 23 (A): C 175.850 175.850 176.273 -0.423 RESID 23 (A): CA 50.045 50.045 50.633 -0.588 RESID 23 (A): CB 21.971 21.971 19.734 2.237 RESID 23 (A): H 7.499 7.499 7.332 0.167 RESID 24 (D): N 119.319 119.319 117.948 1.371 RESID 24 (D): HA 4.317 4.317 4.276 0.041 RESID 24 (D): C 174.610 174.610 175.032 -0.422 RESID 24 (D): CA 55.609 55.609 55.261 0.348 RESID 24 (D): CB 39.919 39.919 39.504 0.415 RESID 24 (D): H 8.103 8.103 7.692 0.411 RESID 25 (I): N 116.375 116.375 118.849 -2.474 RESID 25 (I): HA 4.414 4.414 4.296 0.118 RESID 25 (I): C 176.540 176.540 174.803 1.737 RESID 25 (I): CA 60.980 60.980 60.626 0.354 RESID 25 (I): CB 40.753 40.753 40.513 0.240 RESID 25 (I): H 7.081 7.081 8.188 -1.107 RESID 26 (K): N 133.878 133.878 127.839 6.039 RESID 26 (K): HA 5.072 5.072 4.798 0.274 RESID 26 (K): C 175.010 175.010 174.901 0.109 RESID 26 (K): CA 56.936 56.936 55.923 1.013 RESID 26 (K): CB 33.730 33.730 33.367 0.363 RESID 26 (K): H 9.440 9.440 8.708 0.732 RESID 27 (E): N 123.836 123.836 120.529 3.307 RESID 27 (E): HA 5.242 5.242 4.867 0.375 RESID 27 (E): CA 52.440 52.440 52.963 -0.523 RESID 27 (E): CB 34.397 34.397 30.595 3.802 RESID 27 (E): H 8.941 8.941 7.929 1.012 RESID 28 (P): HA 4.269 4.269 3.991 0.278 RESID 28 (P): C 174.590 174.590 175.852 -1.262 RESID 28 (P): CA 61.601 61.601 62.326 -0.725 RESID 28 (P): CB 32.693 32.693 32.023 0.671 RESID 29 (V): N 120.301 120.301 123.096 -2.795 RESID 29 (V): HA 4.224 4.224 3.879 0.345 RESID 29 (V): C 174.930 174.930 174.988 -0.058 RESID 29 (V): CA 60.019 60.019 61.218 -1.199 RESID 29 (V): CB 33.542 33.542 31.766 1.776 RESID 29 (V): H 8.235 8.235 8.587 -0.352 RESID 30 (Y): N 127.543 127.543 127.776 -0.233 RESID 30 (Y): HA 4.657 4.657 4.967 -0.310 RESID 30 (Y): CA 57.678 57.678 55.892 1.786 RESID 30 (Y): CB 38.442 38.442 39.750 -1.308 RESID 30 (Y): H 9.292 9.292 8.732 0.560 RESID 31 (P): HA 4.501 4.501 4.762 -0.261 RESID 31 (P): C 174.470 174.470 176.114 -1.644 RESID 31 (P): CA 63.901 63.901 62.485 1.416 RESID 31 (P): CB 33.651 33.651 33.706 -0.055 RESID 32 (G): N 106.993 106.993 107.841 -0.848 RESID 32 (G): C 172.720 172.720 171.688 1.032 RESID 32 (G): CA 44.575 44.575 44.492 0.083 RESID 32 (G): H 8.701 8.701 8.015 0.686 RESID 33 (P): HA 4.037 4.037 4.474 -0.437 RESID 33 (P): C 176.030 176.030 176.311 -0.281 RESID 33 (P): CA 61.581 61.581 62.337 -0.756 RESID 33 (P): CB 35.019 35.019 32.506 2.513 RESID 34 (A): N 123.690 123.690 123.861 -0.171 RESID 34 (A): HA 4.280 4.280 4.268 0.012 RESID 34 (A): C 176.520 176.520 176.974 -0.454 RESID 34 (A): CA 51.693 51.693 53.022 -1.329 RESID 34 (A): CB 17.899 17.899 18.490 -0.591 RESID 34 (A): H 7.422 7.422 7.970 -0.548 RESID 35 (T): N 113.816 113.816 115.097 -1.281 RESID 35 (T): HA 4.673 4.673 4.785 -0.112 RESID 35 (T): CA 59.592 59.592 58.008 1.584 RESID 35 (T): CB 68.387 68.387 70.056 -1.669 RESID 35 (T): H 7.732 7.732 7.699 0.033 RESID 36 (P): HA 4.219 4.219 4.318 -0.099 RESID 36 (P): C 178.690 178.690 177.540 1.150 RESID 36 (P): CA 66.303 66.303 64.911 1.392 RESID 36 (P): CB 31.644 31.644 31.936 -0.292 RESID 37 (E): N 114.969 114.969 117.179 -2.210 RESID 37 (E): HA 3.994 3.994 4.146 -0.152 RESID 37 (E): C 178.900 178.900 178.639 0.261 RESID 37 (E): CA 59.839 59.839 58.893 0.946 RESID 37 (E): CB 29.269 29.269 29.416 -0.147 RESID 37 (E): H 8.375 8.375 8.542 -0.167 RESID 38 (Q): N 122.421 122.421 118.423 3.998 RESID 38 (Q): HA 4.414 4.414 4.000 0.414 RESID 38 (Q): C 178.920 178.920 178.526 0.394 RESID 38 (Q): CA 57.879 57.879 58.437 -0.558 RESID 38 (Q): CB 29.175 29.175 29.112 0.063 RESID 38 (Q): H 7.766 7.766 7.703 0.063 RESID 39 (L): N 117.740 117.740 116.948 0.792 RESID 39 (L): HA 4.669 4.669 4.595 0.074 RESID 39 (L): C 178.720 178.720 177.453 1.267 RESID 39 (L): CA 56.031 56.031 55.380 0.651 RESID 39 (L): CB 41.341 41.341 41.996 -0.655 RESID 39 (L): H 8.370 8.370 8.136 0.234 RESID 40 (N): N 115.479 115.479 116.253 -0.774 RESID 40 (N): HA 4.626 4.626 4.547 0.079 RESID 40 (N): C 177.680 177.680 176.555 1.125 RESID 40 (N): CA 54.958 54.958 54.605 0.353 RESID 40 (N): CB 38.560 38.560 39.109 -0.549 RESID 40 (N): H 7.433 7.433 7.609 -0.176 RESID 41 (R): N 121.156 121.156 118.142 3.014 RESID 41 (R): HA 3.960 3.960 4.176 -0.216 RESID 41 (R): C 176.820 176.820 176.972 -0.152 RESID 41 (R): CA 58.090 58.090 57.566 0.524 RESID 41 (R): CB 29.361 29.361 31.162 -1.801 RESID 41 (R): H 7.729 7.729 7.607 0.122 RESID 42 (G): N 105.805 105.805 104.324 1.481 RESID 42 (G): C 171.230 171.230 172.170 -0.940 RESID 42 (G): CA 46.084 46.084 45.111 0.973 RESID 42 (G): H 7.796 7.796 7.803 -0.007 RESID 43 (V): N 117.074 117.074 121.981 -4.907 RESID 43 (V): HA 3.742 3.742 4.829 -1.087 RESID 43 (V): C 175.310 175.310 174.141 1.169 RESID 43 (V): CA 63.294 63.294 60.976 2.318 RESID 43 (V): CB 29.968 29.968 33.607 -3.639 RESID 43 (V): H 8.417 8.417 8.587 -0.170 RESID 44 (S): N 117.433 117.433 123.283 -5.850 RESID 44 (S): HA 5.469 5.469 5.394 0.075 RESID 44 (S): C 173.830 173.830 174.180 -0.350 RESID 44 (S): CA 57.576 57.576 55.897 1.679 RESID 44 (S): CB 68.363 68.363 65.739 2.624 RESID 44 (S): H 8.076 8.076 8.292 -0.216 RESID 45 (F): N 120.559 120.559 120.822 -0.263 RESID 45 (F): HA 4.844 4.844 4.530 0.314 RESID 45 (F): C 175.380 175.380 176.161 -0.781 RESID 45 (F): CA 59.256 59.256 59.626 -0.370 RESID 45 (F): CB 38.173 38.173 38.937 -0.764 RESID 45 (F): H 7.763 7.763 8.027 -0.264 RESID 46 (A): N 120.994 120.994 124.785 -3.791 RESID 46 (A): HA 3.851 3.851 4.226 -0.375 RESID 46 (A): C 179.960 179.960 178.068 1.892 RESID 46 (A): CA 55.518 55.518 54.378 1.140 RESID 46 (A): CB 18.536 18.536 19.563 -1.027 RESID 46 (A): H 7.802 7.802 8.883 -1.081 RESID 47 (E): N 115.261 115.261 117.143 -1.882 RESID 47 (E): HA 4.641 4.641 4.543 0.098 RESID 47 (E): C 176.610 176.610 176.182 0.428 RESID 47 (E): CA 54.572 54.572 55.020 -0.448 RESID 47 (E): CB 33.717 33.717 30.777 2.940 RESID 47 (E): H 9.045 9.045 7.906 1.139 RESID 48 (E): N 122.843 122.843 119.421 3.422 RESID 48 (E): HA 3.605 3.605 4.154 -0.549 RESID 48 (E): C 176.260 176.260 177.076 -0.816 RESID 48 (E): CA 58.659 58.659 58.753 -0.094 RESID 48 (E): CB 30.345 30.345 29.818 0.527 RESID 48 (E): H 9.220 9.220 8.670 0.550 RESID 49 (N): N 114.278 114.278 115.494 -1.216 RESID 49 (N): HA 4.813 4.813 4.320 0.493 RESID 49 (N): C 174.530 174.530 174.912 -0.382 RESID 49 (N): CA 52.322 52.322 53.149 -0.827 RESID 49 (N): CB 37.179 37.179 37.892 -0.713 RESID 49 (N): H 8.288 8.288 8.428 -0.140 RESID 50 (E): N 120.295 120.295 119.498 0.797 RESID 50 (E): HA 4.248 4.248 4.208 0.040 RESID 50 (E): C 173.650 173.650 174.961 -1.311 RESID 50 (E): CA 55.656 55.656 56.499 -0.843 RESID 50 (E): CB 29.497 29.497 29.267 0.230 RESID 50 (E): H 6.604 6.604 8.411 -1.807 RESID 51 (S): N 120.204 120.204 115.672 4.532 RESID 51 (S): HA 4.711 4.711 4.676 0.035 RESID 51 (S): C 174.920 174.920 174.050 0.870 RESID 51 (S): CA 55.810 55.810 57.633 -1.823 RESID 51 (S): CB 65.607 65.607 64.767 0.840 RESID 51 (S): H 9.595 9.595 8.269 1.326 RESID 52 (L): N 123.411 123.411 125.129 -1.718 RESID 52 (L): HA 4.295 4.295 4.526 -0.231 RESID 52 (L): C 177.180 177.180 176.821 0.359 RESID 52 (L): CA 55.921 55.921 55.345 0.576 RESID 52 (L): CB 40.169 40.169 42.416 -2.247 RESID 52 (L): H 8.778 8.778 8.290 0.488 RESID 53 (D): N 118.958 118.958 117.310 1.648 RESID 53 (D): HA 4.867 4.867 4.725 0.142 RESID 53 (D): C 176.010 176.010 175.460 0.550 RESID 53 (D): CA 54.281 54.281 53.919 0.362 RESID 53 (D): CB 41.950 41.950 40.856 1.094 RESID 53 (D): H 8.261 8.261 7.903 0.358 RESID 54 (D): N 122.643 122.643 118.751 3.892 RESID 54 (D): HA 4.392 4.392 4.798 -0.406 RESID 54 (D): C 176.670 176.670 175.959 0.711 RESID 54 (D): CA 55.256 55.256 52.813 2.443 RESID 54 (D): CB 40.519 40.519 42.647 -2.128 RESID 54 (D): H 7.326 7.326 7.605 -0.279 RESID 55 (Q): N 119.949 119.949 117.906 2.043 RESID 55 (Q): HA 3.992 3.992 4.289 -0.297 RESID 55 (Q): C 175.280 175.280 175.471 -0.191 RESID 55 (Q): CA 59.550 59.550 56.614 2.936 RESID 55 (Q): CB 26.428 26.428 29.411 -2.983 RESID 56 (N): N 115.264 115.264 119.259 -3.995 RESID 56 (N): HA 5.094 5.094 4.752 0.342 RESID 56 (N): C 175.060 175.060 174.454 0.606 RESID 56 (N): CA 51.118 51.118 53.076 -1.958 RESID 56 (N): CB 38.460 38.460 39.084 -0.624 RESID 56 (N): H 9.272 9.272 8.420 0.852 RESID 57 (I): N 132.871 132.871 128.444 4.427 RESID 57 (I): HA 4.276 4.276 4.372 -0.096 RESID 57 (I): C 174.360 174.360 174.196 0.164 RESID 57 (I): CA 61.017 61.017 60.335 0.682 RESID 57 (I): CB 38.941 38.941 40.320 -1.379 RESID 57 (I): H 8.140 8.140 7.761 0.379 RESID 58 (S): N 123.550 123.550 122.536 1.014 RESID 58 (S): HA 5.809 5.809 5.253 0.556 RESID 58 (S): C 174.820 174.820 174.026 0.794 RESID 58 (S): CA 57.523 57.523 56.525 0.998 RESID 58 (S): CB 64.172 64.172 64.408 -0.236 RESID 58 (S): H 8.370 8.370 9.699 -1.329 RESID 59 (I): N 127.136 127.136 123.975 3.161 RESID 59 (I): HA 4.257 4.257 4.606 -0.349 RESID 59 (I): C 172.420 172.420 173.962 -1.542 RESID 59 (I): CA 61.282 61.282 60.124 1.158 RESID 59 (I): CB 42.311 42.311 40.595 1.716 RESID 59 (I): H 9.283 9.283 9.122 0.161 RESID 60 (A): N 129.776 129.776 128.838 0.938 RESID 60 (A): HA 5.626 5.626 4.883 0.743 RESID 60 (A): C 174.470 174.470 175.889 -1.419 RESID 60 (A): CA 49.721 49.721 50.258 -0.537 RESID 60 (A): CB 22.858 22.858 21.692 1.166 RESID 60 (A): H 9.194 9.194 9.219 -0.025 RESID 61 (G): N 102.548 102.548 110.401 -7.853 RESID 61 (G): C 171.770 171.770 171.912 -0.142 RESID 61 (G): CA 44.378 44.378 44.825 -0.447 RESID 61 (G): H 7.993 7.993 9.007 -1.014 RESID 62 (H): N 119.886 119.886 121.655 -1.769 RESID 62 (H): HA 4.648 4.648 6.147 -1.499 RESID 62 (H): C 175.030 175.030 174.092 0.938 RESID 62 (H): CA 56.512 56.512 53.418 3.094 RESID 62 (H): CB 32.223 32.223 33.245 -1.022 RESID 62 (H): H 9.169 9.169 7.894 1.274 RESID 63 (T): N 125.520 125.520 114.547 10.973 RESID 63 (T): HA 4.789 4.789 4.714 0.075 RESID 63 (T): C 172.790 172.790 172.904 -0.114 RESID 63 (T): CA 58.820 58.820 60.470 -1.650 RESID 63 (T): CB 68.221 68.221 71.345 -3.124 RESID 64 (F): N 125.400 125.400 116.628 8.772 RESID 64 (F): HA 5.107 5.107 4.729 0.378 RESID 64 (F): C 175.960 175.960 175.357 0.603 RESID 64 (F): CA 55.653 55.653 57.657 -2.004 RESID 64 (F): CB 42.154 42.154 42.345 -0.191 RESID 64 (F): H 8.787 8.787 8.282 0.505 RESID 65 (I): N 121.692 121.692 120.223 1.469 RESID 65 (I): HA 3.997 3.997 3.911 0.086 RESID 65 (I): C 176.130 176.130 175.501 0.629 RESID 65 (I): CA 63.293 63.293 63.590 -0.297 RESID 65 (I): CB 38.464 38.464 38.218 0.246 RESID 65 (I): H 8.731 8.731 8.174 0.557 RESID 66 (D): N 117.254 117.254 120.575 -3.321 RESID 66 (D): HA 4.610 4.610 4.676 -0.066 RESID 66 (D): C 175.730 175.730 175.268 0.462 RESID 66 (D): CA 54.001 54.001 54.089 -0.088 RESID 66 (D): CB 40.467 40.467 40.276 0.191 RESID 66 (D): H 8.432 8.432 8.242 0.190 RESID 67 (R): N 119.705 119.705 123.855 -4.150 RESID 67 (R): HA 4.862 4.862 4.168 0.694 RESID 67 (R): C 172.710 172.710 174.137 -1.427 RESID 67 (R): CA 53.460 53.460 55.931 -2.471 RESID 67 (R): CB 32.134 32.134 27.895 4.239 RESID 67 (R): H 7.789 7.789 8.446 -0.657 RESID 68 (P): HA 4.332 4.332 4.512 -0.180 RESID 68 (P): C 176.880 176.880 177.690 -0.810 RESID 68 (P): CA 64.468 64.468 64.263 0.205 RESID 68 (P): CB 32.411 32.411 32.431 -0.020 RESID 69 (N): N 113.699 113.699 113.334 0.365 RESID 69 (N): HA 4.872 4.872 4.585 0.287 RESID 69 (N): C 174.510 174.510 174.992 -0.482 RESID 69 (N): CA 53.187 53.187 53.720 -0.533 RESID 69 (N): CB 38.728 38.728 37.151 1.577 RESID 69 (N): H 8.485 8.485 8.747 -0.262 RESID 70 (Y): N 120.850 120.850 119.057 1.793 RESID 70 (Y): HA 4.673 4.673 4.403 0.270 RESID 70 (Y): C 175.380 175.380 174.861 0.519 RESID 70 (Y): CA 57.518 57.518 59.619 -2.101 RESID 70 (Y): CB 40.697 40.697 39.941 0.756 RESID 70 (Y): H 7.906 7.906 7.930 -0.024 RESID 71 (Q): N 127.817 127.817 115.542 12.275 RESID 71 (Q): HA 3.020 3.020 4.244 -1.224 RESID 71 (Q): C 175.450 175.450 176.392 -0.942 RESID 71 (Q): CA 59.286 59.286 53.363 5.923 RESID 71 (Q): CB 25.185 25.185 31.083 -5.898 RESID 71 (Q): H 9.200 9.200 7.381 1.819 RESID 72 (F): N 121.430 121.430 118.890 2.540 RESID 72 (F): HA 5.064 5.064 4.803 0.261 RESID 72 (F): C 176.550 176.550 177.339 -0.789 RESID 72 (F): CA 52.341 52.341 58.702 -6.361 RESID 72 (F): CB 37.731 37.731 37.830 -0.099 RESID 72 (F): H 8.378 8.378 8.573 -0.195 RESID 73 (T): N 121.742 121.742 116.301 5.441 RESID 73 (T): HA 4.176 4.176 4.173 0.003 RESID 73 (T): C 175.710 175.710 175.222 0.488 RESID 73 (T): CA 68.104 68.104 65.794 2.310 RESID 73 (T): CB 69.543 69.543 68.566 0.977 RESID 73 (T): H 8.853 8.853 8.353 0.500 RESID 74 (N): N 117.260 117.260 117.938 -0.678 RESID 74 (N): HA 5.081 5.081 4.913 0.168 RESID 74 (N): C 176.690 176.690 175.825 0.865 RESID 74 (N): CA 52.326 52.326 52.150 0.176 RESID 74 (N): CB 39.614 39.614 39.080 0.534 RESID 74 (N): H 9.807 9.807 7.730 2.077 RESID 75 (L): N 122.386 122.386 122.475 -0.089 RESID 75 (L): HA 3.455 3.455 4.158 -0.703 RESID 75 (L): C 176.090 176.090 177.228 -1.138 RESID 75 (L): CA 57.548 57.548 56.520 1.028 RESID 75 (L): CB 41.058 41.058 41.990 -0.933 RESID 75 (L): H 7.781 7.781 8.003 -0.222 RESID 76 (K): N 112.361 112.361 118.327 -5.966 RESID 76 (K): HA 4.299 4.299 4.152 0.147 RESID 76 (K): C 175.780 175.780 176.752 -0.972 RESID 76 (K): CA 57.627 57.627 57.864 -0.237 RESID 76 (K): CB 31.550 31.550 31.578 -0.028 RESID 76 (K): H 7.503 7.503 8.221 -0.718 RESID 77 (A): N 123.518 123.518 121.454 2.064 RESID 77 (A): HA 4.260 4.260 4.321 -0.061 RESID 77 (A): C 178.480 178.480 177.122 1.358 RESID 77 (A): CA 53.030 53.030 52.068 0.962 RESID 77 (A): CB 19.412 19.412 18.735 0.677 RESID 77 (A): H 7.872 7.872 7.630 0.242 RESID 78 (A): N 120.458 120.458 120.432 0.026 RESID 78 (A): HA 4.088 4.088 4.408 -0.320 RESID 78 (A): C 174.780 174.780 175.954 -1.174 RESID 78 (A): CA 51.953 51.953 51.338 0.615 RESID 78 (A): CB 19.194 19.194 21.155 -1.961 RESID 78 (A): H 8.077 8.077 7.305 0.772 RESID 79 (K): N 116.811 116.811 116.686 0.125 RESID 79 (K): HA 4.577 4.577 4.710 -0.133 RESID 79 (K): C 176.560 176.560 176.546 0.014 RESID 79 (K): CA 54.039 54.039 54.918 -0.879 RESID 79 (K): CB 35.860 35.860 34.317 1.543 RESID 79 (K): H 8.397 8.397 8.472 -0.075 RESID 80 (K): N 120.563 120.563 120.702 -0.139 RESID 80 (K): HA 3.604 3.604 4.338 -0.734 RESID 80 (K): C 177.710 177.710 176.851 0.859 RESID 80 (K): CA 59.783 59.783 58.486 1.297 RESID 80 (K): CB 31.520 31.520 31.930 -0.410 RESID 80 (K): H 8.574 8.574 8.717 -0.143 RESID 81 (G): N 114.630 114.630 105.809 8.821 RESID 81 (G): C 174.530 174.530 173.785 0.745 RESID 81 (G): CA 45.080 45.080 44.134 0.946 RESID 81 (G): H 9.240 9.240 8.007 1.233 RESID 82 (S): N 119.022 119.022 116.803 2.219 RESID 82 (S): HA 4.285 4.285 4.494 -0.209 RESID 82 (S): C 173.990 173.990 172.889 1.101 RESID 82 (S): CA 61.863 61.863 58.176 3.687 RESID 82 (S): CB 63.409 63.409 64.478 -1.069 RESID 82 (S): H 8.610 8.610 7.760 0.850 RESID 83 (M): N 122.063 122.063 123.821 -1.758 RESID 83 (M): HA 5.123 5.123 4.586 0.537 RESID 83 (M): C 176.200 176.200 174.496 1.704 RESID 83 (M): CA 53.772 53.772 54.423 -0.651 RESID 83 (M): CB 32.105 32.105 33.513 -1.407 RESID 83 (M): H 8.486 8.486 8.219 0.267 RESID 84 (V): N 121.268 121.268 128.452 -7.184 RESID 84 (V): HA 4.438 4.438 4.287 0.151 RESID 84 (V): C 173.730 173.730 174.773 -1.043 RESID 84 (V): CA 60.769 60.769 61.785 -1.016 RESID 84 (V): CB 35.552 35.552 32.272 3.280 RESID 84 (V): H 8.784 8.784 8.980 -0.196 RESID 85 (Y): N 123.674 123.674 128.040 -4.366 RESID 85 (Y): HA 5.688 5.688 5.536 0.152 RESID 85 (Y): C 174.790 174.790 175.260 -0.470 RESID 85 (Y): CA 55.812 55.812 56.917 -1.105 RESID 85 (Y): CB 40.740 40.740 40.399 0.341 RESID 85 (Y): H 9.296 9.296 9.361 -0.065 RESID 86 (F): N 125.339 125.339 125.801 -0.462 RESID 86 (F): HA 5.997 5.997 5.421 0.576 RESID 86 (F): C 173.530 173.530 173.903 -0.373 RESID 86 (F): CA 53.702 53.702 55.783 -2.081 RESID 86 (F): CB 42.873 42.873 42.025 0.848 RESID 86 (F): H 9.665 9.665 9.738 -0.073 RESID 87 (K): N 130.196 130.196 129.331 0.865 RESID 87 (K): HA 5.163 5.163 4.917 0.246 RESID 87 (K): C 175.040 175.040 175.215 -0.175 RESID 87 (K): CA 55.362 55.362 55.231 0.131 RESID 87 (K): CB 34.381 34.381 34.159 0.222 RESID 87 (K): H 9.434 9.434 9.249 0.185 RESID 88 (V): N 121.182 121.182 123.112 -1.930 RESID 88 (V): HA 4.374 4.374 4.490 -0.116 RESID 88 (V): C 175.770 175.770 175.735 0.035 RESID 88 (V): CA 59.360 59.360 59.687 -0.327 RESID 88 (V): CB 33.952 33.952 31.457 2.495 RESID 88 (V): H 8.072 8.072 8.681 -0.609 RESID 89 (G): N 115.699 115.699 117.416 -1.717 RESID 89 (G): C 175.140 175.140 174.454 0.686 RESID 89 (G): CA 47.237 47.237 46.603 0.634 RESID 89 (G): H 9.071 9.071 8.488 0.583 RESID 90 (N): N 124.843 124.843 122.681 2.162 RESID 90 (N): HA 4.790 4.790 4.775 0.015 RESID 90 (N): C 174.960 174.960 173.947 1.013 RESID 90 (N): CA 53.126 53.126 52.929 0.197 RESID 90 (N): CB 38.672 38.672 40.227 -1.555 RESID 90 (N): H 9.015 9.015 8.394 0.621 RESID 91 (E): N 121.207 121.207 121.065 0.142 RESID 91 (E): HA 4.614 4.614 4.626 -0.012 RESID 91 (E): C 175.740 175.740 175.277 0.463 RESID 91 (E): CA 55.763 55.763 55.154 0.609 RESID 91 (E): CB 32.505 32.505 31.628 0.877 RESID 91 (E): H 8.459 8.459 7.533 0.926 RESID 92 (T): N 120.456 120.456 118.799 1.657 RESID 92 (T): HA 4.662 4.662 4.795 -0.133 RESID 92 (T): C 174.150 174.150 174.365 -0.215 RESID 92 (T): CA 62.719 62.719 61.409 1.310 RESID 92 (T): CB 69.590 69.590 69.692 -0.102 RESID 92 (T): H 8.755 8.755 8.562 0.193 RESID 93 (R): N 129.018 129.018 126.094 2.924 RESID 93 (R): HA 4.512 4.512 4.494 0.018 RESID 93 (R): C 174.530 174.530 175.617 -1.087 RESID 93 (R): CA 56.040 56.040 53.920 2.120 RESID 93 (R): CB 32.703 32.703 31.031 1.672 RESID 93 (R): H 9.333 9.333 9.157 0.176 RESID 94 (K): N 122.361 122.361 122.884 -0.523 RESID 94 (K): HA 5.116 5.116 5.097 0.019 RESID 94 (K): C 174.680 174.680 175.408 -0.728 RESID 94 (K): CA 55.194 55.194 55.273 -0.079 RESID 94 (K): CB 35.582 35.582 33.677 1.905 RESID 94 (K): H 8.415 8.415 8.582 -0.167 RESID 95 (Y): N 119.716 119.716 122.845 -3.129 RESID 95 (Y): HA 5.068 5.068 5.235 -0.167 RESID 95 (Y): C 173.340 173.340 174.566 -1.226 RESID 95 (Y): CA 55.226 55.226 56.818 -1.592 RESID 95 (Y): CB 43.500 43.500 42.373 1.127 RESID 95 (Y): H 9.063 9.063 9.255 -0.192 RESID 96 (K): N 119.676 119.676 120.894 -1.218 RESID 96 (K): HA 5.110 5.110 5.250 -0.140 RESID 96 (K): C 176.800 176.800 176.463 0.337 RESID 96 (K): CA 54.248 54.248 53.719 0.529 RESID 96 (K): CB 36.440 36.440 35.538 0.902 RESID 96 (K): H 8.997 8.997 8.973 0.024 RESID 97 (M): N 125.305 125.305 126.299 -0.994 RESID 97 (M): HA 4.566 4.566 5.117 -0.551 RESID 97 (M): C 176.090 176.090 176.343 -0.253 RESID 97 (M): CA 57.123 57.123 55.862 1.261 RESID 97 (M): CB 32.490 32.490 30.244 2.246 RESID 97 (M): H 9.234 9.234 8.924 0.310 RESID 98 (T): N 120.886 120.886 115.125 5.761 RESID 98 (T): HA 4.569 4.569 4.243 0.326 RESID 98 (T): C 173.850 173.850 175.434 -1.584 RESID 98 (T): CA 62.730 62.730 63.945 -1.215 RESID 98 (T): CB 70.844 70.844 69.222 1.622 RESID 98 (T): H 10.168 10.168 8.439 1.729 RESID 99 (S): N 115.211 115.211 116.398 -1.187 RESID 99 (S): HA 4.632 4.632 4.760 -0.128 RESID 99 (S): CA 58.227 58.227 57.414 0.813 RESID 99 (S): CB 64.728 64.728 64.562 0.166 RESID 99 (S): H 7.853 7.853 8.040 -0.187 RESID 100 (I): N 125.517 125.517 127.074 -1.557 RESID 100 (I): HA 4.702 4.702 4.936 -0.234 RESID 100 (I): C 175.820 175.820 174.804 1.016 RESID 100 (I): CA 61.004 61.004 60.801 0.203 RESID 100 (I): CB 41.608 41.608 40.293 1.315 RESID 100 (I): H 8.117 8.117 8.712 -0.595 RESID 101 (R): N 124.429 124.429 125.832 -1.403 RESID 101 (R): HA 4.708 4.708 4.733 -0.025 RESID 101 (R): C 173.570 173.570 173.589 -0.019 RESID 101 (R): CA 54.861 54.861 53.233 1.629 RESID 101 (R): CB 33.844 33.844 35.030 -1.186 RESID 101 (R): H 8.805 8.805 8.858 -0.053 RESID 102 (D): N 121.743 121.743 119.834 1.909 RESID 102 (D): HA 5.265 5.265 5.512 -0.247 RESID 102 (D): C 175.910 175.910 175.474 0.436 RESID 102 (D): CA 54.192 54.192 52.891 1.301 RESID 102 (D): CB 42.057 42.057 43.475 -1.418 RESID 102 (D): H 8.393 8.393 8.354 0.039 RESID 103 (V): N 123.458 123.458 114.766 8.692 RESID 103 (V): HA 4.753 4.753 4.628 0.125 RESID 103 (V): CA 60.180 60.180 59.325 0.855 RESID 103 (V): CB 34.781 34.781 35.378 -0.597 RESID 103 (V): H 9.200 9.200 8.953 0.247 RESID 105 (P): HA 4.388 4.388 4.407 -0.019 RESID 105 (P): CA 63.347 63.347 63.484 -0.137 RESID 105 (P): CB 32.699 32.699 32.010 0.689 RESID 106 (T): N 100.190 100.190 113.656 -13.466 RESID 106 (T): HA 4.258 4.258 4.402 -0.144 RESID 106 (T): C 175.040 175.040 172.900 2.140 RESID 106 (T): CA 60.672 60.672 61.992 -1.320 RESID 106 (T): CB 68.779 68.779 69.821 -1.042 RESID 106 (T): H 6.681 6.681 8.280 -1.599 RESID 107 (D): N 126.302 126.302 119.325 6.977 RESID 107 (D): HA 4.960 4.960 4.842 0.118 RESID 107 (D): C 176.660 176.660 174.811 1.849 RESID 107 (D): CA 55.029 55.029 53.993 1.036 RESID 107 (D): CB 39.480 39.480 42.929 -3.449 RESID 107 (D): H 7.671 7.671 7.894 -0.223 RESID 108 (V): N 116.378 116.378 116.215 0.163 RESID 108 (V): HA 3.949 3.949 4.415 -0.466 RESID 108 (V): C 177.490 177.490 175.939 1.551 RESID 108 (V): CA 63.284 63.284 63.367 -0.083 RESID 108 (V): CB 31.781 31.781 32.979 -1.198 RESID 108 (V): H 8.066 8.066 8.406 -0.340 RESID 109 (E): HA 4.260 4.260 4.447 -0.187 RESID 109 (E): C 176.140 176.140 176.572 -0.432 RESID 109 (E): CA 58.060 58.060 55.625 2.435 RESID 109 (E): CB 28.643 28.643 29.639 -0.996 RESID 109 (E): H 9.121 9.121 8.771 0.350 RESID 110 (V): N 116.420 116.420 115.262 1.158 RESID 110 (V): HA 3.893 3.893 4.108 -0.215 RESID 110 (V): C 176.870 176.870 175.689 1.181 RESID 110 (V): CA 63.867 63.867 62.727 1.141 RESID 110 (V): CB 31.664 31.664 31.405 0.259 RESID 110 (V): H 7.585 7.585 7.686 -0.102 RESID 111 (L): N 119.022 119.022 116.143 2.879 RESID 111 (L): HA 4.206 4.206 4.720 -0.514 RESID 111 (L): C 178.110 178.110 175.916 2.194 RESID 111 (L): CA 54.651 54.651 53.945 0.706 RESID 111 (L): CB 41.509 41.509 42.583 -1.074 RESID 112 (D): N 120.959 120.959 119.843 1.116 RESID 112 (D): HA 4.562 4.562 4.710 -0.148 RESID 112 (D): C 177.040 177.040 175.723 1.317 RESID 112 (D): CA 55.007 55.007 54.055 0.952 RESID 112 (D): CB 41.168 41.168 41.891 -0.723 RESID 112 (D): H 7.628 7.628 8.557 -0.929 RESID 113 (E): N 120.673 120.673 120.592 0.081 RESID 113 (E): HA 4.638 4.638 4.502 0.136 RESID 113 (E): C 177.250 177.250 175.547 1.703 RESID 113 (E): CA 55.922 55.922 55.798 0.124 RESID 113 (E): CB 31.638 31.638 30.682 0.956 RESID 113 (E): H 8.703 8.703 7.989 0.714 RESID 114 (Q): N 124.108 124.108 124.656 -0.548 RESID 114 (Q): HA 4.357 4.357 4.458 -0.101 RESID 114 (Q): C 175.220 175.220 175.189 0.031 RESID 114 (Q): CA 53.657 53.657 55.229 -1.572 RESID 114 (Q): CB 28.340 28.340 29.331 -0.991 RESID 114 (Q): H 8.516 8.516 8.623 -0.107 RESID 115 (K): N 122.057 122.057 124.846 -2.789 RESID 115 (K): HA 4.021 4.021 4.577 -0.556 RESID 115 (K): CA 57.685 57.685 55.266 2.419 RESID 115 (K): CB 32.359 32.359 32.415 -0.056 RESID 115 (K): H 8.228 8.228 8.680 -0.452 RESID 116 (G): N 111.583 111.583 113.218 -1.635 RESID 116 (G): C 174.220 174.220 174.169 0.051 RESID 116 (G): CA 45.392 45.392 45.033 0.359 RESID 116 (G): H 8.739 8.739 8.620 0.119 RESID 117 (K): N 119.104 119.104 125.649 -6.545 RESID 117 (K): HA 4.483 4.483 4.402 0.081 RESID 117 (K): C 176.280 176.280 176.531 -0.251 RESID 117 (K): CA 55.070 55.070 55.176 -0.106 RESID 117 (K): CB 33.843 33.843 34.264 -0.422 RESID 117 (K): H 7.562 7.562 7.919 -0.357 RESID 118 (D): N 119.595 119.595 120.220 -0.625 RESID 118 (D): HA 4.581 4.581 4.559 0.022 RESID 118 (D): C 176.570 176.570 176.418 0.152 RESID 118 (D): CA 54.828 54.828 55.216 -0.388 RESID 118 (D): CB 41.630 41.630 41.718 -0.088 RESID 118 (D): H 8.163 8.163 8.534 -0.371 RESID 119 (K): N 121.920 121.920 121.024 0.896 RESID 119 (K): HA 4.652 4.652 4.481 0.171 RESID 119 (K): C 175.840 175.840 175.434 0.406 RESID 119 (K): CA 58.059 58.059 56.378 1.681 RESID 119 (K): CB 32.959 32.959 31.192 1.766 RESID 119 (K): H 8.935 8.935 8.552 0.383 RESID 120 (Q): N 116.152 116.152 122.190 -6.038 RESID 120 (Q): HA 5.746 5.746 5.023 0.723 RESID 120 (Q): C 174.440 174.440 174.682 -0.242 RESID 120 (Q): CA 53.930 53.930 53.728 0.202 RESID 120 (Q): CB 34.366 34.366 30.113 4.253 RESID 120 (Q): H 9.537 9.537 7.969 1.568 RESID 121 (L): N 121.469 121.469 128.507 -7.038 RESID 121 (L): HA 5.266 5.266 4.867 0.399 RESID 121 (L): C 176.490 176.490 176.502 -0.012 RESID 121 (L): CA 52.743 52.743 53.708 -0.965 RESID 121 (L): CB 45.256 45.256 42.582 2.674 RESID 121 (L): H 8.921 8.921 7.844 1.077 RESID 122 (T): N 120.027 120.027 122.124 -2.097 RESID 122 (T): HA 4.549 4.549 4.600 -0.051 RESID 122 (T): C 173.350 173.350 173.337 0.013 RESID 122 (T): CA 62.453 62.453 62.106 0.347 RESID 122 (T): CB 69.386 69.386 69.029 0.357 RESID 122 (T): H 8.981 8.981 8.918 0.063 RESID 123 (L): N 127.519 127.519 130.168 -2.649 RESID 123 (L): HA 5.304 5.304 4.881 0.423 RESID 123 (L): C 175.880 175.880 175.561 0.319 RESID 123 (L): CA 52.777 52.777 53.565 -0.788 RESID 123 (L): CB 41.165 41.165 42.940 -1.775 RESID 123 (L): H 9.465 9.465 9.025 0.440 RESID 124 (I): N 123.708 123.708 126.476 -2.768 RESID 124 (I): HA 4.986 4.986 4.321 0.665 RESID 124 (I): C 177.140 177.140 175.332 1.808 RESID 124 (I): CA 60.141 60.141 59.514 0.627 RESID 124 (I): CB 42.304 42.304 36.331 5.973 RESID 124 (I): H 9.267 9.267 9.153 0.114 RESID 125 (T): N 116.782 116.782 125.372 -8.590 RESID 125 (T): HA 5.172 5.172 4.615 0.557 RESID 125 (T): C 174.550 174.550 173.099 1.451 RESID 125 (T): CA 59.877 59.877 63.083 -3.206 RESID 125 (T): CB 70.597 70.597 68.269 2.328 RESID 125 (T): H 8.831 8.831 8.599 0.232 RESID 126 (C): N 120.923 120.923 127.329 -6.406 RESID 126 (C): HA 4.542 4.542 4.923 -0.381 RESID 126 (C): C 172.560 172.560 172.929 -0.369 RESID 126 (C): CA 55.046 55.046 57.413 -2.367 RESID 126 (C): CB 41.712 41.712 30.522 11.190 RESID 126 (C): H 8.194 8.194 9.070 -0.876 RESID 127 (D): N 120.945 120.945 125.961 -5.016 RESID 127 (D): HA 5.332 5.332 4.963 0.369 RESID 127 (D): C 174.530 174.530 175.715 -1.185 RESID 127 (D): CA 52.913 52.913 54.791 -1.879 RESID 127 (D): CB 45.333 45.333 42.218 3.115 RESID 127 (D): H 8.829 8.829 8.768 0.061 RESID 128 (D): N 120.123 120.123 120.603 -0.480 RESID 128 (D): HA 4.360 4.360 4.851 -0.491 RESID 128 (D): C 174.820 174.820 175.385 -0.565 RESID 128 (D): CA 54.949 54.949 54.037 0.912 RESID 128 (D): CB 39.459 39.459 42.348 -2.889 RESID 128 (D): H 9.271 9.271 8.499 0.772 RESID 129 (Y): N 123.570 123.570 121.490 2.080 RESID 129 (Y): HA 3.753 3.753 4.625 -0.872 RESID 129 (Y): C 175.320 175.320 174.267 1.053 RESID 129 (Y): CA 59.258 59.258 57.106 2.152 RESID 129 (Y): CB 36.106 36.106 39.190 -3.084 RESID 129 (Y): H 8.498 8.498 8.466 0.032 RESID 130 (N): N 128.701 128.701 125.263 3.438 RESID 130 (N): HA 4.491 4.491 4.509 -0.018 RESID 130 (N): C 174.820 174.820 175.307 -0.487 RESID 130 (N): CA 51.459 51.459 53.544 -2.085 RESID 130 (N): CB 38.788 38.788 39.086 -0.298 RESID 130 (N): H 8.019 8.019 8.474 -0.455 RESID 131 (E): N 123.511 123.511 125.743 -2.232 RESID 131 (E): HA 3.685 3.685 4.134 -0.449 RESID 131 (E): C 177.710 177.710 176.688 1.022 RESID 131 (E): CA 58.127 58.127 58.660 -0.533 RESID 131 (E): CB 29.414 29.414 29.770 -0.356 RESID 131 (E): H 8.694 8.694 8.610 0.084 RESID 132 (K): N 118.025 118.025 115.631 2.394 RESID 132 (K): HA 4.129 4.129 4.273 -0.144 RESID 132 (K): C 178.440 178.440 175.492 2.948 RESID 132 (K): CA 58.172 58.172 56.593 1.579 RESID 132 (K): CB 32.291 32.291 34.463 -2.172 RESID 132 (K): H 8.108 8.108 7.893 0.215 RESID 133 (T): N 106.535 106.535 113.742 -7.207 RESID 133 (T): HA 4.261 4.261 4.169 0.092 RESID 133 (T): C 176.430 176.430 173.873 2.557 RESID 133 (T): CA 61.154 61.154 61.594 -0.440 RESID 133 (T): CB 69.668 69.668 69.302 0.366 RESID 133 (T): H 7.139 7.139 7.862 -0.723 RESID 134 (G): N 111.728 111.728 110.254 1.474 RESID 134 (G): C 173.740 173.740 173.355 0.385 RESID 134 (G): CA 45.836 45.836 46.465 -0.629 RESID 134 (G): H 8.343 8.343 8.511 -0.168 RESID 135 (V): N 116.553 116.553 118.097 -1.544 RESID 135 (V): HA 4.249 4.249 4.211 0.038 RESID 135 (V): C 174.850 174.850 174.823 0.027 RESID 135 (V): CA 60.267 60.267 59.804 0.463 RESID 135 (V): CB 35.118 35.118 33.801 1.317 RESID 135 (V): H 6.845 6.845 7.595 -0.750 RESID 136 (W): N 125.632 125.632 124.043 1.589 RESID 136 (W): HA 4.437 4.437 4.860 -0.423 RESID 136 (W): C 175.910 175.910 176.074 -0.164 RESID 136 (W): CA 57.060 57.060 57.737 -0.677 RESID 136 (W): CB 29.174 29.174 30.100 -0.926 RESID 136 (W): H 8.546 8.546 8.439 0.107 RESID 137 (E): N 123.199 123.199 119.291 3.908 RESID 137 (E): HA 4.255 4.255 4.221 0.034 RESID 137 (E): C 175.840 175.840 176.166 -0.326 RESID 137 (E): CA 58.699 58.699 57.597 1.102 RESID 137 (E): CB 30.366 30.366 29.658 0.708 RESID 137 (E): H 8.371 8.371 8.105 0.266 RESID 138 (K): N 118.299 118.299 114.616 3.683 RESID 138 (K): HA 4.910 4.910 3.829 1.081 RESID 138 (K): C 177.520 177.520 176.235 1.285 RESID 138 (K): CA 55.263 55.263 57.658 -2.395 RESID 138 (K): CB 35.856 35.856 31.822 4.034 RESID 138 (K): H 8.423 8.423 7.816 0.607 RESID 139 (R): N 123.393 123.393 121.254 2.139 RESID 139 (R): HA 5.260 5.260 4.825 0.435 RESID 139 (R): C 175.220 175.220 175.764 -0.544 RESID 139 (R): CA 54.803 54.803 55.218 -0.415 RESID 139 (R): CB 35.882 35.882 31.055 4.827 RESID 139 (R): H 8.655 8.655 8.385 0.270 RESID 140 (K): HA 4.929 4.929 4.684 0.245 RESID 140 (K): C 174.760 174.760 175.486 -0.726 RESID 140 (K): CA 55.507 55.507 55.388 0.119 RESID 140 (K): CB 35.856 35.856 32.646 3.210 RESID 140 (K): H 8.420 8.420 8.755 -0.335 RESID 141 (I): N 118.091 118.091 127.846 -9.755 RESID 141 (I): HA 5.385 5.385 4.130 1.255 RESID 141 (I): C 173.910 173.910 174.568 -0.658 RESID 141 (I): CA 58.544 58.544 61.419 -2.875 RESID 141 (I): CB 40.349 40.349 38.392 1.957 RESID 141 (I): H 8.837 8.837 8.911 -0.074 RESID 142 (F): N 125.366 125.366 130.293 -4.927 RESID 142 (F): HA 4.901 4.901 5.196 -0.295 RESID 142 (F): C 174.680 174.680 173.100 1.580 RESID 142 (F): CA 55.861 55.861 54.222 1.639 RESID 142 (F): CB 39.423 39.423 41.293 -1.870 RESID 142 (F): H 9.389 9.389 8.979 0.410 RESID 143 (V): N 123.641 123.641 130.367 -6.726 RESID 143 (V): HA 4.904 4.904 4.586 0.318 RESID 143 (V): C 174.780 174.780 174.336 0.444 RESID 143 (V): CA 61.262 61.262 60.316 0.947 RESID 143 (V): CB 33.464 33.464 32.834 0.631 RESID 143 (V): H 9.194 9.194 8.904 0.290 RESID 144 (A): N 131.115 131.115 130.237 0.878 RESID 144 (A): HA 5.314 5.314 5.246 0.068 RESID 144 (A): C 175.610 175.610 176.397 -0.787 RESID 144 (A): CA 49.848 49.848 50.040 -0.192 RESID 144 (A): CB 22.243 22.243 21.324 0.919 RESID 144 (A): H 9.148 9.148 7.953 1.195 RESID 145 (T): N 118.525 118.525 115.139 3.386 RESID 145 (T): HA 4.980 4.980 5.028 -0.048 RESID 145 (T): C 174.760 174.760 173.541 1.219 RESID 145 (T): CA 62.232 62.232 61.183 1.049 RESID 145 (T): CB 70.337 70.337 72.181 -1.844 RESID 145 (T): H 8.705 8.705 8.568 0.137 RESID 146 (E): N 128.082 128.082 127.789 0.293 RESID 146 (E): HA 4.148 4.148 3.953 0.195 RESID 146 (E): C 175.630 175.630 175.246 0.384 RESID 146 (E): CA 57.610 57.610 57.678 -0.068 RESID 146 (E): CB 30.350 30.350 30.228 0.122 RESID 146 (E): H 9.217 9.217 8.498 0.719 RESID 147 (V): N 124.620 124.620 125.657 -1.037 RESID 147 (V): HA 4.252 4.252 4.472 -0.220 RESID 147 (V): C 174.650 174.650 174.650 0.000 RESID 147 (V): CA 61.006 61.006 59.997 1.009 RESID 147 (V): CB 33.785 33.785 35.191 -1.406 RESID 147 (V): H 8.184 8.184 8.475 -0.291 N HA C CA CB H RESID 3 (A): -1.449 -0.144 1.194 0.473 0.593 -0.237 RESID 4 (K): -2.442 -0.049 ----- 0.664 -0.705 0.417 RESID 5 (P): ----- 0.156 -0.517 -0.094 0.298 ----- RESID 6 (Q): -2.165 -0.022 1.309 0.121 0.494 0.156 RESID 7 (I): 3.012 -0.271 ----- 1.391 0.581 0.042 RESID 8 (P): ----- -0.244 1.253 2.032 0.021 ----- RESID 9 (K): 5.223 0.221 2.373 -0.950 2.109 0.179 RESID 10 (D): -0.381 -0.114 0.537 0.217 -1.793 -0.785 RESID 11 (K): 6.954 -0.451 -0.220 1.427 -0.834 0.111 RESID 12 (S): -3.227 -0.180 -0.415 0.120 0.992 -0.338 RESID 13 (K): 2.343 0.050 -1.036 -0.374 0.130 -0.033 RESID 14 (V): -2.746 -1.132 1.435 3.208 -0.347 -0.738 RESID 15 (A): -1.000 -0.356 0.870 0.039 0.448 0.892 RESID 16 (G): 0.994 ----- -1.334 0.214 ----- 0.207 RESID 17 (Y): -1.778 0.390 -0.037 -0.173 1.175 0.324 RESID 18 (I): -3.178 0.405 -1.292 -1.818 2.332 0.888 RESID 19 (E): -3.439 0.326 0.387 -0.620 1.985 0.017 RESID 20 (I): -4.398 -0.002 ----- 0.201 0.478 -0.448 RESID 21 (P): ----- 0.252 1.622 0.339 0.163 ----- RESID 22 (D): 0.055 -0.016 -0.548 0.342 -0.144 0.986 RESID 23 (A): -1.423 0.107 -0.423 -0.588 2.237 0.167 RESID 24 (D): 1.371 0.041 -0.422 0.348 0.415 0.411 RESID 25 (I): -2.474 0.118 1.737 0.354 0.240 -1.107 RESID 26 (K): 6.039 0.274 0.109 1.013 0.363 0.732 RESID 27 (E): 3.307 0.375 ----- -0.523 3.802 1.012 RESID 28 (P): ----- 0.278 -1.262 -0.725 0.671 ----- RESID 29 (V): -2.795 0.345 -0.058 -1.199 1.776 -0.352 RESID 30 (Y): -0.233 -0.310 ----- 1.786 -1.308 0.560 RESID 31 (P): ----- -0.261 -1.644 1.416 -0.055 ----- RESID 32 (G): -0.848 ----- 1.032 0.083 ----- 0.686 RESID 33 (P): ----- -0.437 -0.281 -0.756 2.513 ----- RESID 34 (A): -0.171 0.012 -0.454 -1.329 -0.591 -0.548 RESID 35 (T): -1.281 -0.112 ----- 1.584 -1.669 0.033 RESID 36 (P): ----- -0.099 1.150 1.392 -0.292 ----- RESID 37 (E): -2.210 -0.152 0.261 0.946 -0.147 -0.167 RESID 38 (Q): 3.998 0.414 0.394 -0.558 0.063 0.063 RESID 39 (L): 0.792 0.074 1.267 0.651 -0.655 0.234 RESID 40 (N): -0.774 0.079 1.125 0.353 -0.549 -0.176 RESID 41 (R): 3.014 -0.216 -0.152 0.524 -1.801 0.122 RESID 42 (G): 1.481 ----- -0.940 0.973 ----- -0.007 RESID 43 (V): -4.907 -1.087 1.169 2.318 -3.639 -0.170 RESID 44 (S): -5.850 0.075 -0.350 1.679 2.624 -0.216 RESID 45 (F): -0.263 0.314 -0.781 -0.370 -0.764 -0.264 RESID 46 (A): -3.791 -0.375 1.892 1.140 -1.027 -1.081 RESID 47 (E): -1.882 0.098 0.428 -0.448 2.940 1.139 RESID 48 (E): 3.422 -0.549 -0.816 -0.094 0.527 0.550 RESID 49 (N): -1.216 0.493 -0.382 -0.827 -0.713 -0.140 RESID 50 (E): 0.797 0.040 -1.311 -0.843 0.230 -1.807 RESID 51 (S): 4.532 0.035 0.870 -1.823 0.840 1.326 RESID 52 (L): -1.718 -0.231 0.359 0.576 -2.247 0.488 RESID 53 (D): 1.648 0.142 0.550 0.362 1.094 0.358 RESID 54 (D): 3.892 -0.406 0.711 2.443 -2.128 -0.279 RESID 55 (Q): 2.043 -0.297 -0.191 2.936 -2.983 ----- RESID 56 (N): -3.995 0.342 0.606 -1.958 -0.624 0.852 RESID 57 (I): 4.427 -0.096 0.164 0.682 -1.379 0.379 RESID 58 (S): 1.014 0.556 0.794 0.998 -0.236 -1.329 RESID 59 (I): 3.161 -0.349 -1.542 1.158 1.716 0.161 RESID 60 (A): 0.938 0.743 -1.419 -0.537 1.166 -0.025 RESID 61 (G): -7.853 ----- -0.142 -0.447 ----- -1.014 RESID 62 (H): -1.769 -1.499 0.938 3.094 -1.022 1.274 RESID 63 (T): 10.973 0.075 -0.114 -1.650 -3.124 ----- RESID 64 (F): 8.772 0.378 0.603 -2.004 -0.191 0.505 RESID 65 (I): 1.469 0.086 0.629 -0.297 0.246 0.557 RESID 66 (D): -3.321 -0.066 0.462 -0.088 0.191 0.190 RESID 67 (R): -4.150 0.694 -1.427 -2.471 4.239 -0.657 RESID 68 (P): ----- -0.180 -0.810 0.205 -0.020 ----- RESID 69 (N): 0.365 0.287 -0.482 -0.533 1.577 -0.262 RESID 70 (Y): 1.793 0.270 0.519 -2.101 0.756 -0.024 RESID 71 (Q): 12.275 -1.224 -0.942 5.923 -5.898 1.819 RESID 72 (F): 2.540 0.261 -0.789 -6.361 -0.099 -0.195 RESID 73 (T): 5.441 0.003 0.488 2.310 0.977 0.500 RESID 74 (N): -0.678 0.168 0.865 0.176 0.534 2.077 RESID 75 (L): -0.089 -0.703 -1.138 1.028 -0.933 -0.222 RESID 76 (K): -5.966 0.147 -0.972 -0.237 -0.028 -0.718 RESID 77 (A): 2.064 -0.061 1.358 0.962 0.677 0.242 RESID 78 (A): 0.026 -0.320 -1.174 0.615 -1.961 0.772 RESID 79 (K): 0.125 -0.133 0.014 -0.879 1.543 -0.075 RESID 80 (K): -0.139 -0.734 0.859 1.297 -0.410 -0.143 RESID 81 (G): 8.821 ----- 0.745 0.946 ----- 1.233 RESID 82 (S): 2.219 -0.209 1.101 3.687 -1.069 0.850 RESID 83 (M): -1.758 0.537 1.704 -0.651 -1.407 0.267 RESID 84 (V): -7.184 0.151 -1.043 -1.016 3.280 -0.196 RESID 85 (Y): -4.366 0.152 -0.470 -1.105 0.341 -0.065 RESID 86 (F): -0.462 0.576 -0.373 -2.081 0.848 -0.073 RESID 87 (K): 0.865 0.246 -0.175 0.131 0.222 0.185 RESID 88 (V): -1.930 -0.116 0.035 -0.327 2.495 -0.609 RESID 89 (G): -1.717 ----- 0.686 0.634 ----- 0.583 RESID 90 (N): 2.162 0.015 1.013 0.197 -1.555 0.621 RESID 91 (E): 0.142 -0.012 0.463 0.609 0.877 0.926 RESID 92 (T): 1.657 -0.133 -0.215 1.310 -0.102 0.193 RESID 93 (R): 2.924 0.018 -1.087 2.120 1.672 0.176 RESID 94 (K): -0.523 0.019 -0.728 -0.079 1.905 -0.167 RESID 95 (Y): -3.129 -0.167 -1.226 -1.592 1.127 -0.192 RESID 96 (K): -1.218 -0.140 0.337 0.529 0.902 0.024 RESID 97 (M): -0.994 -0.551 -0.253 1.261 2.246 0.310 RESID 98 (T): 5.761 0.326 -1.584 -1.215 1.622 1.729 RESID 99 (S): -1.187 -0.128 ----- 0.813 0.166 -0.187 RESID 100 (I): -1.557 -0.234 1.016 0.203 1.315 -0.595 RESID 101 (R): -1.403 -0.025 -0.019 1.629 -1.186 -0.053 RESID 102 (D): 1.909 -0.247 0.436 1.301 -1.418 0.039 RESID 103 (V): 8.692 0.125 ----- 0.855 -0.597 0.247 RESID 105 (P): ----- -0.019 ----- -0.137 0.689 ----- RESID 106 (T): -13.466 -0.144 2.140 -1.320 -1.042 -1.599 RESID 107 (D): 6.977 0.118 1.849 1.036 -3.449 -0.223 RESID 108 (V): 0.163 -0.466 1.551 -0.083 -1.198 -0.340 RESID 109 (E): ----- -0.187 -0.432 2.435 -0.996 0.350 RESID 110 (V): 1.158 -0.215 1.181 1.141 0.259 -0.102 RESID 111 (L): 2.879 -0.514 2.194 0.706 -1.074 ----- RESID 112 (D): 1.116 -0.148 1.317 0.952 -0.723 -0.929 RESID 113 (E): 0.081 0.136 1.703 0.124 0.956 0.714 RESID 114 (Q): -0.548 -0.101 0.031 -1.572 -0.991 -0.107 RESID 115 (K): -2.789 -0.556 ----- 2.419 -0.056 -0.452 RESID 116 (G): -1.635 ----- 0.051 0.359 ----- 0.119 RESID 117 (K): -6.545 0.081 -0.251 -0.106 -0.422 -0.357 RESID 118 (D): -0.625 0.022 0.152 -0.388 -0.088 -0.371 RESID 119 (K): 0.896 0.171 0.406 1.681 1.766 0.383 RESID 120 (Q): -6.038 0.723 -0.242 0.202 4.253 1.568 RESID 121 (L): -7.038 0.399 -0.012 -0.965 2.674 1.077 RESID 122 (T): -2.097 -0.051 0.013 0.347 0.357 0.063 RESID 123 (L): -2.649 0.423 0.319 -0.788 -1.775 0.440 RESID 124 (I): -2.768 0.665 1.808 0.627 5.973 0.114 RESID 125 (T): -8.590 0.557 1.451 -3.206 2.328 0.232 RESID 126 (C): -6.406 -0.381 -0.369 -2.367 11.190 -0.876 RESID 127 (D): -5.016 0.369 -1.185 -1.879 3.115 0.061 RESID 128 (D): -0.480 -0.491 -0.565 0.912 -2.889 0.772 RESID 129 (Y): 2.080 -0.872 1.053 2.152 -3.084 0.032 RESID 130 (N): 3.438 -0.018 -0.487 -2.085 -0.298 -0.455 RESID 131 (E): -2.232 -0.449 1.022 -0.533 -0.356 0.084 RESID 132 (K): 2.394 -0.144 2.948 1.579 -2.172 0.215 RESID 133 (T): -7.207 0.092 2.557 -0.440 0.366 -0.723 RESID 134 (G): 1.474 ----- 0.385 -0.629 ----- -0.168 RESID 135 (V): -1.544 0.038 0.027 0.463 1.317 -0.750 RESID 136 (W): 1.589 -0.423 -0.164 -0.677 -0.926 0.107 RESID 137 (E): 3.908 0.034 -0.326 1.102 0.708 0.266 RESID 138 (K): 3.683 1.081 1.285 -2.395 4.034 0.607 RESID 139 (R): 2.139 0.435 -0.544 -0.415 4.827 0.270 RESID 140 (K): ----- 0.245 -0.726 0.119 3.210 -0.335 RESID 141 (I): -9.755 1.255 -0.658 -2.875 1.957 -0.074 RESID 142 (F): -4.927 -0.295 1.580 1.639 -1.870 0.410 RESID 143 (V): -6.726 0.318 0.444 0.947 0.631 0.290 RESID 144 (A): 0.878 0.068 -0.787 -0.192 0.919 1.195 RESID 145 (T): 3.386 -0.048 1.219 1.049 -1.844 0.137 RESID 146 (E): 0.293 0.195 0.384 -0.068 0.122 0.719 RESID 147 (V): -1.037 -0.220 0.000 1.009 -1.406 -0.291 DATA CS_STAT_INFO N RMS: 3.996 ppm Count: 133 Average Difference: 0.222 +/- 4.005 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 153 Average Difference: 0.037 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 135 Average Difference: -0.211 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 145 Average Difference: -0.183 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 2.019 ppm Count: 137 Average Difference: -0.311 +/- 2.002 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 132 Average Difference: -0.115 +/- 0.639 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.557 -0.189 RESID 2 (Q): C 175.240 175.240 174.788 0.452 RESID 2 (Q): CA 55.688 55.688 55.411 0.277 RESID 2 (Q): CB 29.642 29.642 29.203 0.439 RESID 3 (A): N 126.679 126.679 128.298 -1.619 RESID 3 (A): HA 4.311 4.311 4.471 -0.160 RESID 3 (A): C 177.330 177.330 176.790 0.540 RESID 3 (A): CA 52.309 52.309 51.807 0.501 RESID 3 (A): CB 19.368 19.368 19.564 -0.196 RESID 3 (A): H 8.499 8.499 8.433 0.066 RESID 4 (K): N 122.322 122.322 123.750 -1.428 RESID 4 (K): HA 4.563 4.563 4.663 -0.100 RESID 4 (K): CA 54.090 54.090 53.211 0.879 RESID 4 (K): CB 32.376 32.376 32.389 -0.013 RESID 4 (K): H 8.319 8.319 8.341 -0.022 RESID 5 (P): HA 4.440 4.440 4.320 0.120 RESID 5 (P): C 175.750 175.750 176.328 -0.578 RESID 5 (P): CA 63.027 63.027 63.153 -0.126 RESID 5 (P): CB 32.097 32.097 31.875 0.222 RESID 6 (Q): N 118.538 118.538 118.445 0.093 RESID 6 (Q): HA 4.575 4.575 4.483 0.092 RESID 6 (Q): C 175.530 175.530 173.432 2.098 RESID 6 (Q): CA 54.046 54.046 54.459 -0.413 RESID 6 (Q): CB 32.079 32.079 30.669 1.410 RESID 6 (Q): H 8.300 8.300 7.908 0.392 RESID 7 (I): N 125.023 125.023 120.629 4.394 RESID 7 (I): HA 4.251 4.251 4.488 -0.237 RESID 7 (I): CA 60.105 60.105 58.312 1.793 RESID 7 (I): CB 38.994 38.994 38.146 0.848 RESID 7 (I): H 8.583 8.583 8.393 0.190 RESID 8 (P): HA 4.259 4.259 4.680 -0.421 RESID 8 (P): C 176.970 176.970 175.690 1.280 RESID 8 (P): CA 64.933 64.933 62.391 2.542 RESID 8 (P): CB 32.197 32.197 32.672 -0.475 RESID 9 (K): N 119.660 119.660 114.515 5.145 RESID 9 (K): HA 4.270 4.270 4.478 -0.208 RESID 9 (K): C 177.250 177.250 175.405 1.845 RESID 9 (K): CA 56.435 56.435 55.900 0.535 RESID 9 (K): CB 32.530 32.530 32.794 -0.265 RESID 9 (K): H 8.225 8.225 8.157 0.068 RESID 10 (D): N 118.815 118.815 121.025 -2.210 RESID 10 (D): HA 4.604 4.604 4.806 -0.202 RESID 10 (D): C 176.650 176.650 176.192 0.458 RESID 10 (D): CA 53.190 53.190 52.787 0.403 RESID 10 (D): CB 41.349 41.349 42.837 -1.488 RESID 10 (D): H 7.431 7.431 7.739 -0.308 RESID 11 (K): N 124.165 124.165 120.121 4.044 RESID 11 (K): HA 3.907 3.907 4.310 -0.403 RESID 11 (K): C 175.770 175.770 176.998 -1.228 RESID 11 (K): CA 58.103 58.103 57.442 0.661 RESID 11 (K): CB 31.758 31.758 32.852 -1.093 RESID 11 (K): H 8.493 8.493 8.528 -0.035 RESID 12 (S): N 111.394 111.394 112.458 -1.064 RESID 12 (S): HA 4.303 4.303 4.486 -0.183 RESID 12 (S): C 174.080 174.080 173.756 0.324 RESID 12 (S): CA 58.527 58.527 58.108 0.419 RESID 12 (S): CB 64.762 64.762 63.341 1.421 RESID 12 (S): H 8.678 8.678 8.195 0.483 RESID 13 (K): N 124.407 124.407 122.954 1.453 RESID 13 (K): HA 4.517 4.517 4.510 0.007 RESID 13 (K): C 174.050 174.050 174.752 -0.702 RESID 13 (K): CA 54.713 54.713 54.641 0.073 RESID 13 (K): CB 33.820 33.820 33.142 0.678 RESID 13 (K): H 7.620 7.620 7.443 0.177 RESID 14 (V): N 119.792 119.792 125.920 -6.128 RESID 14 (V): HA 2.900 2.900 3.938 -1.038 RESID 14 (V): C 176.720 176.720 175.248 1.472 RESID 14 (V): CA 63.991 63.991 60.948 3.043 RESID 14 (V): CB 32.697 32.697 31.813 0.884 RESID 14 (V): H 7.821 7.821 8.665 -0.844 RESID 15 (A): N 128.347 128.347 130.601 -2.254 RESID 15 (A): HA 4.401 4.401 4.288 0.113 RESID 15 (A): C 176.960 176.960 176.308 0.652 RESID 15 (A): CA 52.340 52.340 52.757 -0.417 RESID 15 (A): CB 21.979 21.979 19.876 2.103 RESID 15 (A): H 9.307 9.307 7.629 1.678 RESID 16 (G): N 104.404 104.404 103.288 1.116 RESID 16 (G): C 170.170 170.170 171.468 -1.298 RESID 16 (G): CA 45.522 45.522 45.092 0.430 RESID 16 (G): H 7.405 7.405 7.060 0.345 RESID 17 (Y): N 117.528 117.528 119.909 -2.381 RESID 17 (Y): HA 5.285 5.285 4.811 0.474 RESID 17 (Y): C 174.370 174.370 174.286 0.084 RESID 17 (Y): CA 57.439 57.439 57.652 -0.213 RESID 17 (Y): CB 42.924 42.924 42.040 0.884 RESID 17 (Y): H 8.917 8.917 9.025 -0.108 RESID 18 (I): N 123.131 123.131 126.750 -3.619 RESID 18 (I): HA 5.575 5.575 5.123 0.452 RESID 18 (I): C 172.860 172.860 174.494 -1.634 RESID 18 (I): CA 57.480 57.480 59.709 -2.229 RESID 18 (I): CB 42.581 42.581 39.840 2.740 RESID 18 (I): H 9.468 9.468 8.251 1.217 RESID 19 (E): N 126.401 126.401 130.538 -4.137 RESID 19 (E): HA 5.481 5.481 5.316 0.165 RESID 19 (E): C 175.910 175.910 175.632 0.278 RESID 19 (E): CA 54.340 54.340 54.971 -0.631 RESID 19 (E): CB 33.870 33.870 31.587 2.283 RESID 19 (E): H 9.336 9.336 9.552 -0.216 RESID 20 (I): N 121.571 121.571 126.083 -4.512 RESID 20 (I): HA 4.995 4.995 4.945 0.050 RESID 20 (I): CA 58.423 58.423 58.159 0.264 RESID 20 (I): CB 39.658 39.658 39.365 0.293 RESID 20 (I): H 8.791 8.791 9.335 -0.544 RESID 21 (P): HA 4.597 4.597 4.332 0.265 RESID 21 (P): C 180.260 180.260 178.639 1.621 RESID 21 (P): CA 66.040 66.040 65.444 0.596 RESID 21 (P): CB 32.103 32.103 31.939 0.164 RESID 22 (D): N 118.233 118.233 118.963 -0.730 RESID 22 (D): HA 4.430 4.430 4.441 -0.011 RESID 22 (D): C 175.920 175.920 176.479 -0.559 RESID 22 (D): CA 56.904 56.904 56.565 0.339 RESID 22 (D): CB 40.129 40.129 40.074 0.055 RESID 22 (D): H 9.847 9.847 8.693 1.154 RESID 23 (A): N 117.465 117.465 118.560 -1.095 RESID 23 (A): HA 4.514 4.514 4.379 0.135 RESID 23 (A): C 175.850 175.850 176.359 -0.509 RESID 23 (A): CA 50.045 50.045 50.816 -0.771 RESID 23 (A): CB 21.971 21.971 20.003 1.968 RESID 23 (A): H 7.499 7.499 7.353 0.146 RESID 24 (D): N 119.319 119.319 117.420 1.899 RESID 24 (D): HA 4.317 4.317 4.276 0.041 RESID 24 (D): C 174.610 174.610 175.407 -0.797 RESID 24 (D): CA 55.609 55.609 55.217 0.392 RESID 24 (D): CB 39.919 39.919 39.976 -0.057 RESID 24 (D): H 8.103 8.103 7.691 0.412 RESID 25 (I): N 116.375 116.375 119.771 -3.396 RESID 25 (I): HA 4.414 4.414 4.041 0.373 RESID 25 (I): C 176.540 176.540 174.364 2.176 RESID 25 (I): CA 60.980 60.980 61.154 -0.174 RESID 25 (I): CB 40.753 40.753 37.430 3.323 RESID 25 (I): H 7.081 7.081 7.756 -0.675 RESID 26 (K): N 133.878 133.878 128.488 5.390 RESID 26 (K): HA 5.072 5.072 4.963 0.109 RESID 26 (K): C 175.010 175.010 175.639 -0.629 RESID 26 (K): CA 56.936 56.936 55.019 1.917 RESID 26 (K): CB 33.730 33.730 33.446 0.284 RESID 26 (K): H 9.440 9.440 8.431 1.009 RESID 27 (E): N 123.836 123.836 120.253 3.583 RESID 27 (E): HA 5.242 5.242 4.818 0.424 RESID 27 (E): CA 52.440 52.440 52.798 -0.358 RESID 27 (E): CB 34.397 34.397 30.328 4.069 RESID 27 (E): H 8.941 8.941 7.632 1.309 RESID 28 (P): HA 4.269 4.269 3.418 0.851 RESID 28 (P): C 174.590 174.590 175.616 -1.026 RESID 28 (P): CA 61.601 61.601 62.596 -0.995 RESID 28 (P): CB 32.693 32.693 31.860 0.833 RESID 29 (V): N 120.301 120.301 120.933 -0.632 RESID 29 (V): HA 4.224 4.224 4.211 0.013 RESID 29 (V): C 174.930 174.930 174.832 0.098 RESID 29 (V): CA 60.019 60.019 61.240 -1.221 RESID 29 (V): CB 33.542 33.542 32.647 0.895 RESID 29 (V): H 8.235 8.235 8.089 0.146 RESID 30 (Y): N 127.543 127.543 125.458 2.085 RESID 30 (Y): HA 4.657 4.657 5.266 -0.609 RESID 30 (Y): CA 57.678 57.678 54.935 2.743 RESID 30 (Y): CB 38.442 38.442 39.008 -0.566 RESID 30 (Y): H 9.292 9.292 9.312 -0.020 RESID 31 (P): HA 4.501 4.501 4.278 0.223 RESID 31 (P): C 174.470 174.470 176.275 -1.805 RESID 31 (P): CA 63.901 63.901 62.004 1.897 RESID 31 (P): CB 33.651 33.651 32.354 1.297 RESID 32 (G): N 106.993 106.993 106.605 0.388 RESID 32 (G): C 172.720 172.720 171.805 0.915 RESID 32 (G): CA 44.575 44.575 44.568 0.007 RESID 32 (G): H 8.701 8.701 8.369 0.332 RESID 33 (P): HA 4.037 4.037 4.537 -0.500 RESID 33 (P): C 176.030 176.030 176.551 -0.521 RESID 33 (P): CA 61.581 61.581 62.824 -1.243 RESID 33 (P): CB 35.019 35.019 32.410 2.608 RESID 34 (A): N 123.690 123.690 128.569 -4.879 RESID 34 (A): HA 4.280 4.280 4.482 -0.202 RESID 34 (A): C 176.520 176.520 177.309 -0.789 RESID 34 (A): CA 51.693 51.693 52.557 -0.864 RESID 34 (A): CB 17.899 17.899 18.493 -0.594 RESID 34 (A): H 7.422 7.422 8.631 -1.209 RESID 35 (T): N 113.816 113.816 115.777 -1.961 RESID 35 (T): HA 4.673 4.673 4.720 -0.047 RESID 35 (T): CA 59.592 59.592 59.205 0.387 RESID 35 (T): CB 68.387 68.387 69.407 -1.020 RESID 35 (T): H 7.732 7.732 7.806 -0.074 RESID 36 (P): HA 4.219 4.219 4.250 -0.031 RESID 36 (P): C 178.690 178.690 178.574 0.116 RESID 36 (P): CA 66.303 66.303 65.356 0.947 RESID 36 (P): CB 31.644 31.644 31.844 -0.200 RESID 37 (E): N 114.969 114.969 116.289 -1.320 RESID 37 (E): HA 3.994 3.994 3.990 0.004 RESID 37 (E): C 178.900 178.900 178.274 0.626 RESID 37 (E): CA 59.839 59.839 59.248 0.591 RESID 37 (E): CB 29.269 29.269 28.915 0.354 RESID 37 (E): H 8.375 8.375 8.844 -0.469 RESID 38 (Q): N 122.421 122.421 116.970 5.451 RESID 38 (Q): HA 4.414 4.414 4.014 0.400 RESID 38 (Q): C 178.920 178.920 178.469 0.451 RESID 38 (Q): CA 57.879 57.879 58.053 -0.174 RESID 38 (Q): CB 29.175 29.175 29.201 -0.026 RESID 38 (Q): H 7.766 7.766 7.549 0.217 RESID 39 (L): N 117.740 117.740 119.273 -1.533 RESID 39 (L): HA 4.669 4.669 4.479 0.190 RESID 39 (L): C 178.720 178.720 178.581 0.139 RESID 39 (L): CA 56.031 56.031 56.559 -0.529 RESID 39 (L): CB 41.341 41.341 41.701 -0.360 RESID 39 (L): H 8.370 8.370 7.767 0.603 RESID 40 (N): N 115.479 115.479 115.816 -0.337 RESID 40 (N): HA 4.626 4.626 4.190 0.436 RESID 40 (N): C 177.680 177.680 176.204 1.476 RESID 40 (N): CA 54.958 54.958 54.719 0.239 RESID 40 (N): CB 38.560 38.560 38.430 0.130 RESID 40 (N): H 7.433 7.433 7.863 -0.430 RESID 41 (R): N 121.156 121.156 115.928 5.228 RESID 41 (R): HA 3.960 3.960 4.378 -0.418 RESID 41 (R): C 176.820 176.820 176.065 0.755 RESID 41 (R): CA 58.090 58.090 55.339 2.751 RESID 41 (R): CB 29.361 29.361 31.557 -2.196 RESID 41 (R): H 7.729 7.729 7.570 0.159 RESID 42 (G): N 105.805 105.805 105.531 0.274 RESID 42 (G): C 171.230 171.230 172.574 -1.344 RESID 42 (G): CA 46.084 46.084 45.634 0.450 RESID 42 (G): H 7.796 7.796 7.788 0.008 RESID 43 (V): N 117.074 117.074 122.276 -5.202 RESID 43 (V): HA 3.742 3.742 4.559 -0.817 RESID 43 (V): C 175.310 175.310 175.236 0.074 RESID 43 (V): CA 63.294 63.294 62.045 1.249 RESID 43 (V): CB 29.968 29.968 32.555 -2.587 RESID 43 (V): H 8.417 8.417 7.927 0.490 RESID 44 (S): N 117.433 117.433 119.735 -2.302 RESID 44 (S): HA 5.469 5.469 5.575 -0.106 RESID 44 (S): C 173.830 173.830 174.327 -0.497 RESID 44 (S): CA 57.576 57.576 55.823 1.753 RESID 44 (S): CB 68.363 68.363 65.555 2.808 RESID 44 (S): H 8.076 8.076 8.501 -0.425 RESID 45 (F): N 120.559 120.559 122.568 -2.009 RESID 45 (F): HA 4.844 4.844 4.840 0.004 RESID 45 (F): C 175.380 175.380 175.516 -0.136 RESID 45 (F): CA 59.256 59.256 56.886 2.370 RESID 45 (F): CB 38.173 38.173 40.473 -2.300 RESID 45 (F): H 7.763 7.763 8.200 -0.437 RESID 46 (A): N 120.994 120.994 120.296 0.698 RESID 46 (A): HA 3.851 3.851 4.628 -0.777 RESID 46 (A): C 179.960 179.960 176.797 3.163 RESID 46 (A): CA 55.518 55.518 51.881 3.637 RESID 46 (A): CB 18.536 18.536 20.207 -1.671 RESID 46 (A): H 7.802 7.802 8.707 -0.905 RESID 47 (E): N 115.261 115.261 119.241 -3.980 RESID 47 (E): HA 4.641 4.641 4.460 0.181 RESID 47 (E): C 176.610 176.610 176.615 -0.005 RESID 47 (E): CA 54.572 54.572 54.763 -0.191 RESID 47 (E): CB 33.717 33.717 30.600 3.117 RESID 47 (E): H 9.045 9.045 7.915 1.130 RESID 48 (E): N 122.843 122.843 118.356 4.487 RESID 48 (E): HA 3.605 3.605 4.459 -0.854 RESID 48 (E): C 176.260 176.260 175.892 0.368 RESID 48 (E): CA 58.659 58.659 56.215 2.444 RESID 48 (E): CB 30.345 30.345 30.032 0.313 RESID 48 (E): H 9.220 9.220 8.749 0.471 RESID 49 (N): N 114.278 114.278 117.845 -3.567 RESID 49 (N): HA 4.813 4.813 4.840 -0.027 RESID 49 (N): C 174.530 174.530 174.351 0.179 RESID 49 (N): CA 52.322 52.322 52.625 -0.303 RESID 49 (N): CB 37.179 37.179 41.023 -3.844 RESID 49 (N): H 8.288 8.288 7.562 0.726 RESID 50 (E): N 120.295 120.295 117.549 2.746 RESID 50 (E): HA 4.248 4.248 4.498 -0.250 RESID 50 (E): C 173.650 173.650 175.803 -2.153 RESID 50 (E): CA 55.656 55.656 55.872 -0.216 RESID 50 (E): CB 29.497 29.497 29.843 -0.346 RESID 50 (E): H 6.604 6.604 8.707 -2.103 RESID 51 (S): N 120.204 120.204 118.053 2.151 RESID 51 (S): HA 4.711 4.711 4.784 -0.073 RESID 51 (S): C 174.920 174.920 174.888 0.032 RESID 51 (S): CA 55.810 55.810 57.328 -1.518 RESID 51 (S): CB 65.607 65.607 62.921 2.686 RESID 51 (S): H 9.595 9.595 8.365 1.230 RESID 52 (L): N 123.411 123.411 123.416 -0.005 RESID 52 (L): HA 4.295 4.295 4.614 -0.319 RESID 52 (L): C 177.180 177.180 177.382 -0.202 RESID 52 (L): CA 55.921 55.921 55.904 0.017 RESID 52 (L): CB 40.169 40.169 41.472 -1.303 RESID 52 (L): H 8.778 8.778 8.289 0.489 RESID 53 (D): N 118.958 118.958 117.693 1.265 RESID 53 (D): HA 4.867 4.867 4.705 0.162 RESID 53 (D): C 176.010 176.010 175.834 0.176 RESID 53 (D): CA 54.281 54.281 53.960 0.321 RESID 53 (D): CB 41.950 41.950 41.476 0.474 RESID 53 (D): H 8.261 8.261 8.289 -0.028 RESID 54 (D): N 122.643 122.643 119.450 3.193 RESID 54 (D): HA 4.392 4.392 4.634 -0.242 RESID 54 (D): C 176.670 176.670 176.662 0.008 RESID 54 (D): CA 55.256 55.256 54.038 1.218 RESID 54 (D): CB 40.519 40.519 42.252 -1.733 RESID 54 (D): H 7.326 7.326 7.597 -0.271 RESID 55 (Q): N 119.949 119.949 117.123 2.826 RESID 55 (Q): HA 3.992 3.992 4.317 -0.325 RESID 55 (Q): C 175.280 175.280 175.847 -0.567 RESID 55 (Q): CA 59.550 59.550 57.566 1.984 RESID 55 (Q): CB 26.428 26.428 29.927 -3.499 RESID 56 (N): N 115.264 115.264 117.293 -2.029 RESID 56 (N): HA 5.094 5.094 5.095 -0.001 RESID 56 (N): C 175.060 175.060 173.861 1.199 RESID 56 (N): CA 51.118 51.118 51.151 -0.033 RESID 56 (N): CB 38.460 38.460 38.568 -0.108 RESID 56 (N): H 9.272 9.272 8.181 1.091 RESID 57 (I): N 132.871 132.871 123.437 9.434 RESID 57 (I): HA 4.276 4.276 4.171 0.105 RESID 57 (I): C 174.360 174.360 175.811 -1.451 RESID 57 (I): CA 61.017 61.017 60.378 0.639 RESID 57 (I): CB 38.941 38.941 35.710 3.231 RESID 57 (I): H 8.140 8.140 7.423 0.717 RESID 58 (S): N 123.550 123.550 124.603 -1.053 RESID 58 (S): HA 5.809 5.809 4.727 1.082 RESID 58 (S): C 174.820 174.820 173.476 1.344 RESID 58 (S): CA 57.523 57.523 57.618 -0.095 RESID 58 (S): CB 64.172 64.172 62.948 1.224 RESID 58 (S): H 8.370 8.370 9.198 -0.828 RESID 59 (I): N 127.136 127.136 125.275 1.861 RESID 59 (I): HA 4.257 4.257 4.219 0.038 RESID 59 (I): C 172.420 172.420 173.915 -1.495 RESID 59 (I): CA 61.282 61.282 59.855 1.427 RESID 59 (I): CB 42.311 42.311 40.152 2.159 RESID 59 (I): H 9.283 9.283 8.448 0.835 RESID 60 (A): N 129.776 129.776 129.660 0.116 RESID 60 (A): HA 5.626 5.626 4.969 0.657 RESID 60 (A): C 174.470 174.470 176.619 -2.149 RESID 60 (A): CA 49.721 49.721 50.105 -0.384 RESID 60 (A): CB 22.858 22.858 20.085 2.773 RESID 60 (A): H 9.194 9.194 9.006 0.188 RESID 61 (G): N 102.548 102.548 109.932 -7.384 RESID 61 (G): C 171.770 171.770 172.997 -1.227 RESID 61 (G): CA 44.378 44.378 44.524 -0.146 RESID 61 (G): H 7.993 7.993 8.261 -0.268 RESID 62 (H): N 119.886 119.886 124.303 -4.417 RESID 62 (H): HA 4.648 4.648 4.903 -0.255 RESID 62 (H): C 175.030 175.030 175.083 -0.053 RESID 62 (H): CA 56.512 56.512 55.271 1.241 RESID 62 (H): CB 32.223 32.223 34.391 -2.168 RESID 62 (H): H 9.169 9.169 9.278 -0.109 RESID 63 (T): N 125.520 125.520 119.673 5.847 RESID 63 (T): HA 4.789 4.789 4.554 0.234 RESID 63 (T): C 172.790 172.790 173.787 -0.997 RESID 63 (T): CA 58.820 58.820 63.529 -4.708 RESID 63 (T): CB 68.221 68.221 69.395 -1.174 RESID 64 (F): N 125.400 125.400 127.129 -1.729 RESID 64 (F): HA 5.107 5.107 4.893 0.214 RESID 64 (F): C 175.960 175.960 175.784 0.176 RESID 64 (F): CA 55.653 55.653 57.251 -1.598 RESID 64 (F): CB 42.154 42.154 42.124 0.030 RESID 64 (F): H 8.787 8.787 8.643 0.144 RESID 65 (I): N 121.692 121.692 124.917 -3.225 RESID 65 (I): HA 3.997 3.997 3.761 0.236 RESID 65 (I): C 176.130 176.130 176.558 -0.428 RESID 65 (I): CA 63.293 63.293 63.785 -0.492 RESID 65 (I): CB 38.464 38.464 38.352 0.112 RESID 65 (I): H 8.731 8.731 9.088 -0.357 RESID 66 (D): N 117.254 117.254 120.399 -3.145 RESID 66 (D): HA 4.610 4.610 4.470 0.140 RESID 66 (D): C 175.730 175.730 176.240 -0.510 RESID 66 (D): CA 54.001 54.001 56.461 -2.460 RESID 66 (D): CB 40.467 40.467 41.311 -0.844 RESID 66 (D): H 8.432 8.432 8.600 -0.168 RESID 67 (R): N 119.705 119.705 117.560 2.145 RESID 67 (R): HA 4.862 4.862 4.930 -0.068 RESID 67 (R): C 172.710 172.710 174.836 -2.126 RESID 67 (R): CA 53.460 53.460 52.812 0.648 RESID 67 (R): CB 32.134 32.134 29.287 2.847 RESID 67 (R): H 7.789 7.789 8.397 -0.608 RESID 68 (P): HA 4.332 4.332 4.624 -0.292 RESID 68 (P): C 176.880 176.880 177.705 -0.825 RESID 68 (P): CA 64.468 64.468 65.107 -0.639 RESID 68 (P): CB 32.411 32.411 32.438 -0.027 RESID 69 (N): N 113.699 113.699 114.355 -0.656 RESID 69 (N): HA 4.872 4.872 4.620 0.252 RESID 69 (N): C 174.510 174.510 174.720 -0.210 RESID 69 (N): CA 53.187 53.187 53.957 -0.770 RESID 69 (N): CB 38.728 38.728 37.588 1.140 RESID 69 (N): H 8.485 8.485 8.708 -0.223 RESID 70 (Y): N 120.850 120.850 119.146 1.704 RESID 70 (Y): HA 4.673 4.673 4.377 0.296 RESID 70 (Y): C 175.380 175.380 174.448 0.932 RESID 70 (Y): CA 57.518 57.518 59.266 -1.748 RESID 70 (Y): CB 40.697 40.697 39.352 1.345 RESID 70 (Y): H 7.906 7.906 7.405 0.501 RESID 71 (Q): N 127.817 127.817 116.028 11.789 RESID 71 (Q): HA 3.020 3.020 4.302 -1.282 RESID 71 (Q): C 175.450 175.450 175.991 -0.541 RESID 71 (Q): CA 59.286 59.286 53.456 5.830 RESID 71 (Q): CB 25.185 25.185 31.720 -6.535 RESID 71 (Q): H 9.200 9.200 7.585 1.615 RESID 72 (F): N 121.430 121.430 116.762 4.668 RESID 72 (F): HA 5.064 5.064 4.689 0.375 RESID 72 (F): C 176.550 176.550 176.875 -0.325 RESID 72 (F): CA 52.341 52.341 58.434 -6.093 RESID 72 (F): CB 37.731 37.731 38.197 -0.466 RESID 72 (F): H 8.378 8.378 8.891 -0.513 RESID 73 (T): N 121.742 121.742 116.096 5.646 RESID 73 (T): HA 4.176 4.176 4.235 -0.059 RESID 73 (T): C 175.710 175.710 174.724 0.986 RESID 73 (T): CA 68.104 68.104 64.004 4.100 RESID 73 (T): CB 69.543 69.543 69.183 0.360 RESID 73 (T): H 8.853 8.853 7.525 1.328 RESID 74 (N): N 117.260 117.260 118.316 -1.056 RESID 74 (N): HA 5.081 5.081 4.783 0.298 RESID 74 (N): C 176.690 176.690 176.497 0.193 RESID 74 (N): CA 52.326 52.326 51.916 0.410 RESID 74 (N): CB 39.614 39.614 38.456 1.158 RESID 74 (N): H 9.807 9.807 7.561 2.246 RESID 75 (L): N 122.386 122.386 122.196 0.190 RESID 75 (L): HA 3.455 3.455 4.132 -0.677 RESID 75 (L): C 176.090 176.090 177.462 -1.372 RESID 75 (L): CA 57.548 57.548 56.862 0.686 RESID 75 (L): CB 41.058 41.058 41.962 -0.904 RESID 75 (L): H 7.781 7.781 7.437 0.344 RESID 76 (K): N 112.361 112.361 117.230 -4.869 RESID 76 (K): HA 4.299 4.299 4.085 0.214 RESID 76 (K): C 175.780 175.780 177.290 -1.510 RESID 76 (K): CA 57.627 57.627 58.292 -0.665 RESID 76 (K): CB 31.550 31.550 31.604 -0.054 RESID 76 (K): H 7.503 7.503 7.971 -0.468 RESID 77 (A): N 123.518 123.518 122.184 1.334 RESID 77 (A): HA 4.260 4.260 4.229 0.031 RESID 77 (A): C 178.480 178.480 177.488 0.992 RESID 77 (A): CA 53.030 53.030 52.565 0.465 RESID 77 (A): CB 19.412 19.412 19.065 0.347 RESID 77 (A): H 7.872 7.872 7.789 0.083 RESID 78 (A): N 120.458 120.458 120.195 0.263 RESID 78 (A): HA 4.088 4.088 4.251 -0.163 RESID 78 (A): C 174.780 174.780 176.185 -1.405 RESID 78 (A): CA 51.953 51.953 51.708 0.245 RESID 78 (A): CB 19.194 19.194 20.459 -1.265 RESID 78 (A): H 8.077 8.077 7.335 0.742 RESID 79 (K): N 116.811 116.811 117.341 -0.530 RESID 79 (K): HA 4.577 4.577 4.631 -0.054 RESID 79 (K): C 176.560 176.560 177.475 -0.915 RESID 79 (K): CA 54.039 54.039 54.800 -0.761 RESID 79 (K): CB 35.860 35.860 35.344 0.516 RESID 79 (K): H 8.397 8.397 7.933 0.464 RESID 80 (K): N 120.563 120.563 120.125 0.438 RESID 80 (K): HA 3.604 3.604 4.430 -0.826 RESID 80 (K): C 177.710 177.710 176.602 1.108 RESID 80 (K): CA 59.783 59.783 57.664 2.119 RESID 80 (K): CB 31.520 31.520 32.397 -0.877 RESID 80 (K): H 8.574 8.574 8.618 -0.044 RESID 81 (G): N 114.630 114.630 105.825 8.805 RESID 81 (G): C 174.530 174.530 174.175 0.355 RESID 81 (G): CA 45.080 45.080 43.829 1.251 RESID 81 (G): H 9.240 9.240 7.976 1.264 RESID 82 (S): N 119.022 119.022 116.900 2.122 RESID 82 (S): HA 4.285 4.285 4.557 -0.272 RESID 82 (S): C 173.990 173.990 173.318 0.672 RESID 82 (S): CA 61.863 61.863 59.198 2.665 RESID 82 (S): CB 63.409 63.409 64.552 -1.143 RESID 82 (S): H 8.610 8.610 7.726 0.884 RESID 83 (M): N 122.063 122.063 120.052 2.011 RESID 83 (M): HA 5.123 5.123 4.659 0.464 RESID 83 (M): C 176.200 176.200 174.632 1.568 RESID 83 (M): CA 53.772 53.772 54.273 -0.501 RESID 83 (M): CB 32.105 32.105 33.811 -1.706 RESID 83 (M): H 8.486 8.486 8.717 -0.231 RESID 84 (V): N 121.268 121.268 125.044 -3.776 RESID 84 (V): HA 4.438 4.438 4.161 0.277 RESID 84 (V): C 173.730 173.730 174.600 -0.870 RESID 84 (V): CA 60.769 60.769 61.626 -0.856 RESID 84 (V): CB 35.552 35.552 32.760 2.792 RESID 84 (V): H 8.784 8.784 9.001 -0.217 RESID 85 (Y): N 123.674 123.674 127.462 -3.788 RESID 85 (Y): HA 5.688 5.688 5.344 0.344 RESID 85 (Y): C 174.790 174.790 174.961 -0.171 RESID 85 (Y): CA 55.812 55.812 56.649 -0.837 RESID 85 (Y): CB 40.740 40.740 40.187 0.553 RESID 85 (Y): H 9.296 9.296 9.281 0.015 RESID 86 (F): N 125.339 125.339 125.956 -0.617 RESID 86 (F): HA 5.997 5.997 5.461 0.536 RESID 86 (F): C 173.530 173.530 173.885 -0.355 RESID 86 (F): CA 53.702 53.702 55.751 -2.049 RESID 86 (F): CB 42.873 42.873 41.749 1.124 RESID 86 (F): H 9.665 9.665 9.583 0.082 RESID 87 (K): N 130.196 130.196 129.510 0.686 RESID 87 (K): HA 5.163 5.163 5.403 -0.240 RESID 87 (K): C 175.040 175.040 175.035 0.005 RESID 87 (K): CA 55.362 55.362 54.462 0.900 RESID 87 (K): CB 34.381 34.381 34.687 -0.306 RESID 87 (K): H 9.434 9.434 9.216 0.218 RESID 88 (V): N 121.182 121.182 122.998 -1.816 RESID 88 (V): HA 4.374 4.374 4.612 -0.238 RESID 88 (V): C 175.770 175.770 175.748 0.022 RESID 88 (V): CA 59.360 59.360 60.176 -0.816 RESID 88 (V): CB 33.952 33.952 32.512 1.440 RESID 88 (V): H 8.072 8.072 8.629 -0.557 RESID 89 (G): N 115.699 115.699 117.441 -1.742 RESID 89 (G): C 175.140 175.140 173.939 1.201 RESID 89 (G): CA 47.237 47.237 46.961 0.276 RESID 89 (G): H 9.071 9.071 8.800 0.271 RESID 90 (N): N 124.843 124.843 122.518 2.325 RESID 90 (N): HA 4.790 4.790 4.747 0.043 RESID 90 (N): C 174.960 174.960 174.567 0.393 RESID 90 (N): CA 53.126 53.126 52.937 0.189 RESID 90 (N): CB 38.672 38.672 40.380 -1.708 RESID 90 (N): H 9.015 9.015 8.427 0.588 RESID 91 (E): N 121.207 121.207 121.346 -0.139 RESID 91 (E): HA 4.614 4.614 4.437 0.177 RESID 91 (E): C 175.740 175.740 175.376 0.364 RESID 91 (E): CA 55.763 55.763 56.288 -0.525 RESID 91 (E): CB 32.505 32.505 30.916 1.589 RESID 91 (E): H 8.459 8.459 7.850 0.609 RESID 92 (T): N 120.456 120.456 120.241 0.215 RESID 92 (T): HA 4.662 4.662 4.923 -0.261 RESID 92 (T): C 174.150 174.150 173.993 0.157 RESID 92 (T): CA 62.719 62.719 61.511 1.208 RESID 92 (T): CB 69.590 69.590 68.845 0.745 RESID 92 (T): H 8.755 8.755 8.546 0.209 RESID 93 (R): N 129.018 129.018 126.705 2.313 RESID 93 (R): HA 4.512 4.512 4.572 -0.060 RESID 93 (R): C 174.530 174.530 175.313 -0.783 RESID 93 (R): CA 56.040 56.040 55.227 0.813 RESID 93 (R): CB 32.703 32.703 32.019 0.684 RESID 93 (R): H 9.333 9.333 8.839 0.494 RESID 94 (K): N 122.361 122.361 122.609 -0.248 RESID 94 (K): HA 5.116 5.116 4.941 0.175 RESID 94 (K): C 174.680 174.680 175.472 -0.792 RESID 94 (K): CA 55.194 55.194 55.687 -0.492 RESID 94 (K): CB 35.582 35.582 33.953 1.629 RESID 94 (K): H 8.415 8.415 8.679 -0.264 RESID 95 (Y): N 119.716 119.716 121.731 -2.015 RESID 95 (Y): HA 5.068 5.068 5.392 -0.324 RESID 95 (Y): C 173.340 173.340 174.704 -1.364 RESID 95 (Y): CA 55.226 55.226 56.522 -1.296 RESID 95 (Y): CB 43.500 43.500 42.385 1.115 RESID 95 (Y): H 9.063 9.063 9.112 -0.049 RESID 96 (K): N 119.676 119.676 123.106 -3.430 RESID 96 (K): HA 5.110 5.110 5.101 0.009 RESID 96 (K): C 176.800 176.800 176.460 0.340 RESID 96 (K): CA 54.248 54.248 54.168 0.080 RESID 96 (K): CB 36.440 36.440 35.030 1.410 RESID 96 (K): H 8.997 8.997 8.298 0.699 RESID 97 (M): N 125.305 125.305 128.651 -3.346 RESID 97 (M): HA 4.566 4.566 4.886 -0.320 RESID 97 (M): C 176.090 176.090 176.595 -0.505 RESID 97 (M): CA 57.123 57.123 55.780 1.343 RESID 97 (M): CB 32.490 32.490 30.515 1.975 RESID 97 (M): H 9.234 9.234 9.024 0.210 RESID 98 (T): N 120.886 120.886 115.357 5.529 RESID 98 (T): HA 4.569 4.569 4.287 0.282 RESID 98 (T): C 173.850 173.850 175.588 -1.738 RESID 98 (T): CA 62.730 62.730 64.023 -1.293 RESID 98 (T): CB 70.844 70.844 69.242 1.602 RESID 98 (T): H 10.168 10.168 8.332 1.836 RESID 99 (S): N 115.211 115.211 118.751 -3.540 RESID 99 (S): HA 4.632 4.632 4.790 -0.158 RESID 99 (S): CA 58.227 58.227 57.951 0.276 RESID 99 (S): CB 64.728 64.728 64.741 -0.013 RESID 99 (S): H 7.853 7.853 8.033 -0.180 RESID 100 (I): N 125.517 125.517 125.596 -0.079 RESID 100 (I): HA 4.702 4.702 5.101 -0.399 RESID 100 (I): C 175.820 175.820 174.772 1.048 RESID 100 (I): CA 61.004 61.004 60.927 0.077 RESID 100 (I): CB 41.608 41.608 41.354 0.254 RESID 100 (I): H 8.117 8.117 8.826 -0.709 RESID 101 (R): N 124.429 124.429 126.050 -1.621 RESID 101 (R): HA 4.708 4.708 4.654 0.055 RESID 101 (R): C 173.570 173.570 173.827 -0.257 RESID 101 (R): CA 54.861 54.861 54.937 -0.076 RESID 101 (R): CB 33.844 33.844 33.688 0.156 RESID 101 (R): H 8.805 8.805 8.883 -0.078 RESID 102 (D): N 121.743 121.743 123.843 -2.100 RESID 102 (D): HA 5.265 5.265 5.544 -0.279 RESID 102 (D): C 175.910 175.910 175.386 0.524 RESID 102 (D): CA 54.192 54.192 52.705 1.487 RESID 102 (D): CB 42.057 42.057 40.950 1.107 RESID 102 (D): H 8.393 8.393 8.729 -0.336 RESID 103 (V): N 123.458 123.458 122.161 1.297 RESID 103 (V): HA 4.753 4.753 4.418 0.335 RESID 103 (V): CA 60.180 60.180 59.509 0.671 RESID 103 (V): CB 34.781 34.781 35.159 -0.378 RESID 103 (V): H 9.200 9.200 7.940 1.260 RESID 105 (P): HA 4.388 4.388 4.427 -0.039 RESID 105 (P): CA 63.347 63.347 62.933 0.414 RESID 105 (P): CB 32.699 32.699 29.989 2.710 RESID 106 (T): N 100.190 100.190 117.011 -16.821 RESID 106 (T): HA 4.258 4.258 4.172 0.086 RESID 106 (T): C 175.040 175.040 174.512 0.528 RESID 106 (T): CA 60.672 60.672 62.220 -1.548 RESID 106 (T): CB 68.779 68.779 68.532 0.247 RESID 106 (T): H 6.681 6.681 8.084 -1.403 RESID 107 (D): N 126.302 126.302 126.046 0.256 RESID 107 (D): HA 4.960 4.960 4.337 0.623 RESID 107 (D): C 176.660 176.660 175.059 1.601 RESID 107 (D): CA 55.029 55.029 55.379 -0.350 RESID 107 (D): CB 39.480 39.480 41.577 -2.097 RESID 107 (D): H 7.671 7.671 8.047 -0.376 RESID 108 (V): N 116.378 116.378 113.969 2.409 RESID 108 (V): HA 3.949 3.949 4.301 -0.352 RESID 108 (V): C 177.490 177.490 175.043 2.447 RESID 108 (V): CA 63.284 63.284 62.996 0.288 RESID 108 (V): CB 31.781 31.781 33.032 -1.251 RESID 108 (V): H 8.066 8.066 8.161 -0.095 RESID 109 (E): HA 4.260 4.260 4.463 -0.203 RESID 109 (E): C 176.140 176.140 177.674 -1.534 RESID 109 (E): CA 58.060 58.060 56.455 1.605 RESID 109 (E): CB 28.643 28.643 30.667 -2.024 RESID 109 (E): H 9.121 9.121 8.603 0.518 RESID 110 (V): N 116.420 116.420 118.055 -1.635 RESID 110 (V): HA 3.893 3.893 3.850 0.043 RESID 110 (V): C 176.870 176.870 175.587 1.283 RESID 110 (V): CA 63.867 63.867 64.478 -0.612 RESID 110 (V): CB 31.664 31.664 31.712 -0.048 RESID 110 (V): H 7.585 7.585 8.040 -0.455 RESID 111 (L): N 119.022 119.022 115.332 3.690 RESID 111 (L): HA 4.206 4.206 4.890 -0.684 RESID 111 (L): C 178.110 178.110 175.244 2.866 RESID 111 (L): CA 54.651 54.651 53.173 1.478 RESID 111 (L): CB 41.509 41.509 44.208 -2.699 RESID 112 (D): N 120.959 120.959 118.364 2.595 RESID 112 (D): HA 4.562 4.562 4.773 -0.211 RESID 112 (D): C 177.040 177.040 175.980 1.060 RESID 112 (D): CA 55.007 55.007 52.972 2.035 RESID 112 (D): CB 41.168 41.168 43.492 -2.324 RESID 112 (D): H 7.628 7.628 8.313 -0.685 RESID 113 (E): N 120.673 120.673 119.244 1.429 RESID 113 (E): HA 4.638 4.638 4.494 0.144 RESID 113 (E): C 177.250 177.250 175.411 1.839 RESID 113 (E): CA 55.922 55.922 55.574 0.348 RESID 113 (E): CB 31.638 31.638 29.993 1.645 RESID 113 (E): H 8.703 8.703 8.407 0.296 RESID 114 (Q): N 124.108 124.108 123.073 1.035 RESID 114 (Q): HA 4.357 4.357 4.463 -0.106 RESID 114 (Q): C 175.220 175.220 175.581 -0.361 RESID 114 (Q): CA 53.657 53.657 55.006 -1.349 RESID 114 (Q): CB 28.340 28.340 29.521 -1.181 RESID 114 (Q): H 8.516 8.516 8.483 0.033 RESID 115 (K): N 122.057 122.057 124.950 -2.893 RESID 115 (K): HA 4.021 4.021 4.610 -0.589 RESID 115 (K): CA 57.685 57.685 55.785 1.900 RESID 115 (K): CB 32.359 32.359 31.984 0.375 RESID 115 (K): H 8.228 8.228 8.706 -0.478 RESID 116 (G): N 111.583 111.583 112.720 -1.137 RESID 116 (G): C 174.220 174.220 173.858 0.362 RESID 116 (G): CA 45.392 45.392 45.430 -0.038 RESID 116 (G): H 8.739 8.739 8.900 -0.161 RESID 117 (K): N 119.104 119.104 120.091 -0.987 RESID 117 (K): HA 4.483 4.483 4.708 -0.225 RESID 117 (K): C 176.280 176.280 176.437 -0.157 RESID 117 (K): CA 55.070 55.070 54.218 0.852 RESID 117 (K): CB 33.843 33.843 34.296 -0.453 RESID 117 (K): H 7.562 7.562 7.657 -0.095 RESID 118 (D): N 119.595 119.595 121.539 -1.944 RESID 118 (D): HA 4.581 4.581 4.504 0.077 RESID 118 (D): C 176.570 176.570 176.290 0.280 RESID 118 (D): CA 54.828 54.828 56.881 -2.053 RESID 118 (D): CB 41.630 41.630 41.659 -0.029 RESID 118 (D): H 8.163 8.163 8.513 -0.350 RESID 119 (K): N 121.920 121.920 118.839 3.081 RESID 119 (K): HA 4.652 4.652 4.649 0.003 RESID 119 (K): C 175.840 175.840 174.968 0.872 RESID 119 (K): CA 58.059 58.059 55.531 2.529 RESID 119 (K): CB 32.959 32.959 33.027 -0.068 RESID 119 (K): H 8.935 8.935 8.289 0.647 RESID 120 (Q): N 116.152 116.152 121.943 -5.791 RESID 120 (Q): HA 5.746 5.746 4.677 1.069 RESID 120 (Q): C 174.440 174.440 175.601 -1.161 RESID 120 (Q): CA 53.930 53.930 54.421 -0.491 RESID 120 (Q): CB 34.366 34.366 28.644 5.722 RESID 120 (Q): H 9.537 9.537 8.307 1.230 RESID 121 (L): N 121.469 121.469 128.819 -7.350 RESID 121 (L): HA 5.266 5.266 3.834 1.432 RESID 121 (L): C 176.490 176.490 176.224 0.266 RESID 121 (L): CA 52.743 52.743 54.940 -2.197 RESID 121 (L): CB 45.256 45.256 40.859 4.397 RESID 121 (L): H 8.921 8.921 8.712 0.209 RESID 122 (T): N 120.027 120.027 122.489 -2.462 RESID 122 (T): HA 4.549 4.549 4.246 0.303 RESID 122 (T): C 173.350 173.350 173.531 -0.181 RESID 122 (T): CA 62.453 62.453 62.408 0.045 RESID 122 (T): CB 69.386 69.386 68.487 0.899 RESID 122 (T): H 8.981 8.981 8.471 0.510 RESID 123 (L): N 127.519 127.519 128.701 -1.182 RESID 123 (L): HA 5.304 5.304 4.741 0.563 RESID 123 (L): C 175.880 175.880 176.495 -0.615 RESID 123 (L): CA 52.777 52.777 54.175 -1.398 RESID 123 (L): CB 41.165 41.165 41.761 -0.596 RESID 123 (L): H 9.465 9.465 7.662 1.803 RESID 124 (I): N 123.708 123.708 127.098 -3.390 RESID 124 (I): HA 4.986 4.986 4.028 0.958 RESID 124 (I): C 177.140 177.140 175.203 1.937 RESID 124 (I): CA 60.141 60.141 61.249 -1.109 RESID 124 (I): CB 42.304 42.304 35.961 6.343 RESID 124 (I): H 9.267 9.267 8.620 0.647 RESID 125 (T): N 116.782 116.782 122.950 -6.168 RESID 125 (T): HA 5.172 5.172 4.618 0.554 RESID 125 (T): C 174.550 174.550 173.980 0.570 RESID 125 (T): CA 59.877 59.877 61.561 -1.684 RESID 125 (T): CB 70.597 70.597 69.079 1.518 RESID 125 (T): H 8.831 8.831 7.819 1.012 RESID 126 (C): N 120.923 120.923 127.399 -6.476 RESID 126 (C): HA 4.542 4.542 4.465 0.077 RESID 126 (C): C 172.560 172.560 175.878 -3.318 RESID 126 (C): CA 55.046 55.046 59.859 -4.813 RESID 126 (C): CB 41.712 41.712 25.490 16.222 RESID 126 (C): H 8.194 8.194 8.282 -0.088 RESID 127 (D): N 120.945 120.945 125.527 -4.582 RESID 127 (D): HA 5.332 5.332 4.353 0.979 RESID 127 (D): C 174.530 174.530 176.175 -1.645 RESID 127 (D): CA 52.913 52.913 57.695 -4.782 RESID 127 (D): CB 45.333 45.333 41.428 3.905 RESID 127 (D): H 8.829 8.829 8.478 0.351 RESID 128 (D): N 120.123 120.123 117.264 2.859 RESID 128 (D): HA 4.360 4.360 4.841 -0.481 RESID 128 (D): C 174.820 174.820 174.473 0.347 RESID 128 (D): CA 54.949 54.949 53.908 1.041 RESID 128 (D): CB 39.459 39.459 41.467 -2.008 RESID 128 (D): H 9.271 9.271 8.261 1.010 RESID 129 (Y): N 123.570 123.570 127.852 -4.282 RESID 129 (Y): HA 3.753 3.753 4.817 -1.064 RESID 129 (Y): C 175.320 175.320 173.756 1.564 RESID 129 (Y): CA 59.258 59.258 57.418 1.840 RESID 129 (Y): CB 36.106 36.106 40.376 -4.270 RESID 129 (Y): H 8.498 8.498 8.112 0.386 RESID 130 (N): N 128.701 128.701 123.681 5.020 RESID 130 (N): HA 4.491 4.491 4.502 -0.011 RESID 130 (N): C 174.820 174.820 176.316 -1.496 RESID 130 (N): CA 51.459 51.459 53.755 -2.296 RESID 130 (N): CB 38.788 38.788 39.442 -0.654 RESID 130 (N): H 8.019 8.019 8.059 -0.040 RESID 131 (E): N 123.511 123.511 116.730 6.781 RESID 131 (E): HA 3.685 3.685 3.287 0.398 RESID 131 (E): C 177.710 177.710 176.018 1.692 RESID 131 (E): CA 58.127 58.127 58.506 -0.379 RESID 131 (E): CB 29.414 29.414 27.132 2.282 RESID 131 (E): H 8.694 8.694 7.932 0.762 RESID 132 (K): N 118.025 118.025 119.120 -1.095 RESID 132 (K): HA 4.129 4.129 4.154 -0.025 RESID 132 (K): C 178.440 178.440 178.070 0.370 RESID 132 (K): CA 58.172 58.172 57.523 0.649 RESID 132 (K): CB 32.291 32.291 32.389 -0.097 RESID 132 (K): H 8.108 8.108 7.915 0.193 RESID 133 (T): N 106.535 106.535 111.590 -5.055 RESID 133 (T): HA 4.261 4.261 4.158 0.103 RESID 133 (T): C 176.430 176.430 175.138 1.292 RESID 133 (T): CA 61.154 61.154 62.968 -1.814 RESID 133 (T): CB 69.668 69.668 70.251 -0.583 RESID 133 (T): H 7.139 7.139 7.798 -0.659 RESID 134 (G): N 111.728 111.728 109.946 1.782 RESID 134 (G): C 173.740 173.740 172.411 1.329 RESID 134 (G): CA 45.836 45.836 44.234 1.602 RESID 134 (G): H 8.343 8.343 8.090 0.253 RESID 135 (V): N 116.553 116.553 119.193 -2.640 RESID 135 (V): HA 4.249 4.249 3.714 0.535 RESID 135 (V): C 174.850 174.850 173.750 1.100 RESID 135 (V): CA 60.267 60.267 60.126 0.141 RESID 135 (V): CB 35.118 35.118 33.897 1.221 RESID 135 (V): H 6.845 6.845 7.579 -0.734 RESID 136 (W): N 125.632 125.632 124.875 0.757 RESID 136 (W): HA 4.437 4.437 5.369 -0.932 RESID 136 (W): C 175.910 175.910 174.859 1.051 RESID 136 (W): CA 57.060 57.060 54.427 2.633 RESID 136 (W): CB 29.174 29.174 28.935 0.239 RESID 136 (W): H 8.546 8.546 7.964 0.582 RESID 137 (E): N 123.199 123.199 123.695 -0.496 RESID 137 (E): HA 4.255 4.255 4.243 0.012 RESID 137 (E): C 175.840 175.840 176.344 -0.504 RESID 137 (E): CA 58.699 58.699 59.028 -0.329 RESID 137 (E): CB 30.366 30.366 30.637 -0.271 RESID 137 (E): H 8.371 8.371 9.406 -1.035 RESID 138 (K): N 118.299 118.299 113.515 4.784 RESID 138 (K): HA 4.910 4.910 4.796 0.114 RESID 138 (K): C 177.520 177.520 174.516 3.004 RESID 138 (K): CA 55.263 55.263 54.665 0.598 RESID 138 (K): CB 35.856 35.856 36.381 -0.525 RESID 138 (K): H 8.423 8.423 7.886 0.537 RESID 139 (R): N 123.393 123.393 117.739 5.654 RESID 139 (R): HA 5.260 5.260 4.827 0.433 RESID 139 (R): C 175.220 175.220 175.438 -0.218 RESID 139 (R): CA 54.803 54.803 54.953 -0.150 RESID 139 (R): CB 35.882 35.882 33.832 2.050 RESID 139 (R): H 8.655 8.655 9.051 -0.396 RESID 140 (K): HA 4.929 4.929 4.381 0.548 RESID 140 (K): C 174.760 174.760 175.704 -0.944 RESID 140 (K): CA 55.507 55.507 55.752 -0.245 RESID 140 (K): CB 35.856 35.856 32.258 3.598 RESID 140 (K): H 8.420 8.420 8.692 -0.272 RESID 141 (I): N 118.091 118.091 125.619 -7.528 RESID 141 (I): HA 5.385 5.385 4.101 1.284 RESID 141 (I): C 173.910 173.910 174.692 -0.782 RESID 141 (I): CA 58.544 58.544 59.421 -0.877 RESID 141 (I): CB 40.349 40.349 35.961 4.388 RESID 141 (I): H 8.837 8.837 8.578 0.259 RESID 142 (F): N 125.366 125.366 130.224 -4.858 RESID 142 (F): HA 4.901 4.901 5.452 -0.551 RESID 142 (F): C 174.680 174.680 173.106 1.574 RESID 142 (F): CA 55.861 55.861 54.876 0.985 RESID 142 (F): CB 39.423 39.423 41.846 -2.423 RESID 142 (F): H 9.389 9.389 8.080 1.309 RESID 143 (V): N 123.641 123.641 128.721 -5.080 RESID 143 (V): HA 4.904 4.904 4.540 0.364 RESID 143 (V): C 174.780 174.780 173.764 1.016 RESID 143 (V): CA 61.262 61.262 59.702 1.560 RESID 143 (V): CB 33.464 33.464 33.937 -0.473 RESID 143 (V): H 9.194 9.194 8.885 0.309 RESID 144 (A): N 131.115 131.115 130.676 0.439 RESID 144 (A): HA 5.314 5.314 5.300 0.014 RESID 144 (A): C 175.610 175.610 176.087 -0.477 RESID 144 (A): CA 49.848 49.848 49.830 0.018 RESID 144 (A): CB 22.243 22.243 22.147 0.096 RESID 144 (A): H 9.148 9.148 7.809 1.339 RESID 145 (T): N 118.525 118.525 118.367 0.158 RESID 145 (T): HA 4.980 4.980 4.745 0.235 RESID 145 (T): C 174.760 174.760 174.259 0.501 RESID 145 (T): CA 62.232 62.232 60.547 1.685 RESID 145 (T): CB 70.337 70.337 71.115 -0.778 RESID 145 (T): H 8.705 8.705 8.099 0.606 RESID 146 (E): N 128.082 128.082 127.160 0.922 RESID 146 (E): HA 4.148 4.148 4.036 0.112 RESID 146 (E): C 175.630 175.630 175.688 -0.058 RESID 146 (E): CA 57.610 57.610 57.140 0.470 RESID 146 (E): CB 30.350 30.350 29.885 0.465 RESID 146 (E): H 9.217 9.217 8.332 0.885 RESID 147 (V): N 124.620 124.620 125.963 -1.343 RESID 147 (V): HA 4.252 4.252 4.324 -0.072 RESID 147 (V): C 174.650 174.650 174.552 0.098 RESID 147 (V): CA 61.006 61.006 60.687 0.319 RESID 147 (V): CB 33.785 33.785 35.117 -1.332 RESID 147 (V): H 8.184 8.184 8.613 -0.429 N HA C CA CB H RESID 3 (A): -1.619 -0.160 0.540 0.501 -0.196 0.066 RESID 4 (K): -1.428 -0.100 ----- 0.879 -0.013 -0.022 RESID 5 (P): ----- 0.120 -0.578 -0.126 0.222 ----- RESID 6 (Q): 0.093 0.092 2.098 -0.413 1.410 0.392 RESID 7 (I): 4.394 -0.237 ----- 1.793 0.848 0.190 RESID 8 (P): ----- -0.421 1.280 2.542 -0.475 ----- RESID 9 (K): 5.145 -0.208 1.845 0.535 -0.265 0.068 RESID 10 (D): -2.210 -0.202 0.458 0.403 -1.488 -0.308 RESID 11 (K): 4.044 -0.403 -1.228 0.661 -1.093 -0.035 RESID 12 (S): -1.064 -0.183 0.324 0.419 1.421 0.483 RESID 13 (K): 1.453 0.007 -0.702 0.073 0.678 0.177 RESID 14 (V): -6.128 -1.038 1.472 3.043 0.884 -0.844 RESID 15 (A): -2.254 0.113 0.652 -0.417 2.103 1.678 RESID 16 (G): 1.116 ----- -1.298 0.430 ----- 0.345 RESID 17 (Y): -2.381 0.474 0.084 -0.213 0.884 -0.108 RESID 18 (I): -3.619 0.452 -1.634 -2.229 2.740 1.217 RESID 19 (E): -4.137 0.165 0.278 -0.631 2.283 -0.216 RESID 20 (I): -4.512 0.050 ----- 0.264 0.293 -0.544 RESID 21 (P): ----- 0.265 1.621 0.596 0.164 ----- RESID 22 (D): -0.730 -0.011 -0.559 0.339 0.055 1.154 RESID 23 (A): -1.095 0.135 -0.509 -0.771 1.968 0.146 RESID 24 (D): 1.899 0.041 -0.797 0.392 -0.057 0.412 RESID 25 (I): -3.396 0.373 2.176 -0.174 3.323 -0.675 RESID 26 (K): 5.390 0.109 -0.629 1.917 0.284 1.009 RESID 27 (E): 3.583 0.424 ----- -0.358 4.069 1.309 RESID 28 (P): ----- 0.851 -1.026 -0.995 0.833 ----- RESID 29 (V): -0.632 0.013 0.098 -1.221 0.895 0.146 RESID 30 (Y): 2.085 -0.609 ----- 2.743 -0.566 -0.020 RESID 31 (P): ----- 0.223 -1.805 1.897 1.297 ----- RESID 32 (G): 0.388 ----- 0.915 0.007 ----- 0.332 RESID 33 (P): ----- -0.500 -0.521 -1.243 2.608 ----- RESID 34 (A): -4.879 -0.202 -0.789 -0.864 -0.594 -1.209 RESID 35 (T): -1.961 -0.047 ----- 0.387 -1.020 -0.074 RESID 36 (P): ----- -0.031 0.116 0.947 -0.200 ----- RESID 37 (E): -1.320 0.004 0.626 0.591 0.354 -0.469 RESID 38 (Q): 5.451 0.400 0.451 -0.174 -0.026 0.217 RESID 39 (L): -1.533 0.190 0.139 -0.529 -0.360 0.603 RESID 40 (N): -0.337 0.436 1.476 0.239 0.130 -0.430 RESID 41 (R): 5.228 -0.418 0.755 2.751 -2.196 0.159 RESID 42 (G): 0.274 ----- -1.344 0.450 ----- 0.008 RESID 43 (V): -5.202 -0.817 0.074 1.249 -2.587 0.490 RESID 44 (S): -2.302 -0.106 -0.497 1.753 2.808 -0.425 RESID 45 (F): -2.009 0.004 -0.136 2.370 -2.300 -0.437 RESID 46 (A): 0.698 -0.777 3.163 3.637 -1.671 -0.905 RESID 47 (E): -3.980 0.181 -0.005 -0.191 3.117 1.130 RESID 48 (E): 4.487 -0.854 0.368 2.444 0.313 0.471 RESID 49 (N): -3.567 -0.027 0.179 -0.303 -3.844 0.726 RESID 50 (E): 2.746 -0.250 -2.153 -0.216 -0.346 -2.103 RESID 51 (S): 2.151 -0.073 0.032 -1.518 2.686 1.230 RESID 52 (L): -0.005 -0.319 -0.202 0.017 -1.303 0.489 RESID 53 (D): 1.265 0.162 0.176 0.321 0.474 -0.028 RESID 54 (D): 3.193 -0.242 0.008 1.218 -1.733 -0.271 RESID 55 (Q): 2.826 -0.325 -0.567 1.984 -3.499 ----- RESID 56 (N): -2.029 -0.001 1.199 -0.033 -0.108 1.091 RESID 57 (I): 9.434 0.105 -1.451 0.639 3.231 0.717 RESID 58 (S): -1.053 1.082 1.344 -0.095 1.224 -0.828 RESID 59 (I): 1.861 0.038 -1.495 1.427 2.159 0.835 RESID 60 (A): 0.116 0.657 -2.149 -0.384 2.773 0.188 RESID 61 (G): -7.384 ----- -1.227 -0.146 ----- -0.268 RESID 62 (H): -4.417 -0.255 -0.053 1.241 -2.168 -0.109 RESID 63 (T): 5.847 0.234 -0.997 -4.708 -1.174 ----- RESID 64 (F): -1.729 0.214 0.176 -1.598 0.030 0.144 RESID 65 (I): -3.225 0.236 -0.428 -0.492 0.112 -0.357 RESID 66 (D): -3.145 0.140 -0.510 -2.460 -0.844 -0.168 RESID 67 (R): 2.145 -0.068 -2.126 0.648 2.847 -0.608 RESID 68 (P): ----- -0.292 -0.825 -0.639 -0.027 ----- RESID 69 (N): -0.656 0.252 -0.210 -0.770 1.140 -0.223 RESID 70 (Y): 1.704 0.296 0.932 -1.748 1.345 0.501 RESID 71 (Q): 11.789 -1.282 -0.541 5.830 -6.535 1.615 RESID 72 (F): 4.668 0.375 -0.325 -6.093 -0.466 -0.513 RESID 73 (T): 5.646 -0.059 0.986 4.100 0.360 1.328 RESID 74 (N): -1.056 0.298 0.193 0.410 1.158 2.246 RESID 75 (L): 0.190 -0.677 -1.372 0.686 -0.904 0.344 RESID 76 (K): -4.869 0.214 -1.510 -0.665 -0.054 -0.468 RESID 77 (A): 1.334 0.031 0.992 0.465 0.347 0.083 RESID 78 (A): 0.263 -0.163 -1.405 0.245 -1.265 0.742 RESID 79 (K): -0.530 -0.054 -0.915 -0.761 0.516 0.464 RESID 80 (K): 0.438 -0.826 1.108 2.119 -0.877 -0.044 RESID 81 (G): 8.805 ----- 0.355 1.251 ----- 1.264 RESID 82 (S): 2.122 -0.272 0.672 2.665 -1.143 0.884 RESID 83 (M): 2.011 0.464 1.568 -0.501 -1.706 -0.231 RESID 84 (V): -3.776 0.277 -0.870 -0.856 2.792 -0.217 RESID 85 (Y): -3.788 0.344 -0.171 -0.837 0.553 0.015 RESID 86 (F): -0.617 0.536 -0.355 -2.049 1.124 0.082 RESID 87 (K): 0.686 -0.240 0.005 0.900 -0.306 0.218 RESID 88 (V): -1.816 -0.238 0.022 -0.816 1.440 -0.557 RESID 89 (G): -1.742 ----- 1.201 0.276 ----- 0.271 RESID 90 (N): 2.325 0.043 0.393 0.189 -1.708 0.588 RESID 91 (E): -0.139 0.177 0.364 -0.525 1.589 0.609 RESID 92 (T): 0.215 -0.261 0.157 1.208 0.745 0.209 RESID 93 (R): 2.313 -0.060 -0.783 0.813 0.684 0.494 RESID 94 (K): -0.248 0.175 -0.792 -0.492 1.629 -0.264 RESID 95 (Y): -2.015 -0.324 -1.364 -1.296 1.115 -0.049 RESID 96 (K): -3.430 0.009 0.340 0.080 1.410 0.699 RESID 97 (M): -3.346 -0.320 -0.505 1.343 1.975 0.210 RESID 98 (T): 5.529 0.282 -1.738 -1.293 1.602 1.836 RESID 99 (S): -3.540 -0.158 ----- 0.276 -0.013 -0.180 RESID 100 (I): -0.079 -0.399 1.048 0.077 0.254 -0.709 RESID 101 (R): -1.621 0.055 -0.257 -0.076 0.156 -0.078 RESID 102 (D): -2.100 -0.279 0.524 1.487 1.107 -0.336 RESID 103 (V): 1.297 0.335 ----- 0.671 -0.378 1.260 RESID 105 (P): ----- -0.039 ----- 0.414 2.710 ----- RESID 106 (T): -16.821 0.086 0.528 -1.548 0.247 -1.403 RESID 107 (D): 0.256 0.623 1.601 -0.350 -2.097 -0.376 RESID 108 (V): 2.409 -0.352 2.447 0.288 -1.251 -0.095 RESID 109 (E): ----- -0.203 -1.534 1.605 -2.024 0.518 RESID 110 (V): -1.635 0.043 1.283 -0.612 -0.048 -0.455 RESID 111 (L): 3.690 -0.684 2.866 1.478 -2.699 ----- RESID 112 (D): 2.595 -0.211 1.060 2.035 -2.324 -0.685 RESID 113 (E): 1.429 0.144 1.839 0.348 1.645 0.296 RESID 114 (Q): 1.035 -0.106 -0.361 -1.349 -1.181 0.033 RESID 115 (K): -2.893 -0.589 ----- 1.900 0.375 -0.478 RESID 116 (G): -1.137 ----- 0.362 -0.038 ----- -0.161 RESID 117 (K): -0.987 -0.225 -0.157 0.852 -0.453 -0.095 RESID 118 (D): -1.944 0.077 0.280 -2.053 -0.029 -0.350 RESID 119 (K): 3.081 0.003 0.872 2.529 -0.068 0.647 RESID 120 (Q): -5.791 1.069 -1.161 -0.491 5.722 1.230 RESID 121 (L): -7.350 1.432 0.266 -2.197 4.397 0.209 RESID 122 (T): -2.462 0.303 -0.181 0.045 0.899 0.510 RESID 123 (L): -1.182 0.563 -0.615 -1.398 -0.596 1.803 RESID 124 (I): -3.390 0.958 1.937 -1.109 6.343 0.647 RESID 125 (T): -6.168 0.554 0.570 -1.684 1.518 1.012 RESID 126 (C): -6.476 0.077 -3.318 -4.813 16.222 -0.088 RESID 127 (D): -4.582 0.979 -1.645 -4.782 3.905 0.351 RESID 128 (D): 2.859 -0.481 0.347 1.041 -2.008 1.010 RESID 129 (Y): -4.282 -1.064 1.564 1.840 -4.270 0.386 RESID 130 (N): 5.020 -0.011 -1.496 -2.296 -0.654 -0.040 RESID 131 (E): 6.781 0.398 1.692 -0.379 2.282 0.762 RESID 132 (K): -1.095 -0.025 0.370 0.649 -0.097 0.193 RESID 133 (T): -5.055 0.103 1.292 -1.814 -0.583 -0.659 RESID 134 (G): 1.782 ----- 1.329 1.602 ----- 0.253 RESID 135 (V): -2.640 0.535 1.100 0.141 1.221 -0.734 RESID 136 (W): 0.757 -0.932 1.051 2.633 0.239 0.582 RESID 137 (E): -0.496 0.012 -0.504 -0.329 -0.271 -1.035 RESID 138 (K): 4.784 0.114 3.004 0.598 -0.525 0.537 RESID 139 (R): 5.654 0.433 -0.218 -0.150 2.050 -0.396 RESID 140 (K): ----- 0.548 -0.944 -0.245 3.598 -0.272 RESID 141 (I): -7.528 1.284 -0.782 -0.877 4.388 0.259 RESID 142 (F): -4.858 -0.551 1.574 0.985 -2.423 1.309 RESID 143 (V): -5.080 0.364 1.016 1.560 -0.473 0.309 RESID 144 (A): 0.439 0.014 -0.477 0.018 0.096 1.339 RESID 145 (T): 0.158 0.235 0.501 1.685 -0.778 0.606 RESID 146 (E): 0.922 0.112 -0.058 0.470 0.465 0.885 RESID 147 (V): -1.343 -0.072 0.098 0.319 -1.332 -0.429 DATA CS_STAT_INFO N RMS: 3.838 ppm Count: 133 Average Difference: 0.327 +/- 3.839 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 153 Average Difference: 0.002 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 135 Average Difference: -0.085 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 145 Average Difference: -0.164 +/- 1.601 ppm DATA CS_STAT_INFO CB RMS: 2.353 ppm Count: 137 Average Difference: -0.450 +/- 2.318 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 132 Average Difference: -0.198 +/- 0.694 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.405 -0.037 RESID 2 (Q): C 175.240 175.240 176.082 -0.842 RESID 2 (Q): CA 55.688 55.688 55.782 -0.094 RESID 2 (Q): CB 29.642 29.642 29.455 0.187 RESID 3 (A): N 126.679 126.679 128.908 -2.229 RESID 3 (A): HA 4.311 4.311 4.379 -0.068 RESID 3 (A): C 177.330 177.330 176.661 0.669 RESID 3 (A): CA 52.309 52.309 51.872 0.437 RESID 3 (A): CB 19.368 19.368 19.134 0.234 RESID 3 (A): H 8.499 8.499 8.447 0.052 RESID 4 (K): N 122.322 122.322 125.230 -2.908 RESID 4 (K): HA 4.563 4.563 4.771 -0.208 RESID 4 (K): CA 54.090 54.090 52.202 1.888 RESID 4 (K): CB 32.376 32.376 32.612 -0.236 RESID 4 (K): H 8.319 8.319 8.028 0.291 RESID 5 (P): HA 4.440 4.440 4.304 0.136 RESID 5 (P): C 175.750 175.750 175.830 -0.080 RESID 5 (P): CA 63.027 63.027 63.645 -0.618 RESID 5 (P): CB 32.097 32.097 31.788 0.309 RESID 6 (Q): N 118.538 118.538 123.044 -4.506 RESID 6 (Q): HA 4.575 4.575 4.619 -0.044 RESID 6 (Q): C 175.530 175.530 174.395 1.135 RESID 6 (Q): CA 54.046 54.046 54.471 -0.425 RESID 6 (Q): CB 32.079 32.079 31.622 0.457 RESID 6 (Q): H 8.300 8.300 8.133 0.167 RESID 7 (I): N 125.023 125.023 122.833 2.190 RESID 7 (I): HA 4.251 4.251 4.571 -0.320 RESID 7 (I): CA 60.105 60.105 59.055 1.050 RESID 7 (I): CB 38.994 38.994 38.275 0.719 RESID 7 (I): H 8.583 8.583 8.619 -0.036 RESID 8 (P): HA 4.259 4.259 4.792 -0.533 RESID 8 (P): C 176.970 176.970 175.638 1.332 RESID 8 (P): CA 64.933 64.933 62.317 2.616 RESID 8 (P): CB 32.197 32.197 33.095 -0.898 RESID 9 (K): N 119.660 119.660 115.662 3.998 RESID 9 (K): HA 4.270 4.270 4.485 -0.215 RESID 9 (K): C 177.250 177.250 175.282 1.968 RESID 9 (K): CA 56.435 56.435 55.814 0.621 RESID 9 (K): CB 32.530 32.530 33.319 -0.789 RESID 9 (K): H 8.225 8.225 8.206 0.019 RESID 10 (D): N 118.815 118.815 120.648 -1.833 RESID 10 (D): HA 4.604 4.604 4.696 -0.092 RESID 10 (D): C 176.650 176.650 175.829 0.821 RESID 10 (D): CA 53.190 53.190 53.561 -0.371 RESID 10 (D): CB 41.349 41.349 42.358 -1.008 RESID 10 (D): H 7.431 7.431 7.855 -0.424 RESID 11 (K): N 124.165 124.165 118.868 5.297 RESID 11 (K): HA 3.907 3.907 4.383 -0.476 RESID 11 (K): C 175.770 175.770 176.779 -1.009 RESID 11 (K): CA 58.103 58.103 56.674 1.429 RESID 11 (K): CB 31.758 31.758 32.869 -1.111 RESID 11 (K): H 8.493 8.493 8.371 0.122 RESID 12 (S): N 111.394 111.394 114.367 -2.973 RESID 12 (S): HA 4.303 4.303 4.495 -0.192 RESID 12 (S): C 174.080 174.080 173.341 0.739 RESID 12 (S): CA 58.527 58.527 58.929 -0.402 RESID 12 (S): CB 64.762 64.762 63.868 0.894 RESID 12 (S): H 8.678 8.678 8.324 0.354 RESID 13 (K): N 124.407 124.407 122.458 1.949 RESID 13 (K): HA 4.517 4.517 4.460 0.057 RESID 13 (K): C 174.050 174.050 175.052 -1.002 RESID 13 (K): CA 54.713 54.713 55.058 -0.345 RESID 13 (K): CB 33.820 33.820 33.362 0.458 RESID 13 (K): H 7.620 7.620 7.862 -0.242 RESID 14 (V): N 119.792 119.792 124.840 -5.048 RESID 14 (V): HA 2.900 2.900 4.080 -1.180 RESID 14 (V): C 176.720 176.720 176.168 0.552 RESID 14 (V): CA 63.991 63.991 61.044 2.947 RESID 14 (V): CB 32.697 32.697 31.105 1.592 RESID 14 (V): H 7.821 7.821 8.795 -0.974 RESID 15 (A): N 128.347 128.347 129.185 -0.838 RESID 15 (A): HA 4.401 4.401 4.428 -0.027 RESID 15 (A): C 176.960 176.960 176.473 0.487 RESID 15 (A): CA 52.340 52.340 53.036 -0.696 RESID 15 (A): CB 21.979 21.979 20.773 1.206 RESID 15 (A): H 9.307 9.307 8.350 0.957 RESID 16 (G): N 104.404 104.404 102.820 1.584 RESID 16 (G): C 170.170 170.170 171.532 -1.362 RESID 16 (G): CA 45.522 45.522 45.233 0.289 RESID 16 (G): H 7.405 7.405 7.121 0.284 RESID 17 (Y): N 117.528 117.528 119.162 -1.634 RESID 17 (Y): HA 5.285 5.285 5.211 0.074 RESID 17 (Y): C 174.370 174.370 174.467 -0.097 RESID 17 (Y): CA 57.439 57.439 57.335 0.104 RESID 17 (Y): CB 42.924 42.924 41.440 1.484 RESID 17 (Y): H 8.917 8.917 8.555 0.362 RESID 18 (I): N 123.131 123.131 125.952 -2.821 RESID 18 (I): HA 5.575 5.575 5.172 0.403 RESID 18 (I): C 172.860 172.860 174.258 -1.398 RESID 18 (I): CA 57.480 57.480 59.377 -1.897 RESID 18 (I): CB 42.581 42.581 40.354 2.227 RESID 18 (I): H 9.468 9.468 9.106 0.362 RESID 19 (E): N 126.401 126.401 130.082 -3.681 RESID 19 (E): HA 5.481 5.481 5.384 0.097 RESID 19 (E): C 175.910 175.910 175.287 0.623 RESID 19 (E): CA 54.340 54.340 54.798 -0.458 RESID 19 (E): CB 33.870 33.870 33.144 0.726 RESID 19 (E): H 9.336 9.336 9.385 -0.049 RESID 20 (I): N 121.571 121.571 124.953 -3.382 RESID 20 (I): HA 4.995 4.995 5.011 -0.016 RESID 20 (I): CA 58.423 58.423 58.087 0.336 RESID 20 (I): CB 39.658 39.658 39.925 -0.267 RESID 20 (I): H 8.791 8.791 8.820 -0.029 RESID 21 (P): HA 4.597 4.597 4.351 0.246 RESID 21 (P): C 180.260 180.260 178.794 1.466 RESID 21 (P): CA 66.040 66.040 65.806 0.234 RESID 21 (P): CB 32.103 32.103 31.960 0.143 RESID 22 (D): N 118.233 118.233 119.527 -1.294 RESID 22 (D): HA 4.430 4.430 4.453 -0.023 RESID 22 (D): C 175.920 175.920 176.464 -0.544 RESID 22 (D): CA 56.904 56.904 56.517 0.387 RESID 22 (D): CB 40.129 40.129 39.861 0.268 RESID 22 (D): H 9.847 9.847 8.725 1.122 RESID 23 (A): N 117.465 117.465 118.567 -1.102 RESID 23 (A): HA 4.514 4.514 4.346 0.168 RESID 23 (A): C 175.850 175.850 176.188 -0.338 RESID 23 (A): CA 50.045 50.045 50.651 -0.606 RESID 23 (A): CB 21.971 21.971 19.933 2.038 RESID 23 (A): H 7.499 7.499 7.347 0.152 RESID 24 (D): N 119.319 119.319 118.046 1.273 RESID 24 (D): HA 4.317 4.317 4.227 0.090 RESID 24 (D): C 174.610 174.610 175.043 -0.433 RESID 24 (D): CA 55.609 55.609 55.118 0.491 RESID 24 (D): CB 39.919 39.919 39.588 0.331 RESID 24 (D): H 8.103 8.103 7.819 0.284 RESID 25 (I): N 116.375 116.375 117.300 -0.925 RESID 25 (I): HA 4.414 4.414 4.576 -0.162 RESID 25 (I): C 176.540 176.540 175.250 1.290 RESID 25 (I): CA 60.980 60.980 60.653 0.327 RESID 25 (I): CB 40.753 40.753 40.052 0.701 RESID 25 (I): H 7.081 7.081 8.097 -1.016 RESID 26 (K): N 133.878 133.878 129.261 4.617 RESID 26 (K): HA 5.072 5.072 5.138 -0.066 RESID 26 (K): C 175.010 175.010 174.718 0.292 RESID 26 (K): CA 56.936 56.936 55.382 1.554 RESID 26 (K): CB 33.730 33.730 34.342 -0.612 RESID 26 (K): H 9.440 9.440 8.231 1.209 RESID 27 (E): N 123.836 123.836 125.130 -1.294 RESID 27 (E): HA 5.242 5.242 4.824 0.418 RESID 27 (E): CA 52.440 52.440 53.147 -0.707 RESID 27 (E): CB 34.397 34.397 32.203 2.194 RESID 27 (E): H 8.941 8.941 8.602 0.339 RESID 28 (P): HA 4.269 4.269 4.173 0.096 RESID 28 (P): C 174.590 174.590 175.613 -1.023 RESID 28 (P): CA 61.601 61.601 62.364 -0.763 RESID 28 (P): CB 32.693 32.693 31.390 1.303 RESID 29 (V): N 120.301 120.301 125.976 -5.675 RESID 29 (V): HA 4.224 4.224 3.897 0.327 RESID 29 (V): C 174.930 174.930 175.146 -0.216 RESID 29 (V): CA 60.019 60.019 62.349 -2.330 RESID 29 (V): CB 33.542 33.542 31.650 1.892 RESID 29 (V): H 8.235 8.235 8.616 -0.381 RESID 30 (Y): N 127.543 127.543 127.728 -0.185 RESID 30 (Y): HA 4.657 4.657 5.377 -0.720 RESID 30 (Y): CA 57.678 57.678 55.683 1.995 RESID 30 (Y): CB 38.442 38.442 39.392 -0.950 RESID 30 (Y): H 9.292 9.292 8.055 1.237 RESID 31 (P): HA 4.501 4.501 5.044 -0.543 RESID 31 (P): C 174.470 174.470 176.526 -2.056 RESID 31 (P): CA 63.901 63.901 62.097 1.804 RESID 31 (P): CB 33.651 33.651 34.301 -0.650 RESID 32 (G): N 106.993 106.993 106.717 0.276 RESID 32 (G): C 172.720 172.720 171.858 0.862 RESID 32 (G): CA 44.575 44.575 44.537 0.038 RESID 32 (G): H 8.701 8.701 8.489 0.212 RESID 33 (P): HA 4.037 4.037 4.515 -0.478 RESID 33 (P): C 176.030 176.030 176.335 -0.305 RESID 33 (P): CA 61.581 61.581 62.820 -1.239 RESID 33 (P): CB 35.019 35.019 32.243 2.776 RESID 34 (A): N 123.690 123.690 126.867 -3.177 RESID 34 (A): HA 4.280 4.280 4.149 0.131 RESID 34 (A): C 176.520 176.520 177.349 -0.829 RESID 34 (A): CA 51.693 51.693 52.953 -1.260 RESID 34 (A): CB 17.899 17.899 18.795 -0.896 RESID 34 (A): H 7.422 7.422 8.500 -1.078 RESID 35 (T): N 113.816 113.816 115.982 -2.166 RESID 35 (T): HA 4.673 4.673 4.709 -0.036 RESID 35 (T): CA 59.592 59.592 58.887 0.705 RESID 35 (T): CB 68.387 68.387 69.649 -1.262 RESID 35 (T): H 7.732 7.732 7.903 -0.171 RESID 36 (P): HA 4.219 4.219 4.101 0.118 RESID 36 (P): C 178.690 178.690 178.444 0.246 RESID 36 (P): CA 66.303 66.303 65.478 0.825 RESID 36 (P): CB 31.644 31.644 31.818 -0.174 RESID 37 (E): N 114.969 114.969 116.310 -1.341 RESID 37 (E): HA 3.994 3.994 4.042 -0.048 RESID 37 (E): C 178.900 178.900 178.892 0.008 RESID 37 (E): CA 59.839 59.839 59.376 0.464 RESID 37 (E): CB 29.269 29.269 28.654 0.615 RESID 37 (E): H 8.375 8.375 8.877 -0.502 RESID 38 (Q): N 122.421 122.421 118.895 3.526 RESID 38 (Q): HA 4.414 4.414 3.849 0.565 RESID 38 (Q): C 178.920 178.920 178.173 0.747 RESID 38 (Q): CA 57.879 57.879 58.290 -0.411 RESID 38 (Q): CB 29.175 29.175 29.237 -0.062 RESID 38 (Q): H 7.766 7.766 7.529 0.237 RESID 39 (L): N 117.740 117.740 118.976 -1.236 RESID 39 (L): HA 4.669 4.669 4.518 0.151 RESID 39 (L): C 178.720 178.720 178.892 -0.172 RESID 39 (L): CA 56.031 56.031 56.352 -0.321 RESID 39 (L): CB 41.341 41.341 40.687 0.654 RESID 39 (L): H 8.370 8.370 8.025 0.345 RESID 40 (N): N 115.479 115.479 116.723 -1.244 RESID 40 (N): HA 4.626 4.626 4.384 0.242 RESID 40 (N): C 177.680 177.680 176.729 0.951 RESID 40 (N): CA 54.958 54.958 55.615 -0.658 RESID 40 (N): CB 38.560 38.560 38.676 -0.116 RESID 40 (N): H 7.433 7.433 7.881 -0.448 RESID 41 (R): N 121.156 121.156 117.401 3.755 RESID 41 (R): HA 3.960 3.960 4.249 -0.289 RESID 41 (R): C 176.820 176.820 176.830 -0.010 RESID 41 (R): CA 58.090 58.090 57.813 0.277 RESID 41 (R): CB 29.361 29.361 31.612 -2.251 RESID 41 (R): H 7.729 7.729 7.846 -0.117 RESID 42 (G): N 105.805 105.805 103.495 2.310 RESID 42 (G): C 171.230 171.230 171.712 -0.482 RESID 42 (G): CA 46.084 46.084 45.155 0.929 RESID 42 (G): H 7.796 7.796 7.920 -0.124 RESID 43 (V): N 117.074 117.074 119.639 -2.565 RESID 43 (V): HA 3.742 3.742 4.276 -0.534 RESID 43 (V): C 175.310 175.310 174.436 0.874 RESID 43 (V): CA 63.294 63.294 63.042 0.252 RESID 43 (V): CB 29.968 29.968 32.727 -2.760 RESID 43 (V): H 8.417 8.417 8.449 -0.032 RESID 44 (S): N 117.433 117.433 122.627 -5.194 RESID 44 (S): HA 5.469 5.469 5.177 0.292 RESID 44 (S): C 173.830 173.830 173.892 -0.062 RESID 44 (S): CA 57.576 57.576 56.245 1.331 RESID 44 (S): CB 68.363 68.363 66.519 1.844 RESID 44 (S): H 8.076 8.076 8.903 -0.827 RESID 45 (F): N 120.559 120.559 119.910 0.649 RESID 45 (F): HA 4.844 4.844 5.235 -0.391 RESID 45 (F): C 175.380 175.380 176.443 -1.063 RESID 45 (F): CA 59.256 59.256 58.590 0.666 RESID 45 (F): CB 38.173 38.173 39.654 -1.481 RESID 45 (F): H 7.763 7.763 8.011 -0.248 RESID 46 (A): N 120.994 120.994 123.181 -2.187 RESID 46 (A): HA 3.851 3.851 4.515 -0.664 RESID 46 (A): C 179.960 179.960 177.450 2.510 RESID 46 (A): CA 55.518 55.518 52.334 3.184 RESID 46 (A): CB 18.536 18.536 20.364 -1.828 RESID 46 (A): H 7.802 7.802 8.741 -0.939 RESID 47 (E): N 115.261 115.261 119.075 -3.814 RESID 47 (E): HA 4.641 4.641 4.515 0.126 RESID 47 (E): C 176.610 176.610 177.926 -1.316 RESID 47 (E): CA 54.572 54.572 55.577 -1.005 RESID 47 (E): CB 33.717 33.717 31.505 2.212 RESID 47 (E): H 9.045 9.045 8.676 0.369 RESID 48 (E): N 122.843 122.843 124.584 -1.741 RESID 48 (E): HA 3.605 3.605 4.176 -0.571 RESID 48 (E): C 176.260 176.260 176.176 0.084 RESID 48 (E): CA 58.659 58.659 58.795 -0.136 RESID 48 (E): CB 30.345 30.345 29.469 0.876 RESID 48 (E): H 9.220 9.220 8.823 0.397 RESID 49 (N): N 114.278 114.278 117.143 -2.865 RESID 49 (N): HA 4.813 4.813 4.759 0.054 RESID 49 (N): C 174.530 174.530 174.597 -0.067 RESID 49 (N): CA 52.322 52.322 52.014 0.308 RESID 49 (N): CB 37.179 37.179 39.032 -1.853 RESID 49 (N): H 8.288 8.288 7.880 0.408 RESID 50 (E): N 120.295 120.295 121.430 -1.135 RESID 50 (E): HA 4.248 4.248 4.039 0.209 RESID 50 (E): C 173.650 173.650 175.373 -1.723 RESID 50 (E): CA 55.656 55.656 57.836 -2.180 RESID 50 (E): CB 29.497 29.497 29.505 -0.008 RESID 50 (E): H 6.604 6.604 7.171 -0.567 RESID 51 (S): N 120.204 120.204 121.848 -1.644 RESID 51 (S): HA 4.711 4.711 4.696 0.015 RESID 51 (S): C 174.920 174.920 174.879 0.041 RESID 51 (S): CA 55.810 55.810 56.928 -1.118 RESID 51 (S): CB 65.607 65.607 65.294 0.313 RESID 51 (S): H 9.595 9.595 8.577 1.018 RESID 52 (L): N 123.411 123.411 125.675 -2.264 RESID 52 (L): HA 4.295 4.295 4.161 0.134 RESID 52 (L): C 177.180 177.180 176.968 0.212 RESID 52 (L): CA 55.921 55.921 56.289 -0.368 RESID 52 (L): CB 40.169 40.169 42.145 -1.976 RESID 52 (L): H 8.778 8.778 8.670 0.108 RESID 53 (D): N 118.958 118.958 116.282 2.676 RESID 53 (D): HA 4.867 4.867 4.665 0.202 RESID 53 (D): C 176.010 176.010 175.674 0.336 RESID 53 (D): CA 54.281 54.281 54.439 -0.158 RESID 53 (D): CB 41.950 41.950 41.220 0.730 RESID 53 (D): H 8.261 8.261 8.065 0.196 RESID 54 (D): N 122.643 122.643 118.459 4.184 RESID 54 (D): HA 4.392 4.392 4.765 -0.373 RESID 54 (D): C 176.670 176.670 176.025 0.645 RESID 54 (D): CA 55.256 55.256 53.444 1.812 RESID 54 (D): CB 40.519 40.519 42.504 -1.985 RESID 54 (D): H 7.326 7.326 7.441 -0.115 RESID 55 (Q): N 119.949 119.949 116.999 2.950 RESID 55 (Q): HA 3.992 3.992 4.376 -0.384 RESID 55 (Q): C 175.280 175.280 175.839 -0.559 RESID 55 (Q): CA 59.550 59.550 57.042 2.508 RESID 55 (Q): CB 26.428 26.428 30.095 -3.667 RESID 56 (N): N 115.264 115.264 118.808 -3.544 RESID 56 (N): HA 5.094 5.094 4.983 0.111 RESID 56 (N): C 175.060 175.060 174.043 1.017 RESID 56 (N): CA 51.118 51.118 52.965 -1.847 RESID 56 (N): CB 38.460 38.460 39.598 -1.138 RESID 56 (N): H 9.272 9.272 7.811 1.461 RESID 57 (I): N 132.871 132.871 123.750 9.121 RESID 57 (I): HA 4.276 4.276 4.341 -0.065 RESID 57 (I): C 174.360 174.360 174.642 -0.282 RESID 57 (I): CA 61.017 61.017 58.642 2.375 RESID 57 (I): CB 38.941 38.941 36.822 2.119 RESID 57 (I): H 8.140 8.140 8.330 -0.190 RESID 58 (S): N 123.550 123.550 124.051 -0.501 RESID 58 (S): HA 5.809 5.809 4.874 0.935 RESID 58 (S): C 174.820 174.820 173.818 1.002 RESID 58 (S): CA 57.523 57.523 58.493 -0.971 RESID 58 (S): CB 64.172 64.172 63.640 0.532 RESID 58 (S): H 8.370 8.370 9.494 -1.124 RESID 59 (I): N 127.136 127.136 125.219 1.917 RESID 59 (I): HA 4.257 4.257 4.885 -0.628 RESID 59 (I): C 172.420 172.420 174.390 -1.970 RESID 59 (I): CA 61.282 61.282 60.081 1.201 RESID 59 (I): CB 42.311 42.311 39.424 2.887 RESID 59 (I): H 9.283 9.283 9.009 0.274 RESID 60 (A): N 129.776 129.776 130.102 -0.326 RESID 60 (A): HA 5.626 5.626 5.531 0.095 RESID 60 (A): C 174.470 174.470 176.153 -1.683 RESID 60 (A): CA 49.721 49.721 49.955 -0.234 RESID 60 (A): CB 22.858 22.858 22.954 -0.096 RESID 60 (A): H 9.194 9.194 9.320 -0.126 RESID 61 (G): N 102.548 102.548 109.176 -6.628 RESID 61 (G): C 171.770 171.770 173.650 -1.880 RESID 61 (G): CA 44.378 44.378 44.509 -0.131 RESID 61 (G): H 7.993 7.993 8.280 -0.287 RESID 62 (H): N 119.886 119.886 118.365 1.521 RESID 62 (H): HA 4.648 4.648 4.936 -0.288 RESID 62 (H): C 175.030 175.030 175.344 -0.314 RESID 62 (H): CA 56.512 56.512 56.114 0.398 RESID 62 (H): CB 32.223 32.223 32.887 -0.664 RESID 62 (H): H 9.169 9.169 8.890 0.279 RESID 63 (T): N 125.520 125.520 114.864 10.656 RESID 63 (T): HA 4.789 4.789 4.549 0.240 RESID 63 (T): C 172.790 172.790 172.226 0.564 RESID 63 (T): CA 58.820 58.820 60.790 -1.970 RESID 63 (T): CB 68.221 68.221 71.685 -3.464 RESID 64 (F): N 125.400 125.400 118.923 6.477 RESID 64 (F): HA 5.107 5.107 4.922 0.185 RESID 64 (F): C 175.960 175.960 174.386 1.574 RESID 64 (F): CA 55.653 55.653 55.730 -0.077 RESID 64 (F): CB 42.154 42.154 40.320 1.834 RESID 64 (F): H 8.787 8.787 7.992 0.795 RESID 65 (I): N 121.692 121.692 122.918 -1.226 RESID 65 (I): HA 3.997 3.997 3.947 0.050 RESID 65 (I): C 176.130 176.130 175.501 0.629 RESID 65 (I): CA 63.293 63.293 62.085 1.208 RESID 65 (I): CB 38.464 38.464 39.124 -0.660 RESID 65 (I): H 8.731 8.731 8.326 0.405 RESID 66 (D): N 117.254 117.254 116.668 0.586 RESID 66 (D): HA 4.610 4.610 4.872 -0.262 RESID 66 (D): C 175.730 175.730 174.723 1.007 RESID 66 (D): CA 54.001 54.001 54.257 -0.256 RESID 66 (D): CB 40.467 40.467 42.178 -1.711 RESID 66 (D): H 8.432 8.432 7.896 0.536 RESID 67 (R): N 119.705 119.705 120.468 -0.763 RESID 67 (R): HA 4.862 4.862 4.203 0.659 RESID 67 (R): C 172.710 172.710 175.244 -2.534 RESID 67 (R): CA 53.460 53.460 56.091 -2.631 RESID 67 (R): CB 32.134 32.134 28.924 3.210 RESID 67 (R): H 7.789 7.789 8.634 -0.845 RESID 68 (P): HA 4.332 4.332 3.741 0.591 RESID 68 (P): C 176.880 176.880 177.074 -0.194 RESID 68 (P): CA 64.468 64.468 64.623 -0.155 RESID 68 (P): CB 32.411 32.411 31.337 1.075 RESID 69 (N): N 113.699 113.699 115.467 -1.768 RESID 69 (N): HA 4.872 4.872 4.619 0.253 RESID 69 (N): C 174.510 174.510 174.280 0.230 RESID 69 (N): CA 53.187 53.187 53.779 -0.592 RESID 69 (N): CB 38.728 38.728 37.182 1.546 RESID 69 (N): H 8.485 8.485 8.803 -0.318 RESID 70 (Y): N 120.850 120.850 118.444 2.406 RESID 70 (Y): HA 4.673 4.673 4.612 0.061 RESID 70 (Y): C 175.380 175.380 175.245 0.135 RESID 70 (Y): CA 57.518 57.518 58.778 -1.260 RESID 70 (Y): CB 40.697 40.697 41.555 -0.858 RESID 70 (Y): H 7.906 7.906 7.880 0.026 RESID 71 (Q): N 127.817 127.817 119.454 8.363 RESID 71 (Q): HA 3.020 3.020 4.240 -1.220 RESID 71 (Q): C 175.450 175.450 177.005 -1.555 RESID 71 (Q): CA 59.286 59.286 55.877 3.409 RESID 71 (Q): CB 25.185 25.185 29.639 -4.454 RESID 71 (Q): H 9.200 9.200 7.566 1.634 RESID 72 (F): N 121.430 121.430 119.245 2.185 RESID 72 (F): HA 5.064 5.064 4.280 0.784 RESID 72 (F): C 176.550 176.550 178.012 -1.462 RESID 72 (F): CA 52.341 52.341 59.596 -7.255 RESID 72 (F): CB 37.731 37.731 37.727 0.004 RESID 72 (F): H 8.378 8.378 8.674 -0.296 RESID 73 (T): N 121.742 121.742 116.158 5.584 RESID 73 (T): HA 4.176 4.176 4.022 0.154 RESID 73 (T): C 175.710 175.710 175.826 -0.116 RESID 73 (T): CA 68.104 68.104 66.290 1.814 RESID 73 (T): CB 69.543 69.543 68.234 1.309 RESID 73 (T): H 8.853 8.853 8.397 0.456 RESID 74 (N): N 117.260 117.260 119.662 -2.402 RESID 74 (N): HA 5.081 5.081 4.776 0.305 RESID 74 (N): C 176.690 176.690 176.434 0.256 RESID 74 (N): CA 52.326 52.326 52.033 0.293 RESID 74 (N): CB 39.614 39.614 38.069 1.545 RESID 74 (N): H 9.807 9.807 7.980 1.827 RESID 75 (L): N 122.386 122.386 120.612 1.774 RESID 75 (L): HA 3.455 3.455 3.990 -0.535 RESID 75 (L): C 176.090 176.090 178.265 -2.175 RESID 75 (L): CA 57.548 57.548 56.579 0.969 RESID 75 (L): CB 41.058 41.058 40.929 0.129 RESID 75 (L): H 7.781 7.781 8.102 -0.321 RESID 76 (K): N 112.361 112.361 119.184 -6.823 RESID 76 (K): HA 4.299 4.299 4.143 0.156 RESID 76 (K): C 175.780 175.780 177.475 -1.695 RESID 76 (K): CA 57.627 57.627 58.616 -0.989 RESID 76 (K): CB 31.550 31.550 31.863 -0.313 RESID 76 (K): H 7.503 7.503 7.668 -0.165 RESID 77 (A): N 123.518 123.518 121.080 2.438 RESID 77 (A): HA 4.260 4.260 4.388 -0.128 RESID 77 (A): C 178.480 178.480 177.330 1.150 RESID 77 (A): CA 53.030 53.030 52.368 0.662 RESID 77 (A): CB 19.412 19.412 19.178 0.234 RESID 77 (A): H 7.872 7.872 7.808 0.064 RESID 78 (A): N 120.458 120.458 120.492 -0.034 RESID 78 (A): HA 4.088 4.088 4.364 -0.276 RESID 78 (A): C 174.780 174.780 176.136 -1.356 RESID 78 (A): CA 51.953 51.953 51.473 0.480 RESID 78 (A): CB 19.194 19.194 20.982 -1.788 RESID 78 (A): H 8.077 8.077 7.456 0.621 RESID 79 (K): N 116.811 116.811 117.095 -0.284 RESID 79 (K): HA 4.577 4.577 4.742 -0.165 RESID 79 (K): C 176.560 176.560 176.305 0.255 RESID 79 (K): CA 54.039 54.039 54.810 -0.771 RESID 79 (K): CB 35.860 35.860 35.127 0.733 RESID 79 (K): H 8.397 8.397 8.146 0.251 RESID 80 (K): N 120.563 120.563 119.549 1.014 RESID 80 (K): HA 3.604 3.604 4.371 -0.767 RESID 80 (K): C 177.710 177.710 176.328 1.382 RESID 80 (K): CA 59.783 59.783 57.825 1.958 RESID 80 (K): CB 31.520 31.520 32.033 -0.513 RESID 80 (K): H 8.574 8.574 8.606 -0.032 RESID 81 (G): N 114.630 114.630 107.436 7.194 RESID 81 (G): C 174.530 174.530 173.086 1.444 RESID 81 (G): CA 45.080 45.080 44.459 0.621 RESID 81 (G): H 9.240 9.240 7.972 1.268 RESID 82 (S): N 119.022 119.022 117.308 1.714 RESID 82 (S): HA 4.285 4.285 4.775 -0.490 RESID 82 (S): C 173.990 173.990 173.413 0.577 RESID 82 (S): CA 61.863 61.863 57.832 4.031 RESID 82 (S): CB 63.409 63.409 66.502 -3.093 RESID 82 (S): H 8.610 8.610 7.752 0.858 RESID 83 (M): N 122.063 122.063 125.256 -3.193 RESID 83 (M): HA 5.123 5.123 4.300 0.823 RESID 83 (M): C 176.200 176.200 175.354 0.846 RESID 83 (M): CA 53.772 53.772 55.014 -1.242 RESID 83 (M): CB 32.105 32.105 32.508 -0.403 RESID 83 (M): H 8.486 8.486 8.755 -0.269 RESID 84 (V): N 121.268 121.268 128.520 -7.252 RESID 84 (V): HA 4.438 4.438 4.093 0.345 RESID 84 (V): C 173.730 173.730 175.151 -1.421 RESID 84 (V): CA 60.769 60.769 61.433 -0.664 RESID 84 (V): CB 35.552 35.552 31.348 4.204 RESID 84 (V): H 8.784 8.784 9.186 -0.402 RESID 85 (Y): N 123.674 123.674 128.825 -5.151 RESID 85 (Y): HA 5.688 5.688 4.988 0.700 RESID 85 (Y): C 174.790 174.790 174.871 -0.081 RESID 85 (Y): CA 55.812 55.812 57.635 -1.823 RESID 85 (Y): CB 40.740 40.740 39.188 1.552 RESID 85 (Y): H 9.296 9.296 9.389 -0.093 RESID 86 (F): N 125.339 125.339 126.621 -1.282 RESID 86 (F): HA 5.997 5.997 5.289 0.708 RESID 86 (F): C 173.530 173.530 173.850 -0.320 RESID 86 (F): CA 53.702 53.702 55.700 -1.998 RESID 86 (F): CB 42.873 42.873 41.477 1.396 RESID 86 (F): H 9.665 9.665 9.753 -0.088 RESID 87 (K): N 130.196 130.196 129.145 1.051 RESID 87 (K): HA 5.163 5.163 4.889 0.274 RESID 87 (K): C 175.040 175.040 175.643 -0.603 RESID 87 (K): CA 55.362 55.362 55.030 0.332 RESID 87 (K): CB 34.381 34.381 33.783 0.598 RESID 87 (K): H 9.434 9.434 9.178 0.256 RESID 88 (V): N 121.182 121.182 123.814 -2.632 RESID 88 (V): HA 4.374 4.374 4.453 -0.079 RESID 88 (V): C 175.770 175.770 175.496 0.274 RESID 88 (V): CA 59.360 59.360 60.270 -0.910 RESID 88 (V): CB 33.952 33.952 30.579 3.373 RESID 88 (V): H 8.072 8.072 8.661 -0.589 RESID 89 (G): N 115.699 115.699 115.957 -0.258 RESID 89 (G): C 175.140 175.140 174.597 0.543 RESID 89 (G): CA 47.237 47.237 46.866 0.371 RESID 89 (G): H 9.071 9.071 7.985 1.086 RESID 90 (N): N 124.843 124.843 122.850 1.993 RESID 90 (N): HA 4.790 4.790 4.777 0.013 RESID 90 (N): C 174.960 174.960 174.687 0.273 RESID 90 (N): CA 53.126 53.126 53.770 -0.644 RESID 90 (N): CB 38.672 38.672 39.672 -1.000 RESID 90 (N): H 9.015 9.015 8.410 0.605 RESID 91 (E): N 121.207 121.207 120.222 0.985 RESID 91 (E): HA 4.614 4.614 4.622 -0.008 RESID 91 (E): C 175.740 175.740 175.052 0.688 RESID 91 (E): CA 55.763 55.763 55.397 0.366 RESID 91 (E): CB 32.505 32.505 32.493 0.012 RESID 91 (E): H 8.459 8.459 7.556 0.903 RESID 92 (T): N 120.456 120.456 118.707 1.749 RESID 92 (T): HA 4.662 4.662 5.003 -0.341 RESID 92 (T): C 174.150 174.150 173.759 0.391 RESID 92 (T): CA 62.719 62.719 61.211 1.508 RESID 92 (T): CB 69.590 69.590 69.880 -0.290 RESID 92 (T): H 8.755 8.755 8.526 0.229 RESID 93 (R): N 129.018 129.018 127.637 1.381 RESID 93 (R): HA 4.512 4.512 4.509 0.003 RESID 93 (R): C 174.530 174.530 174.960 -0.430 RESID 93 (R): CA 56.040 56.040 54.542 1.498 RESID 93 (R): CB 32.703 32.703 31.834 0.869 RESID 93 (R): H 9.333 9.333 8.896 0.437 RESID 94 (K): N 122.361 122.361 125.299 -2.938 RESID 94 (K): HA 5.116 5.116 4.975 0.141 RESID 94 (K): C 174.680 174.680 175.448 -0.768 RESID 94 (K): CA 55.194 55.194 55.607 -0.413 RESID 94 (K): CB 35.582 35.582 33.564 2.018 RESID 94 (K): H 8.415 8.415 8.632 -0.217 RESID 95 (Y): N 119.716 119.716 122.180 -2.464 RESID 95 (Y): HA 5.068 5.068 5.008 0.060 RESID 95 (Y): C 173.340 173.340 174.481 -1.141 RESID 95 (Y): CA 55.226 55.226 56.703 -1.477 RESID 95 (Y): CB 43.500 43.500 42.453 1.047 RESID 95 (Y): H 9.063 9.063 9.190 -0.127 RESID 96 (K): N 119.676 119.676 123.287 -3.611 RESID 96 (K): HA 5.110 5.110 5.077 0.033 RESID 96 (K): C 176.800 176.800 176.991 -0.191 RESID 96 (K): CA 54.248 54.248 54.136 0.112 RESID 96 (K): CB 36.440 36.440 34.949 1.491 RESID 96 (K): H 8.997 8.997 8.632 0.365 RESID 97 (M): N 125.305 125.305 127.142 -1.837 RESID 97 (M): HA 4.566 4.566 4.898 -0.332 RESID 97 (M): C 176.090 176.090 175.779 0.311 RESID 97 (M): CA 57.123 57.123 55.007 2.116 RESID 97 (M): CB 32.490 32.490 30.040 2.450 RESID 97 (M): H 9.234 9.234 8.396 0.838 RESID 98 (T): N 120.886 120.886 115.424 5.462 RESID 98 (T): HA 4.569 4.569 4.501 0.068 RESID 98 (T): C 173.850 173.850 175.923 -2.073 RESID 98 (T): CA 62.730 62.730 63.871 -1.141 RESID 98 (T): CB 70.844 70.844 69.204 1.640 RESID 98 (T): H 10.168 10.168 8.325 1.843 RESID 99 (S): N 115.211 115.211 117.949 -2.738 RESID 99 (S): HA 4.632 4.632 4.723 -0.091 RESID 99 (S): CA 58.227 58.227 58.041 0.186 RESID 99 (S): CB 64.728 64.728 64.330 0.398 RESID 99 (S): H 7.853 7.853 7.719 0.134 RESID 100 (I): N 125.517 125.517 125.564 -0.047 RESID 100 (I): HA 4.702 4.702 4.588 0.114 RESID 100 (I): C 175.820 175.820 175.039 0.781 RESID 100 (I): CA 61.004 61.004 60.723 0.281 RESID 100 (I): CB 41.608 41.608 39.728 1.880 RESID 100 (I): H 8.117 8.117 8.730 -0.613 RESID 101 (R): N 124.429 124.429 127.169 -2.740 RESID 101 (R): HA 4.708 4.708 4.726 -0.018 RESID 101 (R): C 173.570 173.570 174.258 -0.688 RESID 101 (R): CA 54.861 54.861 54.029 0.832 RESID 101 (R): CB 33.844 33.844 33.529 0.315 RESID 101 (R): H 8.805 8.805 8.013 0.792 RESID 102 (D): N 121.743 121.743 122.358 -0.615 RESID 102 (D): HA 5.265 5.265 5.323 -0.058 RESID 102 (D): C 175.910 175.910 174.878 1.032 RESID 102 (D): CA 54.192 54.192 53.012 1.180 RESID 102 (D): CB 42.057 42.057 42.326 -0.269 RESID 102 (D): H 8.393 8.393 8.394 -0.001 RESID 103 (V): N 123.458 123.458 119.160 4.298 RESID 103 (V): HA 4.753 4.753 4.433 0.320 RESID 103 (V): CA 60.180 60.180 60.058 0.122 RESID 103 (V): CB 34.781 34.781 36.491 -1.710 RESID 103 (V): H 9.200 9.200 9.075 0.125 RESID 105 (P): HA 4.388 4.388 4.343 0.045 RESID 105 (P): CA 63.347 63.347 63.614 -0.267 RESID 105 (P): CB 32.699 32.699 31.261 1.438 RESID 106 (T): N 100.190 100.190 118.997 -18.807 RESID 106 (T): HA 4.258 4.258 4.442 -0.184 RESID 106 (T): C 175.040 175.040 173.679 1.361 RESID 106 (T): CA 60.672 60.672 61.097 -0.425 RESID 106 (T): CB 68.779 68.779 71.282 -2.503 RESID 106 (T): H 6.681 6.681 8.043 -1.362 RESID 107 (D): N 126.302 126.302 125.922 0.380 RESID 107 (D): HA 4.960 4.960 4.628 0.332 RESID 107 (D): C 176.660 176.660 177.777 -1.117 RESID 107 (D): CA 55.029 55.029 54.998 0.031 RESID 107 (D): CB 39.480 39.480 41.941 -2.462 RESID 107 (D): H 7.671 7.671 8.531 -0.860 RESID 108 (V): N 116.378 116.378 116.274 0.104 RESID 108 (V): HA 3.949 3.949 4.093 -0.144 RESID 108 (V): C 177.490 177.490 175.483 2.007 RESID 108 (V): CA 63.284 63.284 63.792 -0.508 RESID 108 (V): CB 31.781 31.781 32.105 -0.324 RESID 108 (V): H 8.066 8.066 8.452 -0.386 RESID 109 (E): HA 4.260 4.260 4.336 -0.076 RESID 109 (E): C 176.140 176.140 178.188 -2.048 RESID 109 (E): CA 58.060 58.060 57.580 0.480 RESID 109 (E): CB 28.643 28.643 29.623 -0.980 RESID 109 (E): H 9.121 9.121 8.356 0.765 RESID 110 (V): N 116.420 116.420 117.525 -1.105 RESID 110 (V): HA 3.893 3.893 3.810 0.083 RESID 110 (V): C 176.870 176.870 176.041 0.829 RESID 110 (V): CA 63.867 63.867 64.798 -0.931 RESID 110 (V): CB 31.664 31.664 32.095 -0.431 RESID 110 (V): H 7.585 7.585 7.510 0.075 RESID 111 (L): N 119.022 119.022 112.917 6.105 RESID 111 (L): HA 4.206 4.206 4.662 -0.456 RESID 111 (L): C 178.110 178.110 174.817 3.293 RESID 111 (L): CA 54.651 54.651 53.489 1.162 RESID 111 (L): CB 41.509 41.509 43.411 -1.902 RESID 112 (D): N 120.959 120.959 119.373 1.586 RESID 112 (D): HA 4.562 4.562 4.737 -0.175 RESID 112 (D): C 177.040 177.040 176.143 0.897 RESID 112 (D): CA 55.007 55.007 54.018 0.989 RESID 112 (D): CB 41.168 41.168 41.837 -0.669 RESID 112 (D): H 7.628 7.628 8.268 -0.640 RESID 113 (E): N 120.673 120.673 119.683 0.990 RESID 113 (E): HA 4.638 4.638 4.331 0.307 RESID 113 (E): C 177.250 177.250 176.026 1.224 RESID 113 (E): CA 55.922 55.922 56.300 -0.378 RESID 113 (E): CB 31.638 31.638 29.658 1.980 RESID 113 (E): H 8.703 8.703 8.612 0.091 RESID 114 (Q): N 124.108 124.108 125.120 -1.012 RESID 114 (Q): HA 4.357 4.357 4.376 -0.019 RESID 114 (Q): C 175.220 175.220 175.929 -0.709 RESID 114 (Q): CA 53.657 53.657 55.458 -1.801 RESID 114 (Q): CB 28.340 28.340 28.868 -0.528 RESID 114 (Q): H 8.516 8.516 8.702 -0.186 RESID 115 (K): N 122.057 122.057 125.739 -3.682 RESID 115 (K): HA 4.021 4.021 4.425 -0.404 RESID 115 (K): CA 57.685 57.685 56.050 1.635 RESID 115 (K): CB 32.359 32.359 32.119 0.240 RESID 115 (K): H 8.228 8.228 8.651 -0.423 RESID 116 (G): N 111.583 111.583 112.090 -0.507 RESID 116 (G): C 174.220 174.220 174.646 -0.426 RESID 116 (G): CA 45.392 45.392 45.636 -0.244 RESID 116 (G): H 8.739 8.739 8.803 -0.064 RESID 117 (K): N 119.104 119.104 120.696 -1.592 RESID 117 (K): HA 4.483 4.483 4.545 -0.062 RESID 117 (K): C 176.280 176.280 177.113 -0.833 RESID 117 (K): CA 55.070 55.070 55.650 -0.580 RESID 117 (K): CB 33.843 33.843 33.799 0.044 RESID 117 (K): H 7.562 7.562 7.752 -0.190 RESID 118 (D): N 119.595 119.595 120.978 -1.383 RESID 118 (D): HA 4.581 4.581 4.584 -0.003 RESID 118 (D): C 176.570 176.570 176.662 -0.092 RESID 118 (D): CA 54.828 54.828 55.415 -0.587 RESID 118 (D): CB 41.630 41.630 40.843 0.787 RESID 118 (D): H 8.163 8.163 8.650 -0.487 RESID 119 (K): N 121.920 121.920 121.286 0.634 RESID 119 (K): HA 4.652 4.652 4.802 -0.150 RESID 119 (K): C 175.840 175.840 175.600 0.240 RESID 119 (K): CA 58.059 58.059 55.642 2.417 RESID 119 (K): CB 32.959 32.959 31.256 1.703 RESID 119 (K): H 8.935 8.935 8.405 0.530 RESID 120 (Q): N 116.152 116.152 120.538 -4.386 RESID 120 (Q): HA 5.746 5.746 5.046 0.700 RESID 120 (Q): C 174.440 174.440 174.441 -0.001 RESID 120 (Q): CA 53.930 53.930 53.583 0.347 RESID 120 (Q): CB 34.366 34.366 31.383 2.983 RESID 120 (Q): H 9.537 9.537 8.101 1.436 RESID 121 (L): N 121.469 121.469 125.308 -3.839 RESID 121 (L): HA 5.266 5.266 4.893 0.373 RESID 121 (L): C 176.490 176.490 176.727 -0.237 RESID 121 (L): CA 52.743 52.743 54.088 -1.345 RESID 121 (L): CB 45.256 45.256 42.443 2.813 RESID 121 (L): H 8.921 8.921 9.054 -0.133 RESID 122 (T): N 120.027 120.027 123.616 -3.589 RESID 122 (T): HA 4.549 4.549 4.474 0.075 RESID 122 (T): C 173.350 173.350 173.813 -0.463 RESID 122 (T): CA 62.453 62.453 62.508 -0.055 RESID 122 (T): CB 69.386 69.386 68.378 1.008 RESID 122 (T): H 8.981 8.981 9.157 -0.176 RESID 123 (L): N 127.519 127.519 129.528 -2.009 RESID 123 (L): HA 5.304 5.304 4.719 0.585 RESID 123 (L): C 175.880 175.880 176.063 -0.183 RESID 123 (L): CA 52.777 52.777 54.727 -1.950 RESID 123 (L): CB 41.165 41.165 41.381 -0.216 RESID 123 (L): H 9.465 9.465 9.004 0.461 RESID 124 (I): N 123.708 123.708 127.215 -3.507 RESID 124 (I): HA 4.986 4.986 4.264 0.722 RESID 124 (I): C 177.140 177.140 175.359 1.781 RESID 124 (I): CA 60.141 60.141 61.441 -1.300 RESID 124 (I): CB 42.304 42.304 36.773 5.531 RESID 124 (I): H 9.267 9.267 9.100 0.167 RESID 125 (T): N 116.782 116.782 124.017 -7.235 RESID 125 (T): HA 5.172 5.172 4.798 0.374 RESID 125 (T): C 174.550 174.550 173.519 1.031 RESID 125 (T): CA 59.877 59.877 61.525 -1.648 RESID 125 (T): CB 70.597 70.597 69.344 1.253 RESID 125 (T): H 8.831 8.831 8.715 0.116 RESID 126 (C): N 120.923 120.923 127.696 -6.773 RESID 126 (C): HA 4.542 4.542 4.561 -0.019 RESID 126 (C): C 172.560 172.560 175.205 -2.645 RESID 126 (C): CA 55.046 55.046 58.585 -3.539 RESID 126 (C): CB 41.712 41.712 25.972 15.740 RESID 126 (C): H 8.194 8.194 9.181 -0.987 RESID 127 (D): N 120.945 120.945 126.759 -5.814 RESID 127 (D): HA 5.332 5.332 4.600 0.732 RESID 127 (D): C 174.530 174.530 174.396 0.134 RESID 127 (D): CA 52.913 52.913 54.297 -1.384 RESID 127 (D): CB 45.333 45.333 39.977 5.356 RESID 127 (D): H 8.829 8.829 8.750 0.079 RESID 128 (D): N 120.123 120.123 122.640 -2.517 RESID 128 (D): HA 4.360 4.360 5.015 -0.655 RESID 128 (D): C 174.820 174.820 174.380 0.440 RESID 128 (D): CA 54.949 54.949 53.849 1.099 RESID 128 (D): CB 39.459 39.459 42.571 -3.112 RESID 128 (D): H 9.271 9.271 8.064 1.207 RESID 129 (Y): N 123.570 123.570 124.886 -1.316 RESID 129 (Y): HA 3.753 3.753 4.709 -0.956 RESID 129 (Y): C 175.320 175.320 172.981 2.339 RESID 129 (Y): CA 59.258 59.258 58.559 0.699 RESID 129 (Y): CB 36.106 36.106 40.699 -4.593 RESID 129 (Y): H 8.498 8.498 7.997 0.501 RESID 130 (N): N 128.701 128.701 124.592 4.109 RESID 130 (N): HA 4.491 4.491 4.420 0.071 RESID 130 (N): C 174.820 174.820 174.585 0.235 RESID 130 (N): CA 51.459 51.459 51.662 -0.203 RESID 130 (N): CB 38.788 38.788 39.966 -1.178 RESID 130 (N): H 8.019 8.019 8.514 -0.495 RESID 131 (E): N 123.511 123.511 124.868 -1.357 RESID 131 (E): HA 3.685 3.685 4.315 -0.630 RESID 131 (E): C 177.710 177.710 177.558 0.152 RESID 131 (E): CA 58.127 58.127 58.154 -0.027 RESID 131 (E): CB 29.414 29.414 29.693 -0.279 RESID 131 (E): H 8.694 8.694 8.511 0.183 RESID 132 (K): N 118.025 118.025 120.470 -2.445 RESID 132 (K): HA 4.129 4.129 4.100 0.029 RESID 132 (K): C 178.440 178.440 177.532 0.908 RESID 132 (K): CA 58.172 58.172 58.784 -0.612 RESID 132 (K): CB 32.291 32.291 32.733 -0.442 RESID 132 (K): H 8.108 8.108 8.105 0.003 RESID 133 (T): N 106.535 106.535 110.025 -3.490 RESID 133 (T): HA 4.261 4.261 4.402 -0.141 RESID 133 (T): C 176.430 176.430 173.640 2.790 RESID 133 (T): CA 61.154 61.154 61.389 -0.235 RESID 133 (T): CB 69.668 69.668 69.358 0.310 RESID 133 (T): H 7.139 7.139 7.874 -0.735 RESID 134 (G): N 111.728 111.728 110.632 1.096 RESID 134 (G): C 173.740 173.740 173.833 -0.093 RESID 134 (G): CA 45.836 45.836 45.847 -0.011 RESID 134 (G): H 8.343 8.343 8.197 0.146 RESID 135 (V): N 116.553 116.553 118.709 -2.156 RESID 135 (V): HA 4.249 4.249 4.153 0.096 RESID 135 (V): C 174.850 174.850 175.718 -0.868 RESID 135 (V): CA 60.267 60.267 61.050 -0.783 RESID 135 (V): CB 35.118 35.118 32.881 2.237 RESID 135 (V): H 6.845 6.845 7.683 -0.838 RESID 136 (W): N 125.632 125.632 125.821 -0.189 RESID 136 (W): HA 4.437 4.437 5.290 -0.853 RESID 136 (W): C 175.910 175.910 174.699 1.211 RESID 136 (W): CA 57.060 57.060 54.853 2.207 RESID 136 (W): CB 29.174 29.174 29.779 -0.605 RESID 136 (W): H 8.546 8.546 7.942 0.604 RESID 137 (E): N 123.199 123.199 124.639 -1.440 RESID 137 (E): HA 4.255 4.255 4.598 -0.343 RESID 137 (E): C 175.840 175.840 175.887 -0.047 RESID 137 (E): CA 58.699 58.699 56.244 2.455 RESID 137 (E): CB 30.366 30.366 31.395 -1.029 RESID 137 (E): H 8.371 8.371 9.462 -1.091 RESID 138 (K): N 118.299 118.299 117.578 0.721 RESID 138 (K): HA 4.910 4.910 4.679 0.231 RESID 138 (K): C 177.520 177.520 175.023 2.497 RESID 138 (K): CA 55.263 55.263 55.544 -0.281 RESID 138 (K): CB 35.856 35.856 36.984 -1.128 RESID 138 (K): H 8.423 8.423 7.709 0.714 RESID 139 (R): N 123.393 123.393 116.924 6.469 RESID 139 (R): HA 5.260 5.260 5.042 0.218 RESID 139 (R): C 175.220 175.220 173.948 1.272 RESID 139 (R): CA 54.803 54.803 54.697 0.106 RESID 139 (R): CB 35.882 35.882 34.306 1.576 RESID 139 (R): H 8.655 8.655 8.946 -0.291 RESID 140 (K): HA 4.929 4.929 5.031 -0.102 RESID 140 (K): C 174.760 174.760 174.724 0.036 RESID 140 (K): CA 55.507 55.507 54.879 0.628 RESID 140 (K): CB 35.856 35.856 36.536 -0.680 RESID 140 (K): H 8.420 8.420 8.986 -0.566 RESID 141 (I): N 118.091 118.091 121.879 -3.788 RESID 141 (I): HA 5.385 5.385 4.748 0.637 RESID 141 (I): C 173.910 173.910 174.777 -0.867 RESID 141 (I): CA 58.544 58.544 60.010 -1.466 RESID 141 (I): CB 40.349 40.349 39.054 1.295 RESID 141 (I): H 8.837 8.837 8.724 0.113 RESID 142 (F): N 125.366 125.366 127.442 -2.076 RESID 142 (F): HA 4.901 4.901 5.087 -0.186 RESID 142 (F): C 174.680 174.680 175.179 -0.499 RESID 142 (F): CA 55.861 55.861 55.977 -0.116 RESID 142 (F): CB 39.423 39.423 39.804 -0.381 RESID 142 (F): H 9.389 9.389 9.108 0.281 RESID 143 (V): N 123.641 123.641 126.084 -2.443 RESID 143 (V): HA 4.904 4.904 4.675 0.229 RESID 143 (V): C 174.780 174.780 174.811 -0.031 RESID 143 (V): CA 61.262 61.262 61.351 -0.089 RESID 143 (V): CB 33.464 33.464 31.859 1.605 RESID 143 (V): H 9.194 9.194 9.098 0.096 RESID 144 (A): N 131.115 131.115 131.454 -0.339 RESID 144 (A): HA 5.314 5.314 5.201 0.113 RESID 144 (A): C 175.610 175.610 176.642 -1.032 RESID 144 (A): CA 49.848 49.848 49.786 0.062 RESID 144 (A): CB 22.243 22.243 20.026 2.217 RESID 144 (A): H 9.148 9.148 9.013 0.135 RESID 145 (T): N 118.525 118.525 120.718 -2.193 RESID 145 (T): HA 4.980 4.980 4.620 0.360 RESID 145 (T): C 174.760 174.760 174.201 0.559 RESID 145 (T): CA 62.232 62.232 61.283 0.949 RESID 145 (T): CB 70.337 70.337 70.278 0.059 RESID 145 (T): H 8.705 8.705 8.219 0.486 RESID 146 (E): N 128.082 128.082 128.410 -0.328 RESID 146 (E): HA 4.148 4.148 3.937 0.211 RESID 146 (E): C 175.630 175.630 174.942 0.688 RESID 146 (E): CA 57.610 57.610 58.234 -0.624 RESID 146 (E): CB 30.350 30.350 30.175 0.174 RESID 146 (E): H 9.217 9.217 8.560 0.657 RESID 147 (V): N 124.620 124.620 125.388 -0.768 RESID 147 (V): HA 4.252 4.252 4.348 -0.096 RESID 147 (V): C 174.650 174.650 174.551 0.099 RESID 147 (V): CA 61.006 61.006 59.636 1.370 RESID 147 (V): CB 33.785 33.785 36.114 -2.329 RESID 147 (V): H 8.184 8.184 7.892 0.292 N HA C CA CB H RESID 3 (A): -2.229 -0.068 0.669 0.437 0.234 0.052 RESID 4 (K): -2.908 -0.208 ----- 1.888 -0.236 0.291 RESID 5 (P): ----- 0.136 -0.080 -0.618 0.309 ----- RESID 6 (Q): -4.506 -0.044 1.135 -0.425 0.457 0.167 RESID 7 (I): 2.190 -0.320 ----- 1.050 0.719 -0.036 RESID 8 (P): ----- -0.533 1.332 2.616 -0.898 ----- RESID 9 (K): 3.998 -0.215 1.968 0.621 -0.789 0.019 RESID 10 (D): -1.833 -0.092 0.821 -0.371 -1.008 -0.424 RESID 11 (K): 5.297 -0.476 -1.009 1.429 -1.111 0.122 RESID 12 (S): -2.973 -0.192 0.739 -0.402 0.894 0.354 RESID 13 (K): 1.949 0.057 -1.002 -0.345 0.458 -0.242 RESID 14 (V): -5.048 -1.180 0.552 2.947 1.592 -0.974 RESID 15 (A): -0.838 -0.027 0.487 -0.696 1.206 0.957 RESID 16 (G): 1.584 ----- -1.362 0.289 ----- 0.284 RESID 17 (Y): -1.634 0.074 -0.097 0.104 1.484 0.362 RESID 18 (I): -2.821 0.403 -1.398 -1.897 2.227 0.362 RESID 19 (E): -3.681 0.097 0.623 -0.458 0.726 -0.049 RESID 20 (I): -3.382 -0.016 ----- 0.336 -0.267 -0.029 RESID 21 (P): ----- 0.246 1.466 0.234 0.143 ----- RESID 22 (D): -1.294 -0.023 -0.544 0.387 0.268 1.122 RESID 23 (A): -1.102 0.168 -0.338 -0.606 2.038 0.152 RESID 24 (D): 1.273 0.090 -0.433 0.491 0.331 0.284 RESID 25 (I): -0.925 -0.162 1.290 0.327 0.701 -1.016 RESID 26 (K): 4.617 -0.066 0.292 1.554 -0.612 1.209 RESID 27 (E): -1.294 0.418 ----- -0.707 2.194 0.339 RESID 28 (P): ----- 0.096 -1.023 -0.763 1.303 ----- RESID 29 (V): -5.675 0.327 -0.216 -2.330 1.892 -0.381 RESID 30 (Y): -0.185 -0.720 ----- 1.995 -0.950 1.237 RESID 31 (P): ----- -0.543 -2.056 1.804 -0.650 ----- RESID 32 (G): 0.276 ----- 0.862 0.038 ----- 0.212 RESID 33 (P): ----- -0.478 -0.305 -1.239 2.776 ----- RESID 34 (A): -3.177 0.131 -0.829 -1.260 -0.896 -1.078 RESID 35 (T): -2.166 -0.036 ----- 0.705 -1.262 -0.171 RESID 36 (P): ----- 0.118 0.246 0.825 -0.174 ----- RESID 37 (E): -1.341 -0.048 0.008 0.464 0.615 -0.502 RESID 38 (Q): 3.526 0.565 0.747 -0.411 -0.062 0.237 RESID 39 (L): -1.236 0.151 -0.172 -0.321 0.654 0.345 RESID 40 (N): -1.244 0.242 0.951 -0.658 -0.116 -0.448 RESID 41 (R): 3.755 -0.289 -0.010 0.277 -2.251 -0.117 RESID 42 (G): 2.310 ----- -0.482 0.929 ----- -0.124 RESID 43 (V): -2.565 -0.534 0.874 0.252 -2.760 -0.032 RESID 44 (S): -5.194 0.292 -0.062 1.331 1.844 -0.827 RESID 45 (F): 0.649 -0.391 -1.063 0.666 -1.481 -0.248 RESID 46 (A): -2.187 -0.664 2.510 3.184 -1.828 -0.939 RESID 47 (E): -3.814 0.126 -1.316 -1.005 2.212 0.369 RESID 48 (E): -1.741 -0.571 0.084 -0.136 0.876 0.397 RESID 49 (N): -2.865 0.054 -0.067 0.308 -1.853 0.408 RESID 50 (E): -1.135 0.209 -1.723 -2.180 -0.008 -0.567 RESID 51 (S): -1.644 0.015 0.041 -1.118 0.313 1.018 RESID 52 (L): -2.264 0.134 0.212 -0.368 -1.976 0.108 RESID 53 (D): 2.676 0.202 0.336 -0.158 0.730 0.196 RESID 54 (D): 4.184 -0.373 0.645 1.812 -1.985 -0.115 RESID 55 (Q): 2.950 -0.384 -0.559 2.508 -3.667 ----- RESID 56 (N): -3.544 0.111 1.017 -1.847 -1.138 1.461 RESID 57 (I): 9.121 -0.065 -0.282 2.375 2.119 -0.190 RESID 58 (S): -0.501 0.935 1.002 -0.971 0.532 -1.124 RESID 59 (I): 1.917 -0.628 -1.970 1.201 2.887 0.274 RESID 60 (A): -0.326 0.095 -1.683 -0.234 -0.096 -0.126 RESID 61 (G): -6.628 ----- -1.880 -0.131 ----- -0.287 RESID 62 (H): 1.521 -0.288 -0.314 0.398 -0.664 0.279 RESID 63 (T): 10.656 0.240 0.564 -1.970 -3.464 ----- RESID 64 (F): 6.477 0.185 1.574 -0.077 1.834 0.795 RESID 65 (I): -1.226 0.050 0.629 1.208 -0.660 0.405 RESID 66 (D): 0.586 -0.262 1.007 -0.256 -1.711 0.536 RESID 67 (R): -0.763 0.659 -2.534 -2.631 3.210 -0.845 RESID 68 (P): ----- 0.591 -0.194 -0.155 1.075 ----- RESID 69 (N): -1.768 0.253 0.230 -0.592 1.546 -0.318 RESID 70 (Y): 2.406 0.061 0.135 -1.260 -0.858 0.026 RESID 71 (Q): 8.363 -1.220 -1.555 3.409 -4.454 1.634 RESID 72 (F): 2.185 0.784 -1.462 -7.255 0.004 -0.296 RESID 73 (T): 5.584 0.154 -0.116 1.814 1.309 0.456 RESID 74 (N): -2.402 0.305 0.256 0.293 1.545 1.827 RESID 75 (L): 1.774 -0.535 -2.175 0.969 0.129 -0.321 RESID 76 (K): -6.823 0.156 -1.695 -0.989 -0.313 -0.165 RESID 77 (A): 2.438 -0.128 1.150 0.662 0.234 0.064 RESID 78 (A): -0.034 -0.276 -1.356 0.480 -1.788 0.621 RESID 79 (K): -0.284 -0.165 0.255 -0.771 0.733 0.251 RESID 80 (K): 1.014 -0.767 1.382 1.958 -0.513 -0.032 RESID 81 (G): 7.194 ----- 1.444 0.621 ----- 1.268 RESID 82 (S): 1.714 -0.490 0.577 4.031 -3.093 0.858 RESID 83 (M): -3.193 0.823 0.846 -1.242 -0.403 -0.269 RESID 84 (V): -7.252 0.345 -1.421 -0.664 4.204 -0.402 RESID 85 (Y): -5.151 0.700 -0.081 -1.823 1.552 -0.093 RESID 86 (F): -1.282 0.708 -0.320 -1.998 1.396 -0.088 RESID 87 (K): 1.051 0.274 -0.603 0.332 0.598 0.256 RESID 88 (V): -2.632 -0.079 0.274 -0.910 3.373 -0.589 RESID 89 (G): -0.258 ----- 0.543 0.371 ----- 1.086 RESID 90 (N): 1.993 0.013 0.273 -0.644 -1.000 0.605 RESID 91 (E): 0.985 -0.008 0.688 0.366 0.012 0.903 RESID 92 (T): 1.749 -0.341 0.391 1.508 -0.290 0.229 RESID 93 (R): 1.381 0.003 -0.430 1.498 0.869 0.437 RESID 94 (K): -2.938 0.141 -0.768 -0.413 2.018 -0.217 RESID 95 (Y): -2.464 0.060 -1.141 -1.477 1.047 -0.127 RESID 96 (K): -3.611 0.033 -0.191 0.112 1.491 0.365 RESID 97 (M): -1.837 -0.332 0.311 2.116 2.450 0.838 RESID 98 (T): 5.462 0.068 -2.073 -1.141 1.640 1.843 RESID 99 (S): -2.738 -0.091 ----- 0.186 0.398 0.134 RESID 100 (I): -0.047 0.114 0.781 0.281 1.880 -0.613 RESID 101 (R): -2.740 -0.018 -0.688 0.832 0.315 0.792 RESID 102 (D): -0.615 -0.058 1.032 1.180 -0.269 -0.001 RESID 103 (V): 4.298 0.320 ----- 0.122 -1.710 0.125 RESID 105 (P): ----- 0.045 ----- -0.267 1.438 ----- RESID 106 (T): -18.807 -0.184 1.361 -0.425 -2.503 -1.362 RESID 107 (D): 0.380 0.332 -1.117 0.031 -2.462 -0.860 RESID 108 (V): 0.104 -0.144 2.007 -0.508 -0.324 -0.386 RESID 109 (E): ----- -0.076 -2.048 0.480 -0.980 0.765 RESID 110 (V): -1.105 0.083 0.829 -0.931 -0.431 0.075 RESID 111 (L): 6.105 -0.456 3.293 1.162 -1.902 ----- RESID 112 (D): 1.586 -0.175 0.897 0.989 -0.669 -0.640 RESID 113 (E): 0.990 0.307 1.224 -0.378 1.980 0.091 RESID 114 (Q): -1.012 -0.019 -0.709 -1.801 -0.528 -0.186 RESID 115 (K): -3.682 -0.404 ----- 1.635 0.240 -0.423 RESID 116 (G): -0.507 ----- -0.426 -0.244 ----- -0.064 RESID 117 (K): -1.592 -0.062 -0.833 -0.580 0.044 -0.190 RESID 118 (D): -1.383 -0.003 -0.092 -0.587 0.787 -0.487 RESID 119 (K): 0.634 -0.150 0.240 2.417 1.703 0.530 RESID 120 (Q): -4.386 0.700 -0.001 0.347 2.983 1.436 RESID 121 (L): -3.839 0.373 -0.237 -1.345 2.813 -0.133 RESID 122 (T): -3.589 0.075 -0.463 -0.055 1.008 -0.176 RESID 123 (L): -2.009 0.585 -0.183 -1.950 -0.216 0.461 RESID 124 (I): -3.507 0.722 1.781 -1.300 5.531 0.167 RESID 125 (T): -7.235 0.374 1.031 -1.648 1.253 0.116 RESID 126 (C): -6.773 -0.019 -2.645 -3.539 15.740 -0.987 RESID 127 (D): -5.814 0.732 0.134 -1.384 5.356 0.079 RESID 128 (D): -2.517 -0.655 0.440 1.099 -3.112 1.207 RESID 129 (Y): -1.316 -0.956 2.339 0.699 -4.593 0.501 RESID 130 (N): 4.109 0.071 0.235 -0.203 -1.178 -0.495 RESID 131 (E): -1.357 -0.630 0.152 -0.027 -0.279 0.183 RESID 132 (K): -2.445 0.029 0.908 -0.612 -0.442 0.003 RESID 133 (T): -3.490 -0.141 2.790 -0.235 0.310 -0.735 RESID 134 (G): 1.096 ----- -0.093 -0.011 ----- 0.146 RESID 135 (V): -2.156 0.096 -0.868 -0.783 2.237 -0.838 RESID 136 (W): -0.189 -0.853 1.211 2.207 -0.605 0.604 RESID 137 (E): -1.440 -0.343 -0.047 2.455 -1.029 -1.091 RESID 138 (K): 0.721 0.231 2.497 -0.281 -1.128 0.714 RESID 139 (R): 6.469 0.218 1.272 0.106 1.576 -0.291 RESID 140 (K): ----- -0.102 0.036 0.628 -0.680 -0.566 RESID 141 (I): -3.788 0.637 -0.867 -1.466 1.295 0.113 RESID 142 (F): -2.076 -0.186 -0.499 -0.116 -0.381 0.281 RESID 143 (V): -2.443 0.229 -0.031 -0.089 1.605 0.096 RESID 144 (A): -0.339 0.113 -1.032 0.062 2.217 0.135 RESID 145 (T): -2.193 0.360 0.559 0.949 0.059 0.486 RESID 146 (E): -0.328 0.211 0.688 -0.624 0.174 0.657 RESID 147 (V): -0.768 -0.096 0.099 1.370 -2.329 0.292 DATA CS_STAT_INFO N RMS: 3.738 ppm Count: 133 Average Difference: 0.637 +/- 3.697 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 153 Average Difference: 0.029 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 135 Average Difference: -0.053 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 145 Average Difference: -0.051 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 2.185 ppm Count: 137 Average Difference: -0.329 +/- 2.168 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 132 Average Difference: -0.104 +/- 0.619 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 5.372 -1.004 RESID 2 (Q): C 175.240 175.240 173.722 1.518 RESID 2 (Q): CA 55.688 55.688 54.861 0.827 RESID 2 (Q): CB 29.642 29.642 31.789 -2.147 RESID 3 (A): N 126.679 126.679 123.096 3.583 RESID 3 (A): HA 4.311 4.311 4.584 -0.273 RESID 3 (A): C 177.330 177.330 175.816 1.514 RESID 3 (A): CA 52.309 52.309 51.572 0.737 RESID 3 (A): CB 19.368 19.368 20.370 -1.002 RESID 3 (A): H 8.499 8.499 8.412 0.087 RESID 4 (K): N 122.322 122.322 121.354 0.968 RESID 4 (K): HA 4.563 4.563 4.549 0.014 RESID 4 (K): CA 54.090 54.090 54.248 -0.158 RESID 4 (K): CB 32.376 32.376 32.637 -0.261 RESID 4 (K): H 8.319 8.319 8.252 0.067 RESID 5 (P): HA 4.440 4.440 4.292 0.148 RESID 5 (P): C 175.750 175.750 176.097 -0.347 RESID 5 (P): CA 63.027 63.027 63.374 -0.347 RESID 5 (P): CB 32.097 32.097 31.747 0.350 RESID 6 (Q): N 118.538 118.538 121.811 -3.273 RESID 6 (Q): HA 4.575 4.575 4.577 -0.002 RESID 6 (Q): C 175.530 175.530 174.878 0.652 RESID 6 (Q): CA 54.046 54.046 54.310 -0.264 RESID 6 (Q): CB 32.079 32.079 32.214 -0.135 RESID 6 (Q): H 8.300 8.300 8.109 0.191 RESID 7 (I): N 125.023 125.023 121.988 3.035 RESID 7 (I): HA 4.251 4.251 4.369 -0.118 RESID 7 (I): CA 60.105 60.105 58.945 1.160 RESID 7 (I): CB 38.994 38.994 38.074 0.920 RESID 7 (I): H 8.583 8.583 8.366 0.217 RESID 8 (P): HA 4.259 4.259 4.754 -0.495 RESID 8 (P): C 176.970 176.970 176.376 0.594 RESID 8 (P): CA 64.933 64.933 62.230 2.703 RESID 8 (P): CB 32.197 32.197 33.216 -1.019 RESID 9 (K): N 119.660 119.660 115.987 3.673 RESID 9 (K): HA 4.270 4.270 4.525 -0.255 RESID 9 (K): C 177.250 177.250 175.645 1.605 RESID 9 (K): CA 56.435 56.435 56.169 0.266 RESID 9 (K): CB 32.530 32.530 32.974 -0.444 RESID 9 (K): H 8.225 8.225 8.297 -0.072 RESID 10 (D): N 118.815 118.815 121.593 -2.778 RESID 10 (D): HA 4.604 4.604 4.741 -0.137 RESID 10 (D): C 176.650 176.650 175.654 0.996 RESID 10 (D): CA 53.190 53.190 53.272 -0.082 RESID 10 (D): CB 41.349 41.349 41.881 -0.532 RESID 10 (D): H 7.431 7.431 7.731 -0.300 RESID 11 (K): N 124.165 124.165 118.579 5.586 RESID 11 (K): HA 3.907 3.907 4.455 -0.548 RESID 11 (K): C 175.770 175.770 175.394 0.376 RESID 11 (K): CA 58.103 58.103 56.105 1.998 RESID 11 (K): CB 31.758 31.758 33.224 -1.466 RESID 11 (K): H 8.493 8.493 8.411 0.082 RESID 12 (S): N 111.394 111.394 112.763 -1.369 RESID 12 (S): HA 4.303 4.303 4.315 -0.012 RESID 12 (S): C 174.080 174.080 173.440 0.640 RESID 12 (S): CA 58.527 58.527 57.100 1.427 RESID 12 (S): CB 64.762 64.762 63.656 1.106 RESID 12 (S): H 8.678 8.678 7.850 0.828 RESID 13 (K): N 124.407 124.407 122.293 2.114 RESID 13 (K): HA 4.517 4.517 4.543 -0.026 RESID 13 (K): C 174.050 174.050 175.442 -1.392 RESID 13 (K): CA 54.713 54.713 54.882 -0.169 RESID 13 (K): CB 33.820 33.820 33.663 0.157 RESID 13 (K): H 7.620 7.620 7.954 -0.334 RESID 14 (V): N 119.792 119.792 124.117 -4.325 RESID 14 (V): HA 2.900 2.900 4.191 -1.291 RESID 14 (V): C 176.720 176.720 176.150 0.570 RESID 14 (V): CA 63.991 63.991 61.489 2.502 RESID 14 (V): CB 32.697 32.697 30.271 2.426 RESID 14 (V): H 7.821 7.821 8.860 -1.039 RESID 15 (A): N 128.347 128.347 129.250 -0.903 RESID 15 (A): HA 4.401 4.401 4.430 -0.029 RESID 15 (A): C 176.960 176.960 176.737 0.223 RESID 15 (A): CA 52.340 52.340 53.182 -0.842 RESID 15 (A): CB 21.979 21.979 20.742 1.237 RESID 15 (A): H 9.307 9.307 8.646 0.661 RESID 16 (G): N 104.404 104.404 103.589 0.815 RESID 16 (G): C 170.170 170.170 171.580 -1.410 RESID 16 (G): CA 45.522 45.522 45.285 0.237 RESID 16 (G): H 7.405 7.405 7.311 0.094 RESID 17 (Y): N 117.528 117.528 119.346 -1.818 RESID 17 (Y): HA 5.285 5.285 4.903 0.382 RESID 17 (Y): C 174.370 174.370 173.955 0.415 RESID 17 (Y): CA 57.439 57.439 57.734 -0.295 RESID 17 (Y): CB 42.924 42.924 42.316 0.609 RESID 17 (Y): H 8.917 8.917 8.830 0.087 RESID 18 (I): N 123.131 123.131 124.540 -1.409 RESID 18 (I): HA 5.575 5.575 5.245 0.330 RESID 18 (I): C 172.860 172.860 173.963 -1.103 RESID 18 (I): CA 57.480 57.480 58.998 -1.518 RESID 18 (I): CB 42.581 42.581 41.633 0.948 RESID 18 (I): H 9.468 9.468 8.793 0.675 RESID 19 (E): N 126.401 126.401 129.532 -3.131 RESID 19 (E): HA 5.481 5.481 5.430 0.051 RESID 19 (E): C 175.910 175.910 175.387 0.523 RESID 19 (E): CA 54.340 54.340 54.889 -0.549 RESID 19 (E): CB 33.870 33.870 32.925 0.945 RESID 19 (E): H 9.336 9.336 9.383 -0.047 RESID 20 (I): N 121.571 121.571 125.739 -4.168 RESID 20 (I): HA 4.995 4.995 4.947 0.048 RESID 20 (I): CA 58.423 58.423 58.245 0.178 RESID 20 (I): CB 39.658 39.658 39.252 0.406 RESID 20 (I): H 8.791 8.791 9.205 -0.414 RESID 21 (P): HA 4.597 4.597 4.291 0.306 RESID 21 (P): C 180.260 180.260 178.701 1.559 RESID 21 (P): CA 66.040 66.040 65.762 0.278 RESID 21 (P): CB 32.103 32.103 32.000 0.103 RESID 22 (D): N 118.233 118.233 119.031 -0.798 RESID 22 (D): HA 4.430 4.430 4.442 -0.012 RESID 22 (D): C 175.920 175.920 176.614 -0.694 RESID 22 (D): CA 56.904 56.904 56.747 0.157 RESID 22 (D): CB 40.129 40.129 40.193 -0.063 RESID 22 (D): H 9.847 9.847 8.806 1.041 RESID 23 (A): N 117.465 117.465 118.459 -0.994 RESID 23 (A): HA 4.514 4.514 4.327 0.187 RESID 23 (A): C 175.850 175.850 176.369 -0.519 RESID 23 (A): CA 50.045 50.045 50.848 -0.803 RESID 23 (A): CB 21.971 21.971 19.799 2.172 RESID 23 (A): H 7.499 7.499 7.338 0.161 RESID 24 (D): N 119.319 119.319 116.969 2.350 RESID 24 (D): HA 4.317 4.317 4.251 0.066 RESID 24 (D): C 174.610 174.610 175.318 -0.708 RESID 24 (D): CA 55.609 55.609 55.309 0.300 RESID 24 (D): CB 39.919 39.919 39.882 0.037 RESID 24 (D): H 8.103 8.103 7.870 0.233 RESID 25 (I): N 116.375 116.375 119.924 -3.549 RESID 25 (I): HA 4.414 4.414 3.794 0.620 RESID 25 (I): C 176.540 176.540 174.978 1.562 RESID 25 (I): CA 60.980 60.980 61.630 -0.650 RESID 25 (I): CB 40.753 40.753 37.654 3.099 RESID 25 (I): H 7.081 7.081 7.806 -0.725 RESID 26 (K): N 133.878 133.878 128.516 5.362 RESID 26 (K): HA 5.072 5.072 5.099 -0.027 RESID 26 (K): C 175.010 175.010 174.933 0.077 RESID 26 (K): CA 56.936 56.936 55.339 1.597 RESID 26 (K): CB 33.730 33.730 32.958 0.772 RESID 26 (K): H 9.440 9.440 8.479 0.961 RESID 27 (E): N 123.836 123.836 121.762 2.074 RESID 27 (E): HA 5.242 5.242 4.895 0.347 RESID 27 (E): CA 52.440 52.440 53.119 -0.679 RESID 27 (E): CB 34.397 34.397 31.428 2.969 RESID 27 (E): H 8.941 8.941 8.142 0.799 RESID 28 (P): HA 4.269 4.269 4.442 -0.173 RESID 28 (P): C 174.590 174.590 175.555 -0.965 RESID 28 (P): CA 61.601 61.601 62.338 -0.737 RESID 28 (P): CB 32.693 32.693 32.408 0.285 RESID 29 (V): N 120.301 120.301 119.994 0.307 RESID 29 (V): HA 4.224 4.224 3.933 0.291 RESID 29 (V): C 174.930 174.930 174.930 0.000 RESID 29 (V): CA 60.019 60.019 61.176 -1.157 RESID 29 (V): CB 33.542 33.542 32.659 0.883 RESID 29 (V): H 8.235 8.235 8.534 -0.299 RESID 30 (Y): N 127.543 127.543 126.654 0.889 RESID 30 (Y): HA 4.657 4.657 5.657 -1.000 RESID 30 (Y): CA 57.678 57.678 55.406 2.272 RESID 30 (Y): CB 38.442 38.442 39.242 -0.800 RESID 30 (Y): H 9.292 9.292 8.934 0.358 RESID 31 (P): HA 4.501 4.501 4.976 -0.475 RESID 31 (P): C 174.470 174.470 176.029 -1.559 RESID 31 (P): CA 63.901 63.901 62.326 1.575 RESID 31 (P): CB 33.651 33.651 33.201 0.450 RESID 32 (G): N 106.993 106.993 107.342 -0.349 RESID 32 (G): C 172.720 172.720 172.291 0.429 RESID 32 (G): CA 44.575 44.575 45.260 -0.685 RESID 32 (G): H 8.701 8.701 8.044 0.657 RESID 33 (P): HA 4.037 4.037 4.560 -0.523 RESID 33 (P): C 176.030 176.030 176.138 -0.108 RESID 33 (P): CA 61.581 61.581 62.025 -0.444 RESID 33 (P): CB 35.019 35.019 30.241 4.778 RESID 34 (A): N 123.690 123.690 122.082 1.608 RESID 34 (A): HA 4.280 4.280 4.085 0.195 RESID 34 (A): C 176.520 176.520 176.832 -0.312 RESID 34 (A): CA 51.693 51.693 52.902 -1.209 RESID 34 (A): CB 17.899 17.899 17.282 0.617 RESID 34 (A): H 7.422 7.422 7.914 -0.492 RESID 35 (T): N 113.816 113.816 115.061 -1.245 RESID 35 (T): HA 4.673 4.673 4.827 -0.154 RESID 35 (T): CA 59.592 59.592 58.719 0.873 RESID 35 (T): CB 68.387 68.387 70.451 -2.063 RESID 35 (T): H 7.732 7.732 7.797 -0.065 RESID 36 (P): HA 4.219 4.219 4.157 0.062 RESID 36 (P): C 178.690 178.690 177.022 1.668 RESID 36 (P): CA 66.303 66.303 65.094 1.208 RESID 36 (P): CB 31.644 31.644 31.901 -0.257 RESID 37 (E): N 114.969 114.969 117.204 -2.235 RESID 37 (E): HA 3.994 3.994 4.123 -0.129 RESID 37 (E): C 178.900 178.900 179.302 -0.402 RESID 37 (E): CA 59.839 59.839 58.442 1.397 RESID 37 (E): CB 29.269 29.269 29.410 -0.141 RESID 37 (E): H 8.375 8.375 8.380 -0.005 RESID 38 (Q): N 122.421 122.421 118.555 3.866 RESID 38 (Q): HA 4.414 4.414 4.113 0.301 RESID 38 (Q): C 178.920 178.920 178.120 0.800 RESID 38 (Q): CA 57.879 57.879 57.886 -0.007 RESID 38 (Q): CB 29.175 29.175 28.951 0.224 RESID 38 (Q): H 7.766 7.766 7.599 0.167 RESID 39 (L): N 117.740 117.740 117.465 0.275 RESID 39 (L): HA 4.669 4.669 4.378 0.291 RESID 39 (L): C 178.720 178.720 177.719 1.001 RESID 39 (L): CA 56.031 56.031 55.667 0.364 RESID 39 (L): CB 41.341 41.341 40.811 0.530 RESID 39 (L): H 8.370 8.370 8.055 0.315 RESID 40 (N): N 115.479 115.479 116.646 -1.167 RESID 40 (N): HA 4.626 4.626 4.867 -0.241 RESID 40 (N): C 177.680 177.680 176.299 1.381 RESID 40 (N): CA 54.958 54.958 54.254 0.704 RESID 40 (N): CB 38.560 38.560 39.374 -0.814 RESID 40 (N): H 7.433 7.433 7.946 -0.513 RESID 41 (R): N 121.156 121.156 118.028 3.128 RESID 41 (R): HA 3.960 3.960 4.482 -0.522 RESID 41 (R): C 176.820 176.820 177.011 -0.191 RESID 41 (R): CA 58.090 58.090 56.587 1.503 RESID 41 (R): CB 29.361 29.361 31.779 -2.418 RESID 41 (R): H 7.729 7.729 7.761 -0.031 RESID 42 (G): N 105.805 105.805 107.099 -1.294 RESID 42 (G): C 171.230 171.230 172.710 -1.480 RESID 42 (G): CA 46.084 46.084 45.244 0.840 RESID 42 (G): H 7.796 7.796 8.078 -0.282 RESID 43 (V): N 117.074 117.074 122.435 -5.361 RESID 43 (V): HA 3.742 3.742 4.654 -0.912 RESID 43 (V): C 175.310 175.310 174.768 0.542 RESID 43 (V): CA 63.294 63.294 62.042 1.252 RESID 43 (V): CB 29.968 29.968 33.125 -3.157 RESID 43 (V): H 8.417 8.417 8.216 0.201 RESID 44 (S): N 117.433 117.433 119.796 -2.363 RESID 44 (S): HA 5.469 5.469 5.458 0.011 RESID 44 (S): C 173.830 173.830 173.331 0.499 RESID 44 (S): CA 57.576 57.576 55.703 1.873 RESID 44 (S): CB 68.363 68.363 66.303 2.060 RESID 44 (S): H 8.076 8.076 8.901 -0.825 RESID 45 (F): N 120.559 120.559 119.678 0.881 RESID 45 (F): HA 4.844 4.844 4.593 0.251 RESID 45 (F): C 175.380 175.380 175.467 -0.087 RESID 45 (F): CA 59.256 59.256 58.453 0.803 RESID 45 (F): CB 38.173 38.173 40.575 -2.402 RESID 45 (F): H 7.763 7.763 8.245 -0.482 RESID 46 (A): N 120.994 120.994 122.540 -1.546 RESID 46 (A): HA 3.851 3.851 4.559 -0.708 RESID 46 (A): C 179.960 179.960 176.924 3.036 RESID 46 (A): CA 55.518 55.518 51.748 3.769 RESID 46 (A): CB 18.536 18.536 20.148 -1.612 RESID 46 (A): H 7.802 7.802 8.926 -1.124 RESID 47 (E): N 115.261 115.261 118.593 -3.332 RESID 47 (E): HA 4.641 4.641 4.564 0.077 RESID 47 (E): C 176.610 176.610 176.381 0.229 RESID 47 (E): CA 54.572 54.572 55.501 -0.929 RESID 47 (E): CB 33.717 33.717 31.083 2.634 RESID 47 (E): H 9.045 9.045 8.028 1.017 RESID 48 (E): N 122.843 122.843 123.831 -0.988 RESID 48 (E): HA 3.605 3.605 4.334 -0.729 RESID 48 (E): C 176.260 176.260 176.876 -0.616 RESID 48 (E): CA 58.659 58.659 58.007 0.652 RESID 48 (E): CB 30.345 30.345 30.316 0.029 RESID 48 (E): H 9.220 9.220 8.935 0.285 RESID 49 (N): N 114.278 114.278 116.641 -2.363 RESID 49 (N): HA 4.813 4.813 4.774 0.039 RESID 49 (N): C 174.530 174.530 175.227 -0.697 RESID 49 (N): CA 52.322 52.322 53.781 -1.459 RESID 49 (N): CB 37.179 37.179 39.512 -2.333 RESID 49 (N): H 8.288 8.288 8.389 -0.101 RESID 50 (E): N 120.295 120.295 121.168 -0.873 RESID 50 (E): HA 4.248 4.248 4.388 -0.140 RESID 50 (E): C 173.650 173.650 175.361 -1.711 RESID 50 (E): CA 55.656 55.656 56.431 -0.775 RESID 50 (E): CB 29.497 29.497 30.195 -0.698 RESID 50 (E): H 6.604 6.604 8.273 -1.669 RESID 51 (S): N 120.204 120.204 116.040 4.164 RESID 51 (S): HA 4.711 4.711 4.700 0.011 RESID 51 (S): C 174.920 174.920 175.787 -0.867 RESID 51 (S): CA 55.810 55.810 56.997 -1.187 RESID 51 (S): CB 65.607 65.607 65.244 0.363 RESID 51 (S): H 9.595 9.595 8.511 1.084 RESID 52 (L): N 123.411 123.411 119.178 4.233 RESID 52 (L): HA 4.295 4.295 4.363 -0.068 RESID 52 (L): C 177.180 177.180 176.829 0.351 RESID 52 (L): CA 55.921 55.921 56.275 -0.354 RESID 52 (L): CB 40.169 40.169 41.668 -1.499 RESID 52 (L): H 8.778 8.778 8.536 0.242 RESID 53 (D): N 118.958 118.958 117.048 1.910 RESID 53 (D): HA 4.867 4.867 4.556 0.311 RESID 53 (D): C 176.010 176.010 176.742 -0.732 RESID 53 (D): CA 54.281 54.281 55.426 -1.145 RESID 53 (D): CB 41.950 41.950 41.403 0.547 RESID 53 (D): H 8.261 8.261 8.226 0.035 RESID 54 (D): N 122.643 122.643 118.776 3.867 RESID 54 (D): HA 4.392 4.392 4.824 -0.432 RESID 54 (D): C 176.670 176.670 176.115 0.555 RESID 54 (D): CA 55.256 55.256 53.989 1.267 RESID 54 (D): CB 40.519 40.519 42.367 -1.848 RESID 54 (D): H 7.326 7.326 7.647 -0.321 RESID 55 (Q): N 119.949 119.949 118.270 1.679 RESID 55 (Q): HA 3.992 3.992 4.441 -0.449 RESID 55 (Q): C 175.280 175.280 176.907 -1.627 RESID 55 (Q): CA 59.550 59.550 57.912 1.638 RESID 55 (Q): CB 26.428 26.428 29.589 -3.161 RESID 56 (N): N 115.264 115.264 119.872 -4.608 RESID 56 (N): HA 5.094 5.094 4.888 0.206 RESID 56 (N): C 175.060 175.060 174.528 0.532 RESID 56 (N): CA 51.118 51.118 52.964 -1.846 RESID 56 (N): CB 38.460 38.460 38.263 0.197 RESID 56 (N): H 9.272 9.272 8.265 1.007 RESID 57 (I): N 132.871 132.871 128.432 4.439 RESID 57 (I): HA 4.276 4.276 4.244 0.032 RESID 57 (I): C 174.360 174.360 175.135 -0.775 RESID 57 (I): CA 61.017 61.017 58.861 2.156 RESID 57 (I): CB 38.941 38.941 36.623 2.318 RESID 57 (I): H 8.140 8.140 7.861 0.279 RESID 58 (S): N 123.550 123.550 124.737 -1.187 RESID 58 (S): HA 5.809 5.809 4.845 0.964 RESID 58 (S): C 174.820 174.820 173.927 0.893 RESID 58 (S): CA 57.523 57.523 57.892 -0.369 RESID 58 (S): CB 64.172 64.172 62.970 1.202 RESID 58 (S): H 8.370 8.370 8.806 -0.436 RESID 59 (I): N 127.136 127.136 125.609 1.527 RESID 59 (I): HA 4.257 4.257 4.346 -0.089 RESID 59 (I): C 172.420 172.420 174.188 -1.768 RESID 59 (I): CA 61.282 61.282 60.079 1.203 RESID 59 (I): CB 42.311 42.311 40.064 2.247 RESID 59 (I): H 9.283 9.283 8.341 0.942 RESID 60 (A): N 129.776 129.776 128.753 1.023 RESID 60 (A): HA 5.626 5.626 5.067 0.559 RESID 60 (A): C 174.470 174.470 176.448 -1.978 RESID 60 (A): CA 49.721 49.721 50.163 -0.442 RESID 60 (A): CB 22.858 22.858 20.846 2.012 RESID 60 (A): H 9.194 9.194 9.225 -0.031 RESID 61 (G): N 102.548 102.548 112.518 -9.970 RESID 61 (G): C 171.770 171.770 174.459 -2.689 RESID 61 (G): CA 44.378 44.378 44.453 -0.075 RESID 61 (G): H 7.993 7.993 8.524 -0.531 RESID 62 (H): N 119.886 119.886 125.886 -6.000 RESID 62 (H): HA 4.648 4.648 4.298 0.350 RESID 62 (H): C 175.030 175.030 175.129 -0.099 RESID 62 (H): CA 56.512 56.512 59.633 -3.121 RESID 62 (H): CB 32.223 32.223 30.489 1.734 RESID 62 (H): H 9.169 9.169 8.535 0.634 RESID 63 (T): N 125.520 125.520 107.830 17.690 RESID 63 (T): HA 4.789 4.789 4.344 0.445 RESID 63 (T): C 172.790 172.790 172.673 0.117 RESID 63 (T): CA 58.820 58.820 61.642 -2.822 RESID 63 (T): CB 68.221 68.221 70.121 -1.900 RESID 64 (F): N 125.400 125.400 119.351 6.049 RESID 64 (F): HA 5.107 5.107 4.944 0.163 RESID 64 (F): C 175.960 175.960 174.973 0.987 RESID 64 (F): CA 55.653 55.653 57.050 -1.397 RESID 64 (F): CB 42.154 42.154 39.575 2.579 RESID 64 (F): H 8.787 8.787 8.466 0.321 RESID 65 (I): N 121.692 121.692 122.072 -0.380 RESID 65 (I): HA 3.997 3.997 3.978 0.019 RESID 65 (I): C 176.130 176.130 175.347 0.783 RESID 65 (I): CA 63.293 63.293 62.242 1.051 RESID 65 (I): CB 38.464 38.464 38.593 -0.129 RESID 65 (I): H 8.731 8.731 8.504 0.227 RESID 66 (D): N 117.254 117.254 119.798 -2.544 RESID 66 (D): HA 4.610 4.610 4.712 -0.102 RESID 66 (D): C 175.730 175.730 175.572 0.158 RESID 66 (D): CA 54.001 54.001 54.382 -0.381 RESID 66 (D): CB 40.467 40.467 41.867 -1.400 RESID 66 (D): H 8.432 8.432 8.547 -0.115 RESID 67 (R): N 119.705 119.705 121.515 -1.810 RESID 67 (R): HA 4.862 4.862 4.781 0.081 RESID 67 (R): C 172.710 172.710 174.864 -2.154 RESID 67 (R): CA 53.460 53.460 53.093 0.367 RESID 67 (R): CB 32.134 32.134 30.191 1.944 RESID 67 (R): H 7.789 7.789 8.377 -0.588 RESID 68 (P): HA 4.332 4.332 3.892 0.440 RESID 68 (P): C 176.880 176.880 176.983 -0.103 RESID 68 (P): CA 64.468 64.468 64.728 -0.260 RESID 68 (P): CB 32.411 32.411 31.497 0.914 RESID 69 (N): N 113.699 113.699 113.585 0.114 RESID 69 (N): HA 4.872 4.872 4.468 0.404 RESID 69 (N): C 174.510 174.510 174.379 0.131 RESID 69 (N): CA 53.187 53.187 53.491 -0.304 RESID 69 (N): CB 38.728 38.728 36.734 1.994 RESID 69 (N): H 8.485 8.485 8.663 -0.178 RESID 70 (Y): N 120.850 120.850 119.920 0.930 RESID 70 (Y): HA 4.673 4.673 4.668 0.005 RESID 70 (Y): C 175.380 175.380 173.707 1.673 RESID 70 (Y): CA 57.518 57.518 57.974 -0.455 RESID 70 (Y): CB 40.697 40.697 38.743 1.954 RESID 70 (Y): H 7.906 7.906 7.770 0.136 RESID 71 (Q): N 127.817 127.817 117.852 9.965 RESID 71 (Q): HA 3.020 3.020 4.708 -1.688 RESID 71 (Q): C 175.450 175.450 174.985 0.465 RESID 71 (Q): CA 59.286 59.286 54.933 4.353 RESID 71 (Q): CB 25.185 25.185 31.296 -6.111 RESID 71 (Q): H 9.200 9.200 7.782 1.418 RESID 72 (F): N 121.430 121.430 120.697 0.733 RESID 72 (F): HA 5.064 5.064 4.552 0.512 RESID 72 (F): C 176.550 176.550 177.589 -1.039 RESID 72 (F): CA 52.341 52.341 59.419 -7.078 RESID 72 (F): CB 37.731 37.731 38.773 -1.042 RESID 72 (F): H 8.378 8.378 8.974 -0.596 RESID 73 (T): N 121.742 121.742 116.002 5.740 RESID 73 (T): HA 4.176 4.176 4.130 0.046 RESID 73 (T): C 175.710 175.710 175.337 0.373 RESID 73 (T): CA 68.104 68.104 65.785 2.319 RESID 73 (T): CB 69.543 69.543 68.391 1.152 RESID 73 (T): H 8.853 8.853 8.398 0.455 RESID 74 (N): N 117.260 117.260 119.512 -2.252 RESID 74 (N): HA 5.081 5.081 4.755 0.326 RESID 74 (N): C 176.690 176.690 176.271 0.419 RESID 74 (N): CA 52.326 52.326 52.414 -0.088 RESID 74 (N): CB 39.614 39.614 38.434 1.180 RESID 74 (N): H 9.807 9.807 7.598 2.209 RESID 75 (L): N 122.386 122.386 122.096 0.290 RESID 75 (L): HA 3.455 3.455 4.141 -0.686 RESID 75 (L): C 176.090 176.090 177.503 -1.413 RESID 75 (L): CA 57.548 57.548 56.144 1.404 RESID 75 (L): CB 41.058 41.058 41.720 -0.662 RESID 75 (L): H 7.781 7.781 7.610 0.171 RESID 76 (K): N 112.361 112.361 119.568 -7.207 RESID 76 (K): HA 4.299 4.299 4.079 0.220 RESID 76 (K): C 175.780 175.780 177.210 -1.430 RESID 76 (K): CA 57.627 57.627 58.374 -0.747 RESID 76 (K): CB 31.550 31.550 31.326 0.223 RESID 76 (K): H 7.503 7.503 7.941 -0.438 RESID 77 (A): N 123.518 123.518 121.719 1.799 RESID 77 (A): HA 4.260 4.260 4.174 0.086 RESID 77 (A): C 178.480 178.480 177.210 1.270 RESID 77 (A): CA 53.030 53.030 52.931 0.099 RESID 77 (A): CB 19.412 19.412 18.781 0.631 RESID 77 (A): H 7.872 7.872 7.636 0.236 RESID 78 (A): N 120.458 120.458 119.212 1.246 RESID 78 (A): HA 4.088 4.088 4.345 -0.257 RESID 78 (A): C 174.780 174.780 175.815 -1.035 RESID 78 (A): CA 51.953 51.953 51.269 0.684 RESID 78 (A): CB 19.194 19.194 20.814 -1.620 RESID 78 (A): H 8.077 8.077 7.284 0.793 RESID 79 (K): N 116.811 116.811 117.574 -0.763 RESID 79 (K): HA 4.577 4.577 4.690 -0.113 RESID 79 (K): C 176.560 176.560 177.500 -0.940 RESID 79 (K): CA 54.039 54.039 55.041 -1.002 RESID 79 (K): CB 35.860 35.860 34.678 1.182 RESID 79 (K): H 8.397 8.397 8.444 -0.047 RESID 80 (K): N 120.563 120.563 119.043 1.520 RESID 80 (K): HA 3.604 3.604 4.165 -0.561 RESID 80 (K): C 177.710 177.710 177.125 0.585 RESID 80 (K): CA 59.783 59.783 58.760 1.023 RESID 80 (K): CB 31.520 31.520 32.029 -0.509 RESID 80 (K): H 8.574 8.574 8.666 -0.092 RESID 81 (G): N 114.630 114.630 104.818 9.812 RESID 81 (G): C 174.530 174.530 173.537 0.993 RESID 81 (G): CA 45.080 45.080 44.078 1.002 RESID 81 (G): H 9.240 9.240 8.027 1.213 RESID 82 (S): N 119.022 119.022 116.569 2.453 RESID 82 (S): HA 4.285 4.285 4.585 -0.300 RESID 82 (S): C 173.990 173.990 174.004 -0.014 RESID 82 (S): CA 61.863 61.863 57.856 4.007 RESID 82 (S): CB 63.409 63.409 64.448 -1.039 RESID 82 (S): H 8.610 8.610 7.918 0.692 RESID 83 (M): N 122.063 122.063 124.938 -2.875 RESID 83 (M): HA 5.123 5.123 4.242 0.881 RESID 83 (M): C 176.200 176.200 175.243 0.957 RESID 83 (M): CA 53.772 53.772 55.144 -1.372 RESID 83 (M): CB 32.105 32.105 31.340 0.765 RESID 83 (M): H 8.486 8.486 8.921 -0.435 RESID 84 (V): N 121.268 121.268 125.964 -4.696 RESID 84 (V): HA 4.438 4.438 4.153 0.285 RESID 84 (V): C 173.730 173.730 174.946 -1.216 RESID 84 (V): CA 60.769 60.769 61.892 -1.123 RESID 84 (V): CB 35.552 35.552 32.127 3.425 RESID 84 (V): H 8.784 8.784 8.811 -0.027 RESID 85 (Y): N 123.674 123.674 128.139 -4.465 RESID 85 (Y): HA 5.688 5.688 5.472 0.216 RESID 85 (Y): C 174.790 174.790 175.068 -0.278 RESID 85 (Y): CA 55.812 55.812 56.707 -0.895 RESID 85 (Y): CB 40.740 40.740 39.997 0.743 RESID 85 (Y): H 9.296 9.296 9.450 -0.154 RESID 86 (F): N 125.339 125.339 126.014 -0.675 RESID 86 (F): HA 5.997 5.997 5.333 0.664 RESID 86 (F): C 173.530 173.530 174.192 -0.662 RESID 86 (F): CA 53.702 53.702 55.344 -1.642 RESID 86 (F): CB 42.873 42.873 41.643 1.230 RESID 86 (F): H 9.665 9.665 9.357 0.308 RESID 87 (K): N 130.196 130.196 128.900 1.296 RESID 87 (K): HA 5.163 5.163 5.172 -0.009 RESID 87 (K): C 175.040 175.040 175.274 -0.234 RESID 87 (K): CA 55.362 55.362 54.907 0.455 RESID 87 (K): CB 34.381 34.381 33.307 1.074 RESID 87 (K): H 9.434 9.434 9.215 0.219 RESID 88 (V): N 121.182 121.182 119.925 1.257 RESID 88 (V): HA 4.374 4.374 4.402 -0.028 RESID 88 (V): C 175.770 175.770 176.193 -0.423 RESID 88 (V): CA 59.360 59.360 60.007 -0.647 RESID 88 (V): CB 33.952 33.952 31.847 2.105 RESID 88 (V): H 8.072 8.072 7.811 0.261 RESID 89 (G): N 115.699 115.699 116.765 -1.066 RESID 89 (G): C 175.140 175.140 174.542 0.598 RESID 89 (G): CA 47.237 47.237 45.490 1.747 RESID 89 (G): H 9.071 9.071 8.758 0.313 RESID 90 (N): N 124.843 124.843 114.124 10.719 RESID 90 (N): HA 4.790 4.790 4.392 0.398 RESID 90 (N): C 174.960 174.960 174.477 0.483 RESID 90 (N): CA 53.126 53.126 54.642 -1.516 RESID 90 (N): CB 38.672 38.672 38.374 0.298 RESID 90 (N): H 9.015 9.015 8.792 0.223 RESID 91 (E): N 121.207 121.207 120.168 1.039 RESID 91 (E): HA 4.614 4.614 4.462 0.152 RESID 91 (E): C 175.740 175.740 175.336 0.404 RESID 91 (E): CA 55.763 55.763 56.202 -0.439 RESID 91 (E): CB 32.505 32.505 31.495 1.010 RESID 91 (E): H 8.459 8.459 7.517 0.942 RESID 92 (T): N 120.456 120.456 118.203 2.253 RESID 92 (T): HA 4.662 4.662 4.986 -0.324 RESID 92 (T): C 174.150 174.150 173.699 0.451 RESID 92 (T): CA 62.719 62.719 61.254 1.465 RESID 92 (T): CB 69.590 69.590 69.934 -0.344 RESID 92 (T): H 8.755 8.755 8.506 0.249 RESID 93 (R): N 129.018 129.018 126.472 2.546 RESID 93 (R): HA 4.512 4.512 4.872 -0.360 RESID 93 (R): C 174.530 174.530 175.287 -0.757 RESID 93 (R): CA 56.040 56.040 54.466 1.574 RESID 93 (R): CB 32.703 32.703 32.521 0.182 RESID 93 (R): H 9.333 9.333 8.838 0.495 RESID 94 (K): N 122.361 122.361 120.980 1.381 RESID 94 (K): HA 5.116 5.116 4.927 0.189 RESID 94 (K): C 174.680 174.680 175.566 -0.886 RESID 94 (K): CA 55.194 55.194 55.739 -0.545 RESID 94 (K): CB 35.582 35.582 33.868 1.714 RESID 94 (K): H 8.415 8.415 8.734 -0.319 RESID 95 (Y): N 119.716 119.716 122.217 -2.501 RESID 95 (Y): HA 5.068 5.068 5.190 -0.122 RESID 95 (Y): C 173.340 173.340 174.547 -1.207 RESID 95 (Y): CA 55.226 55.226 56.820 -1.594 RESID 95 (Y): CB 43.500 43.500 42.271 1.229 RESID 95 (Y): H 9.063 9.063 9.083 -0.020 RESID 96 (K): N 119.676 119.676 121.618 -1.942 RESID 96 (K): HA 5.110 5.110 4.963 0.146 RESID 96 (K): C 176.800 176.800 176.259 0.541 RESID 96 (K): CA 54.248 54.248 54.148 0.100 RESID 96 (K): CB 36.440 36.440 35.347 1.093 RESID 96 (K): H 8.997 8.997 9.111 -0.114 RESID 97 (M): N 125.305 125.305 127.087 -1.782 RESID 97 (M): HA 4.566 4.566 4.971 -0.405 RESID 97 (M): C 176.090 176.090 177.056 -0.966 RESID 97 (M): CA 57.123 57.123 56.425 0.698 RESID 97 (M): CB 32.490 32.490 30.797 1.693 RESID 97 (M): H 9.234 9.234 8.643 0.591 RESID 98 (T): N 120.886 120.886 115.228 5.658 RESID 98 (T): HA 4.569 4.569 4.364 0.205 RESID 98 (T): C 173.850 173.850 175.475 -1.625 RESID 98 (T): CA 62.730 62.730 63.006 -0.276 RESID 98 (T): CB 70.844 70.844 69.375 1.469 RESID 98 (T): H 10.168 10.168 8.641 1.527 RESID 99 (S): N 115.211 115.211 118.160 -2.949 RESID 99 (S): HA 4.632 4.632 4.787 -0.155 RESID 99 (S): CA 58.227 58.227 58.120 0.107 RESID 99 (S): CB 64.728 64.728 65.736 -1.008 RESID 99 (S): H 7.853 7.853 8.065 -0.212 RESID 100 (I): N 125.517 125.517 125.643 -0.126 RESID 100 (I): HA 4.702 4.702 4.950 -0.248 RESID 100 (I): C 175.820 175.820 175.305 0.515 RESID 100 (I): CA 61.004 61.004 60.746 0.258 RESID 100 (I): CB 41.608 41.608 40.613 0.995 RESID 100 (I): H 8.117 8.117 8.756 -0.639 RESID 101 (R): N 124.429 124.429 127.225 -2.796 RESID 101 (R): HA 4.708 4.708 4.740 -0.032 RESID 101 (R): C 173.570 173.570 174.779 -1.209 RESID 101 (R): CA 54.861 54.861 53.660 1.201 RESID 101 (R): CB 33.844 33.844 34.143 -0.299 RESID 101 (R): H 8.805 8.805 8.528 0.277 RESID 102 (D): N 121.743 121.743 120.885 0.858 RESID 102 (D): HA 5.265 5.265 4.797 0.468 RESID 102 (D): C 175.910 175.910 175.822 0.088 RESID 102 (D): CA 54.192 54.192 53.778 0.414 RESID 102 (D): CB 42.057 42.057 41.021 1.036 RESID 102 (D): H 8.393 8.393 8.717 -0.324 RESID 103 (V): N 123.458 123.458 116.990 6.468 RESID 103 (V): HA 4.753 4.753 4.229 0.524 RESID 103 (V): CA 60.180 60.180 60.389 -0.209 RESID 103 (V): CB 34.781 34.781 33.049 1.732 RESID 103 (V): H 9.200 9.200 7.783 1.417 RESID 105 (P): HA 4.388 4.388 4.538 -0.150 RESID 105 (P): CA 63.347 63.347 62.878 0.469 RESID 105 (P): CB 32.699 32.699 32.027 0.672 RESID 106 (T): N 100.190 100.190 118.680 -18.490 RESID 106 (T): HA 4.258 4.258 3.936 0.322 RESID 106 (T): C 175.040 175.040 174.524 0.516 RESID 106 (T): CA 60.672 60.672 66.623 -5.951 RESID 106 (T): CB 68.779 68.779 69.244 -0.465 RESID 106 (T): H 6.681 6.681 8.187 -1.506 RESID 107 (D): N 126.302 126.302 117.278 9.024 RESID 107 (D): HA 4.960 4.960 4.814 0.146 RESID 107 (D): C 176.660 176.660 176.957 -0.297 RESID 107 (D): CA 55.029 55.029 52.878 2.151 RESID 107 (D): CB 39.480 39.480 43.246 -3.766 RESID 107 (D): H 7.671 7.671 7.692 -0.021 RESID 108 (V): N 116.378 116.378 115.084 1.294 RESID 108 (V): HA 3.949 3.949 4.294 -0.345 RESID 108 (V): C 177.490 177.490 176.714 0.776 RESID 108 (V): CA 63.284 63.284 63.670 -0.387 RESID 108 (V): CB 31.781 31.781 32.345 -0.564 RESID 108 (V): H 8.066 8.066 8.541 -0.475 RESID 109 (E): HA 4.260 4.260 4.375 -0.115 RESID 109 (E): C 176.140 176.140 176.509 -0.369 RESID 109 (E): CA 58.060 58.060 57.145 0.915 RESID 109 (E): CB 28.643 28.643 29.990 -1.347 RESID 109 (E): H 9.121 9.121 8.072 1.049 RESID 110 (V): N 116.420 116.420 115.652 0.768 RESID 110 (V): HA 3.893 3.893 4.147 -0.254 RESID 110 (V): C 176.870 176.870 175.054 1.816 RESID 110 (V): CA 63.867 63.867 62.517 1.350 RESID 110 (V): CB 31.664 31.664 31.763 -0.099 RESID 110 (V): H 7.585 7.585 7.497 0.088 RESID 111 (L): N 119.022 119.022 122.497 -3.475 RESID 111 (L): HA 4.206 4.206 4.615 -0.409 RESID 111 (L): C 178.110 178.110 175.817 2.293 RESID 111 (L): CA 54.651 54.651 54.028 0.624 RESID 111 (L): CB 41.509 41.509 43.619 -2.110 RESID 112 (D): N 120.959 120.959 120.162 0.797 RESID 112 (D): HA 4.562 4.562 4.653 -0.091 RESID 112 (D): C 177.040 177.040 175.589 1.451 RESID 112 (D): CA 55.007 55.007 53.276 1.731 RESID 112 (D): CB 41.168 41.168 43.309 -2.141 RESID 112 (D): H 7.628 7.628 8.143 -0.515 RESID 113 (E): N 120.673 120.673 118.140 2.533 RESID 113 (E): HA 4.638 4.638 4.057 0.581 RESID 113 (E): C 177.250 177.250 175.316 1.934 RESID 113 (E): CA 55.922 55.922 57.256 -1.334 RESID 113 (E): CB 31.638 31.638 28.119 3.519 RESID 113 (E): H 8.703 8.703 8.674 0.029 RESID 114 (Q): N 124.108 124.108 117.620 6.488 RESID 114 (Q): HA 4.357 4.357 4.379 -0.022 RESID 114 (Q): C 175.220 175.220 175.461 -0.241 RESID 114 (Q): CA 53.657 53.657 55.699 -2.042 RESID 114 (Q): CB 28.340 28.340 28.599 -0.258 RESID 114 (Q): H 8.516 8.516 8.133 0.383 RESID 115 (K): N 122.057 122.057 125.303 -3.246 RESID 115 (K): HA 4.021 4.021 4.617 -0.596 RESID 115 (K): CA 57.685 57.685 55.605 2.080 RESID 115 (K): CB 32.359 32.359 34.045 -1.687 RESID 115 (K): H 8.228 8.228 8.262 -0.034 RESID 116 (G): N 111.583 111.583 110.986 0.597 RESID 116 (G): C 174.220 174.220 173.939 0.281 RESID 116 (G): CA 45.392 45.392 45.309 0.083 RESID 116 (G): H 8.739 8.739 8.513 0.226 RESID 117 (K): N 119.104 119.104 121.304 -2.200 RESID 117 (K): HA 4.483 4.483 4.639 -0.156 RESID 117 (K): C 176.280 176.280 177.703 -1.423 RESID 117 (K): CA 55.070 55.070 55.609 -0.539 RESID 117 (K): CB 33.843 33.843 33.203 0.640 RESID 117 (K): H 7.562 7.562 8.294 -0.732 RESID 118 (D): N 119.595 119.595 121.064 -1.469 RESID 118 (D): HA 4.581 4.581 4.483 0.098 RESID 118 (D): C 176.570 176.570 176.854 -0.284 RESID 118 (D): CA 54.828 54.828 56.295 -1.467 RESID 118 (D): CB 41.630 41.630 41.042 0.588 RESID 118 (D): H 8.163 8.163 8.644 -0.481 RESID 119 (K): N 121.920 121.920 121.232 0.688 RESID 119 (K): HA 4.652 4.652 4.625 0.027 RESID 119 (K): C 175.840 175.840 175.531 0.309 RESID 119 (K): CA 58.059 58.059 55.372 2.687 RESID 119 (K): CB 32.959 32.959 31.203 1.756 RESID 119 (K): H 8.935 8.935 8.291 0.644 RESID 120 (Q): N 116.152 116.152 120.858 -4.706 RESID 120 (Q): HA 5.746 5.746 4.765 0.981 RESID 120 (Q): C 174.440 174.440 175.343 -0.903 RESID 120 (Q): CA 53.930 53.930 54.422 -0.492 RESID 120 (Q): CB 34.366 34.366 29.707 4.659 RESID 120 (Q): H 9.537 9.537 7.965 1.572 RESID 121 (L): N 121.469 121.469 128.664 -7.195 RESID 121 (L): HA 5.266 5.266 4.393 0.873 RESID 121 (L): C 176.490 176.490 176.536 -0.046 RESID 121 (L): CA 52.743 52.743 54.007 -1.264 RESID 121 (L): CB 45.256 45.256 40.944 4.312 RESID 121 (L): H 8.921 8.921 9.065 -0.144 RESID 122 (T): N 120.027 120.027 122.250 -2.223 RESID 122 (T): HA 4.549 4.549 4.227 0.322 RESID 122 (T): C 173.350 173.350 173.498 -0.148 RESID 122 (T): CA 62.453 62.453 62.639 -0.186 RESID 122 (T): CB 69.386 69.386 67.822 1.564 RESID 122 (T): H 8.981 8.981 8.489 0.492 RESID 123 (L): N 127.519 127.519 129.794 -2.275 RESID 123 (L): HA 5.304 5.304 4.838 0.466 RESID 123 (L): C 175.880 175.880 175.160 0.720 RESID 123 (L): CA 52.777 52.777 53.850 -1.073 RESID 123 (L): CB 41.165 41.165 42.891 -1.726 RESID 123 (L): H 9.465 9.465 8.634 0.831 RESID 124 (I): N 123.708 123.708 127.757 -4.049 RESID 124 (I): HA 4.986 4.986 4.304 0.682 RESID 124 (I): C 177.140 177.140 175.252 1.888 RESID 124 (I): CA 60.141 60.141 60.949 -0.808 RESID 124 (I): CB 42.304 42.304 37.898 4.406 RESID 124 (I): H 9.267 9.267 9.141 0.126 RESID 125 (T): N 116.782 116.782 123.904 -7.122 RESID 125 (T): HA 5.172 5.172 5.521 -0.349 RESID 125 (T): C 174.550 174.550 173.764 0.786 RESID 125 (T): CA 59.877 59.877 60.575 -0.698 RESID 125 (T): CB 70.597 70.597 70.791 -0.194 RESID 125 (T): H 8.831 8.831 8.837 -0.006 RESID 126 (C): N 120.923 120.923 124.627 -3.704 RESID 126 (C): HA 4.542 4.542 4.854 -0.312 RESID 126 (C): C 172.560 172.560 175.326 -2.766 RESID 126 (C): CA 55.046 55.046 58.619 -3.573 RESID 126 (C): CB 41.712 41.712 28.398 13.313 RESID 126 (C): H 8.194 8.194 8.431 -0.237 RESID 127 (D): N 120.945 120.945 124.991 -4.046 RESID 127 (D): HA 5.332 5.332 4.408 0.924 RESID 127 (D): C 174.530 174.530 176.432 -1.902 RESID 127 (D): CA 52.913 52.913 57.781 -4.868 RESID 127 (D): CB 45.333 45.333 41.255 4.078 RESID 127 (D): H 8.829 8.829 8.777 0.052 RESID 128 (D): N 120.123 120.123 116.480 3.643 RESID 128 (D): HA 4.360 4.360 4.808 -0.448 RESID 128 (D): C 174.820 174.820 174.692 0.128 RESID 128 (D): CA 54.949 54.949 53.022 1.927 RESID 128 (D): CB 39.459 39.459 43.947 -4.488 RESID 128 (D): H 9.271 9.271 8.037 1.234 RESID 129 (Y): N 123.570 123.570 120.101 3.469 RESID 129 (Y): HA 3.753 3.753 4.761 -1.008 RESID 129 (Y): C 175.320 175.320 173.569 1.751 RESID 129 (Y): CA 59.258 59.258 57.690 1.569 RESID 129 (Y): CB 36.106 36.106 40.662 -4.556 RESID 129 (Y): H 8.498 8.498 8.571 -0.073 RESID 130 (N): N 128.701 128.701 125.830 2.871 RESID 130 (N): HA 4.491 4.491 4.621 -0.130 RESID 130 (N): C 174.820 174.820 175.581 -0.761 RESID 130 (N): CA 51.459 51.459 51.111 0.348 RESID 130 (N): CB 38.788 38.788 39.966 -1.178 RESID 130 (N): H 8.019 8.019 8.003 0.016 RESID 131 (E): N 123.511 123.511 125.908 -2.397 RESID 131 (E): HA 3.685 3.685 3.849 -0.164 RESID 131 (E): C 177.710 177.710 176.904 0.806 RESID 131 (E): CA 58.127 58.127 58.316 -0.189 RESID 131 (E): CB 29.414 29.414 28.886 0.528 RESID 131 (E): H 8.694 8.694 8.337 0.357 RESID 132 (K): N 118.025 118.025 118.612 -0.587 RESID 132 (K): HA 4.129 4.129 4.059 0.070 RESID 132 (K): C 178.440 178.440 177.291 1.149 RESID 132 (K): CA 58.172 58.172 58.487 -0.315 RESID 132 (K): CB 32.291 32.291 32.777 -0.486 RESID 132 (K): H 8.108 8.108 7.673 0.435 RESID 133 (T): N 106.535 106.535 108.339 -1.804 RESID 133 (T): HA 4.261 4.261 4.484 -0.223 RESID 133 (T): C 176.430 176.430 174.488 1.942 RESID 133 (T): CA 61.154 61.154 63.055 -1.901 RESID 133 (T): CB 69.668 69.668 70.529 -0.861 RESID 133 (T): H 7.139 7.139 7.754 -0.615 RESID 134 (G): N 111.728 111.728 109.306 2.422 RESID 134 (G): C 173.740 173.740 172.436 1.304 RESID 134 (G): CA 45.836 45.836 46.101 -0.265 RESID 134 (G): H 8.343 8.343 7.744 0.599 RESID 135 (V): N 116.553 116.553 119.144 -2.591 RESID 135 (V): HA 4.249 4.249 4.639 -0.390 RESID 135 (V): C 174.850 174.850 173.957 0.893 RESID 135 (V): CA 60.267 60.267 60.825 -0.559 RESID 135 (V): CB 35.118 35.118 35.678 -0.560 RESID 135 (V): H 6.845 6.845 7.550 -0.705 RESID 136 (W): N 125.632 125.632 121.606 4.026 RESID 136 (W): HA 4.437 4.437 5.153 -0.716 RESID 136 (W): C 175.910 175.910 174.815 1.095 RESID 136 (W): CA 57.060 57.060 56.365 0.695 RESID 136 (W): CB 29.174 29.174 29.714 -0.540 RESID 136 (W): H 8.546 8.546 8.465 0.081 RESID 137 (E): N 123.199 123.199 119.885 3.314 RESID 137 (E): HA 4.255 4.255 4.191 0.064 RESID 137 (E): C 175.840 175.840 175.404 0.436 RESID 137 (E): CA 58.699 58.699 56.364 2.335 RESID 137 (E): CB 30.366 30.366 30.710 -0.344 RESID 137 (E): H 8.371 8.371 7.804 0.567 RESID 138 (K): N 118.299 118.299 117.667 0.632 RESID 138 (K): HA 4.910 4.910 4.790 0.120 RESID 138 (K): C 177.520 177.520 175.124 2.396 RESID 138 (K): CA 55.263 55.263 55.062 0.201 RESID 138 (K): CB 35.856 35.856 36.220 -0.364 RESID 138 (K): H 8.423 8.423 7.824 0.599 RESID 139 (R): N 123.393 123.393 120.387 3.006 RESID 139 (R): HA 5.260 5.260 4.712 0.548 RESID 139 (R): C 175.220 175.220 175.432 -0.212 RESID 139 (R): CA 54.803 54.803 53.776 1.027 RESID 139 (R): CB 35.882 35.882 30.959 4.923 RESID 139 (R): H 8.655 8.655 8.714 -0.059 RESID 140 (K): HA 4.929 4.929 4.431 0.498 RESID 140 (K): C 174.760 174.760 175.517 -0.757 RESID 140 (K): CA 55.507 55.507 55.505 0.002 RESID 140 (K): CB 35.856 35.856 31.985 3.871 RESID 140 (K): H 8.420 8.420 8.251 0.169 RESID 141 (I): N 118.091 118.091 126.603 -8.512 RESID 141 (I): HA 5.385 5.385 4.373 1.012 RESID 141 (I): C 173.910 173.910 174.527 -0.617 RESID 141 (I): CA 58.544 58.544 60.926 -2.382 RESID 141 (I): CB 40.349 40.349 38.808 1.541 RESID 141 (I): H 8.837 8.837 8.025 0.812 RESID 142 (F): N 125.366 125.366 129.511 -4.145 RESID 142 (F): HA 4.901 4.901 5.612 -0.711 RESID 142 (F): C 174.680 174.680 172.924 1.756 RESID 142 (F): CA 55.861 55.861 54.899 0.962 RESID 142 (F): CB 39.423 39.423 42.426 -3.003 RESID 142 (F): H 9.389 9.389 8.868 0.521 RESID 143 (V): N 123.641 123.641 128.404 -4.763 RESID 143 (V): HA 4.904 4.904 4.736 0.168 RESID 143 (V): C 174.780 174.780 174.010 0.770 RESID 143 (V): CA 61.262 61.262 59.562 1.700 RESID 143 (V): CB 33.464 33.464 33.839 -0.375 RESID 143 (V): H 9.194 9.194 8.982 0.212 RESID 144 (A): N 131.115 131.115 130.973 0.142 RESID 144 (A): HA 5.314 5.314 5.454 -0.140 RESID 144 (A): C 175.610 175.610 176.683 -1.073 RESID 144 (A): CA 49.848 49.848 49.707 0.141 RESID 144 (A): CB 22.243 22.243 21.239 1.004 RESID 144 (A): H 9.148 9.148 8.279 0.869 RESID 145 (T): N 118.525 118.525 123.071 -4.546 RESID 145 (T): HA 4.980 4.980 4.733 0.247 RESID 145 (T): C 174.760 174.760 174.184 0.576 RESID 145 (T): CA 62.232 62.232 61.990 0.242 RESID 145 (T): CB 70.337 70.337 70.247 0.090 RESID 145 (T): H 8.705 8.705 8.855 -0.150 RESID 146 (E): N 128.082 128.082 128.496 -0.414 RESID 146 (E): HA 4.148 4.148 3.752 0.396 RESID 146 (E): C 175.630 175.630 175.545 0.085 RESID 146 (E): CA 57.610 57.610 57.706 -0.097 RESID 146 (E): CB 30.350 30.350 30.000 0.350 RESID 146 (E): H 9.217 9.217 8.381 0.836 RESID 147 (V): N 124.620 124.620 126.923 -2.303 RESID 147 (V): HA 4.252 4.252 4.336 -0.084 RESID 147 (V): C 174.650 174.650 173.155 1.495 RESID 147 (V): CA 61.006 61.006 59.836 1.170 RESID 147 (V): CB 33.785 33.785 36.057 -2.272 RESID 147 (V): H 8.184 8.184 8.572 -0.388 N HA C CA CB H RESID 3 (A): 3.583 -0.273 1.514 0.737 -1.002 0.087 RESID 4 (K): 0.968 0.014 ----- -0.158 -0.261 0.067 RESID 5 (P): ----- 0.148 -0.347 -0.347 0.350 ----- RESID 6 (Q): -3.273 -0.002 0.652 -0.264 -0.135 0.191 RESID 7 (I): 3.035 -0.118 ----- 1.160 0.920 0.217 RESID 8 (P): ----- -0.495 0.594 2.703 -1.019 ----- RESID 9 (K): 3.673 -0.255 1.605 0.266 -0.444 -0.072 RESID 10 (D): -2.778 -0.137 0.996 -0.082 -0.532 -0.300 RESID 11 (K): 5.586 -0.548 0.376 1.998 -1.466 0.082 RESID 12 (S): -1.369 -0.012 0.640 1.427 1.106 0.828 RESID 13 (K): 2.114 -0.026 -1.392 -0.169 0.157 -0.334 RESID 14 (V): -4.325 -1.291 0.570 2.502 2.426 -1.039 RESID 15 (A): -0.903 -0.029 0.223 -0.842 1.237 0.661 RESID 16 (G): 0.815 ----- -1.410 0.237 ----- 0.094 RESID 17 (Y): -1.818 0.382 0.415 -0.295 0.609 0.087 RESID 18 (I): -1.409 0.330 -1.103 -1.518 0.948 0.675 RESID 19 (E): -3.131 0.051 0.523 -0.549 0.945 -0.047 RESID 20 (I): -4.168 0.048 ----- 0.178 0.406 -0.414 RESID 21 (P): ----- 0.306 1.559 0.278 0.103 ----- RESID 22 (D): -0.798 -0.012 -0.694 0.157 -0.063 1.041 RESID 23 (A): -0.994 0.187 -0.519 -0.803 2.172 0.161 RESID 24 (D): 2.350 0.066 -0.708 0.300 0.037 0.233 RESID 25 (I): -3.549 0.620 1.562 -0.650 3.099 -0.725 RESID 26 (K): 5.362 -0.027 0.077 1.597 0.772 0.961 RESID 27 (E): 2.074 0.347 ----- -0.679 2.969 0.799 RESID 28 (P): ----- -0.173 -0.965 -0.737 0.285 ----- RESID 29 (V): 0.307 0.291 0.000 -1.157 0.883 -0.299 RESID 30 (Y): 0.889 -1.000 ----- 2.272 -0.800 0.358 RESID 31 (P): ----- -0.475 -1.559 1.575 0.450 ----- RESID 32 (G): -0.349 ----- 0.429 -0.685 ----- 0.657 RESID 33 (P): ----- -0.523 -0.108 -0.444 4.778 ----- RESID 34 (A): 1.608 0.195 -0.312 -1.209 0.617 -0.492 RESID 35 (T): -1.245 -0.154 ----- 0.873 -2.063 -0.065 RESID 36 (P): ----- 0.062 1.668 1.208 -0.257 ----- RESID 37 (E): -2.235 -0.129 -0.402 1.397 -0.141 -0.005 RESID 38 (Q): 3.866 0.301 0.800 -0.007 0.224 0.167 RESID 39 (L): 0.275 0.291 1.001 0.364 0.530 0.315 RESID 40 (N): -1.167 -0.241 1.381 0.704 -0.814 -0.513 RESID 41 (R): 3.128 -0.522 -0.191 1.503 -2.418 -0.031 RESID 42 (G): -1.294 ----- -1.480 0.840 ----- -0.282 RESID 43 (V): -5.361 -0.912 0.542 1.252 -3.157 0.201 RESID 44 (S): -2.363 0.011 0.499 1.873 2.060 -0.825 RESID 45 (F): 0.881 0.251 -0.087 0.803 -2.402 -0.482 RESID 46 (A): -1.546 -0.708 3.036 3.769 -1.612 -1.124 RESID 47 (E): -3.332 0.077 0.229 -0.929 2.634 1.017 RESID 48 (E): -0.988 -0.729 -0.616 0.652 0.029 0.285 RESID 49 (N): -2.363 0.039 -0.697 -1.459 -2.333 -0.101 RESID 50 (E): -0.873 -0.140 -1.711 -0.775 -0.698 -1.669 RESID 51 (S): 4.164 0.011 -0.867 -1.187 0.363 1.084 RESID 52 (L): 4.233 -0.068 0.351 -0.354 -1.499 0.242 RESID 53 (D): 1.910 0.311 -0.732 -1.145 0.547 0.035 RESID 54 (D): 3.867 -0.432 0.555 1.267 -1.848 -0.321 RESID 55 (Q): 1.679 -0.449 -1.627 1.638 -3.161 ----- RESID 56 (N): -4.608 0.206 0.532 -1.846 0.197 1.007 RESID 57 (I): 4.439 0.032 -0.775 2.156 2.318 0.279 RESID 58 (S): -1.187 0.964 0.893 -0.369 1.202 -0.436 RESID 59 (I): 1.527 -0.089 -1.768 1.203 2.247 0.942 RESID 60 (A): 1.023 0.559 -1.978 -0.442 2.012 -0.031 RESID 61 (G): -9.970 ----- -2.689 -0.075 ----- -0.531 RESID 62 (H): -6.000 0.350 -0.099 -3.121 1.734 0.634 RESID 63 (T): 17.690 0.445 0.117 -2.822 -1.900 ----- RESID 64 (F): 6.049 0.163 0.987 -1.397 2.579 0.321 RESID 65 (I): -0.380 0.019 0.783 1.051 -0.129 0.227 RESID 66 (D): -2.544 -0.102 0.158 -0.381 -1.400 -0.115 RESID 67 (R): -1.810 0.081 -2.154 0.367 1.944 -0.588 RESID 68 (P): ----- 0.440 -0.103 -0.260 0.914 ----- RESID 69 (N): 0.114 0.404 0.131 -0.304 1.994 -0.178 RESID 70 (Y): 0.930 0.005 1.673 -0.455 1.954 0.136 RESID 71 (Q): 9.965 -1.688 0.465 4.353 -6.111 1.418 RESID 72 (F): 0.733 0.512 -1.039 -7.078 -1.042 -0.596 RESID 73 (T): 5.740 0.046 0.373 2.319 1.152 0.455 RESID 74 (N): -2.252 0.326 0.419 -0.088 1.180 2.209 RESID 75 (L): 0.290 -0.686 -1.413 1.404 -0.662 0.171 RESID 76 (K): -7.207 0.220 -1.430 -0.747 0.223 -0.438 RESID 77 (A): 1.799 0.086 1.270 0.099 0.631 0.236 RESID 78 (A): 1.246 -0.257 -1.035 0.684 -1.620 0.793 RESID 79 (K): -0.763 -0.113 -0.940 -1.002 1.182 -0.047 RESID 80 (K): 1.520 -0.561 0.585 1.023 -0.509 -0.092 RESID 81 (G): 9.812 ----- 0.993 1.002 ----- 1.213 RESID 82 (S): 2.453 -0.300 -0.014 4.007 -1.039 0.692 RESID 83 (M): -2.875 0.881 0.957 -1.372 0.765 -0.435 RESID 84 (V): -4.696 0.285 -1.216 -1.123 3.425 -0.027 RESID 85 (Y): -4.465 0.216 -0.278 -0.895 0.743 -0.154 RESID 86 (F): -0.675 0.664 -0.662 -1.642 1.230 0.308 RESID 87 (K): 1.296 -0.009 -0.234 0.455 1.074 0.219 RESID 88 (V): 1.257 -0.028 -0.423 -0.647 2.105 0.261 RESID 89 (G): -1.066 ----- 0.598 1.747 ----- 0.313 RESID 90 (N): 10.719 0.398 0.483 -1.516 0.298 0.223 RESID 91 (E): 1.039 0.152 0.404 -0.439 1.010 0.942 RESID 92 (T): 2.253 -0.324 0.451 1.465 -0.344 0.249 RESID 93 (R): 2.546 -0.360 -0.757 1.574 0.182 0.495 RESID 94 (K): 1.381 0.189 -0.886 -0.545 1.714 -0.319 RESID 95 (Y): -2.501 -0.122 -1.207 -1.594 1.229 -0.020 RESID 96 (K): -1.942 0.146 0.541 0.100 1.093 -0.114 RESID 97 (M): -1.782 -0.405 -0.966 0.698 1.693 0.591 RESID 98 (T): 5.658 0.205 -1.625 -0.276 1.469 1.527 RESID 99 (S): -2.949 -0.155 ----- 0.107 -1.008 -0.212 RESID 100 (I): -0.126 -0.248 0.515 0.258 0.995 -0.639 RESID 101 (R): -2.796 -0.032 -1.209 1.201 -0.299 0.277 RESID 102 (D): 0.858 0.468 0.088 0.414 1.036 -0.324 RESID 103 (V): 6.468 0.524 ----- -0.209 1.732 1.417 RESID 105 (P): ----- -0.150 ----- 0.469 0.672 ----- RESID 106 (T): -18.490 0.322 0.516 -5.951 -0.465 -1.506 RESID 107 (D): 9.024 0.146 -0.297 2.151 -3.766 -0.021 RESID 108 (V): 1.294 -0.345 0.776 -0.387 -0.564 -0.475 RESID 109 (E): ----- -0.115 -0.369 0.915 -1.347 1.049 RESID 110 (V): 0.768 -0.254 1.816 1.350 -0.099 0.088 RESID 111 (L): -3.475 -0.409 2.293 0.624 -2.110 ----- RESID 112 (D): 0.797 -0.091 1.451 1.731 -2.141 -0.515 RESID 113 (E): 2.533 0.581 1.934 -1.334 3.519 0.029 RESID 114 (Q): 6.488 -0.022 -0.241 -2.042 -0.258 0.383 RESID 115 (K): -3.246 -0.596 ----- 2.080 -1.687 -0.034 RESID 116 (G): 0.597 ----- 0.281 0.083 ----- 0.226 RESID 117 (K): -2.200 -0.156 -1.423 -0.539 0.640 -0.732 RESID 118 (D): -1.469 0.098 -0.284 -1.467 0.588 -0.481 RESID 119 (K): 0.688 0.027 0.309 2.687 1.756 0.644 RESID 120 (Q): -4.706 0.981 -0.903 -0.492 4.659 1.572 RESID 121 (L): -7.195 0.873 -0.046 -1.264 4.312 -0.144 RESID 122 (T): -2.223 0.322 -0.148 -0.186 1.564 0.492 RESID 123 (L): -2.275 0.466 0.720 -1.073 -1.726 0.831 RESID 124 (I): -4.049 0.682 1.888 -0.808 4.406 0.126 RESID 125 (T): -7.122 -0.349 0.786 -0.698 -0.194 -0.006 RESID 126 (C): -3.704 -0.312 -2.766 -3.573 13.313 -0.237 RESID 127 (D): -4.046 0.924 -1.902 -4.868 4.078 0.052 RESID 128 (D): 3.643 -0.448 0.128 1.927 -4.488 1.234 RESID 129 (Y): 3.469 -1.008 1.751 1.569 -4.556 -0.073 RESID 130 (N): 2.871 -0.130 -0.761 0.348 -1.178 0.016 RESID 131 (E): -2.397 -0.164 0.806 -0.189 0.528 0.357 RESID 132 (K): -0.587 0.070 1.149 -0.315 -0.486 0.435 RESID 133 (T): -1.804 -0.223 1.942 -1.901 -0.861 -0.615 RESID 134 (G): 2.422 ----- 1.304 -0.265 ----- 0.599 RESID 135 (V): -2.591 -0.390 0.893 -0.559 -0.560 -0.705 RESID 136 (W): 4.026 -0.716 1.095 0.695 -0.540 0.081 RESID 137 (E): 3.314 0.064 0.436 2.335 -0.344 0.567 RESID 138 (K): 0.632 0.120 2.396 0.201 -0.364 0.599 RESID 139 (R): 3.006 0.548 -0.212 1.027 4.923 -0.059 RESID 140 (K): ----- 0.498 -0.757 0.002 3.871 0.169 RESID 141 (I): -8.512 1.012 -0.617 -2.382 1.541 0.812 RESID 142 (F): -4.145 -0.711 1.756 0.962 -3.003 0.521 RESID 143 (V): -4.763 0.168 0.770 1.700 -0.375 0.212 RESID 144 (A): 0.142 -0.140 -1.073 0.141 1.004 0.869 RESID 145 (T): -4.546 0.247 0.576 0.242 0.090 -0.150 RESID 146 (E): -0.414 0.396 0.085 -0.097 0.350 0.836 RESID 147 (V): -2.303 -0.084 1.495 1.170 -2.272 -0.388 DATA CS_STAT_INFO N RMS: 4.244 ppm Count: 133 Average Difference: 0.072 +/- 4.259 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 153 Average Difference: 0.037 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 135 Average Difference: -0.088 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.590 ppm Count: 145 Average Difference: -0.076 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 2.207 ppm Count: 137 Average Difference: -0.358 +/- 2.186 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 132 Average Difference: -0.154 +/- 0.607 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.368 4.368 4.378 -0.010 RESID 2 (Q): C 175.240 175.240 174.944 0.296 RESID 2 (Q): CA 55.688 55.688 55.747 -0.059 RESID 2 (Q): CB 29.642 29.642 28.773 0.869 RESID 3 (A): N 126.679 126.679 123.103 3.576 RESID 3 (A): HA 4.311 4.311 4.430 -0.119 RESID 3 (A): C 177.330 177.330 175.793 1.537 RESID 3 (A): CA 52.309 52.309 51.524 0.785 RESID 3 (A): CB 19.368 19.368 20.811 -1.443 RESID 3 (A): H 8.499 8.499 7.573 0.926 RESID 4 (K): N 122.322 122.322 121.146 1.176 RESID 4 (K): HA 4.563 4.563 4.520 0.043 RESID 4 (K): CA 54.090 54.090 53.720 0.370 RESID 4 (K): CB 32.376 32.376 31.930 0.446 RESID 4 (K): H 8.319 8.319 8.255 0.064 RESID 5 (P): HA 4.440 4.440 4.393 0.047 RESID 5 (P): C 175.750 175.750 175.956 -0.206 RESID 5 (P): CA 63.027 63.027 63.544 -0.517 RESID 5 (P): CB 32.097 32.097 32.158 -0.061 RESID 6 (Q): N 118.538 118.538 122.009 -3.471 RESID 6 (Q): HA 4.575 4.575 4.727 -0.152 RESID 6 (Q): C 175.530 175.530 174.881 0.649 RESID 6 (Q): CA 54.046 54.046 54.868 -0.822 RESID 6 (Q): CB 32.079 32.079 31.747 0.332 RESID 6 (Q): H 8.300 8.300 8.297 0.003 RESID 7 (I): N 125.023 125.023 122.061 2.962 RESID 7 (I): HA 4.251 4.251 4.565 -0.314 RESID 7 (I): CA 60.105 60.105 59.222 0.883 RESID 7 (I): CB 38.994 38.994 38.987 0.007 RESID 7 (I): H 8.583 8.583 8.492 0.091 RESID 8 (P): HA 4.259 4.259 4.829 -0.570 RESID 8 (P): C 176.970 176.970 175.693 1.277 RESID 8 (P): CA 64.933 64.933 62.476 2.457 RESID 8 (P): CB 32.197 32.197 33.192 -0.995 RESID 9 (K): N 119.660 119.660 114.321 5.339 RESID 9 (K): HA 4.270 4.270 4.517 -0.247 RESID 9 (K): C 177.250 177.250 175.186 2.064 RESID 9 (K): CA 56.435 56.435 55.756 0.679 RESID 9 (K): CB 32.530 32.530 33.097 -0.567 RESID 9 (K): H 8.225 8.225 8.188 0.037 RESID 10 (D): N 118.815 118.815 122.170 -3.355 RESID 10 (D): HA 4.604 4.604 4.687 -0.083 RESID 10 (D): C 176.650 176.650 176.144 0.506 RESID 10 (D): CA 53.190 53.190 53.640 -0.450 RESID 10 (D): CB 41.349 41.349 41.701 -0.352 RESID 10 (D): H 7.431 7.431 7.850 -0.419 RESID 11 (K): N 124.165 124.165 119.186 4.979 RESID 11 (K): HA 3.907 3.907 4.259 -0.352 RESID 11 (K): C 175.770 175.770 176.401 -0.631 RESID 11 (K): CA 58.103 58.103 57.040 1.063 RESID 11 (K): CB 31.758 31.758 32.771 -1.013 RESID 11 (K): H 8.493 8.493 8.426 0.067 RESID 12 (S): N 111.394 111.394 112.549 -1.155 RESID 12 (S): HA 4.303 4.303 4.475 -0.172 RESID 12 (S): C 174.080 174.080 173.428 0.652 RESID 12 (S): CA 58.527 58.527 57.082 1.445 RESID 12 (S): CB 64.762 64.762 62.605 2.158 RESID 12 (S): H 8.678 8.678 8.086 0.592 RESID 13 (K): N 124.407 124.407 123.567 0.840 RESID 13 (K): HA 4.517 4.517 4.528 -0.011 RESID 13 (K): C 174.050 174.050 175.253 -1.203 RESID 13 (K): CA 54.713 54.713 54.937 -0.224 RESID 13 (K): CB 33.820 33.820 33.148 0.672 RESID 13 (K): H 7.620 7.620 7.574 0.046 RESID 14 (V): N 119.792 119.792 125.332 -5.540 RESID 14 (V): HA 2.900 2.900 4.154 -1.254 RESID 14 (V): C 176.720 176.720 175.959 0.761 RESID 14 (V): CA 63.991 63.991 60.916 3.075 RESID 14 (V): CB 32.697 32.697 31.213 1.484 RESID 14 (V): H 7.821 7.821 8.790 -0.969 RESID 15 (A): N 128.347 128.347 129.478 -1.131 RESID 15 (A): HA 4.401 4.401 4.403 -0.002 RESID 15 (A): C 176.960 176.960 176.496 0.464 RESID 15 (A): CA 52.340 52.340 53.069 -0.729 RESID 15 (A): CB 21.979 21.979 20.613 1.366 RESID 15 (A): H 9.307 9.307 7.917 1.390 RESID 16 (G): N 104.404 104.404 102.975 1.429 RESID 16 (G): C 170.170 170.170 171.521 -1.351 RESID 16 (G): CA 45.522 45.522 45.103 0.419 RESID 16 (G): H 7.405 7.405 7.242 0.163 RESID 17 (Y): N 117.528 117.528 119.042 -1.514 RESID 17 (Y): HA 5.285 5.285 5.070 0.215 RESID 17 (Y): C 174.370 174.370 174.140 0.230 RESID 17 (Y): CA 57.439 57.439 57.486 -0.047 RESID 17 (Y): CB 42.924 42.924 42.838 0.086 RESID 17 (Y): H 8.917 8.917 8.759 0.158 RESID 18 (I): N 123.131 123.131 126.139 -3.008 RESID 18 (I): HA 5.575 5.575 4.860 0.715 RESID 18 (I): C 172.860 172.860 174.061 -1.201 RESID 18 (I): CA 57.480 57.480 59.522 -2.042 RESID 18 (I): CB 42.581 42.581 39.960 2.621 RESID 18 (I): H 9.468 9.468 9.013 0.455 RESID 19 (E): N 126.401 126.401 129.952 -3.551 RESID 19 (E): HA 5.481 5.481 5.220 0.261 RESID 19 (E): C 175.910 175.910 175.278 0.632 RESID 19 (E): CA 54.340 54.340 54.874 -0.534 RESID 19 (E): CB 33.870 33.870 33.162 0.708 RESID 19 (E): H 9.336 9.336 9.169 0.167 RESID 20 (I): N 121.571 121.571 124.572 -3.001 RESID 20 (I): HA 4.995 4.995 5.137 -0.142 RESID 20 (I): CA 58.423 58.423 58.190 0.233 RESID 20 (I): CB 39.658 39.658 39.601 0.057 RESID 20 (I): H 8.791 8.791 9.105 -0.314 RESID 21 (P): HA 4.597 4.597 4.292 0.305 RESID 21 (P): C 180.260 180.260 178.653 1.607 RESID 21 (P): CA 66.040 66.040 65.889 0.151 RESID 21 (P): CB 32.103 32.103 31.854 0.249 RESID 22 (D): N 118.233 118.233 118.257 -0.024 RESID 22 (D): HA 4.430 4.430 4.504 -0.074 RESID 22 (D): C 175.920 175.920 176.247 -0.327 RESID 22 (D): CA 56.904 56.904 55.973 0.931 RESID 22 (D): CB 40.129 40.129 40.479 -0.350 RESID 22 (D): H 9.847 9.847 8.590 1.257 RESID 23 (A): N 117.465 117.465 119.410 -1.945 RESID 23 (A): HA 4.514 4.514 4.401 0.113 RESID 23 (A): C 175.850 175.850 176.173 -0.323 RESID 23 (A): CA 50.045 50.045 50.629 -0.584 RESID 23 (A): CB 21.971 21.971 20.172 1.799 RESID 23 (A): H 7.499 7.499 7.487 0.012 RESID 24 (D): N 119.319 119.319 117.430 1.889 RESID 24 (D): HA 4.317 4.317 4.231 0.086 RESID 24 (D): C 174.610 174.610 175.223 -0.613 RESID 24 (D): CA 55.609 55.609 55.283 0.326 RESID 24 (D): CB 39.919 39.919 39.874 0.045 RESID 24 (D): H 8.103 8.103 7.788 0.315 RESID 25 (I): N 116.375 116.375 119.223 -2.848 RESID 25 (I): HA 4.414 4.414 4.017 0.397 RESID 25 (I): C 176.540 176.540 174.613 1.927 RESID 25 (I): CA 60.980 60.980 61.301 -0.321 RESID 25 (I): CB 40.753 40.753 39.079 1.674 RESID 25 (I): H 7.081 7.081 7.916 -0.835 RESID 26 (K): N 133.878 133.878 128.128 5.750 RESID 26 (K): HA 5.072 5.072 4.962 0.110 RESID 26 (K): C 175.010 175.010 174.742 0.268 RESID 26 (K): CA 56.936 56.936 56.038 0.898 RESID 26 (K): CB 33.730 33.730 34.240 -0.510 RESID 26 (K): H 9.440 9.440 8.522 0.918 RESID 27 (E): N 123.836 123.836 125.097 -1.261 RESID 27 (E): HA 5.242 5.242 4.732 0.510 RESID 27 (E): CA 52.440 52.440 52.839 -0.399 RESID 27 (E): CB 34.397 34.397 33.251 1.146 RESID 27 (E): H 8.941 8.941 8.628 0.313 RESID 28 (P): HA 4.269 4.269 3.239 1.030 RESID 28 (P): C 174.590 174.590 175.369 -0.779 RESID 28 (P): CA 61.601 61.601 62.119 -0.518 RESID 28 (P): CB 32.693 32.693 31.454 1.239 RESID 29 (V): N 120.301 120.301 123.318 -3.017 RESID 29 (V): HA 4.224 4.224 4.144 0.080 RESID 29 (V): C 174.930 174.930 175.000 -0.070 RESID 29 (V): CA 60.019 60.019 61.360 -1.341 RESID 29 (V): CB 33.542 33.542 31.423 2.119 RESID 29 (V): H 8.235 8.235 8.334 -0.099 RESID 30 (Y): N 127.543 127.543 127.280 0.263 RESID 30 (Y): HA 4.657 4.657 5.146 -0.489 RESID 30 (Y): CA 57.678 57.678 55.423 2.255 RESID 30 (Y): CB 38.442 38.442 39.654 -1.212 RESID 30 (Y): H 9.292 9.292 8.927 0.365 RESID 31 (P): HA 4.501 4.501 4.349 0.152 RESID 31 (P): C 174.470 174.470 176.512 -2.042 RESID 31 (P): CA 63.901 63.901 62.216 1.685 RESID 31 (P): CB 33.651 33.651 33.823 -0.172 RESID 32 (G): N 106.993 106.993 105.953 1.040 RESID 32 (G): C 172.720 172.720 172.062 0.658 RESID 32 (G): CA 44.575 44.575 44.654 -0.078 RESID 32 (G): H 8.701 8.701 8.308 0.393 RESID 33 (P): HA 4.037 4.037 4.463 -0.426 RESID 33 (P): C 176.030 176.030 175.820 0.210 RESID 33 (P): CA 61.581 61.581 62.702 -1.121 RESID 33 (P): CB 35.019 35.019 31.341 3.678 RESID 34 (A): N 123.690 123.690 129.653 -5.963 RESID 34 (A): HA 4.280 4.280 4.444 -0.164 RESID 34 (A): C 176.520 176.520 177.118 -0.598 RESID 34 (A): CA 51.693 51.693 52.846 -1.153 RESID 34 (A): CB 17.899 17.899 18.859 -0.960 RESID 34 (A): H 7.422 7.422 8.262 -0.840 RESID 35 (T): N 113.816 113.816 115.485 -1.669 RESID 35 (T): HA 4.673 4.673 4.719 -0.046 RESID 35 (T): CA 59.592 59.592 58.811 0.781 RESID 35 (T): CB 68.387 68.387 69.455 -1.068 RESID 35 (T): H 7.732 7.732 7.658 0.074 RESID 36 (P): HA 4.219 4.219 4.175 0.044 RESID 36 (P): C 178.690 178.690 178.828 -0.138 RESID 36 (P): CA 66.303 66.303 65.586 0.717 RESID 36 (P): CB 31.644 31.644 31.924 -0.280 RESID 37 (E): N 114.969 114.969 116.905 -1.936 RESID 37 (E): HA 3.994 3.994 4.019 -0.025 RESID 37 (E): C 178.900 178.900 178.486 0.414 RESID 37 (E): CA 59.839 59.839 59.113 0.726 RESID 37 (E): CB 29.269 29.269 28.851 0.418 RESID 37 (E): H 8.375 8.375 8.802 -0.427 RESID 38 (Q): N 122.421 122.421 119.321 3.100 RESID 38 (Q): HA 4.414 4.414 3.897 0.517 RESID 38 (Q): C 178.920 178.920 178.593 0.327 RESID 38 (Q): CA 57.879 57.879 58.200 -0.321 RESID 38 (Q): CB 29.175 29.175 29.115 0.060 RESID 38 (Q): H 7.766 7.766 7.507 0.259 RESID 39 (L): N 117.740 117.740 118.681 -0.941 RESID 39 (L): HA 4.669 4.669 4.314 0.355 RESID 39 (L): C 178.720 178.720 178.101 0.619 RESID 39 (L): CA 56.031 56.031 57.201 -1.170 RESID 39 (L): CB 41.341 41.341 40.796 0.545 RESID 39 (L): H 8.370 8.370 8.298 0.072 RESID 40 (N): N 115.479 115.479 116.036 -0.557 RESID 40 (N): HA 4.626 4.626 4.413 0.213 RESID 40 (N): C 177.680 177.680 176.539 1.141 RESID 40 (N): CA 54.958 54.958 55.631 -0.673 RESID 40 (N): CB 38.560 38.560 38.879 -0.319 RESID 40 (N): H 7.433 7.433 7.707 -0.274 RESID 41 (R): N 121.156 121.156 116.885 4.271 RESID 41 (R): HA 3.960 3.960 4.444 -0.484 RESID 41 (R): C 176.820 176.820 176.132 0.688 RESID 41 (R): CA 58.090 58.090 57.416 0.674 RESID 41 (R): CB 29.361 29.361 31.499 -2.138 RESID 41 (R): H 7.729 7.729 7.548 0.181 RESID 42 (G): N 105.805 105.805 103.172 2.633 RESID 42 (G): C 171.230 171.230 172.448 -1.218 RESID 42 (G): CA 46.084 46.084 45.373 0.711 RESID 42 (G): H 7.796 7.796 7.662 0.134 RESID 43 (V): N 117.074 117.074 121.432 -4.358 RESID 43 (V): HA 3.742 3.742 4.695 -0.953 RESID 43 (V): C 175.310 175.310 175.086 0.224 RESID 43 (V): CA 63.294 63.294 61.120 2.175 RESID 43 (V): CB 29.968 29.968 32.852 -2.884 RESID 43 (V): H 8.417 8.417 7.753 0.664 RESID 44 (S): N 117.433 117.433 120.516 -3.083 RESID 44 (S): HA 5.469 5.469 5.353 0.116 RESID 44 (S): C 173.830 173.830 174.025 -0.195 RESID 44 (S): CA 57.576 57.576 56.563 1.013 RESID 44 (S): CB 68.363 68.363 67.145 1.218 RESID 44 (S): H 8.076 8.076 8.312 -0.236 RESID 45 (F): N 120.559 120.559 121.553 -0.994 RESID 45 (F): HA 4.844 4.844 4.552 0.292 RESID 45 (F): C 175.380 175.380 175.932 -0.552 RESID 45 (F): CA 59.256 59.256 57.324 1.932 RESID 45 (F): CB 38.173 38.173 39.102 -0.929 RESID 45 (F): H 7.763 7.763 8.576 -0.813 RESID 46 (A): N 120.994 120.994 123.984 -2.990 RESID 46 (A): HA 3.851 3.851 4.578 -0.727 RESID 46 (A): C 179.960 179.960 177.086 2.874 RESID 46 (A): CA 55.518 55.518 51.537 3.981 RESID 46 (A): CB 18.536 18.536 20.457 -1.921 RESID 46 (A): H 7.802 7.802 8.828 -1.026 RESID 47 (E): N 115.261 115.261 118.518 -3.257 RESID 47 (E): HA 4.641 4.641 4.450 0.191 RESID 47 (E): C 176.610 176.610 176.191 0.419 RESID 47 (E): CA 54.572 54.572 55.765 -1.193 RESID 47 (E): CB 33.717 33.717 31.084 2.633 RESID 47 (E): H 9.045 9.045 8.101 0.944 RESID 48 (E): N 122.843 122.843 118.947 3.896 RESID 48 (E): HA 3.605 3.605 4.315 -0.710 RESID 48 (E): C 176.260 176.260 175.864 0.396 RESID 48 (E): CA 58.659 58.659 56.715 1.944 RESID 48 (E): CB 30.345 30.345 30.126 0.219 RESID 48 (E): H 9.220 9.220 8.542 0.678 RESID 49 (N): N 114.278 114.278 119.245 -4.967 RESID 49 (N): HA 4.813 4.813 4.911 -0.098 RESID 49 (N): C 174.530 174.530 173.769 0.761 RESID 49 (N): CA 52.322 52.322 52.457 -0.135 RESID 49 (N): CB 37.179 37.179 39.089 -1.910 RESID 49 (N): H 8.288 8.288 7.827 0.461 RESID 50 (E): N 120.295 120.295 125.911 -5.616 RESID 50 (E): HA 4.248 4.248 4.204 0.044 RESID 50 (E): C 173.650 173.650 175.230 -1.580 RESID 50 (E): CA 55.656 55.656 57.339 -1.683 RESID 50 (E): CB 29.497 29.497 30.128 -0.631 RESID 50 (E): H 6.604 6.604 8.605 -2.001 RESID 51 (S): N 120.204 120.204 118.626 1.578 RESID 51 (S): HA 4.711 4.711 4.692 0.019 RESID 51 (S): C 174.920 174.920 174.039 0.881 RESID 51 (S): CA 55.810 55.810 57.550 -1.740 RESID 51 (S): CB 65.607 65.607 64.959 0.648 RESID 51 (S): H 9.595 9.595 8.037 1.558 RESID 52 (L): N 123.411 123.411 124.456 -1.045 RESID 52 (L): HA 4.295 4.295 4.891 -0.596 RESID 52 (L): C 177.180 177.180 176.194 0.986 RESID 52 (L): CA 55.921 55.921 54.661 1.260 RESID 52 (L): CB 40.169 40.169 42.512 -2.343 RESID 52 (L): H 8.778 8.778 8.492 0.286 RESID 53 (D): N 118.958 118.958 118.473 0.485 RESID 53 (D): HA 4.867 4.867 4.746 0.121 RESID 53 (D): C 176.010 176.010 175.973 0.037 RESID 53 (D): CA 54.281 54.281 53.424 0.857 RESID 53 (D): CB 41.950 41.950 41.487 0.463 RESID 53 (D): H 8.261 8.261 8.069 0.192 RESID 54 (D): N 122.643 122.643 116.727 5.916 RESID 54 (D): HA 4.392 4.392 4.375 0.017 RESID 54 (D): C 176.670 176.670 176.139 0.531 RESID 54 (D): CA 55.256 55.256 55.955 -0.699 RESID 54 (D): CB 40.519 40.519 39.787 0.732 RESID 54 (D): H 7.326 7.326 8.352 -1.026 RESID 55 (Q): N 119.949 119.949 117.647 2.302 RESID 55 (Q): HA 3.992 3.992 4.152 -0.160 RESID 55 (Q): C 175.280 175.280 175.484 -0.204 RESID 55 (Q): CA 59.550 59.550 58.125 1.425 RESID 55 (Q): CB 26.428 26.428 29.222 -2.794 RESID 56 (N): N 115.264 115.264 116.605 -1.341 RESID 56 (N): HA 5.094 5.094 5.231 -0.137 RESID 56 (N): C 175.060 175.060 174.093 0.967 RESID 56 (N): CA 51.118 51.118 52.386 -1.268 RESID 56 (N): CB 38.460 38.460 39.764 -1.304 RESID 56 (N): H 9.272 9.272 7.852 1.420 RESID 57 (I): N 132.871 132.871 127.336 5.535 RESID 57 (I): HA 4.276 4.276 4.150 0.126 RESID 57 (I): C 174.360 174.360 174.344 0.016 RESID 57 (I): CA 61.017 61.017 60.267 0.750 RESID 57 (I): CB 38.941 38.941 39.421 -0.480 RESID 57 (I): H 8.140 8.140 7.772 0.368 RESID 58 (S): N 123.550 123.550 124.031 -0.481 RESID 58 (S): HA 5.809 5.809 5.120 0.689 RESID 58 (S): C 174.820 174.820 173.973 0.847 RESID 58 (S): CA 57.523 57.523 57.834 -0.311 RESID 58 (S): CB 64.172 64.172 62.971 1.201 RESID 58 (S): H 8.370 8.370 9.527 -1.157 RESID 59 (I): N 127.136 127.136 124.742 2.394 RESID 59 (I): HA 4.257 4.257 4.729 -0.472 RESID 59 (I): C 172.420 172.420 174.419 -1.999 RESID 59 (I): CA 61.282 61.282 59.833 1.450 RESID 59 (I): CB 42.311 42.311 39.961 2.350 RESID 59 (I): H 9.283 9.283 8.949 0.334 RESID 60 (A): N 129.776 129.776 128.680 1.096 RESID 60 (A): HA 5.626 5.626 5.043 0.583 RESID 60 (A): C 174.470 174.470 176.589 -2.119 RESID 60 (A): CA 49.721 49.721 50.360 -0.639 RESID 60 (A): CB 22.858 22.858 20.579 2.279 RESID 60 (A): H 9.194 9.194 9.286 -0.092 RESID 61 (G): N 102.548 102.548 111.384 -8.836 RESID 61 (G): C 171.770 171.770 172.105 -0.335 RESID 61 (G): CA 44.378 44.378 44.044 0.334 RESID 61 (G): H 7.993 7.993 8.918 -0.925 RESID 62 (H): N 119.886 119.886 119.289 0.597 RESID 62 (H): HA 4.648 4.648 5.694 -1.046 RESID 62 (H): C 175.030 175.030 174.562 0.468 RESID 62 (H): CA 56.512 56.512 53.339 3.173 RESID 62 (H): CB 32.223 32.223 32.486 -0.263 RESID 62 (H): H 9.169 9.169 7.842 1.327 RESID 63 (T): N 125.520 125.520 117.943 7.577 RESID 63 (T): HA 4.789 4.789 4.742 0.047 RESID 63 (T): C 172.790 172.790 173.097 -0.307 RESID 63 (T): CA 58.820 58.820 62.236 -3.416 RESID 63 (T): CB 68.221 68.221 70.784 -2.563 RESID 64 (F): N 125.400 125.400 123.174 2.226 RESID 64 (F): HA 5.107 5.107 4.822 0.285 RESID 64 (F): C 175.960 175.960 174.647 1.313 RESID 64 (F): CA 55.653 55.653 56.636 -0.984 RESID 64 (F): CB 42.154 42.154 41.948 0.206 RESID 64 (F): H 8.787 8.787 8.408 0.379 RESID 65 (I): N 121.692 121.692 120.452 1.240 RESID 65 (I): HA 3.997 3.997 3.736 0.261 RESID 65 (I): C 176.130 176.130 176.423 -0.293 RESID 65 (I): CA 63.293 63.293 62.828 0.465 RESID 65 (I): CB 38.464 38.464 37.090 1.375 RESID 65 (I): H 8.731 8.731 7.406 1.325 RESID 66 (D): N 117.254 117.254 119.903 -2.649 RESID 66 (D): HA 4.610 4.610 4.637 -0.027 RESID 66 (D): C 175.730 175.730 175.344 0.386 RESID 66 (D): CA 54.001 54.001 54.395 -0.394 RESID 66 (D): CB 40.467 40.467 40.214 0.253 RESID 66 (D): H 8.432 8.432 8.302 0.130 RESID 67 (R): N 119.705 119.705 122.873 -3.168 RESID 67 (R): HA 4.862 4.862 4.127 0.736 RESID 67 (R): C 172.710 172.710 173.883 -1.173 RESID 67 (R): CA 53.460 53.460 56.239 -2.779 RESID 67 (R): CB 32.134 32.134 27.935 4.199 RESID 67 (R): H 7.789 7.789 7.986 -0.197 RESID 68 (P): HA 4.332 4.332 4.629 -0.297 RESID 68 (P): C 176.880 176.880 177.619 -0.739 RESID 68 (P): CA 64.468 64.468 64.499 -0.031 RESID 68 (P): CB 32.411 32.411 32.374 0.037 RESID 69 (N): N 113.699 113.699 115.832 -2.133 RESID 69 (N): HA 4.872 4.872 4.595 0.277 RESID 69 (N): C 174.510 174.510 175.301 -0.791 RESID 69 (N): CA 53.187 53.187 53.330 -0.143 RESID 69 (N): CB 38.728 38.728 36.893 1.835 RESID 69 (N): H 8.485 8.485 8.864 -0.379 RESID 70 (Y): N 120.850 120.850 118.833 2.017 RESID 70 (Y): HA 4.673 4.673 4.446 0.227 RESID 70 (Y): C 175.380 175.380 173.921 1.459 RESID 70 (Y): CA 57.518 57.518 59.023 -1.505 RESID 70 (Y): CB 40.697 40.697 39.643 1.054 RESID 70 (Y): H 7.906 7.906 8.007 -0.101 RESID 71 (Q): N 127.817 127.817 115.911 11.906 RESID 71 (Q): HA 3.020 3.020 4.037 -1.017 RESID 71 (Q): C 175.450 175.450 175.834 -0.384 RESID 71 (Q): CA 59.286 59.286 54.172 5.114 RESID 71 (Q): CB 25.185 25.185 31.038 -5.853 RESID 71 (Q): H 9.200 9.200 7.719 1.481 RESID 72 (F): N 121.430 121.430 118.228 3.202 RESID 72 (F): HA 5.064 5.064 4.662 0.402 RESID 72 (F): C 176.550 176.550 177.467 -0.917 RESID 72 (F): CA 52.341 52.341 58.600 -6.259 RESID 72 (F): CB 37.731 37.731 38.621 -0.890 RESID 72 (F): H 8.378 8.378 8.798 -0.420 RESID 73 (T): N 121.742 121.742 116.612 5.130 RESID 73 (T): HA 4.176 4.176 4.117 0.059 RESID 73 (T): C 175.710 175.710 174.503 1.207 RESID 73 (T): CA 68.104 68.104 64.383 3.721 RESID 73 (T): CB 69.543 69.543 68.672 0.871 RESID 73 (T): H 8.853 8.853 7.702 1.151 RESID 74 (N): N 117.260 117.260 117.575 -0.315 RESID 74 (N): HA 5.081 5.081 4.828 0.253 RESID 74 (N): C 176.690 176.690 176.819 -0.129 RESID 74 (N): CA 52.326 52.326 52.147 0.179 RESID 74 (N): CB 39.614 39.614 38.745 0.869 RESID 74 (N): H 9.807 9.807 7.553 2.254 RESID 75 (L): N 122.386 122.386 122.552 -0.166 RESID 75 (L): HA 3.455 3.455 4.138 -0.683 RESID 75 (L): C 176.090 176.090 177.615 -1.525 RESID 75 (L): CA 57.548 57.548 56.776 0.772 RESID 75 (L): CB 41.058 41.058 41.997 -0.939 RESID 75 (L): H 7.781 7.781 7.495 0.286 RESID 76 (K): N 112.361 112.361 117.471 -5.110 RESID 76 (K): HA 4.299 4.299 4.050 0.249 RESID 76 (K): C 175.780 175.780 177.255 -1.475 RESID 76 (K): CA 57.627 57.627 58.531 -0.904 RESID 76 (K): CB 31.550 31.550 31.541 0.009 RESID 76 (K): H 7.503 7.503 8.037 -0.534 RESID 77 (A): N 123.518 123.518 121.307 2.211 RESID 77 (A): HA 4.260 4.260 4.265 -0.005 RESID 77 (A): C 178.480 178.480 177.274 1.206 RESID 77 (A): CA 53.030 53.030 52.968 0.062 RESID 77 (A): CB 19.412 19.412 19.117 0.295 RESID 77 (A): H 7.872 7.872 7.681 0.191 RESID 78 (A): N 120.458 120.458 119.663 0.795 RESID 78 (A): HA 4.088 4.088 4.222 -0.134 RESID 78 (A): C 174.780 174.780 176.170 -1.390 RESID 78 (A): CA 51.953 51.953 51.850 0.103 RESID 78 (A): CB 19.194 19.194 20.208 -1.014 RESID 78 (A): H 8.077 8.077 7.264 0.813 RESID 79 (K): N 116.811 116.811 119.115 -2.304 RESID 79 (K): HA 4.577 4.577 4.621 -0.044 RESID 79 (K): C 176.560 176.560 177.835 -1.275 RESID 79 (K): CA 54.039 54.039 54.667 -0.628 RESID 79 (K): CB 35.860 35.860 34.768 1.092 RESID 79 (K): H 8.397 8.397 8.518 -0.121 RESID 80 (K): N 120.563 120.563 119.758 0.805 RESID 80 (K): HA 3.604 3.604 4.508 -0.904 RESID 80 (K): C 177.710 177.710 176.979 0.731 RESID 80 (K): CA 59.783 59.783 57.921 1.862 RESID 80 (K): CB 31.520 31.520 32.490 -0.970 RESID 80 (K): H 8.574 8.574 8.732 -0.158 RESID 81 (G): N 114.630 114.630 106.034 8.596 RESID 81 (G): C 174.530 174.530 173.928 0.602 RESID 81 (G): CA 45.080 45.080 44.252 0.828 RESID 81 (G): H 9.240 9.240 8.191 1.049 RESID 82 (S): N 119.022 119.022 117.176 1.846 RESID 82 (S): HA 4.285 4.285 4.475 -0.190 RESID 82 (S): C 173.990 173.990 173.064 0.926 RESID 82 (S): CA 61.863 61.863 58.651 3.212 RESID 82 (S): CB 63.409 63.409 64.237 -0.829 RESID 82 (S): H 8.610 8.610 7.885 0.725 RESID 83 (M): N 122.063 122.063 121.736 0.327 RESID 83 (M): HA 5.123 5.123 4.592 0.531 RESID 83 (M): C 176.200 176.200 173.904 2.296 RESID 83 (M): CA 53.772 53.772 54.306 -0.534 RESID 83 (M): CB 32.105 32.105 34.680 -2.575 RESID 83 (M): H 8.486 8.486 8.889 -0.403 RESID 84 (V): N 121.268 121.268 127.321 -6.053 RESID 84 (V): HA 4.438 4.438 4.541 -0.103 RESID 84 (V): C 173.730 173.730 174.404 -0.674 RESID 84 (V): CA 60.769 60.769 61.338 -0.569 RESID 84 (V): CB 35.552 35.552 33.438 2.114 RESID 84 (V): H 8.784 8.784 9.158 -0.374 RESID 85 (Y): N 123.674 123.674 126.644 -2.970 RESID 85 (Y): HA 5.688 5.688 5.607 0.081 RESID 85 (Y): C 174.790 174.790 174.976 -0.186 RESID 85 (Y): CA 55.812 55.812 56.297 -0.485 RESID 85 (Y): CB 40.740 40.740 41.579 -0.839 RESID 85 (Y): H 9.296 9.296 9.521 -0.225 RESID 86 (F): N 125.339 125.339 125.185 0.154 RESID 86 (F): HA 5.997 5.997 5.152 0.845 RESID 86 (F): C 173.530 173.530 173.761 -0.231 RESID 86 (F): CA 53.702 53.702 56.200 -2.498 RESID 86 (F): CB 42.873 42.873 41.523 1.350 RESID 86 (F): H 9.665 9.665 9.579 0.086 RESID 87 (K): N 130.196 130.196 129.901 0.295 RESID 87 (K): HA 5.163 5.163 4.909 0.254 RESID 87 (K): C 175.040 175.040 174.388 0.652 RESID 87 (K): CA 55.362 55.362 54.852 0.510 RESID 87 (K): CB 34.381 34.381 35.072 -0.691 RESID 87 (K): H 9.434 9.434 9.108 0.326 RESID 88 (V): N 121.182 121.182 127.084 -5.902 RESID 88 (V): HA 4.374 4.374 4.367 0.007 RESID 88 (V): C 175.770 175.770 174.908 0.862 RESID 88 (V): CA 59.360 59.360 60.368 -1.008 RESID 88 (V): CB 33.952 33.952 33.453 0.499 RESID 88 (V): H 8.072 8.072 8.703 -0.631 RESID 89 (G): N 115.699 115.699 117.099 -1.400 RESID 89 (G): C 175.140 175.140 173.802 1.338 RESID 89 (G): CA 47.237 47.237 46.945 0.292 RESID 89 (G): H 9.071 9.071 8.436 0.635 RESID 90 (N): N 124.843 124.843 123.894 0.949 RESID 90 (N): HA 4.790 4.790 4.839 -0.049 RESID 90 (N): C 174.960 174.960 174.794 0.166 RESID 90 (N): CA 53.126 53.126 53.039 0.087 RESID 90 (N): CB 38.672 38.672 39.283 -0.611 RESID 90 (N): H 9.015 9.015 8.511 0.504 RESID 91 (E): N 121.207 121.207 120.093 1.114 RESID 91 (E): HA 4.614 4.614 4.755 -0.141 RESID 91 (E): C 175.740 175.740 175.053 0.687 RESID 91 (E): CA 55.763 55.763 55.210 0.553 RESID 91 (E): CB 32.505 32.505 32.855 -0.350 RESID 91 (E): H 8.459 8.459 8.048 0.411 RESID 92 (T): N 120.456 120.456 117.020 3.436 RESID 92 (T): HA 4.662 4.662 4.860 -0.198 RESID 92 (T): C 174.150 174.150 173.955 0.195 RESID 92 (T): CA 62.719 62.719 61.786 0.933 RESID 92 (T): CB 69.590 69.590 70.082 -0.492 RESID 92 (T): H 8.755 8.755 8.479 0.276 RESID 93 (R): N 129.018 129.018 126.526 2.492 RESID 93 (R): HA 4.512 4.512 4.579 -0.067 RESID 93 (R): C 174.530 174.530 175.066 -0.536 RESID 93 (R): CA 56.040 56.040 54.383 1.657 RESID 93 (R): CB 32.703 32.703 32.286 0.417 RESID 93 (R): H 9.333 9.333 9.011 0.322 RESID 94 (K): N 122.361 122.361 119.967 2.394 RESID 94 (K): HA 5.116 5.116 5.252 -0.136 RESID 94 (K): C 174.680 174.680 174.830 -0.150 RESID 94 (K): CA 55.194 55.194 54.684 0.509 RESID 94 (K): CB 35.582 35.582 35.120 0.462 RESID 94 (K): H 8.415 8.415 8.311 0.104 RESID 95 (Y): N 119.716 119.716 121.350 -1.634 RESID 95 (Y): HA 5.068 5.068 5.293 -0.225 RESID 95 (Y): C 173.340 173.340 174.483 -1.143 RESID 95 (Y): CA 55.226 55.226 56.438 -1.212 RESID 95 (Y): CB 43.500 43.500 42.683 0.817 RESID 95 (Y): H 9.063 9.063 9.419 -0.356 RESID 96 (K): N 119.676 119.676 121.570 -1.894 RESID 96 (K): HA 5.110 5.110 4.998 0.112 RESID 96 (K): C 176.800 176.800 176.666 0.134 RESID 96 (K): CA 54.248 54.248 54.167 0.081 RESID 96 (K): CB 36.440 36.440 35.209 1.231 RESID 96 (K): H 8.997 8.997 8.739 0.258 RESID 97 (M): N 125.305 125.305 127.065 -1.760 RESID 97 (M): HA 4.566 4.566 5.000 -0.434 RESID 97 (M): C 176.090 176.090 176.548 -0.458 RESID 97 (M): CA 57.123 57.123 55.873 1.250 RESID 97 (M): CB 32.490 32.490 30.178 2.312 RESID 97 (M): H 9.234 9.234 9.236 -0.002 RESID 98 (T): N 120.886 120.886 115.276 5.610 RESID 98 (T): HA 4.569 4.569 4.243 0.326 RESID 98 (T): C 173.850 173.850 175.671 -1.821 RESID 98 (T): CA 62.730 62.730 63.970 -1.240 RESID 98 (T): CB 70.844 70.844 69.258 1.586 RESID 98 (T): H 10.168 10.168 8.536 1.632 RESID 99 (S): N 115.211 115.211 117.980 -2.769 RESID 99 (S): HA 4.632 4.632 4.824 -0.192 RESID 99 (S): CA 58.227 58.227 57.672 0.555 RESID 99 (S): CB 64.728 64.728 64.773 -0.045 RESID 99 (S): H 7.853 7.853 8.045 -0.192 RESID 100 (I): N 125.517 125.517 125.609 -0.092 RESID 100 (I): HA 4.702 4.702 4.851 -0.149 RESID 100 (I): C 175.820 175.820 175.383 0.437 RESID 100 (I): CA 61.004 61.004 60.819 0.185 RESID 100 (I): CB 41.608 41.608 40.103 1.505 RESID 100 (I): H 8.117 8.117 8.841 -0.724 RESID 101 (R): N 124.429 124.429 125.838 -1.409 RESID 101 (R): HA 4.708 4.708 4.756 -0.048 RESID 101 (R): C 173.570 173.570 174.017 -0.447 RESID 101 (R): CA 54.861 54.861 53.181 1.680 RESID 101 (R): CB 33.844 33.844 34.286 -0.442 RESID 101 (R): H 8.805 8.805 8.868 -0.063 RESID 102 (D): N 121.743 121.743 119.114 2.629 RESID 102 (D): HA 5.265 5.265 4.820 0.445 RESID 102 (D): C 175.910 175.910 175.241 0.669 RESID 102 (D): CA 54.192 54.192 53.792 0.400 RESID 102 (D): CB 42.057 42.057 43.193 -1.136 RESID 102 (D): H 8.393 8.393 8.509 -0.116 RESID 103 (V): N 123.458 123.458 124.893 -1.435 RESID 103 (V): HA 4.753 4.753 4.256 0.497 RESID 103 (V): CA 60.180 60.180 61.548 -1.368 RESID 103 (V): CB 34.781 34.781 32.650 2.131 RESID 103 (V): H 9.200 9.200 9.009 0.191 RESID 105 (P): HA 4.388 4.388 4.193 0.195 RESID 105 (P): CA 63.347 63.347 63.047 0.300 RESID 105 (P): CB 32.699 32.699 28.834 3.865 RESID 106 (T): N 100.190 100.190 115.216 -15.026 RESID 106 (T): HA 4.258 4.258 4.363 -0.105 RESID 106 (T): C 175.040 175.040 174.423 0.617 RESID 106 (T): CA 60.672 60.672 60.625 0.047 RESID 106 (T): CB 68.779 68.779 71.212 -2.433 RESID 106 (T): H 6.681 6.681 8.115 -1.434 RESID 107 (D): N 126.302 126.302 126.770 -0.468 RESID 107 (D): HA 4.960 4.960 4.536 0.424 RESID 107 (D): C 176.660 176.660 176.823 -0.163 RESID 107 (D): CA 55.029 55.029 54.331 0.698 RESID 107 (D): CB 39.480 39.480 40.870 -1.389 RESID 107 (D): H 7.671 7.671 8.441 -0.770 RESID 108 (V): N 116.378 116.378 116.381 -0.003 RESID 108 (V): HA 3.949 3.949 4.179 -0.230 RESID 108 (V): C 177.490 177.490 177.004 0.486 RESID 108 (V): CA 63.284 63.284 62.220 1.064 RESID 108 (V): CB 31.781 31.781 33.135 -1.354 RESID 108 (V): H 8.066 8.066 7.920 0.146 RESID 109 (E): HA 4.260 4.260 3.941 0.319 RESID 109 (E): C 176.140 176.140 176.826 -0.686 RESID 109 (E): CA 58.060 58.060 58.439 -0.379 RESID 109 (E): CB 28.643 28.643 29.189 -0.545 RESID 109 (E): H 9.121 9.121 8.904 0.217 RESID 110 (V): N 116.420 116.420 117.927 -1.507 RESID 110 (V): HA 3.893 3.893 3.996 -0.103 RESID 110 (V): C 176.870 176.870 175.886 0.984 RESID 110 (V): CA 63.867 63.867 63.282 0.585 RESID 110 (V): CB 31.664 31.664 30.732 0.932 RESID 110 (V): H 7.585 7.585 7.991 -0.406 RESID 111 (L): N 119.022 119.022 121.605 -2.583 RESID 111 (L): HA 4.206 4.206 4.677 -0.471 RESID 111 (L): C 178.110 178.110 176.959 1.151 RESID 111 (L): CA 54.651 54.651 55.450 -0.799 RESID 111 (L): CB 41.509 41.509 41.842 -0.333 RESID 112 (D): N 120.959 120.959 117.539 3.420 RESID 112 (D): HA 4.562 4.562 4.612 -0.050 RESID 112 (D): C 177.040 177.040 174.734 2.306 RESID 112 (D): CA 55.007 55.007 53.725 1.282 RESID 112 (D): CB 41.168 41.168 42.307 -1.139 RESID 112 (D): H 7.628 7.628 8.034 -0.406 RESID 113 (E): N 120.673 120.673 121.193 -0.520 RESID 113 (E): HA 4.638 4.638 4.601 0.037 RESID 113 (E): C 177.250 177.250 175.527 1.723 RESID 113 (E): CA 55.922 55.922 56.325 -0.403 RESID 113 (E): CB 31.638 31.638 30.326 1.312 RESID 113 (E): H 8.703 8.703 8.520 0.183 RESID 114 (Q): N 124.108 124.108 123.338 0.770 RESID 114 (Q): HA 4.357 4.357 4.540 -0.183 RESID 114 (Q): C 175.220 175.220 174.903 0.317 RESID 114 (Q): CA 53.657 53.657 54.686 -1.029 RESID 114 (Q): CB 28.340 28.340 31.079 -2.739 RESID 114 (Q): H 8.516 8.516 8.440 0.076 RESID 115 (K): N 122.057 122.057 122.051 0.006 RESID 115 (K): HA 4.021 4.021 4.401 -0.380 RESID 115 (K): CA 57.685 57.685 55.960 1.725 RESID 115 (K): CB 32.359 32.359 31.298 1.061 RESID 115 (K): H 8.228 8.228 8.530 -0.302 RESID 116 (G): N 111.583 111.583 113.177 -1.594 RESID 116 (G): C 174.220 174.220 174.635 -0.415 RESID 116 (G): CA 45.392 45.392 45.212 0.180 RESID 116 (G): H 8.739 8.739 8.346 0.393 RESID 117 (K): N 119.104 119.104 119.655 -0.551 RESID 117 (K): HA 4.483 4.483 4.550 -0.067 RESID 117 (K): C 176.280 176.280 176.012 0.268 RESID 117 (K): CA 55.070 55.070 54.764 0.306 RESID 117 (K): CB 33.843 33.843 33.944 -0.101 RESID 117 (K): H 7.562 7.562 8.253 -0.691 RESID 118 (D): N 119.595 119.595 120.421 -0.826 RESID 118 (D): HA 4.581 4.581 4.537 0.044 RESID 118 (D): C 176.570 176.570 176.487 0.083 RESID 118 (D): CA 54.828 54.828 55.488 -0.660 RESID 118 (D): CB 41.630 41.630 41.707 -0.077 RESID 118 (D): H 8.163 8.163 8.565 -0.402 RESID 119 (K): N 121.920 121.920 121.124 0.796 RESID 119 (K): HA 4.652 4.652 4.708 -0.056 RESID 119 (K): C 175.840 175.840 175.077 0.763 RESID 119 (K): CA 58.059 58.059 55.425 2.634 RESID 119 (K): CB 32.959 32.959 32.094 0.865 RESID 119 (K): H 8.935 8.935 8.223 0.712 RESID 120 (Q): N 116.152 116.152 122.463 -6.311 RESID 120 (Q): HA 5.746 5.746 5.144 0.602 RESID 120 (Q): C 174.440 174.440 173.634 0.806 RESID 120 (Q): CA 53.930 53.930 53.606 0.324 RESID 120 (Q): CB 34.366 34.366 32.267 2.099 RESID 120 (Q): H 9.537 9.537 9.127 0.410 RESID 121 (L): N 121.469 121.469 126.608 -5.139 RESID 121 (L): HA 5.266 5.266 4.304 0.962 RESID 121 (L): C 176.490 176.490 174.997 1.493 RESID 121 (L): CA 52.743 52.743 53.377 -0.633 RESID 121 (L): CB 45.256 45.256 43.157 2.099 RESID 121 (L): H 8.921 8.921 8.414 0.507 RESID 122 (T): N 120.027 120.027 124.908 -4.881 RESID 122 (T): HA 4.549 4.549 4.437 0.112 RESID 122 (T): C 173.350 173.350 173.246 0.104 RESID 122 (T): CA 62.453 62.453 62.734 -0.281 RESID 122 (T): CB 69.386 69.386 68.581 0.805 RESID 122 (T): H 8.981 8.981 8.619 0.362 RESID 123 (L): N 127.519 127.519 129.397 -1.878 RESID 123 (L): HA 5.304 5.304 4.929 0.375 RESID 123 (L): C 175.880 175.880 175.338 0.542 RESID 123 (L): CA 52.777 52.777 53.587 -0.810 RESID 123 (L): CB 41.165 41.165 43.286 -2.121 RESID 123 (L): H 9.465 9.465 8.950 0.515 RESID 124 (I): N 123.708 123.708 126.834 -3.126 RESID 124 (I): HA 4.986 4.986 4.206 0.780 RESID 124 (I): C 177.140 177.140 175.098 2.042 RESID 124 (I): CA 60.141 60.141 61.501 -1.360 RESID 124 (I): CB 42.304 42.304 37.313 4.991 RESID 124 (I): H 9.267 9.267 8.881 0.386 RESID 125 (T): N 116.782 116.782 124.939 -8.157 RESID 125 (T): HA 5.172 5.172 4.755 0.417 RESID 125 (T): C 174.550 174.550 173.540 1.010 RESID 125 (T): CA 59.877 59.877 61.680 -1.803 RESID 125 (T): CB 70.597 70.597 68.287 2.310 RESID 125 (T): H 8.831 8.831 8.693 0.138 RESID 126 (C): N 120.923 120.923 127.530 -6.607 RESID 126 (C): HA 4.542 4.542 4.667 -0.125 RESID 126 (C): C 172.560 172.560 175.527 -2.967 RESID 126 (C): CA 55.046 55.046 59.871 -4.825 RESID 126 (C): CB 41.712 41.712 25.600 16.112 RESID 126 (C): H 8.194 8.194 9.070 -0.876 RESID 127 (D): N 120.945 120.945 126.268 -5.323 RESID 127 (D): HA 5.332 5.332 4.538 0.794 RESID 127 (D): C 174.530 174.530 175.979 -1.449 RESID 127 (D): CA 52.913 52.913 56.780 -3.867 RESID 127 (D): CB 45.333 45.333 41.762 3.571 RESID 127 (D): H 8.829 8.829 8.516 0.313 RESID 128 (D): N 120.123 120.123 119.552 0.571 RESID 128 (D): HA 4.360 4.360 4.827 -0.467 RESID 128 (D): C 174.820 174.820 174.639 0.181 RESID 128 (D): CA 54.949 54.949 53.947 1.002 RESID 128 (D): CB 39.459 39.459 41.033 -1.574 RESID 128 (D): H 9.271 9.271 7.951 1.320 RESID 129 (Y): N 123.570 123.570 126.071 -2.501 RESID 129 (Y): HA 3.753 3.753 4.868 -1.115 RESID 129 (Y): C 175.320 175.320 173.640 1.680 RESID 129 (Y): CA 59.258 59.258 57.791 1.467 RESID 129 (Y): CB 36.106 36.106 42.296 -6.190 RESID 129 (Y): H 8.498 8.498 7.999 0.499 RESID 130 (N): N 128.701 128.701 124.717 3.984 RESID 130 (N): HA 4.491 4.491 5.038 -0.547 RESID 130 (N): C 174.820 174.820 175.223 -0.403 RESID 130 (N): CA 51.459 51.459 52.420 -0.962 RESID 130 (N): CB 38.788 38.788 40.235 -1.447 RESID 130 (N): H 8.019 8.019 8.106 -0.087 RESID 131 (E): N 123.511 123.511 127.568 -4.057 RESID 131 (E): HA 3.685 3.685 3.846 -0.161 RESID 131 (E): C 177.710 177.710 177.375 0.335 RESID 131 (E): CA 58.127 58.127 58.225 -0.098 RESID 131 (E): CB 29.414 29.414 29.014 0.400 RESID 131 (E): H 8.694 8.694 8.627 0.067 RESID 132 (K): N 118.025 118.025 119.621 -1.596 RESID 132 (K): HA 4.129 4.129 4.085 0.044 RESID 132 (K): C 178.440 178.440 177.785 0.655 RESID 132 (K): CA 58.172 58.172 58.653 -0.481 RESID 132 (K): CB 32.291 32.291 32.250 0.041 RESID 132 (K): H 8.108 8.108 8.090 0.018 RESID 133 (T): N 106.535 106.535 112.247 -5.712 RESID 133 (T): HA 4.261 4.261 4.252 0.009 RESID 133 (T): C 176.430 176.430 173.954 2.476 RESID 133 (T): CA 61.154 61.154 62.263 -1.109 RESID 133 (T): CB 69.668 69.668 69.564 0.104 RESID 133 (T): H 7.139 7.139 7.936 -0.797 RESID 134 (G): N 111.728 111.728 110.274 1.454 RESID 134 (G): C 173.740 173.740 172.844 0.896 RESID 134 (G): CA 45.836 45.836 44.320 1.516 RESID 134 (G): H 8.343 8.343 7.830 0.513 RESID 135 (V): N 116.553 116.553 121.618 -5.065 RESID 135 (V): HA 4.249 4.249 3.682 0.567 RESID 135 (V): C 174.850 174.850 174.380 0.470 RESID 135 (V): CA 60.267 60.267 59.883 0.384 RESID 135 (V): CB 35.118 35.118 33.453 1.665 RESID 135 (V): H 6.845 6.845 7.807 -0.962 RESID 136 (W): N 125.632 125.632 125.996 -0.364 RESID 136 (W): HA 4.437 4.437 5.147 -0.711 RESID 136 (W): C 175.910 175.910 174.401 1.509 RESID 136 (W): CA 57.060 57.060 55.485 1.575 RESID 136 (W): CB 29.174 29.174 29.097 0.077 RESID 136 (W): H 8.546 8.546 8.100 0.446 RESID 137 (E): N 123.199 123.199 122.641 0.558 RESID 137 (E): HA 4.255 4.255 4.498 -0.243 RESID 137 (E): C 175.840 175.840 176.703 -0.863 RESID 137 (E): CA 58.699 58.699 56.645 2.054 RESID 137 (E): CB 30.366 30.366 31.135 -0.769 RESID 137 (E): H 8.371 8.371 8.726 -0.355 RESID 138 (K): N 118.299 118.299 121.667 -3.368 RESID 138 (K): HA 4.910 4.910 4.375 0.535 RESID 138 (K): C 177.520 177.520 175.454 2.066 RESID 138 (K): CA 55.263 55.263 55.846 -0.583 RESID 138 (K): CB 35.856 35.856 30.460 5.396 RESID 138 (K): H 8.423 8.423 8.415 0.008 RESID 139 (R): N 123.393 123.393 123.525 -0.132 RESID 139 (R): HA 5.260 5.260 4.853 0.407 RESID 139 (R): C 175.220 175.220 175.198 0.022 RESID 139 (R): CA 54.803 54.803 54.904 -0.101 RESID 139 (R): CB 35.882 35.882 30.285 5.597 RESID 139 (R): H 8.655 8.655 8.336 0.319 RESID 140 (K): HA 4.929 4.929 4.348 0.581 RESID 140 (K): C 174.760 174.760 174.478 0.282 RESID 140 (K): CA 55.507 55.507 56.512 -1.005 RESID 140 (K): CB 35.856 35.856 34.648 1.208 RESID 140 (K): H 8.420 8.420 8.295 0.125 RESID 141 (I): N 118.091 118.091 126.343 -8.252 RESID 141 (I): HA 5.385 5.385 4.431 0.954 RESID 141 (I): C 173.910 173.910 173.574 0.336 RESID 141 (I): CA 58.544 58.544 59.525 -0.981 RESID 141 (I): CB 40.349 40.349 41.165 -0.816 RESID 141 (I): H 8.837 8.837 8.340 0.497 RESID 142 (F): N 125.366 125.366 130.637 -5.271 RESID 142 (F): HA 4.901 4.901 5.122 -0.221 RESID 142 (F): C 174.680 174.680 172.797 1.883 RESID 142 (F): CA 55.861 55.861 54.255 1.606 RESID 142 (F): CB 39.423 39.423 41.843 -2.420 RESID 142 (F): H 9.389 9.389 9.029 0.360 RESID 143 (V): N 123.641 123.641 129.720 -6.079 RESID 143 (V): HA 4.904 4.904 4.409 0.495 RESID 143 (V): C 174.780 174.780 173.912 0.868 RESID 143 (V): CA 61.262 61.262 60.329 0.933 RESID 143 (V): CB 33.464 33.464 33.197 0.267 RESID 143 (V): H 9.194 9.194 8.941 0.253 RESID 144 (A): N 131.115 131.115 130.101 1.014 RESID 144 (A): HA 5.314 5.314 5.253 0.061 RESID 144 (A): C 175.610 175.610 176.539 -0.929 RESID 144 (A): CA 49.848 49.848 49.798 0.050 RESID 144 (A): CB 22.243 22.243 21.484 0.759 RESID 144 (A): H 9.148 9.148 8.062 1.086 RESID 145 (T): N 118.525 118.525 117.760 0.765 RESID 145 (T): HA 4.980 4.980 4.930 0.050 RESID 145 (T): C 174.760 174.760 173.770 0.990 RESID 145 (T): CA 62.232 62.232 60.893 1.339 RESID 145 (T): CB 70.337 70.337 72.091 -1.754 RESID 145 (T): H 8.705 8.705 8.704 0.001 RESID 146 (E): N 128.082 128.082 126.295 1.787 RESID 146 (E): HA 4.148 4.148 4.006 0.142 RESID 146 (E): C 175.630 175.630 175.799 -0.169 RESID 146 (E): CA 57.610 57.610 57.750 -0.140 RESID 146 (E): CB 30.350 30.350 30.084 0.267 RESID 146 (E): H 9.217 9.217 8.614 0.603 RESID 147 (V): N 124.620 124.620 127.527 -2.907 RESID 147 (V): HA 4.252 4.252 4.291 -0.039 RESID 147 (V): C 174.650 174.650 175.255 -0.605 RESID 147 (V): CA 61.006 61.006 61.154 -0.148 RESID 147 (V): CB 33.785 33.785 32.862 0.923 RESID 147 (V): H 8.184 8.184 8.696 -0.512 N HA C CA CB H RESID 3 (A): 3.576 -0.119 1.537 0.785 -1.443 0.926 RESID 4 (K): 1.176 0.043 ----- 0.370 0.446 0.064 RESID 5 (P): ----- 0.047 -0.206 -0.517 -0.061 ----- RESID 6 (Q): -3.471 -0.152 0.649 -0.822 0.332 0.003 RESID 7 (I): 2.962 -0.314 ----- 0.883 0.007 0.091 RESID 8 (P): ----- -0.570 1.277 2.457 -0.995 ----- RESID 9 (K): 5.339 -0.247 2.064 0.679 -0.567 0.037 RESID 10 (D): -3.355 -0.083 0.506 -0.450 -0.352 -0.419 RESID 11 (K): 4.979 -0.352 -0.631 1.063 -1.013 0.067 RESID 12 (S): -1.155 -0.172 0.652 1.445 2.158 0.592 RESID 13 (K): 0.840 -0.011 -1.203 -0.224 0.672 0.046 RESID 14 (V): -5.540 -1.254 0.761 3.075 1.484 -0.969 RESID 15 (A): -1.131 -0.002 0.464 -0.729 1.366 1.390 RESID 16 (G): 1.429 ----- -1.351 0.419 ----- 0.163 RESID 17 (Y): -1.514 0.215 0.230 -0.047 0.086 0.158 RESID 18 (I): -3.008 0.715 -1.201 -2.042 2.621 0.455 RESID 19 (E): -3.551 0.261 0.632 -0.534 0.708 0.167 RESID 20 (I): -3.001 -0.142 ----- 0.233 0.057 -0.314 RESID 21 (P): ----- 0.305 1.607 0.151 0.249 ----- RESID 22 (D): -0.024 -0.074 -0.327 0.931 -0.350 1.257 RESID 23 (A): -1.945 0.113 -0.323 -0.584 1.799 0.012 RESID 24 (D): 1.889 0.086 -0.613 0.326 0.045 0.315 RESID 25 (I): -2.848 0.397 1.927 -0.321 1.674 -0.835 RESID 26 (K): 5.750 0.110 0.268 0.898 -0.510 0.918 RESID 27 (E): -1.261 0.510 ----- -0.399 1.146 0.313 RESID 28 (P): ----- 1.030 -0.779 -0.518 1.239 ----- RESID 29 (V): -3.017 0.080 -0.070 -1.341 2.119 -0.099 RESID 30 (Y): 0.263 -0.489 ----- 2.255 -1.212 0.365 RESID 31 (P): ----- 0.152 -2.042 1.685 -0.172 ----- RESID 32 (G): 1.040 ----- 0.658 -0.078 ----- 0.393 RESID 33 (P): ----- -0.426 0.210 -1.121 3.678 ----- RESID 34 (A): -5.963 -0.164 -0.598 -1.153 -0.960 -0.840 RESID 35 (T): -1.669 -0.046 ----- 0.781 -1.068 0.074 RESID 36 (P): ----- 0.044 -0.138 0.717 -0.280 ----- RESID 37 (E): -1.936 -0.025 0.414 0.726 0.418 -0.427 RESID 38 (Q): 3.100 0.517 0.327 -0.321 0.060 0.259 RESID 39 (L): -0.941 0.355 0.619 -1.170 0.545 0.072 RESID 40 (N): -0.557 0.213 1.141 -0.673 -0.319 -0.274 RESID 41 (R): 4.271 -0.484 0.688 0.674 -2.138 0.181 RESID 42 (G): 2.633 ----- -1.218 0.711 ----- 0.134 RESID 43 (V): -4.358 -0.953 0.224 2.175 -2.884 0.664 RESID 44 (S): -3.083 0.116 -0.195 1.013 1.218 -0.236 RESID 45 (F): -0.994 0.292 -0.552 1.932 -0.929 -0.813 RESID 46 (A): -2.990 -0.727 2.874 3.981 -1.921 -1.026 RESID 47 (E): -3.257 0.191 0.419 -1.193 2.633 0.944 RESID 48 (E): 3.896 -0.710 0.396 1.944 0.219 0.678 RESID 49 (N): -4.967 -0.098 0.761 -0.135 -1.910 0.461 RESID 50 (E): -5.616 0.044 -1.580 -1.683 -0.631 -2.001 RESID 51 (S): 1.578 0.019 0.881 -1.740 0.648 1.558 RESID 52 (L): -1.045 -0.596 0.986 1.260 -2.343 0.286 RESID 53 (D): 0.485 0.121 0.037 0.857 0.463 0.192 RESID 54 (D): 5.916 0.017 0.531 -0.699 0.732 -1.026 RESID 55 (Q): 2.302 -0.160 -0.204 1.425 -2.794 ----- RESID 56 (N): -1.341 -0.137 0.967 -1.268 -1.304 1.420 RESID 57 (I): 5.535 0.126 0.016 0.750 -0.480 0.368 RESID 58 (S): -0.481 0.689 0.847 -0.311 1.201 -1.157 RESID 59 (I): 2.394 -0.472 -1.999 1.450 2.350 0.334 RESID 60 (A): 1.096 0.583 -2.119 -0.639 2.279 -0.092 RESID 61 (G): -8.836 ----- -0.335 0.334 ----- -0.925 RESID 62 (H): 0.597 -1.046 0.468 3.173 -0.263 1.327 RESID 63 (T): 7.577 0.047 -0.307 -3.416 -2.563 ----- RESID 64 (F): 2.226 0.285 1.313 -0.984 0.206 0.379 RESID 65 (I): 1.240 0.261 -0.293 0.465 1.375 1.325 RESID 66 (D): -2.649 -0.027 0.386 -0.394 0.253 0.130 RESID 67 (R): -3.168 0.736 -1.173 -2.779 4.199 -0.197 RESID 68 (P): ----- -0.297 -0.739 -0.031 0.037 ----- RESID 69 (N): -2.133 0.277 -0.791 -0.143 1.835 -0.379 RESID 70 (Y): 2.017 0.227 1.459 -1.505 1.054 -0.101 RESID 71 (Q): 11.906 -1.017 -0.384 5.114 -5.853 1.481 RESID 72 (F): 3.202 0.402 -0.917 -6.259 -0.890 -0.420 RESID 73 (T): 5.130 0.059 1.207 3.721 0.871 1.151 RESID 74 (N): -0.315 0.253 -0.129 0.179 0.869 2.254 RESID 75 (L): -0.166 -0.683 -1.525 0.772 -0.939 0.286 RESID 76 (K): -5.110 0.249 -1.475 -0.904 0.009 -0.534 RESID 77 (A): 2.211 -0.005 1.206 0.062 0.295 0.191 RESID 78 (A): 0.795 -0.134 -1.390 0.103 -1.014 0.813 RESID 79 (K): -2.304 -0.044 -1.275 -0.628 1.092 -0.121 RESID 80 (K): 0.805 -0.904 0.731 1.862 -0.970 -0.158 RESID 81 (G): 8.596 ----- 0.602 0.828 ----- 1.049 RESID 82 (S): 1.846 -0.190 0.926 3.212 -0.829 0.725 RESID 83 (M): 0.327 0.531 2.296 -0.534 -2.575 -0.403 RESID 84 (V): -6.053 -0.103 -0.674 -0.569 2.114 -0.374 RESID 85 (Y): -2.970 0.081 -0.186 -0.485 -0.839 -0.225 RESID 86 (F): 0.154 0.845 -0.231 -2.498 1.350 0.086 RESID 87 (K): 0.295 0.254 0.652 0.510 -0.691 0.326 RESID 88 (V): -5.902 0.007 0.862 -1.008 0.499 -0.631 RESID 89 (G): -1.400 ----- 1.338 0.292 ----- 0.635 RESID 90 (N): 0.949 -0.049 0.166 0.087 -0.611 0.504 RESID 91 (E): 1.114 -0.141 0.687 0.553 -0.350 0.411 RESID 92 (T): 3.436 -0.198 0.195 0.933 -0.492 0.276 RESID 93 (R): 2.492 -0.067 -0.536 1.657 0.417 0.322 RESID 94 (K): 2.394 -0.136 -0.150 0.509 0.462 0.104 RESID 95 (Y): -1.634 -0.225 -1.143 -1.212 0.817 -0.356 RESID 96 (K): -1.894 0.112 0.134 0.081 1.231 0.258 RESID 97 (M): -1.760 -0.434 -0.458 1.250 2.312 -0.002 RESID 98 (T): 5.610 0.326 -1.821 -1.240 1.586 1.632 RESID 99 (S): -2.769 -0.192 ----- 0.555 -0.045 -0.192 RESID 100 (I): -0.092 -0.149 0.437 0.185 1.505 -0.724 RESID 101 (R): -1.409 -0.048 -0.447 1.680 -0.442 -0.063 RESID 102 (D): 2.629 0.445 0.669 0.400 -1.136 -0.116 RESID 103 (V): -1.435 0.497 ----- -1.368 2.131 0.191 RESID 105 (P): ----- 0.195 ----- 0.300 3.865 ----- RESID 106 (T): -15.026 -0.105 0.617 0.047 -2.433 -1.434 RESID 107 (D): -0.468 0.424 -0.163 0.698 -1.389 -0.770 RESID 108 (V): -0.003 -0.230 0.486 1.064 -1.354 0.146 RESID 109 (E): ----- 0.319 -0.686 -0.379 -0.545 0.217 RESID 110 (V): -1.507 -0.103 0.984 0.585 0.932 -0.406 RESID 111 (L): -2.583 -0.471 1.151 -0.799 -0.333 ----- RESID 112 (D): 3.420 -0.050 2.306 1.282 -1.139 -0.406 RESID 113 (E): -0.520 0.037 1.723 -0.403 1.312 0.183 RESID 114 (Q): 0.770 -0.183 0.317 -1.029 -2.739 0.076 RESID 115 (K): 0.006 -0.380 ----- 1.725 1.061 -0.302 RESID 116 (G): -1.594 ----- -0.415 0.180 ----- 0.393 RESID 117 (K): -0.551 -0.067 0.268 0.306 -0.101 -0.691 RESID 118 (D): -0.826 0.044 0.083 -0.660 -0.077 -0.402 RESID 119 (K): 0.796 -0.056 0.763 2.634 0.865 0.712 RESID 120 (Q): -6.311 0.602 0.806 0.324 2.099 0.410 RESID 121 (L): -5.139 0.962 1.493 -0.633 2.099 0.507 RESID 122 (T): -4.881 0.112 0.104 -0.281 0.805 0.362 RESID 123 (L): -1.878 0.375 0.542 -0.810 -2.121 0.515 RESID 124 (I): -3.126 0.780 2.042 -1.360 4.991 0.386 RESID 125 (T): -8.157 0.417 1.010 -1.803 2.310 0.138 RESID 126 (C): -6.607 -0.125 -2.967 -4.825 16.112 -0.876 RESID 127 (D): -5.323 0.794 -1.449 -3.867 3.571 0.313 RESID 128 (D): 0.571 -0.467 0.181 1.002 -1.574 1.320 RESID 129 (Y): -2.501 -1.115 1.680 1.467 -6.190 0.499 RESID 130 (N): 3.984 -0.547 -0.403 -0.962 -1.447 -0.087 RESID 131 (E): -4.057 -0.161 0.335 -0.098 0.400 0.067 RESID 132 (K): -1.596 0.044 0.655 -0.481 0.041 0.018 RESID 133 (T): -5.712 0.009 2.476 -1.109 0.104 -0.797 RESID 134 (G): 1.454 ----- 0.896 1.516 ----- 0.513 RESID 135 (V): -5.065 0.567 0.470 0.384 1.665 -0.962 RESID 136 (W): -0.364 -0.711 1.509 1.575 0.077 0.446 RESID 137 (E): 0.558 -0.243 -0.863 2.054 -0.769 -0.355 RESID 138 (K): -3.368 0.535 2.066 -0.583 5.396 0.008 RESID 139 (R): -0.132 0.407 0.022 -0.101 5.597 0.319 RESID 140 (K): ----- 0.581 0.282 -1.005 1.208 0.125 RESID 141 (I): -8.252 0.954 0.336 -0.981 -0.816 0.497 RESID 142 (F): -5.271 -0.221 1.883 1.606 -2.420 0.360 RESID 143 (V): -6.079 0.495 0.868 0.933 0.267 0.253 RESID 144 (A): 1.014 0.061 -0.929 0.050 0.759 1.086 RESID 145 (T): 0.765 0.050 0.990 1.339 -1.754 0.001 RESID 146 (E): 1.787 0.142 -0.169 -0.140 0.267 0.603 RESID 147 (V): -2.907 -0.039 -0.605 -0.148 0.923 -0.512 DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 133 Average Difference: 0.682 +/- 3.725 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 153 Average Difference: 0.016 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 135 Average Difference: -0.212 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 145 Average Difference: -0.127 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 2.248 ppm Count: 137 Average Difference: -0.324 +/- 2.233 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 132 Average Difference: -0.131 +/- 0.657 ppm