For BMRB entry 19151: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.547 -0.318 RESID 2 (A): C 173.315 173.315 175.506 -2.191 RESID 2 (A): CA 51.580 51.580 51.414 0.166 RESID 2 (A): CB 20.223 20.223 20.562 -0.339 RESID 3 (E): N 121.874 121.874 118.282 3.592 RESID 3 (E): HA 5.274 5.274 5.337 -0.063 RESID 3 (E): C 174.545 174.545 175.379 -0.834 RESID 3 (E): CA 55.850 55.850 55.378 0.472 RESID 3 (E): CB 31.720 31.720 32.340 -0.620 RESID 3 (E): H 8.696 8.696 8.475 0.221 RESID 4 (I): N 120.672 120.672 125.159 -4.487 RESID 4 (I): HA 5.109 5.109 4.787 0.322 RESID 4 (I): C 175.463 175.463 175.031 0.432 RESID 4 (I): CA 59.833 59.833 60.117 -0.284 RESID 4 (I): CB 43.670 43.670 40.047 3.623 RESID 4 (I): H 8.860 8.860 8.854 0.006 RESID 5 (G): N 119.310 119.310 114.957 4.353 RESID 5 (G): C 171.260 171.260 172.798 -1.538 RESID 5 (G): CA 43.820 43.820 43.460 0.360 RESID 5 (G): H 8.469 8.469 8.040 0.429 RESID 6 (I): N 126.915 126.915 126.460 0.455 RESID 6 (I): HA 5.190 5.190 4.962 0.228 RESID 6 (I): C 173.901 173.901 174.340 -0.439 RESID 6 (I): CA 60.000 60.000 60.556 -0.556 RESID 6 (I): CB 38.000 38.000 39.552 -1.552 RESID 6 (I): H 9.056 9.056 9.062 -0.006 RESID 7 (F): N 127.354 127.354 127.145 0.209 RESID 7 (F): HA 4.512 4.512 5.234 -0.722 RESID 7 (F): C 174.230 174.230 174.644 -0.414 RESID 7 (F): CA 58.410 58.410 56.609 1.800 RESID 7 (F): CB 41.728 41.728 41.484 0.244 RESID 7 (F): H 8.960 8.960 9.376 -0.415 RESID 8 (V): N 127.270 127.270 124.458 2.812 RESID 8 (V): HA 5.060 5.060 5.091 -0.031 RESID 8 (V): C 175.450 175.450 175.839 -0.389 RESID 8 (V): CA 61.200 61.200 60.035 1.165 RESID 8 (V): CB 34.437 34.437 34.231 0.206 RESID 8 (V): H 8.581 8.581 8.004 0.577 RESID 9 (G): N 115.000 115.000 118.424 -3.424 RESID 9 (G): C 173.150 173.150 172.539 0.611 RESID 9 (G): CA 45.000 45.000 44.950 0.050 RESID 9 (G): H 9.393 9.393 9.169 0.224 RESID 12 (Y): HA 4.695 4.695 4.522 0.173 RESID 12 (Y): C 176.560 176.560 176.509 0.051 RESID 12 (Y): CA 57.750 57.750 57.591 0.159 RESID 12 (Y): CB 38.000 38.000 38.216 -0.216 RESID 13 (G): N 109.870 109.870 112.132 -2.262 RESID 13 (G): C 175.930 175.930 175.129 0.801 RESID 13 (G): CA 46.000 46.000 45.440 0.560 RESID 13 (G): H 8.500 8.500 8.900 -0.400 RESID 17 (L): HA 4.230 4.230 4.492 -0.262 RESID 17 (L): C 179.210 179.210 177.456 1.754 RESID 17 (L): CA 58.400 58.400 55.549 2.851 RESID 17 (L): CB 41.300 41.300 42.892 -1.592 RESID 18 (V): N 117.231 117.231 121.175 -3.944 RESID 18 (V): HA 3.323 3.323 3.768 -0.445 RESID 18 (V): C 178.460 178.460 178.176 0.284 RESID 18 (V): CA 66.866 66.866 65.722 1.144 RESID 18 (V): CB 31.460 31.460 30.831 0.629 RESID 18 (V): H 7.645 7.645 8.152 -0.507 RESID 19 (A): N 121.820 121.820 122.217 -0.397 RESID 19 (A): HA 3.816 3.816 4.067 -0.251 RESID 19 (A): C 178.180 178.180 179.718 -1.538 RESID 19 (A): CA 55.576 55.576 55.392 0.184 RESID 19 (A): CB 20.000 20.000 18.072 1.928 RESID 19 (A): H 8.010 8.010 8.515 -0.505 RESID 20 (E): N 118.960 118.960 118.162 0.798 RESID 20 (E): HA 4.016 4.016 4.001 0.015 RESID 20 (E): C 180.950 180.950 179.429 1.521 RESID 20 (E): CA 59.666 59.666 59.299 0.367 RESID 20 (E): CB 29.300 29.300 29.351 -0.051 RESID 20 (E): H 8.700 8.700 8.009 0.691 RESID 21 (E): N 121.371 121.371 119.873 1.498 RESID 21 (E): HA 4.044 4.044 4.103 -0.059 RESID 21 (E): C 179.419 179.419 178.881 0.538 RESID 21 (E): CA 59.310 59.310 59.267 0.043 RESID 21 (E): CB 29.561 29.561 29.321 0.240 RESID 21 (E): H 8.632 8.632 7.931 0.701 RESID 22 (A): N 121.329 121.329 122.843 -1.514 RESID 22 (A): HA 4.058 4.058 4.084 -0.026 RESID 22 (A): C 178.823 178.823 179.394 -0.571 RESID 22 (A): CA 54.677 54.677 55.562 -0.885 RESID 22 (A): CB 17.643 17.643 18.174 -0.531 RESID 22 (A): H 8.182 8.182 8.579 -0.397 RESID 23 (E): N 119.035 119.035 119.193 -0.158 RESID 23 (E): HA 3.404 3.404 3.983 -0.579 RESID 23 (E): C 178.375 178.375 178.580 -0.205 RESID 23 (E): CA 60.308 60.308 59.727 0.581 RESID 23 (E): CB 28.930 28.930 29.626 -0.696 RESID 23 (E): H 8.387 8.387 8.392 -0.005 RESID 24 (A): N 122.207 122.207 121.862 0.345 RESID 24 (A): HA 4.030 4.030 4.111 -0.081 RESID 24 (A): C 181.132 181.132 179.863 1.269 RESID 24 (A): CA 55.487 55.487 55.078 0.409 RESID 24 (A): CB 18.000 18.000 18.652 -0.652 RESID 24 (A): H 7.535 7.535 7.671 -0.136 RESID 25 (I): N 121.059 121.059 120.230 0.829 RESID 25 (I): HA 3.664 3.664 3.694 -0.030 RESID 25 (I): C 178.419 178.419 177.927 0.492 RESID 25 (I): CA 65.108 65.108 66.037 -0.929 RESID 25 (I): CB 38.963 38.963 38.082 0.881 RESID 25 (I): H 7.800 7.800 8.531 -0.731 RESID 26 (L): N 119.307 119.307 120.483 -1.176 RESID 26 (L): HA 4.176 4.176 4.202 -0.026 RESID 26 (L): C 179.863 179.863 179.809 0.054 RESID 26 (L): CA 57.946 57.946 58.334 -0.388 RESID 26 (L): CB 41.140 41.140 41.359 -0.219 RESID 26 (L): H 8.509 8.509 8.601 -0.092 RESID 27 (T): N 117.830 117.830 116.186 1.644 RESID 27 (T): HA 4.524 4.524 4.287 0.237 RESID 27 (T): C 179.027 179.027 176.277 2.750 RESID 27 (T): CA 66.000 66.000 66.580 -0.580 RESID 27 (T): CB 68.600 68.600 68.506 0.094 RESID 27 (T): H 8.796 8.796 8.448 0.348 RESID 28 (A): N 126.313 126.313 122.676 3.637 RESID 28 (A): HA 4.205 4.205 4.158 0.047 RESID 28 (A): C 179.360 179.360 179.539 -0.179 RESID 28 (A): CA 55.000 55.000 54.394 0.606 RESID 28 (A): CB 17.650 17.650 18.249 -0.599 RESID 28 (A): H 7.832 7.832 7.967 -0.135 RESID 29 (Q): N 115.527 115.527 116.661 -1.134 RESID 29 (Q): HA 4.127 4.127 4.167 -0.040 RESID 29 (Q): C 176.547 176.547 176.603 -0.056 RESID 29 (Q): CA 56.563 56.563 56.573 -0.010 RESID 29 (Q): CB 29.410 29.410 29.581 -0.171 RESID 29 (Q): H 7.353 7.353 8.368 -1.015 RESID 30 (G): N 105.961 105.961 106.618 -0.657 RESID 30 (G): C 174.785 174.785 173.089 1.696 RESID 30 (G): CA 44.500 44.500 44.517 -0.017 RESID 30 (G): H 7.923 7.923 7.762 0.161 RESID 31 (H): N 119.471 119.471 117.559 1.912 RESID 31 (H): HA 4.835 4.835 4.885 -0.050 RESID 31 (H): C 174.665 174.665 174.001 0.664 RESID 31 (H): CA 55.842 55.842 54.306 1.536 RESID 31 (H): CB 32.000 32.000 32.093 -0.093 RESID 31 (H): H 7.558 7.558 8.131 -0.573 RESID 32 (K): N 121.854 121.854 123.656 -1.802 RESID 32 (K): HA 4.723 4.723 4.425 0.298 RESID 32 (K): C 174.466 174.466 174.942 -0.476 RESID 32 (K): CA 54.865 54.865 54.905 -0.040 RESID 32 (K): CB 32.960 32.960 31.267 1.693 RESID 32 (K): H 8.665 8.665 8.820 -0.155 RESID 33 (A): N 130.188 130.188 128.930 1.258 RESID 33 (A): HA 5.818 5.818 5.467 0.351 RESID 33 (A): C 175.567 175.567 176.817 -1.250 RESID 33 (A): CA 49.976 49.976 50.818 -0.842 RESID 33 (A): CB 22.297 22.297 20.983 1.314 RESID 33 (A): H 8.837 8.837 7.899 0.938 RESID 34 (T): N 117.164 117.164 117.896 -0.732 RESID 34 (T): HA 4.359 4.359 4.689 -0.330 RESID 34 (T): C 171.315 171.315 173.381 -2.066 RESID 34 (T): CA 61.840 61.840 61.601 0.239 RESID 34 (T): CB 71.800 71.800 72.507 -0.707 RESID 34 (T): H 7.826 7.826 8.863 -1.037 RESID 35 (V): N 126.650 126.650 125.218 1.432 RESID 35 (V): HA 4.183 4.183 4.364 -0.181 RESID 35 (V): C 174.675 174.675 175.308 -0.633 RESID 35 (V): CA 61.928 61.928 62.523 -0.595 RESID 35 (V): CB 32.650 32.650 32.174 0.476 RESID 35 (V): H 8.496 8.496 8.756 -0.260 RESID 36 (F): N 127.630 127.630 127.673 -0.043 RESID 36 (F): HA 4.551 4.551 4.746 -0.195 RESID 36 (F): C 174.347 174.347 174.684 -0.337 RESID 36 (F): CA 57.482 57.482 56.673 0.809 RESID 36 (F): CB 40.165 40.165 41.005 -0.841 RESID 36 (F): H 9.164 9.164 9.198 -0.034 RESID 37 (E): N 123.516 123.516 124.729 -1.213 RESID 37 (E): HA 4.470 4.470 4.537 -0.067 RESID 37 (E): C 175.954 175.954 175.899 0.055 RESID 37 (E): CA 55.719 55.719 56.324 -0.605 RESID 37 (E): CB 31.460 31.460 30.993 0.467 RESID 37 (E): H 8.455 8.455 8.648 -0.193 RESID 38 (D): N 120.395 120.395 119.784 0.611 RESID 38 (D): HA 4.833 4.833 4.527 0.306 RESID 38 (D): C 173.920 173.920 174.609 -0.689 RESID 38 (D): CA 54.477 54.477 54.492 -0.015 RESID 38 (D): CB 40.604 40.604 39.651 0.953 RESID 38 (D): H 9.602 9.602 8.658 0.944 RESID 39 (P): HA 4.680 4.680 4.494 0.186 RESID 39 (P): C 176.274 176.274 175.909 0.365 RESID 39 (P): CA 62.984 62.984 64.119 -1.135 RESID 39 (P): CB 34.400 34.400 32.530 1.870 RESID 40 (E): N 119.026 119.026 122.836 -3.810 RESID 40 (E): HA 4.728 4.728 4.503 0.225 RESID 40 (E): C 177.827 177.827 177.159 0.668 RESID 40 (E): CA 53.970 53.970 55.105 -1.135 RESID 40 (E): CB 33.400 33.400 31.346 2.054 RESID 40 (E): H 9.178 9.178 8.795 0.383 RESID 41 (L): N 123.708 123.708 125.562 -1.854 RESID 41 (L): HA 3.894 3.894 4.136 -0.242 RESID 41 (L): C 178.730 178.730 178.169 0.561 RESID 41 (L): CA 58.407 58.407 57.685 0.722 RESID 41 (L): CB 41.653 41.653 41.838 -0.185 RESID 41 (L): H 9.160 9.160 8.849 0.311 RESID 42 (S): N 110.500 110.500 114.407 -3.907 RESID 42 (S): HA 4.010 4.010 4.282 -0.272 RESID 42 (S): C 176.300 176.300 175.007 1.293 RESID 42 (S): CA 61.600 61.600 60.755 0.845 RESID 42 (S): CB 62.140 62.140 62.830 -0.690 RESID 42 (S): H 8.415 8.415 8.575 -0.160 RESID 43 (D): N 119.770 119.770 120.818 -1.048 RESID 43 (D): HA 4.457 4.457 4.768 -0.311 RESID 43 (D): C 176.150 176.150 176.321 -0.171 RESID 43 (D): CA 56.750 56.750 55.274 1.476 RESID 43 (D): CB 42.700 42.700 41.296 1.404 RESID 43 (D): H 7.690 7.690 7.806 -0.116 RESID 44 (W): N 118.500 118.500 121.171 -2.671 RESID 44 (W): HA 4.210 4.210 4.360 -0.150 RESID 44 (W): C 177.150 177.150 177.599 -0.449 RESID 44 (W): CA 59.387 59.387 59.080 0.307 RESID 44 (W): CB 30.310 30.310 30.326 -0.016 RESID 44 (W): H 7.464 7.464 7.506 -0.042 RESID 45 (L): N 114.100 114.100 120.617 -6.517 RESID 45 (L): HA 4.175 4.175 4.061 0.114 RESID 45 (L): C 176.300 176.300 175.819 0.481 RESID 45 (L): CA 59.560 59.560 60.149 -0.589 RESID 45 (L): CB 39.220 39.220 39.288 -0.069 RESID 45 (L): H 7.550 7.550 8.411 -0.861 RESID 46 (P): HA 4.380 4.380 4.079 0.301 RESID 46 (P): C 176.799 176.799 177.572 -0.773 RESID 46 (P): CA 65.287 65.287 65.443 -0.156 RESID 46 (P): CB 31.600 31.600 31.077 0.523 RESID 47 (Y): N 113.790 113.790 115.021 -1.231 RESID 47 (Y): HA 4.120 4.120 4.659 -0.539 RESID 47 (Y): C 175.730 175.730 178.048 -2.318 RESID 47 (Y): CA 59.200 59.200 57.335 1.865 RESID 47 (Y): CB 38.016 38.016 37.585 0.431 RESID 47 (Y): H 8.291 8.291 8.188 0.103 RESID 48 (Q): N 116.524 116.524 120.334 -3.810 RESID 48 (Q): HA 3.885 3.885 4.015 -0.130 RESID 48 (Q): C 174.381 174.381 176.046 -1.665 RESID 48 (Q): CA 59.826 59.826 59.527 0.299 RESID 48 (Q): CB 31.000 31.000 28.781 2.219 RESID 48 (Q): H 7.300 7.300 7.446 -0.146 RESID 49 (D): N 114.657 114.657 113.280 1.377 RESID 49 (D): HA 4.687 4.687 4.763 -0.076 RESID 49 (D): C 176.307 176.307 175.089 1.218 RESID 49 (D): CA 51.735 51.735 53.725 -1.990 RESID 49 (D): CB 40.200 40.200 41.184 -0.984 RESID 49 (D): H 7.854 7.854 8.313 -0.459 RESID 50 (K): N 123.514 123.514 118.460 5.054 RESID 50 (K): HA 4.590 4.590 4.540 0.050 RESID 50 (K): C 172.964 172.964 175.198 -2.234 RESID 50 (K): CA 54.693 54.693 55.032 -0.339 RESID 50 (K): CB 33.500 33.500 36.037 -2.537 RESID 50 (K): H 7.833 7.833 7.531 0.302 RESID 51 (Y): N 118.375 118.375 115.917 2.458 RESID 51 (Y): HA 6.055 6.055 5.827 0.228 RESID 51 (Y): C 175.875 175.875 176.115 -0.240 RESID 51 (Y): CA 56.421 56.421 55.659 0.762 RESID 51 (Y): CB 42.477 42.477 40.938 1.539 RESID 51 (Y): H 7.745 7.745 7.934 -0.189 RESID 52 (V): N 112.527 112.527 115.175 -2.648 RESID 52 (V): HA 5.500 5.500 4.862 0.638 RESID 52 (V): C 173.910 173.910 174.120 -0.210 RESID 52 (V): CA 58.696 58.696 60.919 -2.223 RESID 52 (V): CB 36.492 36.492 35.284 1.208 RESID 52 (V): H 8.673 8.673 8.491 0.182 RESID 53 (L): N 124.294 124.294 123.885 0.409 RESID 53 (L): HA 4.900 4.900 5.337 -0.437 RESID 53 (L): C 175.070 175.070 174.645 0.425 RESID 53 (L): CA 52.566 52.566 53.464 -0.898 RESID 53 (L): CB 45.230 45.230 46.416 -1.186 RESID 53 (L): H 9.137 9.137 9.196 -0.059 RESID 54 (V): N 127.850 127.850 127.161 0.689 RESID 54 (V): HA 4.510 4.510 4.659 -0.149 RESID 54 (V): C 174.030 174.030 174.168 -0.138 RESID 54 (V): CA 61.825 61.825 61.432 0.393 RESID 54 (V): CB 32.691 32.691 33.693 -1.002 RESID 54 (V): H 8.619 8.619 8.943 -0.324 RESID 55 (V): N 127.181 127.181 128.365 -1.184 RESID 55 (V): HA 5.085 5.085 4.831 0.254 RESID 55 (V): C 174.942 174.942 174.541 0.401 RESID 55 (V): CA 60.069 60.069 60.365 -0.296 RESID 55 (V): CB 33.222 33.222 32.394 0.828 RESID 55 (V): H 8.578 8.578 8.728 -0.150 RESID 56 (T): N 117.420 117.420 123.118 -5.698 RESID 56 (T): HA 5.590 5.590 4.891 0.699 RESID 56 (T): C 172.640 172.640 172.656 -0.016 RESID 56 (T): CA 59.359 59.359 61.167 -1.808 RESID 56 (T): CB 70.715 70.715 70.144 0.571 RESID 56 (T): H 8.710 8.710 8.959 -0.249 RESID 57 (S): HA 5.250 5.250 5.087 0.163 RESID 57 (S): CA 57.730 57.730 57.081 0.649 RESID 57 (S): CB 64.500 64.500 64.106 0.394 RESID 57 (S): H 8.075 8.075 8.000 0.075 RESID 58 (T): H 7.900 7.900 8.625 -0.725 RESID 59 (T): HA 4.900 4.900 3.940 0.960 RESID 59 (T): CA 61.200 61.200 66.146 -4.946 RESID 59 (T): CB 73.400 73.400 69.008 4.392 RESID 59 (T): H 9.230 9.230 7.483 1.747 RESID 60 (G): CA 46.500 46.500 45.433 1.067 RESID 61 (Q): HA 4.406 4.406 4.118 0.288 RESID 61 (Q): C 175.950 175.950 176.175 -0.225 RESID 61 (Q): CA 55.350 55.350 55.857 -0.507 RESID 61 (Q): CB 29.160 29.160 29.090 0.070 RESID 62 (G): N 108.420 108.420 107.766 0.654 RESID 62 (G): C 173.134 173.134 173.178 -0.044 RESID 62 (G): CA 45.784 45.784 44.812 0.973 RESID 62 (G): H 8.073 8.073 7.813 0.260 RESID 63 (D): N 118.400 118.400 118.567 -0.167 RESID 63 (D): HA 4.780 4.780 4.763 0.017 RESID 63 (D): CA 53.296 53.296 52.253 1.043 RESID 63 (D): CB 42.740 42.740 43.708 -0.968 RESID 63 (D): H 7.248 7.248 8.436 -1.188 RESID 64 (L): HA 4.400 4.400 4.507 -0.107 RESID 64 (L): CA 53.150 53.150 51.817 1.333 RESID 64 (L): CB 41.687 41.687 42.620 -0.933 RESID 64 (L): H 8.445 8.445 8.180 0.265 RESID 65 (P): HA 4.293 4.293 4.483 -0.190 RESID 65 (P): CA 62.344 62.344 62.246 0.098 RESID 65 (P): CB 32.480 32.480 32.821 -0.341 RESID 66 (D): N 121.200 121.200 120.785 0.415 RESID 66 (D): HA 4.260 4.260 4.334 -0.074 RESID 66 (D): CA 57.630 57.630 56.376 1.254 RESID 66 (D): CB 40.800 40.800 40.588 0.212 RESID 66 (D): H 8.605 8.605 8.778 -0.173 RESID 67 (S): HA 4.292 4.292 4.271 0.021 RESID 67 (S): C 175.650 175.650 175.062 0.588 RESID 67 (S): CA 60.500 60.500 60.456 0.044 RESID 67 (S): CB 63.530 63.530 63.514 0.016 RESID 68 (I): N 120.550 120.550 120.474 0.076 RESID 68 (I): HA 5.110 5.110 4.441 0.669 RESID 68 (I): C 174.713 174.713 176.413 -1.700 RESID 68 (I): CA 60.400 60.400 61.061 -0.661 RESID 68 (I): CB 43.240 43.240 39.445 3.795 RESID 68 (I): H 7.870 7.870 7.654 0.216 RESID 69 (V): N 125.740 125.740 123.657 2.083 RESID 69 (V): HA 3.745 3.745 3.727 0.018 RESID 69 (V): C 174.500 174.500 174.767 -0.267 RESID 69 (V): CA 68.550 68.550 69.608 -1.058 RESID 69 (V): CB 30.130 30.130 29.132 0.998 RESID 69 (V): H 7.428 7.428 8.287 -0.859 RESID 70 (P): HA 4.292 4.292 4.289 0.003 RESID 70 (P): C 180.820 180.820 178.941 1.879 RESID 70 (P): CA 66.470 66.470 66.077 0.393 RESID 70 (P): CB 30.657 30.657 31.187 -0.530 RESID 71 (L): N 119.467 119.467 120.647 -1.180 RESID 71 (L): HA 3.845 3.845 3.950 -0.105 RESID 71 (L): C 176.489 176.489 178.374 -1.885 RESID 71 (L): CA 58.207 58.207 58.025 0.182 RESID 71 (L): CB 41.486 41.486 41.578 -0.092 RESID 71 (L): H 7.918 7.918 7.660 0.258 RESID 72 (F): N 119.361 119.361 119.323 0.038 RESID 72 (F): HA 3.145 3.145 3.367 -0.222 RESID 72 (F): C 175.968 175.968 177.116 -1.148 RESID 72 (F): CA 61.821 61.821 61.727 0.094 RESID 72 (F): CB 39.547 39.547 38.671 0.876 RESID 72 (F): H 7.903 7.903 8.650 -0.747 RESID 73 (Q): N 116.100 116.100 116.981 -0.881 RESID 73 (Q): HA 3.527 3.527 3.787 -0.260 RESID 73 (Q): C 177.871 177.871 178.708 -0.837 RESID 73 (Q): CA 58.140 58.140 58.851 -0.711 RESID 73 (Q): CB 28.147 28.147 28.084 0.063 RESID 73 (Q): H 9.042 9.042 8.652 0.390 RESID 74 (G): N 107.110 107.110 108.219 -1.109 RESID 74 (G): C 175.894 175.894 176.401 -0.507 RESID 74 (G): CA 47.280 47.280 46.782 0.498 RESID 74 (G): H 8.045 8.045 8.037 0.008 RESID 75 (I): N 123.629 123.629 122.786 0.843 RESID 75 (I): HA 3.050 3.050 3.338 -0.288 RESID 75 (I): C 178.622 178.622 177.055 1.567 RESID 75 (I): CA 65.257 65.257 64.791 0.466 RESID 75 (I): CB 37.968 37.968 37.419 0.549 RESID 75 (I): H 8.174 8.174 8.072 0.102 RESID 76 (K): N 119.363 119.363 118.182 1.181 RESID 76 (K): HA 3.305 3.305 3.766 -0.461 RESID 76 (K): C 177.909 177.909 178.207 -0.298 RESID 76 (K): CA 59.705 59.705 59.190 0.516 RESID 76 (K): CB 32.350 32.350 31.932 0.418 RESID 76 (K): H 7.600 7.600 7.465 0.135 RESID 77 (D): N 115.190 115.190 117.581 -2.391 RESID 77 (D): HA 4.482 4.482 4.596 -0.114 RESID 77 (D): C 178.825 178.825 177.906 0.919 RESID 77 (D): CA 56.280 56.280 55.854 0.426 RESID 77 (D): CB 41.190 41.190 41.845 -0.655 RESID 77 (D): H 8.482 8.482 8.206 0.276 RESID 78 (S): N 112.576 112.576 115.824 -3.248 RESID 78 (S): HA 4.728 4.728 4.418 0.309 RESID 78 (S): C 174.556 174.556 174.784 -0.228 RESID 78 (S): CA 60.045 60.045 60.200 -0.155 RESID 78 (S): CB 64.643 64.643 64.084 0.559 RESID 78 (S): H 8.273 8.273 7.943 0.330 RESID 79 (L): N 120.833 120.833 120.730 0.103 RESID 79 (L): HA 4.815 4.815 4.436 0.379 RESID 79 (L): C 176.251 176.251 179.133 -2.882 RESID 79 (L): CA 53.960 53.960 56.504 -2.544 RESID 79 (L): CB 39.196 39.196 42.144 -2.948 RESID 79 (L): H 7.025 7.025 7.553 -0.528 RESID 80 (G): N 108.861 108.861 107.001 1.860 RESID 80 (G): C 173.623 173.623 173.589 0.034 RESID 80 (G): CA 46.229 46.229 46.593 -0.364 RESID 80 (G): H 7.499 7.499 8.352 -0.853 RESID 81 (F): N 121.441 121.441 120.605 0.836 RESID 81 (F): HA 5.060 5.060 4.827 0.233 RESID 81 (F): C 174.411 174.411 172.601 1.810 RESID 81 (F): CA 57.211 57.211 57.224 -0.013 RESID 81 (F): CB 40.620 40.620 41.446 -0.826 RESID 81 (F): H 8.018 8.018 7.478 0.540 RESID 82 (Q): N 126.480 126.480 123.892 2.588 RESID 82 (Q): HA 4.890 4.890 4.599 0.291 RESID 82 (Q): C 172.700 172.700 173.212 -0.512 RESID 82 (Q): CA 54.177 54.177 51.892 2.285 RESID 82 (Q): CB 32.600 32.600 30.780 1.820 RESID 82 (Q): H 9.588 9.588 7.471 2.117 RESID 83 (P): HA 4.373 4.373 4.274 0.099 RESID 83 (P): C 178.163 178.163 176.634 1.529 RESID 83 (P): CA 63.691 63.691 64.193 -0.502 RESID 83 (P): CB 31.865 31.865 32.578 -0.713 RESID 84 (N): N 116.900 116.900 114.337 2.563 RESID 84 (N): HA 4.769 4.769 4.910 -0.141 RESID 84 (N): C 173.332 173.332 173.804 -0.472 RESID 84 (N): CA 52.560 52.560 52.565 -0.004 RESID 84 (N): CB 39.260 39.260 40.620 -1.360 RESID 84 (N): H 8.578 8.578 8.245 0.333 RESID 85 (L): N 124.380 124.380 123.120 1.260 RESID 85 (L): HA 4.046 4.046 4.470 -0.424 RESID 85 (L): C 175.880 175.880 175.600 0.280 RESID 85 (L): CA 55.842 55.842 54.754 1.089 RESID 85 (L): CB 42.300 42.300 43.381 -1.081 RESID 85 (L): H 7.240 7.240 7.672 -0.432 RESID 86 (R): N 128.715 128.715 124.239 4.476 RESID 86 (R): HA 5.794 5.794 5.050 0.744 RESID 86 (R): C 175.554 175.554 174.495 1.059 RESID 86 (R): CA 54.442 54.442 54.317 0.125 RESID 86 (R): CB 32.873 32.873 34.348 -1.475 RESID 86 (R): H 7.732 7.732 8.233 -0.501 RESID 87 (Y): N 117.420 117.420 119.262 -1.842 RESID 87 (Y): HA 6.765 6.765 5.569 1.196 RESID 87 (Y): C 172.931 172.931 173.186 -0.255 RESID 87 (Y): CA 55.261 55.261 56.621 -1.360 RESID 87 (Y): CB 44.938 44.938 41.838 3.100 RESID 87 (Y): H 8.783 8.783 8.229 0.554 RESID 88 (G): N 107.765 107.765 106.314 1.451 RESID 88 (G): C 172.621 172.621 171.074 1.547 RESID 88 (G): CA 43.861 43.861 42.585 1.276 RESID 88 (G): H 8.905 8.905 8.811 0.094 RESID 89 (V): N 118.180 118.180 118.054 0.126 RESID 89 (V): HA 5.001 5.001 4.910 0.091 RESID 89 (V): C 172.939 172.939 172.967 -0.028 RESID 89 (V): CA 60.999 60.999 60.001 0.998 RESID 89 (V): CB 36.398 36.398 35.017 1.381 RESID 89 (V): H 7.499 7.499 8.018 -0.519 RESID 90 (I): N 125.000 125.000 126.299 -1.299 RESID 90 (I): HA 4.127 4.127 4.106 0.021 RESID 90 (I): C 173.099 173.099 173.617 -0.518 RESID 90 (I): CA 60.488 60.488 59.821 0.667 RESID 90 (I): CB 40.398 40.398 40.228 0.170 RESID 90 (I): H 8.810 8.810 8.844 -0.034 RESID 91 (A): N 129.036 129.036 129.770 -0.734 RESID 91 (A): HA 5.326 5.326 5.393 -0.067 RESID 91 (A): C 174.000 174.000 175.810 -1.810 RESID 91 (A): CA 49.000 49.000 49.755 -0.755 RESID 91 (A): CB 22.100 22.100 20.987 1.113 RESID 91 (A): H 9.253 9.253 8.842 0.411 RESID 92 (L): HA 4.931 4.931 5.093 -0.162 RESID 92 (L): C 177.366 177.366 176.540 0.826 RESID 92 (L): CA 54.917 54.917 54.087 0.830 RESID 92 (L): CB 43.400 43.400 46.230 -2.830 RESID 93 (G): N 110.663 110.663 107.833 2.830 RESID 93 (G): C 172.029 172.029 171.902 0.127 RESID 93 (G): CA 45.730 45.730 45.970 -0.240 RESID 93 (G): H 8.687 8.687 8.792 -0.105 RESID 94 (D): N 119.304 119.304 121.657 -2.353 RESID 94 (D): HA 5.260 5.260 5.486 -0.226 RESID 94 (D): C 176.978 176.978 176.849 0.129 RESID 94 (D): CA 53.607 53.607 52.129 1.478 RESID 94 (D): CB 43.000 43.000 42.872 0.128 RESID 94 (D): H 8.129 8.129 8.614 -0.485 RESID 95 (S): N 123.897 123.897 122.747 1.150 RESID 95 (S): HA 3.895 3.895 4.299 -0.404 RESID 95 (S): C 175.243 175.243 175.565 -0.322 RESID 95 (S): CA 60.183 60.183 59.614 0.569 RESID 95 (S): CB 61.700 61.700 62.735 -1.035 RESID 95 (S): H 8.878 8.878 9.588 -0.710 RESID 96 (S): N 119.248 119.248 117.134 2.114 RESID 96 (S): HA 4.209 4.209 4.213 -0.004 RESID 96 (S): C 173.900 173.900 175.307 -1.407 RESID 96 (S): CA 60.197 60.197 59.789 0.408 RESID 96 (S): CB 63.000 63.000 63.313 -0.313 RESID 96 (S): H 9.124 9.124 8.264 0.860 RESID 97 (Y): N 120.889 120.889 120.795 0.094 RESID 97 (Y): HA 4.888 4.888 4.481 0.407 RESID 97 (Y): C 175.972 175.972 177.622 -1.650 RESID 97 (Y): CA 55.750 55.750 58.505 -2.755 RESID 97 (Y): CB 39.820 39.820 38.763 1.057 RESID 97 (Y): H 7.664 7.664 7.807 -0.143 RESID 98 (V): N 116.952 116.952 122.325 -5.373 RESID 98 (V): HA 4.060 4.060 3.779 0.281 RESID 98 (V): C 175.969 175.969 176.032 -0.063 RESID 98 (V): CA 62.840 62.840 64.955 -2.115 RESID 98 (V): CB 32.600 32.600 31.733 0.867 RESID 98 (V): H 7.970 7.970 8.643 -0.673 RESID 99 (N): N 118.156 118.156 115.876 2.280 RESID 99 (N): HA 4.511 4.511 4.848 -0.337 RESID 99 (N): C 174.329 174.329 175.735 -1.406 RESID 99 (N): CA 53.031 53.031 51.704 1.327 RESID 99 (N): CB 37.238 37.238 38.321 -1.083 RESID 99 (N): H 8.296 8.296 7.851 0.445 RESID 100 (F): N 118.649 118.649 120.509 -1.860 RESID 100 (F): HA 4.415 4.415 3.994 0.421 RESID 100 (F): C 174.400 174.400 174.891 -0.491 RESID 100 (F): CA 58.190 58.190 61.121 -2.931 RESID 100 (F): CB 39.679 39.679 37.896 1.783 RESID 100 (F): H 7.855 7.855 8.180 -0.325 RESID 101 (C): HA 3.585 3.585 4.253 -0.668 RESID 101 (C): CA 62.740 62.740 57.387 5.353 RESID 101 (C): CB 26.000 26.000 27.148 -1.149 RESID 101 (C): H 9.240 9.240 7.740 1.500 RESID 102 (N): HA 4.220 4.220 4.325 -0.105 RESID 102 (N): CA 57.200 57.200 56.692 0.508 RESID 102 (N): CB 38.600 38.600 38.659 -0.059 RESID 102 (N): H 8.300 8.300 8.521 -0.221 RESID 103 (G): C 175.690 175.690 175.816 -0.126 RESID 103 (G): CA 47.350 47.350 47.205 0.145 RESID 104 (G): N 106.150 106.150 108.784 -2.634 RESID 104 (G): C 174.570 174.570 176.053 -1.483 RESID 104 (G): CA 47.350 47.350 45.888 1.462 RESID 104 (G): H 7.108 7.108 7.605 -0.497 RESID 105 (K): N 120.732 120.732 122.685 -1.953 RESID 105 (K): HA 3.937 3.937 3.995 -0.058 RESID 105 (K): C 179.706 179.706 178.915 0.791 RESID 105 (K): CA 60.308 60.308 59.833 0.475 RESID 105 (K): CB 31.797 31.797 32.130 -0.333 RESID 105 (K): H 7.708 7.708 7.448 0.260 RESID 106 (Q): N 119.087 119.087 118.012 1.075 RESID 106 (Q): HA 4.142 4.142 4.126 0.016 RESID 106 (Q): C 179.418 179.418 178.548 0.870 RESID 106 (Q): CA 58.875 58.875 58.835 0.040 RESID 106 (Q): CB 28.759 28.759 28.404 0.355 RESID 106 (Q): H 8.738 8.738 8.776 -0.038 RESID 107 (F): N 123.088 123.088 119.265 3.823 RESID 107 (F): HA 4.250 4.250 4.356 -0.106 RESID 107 (F): C 178.403 178.403 177.941 0.462 RESID 107 (F): CA 62.185 62.185 61.772 0.413 RESID 107 (F): CB 39.451 39.451 38.851 0.600 RESID 107 (F): H 7.922 7.922 7.619 0.303 RESID 108 (D): N 117.118 117.118 120.630 -3.512 RESID 108 (D): HA 4.374 4.374 4.529 -0.155 RESID 108 (D): C 176.973 176.973 178.106 -1.133 RESID 108 (D): CA 58.429 58.429 57.856 0.573 RESID 108 (D): CB 44.123 44.123 41.282 2.841 RESID 108 (D): H 8.305 8.305 8.340 -0.035 RESID 109 (A): N 118.590 118.590 122.835 -4.245 RESID 109 (A): HA 4.050 4.050 4.092 -0.042 RESID 109 (A): C 180.430 180.430 179.907 0.523 RESID 109 (A): CA 55.196 55.196 54.984 0.212 RESID 109 (A): CB 18.107 18.107 18.311 -0.204 RESID 109 (A): H 8.332 8.332 8.155 0.177 RESID 110 (L): N 120.402 120.402 120.131 0.271 RESID 110 (L): HA 4.085 4.085 4.022 0.063 RESID 110 (L): C 177.801 177.801 179.013 -1.212 RESID 110 (L): CA 57.640 57.640 57.565 0.075 RESID 110 (L): CB 41.756 41.756 40.996 0.760 RESID 110 (L): H 7.868 7.868 7.632 0.236 RESID 111 (L): N 116.945 116.945 117.362 -0.417 RESID 111 (L): HA 3.718 3.718 4.107 -0.389 RESID 111 (L): C 179.838 179.838 179.838 0.000 RESID 111 (L): CA 57.965 57.965 57.395 0.570 RESID 111 (L): CB 38.860 38.860 41.488 -2.628 RESID 111 (L): H 7.704 7.704 7.433 0.271 RESID 112 (Q): N 118.484 118.484 116.400 2.084 RESID 112 (Q): HA 4.141 4.141 4.145 -0.004 RESID 112 (Q): C 181.218 181.218 178.037 3.181 RESID 112 (Q): CA 58.966 58.966 57.443 1.523 RESID 112 (Q): CB 29.260 29.260 28.168 1.093 RESID 112 (Q): H 8.441 8.441 7.813 0.628 RESID 113 (E): N 122.905 122.905 117.687 5.218 RESID 113 (E): HA 4.181 4.181 4.147 0.034 RESID 113 (E): C 178.001 178.001 177.252 0.749 RESID 113 (E): CA 58.985 58.985 57.986 0.999 RESID 113 (E): CB 29.270 29.270 29.547 -0.277 RESID 113 (E): H 8.305 8.305 7.910 0.395 RESID 114 (Q): N 117.332 117.332 118.525 -1.193 RESID 114 (Q): HA 4.595 4.595 4.339 0.256 RESID 114 (Q): C 174.538 174.538 176.728 -2.190 RESID 114 (Q): CA 56.417 56.417 57.119 -0.702 RESID 114 (Q): CB 25.830 25.830 30.571 -4.741 RESID 114 (Q): H 7.520 7.520 7.523 -0.003 RESID 115 (S): N 109.100 109.100 110.261 -1.161 RESID 115 (S): HA 4.200 4.200 4.482 -0.282 RESID 115 (S): C 172.302 172.302 173.172 -0.870 RESID 115 (S): CA 60.400 60.400 58.460 1.940 RESID 115 (S): CB 61.325 61.325 65.223 -3.898 RESID 115 (S): H 7.950 7.950 7.971 -0.021 RESID 116 (A): N 121.059 121.059 124.643 -3.584 RESID 116 (A): HA 4.794 4.794 4.325 0.469 RESID 116 (A): C 176.774 176.774 176.220 0.554 RESID 116 (A): CA 51.690 51.690 51.959 -0.269 RESID 116 (A): CB 21.365 21.365 20.509 0.856 RESID 116 (A): H 7.813 7.813 7.893 -0.080 RESID 117 (Q): N 118.000 118.000 118.236 -0.236 RESID 117 (Q): HA 4.618 4.618 4.685 -0.067 RESID 117 (Q): C 173.769 173.769 175.765 -1.996 RESID 117 (Q): CA 54.556 54.556 54.685 -0.129 RESID 117 (Q): CB 30.735 30.735 30.837 -0.102 RESID 117 (Q): H 8.591 8.591 8.605 -0.014 RESID 118 (R): N 127.947 127.947 119.771 8.176 RESID 118 (R): HA 3.308 3.308 5.246 -1.938 RESID 118 (R): C 176.758 176.758 175.680 1.078 RESID 118 (R): CA 56.186 56.186 54.635 1.551 RESID 118 (R): CB 30.310 30.310 33.439 -3.129 RESID 118 (R): H 8.659 8.659 8.550 0.109 RESID 119 (V): N 131.939 131.939 120.841 11.098 RESID 119 (V): HA 4.113 4.113 4.346 -0.233 RESID 119 (V): C 176.775 176.775 176.101 0.674 RESID 119 (V): CA 62.174 62.174 60.800 1.374 RESID 119 (V): CB 32.394 32.394 34.354 -1.960 RESID 119 (V): H 9.520 9.520 8.737 0.783 RESID 120 (G): N 116.074 116.074 116.129 -0.055 RESID 120 (G): C 172.757 172.757 173.320 -0.563 RESID 120 (G): CA 43.898 43.898 45.621 -1.724 RESID 120 (G): H 8.755 8.755 8.569 0.186 RESID 121 (E): N 118.754 118.754 119.951 -1.197 RESID 121 (E): HA 4.666 4.666 4.614 0.052 RESID 121 (E): C 177.419 177.419 176.264 1.155 RESID 121 (E): CA 54.491 54.491 54.454 0.037 RESID 121 (E): CB 31.498 31.498 31.810 -0.312 RESID 121 (E): H 8.594 8.594 8.516 0.078 RESID 122 (M): N 122.642 122.642 121.359 1.283 RESID 122 (M): HA 4.415 4.415 4.810 -0.395 RESID 122 (M): C 175.351 175.351 175.292 0.059 RESID 122 (M): CA 57.024 57.024 55.072 1.952 RESID 122 (M): CB 34.210 34.210 33.103 1.107 RESID 122 (M): H 8.892 8.892 8.613 0.279 RESID 123 (L): N 129.535 129.535 123.048 6.487 RESID 123 (L): HA 4.350 4.350 4.384 -0.034 RESID 123 (L): C 173.124 173.124 174.226 -1.102 RESID 123 (L): CA 53.739 53.739 53.560 0.179 RESID 123 (L): CB 41.078 41.078 42.728 -1.651 RESID 123 (L): H 7.868 7.868 7.581 0.287 RESID 124 (L): N 127.120 127.120 125.982 1.138 RESID 124 (L): HA 5.055 5.055 4.701 0.354 RESID 124 (L): C 176.379 176.379 176.092 0.287 RESID 124 (L): CA 53.550 53.550 53.103 0.447 RESID 124 (L): CB 41.378 41.378 42.767 -1.389 RESID 124 (L): H 8.346 8.346 8.168 0.178 RESID 125 (I): N 124.337 124.337 124.861 -0.524 RESID 125 (I): HA 4.180 4.180 4.279 -0.099 RESID 125 (I): C 174.303 174.303 174.712 -0.409 RESID 125 (I): CA 61.100 61.100 60.713 0.387 RESID 125 (I): CB 39.943 39.943 40.948 -1.005 RESID 125 (I): H 8.974 8.974 8.557 0.417 RESID 126 (D): N 127.113 127.113 128.256 -1.143 RESID 126 (D): HA 5.115 5.115 5.480 -0.365 RESID 126 (D): C 176.766 176.766 176.567 0.199 RESID 126 (D): CA 51.847 51.847 52.355 -0.508 RESID 126 (D): CB 41.100 41.100 41.871 -0.771 RESID 126 (D): H 9.397 9.397 8.917 0.480 RESID 127 (A): N 131.178 131.178 131.597 -0.419 RESID 127 (A): HA 4.316 4.316 4.533 -0.217 RESID 127 (A): C 178.530 178.530 178.873 -0.343 RESID 127 (A): CA 53.847 53.847 54.043 -0.196 RESID 127 (A): CB 18.792 18.792 19.046 -0.254 RESID 127 (A): H 9.696 9.696 9.208 0.488 RESID 128 (S): N 112.064 112.064 112.907 -0.843 RESID 128 (S): HA 4.224 4.224 4.204 0.020 RESID 128 (S): C 175.000 175.000 175.464 -0.464 RESID 128 (S): CA 61.246 61.246 60.505 0.741 RESID 128 (S): CB 63.310 63.310 63.423 -0.113 RESID 128 (S): H 8.373 8.373 8.348 0.025 RESID 129 (E): N 119.468 119.468 118.551 0.917 RESID 129 (E): HA 4.400 4.400 4.434 -0.034 RESID 129 (E): C 175.947 175.947 175.949 -0.002 RESID 129 (E): CA 56.415 56.415 56.876 -0.460 RESID 129 (E): CB 31.730 31.730 32.065 -0.335 RESID 129 (E): H 7.267 7.267 7.557 -0.290 RESID 130 (N): N 115.968 115.968 118.417 -2.449 RESID 130 (N): HA 5.166 5.166 5.129 0.037 RESID 130 (N): C 172.000 172.000 174.050 -2.050 RESID 130 (N): CA 50.223 50.223 50.733 -0.510 RESID 130 (N): CB 39.666 39.666 39.816 -0.150 RESID 130 (N): H 8.072 8.072 8.262 -0.190 RESID 131 (P): HA 4.550 4.550 4.585 -0.035 RESID 131 (P): C 176.400 176.400 176.380 0.020 RESID 131 (P): CA 63.500 63.500 63.629 -0.129 RESID 131 (P): CB 32.300 32.300 31.904 0.396 RESID 132 (E): N 119.000 119.000 118.565 0.435 RESID 132 (E): HA 5.020 5.020 4.847 0.173 RESID 132 (E): C 174.200 174.200 175.231 -1.031 RESID 132 (E): CA 53.000 53.000 52.999 0.001 RESID 132 (E): CB 29.700 29.700 29.312 0.388 RESID 132 (E): H 7.690 7.690 8.118 -0.428 RESID 133 (P): HA 4.000 4.000 4.221 -0.221 RESID 133 (P): C 177.391 177.391 178.117 -0.726 RESID 133 (P): CA 65.469 65.469 65.272 0.197 RESID 133 (P): CB 32.145 32.145 31.996 0.149 RESID 134 (E): N 122.846 122.846 118.452 4.394 RESID 134 (E): HA 5.220 5.220 4.299 0.921 RESID 134 (E): C 178.385 178.385 178.733 -0.348 RESID 134 (E): CA 57.592 57.592 59.425 -1.833 RESID 134 (E): CB 26.590 26.590 28.191 -1.601 RESID 134 (E): H 10.707 10.707 8.969 1.738 RESID 135 (T): N 113.016 113.016 109.989 3.027 RESID 135 (T): HA 4.182 4.182 4.253 -0.071 RESID 135 (T): C 176.460 176.460 175.834 0.626 RESID 135 (T): CA 64.752 64.752 64.708 0.044 RESID 135 (T): CB 69.248 69.248 68.985 0.263 RESID 135 (T): H 8.168 8.168 8.065 0.103 RESID 136 (E): N 118.978 118.978 121.534 -2.556 RESID 136 (E): HA 4.564 4.564 4.506 0.058 RESID 136 (E): C 178.370 178.370 178.560 -0.190 RESID 136 (E): CA 56.913 56.913 57.939 -1.026 RESID 136 (E): CB 32.100 32.100 30.980 1.119 RESID 136 (E): H 7.680 7.680 7.629 0.051 RESID 137 (S): N 116.501 116.501 115.941 0.560 RESID 137 (S): HA 4.033 4.033 4.267 -0.234 RESID 137 (S): C 175.670 175.670 176.696 -1.026 RESID 137 (S): CA 62.330 62.330 61.953 0.377 RESID 137 (S): CB 61.380 61.380 63.133 -1.753 RESID 137 (S): H 8.824 8.824 8.564 0.260 RESID 138 (N): N 123.517 123.517 121.307 2.210 RESID 138 (N): HA 4.591 4.591 4.759 -0.168 RESID 138 (N): C 175.700 175.700 175.473 0.227 RESID 138 (N): CA 57.486 57.486 56.846 0.640 RESID 138 (N): CB 34.253 34.253 35.953 -1.700 RESID 138 (N): H 8.564 8.564 8.180 0.384 RESID 139 (P): HA 4.455 4.455 4.423 0.032 RESID 139 (P): C 180.033 180.033 178.779 1.254 RESID 139 (P): CA 65.610 65.610 65.439 0.171 RESID 139 (P): CB 30.536 30.536 31.515 -0.979 RESID 140 (W): N 119.700 119.700 122.131 -2.431 RESID 140 (W): HA 4.333 4.333 4.433 -0.100 RESID 140 (W): C 179.195 179.195 178.089 1.106 RESID 140 (W): CA 62.180 62.180 62.035 0.145 RESID 140 (W): CB 30.751 30.751 29.404 1.347 RESID 140 (W): H 7.057 7.057 7.650 -0.593 RESID 141 (V): N 122.879 122.879 119.239 3.640 RESID 141 (V): HA 3.736 3.736 3.675 0.061 RESID 141 (V): C 177.416 177.416 178.394 -0.978 RESID 141 (V): CA 66.716 66.716 67.473 -0.757 RESID 141 (V): CB 31.432 31.432 31.547 -0.115 RESID 141 (V): H 9.629 9.629 8.808 0.821 RESID 142 (E): N 119.965 119.965 119.107 0.858 RESID 142 (E): HA 3.732 3.732 4.020 -0.288 RESID 142 (E): C 178.800 178.800 178.131 0.669 RESID 142 (E): CA 59.332 59.332 59.036 0.296 RESID 142 (E): CB 29.560 29.560 29.843 -0.283 RESID 142 (E): H 8.551 8.551 8.215 0.336 RESID 143 (H): N 115.364 115.364 118.494 -3.130 RESID 143 (H): HA 4.290 4.290 4.399 -0.109 RESID 143 (H): C 177.840 177.840 176.625 1.215 RESID 143 (H): CA 59.363 59.363 59.508 -0.145 RESID 143 (H): CB 29.362 29.362 30.064 -0.702 RESID 143 (H): H 7.380 7.380 7.797 -0.417 RESID 144 (W): N 126.680 126.680 122.347 4.333 RESID 144 (W): HA 3.334 3.334 3.970 -0.636 RESID 144 (W): C 178.200 178.200 178.341 -0.141 RESID 144 (W): CA 62.960 62.960 60.791 2.169 RESID 144 (W): CB 28.525 28.525 28.371 0.154 RESID 144 (W): H 9.215 9.215 8.602 0.613 RESID 145 (G): N 100.130 100.130 105.454 -5.324 RESID 145 (G): C 177.391 177.391 175.308 2.083 RESID 145 (G): CA 46.760 46.760 47.269 -0.509 RESID 145 (G): H 8.834 8.834 8.665 0.169 RESID 146 (T): N 110.831 110.831 114.318 -3.487 RESID 146 (T): HA 4.319 4.319 4.004 0.315 RESID 146 (T): C 175.574 175.574 175.624 -0.050 RESID 146 (T): CA 63.260 63.260 64.128 -0.868 RESID 146 (T): CB 69.660 69.660 68.270 1.389 RESID 146 (T): H 7.594 7.594 7.449 0.145 RESID 147 (L): N 120.678 120.678 119.402 1.276 RESID 147 (L): HA 4.058 4.058 4.102 -0.044 RESID 147 (L): C 177.176 177.176 176.336 0.840 RESID 147 (L): CA 54.314 54.314 55.485 -1.171 RESID 147 (L): CB 41.228 41.228 41.329 -0.101 RESID 147 (L): H 7.458 7.458 7.468 -0.010 RESID 148 (L): N 117.062 117.062 118.391 -1.329 RESID 148 (L): HA 3.718 3.718 4.034 -0.316 RESID 148 (L): C 175.570 175.570 176.475 -0.905 RESID 148 (L): CA 53.951 53.951 53.945 0.006 RESID 148 (L): CB 39.600 39.600 41.509 -1.909 RESID 148 (L): H 6.482 6.482 7.047 -0.565 N HA C CA CB H RESID 3 (E): 3.592 -0.063 -0.834 0.472 -0.620 0.221 RESID 4 (I): -4.487 0.322 0.432 -0.284 3.623 0.006 RESID 5 (G): 4.353 ----- -1.538 0.360 ----- 0.429 RESID 6 (I): 0.455 0.228 -0.439 -0.556 -1.552 -0.006 RESID 7 (F): 0.209 -0.722 -0.414 1.800 0.244 -0.415 RESID 8 (V): 2.812 -0.031 -0.389 1.165 0.206 0.577 RESID 9 (G): -3.424 ----- 0.611 0.050 ----- 0.224 RESID 12 (Y): ----- 0.173 0.051 0.159 -0.216 ----- RESID 13 (G): -2.262 ----- 0.801 0.560 ----- -0.400 RESID 17 (L): ----- -0.262 1.754 2.851 -1.592 ----- RESID 18 (V): -3.944 -0.445 0.284 1.144 0.629 -0.507 RESID 19 (A): -0.397 -0.251 -1.538 0.184 1.928 -0.505 RESID 20 (E): 0.798 0.015 1.521 0.367 -0.051 0.691 RESID 21 (E): 1.498 -0.059 0.538 0.043 0.240 0.701 RESID 22 (A): -1.514 -0.026 -0.571 -0.885 -0.531 -0.397 RESID 23 (E): -0.158 -0.579 -0.205 0.581 -0.696 -0.005 RESID 24 (A): 0.345 -0.081 1.269 0.409 -0.652 -0.136 RESID 25 (I): 0.829 -0.030 0.492 -0.929 0.881 -0.731 RESID 26 (L): -1.176 -0.026 0.054 -0.388 -0.219 -0.092 RESID 27 (T): 1.644 0.237 2.750 -0.580 0.094 0.348 RESID 28 (A): 3.637 0.047 -0.179 0.606 -0.599 -0.135 RESID 29 (Q): -1.134 -0.040 -0.056 -0.010 -0.171 -1.015 RESID 30 (G): -0.657 ----- 1.696 -0.017 ----- 0.161 RESID 31 (H): 1.912 -0.050 0.664 1.536 -0.093 -0.573 RESID 32 (K): -1.802 0.298 -0.476 -0.040 1.693 -0.155 RESID 33 (A): 1.258 0.351 -1.250 -0.842 1.314 0.938 RESID 34 (T): -0.732 -0.330 -2.066 0.239 -0.707 -1.037 RESID 35 (V): 1.432 -0.181 -0.633 -0.595 0.476 -0.260 RESID 36 (F): -0.043 -0.195 -0.337 0.809 -0.841 -0.034 RESID 37 (E): -1.213 -0.067 0.055 -0.605 0.467 -0.193 RESID 38 (D): 0.611 0.306 -0.689 -0.015 0.953 0.944 RESID 39 (P): ----- 0.186 0.365 -1.135 1.870 ----- RESID 40 (E): -3.810 0.225 0.668 -1.135 2.054 0.383 RESID 41 (L): -1.854 -0.242 0.561 0.722 -0.185 0.311 RESID 42 (S): -3.907 -0.272 1.293 0.845 -0.690 -0.160 RESID 43 (D): -1.048 -0.311 -0.171 1.476 1.404 -0.116 RESID 44 (W): -2.671 -0.150 -0.449 0.307 -0.016 -0.042 RESID 45 (L): -6.517 0.114 0.481 -0.589 -0.069 -0.861 RESID 46 (P): ----- 0.301 -0.773 -0.156 0.523 ----- RESID 47 (Y): -1.231 -0.539 -2.318 1.865 0.431 0.103 RESID 48 (Q): -3.810 -0.130 -1.665 0.299 2.219 -0.146 RESID 49 (D): 1.377 -0.076 1.218 -1.990 -0.984 -0.459 RESID 50 (K): 5.054 0.050 -2.234 -0.339 -2.537 0.302 RESID 51 (Y): 2.458 0.228 -0.240 0.762 1.539 -0.189 RESID 52 (V): -2.648 0.638 -0.210 -2.223 1.208 0.182 RESID 53 (L): 0.409 -0.437 0.425 -0.898 -1.186 -0.059 RESID 54 (V): 0.689 -0.149 -0.138 0.393 -1.002 -0.324 RESID 55 (V): -1.184 0.254 0.401 -0.296 0.828 -0.150 RESID 56 (T): -5.698 0.699 -0.016 -1.808 0.571 -0.249 RESID 57 (S): ----- 0.163 ----- 0.649 0.394 0.075 RESID 58 (T): ----- ----- ----- ----- ----- -0.725 RESID 59 (T): ----- 0.960 ----- -4.946 4.392 1.747 RESID 60 (G): ----- ----- ----- 1.067 ----- ----- RESID 61 (Q): ----- 0.288 -0.225 -0.507 0.070 ----- RESID 62 (G): 0.654 ----- -0.044 0.973 ----- 0.260 RESID 63 (D): -0.167 0.017 ----- 1.043 -0.968 -1.188 RESID 64 (L): ----- -0.107 ----- 1.333 -0.933 0.265 RESID 65 (P): ----- -0.190 ----- 0.098 -0.341 ----- RESID 66 (D): 0.415 -0.074 ----- 1.254 0.212 -0.173 RESID 67 (S): ----- 0.021 0.588 0.044 0.016 ----- RESID 68 (I): 0.076 0.669 -1.700 -0.661 3.795 0.216 RESID 69 (V): 2.083 0.018 -0.267 -1.058 0.998 -0.859 RESID 70 (P): ----- 0.003 1.879 0.393 -0.530 ----- RESID 71 (L): -1.180 -0.105 -1.885 0.182 -0.092 0.258 RESID 72 (F): 0.038 -0.222 -1.148 0.094 0.876 -0.747 RESID 73 (Q): -0.881 -0.260 -0.837 -0.711 0.063 0.390 RESID 74 (G): -1.109 ----- -0.507 0.498 ----- 0.008 RESID 75 (I): 0.843 -0.288 1.567 0.466 0.549 0.102 RESID 76 (K): 1.181 -0.461 -0.298 0.516 0.418 0.135 RESID 77 (D): -2.391 -0.114 0.919 0.426 -0.655 0.276 RESID 78 (S): -3.248 0.309 -0.228 -0.155 0.559 0.330 RESID 79 (L): 0.103 0.379 -2.882 -2.544 -2.948 -0.528 RESID 80 (G): 1.860 ----- 0.034 -0.364 ----- -0.853 RESID 81 (F): 0.836 0.233 1.810 -0.013 -0.826 0.540 RESID 82 (Q): 2.588 0.291 -0.512 2.285 1.820 2.117 RESID 83 (P): ----- 0.099 1.529 -0.502 -0.713 ----- RESID 84 (N): 2.563 -0.141 -0.472 -0.004 -1.360 0.333 RESID 85 (L): 1.260 -0.424 0.280 1.089 -1.081 -0.432 RESID 86 (R): 4.476 0.744 1.059 0.125 -1.475 -0.501 RESID 87 (Y): -1.842 1.196 -0.255 -1.360 3.100 0.554 RESID 88 (G): 1.451 ----- 1.547 1.276 ----- 0.094 RESID 89 (V): 0.126 0.091 -0.028 0.998 1.381 -0.519 RESID 90 (I): -1.299 0.021 -0.518 0.667 0.170 -0.034 RESID 91 (A): -0.734 -0.067 -1.810 -0.755 1.113 0.411 RESID 92 (L): ----- -0.162 0.826 0.830 -2.830 ----- RESID 93 (G): 2.830 ----- 0.127 -0.240 ----- -0.105 RESID 94 (D): -2.353 -0.226 0.129 1.478 0.128 -0.485 RESID 95 (S): 1.150 -0.404 -0.322 0.569 -1.035 -0.710 RESID 96 (S): 2.114 -0.004 -1.407 0.408 -0.313 0.860 RESID 97 (Y): 0.094 0.407 -1.650 -2.755 1.057 -0.143 RESID 98 (V): -5.373 0.281 -0.063 -2.115 0.867 -0.673 RESID 99 (N): 2.280 -0.337 -1.406 1.327 -1.083 0.445 RESID 100 (F): -1.860 0.421 -0.491 -2.931 1.783 -0.325 RESID 101 (C): ----- -0.668 ----- 5.353 -1.149 1.500 RESID 102 (N): ----- -0.105 ----- 0.508 -0.059 -0.221 RESID 103 (G): ----- ----- -0.126 0.145 ----- ----- RESID 104 (G): -2.634 ----- -1.483 1.462 ----- -0.497 RESID 105 (K): -1.953 -0.058 0.791 0.475 -0.333 0.260 RESID 106 (Q): 1.075 0.016 0.870 0.040 0.355 -0.038 RESID 107 (F): 3.823 -0.106 0.462 0.413 0.600 0.303 RESID 108 (D): -3.512 -0.155 -1.133 0.573 2.841 -0.035 RESID 109 (A): -4.245 -0.042 0.523 0.212 -0.204 0.177 RESID 110 (L): 0.271 0.063 -1.212 0.075 0.760 0.236 RESID 111 (L): -0.417 -0.389 0.000 0.570 -2.628 0.271 RESID 112 (Q): 2.084 -0.004 3.181 1.523 1.093 0.628 RESID 113 (E): 5.218 0.034 0.749 0.999 -0.277 0.395 RESID 114 (Q): -1.193 0.256 -2.190 -0.702 -4.741 -0.003 RESID 115 (S): -1.161 -0.282 -0.870 1.940 -3.898 -0.021 RESID 116 (A): -3.584 0.469 0.554 -0.269 0.856 -0.080 RESID 117 (Q): -0.236 -0.067 -1.996 -0.129 -0.102 -0.014 RESID 118 (R): 8.176 -1.938 1.078 1.551 -3.129 0.109 RESID 119 (V): 11.098 -0.233 0.674 1.374 -1.960 0.783 RESID 120 (G): -0.055 ----- -0.563 -1.724 ----- 0.186 RESID 121 (E): -1.197 0.052 1.155 0.037 -0.312 0.078 RESID 122 (M): 1.283 -0.395 0.059 1.952 1.107 0.279 RESID 123 (L): 6.487 -0.034 -1.102 0.179 -1.651 0.287 RESID 124 (L): 1.138 0.354 0.287 0.447 -1.389 0.178 RESID 125 (I): -0.524 -0.099 -0.409 0.387 -1.005 0.417 RESID 126 (D): -1.143 -0.365 0.199 -0.508 -0.771 0.480 RESID 127 (A): -0.419 -0.217 -0.343 -0.196 -0.254 0.488 RESID 128 (S): -0.843 0.020 -0.464 0.741 -0.113 0.025 RESID 129 (E): 0.917 -0.034 -0.002 -0.460 -0.335 -0.290 RESID 130 (N): -2.449 0.037 -2.050 -0.510 -0.150 -0.190 RESID 131 (P): ----- -0.035 0.020 -0.129 0.396 ----- RESID 132 (E): 0.435 0.173 -1.031 0.001 0.388 -0.428 RESID 133 (P): ----- -0.221 -0.726 0.197 0.149 ----- RESID 134 (E): 4.394 0.921 -0.348 -1.833 -1.601 1.738 RESID 135 (T): 3.027 -0.071 0.626 0.044 0.263 0.103 RESID 136 (E): -2.556 0.058 -0.190 -1.026 1.119 0.051 RESID 137 (S): 0.560 -0.234 -1.026 0.377 -1.753 0.260 RESID 138 (N): 2.210 -0.168 0.227 0.640 -1.700 0.384 RESID 139 (P): ----- 0.032 1.254 0.171 -0.979 ----- RESID 140 (W): -2.431 -0.100 1.106 0.145 1.347 -0.593 RESID 141 (V): 3.640 0.061 -0.978 -0.757 -0.115 0.821 RESID 142 (E): 0.858 -0.288 0.669 0.296 -0.283 0.336 RESID 143 (H): -3.130 -0.109 1.215 -0.145 -0.702 -0.417 RESID 144 (W): 4.333 -0.636 -0.141 2.169 0.154 0.613 RESID 145 (G): -5.324 ----- 2.083 -0.509 ----- 0.169 RESID 146 (T): -3.487 0.315 -0.050 -0.868 1.389 0.145 RESID 147 (L): 1.276 -0.044 0.840 -1.171 -0.101 -0.010 RESID 148 (L): -1.329 -0.316 -0.905 0.006 -1.909 -0.565 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 120 Average Difference: -0.026 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 154 Average Difference: -0.002 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 132 Average Difference: 0.083 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 141 Average Difference: -0.116 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 127 Average Difference: 0.034 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 126 Average Difference: -0.047 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.763 -0.534 RESID 2 (A): C 173.315 173.315 174.561 -1.246 RESID 2 (A): CA 51.580 51.580 51.751 -0.170 RESID 2 (A): CB 20.223 20.223 22.583 -2.360 RESID 3 (E): N 121.874 121.874 119.861 2.013 RESID 3 (E): HA 5.274 5.274 5.381 -0.107 RESID 3 (E): C 174.545 174.545 175.221 -0.676 RESID 3 (E): CA 55.850 55.850 55.409 0.441 RESID 3 (E): CB 31.720 31.720 32.323 -0.603 RESID 3 (E): H 8.696 8.696 8.530 0.166 RESID 4 (I): N 120.672 120.672 125.120 -4.448 RESID 4 (I): HA 5.109 5.109 4.916 0.193 RESID 4 (I): C 175.463 175.463 175.012 0.451 RESID 4 (I): CA 59.833 59.833 60.170 -0.337 RESID 4 (I): CB 43.670 43.670 40.272 3.398 RESID 4 (I): H 8.860 8.860 9.089 -0.229 RESID 5 (G): N 119.310 119.310 114.922 4.388 RESID 5 (G): C 171.260 171.260 172.938 -1.678 RESID 5 (G): CA 43.820 43.820 43.616 0.204 RESID 5 (G): H 8.469 8.469 8.274 0.195 RESID 6 (I): N 126.915 126.915 126.216 0.699 RESID 6 (I): HA 5.190 5.190 5.065 0.125 RESID 6 (I): C 173.901 173.901 174.425 -0.524 RESID 6 (I): CA 60.000 60.000 60.635 -0.635 RESID 6 (I): CB 38.000 38.000 39.892 -1.892 RESID 6 (I): H 9.056 9.056 9.207 -0.151 RESID 7 (F): N 127.354 127.354 127.492 -0.138 RESID 7 (F): HA 4.512 4.512 5.070 -0.558 RESID 7 (F): C 174.230 174.230 174.580 -0.350 RESID 7 (F): CA 58.410 58.410 56.522 1.888 RESID 7 (F): CB 41.728 41.728 40.844 0.884 RESID 7 (F): H 8.960 8.960 9.599 -0.639 RESID 8 (V): N 127.270 127.270 124.488 2.782 RESID 8 (V): HA 5.060 5.060 5.154 -0.094 RESID 8 (V): C 175.450 175.450 175.599 -0.149 RESID 8 (V): CA 61.200 61.200 60.253 0.947 RESID 8 (V): CB 34.437 34.437 33.912 0.525 RESID 8 (V): H 8.581 8.581 7.856 0.725 RESID 9 (G): N 115.000 115.000 117.000 -2.000 RESID 9 (G): C 173.150 173.150 172.375 0.775 RESID 9 (G): CA 45.000 45.000 44.451 0.549 RESID 9 (G): H 9.393 9.393 8.976 0.417 RESID 12 (Y): HA 4.695 4.695 4.326 0.369 RESID 12 (Y): C 176.560 176.560 176.187 0.373 RESID 12 (Y): CA 57.750 57.750 59.498 -1.748 RESID 12 (Y): CB 38.000 38.000 38.479 -0.479 RESID 13 (G): N 109.870 109.870 114.509 -4.639 RESID 13 (G): C 175.930 175.930 172.964 2.966 RESID 13 (G): CA 46.000 46.000 44.319 1.681 RESID 13 (G): H 8.500 8.500 8.067 0.433 RESID 17 (L): HA 4.230 4.230 3.898 0.332 RESID 17 (L): C 179.210 179.210 177.114 2.096 RESID 17 (L): CA 58.400 58.400 57.632 0.768 RESID 17 (L): CB 41.300 41.300 40.143 1.157 RESID 18 (V): N 117.231 117.231 120.109 -2.878 RESID 18 (V): HA 3.323 3.323 3.564 -0.241 RESID 18 (V): C 178.460 178.460 177.848 0.612 RESID 18 (V): CA 66.866 66.866 66.227 0.639 RESID 18 (V): CB 31.460 31.460 30.883 0.577 RESID 18 (V): H 7.645 7.645 8.252 -0.607 RESID 19 (A): N 121.820 121.820 121.451 0.369 RESID 19 (A): HA 3.816 3.816 3.948 -0.132 RESID 19 (A): C 178.180 178.180 179.607 -1.427 RESID 19 (A): CA 55.576 55.576 55.427 0.149 RESID 19 (A): CB 20.000 20.000 18.109 1.891 RESID 19 (A): H 8.010 8.010 8.458 -0.448 RESID 20 (E): N 118.960 118.960 118.125 0.835 RESID 20 (E): HA 4.016 4.016 4.003 0.013 RESID 20 (E): C 180.950 180.950 179.423 1.527 RESID 20 (E): CA 59.666 59.666 59.248 0.417 RESID 20 (E): CB 29.300 29.300 29.294 0.006 RESID 20 (E): H 8.700 8.700 7.941 0.759 RESID 21 (E): N 121.371 121.371 119.922 1.449 RESID 21 (E): HA 4.044 4.044 4.105 -0.061 RESID 21 (E): C 179.419 179.419 178.888 0.531 RESID 21 (E): CA 59.310 59.310 59.202 0.108 RESID 21 (E): CB 29.561 29.561 29.343 0.218 RESID 21 (E): H 8.632 8.632 7.878 0.754 RESID 22 (A): N 121.329 121.329 122.733 -1.404 RESID 22 (A): HA 4.058 4.058 4.091 -0.033 RESID 22 (A): C 178.823 178.823 179.392 -0.569 RESID 22 (A): CA 54.677 54.677 55.589 -0.912 RESID 22 (A): CB 17.643 17.643 18.194 -0.551 RESID 22 (A): H 8.182 8.182 8.622 -0.440 RESID 23 (E): N 119.035 119.035 119.198 -0.163 RESID 23 (E): HA 3.404 3.404 3.995 -0.591 RESID 23 (E): C 178.375 178.375 178.581 -0.206 RESID 23 (E): CA 60.308 60.308 59.746 0.562 RESID 23 (E): CB 28.930 28.930 29.625 -0.695 RESID 23 (E): H 8.387 8.387 8.417 -0.030 RESID 24 (A): N 122.207 122.207 121.825 0.382 RESID 24 (A): HA 4.030 4.030 4.118 -0.088 RESID 24 (A): C 181.132 181.132 179.880 1.252 RESID 24 (A): CA 55.487 55.487 55.058 0.429 RESID 24 (A): CB 18.000 18.000 18.655 -0.655 RESID 24 (A): H 7.535 7.535 7.555 -0.020 RESID 25 (I): N 121.059 121.059 119.883 1.176 RESID 25 (I): HA 3.664 3.664 3.667 -0.003 RESID 25 (I): C 178.419 178.419 177.869 0.550 RESID 25 (I): CA 65.108 65.108 66.245 -1.137 RESID 25 (I): CB 38.963 38.963 38.196 0.767 RESID 25 (I): H 7.800 7.800 8.580 -0.780 RESID 26 (L): N 119.307 119.307 120.425 -1.118 RESID 26 (L): HA 4.176 4.176 4.169 0.007 RESID 26 (L): C 179.863 179.863 179.749 0.114 RESID 26 (L): CA 57.946 57.946 58.289 -0.344 RESID 26 (L): CB 41.140 41.140 41.292 -0.152 RESID 26 (L): H 8.509 8.509 8.597 -0.088 RESID 27 (T): N 117.830 117.830 116.054 1.776 RESID 27 (T): HA 4.524 4.524 4.315 0.209 RESID 27 (T): C 179.027 179.027 176.438 2.589 RESID 27 (T): CA 66.000 66.000 66.685 -0.685 RESID 27 (T): CB 68.600 68.600 68.684 -0.084 RESID 27 (T): H 8.796 8.796 8.415 0.381 RESID 28 (A): N 126.313 126.313 123.045 3.268 RESID 28 (A): HA 4.205 4.205 4.168 0.037 RESID 28 (A): C 179.360 179.360 179.626 -0.266 RESID 28 (A): CA 55.000 55.000 54.362 0.638 RESID 28 (A): CB 17.650 17.650 18.248 -0.598 RESID 28 (A): H 7.832 7.832 7.984 -0.152 RESID 29 (Q): N 115.527 115.527 116.551 -1.024 RESID 29 (Q): HA 4.127 4.127 4.146 -0.019 RESID 29 (Q): C 176.547 176.547 176.916 -0.369 RESID 29 (Q): CA 56.563 56.563 56.981 -0.418 RESID 29 (Q): CB 29.410 29.410 29.710 -0.300 RESID 29 (Q): H 7.353 7.353 8.205 -0.852 RESID 30 (G): N 105.961 105.961 106.635 -0.674 RESID 30 (G): C 174.785 174.785 173.349 1.436 RESID 30 (G): CA 44.500 44.500 44.502 -0.001 RESID 30 (G): H 7.923 7.923 7.779 0.144 RESID 31 (H): N 119.471 119.471 117.721 1.750 RESID 31 (H): HA 4.835 4.835 4.893 -0.058 RESID 31 (H): C 174.665 174.665 173.562 1.103 RESID 31 (H): CA 55.842 55.842 54.551 1.291 RESID 31 (H): CB 32.000 32.000 31.931 0.069 RESID 31 (H): H 7.558 7.558 8.103 -0.545 RESID 32 (K): N 121.854 121.854 122.687 -0.833 RESID 32 (K): HA 4.723 4.723 4.463 0.260 RESID 32 (K): C 174.466 174.466 174.855 -0.389 RESID 32 (K): CA 54.865 54.865 54.864 0.001 RESID 32 (K): CB 32.960 32.960 31.413 1.546 RESID 32 (K): H 8.665 8.665 8.772 -0.107 RESID 33 (A): N 130.188 130.188 129.202 0.986 RESID 33 (A): HA 5.818 5.818 5.552 0.266 RESID 33 (A): C 175.567 175.567 176.826 -1.259 RESID 33 (A): CA 49.976 49.976 50.788 -0.812 RESID 33 (A): CB 22.297 22.297 21.057 1.240 RESID 33 (A): H 8.837 8.837 7.879 0.958 RESID 34 (T): N 117.164 117.164 117.696 -0.532 RESID 34 (T): HA 4.359 4.359 4.709 -0.350 RESID 34 (T): C 171.315 171.315 173.529 -2.214 RESID 34 (T): CA 61.840 61.840 61.609 0.231 RESID 34 (T): CB 71.800 71.800 72.605 -0.805 RESID 34 (T): H 7.826 7.826 8.845 -1.019 RESID 35 (V): N 126.650 126.650 124.950 1.700 RESID 35 (V): HA 4.183 4.183 4.255 -0.072 RESID 35 (V): C 174.675 174.675 175.126 -0.451 RESID 35 (V): CA 61.928 61.928 62.348 -0.420 RESID 35 (V): CB 32.650 32.650 32.393 0.257 RESID 35 (V): H 8.496 8.496 8.757 -0.261 RESID 36 (F): N 127.630 127.630 127.403 0.227 RESID 36 (F): HA 4.551 4.551 4.676 -0.125 RESID 36 (F): C 174.347 174.347 174.383 -0.036 RESID 36 (F): CA 57.482 57.482 56.519 0.963 RESID 36 (F): CB 40.165 40.165 40.328 -0.163 RESID 36 (F): H 9.164 9.164 9.127 0.037 RESID 37 (E): N 123.516 123.516 124.775 -1.259 RESID 37 (E): HA 4.470 4.470 4.462 0.008 RESID 37 (E): C 175.954 175.954 176.005 -0.051 RESID 37 (E): CA 55.719 55.719 56.256 -0.537 RESID 37 (E): CB 31.460 31.460 31.201 0.259 RESID 37 (E): H 8.455 8.455 8.621 -0.166 RESID 38 (D): N 120.395 120.395 121.592 -1.197 RESID 38 (D): HA 4.833 4.833 4.476 0.357 RESID 38 (D): C 173.920 173.920 174.652 -0.732 RESID 38 (D): CA 54.477 54.477 53.884 0.593 RESID 38 (D): CB 40.604 40.604 40.704 -0.100 RESID 38 (D): H 9.602 9.602 8.646 0.956 RESID 39 (P): HA 4.680 4.680 4.596 0.084 RESID 39 (P): C 176.274 176.274 176.390 -0.116 RESID 39 (P): CA 62.984 62.984 63.181 -0.197 RESID 39 (P): CB 34.400 34.400 32.885 1.515 RESID 40 (E): N 119.026 119.026 121.363 -2.337 RESID 40 (E): HA 4.728 4.728 4.638 0.090 RESID 40 (E): C 177.827 177.827 178.404 -0.577 RESID 40 (E): CA 53.970 53.970 54.077 -0.106 RESID 40 (E): CB 33.400 33.400 31.344 2.056 RESID 40 (E): H 9.178 9.178 8.914 0.264 RESID 41 (L): N 123.708 123.708 124.127 -0.419 RESID 41 (L): HA 3.894 3.894 4.262 -0.368 RESID 41 (L): C 178.730 178.730 177.479 1.251 RESID 41 (L): CA 58.407 58.407 57.490 0.917 RESID 41 (L): CB 41.653 41.653 41.604 0.049 RESID 41 (L): H 9.160 9.160 8.642 0.518 RESID 42 (S): N 110.500 110.500 112.229 -1.729 RESID 42 (S): HA 4.010 4.010 4.263 -0.253 RESID 42 (S): C 176.300 176.300 175.386 0.914 RESID 42 (S): CA 61.600 61.600 60.599 1.001 RESID 42 (S): CB 62.140 62.140 62.769 -0.629 RESID 42 (S): H 8.415 8.415 8.388 0.027 RESID 43 (D): N 119.770 119.770 121.430 -1.660 RESID 43 (D): HA 4.457 4.457 4.628 -0.171 RESID 43 (D): C 176.150 176.150 176.119 0.031 RESID 43 (D): CA 56.750 56.750 55.550 1.200 RESID 43 (D): CB 42.700 42.700 40.962 1.738 RESID 43 (D): H 7.690 7.690 8.058 -0.368 RESID 44 (W): N 118.500 118.500 121.105 -2.605 RESID 44 (W): HA 4.210 4.210 4.566 -0.356 RESID 44 (W): C 177.150 177.150 177.637 -0.487 RESID 44 (W): CA 59.387 59.387 58.427 0.960 RESID 44 (W): CB 30.310 30.310 30.777 -0.467 RESID 44 (W): H 7.464 7.464 7.460 0.004 RESID 45 (L): N 114.100 114.100 121.243 -7.143 RESID 45 (L): HA 4.175 4.175 4.129 0.046 RESID 45 (L): C 176.300 176.300 175.750 0.550 RESID 45 (L): CA 59.560 59.560 60.255 -0.695 RESID 45 (L): CB 39.220 39.220 39.332 -0.112 RESID 45 (L): H 7.550 7.550 8.368 -0.818 RESID 46 (P): HA 4.380 4.380 4.199 0.181 RESID 46 (P): C 176.799 176.799 176.942 -0.143 RESID 46 (P): CA 65.287 65.287 64.927 0.360 RESID 46 (P): CB 31.600 31.600 31.115 0.485 RESID 47 (Y): N 113.790 113.790 115.362 -1.572 RESID 47 (Y): HA 4.120 4.120 4.700 -0.580 RESID 47 (Y): C 175.730 175.730 177.472 -1.742 RESID 47 (Y): CA 59.200 59.200 57.316 1.884 RESID 47 (Y): CB 38.016 38.016 37.955 0.062 RESID 47 (Y): H 8.291 8.291 8.315 -0.024 RESID 48 (Q): N 116.524 116.524 120.119 -3.595 RESID 48 (Q): HA 3.885 3.885 3.953 -0.068 RESID 48 (Q): C 174.381 174.381 176.076 -1.695 RESID 48 (Q): CA 59.826 59.826 59.592 0.234 RESID 48 (Q): CB 31.000 31.000 29.006 1.994 RESID 48 (Q): H 7.300 7.300 7.541 -0.241 RESID 49 (D): N 114.657 114.657 111.726 2.931 RESID 49 (D): HA 4.687 4.687 4.689 -0.002 RESID 49 (D): C 176.307 176.307 175.848 0.459 RESID 49 (D): CA 51.735 51.735 53.580 -1.845 RESID 49 (D): CB 40.200 40.200 40.437 -0.236 RESID 49 (D): H 7.854 7.854 8.405 -0.551 RESID 50 (K): N 123.514 123.514 119.007 4.507 RESID 50 (K): HA 4.590 4.590 4.223 0.367 RESID 50 (K): C 172.964 172.964 174.474 -1.510 RESID 50 (K): CA 54.693 54.693 54.879 -0.186 RESID 50 (K): CB 33.500 33.500 35.517 -2.017 RESID 50 (K): H 7.833 7.833 7.586 0.247 RESID 51 (Y): N 118.375 118.375 116.252 2.123 RESID 51 (Y): HA 6.055 6.055 5.828 0.227 RESID 51 (Y): C 175.875 175.875 176.328 -0.453 RESID 51 (Y): CA 56.421 56.421 55.429 0.992 RESID 51 (Y): CB 42.477 42.477 40.949 1.528 RESID 51 (Y): H 7.745 7.745 7.871 -0.126 RESID 52 (V): N 112.527 112.527 114.733 -2.206 RESID 52 (V): HA 5.500 5.500 5.030 0.470 RESID 52 (V): C 173.910 173.910 174.067 -0.157 RESID 52 (V): CA 58.696 58.696 60.222 -1.526 RESID 52 (V): CB 36.492 36.492 35.556 0.936 RESID 52 (V): H 8.673 8.673 8.342 0.331 RESID 53 (L): N 124.294 124.294 124.372 -0.078 RESID 53 (L): HA 4.900 4.900 5.362 -0.462 RESID 53 (L): C 175.070 175.070 174.624 0.446 RESID 53 (L): CA 52.566 52.566 53.294 -0.728 RESID 53 (L): CB 45.230 45.230 46.364 -1.134 RESID 53 (L): H 9.137 9.137 9.211 -0.074 RESID 54 (V): N 127.850 127.850 127.405 0.445 RESID 54 (V): HA 4.510 4.510 4.642 -0.132 RESID 54 (V): C 174.030 174.030 174.203 -0.173 RESID 54 (V): CA 61.825 61.825 61.651 0.174 RESID 54 (V): CB 32.691 32.691 33.536 -0.845 RESID 54 (V): H 8.619 8.619 8.946 -0.327 RESID 55 (V): N 127.181 127.181 127.932 -0.751 RESID 55 (V): HA 5.085 5.085 4.851 0.234 RESID 55 (V): C 174.942 174.942 174.563 0.379 RESID 55 (V): CA 60.069 60.069 60.419 -0.350 RESID 55 (V): CB 33.222 33.222 32.410 0.812 RESID 55 (V): H 8.578 8.578 9.008 -0.430 RESID 56 (T): N 117.420 117.420 123.126 -5.706 RESID 56 (T): HA 5.590 5.590 5.182 0.408 RESID 56 (T): C 172.640 172.640 173.483 -0.843 RESID 56 (T): CA 59.359 59.359 60.180 -0.821 RESID 56 (T): CB 70.715 70.715 70.234 0.481 RESID 56 (T): H 8.710 8.710 8.864 -0.154 RESID 57 (S): HA 5.250 5.250 5.168 0.082 RESID 57 (S): CA 57.730 57.730 57.066 0.664 RESID 57 (S): CB 64.500 64.500 65.036 -0.536 RESID 57 (S): H 8.075 8.075 8.881 -0.806 RESID 58 (T): H 7.900 7.900 8.514 -0.614 RESID 59 (T): HA 4.900 4.900 4.306 0.594 RESID 59 (T): CA 61.200 61.200 64.782 -3.582 RESID 59 (T): CB 73.400 73.400 68.895 4.505 RESID 59 (T): H 9.230 9.230 7.581 1.649 RESID 60 (G): CA 46.500 46.500 44.837 1.663 RESID 61 (Q): HA 4.406 4.406 4.317 0.089 RESID 61 (Q): C 175.950 175.950 175.994 -0.044 RESID 61 (Q): CA 55.350 55.350 56.558 -1.208 RESID 61 (Q): CB 29.160 29.160 28.748 0.412 RESID 62 (G): N 108.420 108.420 105.836 2.584 RESID 62 (G): C 173.134 173.134 172.414 0.720 RESID 62 (G): CA 45.784 45.784 44.443 1.341 RESID 62 (G): H 8.073 8.073 7.382 0.691 RESID 63 (D): N 118.400 118.400 117.066 1.334 RESID 63 (D): HA 4.780 4.780 4.250 0.530 RESID 63 (D): CA 53.296 53.296 55.287 -1.991 RESID 63 (D): CB 42.740 42.740 41.030 1.710 RESID 63 (D): H 7.248 7.248 8.235 -0.987 RESID 64 (L): HA 4.400 4.400 4.546 -0.146 RESID 64 (L): CA 53.150 53.150 52.017 1.133 RESID 64 (L): CB 41.687 41.687 42.888 -1.201 RESID 64 (L): H 8.445 8.445 8.236 0.209 RESID 65 (P): HA 4.293 4.293 4.517 -0.224 RESID 65 (P): CA 62.344 62.344 62.455 -0.110 RESID 65 (P): CB 32.480 32.480 32.785 -0.305 RESID 66 (D): N 121.200 121.200 121.363 -0.163 RESID 66 (D): HA 4.260 4.260 4.418 -0.158 RESID 66 (D): CA 57.630 57.630 56.437 1.194 RESID 66 (D): CB 40.800 40.800 40.694 0.106 RESID 66 (D): H 8.605 8.605 8.847 -0.242 RESID 67 (S): HA 4.292 4.292 4.432 -0.140 RESID 67 (S): C 175.650 175.650 175.041 0.609 RESID 67 (S): CA 60.500 60.500 60.347 0.153 RESID 67 (S): CB 63.530 63.530 64.023 -0.493 RESID 68 (I): N 120.550 120.550 121.406 -0.856 RESID 68 (I): HA 5.110 5.110 4.454 0.656 RESID 68 (I): C 174.713 174.713 176.552 -1.839 RESID 68 (I): CA 60.400 60.400 60.829 -0.429 RESID 68 (I): CB 43.240 43.240 39.505 3.735 RESID 68 (I): H 7.870 7.870 7.729 0.141 RESID 69 (V): N 125.740 125.740 123.073 2.667 RESID 69 (V): HA 3.745 3.745 3.734 0.011 RESID 69 (V): C 174.500 174.500 174.777 -0.277 RESID 69 (V): CA 68.550 68.550 69.726 -1.176 RESID 69 (V): CB 30.130 30.130 29.397 0.733 RESID 69 (V): H 7.428 7.428 8.271 -0.843 RESID 70 (P): HA 4.292 4.292 4.296 -0.004 RESID 70 (P): C 180.820 180.820 178.779 2.041 RESID 70 (P): CA 66.470 66.470 66.125 0.345 RESID 70 (P): CB 30.657 30.657 31.159 -0.502 RESID 71 (L): N 119.467 119.467 120.753 -1.286 RESID 71 (L): HA 3.845 3.845 3.962 -0.117 RESID 71 (L): C 176.489 176.489 178.135 -1.646 RESID 71 (L): CA 58.207 58.207 58.221 -0.014 RESID 71 (L): CB 41.486 41.486 41.656 -0.170 RESID 71 (L): H 7.918 7.918 7.801 0.117 RESID 72 (F): N 119.361 119.361 119.212 0.149 RESID 72 (F): HA 3.145 3.145 3.310 -0.165 RESID 72 (F): C 175.968 175.968 177.152 -1.184 RESID 72 (F): CA 61.821 61.821 61.678 0.143 RESID 72 (F): CB 39.547 39.547 38.611 0.936 RESID 72 (F): H 7.903 7.903 8.738 -0.835 RESID 73 (Q): N 116.100 116.100 116.928 -0.828 RESID 73 (Q): HA 3.527 3.527 3.779 -0.252 RESID 73 (Q): C 177.871 177.871 178.711 -0.840 RESID 73 (Q): CA 58.140 58.140 58.829 -0.689 RESID 73 (Q): CB 28.147 28.147 28.158 -0.011 RESID 73 (Q): H 9.042 9.042 8.637 0.405 RESID 74 (G): N 107.110 107.110 108.162 -1.052 RESID 74 (G): C 175.894 175.894 176.453 -0.559 RESID 74 (G): CA 47.280 47.280 46.765 0.515 RESID 74 (G): H 8.045 8.045 8.220 -0.175 RESID 75 (I): N 123.629 123.629 122.820 0.809 RESID 75 (I): HA 3.050 3.050 3.371 -0.321 RESID 75 (I): C 178.622 178.622 177.072 1.550 RESID 75 (I): CA 65.257 65.257 64.817 0.440 RESID 75 (I): CB 37.968 37.968 37.386 0.582 RESID 75 (I): H 8.174 8.174 8.114 0.060 RESID 76 (K): N 119.363 119.363 118.540 0.823 RESID 76 (K): HA 3.305 3.305 3.792 -0.487 RESID 76 (K): C 177.909 177.909 178.133 -0.224 RESID 76 (K): CA 59.705 59.705 59.238 0.467 RESID 76 (K): CB 32.350 32.350 31.989 0.361 RESID 76 (K): H 7.600 7.600 7.466 0.134 RESID 77 (D): N 115.190 115.190 117.465 -2.275 RESID 77 (D): HA 4.482 4.482 4.615 -0.133 RESID 77 (D): C 178.825 178.825 177.924 0.901 RESID 77 (D): CA 56.280 56.280 55.787 0.493 RESID 77 (D): CB 41.190 41.190 41.883 -0.693 RESID 77 (D): H 8.482 8.482 8.215 0.267 RESID 78 (S): N 112.576 112.576 115.997 -3.421 RESID 78 (S): HA 4.728 4.728 4.410 0.318 RESID 78 (S): C 174.556 174.556 175.036 -0.480 RESID 78 (S): CA 60.045 60.045 60.445 -0.400 RESID 78 (S): CB 64.643 64.643 64.059 0.584 RESID 78 (S): H 8.273 8.273 7.959 0.314 RESID 79 (L): N 120.833 120.833 121.273 -0.440 RESID 79 (L): HA 4.815 4.815 4.394 0.421 RESID 79 (L): C 176.251 176.251 178.803 -2.552 RESID 79 (L): CA 53.960 53.960 56.462 -2.502 RESID 79 (L): CB 39.196 39.196 42.163 -2.967 RESID 79 (L): H 7.025 7.025 7.548 -0.523 RESID 80 (G): N 108.861 108.861 106.883 1.978 RESID 80 (G): C 173.623 173.623 173.625 -0.002 RESID 80 (G): CA 46.229 46.229 46.442 -0.213 RESID 80 (G): H 7.499 7.499 8.103 -0.604 RESID 81 (F): N 121.441 121.441 119.375 2.066 RESID 81 (F): HA 5.060 5.060 4.978 0.082 RESID 81 (F): C 174.411 174.411 172.591 1.820 RESID 81 (F): CA 57.211 57.211 56.529 0.682 RESID 81 (F): CB 40.620 40.620 42.122 -1.502 RESID 81 (F): H 8.018 8.018 7.423 0.595 RESID 82 (Q): N 126.480 126.480 122.109 4.371 RESID 82 (Q): HA 4.890 4.890 4.591 0.299 RESID 82 (Q): C 172.700 172.700 173.347 -0.647 RESID 82 (Q): CA 54.177 54.177 51.908 2.269 RESID 82 (Q): CB 32.600 32.600 30.728 1.872 RESID 82 (Q): H 9.588 9.588 7.343 2.245 RESID 83 (P): HA 4.373 4.373 4.333 0.040 RESID 83 (P): C 178.163 178.163 176.702 1.461 RESID 83 (P): CA 63.691 63.691 64.125 -0.434 RESID 83 (P): CB 31.865 31.865 32.778 -0.913 RESID 84 (N): N 116.900 116.900 114.160 2.740 RESID 84 (N): HA 4.769 4.769 4.897 -0.128 RESID 84 (N): C 173.332 173.332 173.625 -0.293 RESID 84 (N): CA 52.560 52.560 52.713 -0.153 RESID 84 (N): CB 39.260 39.260 40.809 -1.549 RESID 84 (N): H 8.578 8.578 7.992 0.586 RESID 85 (L): N 124.380 124.380 123.217 1.163 RESID 85 (L): HA 4.046 4.046 4.511 -0.465 RESID 85 (L): C 175.880 175.880 175.519 0.361 RESID 85 (L): CA 55.842 55.842 54.611 1.231 RESID 85 (L): CB 42.300 42.300 43.393 -1.093 RESID 85 (L): H 7.240 7.240 7.707 -0.467 RESID 86 (R): N 128.715 128.715 124.562 4.153 RESID 86 (R): HA 5.794 5.794 5.029 0.765 RESID 86 (R): C 175.554 175.554 174.458 1.096 RESID 86 (R): CA 54.442 54.442 54.298 0.144 RESID 86 (R): CB 32.873 32.873 34.334 -1.461 RESID 86 (R): H 7.732 7.732 8.242 -0.510 RESID 87 (Y): N 117.420 117.420 119.284 -1.864 RESID 87 (Y): HA 6.765 6.765 5.645 1.120 RESID 87 (Y): C 172.931 172.931 173.286 -0.355 RESID 87 (Y): CA 55.261 55.261 56.485 -1.224 RESID 87 (Y): CB 44.938 44.938 41.985 2.953 RESID 87 (Y): H 8.783 8.783 8.264 0.519 RESID 88 (G): N 107.765 107.765 105.731 2.034 RESID 88 (G): C 172.621 172.621 170.999 1.622 RESID 88 (G): CA 43.861 43.861 42.656 1.205 RESID 88 (G): H 8.905 8.905 8.981 -0.076 RESID 89 (V): N 118.180 118.180 118.212 -0.032 RESID 89 (V): HA 5.001 5.001 4.972 0.029 RESID 89 (V): C 172.939 172.939 172.734 0.205 RESID 89 (V): CA 60.999 60.999 60.085 0.914 RESID 89 (V): CB 36.398 36.398 35.157 1.241 RESID 89 (V): H 7.499 7.499 8.145 -0.646 RESID 90 (I): N 125.000 125.000 126.171 -1.171 RESID 90 (I): HA 4.127 4.127 4.112 0.015 RESID 90 (I): C 173.099 173.099 173.500 -0.401 RESID 90 (I): CA 60.488 60.488 59.887 0.601 RESID 90 (I): CB 40.398 40.398 40.362 0.036 RESID 90 (I): H 8.810 8.810 8.901 -0.091 RESID 91 (A): N 129.036 129.036 129.918 -0.882 RESID 91 (A): HA 5.326 5.326 5.333 -0.007 RESID 91 (A): C 174.000 174.000 175.702 -1.702 RESID 91 (A): CA 49.000 49.000 49.789 -0.789 RESID 91 (A): CB 22.100 22.100 20.931 1.169 RESID 91 (A): H 9.253 9.253 8.877 0.376 RESID 92 (L): HA 4.931 4.931 5.163 -0.232 RESID 92 (L): C 177.366 177.366 177.284 0.082 RESID 92 (L): CA 54.917 54.917 53.932 0.985 RESID 92 (L): CB 43.400 43.400 45.981 -2.581 RESID 93 (G): N 110.663 110.663 108.622 2.041 RESID 93 (G): C 172.029 172.029 172.117 -0.088 RESID 93 (G): CA 45.730 45.730 46.016 -0.285 RESID 93 (G): H 8.687 8.687 8.938 -0.251 RESID 94 (D): N 119.304 119.304 119.898 -0.594 RESID 94 (D): HA 5.260 5.260 5.423 -0.163 RESID 94 (D): C 176.978 176.978 176.721 0.257 RESID 94 (D): CA 53.607 53.607 52.643 0.964 RESID 94 (D): CB 43.000 43.000 41.862 1.138 RESID 94 (D): H 8.129 8.129 8.165 -0.036 RESID 95 (S): N 123.897 123.897 118.948 4.949 RESID 95 (S): HA 3.895 3.895 4.262 -0.367 RESID 95 (S): C 175.243 175.243 175.117 0.126 RESID 95 (S): CA 60.183 60.183 58.584 1.599 RESID 95 (S): CB 61.700 61.700 62.461 -0.761 RESID 95 (S): H 8.878 8.878 9.108 -0.230 RESID 96 (S): N 119.248 119.248 115.701 3.547 RESID 96 (S): HA 4.209 4.209 4.210 -0.001 RESID 96 (S): C 173.900 173.900 174.395 -0.495 RESID 96 (S): CA 60.197 60.197 59.624 0.573 RESID 96 (S): CB 63.000 63.000 63.018 -0.018 RESID 96 (S): H 9.124 9.124 8.257 0.867 RESID 97 (Y): N 120.889 120.889 120.049 0.840 RESID 97 (Y): HA 4.888 4.888 4.672 0.216 RESID 97 (Y): C 175.972 175.972 174.954 1.018 RESID 97 (Y): CA 55.750 55.750 56.699 -0.949 RESID 97 (Y): CB 39.820 39.820 40.471 -0.651 RESID 97 (Y): H 7.664 7.664 7.555 0.109 RESID 98 (V): N 116.952 116.952 117.913 -0.961 RESID 98 (V): HA 4.060 4.060 4.047 0.013 RESID 98 (V): C 175.969 175.969 176.297 -0.328 RESID 98 (V): CA 62.840 62.840 62.846 -0.006 RESID 98 (V): CB 32.600 32.600 33.328 -0.728 RESID 98 (V): H 7.970 7.970 8.374 -0.404 RESID 99 (N): N 118.156 118.156 115.084 3.072 RESID 99 (N): HA 4.511 4.511 4.367 0.144 RESID 99 (N): C 174.329 174.329 176.327 -1.998 RESID 99 (N): CA 53.031 53.031 54.511 -1.480 RESID 99 (N): CB 37.238 37.238 36.652 0.586 RESID 99 (N): H 8.296 8.296 8.774 -0.478 RESID 100 (F): N 118.649 118.649 118.360 0.289 RESID 100 (F): HA 4.415 4.415 4.038 0.377 RESID 100 (F): C 174.400 174.400 175.816 -1.416 RESID 100 (F): CA 58.190 58.190 61.651 -3.461 RESID 100 (F): CB 39.679 39.679 38.925 0.755 RESID 100 (F): H 7.855 7.855 8.420 -0.565 RESID 101 (C): HA 3.585 3.585 4.146 -0.561 RESID 101 (C): CA 62.740 62.740 55.798 6.942 RESID 101 (C): CB 26.000 26.000 27.323 -1.323 RESID 101 (C): H 9.240 9.240 7.469 1.771 RESID 102 (N): HA 4.220 4.220 4.405 -0.185 RESID 102 (N): CA 57.200 57.200 56.129 1.071 RESID 102 (N): CB 38.600 38.600 38.445 0.155 RESID 102 (N): H 8.300 8.300 8.162 0.138 RESID 103 (G): C 175.690 175.690 175.949 -0.259 RESID 103 (G): CA 47.350 47.350 47.020 0.330 RESID 104 (G): N 106.150 106.150 109.569 -3.419 RESID 104 (G): C 174.570 174.570 176.291 -1.721 RESID 104 (G): CA 47.350 47.350 46.351 0.999 RESID 104 (G): H 7.108 7.108 7.651 -0.543 RESID 105 (K): N 120.732 120.732 122.333 -1.601 RESID 105 (K): HA 3.937 3.937 4.033 -0.096 RESID 105 (K): C 179.706 179.706 178.993 0.713 RESID 105 (K): CA 60.308 60.308 59.706 0.602 RESID 105 (K): CB 31.797 31.797 32.176 -0.379 RESID 105 (K): H 7.708 7.708 7.502 0.206 RESID 106 (Q): N 119.087 119.087 118.314 0.773 RESID 106 (Q): HA 4.142 4.142 4.183 -0.041 RESID 106 (Q): C 179.418 179.418 178.506 0.912 RESID 106 (Q): CA 58.875 58.875 58.534 0.341 RESID 106 (Q): CB 28.759 28.759 28.351 0.408 RESID 106 (Q): H 8.738 8.738 8.456 0.282 RESID 107 (F): N 123.088 123.088 119.851 3.237 RESID 107 (F): HA 4.250 4.250 4.288 -0.038 RESID 107 (F): C 178.403 178.403 177.782 0.621 RESID 107 (F): CA 62.185 62.185 62.171 0.014 RESID 107 (F): CB 39.451 39.451 38.949 0.502 RESID 107 (F): H 7.922 7.922 8.055 -0.133 RESID 108 (D): N 117.118 117.118 120.681 -3.563 RESID 108 (D): HA 4.374 4.374 4.613 -0.239 RESID 108 (D): C 176.973 176.973 178.101 -1.128 RESID 108 (D): CA 58.429 58.429 57.478 0.951 RESID 108 (D): CB 44.123 44.123 41.126 2.997 RESID 108 (D): H 8.305 8.305 8.262 0.043 RESID 109 (A): N 118.590 118.590 122.916 -4.326 RESID 109 (A): HA 4.050 4.050 4.092 -0.042 RESID 109 (A): C 180.430 180.430 179.939 0.491 RESID 109 (A): CA 55.196 55.196 54.977 0.219 RESID 109 (A): CB 18.107 18.107 18.318 -0.211 RESID 109 (A): H 8.332 8.332 7.982 0.350 RESID 110 (L): N 120.402 120.402 119.940 0.462 RESID 110 (L): HA 4.085 4.085 4.044 0.041 RESID 110 (L): C 177.801 177.801 178.977 -1.176 RESID 110 (L): CA 57.640 57.640 57.575 0.065 RESID 110 (L): CB 41.756 41.756 41.023 0.733 RESID 110 (L): H 7.868 7.868 7.713 0.155 RESID 111 (L): N 116.945 116.945 116.936 0.009 RESID 111 (L): HA 3.718 3.718 3.832 -0.114 RESID 111 (L): C 179.838 179.838 179.420 0.418 RESID 111 (L): CA 57.965 57.965 57.675 0.290 RESID 111 (L): CB 38.860 38.860 41.445 -2.585 RESID 111 (L): H 7.704 7.704 7.353 0.351 RESID 112 (Q): N 118.484 118.484 116.576 1.908 RESID 112 (Q): HA 4.141 4.141 4.135 0.006 RESID 112 (Q): C 181.218 181.218 177.890 3.328 RESID 112 (Q): CA 58.966 58.966 57.464 1.502 RESID 112 (Q): CB 29.260 29.260 28.254 1.006 RESID 112 (Q): H 8.441 8.441 7.809 0.632 RESID 113 (E): N 122.905 122.905 116.318 6.587 RESID 113 (E): HA 4.181 4.181 4.173 0.008 RESID 113 (E): C 178.001 178.001 177.145 0.856 RESID 113 (E): CA 58.985 58.985 57.541 1.444 RESID 113 (E): CB 29.270 29.270 29.526 -0.256 RESID 113 (E): H 8.305 8.305 7.897 0.408 RESID 114 (Q): N 117.332 117.332 117.817 -0.485 RESID 114 (Q): HA 4.595 4.595 4.342 0.253 RESID 114 (Q): C 174.538 174.538 176.606 -2.068 RESID 114 (Q): CA 56.417 56.417 57.219 -0.802 RESID 114 (Q): CB 25.830 25.830 30.927 -5.097 RESID 114 (Q): H 7.520 7.520 7.460 0.060 RESID 115 (S): N 109.100 109.100 109.648 -0.548 RESID 115 (S): HA 4.200 4.200 4.520 -0.320 RESID 115 (S): C 172.302 172.302 173.587 -1.285 RESID 115 (S): CA 60.400 60.400 58.555 1.845 RESID 115 (S): CB 61.325 61.325 65.942 -4.617 RESID 115 (S): H 7.950 7.950 8.060 -0.111 RESID 116 (A): N 121.059 121.059 125.838 -4.779 RESID 116 (A): HA 4.794 4.794 4.330 0.464 RESID 116 (A): C 176.774 176.774 175.916 0.858 RESID 116 (A): CA 51.690 51.690 51.987 -0.297 RESID 116 (A): CB 21.365 21.365 20.785 0.580 RESID 116 (A): H 7.813 7.813 7.891 -0.078 RESID 117 (Q): N 118.000 118.000 118.226 -0.226 RESID 117 (Q): HA 4.618 4.618 4.699 -0.081 RESID 117 (Q): C 173.769 173.769 175.602 -1.833 RESID 117 (Q): CA 54.556 54.556 54.672 -0.117 RESID 117 (Q): CB 30.735 30.735 31.004 -0.269 RESID 117 (Q): H 8.591 8.591 8.622 -0.031 RESID 118 (R): N 127.947 127.947 120.590 7.357 RESID 118 (R): HA 3.308 3.308 5.053 -1.745 RESID 118 (R): C 176.758 176.758 175.197 1.561 RESID 118 (R): CA 56.186 56.186 54.713 1.473 RESID 118 (R): CB 30.310 30.310 32.482 -2.172 RESID 118 (R): H 8.659 8.659 8.559 0.100 RESID 119 (V): N 131.939 131.939 123.506 8.433 RESID 119 (V): HA 4.113 4.113 4.286 -0.173 RESID 119 (V): C 176.775 176.775 175.536 1.239 RESID 119 (V): CA 62.174 62.174 60.301 1.873 RESID 119 (V): CB 32.394 32.394 33.828 -1.434 RESID 119 (V): H 9.520 9.520 8.750 0.770 RESID 120 (G): N 116.074 116.074 106.991 9.083 RESID 120 (G): C 172.757 172.757 174.224 -1.467 RESID 120 (G): CA 43.898 43.898 45.021 -1.123 RESID 120 (G): H 8.755 8.755 8.167 0.588 RESID 121 (E): N 118.754 118.754 122.807 -4.053 RESID 121 (E): HA 4.666 4.666 4.283 0.383 RESID 121 (E): C 177.419 177.419 177.285 0.134 RESID 121 (E): CA 54.491 54.491 56.391 -1.900 RESID 121 (E): CB 31.498 31.498 30.406 1.092 RESID 121 (E): H 8.594 8.594 8.452 0.142 RESID 122 (M): N 122.642 122.642 119.749 2.893 RESID 122 (M): HA 4.415 4.415 4.776 -0.361 RESID 122 (M): C 175.351 175.351 175.026 0.325 RESID 122 (M): CA 57.024 57.024 54.988 2.036 RESID 122 (M): CB 34.210 34.210 33.130 1.080 RESID 122 (M): H 8.892 8.892 8.423 0.469 RESID 123 (L): N 129.535 129.535 122.096 7.439 RESID 123 (L): HA 4.350 4.350 4.366 -0.016 RESID 123 (L): C 173.124 173.124 174.561 -1.437 RESID 123 (L): CA 53.739 53.739 53.177 0.562 RESID 123 (L): CB 41.078 41.078 42.580 -1.502 RESID 123 (L): H 7.868 7.868 7.402 0.466 RESID 124 (L): N 127.120 127.120 125.620 1.500 RESID 124 (L): HA 5.055 5.055 4.743 0.312 RESID 124 (L): C 176.379 176.379 176.246 0.133 RESID 124 (L): CA 53.550 53.550 53.191 0.359 RESID 124 (L): CB 41.378 41.378 42.496 -1.119 RESID 124 (L): H 8.346 8.346 8.214 0.132 RESID 125 (I): N 124.337 124.337 125.164 -0.827 RESID 125 (I): HA 4.180 4.180 4.408 -0.228 RESID 125 (I): C 174.303 174.303 174.837 -0.534 RESID 125 (I): CA 61.100 61.100 61.437 -0.337 RESID 125 (I): CB 39.943 39.943 40.232 -0.289 RESID 125 (I): H 8.974 8.974 8.817 0.157 RESID 126 (D): N 127.113 127.113 128.644 -1.531 RESID 126 (D): HA 5.115 5.115 5.583 -0.468 RESID 126 (D): C 176.766 176.766 176.370 0.396 RESID 126 (D): CA 51.847 51.847 51.861 -0.014 RESID 126 (D): CB 41.100 41.100 42.421 -1.321 RESID 126 (D): H 9.397 9.397 8.364 1.033 RESID 127 (A): N 131.178 131.178 131.532 -0.354 RESID 127 (A): HA 4.316 4.316 4.534 -0.218 RESID 127 (A): C 178.530 178.530 178.878 -0.348 RESID 127 (A): CA 53.847 53.847 54.031 -0.184 RESID 127 (A): CB 18.792 18.792 19.032 -0.240 RESID 127 (A): H 9.696 9.696 9.178 0.518 RESID 128 (S): N 112.064 112.064 112.634 -0.570 RESID 128 (S): HA 4.224 4.224 4.233 -0.009 RESID 128 (S): C 175.000 175.000 175.722 -0.722 RESID 128 (S): CA 61.246 61.246 60.719 0.527 RESID 128 (S): CB 63.310 63.310 63.562 -0.252 RESID 128 (S): H 8.373 8.373 8.238 0.135 RESID 129 (E): N 119.468 119.468 118.524 0.944 RESID 129 (E): HA 4.400 4.400 4.425 -0.025 RESID 129 (E): C 175.947 175.947 175.953 -0.006 RESID 129 (E): CA 56.415 56.415 56.886 -0.471 RESID 129 (E): CB 31.730 31.730 32.056 -0.326 RESID 129 (E): H 7.267 7.267 7.580 -0.313 RESID 130 (N): N 115.968 115.968 118.377 -2.409 RESID 130 (N): HA 5.166 5.166 5.120 0.046 RESID 130 (N): C 172.000 172.000 174.018 -2.018 RESID 130 (N): CA 50.223 50.223 50.755 -0.532 RESID 130 (N): CB 39.666 39.666 39.825 -0.159 RESID 130 (N): H 8.072 8.072 8.272 -0.200 RESID 131 (P): HA 4.550 4.550 4.469 0.081 RESID 131 (P): C 176.400 176.400 176.162 0.238 RESID 131 (P): CA 63.500 63.500 63.866 -0.366 RESID 131 (P): CB 32.300 32.300 31.636 0.664 RESID 132 (E): N 119.000 119.000 119.052 -0.052 RESID 132 (E): HA 5.020 5.020 4.792 0.228 RESID 132 (E): C 174.200 174.200 175.275 -1.075 RESID 132 (E): CA 53.000 53.000 53.102 -0.102 RESID 132 (E): CB 29.700 29.700 29.358 0.342 RESID 132 (E): H 7.690 7.690 8.083 -0.393 RESID 133 (P): HA 4.000 4.000 4.220 -0.220 RESID 133 (P): C 177.391 177.391 178.212 -0.821 RESID 133 (P): CA 65.469 65.469 65.088 0.381 RESID 133 (P): CB 32.145 32.145 31.988 0.157 RESID 134 (E): N 122.846 122.846 118.126 4.720 RESID 134 (E): HA 5.220 5.220 4.231 0.989 RESID 134 (E): C 178.385 178.385 178.740 -0.355 RESID 134 (E): CA 57.592 57.592 59.225 -1.633 RESID 134 (E): CB 26.590 26.590 28.642 -2.052 RESID 134 (E): H 10.707 10.707 8.831 1.876 RESID 135 (T): N 113.016 113.016 111.668 1.348 RESID 135 (T): HA 4.182 4.182 4.205 -0.023 RESID 135 (T): C 176.460 176.460 175.795 0.665 RESID 135 (T): CA 64.752 64.752 65.037 -0.284 RESID 135 (T): CB 69.248 69.248 68.806 0.442 RESID 135 (T): H 8.168 8.168 8.277 -0.109 RESID 136 (E): N 118.978 118.978 121.627 -2.649 RESID 136 (E): HA 4.564 4.564 4.352 0.212 RESID 136 (E): C 178.370 178.370 178.471 -0.101 RESID 136 (E): CA 56.913 56.913 58.650 -1.737 RESID 136 (E): CB 32.100 32.100 30.283 1.817 RESID 136 (E): H 7.680 7.680 7.813 -0.133 RESID 137 (S): N 116.501 116.501 115.359 1.142 RESID 137 (S): HA 4.033 4.033 4.254 -0.221 RESID 137 (S): C 175.670 175.670 176.544 -0.874 RESID 137 (S): CA 62.330 62.330 61.598 0.732 RESID 137 (S): CB 61.380 61.380 63.423 -2.043 RESID 137 (S): H 8.824 8.824 8.218 0.606 RESID 138 (N): N 123.517 123.517 121.833 1.684 RESID 138 (N): HA 4.591 4.591 4.660 -0.069 RESID 138 (N): C 175.700 175.700 175.125 0.575 RESID 138 (N): CA 57.486 57.486 57.271 0.215 RESID 138 (N): CB 34.253 34.253 36.706 -2.453 RESID 138 (N): H 8.564 8.564 8.591 -0.027 RESID 139 (P): HA 4.455 4.455 4.378 0.077 RESID 139 (P): C 180.033 180.033 178.672 1.361 RESID 139 (P): CA 65.610 65.610 65.376 0.234 RESID 139 (P): CB 30.536 30.536 31.221 -0.686 RESID 140 (W): N 119.700 119.700 121.490 -1.790 RESID 140 (W): HA 4.333 4.333 4.330 0.003 RESID 140 (W): C 179.195 179.195 177.806 1.389 RESID 140 (W): CA 62.180 62.180 61.748 0.432 RESID 140 (W): CB 30.751 30.751 29.575 1.176 RESID 140 (W): H 7.057 7.057 7.409 -0.352 RESID 141 (V): N 122.879 122.879 119.140 3.739 RESID 141 (V): HA 3.736 3.736 3.776 -0.040 RESID 141 (V): C 177.416 177.416 178.884 -1.468 RESID 141 (V): CA 66.716 66.716 66.830 -0.114 RESID 141 (V): CB 31.432 31.432 31.043 0.389 RESID 141 (V): H 9.629 9.629 8.983 0.646 RESID 142 (E): N 119.965 119.965 119.061 0.904 RESID 142 (E): HA 3.732 3.732 4.112 -0.380 RESID 142 (E): C 178.800 178.800 178.314 0.486 RESID 142 (E): CA 59.332 59.332 58.830 0.502 RESID 142 (E): CB 29.560 29.560 29.837 -0.277 RESID 142 (E): H 8.551 8.551 8.333 0.218 RESID 143 (H): N 115.364 115.364 118.074 -2.710 RESID 143 (H): HA 4.290 4.290 4.418 -0.128 RESID 143 (H): C 177.840 177.840 176.996 0.844 RESID 143 (H): CA 59.363 59.363 57.990 1.373 RESID 143 (H): CB 29.362 29.362 30.664 -1.302 RESID 143 (H): H 7.380 7.380 7.866 -0.486 RESID 144 (W): N 126.680 126.680 122.402 4.278 RESID 144 (W): HA 3.334 3.334 3.976 -0.642 RESID 144 (W): C 178.200 178.200 178.295 -0.095 RESID 144 (W): CA 62.960 62.960 60.653 2.307 RESID 144 (W): CB 28.525 28.525 28.254 0.271 RESID 144 (W): H 9.215 9.215 8.764 0.451 RESID 145 (G): N 100.130 100.130 105.554 -5.424 RESID 145 (G): C 177.391 177.391 175.419 1.972 RESID 145 (G): CA 46.760 46.760 47.045 -0.285 RESID 145 (G): H 8.834 8.834 8.620 0.214 RESID 146 (T): N 110.831 110.831 113.092 -2.261 RESID 146 (T): HA 4.319 4.319 4.059 0.260 RESID 146 (T): C 175.574 175.574 175.621 -0.047 RESID 146 (T): CA 63.260 63.260 63.878 -0.618 RESID 146 (T): CB 69.660 69.660 68.576 1.085 RESID 146 (T): H 7.594 7.594 7.582 0.012 RESID 147 (L): N 120.678 120.678 120.380 0.298 RESID 147 (L): HA 4.058 4.058 4.135 -0.077 RESID 147 (L): C 177.176 177.176 176.374 0.802 RESID 147 (L): CA 54.314 54.314 55.431 -1.117 RESID 147 (L): CB 41.228 41.228 41.571 -0.343 RESID 147 (L): H 7.458 7.458 7.461 -0.003 RESID 148 (L): N 117.062 117.062 118.549 -1.487 RESID 148 (L): HA 3.718 3.718 3.877 -0.159 RESID 148 (L): C 175.570 175.570 176.658 -1.088 RESID 148 (L): CA 53.951 53.951 54.263 -0.312 RESID 148 (L): CB 39.600 39.600 41.151 -1.551 RESID 148 (L): H 6.482 6.482 6.889 -0.407 N HA C CA CB H RESID 3 (E): 2.013 -0.107 -0.676 0.441 -0.603 0.166 RESID 4 (I): -4.448 0.193 0.451 -0.337 3.398 -0.229 RESID 5 (G): 4.388 ----- -1.678 0.204 ----- 0.195 RESID 6 (I): 0.699 0.125 -0.524 -0.635 -1.892 -0.151 RESID 7 (F): -0.138 -0.558 -0.350 1.888 0.884 -0.639 RESID 8 (V): 2.782 -0.094 -0.149 0.947 0.525 0.725 RESID 9 (G): -2.000 ----- 0.775 0.549 ----- 0.417 RESID 12 (Y): ----- 0.369 0.373 -1.748 -0.479 ----- RESID 13 (G): -4.639 ----- 2.966 1.681 ----- 0.433 RESID 17 (L): ----- 0.332 2.096 0.768 1.157 ----- RESID 18 (V): -2.878 -0.241 0.612 0.639 0.577 -0.607 RESID 19 (A): 0.369 -0.132 -1.427 0.149 1.891 -0.448 RESID 20 (E): 0.835 0.013 1.527 0.417 0.006 0.759 RESID 21 (E): 1.449 -0.061 0.531 0.108 0.218 0.754 RESID 22 (A): -1.404 -0.033 -0.569 -0.912 -0.551 -0.440 RESID 23 (E): -0.163 -0.591 -0.206 0.562 -0.695 -0.030 RESID 24 (A): 0.382 -0.088 1.252 0.429 -0.655 -0.020 RESID 25 (I): 1.176 -0.003 0.550 -1.137 0.767 -0.780 RESID 26 (L): -1.118 0.007 0.114 -0.344 -0.152 -0.088 RESID 27 (T): 1.776 0.209 2.589 -0.685 -0.084 0.381 RESID 28 (A): 3.268 0.037 -0.266 0.638 -0.598 -0.152 RESID 29 (Q): -1.024 -0.019 -0.369 -0.418 -0.300 -0.852 RESID 30 (G): -0.674 ----- 1.436 -0.001 ----- 0.144 RESID 31 (H): 1.750 -0.058 1.103 1.291 0.069 -0.545 RESID 32 (K): -0.833 0.260 -0.389 0.001 1.546 -0.107 RESID 33 (A): 0.986 0.266 -1.259 -0.812 1.240 0.958 RESID 34 (T): -0.532 -0.350 -2.214 0.231 -0.805 -1.019 RESID 35 (V): 1.700 -0.072 -0.451 -0.420 0.257 -0.261 RESID 36 (F): 0.227 -0.125 -0.036 0.963 -0.163 0.037 RESID 37 (E): -1.259 0.008 -0.051 -0.537 0.259 -0.166 RESID 38 (D): -1.197 0.357 -0.732 0.593 -0.100 0.956 RESID 39 (P): ----- 0.084 -0.116 -0.197 1.515 ----- RESID 40 (E): -2.337 0.090 -0.577 -0.106 2.056 0.264 RESID 41 (L): -0.419 -0.368 1.251 0.917 0.049 0.518 RESID 42 (S): -1.729 -0.253 0.914 1.001 -0.629 0.027 RESID 43 (D): -1.660 -0.171 0.031 1.200 1.738 -0.368 RESID 44 (W): -2.605 -0.356 -0.487 0.960 -0.467 0.004 RESID 45 (L): -7.143 0.046 0.550 -0.695 -0.112 -0.818 RESID 46 (P): ----- 0.181 -0.143 0.360 0.485 ----- RESID 47 (Y): -1.572 -0.580 -1.742 1.884 0.062 -0.024 RESID 48 (Q): -3.595 -0.068 -1.695 0.234 1.994 -0.241 RESID 49 (D): 2.931 -0.002 0.459 -1.845 -0.236 -0.551 RESID 50 (K): 4.507 0.367 -1.510 -0.186 -2.017 0.247 RESID 51 (Y): 2.123 0.227 -0.453 0.992 1.528 -0.126 RESID 52 (V): -2.206 0.470 -0.157 -1.526 0.936 0.331 RESID 53 (L): -0.078 -0.462 0.446 -0.728 -1.134 -0.074 RESID 54 (V): 0.445 -0.132 -0.173 0.174 -0.845 -0.327 RESID 55 (V): -0.751 0.234 0.379 -0.350 0.812 -0.430 RESID 56 (T): -5.706 0.408 -0.843 -0.821 0.481 -0.154 RESID 57 (S): ----- 0.082 ----- 0.664 -0.536 -0.806 RESID 58 (T): ----- ----- ----- ----- ----- -0.614 RESID 59 (T): ----- 0.594 ----- -3.582 4.505 1.649 RESID 60 (G): ----- ----- ----- 1.663 ----- ----- RESID 61 (Q): ----- 0.089 -0.044 -1.208 0.412 ----- RESID 62 (G): 2.584 ----- 0.720 1.341 ----- 0.691 RESID 63 (D): 1.334 0.530 ----- -1.991 1.710 -0.987 RESID 64 (L): ----- -0.146 ----- 1.133 -1.201 0.209 RESID 65 (P): ----- -0.224 ----- -0.110 -0.305 ----- RESID 66 (D): -0.163 -0.158 ----- 1.194 0.106 -0.242 RESID 67 (S): ----- -0.140 0.609 0.153 -0.493 ----- RESID 68 (I): -0.856 0.656 -1.839 -0.429 3.735 0.141 RESID 69 (V): 2.667 0.011 -0.277 -1.176 0.733 -0.843 RESID 70 (P): ----- -0.004 2.041 0.345 -0.502 ----- RESID 71 (L): -1.286 -0.117 -1.646 -0.014 -0.170 0.117 RESID 72 (F): 0.149 -0.165 -1.184 0.143 0.936 -0.835 RESID 73 (Q): -0.828 -0.252 -0.840 -0.689 -0.011 0.405 RESID 74 (G): -1.052 ----- -0.559 0.515 ----- -0.175 RESID 75 (I): 0.809 -0.321 1.550 0.440 0.582 0.060 RESID 76 (K): 0.823 -0.487 -0.224 0.467 0.361 0.134 RESID 77 (D): -2.275 -0.133 0.901 0.493 -0.693 0.267 RESID 78 (S): -3.421 0.318 -0.480 -0.400 0.584 0.314 RESID 79 (L): -0.440 0.421 -2.552 -2.502 -2.967 -0.523 RESID 80 (G): 1.978 ----- -0.002 -0.213 ----- -0.604 RESID 81 (F): 2.066 0.082 1.820 0.682 -1.502 0.595 RESID 82 (Q): 4.371 0.299 -0.647 2.269 1.872 2.245 RESID 83 (P): ----- 0.040 1.461 -0.434 -0.913 ----- RESID 84 (N): 2.740 -0.128 -0.293 -0.153 -1.549 0.586 RESID 85 (L): 1.163 -0.465 0.361 1.231 -1.093 -0.467 RESID 86 (R): 4.153 0.765 1.096 0.144 -1.461 -0.510 RESID 87 (Y): -1.864 1.120 -0.355 -1.224 2.953 0.519 RESID 88 (G): 2.034 ----- 1.622 1.205 ----- -0.076 RESID 89 (V): -0.032 0.029 0.205 0.914 1.241 -0.646 RESID 90 (I): -1.171 0.015 -0.401 0.601 0.036 -0.091 RESID 91 (A): -0.882 -0.007 -1.702 -0.789 1.169 0.376 RESID 92 (L): ----- -0.232 0.082 0.985 -2.581 ----- RESID 93 (G): 2.041 ----- -0.088 -0.285 ----- -0.251 RESID 94 (D): -0.594 -0.163 0.257 0.964 1.138 -0.036 RESID 95 (S): 4.949 -0.367 0.126 1.599 -0.761 -0.230 RESID 96 (S): 3.547 -0.001 -0.495 0.573 -0.018 0.867 RESID 97 (Y): 0.840 0.216 1.018 -0.949 -0.651 0.109 RESID 98 (V): -0.961 0.013 -0.328 -0.006 -0.728 -0.404 RESID 99 (N): 3.072 0.144 -1.998 -1.480 0.586 -0.478 RESID 100 (F): 0.289 0.377 -1.416 -3.461 0.755 -0.565 RESID 101 (C): ----- -0.561 ----- 6.942 -1.323 1.771 RESID 102 (N): ----- -0.185 ----- 1.071 0.155 0.138 RESID 103 (G): ----- ----- -0.259 0.330 ----- ----- RESID 104 (G): -3.419 ----- -1.721 0.999 ----- -0.543 RESID 105 (K): -1.601 -0.096 0.713 0.602 -0.379 0.206 RESID 106 (Q): 0.773 -0.041 0.912 0.341 0.408 0.282 RESID 107 (F): 3.237 -0.038 0.621 0.014 0.502 -0.133 RESID 108 (D): -3.563 -0.239 -1.128 0.951 2.997 0.043 RESID 109 (A): -4.326 -0.042 0.491 0.219 -0.211 0.350 RESID 110 (L): 0.462 0.041 -1.176 0.065 0.733 0.155 RESID 111 (L): 0.009 -0.114 0.418 0.290 -2.585 0.351 RESID 112 (Q): 1.908 0.006 3.328 1.502 1.006 0.632 RESID 113 (E): 6.587 0.008 0.856 1.444 -0.256 0.408 RESID 114 (Q): -0.485 0.253 -2.068 -0.802 -5.097 0.060 RESID 115 (S): -0.548 -0.320 -1.285 1.845 -4.617 -0.111 RESID 116 (A): -4.779 0.464 0.858 -0.297 0.580 -0.078 RESID 117 (Q): -0.226 -0.081 -1.833 -0.117 -0.269 -0.031 RESID 118 (R): 7.357 -1.745 1.561 1.473 -2.172 0.100 RESID 119 (V): 8.433 -0.173 1.239 1.873 -1.434 0.770 RESID 120 (G): 9.083 ----- -1.467 -1.123 ----- 0.588 RESID 121 (E): -4.053 0.383 0.134 -1.900 1.092 0.142 RESID 122 (M): 2.893 -0.361 0.325 2.036 1.080 0.469 RESID 123 (L): 7.439 -0.016 -1.437 0.562 -1.502 0.466 RESID 124 (L): 1.500 0.312 0.133 0.359 -1.119 0.132 RESID 125 (I): -0.827 -0.228 -0.534 -0.337 -0.289 0.157 RESID 126 (D): -1.531 -0.468 0.396 -0.014 -1.321 1.033 RESID 127 (A): -0.354 -0.218 -0.348 -0.184 -0.240 0.518 RESID 128 (S): -0.570 -0.009 -0.722 0.527 -0.252 0.135 RESID 129 (E): 0.944 -0.025 -0.006 -0.471 -0.326 -0.313 RESID 130 (N): -2.409 0.046 -2.018 -0.532 -0.159 -0.200 RESID 131 (P): ----- 0.081 0.238 -0.366 0.664 ----- RESID 132 (E): -0.052 0.228 -1.075 -0.102 0.342 -0.393 RESID 133 (P): ----- -0.220 -0.821 0.381 0.157 ----- RESID 134 (E): 4.720 0.989 -0.355 -1.633 -2.052 1.876 RESID 135 (T): 1.348 -0.023 0.665 -0.284 0.442 -0.109 RESID 136 (E): -2.649 0.212 -0.101 -1.737 1.817 -0.133 RESID 137 (S): 1.142 -0.221 -0.874 0.732 -2.043 0.606 RESID 138 (N): 1.684 -0.069 0.575 0.215 -2.453 -0.027 RESID 139 (P): ----- 0.077 1.361 0.234 -0.686 ----- RESID 140 (W): -1.790 0.003 1.389 0.432 1.176 -0.352 RESID 141 (V): 3.739 -0.040 -1.468 -0.114 0.389 0.646 RESID 142 (E): 0.904 -0.380 0.486 0.502 -0.277 0.218 RESID 143 (H): -2.710 -0.128 0.844 1.373 -1.302 -0.486 RESID 144 (W): 4.278 -0.642 -0.095 2.307 0.271 0.451 RESID 145 (G): -5.424 ----- 1.972 -0.285 ----- 0.214 RESID 146 (T): -2.261 0.260 -0.047 -0.618 1.085 0.012 RESID 147 (L): 0.298 -0.077 0.802 -1.117 -0.343 -0.003 RESID 148 (L): -1.487 -0.159 -1.088 -0.312 -1.551 -0.407 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 120 Average Difference: -0.260 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 154 Average Difference: 0.016 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 132 Average Difference: 0.039 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 141 Average Difference: -0.153 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 127 Average Difference: 0.036 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 126 Average Difference: -0.057 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.613 -0.384 RESID 2 (A): C 173.315 173.315 174.754 -1.439 RESID 2 (A): CA 51.580 51.580 52.049 -0.469 RESID 2 (A): CB 20.223 20.223 22.416 -2.193 RESID 3 (E): N 121.874 121.874 119.564 2.310 RESID 3 (E): HA 5.274 5.274 5.165 0.109 RESID 3 (E): C 174.545 174.545 174.980 -0.435 RESID 3 (E): CA 55.850 55.850 55.366 0.484 RESID 3 (E): CB 31.720 31.720 32.480 -0.760 RESID 3 (E): H 8.696 8.696 8.430 0.266 RESID 4 (I): N 120.672 120.672 125.062 -4.390 RESID 4 (I): HA 5.109 5.109 4.675 0.434 RESID 4 (I): C 175.463 175.463 174.918 0.545 RESID 4 (I): CA 59.833 59.833 60.171 -0.338 RESID 4 (I): CB 43.670 43.670 40.422 3.248 RESID 4 (I): H 8.860 8.860 8.810 0.050 RESID 5 (G): N 119.310 119.310 114.803 4.507 RESID 5 (G): C 171.260 171.260 172.799 -1.539 RESID 5 (G): CA 43.820 43.820 43.449 0.371 RESID 5 (G): H 8.469 8.469 8.186 0.283 RESID 6 (I): N 126.915 126.915 125.944 0.971 RESID 6 (I): HA 5.190 5.190 5.072 0.118 RESID 6 (I): C 173.901 173.901 174.407 -0.506 RESID 6 (I): CA 60.000 60.000 60.555 -0.555 RESID 6 (I): CB 38.000 38.000 39.875 -1.875 RESID 6 (I): H 9.056 9.056 9.169 -0.113 RESID 7 (F): N 127.354 127.354 127.556 -0.202 RESID 7 (F): HA 4.512 4.512 5.006 -0.494 RESID 7 (F): C 174.230 174.230 174.320 -0.090 RESID 7 (F): CA 58.410 58.410 56.675 1.735 RESID 7 (F): CB 41.728 41.728 41.116 0.612 RESID 7 (F): H 8.960 8.960 9.600 -0.640 RESID 8 (V): N 127.270 127.270 125.089 2.181 RESID 8 (V): HA 5.060 5.060 5.074 -0.014 RESID 8 (V): C 175.450 175.450 174.968 0.482 RESID 8 (V): CA 61.200 61.200 60.190 1.010 RESID 8 (V): CB 34.437 34.437 34.084 0.353 RESID 8 (V): H 8.581 8.581 7.790 0.791 RESID 9 (G): N 115.000 115.000 114.453 0.547 RESID 9 (G): C 173.150 173.150 172.034 1.116 RESID 9 (G): CA 45.000 45.000 43.792 1.208 RESID 9 (G): H 9.393 9.393 8.819 0.574 RESID 12 (Y): HA 4.695 4.695 4.536 0.159 RESID 12 (Y): C 176.560 176.560 176.491 0.069 RESID 12 (Y): CA 57.750 57.750 58.328 -0.578 RESID 12 (Y): CB 38.000 38.000 39.939 -1.939 RESID 13 (G): N 109.870 109.870 110.322 -0.452 RESID 13 (G): C 175.930 175.930 173.198 2.732 RESID 13 (G): CA 46.000 46.000 44.884 1.116 RESID 13 (G): H 8.500 8.500 7.711 0.789 RESID 17 (L): HA 4.230 4.230 4.159 0.071 RESID 17 (L): C 179.210 179.210 178.045 1.165 RESID 17 (L): CA 58.400 58.400 57.921 0.479 RESID 17 (L): CB 41.300 41.300 41.349 -0.049 RESID 18 (V): N 117.231 117.231 117.229 0.002 RESID 18 (V): HA 3.323 3.323 3.633 -0.310 RESID 18 (V): C 178.460 178.460 178.290 0.170 RESID 18 (V): CA 66.866 66.866 65.813 1.053 RESID 18 (V): CB 31.460 31.460 30.715 0.745 RESID 18 (V): H 7.645 7.645 8.065 -0.420 RESID 19 (A): N 121.820 121.820 121.320 0.500 RESID 19 (A): HA 3.816 3.816 3.984 -0.168 RESID 19 (A): C 178.180 178.180 179.466 -1.286 RESID 19 (A): CA 55.576 55.576 55.520 0.056 RESID 19 (A): CB 20.000 20.000 18.221 1.779 RESID 19 (A): H 8.010 8.010 7.914 0.096 RESID 20 (E): N 118.960 118.960 117.995 0.965 RESID 20 (E): HA 4.016 4.016 4.018 -0.002 RESID 20 (E): C 180.950 180.950 179.264 1.686 RESID 20 (E): CA 59.666 59.666 58.916 0.750 RESID 20 (E): CB 29.300 29.300 29.346 -0.046 RESID 20 (E): H 8.700 8.700 7.947 0.753 RESID 21 (E): N 121.371 121.371 120.176 1.195 RESID 21 (E): HA 4.044 4.044 4.051 -0.007 RESID 21 (E): C 179.419 179.419 178.904 0.515 RESID 21 (E): CA 59.310 59.310 59.332 -0.022 RESID 21 (E): CB 29.561 29.561 29.265 0.297 RESID 21 (E): H 8.632 8.632 8.202 0.430 RESID 22 (A): N 121.329 121.329 122.240 -0.911 RESID 22 (A): HA 4.058 4.058 4.059 -0.001 RESID 22 (A): C 178.823 178.823 179.358 -0.535 RESID 22 (A): CA 54.677 54.677 55.720 -1.043 RESID 22 (A): CB 17.643 17.643 18.103 -0.460 RESID 22 (A): H 8.182 8.182 8.532 -0.350 RESID 23 (E): N 119.035 119.035 119.626 -0.591 RESID 23 (E): HA 3.404 3.404 4.020 -0.616 RESID 23 (E): C 178.375 178.375 178.567 -0.192 RESID 23 (E): CA 60.308 60.308 59.672 0.636 RESID 23 (E): CB 28.930 28.930 29.437 -0.507 RESID 23 (E): H 8.387 8.387 8.011 0.376 RESID 24 (A): N 122.207 122.207 122.095 0.112 RESID 24 (A): HA 4.030 4.030 4.111 -0.081 RESID 24 (A): C 181.132 181.132 179.924 1.208 RESID 24 (A): CA 55.487 55.487 55.050 0.437 RESID 24 (A): CB 18.000 18.000 18.610 -0.610 RESID 24 (A): H 7.535 7.535 7.812 -0.277 RESID 25 (I): N 121.059 121.059 120.140 0.919 RESID 25 (I): HA 3.664 3.664 3.754 -0.090 RESID 25 (I): C 178.419 178.419 177.876 0.543 RESID 25 (I): CA 65.108 65.108 65.913 -0.805 RESID 25 (I): CB 38.963 38.963 38.183 0.780 RESID 25 (I): H 7.800 7.800 8.541 -0.741 RESID 26 (L): N 119.307 119.307 120.870 -1.563 RESID 26 (L): HA 4.176 4.176 4.140 0.036 RESID 26 (L): C 179.863 179.863 179.694 0.169 RESID 26 (L): CA 57.946 57.946 58.510 -0.564 RESID 26 (L): CB 41.140 41.140 41.260 -0.120 RESID 26 (L): H 8.509 8.509 8.433 0.076 RESID 27 (T): N 117.830 117.830 115.902 1.928 RESID 27 (T): HA 4.524 4.524 4.242 0.282 RESID 27 (T): C 179.027 179.027 176.365 2.662 RESID 27 (T): CA 66.000 66.000 66.510 -0.510 RESID 27 (T): CB 68.600 68.600 68.869 -0.269 RESID 27 (T): H 8.796 8.796 8.407 0.389 RESID 28 (A): N 126.313 126.313 122.425 3.888 RESID 28 (A): HA 4.205 4.205 4.129 0.076 RESID 28 (A): C 179.360 179.360 179.484 -0.124 RESID 28 (A): CA 55.000 55.000 54.294 0.707 RESID 28 (A): CB 17.650 17.650 18.297 -0.647 RESID 28 (A): H 7.832 7.832 7.820 0.012 RESID 29 (Q): N 115.527 115.527 116.017 -0.490 RESID 29 (Q): HA 4.127 4.127 4.156 -0.029 RESID 29 (Q): C 176.547 176.547 176.978 -0.431 RESID 29 (Q): CA 56.563 56.563 56.707 -0.144 RESID 29 (Q): CB 29.410 29.410 29.769 -0.359 RESID 29 (Q): H 7.353 7.353 8.286 -0.933 RESID 30 (G): N 105.961 105.961 107.106 -1.145 RESID 30 (G): C 174.785 174.785 173.122 1.663 RESID 30 (G): CA 44.500 44.500 44.574 -0.074 RESID 30 (G): H 7.923 7.923 7.762 0.161 RESID 31 (H): N 119.471 119.471 118.142 1.329 RESID 31 (H): HA 4.835 4.835 4.938 -0.103 RESID 31 (H): C 174.665 174.665 175.005 -0.340 RESID 31 (H): CA 55.842 55.842 54.070 1.772 RESID 31 (H): CB 32.000 32.000 31.907 0.093 RESID 31 (H): H 7.558 7.558 8.212 -0.654 RESID 32 (K): N 121.854 121.854 122.620 -0.766 RESID 32 (K): HA 4.723 4.723 4.492 0.231 RESID 32 (K): C 174.466 174.466 175.378 -0.912 RESID 32 (K): CA 54.865 54.865 54.862 0.003 RESID 32 (K): CB 32.960 32.960 30.310 2.650 RESID 32 (K): H 8.665 8.665 8.803 -0.138 RESID 33 (A): N 130.188 130.188 125.776 4.412 RESID 33 (A): HA 5.818 5.818 5.217 0.601 RESID 33 (A): C 175.567 175.567 176.968 -1.401 RESID 33 (A): CA 49.976 49.976 51.420 -1.444 RESID 33 (A): CB 22.297 22.297 20.618 1.679 RESID 33 (A): H 8.837 8.837 8.093 0.744 RESID 34 (T): N 117.164 117.164 117.304 -0.140 RESID 34 (T): HA 4.359 4.359 4.575 -0.216 RESID 34 (T): C 171.315 171.315 172.606 -1.291 RESID 34 (T): CA 61.840 61.840 60.846 0.994 RESID 34 (T): CB 71.800 71.800 72.416 -0.616 RESID 34 (T): H 7.826 7.826 8.898 -1.072 RESID 35 (V): N 126.650 126.650 125.021 1.629 RESID 35 (V): HA 4.183 4.183 4.543 -0.360 RESID 35 (V): C 174.675 174.675 174.125 0.550 RESID 35 (V): CA 61.928 61.928 60.477 1.451 RESID 35 (V): CB 32.650 32.650 33.521 -0.871 RESID 35 (V): H 8.496 8.496 8.212 0.284 RESID 36 (F): N 127.630 127.630 126.784 0.846 RESID 36 (F): HA 4.551 4.551 4.753 -0.202 RESID 36 (F): C 174.347 174.347 174.121 0.226 RESID 36 (F): CA 57.482 57.482 56.703 0.779 RESID 36 (F): CB 40.165 40.165 41.798 -1.633 RESID 36 (F): H 9.164 9.164 9.091 0.073 RESID 37 (E): N 123.516 123.516 122.313 1.203 RESID 37 (E): HA 4.470 4.470 4.510 -0.040 RESID 37 (E): C 175.954 175.954 176.348 -0.394 RESID 37 (E): CA 55.719 55.719 55.689 0.030 RESID 37 (E): CB 31.460 31.460 31.010 0.450 RESID 37 (E): H 8.455 8.455 8.608 -0.153 RESID 38 (D): N 120.395 120.395 122.222 -1.827 RESID 38 (D): HA 4.833 4.833 4.415 0.418 RESID 38 (D): C 173.920 173.920 174.744 -0.824 RESID 38 (D): CA 54.477 54.477 54.335 0.142 RESID 38 (D): CB 40.604 40.604 40.551 0.053 RESID 38 (D): H 9.602 9.602 8.526 1.076 RESID 39 (P): HA 4.680 4.680 4.677 0.003 RESID 39 (P): C 176.274 176.274 176.126 0.148 RESID 39 (P): CA 62.984 62.984 63.352 -0.368 RESID 39 (P): CB 34.400 34.400 33.413 0.987 RESID 40 (E): N 119.026 119.026 120.342 -1.316 RESID 40 (E): HA 4.728 4.728 4.680 0.048 RESID 40 (E): C 177.827 177.827 178.318 -0.491 RESID 40 (E): CA 53.970 53.970 53.948 0.022 RESID 40 (E): CB 33.400 33.400 31.479 1.921 RESID 40 (E): H 9.178 9.178 8.887 0.291 RESID 41 (L): N 123.708 123.708 123.883 -0.175 RESID 41 (L): HA 3.894 3.894 4.268 -0.374 RESID 41 (L): C 178.730 178.730 177.472 1.258 RESID 41 (L): CA 58.407 58.407 57.430 0.977 RESID 41 (L): CB 41.653 41.653 41.618 0.035 RESID 41 (L): H 9.160 9.160 8.635 0.525 RESID 42 (S): N 110.500 110.500 112.333 -1.833 RESID 42 (S): HA 4.010 4.010 4.253 -0.243 RESID 42 (S): C 176.300 176.300 175.383 0.917 RESID 42 (S): CA 61.600 61.600 60.642 0.959 RESID 42 (S): CB 62.140 62.140 62.760 -0.620 RESID 42 (S): H 8.415 8.415 8.390 0.025 RESID 43 (D): N 119.770 119.770 121.581 -1.811 RESID 43 (D): HA 4.457 4.457 4.631 -0.174 RESID 43 (D): C 176.150 176.150 176.241 -0.091 RESID 43 (D): CA 56.750 56.750 55.538 1.212 RESID 43 (D): CB 42.700 42.700 40.947 1.753 RESID 43 (D): H 7.690 7.690 8.033 -0.343 RESID 44 (W): N 118.500 118.500 121.153 -2.653 RESID 44 (W): HA 4.210 4.210 4.635 -0.425 RESID 44 (W): C 177.150 177.150 177.611 -0.461 RESID 44 (W): CA 59.387 59.387 58.306 1.081 RESID 44 (W): CB 30.310 30.310 30.538 -0.228 RESID 44 (W): H 7.464 7.464 7.337 0.127 RESID 45 (L): N 114.100 114.100 120.815 -6.715 RESID 45 (L): HA 4.175 4.175 4.054 0.121 RESID 45 (L): C 176.300 176.300 175.849 0.451 RESID 45 (L): CA 59.560 59.560 60.220 -0.660 RESID 45 (L): CB 39.220 39.220 39.318 -0.098 RESID 45 (L): H 7.550 7.550 8.291 -0.741 RESID 46 (P): HA 4.380 4.380 4.129 0.251 RESID 46 (P): C 176.799 176.799 177.629 -0.830 RESID 46 (P): CA 65.287 65.287 65.069 0.218 RESID 46 (P): CB 31.600 31.600 31.254 0.346 RESID 47 (Y): N 113.790 113.790 114.537 -0.747 RESID 47 (Y): HA 4.120 4.120 4.654 -0.534 RESID 47 (Y): C 175.730 175.730 177.609 -1.879 RESID 47 (Y): CA 59.200 59.200 57.500 1.700 RESID 47 (Y): CB 38.016 38.016 37.983 0.033 RESID 47 (Y): H 8.291 8.291 8.043 0.248 RESID 48 (Q): N 116.524 116.524 120.157 -3.633 RESID 48 (Q): HA 3.885 3.885 4.029 -0.144 RESID 48 (Q): C 174.381 174.381 176.268 -1.887 RESID 48 (Q): CA 59.826 59.826 59.205 0.621 RESID 48 (Q): CB 31.000 31.000 28.873 2.127 RESID 48 (Q): H 7.300 7.300 7.476 -0.176 RESID 49 (D): N 114.657 114.657 113.063 1.594 RESID 49 (D): HA 4.687 4.687 4.731 -0.044 RESID 49 (D): C 176.307 176.307 175.419 0.888 RESID 49 (D): CA 51.735 51.735 53.767 -2.032 RESID 49 (D): CB 40.200 40.200 41.206 -1.006 RESID 49 (D): H 7.854 7.854 8.327 -0.473 RESID 50 (K): N 123.514 123.514 118.879 4.635 RESID 50 (K): HA 4.590 4.590 4.659 -0.069 RESID 50 (K): C 172.964 172.964 175.577 -2.613 RESID 50 (K): CA 54.693 54.693 54.300 0.393 RESID 50 (K): CB 33.500 33.500 35.032 -1.532 RESID 50 (K): H 7.833 7.833 7.524 0.309 RESID 51 (Y): N 118.375 118.375 116.009 2.366 RESID 51 (Y): HA 6.055 6.055 5.715 0.340 RESID 51 (Y): C 175.875 175.875 176.430 -0.555 RESID 51 (Y): CA 56.421 56.421 55.549 0.872 RESID 51 (Y): CB 42.477 42.477 40.316 2.161 RESID 51 (Y): H 7.745 7.745 8.193 -0.448 RESID 52 (V): N 112.527 112.527 114.700 -2.173 RESID 52 (V): HA 5.500 5.500 4.970 0.530 RESID 52 (V): C 173.910 173.910 174.284 -0.374 RESID 52 (V): CA 58.696 58.696 60.768 -2.072 RESID 52 (V): CB 36.492 36.492 35.321 1.171 RESID 52 (V): H 8.673 8.673 8.390 0.283 RESID 53 (L): N 124.294 124.294 122.985 1.309 RESID 53 (L): HA 4.900 4.900 5.041 -0.141 RESID 53 (L): C 175.070 175.070 174.365 0.705 RESID 53 (L): CA 52.566 52.566 54.044 -1.478 RESID 53 (L): CB 45.230 45.230 46.479 -1.249 RESID 53 (L): H 9.137 9.137 9.137 0.000 RESID 54 (V): N 127.850 127.850 126.965 0.885 RESID 54 (V): HA 4.510 4.510 4.734 -0.224 RESID 54 (V): C 174.030 174.030 174.416 -0.386 RESID 54 (V): CA 61.825 61.825 61.011 0.814 RESID 54 (V): CB 32.691 32.691 33.504 -0.813 RESID 54 (V): H 8.619 8.619 8.903 -0.284 RESID 55 (V): N 127.181 127.181 128.277 -1.096 RESID 55 (V): HA 5.085 5.085 4.779 0.306 RESID 55 (V): C 174.942 174.942 174.697 0.245 RESID 55 (V): CA 60.069 60.069 60.616 -0.547 RESID 55 (V): CB 33.222 33.222 33.822 -0.600 RESID 55 (V): H 8.578 8.578 9.054 -0.476 RESID 56 (T): N 117.420 117.420 118.813 -1.393 RESID 56 (T): HA 5.590 5.590 5.060 0.530 RESID 56 (T): C 172.640 172.640 174.741 -2.101 RESID 56 (T): CA 59.359 59.359 59.539 -0.180 RESID 56 (T): CB 70.715 70.715 70.202 0.513 RESID 56 (T): H 8.710 8.710 8.923 -0.213 RESID 57 (S): HA 5.250 5.250 4.445 0.805 RESID 57 (S): CA 57.730 57.730 61.676 -3.946 RESID 57 (S): CB 64.500 64.500 63.672 0.828 RESID 57 (S): H 8.075 8.075 9.170 -1.095 RESID 58 (T): H 7.900 7.900 7.795 0.105 RESID 59 (T): HA 4.900 4.900 3.952 0.948 RESID 59 (T): CA 61.200 61.200 62.637 -1.437 RESID 59 (T): CB 73.400 73.400 68.017 5.383 RESID 59 (T): H 9.230 9.230 8.097 1.133 RESID 60 (G): CA 46.500 46.500 44.397 2.103 RESID 61 (Q): HA 4.406 4.406 3.704 0.702 RESID 61 (Q): C 175.950 175.950 176.051 -0.101 RESID 61 (Q): CA 55.350 55.350 56.696 -1.346 RESID 61 (Q): CB 29.160 29.160 26.571 2.589 RESID 62 (G): N 108.420 108.420 104.213 4.207 RESID 62 (G): C 173.134 173.134 173.682 -0.548 RESID 62 (G): CA 45.784 45.784 45.050 0.734 RESID 62 (G): H 8.073 8.073 8.089 -0.016 RESID 63 (D): N 118.400 118.400 119.583 -1.183 RESID 63 (D): HA 4.780 4.780 5.055 -0.275 RESID 63 (D): CA 53.296 53.296 53.340 -0.044 RESID 63 (D): CB 42.740 42.740 43.489 -0.748 RESID 63 (D): H 7.248 7.248 7.837 -0.589 RESID 64 (L): HA 4.400 4.400 4.520 -0.120 RESID 64 (L): CA 53.150 53.150 52.629 0.521 RESID 64 (L): CB 41.687 41.687 42.236 -0.549 RESID 64 (L): H 8.445 8.445 8.242 0.203 RESID 65 (P): HA 4.293 4.293 4.624 -0.331 RESID 65 (P): CA 62.344 62.344 61.881 0.463 RESID 65 (P): CB 32.480 32.480 32.813 -0.333 RESID 66 (D): N 121.200 121.200 119.083 2.117 RESID 66 (D): HA 4.260 4.260 4.384 -0.124 RESID 66 (D): CA 57.630 57.630 56.299 1.331 RESID 66 (D): CB 40.800 40.800 40.497 0.303 RESID 66 (D): H 8.605 8.605 8.647 -0.042 RESID 67 (S): HA 4.292 4.292 4.353 -0.061 RESID 67 (S): C 175.650 175.650 174.578 1.072 RESID 67 (S): CA 60.500 60.500 61.177 -0.677 RESID 67 (S): CB 63.530 63.530 63.710 -0.180 RESID 68 (I): N 120.550 120.550 120.764 -0.214 RESID 68 (I): HA 5.110 5.110 4.440 0.670 RESID 68 (I): C 174.713 174.713 176.375 -1.662 RESID 68 (I): CA 60.400 60.400 61.128 -0.728 RESID 68 (I): CB 43.240 43.240 39.095 4.145 RESID 68 (I): H 7.870 7.870 7.777 0.093 RESID 69 (V): N 125.740 125.740 123.752 1.988 RESID 69 (V): HA 3.745 3.745 3.731 0.014 RESID 69 (V): C 174.500 174.500 174.780 -0.280 RESID 69 (V): CA 68.550 68.550 69.574 -1.024 RESID 69 (V): CB 30.130 30.130 29.119 1.011 RESID 69 (V): H 7.428 7.428 8.266 -0.838 RESID 70 (P): HA 4.292 4.292 4.310 -0.018 RESID 70 (P): C 180.820 180.820 179.008 1.812 RESID 70 (P): CA 66.470 66.470 66.104 0.366 RESID 70 (P): CB 30.657 30.657 31.225 -0.568 RESID 71 (L): N 119.467 119.467 120.486 -1.019 RESID 71 (L): HA 3.845 3.845 3.987 -0.142 RESID 71 (L): C 176.489 176.489 178.051 -1.562 RESID 71 (L): CA 58.207 58.207 58.094 0.113 RESID 71 (L): CB 41.486 41.486 41.743 -0.257 RESID 71 (L): H 7.918 7.918 7.393 0.525 RESID 72 (F): N 119.361 119.361 119.348 0.013 RESID 72 (F): HA 3.145 3.145 3.329 -0.184 RESID 72 (F): C 175.968 175.968 177.157 -1.189 RESID 72 (F): CA 61.821 61.821 61.687 0.134 RESID 72 (F): CB 39.547 39.547 38.642 0.905 RESID 72 (F): H 7.903 7.903 8.608 -0.705 RESID 73 (Q): N 116.100 116.100 116.903 -0.803 RESID 73 (Q): HA 3.527 3.527 3.793 -0.266 RESID 73 (Q): C 177.871 177.871 178.712 -0.841 RESID 73 (Q): CA 58.140 58.140 58.885 -0.745 RESID 73 (Q): CB 28.147 28.147 28.099 0.048 RESID 73 (Q): H 9.042 9.042 8.904 0.138 RESID 74 (G): N 107.110 107.110 108.148 -1.038 RESID 74 (G): C 175.894 175.894 176.496 -0.602 RESID 74 (G): CA 47.280 47.280 46.746 0.534 RESID 74 (G): H 8.045 8.045 7.979 0.066 RESID 75 (I): N 123.629 123.629 122.804 0.825 RESID 75 (I): HA 3.050 3.050 3.390 -0.340 RESID 75 (I): C 178.622 178.622 177.061 1.561 RESID 75 (I): CA 65.257 65.257 64.744 0.513 RESID 75 (I): CB 37.968 37.968 37.425 0.543 RESID 75 (I): H 8.174 8.174 8.127 0.047 RESID 76 (K): N 119.363 119.363 118.508 0.855 RESID 76 (K): HA 3.305 3.305 3.807 -0.502 RESID 76 (K): C 177.909 177.909 178.098 -0.189 RESID 76 (K): CA 59.705 59.705 59.223 0.482 RESID 76 (K): CB 32.350 32.350 32.018 0.332 RESID 76 (K): H 7.600 7.600 7.517 0.083 RESID 77 (D): N 115.190 115.190 117.420 -2.230 RESID 77 (D): HA 4.482 4.482 4.638 -0.156 RESID 77 (D): C 178.825 178.825 177.901 0.924 RESID 77 (D): CA 56.280 56.280 55.674 0.606 RESID 77 (D): CB 41.190 41.190 42.031 -0.841 RESID 77 (D): H 8.482 8.482 8.240 0.242 RESID 78 (S): N 112.576 112.576 116.228 -3.652 RESID 78 (S): HA 4.728 4.728 4.386 0.342 RESID 78 (S): C 174.556 174.556 175.093 -0.537 RESID 78 (S): CA 60.045 60.045 60.596 -0.551 RESID 78 (S): CB 64.643 64.643 63.956 0.687 RESID 78 (S): H 8.273 8.273 7.939 0.334 RESID 79 (L): N 120.833 120.833 121.228 -0.395 RESID 79 (L): HA 4.815 4.815 4.382 0.433 RESID 79 (L): C 176.251 176.251 178.809 -2.558 RESID 79 (L): CA 53.960 53.960 56.488 -2.528 RESID 79 (L): CB 39.196 39.196 42.177 -2.981 RESID 79 (L): H 7.025 7.025 7.662 -0.637 RESID 80 (G): N 108.861 108.861 106.916 1.945 RESID 80 (G): C 173.623 173.623 173.663 -0.040 RESID 80 (G): CA 46.229 46.229 46.460 -0.231 RESID 80 (G): H 7.499 7.499 8.162 -0.663 RESID 81 (F): N 121.441 121.441 118.923 2.518 RESID 81 (F): HA 5.060 5.060 4.649 0.411 RESID 81 (F): C 174.411 174.411 172.520 1.891 RESID 81 (F): CA 57.211 57.211 56.924 0.287 RESID 81 (F): CB 40.620 40.620 42.069 -1.449 RESID 81 (F): H 8.018 8.018 7.385 0.633 RESID 82 (Q): N 126.480 126.480 121.289 5.191 RESID 82 (Q): HA 4.890 4.890 4.563 0.327 RESID 82 (Q): C 172.700 172.700 173.348 -0.648 RESID 82 (Q): CA 54.177 54.177 52.267 1.910 RESID 82 (Q): CB 32.600 32.600 30.674 1.926 RESID 82 (Q): H 9.588 9.588 7.214 2.374 RESID 83 (P): HA 4.373 4.373 4.392 -0.019 RESID 83 (P): C 178.163 178.163 176.674 1.489 RESID 83 (P): CA 63.691 63.691 64.005 -0.314 RESID 83 (P): CB 31.865 31.865 32.812 -0.947 RESID 84 (N): N 116.900 116.900 114.221 2.679 RESID 84 (N): HA 4.769 4.769 4.899 -0.130 RESID 84 (N): C 173.332 173.332 173.815 -0.483 RESID 84 (N): CA 52.560 52.560 52.691 -0.131 RESID 84 (N): CB 39.260 39.260 40.570 -1.310 RESID 84 (N): H 8.578 8.578 8.179 0.399 RESID 85 (L): N 124.380 124.380 123.004 1.376 RESID 85 (L): HA 4.046 4.046 4.402 -0.356 RESID 85 (L): C 175.880 175.880 175.901 -0.021 RESID 85 (L): CA 55.842 55.842 54.830 1.012 RESID 85 (L): CB 42.300 42.300 43.199 -0.899 RESID 85 (L): H 7.240 7.240 7.673 -0.433 RESID 86 (R): N 128.715 128.715 124.753 3.962 RESID 86 (R): HA 5.794 5.794 4.956 0.838 RESID 86 (R): C 175.554 175.554 174.262 1.292 RESID 86 (R): CA 54.442 54.442 54.405 0.037 RESID 86 (R): CB 32.873 32.873 34.199 -1.326 RESID 86 (R): H 7.732 7.732 8.354 -0.622 RESID 87 (Y): N 117.420 117.420 119.803 -2.383 RESID 87 (Y): HA 6.765 6.765 5.576 1.189 RESID 87 (Y): C 172.931 172.931 173.222 -0.291 RESID 87 (Y): CA 55.261 55.261 56.327 -1.066 RESID 87 (Y): CB 44.938 44.938 41.958 2.980 RESID 87 (Y): H 8.783 8.783 8.116 0.667 RESID 88 (G): N 107.765 107.765 105.654 2.111 RESID 88 (G): C 172.621 172.621 171.255 1.366 RESID 88 (G): CA 43.861 43.861 42.701 1.160 RESID 88 (G): H 8.905 8.905 8.515 0.390 RESID 89 (V): N 118.180 118.180 118.352 -0.172 RESID 89 (V): HA 5.001 5.001 4.579 0.422 RESID 89 (V): C 172.939 172.939 173.771 -0.832 RESID 89 (V): CA 60.999 60.999 60.798 0.201 RESID 89 (V): CB 36.398 36.398 35.266 1.132 RESID 89 (V): H 7.499 7.499 7.926 -0.427 RESID 90 (I): N 125.000 125.000 126.353 -1.353 RESID 90 (I): HA 4.127 4.127 4.073 0.054 RESID 90 (I): C 173.099 173.099 173.600 -0.501 RESID 90 (I): CA 60.488 60.488 60.114 0.374 RESID 90 (I): CB 40.398 40.398 39.930 0.468 RESID 90 (I): H 8.810 8.810 9.028 -0.218 RESID 91 (A): N 129.036 129.036 129.824 -0.788 RESID 91 (A): HA 5.326 5.326 5.106 0.220 RESID 91 (A): C 174.000 174.000 175.600 -1.600 RESID 91 (A): CA 49.000 49.000 49.840 -0.840 RESID 91 (A): CB 22.100 22.100 20.902 1.198 RESID 91 (A): H 9.253 9.253 8.837 0.416 RESID 92 (L): HA 4.931 4.931 5.146 -0.215 RESID 92 (L): C 177.366 177.366 176.365 1.001 RESID 92 (L): CA 54.917 54.917 54.200 0.716 RESID 92 (L): CB 43.400 43.400 46.409 -3.009 RESID 93 (G): N 110.663 110.663 107.749 2.914 RESID 93 (G): C 172.029 172.029 172.028 0.001 RESID 93 (G): CA 45.730 45.730 45.891 -0.161 RESID 93 (G): H 8.687 8.687 8.981 -0.294 RESID 94 (D): N 119.304 119.304 120.566 -1.262 RESID 94 (D): HA 5.260 5.260 5.044 0.216 RESID 94 (D): C 176.978 176.978 177.610 -0.632 RESID 94 (D): CA 53.607 53.607 52.173 1.434 RESID 94 (D): CB 43.000 43.000 41.660 1.340 RESID 94 (D): H 8.129 8.129 8.698 -0.569 RESID 95 (S): N 123.897 123.897 122.836 1.061 RESID 95 (S): HA 3.895 3.895 4.321 -0.426 RESID 95 (S): C 175.243 175.243 175.427 -0.184 RESID 95 (S): CA 60.183 60.183 59.880 0.303 RESID 95 (S): CB 61.700 61.700 62.590 -0.890 RESID 95 (S): H 8.878 8.878 8.848 0.030 RESID 96 (S): N 119.248 119.248 116.464 2.784 RESID 96 (S): HA 4.209 4.209 4.249 -0.040 RESID 96 (S): C 173.900 173.900 175.294 -1.394 RESID 96 (S): CA 60.197 60.197 59.574 0.623 RESID 96 (S): CB 63.000 63.000 63.420 -0.420 RESID 96 (S): H 9.124 9.124 8.169 0.955 RESID 97 (Y): N 120.889 120.889 120.750 0.139 RESID 97 (Y): HA 4.888 4.888 4.428 0.461 RESID 97 (Y): C 175.972 175.972 176.113 -0.141 RESID 97 (Y): CA 55.750 55.750 58.859 -3.110 RESID 97 (Y): CB 39.820 39.820 39.078 0.742 RESID 97 (Y): H 7.664 7.664 7.736 -0.072 RESID 98 (V): N 116.952 116.952 119.709 -2.757 RESID 98 (V): HA 4.060 4.060 3.924 0.136 RESID 98 (V): C 175.969 175.969 176.187 -0.218 RESID 98 (V): CA 62.840 62.840 62.596 0.244 RESID 98 (V): CB 32.600 32.600 32.663 -0.064 RESID 98 (V): H 7.970 7.970 8.249 -0.279 RESID 99 (N): N 118.156 118.156 116.814 1.342 RESID 99 (N): HA 4.511 4.511 4.395 0.116 RESID 99 (N): C 174.329 174.329 176.138 -1.809 RESID 99 (N): CA 53.031 53.031 54.331 -1.300 RESID 99 (N): CB 37.238 37.238 36.484 0.754 RESID 99 (N): H 8.296 8.296 8.719 -0.423 RESID 100 (F): N 118.649 118.649 119.181 -0.532 RESID 100 (F): HA 4.415 4.415 4.006 0.409 RESID 100 (F): C 174.400 174.400 175.379 -0.979 RESID 100 (F): CA 58.190 58.190 61.235 -3.045 RESID 100 (F): CB 39.679 39.679 38.098 1.581 RESID 100 (F): H 7.855 7.855 8.405 -0.550 RESID 101 (C): HA 3.585 3.585 4.172 -0.587 RESID 101 (C): CA 62.740 62.740 57.910 4.830 RESID 101 (C): CB 26.000 26.000 27.037 -1.037 RESID 101 (C): H 9.240 9.240 7.929 1.311 RESID 102 (N): HA 4.220 4.220 4.404 -0.184 RESID 102 (N): CA 57.200 57.200 56.090 1.110 RESID 102 (N): CB 38.600 38.600 38.422 0.178 RESID 102 (N): H 8.300 8.300 8.362 -0.062 RESID 103 (G): C 175.690 175.690 176.031 -0.341 RESID 103 (G): CA 47.350 47.350 46.809 0.541 RESID 104 (G): N 106.150 106.150 109.017 -2.867 RESID 104 (G): C 174.570 174.570 176.063 -1.493 RESID 104 (G): CA 47.350 47.350 46.084 1.266 RESID 104 (G): H 7.108 7.108 7.613 -0.505 RESID 105 (K): N 120.732 120.732 122.134 -1.402 RESID 105 (K): HA 3.937 3.937 3.934 0.003 RESID 105 (K): C 179.706 179.706 178.962 0.744 RESID 105 (K): CA 60.308 60.308 59.895 0.413 RESID 105 (K): CB 31.797 31.797 32.188 -0.391 RESID 105 (K): H 7.708 7.708 7.412 0.296 RESID 106 (Q): N 119.087 119.087 118.432 0.655 RESID 106 (Q): HA 4.142 4.142 4.106 0.036 RESID 106 (Q): C 179.418 179.418 178.652 0.766 RESID 106 (Q): CA 58.875 58.875 59.384 -0.509 RESID 106 (Q): CB 28.759 28.759 28.714 0.045 RESID 106 (Q): H 8.738 8.738 8.613 0.125 RESID 107 (F): N 123.088 123.088 118.504 4.584 RESID 107 (F): HA 4.250 4.250 4.344 -0.094 RESID 107 (F): C 178.403 178.403 177.925 0.478 RESID 107 (F): CA 62.185 62.185 61.683 0.502 RESID 107 (F): CB 39.451 39.451 39.021 0.430 RESID 107 (F): H 7.922 7.922 7.640 0.282 RESID 108 (D): N 117.118 117.118 120.530 -3.412 RESID 108 (D): HA 4.374 4.374 4.544 -0.170 RESID 108 (D): C 176.973 176.973 178.088 -1.115 RESID 108 (D): CA 58.429 58.429 57.970 0.459 RESID 108 (D): CB 44.123 44.123 40.980 3.143 RESID 108 (D): H 8.305 8.305 8.333 -0.028 RESID 109 (A): N 118.590 118.590 122.374 -3.784 RESID 109 (A): HA 4.050 4.050 4.100 -0.050 RESID 109 (A): C 180.430 180.430 179.737 0.693 RESID 109 (A): CA 55.196 55.196 55.041 0.155 RESID 109 (A): CB 18.107 18.107 18.369 -0.262 RESID 109 (A): H 8.332 8.332 8.202 0.130 RESID 110 (L): N 120.402 120.402 120.285 0.117 RESID 110 (L): HA 4.085 4.085 4.060 0.025 RESID 110 (L): C 177.801 177.801 179.014 -1.213 RESID 110 (L): CA 57.640 57.640 57.496 0.144 RESID 110 (L): CB 41.756 41.756 41.034 0.722 RESID 110 (L): H 7.868 7.868 7.588 0.280 RESID 111 (L): N 116.945 116.945 117.399 -0.454 RESID 111 (L): HA 3.718 3.718 3.789 -0.071 RESID 111 (L): C 179.838 179.838 179.437 0.401 RESID 111 (L): CA 57.965 57.965 57.765 0.200 RESID 111 (L): CB 38.860 38.860 41.333 -2.473 RESID 111 (L): H 7.704 7.704 7.618 0.086 RESID 112 (Q): N 118.484 118.484 116.727 1.757 RESID 112 (Q): HA 4.141 4.141 4.121 0.020 RESID 112 (Q): C 181.218 181.218 178.079 3.139 RESID 112 (Q): CA 58.966 58.966 57.552 1.414 RESID 112 (Q): CB 29.260 29.260 28.181 1.079 RESID 112 (Q): H 8.441 8.441 8.035 0.406 RESID 113 (E): N 122.905 122.905 117.580 5.325 RESID 113 (E): HA 4.181 4.181 4.141 0.040 RESID 113 (E): C 178.001 178.001 177.331 0.670 RESID 113 (E): CA 58.985 58.985 57.957 1.028 RESID 113 (E): CB 29.270 29.270 29.494 -0.224 RESID 113 (E): H 8.305 8.305 7.897 0.408 RESID 114 (Q): N 117.332 117.332 118.642 -1.310 RESID 114 (Q): HA 4.595 4.595 4.317 0.278 RESID 114 (Q): C 174.538 174.538 176.778 -2.240 RESID 114 (Q): CA 56.417 56.417 57.212 -0.794 RESID 114 (Q): CB 25.830 25.830 30.476 -4.646 RESID 114 (Q): H 7.520 7.520 7.502 0.018 RESID 115 (S): N 109.100 109.100 110.093 -0.993 RESID 115 (S): HA 4.200 4.200 4.456 -0.256 RESID 115 (S): C 172.302 172.302 173.107 -0.805 RESID 115 (S): CA 60.400 60.400 58.516 1.885 RESID 115 (S): CB 61.325 61.325 65.051 -3.726 RESID 115 (S): H 7.950 7.950 8.013 -0.063 RESID 116 (A): N 121.059 121.059 124.639 -3.580 RESID 116 (A): HA 4.794 4.794 4.313 0.481 RESID 116 (A): C 176.774 176.774 176.129 0.645 RESID 116 (A): CA 51.690 51.690 51.886 -0.196 RESID 116 (A): CB 21.365 21.365 20.473 0.892 RESID 116 (A): H 7.813 7.813 7.922 -0.109 RESID 117 (Q): N 118.000 118.000 119.257 -1.257 RESID 117 (Q): HA 4.618 4.618 4.600 0.018 RESID 117 (Q): C 173.769 173.769 174.845 -1.076 RESID 117 (Q): CA 54.556 54.556 54.981 -0.425 RESID 117 (Q): CB 30.735 30.735 30.816 -0.081 RESID 117 (Q): H 8.591 8.591 8.314 0.277 RESID 118 (R): N 127.947 127.947 120.251 7.696 RESID 118 (R): HA 3.308 3.308 5.022 -1.714 RESID 118 (R): C 176.758 176.758 175.370 1.388 RESID 118 (R): CA 56.186 56.186 54.470 1.716 RESID 118 (R): CB 30.310 30.310 33.805 -3.495 RESID 118 (R): H 8.659 8.659 8.447 0.212 RESID 119 (V): N 131.939 131.939 123.239 8.700 RESID 119 (V): HA 4.113 4.113 4.315 -0.202 RESID 119 (V): C 176.775 176.775 176.353 0.422 RESID 119 (V): CA 62.174 62.174 61.430 0.744 RESID 119 (V): CB 32.394 32.394 33.262 -0.868 RESID 119 (V): H 9.520 9.520 9.051 0.469 RESID 120 (G): N 116.074 116.074 115.390 0.684 RESID 120 (G): C 172.757 172.757 173.986 -1.229 RESID 120 (G): CA 43.898 43.898 45.844 -1.946 RESID 120 (G): H 8.755 8.755 8.651 0.104 RESID 121 (E): N 118.754 118.754 119.367 -0.613 RESID 121 (E): HA 4.666 4.666 4.972 -0.306 RESID 121 (E): C 177.419 177.419 175.545 1.874 RESID 121 (E): CA 54.491 54.491 55.249 -0.758 RESID 121 (E): CB 31.498 31.498 32.330 -0.832 RESID 121 (E): H 8.594 8.594 8.791 -0.197 RESID 122 (M): N 122.642 122.642 116.642 6.000 RESID 122 (M): HA 4.415 4.415 5.046 -0.631 RESID 122 (M): C 175.351 175.351 174.833 0.518 RESID 122 (M): CA 57.024 57.024 53.223 3.801 RESID 122 (M): CB 34.210 34.210 35.667 -1.457 RESID 122 (M): H 8.892 8.892 8.143 0.749 RESID 123 (L): N 129.535 129.535 122.230 7.305 RESID 123 (L): HA 4.350 4.350 4.291 0.059 RESID 123 (L): C 173.124 173.124 174.013 -0.889 RESID 123 (L): CA 53.739 53.739 52.796 0.943 RESID 123 (L): CB 41.078 41.078 42.553 -1.474 RESID 123 (L): H 7.868 7.868 7.765 0.103 RESID 124 (L): N 127.120 127.120 125.357 1.763 RESID 124 (L): HA 5.055 5.055 4.737 0.318 RESID 124 (L): C 176.379 176.379 176.065 0.314 RESID 124 (L): CA 53.550 53.550 53.203 0.347 RESID 124 (L): CB 41.378 41.378 42.893 -1.515 RESID 124 (L): H 8.346 8.346 8.140 0.206 RESID 125 (I): N 124.337 124.337 124.737 -0.400 RESID 125 (I): HA 4.180 4.180 4.337 -0.157 RESID 125 (I): C 174.303 174.303 174.570 -0.267 RESID 125 (I): CA 61.100 61.100 60.322 0.778 RESID 125 (I): CB 39.943 39.943 41.286 -1.343 RESID 125 (I): H 8.974 8.974 8.731 0.243 RESID 126 (D): N 127.113 127.113 127.502 -0.389 RESID 126 (D): HA 5.115 5.115 5.512 -0.397 RESID 126 (D): C 176.766 176.766 176.666 0.100 RESID 126 (D): CA 51.847 51.847 51.627 0.220 RESID 126 (D): CB 41.100 41.100 40.081 1.020 RESID 126 (D): H 9.397 9.397 8.844 0.553 RESID 127 (A): N 131.178 131.178 128.706 2.472 RESID 127 (A): HA 4.316 4.316 4.400 -0.084 RESID 127 (A): C 178.530 178.530 178.753 -0.223 RESID 127 (A): CA 53.847 53.847 54.171 -0.324 RESID 127 (A): CB 18.792 18.792 18.748 0.044 RESID 127 (A): H 9.696 9.696 8.915 0.781 RESID 128 (S): N 112.064 112.064 112.413 -0.349 RESID 128 (S): HA 4.224 4.224 4.213 0.011 RESID 128 (S): C 175.000 175.000 175.779 -0.779 RESID 128 (S): CA 61.246 61.246 60.782 0.463 RESID 128 (S): CB 63.310 63.310 63.419 -0.109 RESID 128 (S): H 8.373 8.373 8.209 0.164 RESID 129 (E): N 119.468 119.468 118.277 1.191 RESID 129 (E): HA 4.400 4.400 4.438 -0.038 RESID 129 (E): C 175.947 175.947 175.896 0.051 RESID 129 (E): CA 56.415 56.415 56.858 -0.443 RESID 129 (E): CB 31.730 31.730 32.095 -0.365 RESID 129 (E): H 7.267 7.267 7.755 -0.488 RESID 130 (N): N 115.968 115.968 118.753 -2.785 RESID 130 (N): HA 5.166 5.166 5.127 0.039 RESID 130 (N): C 172.000 172.000 173.979 -1.979 RESID 130 (N): CA 50.223 50.223 50.615 -0.392 RESID 130 (N): CB 39.666 39.666 39.886 -0.220 RESID 130 (N): H 8.072 8.072 8.283 -0.211 RESID 131 (P): HA 4.550 4.550 4.490 0.060 RESID 131 (P): C 176.400 176.400 176.102 0.298 RESID 131 (P): CA 63.500 63.500 63.772 -0.272 RESID 131 (P): CB 32.300 32.300 31.609 0.691 RESID 132 (E): N 119.000 119.000 119.079 -0.079 RESID 132 (E): HA 5.020 5.020 4.791 0.229 RESID 132 (E): C 174.200 174.200 175.192 -0.992 RESID 132 (E): CA 53.000 53.000 53.139 -0.139 RESID 132 (E): CB 29.700 29.700 29.325 0.375 RESID 132 (E): H 7.690 7.690 8.077 -0.387 RESID 133 (P): HA 4.000 4.000 4.218 -0.218 RESID 133 (P): C 177.391 177.391 178.177 -0.786 RESID 133 (P): CA 65.469 65.469 65.055 0.414 RESID 133 (P): CB 32.145 32.145 31.929 0.216 RESID 134 (E): N 122.846 122.846 118.215 4.631 RESID 134 (E): HA 5.220 5.220 4.227 0.993 RESID 134 (E): C 178.385 178.385 178.909 -0.524 RESID 134 (E): CA 57.592 57.592 59.146 -1.554 RESID 134 (E): CB 26.590 26.590 28.737 -2.147 RESID 134 (E): H 10.707 10.707 8.893 1.814 RESID 135 (T): N 113.016 113.016 111.374 1.642 RESID 135 (T): HA 4.182 4.182 4.149 0.033 RESID 135 (T): C 176.460 176.460 175.777 0.683 RESID 135 (T): CA 64.752 64.752 64.972 -0.221 RESID 135 (T): CB 69.248 69.248 68.861 0.388 RESID 135 (T): H 8.168 8.168 8.328 -0.160 RESID 136 (E): N 118.978 118.978 121.731 -2.753 RESID 136 (E): HA 4.564 4.564 4.415 0.149 RESID 136 (E): C 178.370 178.370 178.600 -0.230 RESID 136 (E): CA 56.913 56.913 58.240 -1.327 RESID 136 (E): CB 32.100 32.100 30.224 1.876 RESID 136 (E): H 7.680 7.680 7.811 -0.131 RESID 137 (S): N 116.501 116.501 115.506 0.995 RESID 137 (S): HA 4.033 4.033 4.268 -0.235 RESID 137 (S): C 175.670 175.670 176.679 -1.009 RESID 137 (S): CA 62.330 62.330 61.751 0.579 RESID 137 (S): CB 61.380 61.380 63.173 -1.793 RESID 137 (S): H 8.824 8.824 8.165 0.659 RESID 138 (N): N 123.517 123.517 121.727 1.790 RESID 138 (N): HA 4.591 4.591 4.696 -0.105 RESID 138 (N): C 175.700 175.700 175.085 0.615 RESID 138 (N): CA 57.486 57.486 57.129 0.357 RESID 138 (N): CB 34.253 34.253 36.744 -2.491 RESID 138 (N): H 8.564 8.564 8.506 0.058 RESID 139 (P): HA 4.455 4.455 4.399 0.056 RESID 139 (P): C 180.033 180.033 178.834 1.199 RESID 139 (P): CA 65.610 65.610 65.308 0.302 RESID 139 (P): CB 30.536 30.536 31.265 -0.729 RESID 140 (W): N 119.700 119.700 121.682 -1.982 RESID 140 (W): HA 4.333 4.333 4.433 -0.100 RESID 140 (W): C 179.195 179.195 177.848 1.347 RESID 140 (W): CA 62.180 62.180 62.365 -0.185 RESID 140 (W): CB 30.751 30.751 29.667 1.084 RESID 140 (W): H 7.057 7.057 7.653 -0.596 RESID 141 (V): N 122.879 122.879 119.135 3.744 RESID 141 (V): HA 3.736 3.736 3.682 0.054 RESID 141 (V): C 177.416 177.416 178.456 -1.040 RESID 141 (V): CA 66.716 66.716 67.191 -0.475 RESID 141 (V): CB 31.432 31.432 31.716 -0.284 RESID 141 (V): H 9.629 9.629 8.825 0.804 RESID 142 (E): N 119.965 119.965 120.169 -0.204 RESID 142 (E): HA 3.732 3.732 3.926 -0.194 RESID 142 (E): C 178.800 178.800 178.246 0.554 RESID 142 (E): CA 59.332 59.332 59.895 -0.563 RESID 142 (E): CB 29.560 29.560 29.785 -0.225 RESID 142 (E): H 8.551 8.551 8.291 0.260 RESID 143 (H): N 115.364 115.364 119.628 -4.264 RESID 143 (H): HA 4.290 4.290 4.198 0.092 RESID 143 (H): C 177.840 177.840 176.805 1.035 RESID 143 (H): CA 59.363 59.363 59.644 -0.281 RESID 143 (H): CB 29.362 29.362 29.815 -0.453 RESID 143 (H): H 7.380 7.380 7.923 -0.543 RESID 144 (W): N 126.680 126.680 121.160 5.520 RESID 144 (W): HA 3.334 3.334 3.865 -0.531 RESID 144 (W): C 178.200 178.200 178.503 -0.303 RESID 144 (W): CA 62.960 62.960 60.833 2.127 RESID 144 (W): CB 28.525 28.525 28.535 -0.010 RESID 144 (W): H 9.215 9.215 8.545 0.670 RESID 145 (G): N 100.130 100.130 105.428 -5.298 RESID 145 (G): C 177.391 177.391 175.344 2.047 RESID 145 (G): CA 46.760 46.760 47.325 -0.565 RESID 145 (G): H 8.834 8.834 8.544 0.290 RESID 146 (T): N 110.831 110.831 113.958 -3.127 RESID 146 (T): HA 4.319 4.319 4.019 0.300 RESID 146 (T): C 175.574 175.574 175.626 -0.052 RESID 146 (T): CA 63.260 63.260 63.998 -0.738 RESID 146 (T): CB 69.660 69.660 68.355 1.305 RESID 146 (T): H 7.594 7.594 7.411 0.183 RESID 147 (L): N 120.678 120.678 119.612 1.066 RESID 147 (L): HA 4.058 4.058 4.067 -0.009 RESID 147 (L): C 177.176 177.176 176.398 0.778 RESID 147 (L): CA 54.314 54.314 55.462 -1.148 RESID 147 (L): CB 41.228 41.228 41.309 -0.081 RESID 147 (L): H 7.458 7.458 7.358 0.100 RESID 148 (L): N 117.062 117.062 118.488 -1.426 RESID 148 (L): HA 3.718 3.718 4.028 -0.310 RESID 148 (L): C 175.570 175.570 176.637 -1.067 RESID 148 (L): CA 53.951 53.951 53.845 0.106 RESID 148 (L): CB 39.600 39.600 41.232 -1.632 RESID 148 (L): H 6.482 6.482 6.863 -0.381 N HA C CA CB H RESID 3 (E): 2.310 0.109 -0.435 0.484 -0.760 0.266 RESID 4 (I): -4.390 0.434 0.545 -0.338 3.248 0.050 RESID 5 (G): 4.507 ----- -1.539 0.371 ----- 0.283 RESID 6 (I): 0.971 0.118 -0.506 -0.555 -1.875 -0.113 RESID 7 (F): -0.202 -0.494 -0.090 1.735 0.612 -0.640 RESID 8 (V): 2.181 -0.014 0.482 1.010 0.353 0.791 RESID 9 (G): 0.547 ----- 1.116 1.208 ----- 0.574 RESID 12 (Y): ----- 0.159 0.069 -0.578 -1.939 ----- RESID 13 (G): -0.452 ----- 2.732 1.116 ----- 0.789 RESID 17 (L): ----- 0.071 1.165 0.479 -0.049 ----- RESID 18 (V): 0.002 -0.310 0.170 1.053 0.745 -0.420 RESID 19 (A): 0.500 -0.168 -1.286 0.056 1.779 0.096 RESID 20 (E): 0.965 -0.002 1.686 0.750 -0.046 0.753 RESID 21 (E): 1.195 -0.007 0.515 -0.022 0.297 0.430 RESID 22 (A): -0.911 -0.001 -0.535 -1.043 -0.460 -0.350 RESID 23 (E): -0.591 -0.616 -0.192 0.636 -0.507 0.376 RESID 24 (A): 0.112 -0.081 1.208 0.437 -0.610 -0.277 RESID 25 (I): 0.919 -0.090 0.543 -0.805 0.780 -0.741 RESID 26 (L): -1.563 0.036 0.169 -0.564 -0.120 0.076 RESID 27 (T): 1.928 0.282 2.662 -0.510 -0.269 0.389 RESID 28 (A): 3.888 0.076 -0.124 0.707 -0.647 0.012 RESID 29 (Q): -0.490 -0.029 -0.431 -0.144 -0.359 -0.933 RESID 30 (G): -1.145 ----- 1.663 -0.074 ----- 0.161 RESID 31 (H): 1.329 -0.103 -0.340 1.772 0.093 -0.654 RESID 32 (K): -0.766 0.231 -0.912 0.003 2.650 -0.138 RESID 33 (A): 4.412 0.601 -1.401 -1.444 1.679 0.744 RESID 34 (T): -0.140 -0.216 -1.291 0.994 -0.616 -1.072 RESID 35 (V): 1.629 -0.360 0.550 1.451 -0.871 0.284 RESID 36 (F): 0.846 -0.202 0.226 0.779 -1.633 0.073 RESID 37 (E): 1.203 -0.040 -0.394 0.030 0.450 -0.153 RESID 38 (D): -1.827 0.418 -0.824 0.142 0.053 1.076 RESID 39 (P): ----- 0.003 0.148 -0.368 0.987 ----- RESID 40 (E): -1.316 0.048 -0.491 0.022 1.921 0.291 RESID 41 (L): -0.175 -0.374 1.258 0.977 0.035 0.525 RESID 42 (S): -1.833 -0.243 0.917 0.959 -0.620 0.025 RESID 43 (D): -1.811 -0.174 -0.091 1.212 1.753 -0.343 RESID 44 (W): -2.653 -0.425 -0.461 1.081 -0.228 0.127 RESID 45 (L): -6.715 0.121 0.451 -0.660 -0.098 -0.741 RESID 46 (P): ----- 0.251 -0.830 0.218 0.346 ----- RESID 47 (Y): -0.747 -0.534 -1.879 1.700 0.033 0.248 RESID 48 (Q): -3.633 -0.144 -1.887 0.621 2.127 -0.176 RESID 49 (D): 1.594 -0.044 0.888 -2.032 -1.006 -0.473 RESID 50 (K): 4.635 -0.069 -2.613 0.393 -1.532 0.309 RESID 51 (Y): 2.366 0.340 -0.555 0.872 2.161 -0.448 RESID 52 (V): -2.173 0.530 -0.374 -2.072 1.171 0.283 RESID 53 (L): 1.309 -0.141 0.705 -1.478 -1.249 0.000 RESID 54 (V): 0.885 -0.224 -0.386 0.814 -0.813 -0.284 RESID 55 (V): -1.096 0.306 0.245 -0.547 -0.600 -0.476 RESID 56 (T): -1.393 0.530 -2.101 -0.180 0.513 -0.213 RESID 57 (S): ----- 0.805 ----- -3.946 0.828 -1.095 RESID 58 (T): ----- ----- ----- ----- ----- 0.105 RESID 59 (T): ----- 0.948 ----- -1.437 5.383 1.133 RESID 60 (G): ----- ----- ----- 2.103 ----- ----- RESID 61 (Q): ----- 0.702 -0.101 -1.346 2.589 ----- RESID 62 (G): 4.207 ----- -0.548 0.734 ----- -0.016 RESID 63 (D): -1.183 -0.275 ----- -0.044 -0.748 -0.589 RESID 64 (L): ----- -0.120 ----- 0.521 -0.549 0.203 RESID 65 (P): ----- -0.331 ----- 0.463 -0.333 ----- RESID 66 (D): 2.117 -0.124 ----- 1.331 0.303 -0.042 RESID 67 (S): ----- -0.061 1.072 -0.677 -0.180 ----- RESID 68 (I): -0.214 0.670 -1.662 -0.728 4.145 0.093 RESID 69 (V): 1.988 0.014 -0.280 -1.024 1.011 -0.838 RESID 70 (P): ----- -0.018 1.812 0.366 -0.568 ----- RESID 71 (L): -1.019 -0.142 -1.562 0.113 -0.257 0.525 RESID 72 (F): 0.013 -0.184 -1.189 0.134 0.905 -0.705 RESID 73 (Q): -0.803 -0.266 -0.841 -0.745 0.048 0.138 RESID 74 (G): -1.038 ----- -0.602 0.534 ----- 0.066 RESID 75 (I): 0.825 -0.340 1.561 0.513 0.543 0.047 RESID 76 (K): 0.855 -0.502 -0.189 0.482 0.332 0.083 RESID 77 (D): -2.230 -0.156 0.924 0.606 -0.841 0.242 RESID 78 (S): -3.652 0.342 -0.537 -0.551 0.687 0.334 RESID 79 (L): -0.395 0.433 -2.558 -2.528 -2.981 -0.637 RESID 80 (G): 1.945 ----- -0.040 -0.231 ----- -0.663 RESID 81 (F): 2.518 0.411 1.891 0.287 -1.449 0.633 RESID 82 (Q): 5.191 0.327 -0.648 1.910 1.926 2.374 RESID 83 (P): ----- -0.019 1.489 -0.314 -0.947 ----- RESID 84 (N): 2.679 -0.130 -0.483 -0.131 -1.310 0.399 RESID 85 (L): 1.376 -0.356 -0.021 1.012 -0.899 -0.433 RESID 86 (R): 3.962 0.838 1.292 0.037 -1.326 -0.622 RESID 87 (Y): -2.383 1.189 -0.291 -1.066 2.980 0.667 RESID 88 (G): 2.111 ----- 1.366 1.160 ----- 0.390 RESID 89 (V): -0.172 0.422 -0.832 0.201 1.132 -0.427 RESID 90 (I): -1.353 0.054 -0.501 0.374 0.468 -0.218 RESID 91 (A): -0.788 0.220 -1.600 -0.840 1.198 0.416 RESID 92 (L): ----- -0.215 1.001 0.716 -3.009 ----- RESID 93 (G): 2.914 ----- 0.001 -0.161 ----- -0.294 RESID 94 (D): -1.262 0.216 -0.632 1.434 1.340 -0.569 RESID 95 (S): 1.061 -0.426 -0.184 0.303 -0.890 0.030 RESID 96 (S): 2.784 -0.040 -1.394 0.623 -0.420 0.955 RESID 97 (Y): 0.139 0.461 -0.141 -3.110 0.742 -0.072 RESID 98 (V): -2.757 0.136 -0.218 0.244 -0.064 -0.279 RESID 99 (N): 1.342 0.116 -1.809 -1.300 0.754 -0.423 RESID 100 (F): -0.532 0.409 -0.979 -3.045 1.581 -0.550 RESID 101 (C): ----- -0.587 ----- 4.830 -1.037 1.311 RESID 102 (N): ----- -0.184 ----- 1.110 0.178 -0.062 RESID 103 (G): ----- ----- -0.341 0.541 ----- ----- RESID 104 (G): -2.867 ----- -1.493 1.266 ----- -0.505 RESID 105 (K): -1.402 0.003 0.744 0.413 -0.391 0.296 RESID 106 (Q): 0.655 0.036 0.766 -0.509 0.045 0.125 RESID 107 (F): 4.584 -0.094 0.478 0.502 0.430 0.282 RESID 108 (D): -3.412 -0.170 -1.115 0.459 3.143 -0.028 RESID 109 (A): -3.784 -0.050 0.693 0.155 -0.262 0.130 RESID 110 (L): 0.117 0.025 -1.213 0.144 0.722 0.280 RESID 111 (L): -0.454 -0.071 0.401 0.200 -2.473 0.086 RESID 112 (Q): 1.757 0.020 3.139 1.414 1.079 0.406 RESID 113 (E): 5.325 0.040 0.670 1.028 -0.224 0.408 RESID 114 (Q): -1.310 0.278 -2.240 -0.794 -4.646 0.018 RESID 115 (S): -0.993 -0.256 -0.805 1.885 -3.726 -0.063 RESID 116 (A): -3.580 0.481 0.645 -0.196 0.892 -0.109 RESID 117 (Q): -1.257 0.018 -1.076 -0.425 -0.081 0.277 RESID 118 (R): 7.696 -1.714 1.388 1.716 -3.495 0.212 RESID 119 (V): 8.700 -0.202 0.422 0.744 -0.868 0.469 RESID 120 (G): 0.684 ----- -1.229 -1.946 ----- 0.104 RESID 121 (E): -0.613 -0.306 1.874 -0.758 -0.832 -0.197 RESID 122 (M): 6.000 -0.631 0.518 3.801 -1.457 0.749 RESID 123 (L): 7.305 0.059 -0.889 0.943 -1.474 0.103 RESID 124 (L): 1.763 0.318 0.314 0.347 -1.515 0.206 RESID 125 (I): -0.400 -0.157 -0.267 0.778 -1.343 0.243 RESID 126 (D): -0.389 -0.397 0.100 0.220 1.020 0.553 RESID 127 (A): 2.472 -0.084 -0.223 -0.324 0.044 0.781 RESID 128 (S): -0.349 0.011 -0.779 0.463 -0.109 0.164 RESID 129 (E): 1.191 -0.038 0.051 -0.443 -0.365 -0.488 RESID 130 (N): -2.785 0.039 -1.979 -0.392 -0.220 -0.211 RESID 131 (P): ----- 0.060 0.298 -0.272 0.691 ----- RESID 132 (E): -0.079 0.229 -0.992 -0.139 0.375 -0.387 RESID 133 (P): ----- -0.218 -0.786 0.414 0.216 ----- RESID 134 (E): 4.631 0.993 -0.524 -1.554 -2.147 1.814 RESID 135 (T): 1.642 0.033 0.683 -0.221 0.388 -0.160 RESID 136 (E): -2.753 0.149 -0.230 -1.327 1.876 -0.131 RESID 137 (S): 0.995 -0.235 -1.009 0.579 -1.793 0.659 RESID 138 (N): 1.790 -0.105 0.615 0.357 -2.491 0.058 RESID 139 (P): ----- 0.056 1.199 0.302 -0.729 ----- RESID 140 (W): -1.982 -0.100 1.347 -0.185 1.084 -0.596 RESID 141 (V): 3.744 0.054 -1.040 -0.475 -0.284 0.804 RESID 142 (E): -0.204 -0.194 0.554 -0.563 -0.225 0.260 RESID 143 (H): -4.264 0.092 1.035 -0.281 -0.453 -0.543 RESID 144 (W): 5.520 -0.531 -0.303 2.127 -0.010 0.670 RESID 145 (G): -5.298 ----- 2.047 -0.565 ----- 0.290 RESID 146 (T): -3.127 0.300 -0.052 -0.738 1.305 0.183 RESID 147 (L): 1.066 -0.009 0.778 -1.148 -0.081 0.100 RESID 148 (L): -1.426 -0.310 -1.067 0.106 -1.632 -0.381 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 120 Average Difference: -0.395 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 154 Average Difference: -0.021 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 132 Average Difference: 0.073 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 141 Average Difference: -0.119 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 127 Average Difference: 0.032 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 126 Average Difference: -0.071 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.831 -0.602 RESID 2 (A): C 173.315 173.315 175.602 -2.287 RESID 2 (A): CA 51.580 51.580 51.561 0.019 RESID 2 (A): CB 20.223 20.223 21.256 -1.033 RESID 3 (E): N 121.874 121.874 122.473 -0.599 RESID 3 (E): HA 5.274 5.274 5.526 -0.252 RESID 3 (E): C 174.545 174.545 175.114 -0.569 RESID 3 (E): CA 55.850 55.850 55.284 0.566 RESID 3 (E): CB 31.720 31.720 32.980 -1.260 RESID 3 (E): H 8.696 8.696 8.677 0.019 RESID 4 (I): N 120.672 120.672 125.005 -4.333 RESID 4 (I): HA 5.109 5.109 4.656 0.453 RESID 4 (I): C 175.463 175.463 174.871 0.592 RESID 4 (I): CA 59.833 59.833 60.109 -0.276 RESID 4 (I): CB 43.670 43.670 40.076 3.594 RESID 4 (I): H 8.860 8.860 9.216 -0.356 RESID 5 (G): N 119.310 119.310 114.809 4.501 RESID 5 (G): C 171.260 171.260 173.000 -1.740 RESID 5 (G): CA 43.820 43.820 43.671 0.149 RESID 5 (G): H 8.469 8.469 8.001 0.468 RESID 6 (I): N 126.915 126.915 126.209 0.706 RESID 6 (I): HA 5.190 5.190 5.097 0.093 RESID 6 (I): C 173.901 173.901 174.491 -0.590 RESID 6 (I): CA 60.000 60.000 60.687 -0.687 RESID 6 (I): CB 38.000 38.000 39.920 -1.920 RESID 6 (I): H 9.056 9.056 9.193 -0.137 RESID 7 (F): N 127.354 127.354 127.622 -0.268 RESID 7 (F): HA 4.512 4.512 5.069 -0.557 RESID 7 (F): C 174.230 174.230 174.351 -0.121 RESID 7 (F): CA 58.410 58.410 56.512 1.898 RESID 7 (F): CB 41.728 41.728 41.176 0.552 RESID 7 (F): H 8.960 8.960 9.589 -0.629 RESID 8 (V): N 127.270 127.270 125.424 1.846 RESID 8 (V): HA 5.060 5.060 5.201 -0.141 RESID 8 (V): C 175.450 175.450 174.644 0.806 RESID 8 (V): CA 61.200 61.200 59.937 1.263 RESID 8 (V): CB 34.437 34.437 34.135 0.302 RESID 8 (V): H 8.581 8.581 7.917 0.664 RESID 9 (G): N 115.000 115.000 115.868 -0.868 RESID 9 (G): C 173.150 173.150 172.100 1.050 RESID 9 (G): CA 45.000 45.000 44.187 0.813 RESID 9 (G): H 9.393 9.393 9.014 0.379 RESID 12 (Y): HA 4.695 4.695 4.591 0.104 RESID 12 (Y): C 176.560 176.560 177.937 -1.377 RESID 12 (Y): CA 57.750 57.750 57.237 0.513 RESID 12 (Y): CB 38.000 38.000 38.317 -0.317 RESID 13 (G): N 109.870 109.870 107.879 1.991 RESID 13 (G): C 175.930 175.930 176.207 -0.277 RESID 13 (G): CA 46.000 46.000 46.689 -0.689 RESID 13 (G): H 8.500 8.500 8.314 0.186 RESID 17 (L): HA 4.230 4.230 4.019 0.211 RESID 17 (L): C 179.210 179.210 178.386 0.824 RESID 17 (L): CA 58.400 58.400 58.017 0.383 RESID 17 (L): CB 41.300 41.300 41.087 0.213 RESID 18 (V): N 117.231 117.231 118.058 -0.827 RESID 18 (V): HA 3.323 3.323 3.690 -0.367 RESID 18 (V): C 178.460 178.460 178.066 0.394 RESID 18 (V): CA 66.866 66.866 66.705 0.161 RESID 18 (V): CB 31.460 31.460 30.922 0.538 RESID 18 (V): H 7.645 7.645 7.649 -0.004 RESID 19 (A): N 121.820 121.820 122.300 -0.480 RESID 19 (A): HA 3.816 3.816 4.000 -0.184 RESID 19 (A): C 178.180 178.180 179.704 -1.524 RESID 19 (A): CA 55.576 55.576 55.363 0.213 RESID 19 (A): CB 20.000 20.000 18.006 1.994 RESID 19 (A): H 8.010 8.010 7.614 0.396 RESID 20 (E): N 118.960 118.960 118.248 0.712 RESID 20 (E): HA 4.016 4.016 3.984 0.032 RESID 20 (E): C 180.950 180.950 179.398 1.552 RESID 20 (E): CA 59.666 59.666 59.085 0.581 RESID 20 (E): CB 29.300 29.300 29.294 0.006 RESID 20 (E): H 8.700 8.700 8.136 0.564 RESID 21 (E): N 121.371 121.371 119.519 1.852 RESID 21 (E): HA 4.044 4.044 4.102 -0.058 RESID 21 (E): C 179.419 179.419 178.889 0.530 RESID 21 (E): CA 59.310 59.310 58.776 0.534 RESID 21 (E): CB 29.561 29.561 29.222 0.339 RESID 21 (E): H 8.632 8.632 8.217 0.415 RESID 22 (A): N 121.329 121.329 123.211 -1.882 RESID 22 (A): HA 4.058 4.058 4.011 0.047 RESID 22 (A): C 178.823 178.823 179.437 -0.614 RESID 22 (A): CA 54.677 54.677 55.834 -1.157 RESID 22 (A): CB 17.643 17.643 17.994 -0.351 RESID 22 (A): H 8.182 8.182 8.678 -0.496 RESID 23 (E): N 119.035 119.035 119.129 -0.094 RESID 23 (E): HA 3.404 3.404 4.034 -0.630 RESID 23 (E): C 178.375 178.375 178.588 -0.213 RESID 23 (E): CA 60.308 60.308 59.698 0.610 RESID 23 (E): CB 28.930 28.930 29.568 -0.638 RESID 23 (E): H 8.387 8.387 8.346 0.041 RESID 24 (A): N 122.207 122.207 122.200 0.007 RESID 24 (A): HA 4.030 4.030 4.115 -0.085 RESID 24 (A): C 181.132 181.132 179.967 1.165 RESID 24 (A): CA 55.487 55.487 55.049 0.438 RESID 24 (A): CB 18.000 18.000 18.647 -0.647 RESID 24 (A): H 7.535 7.535 7.746 -0.211 RESID 25 (I): N 121.059 121.059 120.196 0.863 RESID 25 (I): HA 3.664 3.664 3.724 -0.060 RESID 25 (I): C 178.419 178.419 177.940 0.479 RESID 25 (I): CA 65.108 65.108 65.915 -0.807 RESID 25 (I): CB 38.963 38.963 38.087 0.877 RESID 25 (I): H 7.800 7.800 8.656 -0.856 RESID 26 (L): N 119.307 119.307 120.536 -1.229 RESID 26 (L): HA 4.176 4.176 4.172 0.004 RESID 26 (L): C 179.863 179.863 179.711 0.152 RESID 26 (L): CA 57.946 57.946 58.322 -0.376 RESID 26 (L): CB 41.140 41.140 40.841 0.299 RESID 26 (L): H 8.509 8.509 8.557 -0.048 RESID 27 (T): N 117.830 117.830 115.797 2.033 RESID 27 (T): HA 4.524 4.524 4.318 0.206 RESID 27 (T): C 179.027 179.027 176.146 2.881 RESID 27 (T): CA 66.000 66.000 66.439 -0.439 RESID 27 (T): CB 68.600 68.600 68.530 0.070 RESID 27 (T): H 8.796 8.796 8.305 0.491 RESID 28 (A): N 126.313 126.313 122.032 4.281 RESID 28 (A): HA 4.205 4.205 4.150 0.055 RESID 28 (A): C 179.360 179.360 179.513 -0.153 RESID 28 (A): CA 55.000 55.000 54.169 0.831 RESID 28 (A): CB 17.650 17.650 18.216 -0.566 RESID 28 (A): H 7.832 7.832 7.726 0.106 RESID 29 (Q): N 115.527 115.527 116.309 -0.782 RESID 29 (Q): HA 4.127 4.127 4.104 0.023 RESID 29 (Q): C 176.547 176.547 176.950 -0.403 RESID 29 (Q): CA 56.563 56.563 57.280 -0.717 RESID 29 (Q): CB 29.410 29.410 29.724 -0.314 RESID 29 (Q): H 7.353 7.353 8.295 -0.942 RESID 30 (G): N 105.961 105.961 105.389 0.572 RESID 30 (G): C 174.785 174.785 173.736 1.049 RESID 30 (G): CA 44.500 44.500 44.486 0.014 RESID 30 (G): H 7.923 7.923 7.547 0.376 RESID 31 (H): N 119.471 119.471 117.999 1.472 RESID 31 (H): HA 4.835 4.835 4.911 -0.076 RESID 31 (H): C 174.665 174.665 173.812 0.853 RESID 31 (H): CA 55.842 55.842 54.281 1.561 RESID 31 (H): CB 32.000 32.000 31.667 0.333 RESID 31 (H): H 7.558 7.558 7.794 -0.236 RESID 32 (K): N 121.854 121.854 121.526 0.328 RESID 32 (K): HA 4.723 4.723 4.580 0.143 RESID 32 (K): C 174.466 174.466 174.508 -0.042 RESID 32 (K): CA 54.865 54.865 55.118 -0.253 RESID 32 (K): CB 32.960 32.960 32.415 0.545 RESID 32 (K): H 8.665 8.665 8.566 0.099 RESID 33 (A): N 130.188 130.188 129.892 0.296 RESID 33 (A): HA 5.818 5.818 5.687 0.131 RESID 33 (A): C 175.567 175.567 176.508 -0.941 RESID 33 (A): CA 49.976 49.976 50.601 -0.625 RESID 33 (A): CB 22.297 22.297 22.021 0.276 RESID 33 (A): H 8.837 8.837 7.933 0.904 RESID 34 (T): N 117.164 117.164 116.071 1.093 RESID 34 (T): HA 4.359 4.359 4.581 -0.222 RESID 34 (T): C 171.315 171.315 172.771 -1.456 RESID 34 (T): CA 61.840 61.840 61.243 0.597 RESID 34 (T): CB 71.800 71.800 72.282 -0.482 RESID 34 (T): H 7.826 7.826 8.797 -0.971 RESID 35 (V): N 126.650 126.650 123.055 3.595 RESID 35 (V): HA 4.183 4.183 4.450 -0.267 RESID 35 (V): C 174.675 174.675 175.233 -0.558 RESID 35 (V): CA 61.928 61.928 61.667 0.261 RESID 35 (V): CB 32.650 32.650 32.239 0.411 RESID 35 (V): H 8.496 8.496 8.414 0.082 RESID 36 (F): N 127.630 127.630 126.431 1.199 RESID 36 (F): HA 4.551 4.551 4.681 -0.130 RESID 36 (F): C 174.347 174.347 174.319 0.028 RESID 36 (F): CA 57.482 57.482 56.580 0.902 RESID 36 (F): CB 40.165 40.165 40.888 -0.723 RESID 36 (F): H 9.164 9.164 9.188 -0.024 RESID 37 (E): N 123.516 123.516 123.791 -0.275 RESID 37 (E): HA 4.470 4.470 4.483 -0.013 RESID 37 (E): C 175.954 175.954 175.951 0.003 RESID 37 (E): CA 55.719 55.719 55.843 -0.124 RESID 37 (E): CB 31.460 31.460 31.279 0.181 RESID 37 (E): H 8.455 8.455 8.666 -0.211 RESID 38 (D): N 120.395 120.395 122.564 -2.169 RESID 38 (D): HA 4.833 4.833 4.403 0.430 RESID 38 (D): C 173.920 173.920 174.629 -0.709 RESID 38 (D): CA 54.477 54.477 54.312 0.165 RESID 38 (D): CB 40.604 40.604 40.598 0.006 RESID 38 (D): H 9.602 9.602 8.757 0.845 RESID 39 (P): HA 4.680 4.680 4.622 0.058 RESID 39 (P): C 176.274 176.274 176.207 0.067 RESID 39 (P): CA 62.984 62.984 63.474 -0.490 RESID 39 (P): CB 34.400 34.400 33.216 1.184 RESID 40 (E): N 119.026 119.026 121.291 -2.265 RESID 40 (E): HA 4.728 4.728 4.589 0.139 RESID 40 (E): C 177.827 177.827 178.423 -0.596 RESID 40 (E): CA 53.970 53.970 54.418 -0.448 RESID 40 (E): CB 33.400 33.400 31.169 2.231 RESID 40 (E): H 9.178 9.178 8.775 0.403 RESID 41 (L): N 123.708 123.708 123.545 0.163 RESID 41 (L): HA 3.894 3.894 4.234 -0.340 RESID 41 (L): C 178.730 178.730 177.964 0.766 RESID 41 (L): CA 58.407 58.407 57.499 0.908 RESID 41 (L): CB 41.653 41.653 41.823 -0.170 RESID 41 (L): H 9.160 9.160 8.799 0.361 RESID 42 (S): N 110.500 110.500 113.847 -3.347 RESID 42 (S): HA 4.010 4.010 4.240 -0.230 RESID 42 (S): C 176.300 176.300 175.187 1.113 RESID 42 (S): CA 61.600 61.600 60.798 0.802 RESID 42 (S): CB 62.140 62.140 62.883 -0.743 RESID 42 (S): H 8.415 8.415 8.519 -0.104 RESID 43 (D): N 119.770 119.770 120.639 -0.869 RESID 43 (D): HA 4.457 4.457 4.636 -0.179 RESID 43 (D): C 176.150 176.150 176.261 -0.111 RESID 43 (D): CA 56.750 56.750 55.788 0.962 RESID 43 (D): CB 42.700 42.700 40.913 1.787 RESID 43 (D): H 7.690 7.690 8.079 -0.389 RESID 44 (W): N 118.500 118.500 121.187 -2.687 RESID 44 (W): HA 4.210 4.210 4.654 -0.444 RESID 44 (W): C 177.150 177.150 177.594 -0.444 RESID 44 (W): CA 59.387 59.387 58.485 0.902 RESID 44 (W): CB 30.310 30.310 30.686 -0.376 RESID 44 (W): H 7.464 7.464 7.408 0.056 RESID 45 (L): N 114.100 114.100 120.767 -6.667 RESID 45 (L): HA 4.175 4.175 4.053 0.122 RESID 45 (L): C 176.300 176.300 175.757 0.543 RESID 45 (L): CA 59.560 59.560 60.163 -0.603 RESID 45 (L): CB 39.220 39.220 39.354 -0.134 RESID 45 (L): H 7.550 7.550 8.306 -0.756 RESID 46 (P): HA 4.380 4.380 4.113 0.267 RESID 46 (P): C 176.799 176.799 177.319 -0.520 RESID 46 (P): CA 65.287 65.287 64.989 0.298 RESID 46 (P): CB 31.600 31.600 31.066 0.534 RESID 47 (Y): N 113.790 113.790 114.448 -0.658 RESID 47 (Y): HA 4.120 4.120 4.661 -0.541 RESID 47 (Y): C 175.730 175.730 177.400 -1.670 RESID 47 (Y): CA 59.200 59.200 57.032 2.168 RESID 47 (Y): CB 38.016 38.016 37.720 0.296 RESID 47 (Y): H 8.291 8.291 8.094 0.197 RESID 48 (Q): N 116.524 116.524 120.168 -3.644 RESID 48 (Q): HA 3.885 3.885 3.976 -0.091 RESID 48 (Q): C 174.381 174.381 175.894 -1.513 RESID 48 (Q): CA 59.826 59.826 59.487 0.339 RESID 48 (Q): CB 31.000 31.000 29.106 1.894 RESID 48 (Q): H 7.300 7.300 7.559 -0.259 RESID 49 (D): N 114.657 114.657 111.430 3.227 RESID 49 (D): HA 4.687 4.687 4.741 -0.054 RESID 49 (D): C 176.307 176.307 175.683 0.624 RESID 49 (D): CA 51.735 51.735 53.341 -1.606 RESID 49 (D): CB 40.200 40.200 40.426 -0.226 RESID 49 (D): H 7.854 7.854 8.322 -0.468 RESID 50 (K): N 123.514 123.514 119.640 3.874 RESID 50 (K): HA 4.590 4.590 4.162 0.428 RESID 50 (K): C 172.964 172.964 174.573 -1.609 RESID 50 (K): CA 54.693 54.693 54.926 -0.233 RESID 50 (K): CB 33.500 33.500 35.450 -1.950 RESID 50 (K): H 7.833 7.833 7.580 0.253 RESID 51 (Y): N 118.375 118.375 115.439 2.936 RESID 51 (Y): HA 6.055 6.055 5.792 0.263 RESID 51 (Y): C 175.875 175.875 176.179 -0.304 RESID 51 (Y): CA 56.421 56.421 55.476 0.945 RESID 51 (Y): CB 42.477 42.477 41.406 1.071 RESID 51 (Y): H 7.745 7.745 7.953 -0.208 RESID 52 (V): N 112.527 112.527 114.010 -1.483 RESID 52 (V): HA 5.500 5.500 4.925 0.575 RESID 52 (V): C 173.910 173.910 173.985 -0.075 RESID 52 (V): CA 58.696 58.696 60.441 -1.744 RESID 52 (V): CB 36.492 36.492 35.646 0.846 RESID 52 (V): H 8.673 8.673 8.318 0.355 RESID 53 (L): N 124.294 124.294 123.866 0.428 RESID 53 (L): HA 4.900 4.900 5.083 -0.183 RESID 53 (L): C 175.070 175.070 174.368 0.702 RESID 53 (L): CA 52.566 52.566 53.735 -1.169 RESID 53 (L): CB 45.230 45.230 46.393 -1.163 RESID 53 (L): H 9.137 9.137 9.139 -0.002 RESID 54 (V): N 127.850 127.850 127.537 0.313 RESID 54 (V): HA 4.510 4.510 4.646 -0.136 RESID 54 (V): C 174.030 174.030 174.265 -0.235 RESID 54 (V): CA 61.825 61.825 61.042 0.783 RESID 54 (V): CB 32.691 32.691 32.864 -0.173 RESID 54 (V): H 8.619 8.619 8.967 -0.348 RESID 55 (V): N 127.181 127.181 129.169 -1.988 RESID 55 (V): HA 5.085 5.085 4.728 0.357 RESID 55 (V): C 174.942 174.942 174.495 0.447 RESID 55 (V): CA 60.069 60.069 61.332 -1.263 RESID 55 (V): CB 33.222 33.222 33.395 -0.173 RESID 55 (V): H 8.578 8.578 8.991 -0.413 RESID 56 (T): N 117.420 117.420 123.156 -5.736 RESID 56 (T): HA 5.590 5.590 5.141 0.449 RESID 56 (T): C 172.640 172.640 173.453 -0.813 RESID 56 (T): CA 59.359 59.359 60.769 -1.410 RESID 56 (T): CB 70.715 70.715 70.152 0.563 RESID 56 (T): H 8.710 8.710 9.039 -0.329 RESID 57 (S): HA 5.250 5.250 5.036 0.214 RESID 57 (S): CA 57.730 57.730 58.093 -0.363 RESID 57 (S): CB 64.500 64.500 64.302 0.198 RESID 57 (S): H 8.075 8.075 8.962 -0.887 RESID 58 (T): H 7.900 7.900 8.426 -0.526 RESID 59 (T): HA 4.900 4.900 4.130 0.770 RESID 59 (T): CA 61.200 61.200 66.128 -4.928 RESID 59 (T): CB 73.400 73.400 69.320 4.080 RESID 59 (T): H 9.230 9.230 7.484 1.746 RESID 60 (G): CA 46.500 46.500 45.724 0.776 RESID 61 (Q): HA 4.406 4.406 4.002 0.404 RESID 61 (Q): C 175.950 175.950 175.731 0.219 RESID 61 (Q): CA 55.350 55.350 56.933 -1.583 RESID 61 (Q): CB 29.160 29.160 28.885 0.275 RESID 62 (G): N 108.420 108.420 104.717 3.703 RESID 62 (G): C 173.134 173.134 173.238 -0.104 RESID 62 (G): CA 45.784 45.784 44.605 1.179 RESID 62 (G): H 8.073 8.073 7.969 0.104 RESID 63 (D): N 118.400 118.400 119.854 -1.454 RESID 63 (D): HA 4.780 4.780 4.810 -0.030 RESID 63 (D): CA 53.296 53.296 52.456 0.840 RESID 63 (D): CB 42.740 42.740 43.175 -0.434 RESID 63 (D): H 7.248 7.248 8.021 -0.773 RESID 64 (L): HA 4.400 4.400 4.546 -0.146 RESID 64 (L): CA 53.150 53.150 51.609 1.541 RESID 64 (L): CB 41.687 41.687 44.106 -2.419 RESID 64 (L): H 8.445 8.445 7.880 0.565 RESID 65 (P): HA 4.293 4.293 4.547 -0.254 RESID 65 (P): CA 62.344 62.344 62.129 0.215 RESID 65 (P): CB 32.480 32.480 32.609 -0.129 RESID 66 (D): N 121.200 121.200 119.823 1.377 RESID 66 (D): HA 4.260 4.260 4.335 -0.075 RESID 66 (D): CA 57.630 57.630 56.525 1.105 RESID 66 (D): CB 40.800 40.800 40.146 0.654 RESID 66 (D): H 8.605 8.605 8.702 -0.097 RESID 67 (S): HA 4.292 4.292 4.446 -0.154 RESID 67 (S): C 175.650 175.650 174.733 0.917 RESID 67 (S): CA 60.500 60.500 59.861 0.639 RESID 67 (S): CB 63.530 63.530 63.848 -0.318 RESID 68 (I): N 120.550 120.550 121.186 -0.636 RESID 68 (I): HA 5.110 5.110 4.485 0.625 RESID 68 (I): C 174.713 174.713 176.084 -1.371 RESID 68 (I): CA 60.400 60.400 61.050 -0.650 RESID 68 (I): CB 43.240 43.240 39.398 3.842 RESID 68 (I): H 7.870 7.870 7.714 0.156 RESID 69 (V): N 125.740 125.740 123.755 1.985 RESID 69 (V): HA 3.745 3.745 3.739 0.006 RESID 69 (V): C 174.500 174.500 174.752 -0.252 RESID 69 (V): CA 68.550 68.550 69.622 -1.072 RESID 69 (V): CB 30.130 30.130 29.135 0.995 RESID 69 (V): H 7.428 7.428 8.196 -0.768 RESID 70 (P): HA 4.292 4.292 4.300 -0.008 RESID 70 (P): C 180.820 180.820 179.042 1.778 RESID 70 (P): CA 66.470 66.470 66.096 0.374 RESID 70 (P): CB 30.657 30.657 31.242 -0.585 RESID 71 (L): N 119.467 119.467 120.451 -0.984 RESID 71 (L): HA 3.845 3.845 3.996 -0.151 RESID 71 (L): C 176.489 176.489 178.072 -1.583 RESID 71 (L): CA 58.207 58.207 58.159 0.048 RESID 71 (L): CB 41.486 41.486 41.768 -0.282 RESID 71 (L): H 7.918 7.918 7.386 0.532 RESID 72 (F): N 119.361 119.361 119.235 0.126 RESID 72 (F): HA 3.145 3.145 3.260 -0.115 RESID 72 (F): C 175.968 175.968 177.125 -1.157 RESID 72 (F): CA 61.821 61.821 61.618 0.203 RESID 72 (F): CB 39.547 39.547 38.554 0.993 RESID 72 (F): H 7.903 7.903 8.558 -0.655 RESID 73 (Q): N 116.100 116.100 117.194 -1.094 RESID 73 (Q): HA 3.527 3.527 3.682 -0.155 RESID 73 (Q): C 177.871 177.871 178.668 -0.797 RESID 73 (Q): CA 58.140 58.140 58.805 -0.665 RESID 73 (Q): CB 28.147 28.147 28.083 0.064 RESID 73 (Q): H 9.042 9.042 8.746 0.296 RESID 74 (G): N 107.110 107.110 108.159 -1.049 RESID 74 (G): C 175.894 175.894 176.458 -0.564 RESID 74 (G): CA 47.280 47.280 46.758 0.522 RESID 74 (G): H 8.045 8.045 8.127 -0.082 RESID 75 (I): N 123.629 123.629 122.810 0.819 RESID 75 (I): HA 3.050 3.050 3.370 -0.320 RESID 75 (I): C 178.622 178.622 177.048 1.574 RESID 75 (I): CA 65.257 65.257 64.778 0.479 RESID 75 (I): CB 37.968 37.968 37.404 0.564 RESID 75 (I): H 8.174 8.174 8.098 0.076 RESID 76 (K): N 119.363 119.363 118.479 0.884 RESID 76 (K): HA 3.305 3.305 3.790 -0.485 RESID 76 (K): C 177.909 177.909 178.143 -0.234 RESID 76 (K): CA 59.705 59.705 59.203 0.502 RESID 76 (K): CB 32.350 32.350 31.980 0.370 RESID 76 (K): H 7.600 7.600 7.447 0.153 RESID 77 (D): N 115.190 115.190 117.765 -2.575 RESID 77 (D): HA 4.482 4.482 4.632 -0.150 RESID 77 (D): C 178.825 178.825 178.017 0.808 RESID 77 (D): CA 56.280 56.280 55.794 0.486 RESID 77 (D): CB 41.190 41.190 41.892 -0.702 RESID 77 (D): H 8.482 8.482 8.255 0.227 RESID 78 (S): N 112.576 112.576 115.984 -3.408 RESID 78 (S): HA 4.728 4.728 4.407 0.321 RESID 78 (S): C 174.556 174.556 175.005 -0.449 RESID 78 (S): CA 60.045 60.045 60.404 -0.359 RESID 78 (S): CB 64.643 64.643 64.083 0.560 RESID 78 (S): H 8.273 8.273 7.947 0.326 RESID 79 (L): N 120.833 120.833 121.302 -0.469 RESID 79 (L): HA 4.815 4.815 4.384 0.431 RESID 79 (L): C 176.251 176.251 178.808 -2.557 RESID 79 (L): CA 53.960 53.960 56.479 -2.519 RESID 79 (L): CB 39.196 39.196 42.141 -2.945 RESID 79 (L): H 7.025 7.025 7.557 -0.532 RESID 80 (G): N 108.861 108.861 106.881 1.980 RESID 80 (G): C 173.623 173.623 173.630 -0.007 RESID 80 (G): CA 46.229 46.229 46.462 -0.233 RESID 80 (G): H 7.499 7.499 8.094 -0.595 RESID 81 (F): N 121.441 121.441 119.117 2.324 RESID 81 (F): HA 5.060 5.060 4.661 0.399 RESID 81 (F): C 174.411 174.411 172.581 1.830 RESID 81 (F): CA 57.211 57.211 56.841 0.370 RESID 81 (F): CB 40.620 40.620 42.085 -1.465 RESID 81 (F): H 8.018 8.018 7.487 0.531 RESID 82 (Q): N 126.480 126.480 121.600 4.880 RESID 82 (Q): HA 4.890 4.890 4.589 0.301 RESID 82 (Q): C 172.700 172.700 173.425 -0.725 RESID 82 (Q): CA 54.177 54.177 52.309 1.868 RESID 82 (Q): CB 32.600 32.600 30.637 1.963 RESID 82 (Q): H 9.588 9.588 7.273 2.315 RESID 83 (P): HA 4.373 4.373 4.398 -0.025 RESID 83 (P): C 178.163 178.163 176.707 1.456 RESID 83 (P): CA 63.691 63.691 64.059 -0.368 RESID 83 (P): CB 31.865 31.865 32.867 -1.002 RESID 84 (N): N 116.900 116.900 114.202 2.698 RESID 84 (N): HA 4.769 4.769 4.894 -0.125 RESID 84 (N): C 173.332 173.332 173.748 -0.416 RESID 84 (N): CA 52.560 52.560 52.695 -0.135 RESID 84 (N): CB 39.260 39.260 40.692 -1.432 RESID 84 (N): H 8.578 8.578 7.989 0.589 RESID 85 (L): N 124.380 124.380 123.047 1.333 RESID 85 (L): HA 4.046 4.046 4.391 -0.345 RESID 85 (L): C 175.880 175.880 175.732 0.148 RESID 85 (L): CA 55.842 55.842 54.798 1.044 RESID 85 (L): CB 42.300 42.300 43.321 -1.020 RESID 85 (L): H 7.240 7.240 7.669 -0.429 RESID 86 (R): N 128.715 128.715 124.099 4.616 RESID 86 (R): HA 5.794 5.794 5.068 0.726 RESID 86 (R): C 175.554 175.554 174.414 1.140 RESID 86 (R): CA 54.442 54.442 54.476 -0.034 RESID 86 (R): CB 32.873 32.873 34.431 -1.558 RESID 86 (R): H 7.732 7.732 8.231 -0.499 RESID 87 (Y): N 117.420 117.420 119.738 -2.318 RESID 87 (Y): HA 6.765 6.765 5.609 1.156 RESID 87 (Y): C 172.931 172.931 173.209 -0.278 RESID 87 (Y): CA 55.261 55.261 56.387 -1.126 RESID 87 (Y): CB 44.938 44.938 41.783 3.155 RESID 87 (Y): H 8.783 8.783 8.227 0.556 RESID 88 (G): N 107.765 107.765 105.929 1.836 RESID 88 (G): C 172.621 172.621 171.197 1.424 RESID 88 (G): CA 43.861 43.861 42.622 1.239 RESID 88 (G): H 8.905 8.905 8.630 0.275 RESID 89 (V): N 118.180 118.180 118.792 -0.612 RESID 89 (V): HA 5.001 5.001 4.616 0.385 RESID 89 (V): C 172.939 172.939 173.675 -0.736 RESID 89 (V): CA 60.999 60.999 60.906 0.093 RESID 89 (V): CB 36.398 36.398 35.592 0.806 RESID 89 (V): H 7.499 7.499 8.150 -0.651 RESID 90 (I): N 125.000 125.000 125.997 -0.997 RESID 90 (I): HA 4.127 4.127 4.083 0.044 RESID 90 (I): C 173.099 173.099 173.687 -0.588 RESID 90 (I): CA 60.488 60.488 59.740 0.748 RESID 90 (I): CB 40.398 40.398 39.930 0.468 RESID 90 (I): H 8.810 8.810 8.938 -0.128 RESID 91 (A): N 129.036 129.036 129.840 -0.804 RESID 91 (A): HA 5.326 5.326 5.328 -0.002 RESID 91 (A): C 174.000 174.000 175.764 -1.764 RESID 91 (A): CA 49.000 49.000 49.772 -0.772 RESID 91 (A): CB 22.100 22.100 20.926 1.174 RESID 91 (A): H 9.253 9.253 8.930 0.323 RESID 92 (L): HA 4.931 4.931 5.112 -0.181 RESID 92 (L): C 177.366 177.366 176.550 0.816 RESID 92 (L): CA 54.917 54.917 54.205 0.712 RESID 92 (L): CB 43.400 43.400 46.150 -2.750 RESID 93 (G): N 110.663 110.663 108.645 2.018 RESID 93 (G): C 172.029 172.029 171.909 0.120 RESID 93 (G): CA 45.730 45.730 45.988 -0.258 RESID 93 (G): H 8.687 8.687 8.874 -0.187 RESID 94 (D): N 119.304 119.304 121.324 -2.020 RESID 94 (D): HA 5.260 5.260 5.423 -0.163 RESID 94 (D): C 176.978 176.978 176.996 -0.018 RESID 94 (D): CA 53.607 53.607 52.003 1.604 RESID 94 (D): CB 43.000 43.000 42.161 0.839 RESID 94 (D): H 8.129 8.129 8.600 -0.471 RESID 95 (S): N 123.897 123.897 122.919 0.978 RESID 95 (S): HA 3.895 3.895 4.287 -0.392 RESID 95 (S): C 175.243 175.243 175.178 0.065 RESID 95 (S): CA 60.183 60.183 59.322 0.861 RESID 95 (S): CB 61.700 61.700 62.652 -0.952 RESID 95 (S): H 8.878 8.878 9.400 -0.522 RESID 96 (S): N 119.248 119.248 116.370 2.878 RESID 96 (S): HA 4.209 4.209 4.196 0.013 RESID 96 (S): C 173.900 173.900 175.397 -1.497 RESID 96 (S): CA 60.197 60.197 59.795 0.402 RESID 96 (S): CB 63.000 63.000 63.273 -0.273 RESID 96 (S): H 9.124 9.124 8.159 0.965 RESID 97 (Y): N 120.889 120.889 120.502 0.387 RESID 97 (Y): HA 4.888 4.888 4.468 0.420 RESID 97 (Y): C 175.972 175.972 177.248 -1.276 RESID 97 (Y): CA 55.750 55.750 58.455 -2.704 RESID 97 (Y): CB 39.820 39.820 39.117 0.703 RESID 97 (Y): H 7.664 7.664 7.712 -0.048 RESID 98 (V): N 116.952 116.952 120.323 -3.371 RESID 98 (V): HA 4.060 4.060 3.842 0.218 RESID 98 (V): C 175.969 175.969 176.945 -0.976 RESID 98 (V): CA 62.840 62.840 65.142 -2.303 RESID 98 (V): CB 32.600 32.600 31.780 0.820 RESID 98 (V): H 7.970 7.970 8.479 -0.509 RESID 99 (N): N 118.156 118.156 119.265 -1.109 RESID 99 (N): HA 4.511 4.511 4.868 -0.357 RESID 99 (N): C 174.329 174.329 173.989 0.340 RESID 99 (N): CA 53.031 53.031 52.449 0.582 RESID 99 (N): CB 37.238 37.238 37.137 0.101 RESID 99 (N): H 8.296 8.296 8.424 -0.128 RESID 100 (F): N 118.649 118.649 122.630 -3.981 RESID 100 (F): HA 4.415 4.415 4.343 0.072 RESID 100 (F): C 174.400 174.400 176.018 -1.618 RESID 100 (F): CA 58.190 58.190 60.264 -2.074 RESID 100 (F): CB 39.679 39.679 39.573 0.106 RESID 100 (F): H 7.855 7.855 7.730 0.125 RESID 101 (C): HA 3.585 3.585 3.677 -0.092 RESID 101 (C): CA 62.740 62.740 60.080 2.660 RESID 101 (C): CB 26.000 26.000 25.575 0.425 RESID 101 (C): H 9.240 9.240 8.617 0.623 RESID 102 (N): HA 4.220 4.220 4.430 -0.210 RESID 102 (N): CA 57.200 57.200 55.537 1.663 RESID 102 (N): CB 38.600 38.600 38.620 -0.020 RESID 102 (N): H 8.300 8.300 7.781 0.519 RESID 103 (G): C 175.690 175.690 175.867 -0.177 RESID 103 (G): CA 47.350 47.350 47.219 0.130 RESID 104 (G): N 106.150 106.150 109.218 -3.068 RESID 104 (G): C 174.570 174.570 176.177 -1.607 RESID 104 (G): CA 47.350 47.350 46.088 1.262 RESID 104 (G): H 7.108 7.108 7.586 -0.478 RESID 105 (K): N 120.732 120.732 122.338 -1.606 RESID 105 (K): HA 3.937 3.937 3.962 -0.025 RESID 105 (K): C 179.706 179.706 178.926 0.780 RESID 105 (K): CA 60.308 60.308 59.904 0.404 RESID 105 (K): CB 31.797 31.797 32.149 -0.352 RESID 105 (K): H 7.708 7.708 7.500 0.208 RESID 106 (Q): N 119.087 119.087 117.875 1.212 RESID 106 (Q): HA 4.142 4.142 4.154 -0.012 RESID 106 (Q): C 179.418 179.418 178.591 0.827 RESID 106 (Q): CA 58.875 58.875 58.748 0.127 RESID 106 (Q): CB 28.759 28.759 28.366 0.393 RESID 106 (Q): H 8.738 8.738 8.427 0.311 RESID 107 (F): N 123.088 123.088 119.668 3.420 RESID 107 (F): HA 4.250 4.250 4.364 -0.114 RESID 107 (F): C 178.403 178.403 177.921 0.482 RESID 107 (F): CA 62.185 62.185 61.944 0.241 RESID 107 (F): CB 39.451 39.451 38.877 0.574 RESID 107 (F): H 7.922 7.922 7.623 0.299 RESID 108 (D): N 117.118 117.118 120.202 -3.084 RESID 108 (D): HA 4.374 4.374 4.560 -0.186 RESID 108 (D): C 176.973 176.973 178.099 -1.126 RESID 108 (D): CA 58.429 58.429 57.583 0.846 RESID 108 (D): CB 44.123 44.123 41.177 2.946 RESID 108 (D): H 8.305 8.305 8.345 -0.040 RESID 109 (A): N 118.590 118.590 123.098 -4.508 RESID 109 (A): HA 4.050 4.050 4.113 -0.063 RESID 109 (A): C 180.430 180.430 179.811 0.619 RESID 109 (A): CA 55.196 55.196 55.000 0.196 RESID 109 (A): CB 18.107 18.107 18.323 -0.216 RESID 109 (A): H 8.332 8.332 8.020 0.312 RESID 110 (L): N 120.402 120.402 120.452 -0.050 RESID 110 (L): HA 4.085 4.085 4.030 0.055 RESID 110 (L): C 177.801 177.801 179.099 -1.298 RESID 110 (L): CA 57.640 57.640 57.566 0.074 RESID 110 (L): CB 41.756 41.756 40.926 0.830 RESID 110 (L): H 7.868 7.868 7.685 0.183 RESID 111 (L): N 116.945 116.945 117.432 -0.487 RESID 111 (L): HA 3.718 3.718 3.846 -0.128 RESID 111 (L): C 179.838 179.838 179.206 0.632 RESID 111 (L): CA 57.965 57.965 58.278 -0.312 RESID 111 (L): CB 38.860 38.860 41.064 -2.204 RESID 111 (L): H 7.704 7.704 7.361 0.343 RESID 112 (Q): N 118.484 118.484 117.089 1.395 RESID 112 (Q): HA 4.141 4.141 4.071 0.070 RESID 112 (Q): C 181.218 181.218 178.400 2.818 RESID 112 (Q): CA 58.966 58.966 58.299 0.667 RESID 112 (Q): CB 29.260 29.260 27.767 1.494 RESID 112 (Q): H 8.441 8.441 7.970 0.471 RESID 113 (E): N 122.905 122.905 118.936 3.969 RESID 113 (E): HA 4.181 4.181 4.068 0.113 RESID 113 (E): C 178.001 178.001 177.922 0.079 RESID 113 (E): CA 58.985 58.985 58.395 0.590 RESID 113 (E): CB 29.270 29.270 29.412 -0.142 RESID 113 (E): H 8.305 8.305 8.096 0.209 RESID 114 (Q): N 117.332 117.332 118.320 -0.988 RESID 114 (Q): HA 4.595 4.595 4.243 0.352 RESID 114 (Q): C 174.538 174.538 177.283 -2.745 RESID 114 (Q): CA 56.417 56.417 57.617 -1.200 RESID 114 (Q): CB 25.830 25.830 29.996 -4.166 RESID 114 (Q): H 7.520 7.520 7.470 0.050 RESID 115 (S): N 109.100 109.100 109.843 -0.743 RESID 115 (S): HA 4.200 4.200 4.423 -0.223 RESID 115 (S): C 172.302 172.302 173.066 -0.764 RESID 115 (S): CA 60.400 60.400 58.020 2.380 RESID 115 (S): CB 61.325 61.325 64.068 -2.743 RESID 115 (S): H 7.950 7.950 8.050 -0.100 RESID 116 (A): N 121.059 121.059 125.339 -4.280 RESID 116 (A): HA 4.794 4.794 4.297 0.497 RESID 116 (A): C 176.774 176.774 176.419 0.355 RESID 116 (A): CA 51.690 51.690 52.463 -0.773 RESID 116 (A): CB 21.365 21.365 20.385 0.980 RESID 116 (A): H 7.813 7.813 7.889 -0.076 RESID 117 (Q): N 118.000 118.000 119.807 -1.807 RESID 117 (Q): HA 4.618 4.618 4.518 0.100 RESID 117 (Q): C 173.769 173.769 175.728 -1.959 RESID 117 (Q): CA 54.556 54.556 55.474 -0.918 RESID 117 (Q): CB 30.735 30.735 30.630 0.105 RESID 117 (Q): H 8.591 8.591 8.592 -0.001 RESID 118 (R): N 127.947 127.947 120.688 7.259 RESID 118 (R): HA 3.308 3.308 5.074 -1.766 RESID 118 (R): C 176.758 176.758 175.188 1.570 RESID 118 (R): CA 56.186 56.186 54.708 1.478 RESID 118 (R): CB 30.310 30.310 32.464 -2.154 RESID 118 (R): H 8.659 8.659 8.537 0.122 RESID 119 (V): N 131.939 131.939 124.184 7.755 RESID 119 (V): HA 4.113 4.113 4.314 -0.201 RESID 119 (V): C 176.775 176.775 175.568 1.207 RESID 119 (V): CA 62.174 62.174 60.464 1.710 RESID 119 (V): CB 32.394 32.394 33.896 -1.502 RESID 119 (V): H 9.520 9.520 8.647 0.873 RESID 120 (G): N 116.074 116.074 107.190 8.884 RESID 120 (G): C 172.757 172.757 174.644 -1.887 RESID 120 (G): CA 43.898 43.898 44.918 -1.020 RESID 120 (G): H 8.755 8.755 8.163 0.592 RESID 121 (E): N 118.754 118.754 123.391 -4.637 RESID 121 (E): HA 4.666 4.666 4.288 0.378 RESID 121 (E): C 177.419 177.419 177.405 0.014 RESID 121 (E): CA 54.491 54.491 56.679 -2.188 RESID 121 (E): CB 31.498 31.498 30.194 1.304 RESID 121 (E): H 8.594 8.594 8.510 0.084 RESID 122 (M): N 122.642 122.642 120.141 2.501 RESID 122 (M): HA 4.415 4.415 4.777 -0.362 RESID 122 (M): C 175.351 175.351 175.608 -0.257 RESID 122 (M): CA 57.024 57.024 55.042 1.982 RESID 122 (M): CB 34.210 34.210 33.172 1.038 RESID 122 (M): H 8.892 8.892 8.498 0.394 RESID 123 (L): N 129.535 129.535 122.819 6.716 RESID 123 (L): HA 4.350 4.350 4.441 -0.091 RESID 123 (L): C 173.124 173.124 174.106 -0.982 RESID 123 (L): CA 53.739 53.739 53.247 0.492 RESID 123 (L): CB 41.078 41.078 42.674 -1.596 RESID 123 (L): H 7.868 7.868 7.535 0.333 RESID 124 (L): N 127.120 127.120 126.049 1.071 RESID 124 (L): HA 5.055 5.055 4.724 0.331 RESID 124 (L): C 176.379 176.379 176.146 0.233 RESID 124 (L): CA 53.550 53.550 53.180 0.370 RESID 124 (L): CB 41.378 41.378 42.772 -1.394 RESID 124 (L): H 8.346 8.346 8.234 0.112 RESID 125 (I): N 124.337 124.337 124.977 -0.640 RESID 125 (I): HA 4.180 4.180 4.285 -0.105 RESID 125 (I): C 174.303 174.303 174.763 -0.460 RESID 125 (I): CA 61.100 61.100 60.788 0.312 RESID 125 (I): CB 39.943 39.943 40.848 -0.905 RESID 125 (I): H 8.974 8.974 8.621 0.353 RESID 126 (D): N 127.113 127.113 128.338 -1.225 RESID 126 (D): HA 5.115 5.115 5.498 -0.383 RESID 126 (D): C 176.766 176.766 176.564 0.202 RESID 126 (D): CA 51.847 51.847 52.258 -0.411 RESID 126 (D): CB 41.100 41.100 41.803 -0.703 RESID 126 (D): H 9.397 9.397 8.915 0.482 RESID 127 (A): N 131.178 131.178 131.595 -0.417 RESID 127 (A): HA 4.316 4.316 4.494 -0.178 RESID 127 (A): C 178.530 178.530 178.840 -0.310 RESID 127 (A): CA 53.847 53.847 54.023 -0.176 RESID 127 (A): CB 18.792 18.792 19.008 -0.215 RESID 127 (A): H 9.696 9.696 9.210 0.486 RESID 128 (S): N 112.064 112.064 112.672 -0.608 RESID 128 (S): HA 4.224 4.224 4.216 0.008 RESID 128 (S): C 175.000 175.000 175.724 -0.724 RESID 128 (S): CA 61.246 61.246 60.744 0.502 RESID 128 (S): CB 63.310 63.310 63.565 -0.255 RESID 128 (S): H 8.373 8.373 8.285 0.088 RESID 129 (E): N 119.468 119.468 118.494 0.974 RESID 129 (E): HA 4.400 4.400 4.425 -0.025 RESID 129 (E): C 175.947 175.947 175.978 -0.031 RESID 129 (E): CA 56.415 56.415 56.888 -0.473 RESID 129 (E): CB 31.730 31.730 32.063 -0.333 RESID 129 (E): H 7.267 7.267 7.556 -0.289 RESID 130 (N): N 115.968 115.968 118.431 -2.463 RESID 130 (N): HA 5.166 5.166 5.123 0.043 RESID 130 (N): C 172.000 172.000 174.078 -2.078 RESID 130 (N): CA 50.223 50.223 50.793 -0.570 RESID 130 (N): CB 39.666 39.666 39.805 -0.139 RESID 130 (N): H 8.072 8.072 8.283 -0.211 RESID 131 (P): HA 4.550 4.550 4.460 0.090 RESID 131 (P): C 176.400 176.400 176.184 0.216 RESID 131 (P): CA 63.500 63.500 63.825 -0.325 RESID 131 (P): CB 32.300 32.300 31.696 0.604 RESID 132 (E): N 119.000 119.000 119.435 -0.435 RESID 132 (E): HA 5.020 5.020 4.787 0.233 RESID 132 (E): C 174.200 174.200 175.186 -0.986 RESID 132 (E): CA 53.000 53.000 53.065 -0.064 RESID 132 (E): CB 29.700 29.700 29.105 0.595 RESID 132 (E): H 7.690 7.690 8.302 -0.612 RESID 133 (P): HA 4.000 4.000 4.234 -0.234 RESID 133 (P): C 177.391 177.391 178.407 -1.016 RESID 133 (P): CA 65.469 65.469 65.271 0.198 RESID 133 (P): CB 32.145 32.145 32.038 0.107 RESID 134 (E): N 122.846 122.846 118.135 4.711 RESID 134 (E): HA 5.220 5.220 4.271 0.949 RESID 134 (E): C 178.385 178.385 178.691 -0.306 RESID 134 (E): CA 57.592 57.592 59.163 -1.571 RESID 134 (E): CB 26.590 26.590 28.795 -2.205 RESID 134 (E): H 10.707 10.707 8.828 1.879 RESID 135 (T): N 113.016 113.016 111.777 1.239 RESID 135 (T): HA 4.182 4.182 4.212 -0.030 RESID 135 (T): C 176.460 176.460 175.492 0.968 RESID 135 (T): CA 64.752 64.752 64.993 -0.241 RESID 135 (T): CB 69.248 69.248 68.785 0.463 RESID 135 (T): H 8.168 8.168 7.966 0.202 RESID 136 (E): N 118.978 118.978 121.460 -2.482 RESID 136 (E): HA 4.564 4.564 4.512 0.052 RESID 136 (E): C 178.370 178.370 178.604 -0.234 RESID 136 (E): CA 56.913 56.913 58.075 -1.162 RESID 136 (E): CB 32.100 32.100 30.887 1.212 RESID 136 (E): H 7.680 7.680 7.634 0.046 RESID 137 (S): N 116.501 116.501 116.011 0.490 RESID 137 (S): HA 4.033 4.033 4.233 -0.200 RESID 137 (S): C 175.670 175.670 176.685 -1.015 RESID 137 (S): CA 62.330 62.330 61.938 0.392 RESID 137 (S): CB 61.380 61.380 63.098 -1.718 RESID 137 (S): H 8.824 8.824 8.489 0.335 RESID 138 (N): N 123.517 123.517 121.217 2.300 RESID 138 (N): HA 4.591 4.591 4.723 -0.132 RESID 138 (N): C 175.700 175.700 175.434 0.266 RESID 138 (N): CA 57.486 57.486 56.722 0.764 RESID 138 (N): CB 34.253 34.253 35.885 -1.632 RESID 138 (N): H 8.564 8.564 8.380 0.184 RESID 139 (P): HA 4.455 4.455 4.181 0.274 RESID 139 (P): C 180.033 180.033 178.158 1.875 RESID 139 (P): CA 65.610 65.610 65.208 0.402 RESID 139 (P): CB 30.536 30.536 31.229 -0.693 RESID 140 (W): N 119.700 119.700 121.476 -1.776 RESID 140 (W): HA 4.333 4.333 4.326 0.007 RESID 140 (W): C 179.195 179.195 178.178 1.017 RESID 140 (W): CA 62.180 62.180 61.589 0.591 RESID 140 (W): CB 30.751 30.751 29.412 1.339 RESID 140 (W): H 7.057 7.057 7.511 -0.454 RESID 141 (V): N 122.879 122.879 118.653 4.226 RESID 141 (V): HA 3.736 3.736 3.660 0.076 RESID 141 (V): C 177.416 177.416 178.341 -0.925 RESID 141 (V): CA 66.716 66.716 67.308 -0.592 RESID 141 (V): CB 31.432 31.432 31.602 -0.170 RESID 141 (V): H 9.629 9.629 8.775 0.854 RESID 142 (E): N 119.965 119.965 118.839 1.126 RESID 142 (E): HA 3.732 3.732 4.051 -0.319 RESID 142 (E): C 178.800 178.800 177.731 1.069 RESID 142 (E): CA 59.332 59.332 58.813 0.519 RESID 142 (E): CB 29.560 29.560 29.712 -0.152 RESID 142 (E): H 8.551 8.551 8.142 0.409 RESID 143 (H): N 115.364 115.364 116.774 -1.410 RESID 143 (H): HA 4.290 4.290 4.375 -0.085 RESID 143 (H): C 177.840 177.840 176.417 1.423 RESID 143 (H): CA 59.363 59.363 57.355 2.007 RESID 143 (H): CB 29.362 29.362 30.492 -1.130 RESID 143 (H): H 7.380 7.380 7.553 -0.173 RESID 144 (W): N 126.680 126.680 122.707 3.973 RESID 144 (W): HA 3.334 3.334 3.975 -0.641 RESID 144 (W): C 178.200 178.200 178.342 -0.142 RESID 144 (W): CA 62.960 62.960 60.877 2.083 RESID 144 (W): CB 28.525 28.525 28.513 0.012 RESID 144 (W): H 9.215 9.215 8.652 0.563 RESID 145 (G): N 100.130 100.130 105.106 -4.976 RESID 145 (G): C 177.391 177.391 175.510 1.881 RESID 145 (G): CA 46.760 46.760 47.253 -0.493 RESID 145 (G): H 8.834 8.834 8.739 0.095 RESID 146 (T): N 110.831 110.831 114.584 -3.753 RESID 146 (T): HA 4.319 4.319 4.118 0.201 RESID 146 (T): C 175.574 175.574 175.513 0.061 RESID 146 (T): CA 63.260 63.260 64.384 -1.124 RESID 146 (T): CB 69.660 69.660 68.472 1.188 RESID 146 (T): H 7.594 7.594 7.568 0.026 RESID 147 (L): N 120.678 120.678 119.475 1.203 RESID 147 (L): HA 4.058 4.058 4.170 -0.112 RESID 147 (L): C 177.176 177.176 176.142 1.034 RESID 147 (L): CA 54.314 54.314 55.555 -1.241 RESID 147 (L): CB 41.228 41.228 41.017 0.211 RESID 147 (L): H 7.458 7.458 7.555 -0.097 RESID 148 (L): N 117.062 117.062 118.640 -1.578 RESID 148 (L): HA 3.718 3.718 3.714 0.004 RESID 148 (L): C 175.570 175.570 176.427 -0.857 RESID 148 (L): CA 53.951 53.951 54.588 -0.637 RESID 148 (L): CB 39.600 39.600 41.133 -1.534 RESID 148 (L): H 6.482 6.482 6.826 -0.344 N HA C CA CB H RESID 3 (E): -0.599 -0.252 -0.569 0.566 -1.260 0.019 RESID 4 (I): -4.333 0.453 0.592 -0.276 3.594 -0.356 RESID 5 (G): 4.501 ----- -1.740 0.149 ----- 0.468 RESID 6 (I): 0.706 0.093 -0.590 -0.687 -1.920 -0.137 RESID 7 (F): -0.268 -0.557 -0.121 1.898 0.552 -0.629 RESID 8 (V): 1.846 -0.141 0.806 1.263 0.302 0.664 RESID 9 (G): -0.868 ----- 1.050 0.813 ----- 0.379 RESID 12 (Y): ----- 0.104 -1.377 0.513 -0.317 ----- RESID 13 (G): 1.991 ----- -0.277 -0.689 ----- 0.186 RESID 17 (L): ----- 0.211 0.824 0.383 0.213 ----- RESID 18 (V): -0.827 -0.367 0.394 0.161 0.538 -0.004 RESID 19 (A): -0.480 -0.184 -1.524 0.213 1.994 0.396 RESID 20 (E): 0.712 0.032 1.552 0.581 0.006 0.564 RESID 21 (E): 1.852 -0.058 0.530 0.534 0.339 0.415 RESID 22 (A): -1.882 0.047 -0.614 -1.157 -0.351 -0.496 RESID 23 (E): -0.094 -0.630 -0.213 0.610 -0.638 0.041 RESID 24 (A): 0.007 -0.085 1.165 0.438 -0.647 -0.211 RESID 25 (I): 0.863 -0.060 0.479 -0.807 0.877 -0.856 RESID 26 (L): -1.229 0.004 0.152 -0.376 0.299 -0.048 RESID 27 (T): 2.033 0.206 2.881 -0.439 0.070 0.491 RESID 28 (A): 4.281 0.055 -0.153 0.831 -0.566 0.106 RESID 29 (Q): -0.782 0.023 -0.403 -0.717 -0.314 -0.942 RESID 30 (G): 0.572 ----- 1.049 0.014 ----- 0.376 RESID 31 (H): 1.472 -0.076 0.853 1.561 0.333 -0.236 RESID 32 (K): 0.328 0.143 -0.042 -0.253 0.545 0.099 RESID 33 (A): 0.296 0.131 -0.941 -0.625 0.276 0.904 RESID 34 (T): 1.093 -0.222 -1.456 0.597 -0.482 -0.971 RESID 35 (V): 3.595 -0.267 -0.558 0.261 0.411 0.082 RESID 36 (F): 1.199 -0.130 0.028 0.902 -0.723 -0.024 RESID 37 (E): -0.275 -0.013 0.003 -0.124 0.181 -0.211 RESID 38 (D): -2.169 0.430 -0.709 0.165 0.006 0.845 RESID 39 (P): ----- 0.058 0.067 -0.490 1.184 ----- RESID 40 (E): -2.265 0.139 -0.596 -0.448 2.231 0.403 RESID 41 (L): 0.163 -0.340 0.766 0.908 -0.170 0.361 RESID 42 (S): -3.347 -0.230 1.113 0.802 -0.743 -0.104 RESID 43 (D): -0.869 -0.179 -0.111 0.962 1.787 -0.389 RESID 44 (W): -2.687 -0.444 -0.444 0.902 -0.376 0.056 RESID 45 (L): -6.667 0.122 0.543 -0.603 -0.134 -0.756 RESID 46 (P): ----- 0.267 -0.520 0.298 0.534 ----- RESID 47 (Y): -0.658 -0.541 -1.670 2.168 0.296 0.197 RESID 48 (Q): -3.644 -0.091 -1.513 0.339 1.894 -0.259 RESID 49 (D): 3.227 -0.054 0.624 -1.606 -0.226 -0.468 RESID 50 (K): 3.874 0.428 -1.609 -0.233 -1.950 0.253 RESID 51 (Y): 2.936 0.263 -0.304 0.945 1.071 -0.208 RESID 52 (V): -1.483 0.575 -0.075 -1.744 0.846 0.355 RESID 53 (L): 0.428 -0.183 0.702 -1.169 -1.163 -0.002 RESID 54 (V): 0.313 -0.136 -0.235 0.783 -0.173 -0.348 RESID 55 (V): -1.988 0.357 0.447 -1.263 -0.173 -0.413 RESID 56 (T): -5.736 0.449 -0.813 -1.410 0.563 -0.329 RESID 57 (S): ----- 0.214 ----- -0.363 0.198 -0.887 RESID 58 (T): ----- ----- ----- ----- ----- -0.526 RESID 59 (T): ----- 0.770 ----- -4.928 4.080 1.746 RESID 60 (G): ----- ----- ----- 0.776 ----- ----- RESID 61 (Q): ----- 0.404 0.219 -1.583 0.275 ----- RESID 62 (G): 3.703 ----- -0.104 1.179 ----- 0.104 RESID 63 (D): -1.454 -0.030 ----- 0.840 -0.434 -0.773 RESID 64 (L): ----- -0.146 ----- 1.541 -2.419 0.565 RESID 65 (P): ----- -0.254 ----- 0.215 -0.129 ----- RESID 66 (D): 1.377 -0.075 ----- 1.105 0.654 -0.097 RESID 67 (S): ----- -0.154 0.917 0.639 -0.318 ----- RESID 68 (I): -0.636 0.625 -1.371 -0.650 3.842 0.156 RESID 69 (V): 1.985 0.006 -0.252 -1.072 0.995 -0.768 RESID 70 (P): ----- -0.008 1.778 0.374 -0.585 ----- RESID 71 (L): -0.984 -0.151 -1.583 0.048 -0.282 0.532 RESID 72 (F): 0.126 -0.115 -1.157 0.203 0.993 -0.655 RESID 73 (Q): -1.094 -0.155 -0.797 -0.665 0.064 0.296 RESID 74 (G): -1.049 ----- -0.564 0.522 ----- -0.082 RESID 75 (I): 0.819 -0.320 1.574 0.479 0.564 0.076 RESID 76 (K): 0.884 -0.485 -0.234 0.502 0.370 0.153 RESID 77 (D): -2.575 -0.150 0.808 0.486 -0.702 0.227 RESID 78 (S): -3.408 0.321 -0.449 -0.359 0.560 0.326 RESID 79 (L): -0.469 0.431 -2.557 -2.519 -2.945 -0.532 RESID 80 (G): 1.980 ----- -0.007 -0.233 ----- -0.595 RESID 81 (F): 2.324 0.399 1.830 0.370 -1.465 0.531 RESID 82 (Q): 4.880 0.301 -0.725 1.868 1.963 2.315 RESID 83 (P): ----- -0.025 1.456 -0.368 -1.002 ----- RESID 84 (N): 2.698 -0.125 -0.416 -0.135 -1.432 0.589 RESID 85 (L): 1.333 -0.345 0.148 1.044 -1.020 -0.429 RESID 86 (R): 4.616 0.726 1.140 -0.034 -1.558 -0.499 RESID 87 (Y): -2.318 1.156 -0.278 -1.126 3.155 0.556 RESID 88 (G): 1.836 ----- 1.424 1.239 ----- 0.275 RESID 89 (V): -0.612 0.385 -0.736 0.093 0.806 -0.651 RESID 90 (I): -0.997 0.044 -0.588 0.748 0.468 -0.128 RESID 91 (A): -0.804 -0.002 -1.764 -0.772 1.174 0.323 RESID 92 (L): ----- -0.181 0.816 0.712 -2.750 ----- RESID 93 (G): 2.018 ----- 0.120 -0.258 ----- -0.187 RESID 94 (D): -2.020 -0.163 -0.018 1.604 0.839 -0.471 RESID 95 (S): 0.978 -0.392 0.065 0.861 -0.952 -0.522 RESID 96 (S): 2.878 0.013 -1.497 0.402 -0.273 0.965 RESID 97 (Y): 0.387 0.420 -1.276 -2.704 0.703 -0.048 RESID 98 (V): -3.371 0.218 -0.976 -2.303 0.820 -0.509 RESID 99 (N): -1.109 -0.357 0.340 0.582 0.101 -0.128 RESID 100 (F): -3.981 0.072 -1.618 -2.074 0.106 0.125 RESID 101 (C): ----- -0.092 ----- 2.660 0.425 0.623 RESID 102 (N): ----- -0.210 ----- 1.663 -0.020 0.519 RESID 103 (G): ----- ----- -0.177 0.130 ----- ----- RESID 104 (G): -3.068 ----- -1.607 1.262 ----- -0.478 RESID 105 (K): -1.606 -0.025 0.780 0.404 -0.352 0.208 RESID 106 (Q): 1.212 -0.012 0.827 0.127 0.393 0.311 RESID 107 (F): 3.420 -0.114 0.482 0.241 0.574 0.299 RESID 108 (D): -3.084 -0.186 -1.126 0.846 2.946 -0.040 RESID 109 (A): -4.508 -0.063 0.619 0.196 -0.216 0.312 RESID 110 (L): -0.050 0.055 -1.298 0.074 0.830 0.183 RESID 111 (L): -0.487 -0.128 0.632 -0.312 -2.204 0.343 RESID 112 (Q): 1.395 0.070 2.818 0.667 1.494 0.471 RESID 113 (E): 3.969 0.113 0.079 0.590 -0.142 0.209 RESID 114 (Q): -0.988 0.352 -2.745 -1.200 -4.166 0.050 RESID 115 (S): -0.743 -0.223 -0.764 2.380 -2.743 -0.100 RESID 116 (A): -4.280 0.497 0.355 -0.773 0.980 -0.076 RESID 117 (Q): -1.807 0.100 -1.959 -0.918 0.105 -0.001 RESID 118 (R): 7.259 -1.766 1.570 1.478 -2.154 0.122 RESID 119 (V): 7.755 -0.201 1.207 1.710 -1.502 0.873 RESID 120 (G): 8.884 ----- -1.887 -1.020 ----- 0.592 RESID 121 (E): -4.637 0.378 0.014 -2.188 1.304 0.084 RESID 122 (M): 2.501 -0.362 -0.257 1.982 1.038 0.394 RESID 123 (L): 6.716 -0.091 -0.982 0.492 -1.596 0.333 RESID 124 (L): 1.071 0.331 0.233 0.370 -1.394 0.112 RESID 125 (I): -0.640 -0.105 -0.460 0.312 -0.905 0.353 RESID 126 (D): -1.225 -0.383 0.202 -0.411 -0.703 0.482 RESID 127 (A): -0.417 -0.178 -0.310 -0.176 -0.215 0.486 RESID 128 (S): -0.608 0.008 -0.724 0.502 -0.255 0.088 RESID 129 (E): 0.974 -0.025 -0.031 -0.473 -0.333 -0.289 RESID 130 (N): -2.463 0.043 -2.078 -0.570 -0.139 -0.211 RESID 131 (P): ----- 0.090 0.216 -0.325 0.604 ----- RESID 132 (E): -0.435 0.233 -0.986 -0.064 0.595 -0.612 RESID 133 (P): ----- -0.234 -1.016 0.198 0.107 ----- RESID 134 (E): 4.711 0.949 -0.306 -1.571 -2.205 1.879 RESID 135 (T): 1.239 -0.030 0.968 -0.241 0.463 0.202 RESID 136 (E): -2.482 0.052 -0.234 -1.162 1.212 0.046 RESID 137 (S): 0.490 -0.200 -1.015 0.392 -1.718 0.335 RESID 138 (N): 2.300 -0.132 0.266 0.764 -1.632 0.184 RESID 139 (P): ----- 0.274 1.875 0.402 -0.693 ----- RESID 140 (W): -1.776 0.007 1.017 0.591 1.339 -0.454 RESID 141 (V): 4.226 0.076 -0.925 -0.592 -0.170 0.854 RESID 142 (E): 1.126 -0.319 1.069 0.519 -0.152 0.409 RESID 143 (H): -1.410 -0.085 1.423 2.007 -1.130 -0.173 RESID 144 (W): 3.973 -0.641 -0.142 2.083 0.012 0.563 RESID 145 (G): -4.976 ----- 1.881 -0.493 ----- 0.095 RESID 146 (T): -3.753 0.201 0.061 -1.124 1.188 0.026 RESID 147 (L): 1.203 -0.112 1.034 -1.241 0.211 -0.097 RESID 148 (L): -1.578 0.004 -0.857 -0.637 -1.534 -0.344 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 120 Average Difference: -0.171 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 154 Average Difference: -0.010 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 132 Average Difference: 0.102 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 141 Average Difference: -0.080 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 127 Average Difference: 0.003 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 126 Average Difference: -0.078 +/- 0.522 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.462 -0.233 RESID 2 (A): C 173.315 173.315 175.490 -2.175 RESID 2 (A): CA 51.580 51.580 52.308 -0.728 RESID 2 (A): CB 20.223 20.223 19.977 0.246 RESID 3 (E): N 121.874 121.874 120.640 1.234 RESID 3 (E): HA 5.274 5.274 5.285 -0.011 RESID 3 (E): C 174.545 174.545 175.349 -0.804 RESID 3 (E): CA 55.850 55.850 55.358 0.492 RESID 3 (E): CB 31.720 31.720 32.321 -0.601 RESID 3 (E): H 8.696 8.696 8.468 0.228 RESID 4 (I): N 120.672 120.672 125.337 -4.665 RESID 4 (I): HA 5.109 5.109 4.718 0.392 RESID 4 (I): C 175.463 175.463 175.077 0.386 RESID 4 (I): CA 59.833 59.833 60.155 -0.322 RESID 4 (I): CB 43.670 43.670 39.963 3.707 RESID 4 (I): H 8.860 8.860 8.897 -0.037 RESID 5 (G): N 119.310 119.310 115.197 4.113 RESID 5 (G): C 171.260 171.260 172.859 -1.599 RESID 5 (G): CA 43.820 43.820 43.562 0.258 RESID 5 (G): H 8.469 8.469 8.345 0.124 RESID 6 (I): N 126.915 126.915 126.202 0.713 RESID 6 (I): HA 5.190 5.190 5.109 0.081 RESID 6 (I): C 173.901 173.901 174.430 -0.529 RESID 6 (I): CA 60.000 60.000 60.606 -0.606 RESID 6 (I): CB 38.000 38.000 40.044 -2.045 RESID 6 (I): H 9.056 9.056 9.117 -0.061 RESID 7 (F): N 127.354 127.354 127.235 0.119 RESID 7 (F): HA 4.512 4.512 5.058 -0.546 RESID 7 (F): C 174.230 174.230 174.420 -0.190 RESID 7 (F): CA 58.410 58.410 56.552 1.858 RESID 7 (F): CB 41.728 41.728 41.333 0.395 RESID 7 (F): H 8.960 8.960 9.546 -0.586 RESID 8 (V): N 127.270 127.270 124.442 2.828 RESID 8 (V): HA 5.060 5.060 5.158 -0.098 RESID 8 (V): C 175.450 175.450 175.663 -0.213 RESID 8 (V): CA 61.200 61.200 60.201 0.999 RESID 8 (V): CB 34.437 34.437 33.793 0.644 RESID 8 (V): H 8.581 8.581 7.857 0.724 RESID 9 (G): N 115.000 115.000 117.734 -2.734 RESID 9 (G): C 173.150 173.150 172.108 1.042 RESID 9 (G): CA 45.000 45.000 44.417 0.583 RESID 9 (G): H 9.393 9.393 9.143 0.250 RESID 12 (Y): HA 4.695 4.695 4.723 -0.028 RESID 12 (Y): C 176.560 176.560 176.230 0.330 RESID 12 (Y): CA 57.750 57.750 57.255 0.495 RESID 12 (Y): CB 38.000 38.000 39.851 -1.851 RESID 13 (G): N 109.870 109.870 109.571 0.299 RESID 13 (G): C 175.930 175.930 173.661 2.269 RESID 13 (G): CA 46.000 46.000 44.689 1.311 RESID 13 (G): H 8.500 8.500 8.558 -0.058 RESID 17 (L): HA 4.230 4.230 3.767 0.463 RESID 17 (L): C 179.210 179.210 177.930 1.280 RESID 17 (L): CA 58.400 58.400 58.074 0.326 RESID 17 (L): CB 41.300 41.300 41.748 -0.448 RESID 18 (V): N 117.231 117.231 117.461 -0.230 RESID 18 (V): HA 3.323 3.323 3.611 -0.288 RESID 18 (V): C 178.460 178.460 178.090 0.370 RESID 18 (V): CA 66.866 66.866 66.049 0.817 RESID 18 (V): CB 31.460 31.460 31.317 0.143 RESID 18 (V): H 7.645 7.645 8.022 -0.377 RESID 19 (A): N 121.820 121.820 121.242 0.578 RESID 19 (A): HA 3.816 3.816 4.020 -0.204 RESID 19 (A): C 178.180 178.180 179.470 -1.290 RESID 19 (A): CA 55.576 55.576 55.589 -0.013 RESID 19 (A): CB 20.000 20.000 17.982 2.018 RESID 19 (A): H 8.010 8.010 7.855 0.155 RESID 20 (E): N 118.960 118.960 118.361 0.599 RESID 20 (E): HA 4.016 4.016 4.027 -0.011 RESID 20 (E): C 180.950 180.950 179.424 1.526 RESID 20 (E): CA 59.666 59.666 59.107 0.559 RESID 20 (E): CB 29.300 29.300 28.914 0.386 RESID 20 (E): H 8.700 8.700 7.858 0.842 RESID 21 (E): N 121.371 121.371 119.837 1.534 RESID 21 (E): HA 4.044 4.044 4.118 -0.074 RESID 21 (E): C 179.419 179.419 178.919 0.500 RESID 21 (E): CA 59.310 59.310 59.196 0.114 RESID 21 (E): CB 29.561 29.561 29.361 0.200 RESID 21 (E): H 8.632 8.632 8.133 0.499 RESID 22 (A): N 121.329 121.329 122.675 -1.346 RESID 22 (A): HA 4.058 4.058 4.073 -0.015 RESID 22 (A): C 178.823 178.823 179.359 -0.536 RESID 22 (A): CA 54.677 54.677 55.608 -0.931 RESID 22 (A): CB 17.643 17.643 18.133 -0.490 RESID 22 (A): H 8.182 8.182 8.652 -0.470 RESID 23 (E): N 119.035 119.035 119.198 -0.163 RESID 23 (E): HA 3.404 3.404 3.990 -0.586 RESID 23 (E): C 178.375 178.375 178.629 -0.254 RESID 23 (E): CA 60.308 60.308 59.645 0.663 RESID 23 (E): CB 28.930 28.930 29.604 -0.674 RESID 23 (E): H 8.387 8.387 8.152 0.235 RESID 24 (A): N 122.207 122.207 122.056 0.151 RESID 24 (A): HA 4.030 4.030 4.098 -0.068 RESID 24 (A): C 181.132 181.132 179.852 1.280 RESID 24 (A): CA 55.487 55.487 55.116 0.371 RESID 24 (A): CB 18.000 18.000 18.627 -0.627 RESID 24 (A): H 7.535 7.535 7.626 -0.091 RESID 25 (I): N 121.059 121.059 119.847 1.212 RESID 25 (I): HA 3.664 3.664 3.665 -0.001 RESID 25 (I): C 178.419 178.419 177.848 0.571 RESID 25 (I): CA 65.108 65.108 66.291 -1.183 RESID 25 (I): CB 38.963 38.963 38.203 0.760 RESID 25 (I): H 7.800 7.800 8.568 -0.768 RESID 26 (L): N 119.307 119.307 120.378 -1.071 RESID 26 (L): HA 4.176 4.176 4.166 0.010 RESID 26 (L): C 179.863 179.863 179.736 0.127 RESID 26 (L): CA 57.946 57.946 58.298 -0.352 RESID 26 (L): CB 41.140 41.140 41.324 -0.184 RESID 26 (L): H 8.509 8.509 8.352 0.157 RESID 27 (T): N 117.830 117.830 116.219 1.611 RESID 27 (T): HA 4.524 4.524 4.340 0.184 RESID 27 (T): C 179.027 179.027 176.324 2.703 RESID 27 (T): CA 66.000 66.000 66.583 -0.583 RESID 27 (T): CB 68.600 68.600 68.519 0.081 RESID 27 (T): H 8.796 8.796 8.485 0.311 RESID 28 (A): N 126.313 126.313 122.631 3.682 RESID 28 (A): HA 4.205 4.205 4.170 0.035 RESID 28 (A): C 179.360 179.360 179.568 -0.208 RESID 28 (A): CA 55.000 55.000 54.369 0.631 RESID 28 (A): CB 17.650 17.650 18.247 -0.597 RESID 28 (A): H 7.832 7.832 7.954 -0.122 RESID 29 (Q): N 115.527 115.527 116.598 -1.071 RESID 29 (Q): HA 4.127 4.127 4.146 -0.019 RESID 29 (Q): C 176.547 176.547 176.870 -0.323 RESID 29 (Q): CA 56.563 56.563 56.965 -0.402 RESID 29 (Q): CB 29.410 29.410 29.684 -0.274 RESID 29 (Q): H 7.353 7.353 8.279 -0.926 RESID 30 (G): N 105.961 105.961 106.415 -0.454 RESID 30 (G): C 174.785 174.785 173.507 1.278 RESID 30 (G): CA 44.500 44.500 44.491 0.009 RESID 30 (G): H 7.923 7.923 7.656 0.267 RESID 31 (H): N 119.471 119.471 116.795 2.676 RESID 31 (H): HA 4.835 4.835 4.843 -0.008 RESID 31 (H): C 174.665 174.665 174.141 0.524 RESID 31 (H): CA 55.842 55.842 54.472 1.370 RESID 31 (H): CB 32.000 32.000 31.958 0.042 RESID 31 (H): H 7.558 7.558 8.097 -0.539 RESID 32 (K): N 121.854 121.854 123.478 -1.624 RESID 32 (K): HA 4.723 4.723 4.421 0.302 RESID 32 (K): C 174.466 174.466 174.738 -0.272 RESID 32 (K): CA 54.865 54.865 55.159 -0.294 RESID 32 (K): CB 32.960 32.960 30.862 2.098 RESID 32 (K): H 8.665 8.665 8.900 -0.235 RESID 33 (A): N 130.188 130.188 128.356 1.832 RESID 33 (A): HA 5.818 5.818 5.385 0.433 RESID 33 (A): C 175.567 175.567 177.074 -1.507 RESID 33 (A): CA 49.976 49.976 50.984 -1.008 RESID 33 (A): CB 22.297 22.297 20.487 1.810 RESID 33 (A): H 8.837 8.837 7.922 0.915 RESID 34 (T): N 117.164 117.164 119.279 -2.115 RESID 34 (T): HA 4.359 4.359 4.639 -0.280 RESID 34 (T): C 171.315 171.315 172.978 -1.663 RESID 34 (T): CA 61.840 61.840 61.628 0.212 RESID 34 (T): CB 71.800 71.800 72.193 -0.393 RESID 34 (T): H 7.826 7.826 8.969 -1.143 RESID 35 (V): N 126.650 126.650 126.516 0.134 RESID 35 (V): HA 4.183 4.183 4.509 -0.326 RESID 35 (V): C 174.675 174.675 174.206 0.469 RESID 35 (V): CA 61.928 61.928 60.125 1.803 RESID 35 (V): CB 32.650 32.650 33.421 -0.771 RESID 35 (V): H 8.496 8.496 8.298 0.198 RESID 36 (F): N 127.630 127.630 128.167 -0.537 RESID 36 (F): HA 4.551 4.551 4.723 -0.172 RESID 36 (F): C 174.347 174.347 174.441 -0.094 RESID 36 (F): CA 57.482 57.482 56.714 0.768 RESID 36 (F): CB 40.165 40.165 41.226 -1.061 RESID 36 (F): H 9.164 9.164 9.140 0.024 RESID 37 (E): N 123.516 123.516 123.917 -0.401 RESID 37 (E): HA 4.470 4.470 4.474 -0.004 RESID 37 (E): C 175.954 175.954 176.115 -0.161 RESID 37 (E): CA 55.719 55.719 56.047 -0.328 RESID 37 (E): CB 31.460 31.460 31.173 0.287 RESID 37 (E): H 8.455 8.455 8.582 -0.127 RESID 38 (D): N 120.395 120.395 122.029 -1.634 RESID 38 (D): HA 4.833 4.833 4.444 0.389 RESID 38 (D): C 173.920 173.920 174.660 -0.740 RESID 38 (D): CA 54.477 54.477 53.886 0.591 RESID 38 (D): CB 40.604 40.604 40.717 -0.113 RESID 38 (D): H 9.602 9.602 8.646 0.956 RESID 39 (P): HA 4.680 4.680 4.592 0.088 RESID 39 (P): C 176.274 176.274 176.403 -0.129 RESID 39 (P): CA 62.984 62.984 63.195 -0.211 RESID 39 (P): CB 34.400 34.400 32.945 1.455 RESID 40 (E): N 119.026 119.026 120.832 -1.806 RESID 40 (E): HA 4.728 4.728 4.651 0.077 RESID 40 (E): C 177.827 177.827 178.390 -0.563 RESID 40 (E): CA 53.970 53.970 54.044 -0.074 RESID 40 (E): CB 33.400 33.400 31.355 2.045 RESID 40 (E): H 9.178 9.178 8.892 0.286 RESID 41 (L): N 123.708 123.708 123.633 0.075 RESID 41 (L): HA 3.894 3.894 4.253 -0.359 RESID 41 (L): C 178.730 178.730 177.530 1.200 RESID 41 (L): CA 58.407 58.407 57.397 1.010 RESID 41 (L): CB 41.653 41.653 41.715 -0.062 RESID 41 (L): H 9.160 9.160 8.658 0.502 RESID 42 (S): N 110.500 110.500 113.888 -3.388 RESID 42 (S): HA 4.010 4.010 4.235 -0.225 RESID 42 (S): C 176.300 176.300 175.187 1.113 RESID 42 (S): CA 61.600 61.600 60.827 0.773 RESID 42 (S): CB 62.140 62.140 62.886 -0.746 RESID 42 (S): H 8.415 8.415 8.524 -0.109 RESID 43 (D): N 119.770 119.770 120.527 -0.757 RESID 43 (D): HA 4.457 4.457 4.617 -0.160 RESID 43 (D): C 176.150 176.150 176.260 -0.110 RESID 43 (D): CA 56.750 56.750 55.757 0.993 RESID 43 (D): CB 42.700 42.700 40.882 1.818 RESID 43 (D): H 7.690 7.690 8.020 -0.330 RESID 44 (W): N 118.500 118.500 121.151 -2.651 RESID 44 (W): HA 4.210 4.210 4.641 -0.431 RESID 44 (W): C 177.150 177.150 177.682 -0.532 RESID 44 (W): CA 59.387 59.387 58.499 0.888 RESID 44 (W): CB 30.310 30.310 30.694 -0.384 RESID 44 (W): H 7.464 7.464 7.438 0.026 RESID 45 (L): N 114.100 114.100 120.815 -6.715 RESID 45 (L): HA 4.175 4.175 4.053 0.122 RESID 45 (L): C 176.300 176.300 175.851 0.449 RESID 45 (L): CA 59.560 59.560 60.200 -0.640 RESID 45 (L): CB 39.220 39.220 39.322 -0.102 RESID 45 (L): H 7.550 7.550 8.308 -0.758 RESID 46 (P): HA 4.380 4.380 4.102 0.278 RESID 46 (P): C 176.799 176.799 177.566 -0.767 RESID 46 (P): CA 65.287 65.287 65.075 0.212 RESID 46 (P): CB 31.600 31.600 31.159 0.441 RESID 47 (Y): N 113.790 113.790 114.542 -0.752 RESID 47 (Y): HA 4.120 4.120 4.581 -0.461 RESID 47 (Y): C 175.730 175.730 178.148 -2.418 RESID 47 (Y): CA 59.200 59.200 57.452 1.748 RESID 47 (Y): CB 38.016 38.016 37.767 0.249 RESID 47 (Y): H 8.291 8.291 8.053 0.238 RESID 48 (Q): N 116.524 116.524 120.249 -3.725 RESID 48 (Q): HA 3.885 3.885 4.018 -0.133 RESID 48 (Q): C 174.381 174.381 176.069 -1.688 RESID 48 (Q): CA 59.826 59.826 59.488 0.338 RESID 48 (Q): CB 31.000 31.000 28.785 2.215 RESID 48 (Q): H 7.300 7.300 7.521 -0.221 RESID 49 (D): N 114.657 114.657 114.192 0.465 RESID 49 (D): HA 4.687 4.687 4.755 -0.068 RESID 49 (D): C 176.307 176.307 175.454 0.853 RESID 49 (D): CA 51.735 51.735 54.144 -2.409 RESID 49 (D): CB 40.200 40.200 41.477 -1.277 RESID 49 (D): H 7.854 7.854 8.408 -0.554 RESID 50 (K): N 123.514 123.514 119.788 3.726 RESID 50 (K): HA 4.590 4.590 4.680 -0.090 RESID 50 (K): C 172.964 172.964 175.370 -2.406 RESID 50 (K): CA 54.693 54.693 54.283 0.410 RESID 50 (K): CB 33.500 33.500 34.791 -1.292 RESID 50 (K): H 7.833 7.833 7.621 0.212 RESID 51 (Y): N 118.375 118.375 115.858 2.517 RESID 51 (Y): HA 6.055 6.055 5.699 0.356 RESID 51 (Y): C 175.875 175.875 176.245 -0.370 RESID 51 (Y): CA 56.421 56.421 55.441 0.980 RESID 51 (Y): CB 42.477 42.477 40.536 1.941 RESID 51 (Y): H 7.745 7.745 8.110 -0.365 RESID 52 (V): N 112.527 112.527 115.086 -2.559 RESID 52 (V): HA 5.500 5.500 5.059 0.441 RESID 52 (V): C 173.910 173.910 174.204 -0.294 RESID 52 (V): CA 58.696 58.696 60.461 -1.765 RESID 52 (V): CB 36.492 36.492 35.513 0.979 RESID 52 (V): H 8.673 8.673 8.466 0.207 RESID 53 (L): N 124.294 124.294 124.501 -0.207 RESID 53 (L): HA 4.900 4.900 5.266 -0.366 RESID 53 (L): C 175.070 175.070 174.464 0.606 RESID 53 (L): CA 52.566 52.566 53.453 -0.887 RESID 53 (L): CB 45.230 45.230 46.180 -0.950 RESID 53 (L): H 9.137 9.137 9.258 -0.121 RESID 54 (V): N 127.850 127.850 127.504 0.346 RESID 54 (V): HA 4.510 4.510 4.622 -0.112 RESID 54 (V): C 174.030 174.030 174.554 -0.524 RESID 54 (V): CA 61.825 61.825 61.487 0.338 RESID 54 (V): CB 32.691 32.691 33.470 -0.779 RESID 54 (V): H 8.619 8.619 8.925 -0.306 RESID 55 (V): N 127.181 127.181 128.216 -1.035 RESID 55 (V): HA 5.085 5.085 4.797 0.288 RESID 55 (V): C 174.942 174.942 174.389 0.553 RESID 55 (V): CA 60.069 60.069 60.734 -0.665 RESID 55 (V): CB 33.222 33.222 33.451 -0.229 RESID 55 (V): H 8.578 8.578 9.062 -0.484 RESID 56 (T): N 117.420 117.420 122.869 -5.449 RESID 56 (T): HA 5.590 5.590 5.075 0.515 RESID 56 (T): C 172.640 172.640 172.825 -0.185 RESID 56 (T): CA 59.359 59.359 60.989 -1.630 RESID 56 (T): CB 70.715 70.715 71.070 -0.355 RESID 56 (T): H 8.710 8.710 9.075 -0.365 RESID 57 (S): HA 5.250 5.250 5.228 0.022 RESID 57 (S): CA 57.730 57.730 57.439 0.291 RESID 57 (S): CB 64.500 64.500 65.334 -0.834 RESID 57 (S): H 8.075 8.075 9.033 -0.958 RESID 58 (T): H 7.900 7.900 8.748 -0.848 RESID 59 (T): HA 4.900 4.900 4.038 0.862 RESID 59 (T): CA 61.200 61.200 66.093 -4.893 RESID 59 (T): CB 73.400 73.400 69.221 4.179 RESID 59 (T): H 9.230 9.230 7.922 1.308 RESID 60 (G): CA 46.500 46.500 45.953 0.548 RESID 61 (Q): HA 4.406 4.406 4.223 0.183 RESID 61 (Q): C 175.950 175.950 176.579 -0.629 RESID 61 (Q): CA 55.350 55.350 55.702 -0.352 RESID 61 (Q): CB 29.160 29.160 29.240 -0.080 RESID 62 (G): N 108.420 108.420 107.905 0.515 RESID 62 (G): C 173.134 173.134 173.502 -0.368 RESID 62 (G): CA 45.784 45.784 44.962 0.822 RESID 62 (G): H 8.073 8.073 8.022 0.051 RESID 63 (D): N 118.400 118.400 118.465 -0.065 RESID 63 (D): HA 4.780 4.780 4.881 -0.101 RESID 63 (D): CA 53.296 53.296 52.321 0.975 RESID 63 (D): CB 42.740 42.740 43.106 -0.366 RESID 63 (D): H 7.248 7.248 8.373 -1.125 RESID 64 (L): HA 4.400 4.400 4.590 -0.190 RESID 64 (L): CA 53.150 53.150 51.753 1.397 RESID 64 (L): CB 41.687 41.687 43.723 -2.036 RESID 64 (L): H 8.445 8.445 8.025 0.420 RESID 65 (P): HA 4.293 4.293 4.391 -0.098 RESID 65 (P): CA 62.344 62.344 62.991 -0.647 RESID 65 (P): CB 32.480 32.480 32.557 -0.077 RESID 66 (D): N 121.200 121.200 122.784 -1.584 RESID 66 (D): HA 4.260 4.260 4.376 -0.116 RESID 66 (D): CA 57.630 57.630 56.229 1.401 RESID 66 (D): CB 40.800 40.800 40.889 -0.089 RESID 66 (D): H 8.605 8.605 8.530 0.075 RESID 67 (S): HA 4.292 4.292 4.364 -0.072 RESID 67 (S): C 175.650 175.650 174.850 0.800 RESID 67 (S): CA 60.500 60.500 60.275 0.225 RESID 67 (S): CB 63.530 63.530 63.850 -0.320 RESID 68 (I): N 120.550 120.550 120.376 0.174 RESID 68 (I): HA 5.110 5.110 4.470 0.640 RESID 68 (I): C 174.713 174.713 176.488 -1.775 RESID 68 (I): CA 60.400 60.400 60.882 -0.482 RESID 68 (I): CB 43.240 43.240 39.856 3.384 RESID 68 (I): H 7.870 7.870 7.614 0.256 RESID 69 (V): N 125.740 125.740 123.436 2.304 RESID 69 (V): HA 3.745 3.745 3.788 -0.043 RESID 69 (V): C 174.500 174.500 174.920 -0.420 RESID 69 (V): CA 68.550 68.550 69.244 -0.694 RESID 69 (V): CB 30.130 30.130 28.741 1.389 RESID 69 (V): H 7.428 7.428 8.551 -1.123 RESID 70 (P): HA 4.292 4.292 4.331 -0.039 RESID 70 (P): C 180.820 180.820 179.169 1.651 RESID 70 (P): CA 66.470 66.470 65.930 0.540 RESID 70 (P): CB 30.657 30.657 31.277 -0.620 RESID 71 (L): N 119.467 119.467 120.359 -0.892 RESID 71 (L): HA 3.845 3.845 4.004 -0.159 RESID 71 (L): C 176.489 176.489 178.091 -1.602 RESID 71 (L): CA 58.207 58.207 58.121 0.086 RESID 71 (L): CB 41.486 41.486 41.796 -0.310 RESID 71 (L): H 7.918 7.918 7.370 0.548 RESID 72 (F): N 119.361 119.361 119.259 0.102 RESID 72 (F): HA 3.145 3.145 3.343 -0.198 RESID 72 (F): C 175.968 175.968 177.184 -1.216 RESID 72 (F): CA 61.821 61.821 61.717 0.104 RESID 72 (F): CB 39.547 39.547 38.702 0.845 RESID 72 (F): H 7.903 7.903 8.704 -0.801 RESID 73 (Q): N 116.100 116.100 116.875 -0.775 RESID 73 (Q): HA 3.527 3.527 3.756 -0.229 RESID 73 (Q): C 177.871 177.871 178.581 -0.710 RESID 73 (Q): CA 58.140 58.140 58.826 -0.686 RESID 73 (Q): CB 28.147 28.147 28.528 -0.381 RESID 73 (Q): H 9.042 9.042 8.705 0.337 RESID 74 (G): N 107.110 107.110 108.612 -1.502 RESID 74 (G): C 175.894 175.894 176.104 -0.210 RESID 74 (G): CA 47.280 47.280 46.815 0.466 RESID 74 (G): H 8.045 8.045 7.954 0.091 RESID 75 (I): N 123.629 123.629 122.815 0.814 RESID 75 (I): HA 3.050 3.050 3.367 -0.317 RESID 75 (I): C 178.622 178.622 177.083 1.539 RESID 75 (I): CA 65.257 65.257 64.823 0.434 RESID 75 (I): CB 37.968 37.968 37.414 0.553 RESID 75 (I): H 8.174 8.174 8.131 0.043 RESID 76 (K): N 119.363 119.363 118.397 0.966 RESID 76 (K): HA 3.305 3.305 3.793 -0.488 RESID 76 (K): C 177.909 177.909 178.235 -0.326 RESID 76 (K): CA 59.705 59.705 59.208 0.497 RESID 76 (K): CB 32.350 32.350 31.954 0.396 RESID 76 (K): H 7.600 7.600 7.462 0.138 RESID 77 (D): N 115.190 115.190 117.620 -2.430 RESID 77 (D): HA 4.482 4.482 4.612 -0.130 RESID 77 (D): C 178.825 178.825 177.986 0.839 RESID 77 (D): CA 56.280 56.280 55.900 0.380 RESID 77 (D): CB 41.190 41.190 41.940 -0.750 RESID 77 (D): H 8.482 8.482 8.235 0.247 RESID 78 (S): N 112.576 112.576 115.929 -3.353 RESID 78 (S): HA 4.728 4.728 4.419 0.309 RESID 78 (S): C 174.556 174.556 174.801 -0.245 RESID 78 (S): CA 60.045 60.045 60.346 -0.301 RESID 78 (S): CB 64.643 64.643 64.006 0.637 RESID 78 (S): H 8.273 8.273 7.955 0.318 RESID 79 (L): N 120.833 120.833 121.194 -0.361 RESID 79 (L): HA 4.815 4.815 4.398 0.417 RESID 79 (L): C 176.251 176.251 178.822 -2.571 RESID 79 (L): CA 53.960 53.960 56.430 -2.470 RESID 79 (L): CB 39.196 39.196 42.357 -3.161 RESID 79 (L): H 7.025 7.025 7.442 -0.417 RESID 80 (G): N 108.861 108.861 106.886 1.975 RESID 80 (G): C 173.623 173.623 173.628 -0.005 RESID 80 (G): CA 46.229 46.229 46.489 -0.260 RESID 80 (G): H 7.499 7.499 8.127 -0.628 RESID 81 (F): N 121.441 121.441 119.428 2.013 RESID 81 (F): HA 5.060 5.060 4.770 0.290 RESID 81 (F): C 174.411 174.411 172.492 1.919 RESID 81 (F): CA 57.211 57.211 57.181 0.030 RESID 81 (F): CB 40.620 40.620 41.348 -0.728 RESID 81 (F): H 8.018 8.018 7.448 0.570 RESID 82 (Q): N 126.480 126.480 122.818 3.662 RESID 82 (Q): HA 4.890 4.890 4.597 0.293 RESID 82 (Q): C 172.700 172.700 173.284 -0.584 RESID 82 (Q): CA 54.177 54.177 52.007 2.170 RESID 82 (Q): CB 32.600 32.600 30.890 1.710 RESID 82 (Q): H 9.588 9.588 7.406 2.182 RESID 83 (P): HA 4.373 4.373 4.389 -0.016 RESID 83 (P): C 178.163 178.163 176.652 1.511 RESID 83 (P): CA 63.691 63.691 64.081 -0.390 RESID 83 (P): CB 31.865 31.865 32.737 -0.872 RESID 84 (N): N 116.900 116.900 114.176 2.724 RESID 84 (N): HA 4.769 4.769 4.900 -0.131 RESID 84 (N): C 173.332 173.332 174.011 -0.679 RESID 84 (N): CA 52.560 52.560 52.526 0.034 RESID 84 (N): CB 39.260 39.260 40.313 -1.053 RESID 84 (N): H 8.578 8.578 8.259 0.319 RESID 85 (L): N 124.380 124.380 123.091 1.289 RESID 85 (L): HA 4.046 4.046 4.343 -0.297 RESID 85 (L): C 175.880 175.880 175.945 -0.065 RESID 85 (L): CA 55.842 55.842 54.986 0.856 RESID 85 (L): CB 42.300 42.300 43.172 -0.872 RESID 85 (L): H 7.240 7.240 7.652 -0.412 RESID 86 (R): N 128.715 128.715 124.420 4.295 RESID 86 (R): HA 5.794 5.794 4.983 0.811 RESID 86 (R): C 175.554 175.554 174.296 1.258 RESID 86 (R): CA 54.442 54.442 54.417 0.025 RESID 86 (R): CB 32.873 32.873 34.344 -1.471 RESID 86 (R): H 7.732 7.732 8.291 -0.559 RESID 87 (Y): N 117.420 117.420 119.903 -2.483 RESID 87 (Y): HA 6.765 6.765 5.601 1.164 RESID 87 (Y): C 172.931 172.931 173.248 -0.317 RESID 87 (Y): CA 55.261 55.261 56.412 -1.151 RESID 87 (Y): CB 44.938 44.938 42.155 2.783 RESID 87 (Y): H 8.783 8.783 8.189 0.594 RESID 88 (G): N 107.765 107.765 105.684 2.081 RESID 88 (G): C 172.621 172.621 170.923 1.698 RESID 88 (G): CA 43.861 43.861 42.619 1.242 RESID 88 (G): H 8.905 8.905 8.818 0.087 RESID 89 (V): N 118.180 118.180 118.156 0.024 RESID 89 (V): HA 5.001 5.001 4.952 0.049 RESID 89 (V): C 172.939 172.939 172.751 0.188 RESID 89 (V): CA 60.999 60.999 60.060 0.939 RESID 89 (V): CB 36.398 36.398 35.120 1.278 RESID 89 (V): H 7.499 7.499 8.141 -0.642 RESID 90 (I): N 125.000 125.000 126.198 -1.198 RESID 90 (I): HA 4.127 4.127 4.075 0.052 RESID 90 (I): C 173.099 173.099 173.402 -0.303 RESID 90 (I): CA 60.488 60.488 59.922 0.566 RESID 90 (I): CB 40.398 40.398 40.619 -0.221 RESID 90 (I): H 8.810 8.810 8.880 -0.070 RESID 91 (A): N 129.036 129.036 129.928 -0.892 RESID 91 (A): HA 5.326 5.326 5.385 -0.059 RESID 91 (A): C 174.000 174.000 175.610 -1.610 RESID 91 (A): CA 49.000 49.000 49.627 -0.626 RESID 91 (A): CB 22.100 22.100 21.096 1.004 RESID 91 (A): H 9.253 9.253 8.879 0.374 RESID 92 (L): HA 4.931 4.931 5.155 -0.224 RESID 92 (L): C 177.366 177.366 176.810 0.556 RESID 92 (L): CA 54.917 54.917 53.984 0.933 RESID 92 (L): CB 43.400 43.400 46.129 -2.729 RESID 93 (G): N 110.663 110.663 107.395 3.268 RESID 93 (G): C 172.029 172.029 171.747 0.282 RESID 93 (G): CA 45.730 45.730 45.471 0.259 RESID 93 (G): H 8.687 8.687 8.454 0.233 RESID 94 (D): N 119.304 119.304 121.591 -2.287 RESID 94 (D): HA 5.260 5.260 5.266 -0.006 RESID 94 (D): C 176.978 176.978 178.036 -1.058 RESID 94 (D): CA 53.607 53.607 52.989 0.618 RESID 94 (D): CB 43.000 43.000 41.442 1.558 RESID 94 (D): H 8.129 8.129 8.366 -0.237 RESID 95 (S): N 123.897 123.897 124.003 -0.106 RESID 95 (S): HA 3.895 3.895 4.322 -0.427 RESID 95 (S): C 175.243 175.243 176.553 -1.310 RESID 95 (S): CA 60.183 60.183 61.270 -1.087 RESID 95 (S): CB 61.700 61.700 62.631 -0.931 RESID 95 (S): H 8.878 8.878 9.516 -0.638 RESID 96 (S): N 119.248 119.248 117.640 1.608 RESID 96 (S): HA 4.209 4.209 4.248 -0.039 RESID 96 (S): C 173.900 173.900 175.737 -1.837 RESID 96 (S): CA 60.197 60.197 60.095 0.102 RESID 96 (S): CB 63.000 63.000 63.083 -0.083 RESID 96 (S): H 9.124 9.124 8.681 0.443 RESID 97 (Y): N 120.889 120.889 119.535 1.354 RESID 97 (Y): HA 4.888 4.888 4.502 0.386 RESID 97 (Y): C 175.972 175.972 174.762 1.210 RESID 97 (Y): CA 55.750 55.750 58.026 -2.276 RESID 97 (Y): CB 39.820 39.820 37.931 1.889 RESID 97 (Y): H 7.664 7.664 7.922 -0.258 RESID 98 (V): N 116.952 116.952 116.791 0.161 RESID 98 (V): HA 4.060 4.060 3.662 0.398 RESID 98 (V): C 175.969 175.969 175.314 0.655 RESID 98 (V): CA 62.840 62.840 63.660 -0.820 RESID 98 (V): CB 32.600 32.600 32.309 0.291 RESID 98 (V): H 7.970 7.970 7.424 0.546 RESID 99 (N): N 118.156 118.156 115.506 2.650 RESID 99 (N): HA 4.511 4.511 4.308 0.203 RESID 99 (N): C 174.329 174.329 175.759 -1.430 RESID 99 (N): CA 53.031 53.031 54.432 -1.401 RESID 99 (N): CB 37.238 37.238 37.351 -0.113 RESID 99 (N): H 8.296 8.296 8.622 -0.326 RESID 100 (F): N 118.649 118.649 118.063 0.586 RESID 100 (F): HA 4.415 4.415 3.969 0.446 RESID 100 (F): C 174.400 174.400 174.857 -0.457 RESID 100 (F): CA 58.190 58.190 61.191 -3.001 RESID 100 (F): CB 39.679 39.679 38.262 1.417 RESID 100 (F): H 7.855 7.855 8.812 -0.957 RESID 101 (C): HA 3.585 3.585 4.303 -0.718 RESID 101 (C): CA 62.740 62.740 56.241 6.499 RESID 101 (C): CB 26.000 26.000 27.137 -1.137 RESID 101 (C): H 9.240 9.240 7.795 1.445 RESID 102 (N): HA 4.220 4.220 4.423 -0.203 RESID 102 (N): CA 57.200 57.200 56.997 0.203 RESID 102 (N): CB 38.600 38.600 38.339 0.261 RESID 102 (N): H 8.300 8.300 8.792 -0.492 RESID 103 (G): C 175.690 175.690 175.759 -0.069 RESID 103 (G): CA 47.350 47.350 46.852 0.498 RESID 104 (G): N 106.150 106.150 109.092 -2.942 RESID 104 (G): C 174.570 174.570 176.142 -1.572 RESID 104 (G): CA 47.350 47.350 45.857 1.493 RESID 104 (G): H 7.108 7.108 7.763 -0.655 RESID 105 (K): N 120.732 120.732 122.019 -1.287 RESID 105 (K): HA 3.937 3.937 4.025 -0.088 RESID 105 (K): C 179.706 179.706 178.900 0.806 RESID 105 (K): CA 60.308 60.308 59.547 0.761 RESID 105 (K): CB 31.797 31.797 32.202 -0.405 RESID 105 (K): H 7.708 7.708 7.683 0.025 RESID 106 (Q): N 119.087 119.087 117.657 1.430 RESID 106 (Q): HA 4.142 4.142 4.212 -0.070 RESID 106 (Q): C 179.418 179.418 178.417 1.001 RESID 106 (Q): CA 58.875 58.875 58.429 0.446 RESID 106 (Q): CB 28.759 28.759 28.336 0.423 RESID 106 (Q): H 8.738 8.738 8.440 0.298 RESID 107 (F): N 123.088 123.088 119.649 3.439 RESID 107 (F): HA 4.250 4.250 4.312 -0.062 RESID 107 (F): C 178.403 178.403 177.690 0.713 RESID 107 (F): CA 62.185 62.185 62.050 0.135 RESID 107 (F): CB 39.451 39.451 39.049 0.402 RESID 107 (F): H 7.922 7.922 8.078 -0.156 RESID 108 (D): N 117.118 117.118 120.582 -3.464 RESID 108 (D): HA 4.374 4.374 4.563 -0.189 RESID 108 (D): C 176.973 176.973 178.014 -1.041 RESID 108 (D): CA 58.429 58.429 57.871 0.558 RESID 108 (D): CB 44.123 44.123 40.980 3.143 RESID 108 (D): H 8.305 8.305 7.894 0.411 RESID 109 (A): N 118.590 118.590 122.376 -3.786 RESID 109 (A): HA 4.050 4.050 4.105 -0.055 RESID 109 (A): C 180.430 180.430 179.731 0.699 RESID 109 (A): CA 55.196 55.196 55.013 0.183 RESID 109 (A): CB 18.107 18.107 18.384 -0.277 RESID 109 (A): H 8.332 8.332 7.991 0.341 RESID 110 (L): N 120.402 120.402 120.152 0.250 RESID 110 (L): HA 4.085 4.085 4.046 0.039 RESID 110 (L): C 177.801 177.801 179.007 -1.206 RESID 110 (L): CA 57.640 57.640 57.525 0.115 RESID 110 (L): CB 41.756 41.756 41.014 0.743 RESID 110 (L): H 7.868 7.868 7.702 0.166 RESID 111 (L): N 116.945 116.945 117.305 -0.360 RESID 111 (L): HA 3.718 3.718 3.818 -0.100 RESID 111 (L): C 179.838 179.838 179.456 0.382 RESID 111 (L): CA 57.965 57.965 57.770 0.195 RESID 111 (L): CB 38.860 38.860 41.398 -2.538 RESID 111 (L): H 7.704 7.704 7.443 0.261 RESID 112 (Q): N 118.484 118.484 116.755 1.729 RESID 112 (Q): HA 4.141 4.141 4.131 0.010 RESID 112 (Q): C 181.218 181.218 178.124 3.094 RESID 112 (Q): CA 58.966 58.966 57.581 1.385 RESID 112 (Q): CB 29.260 29.260 28.185 1.075 RESID 112 (Q): H 8.441 8.441 7.977 0.464 RESID 113 (E): N 122.905 122.905 117.652 5.253 RESID 113 (E): HA 4.181 4.181 4.144 0.037 RESID 113 (E): C 178.001 178.001 177.311 0.690 RESID 113 (E): CA 58.985 58.985 57.968 1.017 RESID 113 (E): CB 29.270 29.270 29.502 -0.232 RESID 113 (E): H 8.305 8.305 7.909 0.396 RESID 114 (Q): N 117.332 117.332 118.672 -1.340 RESID 114 (Q): HA 4.595 4.595 4.328 0.267 RESID 114 (Q): C 174.538 174.538 176.806 -2.268 RESID 114 (Q): CA 56.417 56.417 57.187 -0.770 RESID 114 (Q): CB 25.830 25.830 30.439 -4.609 RESID 114 (Q): H 7.520 7.520 7.508 0.012 RESID 115 (S): N 109.100 109.100 110.133 -1.033 RESID 115 (S): HA 4.200 4.200 4.465 -0.265 RESID 115 (S): C 172.302 172.302 173.124 -0.822 RESID 115 (S): CA 60.400 60.400 58.494 1.906 RESID 115 (S): CB 61.325 61.325 65.098 -3.773 RESID 115 (S): H 7.950 7.950 8.026 -0.076 RESID 116 (A): N 121.059 121.059 124.870 -3.811 RESID 116 (A): HA 4.794 4.794 4.304 0.490 RESID 116 (A): C 176.774 176.774 176.239 0.535 RESID 116 (A): CA 51.690 51.690 52.063 -0.373 RESID 116 (A): CB 21.365 21.365 20.395 0.970 RESID 116 (A): H 7.813 7.813 7.936 -0.123 RESID 117 (Q): N 118.000 118.000 119.657 -1.657 RESID 117 (Q): HA 4.618 4.618 4.582 0.036 RESID 117 (Q): C 173.769 173.769 175.047 -1.278 RESID 117 (Q): CA 54.556 54.556 55.093 -0.537 RESID 117 (Q): CB 30.735 30.735 30.545 0.190 RESID 117 (Q): H 8.591 8.591 8.317 0.274 RESID 118 (R): N 127.947 127.947 120.067 7.880 RESID 118 (R): HA 3.308 3.308 4.905 -1.597 RESID 118 (R): C 176.758 176.758 175.088 1.670 RESID 118 (R): CA 56.186 56.186 54.397 1.789 RESID 118 (R): CB 30.310 30.310 33.357 -3.047 RESID 118 (R): H 8.659 8.659 8.494 0.165 RESID 119 (V): N 131.939 131.939 121.028 10.911 RESID 119 (V): HA 4.113 4.113 4.335 -0.222 RESID 119 (V): C 176.775 176.775 175.642 1.133 RESID 119 (V): CA 62.174 62.174 60.518 1.656 RESID 119 (V): CB 32.394 32.394 33.657 -1.264 RESID 119 (V): H 9.520 9.520 8.788 0.732 RESID 120 (G): N 116.074 116.074 107.070 9.004 RESID 120 (G): C 172.757 172.757 174.271 -1.514 RESID 120 (G): CA 43.898 43.898 45.006 -1.108 RESID 120 (G): H 8.755 8.755 8.218 0.537 RESID 121 (E): N 118.754 118.754 121.949 -3.195 RESID 121 (E): HA 4.666 4.666 4.218 0.448 RESID 121 (E): C 177.419 177.419 177.173 0.246 RESID 121 (E): CA 54.491 54.491 56.591 -2.100 RESID 121 (E): CB 31.498 31.498 30.476 1.022 RESID 121 (E): H 8.594 8.594 8.544 0.050 RESID 122 (M): N 122.642 122.642 119.667 2.975 RESID 122 (M): HA 4.415 4.415 4.899 -0.484 RESID 122 (M): C 175.351 175.351 175.161 0.190 RESID 122 (M): CA 57.024 57.024 54.559 2.465 RESID 122 (M): CB 34.210 34.210 33.259 0.951 RESID 122 (M): H 8.892 8.892 8.455 0.437 RESID 123 (L): N 129.535 129.535 122.045 7.490 RESID 123 (L): HA 4.350 4.350 4.371 -0.021 RESID 123 (L): C 173.124 173.124 174.604 -1.480 RESID 123 (L): CA 53.739 53.739 53.252 0.487 RESID 123 (L): CB 41.078 41.078 42.529 -1.451 RESID 123 (L): H 7.868 7.868 7.391 0.477 RESID 124 (L): N 127.120 127.120 125.819 1.301 RESID 124 (L): HA 5.055 5.055 4.677 0.378 RESID 124 (L): C 176.379 176.379 176.249 0.130 RESID 124 (L): CA 53.550 53.550 53.160 0.390 RESID 124 (L): CB 41.378 41.378 42.395 -1.017 RESID 124 (L): H 8.346 8.346 8.211 0.135 RESID 125 (I): N 124.337 124.337 125.236 -0.899 RESID 125 (I): HA 4.180 4.180 4.170 0.010 RESID 125 (I): C 174.303 174.303 174.790 -0.487 RESID 125 (I): CA 61.100 61.100 61.224 -0.124 RESID 125 (I): CB 39.943 39.943 40.257 -0.314 RESID 125 (I): H 8.974 8.974 8.671 0.303 RESID 126 (D): N 127.113 127.113 128.640 -1.527 RESID 126 (D): HA 5.115 5.115 5.557 -0.442 RESID 126 (D): C 176.766 176.766 176.605 0.161 RESID 126 (D): CA 51.847 51.847 51.916 -0.069 RESID 126 (D): CB 41.100 41.100 41.840 -0.740 RESID 126 (D): H 9.397 9.397 8.844 0.553 RESID 127 (A): N 131.178 131.178 131.519 -0.341 RESID 127 (A): HA 4.316 4.316 4.524 -0.208 RESID 127 (A): C 178.530 178.530 178.930 -0.400 RESID 127 (A): CA 53.847 53.847 54.007 -0.160 RESID 127 (A): CB 18.792 18.792 19.003 -0.211 RESID 127 (A): H 9.696 9.696 9.018 0.678 RESID 128 (S): N 112.064 112.064 113.289 -1.225 RESID 128 (S): HA 4.224 4.224 4.219 0.005 RESID 128 (S): C 175.000 175.000 175.679 -0.679 RESID 128 (S): CA 61.246 61.246 60.490 0.756 RESID 128 (S): CB 63.310 63.310 63.435 -0.125 RESID 128 (S): H 8.373 8.373 8.348 0.025 RESID 129 (E): N 119.468 119.468 118.091 1.377 RESID 129 (E): HA 4.400 4.400 4.398 0.002 RESID 129 (E): C 175.947 175.947 175.995 -0.048 RESID 129 (E): CA 56.415 56.415 56.718 -0.303 RESID 129 (E): CB 31.730 31.730 32.376 -0.646 RESID 129 (E): H 7.267 7.267 7.617 -0.350 RESID 130 (N): N 115.968 115.968 118.337 -2.369 RESID 130 (N): HA 5.166 5.166 5.122 0.044 RESID 130 (N): C 172.000 172.000 174.107 -2.107 RESID 130 (N): CA 50.223 50.223 50.778 -0.555 RESID 130 (N): CB 39.666 39.666 39.973 -0.307 RESID 130 (N): H 8.072 8.072 8.241 -0.169 RESID 131 (P): HA 4.550 4.550 4.478 0.072 RESID 131 (P): C 176.400 176.400 176.158 0.242 RESID 131 (P): CA 63.500 63.500 63.851 -0.351 RESID 131 (P): CB 32.300 32.300 31.673 0.627 RESID 132 (E): N 119.000 119.000 119.156 -0.156 RESID 132 (E): HA 5.020 5.020 4.808 0.212 RESID 132 (E): C 174.200 174.200 175.197 -0.997 RESID 132 (E): CA 53.000 53.000 53.236 -0.236 RESID 132 (E): CB 29.700 29.700 29.437 0.263 RESID 132 (E): H 7.690 7.690 8.046 -0.356 RESID 133 (P): HA 4.000 4.000 4.231 -0.231 RESID 133 (P): C 177.391 177.391 178.199 -0.808 RESID 133 (P): CA 65.469 65.469 65.156 0.312 RESID 133 (P): CB 32.145 32.145 31.983 0.162 RESID 134 (E): N 122.846 122.846 117.826 5.020 RESID 134 (E): HA 5.220 5.220 4.314 0.906 RESID 134 (E): C 178.385 178.385 178.743 -0.358 RESID 134 (E): CA 57.592 57.592 59.086 -1.494 RESID 134 (E): CB 26.590 26.590 28.565 -1.975 RESID 134 (E): H 10.707 10.707 8.827 1.880 RESID 135 (T): N 113.016 113.016 111.396 1.620 RESID 135 (T): HA 4.182 4.182 4.191 -0.009 RESID 135 (T): C 176.460 176.460 175.624 0.836 RESID 135 (T): CA 64.752 64.752 64.926 -0.174 RESID 135 (T): CB 69.248 69.248 68.899 0.349 RESID 135 (T): H 8.168 8.168 8.111 0.057 RESID 136 (E): N 118.978 118.978 121.177 -2.199 RESID 136 (E): HA 4.564 4.564 4.493 0.071 RESID 136 (E): C 178.370 178.370 178.458 -0.088 RESID 136 (E): CA 56.913 56.913 58.067 -1.154 RESID 136 (E): CB 32.100 32.100 30.717 1.383 RESID 136 (E): H 7.680 7.680 7.763 -0.083 RESID 137 (S): N 116.501 116.501 115.865 0.636 RESID 137 (S): HA 4.033 4.033 4.282 -0.249 RESID 137 (S): C 175.670 175.670 176.647 -0.977 RESID 137 (S): CA 62.330 62.330 61.815 0.515 RESID 137 (S): CB 61.380 61.380 63.223 -1.843 RESID 137 (S): H 8.824 8.824 8.423 0.401 RESID 138 (N): N 123.517 123.517 121.365 2.152 RESID 138 (N): HA 4.591 4.591 4.751 -0.160 RESID 138 (N): C 175.700 175.700 175.449 0.251 RESID 138 (N): CA 57.486 57.486 56.892 0.594 RESID 138 (N): CB 34.253 34.253 35.983 -1.730 RESID 138 (N): H 8.564 8.564 8.376 0.188 RESID 139 (P): HA 4.455 4.455 4.366 0.089 RESID 139 (P): C 180.033 180.033 178.508 1.525 RESID 139 (P): CA 65.610 65.610 65.367 0.243 RESID 139 (P): CB 30.536 30.536 31.442 -0.906 RESID 140 (W): N 119.700 119.700 121.618 -1.918 RESID 140 (W): HA 4.333 4.333 4.504 -0.171 RESID 140 (W): C 179.195 179.195 178.076 1.119 RESID 140 (W): CA 62.180 62.180 61.571 0.609 RESID 140 (W): CB 30.751 30.751 29.685 1.066 RESID 140 (W): H 7.057 7.057 7.481 -0.424 RESID 141 (V): N 122.879 122.879 119.337 3.542 RESID 141 (V): HA 3.736 3.736 3.787 -0.051 RESID 141 (V): C 177.416 177.416 178.838 -1.422 RESID 141 (V): CA 66.716 66.716 66.853 -0.137 RESID 141 (V): CB 31.432 31.432 31.045 0.387 RESID 141 (V): H 9.629 9.629 8.945 0.684 RESID 142 (E): N 119.965 119.965 118.853 1.112 RESID 142 (E): HA 3.732 3.732 4.075 -0.343 RESID 142 (E): C 178.800 178.800 177.999 0.801 RESID 142 (E): CA 59.332 59.332 58.934 0.398 RESID 142 (E): CB 29.560 29.560 29.611 -0.051 RESID 142 (E): H 8.551 8.551 8.226 0.325 RESID 143 (H): N 115.364 115.364 118.940 -3.576 RESID 143 (H): HA 4.290 4.290 4.377 -0.087 RESID 143 (H): C 177.840 177.840 176.624 1.216 RESID 143 (H): CA 59.363 59.363 58.943 0.420 RESID 143 (H): CB 29.362 29.362 30.733 -1.371 RESID 143 (H): H 7.380 7.380 7.786 -0.406 RESID 144 (W): N 126.680 126.680 122.240 4.440 RESID 144 (W): HA 3.334 3.334 3.812 -0.478 RESID 144 (W): C 178.200 178.200 178.375 -0.175 RESID 144 (W): CA 62.960 62.960 60.655 2.305 RESID 144 (W): CB 28.525 28.525 28.280 0.245 RESID 144 (W): H 9.215 9.215 8.682 0.533 RESID 145 (G): N 100.130 100.130 105.453 -5.323 RESID 145 (G): C 177.391 177.391 175.383 2.008 RESID 145 (G): CA 46.760 46.760 47.014 -0.254 RESID 145 (G): H 8.834 8.834 8.553 0.281 RESID 146 (T): N 110.831 110.831 112.909 -2.078 RESID 146 (T): HA 4.319 4.319 4.038 0.281 RESID 146 (T): C 175.574 175.574 175.408 0.166 RESID 146 (T): CA 63.260 63.260 64.258 -0.998 RESID 146 (T): CB 69.660 69.660 68.574 1.086 RESID 146 (T): H 7.594 7.594 7.520 0.074 RESID 147 (L): N 120.678 120.678 119.917 0.761 RESID 147 (L): HA 4.058 4.058 4.131 -0.073 RESID 147 (L): C 177.176 177.176 176.253 0.923 RESID 147 (L): CA 54.314 54.314 55.333 -1.019 RESID 147 (L): CB 41.228 41.228 41.168 0.060 RESID 147 (L): H 7.458 7.458 7.430 0.028 RESID 148 (L): N 117.062 117.062 118.660 -1.598 RESID 148 (L): HA 3.718 3.718 3.841 -0.123 RESID 148 (L): C 175.570 175.570 177.194 -1.624 RESID 148 (L): CA 53.951 53.951 54.390 -0.439 RESID 148 (L): CB 39.600 39.600 40.776 -1.176 RESID 148 (L): H 6.482 6.482 6.961 -0.479 N HA C CA CB H RESID 3 (E): 1.234 -0.011 -0.804 0.492 -0.601 0.228 RESID 4 (I): -4.665 0.392 0.386 -0.322 3.707 -0.037 RESID 5 (G): 4.113 ----- -1.599 0.258 ----- 0.124 RESID 6 (I): 0.713 0.081 -0.529 -0.606 -2.045 -0.061 RESID 7 (F): 0.119 -0.546 -0.190 1.858 0.395 -0.586 RESID 8 (V): 2.828 -0.098 -0.213 0.999 0.644 0.724 RESID 9 (G): -2.734 ----- 1.042 0.583 ----- 0.250 RESID 12 (Y): ----- -0.028 0.330 0.495 -1.851 ----- RESID 13 (G): 0.299 ----- 2.269 1.311 ----- -0.058 RESID 17 (L): ----- 0.463 1.280 0.326 -0.448 ----- RESID 18 (V): -0.230 -0.288 0.370 0.817 0.143 -0.377 RESID 19 (A): 0.578 -0.204 -1.290 -0.013 2.018 0.155 RESID 20 (E): 0.599 -0.011 1.526 0.559 0.386 0.842 RESID 21 (E): 1.534 -0.074 0.500 0.114 0.200 0.499 RESID 22 (A): -1.346 -0.015 -0.536 -0.931 -0.490 -0.470 RESID 23 (E): -0.163 -0.586 -0.254 0.663 -0.674 0.235 RESID 24 (A): 0.151 -0.068 1.280 0.371 -0.627 -0.091 RESID 25 (I): 1.212 -0.001 0.571 -1.183 0.760 -0.768 RESID 26 (L): -1.071 0.010 0.127 -0.352 -0.184 0.157 RESID 27 (T): 1.611 0.184 2.703 -0.583 0.081 0.311 RESID 28 (A): 3.682 0.035 -0.208 0.631 -0.597 -0.122 RESID 29 (Q): -1.071 -0.019 -0.323 -0.402 -0.274 -0.926 RESID 30 (G): -0.454 ----- 1.278 0.009 ----- 0.267 RESID 31 (H): 2.676 -0.008 0.524 1.370 0.042 -0.539 RESID 32 (K): -1.624 0.302 -0.272 -0.294 2.098 -0.235 RESID 33 (A): 1.832 0.433 -1.507 -1.008 1.810 0.915 RESID 34 (T): -2.115 -0.280 -1.663 0.212 -0.393 -1.143 RESID 35 (V): 0.134 -0.326 0.469 1.803 -0.771 0.198 RESID 36 (F): -0.537 -0.172 -0.094 0.768 -1.061 0.024 RESID 37 (E): -0.401 -0.004 -0.161 -0.328 0.287 -0.127 RESID 38 (D): -1.634 0.389 -0.740 0.591 -0.113 0.956 RESID 39 (P): ----- 0.088 -0.129 -0.211 1.455 ----- RESID 40 (E): -1.806 0.077 -0.563 -0.074 2.045 0.286 RESID 41 (L): 0.075 -0.359 1.200 1.010 -0.062 0.502 RESID 42 (S): -3.388 -0.225 1.113 0.773 -0.746 -0.109 RESID 43 (D): -0.757 -0.160 -0.110 0.993 1.818 -0.330 RESID 44 (W): -2.651 -0.431 -0.532 0.888 -0.384 0.026 RESID 45 (L): -6.715 0.122 0.449 -0.640 -0.102 -0.758 RESID 46 (P): ----- 0.278 -0.767 0.212 0.441 ----- RESID 47 (Y): -0.752 -0.461 -2.418 1.748 0.249 0.238 RESID 48 (Q): -3.725 -0.133 -1.688 0.338 2.215 -0.221 RESID 49 (D): 0.465 -0.068 0.853 -2.409 -1.277 -0.554 RESID 50 (K): 3.726 -0.090 -2.406 0.410 -1.292 0.212 RESID 51 (Y): 2.517 0.356 -0.370 0.980 1.941 -0.365 RESID 52 (V): -2.559 0.441 -0.294 -1.765 0.979 0.207 RESID 53 (L): -0.207 -0.366 0.606 -0.887 -0.950 -0.121 RESID 54 (V): 0.346 -0.112 -0.524 0.338 -0.779 -0.306 RESID 55 (V): -1.035 0.288 0.553 -0.665 -0.229 -0.484 RESID 56 (T): -5.449 0.515 -0.185 -1.630 -0.355 -0.365 RESID 57 (S): ----- 0.022 ----- 0.291 -0.834 -0.958 RESID 58 (T): ----- ----- ----- ----- ----- -0.848 RESID 59 (T): ----- 0.862 ----- -4.893 4.179 1.308 RESID 60 (G): ----- ----- ----- 0.548 ----- ----- RESID 61 (Q): ----- 0.183 -0.629 -0.352 -0.080 ----- RESID 62 (G): 0.515 ----- -0.368 0.822 ----- 0.051 RESID 63 (D): -0.065 -0.101 ----- 0.975 -0.366 -1.125 RESID 64 (L): ----- -0.190 ----- 1.397 -2.036 0.420 RESID 65 (P): ----- -0.098 ----- -0.647 -0.077 ----- RESID 66 (D): -1.584 -0.116 ----- 1.401 -0.089 0.075 RESID 67 (S): ----- -0.072 0.800 0.225 -0.320 ----- RESID 68 (I): 0.174 0.640 -1.775 -0.482 3.384 0.256 RESID 69 (V): 2.304 -0.043 -0.420 -0.694 1.389 -1.123 RESID 70 (P): ----- -0.039 1.651 0.540 -0.620 ----- RESID 71 (L): -0.892 -0.159 -1.602 0.086 -0.310 0.548 RESID 72 (F): 0.102 -0.198 -1.216 0.104 0.845 -0.801 RESID 73 (Q): -0.775 -0.229 -0.710 -0.686 -0.381 0.337 RESID 74 (G): -1.502 ----- -0.210 0.466 ----- 0.091 RESID 75 (I): 0.814 -0.317 1.539 0.434 0.553 0.043 RESID 76 (K): 0.966 -0.488 -0.326 0.497 0.396 0.138 RESID 77 (D): -2.430 -0.130 0.839 0.380 -0.750 0.247 RESID 78 (S): -3.353 0.309 -0.245 -0.301 0.637 0.318 RESID 79 (L): -0.361 0.417 -2.571 -2.470 -3.161 -0.417 RESID 80 (G): 1.975 ----- -0.005 -0.260 ----- -0.628 RESID 81 (F): 2.013 0.290 1.919 0.030 -0.728 0.570 RESID 82 (Q): 3.662 0.293 -0.584 2.170 1.710 2.182 RESID 83 (P): ----- -0.016 1.511 -0.390 -0.872 ----- RESID 84 (N): 2.724 -0.131 -0.679 0.034 -1.053 0.319 RESID 85 (L): 1.289 -0.297 -0.065 0.856 -0.872 -0.412 RESID 86 (R): 4.295 0.811 1.258 0.025 -1.471 -0.559 RESID 87 (Y): -2.483 1.164 -0.317 -1.151 2.783 0.594 RESID 88 (G): 2.081 ----- 1.698 1.242 ----- 0.087 RESID 89 (V): 0.024 0.049 0.188 0.939 1.278 -0.642 RESID 90 (I): -1.198 0.052 -0.303 0.566 -0.221 -0.070 RESID 91 (A): -0.892 -0.059 -1.610 -0.626 1.004 0.374 RESID 92 (L): ----- -0.224 0.556 0.933 -2.729 ----- RESID 93 (G): 3.268 ----- 0.282 0.259 ----- 0.233 RESID 94 (D): -2.287 -0.006 -1.058 0.618 1.558 -0.237 RESID 95 (S): -0.106 -0.427 -1.310 -1.087 -0.931 -0.638 RESID 96 (S): 1.608 -0.039 -1.837 0.102 -0.083 0.443 RESID 97 (Y): 1.354 0.386 1.210 -2.276 1.889 -0.258 RESID 98 (V): 0.161 0.398 0.655 -0.820 0.291 0.546 RESID 99 (N): 2.650 0.203 -1.430 -1.401 -0.113 -0.326 RESID 100 (F): 0.586 0.446 -0.457 -3.001 1.417 -0.957 RESID 101 (C): ----- -0.718 ----- 6.499 -1.137 1.445 RESID 102 (N): ----- -0.203 ----- 0.203 0.261 -0.492 RESID 103 (G): ----- ----- -0.069 0.498 ----- ----- RESID 104 (G): -2.942 ----- -1.572 1.493 ----- -0.655 RESID 105 (K): -1.287 -0.088 0.806 0.761 -0.405 0.025 RESID 106 (Q): 1.430 -0.070 1.001 0.446 0.423 0.298 RESID 107 (F): 3.439 -0.062 0.713 0.135 0.402 -0.156 RESID 108 (D): -3.464 -0.189 -1.041 0.558 3.143 0.411 RESID 109 (A): -3.786 -0.055 0.699 0.183 -0.277 0.341 RESID 110 (L): 0.250 0.039 -1.206 0.115 0.743 0.166 RESID 111 (L): -0.360 -0.100 0.382 0.195 -2.538 0.261 RESID 112 (Q): 1.729 0.010 3.094 1.385 1.075 0.464 RESID 113 (E): 5.253 0.037 0.690 1.017 -0.232 0.396 RESID 114 (Q): -1.340 0.267 -2.268 -0.770 -4.609 0.012 RESID 115 (S): -1.033 -0.265 -0.822 1.906 -3.773 -0.076 RESID 116 (A): -3.811 0.490 0.535 -0.373 0.970 -0.123 RESID 117 (Q): -1.657 0.036 -1.278 -0.537 0.190 0.274 RESID 118 (R): 7.880 -1.597 1.670 1.789 -3.047 0.165 RESID 119 (V): 10.911 -0.222 1.133 1.656 -1.264 0.732 RESID 120 (G): 9.004 ----- -1.514 -1.108 ----- 0.537 RESID 121 (E): -3.195 0.448 0.246 -2.100 1.022 0.050 RESID 122 (M): 2.975 -0.484 0.190 2.465 0.951 0.437 RESID 123 (L): 7.490 -0.021 -1.480 0.487 -1.451 0.477 RESID 124 (L): 1.301 0.378 0.130 0.390 -1.017 0.135 RESID 125 (I): -0.899 0.010 -0.487 -0.124 -0.314 0.303 RESID 126 (D): -1.527 -0.442 0.161 -0.069 -0.740 0.553 RESID 127 (A): -0.341 -0.208 -0.400 -0.160 -0.211 0.678 RESID 128 (S): -1.225 0.005 -0.679 0.756 -0.125 0.025 RESID 129 (E): 1.377 0.002 -0.048 -0.303 -0.646 -0.350 RESID 130 (N): -2.369 0.044 -2.107 -0.555 -0.307 -0.169 RESID 131 (P): ----- 0.072 0.242 -0.351 0.627 ----- RESID 132 (E): -0.156 0.212 -0.997 -0.236 0.263 -0.356 RESID 133 (P): ----- -0.231 -0.808 0.312 0.162 ----- RESID 134 (E): 5.020 0.906 -0.358 -1.494 -1.975 1.880 RESID 135 (T): 1.620 -0.009 0.836 -0.174 0.349 0.057 RESID 136 (E): -2.199 0.071 -0.088 -1.154 1.383 -0.083 RESID 137 (S): 0.636 -0.249 -0.977 0.515 -1.843 0.401 RESID 138 (N): 2.152 -0.160 0.251 0.594 -1.730 0.188 RESID 139 (P): ----- 0.089 1.525 0.243 -0.906 ----- RESID 140 (W): -1.918 -0.171 1.119 0.609 1.066 -0.424 RESID 141 (V): 3.542 -0.051 -1.422 -0.137 0.387 0.684 RESID 142 (E): 1.112 -0.343 0.801 0.398 -0.051 0.325 RESID 143 (H): -3.576 -0.087 1.216 0.420 -1.371 -0.406 RESID 144 (W): 4.440 -0.478 -0.175 2.305 0.245 0.533 RESID 145 (G): -5.323 ----- 2.008 -0.254 ----- 0.281 RESID 146 (T): -2.078 0.281 0.166 -0.998 1.086 0.074 RESID 147 (L): 0.761 -0.073 0.923 -1.019 0.060 0.028 RESID 148 (L): -1.598 -0.123 -1.624 -0.439 -1.176 -0.479 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 120 Average Difference: -0.202 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 154 Average Difference: -0.006 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 132 Average Difference: 0.073 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 141 Average Difference: -0.122 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 127 Average Difference: 0.027 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 126 Average Difference: -0.050 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.724 -0.495 RESID 2 (A): C 173.315 173.315 174.564 -1.249 RESID 2 (A): CA 51.580 51.580 51.678 -0.098 RESID 2 (A): CB 20.223 20.223 22.799 -2.576 RESID 3 (E): N 121.874 121.874 119.438 2.436 RESID 3 (E): HA 5.274 5.274 5.513 -0.239 RESID 3 (E): C 174.545 174.545 175.501 -0.956 RESID 3 (E): CA 55.850 55.850 55.612 0.237 RESID 3 (E): CB 31.720 31.720 31.715 0.005 RESID 3 (E): H 8.696 8.696 8.501 0.195 RESID 4 (I): N 120.672 120.672 125.242 -4.570 RESID 4 (I): HA 5.109 5.109 4.660 0.449 RESID 4 (I): C 175.463 175.463 175.063 0.400 RESID 4 (I): CA 59.833 59.833 60.263 -0.430 RESID 4 (I): CB 43.670 43.670 40.105 3.565 RESID 4 (I): H 8.860 8.860 9.108 -0.248 RESID 5 (G): N 119.310 119.310 114.938 4.372 RESID 5 (G): C 171.260 171.260 172.942 -1.682 RESID 5 (G): CA 43.820 43.820 43.601 0.219 RESID 5 (G): H 8.469 8.469 8.242 0.227 RESID 6 (I): N 126.915 126.915 126.399 0.516 RESID 6 (I): HA 5.190 5.190 5.049 0.141 RESID 6 (I): C 173.901 173.901 174.469 -0.568 RESID 6 (I): CA 60.000 60.000 60.644 -0.644 RESID 6 (I): CB 38.000 38.000 39.672 -1.672 RESID 6 (I): H 9.056 9.056 9.225 -0.169 RESID 7 (F): N 127.354 127.354 127.826 -0.472 RESID 7 (F): HA 4.512 4.512 5.201 -0.689 RESID 7 (F): C 174.230 174.230 174.490 -0.260 RESID 7 (F): CA 58.410 58.410 56.495 1.915 RESID 7 (F): CB 41.728 41.728 40.920 0.808 RESID 7 (F): H 8.960 8.960 9.575 -0.615 RESID 8 (V): N 127.270 127.270 125.517 1.753 RESID 8 (V): HA 5.060 5.060 5.069 -0.009 RESID 8 (V): C 175.450 175.450 175.486 -0.036 RESID 8 (V): CA 61.200 61.200 59.995 1.205 RESID 8 (V): CB 34.437 34.437 33.584 0.853 RESID 8 (V): H 8.581 8.581 7.958 0.623 RESID 9 (G): N 115.000 115.000 117.591 -2.591 RESID 9 (G): C 173.150 173.150 172.547 0.603 RESID 9 (G): CA 45.000 45.000 44.498 0.502 RESID 9 (G): H 9.393 9.393 9.052 0.341 RESID 12 (Y): HA 4.695 4.695 4.205 0.490 RESID 12 (Y): C 176.560 176.560 176.935 -0.375 RESID 12 (Y): CA 57.750 57.750 59.508 -1.758 RESID 12 (Y): CB 38.000 38.000 39.082 -1.082 RESID 13 (G): N 109.870 109.870 114.421 -4.551 RESID 13 (G): C 175.930 175.930 174.126 1.804 RESID 13 (G): CA 46.000 46.000 44.673 1.327 RESID 13 (G): H 8.500 8.500 7.973 0.527 RESID 17 (L): HA 4.230 4.230 3.914 0.316 RESID 17 (L): C 179.210 179.210 177.460 1.750 RESID 17 (L): CA 58.400 58.400 57.786 0.614 RESID 17 (L): CB 41.300 41.300 41.694 -0.395 RESID 18 (V): N 117.231 117.231 117.568 -0.337 RESID 18 (V): HA 3.323 3.323 3.562 -0.239 RESID 18 (V): C 178.460 178.460 177.786 0.674 RESID 18 (V): CA 66.866 66.866 65.548 1.318 RESID 18 (V): CB 31.460 31.460 31.308 0.152 RESID 18 (V): H 7.645 7.645 7.737 -0.092 RESID 19 (A): N 121.820 121.820 121.870 -0.050 RESID 19 (A): HA 3.816 3.816 3.915 -0.099 RESID 19 (A): C 178.180 178.180 179.375 -1.195 RESID 19 (A): CA 55.576 55.576 55.600 -0.024 RESID 19 (A): CB 20.000 20.000 17.925 2.075 RESID 19 (A): H 8.010 8.010 8.011 -0.001 RESID 20 (E): N 118.960 118.960 118.087 0.873 RESID 20 (E): HA 4.016 4.016 3.984 0.032 RESID 20 (E): C 180.950 180.950 179.437 1.513 RESID 20 (E): CA 59.666 59.666 59.333 0.333 RESID 20 (E): CB 29.300 29.300 29.341 -0.041 RESID 20 (E): H 8.700 8.700 8.106 0.594 RESID 21 (E): N 121.371 121.371 119.757 1.614 RESID 21 (E): HA 4.044 4.044 4.112 -0.068 RESID 21 (E): C 179.419 179.419 178.871 0.548 RESID 21 (E): CA 59.310 59.310 59.202 0.109 RESID 21 (E): CB 29.561 29.561 29.323 0.238 RESID 21 (E): H 8.632 8.632 7.840 0.792 RESID 22 (A): N 121.329 121.329 122.917 -1.588 RESID 22 (A): HA 4.058 4.058 4.081 -0.023 RESID 22 (A): C 178.823 178.823 179.376 -0.553 RESID 22 (A): CA 54.677 54.677 55.575 -0.899 RESID 22 (A): CB 17.643 17.643 18.171 -0.527 RESID 22 (A): H 8.182 8.182 8.634 -0.452 RESID 23 (E): N 119.035 119.035 119.222 -0.187 RESID 23 (E): HA 3.404 3.404 3.982 -0.578 RESID 23 (E): C 178.375 178.375 178.556 -0.181 RESID 23 (E): CA 60.308 60.308 59.724 0.584 RESID 23 (E): CB 28.930 28.930 29.617 -0.688 RESID 23 (E): H 8.387 8.387 8.383 0.004 RESID 24 (A): N 122.207 122.207 121.848 0.359 RESID 24 (A): HA 4.030 4.030 4.107 -0.077 RESID 24 (A): C 181.132 181.132 179.857 1.275 RESID 24 (A): CA 55.487 55.487 55.103 0.384 RESID 24 (A): CB 18.000 18.000 18.657 -0.657 RESID 24 (A): H 7.535 7.535 7.626 -0.091 RESID 25 (I): N 121.059 121.059 120.172 0.887 RESID 25 (I): HA 3.664 3.664 3.715 -0.051 RESID 25 (I): C 178.419 178.419 177.938 0.481 RESID 25 (I): CA 65.108 65.108 66.013 -0.905 RESID 25 (I): CB 38.963 38.963 38.117 0.846 RESID 25 (I): H 7.800 7.800 8.574 -0.774 RESID 26 (L): N 119.307 119.307 120.527 -1.220 RESID 26 (L): HA 4.176 4.176 4.133 0.043 RESID 26 (L): C 179.863 179.863 179.589 0.274 RESID 26 (L): CA 57.946 57.946 58.387 -0.441 RESID 26 (L): CB 41.140 41.140 41.235 -0.095 RESID 26 (L): H 8.509 8.509 8.637 -0.128 RESID 27 (T): N 117.830 117.830 115.826 2.004 RESID 27 (T): HA 4.524 4.524 4.306 0.218 RESID 27 (T): C 179.027 179.027 176.401 2.626 RESID 27 (T): CA 66.000 66.000 66.453 -0.453 RESID 27 (T): CB 68.600 68.600 68.891 -0.291 RESID 27 (T): H 8.796 8.796 8.340 0.456 RESID 28 (A): N 126.313 126.313 122.248 4.065 RESID 28 (A): HA 4.205 4.205 4.150 0.055 RESID 28 (A): C 179.360 179.360 179.407 -0.047 RESID 28 (A): CA 55.000 55.000 54.173 0.827 RESID 28 (A): CB 17.650 17.650 18.288 -0.638 RESID 28 (A): H 7.832 7.832 7.824 0.008 RESID 29 (Q): N 115.527 115.527 115.794 -0.267 RESID 29 (Q): HA 4.127 4.127 4.155 -0.028 RESID 29 (Q): C 176.547 176.547 176.581 -0.034 RESID 29 (Q): CA 56.563 56.563 56.938 -0.375 RESID 29 (Q): CB 29.410 29.410 29.736 -0.326 RESID 29 (Q): H 7.353 7.353 8.342 -0.989 RESID 30 (G): N 105.961 105.961 105.537 0.424 RESID 30 (G): C 174.785 174.785 173.277 1.508 RESID 30 (G): CA 44.500 44.500 44.544 -0.044 RESID 30 (G): H 7.923 7.923 7.288 0.635 RESID 31 (H): N 119.471 119.471 117.485 1.986 RESID 31 (H): HA 4.835 4.835 4.973 -0.138 RESID 31 (H): C 174.665 174.665 173.334 1.331 RESID 31 (H): CA 55.842 55.842 54.525 1.317 RESID 31 (H): CB 32.000 32.000 32.619 -0.619 RESID 31 (H): H 7.558 7.558 8.060 -0.502 RESID 32 (K): N 121.854 121.854 121.397 0.457 RESID 32 (K): HA 4.723 4.723 4.591 0.132 RESID 32 (K): C 174.466 174.466 174.482 -0.016 RESID 32 (K): CA 54.865 54.865 54.766 0.099 RESID 32 (K): CB 32.960 32.960 32.341 0.619 RESID 32 (K): H 8.665 8.665 8.967 -0.302 RESID 33 (A): N 130.188 130.188 129.718 0.470 RESID 33 (A): HA 5.818 5.818 5.691 0.127 RESID 33 (A): C 175.567 175.567 176.657 -1.090 RESID 33 (A): CA 49.976 49.976 50.355 -0.379 RESID 33 (A): CB 22.297 22.297 21.581 0.716 RESID 33 (A): H 8.837 8.837 7.973 0.864 RESID 34 (T): N 117.164 117.164 117.284 -0.120 RESID 34 (T): HA 4.359 4.359 4.711 -0.352 RESID 34 (T): C 171.315 171.315 173.194 -1.879 RESID 34 (T): CA 61.840 61.840 61.491 0.349 RESID 34 (T): CB 71.800 71.800 72.500 -0.700 RESID 34 (T): H 7.826 7.826 8.753 -0.927 RESID 35 (V): N 126.650 126.650 124.193 2.457 RESID 35 (V): HA 4.183 4.183 4.365 -0.182 RESID 35 (V): C 174.675 174.675 175.488 -0.813 RESID 35 (V): CA 61.928 61.928 62.019 -0.091 RESID 35 (V): CB 32.650 32.650 31.922 0.728 RESID 35 (V): H 8.496 8.496 8.796 -0.300 RESID 36 (F): N 127.630 127.630 126.685 0.945 RESID 36 (F): HA 4.551 4.551 4.667 -0.116 RESID 36 (F): C 174.347 174.347 174.368 -0.021 RESID 36 (F): CA 57.482 57.482 56.464 1.018 RESID 36 (F): CB 40.165 40.165 40.213 -0.048 RESID 36 (F): H 9.164 9.164 9.219 -0.055 RESID 37 (E): N 123.516 123.516 124.145 -0.629 RESID 37 (E): HA 4.470 4.470 4.388 0.082 RESID 37 (E): C 175.954 175.954 176.307 -0.353 RESID 37 (E): CA 55.719 55.719 56.238 -0.519 RESID 37 (E): CB 31.460 31.460 30.674 0.786 RESID 37 (E): H 8.455 8.455 8.669 -0.214 RESID 38 (D): N 120.395 120.395 121.787 -1.392 RESID 38 (D): HA 4.833 4.833 4.486 0.347 RESID 38 (D): C 173.920 173.920 174.718 -0.798 RESID 38 (D): CA 54.477 54.477 54.085 0.392 RESID 38 (D): CB 40.604 40.604 40.485 0.119 RESID 38 (D): H 9.602 9.602 8.712 0.890 RESID 39 (P): HA 4.680 4.680 4.410 0.270 RESID 39 (P): C 176.274 176.274 176.226 0.048 RESID 39 (P): CA 62.984 62.984 63.974 -0.990 RESID 39 (P): CB 34.400 34.400 32.887 1.513 RESID 40 (E): N 119.026 119.026 122.458 -3.432 RESID 40 (E): HA 4.728 4.728 4.526 0.202 RESID 40 (E): C 177.827 177.827 177.421 0.406 RESID 40 (E): CA 53.970 53.970 55.050 -1.080 RESID 40 (E): CB 33.400 33.400 31.265 2.135 RESID 40 (E): H 9.178 9.178 8.634 0.544 RESID 41 (L): N 123.708 123.708 124.769 -1.061 RESID 41 (L): HA 3.894 3.894 4.196 -0.302 RESID 41 (L): C 178.730 178.730 178.167 0.563 RESID 41 (L): CA 58.407 58.407 57.954 0.453 RESID 41 (L): CB 41.653 41.653 41.904 -0.251 RESID 41 (L): H 9.160 9.160 8.862 0.298 RESID 42 (S): N 110.500 110.500 113.669 -3.169 RESID 42 (S): HA 4.010 4.010 4.233 -0.223 RESID 42 (S): C 176.300 176.300 175.039 1.261 RESID 42 (S): CA 61.600 61.600 60.858 0.741 RESID 42 (S): CB 62.140 62.140 62.821 -0.681 RESID 42 (S): H 8.415 8.415 8.486 -0.071 RESID 43 (D): N 119.770 119.770 120.952 -1.182 RESID 43 (D): HA 4.457 4.457 4.702 -0.245 RESID 43 (D): C 176.150 176.150 176.446 -0.296 RESID 43 (D): CA 56.750 56.750 55.435 1.315 RESID 43 (D): CB 42.700 42.700 41.038 1.662 RESID 43 (D): H 7.690 7.690 7.832 -0.142 RESID 44 (W): N 118.500 118.500 121.214 -2.714 RESID 44 (W): HA 4.210 4.210 4.424 -0.214 RESID 44 (W): C 177.150 177.150 177.636 -0.486 RESID 44 (W): CA 59.387 59.387 59.131 0.256 RESID 44 (W): CB 30.310 30.310 30.407 -0.097 RESID 44 (W): H 7.464 7.464 7.577 -0.113 RESID 45 (L): N 114.100 114.100 120.583 -6.483 RESID 45 (L): HA 4.175 4.175 4.046 0.129 RESID 45 (L): C 176.300 176.300 175.805 0.495 RESID 45 (L): CA 59.560 59.560 60.149 -0.589 RESID 45 (L): CB 39.220 39.220 39.329 -0.109 RESID 45 (L): H 7.550 7.550 8.403 -0.853 RESID 46 (P): HA 4.380 4.380 4.142 0.238 RESID 46 (P): C 176.799 176.799 177.053 -0.254 RESID 46 (P): CA 65.287 65.287 64.836 0.451 RESID 46 (P): CB 31.600 31.600 31.274 0.326 RESID 47 (Y): N 113.790 113.790 113.843 -0.053 RESID 47 (Y): HA 4.120 4.120 4.662 -0.542 RESID 47 (Y): C 175.730 175.730 177.138 -1.408 RESID 47 (Y): CA 59.200 59.200 57.259 1.941 RESID 47 (Y): CB 38.016 38.016 37.840 0.176 RESID 47 (Y): H 8.291 8.291 8.001 0.290 RESID 48 (Q): N 116.524 116.524 120.344 -3.820 RESID 48 (Q): HA 3.885 3.885 3.925 -0.040 RESID 48 (Q): C 174.381 174.381 175.730 -1.349 RESID 48 (Q): CA 59.826 59.826 59.867 -0.042 RESID 48 (Q): CB 31.000 31.000 28.919 2.081 RESID 48 (Q): H 7.300 7.300 7.561 -0.261 RESID 49 (D): N 114.657 114.657 111.693 2.964 RESID 49 (D): HA 4.687 4.687 4.740 -0.053 RESID 49 (D): C 176.307 176.307 175.731 0.576 RESID 49 (D): CA 51.735 51.735 53.443 -1.708 RESID 49 (D): CB 40.200 40.200 40.522 -0.322 RESID 49 (D): H 7.854 7.854 8.374 -0.520 RESID 50 (K): N 123.514 123.514 119.106 4.408 RESID 50 (K): HA 4.590 4.590 4.571 0.019 RESID 50 (K): C 172.964 172.964 174.885 -1.921 RESID 50 (K): CA 54.693 54.693 55.279 -0.586 RESID 50 (K): CB 33.500 33.500 36.081 -2.581 RESID 50 (K): H 7.833 7.833 7.622 0.211 RESID 51 (Y): N 118.375 118.375 115.967 2.408 RESID 51 (Y): HA 6.055 6.055 5.758 0.297 RESID 51 (Y): C 175.875 175.875 176.131 -0.256 RESID 51 (Y): CA 56.421 56.421 55.468 0.953 RESID 51 (Y): CB 42.477 42.477 40.712 1.765 RESID 51 (Y): H 7.745 7.745 8.006 -0.261 RESID 52 (V): N 112.527 112.527 115.361 -2.834 RESID 52 (V): HA 5.500 5.500 4.973 0.527 RESID 52 (V): C 173.910 173.910 174.199 -0.289 RESID 52 (V): CA 58.696 58.696 60.841 -2.145 RESID 52 (V): CB 36.492 36.492 35.263 1.229 RESID 52 (V): H 8.673 8.673 8.415 0.258 RESID 53 (L): N 124.294 124.294 123.920 0.374 RESID 53 (L): HA 4.900 4.900 5.195 -0.295 RESID 53 (L): C 175.070 175.070 174.603 0.467 RESID 53 (L): CA 52.566 52.566 53.738 -1.172 RESID 53 (L): CB 45.230 45.230 46.436 -1.206 RESID 53 (L): H 9.137 9.137 9.211 -0.074 RESID 54 (V): N 127.850 127.850 127.333 0.517 RESID 54 (V): HA 4.510 4.510 4.618 -0.108 RESID 54 (V): C 174.030 174.030 174.431 -0.401 RESID 54 (V): CA 61.825 61.825 61.535 0.290 RESID 54 (V): CB 32.691 32.691 33.300 -0.609 RESID 54 (V): H 8.619 8.619 8.978 -0.359 RESID 55 (V): N 127.181 127.181 128.459 -1.278 RESID 55 (V): HA 5.085 5.085 4.828 0.257 RESID 55 (V): C 174.942 174.942 174.516 0.426 RESID 55 (V): CA 60.069 60.069 60.729 -0.660 RESID 55 (V): CB 33.222 33.222 33.468 -0.246 RESID 55 (V): H 8.578 8.578 8.621 -0.043 RESID 56 (T): N 117.420 117.420 122.838 -5.418 RESID 56 (T): HA 5.590 5.590 5.076 0.514 RESID 56 (T): C 172.640 172.640 172.526 0.114 RESID 56 (T): CA 59.359 59.359 60.922 -1.563 RESID 56 (T): CB 70.715 70.715 70.661 0.054 RESID 56 (T): H 8.710 8.710 8.905 -0.195 RESID 57 (S): HA 5.250 5.250 4.955 0.295 RESID 57 (S): CA 57.730 57.730 56.711 1.019 RESID 57 (S): CB 64.500 64.500 64.102 0.398 RESID 57 (S): H 8.075 8.075 8.254 -0.179 RESID 58 (T): H 7.900 7.900 8.571 -0.671 RESID 59 (T): HA 4.900 4.900 4.098 0.802 RESID 59 (T): CA 61.200 61.200 66.436 -5.236 RESID 59 (T): CB 73.400 73.400 69.120 4.280 RESID 59 (T): H 9.230 9.230 7.470 1.760 RESID 60 (G): CA 46.500 46.500 46.071 0.429 RESID 61 (Q): HA 4.406 4.406 4.071 0.335 RESID 61 (Q): C 175.950 175.950 176.561 -0.611 RESID 61 (Q): CA 55.350 55.350 57.171 -1.821 RESID 61 (Q): CB 29.160 29.160 28.708 0.452 RESID 62 (G): N 108.420 108.420 105.690 2.730 RESID 62 (G): C 173.134 173.134 173.431 -0.297 RESID 62 (G): CA 45.784 45.784 44.488 1.296 RESID 62 (G): H 8.073 8.073 8.025 0.048 RESID 63 (D): N 118.400 118.400 119.938 -1.538 RESID 63 (D): HA 4.780 4.780 4.776 0.004 RESID 63 (D): CA 53.296 53.296 52.748 0.548 RESID 63 (D): CB 42.740 42.740 42.539 0.201 RESID 63 (D): H 7.248 7.248 7.685 -0.437 RESID 64 (L): HA 4.400 4.400 4.530 -0.130 RESID 64 (L): CA 53.150 53.150 51.873 1.277 RESID 64 (L): CB 41.687 41.687 42.745 -1.058 RESID 64 (L): H 8.445 8.445 8.034 0.411 RESID 65 (P): HA 4.293 4.293 4.609 -0.316 RESID 65 (P): CA 62.344 62.344 62.120 0.224 RESID 65 (P): CB 32.480 32.480 32.648 -0.168 RESID 66 (D): N 121.200 121.200 120.583 0.617 RESID 66 (D): HA 4.260 4.260 4.377 -0.117 RESID 66 (D): CA 57.630 57.630 56.211 1.419 RESID 66 (D): CB 40.800 40.800 40.523 0.278 RESID 66 (D): H 8.605 8.605 8.676 -0.071 RESID 67 (S): HA 4.292 4.292 4.412 -0.120 RESID 67 (S): C 175.650 175.650 175.213 0.437 RESID 67 (S): CA 60.500 60.500 60.259 0.241 RESID 67 (S): CB 63.530 63.530 63.885 -0.355 RESID 68 (I): N 120.550 120.550 120.276 0.274 RESID 68 (I): HA 5.110 5.110 4.501 0.609 RESID 68 (I): C 174.713 174.713 176.395 -1.682 RESID 68 (I): CA 60.400 60.400 60.750 -0.350 RESID 68 (I): CB 43.240 43.240 40.174 3.066 RESID 68 (I): H 7.870 7.870 7.651 0.219 RESID 69 (V): N 125.740 125.740 123.441 2.299 RESID 69 (V): HA 3.745 3.745 3.778 -0.033 RESID 69 (V): C 174.500 174.500 175.103 -0.603 RESID 69 (V): CA 68.550 68.550 69.281 -0.731 RESID 69 (V): CB 30.130 30.130 28.856 1.274 RESID 69 (V): H 7.428 7.428 8.358 -0.930 RESID 70 (P): HA 4.292 4.292 4.343 -0.051 RESID 70 (P): C 180.820 180.820 179.132 1.688 RESID 70 (P): CA 66.470 66.470 65.883 0.587 RESID 70 (P): CB 30.657 30.657 31.260 -0.603 RESID 71 (L): N 119.467 119.467 120.750 -1.283 RESID 71 (L): HA 3.845 3.845 4.004 -0.159 RESID 71 (L): C 176.489 176.489 178.363 -1.874 RESID 71 (L): CA 58.207 58.207 58.032 0.175 RESID 71 (L): CB 41.486 41.486 41.634 -0.148 RESID 71 (L): H 7.918 7.918 7.687 0.231 RESID 72 (F): N 119.361 119.361 119.318 0.043 RESID 72 (F): HA 3.145 3.145 3.249 -0.104 RESID 72 (F): C 175.968 175.968 177.118 -1.150 RESID 72 (F): CA 61.821 61.821 61.631 0.190 RESID 72 (F): CB 39.547 39.547 38.628 0.919 RESID 72 (F): H 7.903 7.903 8.652 -0.749 RESID 73 (Q): N 116.100 116.100 116.919 -0.819 RESID 73 (Q): HA 3.527 3.527 3.632 -0.105 RESID 73 (Q): C 177.871 177.871 178.495 -0.624 RESID 73 (Q): CA 58.140 58.140 58.678 -0.538 RESID 73 (Q): CB 28.147 28.147 28.505 -0.358 RESID 73 (Q): H 9.042 9.042 8.615 0.427 RESID 74 (G): N 107.110 107.110 108.577 -1.467 RESID 74 (G): C 175.894 175.894 176.060 -0.166 RESID 74 (G): CA 47.280 47.280 46.793 0.487 RESID 74 (G): H 8.045 8.045 8.004 0.041 RESID 75 (I): N 123.629 123.629 122.895 0.734 RESID 75 (I): HA 3.050 3.050 3.349 -0.299 RESID 75 (I): C 178.622 178.622 177.088 1.534 RESID 75 (I): CA 65.257 65.257 64.870 0.388 RESID 75 (I): CB 37.968 37.968 37.429 0.539 RESID 75 (I): H 8.174 8.174 8.115 0.059 RESID 76 (K): N 119.363 119.363 118.291 1.072 RESID 76 (K): HA 3.305 3.305 3.780 -0.475 RESID 76 (K): C 177.909 177.909 178.250 -0.341 RESID 76 (K): CA 59.705 59.705 59.223 0.482 RESID 76 (K): CB 32.350 32.350 31.910 0.440 RESID 76 (K): H 7.600 7.600 7.378 0.222 RESID 77 (D): N 115.190 115.190 118.005 -2.815 RESID 77 (D): HA 4.482 4.482 4.632 -0.150 RESID 77 (D): C 178.825 178.825 177.872 0.953 RESID 77 (D): CA 56.280 56.280 55.670 0.610 RESID 77 (D): CB 41.190 41.190 41.809 -0.619 RESID 77 (D): H 8.482 8.482 8.159 0.323 RESID 78 (S): N 112.576 112.576 115.527 -2.951 RESID 78 (S): HA 4.728 4.728 4.409 0.319 RESID 78 (S): C 174.556 174.556 174.915 -0.359 RESID 78 (S): CA 60.045 60.045 59.603 0.442 RESID 78 (S): CB 64.643 64.643 64.113 0.530 RESID 78 (S): H 8.273 8.273 7.923 0.350 RESID 79 (L): N 120.833 120.833 120.894 -0.061 RESID 79 (L): HA 4.815 4.815 4.425 0.390 RESID 79 (L): C 176.251 176.251 178.777 -2.526 RESID 79 (L): CA 53.960 53.960 56.302 -2.342 RESID 79 (L): CB 39.196 39.196 42.380 -3.184 RESID 79 (L): H 7.025 7.025 7.495 -0.470 RESID 80 (G): N 108.861 108.861 107.003 1.858 RESID 80 (G): C 173.623 173.623 173.585 0.038 RESID 80 (G): CA 46.229 46.229 46.490 -0.261 RESID 80 (G): H 7.499 7.499 8.127 -0.628 RESID 81 (F): N 121.441 121.441 119.900 1.541 RESID 81 (F): HA 5.060 5.060 4.664 0.396 RESID 81 (F): C 174.411 174.411 172.480 1.931 RESID 81 (F): CA 57.211 57.211 57.304 -0.093 RESID 81 (F): CB 40.620 40.620 41.723 -1.103 RESID 81 (F): H 8.018 8.018 7.520 0.498 RESID 82 (Q): N 126.480 126.480 122.251 4.229 RESID 82 (Q): HA 4.890 4.890 4.771 0.119 RESID 82 (Q): C 172.700 172.700 173.869 -1.169 RESID 82 (Q): CA 54.177 54.177 52.374 1.803 RESID 82 (Q): CB 32.600 32.600 30.790 1.810 RESID 82 (Q): H 9.588 9.588 7.370 2.218 RESID 83 (P): HA 4.373 4.373 4.407 -0.034 RESID 83 (P): C 178.163 178.163 176.752 1.411 RESID 83 (P): CA 63.691 63.691 64.408 -0.717 RESID 83 (P): CB 31.865 31.865 32.628 -0.763 RESID 84 (N): N 116.900 116.900 115.619 1.281 RESID 84 (N): HA 4.769 4.769 4.822 -0.053 RESID 84 (N): C 173.332 173.332 173.740 -0.408 RESID 84 (N): CA 52.560 52.560 53.168 -0.608 RESID 84 (N): CB 39.260 39.260 40.135 -0.875 RESID 84 (N): H 8.578 8.578 7.957 0.621 RESID 85 (L): N 124.380 124.380 122.317 2.063 RESID 85 (L): HA 4.046 4.046 4.384 -0.338 RESID 85 (L): C 175.880 175.880 175.711 0.169 RESID 85 (L): CA 55.842 55.842 55.046 0.796 RESID 85 (L): CB 42.300 42.300 43.095 -0.795 RESID 85 (L): H 7.240 7.240 7.630 -0.390 RESID 86 (R): N 128.715 128.715 124.225 4.490 RESID 86 (R): HA 5.794 5.794 5.005 0.789 RESID 86 (R): C 175.554 175.554 174.269 1.285 RESID 86 (R): CA 54.442 54.442 54.518 -0.076 RESID 86 (R): CB 32.873 32.873 34.564 -1.691 RESID 86 (R): H 7.732 7.732 8.294 -0.562 RESID 87 (Y): N 117.420 117.420 119.969 -2.549 RESID 87 (Y): HA 6.765 6.765 5.602 1.163 RESID 87 (Y): C 172.931 172.931 173.203 -0.272 RESID 87 (Y): CA 55.261 55.261 56.370 -1.109 RESID 87 (Y): CB 44.938 44.938 41.908 3.030 RESID 87 (Y): H 8.783 8.783 8.134 0.649 RESID 88 (G): N 107.765 107.765 106.151 1.614 RESID 88 (G): C 172.621 172.621 171.093 1.528 RESID 88 (G): CA 43.861 43.861 42.676 1.185 RESID 88 (G): H 8.905 8.905 8.619 0.286 RESID 89 (V): N 118.180 118.180 118.596 -0.416 RESID 89 (V): HA 5.001 5.001 4.647 0.354 RESID 89 (V): C 172.939 172.939 173.886 -0.947 RESID 89 (V): CA 60.999 60.999 61.536 -0.537 RESID 89 (V): CB 36.398 36.398 35.851 0.547 RESID 89 (V): H 7.499 7.499 8.198 -0.699 RESID 90 (I): N 125.000 125.000 126.533 -1.533 RESID 90 (I): HA 4.127 4.127 4.057 0.070 RESID 90 (I): C 173.099 173.099 173.724 -0.625 RESID 90 (I): CA 60.488 60.488 59.848 0.640 RESID 90 (I): CB 40.398 40.398 39.654 0.744 RESID 90 (I): H 8.810 8.810 8.944 -0.134 RESID 91 (A): N 129.036 129.036 129.789 -0.753 RESID 91 (A): HA 5.326 5.326 5.331 -0.005 RESID 91 (A): C 174.000 174.000 175.772 -1.772 RESID 91 (A): CA 49.000 49.000 49.779 -0.779 RESID 91 (A): CB 22.100 22.100 20.931 1.169 RESID 91 (A): H 9.253 9.253 8.826 0.427 RESID 92 (L): HA 4.931 4.931 4.989 -0.058 RESID 92 (L): C 177.366 177.366 176.125 1.241 RESID 92 (L): CA 54.917 54.917 54.248 0.669 RESID 92 (L): CB 43.400 43.400 46.163 -2.763 RESID 93 (G): N 110.663 110.663 107.276 3.387 RESID 93 (G): C 172.029 172.029 172.090 -0.061 RESID 93 (G): CA 45.730 45.730 45.590 0.140 RESID 93 (G): H 8.687 8.687 8.907 -0.220 RESID 94 (D): N 119.304 119.304 119.365 -0.061 RESID 94 (D): HA 5.260 5.260 4.742 0.518 RESID 94 (D): C 176.978 176.978 177.478 -0.500 RESID 94 (D): CA 53.607 53.607 53.958 -0.351 RESID 94 (D): CB 43.000 43.000 40.347 2.653 RESID 94 (D): H 8.129 8.129 8.550 -0.421 RESID 95 (S): N 123.897 123.897 118.396 5.501 RESID 95 (S): HA 3.895 3.895 4.417 -0.522 RESID 95 (S): C 175.243 175.243 175.749 -0.506 RESID 95 (S): CA 60.183 60.183 59.583 0.600 RESID 95 (S): CB 61.700 61.700 62.920 -1.220 RESID 95 (S): H 8.878 8.878 8.029 0.849 RESID 96 (S): N 119.248 119.248 116.840 2.408 RESID 96 (S): HA 4.209 4.209 4.212 -0.003 RESID 96 (S): C 173.900 173.900 174.982 -1.082 RESID 96 (S): CA 60.197 60.197 59.793 0.404 RESID 96 (S): CB 63.000 63.000 63.417 -0.417 RESID 96 (S): H 9.124 9.124 7.723 1.401 RESID 97 (Y): N 120.889 120.889 121.115 -0.226 RESID 97 (Y): HA 4.888 4.888 4.546 0.342 RESID 97 (Y): C 175.972 175.972 177.345 -1.373 RESID 97 (Y): CA 55.750 55.750 58.135 -2.385 RESID 97 (Y): CB 39.820 39.820 39.614 0.206 RESID 97 (Y): H 7.664 7.664 7.634 0.030 RESID 98 (V): N 116.952 116.952 121.608 -4.656 RESID 98 (V): HA 4.060 4.060 3.790 0.270 RESID 98 (V): C 175.969 175.969 176.634 -0.665 RESID 98 (V): CA 62.840 62.840 64.957 -2.117 RESID 98 (V): CB 32.600 32.600 31.828 0.771 RESID 98 (V): H 7.970 7.970 8.614 -0.644 RESID 99 (N): N 118.156 118.156 117.241 0.915 RESID 99 (N): HA 4.511 4.511 4.887 -0.376 RESID 99 (N): C 174.329 174.329 175.887 -1.558 RESID 99 (N): CA 53.031 53.031 53.202 -0.171 RESID 99 (N): CB 37.238 37.238 38.355 -1.117 RESID 99 (N): H 8.296 8.296 8.073 0.223 RESID 100 (F): N 118.649 118.649 119.783 -1.134 RESID 100 (F): HA 4.415 4.415 3.960 0.455 RESID 100 (F): C 174.400 174.400 175.204 -0.804 RESID 100 (F): CA 58.190 58.190 61.977 -3.787 RESID 100 (F): CB 39.679 39.679 37.925 1.754 RESID 100 (F): H 7.855 7.855 7.704 0.151 RESID 101 (C): HA 3.585 3.585 4.261 -0.676 RESID 101 (C): CA 62.740 62.740 57.626 5.114 RESID 101 (C): CB 26.000 26.000 26.768 -0.768 RESID 101 (C): H 9.240 9.240 7.988 1.252 RESID 102 (N): HA 4.220 4.220 4.351 -0.131 RESID 102 (N): CA 57.200 57.200 55.900 1.300 RESID 102 (N): CB 38.600 38.600 38.520 0.080 RESID 102 (N): H 8.300 8.300 8.776 -0.476 RESID 103 (G): C 175.690 175.690 175.915 -0.225 RESID 103 (G): CA 47.350 47.350 47.165 0.185 RESID 104 (G): N 106.150 106.150 109.085 -2.935 RESID 104 (G): C 174.570 174.570 176.190 -1.620 RESID 104 (G): CA 47.350 47.350 45.951 1.399 RESID 104 (G): H 7.108 7.108 7.625 -0.517 RESID 105 (K): N 120.732 120.732 122.444 -1.712 RESID 105 (K): HA 3.937 3.937 3.957 -0.020 RESID 105 (K): C 179.706 179.706 179.088 0.618 RESID 105 (K): CA 60.308 60.308 59.928 0.380 RESID 105 (K): CB 31.797 31.797 32.179 -0.382 RESID 105 (K): H 7.708 7.708 7.505 0.203 RESID 106 (Q): N 119.087 119.087 117.503 1.584 RESID 106 (Q): HA 4.142 4.142 4.184 -0.042 RESID 106 (Q): C 179.418 179.418 178.529 0.889 RESID 106 (Q): CA 58.875 58.875 58.653 0.222 RESID 106 (Q): CB 28.759 28.759 28.331 0.428 RESID 106 (Q): H 8.738 8.738 8.540 0.198 RESID 107 (F): N 123.088 123.088 119.978 3.110 RESID 107 (F): HA 4.250 4.250 4.366 -0.116 RESID 107 (F): C 178.403 178.403 177.757 0.646 RESID 107 (F): CA 62.185 62.185 61.994 0.191 RESID 107 (F): CB 39.451 39.451 38.944 0.507 RESID 107 (F): H 7.922 7.922 7.799 0.123 RESID 108 (D): N 117.118 117.118 120.335 -3.217 RESID 108 (D): HA 4.374 4.374 4.648 -0.274 RESID 108 (D): C 176.973 176.973 178.163 -1.190 RESID 108 (D): CA 58.429 58.429 57.411 1.018 RESID 108 (D): CB 44.123 44.123 41.208 2.915 RESID 108 (D): H 8.305 8.305 8.251 0.054 RESID 109 (A): N 118.590 118.590 123.195 -4.605 RESID 109 (A): HA 4.050 4.050 4.116 -0.066 RESID 109 (A): C 180.430 180.430 179.790 0.640 RESID 109 (A): CA 55.196 55.196 55.018 0.178 RESID 109 (A): CB 18.107 18.107 18.309 -0.202 RESID 109 (A): H 8.332 8.332 7.993 0.339 RESID 110 (L): N 120.402 120.402 120.516 -0.114 RESID 110 (L): HA 4.085 4.085 4.028 0.057 RESID 110 (L): C 177.801 177.801 179.138 -1.337 RESID 110 (L): CA 57.640 57.640 57.566 0.075 RESID 110 (L): CB 41.756 41.756 40.910 0.846 RESID 110 (L): H 7.868 7.868 7.664 0.204 RESID 111 (L): N 116.945 116.945 116.654 0.291 RESID 111 (L): HA 3.718 3.718 3.796 -0.078 RESID 111 (L): C 179.838 179.838 178.811 1.027 RESID 111 (L): CA 57.965 57.965 58.395 -0.430 RESID 111 (L): CB 38.860 38.860 40.948 -2.088 RESID 111 (L): H 7.704 7.704 7.430 0.274 RESID 112 (Q): N 118.484 118.484 117.049 1.435 RESID 112 (Q): HA 4.141 4.141 4.061 0.080 RESID 112 (Q): C 181.218 181.218 178.579 2.639 RESID 112 (Q): CA 58.966 58.966 58.316 0.650 RESID 112 (Q): CB 29.260 29.260 27.891 1.369 RESID 112 (Q): H 8.441 8.441 7.893 0.548 RESID 113 (E): N 122.905 122.905 118.782 4.123 RESID 113 (E): HA 4.181 4.181 4.069 0.112 RESID 113 (E): C 178.001 178.001 177.989 0.012 RESID 113 (E): CA 58.985 58.985 58.324 0.661 RESID 113 (E): CB 29.270 29.270 29.381 -0.111 RESID 113 (E): H 8.305 8.305 8.162 0.143 RESID 114 (Q): N 117.332 117.332 117.849 -0.517 RESID 114 (Q): HA 4.595 4.595 4.243 0.352 RESID 114 (Q): C 174.538 174.538 177.281 -2.743 RESID 114 (Q): CA 56.417 56.417 57.724 -1.307 RESID 114 (Q): CB 25.830 25.830 30.055 -4.224 RESID 114 (Q): H 7.520 7.520 7.554 -0.034 RESID 115 (S): N 109.100 109.100 108.596 0.504 RESID 115 (S): HA 4.200 4.200 4.455 -0.255 RESID 115 (S): C 172.302 172.302 173.714 -1.412 RESID 115 (S): CA 60.400 60.400 58.303 2.098 RESID 115 (S): CB 61.325 61.325 64.388 -3.063 RESID 115 (S): H 7.950 7.950 8.237 -0.287 RESID 116 (A): N 121.059 121.059 126.267 -5.208 RESID 116 (A): HA 4.794 4.794 4.200 0.594 RESID 116 (A): C 176.774 176.774 176.624 0.150 RESID 116 (A): CA 51.690 51.690 52.763 -1.073 RESID 116 (A): CB 21.365 21.365 20.084 1.280 RESID 116 (A): H 7.813 7.813 7.721 0.092 RESID 117 (Q): N 118.000 118.000 120.580 -2.580 RESID 117 (Q): HA 4.618 4.618 4.443 0.175 RESID 117 (Q): C 173.769 173.769 175.226 -1.457 RESID 117 (Q): CA 54.556 54.556 55.568 -1.012 RESID 117 (Q): CB 30.735 30.735 30.482 0.253 RESID 117 (Q): H 8.591 8.591 8.409 0.182 RESID 118 (R): N 127.947 127.947 119.860 8.087 RESID 118 (R): HA 3.308 3.308 4.962 -1.654 RESID 118 (R): C 176.758 176.758 175.737 1.021 RESID 118 (R): CA 56.186 56.186 54.610 1.576 RESID 118 (R): CB 30.310 30.310 32.977 -2.667 RESID 118 (R): H 8.659 8.659 8.502 0.157 RESID 119 (V): N 131.939 131.939 122.997 8.942 RESID 119 (V): HA 4.113 4.113 4.154 -0.041 RESID 119 (V): C 176.775 176.775 175.552 1.223 RESID 119 (V): CA 62.174 62.174 61.212 0.962 RESID 119 (V): CB 32.394 32.394 33.434 -1.040 RESID 119 (V): H 9.520 9.520 8.845 0.675 RESID 120 (G): N 116.074 116.074 107.232 8.842 RESID 120 (G): C 172.757 172.757 174.281 -1.524 RESID 120 (G): CA 43.898 43.898 45.031 -1.133 RESID 120 (G): H 8.755 8.755 8.307 0.448 RESID 121 (E): N 118.754 118.754 121.671 -2.917 RESID 121 (E): HA 4.666 4.666 4.264 0.402 RESID 121 (E): C 177.419 177.419 177.097 0.322 RESID 121 (E): CA 54.491 54.491 57.511 -3.020 RESID 121 (E): CB 31.498 31.498 30.473 1.025 RESID 121 (E): H 8.594 8.594 8.608 -0.014 RESID 122 (M): N 122.642 122.642 121.494 1.148 RESID 122 (M): HA 4.415 4.415 4.722 -0.307 RESID 122 (M): C 175.351 175.351 175.372 -0.021 RESID 122 (M): CA 57.024 57.024 54.980 2.044 RESID 122 (M): CB 34.210 34.210 33.142 1.068 RESID 122 (M): H 8.892 8.892 8.449 0.443 RESID 123 (L): N 129.535 129.535 122.713 6.822 RESID 123 (L): HA 4.350 4.350 4.415 -0.065 RESID 123 (L): C 173.124 173.124 174.068 -0.944 RESID 123 (L): CA 53.739 53.739 53.173 0.566 RESID 123 (L): CB 41.078 41.078 42.691 -1.613 RESID 123 (L): H 7.868 7.868 7.548 0.320 RESID 124 (L): N 127.120 127.120 125.907 1.213 RESID 124 (L): HA 5.055 5.055 4.707 0.348 RESID 124 (L): C 176.379 176.379 176.053 0.326 RESID 124 (L): CA 53.550 53.550 53.155 0.395 RESID 124 (L): CB 41.378 41.378 42.893 -1.515 RESID 124 (L): H 8.346 8.346 8.213 0.133 RESID 125 (I): N 124.337 124.337 125.102 -0.765 RESID 125 (I): HA 4.180 4.180 4.328 -0.148 RESID 125 (I): C 174.303 174.303 174.894 -0.591 RESID 125 (I): CA 61.100 61.100 60.370 0.730 RESID 125 (I): CB 39.943 39.943 41.514 -1.571 RESID 125 (I): H 8.974 8.974 8.619 0.355 RESID 126 (D): N 127.113 127.113 128.792 -1.679 RESID 126 (D): HA 5.115 5.115 5.541 -0.426 RESID 126 (D): C 176.766 176.766 176.582 0.184 RESID 126 (D): CA 51.847 51.847 53.939 -2.092 RESID 126 (D): CB 41.100 41.100 40.201 0.899 RESID 126 (D): H 9.397 9.397 9.043 0.354 RESID 127 (A): N 131.178 131.178 130.164 1.014 RESID 127 (A): HA 4.316 4.316 4.550 -0.234 RESID 127 (A): C 178.530 178.530 178.428 0.102 RESID 127 (A): CA 53.847 53.847 54.174 -0.327 RESID 127 (A): CB 18.792 18.792 19.129 -0.337 RESID 127 (A): H 9.696 9.696 8.823 0.873 RESID 128 (S): N 112.064 112.064 113.471 -1.407 RESID 128 (S): HA 4.224 4.224 4.313 -0.089 RESID 128 (S): C 175.000 175.000 175.404 -0.404 RESID 128 (S): CA 61.246 61.246 60.652 0.594 RESID 128 (S): CB 63.310 63.310 63.502 -0.192 RESID 128 (S): H 8.373 8.373 8.374 -0.001 RESID 129 (E): N 119.468 119.468 118.971 0.497 RESID 129 (E): HA 4.400 4.400 4.492 -0.092 RESID 129 (E): C 175.947 175.947 175.940 0.007 RESID 129 (E): CA 56.415 56.415 56.795 -0.380 RESID 129 (E): CB 31.730 31.730 32.178 -0.448 RESID 129 (E): H 7.267 7.267 7.663 -0.396 RESID 130 (N): N 115.968 115.968 118.703 -2.735 RESID 130 (N): HA 5.166 5.166 5.132 0.034 RESID 130 (N): C 172.000 172.000 173.870 -1.870 RESID 130 (N): CA 50.223 50.223 50.747 -0.524 RESID 130 (N): CB 39.666 39.666 39.951 -0.285 RESID 130 (N): H 8.072 8.072 8.411 -0.339 RESID 131 (P): HA 4.550 4.550 4.518 0.032 RESID 131 (P): C 176.400 176.400 176.093 0.307 RESID 131 (P): CA 63.500 63.500 63.767 -0.267 RESID 131 (P): CB 32.300 32.300 31.608 0.692 RESID 132 (E): N 119.000 119.000 118.786 0.214 RESID 132 (E): HA 5.020 5.020 4.900 0.120 RESID 132 (E): C 174.200 174.200 175.269 -1.069 RESID 132 (E): CA 53.000 53.000 53.042 -0.042 RESID 132 (E): CB 29.700 29.700 29.116 0.584 RESID 132 (E): H 7.690 7.690 8.119 -0.429 RESID 133 (P): HA 4.000 4.000 4.224 -0.224 RESID 133 (P): C 177.391 177.391 178.117 -0.726 RESID 133 (P): CA 65.469 65.469 65.202 0.267 RESID 133 (P): CB 32.145 32.145 31.967 0.178 RESID 134 (E): N 122.846 122.846 118.102 4.744 RESID 134 (E): HA 5.220 5.220 4.289 0.931 RESID 134 (E): C 178.385 178.385 178.733 -0.348 RESID 134 (E): CA 57.592 57.592 59.282 -1.690 RESID 134 (E): CB 26.590 26.590 28.268 -1.678 RESID 134 (E): H 10.707 10.707 8.875 1.832 RESID 135 (T): N 113.016 113.016 111.397 1.619 RESID 135 (T): HA 4.182 4.182 4.256 -0.074 RESID 135 (T): C 176.460 176.460 175.506 0.954 RESID 135 (T): CA 64.752 64.752 64.959 -0.207 RESID 135 (T): CB 69.248 69.248 68.887 0.361 RESID 135 (T): H 8.168 8.168 8.056 0.112 RESID 136 (E): N 118.978 118.978 121.339 -2.361 RESID 136 (E): HA 4.564 4.564 4.542 0.022 RESID 136 (E): C 178.370 178.370 178.587 -0.217 RESID 136 (E): CA 56.913 56.913 57.916 -1.003 RESID 136 (E): CB 32.100 32.100 30.960 1.140 RESID 136 (E): H 7.680 7.680 7.652 0.028 RESID 137 (S): N 116.501 116.501 115.958 0.543 RESID 137 (S): HA 4.033 4.033 4.261 -0.228 RESID 137 (S): C 175.670 175.670 176.659 -0.989 RESID 137 (S): CA 62.330 62.330 61.926 0.404 RESID 137 (S): CB 61.380 61.380 63.128 -1.748 RESID 137 (S): H 8.824 8.824 8.561 0.263 RESID 138 (N): N 123.517 123.517 121.307 2.210 RESID 138 (N): HA 4.591 4.591 4.740 -0.149 RESID 138 (N): C 175.700 175.700 175.485 0.215 RESID 138 (N): CA 57.486 57.486 56.870 0.617 RESID 138 (N): CB 34.253 34.253 35.950 -1.697 RESID 138 (N): H 8.564 8.564 8.165 0.399 RESID 139 (P): HA 4.455 4.455 4.409 0.046 RESID 139 (P): C 180.033 180.033 178.753 1.280 RESID 139 (P): CA 65.610 65.610 65.464 0.146 RESID 139 (P): CB 30.536 30.536 31.505 -0.969 RESID 140 (W): N 119.700 119.700 122.036 -2.336 RESID 140 (W): HA 4.333 4.333 4.448 -0.115 RESID 140 (W): C 179.195 179.195 178.060 1.135 RESID 140 (W): CA 62.180 62.180 62.059 0.120 RESID 140 (W): CB 30.751 30.751 29.500 1.251 RESID 140 (W): H 7.057 7.057 7.571 -0.514 RESID 141 (V): N 122.879 122.879 118.770 4.109 RESID 141 (V): HA 3.736 3.736 3.649 0.087 RESID 141 (V): C 177.416 177.416 178.468 -1.052 RESID 141 (V): CA 66.716 66.716 67.078 -0.362 RESID 141 (V): CB 31.432 31.432 31.613 -0.180 RESID 141 (V): H 9.629 9.629 8.872 0.757 RESID 142 (E): N 119.965 119.965 119.564 0.401 RESID 142 (E): HA 3.732 3.732 4.068 -0.336 RESID 142 (E): C 178.800 178.800 178.051 0.749 RESID 142 (E): CA 59.332 59.332 58.981 0.351 RESID 142 (E): CB 29.560 29.560 29.715 -0.155 RESID 142 (E): H 8.551 8.551 8.206 0.345 RESID 143 (H): N 115.364 115.364 117.805 -2.441 RESID 143 (H): HA 4.290 4.290 4.423 -0.133 RESID 143 (H): C 177.840 177.840 176.288 1.552 RESID 143 (H): CA 59.363 59.363 59.617 -0.254 RESID 143 (H): CB 29.362 29.362 30.232 -0.870 RESID 143 (H): H 7.380 7.380 7.620 -0.240 RESID 144 (W): N 126.680 126.680 122.475 4.205 RESID 144 (W): HA 3.334 3.334 3.983 -0.649 RESID 144 (W): C 178.200 178.200 178.341 -0.141 RESID 144 (W): CA 62.960 62.960 60.814 2.146 RESID 144 (W): CB 28.525 28.525 28.460 0.064 RESID 144 (W): H 9.215 9.215 8.626 0.589 RESID 145 (G): N 100.130 100.130 105.541 -5.411 RESID 145 (G): C 177.391 177.391 175.712 1.679 RESID 145 (G): CA 46.760 46.760 47.236 -0.476 RESID 145 (G): H 8.834 8.834 8.657 0.177 RESID 146 (T): N 110.831 110.831 114.446 -3.615 RESID 146 (T): HA 4.319 4.319 4.111 0.208 RESID 146 (T): C 175.574 175.574 175.591 -0.017 RESID 146 (T): CA 63.260 63.260 64.203 -0.943 RESID 146 (T): CB 69.660 69.660 68.335 1.325 RESID 146 (T): H 7.594 7.594 7.634 -0.040 RESID 147 (L): N 120.678 120.678 120.262 0.416 RESID 147 (L): HA 4.058 4.058 4.150 -0.092 RESID 147 (L): C 177.176 177.176 176.545 0.631 RESID 147 (L): CA 54.314 54.314 55.411 -1.097 RESID 147 (L): CB 41.228 41.228 41.521 -0.293 RESID 147 (L): H 7.458 7.458 7.475 -0.017 RESID 148 (L): N 117.062 117.062 118.771 -1.709 RESID 148 (L): HA 3.718 3.718 3.916 -0.198 RESID 148 (L): C 175.570 175.570 176.588 -1.018 RESID 148 (L): CA 53.951 53.951 54.333 -0.382 RESID 148 (L): CB 39.600 39.600 41.149 -1.549 RESID 148 (L): H 6.482 6.482 6.939 -0.457 N HA C CA CB H RESID 3 (E): 2.436 -0.239 -0.956 0.237 0.005 0.195 RESID 4 (I): -4.570 0.449 0.400 -0.430 3.565 -0.248 RESID 5 (G): 4.372 ----- -1.682 0.219 ----- 0.227 RESID 6 (I): 0.516 0.141 -0.568 -0.644 -1.672 -0.169 RESID 7 (F): -0.472 -0.689 -0.260 1.915 0.808 -0.615 RESID 8 (V): 1.753 -0.009 -0.036 1.205 0.853 0.623 RESID 9 (G): -2.591 ----- 0.603 0.502 ----- 0.341 RESID 12 (Y): ----- 0.490 -0.375 -1.758 -1.082 ----- RESID 13 (G): -4.551 ----- 1.804 1.327 ----- 0.527 RESID 17 (L): ----- 0.316 1.750 0.614 -0.395 ----- RESID 18 (V): -0.337 -0.239 0.674 1.318 0.152 -0.092 RESID 19 (A): -0.050 -0.099 -1.195 -0.024 2.075 -0.001 RESID 20 (E): 0.873 0.032 1.513 0.333 -0.041 0.594 RESID 21 (E): 1.614 -0.068 0.548 0.109 0.238 0.792 RESID 22 (A): -1.588 -0.023 -0.553 -0.899 -0.527 -0.452 RESID 23 (E): -0.187 -0.578 -0.181 0.584 -0.688 0.004 RESID 24 (A): 0.359 -0.077 1.275 0.384 -0.657 -0.091 RESID 25 (I): 0.887 -0.051 0.481 -0.905 0.846 -0.774 RESID 26 (L): -1.220 0.043 0.274 -0.441 -0.095 -0.128 RESID 27 (T): 2.004 0.218 2.626 -0.453 -0.291 0.456 RESID 28 (A): 4.065 0.055 -0.047 0.827 -0.638 0.008 RESID 29 (Q): -0.267 -0.028 -0.034 -0.375 -0.326 -0.989 RESID 30 (G): 0.424 ----- 1.508 -0.044 ----- 0.635 RESID 31 (H): 1.986 -0.138 1.331 1.317 -0.619 -0.502 RESID 32 (K): 0.457 0.132 -0.016 0.099 0.619 -0.302 RESID 33 (A): 0.470 0.127 -1.090 -0.379 0.716 0.864 RESID 34 (T): -0.120 -0.352 -1.879 0.349 -0.700 -0.927 RESID 35 (V): 2.457 -0.182 -0.813 -0.091 0.728 -0.300 RESID 36 (F): 0.945 -0.116 -0.021 1.018 -0.048 -0.055 RESID 37 (E): -0.629 0.082 -0.353 -0.519 0.786 -0.214 RESID 38 (D): -1.392 0.347 -0.798 0.392 0.119 0.890 RESID 39 (P): ----- 0.270 0.048 -0.990 1.513 ----- RESID 40 (E): -3.432 0.202 0.406 -1.080 2.135 0.544 RESID 41 (L): -1.061 -0.302 0.563 0.453 -0.251 0.298 RESID 42 (S): -3.169 -0.223 1.261 0.741 -0.681 -0.071 RESID 43 (D): -1.182 -0.245 -0.296 1.315 1.662 -0.142 RESID 44 (W): -2.714 -0.214 -0.486 0.256 -0.097 -0.113 RESID 45 (L): -6.483 0.129 0.495 -0.589 -0.109 -0.853 RESID 46 (P): ----- 0.238 -0.254 0.451 0.326 ----- RESID 47 (Y): -0.053 -0.542 -1.408 1.941 0.176 0.290 RESID 48 (Q): -3.820 -0.040 -1.349 -0.042 2.081 -0.261 RESID 49 (D): 2.964 -0.053 0.576 -1.708 -0.322 -0.520 RESID 50 (K): 4.408 0.019 -1.921 -0.586 -2.581 0.211 RESID 51 (Y): 2.408 0.297 -0.256 0.953 1.765 -0.261 RESID 52 (V): -2.834 0.527 -0.289 -2.145 1.229 0.258 RESID 53 (L): 0.374 -0.295 0.467 -1.172 -1.206 -0.074 RESID 54 (V): 0.517 -0.108 -0.401 0.290 -0.609 -0.359 RESID 55 (V): -1.278 0.257 0.426 -0.660 -0.246 -0.043 RESID 56 (T): -5.418 0.514 0.114 -1.563 0.054 -0.195 RESID 57 (S): ----- 0.295 ----- 1.019 0.398 -0.179 RESID 58 (T): ----- ----- ----- ----- ----- -0.671 RESID 59 (T): ----- 0.802 ----- -5.236 4.280 1.760 RESID 60 (G): ----- ----- ----- 0.429 ----- ----- RESID 61 (Q): ----- 0.335 -0.611 -1.821 0.452 ----- RESID 62 (G): 2.730 ----- -0.297 1.296 ----- 0.048 RESID 63 (D): -1.538 0.004 ----- 0.548 0.201 -0.437 RESID 64 (L): ----- -0.130 ----- 1.277 -1.058 0.411 RESID 65 (P): ----- -0.316 ----- 0.224 -0.168 ----- RESID 66 (D): 0.617 -0.117 ----- 1.419 0.278 -0.071 RESID 67 (S): ----- -0.120 0.437 0.241 -0.355 ----- RESID 68 (I): 0.274 0.609 -1.682 -0.350 3.066 0.219 RESID 69 (V): 2.299 -0.033 -0.603 -0.731 1.274 -0.930 RESID 70 (P): ----- -0.051 1.688 0.587 -0.603 ----- RESID 71 (L): -1.283 -0.159 -1.874 0.175 -0.148 0.231 RESID 72 (F): 0.043 -0.104 -1.150 0.190 0.919 -0.749 RESID 73 (Q): -0.819 -0.105 -0.624 -0.538 -0.358 0.427 RESID 74 (G): -1.467 ----- -0.166 0.487 ----- 0.041 RESID 75 (I): 0.734 -0.299 1.534 0.388 0.539 0.059 RESID 76 (K): 1.072 -0.475 -0.341 0.482 0.440 0.222 RESID 77 (D): -2.815 -0.150 0.953 0.610 -0.619 0.323 RESID 78 (S): -2.951 0.319 -0.359 0.442 0.530 0.350 RESID 79 (L): -0.061 0.390 -2.526 -2.342 -3.184 -0.470 RESID 80 (G): 1.858 ----- 0.038 -0.261 ----- -0.628 RESID 81 (F): 1.541 0.396 1.931 -0.093 -1.103 0.498 RESID 82 (Q): 4.229 0.119 -1.169 1.803 1.810 2.218 RESID 83 (P): ----- -0.034 1.411 -0.717 -0.763 ----- RESID 84 (N): 1.281 -0.053 -0.408 -0.608 -0.875 0.621 RESID 85 (L): 2.063 -0.338 0.169 0.796 -0.795 -0.390 RESID 86 (R): 4.490 0.789 1.285 -0.076 -1.691 -0.562 RESID 87 (Y): -2.549 1.163 -0.272 -1.109 3.030 0.649 RESID 88 (G): 1.614 ----- 1.528 1.185 ----- 0.286 RESID 89 (V): -0.416 0.354 -0.947 -0.537 0.547 -0.699 RESID 90 (I): -1.533 0.070 -0.625 0.640 0.744 -0.134 RESID 91 (A): -0.753 -0.005 -1.772 -0.779 1.169 0.427 RESID 92 (L): ----- -0.058 1.241 0.669 -2.763 ----- RESID 93 (G): 3.387 ----- -0.061 0.140 ----- -0.220 RESID 94 (D): -0.061 0.518 -0.500 -0.351 2.653 -0.421 RESID 95 (S): 5.501 -0.522 -0.506 0.600 -1.220 0.849 RESID 96 (S): 2.408 -0.003 -1.082 0.404 -0.417 1.401 RESID 97 (Y): -0.226 0.342 -1.373 -2.385 0.206 0.030 RESID 98 (V): -4.656 0.270 -0.665 -2.117 0.771 -0.644 RESID 99 (N): 0.915 -0.376 -1.558 -0.171 -1.117 0.223 RESID 100 (F): -1.134 0.455 -0.804 -3.787 1.754 0.151 RESID 101 (C): ----- -0.676 ----- 5.114 -0.768 1.252 RESID 102 (N): ----- -0.131 ----- 1.300 0.080 -0.476 RESID 103 (G): ----- ----- -0.225 0.185 ----- ----- RESID 104 (G): -2.935 ----- -1.620 1.399 ----- -0.517 RESID 105 (K): -1.712 -0.020 0.618 0.380 -0.382 0.203 RESID 106 (Q): 1.584 -0.042 0.889 0.222 0.428 0.198 RESID 107 (F): 3.110 -0.116 0.646 0.191 0.507 0.123 RESID 108 (D): -3.217 -0.274 -1.190 1.018 2.915 0.054 RESID 109 (A): -4.605 -0.066 0.640 0.178 -0.202 0.339 RESID 110 (L): -0.114 0.057 -1.337 0.075 0.846 0.204 RESID 111 (L): 0.291 -0.078 1.027 -0.430 -2.088 0.274 RESID 112 (Q): 1.435 0.080 2.639 0.650 1.369 0.548 RESID 113 (E): 4.123 0.112 0.012 0.661 -0.111 0.143 RESID 114 (Q): -0.517 0.352 -2.743 -1.307 -4.224 -0.034 RESID 115 (S): 0.504 -0.255 -1.412 2.098 -3.063 -0.287 RESID 116 (A): -5.208 0.594 0.150 -1.073 1.280 0.092 RESID 117 (Q): -2.580 0.175 -1.457 -1.012 0.253 0.182 RESID 118 (R): 8.087 -1.654 1.021 1.576 -2.667 0.157 RESID 119 (V): 8.942 -0.041 1.223 0.962 -1.040 0.675 RESID 120 (G): 8.842 ----- -1.524 -1.133 ----- 0.448 RESID 121 (E): -2.917 0.402 0.322 -3.020 1.025 -0.014 RESID 122 (M): 1.148 -0.307 -0.021 2.044 1.068 0.443 RESID 123 (L): 6.822 -0.065 -0.944 0.566 -1.613 0.320 RESID 124 (L): 1.213 0.348 0.326 0.395 -1.515 0.133 RESID 125 (I): -0.765 -0.148 -0.591 0.730 -1.571 0.355 RESID 126 (D): -1.679 -0.426 0.184 -2.092 0.899 0.354 RESID 127 (A): 1.014 -0.234 0.102 -0.327 -0.337 0.873 RESID 128 (S): -1.407 -0.089 -0.404 0.594 -0.192 -0.001 RESID 129 (E): 0.497 -0.092 0.007 -0.380 -0.448 -0.396 RESID 130 (N): -2.735 0.034 -1.870 -0.524 -0.285 -0.339 RESID 131 (P): ----- 0.032 0.307 -0.267 0.692 ----- RESID 132 (E): 0.214 0.120 -1.069 -0.042 0.584 -0.429 RESID 133 (P): ----- -0.224 -0.726 0.267 0.178 ----- RESID 134 (E): 4.744 0.931 -0.348 -1.690 -1.678 1.832 RESID 135 (T): 1.619 -0.074 0.954 -0.207 0.361 0.112 RESID 136 (E): -2.361 0.022 -0.217 -1.003 1.140 0.028 RESID 137 (S): 0.543 -0.228 -0.989 0.404 -1.748 0.263 RESID 138 (N): 2.210 -0.149 0.215 0.617 -1.697 0.399 RESID 139 (P): ----- 0.046 1.280 0.146 -0.969 ----- RESID 140 (W): -2.336 -0.115 1.135 0.120 1.251 -0.514 RESID 141 (V): 4.109 0.087 -1.052 -0.362 -0.180 0.757 RESID 142 (E): 0.401 -0.336 0.749 0.351 -0.155 0.345 RESID 143 (H): -2.441 -0.133 1.552 -0.254 -0.870 -0.240 RESID 144 (W): 4.205 -0.649 -0.141 2.146 0.064 0.589 RESID 145 (G): -5.411 ----- 1.679 -0.476 ----- 0.177 RESID 146 (T): -3.615 0.208 -0.017 -0.943 1.325 -0.040 RESID 147 (L): 0.416 -0.092 0.631 -1.097 -0.293 -0.017 RESID 148 (L): -1.709 -0.198 -1.018 -0.382 -1.549 -0.457 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 120 Average Difference: -0.162 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 154 Average Difference: -0.019 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 132 Average Difference: 0.091 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 141 Average Difference: 0.000 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 127 Average Difference: -0.003 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 126 Average Difference: -0.090 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.667 -0.438 RESID 2 (A): C 173.315 173.315 174.879 -1.564 RESID 2 (A): CA 51.580 51.580 51.702 -0.121 RESID 2 (A): CB 20.223 20.223 22.153 -1.930 RESID 3 (E): N 121.874 121.874 120.441 1.433 RESID 3 (E): HA 5.274 5.274 5.177 0.097 RESID 3 (E): C 174.545 174.545 175.052 -0.507 RESID 3 (E): CA 55.850 55.850 55.435 0.415 RESID 3 (E): CB 31.720 31.720 32.637 -0.917 RESID 3 (E): H 8.696 8.696 8.547 0.149 RESID 4 (I): N 120.672 120.672 124.952 -4.280 RESID 4 (I): HA 5.109 5.109 4.841 0.268 RESID 4 (I): C 175.463 175.463 175.010 0.453 RESID 4 (I): CA 59.833 59.833 60.207 -0.374 RESID 4 (I): CB 43.670 43.670 40.361 3.309 RESID 4 (I): H 8.860 8.860 8.900 -0.040 RESID 5 (G): N 119.310 119.310 114.858 4.452 RESID 5 (G): C 171.260 171.260 172.913 -1.653 RESID 5 (G): CA 43.820 43.820 43.548 0.272 RESID 5 (G): H 8.469 8.469 8.075 0.394 RESID 6 (I): N 126.915 126.915 126.402 0.513 RESID 6 (I): HA 5.190 5.190 5.006 0.184 RESID 6 (I): C 173.901 173.901 174.458 -0.557 RESID 6 (I): CA 60.000 60.000 60.652 -0.652 RESID 6 (I): CB 38.000 38.000 39.361 -1.361 RESID 6 (I): H 9.056 9.056 9.164 -0.108 RESID 7 (F): N 127.354 127.354 127.488 -0.134 RESID 7 (F): HA 4.512 4.512 5.250 -0.738 RESID 7 (F): C 174.230 174.230 174.706 -0.476 RESID 7 (F): CA 58.410 58.410 56.465 1.946 RESID 7 (F): CB 41.728 41.728 40.756 0.972 RESID 7 (F): H 8.960 8.960 9.581 -0.621 RESID 8 (V): N 127.270 127.270 124.144 3.126 RESID 8 (V): HA 5.060 5.060 5.141 -0.081 RESID 8 (V): C 175.450 175.450 175.536 -0.086 RESID 8 (V): CA 61.200 61.200 59.914 1.286 RESID 8 (V): CB 34.437 34.437 34.317 0.120 RESID 8 (V): H 8.581 8.581 7.942 0.639 RESID 9 (G): N 115.000 115.000 115.916 -0.916 RESID 9 (G): C 173.150 173.150 171.985 1.165 RESID 9 (G): CA 45.000 45.000 44.165 0.835 RESID 9 (G): H 9.393 9.393 9.078 0.315 RESID 12 (Y): HA 4.695 4.695 4.611 0.084 RESID 12 (Y): C 176.560 176.560 174.277 2.283 RESID 12 (Y): CA 57.750 57.750 58.285 -0.535 RESID 12 (Y): CB 38.000 38.000 41.187 -3.187 RESID 13 (G): N 109.870 109.870 113.537 -3.667 RESID 13 (G): C 175.930 175.930 172.661 3.269 RESID 13 (G): CA 46.000 46.000 44.523 1.477 RESID 13 (G): H 8.500 8.500 7.537 0.963 RESID 17 (L): HA 4.230 4.230 3.960 0.270 RESID 17 (L): C 179.210 179.210 177.910 1.300 RESID 17 (L): CA 58.400 58.400 58.016 0.384 RESID 17 (L): CB 41.300 41.300 41.656 -0.356 RESID 18 (V): N 117.231 117.231 117.498 -0.267 RESID 18 (V): HA 3.323 3.323 3.651 -0.328 RESID 18 (V): C 178.460 178.460 178.049 0.411 RESID 18 (V): CA 66.866 66.866 66.459 0.407 RESID 18 (V): CB 31.460 31.460 30.996 0.464 RESID 18 (V): H 7.645 7.645 8.028 -0.383 RESID 19 (A): N 121.820 121.820 121.733 0.087 RESID 19 (A): HA 3.816 3.816 3.980 -0.164 RESID 19 (A): C 178.180 178.180 179.477 -1.297 RESID 19 (A): CA 55.576 55.576 55.593 -0.017 RESID 19 (A): CB 20.000 20.000 17.938 2.062 RESID 19 (A): H 8.010 8.010 7.804 0.206 RESID 20 (E): N 118.960 118.960 118.455 0.505 RESID 20 (E): HA 4.016 4.016 3.988 0.028 RESID 20 (E): C 180.950 180.950 179.374 1.576 RESID 20 (E): CA 59.666 59.666 59.300 0.366 RESID 20 (E): CB 29.300 29.300 29.238 0.062 RESID 20 (E): H 8.700 8.700 7.959 0.741 RESID 21 (E): N 121.371 121.371 119.860 1.511 RESID 21 (E): HA 4.044 4.044 4.097 -0.053 RESID 21 (E): C 179.419 179.419 178.899 0.520 RESID 21 (E): CA 59.310 59.310 59.270 0.040 RESID 21 (E): CB 29.561 29.561 29.314 0.247 RESID 21 (E): H 8.632 8.632 8.213 0.419 RESID 22 (A): N 121.329 121.329 122.828 -1.499 RESID 22 (A): HA 4.058 4.058 4.066 -0.008 RESID 22 (A): C 178.823 178.823 179.374 -0.551 RESID 22 (A): CA 54.677 54.677 55.608 -0.931 RESID 22 (A): CB 17.643 17.643 18.137 -0.494 RESID 22 (A): H 8.182 8.182 8.526 -0.344 RESID 23 (E): N 119.035 119.035 119.188 -0.153 RESID 23 (E): HA 3.404 3.404 3.982 -0.578 RESID 23 (E): C 178.375 178.375 178.615 -0.240 RESID 23 (E): CA 60.308 60.308 59.731 0.577 RESID 23 (E): CB 28.930 28.930 29.625 -0.695 RESID 23 (E): H 8.387 8.387 8.434 -0.047 RESID 24 (A): N 122.207 122.207 121.833 0.374 RESID 24 (A): HA 4.030 4.030 4.106 -0.076 RESID 24 (A): C 181.132 181.132 179.881 1.251 RESID 24 (A): CA 55.487 55.487 55.121 0.366 RESID 24 (A): CB 18.000 18.000 18.635 -0.635 RESID 24 (A): H 7.535 7.535 7.731 -0.196 RESID 25 (I): N 121.059 121.059 120.257 0.802 RESID 25 (I): HA 3.664 3.664 3.739 -0.075 RESID 25 (I): C 178.419 178.419 177.921 0.498 RESID 25 (I): CA 65.108 65.108 65.971 -0.863 RESID 25 (I): CB 38.963 38.963 38.168 0.795 RESID 25 (I): H 7.800 7.800 8.520 -0.720 RESID 26 (L): N 119.307 119.307 120.750 -1.443 RESID 26 (L): HA 4.176 4.176 4.136 0.040 RESID 26 (L): C 179.863 179.863 179.675 0.188 RESID 26 (L): CA 57.946 57.946 58.377 -0.430 RESID 26 (L): CB 41.140 41.140 41.149 -0.009 RESID 26 (L): H 8.509 8.509 8.741 -0.232 RESID 27 (T): N 117.830 117.830 116.096 1.734 RESID 27 (T): HA 4.524 4.524 4.278 0.246 RESID 27 (T): C 179.027 179.027 176.374 2.653 RESID 27 (T): CA 66.000 66.000 66.695 -0.695 RESID 27 (T): CB 68.600 68.600 68.698 -0.098 RESID 27 (T): H 8.796 8.796 8.366 0.430 RESID 28 (A): N 126.313 126.313 122.664 3.649 RESID 28 (A): HA 4.205 4.205 4.151 0.054 RESID 28 (A): C 179.360 179.360 179.588 -0.228 RESID 28 (A): CA 55.000 55.000 54.271 0.729 RESID 28 (A): CB 17.650 17.650 18.236 -0.586 RESID 28 (A): H 7.832 7.832 7.907 -0.075 RESID 29 (Q): N 115.527 115.527 116.388 -0.861 RESID 29 (Q): HA 4.127 4.127 4.182 -0.055 RESID 29 (Q): C 176.547 176.547 176.919 -0.372 RESID 29 (Q): CA 56.563 56.563 56.688 -0.125 RESID 29 (Q): CB 29.410 29.410 29.707 -0.297 RESID 29 (Q): H 7.353 7.353 8.314 -0.961 RESID 30 (G): N 105.961 105.961 106.899 -0.938 RESID 30 (G): C 174.785 174.785 173.095 1.690 RESID 30 (G): CA 44.500 44.500 44.567 -0.067 RESID 30 (G): H 7.923 7.923 7.747 0.176 RESID 31 (H): N 119.471 119.471 117.702 1.769 RESID 31 (H): HA 4.835 4.835 4.965 -0.130 RESID 31 (H): C 174.665 174.665 174.931 -0.266 RESID 31 (H): CA 55.842 55.842 54.059 1.782 RESID 31 (H): CB 32.000 32.000 31.979 0.021 RESID 31 (H): H 7.558 7.558 8.189 -0.631 RESID 32 (K): N 121.854 121.854 122.563 -0.709 RESID 32 (K): HA 4.723 4.723 4.518 0.205 RESID 32 (K): C 174.466 174.466 175.341 -0.875 RESID 32 (K): CA 54.865 54.865 54.924 -0.059 RESID 32 (K): CB 32.960 32.960 30.520 2.439 RESID 32 (K): H 8.665 8.665 8.797 -0.132 RESID 33 (A): N 130.188 130.188 126.966 3.222 RESID 33 (A): HA 5.818 5.818 5.355 0.463 RESID 33 (A): C 175.567 175.567 177.047 -1.480 RESID 33 (A): CA 49.976 49.976 51.126 -1.150 RESID 33 (A): CB 22.297 22.297 20.652 1.645 RESID 33 (A): H 8.837 8.837 8.006 0.831 RESID 34 (T): N 117.164 117.164 117.948 -0.784 RESID 34 (T): HA 4.359 4.359 4.713 -0.354 RESID 34 (T): C 171.315 171.315 173.498 -2.183 RESID 34 (T): CA 61.840 61.840 61.609 0.231 RESID 34 (T): CB 71.800 71.800 72.712 -0.912 RESID 34 (T): H 7.826 7.826 8.839 -1.013 RESID 35 (V): N 126.650 126.650 124.427 2.223 RESID 35 (V): HA 4.183 4.183 4.357 -0.174 RESID 35 (V): C 174.675 174.675 175.162 -0.487 RESID 35 (V): CA 61.928 61.928 62.130 -0.202 RESID 35 (V): CB 32.650 32.650 32.548 0.102 RESID 35 (V): H 8.496 8.496 8.703 -0.207 RESID 36 (F): N 127.630 127.630 126.929 0.701 RESID 36 (F): HA 4.551 4.551 4.643 -0.092 RESID 36 (F): C 174.347 174.347 174.460 -0.113 RESID 36 (F): CA 57.482 57.482 56.528 0.954 RESID 36 (F): CB 40.165 40.165 40.128 0.037 RESID 36 (F): H 9.164 9.164 9.162 0.002 RESID 37 (E): N 123.516 123.516 124.137 -0.621 RESID 37 (E): HA 4.470 4.470 4.464 0.006 RESID 37 (E): C 175.954 175.954 176.188 -0.234 RESID 37 (E): CA 55.719 55.719 56.285 -0.566 RESID 37 (E): CB 31.460 31.460 30.788 0.672 RESID 37 (E): H 8.455 8.455 8.611 -0.156 RESID 38 (D): N 120.395 120.395 120.694 -0.299 RESID 38 (D): HA 4.833 4.833 4.477 0.356 RESID 38 (D): C 173.920 173.920 174.529 -0.609 RESID 38 (D): CA 54.477 54.477 54.340 0.137 RESID 38 (D): CB 40.604 40.604 39.834 0.770 RESID 38 (D): H 9.602 9.602 8.581 1.021 RESID 39 (P): HA 4.680 4.680 4.449 0.231 RESID 39 (P): C 176.274 176.274 176.187 0.087 RESID 39 (P): CA 62.984 62.984 63.640 -0.656 RESID 39 (P): CB 34.400 34.400 32.626 1.774 RESID 40 (E): N 119.026 119.026 122.198 -3.172 RESID 40 (E): HA 4.728 4.728 4.523 0.205 RESID 40 (E): C 177.827 177.827 177.389 0.438 RESID 40 (E): CA 53.970 53.970 54.983 -1.013 RESID 40 (E): CB 33.400 33.400 31.302 2.098 RESID 40 (E): H 9.178 9.178 8.670 0.508 RESID 41 (L): N 123.708 123.708 124.744 -1.036 RESID 41 (L): HA 3.894 3.894 4.159 -0.265 RESID 41 (L): C 178.730 178.730 178.140 0.590 RESID 41 (L): CA 58.407 58.407 57.914 0.493 RESID 41 (L): CB 41.653 41.653 41.895 -0.242 RESID 41 (L): H 9.160 9.160 8.846 0.314 RESID 42 (S): N 110.500 110.500 113.608 -3.108 RESID 42 (S): HA 4.010 4.010 4.234 -0.224 RESID 42 (S): C 176.300 176.300 175.045 1.255 RESID 42 (S): CA 61.600 61.600 60.834 0.765 RESID 42 (S): CB 62.140 62.140 62.826 -0.686 RESID 42 (S): H 8.415 8.415 8.473 -0.058 RESID 43 (D): N 119.770 119.770 120.893 -1.123 RESID 43 (D): HA 4.457 4.457 4.744 -0.287 RESID 43 (D): C 176.150 176.150 176.383 -0.233 RESID 43 (D): CA 56.750 56.750 55.396 1.354 RESID 43 (D): CB 42.700 42.700 41.121 1.579 RESID 43 (D): H 7.690 7.690 7.844 -0.154 RESID 44 (W): N 118.500 118.500 121.182 -2.682 RESID 44 (W): HA 4.210 4.210 4.373 -0.163 RESID 44 (W): C 177.150 177.150 177.612 -0.462 RESID 44 (W): CA 59.387 59.387 59.089 0.298 RESID 44 (W): CB 30.310 30.310 30.412 -0.102 RESID 44 (W): H 7.464 7.464 7.561 -0.097 RESID 45 (L): N 114.100 114.100 120.650 -6.550 RESID 45 (L): HA 4.175 4.175 4.056 0.119 RESID 45 (L): C 176.300 176.300 175.817 0.483 RESID 45 (L): CA 59.560 59.560 60.188 -0.628 RESID 45 (L): CB 39.220 39.220 39.348 -0.128 RESID 45 (L): H 7.550 7.550 8.412 -0.862 RESID 46 (P): HA 4.380 4.380 4.123 0.257 RESID 46 (P): C 176.799 176.799 177.551 -0.752 RESID 46 (P): CA 65.287 65.287 65.350 -0.063 RESID 46 (P): CB 31.600 31.600 31.138 0.462 RESID 47 (Y): N 113.790 113.790 115.288 -1.498 RESID 47 (Y): HA 4.120 4.120 4.648 -0.528 RESID 47 (Y): C 175.730 175.730 177.984 -2.254 RESID 47 (Y): CA 59.200 59.200 57.411 1.789 RESID 47 (Y): CB 38.016 38.016 37.792 0.224 RESID 47 (Y): H 8.291 8.291 8.274 0.017 RESID 48 (Q): N 116.524 116.524 120.587 -4.063 RESID 48 (Q): HA 3.885 3.885 3.953 -0.068 RESID 48 (Q): C 174.381 174.381 175.926 -1.545 RESID 48 (Q): CA 59.826 59.826 60.001 -0.175 RESID 48 (Q): CB 31.000 31.000 28.890 2.110 RESID 48 (Q): H 7.300 7.300 7.490 -0.190 RESID 49 (D): N 114.657 114.657 114.548 0.109 RESID 49 (D): HA 4.687 4.687 4.750 -0.063 RESID 49 (D): C 176.307 176.307 175.589 0.718 RESID 49 (D): CA 51.735 51.735 53.938 -2.203 RESID 49 (D): CB 40.200 40.200 41.126 -0.926 RESID 49 (D): H 7.854 7.854 8.404 -0.550 RESID 50 (K): N 123.514 123.514 119.581 3.933 RESID 50 (K): HA 4.590 4.590 4.560 0.030 RESID 50 (K): C 172.964 172.964 175.106 -2.142 RESID 50 (K): CA 54.693 54.693 55.031 -0.338 RESID 50 (K): CB 33.500 33.500 35.513 -2.013 RESID 50 (K): H 7.833 7.833 7.607 0.226 RESID 51 (Y): N 118.375 118.375 115.596 2.779 RESID 51 (Y): HA 6.055 6.055 5.855 0.200 RESID 51 (Y): C 175.875 175.875 176.122 -0.247 RESID 51 (Y): CA 56.421 56.421 55.713 0.708 RESID 51 (Y): CB 42.477 42.477 41.025 1.452 RESID 51 (Y): H 7.745 7.745 7.857 -0.112 RESID 52 (V): N 112.527 112.527 114.850 -2.323 RESID 52 (V): HA 5.500 5.500 4.889 0.611 RESID 52 (V): C 173.910 173.910 174.225 -0.315 RESID 52 (V): CA 58.696 58.696 60.980 -2.284 RESID 52 (V): CB 36.492 36.492 35.410 1.083 RESID 52 (V): H 8.673 8.673 8.473 0.200 RESID 53 (L): N 124.294 124.294 123.700 0.594 RESID 53 (L): HA 4.900 4.900 5.141 -0.241 RESID 53 (L): C 175.070 175.070 174.373 0.697 RESID 53 (L): CA 52.566 52.566 53.795 -1.229 RESID 53 (L): CB 45.230 45.230 46.581 -1.351 RESID 53 (L): H 9.137 9.137 9.223 -0.086 RESID 54 (V): N 127.850 127.850 127.999 -0.149 RESID 54 (V): HA 4.510 4.510 4.797 -0.287 RESID 54 (V): C 174.030 174.030 174.456 -0.426 RESID 54 (V): CA 61.825 61.825 61.300 0.525 RESID 54 (V): CB 32.691 32.691 33.619 -0.928 RESID 54 (V): H 8.619 8.619 9.000 -0.381 RESID 55 (V): N 127.181 127.181 129.119 -1.938 RESID 55 (V): HA 5.085 5.085 4.896 0.189 RESID 55 (V): C 174.942 174.942 174.714 0.228 RESID 55 (V): CA 60.069 60.069 60.834 -0.765 RESID 55 (V): CB 33.222 33.222 33.699 -0.477 RESID 55 (V): H 8.578 8.578 8.747 -0.169 RESID 56 (T): N 117.420 117.420 118.513 -1.093 RESID 56 (T): HA 5.590 5.590 5.082 0.508 RESID 56 (T): C 172.640 172.640 174.624 -1.984 RESID 56 (T): CA 59.359 59.359 59.979 -0.620 RESID 56 (T): CB 70.715 70.715 70.251 0.464 RESID 56 (T): H 8.710 8.710 8.939 -0.229 RESID 57 (S): HA 5.250 5.250 4.700 0.550 RESID 57 (S): CA 57.730 57.730 58.973 -1.243 RESID 57 (S): CB 64.500 64.500 64.077 0.423 RESID 57 (S): H 8.075 8.075 9.059 -0.984 RESID 58 (T): H 7.900 7.900 7.894 0.006 RESID 59 (T): HA 4.900 4.900 4.087 0.813 RESID 59 (T): CA 61.200 61.200 66.213 -5.013 RESID 59 (T): CB 73.400 73.400 69.156 4.244 RESID 59 (T): H 9.230 9.230 8.015 1.215 RESID 60 (G): CA 46.500 46.500 46.654 -0.153 RESID 61 (Q): HA 4.406 4.406 4.150 0.256 RESID 61 (Q): C 175.950 175.950 176.541 -0.591 RESID 61 (Q): CA 55.350 55.350 56.757 -1.407 RESID 61 (Q): CB 29.160 29.160 29.182 -0.022 RESID 62 (G): N 108.420 108.420 106.224 2.196 RESID 62 (G): C 173.134 173.134 172.940 0.194 RESID 62 (G): CA 45.784 45.784 44.806 0.978 RESID 62 (G): H 8.073 8.073 7.848 0.225 RESID 63 (D): N 118.400 118.400 118.157 0.243 RESID 63 (D): HA 4.780 4.780 4.347 0.433 RESID 63 (D): CA 53.296 53.296 54.998 -1.702 RESID 63 (D): CB 42.740 42.740 41.233 1.507 RESID 63 (D): H 7.248 7.248 8.282 -1.034 RESID 64 (L): HA 4.400 4.400 4.497 -0.097 RESID 64 (L): CA 53.150 53.150 52.820 0.330 RESID 64 (L): CB 41.687 41.687 42.298 -0.611 RESID 64 (L): H 8.445 8.445 8.142 0.303 RESID 65 (P): HA 4.293 4.293 4.574 -0.281 RESID 65 (P): CA 62.344 62.344 62.086 0.258 RESID 65 (P): CB 32.480 32.480 32.825 -0.345 RESID 66 (D): N 121.200 121.200 120.737 0.463 RESID 66 (D): HA 4.260 4.260 4.424 -0.164 RESID 66 (D): CA 57.630 57.630 56.290 1.340 RESID 66 (D): CB 40.800 40.800 40.871 -0.071 RESID 66 (D): H 8.605 8.605 8.636 -0.031 RESID 67 (S): HA 4.292 4.292 4.326 -0.034 RESID 67 (S): C 175.650 175.650 175.823 -0.173 RESID 67 (S): CA 60.500 60.500 60.689 -0.189 RESID 67 (S): CB 63.530 63.530 63.770 -0.240 RESID 68 (I): N 120.550 120.550 121.299 -0.749 RESID 68 (I): HA 5.110 5.110 4.438 0.672 RESID 68 (I): C 174.713 174.713 176.617 -1.904 RESID 68 (I): CA 60.400 60.400 61.294 -0.894 RESID 68 (I): CB 43.240 43.240 39.343 3.897 RESID 68 (I): H 7.870 7.870 7.629 0.241 RESID 69 (V): N 125.740 125.740 123.261 2.479 RESID 69 (V): HA 3.745 3.745 3.721 0.024 RESID 69 (V): C 174.500 174.500 174.918 -0.418 RESID 69 (V): CA 68.550 68.550 69.493 -0.943 RESID 69 (V): CB 30.130 30.130 29.204 0.926 RESID 69 (V): H 7.428 7.428 8.465 -1.037 RESID 70 (P): HA 4.292 4.292 4.335 -0.043 RESID 70 (P): C 180.820 180.820 179.020 1.800 RESID 70 (P): CA 66.470 66.470 66.058 0.412 RESID 70 (P): CB 30.657 30.657 31.285 -0.628 RESID 71 (L): N 119.467 119.467 120.443 -0.976 RESID 71 (L): HA 3.845 3.845 4.012 -0.167 RESID 71 (L): C 176.489 176.489 178.330 -1.841 RESID 71 (L): CA 58.207 58.207 57.915 0.292 RESID 71 (L): CB 41.486 41.486 41.737 -0.251 RESID 71 (L): H 7.918 7.918 7.369 0.549 RESID 72 (F): N 119.361 119.361 119.457 -0.096 RESID 72 (F): HA 3.145 3.145 3.312 -0.167 RESID 72 (F): C 175.968 175.968 177.108 -1.140 RESID 72 (F): CA 61.821 61.821 61.717 0.104 RESID 72 (F): CB 39.547 39.547 38.668 0.879 RESID 72 (F): H 7.903 7.903 8.754 -0.851 RESID 73 (Q): N 116.100 116.100 116.968 -0.868 RESID 73 (Q): HA 3.527 3.527 3.780 -0.253 RESID 73 (Q): C 177.871 177.871 178.715 -0.844 RESID 73 (Q): CA 58.140 58.140 58.844 -0.704 RESID 73 (Q): CB 28.147 28.147 28.139 0.008 RESID 73 (Q): H 9.042 9.042 8.725 0.317 RESID 74 (G): N 107.110 107.110 108.047 -0.937 RESID 74 (G): C 175.894 175.894 176.458 -0.564 RESID 74 (G): CA 47.280 47.280 46.724 0.556 RESID 74 (G): H 8.045 8.045 8.122 -0.077 RESID 75 (I): N 123.629 123.629 122.906 0.723 RESID 75 (I): HA 3.050 3.050 3.360 -0.310 RESID 75 (I): C 178.622 178.622 177.025 1.597 RESID 75 (I): CA 65.257 65.257 64.820 0.437 RESID 75 (I): CB 37.968 37.968 37.433 0.535 RESID 75 (I): H 8.174 8.174 8.105 0.069 RESID 76 (K): N 119.363 119.363 118.381 0.982 RESID 76 (K): HA 3.305 3.305 3.782 -0.477 RESID 76 (K): C 177.909 177.909 178.201 -0.292 RESID 76 (K): CA 59.705 59.705 59.240 0.465 RESID 76 (K): CB 32.350 32.350 31.937 0.413 RESID 76 (K): H 7.600 7.600 7.481 0.119 RESID 77 (D): N 115.190 115.190 117.660 -2.470 RESID 77 (D): HA 4.482 4.482 4.608 -0.126 RESID 77 (D): C 178.825 178.825 177.755 1.070 RESID 77 (D): CA 56.280 56.280 55.735 0.545 RESID 77 (D): CB 41.190 41.190 41.810 -0.620 RESID 77 (D): H 8.482 8.482 8.163 0.319 RESID 78 (S): N 112.576 112.576 115.743 -3.167 RESID 78 (S): HA 4.728 4.728 4.386 0.342 RESID 78 (S): C 174.556 174.556 174.942 -0.386 RESID 78 (S): CA 60.045 60.045 59.785 0.260 RESID 78 (S): CB 64.643 64.643 63.995 0.648 RESID 78 (S): H 8.273 8.273 7.917 0.356 RESID 79 (L): N 120.833 120.833 120.993 -0.160 RESID 79 (L): HA 4.815 4.815 4.397 0.418 RESID 79 (L): C 176.251 176.251 178.811 -2.560 RESID 79 (L): CA 53.960 53.960 56.343 -2.383 RESID 79 (L): CB 39.196 39.196 42.335 -3.139 RESID 79 (L): H 7.025 7.025 7.422 -0.397 RESID 80 (G): N 108.861 108.861 107.004 1.857 RESID 80 (G): C 173.623 173.623 173.625 -0.002 RESID 80 (G): CA 46.229 46.229 46.501 -0.272 RESID 80 (G): H 7.499 7.499 8.149 -0.650 RESID 81 (F): N 121.441 121.441 119.462 1.979 RESID 81 (F): HA 5.060 5.060 4.755 0.305 RESID 81 (F): C 174.411 174.411 172.486 1.925 RESID 81 (F): CA 57.211 57.211 57.200 0.011 RESID 81 (F): CB 40.620 40.620 41.345 -0.725 RESID 81 (F): H 8.018 8.018 7.459 0.559 RESID 82 (Q): N 126.480 126.480 123.274 3.206 RESID 82 (Q): HA 4.890 4.890 4.621 0.269 RESID 82 (Q): C 172.700 172.700 173.337 -0.637 RESID 82 (Q): CA 54.177 54.177 52.007 2.170 RESID 82 (Q): CB 32.600 32.600 30.785 1.815 RESID 82 (Q): H 9.588 9.588 7.490 2.098 RESID 83 (P): HA 4.373 4.373 4.373 0.000 RESID 83 (P): C 178.163 178.163 176.665 1.498 RESID 83 (P): CA 63.691 63.691 64.101 -0.410 RESID 83 (P): CB 31.865 31.865 32.730 -0.865 RESID 84 (N): N 116.900 116.900 114.067 2.833 RESID 84 (N): HA 4.769 4.769 4.896 -0.127 RESID 84 (N): C 173.332 173.332 173.864 -0.532 RESID 84 (N): CA 52.560 52.560 52.529 0.031 RESID 84 (N): CB 39.260 39.260 40.484 -1.224 RESID 84 (N): H 8.578 8.578 8.244 0.334 RESID 85 (L): N 124.380 124.380 123.213 1.167 RESID 85 (L): HA 4.046 4.046 4.448 -0.402 RESID 85 (L): C 175.880 175.880 175.669 0.211 RESID 85 (L): CA 55.842 55.842 54.735 1.107 RESID 85 (L): CB 42.300 42.300 43.332 -1.032 RESID 85 (L): H 7.240 7.240 7.661 -0.421 RESID 86 (R): N 128.715 128.715 124.027 4.688 RESID 86 (R): HA 5.794 5.794 5.063 0.731 RESID 86 (R): C 175.554 175.554 174.565 0.989 RESID 86 (R): CA 54.442 54.442 54.363 0.079 RESID 86 (R): CB 32.873 32.873 34.214 -1.341 RESID 86 (R): H 7.732 7.732 8.259 -0.527 RESID 87 (Y): N 117.420 117.420 119.594 -2.174 RESID 87 (Y): HA 6.765 6.765 5.587 1.178 RESID 87 (Y): C 172.931 172.931 173.192 -0.261 RESID 87 (Y): CA 55.261 55.261 56.477 -1.216 RESID 87 (Y): CB 44.938 44.938 41.687 3.251 RESID 87 (Y): H 8.783 8.783 8.155 0.628 RESID 88 (G): N 107.765 107.765 106.508 1.257 RESID 88 (G): C 172.621 172.621 171.279 1.342 RESID 88 (G): CA 43.861 43.861 42.652 1.209 RESID 88 (G): H 8.905 8.905 8.682 0.223 RESID 89 (V): N 118.180 118.180 118.740 -0.560 RESID 89 (V): HA 5.001 5.001 4.678 0.323 RESID 89 (V): C 172.939 172.939 173.965 -1.026 RESID 89 (V): CA 60.999 60.999 61.586 -0.586 RESID 89 (V): CB 36.398 36.398 35.670 0.728 RESID 89 (V): H 7.499 7.499 8.204 -0.705 RESID 90 (I): N 125.000 125.000 126.288 -1.288 RESID 90 (I): HA 4.127 4.127 4.225 -0.098 RESID 90 (I): C 173.099 173.099 173.676 -0.577 RESID 90 (I): CA 60.488 60.488 59.984 0.504 RESID 90 (I): CB 40.398 40.398 40.707 -0.309 RESID 90 (I): H 8.810 8.810 8.893 -0.083 RESID 91 (A): N 129.036 129.036 129.729 -0.693 RESID 91 (A): HA 5.326 5.326 5.410 -0.084 RESID 91 (A): C 174.000 174.000 175.358 -1.358 RESID 91 (A): CA 49.000 49.000 49.314 -0.314 RESID 91 (A): CB 22.100 22.100 21.820 0.280 RESID 91 (A): H 9.253 9.253 9.024 0.229 RESID 92 (L): HA 4.931 4.931 5.162 -0.231 RESID 92 (L): C 177.366 177.366 176.804 0.562 RESID 92 (L): CA 54.917 54.917 53.393 1.524 RESID 92 (L): CB 43.400 43.400 45.535 -2.135 RESID 93 (G): N 110.663 110.663 107.555 3.108 RESID 93 (G): C 172.029 172.029 172.044 -0.015 RESID 93 (G): CA 45.730 45.730 45.626 0.104 RESID 93 (G): H 8.687 8.687 8.683 0.004 RESID 94 (D): N 119.304 119.304 119.007 0.297 RESID 94 (D): HA 5.260 5.260 4.841 0.419 RESID 94 (D): C 176.978 176.978 176.913 0.065 RESID 94 (D): CA 53.607 53.607 53.611 -0.004 RESID 94 (D): CB 43.000 43.000 40.093 2.906 RESID 94 (D): H 8.129 8.129 8.551 -0.422 RESID 95 (S): N 123.897 123.897 120.299 3.598 RESID 95 (S): HA 3.895 3.895 4.115 -0.220 RESID 95 (S): C 175.243 175.243 175.261 -0.018 RESID 95 (S): CA 60.183 60.183 59.423 0.760 RESID 95 (S): CB 61.700 61.700 62.620 -0.920 RESID 95 (S): H 8.878 8.878 8.605 0.273 RESID 96 (S): N 119.248 119.248 115.649 3.599 RESID 96 (S): HA 4.209 4.209 4.125 0.084 RESID 96 (S): C 173.900 173.900 174.440 -0.540 RESID 96 (S): CA 60.197 60.197 60.102 0.095 RESID 96 (S): CB 63.000 63.000 63.450 -0.450 RESID 96 (S): H 9.124 9.124 7.652 1.472 RESID 97 (Y): N 120.889 120.889 118.416 2.473 RESID 97 (Y): HA 4.888 4.888 4.606 0.281 RESID 97 (Y): C 175.972 175.972 175.203 0.769 RESID 97 (Y): CA 55.750 55.750 56.885 -1.135 RESID 97 (Y): CB 39.820 39.820 40.115 -0.295 RESID 97 (Y): H 7.664 7.664 7.722 -0.058 RESID 98 (V): N 116.952 116.952 116.503 0.449 RESID 98 (V): HA 4.060 4.060 4.071 -0.011 RESID 98 (V): C 175.969 175.969 176.648 -0.679 RESID 98 (V): CA 62.840 62.840 62.956 -0.116 RESID 98 (V): CB 32.600 32.600 33.176 -0.576 RESID 98 (V): H 7.970 7.970 8.364 -0.394 RESID 99 (N): N 118.156 118.156 115.364 2.792 RESID 99 (N): HA 4.511 4.511 4.364 0.147 RESID 99 (N): C 174.329 174.329 176.291 -1.962 RESID 99 (N): CA 53.031 53.031 54.515 -1.484 RESID 99 (N): CB 37.238 37.238 37.420 -0.182 RESID 99 (N): H 8.296 8.296 8.633 -0.337 RESID 100 (F): N 118.649 118.649 119.939 -1.290 RESID 100 (F): HA 4.415 4.415 4.047 0.368 RESID 100 (F): C 174.400 174.400 175.770 -1.370 RESID 100 (F): CA 58.190 58.190 61.304 -3.114 RESID 100 (F): CB 39.679 39.679 38.657 1.022 RESID 100 (F): H 7.855 7.855 8.623 -0.768 RESID 101 (C): HA 3.585 3.585 4.241 -0.656 RESID 101 (C): CA 62.740 62.740 57.561 5.179 RESID 101 (C): CB 26.000 26.000 26.675 -0.675 RESID 101 (C): H 9.240 9.240 7.988 1.252 RESID 102 (N): HA 4.220 4.220 4.409 -0.189 RESID 102 (N): CA 57.200 57.200 56.717 0.483 RESID 102 (N): CB 38.600 38.600 38.585 0.015 RESID 102 (N): H 8.300 8.300 8.190 0.110 RESID 103 (G): C 175.690 175.690 176.027 -0.337 RESID 103 (G): CA 47.350 47.350 46.823 0.527 RESID 104 (G): N 106.150 106.150 110.003 -3.853 RESID 104 (G): C 174.570 174.570 176.259 -1.689 RESID 104 (G): CA 47.350 47.350 46.597 0.753 RESID 104 (G): H 7.108 7.108 7.765 -0.657 RESID 105 (K): N 120.732 120.732 122.271 -1.539 RESID 105 (K): HA 3.937 3.937 3.947 -0.010 RESID 105 (K): C 179.706 179.706 178.966 0.740 RESID 105 (K): CA 60.308 60.308 59.982 0.326 RESID 105 (K): CB 31.797 31.797 32.204 -0.407 RESID 105 (K): H 7.708 7.708 7.472 0.236 RESID 106 (Q): N 119.087 119.087 118.967 0.120 RESID 106 (Q): HA 4.142 4.142 4.075 0.067 RESID 106 (Q): C 179.418 179.418 178.635 0.783 RESID 106 (Q): CA 58.875 58.875 59.295 -0.420 RESID 106 (Q): CB 28.759 28.759 28.629 0.130 RESID 106 (Q): H 8.738 8.738 8.526 0.212 RESID 107 (F): N 123.088 123.088 119.110 3.978 RESID 107 (F): HA 4.250 4.250 4.322 -0.072 RESID 107 (F): C 178.403 178.403 177.618 0.785 RESID 107 (F): CA 62.185 62.185 62.230 -0.045 RESID 107 (F): CB 39.451 39.451 39.119 0.332 RESID 107 (F): H 7.922 7.922 8.177 -0.255 RESID 108 (D): N 117.118 117.118 120.496 -3.378 RESID 108 (D): HA 4.374 4.374 4.596 -0.222 RESID 108 (D): C 176.973 176.973 178.265 -1.292 RESID 108 (D): CA 58.429 58.429 57.834 0.595 RESID 108 (D): CB 44.123 44.123 41.245 2.878 RESID 108 (D): H 8.305 8.305 8.554 -0.249 RESID 109 (A): N 118.590 118.590 122.810 -4.220 RESID 109 (A): HA 4.050 4.050 4.120 -0.070 RESID 109 (A): C 180.430 180.430 179.875 0.555 RESID 109 (A): CA 55.196 55.196 54.961 0.235 RESID 109 (A): CB 18.107 18.107 18.342 -0.235 RESID 109 (A): H 8.332 8.332 7.978 0.354 RESID 110 (L): N 120.402 120.402 120.363 0.039 RESID 110 (L): HA 4.085 4.085 4.072 0.013 RESID 110 (L): C 177.801 177.801 179.038 -1.237 RESID 110 (L): CA 57.640 57.640 57.513 0.127 RESID 110 (L): CB 41.756 41.756 41.010 0.746 RESID 110 (L): H 7.868 7.868 7.543 0.325 RESID 111 (L): N 116.945 116.945 117.324 -0.379 RESID 111 (L): HA 3.718 3.718 3.800 -0.082 RESID 111 (L): C 179.838 179.838 179.421 0.417 RESID 111 (L): CA 57.965 57.965 57.854 0.111 RESID 111 (L): CB 38.860 38.860 41.373 -2.513 RESID 111 (L): H 7.704 7.704 7.554 0.150 RESID 112 (Q): N 118.484 118.484 116.531 1.953 RESID 112 (Q): HA 4.141 4.141 4.120 0.021 RESID 112 (Q): C 181.218 181.218 178.208 3.010 RESID 112 (Q): CA 58.966 58.966 57.736 1.230 RESID 112 (Q): CB 29.260 29.260 28.295 0.965 RESID 112 (Q): H 8.441 8.441 7.689 0.752 RESID 113 (E): N 122.905 122.905 118.152 4.753 RESID 113 (E): HA 4.181 4.181 4.126 0.055 RESID 113 (E): C 178.001 178.001 177.337 0.664 RESID 113 (E): CA 58.985 58.985 58.150 0.835 RESID 113 (E): CB 29.270 29.270 29.468 -0.198 RESID 113 (E): H 8.305 8.305 7.960 0.345 RESID 114 (Q): N 117.332 117.332 119.321 -1.989 RESID 114 (Q): HA 4.595 4.595 4.295 0.300 RESID 114 (Q): C 174.538 174.538 177.109 -2.571 RESID 114 (Q): CA 56.417 56.417 57.398 -0.981 RESID 114 (Q): CB 25.830 25.830 30.344 -4.514 RESID 114 (Q): H 7.520 7.520 7.444 0.075 RESID 115 (S): N 109.100 109.100 110.222 -1.122 RESID 115 (S): HA 4.200 4.200 4.428 -0.228 RESID 115 (S): C 172.302 172.302 173.144 -0.842 RESID 115 (S): CA 60.400 60.400 58.060 2.340 RESID 115 (S): CB 61.325 61.325 64.079 -2.754 RESID 115 (S): H 7.950 7.950 8.017 -0.067 RESID 116 (A): N 121.059 121.059 125.385 -4.326 RESID 116 (A): HA 4.794 4.794 4.316 0.478 RESID 116 (A): C 176.774 176.774 176.413 0.361 RESID 116 (A): CA 51.690 51.690 52.433 -0.743 RESID 116 (A): CB 21.365 21.365 20.393 0.972 RESID 116 (A): H 7.813 7.813 7.846 -0.033 RESID 117 (Q): N 118.000 118.000 119.791 -1.791 RESID 117 (Q): HA 4.618 4.618 4.540 0.078 RESID 117 (Q): C 173.769 173.769 175.865 -2.096 RESID 117 (Q): CA 54.556 54.556 55.383 -0.827 RESID 117 (Q): CB 30.735 30.735 30.701 0.034 RESID 117 (Q): H 8.591 8.591 8.695 -0.104 RESID 118 (R): N 127.947 127.947 120.321 7.626 RESID 118 (R): HA 3.308 3.308 5.196 -1.888 RESID 118 (R): C 176.758 176.758 175.650 1.108 RESID 118 (R): CA 56.186 56.186 54.812 1.374 RESID 118 (R): CB 30.310 30.310 33.103 -2.793 RESID 118 (R): H 8.659 8.659 8.566 0.093 RESID 119 (V): N 131.939 131.939 122.380 9.559 RESID 119 (V): HA 4.113 4.113 4.357 -0.244 RESID 119 (V): C 176.775 176.775 176.172 0.603 RESID 119 (V): CA 62.174 62.174 60.846 1.328 RESID 119 (V): CB 32.394 32.394 34.053 -1.659 RESID 119 (V): H 9.520 9.520 8.887 0.633 RESID 120 (G): N 116.074 116.074 116.103 -0.029 RESID 120 (G): C 172.757 172.757 173.309 -0.552 RESID 120 (G): CA 43.898 43.898 45.646 -1.748 RESID 120 (G): H 8.755 8.755 8.555 0.200 RESID 121 (E): N 118.754 118.754 119.962 -1.208 RESID 121 (E): HA 4.666 4.666 4.634 0.032 RESID 121 (E): C 177.419 177.419 176.397 1.022 RESID 121 (E): CA 54.491 54.491 54.415 0.076 RESID 121 (E): CB 31.498 31.498 31.943 -0.445 RESID 121 (E): H 8.594 8.594 8.541 0.053 RESID 122 (M): N 122.642 122.642 121.080 1.562 RESID 122 (M): HA 4.415 4.415 4.923 -0.508 RESID 122 (M): C 175.351 175.351 175.153 0.198 RESID 122 (M): CA 57.024 57.024 55.242 1.782 RESID 122 (M): CB 34.210 34.210 33.086 1.124 RESID 122 (M): H 8.892 8.892 8.658 0.234 RESID 123 (L): N 129.535 129.535 123.192 6.343 RESID 123 (L): HA 4.350 4.350 4.475 -0.125 RESID 123 (L): C 173.124 173.124 174.305 -1.181 RESID 123 (L): CA 53.739 53.739 53.208 0.531 RESID 123 (L): CB 41.078 41.078 43.034 -1.956 RESID 123 (L): H 7.868 7.868 7.794 0.074 RESID 124 (L): N 127.120 127.120 126.492 0.628 RESID 124 (L): HA 5.055 5.055 4.717 0.338 RESID 124 (L): C 176.379 176.379 176.213 0.166 RESID 124 (L): CA 53.550 53.550 53.225 0.325 RESID 124 (L): CB 41.378 41.378 42.571 -1.193 RESID 124 (L): H 8.346 8.346 8.313 0.033 RESID 125 (I): N 124.337 124.337 125.789 -1.452 RESID 125 (I): HA 4.180 4.180 4.216 -0.036 RESID 125 (I): C 174.303 174.303 174.840 -0.537 RESID 125 (I): CA 61.100 61.100 61.270 -0.170 RESID 125 (I): CB 39.943 39.943 40.283 -0.340 RESID 125 (I): H 8.974 8.974 8.819 0.155 RESID 126 (D): N 127.113 127.113 128.075 -0.962 RESID 126 (D): HA 5.115 5.115 5.552 -0.437 RESID 126 (D): C 176.766 176.766 176.622 0.144 RESID 126 (D): CA 51.847 51.847 51.517 0.330 RESID 126 (D): CB 41.100 41.100 39.787 1.313 RESID 126 (D): H 9.397 9.397 8.832 0.565 RESID 127 (A): N 131.178 131.178 127.895 3.283 RESID 127 (A): HA 4.316 4.316 4.391 -0.075 RESID 127 (A): C 178.530 178.530 178.628 -0.098 RESID 127 (A): CA 53.847 53.847 53.990 -0.143 RESID 127 (A): CB 18.792 18.792 18.959 -0.167 RESID 127 (A): H 9.696 9.696 8.844 0.852 RESID 128 (S): N 112.064 112.064 112.859 -0.795 RESID 128 (S): HA 4.224 4.224 4.272 -0.048 RESID 128 (S): C 175.000 175.000 175.565 -0.565 RESID 128 (S): CA 61.246 61.246 60.784 0.462 RESID 128 (S): CB 63.310 63.310 63.405 -0.095 RESID 128 (S): H 8.373 8.373 8.512 -0.139 RESID 129 (E): N 119.468 119.468 117.997 1.471 RESID 129 (E): HA 4.400 4.400 4.511 -0.111 RESID 129 (E): C 175.947 175.947 175.981 -0.034 RESID 129 (E): CA 56.415 56.415 56.587 -0.173 RESID 129 (E): CB 31.730 31.730 32.603 -0.873 RESID 129 (E): H 7.267 7.267 7.869 -0.602 RESID 130 (N): N 115.968 115.968 118.878 -2.910 RESID 130 (N): HA 5.166 5.166 5.146 0.020 RESID 130 (N): C 172.000 172.000 174.002 -2.002 RESID 130 (N): CA 50.223 50.223 50.588 -0.365 RESID 130 (N): CB 39.666 39.666 39.970 -0.304 RESID 130 (N): H 8.072 8.072 8.332 -0.260 RESID 131 (P): HA 4.550 4.550 4.510 0.040 RESID 131 (P): C 176.400 176.400 176.125 0.275 RESID 131 (P): CA 63.500 63.500 63.818 -0.318 RESID 131 (P): CB 32.300 32.300 31.648 0.652 RESID 132 (E): N 119.000 119.000 119.254 -0.254 RESID 132 (E): HA 5.020 5.020 4.809 0.211 RESID 132 (E): C 174.200 174.200 175.203 -1.003 RESID 132 (E): CA 53.000 53.000 53.258 -0.258 RESID 132 (E): CB 29.700 29.700 29.387 0.312 RESID 132 (E): H 7.690 7.690 8.061 -0.371 RESID 133 (P): HA 4.000 4.000 4.238 -0.238 RESID 133 (P): C 177.391 177.391 178.178 -0.787 RESID 133 (P): CA 65.469 65.469 65.102 0.367 RESID 133 (P): CB 32.145 32.145 31.962 0.183 RESID 134 (E): N 122.846 122.846 117.950 4.896 RESID 134 (E): HA 5.220 5.220 4.306 0.913 RESID 134 (E): C 178.385 178.385 178.738 -0.353 RESID 134 (E): CA 57.592 57.592 59.098 -1.506 RESID 134 (E): CB 26.590 26.590 28.575 -1.984 RESID 134 (E): H 10.707 10.707 8.804 1.903 RESID 135 (T): N 113.016 113.016 111.461 1.555 RESID 135 (T): HA 4.182 4.182 4.186 -0.004 RESID 135 (T): C 176.460 176.460 175.648 0.812 RESID 135 (T): CA 64.752 64.752 64.959 -0.207 RESID 135 (T): CB 69.248 69.248 68.876 0.372 RESID 135 (T): H 8.168 8.168 8.129 0.039 RESID 136 (E): N 118.978 118.978 121.294 -2.316 RESID 136 (E): HA 4.564 4.564 4.498 0.066 RESID 136 (E): C 178.370 178.370 178.500 -0.130 RESID 136 (E): CA 56.913 56.913 57.895 -0.982 RESID 136 (E): CB 32.100 32.100 30.564 1.536 RESID 136 (E): H 7.680 7.680 7.653 0.027 RESID 137 (S): N 116.501 116.501 115.918 0.583 RESID 137 (S): HA 4.033 4.033 4.257 -0.224 RESID 137 (S): C 175.670 175.670 176.680 -1.010 RESID 137 (S): CA 62.330 62.330 61.808 0.522 RESID 137 (S): CB 61.380 61.380 63.150 -1.770 RESID 137 (S): H 8.824 8.824 8.448 0.376 RESID 138 (N): N 123.517 123.517 121.284 2.233 RESID 138 (N): HA 4.591 4.591 4.762 -0.171 RESID 138 (N): C 175.700 175.700 175.422 0.278 RESID 138 (N): CA 57.486 57.486 56.853 0.633 RESID 138 (N): CB 34.253 34.253 36.003 -1.750 RESID 138 (N): H 8.564 8.564 8.389 0.175 RESID 139 (P): HA 4.455 4.455 4.426 0.029 RESID 139 (P): C 180.033 180.033 178.523 1.510 RESID 139 (P): CA 65.610 65.610 65.442 0.168 RESID 139 (P): CB 30.536 30.536 31.369 -0.834 RESID 140 (W): N 119.700 119.700 121.859 -2.159 RESID 140 (W): HA 4.333 4.333 4.475 -0.142 RESID 140 (W): C 179.195 179.195 178.112 1.083 RESID 140 (W): CA 62.180 62.180 61.903 0.277 RESID 140 (W): CB 30.751 30.751 29.471 1.280 RESID 140 (W): H 7.057 7.057 7.510 -0.453 RESID 141 (V): N 122.879 122.879 119.072 3.807 RESID 141 (V): HA 3.736 3.736 3.770 -0.034 RESID 141 (V): C 177.416 177.416 178.602 -1.186 RESID 141 (V): CA 66.716 66.716 66.801 -0.085 RESID 141 (V): CB 31.432 31.432 31.386 0.046 RESID 141 (V): H 9.629 9.629 8.843 0.786 RESID 142 (E): N 119.965 119.965 120.233 -0.268 RESID 142 (E): HA 3.732 3.732 3.900 -0.168 RESID 142 (E): C 178.800 178.800 178.209 0.591 RESID 142 (E): CA 59.332 59.332 59.898 -0.566 RESID 142 (E): CB 29.560 29.560 29.811 -0.251 RESID 142 (E): H 8.551 8.551 8.230 0.321 RESID 143 (H): N 115.364 115.364 119.050 -3.686 RESID 143 (H): HA 4.290 4.290 4.212 0.078 RESID 143 (H): C 177.840 177.840 176.947 0.893 RESID 143 (H): CA 59.363 59.363 59.398 -0.035 RESID 143 (H): CB 29.362 29.362 30.254 -0.892 RESID 143 (H): H 7.380 7.380 7.979 -0.599 RESID 144 (W): N 126.680 126.680 121.710 4.970 RESID 144 (W): HA 3.334 3.334 3.835 -0.501 RESID 144 (W): C 178.200 178.200 178.348 -0.148 RESID 144 (W): CA 62.960 62.960 60.764 2.196 RESID 144 (W): CB 28.525 28.525 28.219 0.306 RESID 144 (W): H 9.215 9.215 8.693 0.522 RESID 145 (G): N 100.130 100.130 105.205 -5.075 RESID 145 (G): C 177.391 177.391 175.400 1.991 RESID 145 (G): CA 46.760 46.760 47.294 -0.534 RESID 145 (G): H 8.834 8.834 8.471 0.363 RESID 146 (T): N 110.831 110.831 113.976 -3.145 RESID 146 (T): HA 4.319 4.319 4.016 0.303 RESID 146 (T): C 175.574 175.574 175.617 -0.043 RESID 146 (T): CA 63.260 63.260 63.990 -0.730 RESID 146 (T): CB 69.660 69.660 68.394 1.266 RESID 146 (T): H 7.594 7.594 7.407 0.187 RESID 147 (L): N 120.678 120.678 119.518 1.160 RESID 147 (L): HA 4.058 4.058 4.055 0.003 RESID 147 (L): C 177.176 177.176 176.318 0.858 RESID 147 (L): CA 54.314 54.314 55.435 -1.121 RESID 147 (L): CB 41.228 41.228 41.298 -0.070 RESID 147 (L): H 7.458 7.458 7.432 0.026 RESID 148 (L): N 117.062 117.062 117.883 -0.821 RESID 148 (L): HA 3.718 3.718 3.861 -0.143 RESID 148 (L): C 175.570 175.570 176.711 -1.141 RESID 148 (L): CA 53.951 53.951 53.803 0.148 RESID 148 (L): CB 39.600 39.600 41.143 -1.543 RESID 148 (L): H 6.482 6.482 6.770 -0.288 N HA C CA CB H RESID 3 (E): 1.433 0.097 -0.507 0.415 -0.917 0.149 RESID 4 (I): -4.280 0.268 0.453 -0.374 3.309 -0.040 RESID 5 (G): 4.452 ----- -1.653 0.272 ----- 0.394 RESID 6 (I): 0.513 0.184 -0.557 -0.652 -1.361 -0.108 RESID 7 (F): -0.134 -0.738 -0.476 1.946 0.972 -0.621 RESID 8 (V): 3.126 -0.081 -0.086 1.286 0.120 0.639 RESID 9 (G): -0.916 ----- 1.165 0.835 ----- 0.315 RESID 12 (Y): ----- 0.084 2.283 -0.535 -3.187 ----- RESID 13 (G): -3.667 ----- 3.269 1.477 ----- 0.963 RESID 17 (L): ----- 0.270 1.300 0.384 -0.356 ----- RESID 18 (V): -0.267 -0.328 0.411 0.407 0.464 -0.383 RESID 19 (A): 0.087 -0.164 -1.297 -0.017 2.062 0.206 RESID 20 (E): 0.505 0.028 1.576 0.366 0.062 0.741 RESID 21 (E): 1.511 -0.053 0.520 0.040 0.247 0.419 RESID 22 (A): -1.499 -0.008 -0.551 -0.931 -0.494 -0.344 RESID 23 (E): -0.153 -0.578 -0.240 0.577 -0.695 -0.047 RESID 24 (A): 0.374 -0.076 1.251 0.366 -0.635 -0.196 RESID 25 (I): 0.802 -0.075 0.498 -0.863 0.795 -0.720 RESID 26 (L): -1.443 0.040 0.188 -0.430 -0.009 -0.232 RESID 27 (T): 1.734 0.246 2.653 -0.695 -0.098 0.430 RESID 28 (A): 3.649 0.054 -0.228 0.729 -0.586 -0.075 RESID 29 (Q): -0.861 -0.055 -0.372 -0.125 -0.297 -0.961 RESID 30 (G): -0.938 ----- 1.690 -0.067 ----- 0.176 RESID 31 (H): 1.769 -0.130 -0.266 1.782 0.021 -0.631 RESID 32 (K): -0.709 0.205 -0.875 -0.059 2.439 -0.132 RESID 33 (A): 3.222 0.463 -1.480 -1.150 1.645 0.831 RESID 34 (T): -0.784 -0.354 -2.183 0.231 -0.912 -1.013 RESID 35 (V): 2.223 -0.174 -0.487 -0.202 0.102 -0.207 RESID 36 (F): 0.701 -0.092 -0.113 0.954 0.037 0.002 RESID 37 (E): -0.621 0.006 -0.234 -0.566 0.672 -0.156 RESID 38 (D): -0.299 0.356 -0.609 0.137 0.770 1.021 RESID 39 (P): ----- 0.231 0.087 -0.656 1.774 ----- RESID 40 (E): -3.172 0.205 0.438 -1.013 2.098 0.508 RESID 41 (L): -1.036 -0.265 0.590 0.493 -0.242 0.314 RESID 42 (S): -3.108 -0.224 1.255 0.765 -0.686 -0.058 RESID 43 (D): -1.123 -0.287 -0.233 1.354 1.579 -0.154 RESID 44 (W): -2.682 -0.163 -0.462 0.298 -0.102 -0.097 RESID 45 (L): -6.550 0.119 0.483 -0.628 -0.128 -0.862 RESID 46 (P): ----- 0.257 -0.752 -0.063 0.462 ----- RESID 47 (Y): -1.498 -0.528 -2.254 1.789 0.224 0.017 RESID 48 (Q): -4.063 -0.068 -1.545 -0.175 2.110 -0.190 RESID 49 (D): 0.109 -0.063 0.718 -2.203 -0.926 -0.550 RESID 50 (K): 3.933 0.030 -2.142 -0.338 -2.013 0.226 RESID 51 (Y): 2.779 0.200 -0.247 0.708 1.452 -0.112 RESID 52 (V): -2.323 0.611 -0.315 -2.284 1.083 0.200 RESID 53 (L): 0.594 -0.241 0.697 -1.229 -1.351 -0.086 RESID 54 (V): -0.149 -0.287 -0.426 0.525 -0.928 -0.381 RESID 55 (V): -1.938 0.189 0.228 -0.765 -0.477 -0.169 RESID 56 (T): -1.093 0.508 -1.984 -0.620 0.464 -0.229 RESID 57 (S): ----- 0.550 ----- -1.243 0.423 -0.984 RESID 58 (T): ----- ----- ----- ----- ----- 0.006 RESID 59 (T): ----- 0.813 ----- -5.013 4.244 1.215 RESID 60 (G): ----- ----- ----- -0.153 ----- ----- RESID 61 (Q): ----- 0.256 -0.591 -1.407 -0.022 ----- RESID 62 (G): 2.196 ----- 0.194 0.978 ----- 0.225 RESID 63 (D): 0.243 0.433 ----- -1.702 1.507 -1.034 RESID 64 (L): ----- -0.097 ----- 0.330 -0.611 0.303 RESID 65 (P): ----- -0.281 ----- 0.258 -0.345 ----- RESID 66 (D): 0.463 -0.164 ----- 1.340 -0.071 -0.031 RESID 67 (S): ----- -0.034 -0.173 -0.189 -0.240 ----- RESID 68 (I): -0.749 0.672 -1.904 -0.894 3.897 0.241 RESID 69 (V): 2.479 0.024 -0.418 -0.943 0.926 -1.037 RESID 70 (P): ----- -0.043 1.800 0.412 -0.628 ----- RESID 71 (L): -0.976 -0.167 -1.841 0.292 -0.251 0.549 RESID 72 (F): -0.096 -0.167 -1.140 0.104 0.879 -0.851 RESID 73 (Q): -0.868 -0.253 -0.844 -0.704 0.008 0.317 RESID 74 (G): -0.937 ----- -0.564 0.556 ----- -0.077 RESID 75 (I): 0.723 -0.310 1.597 0.437 0.535 0.069 RESID 76 (K): 0.982 -0.477 -0.292 0.465 0.413 0.119 RESID 77 (D): -2.470 -0.126 1.070 0.545 -0.620 0.319 RESID 78 (S): -3.167 0.342 -0.386 0.260 0.648 0.356 RESID 79 (L): -0.160 0.418 -2.560 -2.383 -3.139 -0.397 RESID 80 (G): 1.857 ----- -0.002 -0.272 ----- -0.650 RESID 81 (F): 1.979 0.305 1.925 0.011 -0.725 0.559 RESID 82 (Q): 3.206 0.269 -0.637 2.170 1.815 2.098 RESID 83 (P): ----- 0.000 1.498 -0.410 -0.865 ----- RESID 84 (N): 2.833 -0.127 -0.532 0.031 -1.224 0.334 RESID 85 (L): 1.167 -0.402 0.211 1.107 -1.032 -0.421 RESID 86 (R): 4.688 0.731 0.989 0.079 -1.341 -0.527 RESID 87 (Y): -2.174 1.178 -0.261 -1.216 3.251 0.628 RESID 88 (G): 1.257 ----- 1.342 1.209 ----- 0.223 RESID 89 (V): -0.560 0.323 -1.026 -0.586 0.728 -0.705 RESID 90 (I): -1.288 -0.098 -0.577 0.504 -0.309 -0.083 RESID 91 (A): -0.693 -0.084 -1.358 -0.314 0.280 0.229 RESID 92 (L): ----- -0.231 0.562 1.524 -2.135 ----- RESID 93 (G): 3.108 ----- -0.015 0.104 ----- 0.004 RESID 94 (D): 0.297 0.419 0.065 -0.004 2.906 -0.422 RESID 95 (S): 3.598 -0.220 -0.018 0.760 -0.920 0.273 RESID 96 (S): 3.599 0.084 -0.540 0.095 -0.450 1.472 RESID 97 (Y): 2.473 0.281 0.769 -1.135 -0.295 -0.058 RESID 98 (V): 0.449 -0.011 -0.679 -0.116 -0.576 -0.394 RESID 99 (N): 2.792 0.147 -1.962 -1.484 -0.182 -0.337 RESID 100 (F): -1.290 0.368 -1.370 -3.114 1.022 -0.768 RESID 101 (C): ----- -0.656 ----- 5.179 -0.675 1.252 RESID 102 (N): ----- -0.189 ----- 0.483 0.015 0.110 RESID 103 (G): ----- ----- -0.337 0.527 ----- ----- RESID 104 (G): -3.853 ----- -1.689 0.753 ----- -0.657 RESID 105 (K): -1.539 -0.010 0.740 0.326 -0.407 0.236 RESID 106 (Q): 0.120 0.067 0.783 -0.420 0.130 0.212 RESID 107 (F): 3.978 -0.072 0.785 -0.045 0.332 -0.255 RESID 108 (D): -3.378 -0.222 -1.292 0.595 2.878 -0.249 RESID 109 (A): -4.220 -0.070 0.555 0.235 -0.235 0.354 RESID 110 (L): 0.039 0.013 -1.237 0.127 0.746 0.325 RESID 111 (L): -0.379 -0.082 0.417 0.111 -2.513 0.150 RESID 112 (Q): 1.953 0.021 3.010 1.230 0.965 0.752 RESID 113 (E): 4.753 0.055 0.664 0.835 -0.198 0.345 RESID 114 (Q): -1.989 0.300 -2.571 -0.981 -4.514 0.075 RESID 115 (S): -1.122 -0.228 -0.842 2.340 -2.754 -0.067 RESID 116 (A): -4.326 0.478 0.361 -0.743 0.972 -0.033 RESID 117 (Q): -1.791 0.078 -2.096 -0.827 0.034 -0.104 RESID 118 (R): 7.626 -1.888 1.108 1.374 -2.793 0.093 RESID 119 (V): 9.559 -0.244 0.603 1.328 -1.659 0.633 RESID 120 (G): -0.029 ----- -0.552 -1.748 ----- 0.200 RESID 121 (E): -1.208 0.032 1.022 0.076 -0.445 0.053 RESID 122 (M): 1.562 -0.508 0.198 1.782 1.124 0.234 RESID 123 (L): 6.343 -0.125 -1.181 0.531 -1.956 0.074 RESID 124 (L): 0.628 0.338 0.166 0.325 -1.193 0.033 RESID 125 (I): -1.452 -0.036 -0.537 -0.170 -0.340 0.155 RESID 126 (D): -0.962 -0.437 0.144 0.330 1.313 0.565 RESID 127 (A): 3.283 -0.075 -0.098 -0.143 -0.167 0.852 RESID 128 (S): -0.795 -0.048 -0.565 0.462 -0.095 -0.139 RESID 129 (E): 1.471 -0.111 -0.034 -0.173 -0.873 -0.602 RESID 130 (N): -2.910 0.020 -2.002 -0.365 -0.304 -0.260 RESID 131 (P): ----- 0.040 0.275 -0.318 0.652 ----- RESID 132 (E): -0.254 0.211 -1.003 -0.258 0.312 -0.371 RESID 133 (P): ----- -0.238 -0.787 0.367 0.183 ----- RESID 134 (E): 4.896 0.913 -0.353 -1.506 -1.984 1.903 RESID 135 (T): 1.555 -0.004 0.812 -0.207 0.372 0.039 RESID 136 (E): -2.316 0.066 -0.130 -0.982 1.536 0.027 RESID 137 (S): 0.583 -0.224 -1.010 0.522 -1.770 0.376 RESID 138 (N): 2.233 -0.171 0.278 0.633 -1.750 0.175 RESID 139 (P): ----- 0.029 1.510 0.168 -0.834 ----- RESID 140 (W): -2.159 -0.142 1.083 0.277 1.280 -0.453 RESID 141 (V): 3.807 -0.034 -1.186 -0.085 0.046 0.786 RESID 142 (E): -0.268 -0.168 0.591 -0.566 -0.251 0.321 RESID 143 (H): -3.686 0.078 0.893 -0.035 -0.892 -0.599 RESID 144 (W): 4.970 -0.501 -0.148 2.196 0.306 0.522 RESID 145 (G): -5.075 ----- 1.991 -0.534 ----- 0.363 RESID 146 (T): -3.145 0.303 -0.043 -0.730 1.266 0.187 RESID 147 (L): 1.160 0.003 0.858 -1.121 -0.070 0.026 RESID 148 (L): -0.821 -0.143 -1.141 0.148 -1.543 -0.288 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 120 Average Difference: -0.217 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 154 Average Difference: -0.015 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 132 Average Difference: 0.091 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 141 Average Difference: -0.021 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 127 Average Difference: 0.013 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 126 Average Difference: -0.055 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.720 -0.491 RESID 2 (A): C 173.315 173.315 174.655 -1.340 RESID 2 (A): CA 51.580 51.580 51.799 -0.219 RESID 2 (A): CB 20.223 20.223 22.650 -2.427 RESID 3 (E): N 121.874 121.874 119.567 2.307 RESID 3 (E): HA 5.274 5.274 5.430 -0.156 RESID 3 (E): C 174.545 174.545 175.170 -0.625 RESID 3 (E): CA 55.850 55.850 55.307 0.543 RESID 3 (E): CB 31.720 31.720 32.510 -0.789 RESID 3 (E): H 8.696 8.696 8.448 0.248 RESID 4 (I): N 120.672 120.672 125.049 -4.377 RESID 4 (I): HA 5.109 5.109 4.643 0.466 RESID 4 (I): C 175.463 175.463 174.878 0.585 RESID 4 (I): CA 59.833 59.833 60.142 -0.309 RESID 4 (I): CB 43.670 43.670 40.191 3.479 RESID 4 (I): H 8.860 8.860 9.196 -0.336 RESID 5 (G): N 119.310 119.310 114.824 4.486 RESID 5 (G): C 171.260 171.260 172.969 -1.709 RESID 5 (G): CA 43.820 43.820 43.599 0.221 RESID 5 (G): H 8.469 8.469 8.033 0.436 RESID 6 (I): N 126.915 126.915 126.116 0.799 RESID 6 (I): HA 5.190 5.190 5.094 0.096 RESID 6 (I): C 173.901 173.901 174.486 -0.585 RESID 6 (I): CA 60.000 60.000 60.652 -0.652 RESID 6 (I): CB 38.000 38.000 39.911 -1.911 RESID 6 (I): H 9.056 9.056 9.278 -0.222 RESID 7 (F): N 127.354 127.354 127.719 -0.365 RESID 7 (F): HA 4.512 4.512 5.223 -0.711 RESID 7 (F): C 174.230 174.230 174.506 -0.276 RESID 7 (F): CA 58.410 58.410 56.497 1.913 RESID 7 (F): CB 41.728 41.728 40.825 0.902 RESID 7 (F): H 8.960 8.960 9.637 -0.677 RESID 8 (V): N 127.270 127.270 124.425 2.845 RESID 8 (V): HA 5.060 5.060 5.040 0.020 RESID 8 (V): C 175.450 175.450 176.658 -1.208 RESID 8 (V): CA 61.200 61.200 59.573 1.627 RESID 8 (V): CB 34.437 34.437 34.416 0.021 RESID 8 (V): H 8.581 8.581 8.221 0.360 RESID 9 (G): N 115.000 115.000 118.686 -3.686 RESID 9 (G): C 173.150 173.150 173.303 -0.153 RESID 9 (G): CA 45.000 45.000 45.390 -0.390 RESID 9 (G): H 9.393 9.393 8.904 0.489 RESID 12 (Y): HA 4.695 4.695 4.698 -0.003 RESID 12 (Y): C 176.560 176.560 175.277 1.283 RESID 12 (Y): CA 57.750 57.750 57.675 0.075 RESID 12 (Y): CB 38.000 38.000 41.288 -3.288 RESID 13 (G): N 109.870 109.870 108.878 0.992 RESID 13 (G): C 175.930 175.930 175.008 0.922 RESID 13 (G): CA 46.000 46.000 44.807 1.193 RESID 13 (G): H 8.500 8.500 8.544 -0.044 RESID 17 (L): HA 4.230 4.230 4.040 0.190 RESID 17 (L): C 179.210 179.210 178.594 0.616 RESID 17 (L): CA 58.400 58.400 57.783 0.617 RESID 17 (L): CB 41.300 41.300 41.650 -0.350 RESID 18 (V): N 117.231 117.231 117.716 -0.485 RESID 18 (V): HA 3.323 3.323 3.661 -0.338 RESID 18 (V): C 178.460 178.460 178.121 0.339 RESID 18 (V): CA 66.866 66.866 66.081 0.785 RESID 18 (V): CB 31.460 31.460 30.514 0.946 RESID 18 (V): H 7.645 7.645 8.202 -0.557 RESID 19 (A): N 121.820 121.820 122.024 -0.204 RESID 19 (A): HA 3.816 3.816 3.981 -0.165 RESID 19 (A): C 178.180 178.180 179.426 -1.246 RESID 19 (A): CA 55.576 55.576 55.615 -0.039 RESID 19 (A): CB 20.000 20.000 18.074 1.926 RESID 19 (A): H 8.010 8.010 7.777 0.233 RESID 20 (E): N 118.960 118.960 118.365 0.595 RESID 20 (E): HA 4.016 4.016 3.991 0.025 RESID 20 (E): C 180.950 180.950 179.431 1.519 RESID 20 (E): CA 59.666 59.666 59.322 0.344 RESID 20 (E): CB 29.300 29.300 29.281 0.019 RESID 20 (E): H 8.700 8.700 7.925 0.775 RESID 21 (E): N 121.371 121.371 119.787 1.584 RESID 21 (E): HA 4.044 4.044 4.119 -0.075 RESID 21 (E): C 179.419 179.419 178.872 0.547 RESID 21 (E): CA 59.310 59.310 59.220 0.090 RESID 21 (E): CB 29.561 29.561 29.359 0.202 RESID 21 (E): H 8.632 8.632 8.064 0.568 RESID 22 (A): N 121.329 121.329 122.942 -1.613 RESID 22 (A): HA 4.058 4.058 4.078 -0.020 RESID 22 (A): C 178.823 178.823 179.399 -0.576 RESID 22 (A): CA 54.677 54.677 55.589 -0.912 RESID 22 (A): CB 17.643 17.643 18.169 -0.526 RESID 22 (A): H 8.182 8.182 8.589 -0.407 RESID 23 (E): N 119.035 119.035 119.135 -0.100 RESID 23 (E): HA 3.404 3.404 3.992 -0.588 RESID 23 (E): C 178.375 178.375 178.600 -0.225 RESID 23 (E): CA 60.308 60.308 59.743 0.565 RESID 23 (E): CB 28.930 28.930 29.627 -0.697 RESID 23 (E): H 8.387 8.387 8.502 -0.115 RESID 24 (A): N 122.207 122.207 121.887 0.320 RESID 24 (A): HA 4.030 4.030 4.111 -0.081 RESID 24 (A): C 181.132 181.132 179.874 1.258 RESID 24 (A): CA 55.487 55.487 55.072 0.416 RESID 24 (A): CB 18.000 18.000 18.634 -0.634 RESID 24 (A): H 7.535 7.535 7.593 -0.058 RESID 25 (I): N 121.059 121.059 119.889 1.170 RESID 25 (I): HA 3.664 3.664 3.657 0.007 RESID 25 (I): C 178.419 178.419 177.868 0.551 RESID 25 (I): CA 65.108 65.108 66.256 -1.148 RESID 25 (I): CB 38.963 38.963 38.179 0.784 RESID 25 (I): H 7.800 7.800 8.552 -0.752 RESID 26 (L): N 119.307 119.307 120.491 -1.184 RESID 26 (L): HA 4.176 4.176 4.149 0.027 RESID 26 (L): C 179.863 179.863 179.733 0.130 RESID 26 (L): CA 57.946 57.946 58.307 -0.361 RESID 26 (L): CB 41.140 41.140 41.249 -0.109 RESID 26 (L): H 8.509 8.509 8.603 -0.094 RESID 27 (T): N 117.830 117.830 116.064 1.766 RESID 27 (T): HA 4.524 4.524 4.292 0.232 RESID 27 (T): C 179.027 179.027 176.445 2.582 RESID 27 (T): CA 66.000 66.000 66.699 -0.699 RESID 27 (T): CB 68.600 68.600 68.690 -0.090 RESID 27 (T): H 8.796 8.796 8.440 0.356 RESID 28 (A): N 126.313 126.313 122.972 3.341 RESID 28 (A): HA 4.205 4.205 4.149 0.056 RESID 28 (A): C 179.360 179.360 179.647 -0.287 RESID 28 (A): CA 55.000 55.000 54.375 0.625 RESID 28 (A): CB 17.650 17.650 18.237 -0.587 RESID 28 (A): H 7.832 7.832 7.987 -0.155 RESID 29 (Q): N 115.527 115.527 116.520 -0.993 RESID 29 (Q): HA 4.127 4.127 4.131 -0.004 RESID 29 (Q): C 176.547 176.547 176.905 -0.358 RESID 29 (Q): CA 56.563 56.563 56.972 -0.409 RESID 29 (Q): CB 29.410 29.410 29.695 -0.285 RESID 29 (Q): H 7.353 7.353 8.192 -0.839 RESID 30 (G): N 105.961 105.961 106.545 -0.584 RESID 30 (G): C 174.785 174.785 173.255 1.530 RESID 30 (G): CA 44.500 44.500 44.508 -0.007 RESID 30 (G): H 7.923 7.923 7.748 0.175 RESID 31 (H): N 119.471 119.471 117.767 1.704 RESID 31 (H): HA 4.835 4.835 4.924 -0.089 RESID 31 (H): C 174.665 174.665 173.760 0.905 RESID 31 (H): CA 55.842 55.842 54.485 1.357 RESID 31 (H): CB 32.000 32.000 31.869 0.132 RESID 31 (H): H 7.558 7.558 8.148 -0.590 RESID 32 (K): N 121.854 121.854 122.887 -1.033 RESID 32 (K): HA 4.723 4.723 4.420 0.303 RESID 32 (K): C 174.466 174.466 174.828 -0.362 RESID 32 (K): CA 54.865 54.865 54.823 0.042 RESID 32 (K): CB 32.960 32.960 31.609 1.351 RESID 32 (K): H 8.665 8.665 8.705 -0.040 RESID 33 (A): N 130.188 130.188 129.466 0.722 RESID 33 (A): HA 5.818 5.818 5.624 0.194 RESID 33 (A): C 175.567 175.567 176.669 -1.102 RESID 33 (A): CA 49.976 49.976 50.606 -0.630 RESID 33 (A): CB 22.297 22.297 21.678 0.619 RESID 33 (A): H 8.837 8.837 7.996 0.841 RESID 34 (T): N 117.164 117.164 117.761 -0.597 RESID 34 (T): HA 4.359 4.359 4.705 -0.346 RESID 34 (T): C 171.315 171.315 173.032 -1.717 RESID 34 (T): CA 61.840 61.840 61.515 0.325 RESID 34 (T): CB 71.800 71.800 72.616 -0.816 RESID 34 (T): H 7.826 7.826 8.804 -0.978 RESID 35 (V): N 126.650 126.650 124.891 1.759 RESID 35 (V): HA 4.183 4.183 4.319 -0.136 RESID 35 (V): C 174.675 174.675 175.290 -0.615 RESID 35 (V): CA 61.928 61.928 62.139 -0.211 RESID 35 (V): CB 32.650 32.650 32.257 0.393 RESID 35 (V): H 8.496 8.496 8.604 -0.108 RESID 36 (F): N 127.630 127.630 127.155 0.475 RESID 36 (F): HA 4.551 4.551 4.688 -0.137 RESID 36 (F): C 174.347 174.347 174.445 -0.098 RESID 36 (F): CA 57.482 57.482 56.492 0.990 RESID 36 (F): CB 40.165 40.165 40.720 -0.555 RESID 36 (F): H 9.164 9.164 9.207 -0.043 RESID 37 (E): N 123.516 123.516 123.793 -0.277 RESID 37 (E): HA 4.470 4.470 4.385 0.085 RESID 37 (E): C 175.954 175.954 176.187 -0.233 RESID 37 (E): CA 55.719 55.719 55.919 -0.200 RESID 37 (E): CB 31.460 31.460 30.826 0.634 RESID 37 (E): H 8.455 8.455 8.637 -0.182 RESID 38 (D): N 120.395 120.395 122.433 -2.038 RESID 38 (D): HA 4.833 4.833 4.375 0.458 RESID 38 (D): C 173.920 173.920 174.512 -0.592 RESID 38 (D): CA 54.477 54.477 54.172 0.305 RESID 38 (D): CB 40.604 40.604 40.637 -0.033 RESID 38 (D): H 9.602 9.602 8.240 1.362 RESID 39 (P): HA 4.680 4.680 4.593 0.087 RESID 39 (P): C 176.274 176.274 176.337 -0.063 RESID 39 (P): CA 62.984 62.984 63.118 -0.134 RESID 39 (P): CB 34.400 34.400 32.960 1.440 RESID 40 (E): N 119.026 119.026 120.325 -1.299 RESID 40 (E): HA 4.728 4.728 4.667 0.061 RESID 40 (E): C 177.827 177.827 178.389 -0.562 RESID 40 (E): CA 53.970 53.970 53.987 -0.017 RESID 40 (E): CB 33.400 33.400 31.439 1.961 RESID 40 (E): H 9.178 9.178 8.924 0.254 RESID 41 (L): N 123.708 123.708 123.919 -0.211 RESID 41 (L): HA 3.894 3.894 4.285 -0.391 RESID 41 (L): C 178.730 178.730 177.483 1.247 RESID 41 (L): CA 58.407 58.407 57.466 0.941 RESID 41 (L): CB 41.653 41.653 41.615 0.038 RESID 41 (L): H 9.160 9.160 8.642 0.518 RESID 42 (S): N 110.500 110.500 112.350 -1.850 RESID 42 (S): HA 4.010 4.010 4.258 -0.248 RESID 42 (S): C 176.300 176.300 175.388 0.912 RESID 42 (S): CA 61.600 61.600 60.648 0.952 RESID 42 (S): CB 62.140 62.140 62.763 -0.623 RESID 42 (S): H 8.415 8.415 8.400 0.015 RESID 43 (D): N 119.770 119.770 121.630 -1.860 RESID 43 (D): HA 4.457 4.457 4.608 -0.151 RESID 43 (D): C 176.150 176.150 176.215 -0.065 RESID 43 (D): CA 56.750 56.750 55.544 1.206 RESID 43 (D): CB 42.700 42.700 40.894 1.806 RESID 43 (D): H 7.690 7.690 8.038 -0.348 RESID 44 (W): N 118.500 118.500 121.132 -2.632 RESID 44 (W): HA 4.210 4.210 4.642 -0.432 RESID 44 (W): C 177.150 177.150 177.657 -0.507 RESID 44 (W): CA 59.387 59.387 58.457 0.930 RESID 44 (W): CB 30.310 30.310 30.589 -0.279 RESID 44 (W): H 7.464 7.464 7.366 0.098 RESID 45 (L): N 114.100 114.100 120.753 -6.653 RESID 45 (L): HA 4.175 4.175 4.048 0.127 RESID 45 (L): C 176.300 176.300 175.802 0.498 RESID 45 (L): CA 59.560 59.560 60.214 -0.654 RESID 45 (L): CB 39.220 39.220 39.344 -0.124 RESID 45 (L): H 7.550 7.550 8.261 -0.711 RESID 46 (P): HA 4.380 4.380 4.174 0.206 RESID 46 (P): C 176.799 176.799 177.022 -0.223 RESID 46 (P): CA 65.287 65.287 64.695 0.592 RESID 46 (P): CB 31.600 31.600 31.333 0.267 RESID 47 (Y): N 113.790 113.790 114.147 -0.357 RESID 47 (Y): HA 4.120 4.120 4.606 -0.486 RESID 47 (Y): C 175.730 175.730 176.917 -1.187 RESID 47 (Y): CA 59.200 59.200 57.289 1.911 RESID 47 (Y): CB 38.016 38.016 37.701 0.315 RESID 47 (Y): H 8.291 8.291 7.982 0.309 RESID 48 (Q): N 116.524 116.524 120.277 -3.753 RESID 48 (Q): HA 3.885 3.885 3.910 -0.025 RESID 48 (Q): C 174.381 174.381 175.815 -1.434 RESID 48 (Q): CA 59.826 59.826 59.832 -0.006 RESID 48 (Q): CB 31.000 31.000 28.861 2.139 RESID 48 (Q): H 7.300 7.300 7.555 -0.255 RESID 49 (D): N 114.657 114.657 112.003 2.654 RESID 49 (D): HA 4.687 4.687 4.686 0.001 RESID 49 (D): C 176.307 176.307 175.909 0.398 RESID 49 (D): CA 51.735 51.735 53.611 -1.876 RESID 49 (D): CB 40.200 40.200 40.763 -0.563 RESID 49 (D): H 7.854 7.854 8.326 -0.472 RESID 50 (K): N 123.514 123.514 119.363 4.151 RESID 50 (K): HA 4.590 4.590 4.622 -0.032 RESID 50 (K): C 172.964 172.964 174.886 -1.922 RESID 50 (K): CA 54.693 54.693 54.546 0.147 RESID 50 (K): CB 33.500 33.500 35.397 -1.897 RESID 50 (K): H 7.833 7.833 7.637 0.196 RESID 51 (Y): N 118.375 118.375 115.986 2.389 RESID 51 (Y): HA 6.055 6.055 5.731 0.324 RESID 51 (Y): C 175.875 175.875 176.226 -0.351 RESID 51 (Y): CA 56.421 56.421 55.397 1.024 RESID 51 (Y): CB 42.477 42.477 40.686 1.791 RESID 51 (Y): H 7.745 7.745 8.017 -0.272 RESID 52 (V): N 112.527 112.527 114.447 -1.920 RESID 52 (V): HA 5.500 5.500 4.957 0.543 RESID 52 (V): C 173.910 173.910 174.094 -0.184 RESID 52 (V): CA 58.696 58.696 60.473 -1.777 RESID 52 (V): CB 36.492 36.492 35.427 1.065 RESID 52 (V): H 8.673 8.673 8.394 0.279 RESID 53 (L): N 124.294 124.294 123.812 0.482 RESID 53 (L): HA 4.900 4.900 5.239 -0.339 RESID 53 (L): C 175.070 175.070 174.440 0.630 RESID 53 (L): CA 52.566 52.566 53.561 -0.995 RESID 53 (L): CB 45.230 45.230 46.264 -1.034 RESID 53 (L): H 9.137 9.137 9.253 -0.116 RESID 54 (V): N 127.850 127.850 127.594 0.256 RESID 54 (V): HA 4.510 4.510 4.666 -0.156 RESID 54 (V): C 174.030 174.030 174.510 -0.480 RESID 54 (V): CA 61.825 61.825 61.365 0.460 RESID 54 (V): CB 32.691 32.691 33.346 -0.655 RESID 54 (V): H 8.619 8.619 9.152 -0.533 RESID 55 (V): N 127.181 127.181 128.308 -1.127 RESID 55 (V): HA 5.085 5.085 4.830 0.255 RESID 55 (V): C 174.942 174.942 174.497 0.445 RESID 55 (V): CA 60.069 60.069 60.815 -0.746 RESID 55 (V): CB 33.222 33.222 33.109 0.113 RESID 55 (V): H 8.578 8.578 8.952 -0.374 RESID 56 (T): N 117.420 117.420 121.309 -3.889 RESID 56 (T): HA 5.590 5.590 4.642 0.948 RESID 56 (T): C 172.640 172.640 172.455 0.185 RESID 56 (T): CA 59.359 59.359 60.725 -1.366 RESID 56 (T): CB 70.715 70.715 70.582 0.133 RESID 56 (T): H 8.710 8.710 8.838 -0.128 RESID 57 (S): HA 5.250 5.250 4.877 0.373 RESID 57 (S): CA 57.730 57.730 56.531 1.199 RESID 57 (S): CB 64.500 64.500 64.103 0.397 RESID 57 (S): H 8.075 8.075 8.757 -0.682 RESID 58 (T): H 7.900 7.900 8.766 -0.866 RESID 59 (T): HA 4.900 4.900 3.881 1.019 RESID 59 (T): CA 61.200 61.200 65.466 -4.266 RESID 59 (T): CB 73.400 73.400 68.461 4.939 RESID 59 (T): H 9.230 9.230 8.232 0.998 RESID 60 (G): CA 46.500 46.500 45.701 0.799 RESID 61 (Q): HA 4.406 4.406 4.259 0.147 RESID 61 (Q): C 175.950 175.950 176.222 -0.272 RESID 61 (Q): CA 55.350 55.350 55.383 -0.034 RESID 61 (Q): CB 29.160 29.160 27.988 1.172 RESID 62 (G): N 108.420 108.420 107.798 0.622 RESID 62 (G): C 173.134 173.134 173.499 -0.365 RESID 62 (G): CA 45.784 45.784 45.193 0.591 RESID 62 (G): H 8.073 8.073 7.801 0.272 RESID 63 (D): N 118.400 118.400 119.143 -0.743 RESID 63 (D): HA 4.780 4.780 4.894 -0.114 RESID 63 (D): CA 53.296 53.296 52.169 1.127 RESID 63 (D): CB 42.740 42.740 43.895 -1.155 RESID 63 (D): H 7.248 7.248 8.271 -1.023 RESID 64 (L): HA 4.400 4.400 4.631 -0.231 RESID 64 (L): CA 53.150 53.150 51.505 1.645 RESID 64 (L): CB 41.687 41.687 43.511 -1.824 RESID 64 (L): H 8.445 8.445 8.043 0.402 RESID 65 (P): HA 4.293 4.293 4.512 -0.219 RESID 65 (P): CA 62.344 62.344 62.140 0.204 RESID 65 (P): CB 32.480 32.480 32.828 -0.348 RESID 66 (D): N 121.200 121.200 120.492 0.708 RESID 66 (D): HA 4.260 4.260 4.387 -0.127 RESID 66 (D): CA 57.630 57.630 56.374 1.256 RESID 66 (D): CB 40.800 40.800 40.961 -0.161 RESID 66 (D): H 8.605 8.605 8.734 -0.129 RESID 67 (S): HA 4.292 4.292 4.404 -0.112 RESID 67 (S): C 175.650 175.650 174.796 0.854 RESID 67 (S): CA 60.500 60.500 60.223 0.277 RESID 67 (S): CB 63.530 63.530 63.655 -0.125 RESID 68 (I): N 120.550 120.550 121.209 -0.659 RESID 68 (I): HA 5.110 5.110 4.454 0.656 RESID 68 (I): C 174.713 174.713 176.478 -1.765 RESID 68 (I): CA 60.400 60.400 60.862 -0.462 RESID 68 (I): CB 43.240 43.240 39.611 3.629 RESID 68 (I): H 7.870 7.870 7.621 0.249 RESID 69 (V): N 125.740 125.740 123.429 2.311 RESID 69 (V): HA 3.745 3.745 3.673 0.072 RESID 69 (V): C 174.500 174.500 174.978 -0.478 RESID 69 (V): CA 68.550 68.550 69.589 -1.039 RESID 69 (V): CB 30.130 30.130 29.492 0.638 RESID 69 (V): H 7.428 7.428 8.431 -1.003 RESID 70 (P): HA 4.292 4.292 4.293 -0.001 RESID 70 (P): C 180.820 180.820 178.750 2.070 RESID 70 (P): CA 66.470 66.470 66.083 0.387 RESID 70 (P): CB 30.657 30.657 31.167 -0.510 RESID 71 (L): N 119.467 119.467 120.702 -1.235 RESID 71 (L): HA 3.845 3.845 3.978 -0.133 RESID 71 (L): C 176.489 176.489 178.083 -1.594 RESID 71 (L): CA 58.207 58.207 58.062 0.145 RESID 71 (L): CB 41.486 41.486 41.654 -0.168 RESID 71 (L): H 7.918 7.918 7.722 0.196 RESID 72 (F): N 119.361 119.361 119.265 0.096 RESID 72 (F): HA 3.145 3.145 3.298 -0.153 RESID 72 (F): C 175.968 175.968 177.180 -1.212 RESID 72 (F): CA 61.821 61.821 61.695 0.126 RESID 72 (F): CB 39.547 39.547 38.678 0.869 RESID 72 (F): H 7.903 7.903 8.652 -0.749 RESID 73 (Q): N 116.100 116.100 116.909 -0.809 RESID 73 (Q): HA 3.527 3.527 3.674 -0.147 RESID 73 (Q): C 177.871 177.871 178.506 -0.635 RESID 73 (Q): CA 58.140 58.140 58.716 -0.576 RESID 73 (Q): CB 28.147 28.147 28.510 -0.363 RESID 73 (Q): H 9.042 9.042 8.797 0.245 RESID 74 (G): N 107.110 107.110 108.611 -1.501 RESID 74 (G): C 175.894 175.894 176.103 -0.209 RESID 74 (G): CA 47.280 47.280 46.804 0.476 RESID 74 (G): H 8.045 8.045 7.975 0.070 RESID 75 (I): N 123.629 123.629 122.844 0.785 RESID 75 (I): HA 3.050 3.050 3.381 -0.331 RESID 75 (I): C 178.622 178.622 177.083 1.539 RESID 75 (I): CA 65.257 65.257 64.812 0.445 RESID 75 (I): CB 37.968 37.968 37.444 0.524 RESID 75 (I): H 8.174 8.174 8.129 0.045 RESID 76 (K): N 119.363 119.363 118.314 1.049 RESID 76 (K): HA 3.305 3.305 3.797 -0.492 RESID 76 (K): C 177.909 177.909 178.249 -0.340 RESID 76 (K): CA 59.705 59.705 59.218 0.487 RESID 76 (K): CB 32.350 32.350 31.946 0.404 RESID 76 (K): H 7.600 7.600 7.465 0.135 RESID 77 (D): N 115.190 115.190 117.943 -2.753 RESID 77 (D): HA 4.482 4.482 4.639 -0.157 RESID 77 (D): C 178.825 178.825 178.100 0.725 RESID 77 (D): CA 56.280 56.280 55.880 0.400 RESID 77 (D): CB 41.190 41.190 41.916 -0.726 RESID 77 (D): H 8.482 8.482 8.248 0.234 RESID 78 (S): N 112.576 112.576 115.982 -3.406 RESID 78 (S): HA 4.728 4.728 4.410 0.318 RESID 78 (S): C 174.556 174.556 174.992 -0.436 RESID 78 (S): CA 60.045 60.045 60.464 -0.419 RESID 78 (S): CB 64.643 64.643 64.008 0.635 RESID 78 (S): H 8.273 8.273 7.925 0.348 RESID 79 (L): N 120.833 120.833 120.920 -0.087 RESID 79 (L): HA 4.815 4.815 4.455 0.360 RESID 79 (L): C 176.251 176.251 178.949 -2.698 RESID 79 (L): CA 53.960 53.960 56.336 -2.376 RESID 79 (L): CB 39.196 39.196 42.308 -3.112 RESID 79 (L): H 7.025 7.025 7.495 -0.470 RESID 80 (G): N 108.861 108.861 107.177 1.684 RESID 80 (G): C 173.623 173.623 173.606 0.017 RESID 80 (G): CA 46.229 46.229 46.577 -0.348 RESID 80 (G): H 7.499 7.499 8.220 -0.721 RESID 81 (F): N 121.441 121.441 119.547 1.894 RESID 81 (F): HA 5.060 5.060 4.781 0.279 RESID 81 (F): C 174.411 174.411 172.520 1.891 RESID 81 (F): CA 57.211 57.211 57.114 0.097 RESID 81 (F): CB 40.620 40.620 41.355 -0.735 RESID 81 (F): H 8.018 8.018 7.515 0.503 RESID 82 (Q): N 126.480 126.480 122.934 3.546 RESID 82 (Q): HA 4.890 4.890 4.582 0.308 RESID 82 (Q): C 172.700 172.700 173.264 -0.564 RESID 82 (Q): CA 54.177 54.177 52.031 2.146 RESID 82 (Q): CB 32.600 32.600 30.846 1.754 RESID 82 (Q): H 9.588 9.588 7.412 2.176 RESID 83 (P): HA 4.373 4.373 4.399 -0.026 RESID 83 (P): C 178.163 178.163 176.715 1.448 RESID 83 (P): CA 63.691 63.691 63.924 -0.233 RESID 83 (P): CB 31.865 31.865 32.802 -0.937 RESID 84 (N): N 116.900 116.900 115.654 1.246 RESID 84 (N): HA 4.769 4.769 4.848 -0.079 RESID 84 (N): C 173.332 173.332 173.747 -0.415 RESID 84 (N): CA 52.560 52.560 53.069 -0.509 RESID 84 (N): CB 39.260 39.260 40.628 -1.368 RESID 84 (N): H 8.578 8.578 8.366 0.212 RESID 85 (L): N 124.380 124.380 123.201 1.179 RESID 85 (L): HA 4.046 4.046 4.540 -0.494 RESID 85 (L): C 175.880 175.880 175.388 0.492 RESID 85 (L): CA 55.842 55.842 54.544 1.298 RESID 85 (L): CB 42.300 42.300 43.462 -1.163 RESID 85 (L): H 7.240 7.240 7.686 -0.446 RESID 86 (R): N 128.715 128.715 124.366 4.349 RESID 86 (R): HA 5.794 5.794 5.010 0.784 RESID 86 (R): C 175.554 175.554 174.691 0.863 RESID 86 (R): CA 54.442 54.442 54.245 0.197 RESID 86 (R): CB 32.873 32.873 34.433 -1.560 RESID 86 (R): H 7.732 7.732 8.303 -0.571 RESID 87 (Y): N 117.420 117.420 118.480 -1.060 RESID 87 (Y): HA 6.765 6.765 5.607 1.158 RESID 87 (Y): C 172.931 172.931 173.323 -0.392 RESID 87 (Y): CA 55.261 55.261 56.710 -1.449 RESID 87 (Y): CB 44.938 44.938 41.498 3.440 RESID 87 (Y): H 8.783 8.783 8.706 0.077 RESID 88 (G): N 107.765 107.765 106.087 1.678 RESID 88 (G): C 172.621 172.621 171.313 1.308 RESID 88 (G): CA 43.861 43.861 42.850 1.011 RESID 88 (G): H 8.905 8.905 8.620 0.285 RESID 89 (V): N 118.180 118.180 116.645 1.535 RESID 89 (V): HA 5.001 5.001 4.919 0.082 RESID 89 (V): C 172.939 172.939 174.010 -1.071 RESID 89 (V): CA 60.999 60.999 60.564 0.435 RESID 89 (V): CB 36.398 36.398 35.349 1.050 RESID 89 (V): H 7.499 7.499 8.130 -0.631 RESID 90 (I): N 125.000 125.000 124.370 0.630 RESID 90 (I): HA 4.127 4.127 4.047 0.080 RESID 90 (I): C 173.099 173.099 173.876 -0.777 RESID 90 (I): CA 60.488 60.488 60.041 0.447 RESID 90 (I): CB 40.398 40.398 39.706 0.692 RESID 90 (I): H 8.810 8.810 8.882 -0.072 RESID 91 (A): N 129.036 129.036 129.811 -0.775 RESID 91 (A): HA 5.326 5.326 5.421 -0.095 RESID 91 (A): C 174.000 174.000 175.789 -1.789 RESID 91 (A): CA 49.000 49.000 49.807 -0.807 RESID 91 (A): CB 22.100 22.100 20.911 1.189 RESID 91 (A): H 9.253 9.253 8.819 0.434 RESID 92 (L): HA 4.931 4.931 5.105 -0.174 RESID 92 (L): C 177.366 177.366 176.342 1.024 RESID 92 (L): CA 54.917 54.917 53.886 1.031 RESID 92 (L): CB 43.400 43.400 46.513 -3.113 RESID 93 (G): N 110.663 110.663 106.730 3.933 RESID 93 (G): C 172.029 172.029 171.951 0.078 RESID 93 (G): CA 45.730 45.730 45.552 0.178 RESID 93 (G): H 8.687 8.687 8.424 0.263 RESID 94 (D): N 119.304 119.304 120.634 -1.330 RESID 94 (D): HA 5.260 5.260 5.387 -0.127 RESID 94 (D): C 176.978 176.978 177.257 -0.279 RESID 94 (D): CA 53.607 53.607 52.127 1.480 RESID 94 (D): CB 43.000 43.000 41.648 1.352 RESID 94 (D): H 8.129 8.129 8.626 -0.497 RESID 95 (S): N 123.897 123.897 123.597 0.300 RESID 95 (S): HA 3.895 3.895 4.352 -0.457 RESID 95 (S): C 175.243 175.243 175.410 -0.167 RESID 95 (S): CA 60.183 60.183 59.633 0.550 RESID 95 (S): CB 61.700 61.700 62.840 -1.140 RESID 95 (S): H 8.878 8.878 9.493 -0.615 RESID 96 (S): N 119.248 119.248 116.592 2.656 RESID 96 (S): HA 4.209 4.209 4.190 0.019 RESID 96 (S): C 173.900 173.900 175.207 -1.307 RESID 96 (S): CA 60.197 60.197 59.840 0.357 RESID 96 (S): CB 63.000 63.000 63.280 -0.280 RESID 96 (S): H 9.124 9.124 8.136 0.988 RESID 97 (Y): N 120.889 120.889 119.773 1.116 RESID 97 (Y): HA 4.888 4.888 4.539 0.349 RESID 97 (Y): C 175.972 175.972 175.613 0.359 RESID 97 (Y): CA 55.750 55.750 57.896 -2.146 RESID 97 (Y): CB 39.820 39.820 39.588 0.232 RESID 97 (Y): H 7.664 7.664 7.784 -0.120 RESID 98 (V): N 116.952 116.952 117.947 -0.995 RESID 98 (V): HA 4.060 4.060 4.019 0.041 RESID 98 (V): C 175.969 175.969 175.971 -0.002 RESID 98 (V): CA 62.840 62.840 62.377 0.463 RESID 98 (V): CB 32.600 32.600 32.974 -0.374 RESID 98 (V): H 7.970 7.970 8.269 -0.299 RESID 99 (N): N 118.156 118.156 115.540 2.616 RESID 99 (N): HA 4.511 4.511 4.421 0.090 RESID 99 (N): C 174.329 174.329 175.668 -1.339 RESID 99 (N): CA 53.031 53.031 54.411 -1.380 RESID 99 (N): CB 37.238 37.238 36.961 0.277 RESID 99 (N): H 8.296 8.296 8.627 -0.331 RESID 100 (F): N 118.649 118.649 118.020 0.629 RESID 100 (F): HA 4.415 4.415 3.938 0.477 RESID 100 (F): C 174.400 174.400 175.352 -0.952 RESID 100 (F): CA 58.190 58.190 61.251 -3.061 RESID 100 (F): CB 39.679 39.679 37.712 1.966 RESID 100 (F): H 7.855 7.855 8.366 -0.511 RESID 101 (C): HA 3.585 3.585 4.240 -0.655 RESID 101 (C): CA 62.740 62.740 56.117 6.623 RESID 101 (C): CB 26.000 26.000 27.256 -1.256 RESID 101 (C): H 9.240 9.240 7.609 1.631 RESID 102 (N): HA 4.220 4.220 4.423 -0.203 RESID 102 (N): CA 57.200 57.200 56.769 0.431 RESID 102 (N): CB 38.600 38.600 38.217 0.383 RESID 102 (N): H 8.300 8.300 8.829 -0.529 RESID 103 (G): C 175.690 175.690 175.890 -0.200 RESID 103 (G): CA 47.350 47.350 47.014 0.336 RESID 104 (G): N 106.150 106.150 109.123 -2.973 RESID 104 (G): C 174.570 174.570 176.101 -1.531 RESID 104 (G): CA 47.350 47.350 46.046 1.304 RESID 104 (G): H 7.108 7.108 7.715 -0.607 RESID 105 (K): N 120.732 120.732 122.246 -1.514 RESID 105 (K): HA 3.937 3.937 3.994 -0.057 RESID 105 (K): C 179.706 179.706 178.928 0.778 RESID 105 (K): CA 60.308 60.308 59.815 0.493 RESID 105 (K): CB 31.797 31.797 32.179 -0.382 RESID 105 (K): H 7.708 7.708 7.461 0.247 RESID 106 (Q): N 119.087 119.087 117.579 1.508 RESID 106 (Q): HA 4.142 4.142 4.188 -0.046 RESID 106 (Q): C 179.418 179.418 178.406 1.012 RESID 106 (Q): CA 58.875 58.875 58.614 0.261 RESID 106 (Q): CB 28.759 28.759 28.367 0.392 RESID 106 (Q): H 8.738 8.738 8.534 0.204 RESID 107 (F): N 123.088 123.088 119.589 3.499 RESID 107 (F): HA 4.250 4.250 4.280 -0.030 RESID 107 (F): C 178.403 178.403 177.709 0.694 RESID 107 (F): CA 62.185 62.185 61.809 0.377 RESID 107 (F): CB 39.451 39.451 38.945 0.506 RESID 107 (F): H 7.922 7.922 7.851 0.071 RESID 108 (D): N 117.118 117.118 120.330 -3.212 RESID 108 (D): HA 4.374 4.374 4.583 -0.209 RESID 108 (D): C 176.973 176.973 178.063 -1.090 RESID 108 (D): CA 58.429 58.429 57.703 0.726 RESID 108 (D): CB 44.123 44.123 40.979 3.144 RESID 108 (D): H 8.305 8.305 8.158 0.147 RESID 109 (A): N 118.590 118.590 122.567 -3.977 RESID 109 (A): HA 4.050 4.050 4.088 -0.038 RESID 109 (A): C 180.430 180.430 179.710 0.720 RESID 109 (A): CA 55.196 55.196 55.063 0.133 RESID 109 (A): CB 18.107 18.107 18.356 -0.249 RESID 109 (A): H 8.332 8.332 8.075 0.257 RESID 110 (L): N 120.402 120.402 120.117 0.285 RESID 110 (L): HA 4.085 4.085 3.853 0.232 RESID 110 (L): C 177.801 177.801 179.066 -1.265 RESID 110 (L): CA 57.640 57.640 57.571 0.070 RESID 110 (L): CB 41.756 41.756 40.877 0.879 RESID 110 (L): H 7.868 7.868 7.715 0.153 RESID 111 (L): N 116.945 116.945 117.271 -0.326 RESID 111 (L): HA 3.718 3.718 3.836 -0.118 RESID 111 (L): C 179.838 179.838 179.435 0.403 RESID 111 (L): CA 57.965 57.965 57.855 0.111 RESID 111 (L): CB 38.860 38.860 41.417 -2.558 RESID 111 (L): H 7.704 7.704 7.386 0.318 RESID 112 (Q): N 118.484 118.484 117.209 1.275 RESID 112 (Q): HA 4.141 4.141 4.132 0.009 RESID 112 (Q): C 181.218 181.218 178.518 2.700 RESID 112 (Q): CA 58.966 58.966 57.950 1.016 RESID 112 (Q): CB 29.260 29.260 28.069 1.191 RESID 112 (Q): H 8.441 8.441 7.723 0.718 RESID 113 (E): N 122.905 122.905 118.568 4.337 RESID 113 (E): HA 4.181 4.181 4.115 0.066 RESID 113 (E): C 178.001 178.001 177.856 0.145 RESID 113 (E): CA 58.985 58.985 58.356 0.629 RESID 113 (E): CB 29.270 29.270 29.370 -0.100 RESID 113 (E): H 8.305 8.305 8.049 0.256 RESID 114 (Q): N 117.332 117.332 117.357 -0.025 RESID 114 (Q): HA 4.595 4.595 4.298 0.297 RESID 114 (Q): C 174.538 174.538 177.042 -2.504 RESID 114 (Q): CA 56.417 56.417 57.709 -1.292 RESID 114 (Q): CB 25.830 25.830 30.031 -4.201 RESID 114 (Q): H 7.520 7.520 7.538 -0.018 RESID 115 (S): N 109.100 109.100 109.342 -0.242 RESID 115 (S): HA 4.200 4.200 4.463 -0.263 RESID 115 (S): C 172.302 172.302 173.041 -0.739 RESID 115 (S): CA 60.400 60.400 58.530 1.870 RESID 115 (S): CB 61.325 61.325 64.978 -3.654 RESID 115 (S): H 7.950 7.950 8.096 -0.146 RESID 116 (A): N 121.059 121.059 124.939 -3.880 RESID 116 (A): HA 4.794 4.794 4.344 0.450 RESID 116 (A): C 176.774 176.774 176.381 0.393 RESID 116 (A): CA 51.690 51.690 52.173 -0.483 RESID 116 (A): CB 21.365 21.365 20.378 0.987 RESID 116 (A): H 7.813 7.813 7.897 -0.084 RESID 117 (Q): N 118.000 118.000 119.960 -1.960 RESID 117 (Q): HA 4.618 4.618 4.479 0.139 RESID 117 (Q): C 173.769 173.769 175.832 -2.063 RESID 117 (Q): CA 54.556 54.556 55.683 -1.127 RESID 117 (Q): CB 30.735 30.735 30.607 0.128 RESID 117 (Q): H 8.591 8.591 8.814 -0.223 RESID 118 (R): N 127.947 127.947 119.780 8.167 RESID 118 (R): HA 3.308 3.308 5.146 -1.838 RESID 118 (R): C 176.758 176.758 175.200 1.558 RESID 118 (R): CA 56.186 56.186 54.681 1.506 RESID 118 (R): CB 30.310 30.310 33.713 -3.403 RESID 118 (R): H 8.659 8.659 8.503 0.156 RESID 119 (V): N 131.939 131.939 121.973 9.966 RESID 119 (V): HA 4.113 4.113 4.363 -0.250 RESID 119 (V): C 176.775 176.775 176.099 0.676 RESID 119 (V): CA 62.174 62.174 60.567 1.607 RESID 119 (V): CB 32.394 32.394 33.349 -0.954 RESID 119 (V): H 9.520 9.520 8.755 0.765 RESID 120 (G): N 116.074 116.074 116.832 -0.758 RESID 120 (G): C 172.757 172.757 173.381 -0.624 RESID 120 (G): CA 43.898 43.898 45.319 -1.421 RESID 120 (G): H 8.755 8.755 8.511 0.244 RESID 121 (E): N 118.754 118.754 119.882 -1.128 RESID 121 (E): HA 4.666 4.666 4.798 -0.132 RESID 121 (E): C 177.419 177.419 176.653 0.766 RESID 121 (E): CA 54.491 54.491 54.679 -0.188 RESID 121 (E): CB 31.498 31.498 31.015 0.483 RESID 121 (E): H 8.594 8.594 8.563 0.031 RESID 122 (M): N 122.642 122.642 121.105 1.537 RESID 122 (M): HA 4.415 4.415 4.779 -0.364 RESID 122 (M): C 175.351 175.351 175.367 -0.016 RESID 122 (M): CA 57.024 57.024 54.453 2.571 RESID 122 (M): CB 34.210 34.210 33.288 0.922 RESID 122 (M): H 8.892 8.892 8.563 0.329 RESID 123 (L): N 129.535 129.535 122.692 6.843 RESID 123 (L): HA 4.350 4.350 4.363 -0.013 RESID 123 (L): C 173.124 173.124 174.225 -1.101 RESID 123 (L): CA 53.739 53.739 53.546 0.193 RESID 123 (L): CB 41.078 41.078 42.551 -1.473 RESID 123 (L): H 7.868 7.868 7.491 0.377 RESID 124 (L): N 127.120 127.120 126.034 1.086 RESID 124 (L): HA 5.055 5.055 4.740 0.315 RESID 124 (L): C 176.379 176.379 176.139 0.240 RESID 124 (L): CA 53.550 53.550 53.131 0.419 RESID 124 (L): CB 41.378 41.378 42.709 -1.331 RESID 124 (L): H 8.346 8.346 8.166 0.180 RESID 125 (I): N 124.337 124.337 124.733 -0.396 RESID 125 (I): HA 4.180 4.180 4.237 -0.057 RESID 125 (I): C 174.303 174.303 174.496 -0.193 RESID 125 (I): CA 61.100 61.100 60.973 0.127 RESID 125 (I): CB 39.943 39.943 40.733 -0.790 RESID 125 (I): H 8.974 8.974 8.679 0.295 RESID 126 (D): N 127.113 127.113 128.005 -0.892 RESID 126 (D): HA 5.115 5.115 5.580 -0.465 RESID 126 (D): C 176.766 176.766 176.576 0.190 RESID 126 (D): CA 51.847 51.847 52.085 -0.238 RESID 126 (D): CB 41.100 41.100 42.241 -1.141 RESID 126 (D): H 9.397 9.397 8.993 0.404 RESID 127 (A): N 131.178 131.178 131.088 0.090 RESID 127 (A): HA 4.316 4.316 4.447 -0.131 RESID 127 (A): C 178.530 178.530 178.857 -0.327 RESID 127 (A): CA 53.847 53.847 54.180 -0.333 RESID 127 (A): CB 18.792 18.792 19.035 -0.243 RESID 127 (A): H 9.696 9.696 9.170 0.526 RESID 128 (S): N 112.064 112.064 113.269 -1.205 RESID 128 (S): HA 4.224 4.224 4.288 -0.064 RESID 128 (S): C 175.000 175.000 175.611 -0.611 RESID 128 (S): CA 61.246 61.246 61.088 0.158 RESID 128 (S): CB 63.310 63.310 63.620 -0.310 RESID 128 (S): H 8.373 8.373 8.266 0.107 RESID 129 (E): N 119.468 119.468 118.726 0.742 RESID 129 (E): HA 4.400 4.400 4.448 -0.048 RESID 129 (E): C 175.947 175.947 176.045 -0.098 RESID 129 (E): CA 56.415 56.415 56.966 -0.551 RESID 129 (E): CB 31.730 31.730 31.764 -0.034 RESID 129 (E): H 7.267 7.267 7.580 -0.313 RESID 130 (N): N 115.968 115.968 118.358 -2.390 RESID 130 (N): HA 5.166 5.166 5.130 0.036 RESID 130 (N): C 172.000 172.000 174.016 -2.016 RESID 130 (N): CA 50.223 50.223 50.773 -0.550 RESID 130 (N): CB 39.666 39.666 39.825 -0.159 RESID 130 (N): H 8.072 8.072 8.261 -0.189 RESID 131 (P): HA 4.550 4.550 4.485 0.065 RESID 131 (P): C 176.400 176.400 176.169 0.231 RESID 131 (P): CA 63.500 63.500 63.898 -0.398 RESID 131 (P): CB 32.300 32.300 31.677 0.623 RESID 132 (E): N 119.000 119.000 119.110 -0.110 RESID 132 (E): HA 5.020 5.020 4.825 0.195 RESID 132 (E): C 174.200 174.200 175.317 -1.117 RESID 132 (E): CA 53.000 53.000 52.820 0.180 RESID 132 (E): CB 29.700 29.700 29.301 0.399 RESID 132 (E): H 7.690 7.690 8.139 -0.449 RESID 133 (P): HA 4.000 4.000 4.189 -0.189 RESID 133 (P): C 177.391 177.391 178.352 -0.961 RESID 133 (P): CA 65.469 65.469 65.195 0.274 RESID 133 (P): CB 32.145 32.145 31.859 0.286 RESID 134 (E): N 122.846 122.846 117.891 4.955 RESID 134 (E): HA 5.220 5.220 4.237 0.983 RESID 134 (E): C 178.385 178.385 178.546 -0.161 RESID 134 (E): CA 57.592 57.592 58.849 -1.257 RESID 134 (E): CB 26.590 26.590 28.234 -1.644 RESID 134 (E): H 10.707 10.707 8.714 1.993 RESID 135 (T): N 113.016 113.016 110.235 2.781 RESID 135 (T): HA 4.182 4.182 4.222 -0.040 RESID 135 (T): C 176.460 176.460 175.747 0.713 RESID 135 (T): CA 64.752 64.752 64.750 0.002 RESID 135 (T): CB 69.248 69.248 68.901 0.347 RESID 135 (T): H 8.168 8.168 8.150 0.018 RESID 136 (E): N 118.978 118.978 121.517 -2.539 RESID 136 (E): HA 4.564 4.564 4.516 0.048 RESID 136 (E): C 178.370 178.370 178.522 -0.152 RESID 136 (E): CA 56.913 56.913 57.883 -0.970 RESID 136 (E): CB 32.100 32.100 31.032 1.068 RESID 136 (E): H 7.680 7.680 7.619 0.061 RESID 137 (S): N 116.501 116.501 116.006 0.495 RESID 137 (S): HA 4.033 4.033 4.270 -0.237 RESID 137 (S): C 175.670 175.670 176.693 -1.023 RESID 137 (S): CA 62.330 62.330 61.971 0.360 RESID 137 (S): CB 61.380 61.380 63.161 -1.782 RESID 137 (S): H 8.824 8.824 8.564 0.260 RESID 138 (N): N 123.517 123.517 121.310 2.207 RESID 138 (N): HA 4.591 4.591 4.764 -0.173 RESID 138 (N): C 175.700 175.700 175.476 0.224 RESID 138 (N): CA 57.486 57.486 56.830 0.656 RESID 138 (N): CB 34.253 34.253 35.964 -1.710 RESID 138 (N): H 8.564 8.564 8.213 0.351 RESID 139 (P): HA 4.455 4.455 4.413 0.042 RESID 139 (P): C 180.033 180.033 178.758 1.275 RESID 139 (P): CA 65.610 65.610 65.454 0.157 RESID 139 (P): CB 30.536 30.536 31.522 -0.986 RESID 140 (W): N 119.700 119.700 122.049 -2.349 RESID 140 (W): HA 4.333 4.333 4.463 -0.130 RESID 140 (W): C 179.195 179.195 178.106 1.089 RESID 140 (W): CA 62.180 62.180 62.038 0.142 RESID 140 (W): CB 30.751 30.751 29.512 1.239 RESID 140 (W): H 7.057 7.057 7.619 -0.562 RESID 141 (V): N 122.879 122.879 119.385 3.494 RESID 141 (V): HA 3.736 3.736 3.637 0.099 RESID 141 (V): C 177.416 177.416 178.569 -1.153 RESID 141 (V): CA 66.716 66.716 67.115 -0.398 RESID 141 (V): CB 31.432 31.432 31.568 -0.136 RESID 141 (V): H 9.629 9.629 8.933 0.696 RESID 142 (E): N 119.965 119.965 119.824 0.141 RESID 142 (E): HA 3.732 3.732 4.086 -0.354 RESID 142 (E): C 178.800 178.800 178.589 0.211 RESID 142 (E): CA 59.332 59.332 59.056 0.276 RESID 142 (E): CB 29.560 29.560 29.454 0.106 RESID 142 (E): H 8.551 8.551 8.120 0.431 RESID 143 (H): N 115.364 115.364 118.564 -3.200 RESID 143 (H): HA 4.290 4.290 4.417 -0.127 RESID 143 (H): C 177.840 177.840 176.828 1.012 RESID 143 (H): CA 59.363 59.363 59.445 -0.082 RESID 143 (H): CB 29.362 29.362 30.082 -0.720 RESID 143 (H): H 7.380 7.380 7.717 -0.337 RESID 144 (W): N 126.680 126.680 122.341 4.339 RESID 144 (W): HA 3.334 3.334 3.968 -0.634 RESID 144 (W): C 178.200 178.200 178.344 -0.144 RESID 144 (W): CA 62.960 62.960 60.753 2.207 RESID 144 (W): CB 28.525 28.525 28.372 0.153 RESID 144 (W): H 9.215 9.215 8.585 0.630 RESID 145 (G): N 100.130 100.130 105.478 -5.348 RESID 145 (G): C 177.391 177.391 175.383 2.008 RESID 145 (G): CA 46.760 46.760 47.300 -0.540 RESID 145 (G): H 8.834 8.834 8.669 0.165 RESID 146 (T): N 110.831 110.831 114.253 -3.422 RESID 146 (T): HA 4.319 4.319 4.021 0.298 RESID 146 (T): C 175.574 175.574 175.631 -0.057 RESID 146 (T): CA 63.260 63.260 64.062 -0.802 RESID 146 (T): CB 69.660 69.660 68.385 1.275 RESID 146 (T): H 7.594 7.594 7.503 0.091 RESID 147 (L): N 120.678 120.678 119.562 1.116 RESID 147 (L): HA 4.058 4.058 4.102 -0.044 RESID 147 (L): C 177.176 177.176 176.300 0.876 RESID 147 (L): CA 54.314 54.314 55.520 -1.206 RESID 147 (L): CB 41.228 41.228 41.328 -0.100 RESID 147 (L): H 7.458 7.458 7.495 -0.037 RESID 148 (L): N 117.062 117.062 118.448 -1.386 RESID 148 (L): HA 3.718 3.718 3.963 -0.245 RESID 148 (L): C 175.570 175.570 176.579 -1.009 RESID 148 (L): CA 53.951 53.951 53.978 -0.027 RESID 148 (L): CB 39.600 39.600 41.200 -1.599 RESID 148 (L): H 6.482 6.482 6.945 -0.463 N HA C CA CB H RESID 3 (E): 2.307 -0.156 -0.625 0.543 -0.789 0.248 RESID 4 (I): -4.377 0.466 0.585 -0.309 3.479 -0.336 RESID 5 (G): 4.486 ----- -1.709 0.221 ----- 0.436 RESID 6 (I): 0.799 0.096 -0.585 -0.652 -1.911 -0.222 RESID 7 (F): -0.365 -0.711 -0.276 1.913 0.902 -0.677 RESID 8 (V): 2.845 0.020 -1.208 1.627 0.021 0.360 RESID 9 (G): -3.686 ----- -0.153 -0.390 ----- 0.489 RESID 12 (Y): ----- -0.003 1.283 0.075 -3.288 ----- RESID 13 (G): 0.992 ----- 0.922 1.193 ----- -0.044 RESID 17 (L): ----- 0.190 0.616 0.617 -0.350 ----- RESID 18 (V): -0.485 -0.338 0.339 0.785 0.946 -0.557 RESID 19 (A): -0.204 -0.165 -1.246 -0.039 1.926 0.233 RESID 20 (E): 0.595 0.025 1.519 0.344 0.019 0.775 RESID 21 (E): 1.584 -0.075 0.547 0.090 0.202 0.568 RESID 22 (A): -1.613 -0.020 -0.576 -0.912 -0.526 -0.407 RESID 23 (E): -0.100 -0.588 -0.225 0.565 -0.697 -0.115 RESID 24 (A): 0.320 -0.081 1.258 0.416 -0.634 -0.058 RESID 25 (I): 1.170 0.007 0.551 -1.148 0.784 -0.752 RESID 26 (L): -1.184 0.027 0.130 -0.361 -0.109 -0.094 RESID 27 (T): 1.766 0.232 2.582 -0.699 -0.090 0.356 RESID 28 (A): 3.341 0.056 -0.287 0.625 -0.587 -0.155 RESID 29 (Q): -0.993 -0.004 -0.358 -0.409 -0.285 -0.839 RESID 30 (G): -0.584 ----- 1.530 -0.007 ----- 0.175 RESID 31 (H): 1.704 -0.089 0.905 1.357 0.132 -0.590 RESID 32 (K): -1.033 0.303 -0.362 0.042 1.351 -0.040 RESID 33 (A): 0.722 0.194 -1.102 -0.630 0.619 0.841 RESID 34 (T): -0.597 -0.346 -1.717 0.325 -0.816 -0.978 RESID 35 (V): 1.759 -0.136 -0.615 -0.211 0.393 -0.108 RESID 36 (F): 0.475 -0.137 -0.098 0.990 -0.555 -0.043 RESID 37 (E): -0.277 0.085 -0.233 -0.200 0.634 -0.182 RESID 38 (D): -2.038 0.458 -0.592 0.305 -0.033 1.362 RESID 39 (P): ----- 0.087 -0.063 -0.134 1.440 ----- RESID 40 (E): -1.299 0.061 -0.562 -0.017 1.961 0.254 RESID 41 (L): -0.211 -0.391 1.247 0.941 0.038 0.518 RESID 42 (S): -1.850 -0.248 0.912 0.952 -0.623 0.015 RESID 43 (D): -1.860 -0.151 -0.065 1.206 1.806 -0.348 RESID 44 (W): -2.632 -0.432 -0.507 0.930 -0.279 0.098 RESID 45 (L): -6.653 0.127 0.498 -0.654 -0.124 -0.711 RESID 46 (P): ----- 0.206 -0.223 0.592 0.267 ----- RESID 47 (Y): -0.357 -0.486 -1.187 1.911 0.315 0.309 RESID 48 (Q): -3.753 -0.025 -1.434 -0.006 2.139 -0.255 RESID 49 (D): 2.654 0.001 0.398 -1.876 -0.563 -0.472 RESID 50 (K): 4.151 -0.032 -1.922 0.147 -1.897 0.196 RESID 51 (Y): 2.389 0.324 -0.351 1.024 1.791 -0.272 RESID 52 (V): -1.920 0.543 -0.184 -1.777 1.065 0.279 RESID 53 (L): 0.482 -0.339 0.630 -0.995 -1.034 -0.116 RESID 54 (V): 0.256 -0.156 -0.480 0.460 -0.655 -0.533 RESID 55 (V): -1.127 0.255 0.445 -0.746 0.113 -0.374 RESID 56 (T): -3.889 0.948 0.185 -1.366 0.133 -0.128 RESID 57 (S): ----- 0.373 ----- 1.199 0.397 -0.682 RESID 58 (T): ----- ----- ----- ----- ----- -0.866 RESID 59 (T): ----- 1.019 ----- -4.266 4.939 0.998 RESID 60 (G): ----- ----- ----- 0.799 ----- ----- RESID 61 (Q): ----- 0.147 -0.272 -0.034 1.172 ----- RESID 62 (G): 0.622 ----- -0.365 0.591 ----- 0.272 RESID 63 (D): -0.743 -0.114 ----- 1.127 -1.155 -1.023 RESID 64 (L): ----- -0.231 ----- 1.645 -1.824 0.402 RESID 65 (P): ----- -0.219 ----- 0.204 -0.348 ----- RESID 66 (D): 0.708 -0.127 ----- 1.256 -0.161 -0.129 RESID 67 (S): ----- -0.112 0.854 0.277 -0.125 ----- RESID 68 (I): -0.659 0.656 -1.765 -0.462 3.629 0.249 RESID 69 (V): 2.311 0.072 -0.478 -1.039 0.638 -1.003 RESID 70 (P): ----- -0.001 2.070 0.387 -0.510 ----- RESID 71 (L): -1.235 -0.133 -1.594 0.145 -0.168 0.196 RESID 72 (F): 0.096 -0.153 -1.212 0.126 0.869 -0.749 RESID 73 (Q): -0.809 -0.147 -0.635 -0.576 -0.363 0.245 RESID 74 (G): -1.501 ----- -0.209 0.476 ----- 0.070 RESID 75 (I): 0.785 -0.331 1.539 0.445 0.524 0.045 RESID 76 (K): 1.049 -0.492 -0.340 0.487 0.404 0.135 RESID 77 (D): -2.753 -0.157 0.725 0.400 -0.726 0.234 RESID 78 (S): -3.406 0.318 -0.436 -0.419 0.635 0.348 RESID 79 (L): -0.087 0.360 -2.698 -2.376 -3.112 -0.470 RESID 80 (G): 1.684 ----- 0.017 -0.348 ----- -0.721 RESID 81 (F): 1.894 0.279 1.891 0.097 -0.735 0.503 RESID 82 (Q): 3.546 0.308 -0.564 2.146 1.754 2.176 RESID 83 (P): ----- -0.026 1.448 -0.233 -0.937 ----- RESID 84 (N): 1.246 -0.079 -0.415 -0.509 -1.368 0.212 RESID 85 (L): 1.179 -0.494 0.492 1.298 -1.163 -0.446 RESID 86 (R): 4.349 0.784 0.863 0.197 -1.560 -0.571 RESID 87 (Y): -1.060 1.158 -0.392 -1.449 3.440 0.077 RESID 88 (G): 1.678 ----- 1.308 1.011 ----- 0.285 RESID 89 (V): 1.535 0.082 -1.071 0.435 1.050 -0.631 RESID 90 (I): 0.630 0.080 -0.777 0.447 0.692 -0.072 RESID 91 (A): -0.775 -0.095 -1.789 -0.807 1.189 0.434 RESID 92 (L): ----- -0.174 1.024 1.031 -3.113 ----- RESID 93 (G): 3.933 ----- 0.078 0.178 ----- 0.263 RESID 94 (D): -1.330 -0.127 -0.279 1.480 1.352 -0.497 RESID 95 (S): 0.300 -0.457 -0.167 0.550 -1.140 -0.615 RESID 96 (S): 2.656 0.019 -1.307 0.357 -0.280 0.988 RESID 97 (Y): 1.116 0.349 0.359 -2.146 0.232 -0.120 RESID 98 (V): -0.995 0.041 -0.002 0.463 -0.374 -0.299 RESID 99 (N): 2.616 0.090 -1.339 -1.380 0.277 -0.331 RESID 100 (F): 0.629 0.477 -0.952 -3.061 1.966 -0.511 RESID 101 (C): ----- -0.655 ----- 6.623 -1.256 1.631 RESID 102 (N): ----- -0.203 ----- 0.431 0.383 -0.529 RESID 103 (G): ----- ----- -0.200 0.336 ----- ----- RESID 104 (G): -2.973 ----- -1.531 1.304 ----- -0.607 RESID 105 (K): -1.514 -0.057 0.778 0.493 -0.382 0.247 RESID 106 (Q): 1.508 -0.046 1.012 0.261 0.392 0.204 RESID 107 (F): 3.499 -0.030 0.694 0.377 0.506 0.071 RESID 108 (D): -3.212 -0.209 -1.090 0.726 3.144 0.147 RESID 109 (A): -3.977 -0.038 0.720 0.133 -0.249 0.257 RESID 110 (L): 0.285 0.232 -1.265 0.070 0.879 0.153 RESID 111 (L): -0.326 -0.118 0.403 0.111 -2.558 0.318 RESID 112 (Q): 1.275 0.009 2.700 1.016 1.191 0.718 RESID 113 (E): 4.337 0.066 0.145 0.629 -0.100 0.256 RESID 114 (Q): -0.025 0.297 -2.504 -1.292 -4.201 -0.018 RESID 115 (S): -0.242 -0.263 -0.739 1.870 -3.654 -0.146 RESID 116 (A): -3.880 0.450 0.393 -0.483 0.987 -0.084 RESID 117 (Q): -1.960 0.139 -2.063 -1.127 0.128 -0.223 RESID 118 (R): 8.167 -1.838 1.558 1.506 -3.403 0.156 RESID 119 (V): 9.966 -0.250 0.676 1.607 -0.954 0.765 RESID 120 (G): -0.758 ----- -0.624 -1.421 ----- 0.244 RESID 121 (E): -1.128 -0.132 0.766 -0.188 0.483 0.031 RESID 122 (M): 1.537 -0.364 -0.016 2.571 0.922 0.329 RESID 123 (L): 6.843 -0.013 -1.101 0.193 -1.473 0.377 RESID 124 (L): 1.086 0.315 0.240 0.419 -1.331 0.180 RESID 125 (I): -0.396 -0.057 -0.193 0.127 -0.790 0.295 RESID 126 (D): -0.892 -0.465 0.190 -0.238 -1.141 0.404 RESID 127 (A): 0.090 -0.131 -0.327 -0.333 -0.243 0.526 RESID 128 (S): -1.205 -0.064 -0.611 0.158 -0.310 0.107 RESID 129 (E): 0.742 -0.048 -0.098 -0.551 -0.034 -0.313 RESID 130 (N): -2.390 0.036 -2.016 -0.550 -0.159 -0.189 RESID 131 (P): ----- 0.065 0.231 -0.398 0.623 ----- RESID 132 (E): -0.110 0.195 -1.117 0.180 0.399 -0.449 RESID 133 (P): ----- -0.189 -0.961 0.274 0.286 ----- RESID 134 (E): 4.955 0.983 -0.161 -1.257 -1.644 1.993 RESID 135 (T): 2.781 -0.040 0.713 0.002 0.347 0.018 RESID 136 (E): -2.539 0.048 -0.152 -0.970 1.068 0.061 RESID 137 (S): 0.495 -0.237 -1.023 0.360 -1.782 0.260 RESID 138 (N): 2.207 -0.173 0.224 0.656 -1.710 0.351 RESID 139 (P): ----- 0.042 1.275 0.157 -0.986 ----- RESID 140 (W): -2.349 -0.130 1.089 0.142 1.239 -0.562 RESID 141 (V): 3.494 0.099 -1.153 -0.398 -0.136 0.696 RESID 142 (E): 0.141 -0.354 0.211 0.276 0.106 0.431 RESID 143 (H): -3.200 -0.127 1.012 -0.082 -0.720 -0.337 RESID 144 (W): 4.339 -0.634 -0.144 2.207 0.153 0.630 RESID 145 (G): -5.348 ----- 2.008 -0.540 ----- 0.165 RESID 146 (T): -3.422 0.298 -0.057 -0.802 1.275 0.091 RESID 147 (L): 1.116 -0.044 0.876 -1.206 -0.100 -0.037 RESID 148 (L): -1.386 -0.245 -1.009 -0.027 -1.599 -0.463 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 120 Average Difference: -0.221 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 154 Average Difference: -0.008 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 132 Average Difference: 0.090 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 141 Average Difference: -0.141 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 127 Average Difference: 0.049 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 126 Average Difference: -0.037 +/- 0.540 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.605 -0.376 RESID 2 (A): C 173.315 173.315 175.821 -2.506 RESID 2 (A): CA 51.580 51.580 51.764 -0.184 RESID 2 (A): CB 20.223 20.223 20.628 -0.405 RESID 3 (E): N 121.874 121.874 118.393 3.481 RESID 3 (E): HA 5.274 5.274 5.400 -0.126 RESID 3 (E): C 174.545 174.545 175.443 -0.898 RESID 3 (E): CA 55.850 55.850 55.532 0.318 RESID 3 (E): CB 31.720 31.720 32.027 -0.307 RESID 3 (E): H 8.696 8.696 8.472 0.224 RESID 4 (I): N 120.672 120.672 125.175 -4.503 RESID 4 (I): HA 5.109 5.109 4.871 0.238 RESID 4 (I): C 175.463 175.463 174.970 0.493 RESID 4 (I): CA 59.833 59.833 60.064 -0.231 RESID 4 (I): CB 43.670 43.670 40.243 3.427 RESID 4 (I): H 8.860 8.860 9.171 -0.311 RESID 5 (G): N 119.310 119.310 114.557 4.753 RESID 5 (G): C 171.260 171.260 172.905 -1.645 RESID 5 (G): CA 43.820 43.820 43.470 0.350 RESID 5 (G): H 8.469 8.469 7.947 0.522 RESID 6 (I): N 126.915 126.915 126.218 0.697 RESID 6 (I): HA 5.190 5.190 5.027 0.163 RESID 6 (I): C 173.901 173.901 174.474 -0.573 RESID 6 (I): CA 60.000 60.000 60.618 -0.618 RESID 6 (I): CB 38.000 38.000 39.594 -1.594 RESID 6 (I): H 9.056 9.056 9.210 -0.154 RESID 7 (F): N 127.354 127.354 127.895 -0.541 RESID 7 (F): HA 4.512 4.512 5.243 -0.731 RESID 7 (F): C 174.230 174.230 174.439 -0.209 RESID 7 (F): CA 58.410 58.410 56.543 1.867 RESID 7 (F): CB 41.728 41.728 40.734 0.994 RESID 7 (F): H 8.960 8.960 9.620 -0.660 RESID 8 (V): N 127.270 127.270 124.188 3.082 RESID 8 (V): HA 5.060 5.060 5.059 0.001 RESID 8 (V): C 175.450 175.450 176.315 -0.865 RESID 8 (V): CA 61.200 61.200 59.795 1.405 RESID 8 (V): CB 34.437 34.437 34.503 -0.066 RESID 8 (V): H 8.581 8.581 8.465 0.116 RESID 9 (G): N 115.000 115.000 118.420 -3.420 RESID 9 (G): C 173.150 173.150 173.289 -0.139 RESID 9 (G): CA 45.000 45.000 45.159 -0.159 RESID 9 (G): H 9.393 9.393 8.915 0.478 RESID 12 (Y): HA 4.695 4.695 4.055 0.640 RESID 12 (Y): C 176.560 176.560 175.477 1.083 RESID 12 (Y): CA 57.750 57.750 60.521 -2.771 RESID 12 (Y): CB 38.000 38.000 37.535 0.465 RESID 13 (G): N 109.870 109.870 108.239 1.631 RESID 13 (G): C 175.930 175.930 174.268 1.662 RESID 13 (G): CA 46.000 46.000 45.247 0.753 RESID 13 (G): H 8.500 8.500 8.667 -0.167 RESID 17 (L): HA 4.230 4.230 3.865 0.365 RESID 17 (L): C 179.210 179.210 177.565 1.645 RESID 17 (L): CA 58.400 58.400 58.009 0.391 RESID 17 (L): CB 41.300 41.300 41.641 -0.341 RESID 18 (V): N 117.231 117.231 118.081 -0.850 RESID 18 (V): HA 3.323 3.323 3.598 -0.275 RESID 18 (V): C 178.460 178.460 177.914 0.546 RESID 18 (V): CA 66.866 66.866 66.006 0.860 RESID 18 (V): CB 31.460 31.460 31.011 0.449 RESID 18 (V): H 7.645 7.645 7.724 -0.079 RESID 19 (A): N 121.820 121.820 121.557 0.263 RESID 19 (A): HA 3.816 3.816 3.948 -0.132 RESID 19 (A): C 178.180 178.180 179.516 -1.336 RESID 19 (A): CA 55.576 55.576 55.580 -0.004 RESID 19 (A): CB 20.000 20.000 18.047 1.953 RESID 19 (A): H 8.010 8.010 8.531 -0.521 RESID 20 (E): N 118.960 118.960 118.226 0.734 RESID 20 (E): HA 4.016 4.016 4.004 0.012 RESID 20 (E): C 180.950 180.950 179.426 1.524 RESID 20 (E): CA 59.666 59.666 59.061 0.605 RESID 20 (E): CB 29.300 29.300 29.341 -0.041 RESID 20 (E): H 8.700 8.700 8.009 0.691 RESID 21 (E): N 121.371 121.371 119.590 1.781 RESID 21 (E): HA 4.044 4.044 4.068 -0.024 RESID 21 (E): C 179.419 179.419 178.853 0.566 RESID 21 (E): CA 59.310 59.310 59.168 0.142 RESID 21 (E): CB 29.561 29.561 29.323 0.238 RESID 21 (E): H 8.632 8.632 7.916 0.716 RESID 22 (A): N 121.329 121.329 122.885 -1.556 RESID 22 (A): HA 4.058 4.058 4.065 -0.007 RESID 22 (A): C 178.823 178.823 179.403 -0.580 RESID 22 (A): CA 54.677 54.677 55.640 -0.963 RESID 22 (A): CB 17.643 17.643 18.094 -0.451 RESID 22 (A): H 8.182 8.182 8.593 -0.411 RESID 23 (E): N 119.035 119.035 119.458 -0.423 RESID 23 (E): HA 3.404 3.404 4.019 -0.615 RESID 23 (E): C 178.375 178.375 178.568 -0.193 RESID 23 (E): CA 60.308 60.308 59.812 0.496 RESID 23 (E): CB 28.930 28.930 29.510 -0.580 RESID 23 (E): H 8.387 8.387 8.338 0.049 RESID 24 (A): N 122.207 122.207 122.064 0.143 RESID 24 (A): HA 4.030 4.030 4.115 -0.085 RESID 24 (A): C 181.132 181.132 179.934 1.198 RESID 24 (A): CA 55.487 55.487 55.051 0.436 RESID 24 (A): CB 18.000 18.000 18.591 -0.591 RESID 24 (A): H 7.535 7.535 7.670 -0.135 RESID 25 (I): N 121.059 121.059 120.226 0.833 RESID 25 (I): HA 3.664 3.664 3.735 -0.071 RESID 25 (I): C 178.419 178.419 177.900 0.519 RESID 25 (I): CA 65.108 65.108 65.965 -0.857 RESID 25 (I): CB 38.963 38.963 38.168 0.795 RESID 25 (I): H 7.800 7.800 8.505 -0.705 RESID 26 (L): N 119.307 119.307 120.879 -1.572 RESID 26 (L): HA 4.176 4.176 4.134 0.042 RESID 26 (L): C 179.863 179.863 179.724 0.139 RESID 26 (L): CA 57.946 57.946 58.391 -0.445 RESID 26 (L): CB 41.140 41.140 41.178 -0.038 RESID 26 (L): H 8.509 8.509 8.668 -0.159 RESID 27 (T): N 117.830 117.830 116.045 1.785 RESID 27 (T): HA 4.524 4.524 4.248 0.276 RESID 27 (T): C 179.027 179.027 176.378 2.649 RESID 27 (T): CA 66.000 66.000 66.709 -0.709 RESID 27 (T): CB 68.600 68.600 68.700 -0.100 RESID 27 (T): H 8.796 8.796 8.392 0.404 RESID 28 (A): N 126.313 126.313 122.582 3.731 RESID 28 (A): HA 4.205 4.205 4.147 0.058 RESID 28 (A): C 179.360 179.360 179.565 -0.205 RESID 28 (A): CA 55.000 55.000 54.268 0.732 RESID 28 (A): CB 17.650 17.650 18.242 -0.592 RESID 28 (A): H 7.832 7.832 7.898 -0.066 RESID 29 (Q): N 115.527 115.527 116.306 -0.779 RESID 29 (Q): HA 4.127 4.127 4.188 -0.061 RESID 29 (Q): C 176.547 176.547 176.878 -0.331 RESID 29 (Q): CA 56.563 56.563 56.587 -0.024 RESID 29 (Q): CB 29.410 29.410 29.744 -0.334 RESID 29 (Q): H 7.353 7.353 8.314 -0.961 RESID 30 (G): N 105.961 105.961 106.856 -0.895 RESID 30 (G): C 174.785 174.785 172.989 1.796 RESID 30 (G): CA 44.500 44.500 44.594 -0.094 RESID 30 (G): H 7.923 7.923 7.755 0.168 RESID 31 (H): N 119.471 119.471 116.984 2.487 RESID 31 (H): HA 4.835 4.835 4.926 -0.091 RESID 31 (H): C 174.665 174.665 173.674 0.991 RESID 31 (H): CA 55.842 55.842 54.417 1.425 RESID 31 (H): CB 32.000 32.000 32.438 -0.438 RESID 31 (H): H 7.558 7.558 8.118 -0.560 RESID 32 (K): N 121.854 121.854 122.840 -0.986 RESID 32 (K): HA 4.723 4.723 4.413 0.310 RESID 32 (K): C 174.466 174.466 174.781 -0.315 RESID 32 (K): CA 54.865 54.865 55.038 -0.173 RESID 32 (K): CB 32.960 32.960 31.795 1.165 RESID 32 (K): H 8.665 8.665 8.765 -0.100 RESID 33 (A): N 130.188 130.188 129.196 0.992 RESID 33 (A): HA 5.818 5.818 5.661 0.157 RESID 33 (A): C 175.567 175.567 176.550 -0.983 RESID 33 (A): CA 49.976 49.976 50.795 -0.819 RESID 33 (A): CB 22.297 22.297 22.090 0.207 RESID 33 (A): H 8.837 8.837 7.973 0.864 RESID 34 (T): N 117.164 117.164 116.479 0.685 RESID 34 (T): HA 4.359 4.359 4.581 -0.222 RESID 34 (T): C 171.315 171.315 172.650 -1.335 RESID 34 (T): CA 61.840 61.840 61.238 0.602 RESID 34 (T): CB 71.800 71.800 72.546 -0.746 RESID 34 (T): H 7.826 7.826 8.720 -0.894 RESID 35 (V): N 126.650 126.650 123.119 3.531 RESID 35 (V): HA 4.183 4.183 4.500 -0.317 RESID 35 (V): C 174.675 174.675 175.394 -0.719 RESID 35 (V): CA 61.928 61.928 61.838 0.090 RESID 35 (V): CB 32.650 32.650 32.662 -0.012 RESID 35 (V): H 8.496 8.496 8.438 0.058 RESID 36 (F): N 127.630 127.630 127.095 0.535 RESID 36 (F): HA 4.551 4.551 4.715 -0.164 RESID 36 (F): C 174.347 174.347 174.608 -0.261 RESID 36 (F): CA 57.482 57.482 56.439 1.043 RESID 36 (F): CB 40.165 40.165 40.354 -0.189 RESID 36 (F): H 9.164 9.164 9.210 -0.046 RESID 37 (E): N 123.516 123.516 124.041 -0.525 RESID 37 (E): HA 4.470 4.470 4.340 0.130 RESID 37 (E): C 175.954 175.954 176.417 -0.463 RESID 37 (E): CA 55.719 55.719 56.331 -0.612 RESID 37 (E): CB 31.460 31.460 30.673 0.787 RESID 37 (E): H 8.455 8.455 8.774 -0.319 RESID 38 (D): N 120.395 120.395 122.196 -1.801 RESID 38 (D): HA 4.833 4.833 4.459 0.374 RESID 38 (D): C 173.920 173.920 174.657 -0.737 RESID 38 (D): CA 54.477 54.477 54.262 0.215 RESID 38 (D): CB 40.604 40.604 40.461 0.143 RESID 38 (D): H 9.602 9.602 8.132 1.470 RESID 39 (P): HA 4.680 4.680 4.437 0.243 RESID 39 (P): C 176.274 176.274 176.209 0.065 RESID 39 (P): CA 62.984 62.984 63.942 -0.958 RESID 39 (P): CB 34.400 34.400 32.968 1.431 RESID 40 (E): N 119.026 119.026 122.349 -3.323 RESID 40 (E): HA 4.728 4.728 4.512 0.216 RESID 40 (E): C 177.827 177.827 177.436 0.391 RESID 40 (E): CA 53.970 53.970 55.054 -1.084 RESID 40 (E): CB 33.400 33.400 31.217 2.183 RESID 40 (E): H 9.178 9.178 8.653 0.525 RESID 41 (L): N 123.708 123.708 124.737 -1.029 RESID 41 (L): HA 3.894 3.894 4.174 -0.280 RESID 41 (L): C 178.730 178.730 178.161 0.569 RESID 41 (L): CA 58.407 58.407 57.917 0.490 RESID 41 (L): CB 41.653 41.653 41.895 -0.242 RESID 41 (L): H 9.160 9.160 8.844 0.316 RESID 42 (S): N 110.500 110.500 113.660 -3.160 RESID 42 (S): HA 4.010 4.010 4.229 -0.219 RESID 42 (S): C 176.300 176.300 175.069 1.231 RESID 42 (S): CA 61.600 61.600 60.862 0.738 RESID 42 (S): CB 62.140 62.140 62.828 -0.688 RESID 42 (S): H 8.415 8.415 8.476 -0.061 RESID 43 (D): N 119.770 119.770 120.933 -1.163 RESID 43 (D): HA 4.457 4.457 4.716 -0.259 RESID 43 (D): C 176.150 176.150 176.458 -0.308 RESID 43 (D): CA 56.750 56.750 55.516 1.234 RESID 43 (D): CB 42.700 42.700 41.094 1.606 RESID 43 (D): H 7.690 7.690 7.843 -0.153 RESID 44 (W): N 118.500 118.500 121.202 -2.702 RESID 44 (W): HA 4.210 4.210 4.375 -0.165 RESID 44 (W): C 177.150 177.150 177.606 -0.456 RESID 44 (W): CA 59.387 59.387 59.029 0.358 RESID 44 (W): CB 30.310 30.310 30.378 -0.068 RESID 44 (W): H 7.464 7.464 7.547 -0.083 RESID 45 (L): N 114.100 114.100 120.709 -6.609 RESID 45 (L): HA 4.175 4.175 4.056 0.119 RESID 45 (L): C 176.300 176.300 175.788 0.512 RESID 45 (L): CA 59.560 59.560 60.151 -0.591 RESID 45 (L): CB 39.220 39.220 39.281 -0.061 RESID 45 (L): H 7.550 7.550 8.423 -0.873 RESID 46 (P): HA 4.380 4.380 4.077 0.303 RESID 46 (P): C 176.799 176.799 177.400 -0.601 RESID 46 (P): CA 65.287 65.287 65.409 -0.122 RESID 46 (P): CB 31.600 31.600 31.047 0.554 RESID 47 (Y): N 113.790 113.790 114.550 -0.760 RESID 47 (Y): HA 4.120 4.120 4.697 -0.577 RESID 47 (Y): C 175.730 175.730 177.660 -1.930 RESID 47 (Y): CA 59.200 59.200 57.199 2.001 RESID 47 (Y): CB 38.016 38.016 37.683 0.333 RESID 47 (Y): H 8.291 8.291 8.282 0.009 RESID 48 (Q): N 116.524 116.524 119.978 -3.454 RESID 48 (Q): HA 3.885 3.885 3.884 0.001 RESID 48 (Q): C 174.381 174.381 176.024 -1.643 RESID 48 (Q): CA 59.826 59.826 60.142 -0.316 RESID 48 (Q): CB 31.000 31.000 28.752 2.248 RESID 48 (Q): H 7.300 7.300 7.536 -0.236 RESID 49 (D): N 114.657 114.657 111.827 2.830 RESID 49 (D): HA 4.687 4.687 4.693 -0.006 RESID 49 (D): C 176.307 176.307 175.831 0.476 RESID 49 (D): CA 51.735 51.735 53.556 -1.821 RESID 49 (D): CB 40.200 40.200 40.459 -0.259 RESID 49 (D): H 7.854 7.854 8.400 -0.546 RESID 50 (K): N 123.514 123.514 118.944 4.570 RESID 50 (K): HA 4.590 4.590 4.497 0.093 RESID 50 (K): C 172.964 172.964 174.750 -1.786 RESID 50 (K): CA 54.693 54.693 55.247 -0.554 RESID 50 (K): CB 33.500 33.500 36.174 -2.674 RESID 50 (K): H 7.833 7.833 7.579 0.254 RESID 51 (Y): N 118.375 118.375 115.927 2.448 RESID 51 (Y): HA 6.055 6.055 5.745 0.310 RESID 51 (Y): C 175.875 175.875 176.170 -0.295 RESID 51 (Y): CA 56.421 56.421 55.503 0.918 RESID 51 (Y): CB 42.477 42.477 41.123 1.354 RESID 51 (Y): H 7.745 7.745 7.765 -0.020 RESID 52 (V): N 112.527 112.527 114.562 -2.035 RESID 52 (V): HA 5.500 5.500 4.896 0.604 RESID 52 (V): C 173.910 173.910 173.993 -0.083 RESID 52 (V): CA 58.696 58.696 60.342 -1.646 RESID 52 (V): CB 36.492 36.492 35.548 0.944 RESID 52 (V): H 8.673 8.673 8.346 0.327 RESID 53 (L): N 124.294 124.294 124.491 -0.197 RESID 53 (L): HA 4.900 4.900 5.249 -0.349 RESID 53 (L): C 175.070 175.070 174.454 0.616 RESID 53 (L): CA 52.566 52.566 53.311 -0.745 RESID 53 (L): CB 45.230 45.230 46.518 -1.288 RESID 53 (L): H 9.137 9.137 9.183 -0.046 RESID 54 (V): N 127.850 127.850 127.874 -0.024 RESID 54 (V): HA 4.510 4.510 4.679 -0.169 RESID 54 (V): C 174.030 174.030 174.554 -0.524 RESID 54 (V): CA 61.825 61.825 61.430 0.395 RESID 54 (V): CB 32.691 32.691 33.240 -0.549 RESID 54 (V): H 8.619 8.619 9.095 -0.476 RESID 55 (V): N 127.181 127.181 128.541 -1.360 RESID 55 (V): HA 5.085 5.085 4.810 0.275 RESID 55 (V): C 174.942 174.942 174.285 0.657 RESID 55 (V): CA 60.069 60.069 60.725 -0.656 RESID 55 (V): CB 33.222 33.222 33.733 -0.511 RESID 55 (V): H 8.578 8.578 8.831 -0.253 RESID 56 (T): N 117.420 117.420 121.515 -4.095 RESID 56 (T): HA 5.590 5.590 4.681 0.909 RESID 56 (T): C 172.640 172.640 172.889 -0.249 RESID 56 (T): CA 59.359 59.359 60.804 -1.445 RESID 56 (T): CB 70.715 70.715 70.709 0.006 RESID 56 (T): H 8.710 8.710 8.868 -0.158 RESID 57 (S): HA 5.250 5.250 5.018 0.232 RESID 57 (S): CA 57.730 57.730 57.454 0.276 RESID 57 (S): CB 64.500 64.500 64.934 -0.434 RESID 57 (S): H 8.075 8.075 8.669 -0.594 RESID 58 (T): H 7.900 7.900 8.326 -0.426 RESID 59 (T): HA 4.900 4.900 4.122 0.778 RESID 59 (T): CA 61.200 61.200 66.025 -4.825 RESID 59 (T): CB 73.400 73.400 69.417 3.983 RESID 59 (T): H 9.230 9.230 7.909 1.321 RESID 60 (G): CA 46.500 46.500 45.783 0.717 RESID 61 (Q): HA 4.406 4.406 4.233 0.173 RESID 61 (Q): C 175.950 175.950 176.507 -0.557 RESID 61 (Q): CA 55.350 55.350 55.429 -0.079 RESID 61 (Q): CB 29.160 29.160 26.349 2.811 RESID 62 (G): N 108.420 108.420 108.745 -0.325 RESID 62 (G): C 173.134 173.134 173.647 -0.513 RESID 62 (G): CA 45.784 45.784 45.409 0.375 RESID 62 (G): H 8.073 8.073 7.871 0.202 RESID 63 (D): N 118.400 118.400 119.272 -0.872 RESID 63 (D): HA 4.780 4.780 4.883 -0.103 RESID 63 (D): CA 53.296 53.296 51.930 1.366 RESID 63 (D): CB 42.740 42.740 43.799 -1.059 RESID 63 (D): H 7.248 7.248 8.352 -1.104 RESID 64 (L): HA 4.400 4.400 4.589 -0.189 RESID 64 (L): CA 53.150 53.150 51.496 1.654 RESID 64 (L): CB 41.687 41.687 44.304 -2.617 RESID 64 (L): H 8.445 8.445 8.010 0.435 RESID 65 (P): HA 4.293 4.293 4.397 -0.104 RESID 65 (P): CA 62.344 62.344 62.678 -0.334 RESID 65 (P): CB 32.480 32.480 32.597 -0.117 RESID 66 (D): N 121.200 121.200 122.910 -1.710 RESID 66 (D): HA 4.260 4.260 4.381 -0.121 RESID 66 (D): CA 57.630 57.630 56.438 1.192 RESID 66 (D): CB 40.800 40.800 40.878 -0.078 RESID 66 (D): H 8.605 8.605 8.736 -0.131 RESID 67 (S): HA 4.292 4.292 4.409 -0.117 RESID 67 (S): C 175.650 175.650 175.013 0.637 RESID 67 (S): CA 60.500 60.500 60.205 0.295 RESID 67 (S): CB 63.530 63.530 63.904 -0.374 RESID 68 (I): N 120.550 120.550 121.406 -0.856 RESID 68 (I): HA 5.110 5.110 4.431 0.679 RESID 68 (I): C 174.713 174.713 176.681 -1.968 RESID 68 (I): CA 60.400 60.400 61.101 -0.701 RESID 68 (I): CB 43.240 43.240 39.567 3.673 RESID 68 (I): H 7.870 7.870 7.703 0.167 RESID 69 (V): N 125.740 125.740 123.038 2.702 RESID 69 (V): HA 3.745 3.745 3.648 0.097 RESID 69 (V): C 174.500 174.500 174.961 -0.461 RESID 69 (V): CA 68.550 68.550 69.640 -1.090 RESID 69 (V): CB 30.130 30.130 29.512 0.617 RESID 69 (V): H 7.428 7.428 8.728 -1.300 RESID 70 (P): HA 4.292 4.292 4.310 -0.018 RESID 70 (P): C 180.820 180.820 178.793 2.027 RESID 70 (P): CA 66.470 66.470 66.055 0.415 RESID 70 (P): CB 30.657 30.657 31.202 -0.545 RESID 71 (L): N 119.467 119.467 120.866 -1.399 RESID 71 (L): HA 3.845 3.845 4.000 -0.155 RESID 71 (L): C 176.489 176.489 178.362 -1.873 RESID 71 (L): CA 58.207 58.207 58.062 0.145 RESID 71 (L): CB 41.486 41.486 41.601 -0.115 RESID 71 (L): H 7.918 7.918 7.706 0.212 RESID 72 (F): N 119.361 119.361 119.436 -0.075 RESID 72 (F): HA 3.145 3.145 3.358 -0.213 RESID 72 (F): C 175.968 175.968 177.121 -1.153 RESID 72 (F): CA 61.821 61.821 61.734 0.087 RESID 72 (F): CB 39.547 39.547 38.613 0.934 RESID 72 (F): H 7.903 7.903 8.731 -0.828 RESID 73 (Q): N 116.100 116.100 116.958 -0.858 RESID 73 (Q): HA 3.527 3.527 3.818 -0.291 RESID 73 (Q): C 177.871 177.871 178.727 -0.856 RESID 73 (Q): CA 58.140 58.140 58.877 -0.737 RESID 73 (Q): CB 28.147 28.147 28.148 -0.001 RESID 73 (Q): H 9.042 9.042 8.733 0.309 RESID 74 (G): N 107.110 107.110 108.197 -1.087 RESID 74 (G): C 175.894 175.894 176.423 -0.529 RESID 74 (G): CA 47.280 47.280 46.769 0.511 RESID 74 (G): H 8.045 8.045 8.170 -0.125 RESID 75 (I): N 123.629 123.629 122.832 0.797 RESID 75 (I): HA 3.050 3.050 3.353 -0.303 RESID 75 (I): C 178.622 178.622 177.067 1.555 RESID 75 (I): CA 65.257 65.257 64.832 0.425 RESID 75 (I): CB 37.968 37.968 37.452 0.516 RESID 75 (I): H 8.174 8.174 8.128 0.046 RESID 76 (K): N 119.363 119.363 118.188 1.175 RESID 76 (K): HA 3.305 3.305 3.780 -0.475 RESID 76 (K): C 177.909 177.909 178.229 -0.320 RESID 76 (K): CA 59.705 59.705 59.188 0.517 RESID 76 (K): CB 32.350 32.350 31.951 0.398 RESID 76 (K): H 7.600 7.600 7.471 0.129 RESID 77 (D): N 115.190 115.190 117.511 -2.321 RESID 77 (D): HA 4.482 4.482 4.608 -0.126 RESID 77 (D): C 178.825 178.825 177.860 0.965 RESID 77 (D): CA 56.280 56.280 55.809 0.471 RESID 77 (D): CB 41.190 41.190 41.862 -0.673 RESID 77 (D): H 8.482 8.482 8.198 0.284 RESID 78 (S): N 112.576 112.576 115.765 -3.189 RESID 78 (S): HA 4.728 4.728 4.433 0.295 RESID 78 (S): C 174.556 174.556 174.744 -0.188 RESID 78 (S): CA 60.045 60.045 60.131 -0.086 RESID 78 (S): CB 64.643 64.643 64.141 0.502 RESID 78 (S): H 8.273 8.273 7.965 0.308 RESID 79 (L): N 120.833 120.833 120.724 0.109 RESID 79 (L): HA 4.815 4.815 4.455 0.360 RESID 79 (L): C 176.251 176.251 179.114 -2.863 RESID 79 (L): CA 53.960 53.960 56.453 -2.493 RESID 79 (L): CB 39.196 39.196 42.187 -2.991 RESID 79 (L): H 7.025 7.025 7.551 -0.526 RESID 80 (G): N 108.861 108.861 106.992 1.869 RESID 80 (G): C 173.623 173.623 173.512 0.111 RESID 80 (G): CA 46.229 46.229 46.556 -0.327 RESID 80 (G): H 7.499 7.499 8.353 -0.854 RESID 81 (F): N 121.441 121.441 120.308 1.133 RESID 81 (F): HA 5.060 5.060 4.719 0.341 RESID 81 (F): C 174.411 174.411 172.558 1.853 RESID 81 (F): CA 57.211 57.211 57.283 -0.072 RESID 81 (F): CB 40.620 40.620 41.918 -1.298 RESID 81 (F): H 8.018 8.018 7.343 0.675 RESID 82 (Q): N 126.480 126.480 122.655 3.825 RESID 82 (Q): HA 4.890 4.890 4.770 0.120 RESID 82 (Q): C 172.700 172.700 173.925 -1.225 RESID 82 (Q): CA 54.177 54.177 52.342 1.835 RESID 82 (Q): CB 32.600 32.600 30.585 2.014 RESID 82 (Q): H 9.588 9.588 7.589 1.999 RESID 83 (P): HA 4.373 4.373 4.333 0.040 RESID 83 (P): C 178.163 178.163 176.748 1.415 RESID 83 (P): CA 63.691 63.691 64.677 -0.986 RESID 83 (P): CB 31.865 31.865 32.420 -0.555 RESID 84 (N): N 116.900 116.900 115.789 1.111 RESID 84 (N): HA 4.769 4.769 4.835 -0.066 RESID 84 (N): C 173.332 173.332 173.653 -0.321 RESID 84 (N): CA 52.560 52.560 53.105 -0.545 RESID 84 (N): CB 39.260 39.260 40.116 -0.856 RESID 84 (N): H 8.578 8.578 8.023 0.555 RESID 85 (L): N 124.380 124.380 122.572 1.808 RESID 85 (L): HA 4.046 4.046 4.465 -0.419 RESID 85 (L): C 175.880 175.880 175.429 0.451 RESID 85 (L): CA 55.842 55.842 54.720 1.122 RESID 85 (L): CB 42.300 42.300 43.356 -1.056 RESID 85 (L): H 7.240 7.240 7.658 -0.418 RESID 86 (R): N 128.715 128.715 123.944 4.771 RESID 86 (R): HA 5.794 5.794 4.993 0.801 RESID 86 (R): C 175.554 175.554 174.720 0.834 RESID 86 (R): CA 54.442 54.442 54.303 0.139 RESID 86 (R): CB 32.873 32.873 34.513 -1.639 RESID 86 (R): H 7.732 7.732 8.297 -0.565 RESID 87 (Y): N 117.420 117.420 118.778 -1.358 RESID 87 (Y): HA 6.765 6.765 5.622 1.143 RESID 87 (Y): C 172.931 172.931 173.374 -0.443 RESID 87 (Y): CA 55.261 55.261 56.630 -1.369 RESID 87 (Y): CB 44.938 44.938 41.528 3.410 RESID 87 (Y): H 8.783 8.783 8.765 0.018 RESID 88 (G): N 107.765 107.765 105.849 1.916 RESID 88 (G): C 172.621 172.621 171.249 1.372 RESID 88 (G): CA 43.861 43.861 42.780 1.081 RESID 88 (G): H 8.905 8.905 8.720 0.185 RESID 89 (V): N 118.180 118.180 116.350 1.830 RESID 89 (V): HA 5.001 5.001 4.910 0.091 RESID 89 (V): C 172.939 172.939 173.913 -0.974 RESID 89 (V): CA 60.999 60.999 60.584 0.415 RESID 89 (V): CB 36.398 36.398 35.452 0.946 RESID 89 (V): H 7.499 7.499 8.121 -0.622 RESID 90 (I): N 125.000 125.000 123.968 1.032 RESID 90 (I): HA 4.127 4.127 4.168 -0.041 RESID 90 (I): C 173.099 173.099 173.925 -0.826 RESID 90 (I): CA 60.488 60.488 60.022 0.466 RESID 90 (I): CB 40.398 40.398 39.673 0.725 RESID 90 (I): H 8.810 8.810 8.859 -0.049 RESID 91 (A): N 129.036 129.036 129.843 -0.807 RESID 91 (A): HA 5.326 5.326 5.400 -0.074 RESID 91 (A): C 174.000 174.000 175.823 -1.823 RESID 91 (A): CA 49.000 49.000 49.802 -0.802 RESID 91 (A): CB 22.100 22.100 20.938 1.162 RESID 91 (A): H 9.253 9.253 8.848 0.405 RESID 92 (L): HA 4.931 4.931 5.048 -0.117 RESID 92 (L): C 177.366 177.366 176.590 0.776 RESID 92 (L): CA 54.917 54.917 54.127 0.790 RESID 92 (L): CB 43.400 43.400 46.224 -2.824 RESID 93 (G): N 110.663 110.663 107.988 2.675 RESID 93 (G): C 172.029 172.029 171.770 0.259 RESID 93 (G): CA 45.730 45.730 45.654 0.076 RESID 93 (G): H 8.687 8.687 8.746 -0.059 RESID 94 (D): N 119.304 119.304 120.910 -1.606 RESID 94 (D): HA 5.260 5.260 5.299 -0.039 RESID 94 (D): C 176.978 176.978 177.206 -0.228 RESID 94 (D): CA 53.607 53.607 52.398 1.209 RESID 94 (D): CB 43.000 43.000 41.553 1.447 RESID 94 (D): H 8.129 8.129 8.374 -0.245 RESID 95 (S): N 123.897 123.897 123.515 0.382 RESID 95 (S): HA 3.895 3.895 4.387 -0.492 RESID 95 (S): C 175.243 175.243 175.502 -0.259 RESID 95 (S): CA 60.183 60.183 59.779 0.404 RESID 95 (S): CB 61.700 61.700 62.940 -1.240 RESID 95 (S): H 8.878 8.878 9.470 -0.592 RESID 96 (S): N 119.248 119.248 117.041 2.207 RESID 96 (S): HA 4.209 4.209 4.215 -0.006 RESID 96 (S): C 173.900 173.900 175.097 -1.197 RESID 96 (S): CA 60.197 60.197 59.989 0.208 RESID 96 (S): CB 63.000 63.000 63.320 -0.320 RESID 96 (S): H 9.124 9.124 8.111 1.013 RESID 97 (Y): N 120.889 120.889 119.735 1.154 RESID 97 (Y): HA 4.888 4.888 4.521 0.367 RESID 97 (Y): C 175.972 175.972 175.501 0.471 RESID 97 (Y): CA 55.750 55.750 57.960 -2.210 RESID 97 (Y): CB 39.820 39.820 39.415 0.405 RESID 97 (Y): H 7.664 7.664 7.822 -0.158 RESID 98 (V): N 116.952 116.952 118.720 -1.768 RESID 98 (V): HA 4.060 4.060 3.970 0.090 RESID 98 (V): C 175.969 175.969 176.206 -0.237 RESID 98 (V): CA 62.840 62.840 62.396 0.444 RESID 98 (V): CB 32.600 32.600 33.037 -0.437 RESID 98 (V): H 7.970 7.970 8.220 -0.250 RESID 99 (N): N 118.156 118.156 115.684 2.472 RESID 99 (N): HA 4.511 4.511 4.404 0.107 RESID 99 (N): C 174.329 174.329 175.696 -1.367 RESID 99 (N): CA 53.031 53.031 54.555 -1.524 RESID 99 (N): CB 37.238 37.238 36.615 0.623 RESID 99 (N): H 8.296 8.296 8.638 -0.342 RESID 100 (F): N 118.649 118.649 117.886 0.763 RESID 100 (F): HA 4.415 4.415 3.940 0.475 RESID 100 (F): C 174.400 174.400 175.388 -0.988 RESID 100 (F): CA 58.190 58.190 61.447 -3.257 RESID 100 (F): CB 39.679 39.679 37.799 1.880 RESID 100 (F): H 7.855 7.855 8.238 -0.383 RESID 101 (C): HA 3.585 3.585 4.291 -0.706 RESID 101 (C): CA 62.740 62.740 57.352 5.388 RESID 101 (C): CB 26.000 26.000 27.250 -1.250 RESID 101 (C): H 9.240 9.240 7.795 1.445 RESID 102 (N): HA 4.220 4.220 4.351 -0.131 RESID 102 (N): CA 57.200 57.200 56.645 0.555 RESID 102 (N): CB 38.600 38.600 38.731 -0.131 RESID 102 (N): H 8.300 8.300 8.682 -0.382 RESID 103 (G): C 175.690 175.690 175.812 -0.122 RESID 103 (G): CA 47.350 47.350 47.149 0.201 RESID 104 (G): N 106.150 106.150 109.164 -3.014 RESID 104 (G): C 174.570 174.570 176.198 -1.628 RESID 104 (G): CA 47.350 47.350 46.051 1.298 RESID 104 (G): H 7.108 7.108 7.636 -0.528 RESID 105 (K): N 120.732 120.732 122.336 -1.604 RESID 105 (K): HA 3.937 3.937 3.993 -0.056 RESID 105 (K): C 179.706 179.706 178.926 0.780 RESID 105 (K): CA 60.308 60.308 59.896 0.412 RESID 105 (K): CB 31.797 31.797 32.166 -0.369 RESID 105 (K): H 7.708 7.708 7.491 0.217 RESID 106 (Q): N 119.087 119.087 117.645 1.442 RESID 106 (Q): HA 4.142 4.142 4.204 -0.062 RESID 106 (Q): C 179.418 179.418 178.485 0.933 RESID 106 (Q): CA 58.875 58.875 58.497 0.378 RESID 106 (Q): CB 28.759 28.759 28.433 0.326 RESID 106 (Q): H 8.738 8.738 8.673 0.065 RESID 107 (F): N 123.088 123.088 119.565 3.523 RESID 107 (F): HA 4.250 4.250 4.307 -0.057 RESID 107 (F): C 178.403 178.403 177.857 0.546 RESID 107 (F): CA 62.185 62.185 61.843 0.342 RESID 107 (F): CB 39.451 39.451 38.931 0.520 RESID 107 (F): H 7.922 7.922 7.682 0.240 RESID 108 (D): N 117.118 117.118 120.508 -3.390 RESID 108 (D): HA 4.374 4.374 4.607 -0.233 RESID 108 (D): C 176.973 176.973 178.094 -1.121 RESID 108 (D): CA 58.429 58.429 57.733 0.696 RESID 108 (D): CB 44.123 44.123 41.041 3.082 RESID 108 (D): H 8.305 8.305 8.244 0.061 RESID 109 (A): N 118.590 118.590 122.451 -3.861 RESID 109 (A): HA 4.050 4.050 4.109 -0.059 RESID 109 (A): C 180.430 180.430 179.729 0.701 RESID 109 (A): CA 55.196 55.196 54.962 0.234 RESID 109 (A): CB 18.107 18.107 18.375 -0.268 RESID 109 (A): H 8.332 8.332 8.152 0.180 RESID 110 (L): N 120.402 120.402 120.051 0.351 RESID 110 (L): HA 4.085 4.085 3.862 0.223 RESID 110 (L): C 177.801 177.801 178.952 -1.151 RESID 110 (L): CA 57.640 57.640 57.578 0.062 RESID 110 (L): CB 41.756 41.756 41.015 0.741 RESID 110 (L): H 7.868 7.868 7.693 0.175 RESID 111 (L): N 116.945 116.945 117.335 -0.390 RESID 111 (L): HA 3.718 3.718 4.096 -0.378 RESID 111 (L): C 179.838 179.838 179.568 0.270 RESID 111 (L): CA 57.965 57.965 57.405 0.560 RESID 111 (L): CB 38.860 38.860 41.481 -2.621 RESID 111 (L): H 7.704 7.704 7.337 0.367 RESID 112 (Q): N 118.484 118.484 116.167 2.317 RESID 112 (Q): HA 4.141 4.141 4.123 0.018 RESID 112 (Q): C 181.218 181.218 178.054 3.164 RESID 112 (Q): CA 58.966 58.966 57.516 1.450 RESID 112 (Q): CB 29.260 29.260 28.221 1.039 RESID 112 (Q): H 8.441 8.441 7.798 0.643 RESID 113 (E): N 122.905 122.905 117.372 5.533 RESID 113 (E): HA 4.181 4.181 4.157 0.024 RESID 113 (E): C 178.001 178.001 177.287 0.714 RESID 113 (E): CA 58.985 58.985 57.843 1.142 RESID 113 (E): CB 29.270 29.270 29.564 -0.294 RESID 113 (E): H 8.305 8.305 7.891 0.414 RESID 114 (Q): N 117.332 117.332 118.812 -1.480 RESID 114 (Q): HA 4.595 4.595 4.370 0.225 RESID 114 (Q): C 174.538 174.538 176.963 -2.425 RESID 114 (Q): CA 56.417 56.417 57.438 -1.020 RESID 114 (Q): CB 25.830 25.830 30.907 -5.077 RESID 114 (Q): H 7.520 7.520 7.613 -0.093 RESID 115 (S): N 109.100 109.100 109.820 -0.720 RESID 115 (S): HA 4.200 4.200 4.460 -0.260 RESID 115 (S): C 172.302 172.302 173.957 -1.655 RESID 115 (S): CA 60.400 60.400 58.470 1.930 RESID 115 (S): CB 61.325 61.325 64.511 -3.186 RESID 115 (S): H 7.950 7.950 8.023 -0.073 RESID 116 (A): N 121.059 121.059 125.867 -4.808 RESID 116 (A): HA 4.794 4.794 4.239 0.555 RESID 116 (A): C 176.774 176.774 176.439 0.335 RESID 116 (A): CA 51.690 51.690 52.567 -0.877 RESID 116 (A): CB 21.365 21.365 20.282 1.083 RESID 116 (A): H 7.813 7.813 7.532 0.281 RESID 117 (Q): N 118.000 118.000 118.714 -0.714 RESID 117 (Q): HA 4.618 4.618 4.612 0.006 RESID 117 (Q): C 173.769 173.769 176.001 -2.232 RESID 117 (Q): CA 54.556 54.556 55.201 -0.645 RESID 117 (Q): CB 30.735 30.735 31.022 -0.287 RESID 117 (Q): H 8.591 8.591 8.685 -0.094 RESID 118 (R): N 127.947 127.947 119.942 8.005 RESID 118 (R): HA 3.308 3.308 5.013 -1.705 RESID 118 (R): C 176.758 176.758 175.293 1.465 RESID 118 (R): CA 56.186 56.186 54.676 1.510 RESID 118 (R): CB 30.310 30.310 33.516 -3.206 RESID 118 (R): H 8.659 8.659 8.565 0.094 RESID 119 (V): N 131.939 131.939 120.827 11.112 RESID 119 (V): HA 4.113 4.113 4.251 -0.138 RESID 119 (V): C 176.775 176.775 175.478 1.297 RESID 119 (V): CA 62.174 62.174 60.641 1.533 RESID 119 (V): CB 32.394 32.394 33.641 -1.247 RESID 119 (V): H 9.520 9.520 8.751 0.769 RESID 120 (G): N 116.074 116.074 107.368 8.706 RESID 120 (G): C 172.757 172.757 174.439 -1.682 RESID 120 (G): CA 43.898 43.898 44.783 -0.885 RESID 120 (G): H 8.755 8.755 8.230 0.525 RESID 121 (E): N 118.754 118.754 120.817 -2.063 RESID 121 (E): HA 4.666 4.666 4.229 0.437 RESID 121 (E): C 177.419 177.419 177.094 0.325 RESID 121 (E): CA 54.491 54.491 57.414 -2.923 RESID 121 (E): CB 31.498 31.498 30.214 1.284 RESID 121 (E): H 8.594 8.594 8.540 0.054 RESID 122 (M): N 122.642 122.642 122.350 0.292 RESID 122 (M): HA 4.415 4.415 4.709 -0.294 RESID 122 (M): C 175.351 175.351 175.388 -0.037 RESID 122 (M): CA 57.024 57.024 55.068 1.956 RESID 122 (M): CB 34.210 34.210 33.311 0.899 RESID 122 (M): H 8.892 8.892 8.470 0.422 RESID 123 (L): N 129.535 129.535 122.940 6.595 RESID 123 (L): HA 4.350 4.350 4.414 -0.064 RESID 123 (L): C 173.124 173.124 174.087 -0.963 RESID 123 (L): CA 53.739 53.739 53.166 0.573 RESID 123 (L): CB 41.078 41.078 42.840 -1.762 RESID 123 (L): H 7.868 7.868 7.747 0.121 RESID 124 (L): N 127.120 127.120 126.081 1.039 RESID 124 (L): HA 5.055 5.055 4.726 0.329 RESID 124 (L): C 176.379 176.379 176.086 0.293 RESID 124 (L): CA 53.550 53.550 53.139 0.411 RESID 124 (L): CB 41.378 41.378 42.805 -1.427 RESID 124 (L): H 8.346 8.346 8.216 0.130 RESID 125 (I): N 124.337 124.337 124.777 -0.440 RESID 125 (I): HA 4.180 4.180 4.274 -0.094 RESID 125 (I): C 174.303 174.303 174.674 -0.371 RESID 125 (I): CA 61.100 61.100 60.657 0.443 RESID 125 (I): CB 39.943 39.943 41.044 -1.101 RESID 125 (I): H 8.974 8.974 8.549 0.425 RESID 126 (D): N 127.113 127.113 128.109 -0.996 RESID 126 (D): HA 5.115 5.115 5.556 -0.441 RESID 126 (D): C 176.766 176.766 176.663 0.103 RESID 126 (D): CA 51.847 51.847 52.149 -0.302 RESID 126 (D): CB 41.100 41.100 41.777 -0.677 RESID 126 (D): H 9.397 9.397 8.905 0.492 RESID 127 (A): N 131.178 131.178 131.079 0.099 RESID 127 (A): HA 4.316 4.316 4.448 -0.132 RESID 127 (A): C 178.530 178.530 178.873 -0.343 RESID 127 (A): CA 53.847 53.847 54.187 -0.340 RESID 127 (A): CB 18.792 18.792 19.029 -0.237 RESID 127 (A): H 9.696 9.696 9.166 0.530 RESID 128 (S): N 112.064 112.064 113.264 -1.200 RESID 128 (S): HA 4.224 4.224 4.290 -0.066 RESID 128 (S): C 175.000 175.000 175.634 -0.634 RESID 128 (S): CA 61.246 61.246 61.083 0.163 RESID 128 (S): CB 63.310 63.310 63.620 -0.310 RESID 128 (S): H 8.373 8.373 8.289 0.084 RESID 129 (E): N 119.468 119.468 118.810 0.658 RESID 129 (E): HA 4.400 4.400 4.444 -0.044 RESID 129 (E): C 175.947 175.947 176.051 -0.104 RESID 129 (E): CA 56.415 56.415 56.975 -0.560 RESID 129 (E): CB 31.730 31.730 31.684 0.046 RESID 129 (E): H 7.267 7.267 7.576 -0.309 RESID 130 (N): N 115.968 115.968 118.225 -2.257 RESID 130 (N): HA 5.166 5.166 5.122 0.044 RESID 130 (N): C 172.000 172.000 173.999 -1.999 RESID 130 (N): CA 50.223 50.223 50.810 -0.587 RESID 130 (N): CB 39.666 39.666 39.833 -0.167 RESID 130 (N): H 8.072 8.072 8.303 -0.231 RESID 131 (P): HA 4.550 4.550 4.474 0.076 RESID 131 (P): C 176.400 176.400 176.177 0.223 RESID 131 (P): CA 63.500 63.500 63.934 -0.433 RESID 131 (P): CB 32.300 32.300 31.683 0.617 RESID 132 (E): N 119.000 119.000 118.508 0.492 RESID 132 (E): HA 5.020 5.020 4.850 0.170 RESID 132 (E): C 174.200 174.200 175.239 -1.039 RESID 132 (E): CA 53.000 53.000 52.965 0.035 RESID 132 (E): CB 29.700 29.700 29.315 0.385 RESID 132 (E): H 7.690 7.690 8.120 -0.430 RESID 133 (P): HA 4.000 4.000 4.186 -0.186 RESID 133 (P): C 177.391 177.391 177.976 -0.585 RESID 133 (P): CA 65.469 65.469 65.445 0.024 RESID 133 (P): CB 32.145 32.145 32.044 0.101 RESID 134 (E): N 122.846 122.846 117.589 5.257 RESID 134 (E): HA 5.220 5.220 4.301 0.919 RESID 134 (E): C 178.385 178.385 179.107 -0.722 RESID 134 (E): CA 57.592 57.592 59.458 -1.866 RESID 134 (E): CB 26.590 26.590 28.262 -1.672 RESID 134 (E): H 10.707 10.707 8.967 1.740 RESID 135 (T): N 113.016 113.016 110.018 2.998 RESID 135 (T): HA 4.182 4.182 4.251 -0.069 RESID 135 (T): C 176.460 176.460 175.951 0.509 RESID 135 (T): CA 64.752 64.752 64.710 0.042 RESID 135 (T): CB 69.248 69.248 69.027 0.221 RESID 135 (T): H 8.168 8.168 8.045 0.123 RESID 136 (E): N 118.978 118.978 121.571 -2.593 RESID 136 (E): HA 4.564 4.564 4.484 0.080 RESID 136 (E): C 178.370 178.370 178.580 -0.210 RESID 136 (E): CA 56.913 56.913 58.045 -1.132 RESID 136 (E): CB 32.100 32.100 30.729 1.371 RESID 136 (E): H 7.680 7.680 7.722 -0.042 RESID 137 (S): N 116.501 116.501 115.917 0.584 RESID 137 (S): HA 4.033 4.033 4.222 -0.189 RESID 137 (S): C 175.670 175.670 176.717 -1.047 RESID 137 (S): CA 62.330 62.330 61.813 0.517 RESID 137 (S): CB 61.380 61.380 63.049 -1.669 RESID 137 (S): H 8.824 8.824 8.610 0.214 RESID 138 (N): N 123.517 123.517 120.698 2.819 RESID 138 (N): HA 4.591 4.591 4.733 -0.142 RESID 138 (N): C 175.700 175.700 175.597 0.103 RESID 138 (N): CA 57.486 57.486 56.710 0.776 RESID 138 (N): CB 34.253 34.253 35.977 -1.724 RESID 138 (N): H 8.564 8.564 8.136 0.428 RESID 139 (P): HA 4.455 4.455 4.404 0.051 RESID 139 (P): C 180.033 180.033 178.566 1.467 RESID 139 (P): CA 65.610 65.610 65.420 0.190 RESID 139 (P): CB 30.536 30.536 31.392 -0.856 RESID 140 (W): N 119.700 119.700 121.669 -1.969 RESID 140 (W): HA 4.333 4.333 4.423 -0.090 RESID 140 (W): C 179.195 179.195 177.690 1.505 RESID 140 (W): CA 62.180 62.180 62.123 0.057 RESID 140 (W): CB 30.751 30.751 29.540 1.211 RESID 140 (W): H 7.057 7.057 7.569 -0.512 RESID 141 (V): N 122.879 122.879 119.173 3.706 RESID 141 (V): HA 3.736 3.736 3.666 0.070 RESID 141 (V): C 177.416 177.416 178.506 -1.090 RESID 141 (V): CA 66.716 66.716 66.908 -0.192 RESID 141 (V): CB 31.432 31.432 31.398 0.034 RESID 141 (V): H 9.629 9.629 8.775 0.854 RESID 142 (E): N 119.965 119.965 120.460 -0.495 RESID 142 (E): HA 3.732 3.732 3.919 -0.187 RESID 142 (E): C 178.800 178.800 178.328 0.472 RESID 142 (E): CA 59.332 59.332 59.862 -0.530 RESID 142 (E): CB 29.560 29.560 29.830 -0.270 RESID 142 (E): H 8.551 8.551 8.257 0.294 RESID 143 (H): N 115.364 115.364 119.567 -4.203 RESID 143 (H): HA 4.290 4.290 4.202 0.088 RESID 143 (H): C 177.840 177.840 176.801 1.039 RESID 143 (H): CA 59.363 59.363 59.629 -0.266 RESID 143 (H): CB 29.362 29.362 29.848 -0.486 RESID 143 (H): H 7.380 7.380 7.947 -0.567 RESID 144 (W): N 126.680 126.680 121.131 5.549 RESID 144 (W): HA 3.334 3.334 3.851 -0.517 RESID 144 (W): C 178.200 178.200 178.455 -0.255 RESID 144 (W): CA 62.960 62.960 60.784 2.176 RESID 144 (W): CB 28.525 28.525 28.390 0.135 RESID 144 (W): H 9.215 9.215 8.546 0.669 RESID 145 (G): N 100.130 100.130 105.431 -5.301 RESID 145 (G): C 177.391 177.391 175.308 2.083 RESID 145 (G): CA 46.760 46.760 47.307 -0.547 RESID 145 (G): H 8.834 8.834 8.500 0.334 RESID 146 (T): N 110.831 110.831 114.074 -3.243 RESID 146 (T): HA 4.319 4.319 4.029 0.290 RESID 146 (T): C 175.574 175.574 175.633 -0.059 RESID 146 (T): CA 63.260 63.260 63.989 -0.729 RESID 146 (T): CB 69.660 69.660 68.338 1.322 RESID 146 (T): H 7.594 7.594 7.386 0.208 RESID 147 (L): N 120.678 120.678 119.506 1.172 RESID 147 (L): HA 4.058 4.058 4.065 -0.007 RESID 147 (L): C 177.176 177.176 176.322 0.854 RESID 147 (L): CA 54.314 54.314 55.298 -0.984 RESID 147 (L): CB 41.228 41.228 41.260 -0.032 RESID 147 (L): H 7.458 7.458 7.365 0.093 RESID 148 (L): N 117.062 117.062 118.318 -1.256 RESID 148 (L): HA 3.718 3.718 3.845 -0.127 RESID 148 (L): C 175.570 175.570 176.440 -0.870 RESID 148 (L): CA 53.951 53.951 54.014 -0.063 RESID 148 (L): CB 39.600 39.600 41.341 -1.741 RESID 148 (L): H 6.482 6.482 6.913 -0.431 N HA C CA CB H RESID 3 (E): 3.481 -0.126 -0.898 0.318 -0.307 0.224 RESID 4 (I): -4.503 0.238 0.493 -0.231 3.427 -0.311 RESID 5 (G): 4.753 ----- -1.645 0.350 ----- 0.522 RESID 6 (I): 0.697 0.163 -0.573 -0.618 -1.594 -0.154 RESID 7 (F): -0.541 -0.731 -0.209 1.867 0.994 -0.660 RESID 8 (V): 3.082 0.001 -0.865 1.405 -0.066 0.116 RESID 9 (G): -3.420 ----- -0.139 -0.159 ----- 0.478 RESID 12 (Y): ----- 0.640 1.083 -2.771 0.465 ----- RESID 13 (G): 1.631 ----- 1.662 0.753 ----- -0.167 RESID 17 (L): ----- 0.365 1.645 0.391 -0.341 ----- RESID 18 (V): -0.850 -0.275 0.546 0.860 0.449 -0.079 RESID 19 (A): 0.263 -0.132 -1.336 -0.004 1.953 -0.521 RESID 20 (E): 0.734 0.012 1.524 0.605 -0.041 0.691 RESID 21 (E): 1.781 -0.024 0.566 0.142 0.238 0.716 RESID 22 (A): -1.556 -0.007 -0.580 -0.963 -0.451 -0.411 RESID 23 (E): -0.423 -0.615 -0.193 0.496 -0.580 0.049 RESID 24 (A): 0.143 -0.085 1.198 0.436 -0.591 -0.135 RESID 25 (I): 0.833 -0.071 0.519 -0.857 0.795 -0.705 RESID 26 (L): -1.572 0.042 0.139 -0.445 -0.038 -0.159 RESID 27 (T): 1.785 0.276 2.649 -0.709 -0.100 0.404 RESID 28 (A): 3.731 0.058 -0.205 0.732 -0.592 -0.066 RESID 29 (Q): -0.779 -0.061 -0.331 -0.024 -0.334 -0.961 RESID 30 (G): -0.895 ----- 1.796 -0.094 ----- 0.168 RESID 31 (H): 2.487 -0.091 0.991 1.425 -0.438 -0.560 RESID 32 (K): -0.986 0.310 -0.315 -0.173 1.165 -0.100 RESID 33 (A): 0.992 0.157 -0.983 -0.819 0.207 0.864 RESID 34 (T): 0.685 -0.222 -1.335 0.602 -0.746 -0.894 RESID 35 (V): 3.531 -0.317 -0.719 0.090 -0.012 0.058 RESID 36 (F): 0.535 -0.164 -0.261 1.043 -0.189 -0.046 RESID 37 (E): -0.525 0.130 -0.463 -0.612 0.787 -0.319 RESID 38 (D): -1.801 0.374 -0.737 0.215 0.143 1.470 RESID 39 (P): ----- 0.243 0.065 -0.958 1.431 ----- RESID 40 (E): -3.323 0.216 0.391 -1.084 2.183 0.525 RESID 41 (L): -1.029 -0.280 0.569 0.490 -0.242 0.316 RESID 42 (S): -3.160 -0.219 1.231 0.738 -0.688 -0.061 RESID 43 (D): -1.163 -0.259 -0.308 1.234 1.606 -0.153 RESID 44 (W): -2.702 -0.165 -0.456 0.358 -0.068 -0.083 RESID 45 (L): -6.609 0.119 0.512 -0.591 -0.061 -0.873 RESID 46 (P): ----- 0.303 -0.601 -0.122 0.554 ----- RESID 47 (Y): -0.760 -0.577 -1.930 2.001 0.333 0.009 RESID 48 (Q): -3.454 0.001 -1.643 -0.316 2.248 -0.236 RESID 49 (D): 2.830 -0.006 0.476 -1.821 -0.259 -0.546 RESID 50 (K): 4.570 0.093 -1.786 -0.554 -2.674 0.254 RESID 51 (Y): 2.448 0.310 -0.295 0.918 1.354 -0.020 RESID 52 (V): -2.035 0.604 -0.083 -1.646 0.944 0.327 RESID 53 (L): -0.197 -0.349 0.616 -0.745 -1.288 -0.046 RESID 54 (V): -0.024 -0.169 -0.524 0.395 -0.549 -0.476 RESID 55 (V): -1.360 0.275 0.657 -0.656 -0.511 -0.253 RESID 56 (T): -4.095 0.909 -0.249 -1.445 0.006 -0.158 RESID 57 (S): ----- 0.232 ----- 0.276 -0.434 -0.594 RESID 58 (T): ----- ----- ----- ----- ----- -0.426 RESID 59 (T): ----- 0.778 ----- -4.825 3.983 1.321 RESID 60 (G): ----- ----- ----- 0.717 ----- ----- RESID 61 (Q): ----- 0.173 -0.557 -0.079 2.811 ----- RESID 62 (G): -0.325 ----- -0.513 0.375 ----- 0.202 RESID 63 (D): -0.872 -0.103 ----- 1.366 -1.059 -1.104 RESID 64 (L): ----- -0.189 ----- 1.654 -2.617 0.435 RESID 65 (P): ----- -0.104 ----- -0.334 -0.117 ----- RESID 66 (D): -1.710 -0.121 ----- 1.192 -0.078 -0.131 RESID 67 (S): ----- -0.117 0.637 0.295 -0.374 ----- RESID 68 (I): -0.856 0.679 -1.968 -0.701 3.673 0.167 RESID 69 (V): 2.702 0.097 -0.461 -1.090 0.617 -1.300 RESID 70 (P): ----- -0.018 2.027 0.415 -0.545 ----- RESID 71 (L): -1.399 -0.155 -1.873 0.145 -0.115 0.212 RESID 72 (F): -0.075 -0.213 -1.153 0.087 0.934 -0.828 RESID 73 (Q): -0.858 -0.291 -0.856 -0.737 -0.001 0.309 RESID 74 (G): -1.087 ----- -0.529 0.511 ----- -0.125 RESID 75 (I): 0.797 -0.303 1.555 0.425 0.516 0.046 RESID 76 (K): 1.175 -0.475 -0.320 0.517 0.398 0.129 RESID 77 (D): -2.321 -0.126 0.965 0.471 -0.673 0.284 RESID 78 (S): -3.189 0.295 -0.188 -0.086 0.502 0.308 RESID 79 (L): 0.109 0.360 -2.863 -2.493 -2.991 -0.526 RESID 80 (G): 1.869 ----- 0.111 -0.327 ----- -0.854 RESID 81 (F): 1.133 0.341 1.853 -0.072 -1.298 0.675 RESID 82 (Q): 3.825 0.120 -1.225 1.835 2.014 1.999 RESID 83 (P): ----- 0.040 1.415 -0.986 -0.555 ----- RESID 84 (N): 1.111 -0.066 -0.321 -0.545 -0.856 0.555 RESID 85 (L): 1.808 -0.419 0.451 1.122 -1.056 -0.418 RESID 86 (R): 4.771 0.801 0.834 0.139 -1.639 -0.565 RESID 87 (Y): -1.358 1.143 -0.443 -1.369 3.410 0.018 RESID 88 (G): 1.916 ----- 1.372 1.081 ----- 0.185 RESID 89 (V): 1.830 0.091 -0.974 0.415 0.946 -0.622 RESID 90 (I): 1.032 -0.041 -0.826 0.466 0.725 -0.049 RESID 91 (A): -0.807 -0.074 -1.823 -0.802 1.162 0.405 RESID 92 (L): ----- -0.117 0.776 0.790 -2.824 ----- RESID 93 (G): 2.675 ----- 0.259 0.076 ----- -0.059 RESID 94 (D): -1.606 -0.039 -0.228 1.209 1.447 -0.245 RESID 95 (S): 0.382 -0.492 -0.259 0.404 -1.240 -0.592 RESID 96 (S): 2.207 -0.006 -1.197 0.208 -0.320 1.013 RESID 97 (Y): 1.154 0.367 0.471 -2.210 0.405 -0.158 RESID 98 (V): -1.768 0.090 -0.237 0.444 -0.437 -0.250 RESID 99 (N): 2.472 0.107 -1.367 -1.524 0.623 -0.342 RESID 100 (F): 0.763 0.475 -0.988 -3.257 1.880 -0.383 RESID 101 (C): ----- -0.706 ----- 5.388 -1.250 1.445 RESID 102 (N): ----- -0.131 ----- 0.555 -0.131 -0.382 RESID 103 (G): ----- ----- -0.122 0.201 ----- ----- RESID 104 (G): -3.014 ----- -1.628 1.298 ----- -0.528 RESID 105 (K): -1.604 -0.056 0.780 0.412 -0.369 0.217 RESID 106 (Q): 1.442 -0.062 0.933 0.378 0.326 0.065 RESID 107 (F): 3.523 -0.057 0.546 0.342 0.520 0.240 RESID 108 (D): -3.390 -0.233 -1.121 0.696 3.082 0.061 RESID 109 (A): -3.861 -0.059 0.701 0.234 -0.268 0.180 RESID 110 (L): 0.351 0.223 -1.151 0.062 0.741 0.175 RESID 111 (L): -0.390 -0.378 0.270 0.560 -2.621 0.367 RESID 112 (Q): 2.317 0.018 3.164 1.450 1.039 0.643 RESID 113 (E): 5.533 0.024 0.714 1.142 -0.294 0.414 RESID 114 (Q): -1.480 0.225 -2.425 -1.020 -5.077 -0.093 RESID 115 (S): -0.720 -0.260 -1.655 1.930 -3.186 -0.073 RESID 116 (A): -4.808 0.555 0.335 -0.877 1.083 0.281 RESID 117 (Q): -0.714 0.006 -2.232 -0.645 -0.287 -0.094 RESID 118 (R): 8.005 -1.705 1.465 1.510 -3.206 0.094 RESID 119 (V): 11.112 -0.138 1.297 1.533 -1.247 0.769 RESID 120 (G): 8.706 ----- -1.682 -0.885 ----- 0.525 RESID 121 (E): -2.063 0.437 0.325 -2.923 1.284 0.054 RESID 122 (M): 0.292 -0.294 -0.037 1.956 0.899 0.422 RESID 123 (L): 6.595 -0.064 -0.963 0.573 -1.762 0.121 RESID 124 (L): 1.039 0.329 0.293 0.411 -1.427 0.130 RESID 125 (I): -0.440 -0.094 -0.371 0.443 -1.101 0.425 RESID 126 (D): -0.996 -0.441 0.103 -0.302 -0.677 0.492 RESID 127 (A): 0.099 -0.132 -0.343 -0.340 -0.237 0.530 RESID 128 (S): -1.200 -0.066 -0.634 0.163 -0.310 0.084 RESID 129 (E): 0.658 -0.044 -0.104 -0.560 0.046 -0.309 RESID 130 (N): -2.257 0.044 -1.999 -0.587 -0.167 -0.231 RESID 131 (P): ----- 0.076 0.223 -0.433 0.617 ----- RESID 132 (E): 0.492 0.170 -1.039 0.035 0.385 -0.430 RESID 133 (P): ----- -0.186 -0.585 0.024 0.101 ----- RESID 134 (E): 5.257 0.919 -0.722 -1.866 -1.672 1.740 RESID 135 (T): 2.998 -0.069 0.509 0.042 0.221 0.123 RESID 136 (E): -2.593 0.080 -0.210 -1.132 1.371 -0.042 RESID 137 (S): 0.584 -0.189 -1.047 0.517 -1.669 0.214 RESID 138 (N): 2.819 -0.142 0.103 0.776 -1.724 0.428 RESID 139 (P): ----- 0.051 1.467 0.190 -0.856 ----- RESID 140 (W): -1.969 -0.090 1.505 0.057 1.211 -0.512 RESID 141 (V): 3.706 0.070 -1.090 -0.192 0.034 0.854 RESID 142 (E): -0.495 -0.187 0.472 -0.530 -0.270 0.294 RESID 143 (H): -4.203 0.088 1.039 -0.266 -0.486 -0.567 RESID 144 (W): 5.549 -0.517 -0.255 2.176 0.135 0.669 RESID 145 (G): -5.301 ----- 2.083 -0.547 ----- 0.334 RESID 146 (T): -3.243 0.290 -0.059 -0.729 1.322 0.208 RESID 147 (L): 1.172 -0.007 0.854 -0.984 -0.032 0.093 RESID 148 (L): -1.256 -0.127 -0.870 -0.063 -1.741 -0.431 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 120 Average Difference: -0.292 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 154 Average Difference: -0.021 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 132 Average Difference: 0.109 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 141 Average Difference: -0.033 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 127 Average Difference: 0.021 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 126 Average Difference: -0.045 +/- 0.540 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.740 -0.511 RESID 2 (A): C 173.315 173.315 174.566 -1.251 RESID 2 (A): CA 51.580 51.580 51.802 -0.222 RESID 2 (A): CB 20.223 20.223 22.577 -2.354 RESID 3 (E): N 121.874 121.874 119.645 2.229 RESID 3 (E): HA 5.274 5.274 5.433 -0.159 RESID 3 (E): C 174.545 174.545 175.192 -0.647 RESID 3 (E): CA 55.850 55.850 55.319 0.531 RESID 3 (E): CB 31.720 31.720 32.341 -0.621 RESID 3 (E): H 8.696 8.696 8.507 0.189 RESID 4 (I): N 120.672 120.672 125.152 -4.480 RESID 4 (I): HA 5.109 5.109 4.779 0.330 RESID 4 (I): C 175.463 175.463 174.992 0.471 RESID 4 (I): CA 59.833 59.833 60.103 -0.270 RESID 4 (I): CB 43.670 43.670 39.974 3.696 RESID 4 (I): H 8.860 8.860 9.091 -0.231 RESID 5 (G): N 119.310 119.310 114.940 4.370 RESID 5 (G): C 171.260 171.260 172.992 -1.732 RESID 5 (G): CA 43.820 43.820 43.715 0.105 RESID 5 (G): H 8.469 8.469 8.003 0.466 RESID 6 (I): N 126.915 126.915 126.374 0.541 RESID 6 (I): HA 5.190 5.190 5.074 0.116 RESID 6 (I): C 173.901 173.901 174.528 -0.627 RESID 6 (I): CA 60.000 60.000 60.664 -0.664 RESID 6 (I): CB 38.000 38.000 39.751 -1.751 RESID 6 (I): H 9.056 9.056 9.320 -0.264 RESID 7 (F): N 127.354 127.354 127.710 -0.356 RESID 7 (F): HA 4.512 4.512 5.220 -0.708 RESID 7 (F): C 174.230 174.230 174.711 -0.481 RESID 7 (F): CA 58.410 58.410 56.422 1.988 RESID 7 (F): CB 41.728 41.728 40.563 1.165 RESID 7 (F): H 8.960 8.960 9.655 -0.695 RESID 8 (V): N 127.270 127.270 124.730 2.540 RESID 8 (V): HA 5.060 5.060 4.875 0.185 RESID 8 (V): C 175.450 175.450 174.796 0.654 RESID 8 (V): CA 61.200 61.200 60.499 0.701 RESID 8 (V): CB 34.437 34.437 33.507 0.930 RESID 8 (V): H 8.581 8.581 7.983 0.598 RESID 9 (G): N 115.000 115.000 115.390 -0.390 RESID 9 (G): C 173.150 173.150 172.772 0.378 RESID 9 (G): CA 45.000 45.000 44.441 0.559 RESID 9 (G): H 9.393 9.393 9.037 0.356 RESID 12 (Y): HA 4.695 4.695 4.780 -0.085 RESID 12 (Y): C 176.560 176.560 176.606 -0.046 RESID 12 (Y): CA 57.750 57.750 56.932 0.818 RESID 12 (Y): CB 38.000 38.000 40.513 -2.513 RESID 13 (G): N 109.870 109.870 109.287 0.583 RESID 13 (G): C 175.930 175.930 175.121 0.809 RESID 13 (G): CA 46.000 46.000 47.002 -1.002 RESID 13 (G): H 8.500 8.500 9.013 -0.513 RESID 17 (L): HA 4.230 4.230 4.522 -0.292 RESID 17 (L): C 179.210 179.210 176.850 2.360 RESID 17 (L): CA 58.400 58.400 56.300 2.100 RESID 17 (L): CB 41.300 41.300 43.119 -1.819 RESID 18 (V): N 117.231 117.231 121.987 -4.756 RESID 18 (V): HA 3.323 3.323 3.667 -0.344 RESID 18 (V): C 178.460 178.460 177.812 0.648 RESID 18 (V): CA 66.866 66.866 66.595 0.271 RESID 18 (V): CB 31.460 31.460 30.971 0.488 RESID 18 (V): H 7.645 7.645 7.623 0.022 RESID 19 (A): N 121.820 121.820 121.617 0.203 RESID 19 (A): HA 3.816 3.816 3.932 -0.116 RESID 19 (A): C 178.180 178.180 179.476 -1.296 RESID 19 (A): CA 55.576 55.576 55.565 0.011 RESID 19 (A): CB 20.000 20.000 18.028 1.972 RESID 19 (A): H 8.010 8.010 8.592 -0.582 RESID 20 (E): N 118.960 118.960 118.205 0.755 RESID 20 (E): HA 4.016 4.016 4.003 0.013 RESID 20 (E): C 180.950 180.950 179.427 1.523 RESID 20 (E): CA 59.666 59.666 59.309 0.357 RESID 20 (E): CB 29.300 29.300 29.328 -0.028 RESID 20 (E): H 8.700 8.700 7.999 0.701 RESID 21 (E): N 121.371 121.371 119.812 1.559 RESID 21 (E): HA 4.044 4.044 4.117 -0.073 RESID 21 (E): C 179.419 179.419 178.884 0.535 RESID 21 (E): CA 59.310 59.310 59.215 0.095 RESID 21 (E): CB 29.561 29.561 29.351 0.210 RESID 21 (E): H 8.632 8.632 7.895 0.737 RESID 22 (A): N 121.329 121.329 122.979 -1.650 RESID 22 (A): HA 4.058 4.058 4.078 -0.020 RESID 22 (A): C 178.823 178.823 179.372 -0.549 RESID 22 (A): CA 54.677 54.677 55.607 -0.930 RESID 22 (A): CB 17.643 17.643 18.165 -0.522 RESID 22 (A): H 8.182 8.182 8.635 -0.453 RESID 23 (E): N 119.035 119.035 119.173 -0.138 RESID 23 (E): HA 3.404 3.404 3.993 -0.589 RESID 23 (E): C 178.375 178.375 178.565 -0.190 RESID 23 (E): CA 60.308 60.308 59.752 0.556 RESID 23 (E): CB 28.930 28.930 29.628 -0.698 RESID 23 (E): H 8.387 8.387 8.494 -0.107 RESID 24 (A): N 122.207 122.207 121.795 0.412 RESID 24 (A): HA 4.030 4.030 4.115 -0.085 RESID 24 (A): C 181.132 181.132 179.868 1.264 RESID 24 (A): CA 55.487 55.487 55.096 0.391 RESID 24 (A): CB 18.000 18.000 18.654 -0.654 RESID 24 (A): H 7.535 7.535 7.556 -0.021 RESID 25 (I): N 121.059 121.059 120.206 0.853 RESID 25 (I): HA 3.664 3.664 3.732 -0.068 RESID 25 (I): C 178.419 178.419 177.948 0.471 RESID 25 (I): CA 65.108 65.108 66.007 -0.899 RESID 25 (I): CB 38.963 38.963 38.141 0.822 RESID 25 (I): H 7.800 7.800 8.545 -0.745 RESID 26 (L): N 119.307 119.307 120.487 -1.180 RESID 26 (L): HA 4.176 4.176 4.171 0.005 RESID 26 (L): C 179.863 179.863 179.657 0.206 RESID 26 (L): CA 57.946 57.946 58.278 -0.332 RESID 26 (L): CB 41.140 41.140 41.252 -0.112 RESID 26 (L): H 8.509 8.509 8.626 -0.117 RESID 27 (T): N 117.830 117.830 116.224 1.606 RESID 27 (T): HA 4.524 4.524 4.361 0.163 RESID 27 (T): C 179.027 179.027 176.286 2.741 RESID 27 (T): CA 66.000 66.000 66.588 -0.588 RESID 27 (T): CB 68.600 68.600 68.558 0.042 RESID 27 (T): H 8.796 8.796 8.390 0.406 RESID 28 (A): N 126.313 126.313 122.293 4.020 RESID 28 (A): HA 4.205 4.205 4.162 0.043 RESID 28 (A): C 179.360 179.360 179.712 -0.352 RESID 28 (A): CA 55.000 55.000 54.340 0.660 RESID 28 (A): CB 17.650 17.650 18.298 -0.648 RESID 28 (A): H 7.832 7.832 7.922 -0.090 RESID 29 (Q): N 115.527 115.527 115.268 0.259 RESID 29 (Q): HA 4.127 4.127 4.160 -0.033 RESID 29 (Q): C 176.547 176.547 177.057 -0.510 RESID 29 (Q): CA 56.563 56.563 57.068 -0.505 RESID 29 (Q): CB 29.410 29.410 29.639 -0.229 RESID 29 (Q): H 7.353 7.353 8.478 -1.125 RESID 30 (G): N 105.961 105.961 106.042 -0.081 RESID 30 (G): C 174.785 174.785 173.081 1.704 RESID 30 (G): CA 44.500 44.500 44.675 -0.175 RESID 30 (G): H 7.923 7.923 7.588 0.335 RESID 31 (H): N 119.471 119.471 117.105 2.366 RESID 31 (H): HA 4.835 4.835 4.948 -0.113 RESID 31 (H): C 174.665 174.665 173.262 1.403 RESID 31 (H): CA 55.842 55.842 54.400 1.442 RESID 31 (H): CB 32.000 32.000 32.762 -0.762 RESID 31 (H): H 7.558 7.558 8.091 -0.533 RESID 32 (K): N 121.854 121.854 121.864 -0.010 RESID 32 (K): HA 4.723 4.723 4.565 0.158 RESID 32 (K): C 174.466 174.466 174.764 -0.298 RESID 32 (K): CA 54.865 54.865 54.671 0.194 RESID 32 (K): CB 32.960 32.960 31.756 1.204 RESID 32 (K): H 8.665 8.665 8.761 -0.096 RESID 33 (A): N 130.188 130.188 129.267 0.921 RESID 33 (A): HA 5.818 5.818 5.641 0.177 RESID 33 (A): C 175.567 175.567 176.824 -1.257 RESID 33 (A): CA 49.976 49.976 50.602 -0.626 RESID 33 (A): CB 22.297 22.297 21.421 0.876 RESID 33 (A): H 8.837 8.837 7.978 0.859 RESID 34 (T): N 117.164 117.164 117.902 -0.738 RESID 34 (T): HA 4.359 4.359 4.717 -0.358 RESID 34 (T): C 171.315 171.315 173.097 -1.782 RESID 34 (T): CA 61.840 61.840 61.565 0.275 RESID 34 (T): CB 71.800 71.800 72.640 -0.840 RESID 34 (T): H 7.826 7.826 8.840 -1.014 RESID 35 (V): N 126.650 126.650 125.142 1.508 RESID 35 (V): HA 4.183 4.183 4.368 -0.185 RESID 35 (V): C 174.675 174.675 175.321 -0.646 RESID 35 (V): CA 61.928 61.928 62.226 -0.298 RESID 35 (V): CB 32.650 32.650 32.170 0.480 RESID 35 (V): H 8.496 8.496 8.731 -0.235 RESID 36 (F): N 127.630 127.630 127.386 0.244 RESID 36 (F): HA 4.551 4.551 4.692 -0.141 RESID 36 (F): C 174.347 174.347 174.536 -0.189 RESID 36 (F): CA 57.482 57.482 56.553 0.929 RESID 36 (F): CB 40.165 40.165 40.752 -0.587 RESID 36 (F): H 9.164 9.164 9.225 -0.061 RESID 37 (E): N 123.516 123.516 124.143 -0.627 RESID 37 (E): HA 4.470 4.470 4.433 0.037 RESID 37 (E): C 175.954 175.954 176.126 -0.172 RESID 37 (E): CA 55.719 55.719 56.044 -0.325 RESID 37 (E): CB 31.460 31.460 30.858 0.602 RESID 37 (E): H 8.455 8.455 8.677 -0.222 RESID 38 (D): N 120.395 120.395 122.732 -2.337 RESID 38 (D): HA 4.833 4.833 4.400 0.433 RESID 38 (D): C 173.920 173.920 174.674 -0.754 RESID 38 (D): CA 54.477 54.477 54.262 0.215 RESID 38 (D): CB 40.604 40.604 40.594 0.010 RESID 38 (D): H 9.602 9.602 8.761 0.841 RESID 39 (P): HA 4.680 4.680 4.478 0.202 RESID 39 (P): C 176.274 176.274 176.284 -0.010 RESID 39 (P): CA 62.984 62.984 63.523 -0.539 RESID 39 (P): CB 34.400 34.400 33.311 1.089 RESID 40 (E): N 119.026 119.026 121.011 -1.985 RESID 40 (E): HA 4.728 4.728 4.534 0.194 RESID 40 (E): C 177.827 177.827 177.689 0.138 RESID 40 (E): CA 53.970 53.970 55.260 -1.290 RESID 40 (E): CB 33.400 33.400 31.139 2.261 RESID 40 (E): H 9.178 9.178 8.397 0.781 RESID 41 (L): N 123.708 123.708 124.615 -0.907 RESID 41 (L): HA 3.894 3.894 4.229 -0.335 RESID 41 (L): C 178.730 178.730 178.235 0.495 RESID 41 (L): CA 58.407 58.407 57.666 0.741 RESID 41 (L): CB 41.653 41.653 41.824 -0.171 RESID 41 (L): H 9.160 9.160 8.825 0.335 RESID 42 (S): N 110.500 110.500 114.634 -4.134 RESID 42 (S): HA 4.010 4.010 4.292 -0.282 RESID 42 (S): C 176.300 176.300 175.115 1.185 RESID 42 (S): CA 61.600 61.600 60.862 0.738 RESID 42 (S): CB 62.140 62.140 62.813 -0.673 RESID 42 (S): H 8.415 8.415 8.600 -0.185 RESID 43 (D): N 119.770 119.770 120.670 -0.900 RESID 43 (D): HA 4.457 4.457 4.666 -0.209 RESID 43 (D): C 176.150 176.150 176.166 -0.016 RESID 43 (D): CA 56.750 56.750 55.757 0.993 RESID 43 (D): CB 42.700 42.700 41.068 1.633 RESID 43 (D): H 7.690 7.690 8.006 -0.316 RESID 44 (W): N 118.500 118.500 120.795 -2.295 RESID 44 (W): HA 4.210 4.210 4.521 -0.311 RESID 44 (W): C 177.150 177.150 177.958 -0.808 RESID 44 (W): CA 59.387 59.387 58.255 1.132 RESID 44 (W): CB 30.310 30.310 30.168 0.142 RESID 44 (W): H 7.464 7.464 7.323 0.141 RESID 45 (L): N 114.100 114.100 121.211 -7.111 RESID 45 (L): HA 4.175 4.175 4.114 0.061 RESID 45 (L): C 176.300 176.300 175.806 0.494 RESID 45 (L): CA 59.560 59.560 60.200 -0.640 RESID 45 (L): CB 39.220 39.220 39.293 -0.073 RESID 45 (L): H 7.550 7.550 8.518 -0.968 RESID 46 (P): HA 4.380 4.380 4.083 0.297 RESID 46 (P): C 176.799 176.799 177.507 -0.708 RESID 46 (P): CA 65.287 65.287 65.154 0.133 RESID 46 (P): CB 31.600 31.600 31.077 0.523 RESID 47 (Y): N 113.790 113.790 114.331 -0.541 RESID 47 (Y): HA 4.120 4.120 4.593 -0.473 RESID 47 (Y): C 175.730 175.730 177.546 -1.816 RESID 47 (Y): CA 59.200 59.200 57.281 1.919 RESID 47 (Y): CB 38.016 38.016 37.459 0.557 RESID 47 (Y): H 8.291 8.291 8.139 0.152 RESID 48 (Q): N 116.524 116.524 120.232 -3.708 RESID 48 (Q): HA 3.885 3.885 4.007 -0.122 RESID 48 (Q): C 174.381 174.381 175.796 -1.415 RESID 48 (Q): CA 59.826 59.826 59.376 0.450 RESID 48 (Q): CB 31.000 31.000 29.140 1.860 RESID 48 (Q): H 7.300 7.300 7.519 -0.219 RESID 49 (D): N 114.657 114.657 111.433 3.224 RESID 49 (D): HA 4.687 4.687 4.906 -0.219 RESID 49 (D): C 176.307 176.307 175.529 0.778 RESID 49 (D): CA 51.735 51.735 53.237 -1.502 RESID 49 (D): CB 40.200 40.200 40.425 -0.225 RESID 49 (D): H 7.854 7.854 8.259 -0.405 RESID 50 (K): N 123.514 123.514 119.100 4.414 RESID 50 (K): HA 4.590 4.590 4.521 0.069 RESID 50 (K): C 172.964 172.964 174.752 -1.788 RESID 50 (K): CA 54.693 54.693 55.237 -0.544 RESID 50 (K): CB 33.500 33.500 36.203 -2.703 RESID 50 (K): H 7.833 7.833 7.640 0.193 RESID 51 (Y): N 118.375 118.375 115.543 2.832 RESID 51 (Y): HA 6.055 6.055 5.750 0.305 RESID 51 (Y): C 175.875 175.875 175.978 -0.103 RESID 51 (Y): CA 56.421 56.421 55.565 0.856 RESID 51 (Y): CB 42.477 42.477 41.004 1.473 RESID 51 (Y): H 7.745 7.745 7.825 -0.080 RESID 52 (V): N 112.527 112.527 114.783 -2.256 RESID 52 (V): HA 5.500 5.500 4.878 0.622 RESID 52 (V): C 173.910 173.910 174.081 -0.171 RESID 52 (V): CA 58.696 58.696 60.767 -2.071 RESID 52 (V): CB 36.492 36.492 35.214 1.278 RESID 52 (V): H 8.673 8.673 8.397 0.276 RESID 53 (L): N 124.294 124.294 123.105 1.189 RESID 53 (L): HA 4.900 4.900 5.223 -0.323 RESID 53 (L): C 175.070 175.070 174.517 0.553 RESID 53 (L): CA 52.566 52.566 53.663 -1.097 RESID 53 (L): CB 45.230 45.230 46.483 -1.253 RESID 53 (L): H 9.137 9.137 9.143 -0.006 RESID 54 (V): N 127.850 127.850 127.049 0.801 RESID 54 (V): HA 4.510 4.510 4.712 -0.202 RESID 54 (V): C 174.030 174.030 174.428 -0.398 RESID 54 (V): CA 61.825 61.825 60.990 0.835 RESID 54 (V): CB 32.691 32.691 33.091 -0.400 RESID 54 (V): H 8.619 8.619 9.083 -0.464 RESID 55 (V): N 127.181 127.181 128.439 -1.258 RESID 55 (V): HA 5.085 5.085 4.721 0.364 RESID 55 (V): C 174.942 174.942 174.445 0.497 RESID 55 (V): CA 60.069 60.069 60.849 -0.779 RESID 55 (V): CB 33.222 33.222 33.647 -0.424 RESID 55 (V): H 8.578 8.578 8.819 -0.241 RESID 56 (T): N 117.420 117.420 122.235 -4.815 RESID 56 (T): HA 5.590 5.590 4.731 0.859 RESID 56 (T): C 172.640 172.640 172.343 0.297 RESID 56 (T): CA 59.359 59.359 61.158 -1.799 RESID 56 (T): CB 70.715 70.715 70.777 -0.062 RESID 56 (T): H 8.710 8.710 8.949 -0.239 RESID 57 (S): HA 5.250 5.250 5.244 0.006 RESID 57 (S): CA 57.730 57.730 56.576 1.154 RESID 57 (S): CB 64.500 64.500 65.804 -1.304 RESID 57 (S): H 8.075 8.075 8.362 -0.287 RESID 58 (T): H 7.900 7.900 8.800 -0.900 RESID 59 (T): HA 4.900 4.900 4.283 0.617 RESID 59 (T): CA 61.200 61.200 64.712 -3.512 RESID 59 (T): CB 73.400 73.400 69.306 4.093 RESID 59 (T): H 9.230 9.230 7.923 1.307 RESID 60 (G): CA 46.500 46.500 44.842 1.658 RESID 61 (Q): HA 4.406 4.406 4.231 0.175 RESID 61 (Q): C 175.950 175.950 176.007 -0.057 RESID 61 (Q): CA 55.350 55.350 55.613 -0.263 RESID 61 (Q): CB 29.160 29.160 26.490 2.670 RESID 62 (G): N 108.420 108.420 108.325 0.095 RESID 62 (G): C 173.134 173.134 173.752 -0.618 RESID 62 (G): CA 45.784 45.784 45.310 0.474 RESID 62 (G): H 8.073 8.073 8.145 -0.072 RESID 63 (D): N 118.400 118.400 118.503 -0.103 RESID 63 (D): HA 4.780 4.780 4.720 0.060 RESID 63 (D): CA 53.296 53.296 52.526 0.770 RESID 63 (D): CB 42.740 42.740 42.771 -0.031 RESID 63 (D): H 7.248 7.248 7.921 -0.673 RESID 64 (L): HA 4.400 4.400 4.606 -0.206 RESID 64 (L): CA 53.150 53.150 51.459 1.691 RESID 64 (L): CB 41.687 41.687 43.217 -1.530 RESID 64 (L): H 8.445 8.445 8.057 0.388 RESID 65 (P): HA 4.293 4.293 4.488 -0.195 RESID 65 (P): CA 62.344 62.344 62.197 0.147 RESID 65 (P): CB 32.480 32.480 32.654 -0.174 RESID 66 (D): N 121.200 121.200 120.206 0.994 RESID 66 (D): HA 4.260 4.260 4.361 -0.101 RESID 66 (D): CA 57.630 57.630 56.270 1.361 RESID 66 (D): CB 40.800 40.800 40.897 -0.097 RESID 66 (D): H 8.605 8.605 8.589 0.016 RESID 67 (S): HA 4.292 4.292 4.419 -0.127 RESID 67 (S): C 175.650 175.650 175.000 0.650 RESID 67 (S): CA 60.500 60.500 59.923 0.577 RESID 67 (S): CB 63.530 63.530 63.633 -0.103 RESID 68 (I): N 120.550 120.550 120.921 -0.371 RESID 68 (I): HA 5.110 5.110 4.462 0.648 RESID 68 (I): C 174.713 174.713 176.217 -1.504 RESID 68 (I): CA 60.400 60.400 60.856 -0.456 RESID 68 (I): CB 43.240 43.240 39.353 3.887 RESID 68 (I): H 7.870 7.870 7.696 0.174 RESID 69 (V): N 125.740 125.740 123.608 2.132 RESID 69 (V): HA 3.745 3.745 3.691 0.054 RESID 69 (V): C 174.500 174.500 175.028 -0.528 RESID 69 (V): CA 68.550 68.550 69.530 -0.980 RESID 69 (V): CB 30.130 30.130 29.527 0.603 RESID 69 (V): H 7.428 7.428 8.188 -0.760 RESID 70 (P): HA 4.292 4.292 4.296 -0.004 RESID 70 (P): C 180.820 180.820 178.762 2.058 RESID 70 (P): CA 66.470 66.470 66.082 0.388 RESID 70 (P): CB 30.657 30.657 31.201 -0.544 RESID 71 (L): N 119.467 119.467 120.738 -1.271 RESID 71 (L): HA 3.845 3.845 3.997 -0.152 RESID 71 (L): C 176.489 176.489 178.369 -1.880 RESID 71 (L): CA 58.207 58.207 58.066 0.141 RESID 71 (L): CB 41.486 41.486 41.643 -0.157 RESID 71 (L): H 7.918 7.918 7.653 0.265 RESID 72 (F): N 119.361 119.361 119.189 0.172 RESID 72 (F): HA 3.145 3.145 3.343 -0.198 RESID 72 (F): C 175.968 175.968 177.105 -1.137 RESID 72 (F): CA 61.821 61.821 61.618 0.203 RESID 72 (F): CB 39.547 39.547 38.599 0.949 RESID 72 (F): H 7.903 7.903 8.520 -0.617 RESID 73 (Q): N 116.100 116.100 117.004 -0.904 RESID 73 (Q): HA 3.527 3.527 3.757 -0.230 RESID 73 (Q): C 177.871 177.871 178.697 -0.826 RESID 73 (Q): CA 58.140 58.140 58.798 -0.659 RESID 73 (Q): CB 28.147 28.147 28.105 0.042 RESID 73 (Q): H 9.042 9.042 8.545 0.497 RESID 74 (G): N 107.110 107.110 108.096 -0.986 RESID 74 (G): C 175.894 175.894 176.474 -0.580 RESID 74 (G): CA 47.280 47.280 46.708 0.572 RESID 74 (G): H 8.045 8.045 8.077 -0.032 RESID 75 (I): N 123.629 123.629 122.753 0.876 RESID 75 (I): HA 3.050 3.050 3.381 -0.331 RESID 75 (I): C 178.622 178.622 177.007 1.615 RESID 75 (I): CA 65.257 65.257 64.701 0.556 RESID 75 (I): CB 37.968 37.968 37.376 0.592 RESID 75 (I): H 8.174 8.174 8.124 0.050 RESID 76 (K): N 119.363 119.363 118.592 0.771 RESID 76 (K): HA 3.305 3.305 3.818 -0.513 RESID 76 (K): C 177.909 177.909 178.043 -0.134 RESID 76 (K): CA 59.705 59.705 59.229 0.476 RESID 76 (K): CB 32.350 32.350 32.062 0.288 RESID 76 (K): H 7.600 7.600 7.440 0.160 RESID 77 (D): N 115.190 115.190 117.566 -2.376 RESID 77 (D): HA 4.482 4.482 4.615 -0.133 RESID 77 (D): C 178.825 178.825 177.982 0.843 RESID 77 (D): CA 56.280 56.280 55.797 0.483 RESID 77 (D): CB 41.190 41.190 41.934 -0.744 RESID 77 (D): H 8.482 8.482 8.246 0.236 RESID 78 (S): N 112.576 112.576 116.141 -3.565 RESID 78 (S): HA 4.728 4.728 4.390 0.338 RESID 78 (S): C 174.556 174.556 175.096 -0.540 RESID 78 (S): CA 60.045 60.045 60.550 -0.506 RESID 78 (S): CB 64.643 64.643 63.946 0.697 RESID 78 (S): H 8.273 8.273 7.945 0.328 RESID 79 (L): N 120.833 120.833 121.162 -0.329 RESID 79 (L): HA 4.815 4.815 4.393 0.422 RESID 79 (L): C 176.251 176.251 178.804 -2.553 RESID 79 (L): CA 53.960 53.960 56.449 -2.489 RESID 79 (L): CB 39.196 39.196 42.179 -2.983 RESID 79 (L): H 7.025 7.025 7.616 -0.591 RESID 80 (G): N 108.861 108.861 106.985 1.876 RESID 80 (G): C 173.623 173.623 173.662 -0.039 RESID 80 (G): CA 46.229 46.229 46.462 -0.233 RESID 80 (G): H 7.499 7.499 8.061 -0.562 RESID 81 (F): N 121.441 121.441 119.613 1.828 RESID 81 (F): HA 5.060 5.060 4.658 0.402 RESID 81 (F): C 174.411 174.411 172.418 1.993 RESID 81 (F): CA 57.211 57.211 57.274 -0.063 RESID 81 (F): CB 40.620 40.620 41.803 -1.183 RESID 81 (F): H 8.018 8.018 7.391 0.627 RESID 82 (Q): N 126.480 126.480 121.065 5.415 RESID 82 (Q): HA 4.890 4.890 4.765 0.125 RESID 82 (Q): C 172.700 172.700 173.776 -1.076 RESID 82 (Q): CA 54.177 54.177 52.205 1.972 RESID 82 (Q): CB 32.600 32.600 31.081 1.519 RESID 82 (Q): H 9.588 9.588 7.159 2.429 RESID 83 (P): HA 4.373 4.373 4.446 -0.073 RESID 83 (P): C 178.163 178.163 176.723 1.440 RESID 83 (P): CA 63.691 63.691 64.436 -0.745 RESID 83 (P): CB 31.865 31.865 32.752 -0.887 RESID 84 (N): N 116.900 116.900 115.962 0.938 RESID 84 (N): HA 4.769 4.769 4.836 -0.067 RESID 84 (N): C 173.332 173.332 173.564 -0.232 RESID 84 (N): CA 52.560 52.560 53.198 -0.638 RESID 84 (N): CB 39.260 39.260 40.162 -0.902 RESID 84 (N): H 8.578 8.578 7.879 0.699 RESID 85 (L): N 124.380 124.380 122.693 1.687 RESID 85 (L): HA 4.046 4.046 4.503 -0.457 RESID 85 (L): C 175.880 175.880 175.305 0.575 RESID 85 (L): CA 55.842 55.842 54.648 1.194 RESID 85 (L): CB 42.300 42.300 43.364 -1.064 RESID 85 (L): H 7.240 7.240 7.677 -0.437 RESID 86 (R): N 128.715 128.715 124.354 4.361 RESID 86 (R): HA 5.794 5.794 5.108 0.686 RESID 86 (R): C 175.554 175.554 174.702 0.852 RESID 86 (R): CA 54.442 54.442 54.183 0.259 RESID 86 (R): CB 32.873 32.873 34.338 -1.465 RESID 86 (R): H 7.732 7.732 8.215 -0.483 RESID 87 (Y): N 117.420 117.420 118.906 -1.486 RESID 87 (Y): HA 6.765 6.765 5.592 1.173 RESID 87 (Y): C 172.931 172.931 173.139 -0.208 RESID 87 (Y): CA 55.261 55.261 56.554 -1.293 RESID 87 (Y): CB 44.938 44.938 41.576 3.362 RESID 87 (Y): H 8.783 8.783 8.180 0.603 RESID 88 (G): N 107.765 107.765 106.014 1.751 RESID 88 (G): C 172.621 172.621 171.255 1.366 RESID 88 (G): CA 43.861 43.861 42.796 1.065 RESID 88 (G): H 8.905 8.905 8.533 0.372 RESID 89 (V): N 118.180 118.180 116.224 1.956 RESID 89 (V): HA 5.001 5.001 4.913 0.088 RESID 89 (V): C 172.939 172.939 173.947 -1.008 RESID 89 (V): CA 60.999 60.999 60.436 0.563 RESID 89 (V): CB 36.398 36.398 35.330 1.068 RESID 89 (V): H 7.499 7.499 8.084 -0.585 RESID 90 (I): N 125.000 125.000 124.320 0.680 RESID 90 (I): HA 4.127 4.127 4.170 -0.043 RESID 90 (I): C 173.099 173.099 174.096 -0.997 RESID 90 (I): CA 60.488 60.488 59.913 0.576 RESID 90 (I): CB 40.398 40.398 39.596 0.801 RESID 90 (I): H 8.810 8.810 8.841 -0.031 RESID 91 (A): N 129.036 129.036 129.856 -0.820 RESID 91 (A): HA 5.326 5.326 5.352 -0.026 RESID 91 (A): C 174.000 174.000 175.887 -1.887 RESID 91 (A): CA 49.000 49.000 50.142 -1.142 RESID 91 (A): CB 22.100 22.100 20.716 1.384 RESID 91 (A): H 9.253 9.253 8.829 0.424 RESID 92 (L): HA 4.931 4.931 4.922 0.009 RESID 92 (L): C 177.366 177.366 176.666 0.700 RESID 92 (L): CA 54.917 54.917 54.270 0.647 RESID 92 (L): CB 43.400 43.400 46.094 -2.695 RESID 93 (G): N 110.663 110.663 108.059 2.604 RESID 93 (G): C 172.029 172.029 171.664 0.365 RESID 93 (G): CA 45.730 45.730 45.869 -0.139 RESID 93 (G): H 8.687 8.687 8.690 -0.003 RESID 94 (D): N 119.304 119.304 121.000 -1.696 RESID 94 (D): HA 5.260 5.260 5.301 -0.041 RESID 94 (D): C 176.978 176.978 177.690 -0.712 RESID 94 (D): CA 53.607 53.607 51.465 2.142 RESID 94 (D): CB 43.000 43.000 42.428 0.572 RESID 94 (D): H 8.129 8.129 8.077 0.052 RESID 95 (S): N 123.897 123.897 122.992 0.905 RESID 95 (S): HA 3.895 3.895 4.099 -0.204 RESID 95 (S): C 175.243 175.243 175.434 -0.191 RESID 95 (S): CA 60.183 60.183 60.666 -0.484 RESID 95 (S): CB 61.700 61.700 62.572 -0.872 RESID 95 (S): H 8.878 8.878 9.572 -0.694 RESID 96 (S): N 119.248 119.248 116.734 2.514 RESID 96 (S): HA 4.209 4.209 4.365 -0.156 RESID 96 (S): C 173.900 173.900 175.241 -1.341 RESID 96 (S): CA 60.197 60.197 59.818 0.379 RESID 96 (S): CB 63.000 63.000 63.823 -0.823 RESID 96 (S): H 9.124 9.124 8.230 0.894 RESID 97 (Y): N 120.889 120.889 121.079 -0.190 RESID 97 (Y): HA 4.888 4.888 4.540 0.348 RESID 97 (Y): C 175.972 175.972 178.309 -2.337 RESID 97 (Y): CA 55.750 55.750 56.512 -0.762 RESID 97 (Y): CB 39.820 39.820 38.174 1.646 RESID 97 (Y): H 7.664 7.664 7.866 -0.202 RESID 98 (V): N 116.952 116.952 121.780 -4.828 RESID 98 (V): HA 4.060 4.060 3.858 0.202 RESID 98 (V): C 175.969 175.969 176.407 -0.438 RESID 98 (V): CA 62.840 62.840 65.017 -2.177 RESID 98 (V): CB 32.600 32.600 31.398 1.202 RESID 98 (V): H 7.970 7.970 8.611 -0.641 RESID 99 (N): N 118.156 118.156 117.248 0.908 RESID 99 (N): HA 4.511 4.511 4.963 -0.452 RESID 99 (N): C 174.329 174.329 175.743 -1.414 RESID 99 (N): CA 53.031 53.031 52.841 0.190 RESID 99 (N): CB 37.238 37.238 39.328 -2.090 RESID 99 (N): H 8.296 8.296 8.188 0.108 RESID 100 (F): N 118.649 118.649 119.752 -1.103 RESID 100 (F): HA 4.415 4.415 3.997 0.418 RESID 100 (F): C 174.400 174.400 175.436 -1.036 RESID 100 (F): CA 58.190 58.190 61.811 -3.621 RESID 100 (F): CB 39.679 39.679 37.904 1.775 RESID 100 (F): H 7.855 7.855 7.739 0.116 RESID 101 (C): HA 3.585 3.585 4.281 -0.696 RESID 101 (C): CA 62.740 62.740 57.745 4.995 RESID 101 (C): CB 26.000 26.000 27.004 -1.004 RESID 101 (C): H 9.240 9.240 8.023 1.217 RESID 102 (N): HA 4.220 4.220 4.468 -0.248 RESID 102 (N): CA 57.200 57.200 55.861 1.339 RESID 102 (N): CB 38.600 38.600 38.419 0.181 RESID 102 (N): H 8.300 8.300 8.830 -0.530 RESID 103 (G): C 175.690 175.690 175.871 -0.181 RESID 103 (G): CA 47.350 47.350 47.035 0.315 RESID 104 (G): N 106.150 106.150 109.083 -2.933 RESID 104 (G): C 174.570 174.570 176.058 -1.488 RESID 104 (G): CA 47.350 47.350 46.084 1.266 RESID 104 (G): H 7.108 7.108 7.764 -0.656 RESID 105 (K): N 120.732 120.732 122.284 -1.552 RESID 105 (K): HA 3.937 3.937 4.014 -0.077 RESID 105 (K): C 179.706 179.706 178.889 0.817 RESID 105 (K): CA 60.308 60.308 59.903 0.405 RESID 105 (K): CB 31.797 31.797 32.160 -0.363 RESID 105 (K): H 7.708 7.708 7.484 0.224 RESID 106 (Q): N 119.087 119.087 118.179 0.908 RESID 106 (Q): HA 4.142 4.142 4.142 0.000 RESID 106 (Q): C 179.418 179.418 178.530 0.888 RESID 106 (Q): CA 58.875 58.875 59.174 -0.299 RESID 106 (Q): CB 28.759 28.759 28.554 0.205 RESID 106 (Q): H 8.738 8.738 8.592 0.146 RESID 107 (F): N 123.088 123.088 119.327 3.761 RESID 107 (F): HA 4.250 4.250 4.349 -0.099 RESID 107 (F): C 178.403 178.403 177.951 0.452 RESID 107 (F): CA 62.185 62.185 61.834 0.351 RESID 107 (F): CB 39.451 39.451 38.816 0.635 RESID 107 (F): H 7.922 7.922 7.607 0.315 RESID 108 (D): N 117.118 117.118 120.500 -3.382 RESID 108 (D): HA 4.374 4.374 4.540 -0.166 RESID 108 (D): C 176.973 176.973 178.106 -1.133 RESID 108 (D): CA 58.429 58.429 57.776 0.653 RESID 108 (D): CB 44.123 44.123 41.240 2.883 RESID 108 (D): H 8.305 8.305 8.421 -0.116 RESID 109 (A): N 118.590 118.590 122.809 -4.219 RESID 109 (A): HA 4.050 4.050 4.116 -0.066 RESID 109 (A): C 180.430 180.430 179.927 0.503 RESID 109 (A): CA 55.196 55.196 54.963 0.233 RESID 109 (A): CB 18.107 18.107 18.344 -0.237 RESID 109 (A): H 8.332 8.332 8.275 0.057 RESID 110 (L): N 120.402 120.402 120.241 0.161 RESID 110 (L): HA 4.085 4.085 4.076 0.009 RESID 110 (L): C 177.801 177.801 179.055 -1.254 RESID 110 (L): CA 57.640 57.640 57.574 0.066 RESID 110 (L): CB 41.756 41.756 41.048 0.708 RESID 110 (L): H 7.868 7.868 7.711 0.157 RESID 111 (L): N 116.945 116.945 116.743 0.202 RESID 111 (L): HA 3.718 3.718 3.789 -0.071 RESID 111 (L): C 179.838 179.838 179.089 0.749 RESID 111 (L): CA 57.965 57.965 57.810 0.155 RESID 111 (L): CB 38.860 38.860 41.279 -2.419 RESID 111 (L): H 7.704 7.704 7.490 0.214 RESID 112 (Q): N 118.484 118.484 116.293 2.191 RESID 112 (Q): HA 4.141 4.141 4.116 0.025 RESID 112 (Q): C 181.218 181.218 178.115 3.103 RESID 112 (Q): CA 58.966 58.966 57.660 1.306 RESID 112 (Q): CB 29.260 29.260 28.345 0.915 RESID 112 (Q): H 8.441 8.441 7.697 0.744 RESID 113 (E): N 122.905 122.905 117.897 5.008 RESID 113 (E): HA 4.181 4.181 4.142 0.039 RESID 113 (E): C 178.001 178.001 177.329 0.672 RESID 113 (E): CA 58.985 58.985 58.011 0.974 RESID 113 (E): CB 29.270 29.270 29.523 -0.253 RESID 113 (E): H 8.305 8.305 7.959 0.346 RESID 114 (Q): N 117.332 117.332 118.887 -1.555 RESID 114 (Q): HA 4.595 4.595 4.337 0.258 RESID 114 (Q): C 174.538 174.538 177.032 -2.494 RESID 114 (Q): CA 56.417 56.417 57.558 -1.141 RESID 114 (Q): CB 25.830 25.830 30.771 -4.941 RESID 114 (Q): H 7.520 7.520 7.594 -0.074 RESID 115 (S): N 109.100 109.100 109.261 -0.161 RESID 115 (S): HA 4.200 4.200 4.456 -0.256 RESID 115 (S): C 172.302 172.302 173.852 -1.550 RESID 115 (S): CA 60.400 60.400 58.404 1.996 RESID 115 (S): CB 61.325 61.325 64.442 -3.117 RESID 115 (S): H 7.950 7.950 8.164 -0.214 RESID 116 (A): N 121.059 121.059 126.210 -5.151 RESID 116 (A): HA 4.794 4.794 4.234 0.560 RESID 116 (A): C 176.774 176.774 176.578 0.196 RESID 116 (A): CA 51.690 51.690 52.705 -1.015 RESID 116 (A): CB 21.365 21.365 20.180 1.185 RESID 116 (A): H 7.813 7.813 7.583 0.230 RESID 117 (Q): N 118.000 118.000 119.592 -1.592 RESID 117 (Q): HA 4.618 4.618 4.542 0.076 RESID 117 (Q): C 173.769 173.769 176.088 -2.319 RESID 117 (Q): CA 54.556 54.556 55.385 -0.829 RESID 117 (Q): CB 30.735 30.735 30.676 0.059 RESID 117 (Q): H 8.591 8.591 8.787 -0.196 RESID 118 (R): N 127.947 127.947 120.091 7.856 RESID 118 (R): HA 3.308 3.308 5.121 -1.813 RESID 118 (R): C 176.758 176.758 175.916 0.842 RESID 118 (R): CA 56.186 56.186 54.698 1.488 RESID 118 (R): CB 30.310 30.310 32.836 -2.526 RESID 118 (R): H 8.659 8.659 8.536 0.123 RESID 119 (V): N 131.939 131.939 120.689 11.250 RESID 119 (V): HA 4.113 4.113 4.307 -0.194 RESID 119 (V): C 176.775 176.775 176.056 0.719 RESID 119 (V): CA 62.174 62.174 60.803 1.371 RESID 119 (V): CB 32.394 32.394 34.314 -1.920 RESID 119 (V): H 9.520 9.520 8.486 1.034 RESID 120 (G): N 116.074 116.074 116.574 -0.500 RESID 120 (G): C 172.757 172.757 173.561 -0.804 RESID 120 (G): CA 43.898 43.898 45.646 -1.748 RESID 120 (G): H 8.755 8.755 8.503 0.252 RESID 121 (E): N 118.754 118.754 121.423 -2.669 RESID 121 (E): HA 4.666 4.666 4.716 -0.050 RESID 121 (E): C 177.419 177.419 176.631 0.788 RESID 121 (E): CA 54.491 54.491 55.112 -0.621 RESID 121 (E): CB 31.498 31.498 31.458 0.040 RESID 121 (E): H 8.594 8.594 8.514 0.080 RESID 122 (M): N 122.642 122.642 121.805 0.837 RESID 122 (M): HA 4.415 4.415 4.965 -0.550 RESID 122 (M): C 175.351 175.351 174.854 0.497 RESID 122 (M): CA 57.024 57.024 54.886 2.138 RESID 122 (M): CB 34.210 34.210 33.313 0.897 RESID 122 (M): H 8.892 8.892 8.574 0.318 RESID 123 (L): N 129.535 129.535 122.410 7.125 RESID 123 (L): HA 4.350 4.350 4.399 -0.049 RESID 123 (L): C 173.124 173.124 174.402 -1.278 RESID 123 (L): CA 53.739 53.739 53.015 0.724 RESID 123 (L): CB 41.078 41.078 42.521 -1.443 RESID 123 (L): H 7.868 7.868 7.680 0.188 RESID 124 (L): N 127.120 127.120 125.738 1.382 RESID 124 (L): HA 5.055 5.055 4.628 0.427 RESID 124 (L): C 176.379 176.379 176.191 0.188 RESID 124 (L): CA 53.550 53.550 53.113 0.437 RESID 124 (L): CB 41.378 41.378 42.375 -0.997 RESID 124 (L): H 8.346 8.346 8.244 0.102 RESID 125 (I): N 124.337 124.337 125.004 -0.667 RESID 125 (I): HA 4.180 4.180 4.231 -0.051 RESID 125 (I): C 174.303 174.303 175.043 -0.740 RESID 125 (I): CA 61.100 61.100 62.015 -0.915 RESID 125 (I): CB 39.943 39.943 39.899 0.044 RESID 125 (I): H 8.974 8.974 8.710 0.264 RESID 126 (D): N 127.113 127.113 128.659 -1.546 RESID 126 (D): HA 5.115 5.115 5.581 -0.466 RESID 126 (D): C 176.766 176.766 176.261 0.505 RESID 126 (D): CA 51.847 51.847 51.864 -0.017 RESID 126 (D): CB 41.100 41.100 42.413 -1.313 RESID 126 (D): H 9.397 9.397 8.770 0.627 RESID 127 (A): N 131.178 131.178 131.510 -0.332 RESID 127 (A): HA 4.316 4.316 4.394 -0.078 RESID 127 (A): C 178.530 178.530 178.862 -0.332 RESID 127 (A): CA 53.847 53.847 53.984 -0.137 RESID 127 (A): CB 18.792 18.792 18.967 -0.175 RESID 127 (A): H 9.696 9.696 9.118 0.578 RESID 128 (S): N 112.064 112.064 112.996 -0.932 RESID 128 (S): HA 4.224 4.224 4.148 0.076 RESID 128 (S): C 175.000 175.000 175.511 -0.511 RESID 128 (S): CA 61.246 61.246 60.549 0.697 RESID 128 (S): CB 63.310 63.310 63.406 -0.096 RESID 128 (S): H 8.373 8.373 8.287 0.086 RESID 129 (E): N 119.468 119.468 118.331 1.137 RESID 129 (E): HA 4.400 4.400 4.421 -0.021 RESID 129 (E): C 175.947 175.947 175.929 0.018 RESID 129 (E): CA 56.415 56.415 56.846 -0.431 RESID 129 (E): CB 31.730 31.730 32.079 -0.349 RESID 129 (E): H 7.267 7.267 7.527 -0.260 RESID 130 (N): N 115.968 115.968 118.306 -2.338 RESID 130 (N): HA 5.166 5.166 5.106 0.060 RESID 130 (N): C 172.000 172.000 173.967 -1.967 RESID 130 (N): CA 50.223 50.223 50.788 -0.565 RESID 130 (N): CB 39.666 39.666 39.849 -0.183 RESID 130 (N): H 8.072 8.072 8.263 -0.191 RESID 131 (P): HA 4.550 4.550 4.466 0.084 RESID 131 (P): C 176.400 176.400 176.113 0.287 RESID 131 (P): CA 63.500 63.500 63.311 0.189 RESID 131 (P): CB 32.300 32.300 31.972 0.328 RESID 132 (E): N 119.000 119.000 119.141 -0.141 RESID 132 (E): HA 5.020 5.020 4.684 0.336 RESID 132 (E): C 174.200 174.200 175.469 -1.269 RESID 132 (E): CA 53.000 53.000 53.662 -0.662 RESID 132 (E): CB 29.700 29.700 28.871 0.829 RESID 132 (E): H 7.690 7.690 8.248 -0.558 RESID 133 (P): HA 4.000 4.000 4.175 -0.175 RESID 133 (P): C 177.391 177.391 178.374 -0.983 RESID 133 (P): CA 65.469 65.469 65.188 0.281 RESID 133 (P): CB 32.145 32.145 31.896 0.249 RESID 134 (E): N 122.846 122.846 116.986 5.860 RESID 134 (E): HA 5.220 5.220 4.255 0.965 RESID 134 (E): C 178.385 178.385 178.609 -0.224 RESID 134 (E): CA 57.592 57.592 58.961 -1.369 RESID 134 (E): CB 26.590 26.590 28.249 -1.659 RESID 134 (E): H 10.707 10.707 8.646 2.061 RESID 135 (T): N 113.016 113.016 111.690 1.326 RESID 135 (T): HA 4.182 4.182 4.245 -0.063 RESID 135 (T): C 176.460 176.460 175.382 1.078 RESID 135 (T): CA 64.752 64.752 64.801 -0.049 RESID 135 (T): CB 69.248 69.248 68.850 0.398 RESID 135 (T): H 8.168 8.168 8.232 -0.064 RESID 136 (E): N 118.978 118.978 121.678 -2.700 RESID 136 (E): HA 4.564 4.564 4.424 0.140 RESID 136 (E): C 178.370 178.370 178.570 -0.200 RESID 136 (E): CA 56.913 56.913 58.456 -1.543 RESID 136 (E): CB 32.100 32.100 30.643 1.457 RESID 136 (E): H 7.680 7.680 7.680 -0.000 RESID 137 (S): N 116.501 116.501 115.619 0.882 RESID 137 (S): HA 4.033 4.033 4.271 -0.238 RESID 137 (S): C 175.670 175.670 176.697 -1.027 RESID 137 (S): CA 62.330 62.330 61.740 0.590 RESID 137 (S): CB 61.380 61.380 63.233 -1.853 RESID 137 (S): H 8.824 8.824 8.403 0.421 RESID 138 (N): N 123.517 123.517 121.311 2.206 RESID 138 (N): HA 4.591 4.591 4.746 -0.155 RESID 138 (N): C 175.700 175.700 175.469 0.231 RESID 138 (N): CA 57.486 57.486 56.894 0.592 RESID 138 (N): CB 34.253 34.253 35.979 -1.726 RESID 138 (N): H 8.564 8.564 8.483 0.081 RESID 139 (P): HA 4.455 4.455 4.373 0.082 RESID 139 (P): C 180.033 180.033 178.468 1.565 RESID 139 (P): CA 65.610 65.610 65.342 0.268 RESID 139 (P): CB 30.536 30.536 31.453 -0.917 RESID 140 (W): N 119.700 119.700 121.701 -2.001 RESID 140 (W): HA 4.333 4.333 4.449 -0.116 RESID 140 (W): C 179.195 179.195 178.083 1.112 RESID 140 (W): CA 62.180 62.180 61.865 0.314 RESID 140 (W): CB 30.751 30.751 29.425 1.326 RESID 140 (W): H 7.057 7.057 7.476 -0.419 RESID 141 (V): N 122.879 122.879 119.240 3.639 RESID 141 (V): HA 3.736 3.736 3.664 0.072 RESID 141 (V): C 177.416 177.416 178.490 -1.074 RESID 141 (V): CA 66.716 66.716 67.446 -0.730 RESID 141 (V): CB 31.432 31.432 31.583 -0.151 RESID 141 (V): H 9.629 9.629 8.878 0.751 RESID 142 (E): N 119.965 119.965 118.269 1.696 RESID 142 (E): HA 3.732 3.732 4.112 -0.380 RESID 142 (E): C 178.800 178.800 177.358 1.442 RESID 142 (E): CA 59.332 59.332 59.017 0.315 RESID 142 (E): CB 29.560 29.560 29.846 -0.286 RESID 142 (E): H 8.551 8.551 8.098 0.453 RESID 143 (H): N 115.364 115.364 118.458 -3.094 RESID 143 (H): HA 4.290 4.290 4.428 -0.138 RESID 143 (H): C 177.840 177.840 175.954 1.886 RESID 143 (H): CA 59.363 59.363 58.939 0.424 RESID 143 (H): CB 29.362 29.362 31.140 -1.778 RESID 143 (H): H 7.380 7.380 7.688 -0.308 RESID 144 (W): N 126.680 126.680 122.505 4.175 RESID 144 (W): HA 3.334 3.334 3.819 -0.485 RESID 144 (W): C 178.200 178.200 178.304 -0.104 RESID 144 (W): CA 62.960 62.960 60.765 2.195 RESID 144 (W): CB 28.525 28.525 28.309 0.216 RESID 144 (W): H 9.215 9.215 8.727 0.488 RESID 145 (G): N 100.130 100.130 105.263 -5.133 RESID 145 (G): C 177.391 177.391 175.721 1.670 RESID 145 (G): CA 46.760 46.760 47.175 -0.415 RESID 145 (G): H 8.834 8.834 8.540 0.294 RESID 146 (T): N 110.831 110.831 114.420 -3.589 RESID 146 (T): HA 4.319 4.319 4.059 0.260 RESID 146 (T): C 175.574 175.574 175.494 0.080 RESID 146 (T): CA 63.260 63.260 64.194 -0.934 RESID 146 (T): CB 69.660 69.660 68.201 1.459 RESID 146 (T): H 7.594 7.594 7.612 -0.018 RESID 147 (L): N 120.678 120.678 120.183 0.495 RESID 147 (L): HA 4.058 4.058 4.056 0.002 RESID 147 (L): C 177.176 177.176 176.410 0.766 RESID 147 (L): CA 54.314 54.314 55.491 -1.177 RESID 147 (L): CB 41.228 41.228 41.432 -0.204 RESID 147 (L): H 7.458 7.458 7.423 0.035 RESID 148 (L): N 117.062 117.062 118.330 -1.268 RESID 148 (L): HA 3.718 3.718 3.903 -0.185 RESID 148 (L): C 175.570 175.570 176.639 -1.069 RESID 148 (L): CA 53.951 53.951 54.033 -0.082 RESID 148 (L): CB 39.600 39.600 41.125 -1.525 RESID 148 (L): H 6.482 6.482 6.845 -0.363 N HA C CA CB H RESID 3 (E): 2.229 -0.159 -0.647 0.531 -0.621 0.189 RESID 4 (I): -4.480 0.330 0.471 -0.270 3.696 -0.231 RESID 5 (G): 4.370 ----- -1.732 0.105 ----- 0.466 RESID 6 (I): 0.541 0.116 -0.627 -0.664 -1.751 -0.264 RESID 7 (F): -0.356 -0.708 -0.481 1.988 1.165 -0.695 RESID 8 (V): 2.540 0.185 0.654 0.701 0.930 0.598 RESID 9 (G): -0.390 ----- 0.378 0.559 ----- 0.356 RESID 12 (Y): ----- -0.085 -0.046 0.818 -2.513 ----- RESID 13 (G): 0.583 ----- 0.809 -1.002 ----- -0.513 RESID 17 (L): ----- -0.292 2.360 2.100 -1.819 ----- RESID 18 (V): -4.756 -0.344 0.648 0.271 0.488 0.022 RESID 19 (A): 0.203 -0.116 -1.296 0.011 1.972 -0.582 RESID 20 (E): 0.755 0.013 1.523 0.357 -0.028 0.701 RESID 21 (E): 1.559 -0.073 0.535 0.095 0.210 0.737 RESID 22 (A): -1.650 -0.020 -0.549 -0.930 -0.522 -0.453 RESID 23 (E): -0.138 -0.589 -0.190 0.556 -0.698 -0.107 RESID 24 (A): 0.412 -0.085 1.264 0.391 -0.654 -0.021 RESID 25 (I): 0.853 -0.068 0.471 -0.899 0.822 -0.745 RESID 26 (L): -1.180 0.005 0.206 -0.332 -0.112 -0.117 RESID 27 (T): 1.606 0.163 2.741 -0.588 0.042 0.406 RESID 28 (A): 4.020 0.043 -0.352 0.660 -0.648 -0.090 RESID 29 (Q): 0.259 -0.033 -0.510 -0.505 -0.229 -1.125 RESID 30 (G): -0.081 ----- 1.704 -0.175 ----- 0.335 RESID 31 (H): 2.366 -0.113 1.403 1.442 -0.762 -0.533 RESID 32 (K): -0.010 0.158 -0.298 0.194 1.204 -0.096 RESID 33 (A): 0.921 0.177 -1.257 -0.626 0.876 0.859 RESID 34 (T): -0.738 -0.358 -1.782 0.275 -0.840 -1.014 RESID 35 (V): 1.508 -0.185 -0.646 -0.298 0.480 -0.235 RESID 36 (F): 0.244 -0.141 -0.189 0.929 -0.587 -0.061 RESID 37 (E): -0.627 0.037 -0.172 -0.325 0.602 -0.222 RESID 38 (D): -2.337 0.433 -0.754 0.215 0.010 0.841 RESID 39 (P): ----- 0.202 -0.010 -0.539 1.089 ----- RESID 40 (E): -1.985 0.194 0.138 -1.290 2.261 0.781 RESID 41 (L): -0.907 -0.335 0.495 0.741 -0.171 0.335 RESID 42 (S): -4.134 -0.282 1.185 0.738 -0.673 -0.185 RESID 43 (D): -0.900 -0.209 -0.016 0.993 1.633 -0.316 RESID 44 (W): -2.295 -0.311 -0.808 1.132 0.142 0.141 RESID 45 (L): -7.111 0.061 0.494 -0.640 -0.073 -0.968 RESID 46 (P): ----- 0.297 -0.708 0.133 0.523 ----- RESID 47 (Y): -0.541 -0.473 -1.816 1.919 0.557 0.152 RESID 48 (Q): -3.708 -0.122 -1.415 0.450 1.860 -0.219 RESID 49 (D): 3.224 -0.219 0.778 -1.502 -0.225 -0.405 RESID 50 (K): 4.414 0.069 -1.788 -0.544 -2.703 0.193 RESID 51 (Y): 2.832 0.305 -0.103 0.856 1.473 -0.080 RESID 52 (V): -2.256 0.622 -0.171 -2.071 1.278 0.276 RESID 53 (L): 1.189 -0.323 0.553 -1.097 -1.253 -0.006 RESID 54 (V): 0.801 -0.202 -0.398 0.835 -0.400 -0.464 RESID 55 (V): -1.258 0.364 0.497 -0.779 -0.424 -0.241 RESID 56 (T): -4.815 0.859 0.297 -1.799 -0.062 -0.239 RESID 57 (S): ----- 0.006 ----- 1.154 -1.304 -0.287 RESID 58 (T): ----- ----- ----- ----- ----- -0.900 RESID 59 (T): ----- 0.617 ----- -3.512 4.093 1.307 RESID 60 (G): ----- ----- ----- 1.658 ----- ----- RESID 61 (Q): ----- 0.175 -0.057 -0.263 2.670 ----- RESID 62 (G): 0.095 ----- -0.618 0.474 ----- -0.072 RESID 63 (D): -0.103 0.060 ----- 0.770 -0.031 -0.673 RESID 64 (L): ----- -0.206 ----- 1.691 -1.530 0.388 RESID 65 (P): ----- -0.195 ----- 0.147 -0.174 ----- RESID 66 (D): 0.994 -0.101 ----- 1.361 -0.097 0.016 RESID 67 (S): ----- -0.127 0.650 0.577 -0.103 ----- RESID 68 (I): -0.371 0.648 -1.504 -0.456 3.887 0.174 RESID 69 (V): 2.132 0.054 -0.528 -0.980 0.603 -0.760 RESID 70 (P): ----- -0.004 2.058 0.388 -0.544 ----- RESID 71 (L): -1.271 -0.152 -1.880 0.141 -0.157 0.265 RESID 72 (F): 0.172 -0.198 -1.137 0.203 0.949 -0.617 RESID 73 (Q): -0.904 -0.230 -0.826 -0.659 0.042 0.497 RESID 74 (G): -0.986 ----- -0.580 0.572 ----- -0.032 RESID 75 (I): 0.876 -0.331 1.615 0.556 0.592 0.050 RESID 76 (K): 0.771 -0.513 -0.134 0.476 0.288 0.160 RESID 77 (D): -2.376 -0.133 0.843 0.483 -0.744 0.236 RESID 78 (S): -3.565 0.338 -0.540 -0.506 0.697 0.328 RESID 79 (L): -0.329 0.422 -2.553 -2.489 -2.983 -0.591 RESID 80 (G): 1.876 ----- -0.039 -0.233 ----- -0.562 RESID 81 (F): 1.828 0.402 1.993 -0.063 -1.183 0.627 RESID 82 (Q): 5.415 0.125 -1.076 1.972 1.519 2.429 RESID 83 (P): ----- -0.073 1.440 -0.745 -0.887 ----- RESID 84 (N): 0.938 -0.067 -0.232 -0.638 -0.902 0.699 RESID 85 (L): 1.687 -0.457 0.575 1.194 -1.064 -0.437 RESID 86 (R): 4.361 0.686 0.852 0.259 -1.465 -0.483 RESID 87 (Y): -1.486 1.173 -0.208 -1.293 3.362 0.603 RESID 88 (G): 1.751 ----- 1.366 1.065 ----- 0.372 RESID 89 (V): 1.956 0.088 -1.008 0.563 1.068 -0.585 RESID 90 (I): 0.680 -0.043 -0.997 0.576 0.801 -0.031 RESID 91 (A): -0.820 -0.026 -1.887 -1.142 1.384 0.424 RESID 92 (L): ----- 0.009 0.700 0.647 -2.695 ----- RESID 93 (G): 2.604 ----- 0.365 -0.139 ----- -0.003 RESID 94 (D): -1.696 -0.041 -0.712 2.142 0.572 0.052 RESID 95 (S): 0.905 -0.204 -0.191 -0.484 -0.872 -0.694 RESID 96 (S): 2.514 -0.156 -1.341 0.379 -0.823 0.894 RESID 97 (Y): -0.190 0.348 -2.337 -0.762 1.646 -0.202 RESID 98 (V): -4.828 0.202 -0.438 -2.177 1.202 -0.641 RESID 99 (N): 0.908 -0.452 -1.414 0.190 -2.090 0.108 RESID 100 (F): -1.103 0.418 -1.036 -3.621 1.775 0.116 RESID 101 (C): ----- -0.696 ----- 4.995 -1.004 1.217 RESID 102 (N): ----- -0.248 ----- 1.339 0.181 -0.530 RESID 103 (G): ----- ----- -0.181 0.315 ----- ----- RESID 104 (G): -2.933 ----- -1.488 1.266 ----- -0.656 RESID 105 (K): -1.552 -0.077 0.817 0.405 -0.363 0.224 RESID 106 (Q): 0.908 0.000 0.888 -0.299 0.205 0.146 RESID 107 (F): 3.761 -0.099 0.452 0.351 0.635 0.315 RESID 108 (D): -3.382 -0.166 -1.133 0.653 2.883 -0.116 RESID 109 (A): -4.219 -0.066 0.503 0.233 -0.237 0.057 RESID 110 (L): 0.161 0.009 -1.254 0.066 0.708 0.157 RESID 111 (L): 0.202 -0.071 0.749 0.155 -2.419 0.214 RESID 112 (Q): 2.191 0.025 3.103 1.306 0.915 0.744 RESID 113 (E): 5.008 0.039 0.672 0.974 -0.253 0.346 RESID 114 (Q): -1.555 0.258 -2.494 -1.141 -4.941 -0.074 RESID 115 (S): -0.161 -0.256 -1.550 1.996 -3.117 -0.214 RESID 116 (A): -5.151 0.560 0.196 -1.015 1.185 0.230 RESID 117 (Q): -1.592 0.076 -2.319 -0.829 0.059 -0.196 RESID 118 (R): 7.856 -1.813 0.842 1.488 -2.526 0.123 RESID 119 (V): 11.250 -0.194 0.719 1.371 -1.920 1.034 RESID 120 (G): -0.500 ----- -0.804 -1.748 ----- 0.252 RESID 121 (E): -2.669 -0.050 0.788 -0.621 0.040 0.080 RESID 122 (M): 0.837 -0.550 0.497 2.138 0.897 0.318 RESID 123 (L): 7.125 -0.049 -1.278 0.724 -1.443 0.188 RESID 124 (L): 1.382 0.427 0.188 0.437 -0.997 0.102 RESID 125 (I): -0.667 -0.051 -0.740 -0.915 0.044 0.264 RESID 126 (D): -1.546 -0.466 0.505 -0.017 -1.313 0.627 RESID 127 (A): -0.332 -0.078 -0.332 -0.137 -0.175 0.578 RESID 128 (S): -0.932 0.076 -0.511 0.697 -0.096 0.086 RESID 129 (E): 1.137 -0.021 0.018 -0.431 -0.349 -0.260 RESID 130 (N): -2.338 0.060 -1.967 -0.565 -0.183 -0.191 RESID 131 (P): ----- 0.084 0.287 0.189 0.328 ----- RESID 132 (E): -0.141 0.336 -1.269 -0.662 0.829 -0.558 RESID 133 (P): ----- -0.175 -0.983 0.281 0.249 ----- RESID 134 (E): 5.860 0.965 -0.224 -1.369 -1.659 2.061 RESID 135 (T): 1.326 -0.063 1.078 -0.049 0.398 -0.064 RESID 136 (E): -2.700 0.140 -0.200 -1.543 1.457 -0.000 RESID 137 (S): 0.882 -0.238 -1.027 0.590 -1.853 0.421 RESID 138 (N): 2.206 -0.155 0.231 0.592 -1.726 0.081 RESID 139 (P): ----- 0.082 1.565 0.268 -0.917 ----- RESID 140 (W): -2.001 -0.116 1.112 0.314 1.326 -0.419 RESID 141 (V): 3.639 0.072 -1.074 -0.730 -0.151 0.751 RESID 142 (E): 1.696 -0.380 1.442 0.315 -0.286 0.453 RESID 143 (H): -3.094 -0.138 1.886 0.424 -1.778 -0.308 RESID 144 (W): 4.175 -0.485 -0.104 2.195 0.216 0.488 RESID 145 (G): -5.133 ----- 1.670 -0.415 ----- 0.294 RESID 146 (T): -3.589 0.260 0.080 -0.934 1.459 -0.018 RESID 147 (L): 0.495 0.002 0.766 -1.177 -0.204 0.035 RESID 148 (L): -1.268 -0.185 -1.069 -0.082 -1.525 -0.363 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 120 Average Difference: -0.149 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 154 Average Difference: 0.007 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 132 Average Difference: 0.092 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 141 Average Difference: -0.098 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 127 Average Difference: 0.053 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 126 Average Difference: -0.058 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.805 -0.576 RESID 2 (A): C 173.315 173.315 175.126 -1.811 RESID 2 (A): CA 51.580 51.580 51.581 -0.001 RESID 2 (A): CB 20.223 20.223 22.329 -2.106 RESID 3 (E): N 121.874 121.874 121.251 0.623 RESID 3 (E): HA 5.274 5.274 5.475 -0.201 RESID 3 (E): C 174.545 174.545 175.174 -0.629 RESID 3 (E): CA 55.850 55.850 55.198 0.652 RESID 3 (E): CB 31.720 31.720 32.443 -0.723 RESID 3 (E): H 8.696 8.696 8.631 0.065 RESID 4 (I): N 120.672 120.672 125.322 -4.650 RESID 4 (I): HA 5.109 5.109 4.905 0.204 RESID 4 (I): C 175.463 175.463 174.979 0.484 RESID 4 (I): CA 59.833 59.833 60.172 -0.339 RESID 4 (I): CB 43.670 43.670 40.254 3.416 RESID 4 (I): H 8.860 8.860 9.237 -0.377 RESID 5 (G): N 119.310 119.310 114.955 4.355 RESID 5 (G): C 171.260 171.260 172.933 -1.673 RESID 5 (G): CA 43.820 43.820 43.648 0.172 RESID 5 (G): H 8.469 8.469 8.276 0.193 RESID 6 (I): N 126.915 126.915 126.029 0.886 RESID 6 (I): HA 5.190 5.190 5.109 0.081 RESID 6 (I): C 173.901 173.901 174.471 -0.570 RESID 6 (I): CA 60.000 60.000 60.646 -0.646 RESID 6 (I): CB 38.000 38.000 40.049 -2.049 RESID 6 (I): H 9.056 9.056 9.218 -0.162 RESID 7 (F): N 127.354 127.354 127.458 -0.104 RESID 7 (F): HA 4.512 4.512 5.078 -0.566 RESID 7 (F): C 174.230 174.230 174.802 -0.572 RESID 7 (F): CA 58.410 58.410 56.373 2.037 RESID 7 (F): CB 41.728 41.728 40.970 0.758 RESID 7 (F): H 8.960 8.960 9.567 -0.607 RESID 8 (V): N 127.270 127.270 124.417 2.853 RESID 8 (V): HA 5.060 5.060 5.212 -0.152 RESID 8 (V): C 175.450 175.450 175.445 0.005 RESID 8 (V): CA 61.200 61.200 60.354 0.846 RESID 8 (V): CB 34.437 34.437 33.472 0.965 RESID 8 (V): H 8.581 8.581 7.730 0.851 RESID 9 (G): N 115.000 115.000 116.807 -1.807 RESID 9 (G): C 173.150 173.150 172.425 0.725 RESID 9 (G): CA 45.000 45.000 44.352 0.647 RESID 9 (G): H 9.393 9.393 8.930 0.463 RESID 12 (Y): HA 4.695 4.695 4.714 -0.019 RESID 12 (Y): C 176.560 176.560 176.958 -0.398 RESID 12 (Y): CA 57.750 57.750 57.316 0.434 RESID 12 (Y): CB 38.000 38.000 38.897 -0.897 RESID 13 (G): N 109.870 109.870 108.845 1.025 RESID 13 (G): C 175.930 175.930 174.297 1.633 RESID 13 (G): CA 46.000 46.000 44.950 1.050 RESID 13 (G): H 8.500 8.500 8.631 -0.131 RESID 17 (L): HA 4.230 4.230 3.985 0.245 RESID 17 (L): C 179.210 179.210 177.204 2.006 RESID 17 (L): CA 58.400 58.400 58.061 0.339 RESID 17 (L): CB 41.300 41.300 41.698 -0.398 RESID 18 (V): N 117.231 117.231 117.462 -0.231 RESID 18 (V): HA 3.323 3.323 3.617 -0.294 RESID 18 (V): C 178.460 178.460 178.098 0.362 RESID 18 (V): CA 66.866 66.866 65.559 1.307 RESID 18 (V): CB 31.460 31.460 30.360 1.100 RESID 18 (V): H 7.645 7.645 7.800 -0.155 RESID 19 (A): N 121.820 121.820 121.759 0.061 RESID 19 (A): HA 3.816 3.816 3.963 -0.147 RESID 19 (A): C 178.180 178.180 179.300 -1.120 RESID 19 (A): CA 55.576 55.576 55.774 -0.198 RESID 19 (A): CB 20.000 20.000 18.133 1.867 RESID 19 (A): H 8.010 8.010 8.747 -0.737 RESID 20 (E): N 118.960 118.960 118.277 0.683 RESID 20 (E): HA 4.016 4.016 4.005 0.011 RESID 20 (E): C 180.950 180.950 179.411 1.539 RESID 20 (E): CA 59.666 59.666 59.256 0.410 RESID 20 (E): CB 29.300 29.300 29.250 0.050 RESID 20 (E): H 8.700 8.700 7.881 0.819 RESID 21 (E): N 121.371 121.371 119.910 1.461 RESID 21 (E): HA 4.044 4.044 4.096 -0.052 RESID 21 (E): C 179.419 179.419 178.911 0.508 RESID 21 (E): CA 59.310 59.310 59.228 0.082 RESID 21 (E): CB 29.561 29.561 29.348 0.213 RESID 21 (E): H 8.632 8.632 8.051 0.581 RESID 22 (A): N 121.329 121.329 122.623 -1.294 RESID 22 (A): HA 4.058 4.058 4.088 -0.030 RESID 22 (A): C 178.823 178.823 179.380 -0.557 RESID 22 (A): CA 54.677 54.677 55.575 -0.898 RESID 22 (A): CB 17.643 17.643 18.193 -0.550 RESID 22 (A): H 8.182 8.182 8.576 -0.394 RESID 23 (E): N 119.035 119.035 119.264 -0.229 RESID 23 (E): HA 3.404 3.404 3.994 -0.590 RESID 23 (E): C 178.375 178.375 178.599 -0.224 RESID 23 (E): CA 60.308 60.308 59.766 0.542 RESID 23 (E): CB 28.930 28.930 29.622 -0.692 RESID 23 (E): H 8.387 8.387 8.433 -0.046 RESID 24 (A): N 122.207 122.207 121.721 0.486 RESID 24 (A): HA 4.030 4.030 4.113 -0.083 RESID 24 (A): C 181.132 181.132 179.887 1.245 RESID 24 (A): CA 55.487 55.487 55.079 0.408 RESID 24 (A): CB 18.000 18.000 18.622 -0.622 RESID 24 (A): H 7.535 7.535 7.570 -0.035 RESID 25 (I): N 121.059 121.059 120.238 0.821 RESID 25 (I): HA 3.664 3.664 3.742 -0.078 RESID 25 (I): C 178.419 178.419 177.928 0.491 RESID 25 (I): CA 65.108 65.108 65.930 -0.822 RESID 25 (I): CB 38.963 38.963 38.165 0.798 RESID 25 (I): H 7.800 7.800 8.513 -0.713 RESID 26 (L): N 119.307 119.307 120.734 -1.427 RESID 26 (L): HA 4.176 4.176 4.146 0.030 RESID 26 (L): C 179.863 179.863 179.678 0.185 RESID 26 (L): CA 57.946 57.946 58.503 -0.557 RESID 26 (L): CB 41.140 41.140 41.291 -0.151 RESID 26 (L): H 8.509 8.509 8.705 -0.196 RESID 27 (T): N 117.830 117.830 115.929 1.901 RESID 27 (T): HA 4.524 4.524 4.272 0.252 RESID 27 (T): C 179.027 179.027 176.394 2.633 RESID 27 (T): CA 66.000 66.000 66.505 -0.505 RESID 27 (T): CB 68.600 68.600 68.876 -0.276 RESID 27 (T): H 8.796 8.796 8.359 0.437 RESID 28 (A): N 126.313 126.313 122.353 3.960 RESID 28 (A): HA 4.205 4.205 4.137 0.068 RESID 28 (A): C 179.360 179.360 179.645 -0.285 RESID 28 (A): CA 55.000 55.000 54.446 0.554 RESID 28 (A): CB 17.650 17.650 18.346 -0.696 RESID 28 (A): H 7.832 7.832 7.962 -0.130 RESID 29 (Q): N 115.527 115.527 116.482 -0.955 RESID 29 (Q): HA 4.127 4.127 4.218 -0.091 RESID 29 (Q): C 176.547 176.547 176.912 -0.365 RESID 29 (Q): CA 56.563 56.563 56.544 0.019 RESID 29 (Q): CB 29.410 29.410 29.474 -0.064 RESID 29 (Q): H 7.353 7.353 8.452 -1.099 RESID 30 (G): N 105.961 105.961 107.151 -1.190 RESID 30 (G): C 174.785 174.785 173.241 1.544 RESID 30 (G): CA 44.500 44.500 44.559 -0.059 RESID 30 (G): H 7.923 7.923 7.742 0.181 RESID 31 (H): N 119.471 119.471 117.478 1.993 RESID 31 (H): HA 4.835 4.835 4.940 -0.105 RESID 31 (H): C 174.665 174.665 173.661 1.004 RESID 31 (H): CA 55.842 55.842 54.479 1.363 RESID 31 (H): CB 32.000 32.000 32.050 -0.050 RESID 31 (H): H 7.558 7.558 8.094 -0.536 RESID 32 (K): N 121.854 121.854 122.175 -0.321 RESID 32 (K): HA 4.723 4.723 4.470 0.253 RESID 32 (K): C 174.466 174.466 174.788 -0.322 RESID 32 (K): CA 54.865 54.865 54.719 0.146 RESID 32 (K): CB 32.960 32.960 31.712 1.248 RESID 32 (K): H 8.665 8.665 8.770 -0.105 RESID 33 (A): N 130.188 130.188 129.229 0.959 RESID 33 (A): HA 5.818 5.818 5.609 0.209 RESID 33 (A): C 175.567 175.567 176.686 -1.119 RESID 33 (A): CA 49.976 49.976 50.582 -0.606 RESID 33 (A): CB 22.297 22.297 21.670 0.627 RESID 33 (A): H 8.837 8.837 7.978 0.859 RESID 34 (T): N 117.164 117.164 117.594 -0.430 RESID 34 (T): HA 4.359 4.359 4.696 -0.337 RESID 34 (T): C 171.315 171.315 173.184 -1.869 RESID 34 (T): CA 61.840 61.840 61.521 0.319 RESID 34 (T): CB 71.800 71.800 72.447 -0.646 RESID 34 (T): H 7.826 7.826 8.788 -0.962 RESID 35 (V): N 126.650 126.650 124.579 2.071 RESID 35 (V): HA 4.183 4.183 4.302 -0.119 RESID 35 (V): C 174.675 174.675 175.521 -0.846 RESID 35 (V): CA 61.928 61.928 62.143 -0.215 RESID 35 (V): CB 32.650 32.650 31.728 0.922 RESID 35 (V): H 8.496 8.496 8.899 -0.403 RESID 36 (F): N 127.630 127.630 127.167 0.463 RESID 36 (F): HA 4.551 4.551 4.615 -0.064 RESID 36 (F): C 174.347 174.347 174.381 -0.034 RESID 36 (F): CA 57.482 57.482 56.475 1.007 RESID 36 (F): CB 40.165 40.165 39.818 0.347 RESID 36 (F): H 9.164 9.164 9.161 0.003 RESID 37 (E): N 123.516 123.516 124.954 -1.438 RESID 37 (E): HA 4.470 4.470 4.404 0.066 RESID 37 (E): C 175.954 175.954 176.021 -0.067 RESID 37 (E): CA 55.719 55.719 56.461 -0.742 RESID 37 (E): CB 31.460 31.460 30.848 0.612 RESID 37 (E): H 8.455 8.455 8.616 -0.161 RESID 38 (D): N 120.395 120.395 121.602 -1.207 RESID 38 (D): HA 4.833 4.833 4.474 0.359 RESID 38 (D): C 173.920 173.920 174.654 -0.734 RESID 38 (D): CA 54.477 54.477 53.816 0.661 RESID 38 (D): CB 40.604 40.604 40.685 -0.082 RESID 38 (D): H 9.602 9.602 8.644 0.958 RESID 39 (P): HA 4.680 4.680 4.592 0.088 RESID 39 (P): C 176.274 176.274 176.399 -0.125 RESID 39 (P): CA 62.984 62.984 63.160 -0.176 RESID 39 (P): CB 34.400 34.400 32.888 1.512 RESID 40 (E): N 119.026 119.026 121.256 -2.230 RESID 40 (E): HA 4.728 4.728 4.637 0.091 RESID 40 (E): C 177.827 177.827 178.434 -0.607 RESID 40 (E): CA 53.970 53.970 54.099 -0.129 RESID 40 (E): CB 33.400 33.400 31.343 2.058 RESID 40 (E): H 9.178 9.178 8.963 0.215 RESID 41 (L): N 123.708 123.708 123.765 -0.057 RESID 41 (L): HA 3.894 3.894 4.251 -0.357 RESID 41 (L): C 178.730 178.730 177.523 1.207 RESID 41 (L): CA 58.407 58.407 57.464 0.943 RESID 41 (L): CB 41.653 41.653 41.711 -0.058 RESID 41 (L): H 9.160 9.160 8.660 0.500 RESID 42 (S): N 110.500 110.500 113.849 -3.349 RESID 42 (S): HA 4.010 4.010 4.245 -0.235 RESID 42 (S): C 176.300 176.300 175.179 1.121 RESID 42 (S): CA 61.600 61.600 60.804 0.796 RESID 42 (S): CB 62.140 62.140 62.885 -0.745 RESID 42 (S): H 8.415 8.415 8.528 -0.113 RESID 43 (D): N 119.770 119.770 120.579 -0.809 RESID 43 (D): HA 4.457 4.457 4.640 -0.183 RESID 43 (D): C 176.150 176.150 176.224 -0.074 RESID 43 (D): CA 56.750 56.750 55.755 0.995 RESID 43 (D): CB 42.700 42.700 40.908 1.792 RESID 43 (D): H 7.690 7.690 8.069 -0.379 RESID 44 (W): N 118.500 118.500 121.124 -2.624 RESID 44 (W): HA 4.210 4.210 4.576 -0.366 RESID 44 (W): C 177.150 177.150 177.698 -0.548 RESID 44 (W): CA 59.387 59.387 58.512 0.875 RESID 44 (W): CB 30.310 30.310 30.742 -0.432 RESID 44 (W): H 7.464 7.464 7.452 0.012 RESID 45 (L): N 114.100 114.100 120.855 -6.755 RESID 45 (L): HA 4.175 4.175 4.059 0.116 RESID 45 (L): C 176.300 176.300 175.823 0.477 RESID 45 (L): CA 59.560 59.560 60.239 -0.679 RESID 45 (L): CB 39.220 39.220 39.373 -0.153 RESID 45 (L): H 7.550 7.550 8.365 -0.815 RESID 46 (P): HA 4.380 4.380 4.180 0.200 RESID 46 (P): C 176.799 176.799 177.475 -0.676 RESID 46 (P): CA 65.287 65.287 65.176 0.111 RESID 46 (P): CB 31.600 31.600 31.160 0.440 RESID 47 (Y): N 113.790 113.790 115.753 -1.963 RESID 47 (Y): HA 4.120 4.120 4.637 -0.517 RESID 47 (Y): C 175.730 175.730 177.842 -2.112 RESID 47 (Y): CA 59.200 59.200 57.487 1.713 RESID 47 (Y): CB 38.016 38.016 37.860 0.156 RESID 47 (Y): H 8.291 8.291 8.302 -0.011 RESID 48 (Q): N 116.524 116.524 120.103 -3.579 RESID 48 (Q): HA 3.885 3.885 4.012 -0.127 RESID 48 (Q): C 174.381 174.381 176.006 -1.625 RESID 48 (Q): CA 59.826 59.826 59.338 0.488 RESID 48 (Q): CB 31.000 31.000 28.729 2.271 RESID 48 (Q): H 7.300 7.300 7.455 -0.155 RESID 49 (D): N 114.657 114.657 113.318 1.339 RESID 49 (D): HA 4.687 4.687 4.734 -0.047 RESID 49 (D): C 176.307 176.307 175.102 1.205 RESID 49 (D): CA 51.735 51.735 53.712 -1.977 RESID 49 (D): CB 40.200 40.200 41.133 -0.932 RESID 49 (D): H 7.854 7.854 8.280 -0.426 RESID 50 (K): N 123.514 123.514 118.607 4.907 RESID 50 (K): HA 4.590 4.590 4.181 0.409 RESID 50 (K): C 172.964 172.964 174.880 -1.916 RESID 50 (K): CA 54.693 54.693 54.795 -0.102 RESID 50 (K): CB 33.500 33.500 35.425 -1.925 RESID 50 (K): H 7.833 7.833 7.562 0.271 RESID 51 (Y): N 118.375 118.375 115.571 2.804 RESID 51 (Y): HA 6.055 6.055 5.835 0.220 RESID 51 (Y): C 175.875 175.875 176.216 -0.341 RESID 51 (Y): CA 56.421 56.421 55.495 0.926 RESID 51 (Y): CB 42.477 42.477 41.414 1.063 RESID 51 (Y): H 7.745 7.745 7.967 -0.222 RESID 52 (V): N 112.527 112.527 114.162 -1.635 RESID 52 (V): HA 5.500 5.500 5.118 0.382 RESID 52 (V): C 173.910 173.910 174.097 -0.187 RESID 52 (V): CA 58.696 58.696 60.246 -1.550 RESID 52 (V): CB 36.492 36.492 35.650 0.842 RESID 52 (V): H 8.673 8.673 8.338 0.335 RESID 53 (L): N 124.294 124.294 123.638 0.656 RESID 53 (L): HA 4.900 4.900 5.296 -0.396 RESID 53 (L): C 175.070 175.070 174.495 0.575 RESID 53 (L): CA 52.566 52.566 53.577 -1.011 RESID 53 (L): CB 45.230 45.230 46.340 -1.111 RESID 53 (L): H 9.137 9.137 9.250 -0.113 RESID 54 (V): N 127.850 127.850 127.306 0.544 RESID 54 (V): HA 4.510 4.510 4.649 -0.139 RESID 54 (V): C 174.030 174.030 174.390 -0.360 RESID 54 (V): CA 61.825 61.825 61.178 0.647 RESID 54 (V): CB 32.691 32.691 33.153 -0.462 RESID 54 (V): H 8.619 8.619 9.009 -0.390 RESID 55 (V): N 127.181 127.181 128.624 -1.443 RESID 55 (V): HA 5.085 5.085 4.796 0.289 RESID 55 (V): C 174.942 174.942 174.493 0.449 RESID 55 (V): CA 60.069 60.069 61.296 -1.227 RESID 55 (V): CB 33.222 33.222 33.676 -0.454 RESID 55 (V): H 8.578 8.578 9.066 -0.488 RESID 56 (T): N 117.420 117.420 122.842 -5.422 RESID 56 (T): HA 5.590 5.590 5.136 0.454 RESID 56 (T): C 172.640 172.640 172.468 0.172 RESID 56 (T): CA 59.359 59.359 60.896 -1.537 RESID 56 (T): CB 70.715 70.715 70.830 -0.115 RESID 56 (T): H 8.710 8.710 8.964 -0.254 RESID 57 (S): HA 5.250 5.250 5.177 0.073 RESID 57 (S): CA 57.730 57.730 56.572 1.158 RESID 57 (S): CB 64.500 64.500 64.560 -0.060 RESID 57 (S): H 8.075 8.075 8.703 -0.628 RESID 58 (T): H 7.900 7.900 8.698 -0.798 RESID 59 (T): HA 4.900 4.900 4.082 0.818 RESID 59 (T): CA 61.200 61.200 65.939 -4.739 RESID 59 (T): CB 73.400 73.400 69.231 4.169 RESID 59 (T): H 9.230 9.230 7.792 1.438 RESID 60 (G): CA 46.500 46.500 45.362 1.138 RESID 61 (Q): HA 4.406 4.406 4.188 0.218 RESID 61 (Q): C 175.950 175.950 176.325 -0.375 RESID 61 (Q): CA 55.350 55.350 56.904 -1.554 RESID 61 (Q): CB 29.160 29.160 29.116 0.044 RESID 62 (G): N 108.420 108.420 105.109 3.311 RESID 62 (G): C 173.134 173.134 173.142 -0.008 RESID 62 (G): CA 45.784 45.784 44.849 0.935 RESID 62 (G): H 8.073 8.073 7.327 0.746 RESID 63 (D): N 118.400 118.400 119.891 -1.491 RESID 63 (D): HA 4.780 4.780 4.893 -0.113 RESID 63 (D): CA 53.296 53.296 52.513 0.783 RESID 63 (D): CB 42.740 42.740 44.034 -1.294 RESID 63 (D): H 7.248 7.248 8.397 -1.149 RESID 64 (L): HA 4.400 4.400 4.577 -0.177 RESID 64 (L): CA 53.150 53.150 51.870 1.280 RESID 64 (L): CB 41.687 41.687 42.990 -1.303 RESID 64 (L): H 8.445 8.445 8.080 0.365 RESID 65 (P): HA 4.293 4.293 4.470 -0.177 RESID 65 (P): CA 62.344 62.344 62.574 -0.230 RESID 65 (P): CB 32.480 32.480 32.635 -0.155 RESID 66 (D): N 121.200 121.200 121.686 -0.486 RESID 66 (D): HA 4.260 4.260 4.392 -0.132 RESID 66 (D): CA 57.630 57.630 56.395 1.235 RESID 66 (D): CB 40.800 40.800 41.038 -0.238 RESID 66 (D): H 8.605 8.605 8.702 -0.097 RESID 67 (S): HA 4.292 4.292 4.368 -0.076 RESID 67 (S): C 175.650 175.650 175.058 0.592 RESID 67 (S): CA 60.500 60.500 60.547 -0.047 RESID 67 (S): CB 63.530 63.530 63.959 -0.429 RESID 68 (I): N 120.550 120.550 121.222 -0.672 RESID 68 (I): HA 5.110 5.110 4.481 0.629 RESID 68 (I): C 174.713 174.713 176.527 -1.814 RESID 68 (I): CA 60.400 60.400 60.727 -0.327 RESID 68 (I): CB 43.240 43.240 39.478 3.762 RESID 68 (I): H 7.870 7.870 7.562 0.308 RESID 69 (V): N 125.740 125.740 123.421 2.319 RESID 69 (V): HA 3.745 3.745 3.673 0.072 RESID 69 (V): C 174.500 174.500 175.038 -0.538 RESID 69 (V): CA 68.550 68.550 69.495 -0.945 RESID 69 (V): CB 30.130 30.130 29.442 0.688 RESID 69 (V): H 7.428 7.428 8.421 -0.993 RESID 70 (P): HA 4.292 4.292 4.304 -0.012 RESID 70 (P): C 180.820 180.820 178.626 2.194 RESID 70 (P): CA 66.470 66.470 66.133 0.337 RESID 70 (P): CB 30.657 30.657 31.229 -0.572 RESID 71 (L): N 119.467 119.467 120.101 -0.634 RESID 71 (L): HA 3.845 3.845 3.987 -0.142 RESID 71 (L): C 176.489 176.489 178.076 -1.587 RESID 71 (L): CA 58.207 58.207 58.091 0.116 RESID 71 (L): CB 41.486 41.486 41.824 -0.338 RESID 71 (L): H 7.918 7.918 7.611 0.307 RESID 72 (F): N 119.361 119.361 119.181 0.180 RESID 72 (F): HA 3.145 3.145 3.274 -0.129 RESID 72 (F): C 175.968 175.968 177.161 -1.193 RESID 72 (F): CA 61.821 61.821 61.652 0.169 RESID 72 (F): CB 39.547 39.547 38.670 0.877 RESID 72 (F): H 7.903 7.903 8.692 -0.789 RESID 73 (Q): N 116.100 116.100 116.929 -0.829 RESID 73 (Q): HA 3.527 3.527 3.649 -0.122 RESID 73 (Q): C 177.871 177.871 178.517 -0.646 RESID 73 (Q): CA 58.140 58.140 58.754 -0.614 RESID 73 (Q): CB 28.147 28.147 28.498 -0.351 RESID 73 (Q): H 9.042 9.042 8.665 0.377 RESID 74 (G): N 107.110 107.110 108.515 -1.405 RESID 74 (G): C 175.894 175.894 176.115 -0.221 RESID 74 (G): CA 47.280 47.280 46.786 0.494 RESID 74 (G): H 8.045 8.045 8.004 0.041 RESID 75 (I): N 123.629 123.629 122.840 0.789 RESID 75 (I): HA 3.050 3.050 3.369 -0.319 RESID 75 (I): C 178.622 178.622 177.080 1.542 RESID 75 (I): CA 65.257 65.257 64.787 0.470 RESID 75 (I): CB 37.968 37.968 37.412 0.556 RESID 75 (I): H 8.174 8.174 8.093 0.081 RESID 76 (K): N 119.363 119.363 118.296 1.067 RESID 76 (K): HA 3.305 3.305 3.788 -0.483 RESID 76 (K): C 177.909 177.909 178.260 -0.351 RESID 76 (K): CA 59.705 59.705 59.205 0.500 RESID 76 (K): CB 32.350 32.350 31.920 0.430 RESID 76 (K): H 7.600 7.600 7.442 0.158 RESID 77 (D): N 115.190 115.190 118.000 -2.810 RESID 77 (D): HA 4.482 4.482 4.626 -0.144 RESID 77 (D): C 178.825 178.825 178.177 0.648 RESID 77 (D): CA 56.280 56.280 55.940 0.340 RESID 77 (D): CB 41.190 41.190 41.880 -0.691 RESID 77 (D): H 8.482 8.482 8.226 0.256 RESID 78 (S): N 112.576 112.576 116.068 -3.492 RESID 78 (S): HA 4.728 4.728 4.395 0.333 RESID 78 (S): C 174.556 174.556 175.053 -0.497 RESID 78 (S): CA 60.045 60.045 60.534 -0.489 RESID 78 (S): CB 64.643 64.643 63.930 0.713 RESID 78 (S): H 8.273 8.273 7.900 0.373 RESID 79 (L): N 120.833 120.833 120.947 -0.114 RESID 79 (L): HA 4.815 4.815 4.436 0.379 RESID 79 (L): C 176.251 176.251 179.019 -2.768 RESID 79 (L): CA 53.960 53.960 56.445 -2.485 RESID 79 (L): CB 39.196 39.196 42.288 -3.092 RESID 79 (L): H 7.025 7.025 7.520 -0.495 RESID 80 (G): N 108.861 108.861 107.330 1.531 RESID 80 (G): C 173.623 173.623 173.603 0.020 RESID 80 (G): CA 46.229 46.229 46.654 -0.425 RESID 80 (G): H 7.499 7.499 8.235 -0.736 RESID 81 (F): N 121.441 121.441 119.455 1.986 RESID 81 (F): HA 5.060 5.060 4.770 0.290 RESID 81 (F): C 174.411 174.411 172.515 1.896 RESID 81 (F): CA 57.211 57.211 57.219 -0.008 RESID 81 (F): CB 40.620 40.620 41.330 -0.710 RESID 81 (F): H 8.018 8.018 7.525 0.493 RESID 82 (Q): N 126.480 126.480 123.053 3.427 RESID 82 (Q): HA 4.890 4.890 4.636 0.254 RESID 82 (Q): C 172.700 172.700 173.365 -0.665 RESID 82 (Q): CA 54.177 54.177 52.075 2.102 RESID 82 (Q): CB 32.600 32.600 30.847 1.753 RESID 82 (Q): H 9.588 9.588 7.472 2.116 RESID 83 (P): HA 4.373 4.373 4.430 -0.057 RESID 83 (P): C 178.163 178.163 176.646 1.517 RESID 83 (P): CA 63.691 63.691 63.894 -0.203 RESID 83 (P): CB 31.865 31.865 32.860 -0.995 RESID 84 (N): N 116.900 116.900 115.655 1.245 RESID 84 (N): HA 4.769 4.769 4.849 -0.080 RESID 84 (N): C 173.332 173.332 173.627 -0.295 RESID 84 (N): CA 52.560 52.560 52.806 -0.246 RESID 84 (N): CB 39.260 39.260 40.624 -1.364 RESID 84 (N): H 8.578 8.578 8.315 0.263 RESID 85 (L): N 124.380 124.380 123.456 0.924 RESID 85 (L): HA 4.046 4.046 4.452 -0.406 RESID 85 (L): C 175.880 175.880 175.224 0.656 RESID 85 (L): CA 55.842 55.842 54.668 1.174 RESID 85 (L): CB 42.300 42.300 43.259 -0.959 RESID 85 (L): H 7.240 7.240 7.978 -0.738 RESID 86 (R): N 128.715 128.715 124.796 3.919 RESID 86 (R): HA 5.794 5.794 5.076 0.718 RESID 86 (R): C 175.554 175.554 174.658 0.896 RESID 86 (R): CA 54.442 54.442 54.101 0.341 RESID 86 (R): CB 32.873 32.873 34.128 -1.255 RESID 86 (R): H 7.732 7.732 8.186 -0.454 RESID 87 (Y): N 117.420 117.420 119.226 -1.806 RESID 87 (Y): HA 6.765 6.765 5.584 1.181 RESID 87 (Y): C 172.931 172.931 173.198 -0.267 RESID 87 (Y): CA 55.261 55.261 56.547 -1.286 RESID 87 (Y): CB 44.938 44.938 41.752 3.186 RESID 87 (Y): H 8.783 8.783 8.135 0.648 RESID 88 (G): N 107.765 107.765 105.654 2.111 RESID 88 (G): C 172.621 172.621 171.026 1.595 RESID 88 (G): CA 43.861 43.861 42.626 1.236 RESID 88 (G): H 8.905 8.905 8.801 0.104 RESID 89 (V): N 118.180 118.180 118.482 -0.302 RESID 89 (V): HA 5.001 5.001 4.939 0.062 RESID 89 (V): C 172.939 172.939 172.821 0.118 RESID 89 (V): CA 60.999 60.999 60.124 0.875 RESID 89 (V): CB 36.398 36.398 35.002 1.396 RESID 89 (V): H 7.499 7.499 8.092 -0.593 RESID 90 (I): N 125.000 125.000 126.878 -1.878 RESID 90 (I): HA 4.127 4.127 4.202 -0.075 RESID 90 (I): C 173.099 173.099 173.531 -0.432 RESID 90 (I): CA 60.488 60.488 59.805 0.683 RESID 90 (I): CB 40.398 40.398 40.559 -0.161 RESID 90 (I): H 8.810 8.810 8.920 -0.110 RESID 91 (A): N 129.036 129.036 129.883 -0.847 RESID 91 (A): HA 5.326 5.326 5.388 -0.062 RESID 91 (A): C 174.000 174.000 175.678 -1.678 RESID 91 (A): CA 49.000 49.000 49.669 -0.669 RESID 91 (A): CB 22.100 22.100 21.074 1.026 RESID 91 (A): H 9.253 9.253 8.920 0.333 RESID 92 (L): HA 4.931 4.931 5.154 -0.223 RESID 92 (L): C 177.366 177.366 177.066 0.300 RESID 92 (L): CA 54.917 54.917 54.010 0.907 RESID 92 (L): CB 43.400 43.400 45.925 -2.525 RESID 93 (G): N 110.663 110.663 108.632 2.031 RESID 93 (G): C 172.029 172.029 171.946 0.083 RESID 93 (G): CA 45.730 45.730 46.009 -0.279 RESID 93 (G): H 8.687 8.687 8.861 -0.174 RESID 94 (D): N 119.304 119.304 121.835 -2.531 RESID 94 (D): HA 5.260 5.260 5.580 -0.320 RESID 94 (D): C 176.978 176.978 177.807 -0.829 RESID 94 (D): CA 53.607 53.607 51.781 1.827 RESID 94 (D): CB 43.000 43.000 43.022 -0.022 RESID 94 (D): H 8.129 8.129 8.647 -0.518 RESID 95 (S): N 123.897 123.897 123.092 0.805 RESID 95 (S): HA 3.895 3.895 4.026 -0.131 RESID 95 (S): C 175.243 175.243 175.488 -0.245 RESID 95 (S): CA 60.183 60.183 60.343 -0.161 RESID 95 (S): CB 61.700 61.700 62.460 -0.760 RESID 95 (S): H 8.878 8.878 9.527 -0.649 RESID 96 (S): N 119.248 119.248 117.151 2.097 RESID 96 (S): HA 4.209 4.209 4.191 0.018 RESID 96 (S): C 173.900 173.900 175.057 -1.157 RESID 96 (S): CA 60.197 60.197 60.036 0.161 RESID 96 (S): CB 63.000 63.000 63.517 -0.517 RESID 96 (S): H 9.124 9.124 8.270 0.854 RESID 97 (Y): N 120.889 120.889 120.506 0.383 RESID 97 (Y): HA 4.888 4.888 4.511 0.377 RESID 97 (Y): C 175.972 175.972 178.035 -2.063 RESID 97 (Y): CA 55.750 55.750 58.678 -2.928 RESID 97 (Y): CB 39.820 39.820 38.746 1.074 RESID 97 (Y): H 7.664 7.664 7.762 -0.098 RESID 98 (V): N 116.952 116.952 122.014 -5.062 RESID 98 (V): HA 4.060 4.060 3.815 0.245 RESID 98 (V): C 175.969 175.969 176.647 -0.678 RESID 98 (V): CA 62.840 62.840 65.117 -2.277 RESID 98 (V): CB 32.600 32.600 31.724 0.876 RESID 98 (V): H 7.970 7.970 8.629 -0.659 RESID 99 (N): N 118.156 118.156 117.470 0.686 RESID 99 (N): HA 4.511 4.511 4.795 -0.284 RESID 99 (N): C 174.329 174.329 175.872 -1.543 RESID 99 (N): CA 53.031 53.031 52.787 0.244 RESID 99 (N): CB 37.238 37.238 38.224 -0.986 RESID 99 (N): H 8.296 8.296 8.226 0.070 RESID 100 (F): N 118.649 118.649 120.361 -1.712 RESID 100 (F): HA 4.415 4.415 4.043 0.372 RESID 100 (F): C 174.400 174.400 175.375 -0.975 RESID 100 (F): CA 58.190 58.190 61.543 -3.353 RESID 100 (F): CB 39.679 39.679 38.215 1.464 RESID 100 (F): H 7.855 7.855 8.078 -0.223 RESID 101 (C): HA 3.585 3.585 4.275 -0.690 RESID 101 (C): CA 62.740 62.740 55.778 6.962 RESID 101 (C): CB 26.000 26.000 27.700 -1.700 RESID 101 (C): H 9.240 9.240 7.893 1.347 RESID 102 (N): HA 4.220 4.220 4.392 -0.172 RESID 102 (N): CA 57.200 57.200 57.370 -0.170 RESID 102 (N): CB 38.600 38.600 37.529 1.071 RESID 102 (N): H 8.300 8.300 8.864 -0.564 RESID 103 (G): C 175.690 175.690 175.892 -0.202 RESID 103 (G): CA 47.350 47.350 47.217 0.133 RESID 104 (G): N 106.150 106.150 108.940 -2.790 RESID 104 (G): C 174.570 174.570 176.104 -1.534 RESID 104 (G): CA 47.350 47.350 45.924 1.426 RESID 104 (G): H 7.108 7.108 7.676 -0.568 RESID 105 (K): N 120.732 120.732 122.142 -1.410 RESID 105 (K): HA 3.937 3.937 3.941 -0.004 RESID 105 (K): C 179.706 179.706 179.063 0.643 RESID 105 (K): CA 60.308 60.308 60.009 0.299 RESID 105 (K): CB 31.797 31.797 32.127 -0.330 RESID 105 (K): H 7.708 7.708 7.406 0.302 RESID 106 (Q): N 119.087 119.087 117.599 1.488 RESID 106 (Q): HA 4.142 4.142 4.190 -0.048 RESID 106 (Q): C 179.418 179.418 178.521 0.897 RESID 106 (Q): CA 58.875 58.875 58.588 0.287 RESID 106 (Q): CB 28.759 28.759 28.389 0.370 RESID 106 (Q): H 8.738 8.738 8.663 0.075 RESID 107 (F): N 123.088 123.088 119.575 3.513 RESID 107 (F): HA 4.250 4.250 4.311 -0.061 RESID 107 (F): C 178.403 178.403 177.841 0.562 RESID 107 (F): CA 62.185 62.185 61.894 0.291 RESID 107 (F): CB 39.451 39.451 38.956 0.495 RESID 107 (F): H 7.922 7.922 7.734 0.188 RESID 108 (D): N 117.118 117.118 120.253 -3.135 RESID 108 (D): HA 4.374 4.374 4.642 -0.268 RESID 108 (D): C 176.973 176.973 178.252 -1.279 RESID 108 (D): CA 58.429 58.429 57.585 0.844 RESID 108 (D): CB 44.123 44.123 41.196 2.927 RESID 108 (D): H 8.305 8.305 8.325 -0.020 RESID 109 (A): N 118.590 118.590 122.702 -4.112 RESID 109 (A): HA 4.050 4.050 4.103 -0.053 RESID 109 (A): C 180.430 180.430 179.649 0.781 RESID 109 (A): CA 55.196 55.196 55.086 0.110 RESID 109 (A): CB 18.107 18.107 18.368 -0.261 RESID 109 (A): H 8.332 8.332 8.153 0.179 RESID 110 (L): N 120.402 120.402 120.293 0.109 RESID 110 (L): HA 4.085 4.085 3.853 0.232 RESID 110 (L): C 177.801 177.801 179.091 -1.290 RESID 110 (L): CA 57.640 57.640 57.551 0.089 RESID 110 (L): CB 41.756 41.756 40.870 0.886 RESID 110 (L): H 7.868 7.868 7.728 0.140 RESID 111 (L): N 116.945 116.945 117.252 -0.307 RESID 111 (L): HA 3.718 3.718 3.812 -0.094 RESID 111 (L): C 179.838 179.838 179.443 0.395 RESID 111 (L): CA 57.965 57.965 57.871 0.094 RESID 111 (L): CB 38.860 38.860 41.359 -2.499 RESID 111 (L): H 7.704 7.704 7.458 0.246 RESID 112 (Q): N 118.484 118.484 117.299 1.185 RESID 112 (Q): HA 4.141 4.141 4.097 0.044 RESID 112 (Q): C 181.218 181.218 178.787 2.431 RESID 112 (Q): CA 58.966 58.966 58.059 0.907 RESID 112 (Q): CB 29.260 29.260 28.018 1.242 RESID 112 (Q): H 8.441 8.441 7.693 0.748 RESID 113 (E): N 122.905 122.905 119.131 3.774 RESID 113 (E): HA 4.181 4.181 4.061 0.120 RESID 113 (E): C 178.001 178.001 177.939 0.062 RESID 113 (E): CA 58.985 58.985 58.457 0.528 RESID 113 (E): CB 29.270 29.270 29.364 -0.094 RESID 113 (E): H 8.305 8.305 8.168 0.137 RESID 114 (Q): N 117.332 117.332 117.977 -0.645 RESID 114 (Q): HA 4.595 4.595 4.232 0.363 RESID 114 (Q): C 174.538 174.538 177.298 -2.760 RESID 114 (Q): CA 56.417 56.417 57.574 -1.157 RESID 114 (Q): CB 25.830 25.830 29.978 -4.148 RESID 114 (Q): H 7.520 7.520 7.484 0.036 RESID 115 (S): N 109.100 109.100 109.953 -0.853 RESID 115 (S): HA 4.200 4.200 4.432 -0.232 RESID 115 (S): C 172.302 172.302 173.005 -0.703 RESID 115 (S): CA 60.400 60.400 58.483 1.917 RESID 115 (S): CB 61.325 61.325 64.499 -3.174 RESID 115 (S): H 7.950 7.950 8.139 -0.189 RESID 116 (A): N 121.059 121.059 125.760 -4.701 RESID 116 (A): HA 4.794 4.794 4.270 0.524 RESID 116 (A): C 176.774 176.774 176.724 0.050 RESID 116 (A): CA 51.690 51.690 52.544 -0.854 RESID 116 (A): CB 21.365 21.365 19.926 1.439 RESID 116 (A): H 7.813 7.813 7.934 -0.121 RESID 117 (Q): N 118.000 118.000 120.274 -2.274 RESID 117 (Q): HA 4.618 4.618 4.456 0.162 RESID 117 (Q): C 173.769 173.769 176.168 -2.399 RESID 117 (Q): CA 54.556 54.556 55.840 -1.284 RESID 117 (Q): CB 30.735 30.735 30.047 0.688 RESID 117 (Q): H 8.591 8.591 8.670 -0.079 RESID 118 (R): N 127.947 127.947 119.780 8.167 RESID 118 (R): HA 3.308 3.308 5.180 -1.872 RESID 118 (R): C 176.758 176.758 175.805 0.953 RESID 118 (R): CA 56.186 56.186 54.741 1.445 RESID 118 (R): CB 30.310 30.310 32.743 -2.433 RESID 118 (R): H 8.659 8.659 8.483 0.176 RESID 119 (V): N 131.939 131.939 121.438 10.501 RESID 119 (V): HA 4.113 4.113 4.313 -0.200 RESID 119 (V): C 176.775 176.775 176.184 0.591 RESID 119 (V): CA 62.174 62.174 60.802 1.372 RESID 119 (V): CB 32.394 32.394 34.220 -1.826 RESID 119 (V): H 9.520 9.520 8.721 0.799 RESID 120 (G): N 116.074 116.074 116.311 -0.237 RESID 120 (G): C 172.757 172.757 173.601 -0.844 RESID 120 (G): CA 43.898 43.898 45.642 -1.744 RESID 120 (G): H 8.755 8.755 8.487 0.268 RESID 121 (E): N 118.754 118.754 119.984 -1.230 RESID 121 (E): HA 4.666 4.666 4.824 -0.158 RESID 121 (E): C 177.419 177.419 176.163 1.256 RESID 121 (E): CA 54.491 54.491 54.736 -0.245 RESID 121 (E): CB 31.498 31.498 33.015 -1.517 RESID 121 (E): H 8.594 8.594 8.658 -0.064 RESID 122 (M): N 122.642 122.642 121.659 0.983 RESID 122 (M): HA 4.415 4.415 4.969 -0.554 RESID 122 (M): C 175.351 175.351 174.875 0.476 RESID 122 (M): CA 57.024 57.024 54.975 2.049 RESID 122 (M): CB 34.210 34.210 33.141 1.069 RESID 122 (M): H 8.892 8.892 8.565 0.327 RESID 123 (L): N 129.535 129.535 122.323 7.212 RESID 123 (L): HA 4.350 4.350 4.431 -0.081 RESID 123 (L): C 173.124 173.124 174.469 -1.345 RESID 123 (L): CA 53.739 53.739 52.955 0.784 RESID 123 (L): CB 41.078 41.078 42.839 -1.761 RESID 123 (L): H 7.868 7.868 7.635 0.233 RESID 124 (L): N 127.120 127.120 125.912 1.208 RESID 124 (L): HA 5.055 5.055 4.728 0.327 RESID 124 (L): C 176.379 176.379 176.255 0.124 RESID 124 (L): CA 53.550 53.550 53.203 0.347 RESID 124 (L): CB 41.378 41.378 42.418 -1.040 RESID 124 (L): H 8.346 8.346 8.252 0.094 RESID 125 (I): N 124.337 124.337 125.087 -0.750 RESID 125 (I): HA 4.180 4.180 4.125 0.055 RESID 125 (I): C 174.303 174.303 174.667 -0.364 RESID 125 (I): CA 61.100 61.100 61.697 -0.597 RESID 125 (I): CB 39.943 39.943 40.050 -0.107 RESID 125 (I): H 8.974 8.974 8.694 0.280 RESID 126 (D): N 127.113 127.113 128.630 -1.517 RESID 126 (D): HA 5.115 5.115 5.533 -0.418 RESID 126 (D): C 176.766 176.766 176.342 0.424 RESID 126 (D): CA 51.847 51.847 52.188 -0.341 RESID 126 (D): CB 41.100 41.100 42.316 -1.216 RESID 126 (D): H 9.397 9.397 8.957 0.440 RESID 127 (A): N 131.178 131.178 131.577 -0.399 RESID 127 (A): HA 4.316 4.316 4.565 -0.249 RESID 127 (A): C 178.530 178.530 178.908 -0.378 RESID 127 (A): CA 53.847 53.847 53.969 -0.122 RESID 127 (A): CB 18.792 18.792 19.090 -0.298 RESID 127 (A): H 9.696 9.696 9.218 0.478 RESID 128 (S): N 112.064 112.064 113.035 -0.971 RESID 128 (S): HA 4.224 4.224 4.189 0.035 RESID 128 (S): C 175.000 175.000 175.496 -0.496 RESID 128 (S): CA 61.246 61.246 60.581 0.665 RESID 128 (S): CB 63.310 63.310 63.412 -0.102 RESID 128 (S): H 8.373 8.373 8.311 0.062 RESID 129 (E): N 119.468 119.468 118.363 1.105 RESID 129 (E): HA 4.400 4.400 4.430 -0.030 RESID 129 (E): C 175.947 175.947 175.924 0.023 RESID 129 (E): CA 56.415 56.415 56.824 -0.409 RESID 129 (E): CB 31.730 31.730 32.063 -0.333 RESID 129 (E): H 7.267 7.267 7.539 -0.272 RESID 130 (N): N 115.968 115.968 118.450 -2.482 RESID 130 (N): HA 5.166 5.166 5.105 0.061 RESID 130 (N): C 172.000 172.000 174.082 -2.082 RESID 130 (N): CA 50.223 50.223 51.077 -0.854 RESID 130 (N): CB 39.666 39.666 39.957 -0.291 RESID 130 (N): H 8.072 8.072 8.241 -0.169 RESID 131 (P): HA 4.550 4.550 4.462 0.088 RESID 131 (P): C 176.400 176.400 176.059 0.341 RESID 131 (P): CA 63.500 63.500 63.865 -0.365 RESID 131 (P): CB 32.300 32.300 31.784 0.516 RESID 132 (E): N 119.000 119.000 119.316 -0.316 RESID 132 (E): HA 5.020 5.020 4.750 0.270 RESID 132 (E): C 174.200 174.200 175.327 -1.127 RESID 132 (E): CA 53.000 53.000 53.429 -0.430 RESID 132 (E): CB 29.700 29.700 28.961 0.739 RESID 132 (E): H 7.690 7.690 8.305 -0.615 RESID 133 (P): HA 4.000 4.000 4.243 -0.243 RESID 133 (P): C 177.391 177.391 178.140 -0.749 RESID 133 (P): CA 65.469 65.469 65.026 0.443 RESID 133 (P): CB 32.145 32.145 31.886 0.259 RESID 134 (E): N 122.846 122.846 118.301 4.545 RESID 134 (E): HA 5.220 5.220 4.244 0.976 RESID 134 (E): C 178.385 178.385 178.876 -0.491 RESID 134 (E): CA 57.592 57.592 59.154 -1.562 RESID 134 (E): CB 26.590 26.590 28.785 -2.195 RESID 134 (E): H 10.707 10.707 8.886 1.821 RESID 135 (T): N 113.016 113.016 111.581 1.435 RESID 135 (T): HA 4.182 4.182 4.158 0.024 RESID 135 (T): C 176.460 176.460 175.764 0.696 RESID 135 (T): CA 64.752 64.752 64.936 -0.184 RESID 135 (T): CB 69.248 69.248 68.853 0.395 RESID 135 (T): H 8.168 8.168 8.308 -0.140 RESID 136 (E): N 118.978 118.978 121.833 -2.855 RESID 136 (E): HA 4.564 4.564 4.366 0.198 RESID 136 (E): C 178.370 178.370 178.527 -0.157 RESID 136 (E): CA 56.913 56.913 58.537 -1.624 RESID 136 (E): CB 32.100 32.100 30.115 1.985 RESID 136 (E): H 7.680 7.680 7.922 -0.242 RESID 137 (S): N 116.501 116.501 115.369 1.132 RESID 137 (S): HA 4.033 4.033 4.269 -0.236 RESID 137 (S): C 175.670 175.670 176.616 -0.946 RESID 137 (S): CA 62.330 62.330 61.640 0.690 RESID 137 (S): CB 61.380 61.380 63.269 -1.889 RESID 137 (S): H 8.824 8.824 8.061 0.763 RESID 138 (N): N 123.517 123.517 121.709 1.808 RESID 138 (N): HA 4.591 4.591 4.683 -0.092 RESID 138 (N): C 175.700 175.700 175.132 0.568 RESID 138 (N): CA 57.486 57.486 57.264 0.222 RESID 138 (N): CB 34.253 34.253 36.791 -2.538 RESID 138 (N): H 8.564 8.564 8.625 -0.061 RESID 139 (P): HA 4.455 4.455 4.378 0.077 RESID 139 (P): C 180.033 180.033 178.839 1.194 RESID 139 (P): CA 65.610 65.610 65.247 0.363 RESID 139 (P): CB 30.536 30.536 31.320 -0.784 RESID 140 (W): N 119.700 119.700 122.063 -2.363 RESID 140 (W): HA 4.333 4.333 4.472 -0.139 RESID 140 (W): C 179.195 179.195 178.021 1.174 RESID 140 (W): CA 62.180 62.180 61.830 0.350 RESID 140 (W): CB 30.751 30.751 29.549 1.202 RESID 140 (W): H 7.057 7.057 7.494 -0.437 RESID 141 (V): N 122.879 122.879 118.995 3.884 RESID 141 (V): HA 3.736 3.736 3.613 0.123 RESID 141 (V): C 177.416 177.416 178.512 -1.096 RESID 141 (V): CA 66.716 66.716 67.194 -0.478 RESID 141 (V): CB 31.432 31.432 31.741 -0.308 RESID 141 (V): H 9.629 9.629 8.903 0.726 RESID 142 (E): N 119.965 119.965 120.206 -0.241 RESID 142 (E): HA 3.732 3.732 3.933 -0.201 RESID 142 (E): C 178.800 178.800 178.250 0.550 RESID 142 (E): CA 59.332 59.332 59.865 -0.533 RESID 142 (E): CB 29.560 29.560 29.820 -0.260 RESID 142 (E): H 8.551 8.551 8.326 0.225 RESID 143 (H): N 115.364 115.364 119.613 -4.249 RESID 143 (H): HA 4.290 4.290 4.223 0.067 RESID 143 (H): C 177.840 177.840 176.842 0.998 RESID 143 (H): CA 59.363 59.363 59.625 -0.262 RESID 143 (H): CB 29.362 29.362 29.880 -0.518 RESID 143 (H): H 7.380 7.380 8.016 -0.636 RESID 144 (W): N 126.680 126.680 121.207 5.473 RESID 144 (W): HA 3.334 3.334 3.837 -0.503 RESID 144 (W): C 178.200 178.200 178.432 -0.232 RESID 144 (W): CA 62.960 62.960 60.878 2.082 RESID 144 (W): CB 28.525 28.525 28.334 0.192 RESID 144 (W): H 9.215 9.215 8.660 0.555 RESID 145 (G): N 100.130 100.130 105.297 -5.167 RESID 145 (G): C 177.391 177.391 175.426 1.965 RESID 145 (G): CA 46.760 46.760 47.057 -0.297 RESID 145 (G): H 8.834 8.834 8.490 0.344 RESID 146 (T): N 110.831 110.831 112.949 -2.118 RESID 146 (T): HA 4.319 4.319 4.041 0.278 RESID 146 (T): C 175.574 175.574 175.606 -0.032 RESID 146 (T): CA 63.260 63.260 63.783 -0.523 RESID 146 (T): CB 69.660 69.660 68.555 1.105 RESID 146 (T): H 7.594 7.594 7.445 0.149 RESID 147 (L): N 120.678 120.678 120.267 0.411 RESID 147 (L): HA 4.058 4.058 4.071 -0.013 RESID 147 (L): C 177.176 177.176 176.358 0.818 RESID 147 (L): CA 54.314 54.314 55.505 -1.191 RESID 147 (L): CB 41.228 41.228 41.571 -0.343 RESID 147 (L): H 7.458 7.458 7.432 0.026 RESID 148 (L): N 117.062 117.062 117.815 -0.753 RESID 148 (L): HA 3.718 3.718 3.901 -0.183 RESID 148 (L): C 175.570 175.570 176.751 -1.181 RESID 148 (L): CA 53.951 53.951 53.769 0.182 RESID 148 (L): CB 39.600 39.600 41.163 -1.562 RESID 148 (L): H 6.482 6.482 6.774 -0.292 N HA C CA CB H RESID 3 (E): 0.623 -0.201 -0.629 0.652 -0.723 0.065 RESID 4 (I): -4.650 0.204 0.484 -0.339 3.416 -0.377 RESID 5 (G): 4.355 ----- -1.673 0.172 ----- 0.193 RESID 6 (I): 0.886 0.081 -0.570 -0.646 -2.049 -0.162 RESID 7 (F): -0.104 -0.566 -0.572 2.037 0.758 -0.607 RESID 8 (V): 2.853 -0.152 0.005 0.846 0.965 0.851 RESID 9 (G): -1.807 ----- 0.725 0.647 ----- 0.463 RESID 12 (Y): ----- -0.019 -0.398 0.434 -0.897 ----- RESID 13 (G): 1.025 ----- 1.633 1.050 ----- -0.131 RESID 17 (L): ----- 0.245 2.006 0.339 -0.398 ----- RESID 18 (V): -0.231 -0.294 0.362 1.307 1.100 -0.155 RESID 19 (A): 0.061 -0.147 -1.120 -0.198 1.867 -0.737 RESID 20 (E): 0.683 0.011 1.539 0.410 0.050 0.819 RESID 21 (E): 1.461 -0.052 0.508 0.082 0.213 0.581 RESID 22 (A): -1.294 -0.030 -0.557 -0.898 -0.550 -0.394 RESID 23 (E): -0.229 -0.590 -0.224 0.542 -0.692 -0.046 RESID 24 (A): 0.486 -0.083 1.245 0.408 -0.622 -0.035 RESID 25 (I): 0.821 -0.078 0.491 -0.822 0.798 -0.713 RESID 26 (L): -1.427 0.030 0.185 -0.557 -0.151 -0.196 RESID 27 (T): 1.901 0.252 2.633 -0.505 -0.276 0.437 RESID 28 (A): 3.960 0.068 -0.285 0.554 -0.696 -0.130 RESID 29 (Q): -0.955 -0.091 -0.365 0.019 -0.064 -1.099 RESID 30 (G): -1.190 ----- 1.544 -0.059 ----- 0.181 RESID 31 (H): 1.993 -0.105 1.004 1.363 -0.050 -0.536 RESID 32 (K): -0.321 0.253 -0.322 0.146 1.248 -0.105 RESID 33 (A): 0.959 0.209 -1.119 -0.606 0.627 0.859 RESID 34 (T): -0.430 -0.337 -1.869 0.319 -0.646 -0.962 RESID 35 (V): 2.071 -0.119 -0.846 -0.215 0.922 -0.403 RESID 36 (F): 0.463 -0.064 -0.034 1.007 0.347 0.003 RESID 37 (E): -1.438 0.066 -0.067 -0.742 0.612 -0.161 RESID 38 (D): -1.207 0.359 -0.734 0.661 -0.082 0.958 RESID 39 (P): ----- 0.088 -0.125 -0.176 1.512 ----- RESID 40 (E): -2.230 0.091 -0.607 -0.129 2.058 0.215 RESID 41 (L): -0.057 -0.357 1.207 0.943 -0.058 0.500 RESID 42 (S): -3.349 -0.235 1.121 0.796 -0.745 -0.113 RESID 43 (D): -0.809 -0.183 -0.074 0.995 1.792 -0.379 RESID 44 (W): -2.624 -0.366 -0.548 0.875 -0.432 0.012 RESID 45 (L): -6.755 0.116 0.477 -0.679 -0.153 -0.815 RESID 46 (P): ----- 0.200 -0.676 0.111 0.440 ----- RESID 47 (Y): -1.963 -0.517 -2.112 1.713 0.156 -0.011 RESID 48 (Q): -3.579 -0.127 -1.625 0.488 2.271 -0.155 RESID 49 (D): 1.339 -0.047 1.205 -1.977 -0.932 -0.426 RESID 50 (K): 4.907 0.409 -1.916 -0.102 -1.925 0.271 RESID 51 (Y): 2.804 0.220 -0.341 0.926 1.063 -0.222 RESID 52 (V): -1.635 0.382 -0.187 -1.550 0.842 0.335 RESID 53 (L): 0.656 -0.396 0.575 -1.011 -1.111 -0.113 RESID 54 (V): 0.544 -0.139 -0.360 0.647 -0.462 -0.390 RESID 55 (V): -1.443 0.289 0.449 -1.227 -0.454 -0.488 RESID 56 (T): -5.422 0.454 0.172 -1.537 -0.115 -0.254 RESID 57 (S): ----- 0.073 ----- 1.158 -0.060 -0.628 RESID 58 (T): ----- ----- ----- ----- ----- -0.798 RESID 59 (T): ----- 0.818 ----- -4.739 4.169 1.438 RESID 60 (G): ----- ----- ----- 1.138 ----- ----- RESID 61 (Q): ----- 0.218 -0.375 -1.554 0.044 ----- RESID 62 (G): 3.311 ----- -0.008 0.935 ----- 0.746 RESID 63 (D): -1.491 -0.113 ----- 0.783 -1.294 -1.149 RESID 64 (L): ----- -0.177 ----- 1.280 -1.303 0.365 RESID 65 (P): ----- -0.177 ----- -0.230 -0.155 ----- RESID 66 (D): -0.486 -0.132 ----- 1.235 -0.238 -0.097 RESID 67 (S): ----- -0.076 0.592 -0.047 -0.429 ----- RESID 68 (I): -0.672 0.629 -1.814 -0.327 3.762 0.308 RESID 69 (V): 2.319 0.072 -0.538 -0.945 0.688 -0.993 RESID 70 (P): ----- -0.012 2.194 0.337 -0.572 ----- RESID 71 (L): -0.634 -0.142 -1.587 0.116 -0.338 0.307 RESID 72 (F): 0.180 -0.129 -1.193 0.169 0.877 -0.789 RESID 73 (Q): -0.829 -0.122 -0.646 -0.614 -0.351 0.377 RESID 74 (G): -1.405 ----- -0.221 0.494 ----- 0.041 RESID 75 (I): 0.789 -0.319 1.542 0.470 0.556 0.081 RESID 76 (K): 1.067 -0.483 -0.351 0.500 0.430 0.158 RESID 77 (D): -2.810 -0.144 0.648 0.340 -0.691 0.256 RESID 78 (S): -3.492 0.333 -0.497 -0.489 0.713 0.373 RESID 79 (L): -0.114 0.379 -2.768 -2.485 -3.092 -0.495 RESID 80 (G): 1.531 ----- 0.020 -0.425 ----- -0.736 RESID 81 (F): 1.986 0.290 1.896 -0.008 -0.710 0.493 RESID 82 (Q): 3.427 0.254 -0.665 2.102 1.753 2.116 RESID 83 (P): ----- -0.057 1.517 -0.203 -0.995 ----- RESID 84 (N): 1.245 -0.080 -0.295 -0.246 -1.364 0.263 RESID 85 (L): 0.924 -0.406 0.656 1.174 -0.959 -0.738 RESID 86 (R): 3.919 0.718 0.896 0.341 -1.255 -0.454 RESID 87 (Y): -1.806 1.181 -0.267 -1.286 3.186 0.648 RESID 88 (G): 2.111 ----- 1.595 1.236 ----- 0.104 RESID 89 (V): -0.302 0.062 0.118 0.875 1.396 -0.593 RESID 90 (I): -1.878 -0.075 -0.432 0.683 -0.161 -0.110 RESID 91 (A): -0.847 -0.062 -1.678 -0.669 1.026 0.333 RESID 92 (L): ----- -0.223 0.300 0.907 -2.525 ----- RESID 93 (G): 2.031 ----- 0.083 -0.279 ----- -0.174 RESID 94 (D): -2.531 -0.320 -0.829 1.827 -0.022 -0.518 RESID 95 (S): 0.805 -0.131 -0.245 -0.161 -0.760 -0.649 RESID 96 (S): 2.097 0.018 -1.157 0.161 -0.517 0.854 RESID 97 (Y): 0.383 0.377 -2.063 -2.928 1.074 -0.098 RESID 98 (V): -5.062 0.245 -0.678 -2.277 0.876 -0.659 RESID 99 (N): 0.686 -0.284 -1.543 0.244 -0.986 0.070 RESID 100 (F): -1.712 0.372 -0.975 -3.353 1.464 -0.223 RESID 101 (C): ----- -0.690 ----- 6.962 -1.700 1.347 RESID 102 (N): ----- -0.172 ----- -0.170 1.071 -0.564 RESID 103 (G): ----- ----- -0.202 0.133 ----- ----- RESID 104 (G): -2.790 ----- -1.534 1.426 ----- -0.568 RESID 105 (K): -1.410 -0.004 0.643 0.299 -0.330 0.302 RESID 106 (Q): 1.488 -0.048 0.897 0.287 0.370 0.075 RESID 107 (F): 3.513 -0.061 0.562 0.291 0.495 0.188 RESID 108 (D): -3.135 -0.268 -1.279 0.844 2.927 -0.020 RESID 109 (A): -4.112 -0.053 0.781 0.110 -0.261 0.179 RESID 110 (L): 0.109 0.232 -1.290 0.089 0.886 0.140 RESID 111 (L): -0.307 -0.094 0.395 0.094 -2.499 0.246 RESID 112 (Q): 1.185 0.044 2.431 0.907 1.242 0.748 RESID 113 (E): 3.774 0.120 0.062 0.528 -0.094 0.137 RESID 114 (Q): -0.645 0.363 -2.760 -1.157 -4.148 0.036 RESID 115 (S): -0.853 -0.232 -0.703 1.917 -3.174 -0.189 RESID 116 (A): -4.701 0.524 0.050 -0.854 1.439 -0.121 RESID 117 (Q): -2.274 0.162 -2.399 -1.284 0.688 -0.079 RESID 118 (R): 8.167 -1.872 0.953 1.445 -2.433 0.176 RESID 119 (V): 10.501 -0.200 0.591 1.372 -1.826 0.799 RESID 120 (G): -0.237 ----- -0.844 -1.744 ----- 0.268 RESID 121 (E): -1.230 -0.158 1.256 -0.245 -1.517 -0.064 RESID 122 (M): 0.983 -0.554 0.476 2.049 1.069 0.327 RESID 123 (L): 7.212 -0.081 -1.345 0.784 -1.761 0.233 RESID 124 (L): 1.208 0.327 0.124 0.347 -1.040 0.094 RESID 125 (I): -0.750 0.055 -0.364 -0.597 -0.107 0.280 RESID 126 (D): -1.517 -0.418 0.424 -0.341 -1.216 0.440 RESID 127 (A): -0.399 -0.249 -0.378 -0.122 -0.298 0.478 RESID 128 (S): -0.971 0.035 -0.496 0.665 -0.102 0.062 RESID 129 (E): 1.105 -0.030 0.023 -0.409 -0.333 -0.272 RESID 130 (N): -2.482 0.061 -2.082 -0.854 -0.291 -0.169 RESID 131 (P): ----- 0.088 0.341 -0.365 0.516 ----- RESID 132 (E): -0.316 0.270 -1.127 -0.430 0.739 -0.615 RESID 133 (P): ----- -0.243 -0.749 0.443 0.259 ----- RESID 134 (E): 4.545 0.976 -0.491 -1.562 -2.195 1.821 RESID 135 (T): 1.435 0.024 0.696 -0.184 0.395 -0.140 RESID 136 (E): -2.855 0.198 -0.157 -1.624 1.985 -0.242 RESID 137 (S): 1.132 -0.236 -0.946 0.690 -1.889 0.763 RESID 138 (N): 1.808 -0.092 0.568 0.222 -2.538 -0.061 RESID 139 (P): ----- 0.077 1.194 0.363 -0.784 ----- RESID 140 (W): -2.363 -0.139 1.174 0.350 1.202 -0.437 RESID 141 (V): 3.884 0.123 -1.096 -0.478 -0.308 0.726 RESID 142 (E): -0.241 -0.201 0.550 -0.533 -0.260 0.225 RESID 143 (H): -4.249 0.067 0.998 -0.262 -0.518 -0.636 RESID 144 (W): 5.473 -0.503 -0.232 2.082 0.192 0.555 RESID 145 (G): -5.167 ----- 1.965 -0.297 ----- 0.344 RESID 146 (T): -2.118 0.278 -0.032 -0.523 1.105 0.149 RESID 147 (L): 0.411 -0.013 0.818 -1.191 -0.343 0.026 RESID 148 (L): -0.753 -0.183 -1.181 0.182 -1.562 -0.292 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 120 Average Difference: -0.037 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 154 Average Difference: -0.003 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 132 Average Difference: 0.111 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 141 Average Difference: -0.081 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 127 Average Difference: 0.055 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 126 Average Difference: -0.020 +/- 0.549 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.658 -0.429 RESID 2 (A): C 173.315 173.315 174.546 -1.231 RESID 2 (A): CA 51.580 51.580 51.774 -0.194 RESID 2 (A): CB 20.223 20.223 22.403 -2.180 RESID 3 (E): N 121.874 121.874 119.604 2.270 RESID 3 (E): HA 5.274 5.274 5.443 -0.169 RESID 3 (E): C 174.545 174.545 175.190 -0.645 RESID 3 (E): CA 55.850 55.850 55.437 0.413 RESID 3 (E): CB 31.720 31.720 32.232 -0.512 RESID 3 (E): H 8.696 8.696 8.447 0.249 RESID 4 (I): N 120.672 120.672 125.315 -4.643 RESID 4 (I): HA 5.109 5.109 4.771 0.338 RESID 4 (I): C 175.463 175.463 174.909 0.554 RESID 4 (I): CA 59.833 59.833 60.086 -0.253 RESID 4 (I): CB 43.670 43.670 40.426 3.244 RESID 4 (I): H 8.860 8.860 9.278 -0.418 RESID 5 (G): N 119.310 119.310 114.574 4.736 RESID 5 (G): C 171.260 171.260 172.903 -1.643 RESID 5 (G): CA 43.820 43.820 43.450 0.370 RESID 5 (G): H 8.469 8.469 8.181 0.288 RESID 6 (I): N 126.915 126.915 125.979 0.936 RESID 6 (I): HA 5.190 5.190 5.077 0.113 RESID 6 (I): C 173.901 173.901 174.444 -0.543 RESID 6 (I): CA 60.000 60.000 60.632 -0.632 RESID 6 (I): CB 38.000 38.000 39.751 -1.751 RESID 6 (I): H 9.056 9.056 9.167 -0.111 RESID 7 (F): N 127.354 127.354 127.587 -0.233 RESID 7 (F): HA 4.512 4.512 5.273 -0.761 RESID 7 (F): C 174.230 174.230 174.550 -0.320 RESID 7 (F): CA 58.410 58.410 56.452 1.958 RESID 7 (F): CB 41.728 41.728 41.017 0.711 RESID 7 (F): H 8.960 8.960 9.635 -0.675 RESID 8 (V): N 127.270 127.270 124.964 2.306 RESID 8 (V): HA 5.060 5.060 5.277 -0.217 RESID 8 (V): C 175.450 175.450 174.407 1.043 RESID 8 (V): CA 61.200 61.200 59.526 1.674 RESID 8 (V): CB 34.437 34.437 34.501 -0.064 RESID 8 (V): H 8.581 8.581 8.050 0.531 RESID 9 (G): N 115.000 115.000 116.136 -1.136 RESID 9 (G): C 173.150 173.150 172.403 0.747 RESID 9 (G): CA 45.000 45.000 44.334 0.666 RESID 9 (G): H 9.393 9.393 9.118 0.275 RESID 12 (Y): HA 4.695 4.695 4.822 -0.127 RESID 12 (Y): C 176.560 176.560 175.502 1.058 RESID 12 (Y): CA 57.750 57.750 57.097 0.652 RESID 12 (Y): CB 38.000 38.000 40.743 -2.743 RESID 13 (G): N 109.870 109.870 112.725 -2.855 RESID 13 (G): C 175.930 175.930 173.399 2.531 RESID 13 (G): CA 46.000 46.000 45.005 0.995 RESID 13 (G): H 8.500 8.500 7.360 1.140 RESID 17 (L): HA 4.230 4.230 3.869 0.361 RESID 17 (L): C 179.210 179.210 178.275 0.935 RESID 17 (L): CA 58.400 58.400 57.648 0.752 RESID 17 (L): CB 41.300 41.300 41.790 -0.490 RESID 18 (V): N 117.231 117.231 117.478 -0.247 RESID 18 (V): HA 3.323 3.323 3.535 -0.212 RESID 18 (V): C 178.460 178.460 177.712 0.748 RESID 18 (V): CA 66.866 66.866 66.052 0.814 RESID 18 (V): CB 31.460 31.460 31.142 0.318 RESID 18 (V): H 7.645 7.645 7.880 -0.235 RESID 19 (A): N 121.820 121.820 121.557 0.263 RESID 19 (A): HA 3.816 3.816 3.952 -0.136 RESID 19 (A): C 178.180 178.180 178.946 -0.766 RESID 19 (A): CA 55.576 55.576 55.633 -0.056 RESID 19 (A): CB 20.000 20.000 17.950 2.050 RESID 19 (A): H 8.010 8.010 7.993 0.017 RESID 20 (E): N 118.960 118.960 118.807 0.153 RESID 20 (E): HA 4.016 4.016 4.033 -0.017 RESID 20 (E): C 180.950 180.950 178.918 2.032 RESID 20 (E): CA 59.666 59.666 58.786 0.880 RESID 20 (E): CB 29.300 29.300 29.283 0.017 RESID 20 (E): H 8.700 8.700 7.901 0.799 RESID 21 (E): N 121.371 121.371 120.442 0.929 RESID 21 (E): HA 4.044 4.044 4.037 0.007 RESID 21 (E): C 179.419 179.419 178.874 0.545 RESID 21 (E): CA 59.310 59.310 59.327 -0.017 RESID 21 (E): CB 29.561 29.561 29.401 0.160 RESID 21 (E): H 8.632 8.632 8.246 0.386 RESID 22 (A): N 121.329 121.329 122.427 -1.098 RESID 22 (A): HA 4.058 4.058 4.060 -0.002 RESID 22 (A): C 178.823 178.823 179.407 -0.584 RESID 22 (A): CA 54.677 54.677 55.680 -1.003 RESID 22 (A): CB 17.643 17.643 18.131 -0.488 RESID 22 (A): H 8.182 8.182 8.432 -0.250 RESID 23 (E): N 119.035 119.035 119.508 -0.473 RESID 23 (E): HA 3.404 3.404 4.015 -0.611 RESID 23 (E): C 178.375 178.375 178.598 -0.223 RESID 23 (E): CA 60.308 60.308 59.792 0.516 RESID 23 (E): CB 28.930 28.930 29.504 -0.574 RESID 23 (E): H 8.387 8.387 8.305 0.082 RESID 24 (A): N 122.207 122.207 121.987 0.220 RESID 24 (A): HA 4.030 4.030 4.112 -0.082 RESID 24 (A): C 181.132 181.132 179.950 1.182 RESID 24 (A): CA 55.487 55.487 55.061 0.426 RESID 24 (A): CB 18.000 18.000 18.600 -0.600 RESID 24 (A): H 7.535 7.535 7.852 -0.317 RESID 25 (I): N 121.059 121.059 120.071 0.988 RESID 25 (I): HA 3.664 3.664 3.743 -0.079 RESID 25 (I): C 178.419 178.419 177.939 0.480 RESID 25 (I): CA 65.108 65.108 65.871 -0.763 RESID 25 (I): CB 38.963 38.963 38.130 0.833 RESID 25 (I): H 7.800 7.800 8.506 -0.706 RESID 26 (L): N 119.307 119.307 120.893 -1.586 RESID 26 (L): HA 4.176 4.176 4.156 0.020 RESID 26 (L): C 179.863 179.863 179.708 0.155 RESID 26 (L): CA 57.946 57.946 58.508 -0.562 RESID 26 (L): CB 41.140 41.140 41.285 -0.145 RESID 26 (L): H 8.509 8.509 8.623 -0.114 RESID 27 (T): N 117.830 117.830 115.920 1.910 RESID 27 (T): HA 4.524 4.524 4.241 0.283 RESID 27 (T): C 179.027 179.027 176.373 2.654 RESID 27 (T): CA 66.000 66.000 66.543 -0.543 RESID 27 (T): CB 68.600 68.600 68.879 -0.279 RESID 27 (T): H 8.796 8.796 8.409 0.387 RESID 28 (A): N 126.313 126.313 122.374 3.939 RESID 28 (A): HA 4.205 4.205 4.137 0.068 RESID 28 (A): C 179.360 179.360 179.650 -0.290 RESID 28 (A): CA 55.000 55.000 54.467 0.533 RESID 28 (A): CB 17.650 17.650 18.350 -0.700 RESID 28 (A): H 7.832 7.832 7.961 -0.129 RESID 29 (Q): N 115.527 115.527 115.987 -0.460 RESID 29 (Q): HA 4.127 4.127 4.202 -0.075 RESID 29 (Q): C 176.547 176.547 177.055 -0.508 RESID 29 (Q): CA 56.563 56.563 56.531 0.033 RESID 29 (Q): CB 29.410 29.410 29.639 -0.229 RESID 29 (Q): H 7.353 7.353 8.359 -1.006 RESID 30 (G): N 105.961 105.961 107.487 -1.526 RESID 30 (G): C 174.785 174.785 172.929 1.856 RESID 30 (G): CA 44.500 44.500 44.613 -0.113 RESID 30 (G): H 7.923 7.923 7.779 0.144 RESID 31 (H): N 119.471 119.471 117.422 2.049 RESID 31 (H): HA 4.835 4.835 5.082 -0.247 RESID 31 (H): C 174.665 174.665 173.901 0.764 RESID 31 (H): CA 55.842 55.842 54.153 1.689 RESID 31 (H): CB 32.000 32.000 32.581 -0.581 RESID 31 (H): H 7.558 7.558 8.182 -0.624 RESID 32 (K): N 121.854 121.854 122.750 -0.896 RESID 32 (K): HA 4.723 4.723 4.399 0.324 RESID 32 (K): C 174.466 174.466 174.703 -0.237 RESID 32 (K): CA 54.865 54.865 55.274 -0.409 RESID 32 (K): CB 32.960 32.960 32.028 0.932 RESID 32 (K): H 8.665 8.665 8.754 -0.089 RESID 33 (A): N 130.188 130.188 128.938 1.250 RESID 33 (A): HA 5.818 5.818 5.697 0.121 RESID 33 (A): C 175.567 175.567 176.458 -0.891 RESID 33 (A): CA 49.976 49.976 50.756 -0.780 RESID 33 (A): CB 22.297 22.297 22.218 0.079 RESID 33 (A): H 8.837 8.837 8.040 0.797 RESID 34 (T): N 117.164 117.164 117.221 -0.057 RESID 34 (T): HA 4.359 4.359 4.523 -0.164 RESID 34 (T): C 171.315 171.315 172.603 -1.288 RESID 34 (T): CA 61.840 61.840 61.007 0.833 RESID 34 (T): CB 71.800 71.800 72.013 -0.213 RESID 34 (T): H 7.826 7.826 8.621 -0.795 RESID 35 (V): N 126.650 126.650 122.966 3.684 RESID 35 (V): HA 4.183 4.183 4.369 -0.186 RESID 35 (V): C 174.675 174.675 175.142 -0.467 RESID 35 (V): CA 61.928 61.928 61.867 0.061 RESID 35 (V): CB 32.650 32.650 32.569 0.081 RESID 35 (V): H 8.496 8.496 8.351 0.145 RESID 36 (F): N 127.630 127.630 127.196 0.434 RESID 36 (F): HA 4.551 4.551 4.700 -0.149 RESID 36 (F): C 174.347 174.347 174.499 -0.152 RESID 36 (F): CA 57.482 57.482 56.409 1.073 RESID 36 (F): CB 40.165 40.165 40.473 -0.308 RESID 36 (F): H 9.164 9.164 9.177 -0.013 RESID 37 (E): N 123.516 123.516 123.993 -0.477 RESID 37 (E): HA 4.470 4.470 4.384 0.086 RESID 37 (E): C 175.954 175.954 176.295 -0.341 RESID 37 (E): CA 55.719 55.719 56.176 -0.457 RESID 37 (E): CB 31.460 31.460 30.701 0.759 RESID 37 (E): H 8.455 8.455 8.710 -0.255 RESID 38 (D): N 120.395 120.395 122.645 -2.250 RESID 38 (D): HA 4.833 4.833 4.378 0.455 RESID 38 (D): C 173.920 173.920 174.391 -0.471 RESID 38 (D): CA 54.477 54.477 54.152 0.325 RESID 38 (D): CB 40.604 40.604 40.432 0.172 RESID 38 (D): H 9.602 9.602 8.745 0.857 RESID 39 (P): HA 4.680 4.680 4.482 0.198 RESID 39 (P): C 176.274 176.274 176.267 0.007 RESID 39 (P): CA 62.984 62.984 63.348 -0.364 RESID 39 (P): CB 34.400 34.400 33.003 1.397 RESID 40 (E): N 119.026 119.026 121.184 -2.158 RESID 40 (E): HA 4.728 4.728 4.494 0.234 RESID 40 (E): C 177.827 177.827 177.741 0.086 RESID 40 (E): CA 53.970 53.970 55.318 -1.348 RESID 40 (E): CB 33.400 33.400 31.075 2.325 RESID 40 (E): H 9.178 9.178 8.321 0.857 RESID 41 (L): N 123.708 123.708 124.483 -0.775 RESID 41 (L): HA 3.894 3.894 4.198 -0.304 RESID 41 (L): C 178.730 178.730 178.250 0.480 RESID 41 (L): CA 58.407 58.407 57.749 0.658 RESID 41 (L): CB 41.653 41.653 41.803 -0.150 RESID 41 (L): H 9.160 9.160 8.805 0.355 RESID 42 (S): N 110.500 110.500 114.497 -3.997 RESID 42 (S): HA 4.010 4.010 4.287 -0.277 RESID 42 (S): C 176.300 176.300 175.066 1.234 RESID 42 (S): CA 61.600 61.600 60.819 0.781 RESID 42 (S): CB 62.140 62.140 62.804 -0.664 RESID 42 (S): H 8.415 8.415 8.588 -0.173 RESID 43 (D): N 119.770 119.770 120.801 -1.031 RESID 43 (D): HA 4.457 4.457 4.648 -0.191 RESID 43 (D): C 176.150 176.150 176.308 -0.158 RESID 43 (D): CA 56.750 56.750 55.462 1.288 RESID 43 (D): CB 42.700 42.700 40.952 1.748 RESID 43 (D): H 7.690 7.690 7.996 -0.306 RESID 44 (W): N 118.500 118.500 121.145 -2.645 RESID 44 (W): HA 4.210 4.210 4.466 -0.256 RESID 44 (W): C 177.150 177.150 177.688 -0.538 RESID 44 (W): CA 59.387 59.387 58.423 0.964 RESID 44 (W): CB 30.310 30.310 30.038 0.272 RESID 44 (W): H 7.464 7.464 7.299 0.165 RESID 45 (L): N 114.100 114.100 120.701 -6.601 RESID 45 (L): HA 4.175 4.175 4.068 0.107 RESID 45 (L): C 176.300 176.300 175.822 0.478 RESID 45 (L): CA 59.560 59.560 60.185 -0.625 RESID 45 (L): CB 39.220 39.220 39.305 -0.085 RESID 45 (L): H 7.550 7.550 8.432 -0.882 RESID 46 (P): HA 4.380 4.380 4.139 0.241 RESID 46 (P): C 176.799 176.799 176.964 -0.165 RESID 46 (P): CA 65.287 65.287 65.073 0.214 RESID 46 (P): CB 31.600 31.600 31.275 0.325 RESID 47 (Y): N 113.790 113.790 113.948 -0.158 RESID 47 (Y): HA 4.120 4.120 4.606 -0.486 RESID 47 (Y): C 175.730 175.730 177.731 -2.001 RESID 47 (Y): CA 59.200 59.200 57.193 2.007 RESID 47 (Y): CB 38.016 38.016 37.648 0.368 RESID 47 (Y): H 8.291 8.291 8.062 0.229 RESID 48 (Q): N 116.524 116.524 120.065 -3.541 RESID 48 (Q): HA 3.885 3.885 3.948 -0.063 RESID 48 (Q): C 174.381 174.381 176.022 -1.641 RESID 48 (Q): CA 59.826 59.826 59.597 0.229 RESID 48 (Q): CB 31.000 31.000 28.730 2.270 RESID 48 (Q): H 7.300 7.300 7.478 -0.178 RESID 49 (D): N 114.657 114.657 112.128 2.529 RESID 49 (D): HA 4.687 4.687 4.622 0.065 RESID 49 (D): C 176.307 176.307 175.818 0.489 RESID 49 (D): CA 51.735 51.735 54.011 -2.276 RESID 49 (D): CB 40.200 40.200 40.934 -0.734 RESID 49 (D): H 7.854 7.854 8.402 -0.548 RESID 50 (K): N 123.514 123.514 119.459 4.055 RESID 50 (K): HA 4.590 4.590 4.542 0.048 RESID 50 (K): C 172.964 172.964 175.214 -2.250 RESID 50 (K): CA 54.693 54.693 54.606 0.087 RESID 50 (K): CB 33.500 33.500 34.847 -1.347 RESID 50 (K): H 7.833 7.833 7.482 0.351 RESID 51 (Y): N 118.375 118.375 115.869 2.506 RESID 51 (Y): HA 6.055 6.055 5.772 0.283 RESID 51 (Y): C 175.875 175.875 176.427 -0.552 RESID 51 (Y): CA 56.421 56.421 55.743 0.678 RESID 51 (Y): CB 42.477 42.477 40.475 2.002 RESID 51 (Y): H 7.745 7.745 8.125 -0.380 RESID 52 (V): N 112.527 112.527 114.456 -1.929 RESID 52 (V): HA 5.500 5.500 4.991 0.509 RESID 52 (V): C 173.910 173.910 174.239 -0.329 RESID 52 (V): CA 58.696 58.696 60.878 -2.182 RESID 52 (V): CB 36.492 36.492 35.327 1.165 RESID 52 (V): H 8.673 8.673 8.433 0.240 RESID 53 (L): N 124.294 124.294 123.506 0.788 RESID 53 (L): HA 4.900 4.900 5.132 -0.232 RESID 53 (L): C 175.070 175.070 174.406 0.664 RESID 53 (L): CA 52.566 52.566 53.944 -1.378 RESID 53 (L): CB 45.230 45.230 46.488 -1.258 RESID 53 (L): H 9.137 9.137 9.298 -0.161 RESID 54 (V): N 127.850 127.850 128.083 -0.233 RESID 54 (V): HA 4.510 4.510 4.688 -0.178 RESID 54 (V): C 174.030 174.030 174.611 -0.581 RESID 54 (V): CA 61.825 61.825 61.580 0.245 RESID 54 (V): CB 32.691 32.691 33.044 -0.353 RESID 54 (V): H 8.619 8.619 9.016 -0.397 RESID 55 (V): N 127.181 127.181 128.675 -1.494 RESID 55 (V): HA 5.085 5.085 4.732 0.353 RESID 55 (V): C 174.942 174.942 174.268 0.674 RESID 55 (V): CA 60.069 60.069 60.714 -0.645 RESID 55 (V): CB 33.222 33.222 33.866 -0.644 RESID 55 (V): H 8.578 8.578 8.938 -0.360 RESID 56 (T): N 117.420 117.420 123.043 -5.623 RESID 56 (T): HA 5.590 5.590 5.159 0.431 RESID 56 (T): C 172.640 172.640 172.793 -0.153 RESID 56 (T): CA 59.359 59.359 60.859 -1.500 RESID 56 (T): CB 70.715 70.715 70.187 0.528 RESID 56 (T): H 8.710 8.710 9.089 -0.379 RESID 57 (S): HA 5.250 5.250 5.199 0.051 RESID 57 (S): CA 57.730 57.730 56.712 1.018 RESID 57 (S): CB 64.500 64.500 65.141 -0.641 RESID 57 (S): H 8.075 8.075 8.917 -0.842 RESID 58 (T): H 7.900 7.900 8.896 -0.996 RESID 59 (T): HA 4.900 4.900 3.856 1.044 RESID 59 (T): CA 61.200 61.200 65.961 -4.761 RESID 59 (T): CB 73.400 73.400 69.101 4.299 RESID 59 (T): H 9.230 9.230 8.280 0.950 RESID 60 (G): CA 46.500 46.500 45.295 1.205 RESID 61 (Q): HA 4.406 4.406 4.367 0.039 RESID 61 (Q): C 175.950 175.950 176.224 -0.274 RESID 61 (Q): CA 55.350 55.350 55.096 0.254 RESID 61 (Q): CB 29.160 29.160 27.576 1.584 RESID 62 (G): N 108.420 108.420 109.309 -0.889 RESID 62 (G): C 173.134 173.134 174.495 -1.361 RESID 62 (G): CA 45.784 45.784 45.920 -0.136 RESID 62 (G): H 8.073 8.073 8.041 0.032 RESID 63 (D): N 118.400 118.400 120.928 -2.528 RESID 63 (D): HA 4.780 4.780 4.541 0.239 RESID 63 (D): CA 53.296 53.296 54.141 -0.845 RESID 63 (D): CB 42.740 42.740 41.969 0.771 RESID 63 (D): H 7.248 7.248 7.764 -0.516 RESID 64 (L): HA 4.400 4.400 3.967 0.433 RESID 64 (L): CA 53.150 53.150 54.446 -1.296 RESID 64 (L): CB 41.687 41.687 41.319 0.368 RESID 64 (L): H 8.445 8.445 7.686 0.759 RESID 65 (P): HA 4.293 4.293 4.320 -0.027 RESID 65 (P): CA 62.344 62.344 62.796 -0.452 RESID 65 (P): CB 32.480 32.480 32.419 0.061 RESID 66 (D): N 121.200 121.200 123.588 -2.388 RESID 66 (D): HA 4.260 4.260 4.346 -0.086 RESID 66 (D): CA 57.630 57.630 56.359 1.271 RESID 66 (D): CB 40.800 40.800 40.848 -0.048 RESID 66 (D): H 8.605 8.605 8.925 -0.320 RESID 67 (S): HA 4.292 4.292 4.452 -0.160 RESID 67 (S): C 175.650 175.650 174.820 0.830 RESID 67 (S): CA 60.500 60.500 60.085 0.415 RESID 67 (S): CB 63.530 63.530 63.929 -0.399 RESID 68 (I): N 120.550 120.550 121.496 -0.946 RESID 68 (I): HA 5.110 5.110 4.473 0.637 RESID 68 (I): C 174.713 174.713 176.374 -1.661 RESID 68 (I): CA 60.400 60.400 61.028 -0.628 RESID 68 (I): CB 43.240 43.240 39.481 3.759 RESID 68 (I): H 7.870 7.870 7.868 0.002 RESID 69 (V): N 125.740 125.740 123.502 2.238 RESID 69 (V): HA 3.745 3.745 3.706 0.039 RESID 69 (V): C 174.500 174.500 174.915 -0.415 RESID 69 (V): CA 68.550 68.550 69.696 -1.146 RESID 69 (V): CB 30.130 30.130 29.514 0.616 RESID 69 (V): H 7.428 7.428 8.696 -1.268 RESID 70 (P): HA 4.292 4.292 4.323 -0.031 RESID 70 (P): C 180.820 180.820 178.794 2.026 RESID 70 (P): CA 66.470 66.470 66.070 0.400 RESID 70 (P): CB 30.657 30.657 31.222 -0.565 RESID 71 (L): N 119.467 119.467 120.647 -1.180 RESID 71 (L): HA 3.845 3.845 4.000 -0.155 RESID 71 (L): C 176.489 176.489 178.410 -1.921 RESID 71 (L): CA 58.207 58.207 58.085 0.122 RESID 71 (L): CB 41.486 41.486 41.663 -0.177 RESID 71 (L): H 7.918 7.918 7.682 0.236 RESID 72 (F): N 119.361 119.361 119.267 0.094 RESID 72 (F): HA 3.145 3.145 3.259 -0.114 RESID 72 (F): C 175.968 175.968 177.131 -1.163 RESID 72 (F): CA 61.821 61.821 61.638 0.183 RESID 72 (F): CB 39.547 39.547 38.590 0.957 RESID 72 (F): H 7.903 7.903 8.687 -0.784 RESID 73 (Q): N 116.100 116.100 116.847 -0.747 RESID 73 (Q): HA 3.527 3.527 3.714 -0.187 RESID 73 (Q): C 177.871 177.871 178.590 -0.719 RESID 73 (Q): CA 58.140 58.140 58.813 -0.673 RESID 73 (Q): CB 28.147 28.147 28.523 -0.376 RESID 73 (Q): H 9.042 9.042 8.576 0.466 RESID 74 (G): N 107.110 107.110 108.579 -1.469 RESID 74 (G): C 175.894 175.894 176.062 -0.168 RESID 74 (G): CA 47.280 47.280 46.828 0.452 RESID 74 (G): H 8.045 8.045 8.037 0.008 RESID 75 (I): N 123.629 123.629 122.783 0.846 RESID 75 (I): HA 3.050 3.050 3.337 -0.287 RESID 75 (I): C 178.622 178.622 177.081 1.541 RESID 75 (I): CA 65.257 65.257 64.824 0.433 RESID 75 (I): CB 37.968 37.968 37.425 0.543 RESID 75 (I): H 8.174 8.174 8.113 0.061 RESID 76 (K): N 119.363 119.363 118.241 1.122 RESID 76 (K): HA 3.305 3.305 3.771 -0.466 RESID 76 (K): C 177.909 177.909 178.215 -0.306 RESID 76 (K): CA 59.705 59.705 59.199 0.506 RESID 76 (K): CB 32.350 32.350 31.931 0.419 RESID 76 (K): H 7.600 7.600 7.404 0.196 RESID 77 (D): N 115.190 115.190 117.500 -2.310 RESID 77 (D): HA 4.482 4.482 4.607 -0.125 RESID 77 (D): C 178.825 178.825 177.854 0.971 RESID 77 (D): CA 56.280 56.280 55.803 0.477 RESID 77 (D): CB 41.190 41.190 41.855 -0.665 RESID 77 (D): H 8.482 8.482 8.169 0.313 RESID 78 (S): N 112.576 112.576 115.724 -3.148 RESID 78 (S): HA 4.728 4.728 4.437 0.291 RESID 78 (S): C 174.556 174.556 174.724 -0.168 RESID 78 (S): CA 60.045 60.045 60.096 -0.051 RESID 78 (S): CB 64.643 64.643 64.180 0.463 RESID 78 (S): H 8.273 8.273 7.988 0.285 RESID 79 (L): N 120.833 120.833 120.683 0.150 RESID 79 (L): HA 4.815 4.815 4.462 0.353 RESID 79 (L): C 176.251 176.251 179.105 -2.854 RESID 79 (L): CA 53.960 53.960 56.406 -2.446 RESID 79 (L): CB 39.196 39.196 42.184 -2.988 RESID 79 (L): H 7.025 7.025 7.573 -0.548 RESID 80 (G): N 108.861 108.861 107.648 1.213 RESID 80 (G): C 173.623 173.623 173.490 0.133 RESID 80 (G): CA 46.229 46.229 46.757 -0.528 RESID 80 (G): H 7.499 7.499 8.282 -0.783 RESID 81 (F): N 121.441 121.441 120.264 1.177 RESID 81 (F): HA 5.060 5.060 4.699 0.361 RESID 81 (F): C 174.411 174.411 172.536 1.875 RESID 81 (F): CA 57.211 57.211 57.019 0.192 RESID 81 (F): CB 40.620 40.620 41.894 -1.274 RESID 81 (F): H 8.018 8.018 7.613 0.405 RESID 82 (Q): N 126.480 126.480 122.546 3.934 RESID 82 (Q): HA 4.890 4.890 4.744 0.146 RESID 82 (Q): C 172.700 172.700 173.914 -1.214 RESID 82 (Q): CA 54.177 54.177 52.286 1.891 RESID 82 (Q): CB 32.600 32.600 30.492 2.108 RESID 82 (Q): H 9.588 9.588 7.493 2.095 RESID 83 (P): HA 4.373 4.373 4.285 0.088 RESID 83 (P): C 178.163 178.163 176.731 1.432 RESID 83 (P): CA 63.691 63.691 64.748 -1.057 RESID 83 (P): CB 31.865 31.865 32.334 -0.469 RESID 84 (N): N 116.900 116.900 115.459 1.441 RESID 84 (N): HA 4.769 4.769 4.838 -0.069 RESID 84 (N): C 173.332 173.332 173.677 -0.345 RESID 84 (N): CA 52.560 52.560 53.074 -0.514 RESID 84 (N): CB 39.260 39.260 40.187 -0.927 RESID 84 (N): H 8.578 8.578 8.086 0.492 RESID 85 (L): N 124.380 124.380 122.563 1.817 RESID 85 (L): HA 4.046 4.046 4.488 -0.442 RESID 85 (L): C 175.880 175.880 175.508 0.372 RESID 85 (L): CA 55.842 55.842 54.754 1.088 RESID 85 (L): CB 42.300 42.300 43.289 -0.989 RESID 85 (L): H 7.240 7.240 7.681 -0.441 RESID 86 (R): N 128.715 128.715 123.958 4.757 RESID 86 (R): HA 5.794 5.794 5.118 0.676 RESID 86 (R): C 175.554 175.554 174.671 0.883 RESID 86 (R): CA 54.442 54.442 54.342 0.100 RESID 86 (R): CB 32.873 32.873 34.237 -1.364 RESID 86 (R): H 7.732 7.732 8.274 -0.542 RESID 87 (Y): N 117.420 117.420 119.367 -1.947 RESID 87 (Y): HA 6.765 6.765 5.600 1.165 RESID 87 (Y): C 172.931 172.931 173.187 -0.256 RESID 87 (Y): CA 55.261 55.261 56.520 -1.259 RESID 87 (Y): CB 44.938 44.938 41.579 3.359 RESID 87 (Y): H 8.783 8.783 8.168 0.615 RESID 88 (G): N 107.765 107.765 106.011 1.754 RESID 88 (G): C 172.621 172.621 171.271 1.350 RESID 88 (G): CA 43.861 43.861 42.754 1.107 RESID 88 (G): H 8.905 8.905 8.644 0.261 RESID 89 (V): N 118.180 118.180 118.739 -0.559 RESID 89 (V): HA 5.001 5.001 4.674 0.327 RESID 89 (V): C 172.939 172.939 173.736 -0.797 RESID 89 (V): CA 60.999 60.999 60.852 0.147 RESID 89 (V): CB 36.398 36.398 35.567 0.831 RESID 89 (V): H 7.499 7.499 8.168 -0.669 RESID 90 (I): N 125.000 125.000 125.934 -0.934 RESID 90 (I): HA 4.127 4.127 4.104 0.023 RESID 90 (I): C 173.099 173.099 173.637 -0.538 RESID 90 (I): CA 60.488 60.488 59.759 0.729 RESID 90 (I): CB 40.398 40.398 40.173 0.225 RESID 90 (I): H 8.810 8.810 8.886 -0.076 RESID 91 (A): N 129.036 129.036 129.940 -0.904 RESID 91 (A): HA 5.326 5.326 5.356 -0.030 RESID 91 (A): C 174.000 174.000 175.667 -1.667 RESID 91 (A): CA 49.000 49.000 49.625 -0.625 RESID 91 (A): CB 22.100 22.100 20.996 1.104 RESID 91 (A): H 9.253 9.253 8.847 0.406 RESID 92 (L): HA 4.931 4.931 5.144 -0.213 RESID 92 (L): C 177.366 177.366 176.711 0.655 RESID 92 (L): CA 54.917 54.917 54.112 0.805 RESID 92 (L): CB 43.400 43.400 45.934 -2.534 RESID 93 (G): N 110.663 110.663 108.708 1.955 RESID 93 (G): C 172.029 172.029 171.951 0.078 RESID 93 (G): CA 45.730 45.730 45.742 -0.012 RESID 93 (G): H 8.687 8.687 8.985 -0.298 RESID 94 (D): N 119.304 119.304 120.613 -1.309 RESID 94 (D): HA 5.260 5.260 5.291 -0.031 RESID 94 (D): C 176.978 176.978 177.841 -0.863 RESID 94 (D): CA 53.607 53.607 51.900 1.707 RESID 94 (D): CB 43.000 43.000 40.743 2.257 RESID 94 (D): H 8.129 8.129 8.219 -0.090 RESID 95 (S): N 123.897 123.897 118.936 4.961 RESID 95 (S): HA 3.895 3.895 4.156 -0.261 RESID 95 (S): C 175.243 175.243 175.365 -0.122 RESID 95 (S): CA 60.183 60.183 60.426 -0.243 RESID 95 (S): CB 61.700 61.700 62.612 -0.912 RESID 95 (S): H 8.878 8.878 9.199 -0.321 RESID 96 (S): N 119.248 119.248 116.340 2.908 RESID 96 (S): HA 4.209 4.209 4.233 -0.024 RESID 96 (S): C 173.900 173.900 175.017 -1.117 RESID 96 (S): CA 60.197 60.197 59.772 0.425 RESID 96 (S): CB 63.000 63.000 63.263 -0.263 RESID 96 (S): H 9.124 9.124 8.194 0.930 RESID 97 (Y): N 120.889 120.889 121.900 -1.011 RESID 97 (Y): HA 4.888 4.888 4.515 0.373 RESID 97 (Y): C 175.972 175.972 177.500 -1.528 RESID 97 (Y): CA 55.750 55.750 58.353 -2.603 RESID 97 (Y): CB 39.820 39.820 39.217 0.603 RESID 97 (Y): H 7.664 7.664 7.829 -0.165 RESID 98 (V): N 116.952 116.952 122.389 -5.437 RESID 98 (V): HA 4.060 4.060 3.785 0.275 RESID 98 (V): C 175.969 175.969 175.970 -0.001 RESID 98 (V): CA 62.840 62.840 65.006 -2.166 RESID 98 (V): CB 32.600 32.600 31.571 1.029 RESID 98 (V): H 7.970 7.970 8.566 -0.596 RESID 99 (N): N 118.156 118.156 117.148 1.008 RESID 99 (N): HA 4.511 4.511 4.753 -0.242 RESID 99 (N): C 174.329 174.329 175.601 -1.272 RESID 99 (N): CA 53.031 53.031 52.343 0.688 RESID 99 (N): CB 37.238 37.238 38.267 -1.029 RESID 99 (N): H 8.296 8.296 7.988 0.308 RESID 100 (F): N 118.649 118.649 120.967 -2.318 RESID 100 (F): HA 4.415 4.415 3.950 0.465 RESID 100 (F): C 174.400 174.400 175.197 -0.797 RESID 100 (F): CA 58.190 58.190 61.280 -3.090 RESID 100 (F): CB 39.679 39.679 38.222 1.457 RESID 100 (F): H 7.855 7.855 8.030 -0.175 RESID 101 (C): HA 3.585 3.585 4.153 -0.568 RESID 101 (C): CA 62.740 62.740 56.049 6.691 RESID 101 (C): CB 26.000 26.000 27.345 -1.345 RESID 101 (C): H 9.240 9.240 7.711 1.529 RESID 102 (N): HA 4.220 4.220 4.336 -0.116 RESID 102 (N): CA 57.200 57.200 56.889 0.311 RESID 102 (N): CB 38.600 38.600 38.651 -0.051 RESID 102 (N): H 8.300 8.300 8.597 -0.297 RESID 103 (G): C 175.690 175.690 175.785 -0.095 RESID 103 (G): CA 47.350 47.350 47.189 0.161 RESID 104 (G): N 106.150 106.150 109.248 -3.098 RESID 104 (G): C 174.570 174.570 176.179 -1.609 RESID 104 (G): CA 47.350 47.350 46.264 1.085 RESID 104 (G): H 7.108 7.108 7.639 -0.531 RESID 105 (K): N 120.732 120.732 122.452 -1.720 RESID 105 (K): HA 3.937 3.937 3.993 -0.056 RESID 105 (K): C 179.706 179.706 178.967 0.739 RESID 105 (K): CA 60.308 60.308 59.887 0.421 RESID 105 (K): CB 31.797 31.797 32.175 -0.378 RESID 105 (K): H 7.708 7.708 7.441 0.267 RESID 106 (Q): N 119.087 119.087 118.382 0.705 RESID 106 (Q): HA 4.142 4.142 4.165 -0.023 RESID 106 (Q): C 179.418 179.418 178.580 0.838 RESID 106 (Q): CA 58.875 58.875 58.779 0.096 RESID 106 (Q): CB 28.759 28.759 28.378 0.381 RESID 106 (Q): H 8.738 8.738 8.657 0.081 RESID 107 (F): N 123.088 123.088 119.778 3.310 RESID 107 (F): HA 4.250 4.250 4.341 -0.091 RESID 107 (F): C 178.403 178.403 177.736 0.667 RESID 107 (F): CA 62.185 62.185 62.238 -0.053 RESID 107 (F): CB 39.451 39.451 39.047 0.404 RESID 107 (F): H 7.922 7.922 7.946 -0.024 RESID 108 (D): N 117.118 117.118 120.540 -3.422 RESID 108 (D): HA 4.374 4.374 4.643 -0.269 RESID 108 (D): C 176.973 176.973 178.209 -1.236 RESID 108 (D): CA 58.429 58.429 57.509 0.920 RESID 108 (D): CB 44.123 44.123 41.217 2.906 RESID 108 (D): H 8.305 8.305 8.502 -0.197 RESID 109 (A): N 118.590 118.590 122.769 -4.179 RESID 109 (A): HA 4.050 4.050 4.130 -0.080 RESID 109 (A): C 180.430 180.430 179.882 0.548 RESID 109 (A): CA 55.196 55.196 54.903 0.293 RESID 109 (A): CB 18.107 18.107 18.350 -0.243 RESID 109 (A): H 8.332 8.332 8.169 0.163 RESID 110 (L): N 120.402 120.402 120.365 0.037 RESID 110 (L): HA 4.085 4.085 4.057 0.028 RESID 110 (L): C 177.801 177.801 179.000 -1.199 RESID 110 (L): CA 57.640 57.640 57.551 0.089 RESID 110 (L): CB 41.756 41.756 41.057 0.699 RESID 110 (L): H 7.868 7.868 7.559 0.309 RESID 111 (L): N 116.945 116.945 117.259 -0.314 RESID 111 (L): HA 3.718 3.718 4.080 -0.362 RESID 111 (L): C 179.838 179.838 179.505 0.333 RESID 111 (L): CA 57.965 57.965 57.474 0.491 RESID 111 (L): CB 38.860 38.860 41.471 -2.611 RESID 111 (L): H 7.704 7.704 7.470 0.234 RESID 112 (Q): N 118.484 118.484 116.056 2.428 RESID 112 (Q): HA 4.141 4.141 4.118 0.023 RESID 112 (Q): C 181.218 181.218 178.041 3.177 RESID 112 (Q): CA 58.966 58.966 57.691 1.275 RESID 112 (Q): CB 29.260 29.260 28.349 0.911 RESID 112 (Q): H 8.441 8.441 7.632 0.809 RESID 113 (E): N 122.905 122.905 117.678 5.227 RESID 113 (E): HA 4.181 4.181 4.154 0.027 RESID 113 (E): C 178.001 178.001 177.266 0.735 RESID 113 (E): CA 58.985 58.985 57.956 1.029 RESID 113 (E): CB 29.270 29.270 29.557 -0.287 RESID 113 (E): H 8.305 8.305 7.915 0.390 RESID 114 (Q): N 117.332 117.332 118.805 -1.473 RESID 114 (Q): HA 4.595 4.595 4.379 0.216 RESID 114 (Q): C 174.538 174.538 176.994 -2.456 RESID 114 (Q): CA 56.417 56.417 57.447 -1.030 RESID 114 (Q): CB 25.830 25.830 30.916 -5.086 RESID 114 (Q): H 7.520 7.520 7.626 -0.106 RESID 115 (S): N 109.100 109.100 109.610 -0.510 RESID 115 (S): HA 4.200 4.200 4.473 -0.273 RESID 115 (S): C 172.302 172.302 173.862 -1.560 RESID 115 (S): CA 60.400 60.400 58.481 1.919 RESID 115 (S): CB 61.325 61.325 64.560 -3.235 RESID 115 (S): H 7.950 7.950 8.147 -0.197 RESID 116 (A): N 121.059 121.059 125.967 -4.908 RESID 116 (A): HA 4.794 4.794 4.258 0.536 RESID 116 (A): C 176.774 176.774 176.547 0.227 RESID 116 (A): CA 51.690 51.690 52.518 -0.828 RESID 116 (A): CB 21.365 21.365 20.220 1.145 RESID 116 (A): H 7.813 7.813 7.573 0.240 RESID 117 (Q): N 118.000 118.000 119.536 -1.536 RESID 117 (Q): HA 4.618 4.618 4.508 0.110 RESID 117 (Q): C 173.769 173.769 175.795 -2.026 RESID 117 (Q): CA 54.556 54.556 55.551 -0.995 RESID 117 (Q): CB 30.735 30.735 30.635 0.100 RESID 117 (Q): H 8.591 8.591 8.665 -0.074 RESID 118 (R): N 127.947 127.947 120.901 7.046 RESID 118 (R): HA 3.308 3.308 5.130 -1.822 RESID 118 (R): C 176.758 176.758 175.536 1.222 RESID 118 (R): CA 56.186 56.186 54.868 1.317 RESID 118 (R): CB 30.310 30.310 32.883 -2.573 RESID 118 (R): H 8.659 8.659 8.575 0.084 RESID 119 (V): N 131.939 131.939 123.674 8.265 RESID 119 (V): HA 4.113 4.113 4.357 -0.244 RESID 119 (V): C 176.775 176.775 176.060 0.715 RESID 119 (V): CA 62.174 62.174 61.005 1.169 RESID 119 (V): CB 32.394 32.394 33.748 -1.355 RESID 119 (V): H 9.520 9.520 8.856 0.664 RESID 120 (G): N 116.074 116.074 116.110 -0.036 RESID 120 (G): C 172.757 172.757 173.266 -0.509 RESID 120 (G): CA 43.898 43.898 45.469 -1.571 RESID 120 (G): H 8.755 8.755 8.560 0.195 RESID 121 (E): N 118.754 118.754 120.091 -1.337 RESID 121 (E): HA 4.666 4.666 4.621 0.045 RESID 121 (E): C 177.419 177.419 176.445 0.974 RESID 121 (E): CA 54.491 54.491 54.500 -0.009 RESID 121 (E): CB 31.498 31.498 31.766 -0.268 RESID 121 (E): H 8.594 8.594 8.519 0.075 RESID 122 (M): N 122.642 122.642 121.398 1.244 RESID 122 (M): HA 4.415 4.415 4.808 -0.393 RESID 122 (M): C 175.351 175.351 175.303 0.048 RESID 122 (M): CA 57.024 57.024 55.223 1.801 RESID 122 (M): CB 34.210 34.210 33.188 1.022 RESID 122 (M): H 8.892 8.892 8.633 0.259 RESID 123 (L): N 129.535 129.535 122.911 6.624 RESID 123 (L): HA 4.350 4.350 4.443 -0.093 RESID 123 (L): C 173.124 173.124 174.152 -1.028 RESID 123 (L): CA 53.739 53.739 53.352 0.387 RESID 123 (L): CB 41.078 41.078 42.829 -1.751 RESID 123 (L): H 7.868 7.868 7.607 0.261 RESID 124 (L): N 127.120 127.120 126.191 0.929 RESID 124 (L): HA 5.055 5.055 4.776 0.279 RESID 124 (L): C 176.379 176.379 176.179 0.200 RESID 124 (L): CA 53.550 53.550 53.145 0.404 RESID 124 (L): CB 41.378 41.378 42.710 -1.332 RESID 124 (L): H 8.346 8.346 8.222 0.124 RESID 125 (I): N 124.337 124.337 125.041 -0.704 RESID 125 (I): HA 4.180 4.180 4.251 -0.071 RESID 125 (I): C 174.303 174.303 174.726 -0.423 RESID 125 (I): CA 61.100 61.100 60.817 0.283 RESID 125 (I): CB 39.943 39.943 40.678 -0.735 RESID 125 (I): H 8.974 8.974 8.657 0.317 RESID 126 (D): N 127.113 127.113 128.492 -1.379 RESID 126 (D): HA 5.115 5.115 5.532 -0.417 RESID 126 (D): C 176.766 176.766 176.566 0.200 RESID 126 (D): CA 51.847 51.847 51.998 -0.151 RESID 126 (D): CB 41.100 41.100 41.709 -0.609 RESID 126 (D): H 9.397 9.397 8.887 0.510 RESID 127 (A): N 131.178 131.178 131.528 -0.350 RESID 127 (A): HA 4.316 4.316 4.533 -0.217 RESID 127 (A): C 178.530 178.530 178.913 -0.383 RESID 127 (A): CA 53.847 53.847 53.992 -0.145 RESID 127 (A): CB 18.792 18.792 19.005 -0.213 RESID 127 (A): H 9.696 9.696 9.106 0.590 RESID 128 (S): N 112.064 112.064 112.712 -0.648 RESID 128 (S): HA 4.224 4.224 4.215 0.009 RESID 128 (S): C 175.000 175.000 175.825 -0.825 RESID 128 (S): CA 61.246 61.246 60.173 1.073 RESID 128 (S): CB 63.310 63.310 63.248 0.062 RESID 128 (S): H 8.373 8.373 8.346 0.027 RESID 129 (E): N 119.468 119.468 118.302 1.166 RESID 129 (E): HA 4.400 4.400 4.385 0.015 RESID 129 (E): C 175.947 175.947 176.029 -0.082 RESID 129 (E): CA 56.415 56.415 56.740 -0.325 RESID 129 (E): CB 31.730 31.730 32.210 -0.480 RESID 129 (E): H 7.267 7.267 7.581 -0.314 RESID 130 (N): N 115.968 115.968 118.096 -2.128 RESID 130 (N): HA 5.166 5.166 5.107 0.059 RESID 130 (N): C 172.000 172.000 174.062 -2.062 RESID 130 (N): CA 50.223 50.223 50.945 -0.722 RESID 130 (N): CB 39.666 39.666 40.021 -0.355 RESID 130 (N): H 8.072 8.072 8.184 -0.112 RESID 131 (P): HA 4.550 4.550 4.482 0.068 RESID 131 (P): C 176.400 176.400 176.175 0.225 RESID 131 (P): CA 63.500 63.500 63.878 -0.378 RESID 131 (P): CB 32.300 32.300 31.760 0.540 RESID 132 (E): N 119.000 119.000 118.814 0.186 RESID 132 (E): HA 5.020 5.020 4.878 0.142 RESID 132 (E): C 174.200 174.200 175.121 -0.921 RESID 132 (E): CA 53.000 53.000 53.003 -0.003 RESID 132 (E): CB 29.700 29.700 29.449 0.251 RESID 132 (E): H 7.690 7.690 8.163 -0.473 RESID 133 (P): HA 4.000 4.000 4.233 -0.233 RESID 133 (P): C 177.391 177.391 178.141 -0.750 RESID 133 (P): CA 65.469 65.469 65.273 0.196 RESID 133 (P): CB 32.145 32.145 31.990 0.155 RESID 134 (E): N 122.846 122.846 118.030 4.816 RESID 134 (E): HA 5.220 5.220 4.217 1.003 RESID 134 (E): C 178.385 178.385 178.603 -0.218 RESID 134 (E): CA 57.592 57.592 59.326 -1.734 RESID 134 (E): CB 26.590 26.590 28.214 -1.624 RESID 134 (E): H 10.707 10.707 8.918 1.789 RESID 135 (T): N 113.016 113.016 111.432 1.584 RESID 135 (T): HA 4.182 4.182 4.241 -0.059 RESID 135 (T): C 176.460 176.460 175.506 0.954 RESID 135 (T): CA 64.752 64.752 64.748 0.004 RESID 135 (T): CB 69.248 69.248 68.730 0.518 RESID 135 (T): H 8.168 8.168 8.028 0.140 RESID 136 (E): N 118.978 118.978 121.513 -2.535 RESID 136 (E): HA 4.564 4.564 4.496 0.068 RESID 136 (E): C 178.370 178.370 178.570 -0.200 RESID 136 (E): CA 56.913 56.913 58.049 -1.136 RESID 136 (E): CB 32.100 32.100 30.817 1.283 RESID 136 (E): H 7.680 7.680 7.611 0.069 RESID 137 (S): N 116.501 116.501 115.735 0.766 RESID 137 (S): HA 4.033 4.033 4.208 -0.175 RESID 137 (S): C 175.670 175.670 176.597 -0.927 RESID 137 (S): CA 62.330 62.330 61.858 0.473 RESID 137 (S): CB 61.380 61.380 63.140 -1.760 RESID 137 (S): H 8.824 8.824 8.483 0.341 RESID 138 (N): N 123.517 123.517 121.657 1.860 RESID 138 (N): HA 4.591 4.591 4.639 -0.048 RESID 138 (N): C 175.700 175.700 175.040 0.660 RESID 138 (N): CA 57.486 57.486 57.193 0.293 RESID 138 (N): CB 34.253 34.253 36.720 -2.467 RESID 138 (N): H 8.564 8.564 8.351 0.213 RESID 139 (P): HA 4.455 4.455 4.133 0.322 RESID 139 (P): C 180.033 180.033 178.557 1.476 RESID 139 (P): CA 65.610 65.610 64.990 0.620 RESID 139 (P): CB 30.536 30.536 31.079 -0.543 RESID 140 (W): N 119.700 119.700 121.585 -1.885 RESID 140 (W): HA 4.333 4.333 4.339 -0.006 RESID 140 (W): C 179.195 179.195 178.083 1.112 RESID 140 (W): CA 62.180 62.180 61.556 0.624 RESID 140 (W): CB 30.751 30.751 29.560 1.191 RESID 140 (W): H 7.057 7.057 7.560 -0.503 RESID 141 (V): N 122.879 122.879 118.389 4.490 RESID 141 (V): HA 3.736 3.736 3.734 0.002 RESID 141 (V): C 177.416 177.416 178.736 -1.320 RESID 141 (V): CA 66.716 66.716 67.073 -0.357 RESID 141 (V): CB 31.432 31.432 31.213 0.219 RESID 141 (V): H 9.629 9.629 8.768 0.861 RESID 142 (E): N 119.965 119.965 120.748 -0.783 RESID 142 (E): HA 3.732 3.732 3.964 -0.232 RESID 142 (E): C 178.800 178.800 178.873 -0.073 RESID 142 (E): CA 59.332 59.332 60.010 -0.678 RESID 142 (E): CB 29.560 29.560 29.700 -0.140 RESID 142 (E): H 8.551 8.551 8.319 0.232 RESID 143 (H): N 115.364 115.364 118.523 -3.159 RESID 143 (H): HA 4.290 4.290 4.190 0.100 RESID 143 (H): C 177.840 177.840 177.292 0.548 RESID 143 (H): CA 59.363 59.363 57.783 1.580 RESID 143 (H): CB 29.362 29.362 29.935 -0.573 RESID 143 (H): H 7.380 7.380 7.957 -0.577 RESID 144 (W): N 126.680 126.680 122.033 4.647 RESID 144 (W): HA 3.334 3.334 3.951 -0.617 RESID 144 (W): C 178.200 178.200 178.283 -0.083 RESID 144 (W): CA 62.960 62.960 60.723 2.237 RESID 144 (W): CB 28.525 28.525 28.240 0.285 RESID 144 (W): H 9.215 9.215 8.632 0.583 RESID 145 (G): N 100.130 100.130 105.362 -5.232 RESID 145 (G): C 177.391 177.391 175.427 1.964 RESID 145 (G): CA 46.760 46.760 47.373 -0.613 RESID 145 (G): H 8.834 8.834 8.528 0.306 RESID 146 (T): N 110.831 110.831 114.068 -3.237 RESID 146 (T): HA 4.319 4.319 4.070 0.249 RESID 146 (T): C 175.574 175.574 175.683 -0.109 RESID 146 (T): CA 63.260 63.260 64.044 -0.784 RESID 146 (T): CB 69.660 69.660 68.462 1.198 RESID 146 (T): H 7.594 7.594 7.494 0.100 RESID 147 (L): N 120.678 120.678 119.567 1.111 RESID 147 (L): HA 4.058 4.058 4.118 -0.060 RESID 147 (L): C 177.176 177.176 176.341 0.835 RESID 147 (L): CA 54.314 54.314 55.494 -1.180 RESID 147 (L): CB 41.228 41.228 41.389 -0.161 RESID 147 (L): H 7.458 7.458 7.538 -0.080 RESID 148 (L): N 117.062 117.062 118.302 -1.240 RESID 148 (L): HA 3.718 3.718 3.901 -0.183 RESID 148 (L): C 175.570 175.570 176.700 -1.130 RESID 148 (L): CA 53.951 53.951 53.915 0.036 RESID 148 (L): CB 39.600 39.600 41.084 -1.484 RESID 148 (L): H 6.482 6.482 6.846 -0.364 N HA C CA CB H RESID 3 (E): 2.270 -0.169 -0.645 0.413 -0.512 0.249 RESID 4 (I): -4.643 0.338 0.554 -0.253 3.244 -0.418 RESID 5 (G): 4.736 ----- -1.643 0.370 ----- 0.288 RESID 6 (I): 0.936 0.113 -0.543 -0.632 -1.751 -0.111 RESID 7 (F): -0.233 -0.761 -0.320 1.958 0.711 -0.675 RESID 8 (V): 2.306 -0.217 1.043 1.674 -0.064 0.531 RESID 9 (G): -1.136 ----- 0.747 0.666 ----- 0.275 RESID 12 (Y): ----- -0.127 1.058 0.652 -2.743 ----- RESID 13 (G): -2.855 ----- 2.531 0.995 ----- 1.140 RESID 17 (L): ----- 0.361 0.935 0.752 -0.490 ----- RESID 18 (V): -0.247 -0.212 0.748 0.814 0.318 -0.235 RESID 19 (A): 0.263 -0.136 -0.766 -0.056 2.050 0.017 RESID 20 (E): 0.153 -0.017 2.032 0.880 0.017 0.799 RESID 21 (E): 0.929 0.007 0.545 -0.017 0.160 0.386 RESID 22 (A): -1.098 -0.002 -0.584 -1.003 -0.488 -0.250 RESID 23 (E): -0.473 -0.611 -0.223 0.516 -0.574 0.082 RESID 24 (A): 0.220 -0.082 1.182 0.426 -0.600 -0.317 RESID 25 (I): 0.988 -0.079 0.480 -0.763 0.833 -0.706 RESID 26 (L): -1.586 0.020 0.155 -0.562 -0.145 -0.114 RESID 27 (T): 1.910 0.283 2.654 -0.543 -0.279 0.387 RESID 28 (A): 3.939 0.068 -0.290 0.533 -0.700 -0.129 RESID 29 (Q): -0.460 -0.075 -0.508 0.033 -0.229 -1.006 RESID 30 (G): -1.526 ----- 1.856 -0.113 ----- 0.144 RESID 31 (H): 2.049 -0.247 0.764 1.689 -0.581 -0.624 RESID 32 (K): -0.896 0.324 -0.237 -0.409 0.932 -0.089 RESID 33 (A): 1.250 0.121 -0.891 -0.780 0.079 0.797 RESID 34 (T): -0.057 -0.164 -1.288 0.833 -0.213 -0.795 RESID 35 (V): 3.684 -0.186 -0.467 0.061 0.081 0.145 RESID 36 (F): 0.434 -0.149 -0.152 1.073 -0.308 -0.013 RESID 37 (E): -0.477 0.086 -0.341 -0.457 0.759 -0.255 RESID 38 (D): -2.250 0.455 -0.471 0.325 0.172 0.857 RESID 39 (P): ----- 0.198 0.007 -0.364 1.397 ----- RESID 40 (E): -2.158 0.234 0.086 -1.348 2.325 0.857 RESID 41 (L): -0.775 -0.304 0.480 0.658 -0.150 0.355 RESID 42 (S): -3.997 -0.277 1.234 0.781 -0.664 -0.173 RESID 43 (D): -1.031 -0.191 -0.158 1.288 1.748 -0.306 RESID 44 (W): -2.645 -0.256 -0.538 0.964 0.272 0.165 RESID 45 (L): -6.601 0.107 0.478 -0.625 -0.085 -0.882 RESID 46 (P): ----- 0.241 -0.165 0.214 0.325 ----- RESID 47 (Y): -0.158 -0.486 -2.001 2.007 0.368 0.229 RESID 48 (Q): -3.541 -0.063 -1.641 0.229 2.270 -0.178 RESID 49 (D): 2.529 0.065 0.489 -2.276 -0.734 -0.548 RESID 50 (K): 4.055 0.048 -2.250 0.087 -1.347 0.351 RESID 51 (Y): 2.506 0.283 -0.552 0.678 2.002 -0.380 RESID 52 (V): -1.929 0.509 -0.329 -2.182 1.165 0.240 RESID 53 (L): 0.788 -0.232 0.664 -1.378 -1.258 -0.161 RESID 54 (V): -0.233 -0.178 -0.581 0.245 -0.353 -0.397 RESID 55 (V): -1.494 0.353 0.674 -0.645 -0.644 -0.360 RESID 56 (T): -5.623 0.431 -0.153 -1.500 0.528 -0.379 RESID 57 (S): ----- 0.051 ----- 1.018 -0.641 -0.842 RESID 58 (T): ----- ----- ----- ----- ----- -0.996 RESID 59 (T): ----- 1.044 ----- -4.761 4.299 0.950 RESID 60 (G): ----- ----- ----- 1.205 ----- ----- RESID 61 (Q): ----- 0.039 -0.274 0.254 1.584 ----- RESID 62 (G): -0.889 ----- -1.361 -0.136 ----- 0.032 RESID 63 (D): -2.528 0.239 ----- -0.845 0.771 -0.516 RESID 64 (L): ----- 0.433 ----- -1.296 0.368 0.759 RESID 65 (P): ----- -0.027 ----- -0.452 0.061 ----- RESID 66 (D): -2.388 -0.086 ----- 1.271 -0.048 -0.320 RESID 67 (S): ----- -0.160 0.830 0.415 -0.399 ----- RESID 68 (I): -0.946 0.637 -1.661 -0.628 3.759 0.002 RESID 69 (V): 2.238 0.039 -0.415 -1.146 0.616 -1.268 RESID 70 (P): ----- -0.031 2.026 0.400 -0.565 ----- RESID 71 (L): -1.180 -0.155 -1.921 0.122 -0.177 0.236 RESID 72 (F): 0.094 -0.114 -1.163 0.183 0.957 -0.784 RESID 73 (Q): -0.747 -0.187 -0.719 -0.673 -0.376 0.466 RESID 74 (G): -1.469 ----- -0.168 0.452 ----- 0.008 RESID 75 (I): 0.846 -0.287 1.541 0.433 0.543 0.061 RESID 76 (K): 1.122 -0.466 -0.306 0.506 0.419 0.196 RESID 77 (D): -2.310 -0.125 0.971 0.477 -0.665 0.313 RESID 78 (S): -3.148 0.291 -0.168 -0.051 0.463 0.285 RESID 79 (L): 0.150 0.353 -2.854 -2.446 -2.988 -0.548 RESID 80 (G): 1.213 ----- 0.133 -0.528 ----- -0.783 RESID 81 (F): 1.177 0.361 1.875 0.192 -1.274 0.405 RESID 82 (Q): 3.934 0.146 -1.214 1.891 2.108 2.095 RESID 83 (P): ----- 0.088 1.432 -1.057 -0.469 ----- RESID 84 (N): 1.441 -0.069 -0.345 -0.514 -0.927 0.492 RESID 85 (L): 1.817 -0.442 0.372 1.088 -0.989 -0.441 RESID 86 (R): 4.757 0.676 0.883 0.100 -1.364 -0.542 RESID 87 (Y): -1.947 1.165 -0.256 -1.259 3.359 0.615 RESID 88 (G): 1.754 ----- 1.350 1.107 ----- 0.261 RESID 89 (V): -0.559 0.327 -0.797 0.147 0.831 -0.669 RESID 90 (I): -0.934 0.023 -0.538 0.729 0.225 -0.076 RESID 91 (A): -0.904 -0.030 -1.667 -0.625 1.104 0.406 RESID 92 (L): ----- -0.213 0.655 0.805 -2.534 ----- RESID 93 (G): 1.955 ----- 0.078 -0.012 ----- -0.298 RESID 94 (D): -1.309 -0.031 -0.863 1.707 2.257 -0.090 RESID 95 (S): 4.961 -0.261 -0.122 -0.243 -0.912 -0.321 RESID 96 (S): 2.908 -0.024 -1.117 0.425 -0.263 0.930 RESID 97 (Y): -1.011 0.373 -1.528 -2.603 0.603 -0.165 RESID 98 (V): -5.437 0.275 -0.001 -2.166 1.029 -0.596 RESID 99 (N): 1.008 -0.242 -1.272 0.688 -1.029 0.308 RESID 100 (F): -2.318 0.465 -0.797 -3.090 1.457 -0.175 RESID 101 (C): ----- -0.568 ----- 6.691 -1.345 1.529 RESID 102 (N): ----- -0.116 ----- 0.311 -0.051 -0.297 RESID 103 (G): ----- ----- -0.095 0.161 ----- ----- RESID 104 (G): -3.098 ----- -1.609 1.085 ----- -0.531 RESID 105 (K): -1.720 -0.056 0.739 0.421 -0.378 0.267 RESID 106 (Q): 0.705 -0.023 0.838 0.096 0.381 0.081 RESID 107 (F): 3.310 -0.091 0.667 -0.053 0.404 -0.024 RESID 108 (D): -3.422 -0.269 -1.236 0.920 2.906 -0.197 RESID 109 (A): -4.179 -0.080 0.548 0.293 -0.243 0.163 RESID 110 (L): 0.037 0.028 -1.199 0.089 0.699 0.309 RESID 111 (L): -0.314 -0.362 0.333 0.491 -2.611 0.234 RESID 112 (Q): 2.428 0.023 3.177 1.275 0.911 0.809 RESID 113 (E): 5.227 0.027 0.735 1.029 -0.287 0.390 RESID 114 (Q): -1.473 0.216 -2.456 -1.030 -5.086 -0.106 RESID 115 (S): -0.510 -0.273 -1.560 1.919 -3.235 -0.197 RESID 116 (A): -4.908 0.536 0.227 -0.828 1.145 0.240 RESID 117 (Q): -1.536 0.110 -2.026 -0.995 0.100 -0.074 RESID 118 (R): 7.046 -1.822 1.222 1.317 -2.573 0.084 RESID 119 (V): 8.265 -0.244 0.715 1.169 -1.355 0.664 RESID 120 (G): -0.036 ----- -0.509 -1.571 ----- 0.195 RESID 121 (E): -1.337 0.045 0.974 -0.009 -0.268 0.075 RESID 122 (M): 1.244 -0.393 0.048 1.801 1.022 0.259 RESID 123 (L): 6.624 -0.093 -1.028 0.387 -1.751 0.261 RESID 124 (L): 0.929 0.279 0.200 0.404 -1.332 0.124 RESID 125 (I): -0.704 -0.071 -0.423 0.283 -0.735 0.317 RESID 126 (D): -1.379 -0.417 0.200 -0.151 -0.609 0.510 RESID 127 (A): -0.350 -0.217 -0.383 -0.145 -0.213 0.590 RESID 128 (S): -0.648 0.009 -0.825 1.073 0.062 0.027 RESID 129 (E): 1.166 0.015 -0.082 -0.325 -0.480 -0.314 RESID 130 (N): -2.128 0.059 -2.062 -0.722 -0.355 -0.112 RESID 131 (P): ----- 0.068 0.225 -0.378 0.540 ----- RESID 132 (E): 0.186 0.142 -0.921 -0.003 0.251 -0.473 RESID 133 (P): ----- -0.233 -0.750 0.196 0.155 ----- RESID 134 (E): 4.816 1.003 -0.218 -1.734 -1.624 1.789 RESID 135 (T): 1.584 -0.059 0.954 0.004 0.518 0.140 RESID 136 (E): -2.535 0.068 -0.200 -1.136 1.283 0.069 RESID 137 (S): 0.766 -0.175 -0.927 0.473 -1.760 0.341 RESID 138 (N): 1.860 -0.048 0.660 0.293 -2.467 0.213 RESID 139 (P): ----- 0.322 1.476 0.620 -0.543 ----- RESID 140 (W): -1.885 -0.006 1.112 0.624 1.191 -0.503 RESID 141 (V): 4.490 0.002 -1.320 -0.357 0.219 0.861 RESID 142 (E): -0.783 -0.232 -0.073 -0.678 -0.140 0.232 RESID 143 (H): -3.159 0.100 0.548 1.580 -0.573 -0.577 RESID 144 (W): 4.647 -0.617 -0.083 2.237 0.285 0.583 RESID 145 (G): -5.232 ----- 1.964 -0.613 ----- 0.306 RESID 146 (T): -3.237 0.249 -0.109 -0.784 1.198 0.100 RESID 147 (L): 1.111 -0.060 0.835 -1.180 -0.161 -0.080 RESID 148 (L): -1.240 -0.183 -1.130 0.036 -1.484 -0.364 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 120 Average Difference: 0.002 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 154 Average Difference: -0.012 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 132 Average Difference: 0.074 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 141 Average Difference: -0.081 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 127 Average Difference: 0.020 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 126 Average Difference: -0.048 +/- 0.539 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.820 -0.591 RESID 2 (A): C 173.315 173.315 175.099 -1.784 RESID 2 (A): CA 51.580 51.580 52.238 -0.658 RESID 2 (A): CB 20.223 20.223 21.849 -1.626 RESID 3 (E): N 121.874 121.874 121.303 0.571 RESID 3 (E): HA 5.274 5.274 5.185 0.089 RESID 3 (E): C 174.545 174.545 174.912 -0.367 RESID 3 (E): CA 55.850 55.850 55.325 0.525 RESID 3 (E): CB 31.720 31.720 32.778 -1.058 RESID 3 (E): H 8.696 8.696 8.610 0.086 RESID 4 (I): N 120.672 120.672 124.913 -4.241 RESID 4 (I): HA 5.109 5.109 4.764 0.345 RESID 4 (I): C 175.463 175.463 175.055 0.408 RESID 4 (I): CA 59.833 59.833 60.263 -0.430 RESID 4 (I): CB 43.670 43.670 40.333 3.337 RESID 4 (I): H 8.860 8.860 8.947 -0.087 RESID 5 (G): N 119.310 119.310 115.018 4.292 RESID 5 (G): C 171.260 171.260 172.954 -1.694 RESID 5 (G): CA 43.820 43.820 43.613 0.207 RESID 5 (G): H 8.469 8.469 8.337 0.132 RESID 6 (I): N 126.915 126.915 126.372 0.543 RESID 6 (I): HA 5.190 5.190 5.099 0.091 RESID 6 (I): C 173.901 173.901 174.477 -0.576 RESID 6 (I): CA 60.000 60.000 60.691 -0.691 RESID 6 (I): CB 38.000 38.000 39.823 -1.823 RESID 6 (I): H 9.056 9.056 9.233 -0.177 RESID 7 (F): N 127.354 127.354 127.461 -0.107 RESID 7 (F): HA 4.512 4.512 5.100 -0.588 RESID 7 (F): C 174.230 174.230 174.532 -0.302 RESID 7 (F): CA 58.410 58.410 56.357 2.053 RESID 7 (F): CB 41.728 41.728 41.123 0.605 RESID 7 (F): H 8.960 8.960 9.610 -0.650 RESID 8 (V): N 127.270 127.270 124.680 2.590 RESID 8 (V): HA 5.060 5.060 5.226 -0.166 RESID 8 (V): C 175.450 175.450 175.398 0.052 RESID 8 (V): CA 61.200 61.200 59.860 1.340 RESID 8 (V): CB 34.437 34.437 33.898 0.539 RESID 8 (V): H 8.581 8.581 7.828 0.753 RESID 9 (G): N 115.000 115.000 117.053 -2.053 RESID 9 (G): C 173.150 173.150 172.059 1.091 RESID 9 (G): CA 45.000 45.000 44.199 0.801 RESID 9 (G): H 9.393 9.393 9.142 0.251 RESID 12 (Y): HA 4.695 4.695 5.021 -0.326 RESID 12 (Y): C 176.560 176.560 176.652 -0.092 RESID 12 (Y): CA 57.750 57.750 56.061 1.689 RESID 12 (Y): CB 38.000 38.000 37.110 0.890 RESID 13 (G): N 109.870 109.870 109.860 0.010 RESID 13 (G): C 175.930 175.930 175.892 0.038 RESID 13 (G): CA 46.000 46.000 46.553 -0.553 RESID 13 (G): H 8.500 8.500 8.743 -0.243 RESID 17 (L): HA 4.230 4.230 4.518 -0.288 RESID 17 (L): C 179.210 179.210 177.271 1.939 RESID 17 (L): CA 58.400 58.400 55.643 2.757 RESID 17 (L): CB 41.300 41.300 42.768 -1.468 RESID 18 (V): N 117.231 117.231 120.945 -3.714 RESID 18 (V): HA 3.323 3.323 3.680 -0.357 RESID 18 (V): C 178.460 178.460 177.577 0.883 RESID 18 (V): CA 66.866 66.866 66.128 0.738 RESID 18 (V): CB 31.460 31.460 31.432 0.028 RESID 18 (V): H 7.645 7.645 8.186 -0.541 RESID 19 (A): N 121.820 121.820 122.135 -0.315 RESID 19 (A): HA 3.816 3.816 4.094 -0.278 RESID 19 (A): C 178.180 178.180 179.237 -1.057 RESID 19 (A): CA 55.576 55.576 55.258 0.318 RESID 19 (A): CB 20.000 20.000 17.717 2.283 RESID 19 (A): H 8.010 8.010 8.357 -0.347 RESID 20 (E): N 118.960 118.960 118.542 0.418 RESID 20 (E): HA 4.016 4.016 4.051 -0.035 RESID 20 (E): C 180.950 180.950 178.937 2.013 RESID 20 (E): CA 59.666 59.666 59.151 0.514 RESID 20 (E): CB 29.300 29.300 29.291 0.009 RESID 20 (E): H 8.700 8.700 8.011 0.689 RESID 21 (E): N 121.371 121.371 120.281 1.090 RESID 21 (E): HA 4.044 4.044 4.053 -0.009 RESID 21 (E): C 179.419 179.419 178.847 0.572 RESID 21 (E): CA 59.310 59.310 59.261 0.049 RESID 21 (E): CB 29.561 29.561 29.317 0.244 RESID 21 (E): H 8.632 8.632 8.091 0.540 RESID 22 (A): N 121.329 121.329 122.514 -1.185 RESID 22 (A): HA 4.058 4.058 4.082 -0.024 RESID 22 (A): C 178.823 178.823 179.396 -0.573 RESID 22 (A): CA 54.677 54.677 55.562 -0.885 RESID 22 (A): CB 17.643 17.643 18.186 -0.542 RESID 22 (A): H 8.182 8.182 8.527 -0.345 RESID 23 (E): N 119.035 119.035 119.272 -0.237 RESID 23 (E): HA 3.404 3.404 3.994 -0.590 RESID 23 (E): C 178.375 178.375 178.646 -0.271 RESID 23 (E): CA 60.308 60.308 59.734 0.574 RESID 23 (E): CB 28.930 28.930 29.632 -0.702 RESID 23 (E): H 8.387 8.387 8.431 -0.044 RESID 24 (A): N 122.207 122.207 121.820 0.387 RESID 24 (A): HA 4.030 4.030 4.108 -0.078 RESID 24 (A): C 181.132 181.132 179.892 1.240 RESID 24 (A): CA 55.487 55.487 55.099 0.388 RESID 24 (A): CB 18.000 18.000 18.658 -0.658 RESID 24 (A): H 7.535 7.535 7.790 -0.255 RESID 25 (I): N 121.059 121.059 119.775 1.284 RESID 25 (I): HA 3.664 3.664 3.664 0.000 RESID 25 (I): C 178.419 178.419 177.866 0.553 RESID 25 (I): CA 65.108 65.108 66.182 -1.074 RESID 25 (I): CB 38.963 38.963 38.176 0.787 RESID 25 (I): H 7.800 7.800 8.555 -0.755 RESID 26 (L): N 119.307 119.307 120.375 -1.068 RESID 26 (L): HA 4.176 4.176 4.183 -0.007 RESID 26 (L): C 179.863 179.863 179.743 0.120 RESID 26 (L): CA 57.946 57.946 58.313 -0.367 RESID 26 (L): CB 41.140 41.140 41.339 -0.199 RESID 26 (L): H 8.509 8.509 8.614 -0.105 RESID 27 (T): N 117.830 117.830 116.166 1.664 RESID 27 (T): HA 4.524 4.524 4.293 0.231 RESID 27 (T): C 179.027 179.027 176.194 2.833 RESID 27 (T): CA 66.000 66.000 66.573 -0.573 RESID 27 (T): CB 68.600 68.600 68.495 0.105 RESID 27 (T): H 8.796 8.796 8.460 0.336 RESID 28 (A): N 126.313 126.313 122.607 3.706 RESID 28 (A): HA 4.205 4.205 4.167 0.038 RESID 28 (A): C 179.360 179.360 179.149 0.211 RESID 28 (A): CA 55.000 55.000 54.224 0.776 RESID 28 (A): CB 17.650 17.650 18.241 -0.591 RESID 28 (A): H 7.832 7.832 7.769 0.063 RESID 29 (Q): N 115.527 115.527 116.503 -0.976 RESID 29 (Q): HA 4.127 4.127 4.130 -0.003 RESID 29 (Q): C 176.547 176.547 176.864 -0.317 RESID 29 (Q): CA 56.563 56.563 57.109 -0.546 RESID 29 (Q): CB 29.410 29.410 29.779 -0.369 RESID 29 (Q): H 7.353 7.353 8.050 -0.697 RESID 30 (G): N 105.961 105.961 105.703 0.258 RESID 30 (G): C 174.785 174.785 173.571 1.214 RESID 30 (G): CA 44.500 44.500 44.429 0.071 RESID 30 (G): H 7.923 7.923 7.670 0.253 RESID 31 (H): N 119.471 119.471 117.882 1.589 RESID 31 (H): HA 4.835 4.835 4.920 -0.085 RESID 31 (H): C 174.665 174.665 175.268 -0.603 RESID 31 (H): CA 55.842 55.842 54.026 1.817 RESID 31 (H): CB 32.000 32.000 31.528 0.472 RESID 31 (H): H 7.558 7.558 8.071 -0.513 RESID 32 (K): N 121.854 121.854 122.915 -1.061 RESID 32 (K): HA 4.723 4.723 4.499 0.224 RESID 32 (K): C 174.466 174.466 175.329 -0.863 RESID 32 (K): CA 54.865 54.865 55.012 -0.147 RESID 32 (K): CB 32.960 32.960 30.450 2.510 RESID 32 (K): H 8.665 8.665 8.850 -0.185 RESID 33 (A): N 130.188 130.188 126.470 3.718 RESID 33 (A): HA 5.818 5.818 5.436 0.382 RESID 33 (A): C 175.567 175.567 177.037 -1.470 RESID 33 (A): CA 49.976 49.976 51.009 -1.033 RESID 33 (A): CB 22.297 22.297 20.739 1.558 RESID 33 (A): H 8.837 8.837 8.102 0.735 RESID 34 (T): N 117.164 117.164 118.938 -1.774 RESID 34 (T): HA 4.359 4.359 4.678 -0.319 RESID 34 (T): C 171.315 171.315 173.352 -2.037 RESID 34 (T): CA 61.840 61.840 61.438 0.402 RESID 34 (T): CB 71.800 71.800 72.448 -0.648 RESID 34 (T): H 7.826 7.826 8.842 -1.016 RESID 35 (V): N 126.650 126.650 124.322 2.328 RESID 35 (V): HA 4.183 4.183 4.254 -0.071 RESID 35 (V): C 174.675 174.675 175.251 -0.576 RESID 35 (V): CA 61.928 61.928 62.242 -0.314 RESID 35 (V): CB 32.650 32.650 31.882 0.768 RESID 35 (V): H 8.496 8.496 8.810 -0.314 RESID 36 (F): N 127.630 127.630 127.003 0.627 RESID 36 (F): HA 4.551 4.551 4.649 -0.098 RESID 36 (F): C 174.347 174.347 174.257 0.090 RESID 36 (F): CA 57.482 57.482 56.531 0.951 RESID 36 (F): CB 40.165 40.165 40.456 -0.291 RESID 36 (F): H 9.164 9.164 9.162 0.002 RESID 37 (E): N 123.516 123.516 124.113 -0.597 RESID 37 (E): HA 4.470 4.470 4.441 0.029 RESID 37 (E): C 175.954 175.954 176.021 -0.067 RESID 37 (E): CA 55.719 55.719 56.009 -0.290 RESID 37 (E): CB 31.460 31.460 30.923 0.537 RESID 37 (E): H 8.455 8.455 8.652 -0.197 RESID 38 (D): N 120.395 120.395 122.497 -2.102 RESID 38 (D): HA 4.833 4.833 4.433 0.400 RESID 38 (D): C 173.920 173.920 174.575 -0.655 RESID 38 (D): CA 54.477 54.477 54.087 0.390 RESID 38 (D): CB 40.604 40.604 40.691 -0.087 RESID 38 (D): H 9.602 9.602 8.783 0.819 RESID 39 (P): HA 4.680 4.680 4.618 0.062 RESID 39 (P): C 176.274 176.274 176.363 -0.089 RESID 39 (P): CA 62.984 62.984 63.071 -0.086 RESID 39 (P): CB 34.400 34.400 32.963 1.437 RESID 40 (E): N 119.026 119.026 121.016 -1.990 RESID 40 (E): HA 4.728 4.728 4.645 0.083 RESID 40 (E): C 177.827 177.827 178.439 -0.612 RESID 40 (E): CA 53.970 53.970 54.075 -0.105 RESID 40 (E): CB 33.400 33.400 31.331 2.069 RESID 40 (E): H 9.178 9.178 8.998 0.180 RESID 41 (L): N 123.708 123.708 123.591 0.117 RESID 41 (L): HA 3.894 3.894 4.251 -0.357 RESID 41 (L): C 178.730 178.730 177.548 1.182 RESID 41 (L): CA 58.407 58.407 57.467 0.941 RESID 41 (L): CB 41.653 41.653 41.708 -0.055 RESID 41 (L): H 9.160 9.160 8.658 0.502 RESID 42 (S): N 110.500 110.500 113.783 -3.283 RESID 42 (S): HA 4.010 4.010 4.244 -0.234 RESID 42 (S): C 176.300 176.300 175.177 1.123 RESID 42 (S): CA 61.600 61.600 60.800 0.800 RESID 42 (S): CB 62.140 62.140 62.888 -0.748 RESID 42 (S): H 8.415 8.415 8.529 -0.114 RESID 43 (D): N 119.770 119.770 120.578 -0.808 RESID 43 (D): HA 4.457 4.457 4.673 -0.216 RESID 43 (D): C 176.150 176.150 176.254 -0.104 RESID 43 (D): CA 56.750 56.750 55.730 1.020 RESID 43 (D): CB 42.700 42.700 41.000 1.700 RESID 43 (D): H 7.690 7.690 8.076 -0.386 RESID 44 (W): N 118.500 118.500 121.172 -2.672 RESID 44 (W): HA 4.210 4.210 4.591 -0.381 RESID 44 (W): C 177.150 177.150 177.645 -0.495 RESID 44 (W): CA 59.387 59.387 58.471 0.916 RESID 44 (W): CB 30.310 30.310 30.696 -0.386 RESID 44 (W): H 7.464 7.464 7.442 0.022 RESID 45 (L): N 114.100 114.100 120.905 -6.805 RESID 45 (L): HA 4.175 4.175 4.068 0.107 RESID 45 (L): C 176.300 176.300 175.783 0.517 RESID 45 (L): CA 59.560 59.560 60.212 -0.652 RESID 45 (L): CB 39.220 39.220 39.308 -0.088 RESID 45 (L): H 7.550 7.550 8.319 -0.769 RESID 46 (P): HA 4.380 4.380 4.176 0.204 RESID 46 (P): C 176.799 176.799 176.959 -0.160 RESID 46 (P): CA 65.287 65.287 65.031 0.257 RESID 46 (P): CB 31.600 31.600 31.136 0.464 RESID 47 (Y): N 113.790 113.790 115.046 -1.256 RESID 47 (Y): HA 4.120 4.120 4.686 -0.566 RESID 47 (Y): C 175.730 175.730 177.516 -1.786 RESID 47 (Y): CA 59.200 59.200 57.226 1.974 RESID 47 (Y): CB 38.016 38.016 37.891 0.125 RESID 47 (Y): H 8.291 8.291 8.289 0.002 RESID 48 (Q): N 116.524 116.524 119.936 -3.412 RESID 48 (Q): HA 3.885 3.885 3.867 0.018 RESID 48 (Q): C 174.381 174.381 176.072 -1.691 RESID 48 (Q): CA 59.826 59.826 60.171 -0.345 RESID 48 (Q): CB 31.000 31.000 28.728 2.272 RESID 48 (Q): H 7.300 7.300 7.512 -0.212 RESID 49 (D): N 114.657 114.657 111.928 2.729 RESID 49 (D): HA 4.687 4.687 4.652 0.035 RESID 49 (D): C 176.307 176.307 175.859 0.448 RESID 49 (D): CA 51.735 51.735 53.659 -1.924 RESID 49 (D): CB 40.200 40.200 40.391 -0.191 RESID 49 (D): H 7.854 7.854 8.427 -0.573 RESID 50 (K): N 123.514 123.514 119.043 4.471 RESID 50 (K): HA 4.590 4.590 4.182 0.408 RESID 50 (K): C 172.964 172.964 174.521 -1.557 RESID 50 (K): CA 54.693 54.693 54.879 -0.186 RESID 50 (K): CB 33.500 33.500 35.475 -1.975 RESID 50 (K): H 7.833 7.833 7.497 0.336 RESID 51 (Y): N 118.375 118.375 115.855 2.520 RESID 51 (Y): HA 6.055 6.055 5.843 0.212 RESID 51 (Y): C 175.875 175.875 176.347 -0.472 RESID 51 (Y): CA 56.421 56.421 55.458 0.963 RESID 51 (Y): CB 42.477 42.477 41.127 1.350 RESID 51 (Y): H 7.745 7.745 7.993 -0.248 RESID 52 (V): N 112.527 112.527 114.252 -1.725 RESID 52 (V): HA 5.500 5.500 5.086 0.414 RESID 52 (V): C 173.910 173.910 174.104 -0.194 RESID 52 (V): CA 58.696 58.696 60.257 -1.561 RESID 52 (V): CB 36.492 36.492 35.586 0.906 RESID 52 (V): H 8.673 8.673 8.334 0.339 RESID 53 (L): N 124.294 124.294 123.746 0.548 RESID 53 (L): HA 4.900 4.900 5.116 -0.216 RESID 53 (L): C 175.070 175.070 174.373 0.697 RESID 53 (L): CA 52.566 52.566 53.937 -1.371 RESID 53 (L): CB 45.230 45.230 46.360 -1.130 RESID 53 (L): H 9.137 9.137 9.174 -0.037 RESID 54 (V): N 127.850 127.850 127.707 0.143 RESID 54 (V): HA 4.510 4.510 4.695 -0.185 RESID 54 (V): C 174.030 174.030 174.322 -0.292 RESID 54 (V): CA 61.825 61.825 61.080 0.745 RESID 54 (V): CB 32.691 32.691 32.843 -0.151 RESID 54 (V): H 8.619 8.619 9.058 -0.439 RESID 55 (V): N 127.181 127.181 129.052 -1.871 RESID 55 (V): HA 5.085 5.085 4.735 0.350 RESID 55 (V): C 174.942 174.942 174.517 0.425 RESID 55 (V): CA 60.069 60.069 61.290 -1.221 RESID 55 (V): CB 33.222 33.222 33.500 -0.278 RESID 55 (V): H 8.578 8.578 8.954 -0.376 RESID 56 (T): N 117.420 117.420 122.963 -5.543 RESID 56 (T): HA 5.590 5.590 5.169 0.421 RESID 56 (T): C 172.640 172.640 172.719 -0.079 RESID 56 (T): CA 59.359 59.359 60.843 -1.484 RESID 56 (T): CB 70.715 70.715 70.333 0.382 RESID 56 (T): H 8.710 8.710 8.995 -0.285 RESID 57 (S): HA 5.250 5.250 5.252 -0.002 RESID 57 (S): CA 57.730 57.730 56.587 1.143 RESID 57 (S): CB 64.500 64.500 65.800 -1.300 RESID 57 (S): H 8.075 8.075 8.749 -0.674 RESID 58 (T): H 7.900 7.900 8.775 -0.875 RESID 59 (T): HA 4.900 4.900 4.116 0.784 RESID 59 (T): CA 61.200 61.200 64.923 -3.723 RESID 59 (T): CB 73.400 73.400 69.388 4.012 RESID 59 (T): H 9.230 9.230 7.530 1.700 RESID 60 (G): CA 46.500 46.500 44.790 1.710 RESID 61 (Q): HA 4.406 4.406 4.208 0.198 RESID 61 (Q): C 175.950 175.950 176.154 -0.204 RESID 61 (Q): CA 55.350 55.350 55.789 -0.439 RESID 61 (Q): CB 29.160 29.160 26.556 2.604 RESID 62 (G): N 108.420 108.420 108.523 -0.103 RESID 62 (G): C 173.134 173.134 173.859 -0.725 RESID 62 (G): CA 45.784 45.784 45.024 0.760 RESID 62 (G): H 8.073 8.073 8.153 -0.080 RESID 63 (D): N 118.400 118.400 118.846 -0.446 RESID 63 (D): HA 4.780 4.780 4.728 0.052 RESID 63 (D): CA 53.296 53.296 52.731 0.565 RESID 63 (D): CB 42.740 42.740 42.599 0.141 RESID 63 (D): H 7.248 7.248 7.946 -0.698 RESID 64 (L): HA 4.400 4.400 4.564 -0.164 RESID 64 (L): CA 53.150 53.150 51.749 1.401 RESID 64 (L): CB 41.687 41.687 43.262 -1.575 RESID 64 (L): H 8.445 8.445 8.071 0.374 RESID 65 (P): HA 4.293 4.293 4.480 -0.187 RESID 65 (P): CA 62.344 62.344 62.617 -0.273 RESID 65 (P): CB 32.480 32.480 32.574 -0.094 RESID 66 (D): N 121.200 121.200 122.659 -1.459 RESID 66 (D): HA 4.260 4.260 4.371 -0.111 RESID 66 (D): CA 57.630 57.630 56.261 1.369 RESID 66 (D): CB 40.800 40.800 40.804 -0.004 RESID 66 (D): H 8.605 8.605 8.648 -0.043 RESID 67 (S): HA 4.292 4.292 4.253 0.039 RESID 67 (S): C 175.650 175.650 175.114 0.536 RESID 67 (S): CA 60.500 60.500 60.451 0.049 RESID 67 (S): CB 63.530 63.530 63.768 -0.238 RESID 68 (I): N 120.550 120.550 120.670 -0.120 RESID 68 (I): HA 5.110 5.110 4.462 0.648 RESID 68 (I): C 174.713 174.713 176.570 -1.857 RESID 68 (I): CA 60.400 60.400 60.824 -0.424 RESID 68 (I): CB 43.240 43.240 39.691 3.549 RESID 68 (I): H 7.870 7.870 7.557 0.313 RESID 69 (V): N 125.740 125.740 123.433 2.307 RESID 69 (V): HA 3.745 3.745 3.764 -0.019 RESID 69 (V): C 174.500 174.500 175.215 -0.715 RESID 69 (V): CA 68.550 68.550 69.223 -0.673 RESID 69 (V): CB 30.130 30.130 28.795 1.335 RESID 69 (V): H 7.428 7.428 8.400 -0.972 RESID 70 (P): HA 4.292 4.292 4.317 -0.025 RESID 70 (P): C 180.820 180.820 179.110 1.710 RESID 70 (P): CA 66.470 66.470 65.949 0.521 RESID 70 (P): CB 30.657 30.657 31.198 -0.541 RESID 71 (L): N 119.467 119.467 120.683 -1.216 RESID 71 (L): HA 3.845 3.845 3.967 -0.122 RESID 71 (L): C 176.489 176.489 178.110 -1.621 RESID 71 (L): CA 58.207 58.207 58.145 0.062 RESID 71 (L): CB 41.486 41.486 41.658 -0.172 RESID 71 (L): H 7.918 7.918 7.770 0.148 RESID 72 (F): N 119.361 119.361 119.204 0.157 RESID 72 (F): HA 3.145 3.145 3.287 -0.142 RESID 72 (F): C 175.968 175.968 177.130 -1.162 RESID 72 (F): CA 61.821 61.821 61.623 0.198 RESID 72 (F): CB 39.547 39.547 38.574 0.973 RESID 72 (F): H 7.903 7.903 8.540 -0.637 RESID 73 (Q): N 116.100 116.100 116.881 -0.781 RESID 73 (Q): HA 3.527 3.527 3.759 -0.232 RESID 73 (Q): C 177.871 177.871 178.694 -0.823 RESID 73 (Q): CA 58.140 58.140 58.771 -0.631 RESID 73 (Q): CB 28.147 28.147 28.131 0.016 RESID 73 (Q): H 9.042 9.042 8.628 0.414 RESID 74 (G): N 107.110 107.110 108.209 -1.099 RESID 74 (G): C 175.894 175.894 176.401 -0.507 RESID 74 (G): CA 47.280 47.280 46.791 0.489 RESID 74 (G): H 8.045 8.045 8.161 -0.116 RESID 75 (I): N 123.629 123.629 122.745 0.884 RESID 75 (I): HA 3.050 3.050 3.351 -0.301 RESID 75 (I): C 178.622 178.622 177.030 1.592 RESID 75 (I): CA 65.257 65.257 64.819 0.438 RESID 75 (I): CB 37.968 37.968 37.432 0.536 RESID 75 (I): H 8.174 8.174 8.083 0.091 RESID 76 (K): N 119.363 119.363 118.287 1.076 RESID 76 (K): HA 3.305 3.305 3.780 -0.475 RESID 76 (K): C 177.909 177.909 178.203 -0.294 RESID 76 (K): CA 59.705 59.705 59.175 0.530 RESID 76 (K): CB 32.350 32.350 31.944 0.406 RESID 76 (K): H 7.600 7.600 7.340 0.260 RESID 77 (D): N 115.190 115.190 117.586 -2.396 RESID 77 (D): HA 4.482 4.482 4.590 -0.108 RESID 77 (D): C 178.825 178.825 177.853 0.972 RESID 77 (D): CA 56.280 56.280 55.860 0.420 RESID 77 (D): CB 41.190 41.190 41.794 -0.604 RESID 77 (D): H 8.482 8.482 8.165 0.317 RESID 78 (S): N 112.576 112.576 115.670 -3.094 RESID 78 (S): HA 4.728 4.728 4.438 0.290 RESID 78 (S): C 174.556 174.556 174.729 -0.173 RESID 78 (S): CA 60.045 60.045 60.054 -0.009 RESID 78 (S): CB 64.643 64.643 64.184 0.459 RESID 78 (S): H 8.273 8.273 7.976 0.297 RESID 79 (L): N 120.833 120.833 120.740 0.093 RESID 79 (L): HA 4.815 4.815 4.454 0.361 RESID 79 (L): C 176.251 176.251 179.108 -2.857 RESID 79 (L): CA 53.960 53.960 56.421 -2.461 RESID 79 (L): CB 39.196 39.196 42.152 -2.956 RESID 79 (L): H 7.025 7.025 7.523 -0.498 RESID 80 (G): N 108.861 108.861 107.012 1.849 RESID 80 (G): C 173.623 173.623 173.541 0.082 RESID 80 (G): CA 46.229 46.229 46.561 -0.332 RESID 80 (G): H 7.499 7.499 8.315 -0.816 RESID 81 (F): N 121.441 121.441 120.238 1.203 RESID 81 (F): HA 5.060 5.060 4.709 0.351 RESID 81 (F): C 174.411 174.411 172.521 1.890 RESID 81 (F): CA 57.211 57.211 57.330 -0.119 RESID 81 (F): CB 40.620 40.620 41.906 -1.286 RESID 81 (F): H 8.018 8.018 7.336 0.682 RESID 82 (Q): N 126.480 126.480 122.512 3.968 RESID 82 (Q): HA 4.890 4.890 4.749 0.141 RESID 82 (Q): C 172.700 172.700 173.923 -1.223 RESID 82 (Q): CA 54.177 54.177 52.313 1.864 RESID 82 (Q): CB 32.600 32.600 30.487 2.113 RESID 82 (Q): H 9.588 9.588 7.498 2.090 RESID 83 (P): HA 4.373 4.373 4.311 0.062 RESID 83 (P): C 178.163 178.163 176.733 1.430 RESID 83 (P): CA 63.691 63.691 64.689 -0.998 RESID 83 (P): CB 31.865 31.865 32.359 -0.494 RESID 84 (N): N 116.900 116.900 115.647 1.253 RESID 84 (N): HA 4.769 4.769 4.835 -0.066 RESID 84 (N): C 173.332 173.332 173.637 -0.305 RESID 84 (N): CA 52.560 52.560 53.067 -0.507 RESID 84 (N): CB 39.260 39.260 40.152 -0.892 RESID 84 (N): H 8.578 8.578 8.082 0.496 RESID 85 (L): N 124.380 124.380 122.635 1.745 RESID 85 (L): HA 4.046 4.046 4.504 -0.458 RESID 85 (L): C 175.880 175.880 175.426 0.454 RESID 85 (L): CA 55.842 55.842 54.592 1.250 RESID 85 (L): CB 42.300 42.300 43.417 -1.117 RESID 85 (L): H 7.240 7.240 7.678 -0.438 RESID 86 (R): N 128.715 128.715 123.814 4.901 RESID 86 (R): HA 5.794 5.794 5.124 0.670 RESID 86 (R): C 175.554 175.554 174.671 0.883 RESID 86 (R): CA 54.442 54.442 54.365 0.077 RESID 86 (R): CB 32.873 32.873 34.313 -1.440 RESID 86 (R): H 7.732 7.732 8.258 -0.526 RESID 87 (Y): N 117.420 117.420 119.364 -1.944 RESID 87 (Y): HA 6.765 6.765 5.602 1.163 RESID 87 (Y): C 172.931 172.931 173.184 -0.253 RESID 87 (Y): CA 55.261 55.261 56.569 -1.308 RESID 87 (Y): CB 44.938 44.938 41.569 3.369 RESID 87 (Y): H 8.783 8.783 8.184 0.599 RESID 88 (G): N 107.765 107.765 105.633 2.132 RESID 88 (G): C 172.621 172.621 171.274 1.347 RESID 88 (G): CA 43.861 43.861 42.789 1.072 RESID 88 (G): H 8.905 8.905 8.595 0.310 RESID 89 (V): N 118.180 118.180 118.690 -0.510 RESID 89 (V): HA 5.001 5.001 4.685 0.316 RESID 89 (V): C 172.939 172.939 173.758 -0.819 RESID 89 (V): CA 60.999 60.999 60.653 0.346 RESID 89 (V): CB 36.398 36.398 35.319 1.079 RESID 89 (V): H 7.499 7.499 8.242 -0.743 RESID 90 (I): N 125.000 125.000 126.097 -1.097 RESID 90 (I): HA 4.127 4.127 4.018 0.109 RESID 90 (I): C 173.099 173.099 173.497 -0.398 RESID 90 (I): CA 60.488 60.488 59.952 0.536 RESID 90 (I): CB 40.398 40.398 39.743 0.655 RESID 90 (I): H 8.810 8.810 8.957 -0.147 RESID 91 (A): N 129.036 129.036 129.949 -0.913 RESID 91 (A): HA 5.326 5.326 5.404 -0.078 RESID 91 (A): C 174.000 174.000 175.738 -1.738 RESID 91 (A): CA 49.000 49.000 49.641 -0.641 RESID 91 (A): CB 22.100 22.100 20.991 1.109 RESID 91 (A): H 9.253 9.253 8.832 0.421 RESID 92 (L): HA 4.931 4.931 5.089 -0.158 RESID 92 (L): C 177.366 177.366 176.862 0.504 RESID 92 (L): CA 54.917 54.917 54.082 0.835 RESID 92 (L): CB 43.400 43.400 46.032 -2.632 RESID 93 (G): N 110.663 110.663 108.507 2.156 RESID 93 (G): C 172.029 172.029 171.844 0.185 RESID 93 (G): CA 45.730 45.730 45.907 -0.177 RESID 93 (G): H 8.687 8.687 8.968 -0.281 RESID 94 (D): N 119.304 119.304 121.389 -2.085 RESID 94 (D): HA 5.260 5.260 5.408 -0.148 RESID 94 (D): C 176.978 176.978 176.966 0.012 RESID 94 (D): CA 53.607 53.607 52.372 1.235 RESID 94 (D): CB 43.000 43.000 42.620 0.380 RESID 94 (D): H 8.129 8.129 8.428 -0.299 RESID 95 (S): N 123.897 123.897 122.798 1.099 RESID 95 (S): HA 3.895 3.895 4.087 -0.192 RESID 95 (S): C 175.243 175.243 175.537 -0.294 RESID 95 (S): CA 60.183 60.183 59.514 0.669 RESID 95 (S): CB 61.700 61.700 62.601 -0.901 RESID 95 (S): H 8.878 8.878 9.497 -0.619 RESID 96 (S): N 119.248 119.248 117.110 2.138 RESID 96 (S): HA 4.209 4.209 4.246 -0.037 RESID 96 (S): C 173.900 173.900 175.323 -1.423 RESID 96 (S): CA 60.197 60.197 59.782 0.415 RESID 96 (S): CB 63.000 63.000 63.406 -0.406 RESID 96 (S): H 9.124 9.124 8.310 0.814 RESID 97 (Y): N 120.889 120.889 120.922 -0.033 RESID 97 (Y): HA 4.888 4.888 4.483 0.405 RESID 97 (Y): C 175.972 175.972 177.477 -1.505 RESID 97 (Y): CA 55.750 55.750 58.556 -2.806 RESID 97 (Y): CB 39.820 39.820 38.898 0.922 RESID 97 (Y): H 7.664 7.664 7.927 -0.263 RESID 98 (V): N 116.952 116.952 122.372 -5.420 RESID 98 (V): HA 4.060 4.060 3.801 0.259 RESID 98 (V): C 175.969 175.969 176.586 -0.617 RESID 98 (V): CA 62.840 62.840 65.044 -2.204 RESID 98 (V): CB 32.600 32.600 31.493 1.107 RESID 98 (V): H 7.970 7.970 8.561 -0.591 RESID 99 (N): N 118.156 118.156 117.070 1.086 RESID 99 (N): HA 4.511 4.511 4.933 -0.422 RESID 99 (N): C 174.329 174.329 176.172 -1.843 RESID 99 (N): CA 53.031 53.031 52.872 0.159 RESID 99 (N): CB 37.238 37.238 38.438 -1.200 RESID 99 (N): H 8.296 8.296 8.237 0.059 RESID 100 (F): N 118.649 118.649 121.180 -2.531 RESID 100 (F): HA 4.415 4.415 4.005 0.410 RESID 100 (F): C 174.400 174.400 175.123 -0.723 RESID 100 (F): CA 58.190 58.190 62.020 -3.829 RESID 100 (F): CB 39.679 39.679 38.727 0.952 RESID 100 (F): H 7.855 7.855 7.991 -0.136 RESID 101 (C): HA 3.585 3.585 4.237 -0.652 RESID 101 (C): CA 62.740 62.740 55.931 6.809 RESID 101 (C): CB 26.000 26.000 27.461 -1.461 RESID 101 (C): H 9.240 9.240 8.006 1.234 RESID 102 (N): HA 4.220 4.220 4.365 -0.145 RESID 102 (N): CA 57.200 57.200 57.863 -0.663 RESID 102 (N): CB 38.600 38.600 37.820 0.780 RESID 102 (N): H 8.300 8.300 8.667 -0.367 RESID 103 (G): C 175.690 175.690 175.822 -0.132 RESID 103 (G): CA 47.350 47.350 47.153 0.197 RESID 104 (G): N 106.150 106.150 109.039 -2.889 RESID 104 (G): C 174.570 174.570 176.110 -1.540 RESID 104 (G): CA 47.350 47.350 46.036 1.314 RESID 104 (G): H 7.108 7.108 7.643 -0.535 RESID 105 (K): N 120.732 120.732 122.468 -1.736 RESID 105 (K): HA 3.937 3.937 3.989 -0.052 RESID 105 (K): C 179.706 179.706 178.918 0.788 RESID 105 (K): CA 60.308 60.308 59.892 0.416 RESID 105 (K): CB 31.797 31.797 32.168 -0.371 RESID 105 (K): H 7.708 7.708 7.447 0.261 RESID 106 (Q): N 119.087 119.087 118.113 0.974 RESID 106 (Q): HA 4.142 4.142 4.124 0.018 RESID 106 (Q): C 179.418 179.418 178.582 0.836 RESID 106 (Q): CA 58.875 58.875 59.149 -0.274 RESID 106 (Q): CB 28.759 28.759 28.537 0.222 RESID 106 (Q): H 8.738 8.738 8.668 0.070 RESID 107 (F): N 123.088 123.088 118.985 4.103 RESID 107 (F): HA 4.250 4.250 4.382 -0.132 RESID 107 (F): C 178.403 178.403 177.926 0.477 RESID 107 (F): CA 62.185 62.185 61.763 0.422 RESID 107 (F): CB 39.451 39.451 38.880 0.571 RESID 107 (F): H 7.922 7.922 7.647 0.275 RESID 108 (D): N 117.118 117.118 120.603 -3.485 RESID 108 (D): HA 4.374 4.374 4.647 -0.273 RESID 108 (D): C 176.973 176.973 178.204 -1.231 RESID 108 (D): CA 58.429 58.429 57.465 0.964 RESID 108 (D): CB 44.123 44.123 41.183 2.940 RESID 108 (D): H 8.305 8.305 8.399 -0.094 RESID 109 (A): N 118.590 118.590 122.773 -4.183 RESID 109 (A): HA 4.050 4.050 4.138 -0.088 RESID 109 (A): C 180.430 180.430 179.854 0.576 RESID 109 (A): CA 55.196 55.196 54.899 0.297 RESID 109 (A): CB 18.107 18.107 18.363 -0.256 RESID 109 (A): H 8.332 8.332 8.182 0.150 RESID 110 (L): N 120.402 120.402 120.369 0.033 RESID 110 (L): HA 4.085 4.085 4.071 0.014 RESID 110 (L): C 177.801 177.801 179.030 -1.229 RESID 110 (L): CA 57.640 57.640 57.567 0.073 RESID 110 (L): CB 41.756 41.756 41.094 0.662 RESID 110 (L): H 7.868 7.868 7.511 0.357 RESID 111 (L): N 116.945 116.945 117.090 -0.145 RESID 111 (L): HA 3.718 3.718 4.086 -0.368 RESID 111 (L): C 179.838 179.838 179.495 0.343 RESID 111 (L): CA 57.965 57.965 57.463 0.502 RESID 111 (L): CB 38.860 38.860 41.476 -2.616 RESID 111 (L): H 7.704 7.704 7.485 0.219 RESID 112 (Q): N 118.484 118.484 116.027 2.457 RESID 112 (Q): HA 4.141 4.141 4.126 0.015 RESID 112 (Q): C 181.218 181.218 177.994 3.224 RESID 112 (Q): CA 58.966 58.966 57.639 1.327 RESID 112 (Q): CB 29.260 29.260 28.356 0.904 RESID 112 (Q): H 8.441 8.441 7.617 0.824 RESID 113 (E): N 122.905 122.905 117.708 5.197 RESID 113 (E): HA 4.181 4.181 4.159 0.022 RESID 113 (E): C 178.001 178.001 177.226 0.775 RESID 113 (E): CA 58.985 58.985 57.940 1.045 RESID 113 (E): CB 29.270 29.270 29.573 -0.302 RESID 113 (E): H 8.305 8.305 7.923 0.382 RESID 114 (Q): N 117.332 117.332 118.779 -1.447 RESID 114 (Q): HA 4.595 4.595 4.393 0.202 RESID 114 (Q): C 174.538 174.538 176.968 -2.430 RESID 114 (Q): CA 56.417 56.417 57.394 -0.977 RESID 114 (Q): CB 25.830 25.830 30.987 -5.157 RESID 114 (Q): H 7.520 7.520 7.636 -0.116 RESID 115 (S): N 109.100 109.100 109.706 -0.606 RESID 115 (S): HA 4.200 4.200 4.471 -0.271 RESID 115 (S): C 172.302 172.302 173.866 -1.564 RESID 115 (S): CA 60.400 60.400 58.498 1.901 RESID 115 (S): CB 61.325 61.325 64.535 -3.210 RESID 115 (S): H 7.950 7.950 8.168 -0.218 RESID 116 (A): N 121.059 121.059 125.927 -4.868 RESID 116 (A): HA 4.794 4.794 4.264 0.530 RESID 116 (A): C 176.774 176.774 176.559 0.215 RESID 116 (A): CA 51.690 51.690 52.472 -0.782 RESID 116 (A): CB 21.365 21.365 20.235 1.130 RESID 116 (A): H 7.813 7.813 7.560 0.253 RESID 117 (Q): N 118.000 118.000 119.420 -1.420 RESID 117 (Q): HA 4.618 4.618 4.492 0.126 RESID 117 (Q): C 173.769 173.769 175.742 -1.973 RESID 117 (Q): CA 54.556 54.556 55.633 -1.077 RESID 117 (Q): CB 30.735 30.735 30.608 0.127 RESID 117 (Q): H 8.591 8.591 8.638 -0.047 RESID 118 (R): N 127.947 127.947 121.152 6.795 RESID 118 (R): HA 3.308 3.308 5.130 -1.823 RESID 118 (R): C 176.758 176.758 175.432 1.326 RESID 118 (R): CA 56.186 56.186 54.886 1.300 RESID 118 (R): CB 30.310 30.310 32.797 -2.487 RESID 118 (R): H 8.659 8.659 8.586 0.073 RESID 119 (V): N 131.939 131.939 124.196 7.743 RESID 119 (V): HA 4.113 4.113 4.362 -0.249 RESID 119 (V): C 176.775 176.775 176.083 0.692 RESID 119 (V): CA 62.174 62.174 61.017 1.157 RESID 119 (V): CB 32.394 32.394 33.746 -1.352 RESID 119 (V): H 9.520 9.520 8.861 0.659 RESID 120 (G): N 116.074 116.074 116.051 0.023 RESID 120 (G): C 172.757 172.757 173.565 -0.808 RESID 120 (G): CA 43.898 43.898 45.509 -1.611 RESID 120 (G): H 8.755 8.755 8.647 0.108 RESID 121 (E): N 118.754 118.754 120.248 -1.494 RESID 121 (E): HA 4.666 4.666 4.844 -0.178 RESID 121 (E): C 177.419 177.419 176.394 1.025 RESID 121 (E): CA 54.491 54.491 54.879 -0.388 RESID 121 (E): CB 31.498 31.498 32.705 -1.206 RESID 121 (E): H 8.594 8.594 8.713 -0.119 RESID 122 (M): N 122.642 122.642 122.225 0.417 RESID 122 (M): HA 4.415 4.415 4.861 -0.446 RESID 122 (M): C 175.351 175.351 175.304 0.047 RESID 122 (M): CA 57.024 57.024 55.347 1.677 RESID 122 (M): CB 34.210 34.210 33.095 1.115 RESID 122 (M): H 8.892 8.892 8.596 0.296 RESID 123 (L): N 129.535 129.535 123.138 6.397 RESID 123 (L): HA 4.350 4.350 4.444 -0.094 RESID 123 (L): C 173.124 173.124 174.197 -1.073 RESID 123 (L): CA 53.739 53.739 53.389 0.350 RESID 123 (L): CB 41.078 41.078 42.895 -1.817 RESID 123 (L): H 7.868 7.868 7.640 0.228 RESID 124 (L): N 127.120 127.120 126.157 0.963 RESID 124 (L): HA 5.055 5.055 4.762 0.293 RESID 124 (L): C 176.379 176.379 176.172 0.207 RESID 124 (L): CA 53.550 53.550 53.142 0.408 RESID 124 (L): CB 41.378 41.378 42.624 -1.246 RESID 124 (L): H 8.346 8.346 8.220 0.126 RESID 125 (I): N 124.337 124.337 125.097 -0.760 RESID 125 (I): HA 4.180 4.180 4.253 -0.073 RESID 125 (I): C 174.303 174.303 174.734 -0.431 RESID 125 (I): CA 61.100 61.100 60.850 0.250 RESID 125 (I): CB 39.943 39.943 40.663 -0.720 RESID 125 (I): H 8.974 8.974 8.639 0.335 RESID 126 (D): N 127.113 127.113 128.497 -1.384 RESID 126 (D): HA 5.115 5.115 5.497 -0.382 RESID 126 (D): C 176.766 176.766 176.571 0.195 RESID 126 (D): CA 51.847 51.847 52.192 -0.345 RESID 126 (D): CB 41.100 41.100 41.807 -0.707 RESID 126 (D): H 9.397 9.397 8.905 0.492 RESID 127 (A): N 131.178 131.178 131.618 -0.440 RESID 127 (A): HA 4.316 4.316 4.528 -0.212 RESID 127 (A): C 178.530 178.530 178.893 -0.363 RESID 127 (A): CA 53.847 53.847 54.076 -0.229 RESID 127 (A): CB 18.792 18.792 19.016 -0.224 RESID 127 (A): H 9.696 9.696 9.203 0.493 RESID 128 (S): N 112.064 112.064 112.955 -0.891 RESID 128 (S): HA 4.224 4.224 4.209 0.015 RESID 128 (S): C 175.000 175.000 175.524 -0.524 RESID 128 (S): CA 61.246 61.246 60.543 0.703 RESID 128 (S): CB 63.310 63.310 63.443 -0.133 RESID 128 (S): H 8.373 8.373 8.309 0.064 RESID 129 (E): N 119.468 119.468 118.557 0.911 RESID 129 (E): HA 4.400 4.400 4.436 -0.036 RESID 129 (E): C 175.947 175.947 175.959 -0.012 RESID 129 (E): CA 56.415 56.415 56.867 -0.452 RESID 129 (E): CB 31.730 31.730 32.004 -0.274 RESID 129 (E): H 7.267 7.267 7.596 -0.329 RESID 130 (N): N 115.968 115.968 118.413 -2.445 RESID 130 (N): HA 5.166 5.166 5.126 0.040 RESID 130 (N): C 172.000 172.000 174.002 -2.002 RESID 130 (N): CA 50.223 50.223 50.742 -0.519 RESID 130 (N): CB 39.666 39.666 39.857 -0.191 RESID 130 (N): H 8.072 8.072 8.255 -0.183 RESID 131 (P): HA 4.550 4.550 4.482 0.068 RESID 131 (P): C 176.400 176.400 176.139 0.261 RESID 131 (P): CA 63.500 63.500 63.848 -0.348 RESID 131 (P): CB 32.300 32.300 31.653 0.647 RESID 132 (E): N 119.000 119.000 118.576 0.424 RESID 132 (E): HA 5.020 5.020 4.847 0.173 RESID 132 (E): C 174.200 174.200 175.200 -1.000 RESID 132 (E): CA 53.000 53.000 52.995 0.005 RESID 132 (E): CB 29.700 29.700 29.360 0.340 RESID 132 (E): H 7.690 7.690 8.115 -0.425 RESID 133 (P): HA 4.000 4.000 4.216 -0.216 RESID 133 (P): C 177.391 177.391 178.086 -0.695 RESID 133 (P): CA 65.469 65.469 65.240 0.229 RESID 133 (P): CB 32.145 32.145 31.988 0.157 RESID 134 (E): N 122.846 122.846 118.101 4.745 RESID 134 (E): HA 5.220 5.220 4.252 0.968 RESID 134 (E): C 178.385 178.385 178.733 -0.348 RESID 134 (E): CA 57.592 57.592 59.295 -1.703 RESID 134 (E): CB 26.590 26.590 28.322 -1.732 RESID 134 (E): H 10.707 10.707 8.883 1.824 RESID 135 (T): N 113.016 113.016 111.336 1.680 RESID 135 (T): HA 4.182 4.182 4.268 -0.086 RESID 135 (T): C 176.460 176.460 175.516 0.944 RESID 135 (T): CA 64.752 64.752 64.755 -0.003 RESID 135 (T): CB 69.248 69.248 68.802 0.447 RESID 135 (T): H 8.168 8.168 8.277 -0.109 RESID 136 (E): N 118.978 118.978 121.465 -2.487 RESID 136 (E): HA 4.564 4.564 4.508 0.056 RESID 136 (E): C 178.370 178.370 178.553 -0.183 RESID 136 (E): CA 56.913 56.913 58.108 -1.195 RESID 136 (E): CB 32.100 32.100 30.810 1.290 RESID 136 (E): H 7.680 7.680 7.698 -0.018 RESID 137 (S): N 116.501 116.501 115.738 0.763 RESID 137 (S): HA 4.033 4.033 4.241 -0.208 RESID 137 (S): C 175.670 175.670 176.614 -0.944 RESID 137 (S): CA 62.330 62.330 61.880 0.450 RESID 137 (S): CB 61.380 61.380 63.191 -1.811 RESID 137 (S): H 8.824 8.824 8.401 0.423 RESID 138 (N): N 123.517 123.517 121.734 1.783 RESID 138 (N): HA 4.591 4.591 4.671 -0.080 RESID 138 (N): C 175.700 175.700 175.120 0.580 RESID 138 (N): CA 57.486 57.486 57.233 0.253 RESID 138 (N): CB 34.253 34.253 36.698 -2.445 RESID 138 (N): H 8.564 8.564 8.287 0.277 RESID 139 (P): HA 4.455 4.455 4.338 0.117 RESID 139 (P): C 180.033 180.033 178.846 1.187 RESID 139 (P): CA 65.610 65.610 65.291 0.319 RESID 139 (P): CB 30.536 30.536 31.335 -0.799 RESID 140 (W): N 119.700 119.700 121.636 -1.936 RESID 140 (W): HA 4.333 4.333 4.412 -0.079 RESID 140 (W): C 179.195 179.195 177.742 1.453 RESID 140 (W): CA 62.180 62.180 62.190 -0.010 RESID 140 (W): CB 30.751 30.751 29.561 1.190 RESID 140 (W): H 7.057 7.057 7.618 -0.561 RESID 141 (V): N 122.879 122.879 119.772 3.107 RESID 141 (V): HA 3.736 3.736 3.745 -0.009 RESID 141 (V): C 177.416 177.416 178.639 -1.223 RESID 141 (V): CA 66.716 66.716 67.579 -0.863 RESID 141 (V): CB 31.432 31.432 31.544 -0.112 RESID 141 (V): H 9.629 9.629 8.818 0.811 RESID 142 (E): N 119.965 119.965 119.597 0.368 RESID 142 (E): HA 3.732 3.732 4.094 -0.362 RESID 142 (E): C 178.800 178.800 178.432 0.368 RESID 142 (E): CA 59.332 59.332 59.143 0.189 RESID 142 (E): CB 29.560 29.560 29.564 -0.004 RESID 142 (E): H 8.551 8.551 8.390 0.161 RESID 143 (H): N 115.364 115.364 119.470 -4.106 RESID 143 (H): HA 4.290 4.290 4.358 -0.068 RESID 143 (H): C 177.840 177.840 176.643 1.197 RESID 143 (H): CA 59.363 59.363 59.087 0.277 RESID 143 (H): CB 29.362 29.362 30.195 -0.833 RESID 143 (H): H 7.380 7.380 7.727 -0.347 RESID 144 (W): N 126.680 126.680 121.732 4.948 RESID 144 (W): HA 3.334 3.334 3.765 -0.431 RESID 144 (W): C 178.200 178.200 178.484 -0.284 RESID 144 (W): CA 62.960 62.960 60.816 2.143 RESID 144 (W): CB 28.525 28.525 28.451 0.074 RESID 144 (W): H 9.215 9.215 8.581 0.634 RESID 145 (G): N 100.130 100.130 105.372 -5.242 RESID 145 (G): C 177.391 177.391 175.379 2.012 RESID 145 (G): CA 46.760 46.760 47.258 -0.498 RESID 145 (G): H 8.834 8.834 8.622 0.212 RESID 146 (T): N 110.831 110.831 114.071 -3.240 RESID 146 (T): HA 4.319 4.319 4.014 0.305 RESID 146 (T): C 175.574 175.574 175.327 0.247 RESID 146 (T): CA 63.260 63.260 64.336 -1.076 RESID 146 (T): CB 69.660 69.660 68.444 1.216 RESID 146 (T): H 7.594 7.594 7.491 0.103 RESID 147 (L): N 120.678 120.678 119.248 1.430 RESID 147 (L): HA 4.058 4.058 4.110 -0.052 RESID 147 (L): C 177.176 177.176 176.036 1.140 RESID 147 (L): CA 54.314 54.314 55.533 -1.219 RESID 147 (L): CB 41.228 41.228 41.030 0.198 RESID 147 (L): H 7.458 7.458 7.489 -0.031 RESID 148 (L): N 117.062 117.062 118.178 -1.116 RESID 148 (L): HA 3.718 3.718 3.783 -0.065 RESID 148 (L): C 175.570 175.570 177.207 -1.637 RESID 148 (L): CA 53.951 53.951 54.546 -0.595 RESID 148 (L): CB 39.600 39.600 40.439 -0.839 RESID 148 (L): H 6.482 6.482 6.928 -0.446 N HA C CA CB H RESID 3 (E): 0.571 0.089 -0.367 0.525 -1.058 0.086 RESID 4 (I): -4.241 0.345 0.408 -0.430 3.337 -0.087 RESID 5 (G): 4.292 ----- -1.694 0.207 ----- 0.132 RESID 6 (I): 0.543 0.091 -0.576 -0.691 -1.823 -0.177 RESID 7 (F): -0.107 -0.588 -0.302 2.053 0.605 -0.650 RESID 8 (V): 2.590 -0.166 0.052 1.340 0.539 0.753 RESID 9 (G): -2.053 ----- 1.091 0.801 ----- 0.251 RESID 12 (Y): ----- -0.326 -0.092 1.689 0.890 ----- RESID 13 (G): 0.010 ----- 0.038 -0.553 ----- -0.243 RESID 17 (L): ----- -0.288 1.939 2.757 -1.468 ----- RESID 18 (V): -3.714 -0.357 0.883 0.738 0.028 -0.541 RESID 19 (A): -0.315 -0.278 -1.057 0.318 2.283 -0.347 RESID 20 (E): 0.418 -0.035 2.013 0.514 0.009 0.689 RESID 21 (E): 1.090 -0.009 0.572 0.049 0.244 0.540 RESID 22 (A): -1.185 -0.024 -0.573 -0.885 -0.542 -0.345 RESID 23 (E): -0.237 -0.590 -0.271 0.574 -0.702 -0.044 RESID 24 (A): 0.387 -0.078 1.240 0.388 -0.658 -0.255 RESID 25 (I): 1.284 0.000 0.553 -1.074 0.787 -0.755 RESID 26 (L): -1.068 -0.007 0.120 -0.367 -0.199 -0.105 RESID 27 (T): 1.664 0.231 2.833 -0.573 0.105 0.336 RESID 28 (A): 3.706 0.038 0.211 0.776 -0.591 0.063 RESID 29 (Q): -0.976 -0.003 -0.317 -0.546 -0.369 -0.697 RESID 30 (G): 0.258 ----- 1.214 0.071 ----- 0.253 RESID 31 (H): 1.589 -0.085 -0.603 1.817 0.472 -0.513 RESID 32 (K): -1.061 0.224 -0.863 -0.147 2.510 -0.185 RESID 33 (A): 3.718 0.382 -1.470 -1.033 1.558 0.735 RESID 34 (T): -1.774 -0.319 -2.037 0.402 -0.648 -1.016 RESID 35 (V): 2.328 -0.071 -0.576 -0.314 0.768 -0.314 RESID 36 (F): 0.627 -0.098 0.090 0.951 -0.291 0.002 RESID 37 (E): -0.597 0.029 -0.067 -0.290 0.537 -0.197 RESID 38 (D): -2.102 0.400 -0.655 0.390 -0.087 0.819 RESID 39 (P): ----- 0.062 -0.089 -0.086 1.437 ----- RESID 40 (E): -1.990 0.083 -0.612 -0.105 2.069 0.180 RESID 41 (L): 0.117 -0.357 1.182 0.941 -0.055 0.502 RESID 42 (S): -3.283 -0.234 1.123 0.800 -0.748 -0.114 RESID 43 (D): -0.808 -0.216 -0.104 1.020 1.700 -0.386 RESID 44 (W): -2.672 -0.381 -0.495 0.916 -0.386 0.022 RESID 45 (L): -6.805 0.107 0.517 -0.652 -0.088 -0.769 RESID 46 (P): ----- 0.204 -0.160 0.257 0.464 ----- RESID 47 (Y): -1.256 -0.566 -1.786 1.974 0.125 0.002 RESID 48 (Q): -3.412 0.018 -1.691 -0.345 2.272 -0.212 RESID 49 (D): 2.729 0.035 0.448 -1.924 -0.191 -0.573 RESID 50 (K): 4.471 0.408 -1.557 -0.186 -1.975 0.336 RESID 51 (Y): 2.520 0.212 -0.472 0.963 1.350 -0.248 RESID 52 (V): -1.725 0.414 -0.194 -1.561 0.906 0.339 RESID 53 (L): 0.548 -0.216 0.697 -1.371 -1.130 -0.037 RESID 54 (V): 0.143 -0.185 -0.292 0.745 -0.151 -0.439 RESID 55 (V): -1.871 0.350 0.425 -1.221 -0.278 -0.376 RESID 56 (T): -5.543 0.421 -0.079 -1.484 0.382 -0.285 RESID 57 (S): ----- -0.002 ----- 1.143 -1.300 -0.674 RESID 58 (T): ----- ----- ----- ----- ----- -0.875 RESID 59 (T): ----- 0.784 ----- -3.723 4.012 1.700 RESID 60 (G): ----- ----- ----- 1.710 ----- ----- RESID 61 (Q): ----- 0.198 -0.204 -0.439 2.604 ----- RESID 62 (G): -0.103 ----- -0.725 0.760 ----- -0.080 RESID 63 (D): -0.446 0.052 ----- 0.565 0.141 -0.698 RESID 64 (L): ----- -0.164 ----- 1.401 -1.575 0.374 RESID 65 (P): ----- -0.187 ----- -0.273 -0.094 ----- RESID 66 (D): -1.459 -0.111 ----- 1.369 -0.004 -0.043 RESID 67 (S): ----- 0.039 0.536 0.049 -0.238 ----- RESID 68 (I): -0.120 0.648 -1.857 -0.424 3.549 0.313 RESID 69 (V): 2.307 -0.019 -0.715 -0.673 1.335 -0.972 RESID 70 (P): ----- -0.025 1.710 0.521 -0.541 ----- RESID 71 (L): -1.216 -0.122 -1.621 0.062 -0.172 0.148 RESID 72 (F): 0.157 -0.142 -1.162 0.198 0.973 -0.637 RESID 73 (Q): -0.781 -0.232 -0.823 -0.631 0.016 0.414 RESID 74 (G): -1.099 ----- -0.507 0.489 ----- -0.116 RESID 75 (I): 0.884 -0.301 1.592 0.438 0.536 0.091 RESID 76 (K): 1.076 -0.475 -0.294 0.530 0.406 0.260 RESID 77 (D): -2.396 -0.108 0.972 0.420 -0.604 0.317 RESID 78 (S): -3.094 0.290 -0.173 -0.009 0.459 0.297 RESID 79 (L): 0.093 0.361 -2.857 -2.461 -2.956 -0.498 RESID 80 (G): 1.849 ----- 0.082 -0.332 ----- -0.816 RESID 81 (F): 1.203 0.351 1.890 -0.119 -1.286 0.682 RESID 82 (Q): 3.968 0.141 -1.223 1.864 2.113 2.090 RESID 83 (P): ----- 0.062 1.430 -0.998 -0.494 ----- RESID 84 (N): 1.253 -0.066 -0.305 -0.507 -0.892 0.496 RESID 85 (L): 1.745 -0.458 0.454 1.250 -1.117 -0.438 RESID 86 (R): 4.901 0.670 0.883 0.077 -1.440 -0.526 RESID 87 (Y): -1.944 1.163 -0.253 -1.308 3.369 0.599 RESID 88 (G): 2.132 ----- 1.347 1.072 ----- 0.310 RESID 89 (V): -0.510 0.316 -0.819 0.346 1.079 -0.743 RESID 90 (I): -1.097 0.109 -0.398 0.536 0.655 -0.147 RESID 91 (A): -0.913 -0.078 -1.738 -0.641 1.109 0.421 RESID 92 (L): ----- -0.158 0.504 0.835 -2.632 ----- RESID 93 (G): 2.156 ----- 0.185 -0.177 ----- -0.281 RESID 94 (D): -2.085 -0.148 0.012 1.235 0.380 -0.299 RESID 95 (S): 1.099 -0.192 -0.294 0.669 -0.901 -0.619 RESID 96 (S): 2.138 -0.037 -1.423 0.415 -0.406 0.814 RESID 97 (Y): -0.033 0.405 -1.505 -2.806 0.922 -0.263 RESID 98 (V): -5.420 0.259 -0.617 -2.204 1.107 -0.591 RESID 99 (N): 1.086 -0.422 -1.843 0.159 -1.200 0.059 RESID 100 (F): -2.531 0.410 -0.723 -3.829 0.952 -0.136 RESID 101 (C): ----- -0.652 ----- 6.809 -1.461 1.234 RESID 102 (N): ----- -0.145 ----- -0.663 0.780 -0.367 RESID 103 (G): ----- ----- -0.132 0.197 ----- ----- RESID 104 (G): -2.889 ----- -1.540 1.314 ----- -0.535 RESID 105 (K): -1.736 -0.052 0.788 0.416 -0.371 0.261 RESID 106 (Q): 0.974 0.018 0.836 -0.274 0.222 0.070 RESID 107 (F): 4.103 -0.132 0.477 0.422 0.571 0.275 RESID 108 (D): -3.485 -0.273 -1.231 0.964 2.940 -0.094 RESID 109 (A): -4.183 -0.088 0.576 0.297 -0.256 0.150 RESID 110 (L): 0.033 0.014 -1.229 0.073 0.662 0.357 RESID 111 (L): -0.145 -0.368 0.343 0.502 -2.616 0.219 RESID 112 (Q): 2.457 0.015 3.224 1.327 0.904 0.824 RESID 113 (E): 5.197 0.022 0.775 1.045 -0.302 0.382 RESID 114 (Q): -1.447 0.202 -2.430 -0.977 -5.157 -0.116 RESID 115 (S): -0.606 -0.271 -1.564 1.901 -3.210 -0.218 RESID 116 (A): -4.868 0.530 0.215 -0.782 1.130 0.253 RESID 117 (Q): -1.420 0.126 -1.973 -1.077 0.127 -0.047 RESID 118 (R): 6.795 -1.823 1.326 1.300 -2.487 0.073 RESID 119 (V): 7.743 -0.249 0.692 1.157 -1.352 0.659 RESID 120 (G): 0.023 ----- -0.808 -1.611 ----- 0.108 RESID 121 (E): -1.494 -0.178 1.025 -0.388 -1.206 -0.119 RESID 122 (M): 0.417 -0.446 0.047 1.677 1.115 0.296 RESID 123 (L): 6.397 -0.094 -1.073 0.350 -1.817 0.228 RESID 124 (L): 0.963 0.293 0.207 0.408 -1.246 0.126 RESID 125 (I): -0.760 -0.073 -0.431 0.250 -0.720 0.335 RESID 126 (D): -1.384 -0.382 0.195 -0.345 -0.707 0.492 RESID 127 (A): -0.440 -0.212 -0.363 -0.229 -0.224 0.493 RESID 128 (S): -0.891 0.015 -0.524 0.703 -0.133 0.064 RESID 129 (E): 0.911 -0.036 -0.012 -0.452 -0.274 -0.329 RESID 130 (N): -2.445 0.040 -2.002 -0.519 -0.191 -0.183 RESID 131 (P): ----- 0.068 0.261 -0.348 0.647 ----- RESID 132 (E): 0.424 0.173 -1.000 0.005 0.340 -0.425 RESID 133 (P): ----- -0.216 -0.695 0.229 0.157 ----- RESID 134 (E): 4.745 0.968 -0.348 -1.703 -1.732 1.824 RESID 135 (T): 1.680 -0.086 0.944 -0.003 0.447 -0.109 RESID 136 (E): -2.487 0.056 -0.183 -1.195 1.290 -0.018 RESID 137 (S): 0.763 -0.208 -0.944 0.450 -1.811 0.423 RESID 138 (N): 1.783 -0.080 0.580 0.253 -2.445 0.277 RESID 139 (P): ----- 0.117 1.187 0.319 -0.799 ----- RESID 140 (W): -1.936 -0.079 1.453 -0.010 1.190 -0.561 RESID 141 (V): 3.107 -0.009 -1.223 -0.863 -0.112 0.811 RESID 142 (E): 0.368 -0.362 0.368 0.189 -0.004 0.161 RESID 143 (H): -4.106 -0.068 1.197 0.277 -0.833 -0.347 RESID 144 (W): 4.948 -0.431 -0.284 2.143 0.074 0.634 RESID 145 (G): -5.242 ----- 2.012 -0.498 ----- 0.212 RESID 146 (T): -3.240 0.305 0.247 -1.076 1.216 0.103 RESID 147 (L): 1.430 -0.052 1.140 -1.219 0.198 -0.031 RESID 148 (L): -1.116 -0.065 -1.637 -0.595 -0.839 -0.446 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 120 Average Difference: 0.012 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 154 Average Difference: 0.009 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 132 Average Difference: 0.115 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 141 Average Difference: -0.101 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 127 Average Difference: 0.001 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 126 Average Difference: -0.027 +/- 0.526 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.629 -0.400 RESID 2 (A): C 173.315 173.315 174.698 -1.383 RESID 2 (A): CA 51.580 51.580 51.439 0.141 RESID 2 (A): CB 20.223 20.223 22.315 -2.092 RESID 3 (E): N 121.874 121.874 120.106 1.768 RESID 3 (E): HA 5.274 5.274 5.378 -0.104 RESID 3 (E): C 174.545 174.545 175.154 -0.609 RESID 3 (E): CA 55.850 55.850 55.331 0.519 RESID 3 (E): CB 31.720 31.720 32.267 -0.547 RESID 3 (E): H 8.696 8.696 8.437 0.259 RESID 4 (I): N 120.672 120.672 125.429 -4.757 RESID 4 (I): HA 5.109 5.109 4.751 0.358 RESID 4 (I): C 175.463 175.463 174.972 0.491 RESID 4 (I): CA 59.833 59.833 60.171 -0.338 RESID 4 (I): CB 43.670 43.670 40.152 3.518 RESID 4 (I): H 8.860 8.860 9.090 -0.230 RESID 5 (G): N 119.310 119.310 115.042 4.268 RESID 5 (G): C 171.260 171.260 172.947 -1.687 RESID 5 (G): CA 43.820 43.820 43.586 0.234 RESID 5 (G): H 8.469 8.469 8.378 0.091 RESID 6 (I): N 126.915 126.915 126.356 0.559 RESID 6 (I): HA 5.190 5.190 5.044 0.146 RESID 6 (I): C 173.901 173.901 174.441 -0.540 RESID 6 (I): CA 60.000 60.000 60.706 -0.706 RESID 6 (I): CB 38.000 38.000 39.646 -1.646 RESID 6 (I): H 9.056 9.056 9.174 -0.118 RESID 7 (F): N 127.354 127.354 127.708 -0.354 RESID 7 (F): HA 4.512 4.512 5.277 -0.765 RESID 7 (F): C 174.230 174.230 174.348 -0.118 RESID 7 (F): CA 58.410 58.410 56.487 1.923 RESID 7 (F): CB 41.728 41.728 41.277 0.451 RESID 7 (F): H 8.960 8.960 9.587 -0.627 RESID 8 (V): N 127.270 127.270 125.168 2.102 RESID 8 (V): HA 5.060 5.060 5.322 -0.263 RESID 8 (V): C 175.450 175.450 174.348 1.102 RESID 8 (V): CA 61.200 61.200 59.652 1.548 RESID 8 (V): CB 34.437 34.437 34.865 -0.428 RESID 8 (V): H 8.581 8.581 8.060 0.521 RESID 9 (G): N 115.000 115.000 116.447 -1.447 RESID 9 (G): C 173.150 173.150 172.231 0.919 RESID 9 (G): CA 45.000 45.000 44.343 0.658 RESID 9 (G): H 9.393 9.393 8.929 0.464 RESID 12 (Y): HA 4.695 4.695 4.672 0.023 RESID 12 (Y): C 176.560 176.560 175.002 1.558 RESID 12 (Y): CA 57.750 57.750 57.965 -0.215 RESID 12 (Y): CB 38.000 38.000 40.963 -2.963 RESID 13 (G): N 109.870 109.870 115.875 -6.005 RESID 13 (G): C 175.930 175.930 173.961 1.969 RESID 13 (G): CA 46.000 46.000 44.666 1.334 RESID 13 (G): H 8.500 8.500 7.644 0.856 RESID 17 (L): HA 4.230 4.230 4.163 0.067 RESID 17 (L): C 179.210 179.210 178.476 0.734 RESID 17 (L): CA 58.400 58.400 57.912 0.488 RESID 17 (L): CB 41.300 41.300 41.480 -0.180 RESID 18 (V): N 117.231 117.231 117.995 -0.764 RESID 18 (V): HA 3.323 3.323 3.630 -0.307 RESID 18 (V): C 178.460 178.460 177.941 0.519 RESID 18 (V): CA 66.866 66.866 66.550 0.316 RESID 18 (V): CB 31.460 31.460 30.962 0.498 RESID 18 (V): H 7.645 7.645 7.655 -0.010 RESID 19 (A): N 121.820 121.820 121.635 0.185 RESID 19 (A): HA 3.816 3.816 3.982 -0.166 RESID 19 (A): C 178.180 178.180 179.489 -1.309 RESID 19 (A): CA 55.576 55.576 55.544 0.032 RESID 19 (A): CB 20.000 20.000 18.024 1.976 RESID 19 (A): H 8.010 8.010 7.748 0.262 RESID 20 (E): N 118.960 118.960 118.326 0.634 RESID 20 (E): HA 4.016 4.016 3.978 0.038 RESID 20 (E): C 180.950 180.950 179.404 1.546 RESID 20 (E): CA 59.666 59.666 59.331 0.335 RESID 20 (E): CB 29.300 29.300 29.268 0.032 RESID 20 (E): H 8.700 8.700 7.921 0.779 RESID 21 (E): N 121.371 121.371 119.702 1.669 RESID 21 (E): HA 4.044 4.044 4.129 -0.085 RESID 21 (E): C 179.419 179.419 178.866 0.553 RESID 21 (E): CA 59.310 59.310 59.168 0.142 RESID 21 (E): CB 29.561 29.561 29.367 0.194 RESID 21 (E): H 8.632 8.632 7.902 0.730 RESID 22 (A): N 121.329 121.329 122.982 -1.653 RESID 22 (A): HA 4.058 4.058 4.080 -0.022 RESID 22 (A): C 178.823 178.823 179.388 -0.565 RESID 22 (A): CA 54.677 54.677 55.616 -0.939 RESID 22 (A): CB 17.643 17.643 18.161 -0.518 RESID 22 (A): H 8.182 8.182 8.603 -0.421 RESID 23 (E): N 119.035 119.035 119.120 -0.085 RESID 23 (E): HA 3.404 3.404 3.992 -0.588 RESID 23 (E): C 178.375 178.375 178.544 -0.169 RESID 23 (E): CA 60.308 60.308 59.741 0.567 RESID 23 (E): CB 28.930 28.930 29.619 -0.689 RESID 23 (E): H 8.387 8.387 8.459 -0.072 RESID 24 (A): N 122.207 122.207 121.918 0.289 RESID 24 (A): HA 4.030 4.030 4.110 -0.080 RESID 24 (A): C 181.132 181.132 179.862 1.270 RESID 24 (A): CA 55.487 55.487 55.102 0.385 RESID 24 (A): CB 18.000 18.000 18.639 -0.639 RESID 24 (A): H 7.535 7.535 7.541 -0.006 RESID 25 (I): N 121.059 121.059 120.146 0.913 RESID 25 (I): HA 3.664 3.664 3.736 -0.072 RESID 25 (I): C 178.419 178.419 177.947 0.472 RESID 25 (I): CA 65.108 65.108 65.990 -0.882 RESID 25 (I): CB 38.963 38.963 38.135 0.828 RESID 25 (I): H 7.800 7.800 8.584 -0.784 RESID 26 (L): N 119.307 119.307 120.555 -1.248 RESID 26 (L): HA 4.176 4.176 4.175 0.001 RESID 26 (L): C 179.863 179.863 179.665 0.198 RESID 26 (L): CA 57.946 57.946 58.299 -0.353 RESID 26 (L): CB 41.140 41.140 41.227 -0.087 RESID 26 (L): H 8.509 8.509 8.589 -0.080 RESID 27 (T): N 117.830 117.830 116.271 1.559 RESID 27 (T): HA 4.524 4.524 4.336 0.188 RESID 27 (T): C 179.027 179.027 176.272 2.755 RESID 27 (T): CA 66.000 66.000 66.616 -0.616 RESID 27 (T): CB 68.600 68.600 68.546 0.054 RESID 27 (T): H 8.796 8.796 8.386 0.410 RESID 28 (A): N 126.313 126.313 122.231 4.082 RESID 28 (A): HA 4.205 4.205 4.160 0.045 RESID 28 (A): C 179.360 179.360 179.715 -0.355 RESID 28 (A): CA 55.000 55.000 54.328 0.672 RESID 28 (A): CB 17.650 17.650 18.299 -0.649 RESID 28 (A): H 7.832 7.832 7.913 -0.081 RESID 29 (Q): N 115.527 115.527 115.245 0.282 RESID 29 (Q): HA 4.127 4.127 4.160 -0.033 RESID 29 (Q): C 176.547 176.547 177.053 -0.506 RESID 29 (Q): CA 56.563 56.563 57.082 -0.519 RESID 29 (Q): CB 29.410 29.410 29.655 -0.245 RESID 29 (Q): H 7.353 7.353 8.405 -1.052 RESID 30 (G): N 105.961 105.961 105.901 0.060 RESID 30 (G): C 174.785 174.785 172.979 1.806 RESID 30 (G): CA 44.500 44.500 44.644 -0.144 RESID 30 (G): H 7.923 7.923 7.610 0.313 RESID 31 (H): N 119.471 119.471 116.884 2.587 RESID 31 (H): HA 4.835 4.835 4.945 -0.110 RESID 31 (H): C 174.665 174.665 173.216 1.449 RESID 31 (H): CA 55.842 55.842 54.405 1.437 RESID 31 (H): CB 32.000 32.000 32.864 -0.864 RESID 31 (H): H 7.558 7.558 8.133 -0.575 RESID 32 (K): N 121.854 121.854 122.106 -0.252 RESID 32 (K): HA 4.723 4.723 4.527 0.196 RESID 32 (K): C 174.466 174.466 174.819 -0.353 RESID 32 (K): CA 54.865 54.865 54.687 0.178 RESID 32 (K): CB 32.960 32.960 31.625 1.335 RESID 32 (K): H 8.665 8.665 8.756 -0.091 RESID 33 (A): N 130.188 130.188 129.148 1.040 RESID 33 (A): HA 5.818 5.818 5.597 0.221 RESID 33 (A): C 175.567 175.567 176.928 -1.361 RESID 33 (A): CA 49.976 49.976 50.667 -0.691 RESID 33 (A): CB 22.297 22.297 21.116 1.181 RESID 33 (A): H 8.837 8.837 7.917 0.920 RESID 34 (T): N 117.164 117.164 118.166 -1.002 RESID 34 (T): HA 4.359 4.359 4.709 -0.350 RESID 34 (T): C 171.315 171.315 173.472 -2.157 RESID 34 (T): CA 61.840 61.840 61.551 0.289 RESID 34 (T): CB 71.800 71.800 72.563 -0.763 RESID 34 (T): H 7.826 7.826 8.837 -1.011 RESID 35 (V): N 126.650 126.650 124.562 2.088 RESID 35 (V): HA 4.183 4.183 4.257 -0.074 RESID 35 (V): C 174.675 174.675 175.011 -0.336 RESID 35 (V): CA 61.928 61.928 61.936 -0.008 RESID 35 (V): CB 32.650 32.650 32.604 0.046 RESID 35 (V): H 8.496 8.496 8.610 -0.114 RESID 36 (F): N 127.630 127.630 126.723 0.907 RESID 36 (F): HA 4.551 4.551 4.715 -0.164 RESID 36 (F): C 174.347 174.347 174.311 0.036 RESID 36 (F): CA 57.482 57.482 56.457 1.025 RESID 36 (F): CB 40.165 40.165 40.612 -0.447 RESID 36 (F): H 9.164 9.164 9.111 0.053 RESID 37 (E): N 123.516 123.516 123.801 -0.285 RESID 37 (E): HA 4.470 4.470 4.425 0.045 RESID 37 (E): C 175.954 175.954 176.232 -0.278 RESID 37 (E): CA 55.719 55.719 55.951 -0.232 RESID 37 (E): CB 31.460 31.460 30.863 0.597 RESID 37 (E): H 8.455 8.455 8.671 -0.216 RESID 38 (D): N 120.395 120.395 122.230 -1.835 RESID 38 (D): HA 4.833 4.833 4.391 0.442 RESID 38 (D): C 173.920 173.920 174.633 -0.713 RESID 38 (D): CA 54.477 54.477 54.226 0.251 RESID 38 (D): CB 40.604 40.604 40.756 -0.152 RESID 38 (D): H 9.602 9.602 8.689 0.913 RESID 39 (P): HA 4.680 4.680 4.615 0.065 RESID 39 (P): C 176.274 176.274 176.400 -0.126 RESID 39 (P): CA 62.984 62.984 63.116 -0.132 RESID 39 (P): CB 34.400 34.400 33.020 1.380 RESID 40 (E): N 119.026 119.026 120.487 -1.461 RESID 40 (E): HA 4.728 4.728 4.642 0.086 RESID 40 (E): C 177.827 177.827 178.454 -0.627 RESID 40 (E): CA 53.970 53.970 54.117 -0.147 RESID 40 (E): CB 33.400 33.400 31.268 2.132 RESID 40 (E): H 9.178 9.178 8.949 0.229 RESID 41 (L): N 123.708 123.708 123.698 0.010 RESID 41 (L): HA 3.894 3.894 4.251 -0.357 RESID 41 (L): C 178.730 178.730 177.543 1.187 RESID 41 (L): CA 58.407 58.407 57.481 0.926 RESID 41 (L): CB 41.653 41.653 41.714 -0.061 RESID 41 (L): H 9.160 9.160 8.659 0.501 RESID 42 (S): N 110.500 110.500 113.820 -3.320 RESID 42 (S): HA 4.010 4.010 4.243 -0.233 RESID 42 (S): C 176.300 176.300 175.183 1.117 RESID 42 (S): CA 61.600 61.600 60.813 0.787 RESID 42 (S): CB 62.140 62.140 62.886 -0.746 RESID 42 (S): H 8.415 8.415 8.531 -0.116 RESID 43 (D): N 119.770 119.770 120.763 -0.993 RESID 43 (D): HA 4.457 4.457 4.632 -0.175 RESID 43 (D): C 176.150 176.150 176.283 -0.133 RESID 43 (D): CA 56.750 56.750 55.727 1.023 RESID 43 (D): CB 42.700 42.700 40.937 1.764 RESID 43 (D): H 7.690 7.690 8.064 -0.374 RESID 44 (W): N 118.500 118.500 121.177 -2.677 RESID 44 (W): HA 4.210 4.210 4.506 -0.296 RESID 44 (W): C 177.150 177.150 177.660 -0.510 RESID 44 (W): CA 59.387 59.387 58.388 0.999 RESID 44 (W): CB 30.310 30.310 30.428 -0.118 RESID 44 (W): H 7.464 7.464 7.327 0.137 RESID 45 (L): N 114.100 114.100 120.709 -6.609 RESID 45 (L): HA 4.175 4.175 4.054 0.121 RESID 45 (L): C 176.300 176.300 175.790 0.510 RESID 45 (L): CA 59.560 59.560 60.175 -0.615 RESID 45 (L): CB 39.220 39.220 39.374 -0.154 RESID 45 (L): H 7.550 7.550 8.321 -0.771 RESID 46 (P): HA 4.380 4.380 4.170 0.210 RESID 46 (P): C 176.799 176.799 176.874 -0.075 RESID 46 (P): CA 65.287 65.287 64.789 0.498 RESID 46 (P): CB 31.600 31.600 31.258 0.342 RESID 47 (Y): N 113.790 113.790 114.278 -0.488 RESID 47 (Y): HA 4.120 4.120 4.591 -0.471 RESID 47 (Y): C 175.730 175.730 177.668 -1.938 RESID 47 (Y): CA 59.200 59.200 57.236 1.964 RESID 47 (Y): CB 38.016 38.016 37.824 0.192 RESID 47 (Y): H 8.291 8.291 8.061 0.230 RESID 48 (Q): N 116.524 116.524 120.038 -3.514 RESID 48 (Q): HA 3.885 3.885 3.946 -0.061 RESID 48 (Q): C 174.381 174.381 175.970 -1.589 RESID 48 (Q): CA 59.826 59.826 59.599 0.227 RESID 48 (Q): CB 31.000 31.000 28.749 2.251 RESID 48 (Q): H 7.300 7.300 7.531 -0.231 RESID 49 (D): N 114.657 114.657 112.342 2.315 RESID 49 (D): HA 4.687 4.687 4.615 0.072 RESID 49 (D): C 176.307 176.307 175.912 0.395 RESID 49 (D): CA 51.735 51.735 54.009 -2.274 RESID 49 (D): CB 40.200 40.200 40.861 -0.661 RESID 49 (D): H 7.854 7.854 8.414 -0.560 RESID 50 (K): N 123.514 123.514 119.515 3.999 RESID 50 (K): HA 4.590 4.590 4.548 0.042 RESID 50 (K): C 172.964 172.964 175.286 -2.322 RESID 50 (K): CA 54.693 54.693 54.639 0.054 RESID 50 (K): CB 33.500 33.500 34.785 -1.285 RESID 50 (K): H 7.833 7.833 7.441 0.392 RESID 51 (Y): N 118.375 118.375 115.624 2.751 RESID 51 (Y): HA 6.055 6.055 5.708 0.347 RESID 51 (Y): C 175.875 175.875 176.473 -0.598 RESID 51 (Y): CA 56.421 56.421 55.463 0.958 RESID 51 (Y): CB 42.477 42.477 40.759 1.718 RESID 51 (Y): H 7.745 7.745 8.113 -0.368 RESID 52 (V): N 112.527 112.527 114.239 -1.712 RESID 52 (V): HA 5.500 5.500 5.051 0.449 RESID 52 (V): C 173.910 173.910 174.201 -0.291 RESID 52 (V): CA 58.696 58.696 60.202 -1.506 RESID 52 (V): CB 36.492 36.492 35.566 0.926 RESID 52 (V): H 8.673 8.673 8.320 0.353 RESID 53 (L): N 124.294 124.294 124.282 0.012 RESID 53 (L): HA 4.900 4.900 5.157 -0.257 RESID 53 (L): C 175.070 175.070 174.393 0.677 RESID 53 (L): CA 52.566 52.566 53.711 -1.145 RESID 53 (L): CB 45.230 45.230 46.507 -1.277 RESID 53 (L): H 9.137 9.137 9.201 -0.064 RESID 54 (V): N 127.850 127.850 128.331 -0.481 RESID 54 (V): HA 4.510 4.510 4.710 -0.200 RESID 54 (V): C 174.030 174.030 174.385 -0.355 RESID 54 (V): CA 61.825 61.825 61.703 0.123 RESID 54 (V): CB 32.691 32.691 33.043 -0.352 RESID 54 (V): H 8.619 8.619 9.052 -0.433 RESID 55 (V): N 127.181 127.181 128.881 -1.700 RESID 55 (V): HA 5.085 5.085 4.858 0.227 RESID 55 (V): C 174.942 174.942 174.636 0.306 RESID 55 (V): CA 60.069 60.069 60.472 -0.403 RESID 55 (V): CB 33.222 33.222 32.616 0.606 RESID 55 (V): H 8.578 8.578 8.835 -0.257 RESID 56 (T): N 117.420 117.420 123.396 -5.976 RESID 56 (T): HA 5.590 5.590 5.213 0.377 RESID 56 (T): C 172.640 172.640 173.140 -0.500 RESID 56 (T): CA 59.359 59.359 60.884 -1.525 RESID 56 (T): CB 70.715 70.715 70.871 -0.156 RESID 56 (T): H 8.710 8.710 9.121 -0.411 RESID 57 (S): HA 5.250 5.250 5.313 -0.063 RESID 57 (S): CA 57.730 57.730 57.308 0.422 RESID 57 (S): CB 64.500 64.500 65.458 -0.958 RESID 57 (S): H 8.075 8.075 8.910 -0.835 RESID 58 (T): H 7.900 7.900 8.672 -0.772 RESID 59 (T): HA 4.900 4.900 4.018 0.882 RESID 59 (T): CA 61.200 61.200 66.203 -5.003 RESID 59 (T): CB 73.400 73.400 69.125 4.275 RESID 59 (T): H 9.230 9.230 7.518 1.712 RESID 60 (G): CA 46.500 46.500 45.629 0.871 RESID 61 (Q): HA 4.406 4.406 4.069 0.337 RESID 61 (Q): C 175.950 175.950 176.498 -0.548 RESID 61 (Q): CA 55.350 55.350 57.218 -1.868 RESID 61 (Q): CB 29.160 29.160 28.759 0.401 RESID 62 (G): N 108.420 108.420 105.284 3.136 RESID 62 (G): C 173.134 173.134 173.197 -0.063 RESID 62 (G): CA 45.784 45.784 44.584 1.200 RESID 62 (G): H 8.073 8.073 8.034 0.039 RESID 63 (D): N 118.400 118.400 120.312 -1.912 RESID 63 (D): HA 4.780 4.780 4.791 -0.011 RESID 63 (D): CA 53.296 53.296 53.606 -0.310 RESID 63 (D): CB 42.740 42.740 43.078 -0.338 RESID 63 (D): H 7.248 7.248 7.909 -0.661 RESID 64 (L): HA 4.400 4.400 4.297 0.103 RESID 64 (L): CA 53.150 53.150 52.945 0.205 RESID 64 (L): CB 41.687 41.687 41.817 -0.130 RESID 64 (L): H 8.445 8.445 8.135 0.310 RESID 65 (P): HA 4.293 4.293 4.650 -0.357 RESID 65 (P): CA 62.344 62.344 61.896 0.448 RESID 65 (P): CB 32.480 32.480 32.853 -0.373 RESID 66 (D): N 121.200 121.200 120.430 0.770 RESID 66 (D): HA 4.260 4.260 4.391 -0.131 RESID 66 (D): CA 57.630 57.630 56.783 0.847 RESID 66 (D): CB 40.800 40.800 40.438 0.362 RESID 66 (D): H 8.605 8.605 8.795 -0.190 RESID 67 (S): HA 4.292 4.292 4.415 -0.123 RESID 67 (S): C 175.650 175.650 175.411 0.239 RESID 67 (S): CA 60.500 60.500 60.502 -0.002 RESID 67 (S): CB 63.530 63.530 63.978 -0.448 RESID 68 (I): N 120.550 120.550 119.529 1.021 RESID 68 (I): HA 5.110 5.110 4.397 0.713 RESID 68 (I): C 174.713 174.713 176.343 -1.630 RESID 68 (I): CA 60.400 60.400 60.963 -0.563 RESID 68 (I): CB 43.240 43.240 38.872 4.368 RESID 68 (I): H 7.870 7.870 7.745 0.125 RESID 69 (V): N 125.740 125.740 123.747 1.993 RESID 69 (V): HA 3.745 3.745 3.743 0.002 RESID 69 (V): C 174.500 174.500 174.786 -0.286 RESID 69 (V): CA 68.550 68.550 69.577 -1.027 RESID 69 (V): CB 30.130 30.130 29.134 0.996 RESID 69 (V): H 7.428 7.428 8.298 -0.870 RESID 70 (P): HA 4.292 4.292 4.296 -0.004 RESID 70 (P): C 180.820 180.820 179.082 1.738 RESID 70 (P): CA 66.470 66.470 66.148 0.322 RESID 70 (P): CB 30.657 30.657 31.245 -0.588 RESID 71 (L): N 119.467 119.467 120.390 -0.923 RESID 71 (L): HA 3.845 3.845 4.007 -0.162 RESID 71 (L): C 176.489 176.489 178.126 -1.637 RESID 71 (L): CA 58.207 58.207 58.182 0.025 RESID 71 (L): CB 41.486 41.486 41.785 -0.299 RESID 71 (L): H 7.918 7.918 7.410 0.508 RESID 72 (F): N 119.361 119.361 119.233 0.128 RESID 72 (F): HA 3.145 3.145 3.325 -0.180 RESID 72 (F): C 175.968 175.968 177.166 -1.198 RESID 72 (F): CA 61.821 61.821 61.678 0.143 RESID 72 (F): CB 39.547 39.547 38.623 0.924 RESID 72 (F): H 7.903 7.903 8.567 -0.664 RESID 73 (Q): N 116.100 116.100 116.878 -0.778 RESID 73 (Q): HA 3.527 3.527 3.803 -0.276 RESID 73 (Q): C 177.871 177.871 178.726 -0.855 RESID 73 (Q): CA 58.140 58.140 58.844 -0.704 RESID 73 (Q): CB 28.147 28.147 28.154 -0.007 RESID 73 (Q): H 9.042 9.042 8.836 0.206 RESID 74 (G): N 107.110 107.110 108.140 -1.030 RESID 74 (G): C 175.894 175.894 176.455 -0.561 RESID 74 (G): CA 47.280 47.280 46.730 0.550 RESID 74 (G): H 8.045 8.045 8.140 -0.095 RESID 75 (I): N 123.629 123.629 122.849 0.780 RESID 75 (I): HA 3.050 3.050 3.361 -0.311 RESID 75 (I): C 178.622 178.622 177.060 1.562 RESID 75 (I): CA 65.257 65.257 64.829 0.428 RESID 75 (I): CB 37.968 37.968 37.406 0.562 RESID 75 (I): H 8.174 8.174 8.128 0.046 RESID 76 (K): N 119.363 119.363 118.432 0.931 RESID 76 (K): HA 3.305 3.305 3.796 -0.491 RESID 76 (K): C 177.909 177.909 178.201 -0.292 RESID 76 (K): CA 59.705 59.705 59.215 0.490 RESID 76 (K): CB 32.350 32.350 31.971 0.379 RESID 76 (K): H 7.600 7.600 7.468 0.132 RESID 77 (D): N 115.190 115.190 117.538 -2.348 RESID 77 (D): HA 4.482 4.482 4.610 -0.128 RESID 77 (D): C 178.825 178.825 177.914 0.911 RESID 77 (D): CA 56.280 56.280 55.852 0.428 RESID 77 (D): CB 41.190 41.190 41.895 -0.705 RESID 77 (D): H 8.482 8.482 8.188 0.294 RESID 78 (S): N 112.576 112.576 115.895 -3.319 RESID 78 (S): HA 4.728 4.728 4.416 0.312 RESID 78 (S): C 174.556 174.556 175.015 -0.459 RESID 78 (S): CA 60.045 60.045 60.400 -0.355 RESID 78 (S): CB 64.643 64.643 64.075 0.568 RESID 78 (S): H 8.273 8.273 7.926 0.347 RESID 79 (L): N 120.833 120.833 121.009 -0.176 RESID 79 (L): HA 4.815 4.815 4.402 0.413 RESID 79 (L): C 176.251 176.251 178.792 -2.541 RESID 79 (L): CA 53.960 53.960 56.614 -2.654 RESID 79 (L): CB 39.196 39.196 42.280 -3.084 RESID 79 (L): H 7.025 7.025 7.551 -0.526 RESID 80 (G): N 108.861 108.861 106.804 2.057 RESID 80 (G): C 173.623 173.623 173.602 0.021 RESID 80 (G): CA 46.229 46.229 46.458 -0.229 RESID 80 (G): H 7.499 7.499 8.116 -0.617 RESID 81 (F): N 121.441 121.441 119.751 1.690 RESID 81 (F): HA 5.060 5.060 4.659 0.401 RESID 81 (F): C 174.411 174.411 172.447 1.964 RESID 81 (F): CA 57.211 57.211 57.344 -0.133 RESID 81 (F): CB 40.620 40.620 41.713 -1.093 RESID 81 (F): H 8.018 8.018 7.467 0.551 RESID 82 (Q): N 126.480 126.480 122.102 4.378 RESID 82 (Q): HA 4.890 4.890 4.753 0.137 RESID 82 (Q): C 172.700 172.700 173.875 -1.175 RESID 82 (Q): CA 54.177 54.177 52.352 1.825 RESID 82 (Q): CB 32.600 32.600 30.720 1.880 RESID 82 (Q): H 9.588 9.588 7.467 2.121 RESID 83 (P): HA 4.373 4.373 4.373 -0.000 RESID 83 (P): C 178.163 178.163 176.713 1.450 RESID 83 (P): CA 63.691 63.691 64.425 -0.734 RESID 83 (P): CB 31.865 31.865 32.530 -0.665 RESID 84 (N): N 116.900 116.900 115.607 1.293 RESID 84 (N): HA 4.769 4.769 4.826 -0.057 RESID 84 (N): C 173.332 173.332 173.732 -0.400 RESID 84 (N): CA 52.560 52.560 53.171 -0.611 RESID 84 (N): CB 39.260 39.260 40.094 -0.834 RESID 84 (N): H 8.578 8.578 8.175 0.403 RESID 85 (L): N 124.380 124.380 122.405 1.975 RESID 85 (L): HA 4.046 4.046 4.426 -0.380 RESID 85 (L): C 175.880 175.880 175.741 0.139 RESID 85 (L): CA 55.842 55.842 54.972 0.870 RESID 85 (L): CB 42.300 42.300 43.123 -0.823 RESID 85 (L): H 7.240 7.240 7.656 -0.416 RESID 86 (R): N 128.715 128.715 124.656 4.059 RESID 86 (R): HA 5.794 5.794 4.912 0.882 RESID 86 (R): C 175.554 175.554 174.437 1.117 RESID 86 (R): CA 54.442 54.442 54.366 0.076 RESID 86 (R): CB 32.873 32.873 34.561 -1.688 RESID 86 (R): H 7.732 7.732 8.437 -0.705 RESID 87 (Y): N 117.420 117.420 119.065 -1.645 RESID 87 (Y): HA 6.765 6.765 5.607 1.158 RESID 87 (Y): C 172.931 172.931 173.357 -0.426 RESID 87 (Y): CA 55.261 55.261 56.621 -1.360 RESID 87 (Y): CB 44.938 44.938 41.715 3.223 RESID 87 (Y): H 8.783 8.783 8.721 0.062 RESID 88 (G): N 107.765 107.765 106.379 1.386 RESID 88 (G): C 172.621 172.621 171.233 1.388 RESID 88 (G): CA 43.861 43.861 42.739 1.122 RESID 88 (G): H 8.905 8.905 8.631 0.274 RESID 89 (V): N 118.180 118.180 118.609 -0.429 RESID 89 (V): HA 5.001 5.001 4.697 0.304 RESID 89 (V): C 172.939 172.939 174.014 -1.075 RESID 89 (V): CA 60.999 60.999 61.534 -0.535 RESID 89 (V): CB 36.398 36.398 35.769 0.629 RESID 89 (V): H 7.499 7.499 8.232 -0.733 RESID 90 (I): N 125.000 125.000 126.398 -1.398 RESID 90 (I): HA 4.127 4.127 4.079 0.048 RESID 90 (I): C 173.099 173.099 173.671 -0.572 RESID 90 (I): CA 60.488 60.488 59.914 0.574 RESID 90 (I): CB 40.398 40.398 40.284 0.114 RESID 90 (I): H 8.810 8.810 8.932 -0.122 RESID 91 (A): N 129.036 129.036 129.969 -0.933 RESID 91 (A): HA 5.326 5.326 5.365 -0.039 RESID 91 (A): C 174.000 174.000 175.651 -1.651 RESID 91 (A): CA 49.000 49.000 49.688 -0.688 RESID 91 (A): CB 22.100 22.100 20.990 1.110 RESID 91 (A): H 9.253 9.253 8.888 0.365 RESID 92 (L): HA 4.931 4.931 5.132 -0.201 RESID 92 (L): C 177.366 177.366 176.313 1.053 RESID 92 (L): CA 54.917 54.917 54.159 0.758 RESID 92 (L): CB 43.400 43.400 46.099 -2.699 RESID 93 (G): N 110.663 110.663 108.432 2.231 RESID 93 (G): C 172.029 172.029 172.099 -0.070 RESID 93 (G): CA 45.730 45.730 45.522 0.208 RESID 93 (G): H 8.687 8.687 8.913 -0.226 RESID 94 (D): N 119.304 119.304 120.687 -1.383 RESID 94 (D): HA 5.260 5.260 4.820 0.440 RESID 94 (D): C 176.978 176.978 176.690 0.288 RESID 94 (D): CA 53.607 53.607 53.986 -0.379 RESID 94 (D): CB 43.000 43.000 41.809 1.191 RESID 94 (D): H 8.129 8.129 8.628 -0.499 RESID 95 (S): N 123.897 123.897 122.654 1.243 RESID 95 (S): HA 3.895 3.895 4.142 -0.247 RESID 95 (S): C 175.243 175.243 175.463 -0.220 RESID 95 (S): CA 60.183 60.183 59.277 0.906 RESID 95 (S): CB 61.700 61.700 62.735 -1.035 RESID 95 (S): H 8.878 8.878 8.633 0.245 RESID 96 (S): N 119.248 119.248 116.440 2.808 RESID 96 (S): HA 4.209 4.209 4.198 0.011 RESID 96 (S): C 173.900 173.900 175.008 -1.108 RESID 96 (S): CA 60.197 60.197 59.998 0.199 RESID 96 (S): CB 63.000 63.000 63.431 -0.431 RESID 96 (S): H 9.124 9.124 8.223 0.901 RESID 97 (Y): N 120.889 120.889 120.902 -0.013 RESID 97 (Y): HA 4.888 4.888 4.481 0.407 RESID 97 (Y): C 175.972 175.972 177.882 -1.910 RESID 97 (Y): CA 55.750 55.750 58.109 -2.359 RESID 97 (Y): CB 39.820 39.820 38.859 0.961 RESID 97 (Y): H 7.664 7.664 7.626 0.038 RESID 98 (V): N 116.952 116.952 122.319 -5.367 RESID 98 (V): HA 4.060 4.060 3.820 0.240 RESID 98 (V): C 175.969 175.969 176.325 -0.356 RESID 98 (V): CA 62.840 62.840 65.204 -2.364 RESID 98 (V): CB 32.600 32.600 31.506 1.094 RESID 98 (V): H 7.970 7.970 8.655 -0.686 RESID 99 (N): N 118.156 118.156 117.882 0.274 RESID 99 (N): HA 4.511 4.511 4.806 -0.295 RESID 99 (N): C 174.329 174.329 175.831 -1.502 RESID 99 (N): CA 53.031 53.031 52.615 0.416 RESID 99 (N): CB 37.238 37.238 38.365 -1.127 RESID 99 (N): H 8.296 8.296 8.311 -0.015 RESID 100 (F): N 118.649 118.649 121.074 -2.425 RESID 100 (F): HA 4.415 4.415 4.038 0.377 RESID 100 (F): C 174.400 174.400 175.223 -0.823 RESID 100 (F): CA 58.190 58.190 61.997 -3.807 RESID 100 (F): CB 39.679 39.679 38.377 1.302 RESID 100 (F): H 7.855 7.855 7.912 -0.057 RESID 101 (C): HA 3.585 3.585 4.160 -0.575 RESID 101 (C): CA 62.740 62.740 55.479 7.261 RESID 101 (C): CB 26.000 26.000 27.583 -1.583 RESID 101 (C): H 9.240 9.240 7.807 1.433 RESID 102 (N): HA 4.220 4.220 4.378 -0.158 RESID 102 (N): CA 57.200 57.200 56.825 0.375 RESID 102 (N): CB 38.600 38.600 38.378 0.222 RESID 102 (N): H 8.300 8.300 8.736 -0.436 RESID 103 (G): C 175.690 175.690 175.917 -0.227 RESID 103 (G): CA 47.350 47.350 47.082 0.268 RESID 104 (G): N 106.150 106.150 109.298 -3.148 RESID 104 (G): C 174.570 174.570 176.226 -1.656 RESID 104 (G): CA 47.350 47.350 46.125 1.225 RESID 104 (G): H 7.108 7.108 7.625 -0.517 RESID 105 (K): N 120.732 120.732 121.804 -1.072 RESID 105 (K): HA 3.937 3.937 3.940 -0.003 RESID 105 (K): C 179.706 179.706 179.038 0.668 RESID 105 (K): CA 60.308 60.308 59.974 0.334 RESID 105 (K): CB 31.797 31.797 32.187 -0.390 RESID 105 (K): H 7.708 7.708 7.442 0.266 RESID 106 (Q): N 119.087 119.087 117.383 1.704 RESID 106 (Q): HA 4.142 4.142 4.199 -0.057 RESID 106 (Q): C 179.418 179.418 178.547 0.871 RESID 106 (Q): CA 58.875 58.875 58.559 0.316 RESID 106 (Q): CB 28.759 28.759 28.424 0.335 RESID 106 (Q): H 8.738 8.738 8.447 0.291 RESID 107 (F): N 123.088 123.088 119.491 3.597 RESID 107 (F): HA 4.250 4.250 4.333 -0.083 RESID 107 (F): C 178.403 178.403 177.885 0.518 RESID 107 (F): CA 62.185 62.185 61.914 0.271 RESID 107 (F): CB 39.451 39.451 38.899 0.552 RESID 107 (F): H 7.922 7.922 7.714 0.208 RESID 108 (D): N 117.118 117.118 120.517 -3.399 RESID 108 (D): HA 4.374 4.374 4.659 -0.285 RESID 108 (D): C 176.973 176.973 178.245 -1.272 RESID 108 (D): CA 58.429 58.429 57.369 1.060 RESID 108 (D): CB 44.123 44.123 40.946 3.177 RESID 108 (D): H 8.305 8.305 8.084 0.221 RESID 109 (A): N 118.590 118.590 122.394 -3.804 RESID 109 (A): HA 4.050 4.050 4.106 -0.056 RESID 109 (A): C 180.430 180.430 179.821 0.609 RESID 109 (A): CA 55.196 55.196 54.994 0.202 RESID 109 (A): CB 18.107 18.107 18.344 -0.237 RESID 109 (A): H 8.332 8.332 7.954 0.378 RESID 110 (L): N 120.402 120.402 120.283 0.119 RESID 110 (L): HA 4.085 4.085 4.054 0.031 RESID 110 (L): C 177.801 177.801 179.017 -1.216 RESID 110 (L): CA 57.640 57.640 57.507 0.133 RESID 110 (L): CB 41.756 41.756 41.027 0.729 RESID 110 (L): H 7.868 7.868 7.597 0.271 RESID 111 (L): N 116.945 116.945 117.047 -0.102 RESID 111 (L): HA 3.718 3.718 3.763 -0.045 RESID 111 (L): C 179.838 179.838 179.162 0.676 RESID 111 (L): CA 57.965 57.965 57.805 0.160 RESID 111 (L): CB 38.860 38.860 41.170 -2.310 RESID 111 (L): H 7.704 7.704 7.646 0.058 RESID 112 (Q): N 118.484 118.484 116.463 2.021 RESID 112 (Q): HA 4.141 4.141 4.117 0.024 RESID 112 (Q): C 181.218 181.218 178.186 3.032 RESID 112 (Q): CA 58.966 58.966 57.577 1.389 RESID 112 (Q): CB 29.260 29.260 28.228 1.032 RESID 112 (Q): H 8.441 8.441 8.082 0.359 RESID 113 (E): N 122.905 122.905 117.520 5.385 RESID 113 (E): HA 4.181 4.181 4.138 0.043 RESID 113 (E): C 178.001 178.001 177.388 0.613 RESID 113 (E): CA 58.985 58.985 57.918 1.067 RESID 113 (E): CB 29.270 29.270 29.488 -0.218 RESID 113 (E): H 8.305 8.305 7.896 0.409 RESID 114 (Q): N 117.332 117.332 118.934 -1.602 RESID 114 (Q): HA 4.595 4.595 4.349 0.246 RESID 114 (Q): C 174.538 174.538 177.078 -2.540 RESID 114 (Q): CA 56.417 56.417 57.523 -1.106 RESID 114 (Q): CB 25.830 25.830 30.724 -4.894 RESID 114 (Q): H 7.520 7.520 7.588 -0.068 RESID 115 (S): N 109.100 109.100 109.408 -0.308 RESID 115 (S): HA 4.200 4.200 4.458 -0.258 RESID 115 (S): C 172.302 172.302 173.907 -1.605 RESID 115 (S): CA 60.400 60.400 58.436 1.964 RESID 115 (S): CB 61.325 61.325 64.418 -3.093 RESID 115 (S): H 7.950 7.950 8.089 -0.139 RESID 116 (A): N 121.059 121.059 126.058 -4.999 RESID 116 (A): HA 4.794 4.794 4.202 0.592 RESID 116 (A): C 176.774 176.774 176.446 0.328 RESID 116 (A): CA 51.690 51.690 52.727 -1.037 RESID 116 (A): CB 21.365 21.365 20.164 1.201 RESID 116 (A): H 7.813 7.813 7.543 0.270 RESID 117 (Q): N 118.000 118.000 119.509 -1.509 RESID 117 (Q): HA 4.618 4.618 4.585 0.033 RESID 117 (Q): C 173.769 173.769 175.698 -1.929 RESID 117 (Q): CA 54.556 54.556 55.281 -0.725 RESID 117 (Q): CB 30.735 30.735 31.089 -0.354 RESID 117 (Q): H 8.591 8.591 8.385 0.206 RESID 118 (R): N 127.947 127.947 119.485 8.462 RESID 118 (R): HA 3.308 3.308 5.185 -1.877 RESID 118 (R): C 176.758 176.758 175.319 1.439 RESID 118 (R): CA 56.186 56.186 54.489 1.697 RESID 118 (R): CB 30.310 30.310 33.825 -3.515 RESID 118 (R): H 8.659 8.659 8.491 0.168 RESID 119 (V): N 131.939 131.939 121.212 10.727 RESID 119 (V): HA 4.113 4.113 4.368 -0.255 RESID 119 (V): C 176.775 176.775 176.301 0.474 RESID 119 (V): CA 62.174 62.174 60.596 1.578 RESID 119 (V): CB 32.394 32.394 33.471 -1.077 RESID 119 (V): H 9.520 9.520 8.822 0.698 RESID 120 (G): N 116.074 116.074 116.426 -0.352 RESID 120 (G): C 172.757 172.757 173.303 -0.546 RESID 120 (G): CA 43.898 43.898 45.501 -1.603 RESID 120 (G): H 8.755 8.755 8.715 0.040 RESID 121 (E): N 118.754 118.754 118.764 -0.010 RESID 121 (E): HA 4.666 4.666 4.941 -0.275 RESID 121 (E): C 177.419 177.419 176.744 0.675 RESID 121 (E): CA 54.491 54.491 54.109 0.382 RESID 121 (E): CB 31.498 31.498 32.057 -0.559 RESID 121 (E): H 8.594 8.594 8.702 -0.108 RESID 122 (M): N 122.642 122.642 120.759 1.883 RESID 122 (M): HA 4.415 4.415 4.977 -0.562 RESID 122 (M): C 175.351 175.351 175.237 0.114 RESID 122 (M): CA 57.024 57.024 54.916 2.108 RESID 122 (M): CB 34.210 34.210 33.262 0.948 RESID 122 (M): H 8.892 8.892 8.612 0.280 RESID 123 (L): N 129.535 129.535 122.759 6.776 RESID 123 (L): HA 4.350 4.350 4.469 -0.119 RESID 123 (L): C 173.124 173.124 174.377 -1.253 RESID 123 (L): CA 53.739 53.739 53.313 0.426 RESID 123 (L): CB 41.078 41.078 43.084 -2.006 RESID 123 (L): H 7.868 7.868 7.622 0.246 RESID 124 (L): N 127.120 127.120 125.843 1.277 RESID 124 (L): HA 5.055 5.055 4.755 0.300 RESID 124 (L): C 176.379 176.379 176.283 0.096 RESID 124 (L): CA 53.550 53.550 53.239 0.311 RESID 124 (L): CB 41.378 41.378 42.539 -1.161 RESID 124 (L): H 8.346 8.346 8.267 0.079 RESID 125 (I): N 124.337 124.337 125.852 -1.515 RESID 125 (I): HA 4.180 4.180 4.226 -0.046 RESID 125 (I): C 174.303 174.303 174.879 -0.576 RESID 125 (I): CA 61.100 61.100 61.435 -0.335 RESID 125 (I): CB 39.943 39.943 40.138 -0.195 RESID 125 (I): H 8.974 8.974 8.879 0.095 RESID 126 (D): N 127.113 127.113 128.045 -0.932 RESID 126 (D): HA 5.115 5.115 5.557 -0.442 RESID 126 (D): C 176.766 176.766 176.536 0.230 RESID 126 (D): CA 51.847 51.847 51.538 0.309 RESID 126 (D): CB 41.100 41.100 39.897 1.203 RESID 126 (D): H 9.397 9.397 8.825 0.572 RESID 127 (A): N 131.178 131.178 128.625 2.553 RESID 127 (A): HA 4.316 4.316 4.382 -0.066 RESID 127 (A): C 178.530 178.530 178.592 -0.062 RESID 127 (A): CA 53.847 53.847 54.195 -0.348 RESID 127 (A): CB 18.792 18.792 19.116 -0.324 RESID 127 (A): H 9.696 9.696 8.889 0.807 RESID 128 (S): N 112.064 112.064 113.220 -1.156 RESID 128 (S): HA 4.224 4.224 4.190 0.034 RESID 128 (S): C 175.000 175.000 175.741 -0.741 RESID 128 (S): CA 61.246 61.246 60.550 0.696 RESID 128 (S): CB 63.310 63.310 63.374 -0.064 RESID 128 (S): H 8.373 8.373 8.254 0.119 RESID 129 (E): N 119.468 119.468 118.771 0.697 RESID 129 (E): HA 4.400 4.400 4.500 -0.100 RESID 129 (E): C 175.947 175.947 175.943 0.004 RESID 129 (E): CA 56.415 56.415 56.629 -0.214 RESID 129 (E): CB 31.730 31.730 31.924 -0.194 RESID 129 (E): H 7.267 7.267 7.818 -0.551 RESID 130 (N): N 115.968 115.968 118.615 -2.647 RESID 130 (N): HA 5.166 5.166 5.131 0.035 RESID 130 (N): C 172.000 172.000 173.911 -1.911 RESID 130 (N): CA 50.223 50.223 50.743 -0.520 RESID 130 (N): CB 39.666 39.666 39.977 -0.312 RESID 130 (N): H 8.072 8.072 8.361 -0.289 RESID 131 (P): HA 4.550 4.550 4.525 0.025 RESID 131 (P): C 176.400 176.400 176.053 0.347 RESID 131 (P): CA 63.500 63.500 63.325 0.175 RESID 131 (P): CB 32.300 32.300 32.102 0.198 RESID 132 (E): N 119.000 119.000 118.314 0.686 RESID 132 (E): HA 5.020 5.020 4.715 0.305 RESID 132 (E): C 174.200 174.200 175.349 -1.149 RESID 132 (E): CA 53.000 53.000 53.535 -0.535 RESID 132 (E): CB 29.700 29.700 28.893 0.807 RESID 132 (E): H 7.690 7.690 8.271 -0.581 RESID 133 (P): HA 4.000 4.000 4.235 -0.235 RESID 133 (P): C 177.391 177.391 178.187 -0.796 RESID 133 (P): CA 65.469 65.469 65.140 0.329 RESID 133 (P): CB 32.145 32.145 31.953 0.192 RESID 134 (E): N 122.846 122.846 117.993 4.853 RESID 134 (E): HA 5.220 5.220 4.292 0.928 RESID 134 (E): C 178.385 178.385 178.784 -0.399 RESID 134 (E): CA 57.592 57.592 59.142 -1.550 RESID 134 (E): CB 26.590 26.590 28.552 -1.962 RESID 134 (E): H 10.707 10.707 8.808 1.899 RESID 135 (T): N 113.016 113.016 111.563 1.453 RESID 135 (T): HA 4.182 4.182 4.177 0.005 RESID 135 (T): C 176.460 176.460 175.696 0.764 RESID 135 (T): CA 64.752 64.752 65.052 -0.300 RESID 135 (T): CB 69.248 69.248 68.871 0.377 RESID 135 (T): H 8.168 8.168 8.135 0.033 RESID 136 (E): N 118.978 118.978 121.199 -2.221 RESID 136 (E): HA 4.564 4.564 4.487 0.077 RESID 136 (E): C 178.370 178.370 178.490 -0.120 RESID 136 (E): CA 56.913 56.913 57.972 -1.059 RESID 136 (E): CB 32.100 32.100 30.508 1.593 RESID 136 (E): H 7.680 7.680 7.764 -0.084 RESID 137 (S): N 116.501 116.501 115.925 0.576 RESID 137 (S): HA 4.033 4.033 4.260 -0.227 RESID 137 (S): C 175.670 175.670 176.658 -0.988 RESID 137 (S): CA 62.330 62.330 61.780 0.550 RESID 137 (S): CB 61.380 61.380 63.172 -1.792 RESID 137 (S): H 8.824 8.824 8.338 0.486 RESID 138 (N): N 123.517 123.517 121.377 2.140 RESID 138 (N): HA 4.591 4.591 4.736 -0.145 RESID 138 (N): C 175.700 175.700 175.462 0.238 RESID 138 (N): CA 57.486 57.486 56.921 0.565 RESID 138 (N): CB 34.253 34.253 35.974 -1.721 RESID 138 (N): H 8.564 8.564 8.456 0.108 RESID 139 (P): HA 4.455 4.455 4.370 0.085 RESID 139 (P): C 180.033 180.033 178.484 1.549 RESID 139 (P): CA 65.610 65.610 65.349 0.261 RESID 139 (P): CB 30.536 30.536 31.456 -0.919 RESID 140 (W): N 119.700 119.700 121.634 -1.934 RESID 140 (W): HA 4.333 4.333 4.417 -0.084 RESID 140 (W): C 179.195 179.195 177.715 1.480 RESID 140 (W): CA 62.180 62.180 62.207 -0.027 RESID 140 (W): CB 30.751 30.751 29.501 1.250 RESID 140 (W): H 7.057 7.057 7.463 -0.406 RESID 141 (V): N 122.879 122.879 119.197 3.682 RESID 141 (V): HA 3.736 3.736 3.742 -0.006 RESID 141 (V): C 177.416 177.416 178.491 -1.075 RESID 141 (V): CA 66.716 66.716 67.501 -0.785 RESID 141 (V): CB 31.432 31.432 31.625 -0.193 RESID 141 (V): H 9.629 9.629 8.831 0.798 RESID 142 (E): N 119.965 119.965 117.979 1.986 RESID 142 (E): HA 3.732 3.732 4.090 -0.358 RESID 142 (E): C 178.800 178.800 177.233 1.567 RESID 142 (E): CA 59.332 59.332 58.715 0.617 RESID 142 (E): CB 29.560 29.560 30.000 -0.441 RESID 142 (E): H 8.551 8.551 8.209 0.342 RESID 143 (H): N 115.364 115.364 117.948 -2.584 RESID 143 (H): HA 4.290 4.290 4.399 -0.109 RESID 143 (H): C 177.840 177.840 175.936 1.904 RESID 143 (H): CA 59.363 59.363 58.946 0.417 RESID 143 (H): CB 29.362 29.362 30.713 -1.351 RESID 143 (H): H 7.380 7.380 7.675 -0.295 RESID 144 (W): N 126.680 126.680 122.041 4.639 RESID 144 (W): HA 3.334 3.334 3.817 -0.483 RESID 144 (W): C 178.200 178.200 178.441 -0.241 RESID 144 (W): CA 62.960 62.960 60.941 2.019 RESID 144 (W): CB 28.525 28.525 28.469 0.056 RESID 144 (W): H 9.215 9.215 8.663 0.552 RESID 145 (G): N 100.130 100.130 105.217 -5.087 RESID 145 (G): C 177.391 177.391 175.467 1.924 RESID 145 (G): CA 46.760 46.760 46.970 -0.210 RESID 145 (G): H 8.834 8.834 8.520 0.314 RESID 146 (T): N 110.831 110.831 112.987 -2.156 RESID 146 (T): HA 4.319 4.319 4.078 0.241 RESID 146 (T): C 175.574 175.574 175.687 -0.113 RESID 146 (T): CA 63.260 63.260 63.767 -0.506 RESID 146 (T): CB 69.660 69.660 68.621 1.039 RESID 146 (T): H 7.594 7.594 7.525 0.069 RESID 147 (L): N 120.678 120.678 120.364 0.314 RESID 147 (L): HA 4.058 4.058 4.082 -0.024 RESID 147 (L): C 177.176 177.176 176.461 0.715 RESID 147 (L): CA 54.314 54.314 55.535 -1.221 RESID 147 (L): CB 41.228 41.228 41.527 -0.299 RESID 147 (L): H 7.458 7.458 7.397 0.061 RESID 148 (L): N 117.062 117.062 118.321 -1.259 RESID 148 (L): HA 3.718 3.718 3.958 -0.240 RESID 148 (L): C 175.570 175.570 176.628 -1.058 RESID 148 (L): CA 53.951 53.951 53.804 0.147 RESID 148 (L): CB 39.600 39.600 41.190 -1.590 RESID 148 (L): H 6.482 6.482 6.787 -0.305 N HA C CA CB H RESID 3 (E): 1.768 -0.104 -0.609 0.519 -0.547 0.259 RESID 4 (I): -4.757 0.358 0.491 -0.338 3.518 -0.230 RESID 5 (G): 4.268 ----- -1.687 0.234 ----- 0.091 RESID 6 (I): 0.559 0.146 -0.540 -0.706 -1.646 -0.118 RESID 7 (F): -0.354 -0.765 -0.118 1.923 0.451 -0.627 RESID 8 (V): 2.102 -0.263 1.102 1.548 -0.428 0.521 RESID 9 (G): -1.447 ----- 0.919 0.658 ----- 0.464 RESID 12 (Y): ----- 0.023 1.558 -0.215 -2.963 ----- RESID 13 (G): -6.005 ----- 1.969 1.334 ----- 0.856 RESID 17 (L): ----- 0.067 0.734 0.488 -0.180 ----- RESID 18 (V): -0.764 -0.307 0.519 0.316 0.498 -0.010 RESID 19 (A): 0.185 -0.166 -1.309 0.032 1.976 0.262 RESID 20 (E): 0.634 0.038 1.546 0.335 0.032 0.779 RESID 21 (E): 1.669 -0.085 0.553 0.142 0.194 0.730 RESID 22 (A): -1.653 -0.022 -0.565 -0.939 -0.518 -0.421 RESID 23 (E): -0.085 -0.588 -0.169 0.567 -0.689 -0.072 RESID 24 (A): 0.289 -0.080 1.270 0.385 -0.639 -0.006 RESID 25 (I): 0.913 -0.072 0.472 -0.882 0.828 -0.784 RESID 26 (L): -1.248 0.001 0.198 -0.353 -0.087 -0.080 RESID 27 (T): 1.559 0.188 2.755 -0.616 0.054 0.410 RESID 28 (A): 4.082 0.045 -0.355 0.672 -0.649 -0.081 RESID 29 (Q): 0.282 -0.033 -0.506 -0.519 -0.245 -1.052 RESID 30 (G): 0.060 ----- 1.806 -0.144 ----- 0.313 RESID 31 (H): 2.587 -0.110 1.449 1.437 -0.864 -0.575 RESID 32 (K): -0.252 0.196 -0.353 0.178 1.335 -0.091 RESID 33 (A): 1.040 0.221 -1.361 -0.691 1.181 0.920 RESID 34 (T): -1.002 -0.350 -2.157 0.289 -0.763 -1.011 RESID 35 (V): 2.088 -0.074 -0.336 -0.008 0.046 -0.114 RESID 36 (F): 0.907 -0.164 0.036 1.025 -0.447 0.053 RESID 37 (E): -0.285 0.045 -0.278 -0.232 0.597 -0.216 RESID 38 (D): -1.835 0.442 -0.713 0.251 -0.152 0.913 RESID 39 (P): ----- 0.065 -0.126 -0.132 1.380 ----- RESID 40 (E): -1.461 0.086 -0.627 -0.147 2.132 0.229 RESID 41 (L): 0.010 -0.357 1.187 0.926 -0.061 0.501 RESID 42 (S): -3.320 -0.233 1.117 0.787 -0.746 -0.116 RESID 43 (D): -0.993 -0.175 -0.133 1.023 1.764 -0.374 RESID 44 (W): -2.677 -0.296 -0.510 0.999 -0.118 0.137 RESID 45 (L): -6.609 0.121 0.510 -0.615 -0.154 -0.771 RESID 46 (P): ----- 0.210 -0.075 0.498 0.342 ----- RESID 47 (Y): -0.488 -0.471 -1.938 1.964 0.192 0.230 RESID 48 (Q): -3.514 -0.061 -1.589 0.227 2.251 -0.231 RESID 49 (D): 2.315 0.072 0.395 -2.274 -0.661 -0.560 RESID 50 (K): 3.999 0.042 -2.322 0.054 -1.285 0.392 RESID 51 (Y): 2.751 0.347 -0.598 0.958 1.718 -0.368 RESID 52 (V): -1.712 0.449 -0.291 -1.506 0.926 0.353 RESID 53 (L): 0.012 -0.257 0.677 -1.145 -1.277 -0.064 RESID 54 (V): -0.481 -0.200 -0.355 0.123 -0.352 -0.433 RESID 55 (V): -1.700 0.227 0.306 -0.403 0.606 -0.257 RESID 56 (T): -5.976 0.377 -0.500 -1.525 -0.156 -0.411 RESID 57 (S): ----- -0.063 ----- 0.422 -0.958 -0.835 RESID 58 (T): ----- ----- ----- ----- ----- -0.772 RESID 59 (T): ----- 0.882 ----- -5.003 4.275 1.712 RESID 60 (G): ----- ----- ----- 0.871 ----- ----- RESID 61 (Q): ----- 0.337 -0.548 -1.868 0.401 ----- RESID 62 (G): 3.136 ----- -0.063 1.200 ----- 0.039 RESID 63 (D): -1.912 -0.011 ----- -0.310 -0.338 -0.661 RESID 64 (L): ----- 0.103 ----- 0.205 -0.130 0.310 RESID 65 (P): ----- -0.357 ----- 0.448 -0.373 ----- RESID 66 (D): 0.770 -0.131 ----- 0.847 0.362 -0.190 RESID 67 (S): ----- -0.123 0.239 -0.002 -0.448 ----- RESID 68 (I): 1.021 0.713 -1.630 -0.563 4.368 0.125 RESID 69 (V): 1.993 0.002 -0.286 -1.027 0.996 -0.870 RESID 70 (P): ----- -0.004 1.738 0.322 -0.588 ----- RESID 71 (L): -0.923 -0.162 -1.637 0.025 -0.299 0.508 RESID 72 (F): 0.128 -0.180 -1.198 0.143 0.924 -0.664 RESID 73 (Q): -0.778 -0.276 -0.855 -0.704 -0.007 0.206 RESID 74 (G): -1.030 ----- -0.561 0.550 ----- -0.095 RESID 75 (I): 0.780 -0.311 1.562 0.428 0.562 0.046 RESID 76 (K): 0.931 -0.491 -0.292 0.490 0.379 0.132 RESID 77 (D): -2.348 -0.128 0.911 0.428 -0.705 0.294 RESID 78 (S): -3.319 0.312 -0.459 -0.355 0.568 0.347 RESID 79 (L): -0.176 0.413 -2.541 -2.654 -3.084 -0.526 RESID 80 (G): 2.057 ----- 0.021 -0.229 ----- -0.617 RESID 81 (F): 1.690 0.401 1.964 -0.133 -1.093 0.551 RESID 82 (Q): 4.378 0.137 -1.175 1.825 1.880 2.121 RESID 83 (P): ----- -0.000 1.450 -0.734 -0.665 ----- RESID 84 (N): 1.293 -0.057 -0.400 -0.611 -0.834 0.403 RESID 85 (L): 1.975 -0.380 0.139 0.870 -0.823 -0.416 RESID 86 (R): 4.059 0.882 1.117 0.076 -1.688 -0.705 RESID 87 (Y): -1.645 1.158 -0.426 -1.360 3.223 0.062 RESID 88 (G): 1.386 ----- 1.388 1.122 ----- 0.274 RESID 89 (V): -0.429 0.304 -1.075 -0.535 0.629 -0.733 RESID 90 (I): -1.398 0.048 -0.572 0.574 0.114 -0.122 RESID 91 (A): -0.933 -0.039 -1.651 -0.688 1.110 0.365 RESID 92 (L): ----- -0.201 1.053 0.758 -2.699 ----- RESID 93 (G): 2.231 ----- -0.070 0.208 ----- -0.226 RESID 94 (D): -1.383 0.440 0.288 -0.379 1.191 -0.499 RESID 95 (S): 1.243 -0.247 -0.220 0.906 -1.035 0.245 RESID 96 (S): 2.808 0.011 -1.108 0.199 -0.431 0.901 RESID 97 (Y): -0.013 0.407 -1.910 -2.359 0.961 0.038 RESID 98 (V): -5.367 0.240 -0.356 -2.364 1.094 -0.686 RESID 99 (N): 0.274 -0.295 -1.502 0.416 -1.127 -0.015 RESID 100 (F): -2.425 0.377 -0.823 -3.807 1.302 -0.057 RESID 101 (C): ----- -0.575 ----- 7.261 -1.583 1.433 RESID 102 (N): ----- -0.158 ----- 0.375 0.222 -0.436 RESID 103 (G): ----- ----- -0.227 0.268 ----- ----- RESID 104 (G): -3.148 ----- -1.656 1.225 ----- -0.517 RESID 105 (K): -1.072 -0.003 0.668 0.334 -0.390 0.266 RESID 106 (Q): 1.704 -0.057 0.871 0.316 0.335 0.291 RESID 107 (F): 3.597 -0.083 0.518 0.271 0.552 0.208 RESID 108 (D): -3.399 -0.285 -1.272 1.060 3.177 0.221 RESID 109 (A): -3.804 -0.056 0.609 0.202 -0.237 0.378 RESID 110 (L): 0.119 0.031 -1.216 0.133 0.729 0.271 RESID 111 (L): -0.102 -0.045 0.676 0.160 -2.310 0.058 RESID 112 (Q): 2.021 0.024 3.032 1.389 1.032 0.359 RESID 113 (E): 5.385 0.043 0.613 1.067 -0.218 0.409 RESID 114 (Q): -1.602 0.246 -2.540 -1.106 -4.894 -0.068 RESID 115 (S): -0.308 -0.258 -1.605 1.964 -3.093 -0.139 RESID 116 (A): -4.999 0.592 0.328 -1.037 1.201 0.270 RESID 117 (Q): -1.509 0.033 -1.929 -0.725 -0.354 0.206 RESID 118 (R): 8.462 -1.877 1.439 1.697 -3.515 0.168 RESID 119 (V): 10.727 -0.255 0.474 1.578 -1.077 0.698 RESID 120 (G): -0.352 ----- -0.546 -1.603 ----- 0.040 RESID 121 (E): -0.010 -0.275 0.675 0.382 -0.559 -0.108 RESID 122 (M): 1.883 -0.562 0.114 2.108 0.948 0.280 RESID 123 (L): 6.776 -0.119 -1.253 0.426 -2.006 0.246 RESID 124 (L): 1.277 0.300 0.096 0.311 -1.161 0.079 RESID 125 (I): -1.515 -0.046 -0.576 -0.335 -0.195 0.095 RESID 126 (D): -0.932 -0.442 0.230 0.309 1.203 0.572 RESID 127 (A): 2.553 -0.066 -0.062 -0.348 -0.324 0.807 RESID 128 (S): -1.156 0.034 -0.741 0.696 -0.064 0.119 RESID 129 (E): 0.697 -0.100 0.004 -0.214 -0.194 -0.551 RESID 130 (N): -2.647 0.035 -1.911 -0.520 -0.312 -0.289 RESID 131 (P): ----- 0.025 0.347 0.175 0.198 ----- RESID 132 (E): 0.686 0.305 -1.149 -0.535 0.807 -0.581 RESID 133 (P): ----- -0.235 -0.796 0.329 0.192 ----- RESID 134 (E): 4.853 0.928 -0.399 -1.550 -1.962 1.899 RESID 135 (T): 1.453 0.005 0.764 -0.300 0.377 0.033 RESID 136 (E): -2.221 0.077 -0.120 -1.059 1.593 -0.084 RESID 137 (S): 0.576 -0.227 -0.988 0.550 -1.792 0.486 RESID 138 (N): 2.140 -0.145 0.238 0.565 -1.721 0.108 RESID 139 (P): ----- 0.085 1.549 0.261 -0.919 ----- RESID 140 (W): -1.934 -0.084 1.480 -0.027 1.250 -0.406 RESID 141 (V): 3.682 -0.006 -1.075 -0.785 -0.193 0.798 RESID 142 (E): 1.986 -0.358 1.567 0.617 -0.441 0.342 RESID 143 (H): -2.584 -0.109 1.904 0.417 -1.351 -0.295 RESID 144 (W): 4.639 -0.483 -0.241 2.019 0.056 0.552 RESID 145 (G): -5.087 ----- 1.924 -0.210 ----- 0.314 RESID 146 (T): -2.156 0.241 -0.113 -0.506 1.039 0.069 RESID 147 (L): 0.314 -0.024 0.715 -1.221 -0.299 0.061 RESID 148 (L): -1.259 -0.240 -1.058 0.147 -1.590 -0.305 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 120 Average Difference: -0.144 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 154 Average Difference: -0.006 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 132 Average Difference: 0.076 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 141 Average Difference: -0.077 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 127 Average Difference: 0.051 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 126 Average Difference: -0.061 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.196 0.033 RESID 2 (A): C 173.315 173.315 175.027 -1.712 RESID 2 (A): CA 51.580 51.580 53.189 -1.609 RESID 2 (A): CB 20.223 20.223 18.636 1.587 RESID 3 (E): N 121.874 121.874 121.271 0.603 RESID 3 (E): HA 5.274 5.274 5.500 -0.226 RESID 3 (E): C 174.545 174.545 175.800 -1.255 RESID 3 (E): CA 55.850 55.850 55.330 0.520 RESID 3 (E): CB 31.720 31.720 32.148 -0.428 RESID 3 (E): H 8.696 8.696 8.513 0.183 RESID 4 (I): N 120.672 120.672 125.014 -4.342 RESID 4 (I): HA 5.109 5.109 4.906 0.203 RESID 4 (I): C 175.463 175.463 174.869 0.594 RESID 4 (I): CA 59.833 59.833 60.197 -0.364 RESID 4 (I): CB 43.670 43.670 40.439 3.231 RESID 4 (I): H 8.860 8.860 9.320 -0.460 RESID 5 (G): N 119.310 119.310 114.716 4.594 RESID 5 (G): C 171.260 171.260 172.958 -1.698 RESID 5 (G): CA 43.820 43.820 43.526 0.294 RESID 5 (G): H 8.469 8.469 8.136 0.333 RESID 6 (I): N 126.915 126.915 126.213 0.702 RESID 6 (I): HA 5.190 5.190 5.089 0.101 RESID 6 (I): C 173.901 173.901 174.437 -0.536 RESID 6 (I): CA 60.000 60.000 60.666 -0.666 RESID 6 (I): CB 38.000 38.000 39.934 -1.934 RESID 6 (I): H 9.056 9.056 9.234 -0.178 RESID 7 (F): N 127.354 127.354 127.665 -0.311 RESID 7 (F): HA 4.512 4.512 5.031 -0.519 RESID 7 (F): C 174.230 174.230 174.421 -0.191 RESID 7 (F): CA 58.410 58.410 56.549 1.861 RESID 7 (F): CB 41.728 41.728 41.159 0.569 RESID 7 (F): H 8.960 8.960 9.562 -0.602 RESID 8 (V): N 127.270 127.270 125.040 2.230 RESID 8 (V): HA 5.060 5.060 5.116 -0.056 RESID 8 (V): C 175.450 175.450 175.575 -0.125 RESID 8 (V): CA 61.200 61.200 60.143 1.057 RESID 8 (V): CB 34.437 34.437 33.707 0.730 RESID 8 (V): H 8.581 8.581 7.739 0.842 RESID 9 (G): N 115.000 115.000 116.329 -1.329 RESID 9 (G): C 173.150 173.150 172.496 0.654 RESID 9 (G): CA 45.000 45.000 44.417 0.583 RESID 9 (G): H 9.393 9.393 8.904 0.489 RESID 12 (Y): HA 4.695 4.695 4.127 0.568 RESID 12 (Y): C 176.560 176.560 175.810 0.750 RESID 12 (Y): CA 57.750 57.750 57.838 -0.088 RESID 12 (Y): CB 38.000 38.000 35.695 2.305 RESID 13 (G): N 109.870 109.870 106.951 2.919 RESID 13 (G): C 175.930 175.930 173.829 2.101 RESID 13 (G): CA 46.000 46.000 44.556 1.444 RESID 13 (G): H 8.500 8.500 8.063 0.437 RESID 17 (L): HA 4.230 4.230 4.294 -0.064 RESID 17 (L): C 179.210 179.210 178.561 0.649 RESID 17 (L): CA 58.400 58.400 57.659 0.741 RESID 17 (L): CB 41.300 41.300 41.448 -0.148 RESID 18 (V): N 117.231 117.231 118.809 -1.578 RESID 18 (V): HA 3.323 3.323 3.624 -0.301 RESID 18 (V): C 178.460 178.460 178.245 0.215 RESID 18 (V): CA 66.866 66.866 66.184 0.682 RESID 18 (V): CB 31.460 31.460 30.545 0.915 RESID 18 (V): H 7.645 7.645 7.443 0.202 RESID 19 (A): N 121.820 121.820 122.486 -0.666 RESID 19 (A): HA 3.816 3.816 3.996 -0.180 RESID 19 (A): C 178.180 178.180 179.221 -1.041 RESID 19 (A): CA 55.576 55.576 55.671 -0.095 RESID 19 (A): CB 20.000 20.000 18.192 1.808 RESID 19 (A): H 8.010 8.010 8.525 -0.515 RESID 20 (E): N 118.960 118.960 118.196 0.764 RESID 20 (E): HA 4.016 4.016 4.019 -0.003 RESID 20 (E): C 180.950 180.950 179.050 1.900 RESID 20 (E): CA 59.666 59.666 59.311 0.355 RESID 20 (E): CB 29.300 29.300 29.335 -0.035 RESID 20 (E): H 8.700 8.700 8.363 0.337 RESID 21 (E): N 121.371 121.371 120.183 1.188 RESID 21 (E): HA 4.044 4.044 4.112 -0.068 RESID 21 (E): C 179.419 179.419 178.844 0.575 RESID 21 (E): CA 59.310 59.310 58.798 0.512 RESID 21 (E): CB 29.561 29.561 29.364 0.197 RESID 21 (E): H 8.632 8.632 8.270 0.362 RESID 22 (A): N 121.329 121.329 123.067 -1.738 RESID 22 (A): HA 4.058 4.058 4.057 0.001 RESID 22 (A): C 178.823 178.823 179.361 -0.538 RESID 22 (A): CA 54.677 54.677 55.666 -0.989 RESID 22 (A): CB 17.643 17.643 18.136 -0.493 RESID 22 (A): H 8.182 8.182 8.587 -0.405 RESID 23 (E): N 119.035 119.035 119.049 -0.014 RESID 23 (E): HA 3.404 3.404 3.980 -0.576 RESID 23 (E): C 178.375 178.375 178.618 -0.243 RESID 23 (E): CA 60.308 60.308 59.769 0.539 RESID 23 (E): CB 28.930 28.930 29.607 -0.677 RESID 23 (E): H 8.387 8.387 8.498 -0.111 RESID 24 (A): N 122.207 122.207 121.667 0.540 RESID 24 (A): HA 4.030 4.030 4.111 -0.081 RESID 24 (A): C 181.132 181.132 179.885 1.247 RESID 24 (A): CA 55.487 55.487 55.035 0.452 RESID 24 (A): CB 18.000 18.000 18.626 -0.626 RESID 24 (A): H 7.535 7.535 7.493 0.042 RESID 25 (I): N 121.059 121.059 120.266 0.793 RESID 25 (I): HA 3.664 3.664 3.736 -0.072 RESID 25 (I): C 178.419 178.419 177.921 0.498 RESID 25 (I): CA 65.108 65.108 65.944 -0.836 RESID 25 (I): CB 38.963 38.963 38.157 0.806 RESID 25 (I): H 7.800 7.800 8.561 -0.761 RESID 26 (L): N 119.307 119.307 120.782 -1.475 RESID 26 (L): HA 4.176 4.176 4.122 0.054 RESID 26 (L): C 179.863 179.863 179.640 0.223 RESID 26 (L): CA 57.946 57.946 58.527 -0.581 RESID 26 (L): CB 41.140 41.140 41.257 -0.117 RESID 26 (L): H 8.509 8.509 8.727 -0.218 RESID 27 (T): N 117.830 117.830 115.832 1.998 RESID 27 (T): HA 4.524 4.524 4.270 0.254 RESID 27 (T): C 179.027 179.027 176.347 2.680 RESID 27 (T): CA 66.000 66.000 66.423 -0.423 RESID 27 (T): CB 68.600 68.600 68.864 -0.264 RESID 27 (T): H 8.796 8.796 8.398 0.398 RESID 28 (A): N 126.313 126.313 122.325 3.988 RESID 28 (A): HA 4.205 4.205 4.130 0.075 RESID 28 (A): C 179.360 179.360 179.558 -0.198 RESID 28 (A): CA 55.000 55.000 54.259 0.741 RESID 28 (A): CB 17.650 17.650 18.265 -0.615 RESID 28 (A): H 7.832 7.832 7.827 0.005 RESID 29 (Q): N 115.527 115.527 116.520 -0.993 RESID 29 (Q): HA 4.127 4.127 4.146 -0.019 RESID 29 (Q): C 176.547 176.547 176.962 -0.415 RESID 29 (Q): CA 56.563 56.563 56.870 -0.307 RESID 29 (Q): CB 29.410 29.410 29.625 -0.215 RESID 29 (Q): H 7.353 7.353 8.297 -0.944 RESID 30 (G): N 105.961 105.961 106.155 -0.194 RESID 30 (G): C 174.785 174.785 173.387 1.398 RESID 30 (G): CA 44.500 44.500 44.571 -0.070 RESID 30 (G): H 7.923 7.923 7.707 0.216 RESID 31 (H): N 119.471 119.471 118.304 1.167 RESID 31 (H): HA 4.835 4.835 5.605 -0.770 RESID 31 (H): C 174.665 174.665 174.449 0.216 RESID 31 (H): CA 55.842 55.842 54.030 1.812 RESID 31 (H): CB 32.000 32.000 31.827 0.173 RESID 31 (H): H 7.558 7.558 8.078 -0.520 RESID 32 (K): N 121.854 121.854 121.824 0.030 RESID 32 (K): HA 4.723 4.723 4.510 0.213 RESID 32 (K): C 174.466 174.466 174.593 -0.127 RESID 32 (K): CA 54.865 54.865 54.812 0.053 RESID 32 (K): CB 32.960 32.960 32.033 0.927 RESID 32 (K): H 8.665 8.665 8.485 0.180 RESID 33 (A): N 130.188 130.188 129.150 1.038 RESID 33 (A): HA 5.818 5.818 5.698 0.120 RESID 33 (A): C 175.567 175.567 176.619 -1.052 RESID 33 (A): CA 49.976 49.976 50.498 -0.522 RESID 33 (A): CB 22.297 22.297 21.796 0.501 RESID 33 (A): H 8.837 8.837 8.165 0.672 RESID 34 (T): N 117.164 117.164 118.259 -1.095 RESID 34 (T): HA 4.359 4.359 4.689 -0.330 RESID 34 (T): C 171.315 171.315 173.343 -2.028 RESID 34 (T): CA 61.840 61.840 61.455 0.385 RESID 34 (T): CB 71.800 71.800 72.385 -0.584 RESID 34 (T): H 7.826 7.826 8.779 -0.953 RESID 35 (V): N 126.650 126.650 124.245 2.405 RESID 35 (V): HA 4.183 4.183 4.324 -0.141 RESID 35 (V): C 174.675 174.675 175.365 -0.690 RESID 35 (V): CA 61.928 61.928 61.987 -0.059 RESID 35 (V): CB 32.650 32.650 31.971 0.679 RESID 35 (V): H 8.496 8.496 8.864 -0.368 RESID 36 (F): N 127.630 127.630 126.914 0.716 RESID 36 (F): HA 4.551 4.551 4.625 -0.074 RESID 36 (F): C 174.347 174.347 174.346 0.001 RESID 36 (F): CA 57.482 57.482 56.580 0.902 RESID 36 (F): CB 40.165 40.165 40.181 -0.016 RESID 36 (F): H 9.164 9.164 9.176 -0.012 RESID 37 (E): N 123.516 123.516 124.727 -1.211 RESID 37 (E): HA 4.470 4.470 4.348 0.122 RESID 37 (E): C 175.954 175.954 176.053 -0.099 RESID 37 (E): CA 55.719 55.719 56.135 -0.416 RESID 37 (E): CB 31.460 31.460 30.773 0.687 RESID 37 (E): H 8.455 8.455 8.655 -0.200 RESID 38 (D): N 120.395 120.395 121.860 -1.465 RESID 38 (D): HA 4.833 4.833 4.466 0.367 RESID 38 (D): C 173.920 173.920 174.675 -0.755 RESID 38 (D): CA 54.477 54.477 54.000 0.477 RESID 38 (D): CB 40.604 40.604 40.480 0.124 RESID 38 (D): H 9.602 9.602 8.639 0.963 RESID 39 (P): HA 4.680 4.680 4.462 0.218 RESID 39 (P): C 176.274 176.274 176.550 -0.276 RESID 39 (P): CA 62.984 62.984 63.634 -0.650 RESID 39 (P): CB 34.400 34.400 33.041 1.359 RESID 40 (E): N 119.026 119.026 122.436 -3.410 RESID 40 (E): HA 4.728 4.728 4.494 0.234 RESID 40 (E): C 177.827 177.827 177.415 0.412 RESID 40 (E): CA 53.970 53.970 55.344 -1.374 RESID 40 (E): CB 33.400 33.400 31.029 2.371 RESID 40 (E): H 9.178 9.178 8.393 0.785 RESID 41 (L): N 123.708 123.708 124.678 -0.970 RESID 41 (L): HA 3.894 3.894 4.216 -0.322 RESID 41 (L): C 178.730 178.730 178.220 0.510 RESID 41 (L): CA 58.407 58.407 57.656 0.751 RESID 41 (L): CB 41.653 41.653 41.811 -0.158 RESID 41 (L): H 9.160 9.160 8.831 0.329 RESID 42 (S): N 110.500 110.500 114.627 -4.127 RESID 42 (S): HA 4.010 4.010 4.289 -0.279 RESID 42 (S): C 176.300 176.300 175.056 1.244 RESID 42 (S): CA 61.600 61.600 60.834 0.766 RESID 42 (S): CB 62.140 62.140 62.809 -0.669 RESID 42 (S): H 8.415 8.415 8.596 -0.181 RESID 43 (D): N 119.770 119.770 121.112 -1.342 RESID 43 (D): HA 4.457 4.457 4.639 -0.182 RESID 43 (D): C 176.150 176.150 176.524 -0.374 RESID 43 (D): CA 56.750 56.750 55.757 0.994 RESID 43 (D): CB 42.700 42.700 40.767 1.933 RESID 43 (D): H 7.690 7.690 7.934 -0.244 RESID 44 (W): N 118.500 118.500 121.169 -2.669 RESID 44 (W): HA 4.210 4.210 4.394 -0.184 RESID 44 (W): C 177.150 177.150 177.719 -0.569 RESID 44 (W): CA 59.387 59.387 59.056 0.331 RESID 44 (W): CB 30.310 30.310 30.409 -0.099 RESID 44 (W): H 7.464 7.464 7.485 -0.021 RESID 45 (L): N 114.100 114.100 120.872 -6.772 RESID 45 (L): HA 4.175 4.175 4.045 0.130 RESID 45 (L): C 176.300 176.300 175.944 0.356 RESID 45 (L): CA 59.560 59.560 60.434 -0.873 RESID 45 (L): CB 39.220 39.220 39.311 -0.091 RESID 45 (L): H 7.550 7.550 8.535 -0.985 RESID 46 (P): HA 4.380 4.380 4.280 0.100 RESID 46 (P): C 176.799 176.799 176.667 0.132 RESID 46 (P): CA 65.287 65.287 64.213 1.074 RESID 46 (P): CB 31.600 31.600 30.833 0.767 RESID 47 (Y): N 113.790 113.790 117.654 -3.864 RESID 47 (Y): HA 4.120 4.120 4.686 -0.566 RESID 47 (Y): C 175.730 175.730 177.647 -1.917 RESID 47 (Y): CA 59.200 59.200 57.319 1.881 RESID 47 (Y): CB 38.016 38.016 38.047 -0.031 RESID 47 (Y): H 8.291 8.291 8.262 0.029 RESID 48 (Q): N 116.524 116.524 120.038 -3.514 RESID 48 (Q): HA 3.885 3.885 3.971 -0.086 RESID 48 (Q): C 174.381 174.381 176.280 -1.899 RESID 48 (Q): CA 59.826 59.826 59.408 0.418 RESID 48 (Q): CB 31.000 31.000 28.879 2.121 RESID 48 (Q): H 7.300 7.300 7.553 -0.253 RESID 49 (D): N 114.657 114.657 111.536 3.121 RESID 49 (D): HA 4.687 4.687 4.635 0.052 RESID 49 (D): C 176.307 176.307 175.615 0.692 RESID 49 (D): CA 51.735 51.735 53.948 -2.213 RESID 49 (D): CB 40.200 40.200 40.549 -0.349 RESID 49 (D): H 7.854 7.854 8.339 -0.485 RESID 50 (K): N 123.514 123.514 118.837 4.677 RESID 50 (K): HA 4.590 4.590 4.127 0.463 RESID 50 (K): C 172.964 172.964 174.231 -1.267 RESID 50 (K): CA 54.693 54.693 54.891 -0.198 RESID 50 (K): CB 33.500 33.500 35.436 -1.936 RESID 50 (K): H 7.833 7.833 7.517 0.316 RESID 51 (Y): N 118.375 118.375 115.895 2.480 RESID 51 (Y): HA 6.055 6.055 5.771 0.284 RESID 51 (Y): C 175.875 175.875 176.027 -0.152 RESID 51 (Y): CA 56.421 56.421 56.097 0.324 RESID 51 (Y): CB 42.477 42.477 41.099 1.378 RESID 51 (Y): H 7.745 7.745 7.966 -0.221 RESID 52 (V): N 112.527 112.527 115.681 -3.154 RESID 52 (V): HA 5.500 5.500 4.852 0.648 RESID 52 (V): C 173.910 173.910 174.114 -0.204 RESID 52 (V): CA 58.696 58.696 60.973 -2.277 RESID 52 (V): CB 36.492 36.492 35.088 1.404 RESID 52 (V): H 8.673 8.673 8.558 0.115 RESID 53 (L): N 124.294 124.294 124.945 -0.651 RESID 53 (L): HA 4.900 4.900 5.362 -0.462 RESID 53 (L): C 175.070 175.070 174.768 0.302 RESID 53 (L): CA 52.566 52.566 53.112 -0.546 RESID 53 (L): CB 45.230 45.230 46.158 -0.929 RESID 53 (L): H 9.137 9.137 9.233 -0.096 RESID 54 (V): N 127.850 127.850 127.346 0.504 RESID 54 (V): HA 4.510 4.510 4.586 -0.076 RESID 54 (V): C 174.030 174.030 174.513 -0.483 RESID 54 (V): CA 61.825 61.825 61.743 0.082 RESID 54 (V): CB 32.691 32.691 33.343 -0.652 RESID 54 (V): H 8.619 8.619 8.904 -0.285 RESID 55 (V): N 127.181 127.181 128.227 -1.046 RESID 55 (V): HA 5.085 5.085 4.892 0.193 RESID 55 (V): C 174.942 174.942 174.529 0.413 RESID 55 (V): CA 60.069 60.069 60.726 -0.657 RESID 55 (V): CB 33.222 33.222 33.256 -0.034 RESID 55 (V): H 8.578 8.578 9.059 -0.481 RESID 56 (T): N 117.420 117.420 122.641 -5.221 RESID 56 (T): HA 5.590 5.590 5.185 0.405 RESID 56 (T): C 172.640 172.640 172.683 -0.043 RESID 56 (T): CA 59.359 59.359 60.408 -1.049 RESID 56 (T): CB 70.715 70.715 70.702 0.013 RESID 56 (T): H 8.710 8.710 8.809 -0.099 RESID 57 (S): HA 5.250 5.250 4.979 0.271 RESID 57 (S): CA 57.730 57.730 56.720 1.010 RESID 57 (S): CB 64.500 64.500 64.146 0.354 RESID 57 (S): H 8.075 8.075 8.418 -0.343 RESID 58 (T): H 7.900 7.900 8.851 -0.951 RESID 59 (T): HA 4.900 4.900 3.893 1.007 RESID 59 (T): CA 61.200 61.200 65.415 -4.215 RESID 59 (T): CB 73.400 73.400 68.392 5.008 RESID 59 (T): H 9.230 9.230 8.219 1.011 RESID 60 (G): CA 46.500 46.500 45.719 0.781 RESID 61 (Q): HA 4.406 4.406 4.044 0.362 RESID 61 (Q): C 175.950 175.950 176.235 -0.285 RESID 61 (Q): CA 55.350 55.350 56.671 -1.321 RESID 61 (Q): CB 29.160 29.160 28.163 0.997 RESID 62 (G): N 108.420 108.420 106.834 1.586 RESID 62 (G): C 173.134 173.134 173.546 -0.412 RESID 62 (G): CA 45.784 45.784 44.817 0.967 RESID 62 (G): H 8.073 8.073 8.076 -0.003 RESID 63 (D): N 118.400 118.400 120.034 -1.634 RESID 63 (D): HA 4.780 4.780 4.697 0.083 RESID 63 (D): CA 53.296 53.296 52.693 0.603 RESID 63 (D): CB 42.740 42.740 42.773 -0.033 RESID 63 (D): H 7.248 7.248 7.651 -0.403 RESID 64 (L): HA 4.400 4.400 4.436 -0.036 RESID 64 (L): CA 53.150 53.150 52.320 0.830 RESID 64 (L): CB 41.687 41.687 42.491 -0.804 RESID 64 (L): H 8.445 8.445 8.014 0.431 RESID 65 (P): HA 4.293 4.293 4.377 -0.084 RESID 65 (P): CA 62.344 62.344 62.412 -0.068 RESID 65 (P): CB 32.480 32.480 32.608 -0.127 RESID 66 (D): N 121.200 121.200 123.094 -1.894 RESID 66 (D): HA 4.260 4.260 4.371 -0.111 RESID 66 (D): CA 57.630 57.630 56.352 1.278 RESID 66 (D): CB 40.800 40.800 40.894 -0.094 RESID 66 (D): H 8.605 8.605 8.640 -0.035 RESID 67 (S): HA 4.292 4.292 4.201 0.091 RESID 67 (S): C 175.650 175.650 175.124 0.526 RESID 67 (S): CA 60.500 60.500 60.899 -0.399 RESID 67 (S): CB 63.530 63.530 63.774 -0.244 RESID 68 (I): N 120.550 120.550 120.905 -0.355 RESID 68 (I): HA 5.110 5.110 4.437 0.673 RESID 68 (I): C 174.713 174.713 176.596 -1.883 RESID 68 (I): CA 60.400 60.400 60.763 -0.363 RESID 68 (I): CB 43.240 43.240 39.390 3.850 RESID 68 (I): H 7.870 7.870 7.494 0.376 RESID 69 (V): N 125.740 125.740 123.348 2.392 RESID 69 (V): HA 3.745 3.745 3.635 0.110 RESID 69 (V): C 174.500 174.500 174.979 -0.479 RESID 69 (V): CA 68.550 68.550 69.455 -0.905 RESID 69 (V): CB 30.130 30.130 29.462 0.668 RESID 69 (V): H 7.428 7.428 8.502 -1.074 RESID 70 (P): HA 4.292 4.292 4.327 -0.035 RESID 70 (P): C 180.820 180.820 178.848 1.972 RESID 70 (P): CA 66.470 66.470 66.013 0.457 RESID 70 (P): CB 30.657 30.657 31.217 -0.560 RESID 71 (L): N 119.467 119.467 120.323 -0.856 RESID 71 (L): HA 3.845 3.845 4.027 -0.182 RESID 71 (L): C 176.489 176.489 178.347 -1.858 RESID 71 (L): CA 58.207 58.207 57.923 0.284 RESID 71 (L): CB 41.486 41.486 41.766 -0.280 RESID 71 (L): H 7.918 7.918 7.364 0.554 RESID 72 (F): N 119.361 119.361 119.294 0.067 RESID 72 (F): HA 3.145 3.145 3.285 -0.140 RESID 72 (F): C 175.968 175.968 177.121 -1.153 RESID 72 (F): CA 61.821 61.821 61.675 0.146 RESID 72 (F): CB 39.547 39.547 38.657 0.890 RESID 72 (F): H 7.903 7.903 8.633 -0.730 RESID 73 (Q): N 116.100 116.100 117.082 -0.982 RESID 73 (Q): HA 3.527 3.527 3.653 -0.126 RESID 73 (Q): C 177.871 177.871 178.528 -0.657 RESID 73 (Q): CA 58.140 58.140 58.751 -0.611 RESID 73 (Q): CB 28.147 28.147 28.479 -0.332 RESID 73 (Q): H 9.042 9.042 8.747 0.295 RESID 74 (G): N 107.110 107.110 108.621 -1.511 RESID 74 (G): C 175.894 175.894 176.062 -0.168 RESID 74 (G): CA 47.280 47.280 46.862 0.418 RESID 74 (G): H 8.045 8.045 8.012 0.033 RESID 75 (I): N 123.629 123.629 122.788 0.841 RESID 75 (I): HA 3.050 3.050 3.343 -0.293 RESID 75 (I): C 178.622 178.622 177.101 1.521 RESID 75 (I): CA 65.257 65.257 64.817 0.440 RESID 75 (I): CB 37.968 37.968 37.372 0.596 RESID 75 (I): H 8.174 8.174 8.101 0.073 RESID 76 (K): N 119.363 119.363 118.381 0.982 RESID 76 (K): HA 3.305 3.305 3.777 -0.472 RESID 76 (K): C 177.909 177.909 178.201 -0.292 RESID 76 (K): CA 59.705 59.705 59.216 0.489 RESID 76 (K): CB 32.350 32.350 31.933 0.417 RESID 76 (K): H 7.600 7.600 7.502 0.098 RESID 77 (D): N 115.190 115.190 118.186 -2.996 RESID 77 (D): HA 4.482 4.482 4.636 -0.154 RESID 77 (D): C 178.825 178.825 178.030 0.795 RESID 77 (D): CA 56.280 56.280 55.711 0.570 RESID 77 (D): CB 41.190 41.190 41.874 -0.684 RESID 77 (D): H 8.482 8.482 8.200 0.282 RESID 78 (S): N 112.576 112.576 115.816 -3.240 RESID 78 (S): HA 4.728 4.728 4.382 0.346 RESID 78 (S): C 174.556 174.556 174.965 -0.409 RESID 78 (S): CA 60.045 60.045 59.829 0.216 RESID 78 (S): CB 64.643 64.643 63.997 0.646 RESID 78 (S): H 8.273 8.273 7.969 0.304 RESID 79 (L): N 120.833 120.833 121.133 -0.300 RESID 79 (L): HA 4.815 4.815 4.384 0.431 RESID 79 (L): C 176.251 176.251 178.784 -2.533 RESID 79 (L): CA 53.960 53.960 56.176 -2.216 RESID 79 (L): CB 39.196 39.196 42.155 -2.959 RESID 79 (L): H 7.025 7.025 7.419 -0.394 RESID 80 (G): N 108.861 108.861 106.956 1.905 RESID 80 (G): C 173.623 173.623 173.615 0.008 RESID 80 (G): CA 46.229 46.229 46.495 -0.266 RESID 80 (G): H 7.499 7.499 8.147 -0.648 RESID 81 (F): N 121.441 121.441 119.244 2.197 RESID 81 (F): HA 5.060 5.060 4.774 0.286 RESID 81 (F): C 174.411 174.411 172.504 1.907 RESID 81 (F): CA 57.211 57.211 56.981 0.230 RESID 81 (F): CB 40.620 40.620 41.454 -0.834 RESID 81 (F): H 8.018 8.018 7.459 0.559 RESID 82 (Q): N 126.480 126.480 121.853 4.627 RESID 82 (Q): HA 4.890 4.890 4.579 0.311 RESID 82 (Q): C 172.700 172.700 173.377 -0.677 RESID 82 (Q): CA 54.177 54.177 51.879 2.298 RESID 82 (Q): CB 32.600 32.600 30.882 1.718 RESID 82 (Q): H 9.588 9.588 7.321 2.267 RESID 83 (P): HA 4.373 4.373 4.381 -0.008 RESID 83 (P): C 178.163 178.163 176.674 1.489 RESID 83 (P): CA 63.691 63.691 64.072 -0.381 RESID 83 (P): CB 31.865 31.865 32.768 -0.903 RESID 84 (N): N 116.900 116.900 114.052 2.848 RESID 84 (N): HA 4.769 4.769 4.867 -0.098 RESID 84 (N): C 173.332 173.332 173.766 -0.434 RESID 84 (N): CA 52.560 52.560 52.608 -0.048 RESID 84 (N): CB 39.260 39.260 40.584 -1.323 RESID 84 (N): H 8.578 8.578 8.135 0.443 RESID 85 (L): N 124.380 124.380 122.962 1.418 RESID 85 (L): HA 4.046 4.046 4.324 -0.278 RESID 85 (L): C 175.880 175.880 175.779 0.101 RESID 85 (L): CA 55.842 55.842 54.947 0.895 RESID 85 (L): CB 42.300 42.300 43.172 -0.872 RESID 85 (L): H 7.240 7.240 7.662 -0.422 RESID 86 (R): N 128.715 128.715 124.553 4.162 RESID 86 (R): HA 5.794 5.794 5.092 0.702 RESID 86 (R): C 175.554 175.554 174.595 0.959 RESID 86 (R): CA 54.442 54.442 54.205 0.237 RESID 86 (R): CB 32.873 32.873 34.783 -1.910 RESID 86 (R): H 7.732 7.732 8.162 -0.430 RESID 87 (Y): N 117.420 117.420 120.140 -2.720 RESID 87 (Y): HA 6.765 6.765 5.638 1.127 RESID 87 (Y): C 172.931 172.931 173.247 -0.316 RESID 87 (Y): CA 55.261 55.261 56.492 -1.231 RESID 87 (Y): CB 44.938 44.938 42.137 2.801 RESID 87 (Y): H 8.783 8.783 8.204 0.579 RESID 88 (G): N 107.765 107.765 106.104 1.661 RESID 88 (G): C 172.621 172.621 170.976 1.645 RESID 88 (G): CA 43.861 43.861 42.682 1.179 RESID 88 (G): H 8.905 8.905 8.941 -0.036 RESID 89 (V): N 118.180 118.180 117.983 0.197 RESID 89 (V): HA 5.001 5.001 4.952 0.049 RESID 89 (V): C 172.939 172.939 172.876 0.063 RESID 89 (V): CA 60.999 60.999 60.080 0.919 RESID 89 (V): CB 36.398 36.398 35.050 1.348 RESID 89 (V): H 7.499 7.499 8.124 -0.625 RESID 90 (I): N 125.000 125.000 126.771 -1.771 RESID 90 (I): HA 4.127 4.127 4.257 -0.130 RESID 90 (I): C 173.099 173.099 173.846 -0.747 RESID 90 (I): CA 60.488 60.488 59.397 1.091 RESID 90 (I): CB 40.398 40.398 40.544 -0.146 RESID 90 (I): H 8.810 8.810 8.767 0.043 RESID 91 (A): N 129.036 129.036 129.845 -0.809 RESID 91 (A): HA 5.326 5.326 5.405 -0.079 RESID 91 (A): C 174.000 174.000 175.817 -1.817 RESID 91 (A): CA 49.000 49.000 49.664 -0.665 RESID 91 (A): CB 22.100 22.100 21.148 0.952 RESID 91 (A): H 9.253 9.253 8.927 0.326 RESID 92 (L): HA 4.931 4.931 5.124 -0.193 RESID 92 (L): C 177.366 177.366 176.382 0.984 RESID 92 (L): CA 54.917 54.917 54.217 0.700 RESID 92 (L): CB 43.400 43.400 46.119 -2.719 RESID 93 (G): N 110.663 110.663 107.741 2.922 RESID 93 (G): C 172.029 172.029 172.282 -0.253 RESID 93 (G): CA 45.730 45.730 45.873 -0.143 RESID 93 (G): H 8.687 8.687 9.056 -0.369 RESID 94 (D): N 119.304 119.304 121.278 -1.974 RESID 94 (D): HA 5.260 5.260 4.924 0.336 RESID 94 (D): C 176.978 176.978 177.651 -0.673 RESID 94 (D): CA 53.607 53.607 53.187 0.420 RESID 94 (D): CB 43.000 43.000 41.802 1.198 RESID 94 (D): H 8.129 8.129 8.409 -0.280 RESID 95 (S): N 123.897 123.897 122.657 1.240 RESID 95 (S): HA 3.895 3.895 4.456 -0.561 RESID 95 (S): C 175.243 175.243 175.403 -0.160 RESID 95 (S): CA 60.183 60.183 59.599 0.584 RESID 95 (S): CB 61.700 61.700 62.798 -1.098 RESID 95 (S): H 8.878 8.878 8.603 0.275 RESID 96 (S): N 119.248 119.248 116.703 2.545 RESID 96 (S): HA 4.209 4.209 4.209 0.000 RESID 96 (S): C 173.900 173.900 174.928 -1.028 RESID 96 (S): CA 60.197 60.197 59.847 0.350 RESID 96 (S): CB 63.000 63.000 63.441 -0.441 RESID 96 (S): H 9.124 9.124 8.255 0.869 RESID 97 (Y): N 120.889 120.889 119.905 0.984 RESID 97 (Y): HA 4.888 4.888 4.447 0.441 RESID 97 (Y): C 175.972 175.972 176.239 -0.267 RESID 97 (Y): CA 55.750 55.750 58.572 -2.822 RESID 97 (Y): CB 39.820 39.820 38.958 0.862 RESID 97 (Y): H 7.664 7.664 7.388 0.276 RESID 98 (V): N 116.952 116.952 118.595 -1.643 RESID 98 (V): HA 4.060 4.060 3.991 0.069 RESID 98 (V): C 175.969 175.969 176.632 -0.663 RESID 98 (V): CA 62.840 62.840 62.675 0.165 RESID 98 (V): CB 32.600 32.600 32.053 0.547 RESID 98 (V): H 7.970 7.970 8.221 -0.251 RESID 99 (N): N 118.156 118.156 114.461 3.695 RESID 99 (N): HA 4.511 4.511 4.368 0.143 RESID 99 (N): C 174.329 174.329 174.611 -0.282 RESID 99 (N): CA 53.031 53.031 53.842 -0.811 RESID 99 (N): CB 37.238 37.238 36.590 0.648 RESID 99 (N): H 8.296 8.296 8.682 -0.386 RESID 100 (F): N 118.649 118.649 119.353 -0.704 RESID 100 (F): HA 4.415 4.415 4.266 0.149 RESID 100 (F): C 174.400 174.400 175.946 -1.546 RESID 100 (F): CA 58.190 58.190 59.949 -1.759 RESID 100 (F): CB 39.679 39.679 39.513 0.166 RESID 100 (F): H 7.855 7.855 8.352 -0.497 RESID 101 (C): HA 3.585 3.585 3.672 -0.087 RESID 101 (C): CA 62.740 62.740 60.066 2.674 RESID 101 (C): CB 26.000 26.000 25.739 0.261 RESID 101 (C): H 9.240 9.240 8.498 0.742 RESID 102 (N): HA 4.220 4.220 4.421 -0.201 RESID 102 (N): CA 57.200 57.200 55.958 1.242 RESID 102 (N): CB 38.600 38.600 38.572 0.028 RESID 102 (N): H 8.300 8.300 7.932 0.368 RESID 103 (G): C 175.690 175.690 175.900 -0.210 RESID 103 (G): CA 47.350 47.350 46.975 0.375 RESID 104 (G): N 106.150 106.150 109.362 -3.212 RESID 104 (G): C 174.570 174.570 176.233 -1.663 RESID 104 (G): CA 47.350 47.350 46.098 1.252 RESID 104 (G): H 7.108 7.108 7.629 -0.521 RESID 105 (K): N 120.732 120.732 122.243 -1.511 RESID 105 (K): HA 3.937 3.937 3.986 -0.049 RESID 105 (K): C 179.706 179.706 179.008 0.698 RESID 105 (K): CA 60.308 60.308 59.813 0.494 RESID 105 (K): CB 31.797 31.797 32.199 -0.402 RESID 105 (K): H 7.708 7.708 7.613 0.095 RESID 106 (Q): N 119.087 119.087 117.400 1.687 RESID 106 (Q): HA 4.142 4.142 4.214 -0.072 RESID 106 (Q): C 179.418 179.418 178.452 0.966 RESID 106 (Q): CA 58.875 58.875 58.344 0.531 RESID 106 (Q): CB 28.759 28.759 28.328 0.431 RESID 106 (Q): H 8.738 8.738 8.489 0.249 RESID 107 (F): N 123.088 123.088 119.629 3.459 RESID 107 (F): HA 4.250 4.250 4.287 -0.037 RESID 107 (F): C 178.403 178.403 177.834 0.569 RESID 107 (F): CA 62.185 62.185 61.976 0.209 RESID 107 (F): CB 39.451 39.451 38.919 0.532 RESID 107 (F): H 7.922 7.922 7.749 0.173 RESID 108 (D): N 117.118 117.118 120.158 -3.040 RESID 108 (D): HA 4.374 4.374 4.599 -0.225 RESID 108 (D): C 176.973 176.973 178.018 -1.045 RESID 108 (D): CA 58.429 58.429 57.740 0.688 RESID 108 (D): CB 44.123 44.123 41.058 3.065 RESID 108 (D): H 8.305 8.305 8.060 0.245 RESID 109 (A): N 118.590 118.590 122.776 -4.186 RESID 109 (A): HA 4.050 4.050 4.095 -0.045 RESID 109 (A): C 180.430 180.430 179.657 0.773 RESID 109 (A): CA 55.196 55.196 55.095 0.101 RESID 109 (A): CB 18.107 18.107 18.351 -0.244 RESID 109 (A): H 8.332 8.332 7.921 0.411 RESID 110 (L): N 120.402 120.402 120.135 0.267 RESID 110 (L): HA 4.085 4.085 3.828 0.257 RESID 110 (L): C 177.801 177.801 179.002 -1.201 RESID 110 (L): CA 57.640 57.640 57.591 0.049 RESID 110 (L): CB 41.756 41.756 40.896 0.860 RESID 110 (L): H 7.868 7.868 7.839 0.029 RESID 111 (L): N 116.945 116.945 117.284 -0.339 RESID 111 (L): HA 3.718 3.718 3.807 -0.089 RESID 111 (L): C 179.838 179.838 179.395 0.443 RESID 111 (L): CA 57.965 57.965 57.811 0.154 RESID 111 (L): CB 38.860 38.860 41.358 -2.498 RESID 111 (L): H 7.704 7.704 7.421 0.283 RESID 112 (Q): N 118.484 118.484 117.641 0.843 RESID 112 (Q): HA 4.141 4.141 4.117 0.024 RESID 112 (Q): C 181.218 181.218 178.733 2.485 RESID 112 (Q): CA 58.966 58.966 57.817 1.149 RESID 112 (Q): CB 29.260 29.260 27.975 1.285 RESID 112 (Q): H 8.441 8.441 7.684 0.757 RESID 113 (E): N 122.905 122.905 118.437 4.468 RESID 113 (E): HA 4.181 4.181 4.080 0.101 RESID 113 (E): C 178.001 178.001 177.978 0.023 RESID 113 (E): CA 58.985 58.985 58.375 0.610 RESID 113 (E): CB 29.270 29.270 29.292 -0.022 RESID 113 (E): H 8.305 8.305 8.071 0.234 RESID 114 (Q): N 117.332 117.332 117.282 0.050 RESID 114 (Q): HA 4.595 4.595 4.268 0.327 RESID 114 (Q): C 174.538 174.538 177.015 -2.477 RESID 114 (Q): CA 56.417 56.417 57.713 -1.296 RESID 114 (Q): CB 25.830 25.830 30.027 -4.197 RESID 114 (Q): H 7.520 7.520 7.504 0.016 RESID 115 (S): N 109.100 109.100 109.622 -0.522 RESID 115 (S): HA 4.200 4.200 4.447 -0.247 RESID 115 (S): C 172.302 172.302 173.073 -0.771 RESID 115 (S): CA 60.400 60.400 58.478 1.922 RESID 115 (S): CB 61.325 61.325 64.900 -3.575 RESID 115 (S): H 7.950 7.950 8.112 -0.162 RESID 116 (A): N 121.059 121.059 124.798 -3.739 RESID 116 (A): HA 4.794 4.794 4.276 0.518 RESID 116 (A): C 176.774 176.774 176.342 0.432 RESID 116 (A): CA 51.690 51.690 52.228 -0.538 RESID 116 (A): CB 21.365 21.365 20.328 1.037 RESID 116 (A): H 7.813 7.813 7.951 -0.138 RESID 117 (Q): N 118.000 118.000 118.857 -0.857 RESID 117 (Q): HA 4.618 4.618 4.644 -0.026 RESID 117 (Q): C 173.769 173.769 175.578 -1.809 RESID 117 (Q): CA 54.556 54.556 54.733 -0.177 RESID 117 (Q): CB 30.735 30.735 30.778 -0.043 RESID 117 (Q): H 8.591 8.591 8.471 0.120 RESID 118 (R): N 127.947 127.947 120.033 7.914 RESID 118 (R): HA 3.308 3.308 5.094 -1.786 RESID 118 (R): C 176.758 176.758 174.979 1.779 RESID 118 (R): CA 56.186 56.186 54.827 1.359 RESID 118 (R): CB 30.310 30.310 33.753 -3.443 RESID 118 (R): H 8.659 8.659 8.528 0.131 RESID 119 (V): N 131.939 131.939 120.637 11.302 RESID 119 (V): HA 4.113 4.113 4.231 -0.118 RESID 119 (V): C 176.775 176.775 175.615 1.160 RESID 119 (V): CA 62.174 62.174 60.737 1.437 RESID 119 (V): CB 32.394 32.394 33.495 -1.101 RESID 119 (V): H 9.520 9.520 8.721 0.799 RESID 120 (G): N 116.074 116.074 107.350 8.724 RESID 120 (G): C 172.757 172.757 174.322 -1.565 RESID 120 (G): CA 43.898 43.898 45.060 -1.162 RESID 120 (G): H 8.755 8.755 8.303 0.452 RESID 121 (E): N 118.754 118.754 121.448 -2.694 RESID 121 (E): HA 4.666 4.666 4.219 0.447 RESID 121 (E): C 177.419 177.419 177.362 0.057 RESID 121 (E): CA 54.491 54.491 57.325 -2.834 RESID 121 (E): CB 31.498 31.498 30.495 1.003 RESID 121 (E): H 8.594 8.594 8.539 0.055 RESID 122 (M): N 122.642 122.642 121.824 0.818 RESID 122 (M): HA 4.415 4.415 4.861 -0.446 RESID 122 (M): C 175.351 175.351 175.058 0.293 RESID 122 (M): CA 57.024 57.024 54.889 2.135 RESID 122 (M): CB 34.210 34.210 33.288 0.922 RESID 122 (M): H 8.892 8.892 8.420 0.472 RESID 123 (L): N 129.535 129.535 122.305 7.230 RESID 123 (L): HA 4.350 4.350 4.403 -0.053 RESID 123 (L): C 173.124 173.124 174.456 -1.332 RESID 123 (L): CA 53.739 53.739 53.004 0.735 RESID 123 (L): CB 41.078 41.078 42.578 -1.500 RESID 123 (L): H 7.868 7.868 7.542 0.326 RESID 124 (L): N 127.120 127.120 126.026 1.094 RESID 124 (L): HA 5.055 5.055 4.679 0.376 RESID 124 (L): C 176.379 176.379 176.175 0.204 RESID 124 (L): CA 53.550 53.550 53.240 0.309 RESID 124 (L): CB 41.378 41.378 42.653 -1.275 RESID 124 (L): H 8.346 8.346 8.277 0.069 RESID 125 (I): N 124.337 124.337 125.659 -1.322 RESID 125 (I): HA 4.180 4.180 4.233 -0.053 RESID 125 (I): C 174.303 174.303 174.987 -0.684 RESID 125 (I): CA 61.100 61.100 61.000 0.100 RESID 125 (I): CB 39.943 39.943 40.811 -0.868 RESID 125 (I): H 8.974 8.974 8.750 0.224 RESID 126 (D): N 127.113 127.113 129.031 -1.918 RESID 126 (D): HA 5.115 5.115 5.521 -0.406 RESID 126 (D): C 176.766 176.766 176.476 0.290 RESID 126 (D): CA 51.847 51.847 53.737 -1.890 RESID 126 (D): CB 41.100 41.100 40.236 0.864 RESID 126 (D): H 9.397 9.397 8.977 0.420 RESID 127 (A): N 131.178 131.178 130.281 0.897 RESID 127 (A): HA 4.316 4.316 4.593 -0.277 RESID 127 (A): C 178.530 178.530 178.332 0.198 RESID 127 (A): CA 53.847 53.847 54.095 -0.248 RESID 127 (A): CB 18.792 18.792 19.217 -0.425 RESID 127 (A): H 9.696 9.696 8.798 0.898 RESID 128 (S): N 112.064 112.064 113.256 -1.192 RESID 128 (S): HA 4.224 4.224 4.162 0.062 RESID 128 (S): C 175.000 175.000 175.564 -0.564 RESID 128 (S): CA 61.246 61.246 60.489 0.757 RESID 128 (S): CB 63.310 63.310 63.379 -0.069 RESID 128 (S): H 8.373 8.373 8.298 0.075 RESID 129 (E): N 119.468 119.468 119.029 0.439 RESID 129 (E): HA 4.400 4.400 4.485 -0.085 RESID 129 (E): C 175.947 175.947 175.941 0.006 RESID 129 (E): CA 56.415 56.415 56.543 -0.128 RESID 129 (E): CB 31.730 31.730 31.948 -0.218 RESID 129 (E): H 7.267 7.267 7.642 -0.375 RESID 130 (N): N 115.968 115.968 118.658 -2.690 RESID 130 (N): HA 5.166 5.166 5.132 0.034 RESID 130 (N): C 172.000 172.000 173.940 -1.940 RESID 130 (N): CA 50.223 50.223 50.694 -0.471 RESID 130 (N): CB 39.666 39.666 39.822 -0.156 RESID 130 (N): H 8.072 8.072 8.396 -0.324 RESID 131 (P): HA 4.550 4.550 4.576 -0.026 RESID 131 (P): C 176.400 176.400 176.413 -0.013 RESID 131 (P): CA 63.500 63.500 63.535 -0.035 RESID 131 (P): CB 32.300 32.300 31.870 0.430 RESID 132 (E): N 119.000 119.000 119.107 -0.107 RESID 132 (E): HA 5.020 5.020 4.793 0.227 RESID 132 (E): C 174.200 174.200 175.291 -1.091 RESID 132 (E): CA 53.000 53.000 53.184 -0.184 RESID 132 (E): CB 29.700 29.700 29.101 0.599 RESID 132 (E): H 7.690 7.690 8.107 -0.417 RESID 133 (P): HA 4.000 4.000 4.250 -0.250 RESID 133 (P): C 177.391 177.391 178.194 -0.803 RESID 133 (P): CA 65.469 65.469 65.070 0.398 RESID 133 (P): CB 32.145 32.145 31.984 0.161 RESID 134 (E): N 122.846 122.846 118.298 4.548 RESID 134 (E): HA 5.220 5.220 4.197 1.023 RESID 134 (E): C 178.385 178.385 178.837 -0.452 RESID 134 (E): CA 57.592 57.592 59.190 -1.598 RESID 134 (E): CB 26.590 26.590 28.696 -2.106 RESID 134 (E): H 10.707 10.707 8.872 1.835 RESID 135 (T): N 113.016 113.016 111.058 1.958 RESID 135 (T): HA 4.182 4.182 4.180 0.002 RESID 135 (T): C 176.460 176.460 175.966 0.494 RESID 135 (T): CA 64.752 64.752 65.080 -0.328 RESID 135 (T): CB 69.248 69.248 68.845 0.403 RESID 135 (T): H 8.168 8.168 8.178 -0.010 RESID 136 (E): N 118.978 118.978 121.603 -2.625 RESID 136 (E): HA 4.564 4.564 4.425 0.139 RESID 136 (E): C 178.370 178.370 178.583 -0.213 RESID 136 (E): CA 56.913 56.913 58.164 -1.251 RESID 136 (E): CB 32.100 32.100 30.449 1.651 RESID 136 (E): H 7.680 7.680 7.707 -0.027 RESID 137 (S): N 116.501 116.501 115.815 0.686 RESID 137 (S): HA 4.033 4.033 4.246 -0.213 RESID 137 (S): C 175.670 175.670 176.591 -0.921 RESID 137 (S): CA 62.330 62.330 61.957 0.373 RESID 137 (S): CB 61.380 61.380 63.126 -1.746 RESID 137 (S): H 8.824 8.824 8.347 0.477 RESID 138 (N): N 123.517 123.517 121.203 2.314 RESID 138 (N): HA 4.591 4.591 4.763 -0.172 RESID 138 (N): C 175.700 175.700 175.358 0.342 RESID 138 (N): CA 57.486 57.486 57.593 -0.107 RESID 138 (N): CB 34.253 34.253 37.100 -2.847 RESID 138 (N): H 8.564 8.564 8.438 0.126 RESID 139 (P): HA 4.455 4.455 4.417 0.038 RESID 139 (P): C 180.033 180.033 178.420 1.613 RESID 139 (P): CA 65.610 65.610 65.273 0.337 RESID 139 (P): CB 30.536 30.536 31.285 -0.749 RESID 140 (W): N 119.700 119.700 121.623 -1.923 RESID 140 (W): HA 4.333 4.333 4.459 -0.126 RESID 140 (W): C 179.195 179.195 177.671 1.524 RESID 140 (W): CA 62.180 62.180 61.938 0.242 RESID 140 (W): CB 30.751 30.751 29.685 1.066 RESID 140 (W): H 7.057 7.057 7.467 -0.410 RESID 141 (V): N 122.879 122.879 118.698 4.181 RESID 141 (V): HA 3.736 3.736 3.691 0.045 RESID 141 (V): C 177.416 177.416 178.666 -1.250 RESID 141 (V): CA 66.716 66.716 67.237 -0.521 RESID 141 (V): CB 31.432 31.432 31.240 0.192 RESID 141 (V): H 9.629 9.629 8.871 0.758 RESID 142 (E): N 119.965 119.965 120.323 -0.358 RESID 142 (E): HA 3.732 3.732 3.962 -0.230 RESID 142 (E): C 178.800 178.800 178.562 0.238 RESID 142 (E): CA 59.332 59.332 59.832 -0.500 RESID 142 (E): CB 29.560 29.560 29.674 -0.114 RESID 142 (E): H 8.551 8.551 8.196 0.355 RESID 143 (H): N 115.364 115.364 119.572 -4.208 RESID 143 (H): HA 4.290 4.290 4.207 0.083 RESID 143 (H): C 177.840 177.840 176.812 1.028 RESID 143 (H): CA 59.363 59.363 59.626 -0.263 RESID 143 (H): CB 29.362 29.362 29.869 -0.507 RESID 143 (H): H 7.380 7.380 7.935 -0.555 RESID 144 (W): N 126.680 126.680 121.187 5.493 RESID 144 (W): HA 3.334 3.334 3.853 -0.519 RESID 144 (W): C 178.200 178.200 178.471 -0.271 RESID 144 (W): CA 62.960 62.960 60.755 2.205 RESID 144 (W): CB 28.525 28.525 28.367 0.158 RESID 144 (W): H 9.215 9.215 8.609 0.606 RESID 145 (G): N 100.130 100.130 105.492 -5.362 RESID 145 (G): C 177.391 177.391 175.678 1.713 RESID 145 (G): CA 46.760 46.760 47.243 -0.483 RESID 145 (G): H 8.834 8.834 8.541 0.293 RESID 146 (T): N 110.831 110.831 114.289 -3.458 RESID 146 (T): HA 4.319 4.319 4.044 0.275 RESID 146 (T): C 175.574 175.574 175.424 0.150 RESID 146 (T): CA 63.260 63.260 63.994 -0.734 RESID 146 (T): CB 69.660 69.660 68.151 1.509 RESID 146 (T): H 7.594 7.594 7.489 0.105 RESID 147 (L): N 120.678 120.678 120.125 0.553 RESID 147 (L): HA 4.058 4.058 4.088 -0.030 RESID 147 (L): C 177.176 177.176 176.508 0.668 RESID 147 (L): CA 54.314 54.314 55.257 -0.943 RESID 147 (L): CB 41.228 41.228 41.515 -0.287 RESID 147 (L): H 7.458 7.458 7.344 0.114 RESID 148 (L): N 117.062 117.062 118.676 -1.614 RESID 148 (L): HA 3.718 3.718 3.586 0.132 RESID 148 (L): C 175.570 175.570 176.376 -0.806 RESID 148 (L): CA 53.951 53.951 54.332 -0.381 RESID 148 (L): CB 39.600 39.600 41.113 -1.513 RESID 148 (L): H 6.482 6.482 6.713 -0.231 N HA C CA CB H RESID 3 (E): 0.603 -0.226 -1.255 0.520 -0.428 0.183 RESID 4 (I): -4.342 0.203 0.594 -0.364 3.231 -0.460 RESID 5 (G): 4.594 ----- -1.698 0.294 ----- 0.333 RESID 6 (I): 0.702 0.101 -0.536 -0.666 -1.934 -0.178 RESID 7 (F): -0.311 -0.519 -0.191 1.861 0.569 -0.602 RESID 8 (V): 2.230 -0.056 -0.125 1.057 0.730 0.842 RESID 9 (G): -1.329 ----- 0.654 0.583 ----- 0.489 RESID 12 (Y): ----- 0.568 0.750 -0.088 2.305 ----- RESID 13 (G): 2.919 ----- 2.101 1.444 ----- 0.437 RESID 17 (L): ----- -0.064 0.649 0.741 -0.148 ----- RESID 18 (V): -1.578 -0.301 0.215 0.682 0.915 0.202 RESID 19 (A): -0.666 -0.180 -1.041 -0.095 1.808 -0.515 RESID 20 (E): 0.764 -0.003 1.900 0.355 -0.035 0.337 RESID 21 (E): 1.188 -0.068 0.575 0.512 0.197 0.362 RESID 22 (A): -1.738 0.001 -0.538 -0.989 -0.493 -0.405 RESID 23 (E): -0.014 -0.576 -0.243 0.539 -0.677 -0.111 RESID 24 (A): 0.540 -0.081 1.247 0.452 -0.626 0.042 RESID 25 (I): 0.793 -0.072 0.498 -0.836 0.806 -0.761 RESID 26 (L): -1.475 0.054 0.223 -0.581 -0.117 -0.218 RESID 27 (T): 1.998 0.254 2.680 -0.423 -0.264 0.398 RESID 28 (A): 3.988 0.075 -0.198 0.741 -0.615 0.005 RESID 29 (Q): -0.993 -0.019 -0.415 -0.307 -0.215 -0.944 RESID 30 (G): -0.194 ----- 1.398 -0.070 ----- 0.216 RESID 31 (H): 1.167 -0.770 0.216 1.812 0.173 -0.520 RESID 32 (K): 0.030 0.213 -0.127 0.053 0.927 0.180 RESID 33 (A): 1.038 0.120 -1.052 -0.522 0.501 0.672 RESID 34 (T): -1.095 -0.330 -2.028 0.385 -0.584 -0.953 RESID 35 (V): 2.405 -0.141 -0.690 -0.059 0.679 -0.368 RESID 36 (F): 0.716 -0.074 0.001 0.902 -0.016 -0.012 RESID 37 (E): -1.211 0.122 -0.099 -0.416 0.687 -0.200 RESID 38 (D): -1.465 0.367 -0.755 0.477 0.124 0.963 RESID 39 (P): ----- 0.218 -0.276 -0.650 1.359 ----- RESID 40 (E): -3.410 0.234 0.412 -1.374 2.371 0.785 RESID 41 (L): -0.970 -0.322 0.510 0.751 -0.158 0.329 RESID 42 (S): -4.127 -0.279 1.244 0.766 -0.669 -0.181 RESID 43 (D): -1.342 -0.182 -0.374 0.994 1.933 -0.244 RESID 44 (W): -2.669 -0.184 -0.569 0.331 -0.099 -0.021 RESID 45 (L): -6.772 0.130 0.356 -0.873 -0.091 -0.985 RESID 46 (P): ----- 0.100 0.132 1.074 0.767 ----- RESID 47 (Y): -3.864 -0.566 -1.917 1.881 -0.031 0.029 RESID 48 (Q): -3.514 -0.086 -1.899 0.418 2.121 -0.253 RESID 49 (D): 3.121 0.052 0.692 -2.213 -0.349 -0.485 RESID 50 (K): 4.677 0.463 -1.267 -0.198 -1.936 0.316 RESID 51 (Y): 2.480 0.284 -0.152 0.324 1.378 -0.221 RESID 52 (V): -3.154 0.648 -0.204 -2.277 1.404 0.115 RESID 53 (L): -0.651 -0.462 0.302 -0.546 -0.929 -0.096 RESID 54 (V): 0.504 -0.076 -0.483 0.082 -0.652 -0.285 RESID 55 (V): -1.046 0.193 0.413 -0.657 -0.034 -0.481 RESID 56 (T): -5.221 0.405 -0.043 -1.049 0.013 -0.099 RESID 57 (S): ----- 0.271 ----- 1.010 0.354 -0.343 RESID 58 (T): ----- ----- ----- ----- ----- -0.951 RESID 59 (T): ----- 1.007 ----- -4.215 5.008 1.011 RESID 60 (G): ----- ----- ----- 0.781 ----- ----- RESID 61 (Q): ----- 0.362 -0.285 -1.321 0.997 ----- RESID 62 (G): 1.586 ----- -0.412 0.967 ----- -0.003 RESID 63 (D): -1.634 0.083 ----- 0.603 -0.033 -0.403 RESID 64 (L): ----- -0.036 ----- 0.830 -0.804 0.431 RESID 65 (P): ----- -0.084 ----- -0.068 -0.127 ----- RESID 66 (D): -1.894 -0.111 ----- 1.278 -0.094 -0.035 RESID 67 (S): ----- 0.091 0.526 -0.399 -0.244 ----- RESID 68 (I): -0.355 0.673 -1.883 -0.363 3.850 0.376 RESID 69 (V): 2.392 0.110 -0.479 -0.905 0.668 -1.074 RESID 70 (P): ----- -0.035 1.972 0.457 -0.560 ----- RESID 71 (L): -0.856 -0.182 -1.858 0.284 -0.280 0.554 RESID 72 (F): 0.067 -0.140 -1.153 0.146 0.890 -0.730 RESID 73 (Q): -0.982 -0.126 -0.657 -0.611 -0.332 0.295 RESID 74 (G): -1.511 ----- -0.168 0.418 ----- 0.033 RESID 75 (I): 0.841 -0.293 1.521 0.440 0.596 0.073 RESID 76 (K): 0.982 -0.472 -0.292 0.489 0.417 0.098 RESID 77 (D): -2.996 -0.154 0.795 0.570 -0.684 0.282 RESID 78 (S): -3.240 0.346 -0.409 0.216 0.646 0.304 RESID 79 (L): -0.300 0.431 -2.533 -2.216 -2.959 -0.394 RESID 80 (G): 1.905 ----- 0.008 -0.266 ----- -0.648 RESID 81 (F): 2.197 0.286 1.907 0.230 -0.834 0.559 RESID 82 (Q): 4.627 0.311 -0.677 2.298 1.718 2.267 RESID 83 (P): ----- -0.008 1.489 -0.381 -0.903 ----- RESID 84 (N): 2.848 -0.098 -0.434 -0.048 -1.323 0.443 RESID 85 (L): 1.418 -0.278 0.101 0.895 -0.872 -0.422 RESID 86 (R): 4.162 0.702 0.959 0.237 -1.910 -0.430 RESID 87 (Y): -2.720 1.127 -0.316 -1.231 2.801 0.579 RESID 88 (G): 1.661 ----- 1.645 1.179 ----- -0.036 RESID 89 (V): 0.197 0.049 0.063 0.919 1.348 -0.625 RESID 90 (I): -1.771 -0.130 -0.747 1.091 -0.146 0.043 RESID 91 (A): -0.809 -0.079 -1.817 -0.665 0.952 0.326 RESID 92 (L): ----- -0.193 0.984 0.700 -2.719 ----- RESID 93 (G): 2.922 ----- -0.253 -0.143 ----- -0.369 RESID 94 (D): -1.974 0.336 -0.673 0.420 1.198 -0.280 RESID 95 (S): 1.240 -0.561 -0.160 0.584 -1.098 0.275 RESID 96 (S): 2.545 0.000 -1.028 0.350 -0.441 0.869 RESID 97 (Y): 0.984 0.441 -0.267 -2.822 0.862 0.276 RESID 98 (V): -1.643 0.069 -0.663 0.165 0.547 -0.251 RESID 99 (N): 3.695 0.143 -0.282 -0.811 0.648 -0.386 RESID 100 (F): -0.704 0.149 -1.546 -1.759 0.166 -0.497 RESID 101 (C): ----- -0.087 ----- 2.674 0.261 0.742 RESID 102 (N): ----- -0.201 ----- 1.242 0.028 0.368 RESID 103 (G): ----- ----- -0.210 0.375 ----- ----- RESID 104 (G): -3.212 ----- -1.663 1.252 ----- -0.521 RESID 105 (K): -1.511 -0.049 0.698 0.494 -0.402 0.095 RESID 106 (Q): 1.687 -0.072 0.966 0.531 0.431 0.249 RESID 107 (F): 3.459 -0.037 0.569 0.209 0.532 0.173 RESID 108 (D): -3.040 -0.225 -1.045 0.688 3.065 0.245 RESID 109 (A): -4.186 -0.045 0.773 0.101 -0.244 0.411 RESID 110 (L): 0.267 0.257 -1.201 0.049 0.860 0.029 RESID 111 (L): -0.339 -0.089 0.443 0.154 -2.498 0.283 RESID 112 (Q): 0.843 0.024 2.485 1.149 1.285 0.757 RESID 113 (E): 4.468 0.101 0.023 0.610 -0.022 0.234 RESID 114 (Q): 0.050 0.327 -2.477 -1.296 -4.197 0.016 RESID 115 (S): -0.522 -0.247 -0.771 1.922 -3.575 -0.162 RESID 116 (A): -3.739 0.518 0.432 -0.538 1.037 -0.138 RESID 117 (Q): -0.857 -0.026 -1.809 -0.177 -0.043 0.120 RESID 118 (R): 7.914 -1.786 1.779 1.359 -3.443 0.131 RESID 119 (V): 11.302 -0.118 1.160 1.437 -1.101 0.799 RESID 120 (G): 8.724 ----- -1.565 -1.162 ----- 0.452 RESID 121 (E): -2.694 0.447 0.057 -2.834 1.003 0.055 RESID 122 (M): 0.818 -0.446 0.293 2.135 0.922 0.472 RESID 123 (L): 7.230 -0.053 -1.332 0.735 -1.500 0.326 RESID 124 (L): 1.094 0.376 0.204 0.309 -1.275 0.069 RESID 125 (I): -1.322 -0.053 -0.684 0.100 -0.868 0.224 RESID 126 (D): -1.918 -0.406 0.290 -1.890 0.864 0.420 RESID 127 (A): 0.897 -0.277 0.198 -0.248 -0.425 0.898 RESID 128 (S): -1.192 0.062 -0.564 0.757 -0.069 0.075 RESID 129 (E): 0.439 -0.085 0.006 -0.128 -0.218 -0.375 RESID 130 (N): -2.690 0.034 -1.940 -0.471 -0.156 -0.324 RESID 131 (P): ----- -0.026 -0.013 -0.035 0.430 ----- RESID 132 (E): -0.107 0.227 -1.091 -0.184 0.599 -0.417 RESID 133 (P): ----- -0.250 -0.803 0.398 0.161 ----- RESID 134 (E): 4.548 1.023 -0.452 -1.598 -2.106 1.835 RESID 135 (T): 1.958 0.002 0.494 -0.328 0.403 -0.010 RESID 136 (E): -2.625 0.139 -0.213 -1.251 1.651 -0.027 RESID 137 (S): 0.686 -0.213 -0.921 0.373 -1.746 0.477 RESID 138 (N): 2.314 -0.172 0.342 -0.107 -2.847 0.126 RESID 139 (P): ----- 0.038 1.613 0.337 -0.749 ----- RESID 140 (W): -1.923 -0.126 1.524 0.242 1.066 -0.410 RESID 141 (V): 4.181 0.045 -1.250 -0.521 0.192 0.758 RESID 142 (E): -0.358 -0.230 0.238 -0.500 -0.114 0.355 RESID 143 (H): -4.208 0.083 1.028 -0.263 -0.507 -0.555 RESID 144 (W): 5.493 -0.519 -0.271 2.205 0.158 0.606 RESID 145 (G): -5.362 ----- 1.713 -0.483 ----- 0.293 RESID 146 (T): -3.458 0.275 0.150 -0.734 1.509 0.105 RESID 147 (L): 0.553 -0.030 0.668 -0.943 -0.287 0.114 RESID 148 (L): -1.614 0.132 -0.806 -0.381 -1.513 -0.231 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 120 Average Difference: -0.152 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 154 Average Difference: -0.014 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 132 Average Difference: 0.092 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 141 Average Difference: -0.059 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 127 Average Difference: -0.074 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 126 Average Difference: -0.063 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.375 -0.146 RESID 2 (A): C 173.315 173.315 175.885 -2.570 RESID 2 (A): CA 51.580 51.580 52.782 -1.202 RESID 2 (A): CB 20.223 20.223 19.737 0.486 RESID 3 (E): N 121.874 121.874 119.884 1.990 RESID 3 (E): HA 5.274 5.274 5.382 -0.108 RESID 3 (E): C 174.545 174.545 175.490 -0.945 RESID 3 (E): CA 55.850 55.850 55.461 0.389 RESID 3 (E): CB 31.720 31.720 32.241 -0.521 RESID 3 (E): H 8.696 8.696 8.458 0.238 RESID 4 (I): N 120.672 120.672 125.154 -4.482 RESID 4 (I): HA 5.109 5.109 4.840 0.269 RESID 4 (I): C 175.463 175.463 174.930 0.533 RESID 4 (I): CA 59.833 59.833 60.170 -0.337 RESID 4 (I): CB 43.670 43.670 40.332 3.338 RESID 4 (I): H 8.860 8.860 9.102 -0.242 RESID 5 (G): N 119.310 119.310 114.862 4.448 RESID 5 (G): C 171.260 171.260 172.919 -1.659 RESID 5 (G): CA 43.820 43.820 43.663 0.158 RESID 5 (G): H 8.469 8.469 8.047 0.422 RESID 6 (I): N 126.915 126.915 125.927 0.988 RESID 6 (I): HA 5.190 5.190 5.089 0.101 RESID 6 (I): C 173.901 173.901 174.467 -0.566 RESID 6 (I): CA 60.000 60.000 60.650 -0.650 RESID 6 (I): CB 38.000 38.000 40.048 -2.049 RESID 6 (I): H 9.056 9.056 9.237 -0.181 RESID 7 (F): N 127.354 127.354 127.628 -0.274 RESID 7 (F): HA 4.512 4.512 5.005 -0.493 RESID 7 (F): C 174.230 174.230 174.313 -0.083 RESID 7 (F): CA 58.410 58.410 56.577 1.833 RESID 7 (F): CB 41.728 41.728 41.111 0.617 RESID 7 (F): H 8.960 8.960 9.571 -0.611 RESID 8 (V): N 127.270 127.270 124.984 2.286 RESID 8 (V): HA 5.060 5.060 5.183 -0.123 RESID 8 (V): C 175.450 175.450 175.629 -0.179 RESID 8 (V): CA 61.200 61.200 60.047 1.153 RESID 8 (V): CB 34.437 34.437 33.856 0.581 RESID 8 (V): H 8.581 8.581 7.745 0.836 RESID 9 (G): N 115.000 115.000 117.121 -2.121 RESID 9 (G): C 173.150 173.150 172.464 0.686 RESID 9 (G): CA 45.000 45.000 44.410 0.590 RESID 9 (G): H 9.393 9.393 9.058 0.335 RESID 12 (Y): HA 4.695 4.695 4.280 0.415 RESID 12 (Y): C 176.560 176.560 175.742 0.818 RESID 12 (Y): CA 57.750 57.750 59.700 -1.950 RESID 12 (Y): CB 38.000 38.000 38.700 -0.700 RESID 13 (G): N 109.870 109.870 114.252 -4.382 RESID 13 (G): C 175.930 175.930 173.806 2.124 RESID 13 (G): CA 46.000 46.000 44.217 1.783 RESID 13 (G): H 8.500 8.500 7.944 0.556 RESID 17 (L): HA 4.230 4.230 3.836 0.394 RESID 17 (L): C 179.210 179.210 178.336 0.874 RESID 17 (L): CA 58.400 58.400 57.965 0.435 RESID 17 (L): CB 41.300 41.300 41.462 -0.162 RESID 18 (V): N 117.231 117.231 117.515 -0.284 RESID 18 (V): HA 3.323 3.323 3.640 -0.317 RESID 18 (V): C 178.460 178.460 178.162 0.298 RESID 18 (V): CA 66.866 66.866 65.753 1.113 RESID 18 (V): CB 31.460 31.460 30.816 0.644 RESID 18 (V): H 7.645 7.645 7.978 -0.333 RESID 19 (A): N 121.820 121.820 122.860 -1.040 RESID 19 (A): HA 3.816 3.816 3.890 -0.074 RESID 19 (A): C 178.180 178.180 179.150 -0.970 RESID 19 (A): CA 55.576 55.576 55.723 -0.147 RESID 19 (A): CB 20.000 20.000 18.201 1.799 RESID 19 (A): H 8.010 8.010 8.427 -0.417 RESID 20 (E): N 118.960 118.960 118.309 0.651 RESID 20 (E): HA 4.016 4.016 3.996 0.020 RESID 20 (E): C 180.950 180.950 179.401 1.549 RESID 20 (E): CA 59.666 59.666 59.315 0.352 RESID 20 (E): CB 29.300 29.300 29.290 0.010 RESID 20 (E): H 8.700 8.700 7.916 0.784 RESID 21 (E): N 121.371 121.371 119.823 1.548 RESID 21 (E): HA 4.044 4.044 4.109 -0.065 RESID 21 (E): C 179.419 179.419 178.888 0.531 RESID 21 (E): CA 59.310 59.310 59.221 0.089 RESID 21 (E): CB 29.561 29.561 29.334 0.227 RESID 21 (E): H 8.632 8.632 7.998 0.634 RESID 22 (A): N 121.329 121.329 122.849 -1.520 RESID 22 (A): HA 4.058 4.058 4.084 -0.026 RESID 22 (A): C 178.823 178.823 179.396 -0.573 RESID 22 (A): CA 54.677 54.677 55.685 -1.008 RESID 22 (A): CB 17.643 17.643 18.211 -0.568 RESID 22 (A): H 8.182 8.182 8.622 -0.440 RESID 23 (E): N 119.035 119.035 119.183 -0.148 RESID 23 (E): HA 3.404 3.404 3.995 -0.591 RESID 23 (E): C 178.375 178.375 178.559 -0.184 RESID 23 (E): CA 60.308 60.308 59.744 0.564 RESID 23 (E): CB 28.930 28.930 29.628 -0.698 RESID 23 (E): H 8.387 8.387 8.426 -0.039 RESID 24 (A): N 122.207 122.207 121.871 0.336 RESID 24 (A): HA 4.030 4.030 4.114 -0.084 RESID 24 (A): C 181.132 181.132 179.858 1.274 RESID 24 (A): CA 55.487 55.487 55.105 0.382 RESID 24 (A): CB 18.000 18.000 18.659 -0.659 RESID 24 (A): H 7.535 7.535 7.611 -0.076 RESID 25 (I): N 121.059 121.059 120.183 0.876 RESID 25 (I): HA 3.664 3.664 3.726 -0.062 RESID 25 (I): C 178.419 178.419 177.944 0.475 RESID 25 (I): CA 65.108 65.108 66.015 -0.907 RESID 25 (I): CB 38.963 38.963 38.122 0.841 RESID 25 (I): H 7.800 7.800 8.576 -0.776 RESID 26 (L): N 119.307 119.307 120.468 -1.161 RESID 26 (L): HA 4.176 4.176 4.168 0.008 RESID 26 (L): C 179.863 179.863 179.649 0.214 RESID 26 (L): CA 57.946 57.946 58.254 -0.308 RESID 26 (L): CB 41.140 41.140 41.248 -0.108 RESID 26 (L): H 8.509 8.509 8.698 -0.189 RESID 27 (T): N 117.830 117.830 116.252 1.578 RESID 27 (T): HA 4.524 4.524 4.340 0.184 RESID 27 (T): C 179.027 179.027 176.285 2.742 RESID 27 (T): CA 66.000 66.000 66.617 -0.617 RESID 27 (T): CB 68.600 68.600 68.550 0.050 RESID 27 (T): H 8.796 8.796 8.379 0.417 RESID 28 (A): N 126.313 126.313 122.293 4.020 RESID 28 (A): HA 4.205 4.205 4.156 0.049 RESID 28 (A): C 179.360 179.360 179.715 -0.355 RESID 28 (A): CA 55.000 55.000 54.336 0.664 RESID 28 (A): CB 17.650 17.650 18.292 -0.642 RESID 28 (A): H 7.832 7.832 8.006 -0.174 RESID 29 (Q): N 115.527 115.527 115.330 0.197 RESID 29 (Q): HA 4.127 4.127 4.145 -0.018 RESID 29 (Q): C 176.547 176.547 177.061 -0.514 RESID 29 (Q): CA 56.563 56.563 57.139 -0.576 RESID 29 (Q): CB 29.410 29.410 29.619 -0.209 RESID 29 (Q): H 7.353 7.353 8.383 -1.030 RESID 30 (G): N 105.961 105.961 105.732 0.229 RESID 30 (G): C 174.785 174.785 173.345 1.440 RESID 30 (G): CA 44.500 44.500 44.643 -0.143 RESID 30 (G): H 7.923 7.923 7.562 0.361 RESID 31 (H): N 119.471 119.471 115.801 3.670 RESID 31 (H): HA 4.835 4.835 4.893 -0.058 RESID 31 (H): C 174.665 174.665 173.295 1.370 RESID 31 (H): CA 55.842 55.842 54.572 1.270 RESID 31 (H): CB 32.000 32.000 32.818 -0.818 RESID 31 (H): H 7.558 7.558 8.009 -0.451 RESID 32 (K): N 121.854 121.854 122.439 -0.585 RESID 32 (K): HA 4.723 4.723 4.518 0.205 RESID 32 (K): C 174.466 174.466 174.556 -0.090 RESID 32 (K): CA 54.865 54.865 55.006 -0.141 RESID 32 (K): CB 32.960 32.960 31.367 1.593 RESID 32 (K): H 8.665 8.665 8.820 -0.155 RESID 33 (A): N 130.188 130.188 129.028 1.160 RESID 33 (A): HA 5.818 5.818 5.601 0.217 RESID 33 (A): C 175.567 175.567 176.838 -1.271 RESID 33 (A): CA 49.976 49.976 50.633 -0.657 RESID 33 (A): CB 22.297 22.297 21.337 0.960 RESID 33 (A): H 8.837 8.837 7.908 0.929 RESID 34 (T): N 117.164 117.164 117.800 -0.636 RESID 34 (T): HA 4.359 4.359 4.716 -0.357 RESID 34 (T): C 171.315 171.315 173.084 -1.769 RESID 34 (T): CA 61.840 61.840 61.507 0.333 RESID 34 (T): CB 71.800 71.800 72.659 -0.859 RESID 34 (T): H 7.826 7.826 8.866 -1.040 RESID 35 (V): N 126.650 126.650 124.945 1.705 RESID 35 (V): HA 4.183 4.183 4.275 -0.092 RESID 35 (V): C 174.675 174.675 175.354 -0.679 RESID 35 (V): CA 61.928 61.928 62.354 -0.426 RESID 35 (V): CB 32.650 32.650 32.141 0.509 RESID 35 (V): H 8.496 8.496 8.681 -0.185 RESID 36 (F): N 127.630 127.630 127.560 0.070 RESID 36 (F): HA 4.551 4.551 4.651 -0.100 RESID 36 (F): C 174.347 174.347 174.590 -0.243 RESID 36 (F): CA 57.482 57.482 56.690 0.792 RESID 36 (F): CB 40.165 40.165 40.813 -0.648 RESID 36 (F): H 9.164 9.164 9.165 -0.001 RESID 37 (E): N 123.516 123.516 124.327 -0.811 RESID 37 (E): HA 4.470 4.470 4.483 -0.013 RESID 37 (E): C 175.954 175.954 176.022 -0.068 RESID 37 (E): CA 55.719 55.719 56.064 -0.345 RESID 37 (E): CB 31.460 31.460 31.292 0.168 RESID 37 (E): H 8.455 8.455 8.595 -0.140 RESID 38 (D): N 120.395 120.395 122.116 -1.721 RESID 38 (D): HA 4.833 4.833 4.497 0.336 RESID 38 (D): C 173.920 173.920 174.720 -0.800 RESID 38 (D): CA 54.477 54.477 54.018 0.459 RESID 38 (D): CB 40.604 40.604 40.501 0.103 RESID 38 (D): H 9.602 9.602 8.657 0.945 RESID 39 (P): HA 4.680 4.680 4.594 0.086 RESID 39 (P): C 176.274 176.274 176.525 -0.251 RESID 39 (P): CA 62.984 62.984 63.680 -0.696 RESID 39 (P): CB 34.400 34.400 33.064 1.336 RESID 40 (E): N 119.026 119.026 121.981 -2.955 RESID 40 (E): HA 4.728 4.728 4.525 0.203 RESID 40 (E): C 177.827 177.827 177.718 0.109 RESID 40 (E): CA 53.970 53.970 55.222 -1.252 RESID 40 (E): CB 33.400 33.400 31.338 2.062 RESID 40 (E): H 9.178 9.178 8.677 0.501 RESID 41 (L): N 123.708 123.708 124.256 -0.548 RESID 41 (L): HA 3.894 3.894 4.211 -0.317 RESID 41 (L): C 178.730 178.730 178.213 0.517 RESID 41 (L): CA 58.407 58.407 57.688 0.719 RESID 41 (L): CB 41.653 41.653 41.800 -0.147 RESID 41 (L): H 9.160 9.160 8.820 0.340 RESID 42 (S): N 110.500 110.500 114.499 -3.999 RESID 42 (S): HA 4.010 4.010 4.311 -0.301 RESID 42 (S): C 176.300 176.300 175.008 1.292 RESID 42 (S): CA 61.600 61.600 60.769 0.831 RESID 42 (S): CB 62.140 62.140 62.830 -0.690 RESID 42 (S): H 8.415 8.415 8.589 -0.174 RESID 43 (D): N 119.770 119.770 121.200 -1.430 RESID 43 (D): HA 4.457 4.457 4.640 -0.183 RESID 43 (D): C 176.150 176.150 176.491 -0.341 RESID 43 (D): CA 56.750 56.750 55.788 0.962 RESID 43 (D): CB 42.700 42.700 40.777 1.923 RESID 43 (D): H 7.690 7.690 7.994 -0.304 RESID 44 (W): N 118.500 118.500 121.099 -2.599 RESID 44 (W): HA 4.210 4.210 4.485 -0.275 RESID 44 (W): C 177.150 177.150 177.691 -0.541 RESID 44 (W): CA 59.387 59.387 58.961 0.426 RESID 44 (W): CB 30.310 30.310 30.602 -0.292 RESID 44 (W): H 7.464 7.464 7.505 -0.041 RESID 45 (L): N 114.100 114.100 120.651 -6.551 RESID 45 (L): HA 4.175 4.175 4.067 0.108 RESID 45 (L): C 176.300 176.300 175.824 0.476 RESID 45 (L): CA 59.560 59.560 60.205 -0.645 RESID 45 (L): CB 39.220 39.220 39.380 -0.160 RESID 45 (L): H 7.550 7.550 8.377 -0.827 RESID 46 (P): HA 4.380 4.380 4.145 0.235 RESID 46 (P): C 176.799 176.799 177.483 -0.684 RESID 46 (P): CA 65.287 65.287 65.274 0.013 RESID 46 (P): CB 31.600 31.600 31.135 0.465 RESID 47 (Y): N 113.790 113.790 115.397 -1.607 RESID 47 (Y): HA 4.120 4.120 4.664 -0.544 RESID 47 (Y): C 175.730 175.730 177.945 -2.215 RESID 47 (Y): CA 59.200 59.200 57.347 1.853 RESID 47 (Y): CB 38.016 38.016 37.815 0.201 RESID 47 (Y): H 8.291 8.291 8.275 0.016 RESID 48 (Q): N 116.524 116.524 120.609 -4.085 RESID 48 (Q): HA 3.885 3.885 3.965 -0.080 RESID 48 (Q): C 174.381 174.381 175.852 -1.471 RESID 48 (Q): CA 59.826 59.826 60.046 -0.220 RESID 48 (Q): CB 31.000 31.000 28.906 2.094 RESID 48 (Q): H 7.300 7.300 7.514 -0.214 RESID 49 (D): N 114.657 114.657 114.522 0.135 RESID 49 (D): HA 4.687 4.687 4.764 -0.077 RESID 49 (D): C 176.307 176.307 175.556 0.751 RESID 49 (D): CA 51.735 51.735 53.903 -2.168 RESID 49 (D): CB 40.200 40.200 41.123 -0.923 RESID 49 (D): H 7.854 7.854 8.405 -0.551 RESID 50 (K): N 123.514 123.514 119.745 3.769 RESID 50 (K): HA 4.590 4.590 4.236 0.354 RESID 50 (K): C 172.964 172.964 174.624 -1.660 RESID 50 (K): CA 54.693 54.693 54.842 -0.149 RESID 50 (K): CB 33.500 33.500 35.059 -1.559 RESID 50 (K): H 7.833 7.833 7.698 0.135 RESID 51 (Y): N 118.375 118.375 115.551 2.824 RESID 51 (Y): HA 6.055 6.055 5.806 0.249 RESID 51 (Y): C 175.875 175.875 176.265 -0.390 RESID 51 (Y): CA 56.421 56.421 55.394 1.028 RESID 51 (Y): CB 42.477 42.477 41.358 1.119 RESID 51 (Y): H 7.745 7.745 7.899 -0.154 RESID 52 (V): N 112.527 112.527 113.751 -1.224 RESID 52 (V): HA 5.500 5.500 5.010 0.490 RESID 52 (V): C 173.910 173.910 174.016 -0.106 RESID 52 (V): CA 58.696 58.696 60.239 -1.543 RESID 52 (V): CB 36.492 36.492 35.643 0.849 RESID 52 (V): H 8.673 8.673 8.265 0.408 RESID 53 (L): N 124.294 124.294 123.135 1.159 RESID 53 (L): HA 4.900 4.900 5.085 -0.185 RESID 53 (L): C 175.070 175.070 174.368 0.702 RESID 53 (L): CA 52.566 52.566 53.850 -1.284 RESID 53 (L): CB 45.230 45.230 46.323 -1.093 RESID 53 (L): H 9.137 9.137 9.166 -0.029 RESID 54 (V): N 127.850 127.850 127.504 0.346 RESID 54 (V): HA 4.510 4.510 4.652 -0.142 RESID 54 (V): C 174.030 174.030 174.383 -0.353 RESID 54 (V): CA 61.825 61.825 61.231 0.594 RESID 54 (V): CB 32.691 32.691 32.857 -0.166 RESID 54 (V): H 8.619 8.619 8.980 -0.361 RESID 55 (V): N 127.181 127.181 128.922 -1.741 RESID 55 (V): HA 5.085 5.085 4.749 0.336 RESID 55 (V): C 174.942 174.942 174.478 0.464 RESID 55 (V): CA 60.069 60.069 61.288 -1.220 RESID 55 (V): CB 33.222 33.222 33.554 -0.332 RESID 55 (V): H 8.578 8.578 8.888 -0.310 RESID 56 (T): N 117.420 117.420 123.048 -5.628 RESID 56 (T): HA 5.590 5.590 5.121 0.469 RESID 56 (T): C 172.640 172.640 173.209 -0.569 RESID 56 (T): CA 59.359 59.359 60.867 -1.508 RESID 56 (T): CB 70.715 70.715 70.699 0.016 RESID 56 (T): H 8.710 8.710 9.092 -0.382 RESID 57 (S): HA 5.250 5.250 5.227 0.023 RESID 57 (S): CA 57.730 57.730 57.347 0.383 RESID 57 (S): CB 64.500 64.500 65.027 -0.527 RESID 57 (S): H 8.075 8.075 8.945 -0.870 RESID 58 (T): H 7.900 7.900 8.428 -0.528 RESID 59 (T): HA 4.900 4.900 4.234 0.666 RESID 59 (T): CA 61.200 61.200 65.274 -4.074 RESID 59 (T): CB 73.400 73.400 69.167 4.233 RESID 59 (T): H 9.230 9.230 7.404 1.826 RESID 60 (G): CA 46.500 46.500 44.780 1.720 RESID 61 (Q): HA 4.406 4.406 4.256 0.150 RESID 61 (Q): C 175.950 175.950 175.636 0.314 RESID 61 (Q): CA 55.350 55.350 55.989 -0.639 RESID 61 (Q): CB 29.160 29.160 27.243 1.917 RESID 62 (G): N 108.420 108.420 108.090 0.330 RESID 62 (G): C 173.134 173.134 173.484 -0.350 RESID 62 (G): CA 45.784 45.784 44.966 0.818 RESID 62 (G): H 8.073 8.073 8.295 -0.222 RESID 63 (D): N 118.400 118.400 118.561 -0.161 RESID 63 (D): HA 4.780 4.780 4.998 -0.218 RESID 63 (D): CA 53.296 53.296 52.715 0.581 RESID 63 (D): CB 42.740 42.740 43.023 -0.283 RESID 63 (D): H 7.248 7.248 7.701 -0.453 RESID 64 (L): HA 4.400 4.400 4.560 -0.160 RESID 64 (L): CA 53.150 53.150 52.349 0.801 RESID 64 (L): CB 41.687 41.687 42.337 -0.651 RESID 64 (L): H 8.445 8.445 8.288 0.157 RESID 65 (P): HA 4.293 4.293 4.534 -0.241 RESID 65 (P): CA 62.344 62.344 62.273 0.071 RESID 65 (P): CB 32.480 32.480 32.923 -0.443 RESID 66 (D): N 121.200 121.200 120.356 0.844 RESID 66 (D): HA 4.260 4.260 4.376 -0.116 RESID 66 (D): CA 57.630 57.630 56.322 1.308 RESID 66 (D): CB 40.800 40.800 40.573 0.227 RESID 66 (D): H 8.605 8.605 8.725 -0.120 RESID 67 (S): HA 4.292 4.292 4.260 0.032 RESID 67 (S): C 175.650 175.650 175.340 0.310 RESID 67 (S): CA 60.500 60.500 60.716 -0.216 RESID 67 (S): CB 63.530 63.530 63.691 -0.161 RESID 68 (I): N 120.550 120.550 121.015 -0.465 RESID 68 (I): HA 5.110 5.110 4.458 0.652 RESID 68 (I): C 174.713 174.713 176.506 -1.793 RESID 68 (I): CA 60.400 60.400 60.757 -0.357 RESID 68 (I): CB 43.240 43.240 39.608 3.632 RESID 68 (I): H 7.870 7.870 7.537 0.333 RESID 69 (V): N 125.740 125.740 123.355 2.385 RESID 69 (V): HA 3.745 3.745 3.658 0.087 RESID 69 (V): C 174.500 174.500 175.080 -0.580 RESID 69 (V): CA 68.550 68.550 69.507 -0.957 RESID 69 (V): CB 30.130 30.130 29.541 0.589 RESID 69 (V): H 7.428 7.428 8.201 -0.773 RESID 70 (P): HA 4.292 4.292 4.341 -0.049 RESID 70 (P): C 180.820 180.820 178.774 2.046 RESID 70 (P): CA 66.470 66.470 65.967 0.503 RESID 70 (P): CB 30.657 30.657 31.267 -0.610 RESID 71 (L): N 119.467 119.467 120.598 -1.131 RESID 71 (L): HA 3.845 3.845 4.014 -0.169 RESID 71 (L): C 176.489 176.489 178.274 -1.785 RESID 71 (L): CA 58.207 58.207 57.979 0.228 RESID 71 (L): CB 41.486 41.486 41.795 -0.309 RESID 71 (L): H 7.918 7.918 7.471 0.447 RESID 72 (F): N 119.361 119.361 119.362 -0.001 RESID 72 (F): HA 3.145 3.145 3.255 -0.110 RESID 72 (F): C 175.968 175.968 177.114 -1.146 RESID 72 (F): CA 61.821 61.821 61.570 0.251 RESID 72 (F): CB 39.547 39.547 38.549 0.998 RESID 72 (F): H 7.903 7.903 8.482 -0.579 RESID 73 (Q): N 116.100 116.100 116.856 -0.756 RESID 73 (Q): HA 3.527 3.527 3.662 -0.135 RESID 73 (Q): C 177.871 177.871 178.538 -0.667 RESID 73 (Q): CA 58.140 58.140 58.732 -0.592 RESID 73 (Q): CB 28.147 28.147 28.496 -0.349 RESID 73 (Q): H 9.042 9.042 8.730 0.312 RESID 74 (G): N 107.110 107.110 108.651 -1.541 RESID 74 (G): C 175.894 175.894 176.010 -0.116 RESID 74 (G): CA 47.280 47.280 46.853 0.427 RESID 74 (G): H 8.045 8.045 7.948 0.097 RESID 75 (I): N 123.629 123.629 122.737 0.892 RESID 75 (I): HA 3.050 3.050 3.321 -0.271 RESID 75 (I): C 178.622 178.622 177.118 1.504 RESID 75 (I): CA 65.257 65.257 64.932 0.325 RESID 75 (I): CB 37.968 37.968 37.394 0.574 RESID 75 (I): H 8.174 8.174 8.114 0.060 RESID 76 (K): N 119.363 119.363 118.366 0.997 RESID 76 (K): HA 3.305 3.305 3.777 -0.472 RESID 76 (K): C 177.909 177.909 178.258 -0.349 RESID 76 (K): CA 59.705 59.705 59.208 0.497 RESID 76 (K): CB 32.350 32.350 31.924 0.426 RESID 76 (K): H 7.600 7.600 7.279 0.321 RESID 77 (D): N 115.190 115.190 118.092 -2.902 RESID 77 (D): HA 4.482 4.482 4.604 -0.122 RESID 77 (D): C 178.825 178.825 178.095 0.730 RESID 77 (D): CA 56.280 56.280 55.974 0.306 RESID 77 (D): CB 41.190 41.190 41.703 -0.513 RESID 77 (D): H 8.482 8.482 8.240 0.242 RESID 78 (S): N 112.576 112.576 115.590 -3.014 RESID 78 (S): HA 4.728 4.728 4.455 0.273 RESID 78 (S): C 174.556 174.556 174.722 -0.166 RESID 78 (S): CA 60.045 60.045 60.050 -0.005 RESID 78 (S): CB 64.643 64.643 64.337 0.306 RESID 78 (S): H 8.273 8.273 8.031 0.242 RESID 79 (L): N 120.833 120.833 120.762 0.071 RESID 79 (L): HA 4.815 4.815 4.505 0.310 RESID 79 (L): C 176.251 176.251 178.876 -2.625 RESID 79 (L): CA 53.960 53.960 56.313 -2.353 RESID 79 (L): CB 39.196 39.196 42.215 -3.019 RESID 79 (L): H 7.025 7.025 7.628 -0.603 RESID 80 (G): N 108.861 108.861 107.265 1.596 RESID 80 (G): C 173.623 173.623 173.634 -0.011 RESID 80 (G): CA 46.229 46.229 46.520 -0.291 RESID 80 (G): H 7.499 7.499 8.206 -0.707 RESID 81 (F): N 121.441 121.441 119.585 1.856 RESID 81 (F): HA 5.060 5.060 4.764 0.296 RESID 81 (F): C 174.411 174.411 172.531 1.880 RESID 81 (F): CA 57.211 57.211 57.229 -0.018 RESID 81 (F): CB 40.620 40.620 41.301 -0.681 RESID 81 (F): H 8.018 8.018 7.569 0.449 RESID 82 (Q): N 126.480 126.480 123.629 2.851 RESID 82 (Q): HA 4.890 4.890 4.645 0.245 RESID 82 (Q): C 172.700 172.700 173.420 -0.720 RESID 82 (Q): CA 54.177 54.177 52.056 2.120 RESID 82 (Q): CB 32.600 32.600 30.700 1.900 RESID 82 (Q): H 9.588 9.588 7.520 2.068 RESID 83 (P): HA 4.373 4.373 4.383 -0.010 RESID 83 (P): C 178.163 178.163 176.673 1.490 RESID 83 (P): CA 63.691 63.691 64.055 -0.364 RESID 83 (P): CB 31.865 31.865 32.747 -0.882 RESID 84 (N): N 116.900 116.900 115.425 1.475 RESID 84 (N): HA 4.769 4.769 4.841 -0.072 RESID 84 (N): C 173.332 173.332 173.840 -0.508 RESID 84 (N): CA 52.560 52.560 53.016 -0.455 RESID 84 (N): CB 39.260 39.260 40.416 -1.156 RESID 84 (N): H 8.578 8.578 8.374 0.204 RESID 85 (L): N 124.380 124.380 123.305 1.075 RESID 85 (L): HA 4.046 4.046 4.485 -0.439 RESID 85 (L): C 175.880 175.880 175.496 0.384 RESID 85 (L): CA 55.842 55.842 54.759 1.083 RESID 85 (L): CB 42.300 42.300 43.315 -1.015 RESID 85 (L): H 7.240 7.240 7.689 -0.449 RESID 86 (R): N 128.715 128.715 124.502 4.213 RESID 86 (R): HA 5.794 5.794 5.023 0.771 RESID 86 (R): C 175.554 175.554 174.678 0.876 RESID 86 (R): CA 54.442 54.442 54.226 0.216 RESID 86 (R): CB 32.873 32.873 34.478 -1.605 RESID 86 (R): H 7.732 7.732 8.312 -0.580 RESID 87 (Y): N 117.420 117.420 118.395 -0.975 RESID 87 (Y): HA 6.765 6.765 5.501 1.264 RESID 87 (Y): C 172.931 172.931 173.273 -0.342 RESID 87 (Y): CA 55.261 55.261 56.701 -1.440 RESID 87 (Y): CB 44.938 44.938 41.264 3.674 RESID 87 (Y): H 8.783 8.783 8.745 0.038 RESID 88 (G): N 107.765 107.765 106.103 1.662 RESID 88 (G): C 172.621 172.621 171.423 1.198 RESID 88 (G): CA 43.861 43.861 42.686 1.175 RESID 88 (G): H 8.905 8.905 8.713 0.192 RESID 89 (V): N 118.180 118.180 118.574 -0.394 RESID 89 (V): HA 5.001 5.001 4.611 0.390 RESID 89 (V): C 172.939 172.939 173.716 -0.777 RESID 89 (V): CA 60.999 60.999 60.954 0.045 RESID 89 (V): CB 36.398 36.398 35.479 0.919 RESID 89 (V): H 7.499 7.499 8.163 -0.664 RESID 90 (I): N 125.000 125.000 125.844 -0.844 RESID 90 (I): HA 4.127 4.127 4.144 -0.017 RESID 90 (I): C 173.099 173.099 173.702 -0.603 RESID 90 (I): CA 60.488 60.488 59.687 0.801 RESID 90 (I): CB 40.398 40.398 40.652 -0.254 RESID 90 (I): H 8.810 8.810 8.890 -0.080 RESID 91 (A): N 129.036 129.036 129.901 -0.865 RESID 91 (A): HA 5.326 5.326 5.354 -0.028 RESID 91 (A): C 174.000 174.000 175.715 -1.715 RESID 91 (A): CA 49.000 49.000 49.724 -0.724 RESID 91 (A): CB 22.100 22.100 21.002 1.098 RESID 91 (A): H 9.253 9.253 8.888 0.365 RESID 92 (L): HA 4.931 4.931 5.032 -0.101 RESID 92 (L): C 177.366 177.366 176.363 1.003 RESID 92 (L): CA 54.917 54.917 54.207 0.710 RESID 92 (L): CB 43.400 43.400 46.104 -2.704 RESID 93 (G): N 110.663 110.663 108.296 2.367 RESID 93 (G): C 172.029 172.029 172.001 0.028 RESID 93 (G): CA 45.730 45.730 45.661 0.069 RESID 93 (G): H 8.687 8.687 8.804 -0.117 RESID 94 (D): N 119.304 119.304 120.083 -0.779 RESID 94 (D): HA 5.260 5.260 5.219 0.041 RESID 94 (D): C 176.978 176.978 176.986 -0.008 RESID 94 (D): CA 53.607 53.607 52.266 1.341 RESID 94 (D): CB 43.000 43.000 40.769 2.231 RESID 94 (D): H 8.129 8.129 8.320 -0.191 RESID 95 (S): N 123.897 123.897 119.382 4.515 RESID 95 (S): HA 3.895 3.895 4.210 -0.315 RESID 95 (S): C 175.243 175.243 175.375 -0.132 RESID 95 (S): CA 60.183 60.183 59.563 0.620 RESID 95 (S): CB 61.700 61.700 62.537 -0.837 RESID 95 (S): H 8.878 8.878 9.233 -0.355 RESID 96 (S): N 119.248 119.248 116.109 3.139 RESID 96 (S): HA 4.209 4.209 4.280 -0.071 RESID 96 (S): C 173.900 173.900 175.104 -1.204 RESID 96 (S): CA 60.197 60.197 59.824 0.373 RESID 96 (S): CB 63.000 63.000 63.279 -0.279 RESID 96 (S): H 9.124 9.124 8.239 0.885 RESID 97 (Y): N 120.889 120.889 121.795 -0.906 RESID 97 (Y): HA 4.888 4.888 4.544 0.344 RESID 97 (Y): C 175.972 175.972 177.535 -1.563 RESID 97 (Y): CA 55.750 55.750 58.332 -2.582 RESID 97 (Y): CB 39.820 39.820 39.246 0.574 RESID 97 (Y): H 7.664 7.664 7.908 -0.244 RESID 98 (V): N 116.952 116.952 122.529 -5.577 RESID 98 (V): HA 4.060 4.060 3.778 0.282 RESID 98 (V): C 175.969 175.969 176.455 -0.486 RESID 98 (V): CA 62.840 62.840 65.013 -2.173 RESID 98 (V): CB 32.600 32.600 31.609 0.991 RESID 98 (V): H 7.970 7.970 8.562 -0.592 RESID 99 (N): N 118.156 118.156 116.724 1.432 RESID 99 (N): HA 4.511 4.511 4.941 -0.430 RESID 99 (N): C 174.329 174.329 175.923 -1.594 RESID 99 (N): CA 53.031 53.031 53.138 -0.107 RESID 99 (N): CB 37.238 37.238 38.794 -1.556 RESID 99 (N): H 8.296 8.296 8.048 0.248 RESID 100 (F): N 118.649 118.649 120.090 -1.441 RESID 100 (F): HA 4.415 4.415 3.979 0.436 RESID 100 (F): C 174.400 174.400 175.305 -0.905 RESID 100 (F): CA 58.190 58.190 61.952 -3.762 RESID 100 (F): CB 39.679 39.679 37.935 1.744 RESID 100 (F): H 7.855 7.855 7.966 -0.111 RESID 101 (C): HA 3.585 3.585 4.227 -0.642 RESID 101 (C): CA 62.740 62.740 57.770 4.970 RESID 101 (C): CB 26.000 26.000 26.915 -0.915 RESID 101 (C): H 9.240 9.240 8.004 1.236 RESID 102 (N): HA 4.220 4.220 4.421 -0.201 RESID 102 (N): CA 57.200 57.200 56.029 1.171 RESID 102 (N): CB 38.600 38.600 38.434 0.166 RESID 102 (N): H 8.300 8.300 8.791 -0.491 RESID 103 (G): C 175.690 175.690 175.855 -0.165 RESID 103 (G): CA 47.350 47.350 47.069 0.281 RESID 104 (G): N 106.150 106.150 109.075 -2.925 RESID 104 (G): C 174.570 174.570 176.114 -1.544 RESID 104 (G): CA 47.350 47.350 46.097 1.253 RESID 104 (G): H 7.108 7.108 7.762 -0.654 RESID 105 (K): N 120.732 120.732 121.878 -1.146 RESID 105 (K): HA 3.937 3.937 3.947 -0.010 RESID 105 (K): C 179.706 179.706 178.976 0.730 RESID 105 (K): CA 60.308 60.308 59.779 0.529 RESID 105 (K): CB 31.797 31.797 32.185 -0.388 RESID 105 (K): H 7.708 7.708 7.421 0.287 RESID 106 (Q): N 119.087 119.087 118.386 0.701 RESID 106 (Q): HA 4.142 4.142 4.089 0.053 RESID 106 (Q): C 179.418 179.418 178.492 0.926 RESID 106 (Q): CA 58.875 58.875 59.274 -0.399 RESID 106 (Q): CB 28.759 28.759 28.614 0.145 RESID 106 (Q): H 8.738 8.738 8.496 0.242 RESID 107 (F): N 123.088 123.088 118.515 4.573 RESID 107 (F): HA 4.250 4.250 4.339 -0.089 RESID 107 (F): C 178.403 178.403 177.944 0.459 RESID 107 (F): CA 62.185 62.185 61.683 0.502 RESID 107 (F): CB 39.451 39.451 38.958 0.493 RESID 107 (F): H 7.922 7.922 7.656 0.266 RESID 108 (D): N 117.118 117.118 120.216 -3.098 RESID 108 (D): HA 4.374 4.374 4.673 -0.299 RESID 108 (D): C 176.973 176.973 178.225 -1.252 RESID 108 (D): CA 58.429 58.429 57.325 1.103 RESID 108 (D): CB 44.123 44.123 40.972 3.151 RESID 108 (D): H 8.305 8.305 8.047 0.258 RESID 109 (A): N 118.590 118.590 122.772 -4.182 RESID 109 (A): HA 4.050 4.050 4.091 -0.041 RESID 109 (A): C 180.430 180.430 179.767 0.663 RESID 109 (A): CA 55.196 55.196 55.119 0.077 RESID 109 (A): CB 18.107 18.107 18.335 -0.228 RESID 109 (A): H 8.332 8.332 7.978 0.354 RESID 110 (L): N 120.402 120.402 120.089 0.313 RESID 110 (L): HA 4.085 4.085 4.027 0.058 RESID 110 (L): C 177.801 177.801 179.088 -1.287 RESID 110 (L): CA 57.640 57.640 57.637 0.003 RESID 110 (L): CB 41.756 41.756 40.961 0.795 RESID 110 (L): H 7.868 7.868 7.689 0.179 RESID 111 (L): N 116.945 116.945 117.400 -0.455 RESID 111 (L): HA 3.718 3.718 3.817 -0.099 RESID 111 (L): C 179.838 179.838 179.455 0.383 RESID 111 (L): CA 57.965 57.965 57.860 0.105 RESID 111 (L): CB 38.860 38.860 41.330 -2.470 RESID 111 (L): H 7.704 7.704 7.465 0.239 RESID 112 (Q): N 118.484 118.484 117.453 1.031 RESID 112 (Q): HA 4.141 4.141 4.123 0.018 RESID 112 (Q): C 181.218 181.218 178.603 2.615 RESID 112 (Q): CA 58.966 58.966 57.779 1.187 RESID 112 (Q): CB 29.260 29.260 27.950 1.310 RESID 112 (Q): H 8.441 8.441 7.748 0.693 RESID 113 (E): N 122.905 122.905 118.857 4.048 RESID 113 (E): HA 4.181 4.181 4.068 0.113 RESID 113 (E): C 178.001 178.001 177.854 0.147 RESID 113 (E): CA 58.985 58.985 58.399 0.586 RESID 113 (E): CB 29.270 29.270 29.451 -0.181 RESID 113 (E): H 8.305 8.305 8.085 0.220 RESID 114 (Q): N 117.332 117.332 117.790 -0.458 RESID 114 (Q): HA 4.595 4.595 4.263 0.332 RESID 114 (Q): C 174.538 174.538 177.210 -2.672 RESID 114 (Q): CA 56.417 56.417 57.383 -0.966 RESID 114 (Q): CB 25.830 25.830 30.146 -4.316 RESID 114 (Q): H 7.520 7.520 7.459 0.061 RESID 115 (S): N 109.100 109.100 110.045 -0.945 RESID 115 (S): HA 4.200 4.200 4.432 -0.232 RESID 115 (S): C 172.302 172.302 173.160 -0.858 RESID 115 (S): CA 60.400 60.400 58.482 1.918 RESID 115 (S): CB 61.325 61.325 64.398 -3.073 RESID 115 (S): H 7.950 7.950 8.110 -0.160 RESID 116 (A): N 121.059 121.059 125.206 -4.147 RESID 116 (A): HA 4.794 4.794 4.291 0.503 RESID 116 (A): C 176.774 176.774 176.313 0.461 RESID 116 (A): CA 51.690 51.690 52.401 -0.711 RESID 116 (A): CB 21.365 21.365 20.390 0.975 RESID 116 (A): H 7.813 7.813 7.961 -0.148 RESID 117 (Q): N 118.000 118.000 119.250 -1.250 RESID 117 (Q): HA 4.618 4.618 4.559 0.059 RESID 117 (Q): C 173.769 173.769 175.832 -2.063 RESID 117 (Q): CA 54.556 54.556 55.437 -0.881 RESID 117 (Q): CB 30.735 30.735 30.918 -0.183 RESID 117 (Q): H 8.591 8.591 8.712 -0.121 RESID 118 (R): N 127.947 127.947 119.782 8.165 RESID 118 (R): HA 3.308 3.308 5.265 -1.957 RESID 118 (R): C 176.758 176.758 175.577 1.181 RESID 118 (R): CA 56.186 56.186 54.531 1.655 RESID 118 (R): CB 30.310 30.310 33.986 -3.676 RESID 118 (R): H 8.659 8.659 8.481 0.178 RESID 119 (V): N 131.939 131.939 120.854 11.085 RESID 119 (V): HA 4.113 4.113 4.349 -0.236 RESID 119 (V): C 176.775 176.775 175.866 0.909 RESID 119 (V): CA 62.174 62.174 61.036 1.138 RESID 119 (V): CB 32.394 32.394 34.005 -1.611 RESID 119 (V): H 9.520 9.520 8.736 0.784 RESID 120 (G): N 116.074 116.074 115.499 0.575 RESID 120 (G): C 172.757 172.757 173.784 -1.027 RESID 120 (G): CA 43.898 43.898 45.176 -1.278 RESID 120 (G): H 8.755 8.755 8.591 0.164 RESID 121 (E): N 118.754 118.754 119.998 -1.244 RESID 121 (E): HA 4.666 4.666 4.787 -0.121 RESID 121 (E): C 177.419 177.419 177.032 0.387 RESID 121 (E): CA 54.491 54.491 54.989 -0.498 RESID 121 (E): CB 31.498 31.498 31.806 -0.308 RESID 121 (E): H 8.594 8.594 8.834 -0.240 RESID 122 (M): N 122.642 122.642 121.536 1.106 RESID 122 (M): HA 4.415 4.415 4.963 -0.548 RESID 122 (M): C 175.351 175.351 175.012 0.339 RESID 122 (M): CA 57.024 57.024 54.908 2.116 RESID 122 (M): CB 34.210 34.210 33.279 0.930 RESID 122 (M): H 8.892 8.892 8.511 0.381 RESID 123 (L): N 129.535 129.535 122.359 7.176 RESID 123 (L): HA 4.350 4.350 4.425 -0.075 RESID 123 (L): C 173.124 173.124 174.451 -1.327 RESID 123 (L): CA 53.739 53.739 52.989 0.750 RESID 123 (L): CB 41.078 41.078 42.683 -1.605 RESID 123 (L): H 7.868 7.868 7.673 0.195 RESID 124 (L): N 127.120 127.120 125.931 1.189 RESID 124 (L): HA 5.055 5.055 4.584 0.471 RESID 124 (L): C 176.379 176.379 176.154 0.225 RESID 124 (L): CA 53.550 53.550 53.201 0.349 RESID 124 (L): CB 41.378 41.378 42.333 -0.955 RESID 124 (L): H 8.346 8.346 8.285 0.061 RESID 125 (I): N 124.337 124.337 125.087 -0.750 RESID 125 (I): HA 4.180 4.180 4.308 -0.128 RESID 125 (I): C 174.303 174.303 174.948 -0.645 RESID 125 (I): CA 61.100 61.100 61.679 -0.579 RESID 125 (I): CB 39.943 39.943 40.126 -0.182 RESID 125 (I): H 8.974 8.974 8.761 0.213 RESID 126 (D): N 127.113 127.113 128.616 -1.503 RESID 126 (D): HA 5.115 5.115 5.673 -0.558 RESID 126 (D): C 176.766 176.766 176.386 0.380 RESID 126 (D): CA 51.847 51.847 51.763 0.084 RESID 126 (D): CB 41.100 41.100 42.319 -1.219 RESID 126 (D): H 9.397 9.397 8.622 0.775 RESID 127 (A): N 131.178 131.178 131.500 -0.322 RESID 127 (A): HA 4.316 4.316 4.491 -0.175 RESID 127 (A): C 178.530 178.530 178.931 -0.401 RESID 127 (A): CA 53.847 53.847 53.985 -0.138 RESID 127 (A): CB 18.792 18.792 19.037 -0.245 RESID 127 (A): H 9.696 9.696 9.120 0.576 RESID 128 (S): N 112.064 112.064 112.440 -0.376 RESID 128 (S): HA 4.224 4.224 4.227 -0.003 RESID 128 (S): C 175.000 175.000 175.666 -0.666 RESID 128 (S): CA 61.246 61.246 60.246 1.000 RESID 128 (S): CB 63.310 63.310 63.285 0.025 RESID 128 (S): H 8.373 8.373 8.261 0.112 RESID 129 (E): N 119.468 119.468 118.537 0.931 RESID 129 (E): HA 4.400 4.400 4.439 -0.039 RESID 129 (E): C 175.947 175.947 175.936 0.011 RESID 129 (E): CA 56.415 56.415 56.842 -0.427 RESID 129 (E): CB 31.730 31.730 31.974 -0.244 RESID 129 (E): H 7.267 7.267 7.572 -0.305 RESID 130 (N): N 115.968 115.968 118.249 -2.281 RESID 130 (N): HA 5.166 5.166 5.103 0.063 RESID 130 (N): C 172.000 172.000 174.100 -2.100 RESID 130 (N): CA 50.223 50.223 51.131 -0.908 RESID 130 (N): CB 39.666 39.666 39.933 -0.267 RESID 130 (N): H 8.072 8.072 8.236 -0.164 RESID 131 (P): HA 4.550 4.550 4.438 0.112 RESID 131 (P): C 176.400 176.400 176.273 0.127 RESID 131 (P): CA 63.500 63.500 63.965 -0.465 RESID 131 (P): CB 32.300 32.300 31.835 0.465 RESID 132 (E): N 119.000 119.000 119.842 -0.842 RESID 132 (E): HA 5.020 5.020 4.757 0.263 RESID 132 (E): C 174.200 174.200 175.275 -1.075 RESID 132 (E): CA 53.000 53.000 52.510 0.490 RESID 132 (E): CB 29.700 29.700 29.814 -0.114 RESID 132 (E): H 7.690 7.690 8.101 -0.411 RESID 133 (P): HA 4.000 4.000 4.266 -0.266 RESID 133 (P): C 177.391 177.391 177.673 -0.282 RESID 133 (P): CA 65.469 65.469 64.730 0.739 RESID 133 (P): CB 32.145 32.145 31.927 0.218 RESID 134 (E): N 122.846 122.846 117.737 5.109 RESID 134 (E): HA 5.220 5.220 4.231 0.989 RESID 134 (E): C 178.385 178.385 178.967 -0.582 RESID 134 (E): CA 57.592 57.592 59.159 -1.567 RESID 134 (E): CB 26.590 26.590 28.786 -2.196 RESID 134 (E): H 10.707 10.707 8.699 2.008 RESID 135 (T): N 113.016 113.016 112.664 0.352 RESID 135 (T): HA 4.182 4.182 4.136 0.046 RESID 135 (T): C 176.460 176.460 175.547 0.913 RESID 135 (T): CA 64.752 64.752 65.168 -0.416 RESID 135 (T): CB 69.248 69.248 68.753 0.495 RESID 135 (T): H 8.168 8.168 8.266 -0.098 RESID 136 (E): N 118.978 118.978 121.557 -2.579 RESID 136 (E): HA 4.564 4.564 4.394 0.170 RESID 136 (E): C 178.370 178.370 178.266 0.104 RESID 136 (E): CA 56.913 56.913 58.270 -1.357 RESID 136 (E): CB 32.100 32.100 29.970 2.130 RESID 136 (E): H 7.680 7.680 7.608 0.072 RESID 137 (S): N 116.501 116.501 115.141 1.360 RESID 137 (S): HA 4.033 4.033 4.349 -0.316 RESID 137 (S): C 175.670 175.670 176.562 -0.892 RESID 137 (S): CA 62.330 62.330 61.023 1.307 RESID 137 (S): CB 61.380 61.380 63.185 -1.805 RESID 137 (S): H 8.824 8.824 8.311 0.513 RESID 138 (N): N 123.517 123.517 120.380 3.137 RESID 138 (N): HA 4.591 4.591 4.730 -0.139 RESID 138 (N): C 175.700 175.700 175.104 0.596 RESID 138 (N): CA 57.486 57.486 57.182 0.304 RESID 138 (N): CB 34.253 34.253 36.027 -1.774 RESID 138 (N): H 8.564 8.564 8.372 0.192 RESID 139 (P): HA 4.455 4.455 4.369 0.086 RESID 139 (P): C 180.033 180.033 178.477 1.556 RESID 139 (P): CA 65.610 65.610 65.341 0.269 RESID 139 (P): CB 30.536 30.536 31.453 -0.917 RESID 140 (W): N 119.700 119.700 121.787 -2.087 RESID 140 (W): HA 4.333 4.333 4.458 -0.125 RESID 140 (W): C 179.195 179.195 177.928 1.267 RESID 140 (W): CA 62.180 62.180 61.755 0.425 RESID 140 (W): CB 30.751 30.751 29.484 1.267 RESID 140 (W): H 7.057 7.057 7.477 -0.420 RESID 141 (V): N 122.879 122.879 119.071 3.808 RESID 141 (V): HA 3.736 3.736 3.688 0.048 RESID 141 (V): C 177.416 177.416 178.508 -1.092 RESID 141 (V): CA 66.716 66.716 67.457 -0.741 RESID 141 (V): CB 31.432 31.432 31.626 -0.194 RESID 141 (V): H 9.629 9.629 8.845 0.784 RESID 142 (E): N 119.965 119.965 118.024 1.941 RESID 142 (E): HA 3.732 3.732 4.082 -0.350 RESID 142 (E): C 178.800 178.800 177.238 1.562 RESID 142 (E): CA 59.332 59.332 58.741 0.591 RESID 142 (E): CB 29.560 29.560 30.004 -0.444 RESID 142 (E): H 8.551 8.551 8.211 0.340 RESID 143 (H): N 115.364 115.364 117.923 -2.559 RESID 143 (H): HA 4.290 4.290 4.395 -0.105 RESID 143 (H): C 177.840 177.840 175.948 1.892 RESID 143 (H): CA 59.363 59.363 58.905 0.458 RESID 143 (H): CB 29.362 29.362 30.709 -1.347 RESID 143 (H): H 7.380 7.380 7.662 -0.282 RESID 144 (W): N 126.680 126.680 122.056 4.624 RESID 144 (W): HA 3.334 3.334 3.809 -0.475 RESID 144 (W): C 178.200 178.200 178.404 -0.204 RESID 144 (W): CA 62.960 62.960 60.908 2.052 RESID 144 (W): CB 28.525 28.525 28.448 0.077 RESID 144 (W): H 9.215 9.215 8.671 0.544 RESID 145 (G): N 100.130 100.130 105.168 -5.038 RESID 145 (G): C 177.391 177.391 175.421 1.970 RESID 145 (G): CA 46.760 46.760 47.152 -0.392 RESID 145 (G): H 8.834 8.834 8.492 0.342 RESID 146 (T): N 110.831 110.831 113.982 -3.151 RESID 146 (T): HA 4.319 4.319 4.027 0.292 RESID 146 (T): C 175.574 175.574 175.605 -0.031 RESID 146 (T): CA 63.260 63.260 63.963 -0.703 RESID 146 (T): CB 69.660 69.660 68.391 1.269 RESID 146 (T): H 7.594 7.594 7.501 0.093 RESID 147 (L): N 120.678 120.678 119.602 1.076 RESID 147 (L): HA 4.058 4.058 4.051 0.007 RESID 147 (L): C 177.176 177.176 176.302 0.874 RESID 147 (L): CA 54.314 54.314 55.474 -1.161 RESID 147 (L): CB 41.228 41.228 41.302 -0.074 RESID 147 (L): H 7.458 7.458 7.416 0.042 RESID 148 (L): N 117.062 117.062 118.261 -1.199 RESID 148 (L): HA 3.718 3.718 3.961 -0.243 RESID 148 (L): C 175.570 175.570 176.676 -1.106 RESID 148 (L): CA 53.951 53.951 53.864 0.087 RESID 148 (L): CB 39.600 39.600 41.100 -1.500 RESID 148 (L): H 6.482 6.482 6.802 -0.320 N HA C CA CB H RESID 3 (E): 1.990 -0.108 -0.945 0.389 -0.521 0.238 RESID 4 (I): -4.482 0.269 0.533 -0.337 3.338 -0.242 RESID 5 (G): 4.448 ----- -1.659 0.158 ----- 0.422 RESID 6 (I): 0.988 0.101 -0.566 -0.650 -2.049 -0.181 RESID 7 (F): -0.274 -0.493 -0.083 1.833 0.617 -0.611 RESID 8 (V): 2.286 -0.123 -0.179 1.153 0.581 0.836 RESID 9 (G): -2.121 ----- 0.686 0.590 ----- 0.335 RESID 12 (Y): ----- 0.415 0.818 -1.950 -0.700 ----- RESID 13 (G): -4.382 ----- 2.124 1.783 ----- 0.556 RESID 17 (L): ----- 0.394 0.874 0.435 -0.162 ----- RESID 18 (V): -0.284 -0.317 0.298 1.113 0.644 -0.333 RESID 19 (A): -1.040 -0.074 -0.970 -0.147 1.799 -0.417 RESID 20 (E): 0.651 0.020 1.549 0.352 0.010 0.784 RESID 21 (E): 1.548 -0.065 0.531 0.089 0.227 0.634 RESID 22 (A): -1.520 -0.026 -0.573 -1.008 -0.568 -0.440 RESID 23 (E): -0.148 -0.591 -0.184 0.564 -0.698 -0.039 RESID 24 (A): 0.336 -0.084 1.274 0.382 -0.659 -0.076 RESID 25 (I): 0.876 -0.062 0.475 -0.907 0.841 -0.776 RESID 26 (L): -1.161 0.008 0.214 -0.308 -0.108 -0.189 RESID 27 (T): 1.578 0.184 2.742 -0.617 0.050 0.417 RESID 28 (A): 4.020 0.049 -0.355 0.664 -0.642 -0.174 RESID 29 (Q): 0.197 -0.018 -0.514 -0.576 -0.209 -1.030 RESID 30 (G): 0.229 ----- 1.440 -0.143 ----- 0.361 RESID 31 (H): 3.670 -0.058 1.370 1.270 -0.818 -0.451 RESID 32 (K): -0.585 0.205 -0.090 -0.141 1.593 -0.155 RESID 33 (A): 1.160 0.217 -1.271 -0.657 0.960 0.929 RESID 34 (T): -0.636 -0.357 -1.769 0.333 -0.859 -1.040 RESID 35 (V): 1.705 -0.092 -0.679 -0.426 0.509 -0.185 RESID 36 (F): 0.070 -0.100 -0.243 0.792 -0.648 -0.001 RESID 37 (E): -0.811 -0.013 -0.068 -0.345 0.168 -0.140 RESID 38 (D): -1.721 0.336 -0.800 0.459 0.103 0.945 RESID 39 (P): ----- 0.086 -0.251 -0.696 1.336 ----- RESID 40 (E): -2.955 0.203 0.109 -1.252 2.062 0.501 RESID 41 (L): -0.548 -0.317 0.517 0.719 -0.147 0.340 RESID 42 (S): -3.999 -0.301 1.292 0.831 -0.690 -0.174 RESID 43 (D): -1.430 -0.183 -0.341 0.962 1.923 -0.304 RESID 44 (W): -2.599 -0.275 -0.541 0.426 -0.292 -0.041 RESID 45 (L): -6.551 0.108 0.476 -0.645 -0.160 -0.827 RESID 46 (P): ----- 0.235 -0.684 0.013 0.465 ----- RESID 47 (Y): -1.607 -0.544 -2.215 1.853 0.201 0.016 RESID 48 (Q): -4.085 -0.080 -1.471 -0.220 2.094 -0.214 RESID 49 (D): 0.135 -0.077 0.751 -2.168 -0.923 -0.551 RESID 50 (K): 3.769 0.354 -1.660 -0.149 -1.559 0.135 RESID 51 (Y): 2.824 0.249 -0.390 1.028 1.119 -0.154 RESID 52 (V): -1.224 0.490 -0.106 -1.543 0.849 0.408 RESID 53 (L): 1.159 -0.185 0.702 -1.284 -1.093 -0.029 RESID 54 (V): 0.346 -0.142 -0.353 0.594 -0.166 -0.361 RESID 55 (V): -1.741 0.336 0.464 -1.220 -0.332 -0.310 RESID 56 (T): -5.628 0.469 -0.569 -1.508 0.016 -0.382 RESID 57 (S): ----- 0.023 ----- 0.383 -0.527 -0.870 RESID 58 (T): ----- ----- ----- ----- ----- -0.528 RESID 59 (T): ----- 0.666 ----- -4.074 4.233 1.826 RESID 60 (G): ----- ----- ----- 1.720 ----- ----- RESID 61 (Q): ----- 0.150 0.314 -0.639 1.917 ----- RESID 62 (G): 0.330 ----- -0.350 0.818 ----- -0.222 RESID 63 (D): -0.161 -0.218 ----- 0.581 -0.283 -0.453 RESID 64 (L): ----- -0.160 ----- 0.801 -0.651 0.157 RESID 65 (P): ----- -0.241 ----- 0.071 -0.443 ----- RESID 66 (D): 0.844 -0.116 ----- 1.308 0.227 -0.120 RESID 67 (S): ----- 0.032 0.310 -0.216 -0.161 ----- RESID 68 (I): -0.465 0.652 -1.793 -0.357 3.632 0.333 RESID 69 (V): 2.385 0.087 -0.580 -0.957 0.589 -0.773 RESID 70 (P): ----- -0.049 2.046 0.503 -0.610 ----- RESID 71 (L): -1.131 -0.169 -1.785 0.228 -0.309 0.447 RESID 72 (F): -0.001 -0.110 -1.146 0.251 0.998 -0.579 RESID 73 (Q): -0.756 -0.135 -0.667 -0.592 -0.349 0.312 RESID 74 (G): -1.541 ----- -0.116 0.427 ----- 0.097 RESID 75 (I): 0.892 -0.271 1.504 0.325 0.574 0.060 RESID 76 (K): 0.997 -0.472 -0.349 0.497 0.426 0.321 RESID 77 (D): -2.902 -0.122 0.730 0.306 -0.513 0.242 RESID 78 (S): -3.014 0.273 -0.166 -0.005 0.306 0.242 RESID 79 (L): 0.071 0.310 -2.625 -2.353 -3.019 -0.603 RESID 80 (G): 1.596 ----- -0.011 -0.291 ----- -0.707 RESID 81 (F): 1.856 0.296 1.880 -0.018 -0.681 0.449 RESID 82 (Q): 2.851 0.245 -0.720 2.120 1.900 2.068 RESID 83 (P): ----- -0.010 1.490 -0.364 -0.882 ----- RESID 84 (N): 1.475 -0.072 -0.508 -0.455 -1.156 0.204 RESID 85 (L): 1.075 -0.439 0.384 1.083 -1.015 -0.449 RESID 86 (R): 4.213 0.771 0.876 0.216 -1.605 -0.580 RESID 87 (Y): -0.975 1.264 -0.342 -1.440 3.674 0.038 RESID 88 (G): 1.662 ----- 1.198 1.175 ----- 0.192 RESID 89 (V): -0.394 0.390 -0.777 0.045 0.919 -0.664 RESID 90 (I): -0.844 -0.017 -0.603 0.801 -0.254 -0.080 RESID 91 (A): -0.865 -0.028 -1.715 -0.724 1.098 0.365 RESID 92 (L): ----- -0.101 1.003 0.710 -2.704 ----- RESID 93 (G): 2.367 ----- 0.028 0.069 ----- -0.117 RESID 94 (D): -0.779 0.041 -0.008 1.341 2.231 -0.191 RESID 95 (S): 4.515 -0.315 -0.132 0.620 -0.837 -0.355 RESID 96 (S): 3.139 -0.071 -1.204 0.373 -0.279 0.885 RESID 97 (Y): -0.906 0.344 -1.563 -2.582 0.574 -0.244 RESID 98 (V): -5.577 0.282 -0.486 -2.173 0.991 -0.592 RESID 99 (N): 1.432 -0.430 -1.594 -0.107 -1.556 0.248 RESID 100 (F): -1.441 0.436 -0.905 -3.762 1.744 -0.111 RESID 101 (C): ----- -0.642 ----- 4.970 -0.915 1.236 RESID 102 (N): ----- -0.201 ----- 1.171 0.166 -0.491 RESID 103 (G): ----- ----- -0.165 0.281 ----- ----- RESID 104 (G): -2.925 ----- -1.544 1.253 ----- -0.654 RESID 105 (K): -1.146 -0.010 0.730 0.529 -0.388 0.287 RESID 106 (Q): 0.701 0.053 0.926 -0.399 0.145 0.242 RESID 107 (F): 4.573 -0.089 0.459 0.502 0.493 0.266 RESID 108 (D): -3.098 -0.299 -1.252 1.103 3.151 0.258 RESID 109 (A): -4.182 -0.041 0.663 0.077 -0.228 0.354 RESID 110 (L): 0.313 0.058 -1.287 0.003 0.795 0.179 RESID 111 (L): -0.455 -0.099 0.383 0.105 -2.470 0.239 RESID 112 (Q): 1.031 0.018 2.615 1.187 1.310 0.693 RESID 113 (E): 4.048 0.113 0.147 0.586 -0.181 0.220 RESID 114 (Q): -0.458 0.332 -2.672 -0.966 -4.316 0.061 RESID 115 (S): -0.945 -0.232 -0.858 1.918 -3.073 -0.160 RESID 116 (A): -4.147 0.503 0.461 -0.711 0.975 -0.148 RESID 117 (Q): -1.250 0.059 -2.063 -0.881 -0.183 -0.121 RESID 118 (R): 8.165 -1.957 1.181 1.655 -3.676 0.178 RESID 119 (V): 11.085 -0.236 0.909 1.138 -1.611 0.784 RESID 120 (G): 0.575 ----- -1.027 -1.278 ----- 0.164 RESID 121 (E): -1.244 -0.121 0.387 -0.498 -0.308 -0.240 RESID 122 (M): 1.106 -0.548 0.339 2.116 0.930 0.381 RESID 123 (L): 7.176 -0.075 -1.327 0.750 -1.605 0.195 RESID 124 (L): 1.189 0.471 0.225 0.349 -0.955 0.061 RESID 125 (I): -0.750 -0.128 -0.645 -0.579 -0.182 0.213 RESID 126 (D): -1.503 -0.558 0.380 0.084 -1.219 0.775 RESID 127 (A): -0.322 -0.175 -0.401 -0.138 -0.245 0.576 RESID 128 (S): -0.376 -0.003 -0.666 1.000 0.025 0.112 RESID 129 (E): 0.931 -0.039 0.011 -0.427 -0.244 -0.305 RESID 130 (N): -2.281 0.063 -2.100 -0.908 -0.267 -0.164 RESID 131 (P): ----- 0.112 0.127 -0.465 0.465 ----- RESID 132 (E): -0.842 0.263 -1.075 0.490 -0.114 -0.411 RESID 133 (P): ----- -0.266 -0.282 0.739 0.218 ----- RESID 134 (E): 5.109 0.989 -0.582 -1.567 -2.196 2.008 RESID 135 (T): 0.352 0.046 0.913 -0.416 0.495 -0.098 RESID 136 (E): -2.579 0.170 0.104 -1.357 2.130 0.072 RESID 137 (S): 1.360 -0.316 -0.892 1.307 -1.805 0.513 RESID 138 (N): 3.137 -0.139 0.596 0.304 -1.774 0.192 RESID 139 (P): ----- 0.086 1.556 0.269 -0.917 ----- RESID 140 (W): -2.087 -0.125 1.267 0.425 1.267 -0.420 RESID 141 (V): 3.808 0.048 -1.092 -0.741 -0.194 0.784 RESID 142 (E): 1.941 -0.350 1.562 0.591 -0.444 0.340 RESID 143 (H): -2.559 -0.105 1.892 0.458 -1.347 -0.282 RESID 144 (W): 4.624 -0.475 -0.204 2.052 0.077 0.544 RESID 145 (G): -5.038 ----- 1.970 -0.392 ----- 0.342 RESID 146 (T): -3.151 0.292 -0.031 -0.703 1.269 0.093 RESID 147 (L): 1.076 0.007 0.874 -1.161 -0.074 0.042 RESID 148 (L): -1.199 -0.243 -1.106 0.087 -1.500 -0.320 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 120 Average Difference: -0.101 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 154 Average Difference: -0.005 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 132 Average Difference: 0.090 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 141 Average Difference: -0.059 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 127 Average Difference: 0.018 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 126 Average Difference: -0.055 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.262 -0.033 RESID 2 (A): C 173.315 173.315 175.733 -2.418 RESID 2 (A): CA 51.580 51.580 52.669 -1.089 RESID 2 (A): CB 20.223 20.223 19.676 0.547 RESID 3 (E): N 121.874 121.874 118.143 3.731 RESID 3 (E): HA 5.274 5.274 5.362 -0.088 RESID 3 (E): C 174.545 174.545 175.436 -0.891 RESID 3 (E): CA 55.850 55.850 55.429 0.420 RESID 3 (E): CB 31.720 31.720 32.351 -0.631 RESID 3 (E): H 8.696 8.696 8.386 0.310 RESID 4 (I): N 120.672 120.672 124.960 -4.288 RESID 4 (I): HA 5.109 5.109 4.687 0.422 RESID 4 (I): C 175.463 175.463 174.869 0.594 RESID 4 (I): CA 59.833 59.833 60.143 -0.310 RESID 4 (I): CB 43.670 43.670 40.353 3.317 RESID 4 (I): H 8.860 8.860 9.177 -0.317 RESID 5 (G): N 119.310 119.310 114.640 4.670 RESID 5 (G): C 171.260 171.260 172.956 -1.696 RESID 5 (G): CA 43.820 43.820 43.534 0.286 RESID 5 (G): H 8.469 8.469 7.934 0.535 RESID 6 (I): N 126.915 126.915 126.290 0.625 RESID 6 (I): HA 5.190 5.190 5.017 0.173 RESID 6 (I): C 173.901 173.901 174.473 -0.572 RESID 6 (I): CA 60.000 60.000 60.678 -0.678 RESID 6 (I): CB 38.000 38.000 39.636 -1.636 RESID 6 (I): H 9.056 9.056 9.245 -0.189 RESID 7 (F): N 127.354 127.354 127.657 -0.303 RESID 7 (F): HA 4.512 4.512 5.282 -0.770 RESID 7 (F): C 174.230 174.230 174.624 -0.394 RESID 7 (F): CA 58.410 58.410 56.468 1.942 RESID 7 (F): CB 41.728 41.728 40.700 1.028 RESID 7 (F): H 8.960 8.960 9.622 -0.662 RESID 8 (V): N 127.270 127.270 124.864 2.406 RESID 8 (V): HA 5.060 5.060 5.230 -0.170 RESID 8 (V): C 175.450 175.450 175.487 -0.037 RESID 8 (V): CA 61.200 61.200 59.363 1.837 RESID 8 (V): CB 34.437 34.437 34.798 -0.361 RESID 8 (V): H 8.581 8.581 8.329 0.252 RESID 9 (G): N 115.000 115.000 114.935 0.065 RESID 9 (G): C 173.150 173.150 173.974 -0.824 RESID 9 (G): CA 45.000 45.000 45.246 -0.246 RESID 9 (G): H 9.393 9.393 8.402 0.991 RESID 12 (Y): HA 4.695 4.695 4.591 0.104 RESID 12 (Y): C 176.560 176.560 173.526 3.034 RESID 12 (Y): CA 57.750 57.750 58.194 -0.444 RESID 12 (Y): CB 38.000 38.000 40.778 -2.778 RESID 13 (G): N 109.870 109.870 111.899 -2.029 RESID 13 (G): C 175.930 175.930 173.370 2.560 RESID 13 (G): CA 46.000 46.000 44.463 1.537 RESID 13 (G): H 8.500 8.500 7.016 1.484 RESID 17 (L): HA 4.230 4.230 3.944 0.286 RESID 17 (L): C 179.210 179.210 178.367 0.843 RESID 17 (L): CA 58.400 58.400 57.813 0.587 RESID 17 (L): CB 41.300 41.300 41.334 -0.034 RESID 18 (V): N 117.231 117.231 117.863 -0.632 RESID 18 (V): HA 3.323 3.323 3.547 -0.224 RESID 18 (V): C 178.460 178.460 178.031 0.429 RESID 18 (V): CA 66.866 66.866 66.219 0.647 RESID 18 (V): CB 31.460 31.460 31.281 0.179 RESID 18 (V): H 7.645 7.645 7.565 0.080 RESID 19 (A): N 121.820 121.820 121.741 0.079 RESID 19 (A): HA 3.816 3.816 3.970 -0.154 RESID 19 (A): C 178.180 178.180 179.283 -1.103 RESID 19 (A): CA 55.576 55.576 55.615 -0.039 RESID 19 (A): CB 20.000 20.000 17.945 2.055 RESID 19 (A): H 8.010 8.010 8.044 -0.034 RESID 20 (E): N 118.960 118.960 118.498 0.462 RESID 20 (E): HA 4.016 4.016 3.998 0.018 RESID 20 (E): C 180.950 180.950 179.407 1.543 RESID 20 (E): CA 59.666 59.666 59.083 0.583 RESID 20 (E): CB 29.300 29.300 29.296 0.004 RESID 20 (E): H 8.700 8.700 7.889 0.811 RESID 21 (E): N 121.371 121.371 119.552 1.819 RESID 21 (E): HA 4.044 4.044 4.067 -0.023 RESID 21 (E): C 179.419 179.419 178.839 0.580 RESID 21 (E): CA 59.310 59.310 59.207 0.103 RESID 21 (E): CB 29.561 29.561 29.337 0.224 RESID 21 (E): H 8.632 8.632 8.019 0.613 RESID 22 (A): N 121.329 121.329 122.926 -1.597 RESID 22 (A): HA 4.058 4.058 4.061 -0.003 RESID 22 (A): C 178.823 178.823 179.427 -0.604 RESID 22 (A): CA 54.677 54.677 55.646 -0.969 RESID 22 (A): CB 17.643 17.643 18.090 -0.447 RESID 22 (A): H 8.182 8.182 8.547 -0.365 RESID 23 (E): N 119.035 119.035 119.384 -0.349 RESID 23 (E): HA 3.404 3.404 4.024 -0.620 RESID 23 (E): C 178.375 178.375 178.613 -0.238 RESID 23 (E): CA 60.308 60.308 59.799 0.509 RESID 23 (E): CB 28.930 28.930 29.534 -0.604 RESID 23 (E): H 8.387 8.387 8.398 -0.011 RESID 24 (A): N 122.207 122.207 122.202 0.005 RESID 24 (A): HA 4.030 4.030 4.116 -0.086 RESID 24 (A): C 181.132 181.132 179.930 1.202 RESID 24 (A): CA 55.487 55.487 55.045 0.442 RESID 24 (A): CB 18.000 18.000 18.614 -0.614 RESID 24 (A): H 7.535 7.535 7.731 -0.196 RESID 25 (I): N 121.059 121.059 119.847 1.212 RESID 25 (I): HA 3.664 3.664 3.656 0.008 RESID 25 (I): C 178.419 178.419 177.864 0.555 RESID 25 (I): CA 65.108 65.108 66.250 -1.142 RESID 25 (I): CB 38.963 38.963 38.178 0.785 RESID 25 (I): H 7.800 7.800 8.575 -0.775 RESID 26 (L): N 119.307 119.307 120.432 -1.125 RESID 26 (L): HA 4.176 4.176 4.154 0.022 RESID 26 (L): C 179.863 179.863 179.759 0.104 RESID 26 (L): CA 57.946 57.946 58.386 -0.440 RESID 26 (L): CB 41.140 41.140 41.361 -0.221 RESID 26 (L): H 8.509 8.509 8.457 0.052 RESID 27 (T): N 117.830 117.830 115.903 1.927 RESID 27 (T): HA 4.524 4.524 4.245 0.279 RESID 27 (T): C 179.027 179.027 176.402 2.625 RESID 27 (T): CA 66.000 66.000 66.511 -0.511 RESID 27 (T): CB 68.600 68.600 68.879 -0.279 RESID 27 (T): H 8.796 8.796 8.508 0.288 RESID 28 (A): N 126.313 126.313 122.679 3.634 RESID 28 (A): HA 4.205 4.205 4.153 0.052 RESID 28 (A): C 179.360 179.360 179.408 -0.048 RESID 28 (A): CA 55.000 55.000 54.410 0.590 RESID 28 (A): CB 17.650 17.650 18.310 -0.660 RESID 28 (A): H 7.832 7.832 7.937 -0.105 RESID 29 (Q): N 115.527 115.527 116.518 -0.991 RESID 29 (Q): HA 4.127 4.127 4.148 -0.021 RESID 29 (Q): C 176.547 176.547 176.866 -0.319 RESID 29 (Q): CA 56.563 56.563 56.913 -0.350 RESID 29 (Q): CB 29.410 29.410 29.720 -0.310 RESID 29 (Q): H 7.353 7.353 8.170 -0.817 RESID 30 (G): N 105.961 105.961 105.272 0.689 RESID 30 (G): C 174.785 174.785 173.554 1.231 RESID 30 (G): CA 44.500 44.500 44.554 -0.054 RESID 30 (G): H 7.923 7.923 7.659 0.265 RESID 31 (H): N 119.471 119.471 117.431 2.040 RESID 31 (H): HA 4.835 4.835 4.799 0.036 RESID 31 (H): C 174.665 174.665 173.650 1.015 RESID 31 (H): CA 55.842 55.842 54.690 1.152 RESID 31 (H): CB 32.000 32.000 32.851 -0.851 RESID 31 (H): H 7.558 7.558 8.109 -0.551 RESID 32 (K): N 121.854 121.854 123.126 -1.272 RESID 32 (K): HA 4.723 4.723 4.401 0.322 RESID 32 (K): C 174.466 174.466 174.863 -0.397 RESID 32 (K): CA 54.865 54.865 54.947 -0.082 RESID 32 (K): CB 32.960 32.960 31.589 1.371 RESID 32 (K): H 8.665 8.665 8.745 -0.080 RESID 33 (A): N 130.188 130.188 128.855 1.333 RESID 33 (A): HA 5.818 5.818 5.625 0.193 RESID 33 (A): C 175.567 175.567 176.622 -1.055 RESID 33 (A): CA 49.976 49.976 50.848 -0.872 RESID 33 (A): CB 22.297 22.297 21.616 0.682 RESID 33 (A): H 8.837 8.837 7.979 0.858 RESID 34 (T): N 117.164 117.164 117.299 -0.135 RESID 34 (T): HA 4.359 4.359 4.560 -0.201 RESID 34 (T): C 171.315 171.315 172.799 -1.484 RESID 34 (T): CA 61.840 61.840 60.998 0.842 RESID 34 (T): CB 71.800 71.800 71.943 -0.143 RESID 34 (T): H 7.826 7.826 8.756 -0.930 RESID 35 (V): N 126.650 126.650 122.714 3.936 RESID 35 (V): HA 4.183 4.183 4.490 -0.307 RESID 35 (V): C 174.675 174.675 175.098 -0.423 RESID 35 (V): CA 61.928 61.928 61.590 0.338 RESID 35 (V): CB 32.650 32.650 32.457 0.193 RESID 35 (V): H 8.496 8.496 8.395 0.101 RESID 36 (F): N 127.630 127.630 125.924 1.706 RESID 36 (F): HA 4.551 4.551 4.707 -0.156 RESID 36 (F): C 174.347 174.347 174.240 0.107 RESID 36 (F): CA 57.482 57.482 56.558 0.924 RESID 36 (F): CB 40.165 40.165 40.816 -0.651 RESID 36 (F): H 9.164 9.164 9.220 -0.056 RESID 37 (E): N 123.516 123.516 123.804 -0.288 RESID 37 (E): HA 4.470 4.470 4.455 0.015 RESID 37 (E): C 175.954 175.954 176.094 -0.140 RESID 37 (E): CA 55.719 55.719 55.760 -0.041 RESID 37 (E): CB 31.460 31.460 31.035 0.425 RESID 37 (E): H 8.455 8.455 8.676 -0.221 RESID 38 (D): N 120.395 120.395 122.515 -2.120 RESID 38 (D): HA 4.833 4.833 4.426 0.407 RESID 38 (D): C 173.920 173.920 174.552 -0.632 RESID 38 (D): CA 54.477 54.477 54.207 0.270 RESID 38 (D): CB 40.604 40.604 40.670 -0.067 RESID 38 (D): H 9.602 9.602 8.451 1.151 RESID 39 (P): HA 4.680 4.680 4.534 0.146 RESID 39 (P): C 176.274 176.274 176.204 0.070 RESID 39 (P): CA 62.984 62.984 63.321 -0.337 RESID 39 (P): CB 34.400 34.400 32.977 1.423 RESID 40 (E): N 119.026 119.026 120.518 -1.492 RESID 40 (E): HA 4.728 4.728 4.607 0.121 RESID 40 (E): C 177.827 177.827 177.700 0.127 RESID 40 (E): CA 53.970 53.970 54.854 -0.884 RESID 40 (E): CB 33.400 33.400 31.659 1.741 RESID 40 (E): H 9.178 9.178 8.449 0.729 RESID 41 (L): N 123.708 123.708 124.490 -0.782 RESID 41 (L): HA 3.894 3.894 4.209 -0.315 RESID 41 (L): C 178.730 178.730 178.212 0.518 RESID 41 (L): CA 58.407 58.407 57.580 0.828 RESID 41 (L): CB 41.653 41.653 41.825 -0.172 RESID 41 (L): H 9.160 9.160 8.812 0.348 RESID 42 (S): N 110.500 110.500 114.565 -4.065 RESID 42 (S): HA 4.010 4.010 4.286 -0.276 RESID 42 (S): C 176.300 176.300 175.134 1.166 RESID 42 (S): CA 61.600 61.600 60.867 0.732 RESID 42 (S): CB 62.140 62.140 62.811 -0.671 RESID 42 (S): H 8.415 8.415 8.594 -0.179 RESID 43 (D): N 119.770 119.770 120.836 -1.066 RESID 43 (D): HA 4.457 4.457 4.668 -0.211 RESID 43 (D): C 176.150 176.150 176.359 -0.209 RESID 43 (D): CA 56.750 56.750 55.622 1.128 RESID 43 (D): CB 42.700 42.700 40.974 1.726 RESID 43 (D): H 7.690 7.690 7.941 -0.251 RESID 44 (W): N 118.500 118.500 121.139 -2.639 RESID 44 (W): HA 4.210 4.210 4.517 -0.307 RESID 44 (W): C 177.150 177.150 177.704 -0.554 RESID 44 (W): CA 59.387 59.387 58.531 0.856 RESID 44 (W): CB 30.310 30.310 30.073 0.237 RESID 44 (W): H 7.464 7.464 7.304 0.160 RESID 45 (L): N 114.100 114.100 120.642 -6.542 RESID 45 (L): HA 4.175 4.175 4.066 0.109 RESID 45 (L): C 176.300 176.300 175.814 0.486 RESID 45 (L): CA 59.560 59.560 60.151 -0.591 RESID 45 (L): CB 39.220 39.220 39.295 -0.075 RESID 45 (L): H 7.550 7.550 8.393 -0.843 RESID 46 (P): HA 4.380 4.380 4.104 0.276 RESID 46 (P): C 176.799 176.799 177.007 -0.208 RESID 46 (P): CA 65.287 65.287 65.137 0.150 RESID 46 (P): CB 31.600 31.600 31.221 0.379 RESID 47 (Y): N 113.790 113.790 113.713 0.077 RESID 47 (Y): HA 4.120 4.120 4.602 -0.482 RESID 47 (Y): C 175.730 175.730 177.774 -2.044 RESID 47 (Y): CA 59.200 59.200 57.144 2.056 RESID 47 (Y): CB 38.016 38.016 37.448 0.568 RESID 47 (Y): H 8.291 8.291 8.046 0.245 RESID 48 (Q): N 116.524 116.524 120.129 -3.605 RESID 48 (Q): HA 3.885 3.885 3.973 -0.088 RESID 48 (Q): C 174.381 174.381 175.998 -1.617 RESID 48 (Q): CA 59.826 59.826 59.569 0.257 RESID 48 (Q): CB 31.000 31.000 28.741 2.259 RESID 48 (Q): H 7.300 7.300 7.490 -0.190 RESID 49 (D): N 114.657 114.657 111.985 2.672 RESID 49 (D): HA 4.687 4.687 4.658 0.029 RESID 49 (D): C 176.307 176.307 175.782 0.525 RESID 49 (D): CA 51.735 51.735 53.961 -2.226 RESID 49 (D): CB 40.200 40.200 41.029 -0.829 RESID 49 (D): H 7.854 7.854 8.390 -0.536 RESID 50 (K): N 123.514 123.514 119.528 3.986 RESID 50 (K): HA 4.590 4.590 4.567 0.023 RESID 50 (K): C 172.964 172.964 175.144 -2.180 RESID 50 (K): CA 54.693 54.693 54.597 0.096 RESID 50 (K): CB 33.500 33.500 34.953 -1.453 RESID 50 (K): H 7.833 7.833 7.567 0.266 RESID 51 (Y): N 118.375 118.375 115.686 2.689 RESID 51 (Y): HA 6.055 6.055 5.733 0.322 RESID 51 (Y): C 175.875 175.875 176.479 -0.604 RESID 51 (Y): CA 56.421 56.421 55.545 0.876 RESID 51 (Y): CB 42.477 42.477 40.750 1.727 RESID 51 (Y): H 7.745 7.745 7.944 -0.199 RESID 52 (V): N 112.527 112.527 113.542 -1.015 RESID 52 (V): HA 5.500 5.500 4.923 0.577 RESID 52 (V): C 173.910 173.910 173.990 -0.080 RESID 52 (V): CA 58.696 58.696 60.296 -1.600 RESID 52 (V): CB 36.492 36.492 35.538 0.955 RESID 52 (V): H 8.673 8.673 8.239 0.434 RESID 53 (L): N 124.294 124.294 123.410 0.884 RESID 53 (L): HA 4.900 4.900 5.200 -0.300 RESID 53 (L): C 175.070 175.070 174.438 0.632 RESID 53 (L): CA 52.566 52.566 53.575 -1.010 RESID 53 (L): CB 45.230 45.230 46.444 -1.214 RESID 53 (L): H 9.137 9.137 9.110 0.027 RESID 54 (V): N 127.850 127.850 127.070 0.780 RESID 54 (V): HA 4.510 4.510 4.749 -0.239 RESID 54 (V): C 174.030 174.030 174.455 -0.425 RESID 54 (V): CA 61.825 61.825 60.927 0.898 RESID 54 (V): CB 32.691 32.691 33.191 -0.500 RESID 54 (V): H 8.619 8.619 9.061 -0.442 RESID 55 (V): N 127.181 127.181 127.906 -0.725 RESID 55 (V): HA 5.085 5.085 4.743 0.342 RESID 55 (V): C 174.942 174.942 174.339 0.603 RESID 55 (V): CA 60.069 60.069 61.022 -0.953 RESID 55 (V): CB 33.222 33.222 33.846 -0.624 RESID 55 (V): H 8.578 8.578 8.912 -0.334 RESID 56 (T): N 117.420 117.420 121.141 -3.721 RESID 56 (T): HA 5.590 5.590 4.675 0.915 RESID 56 (T): C 172.640 172.640 173.097 -0.457 RESID 56 (T): CA 59.359 59.359 60.776 -1.417 RESID 56 (T): CB 70.715 70.715 70.420 0.295 RESID 56 (T): H 8.710 8.710 8.993 -0.283 RESID 57 (S): HA 5.250 5.250 4.987 0.263 RESID 57 (S): CA 57.730 57.730 57.622 0.108 RESID 57 (S): CB 64.500 64.500 63.082 1.418 RESID 57 (S): H 8.075 8.075 8.941 -0.866 RESID 58 (T): H 7.900 7.900 7.535 0.365 RESID 59 (T): HA 4.900 4.900 3.772 1.128 RESID 59 (T): CA 61.200 61.200 66.082 -4.882 RESID 59 (T): CB 73.400 73.400 68.921 4.479 RESID 59 (T): H 9.230 9.230 8.210 1.020 RESID 60 (G): CA 46.500 46.500 45.616 0.884 RESID 61 (Q): HA 4.406 4.406 3.992 0.414 RESID 61 (Q): C 175.950 175.950 176.439 -0.489 RESID 61 (Q): CA 55.350 55.350 58.024 -2.674 RESID 61 (Q): CB 29.160 29.160 28.850 0.310 RESID 62 (G): N 108.420 108.420 104.495 3.925 RESID 62 (G): C 173.134 173.134 172.248 0.886 RESID 62 (G): CA 45.784 45.784 45.165 0.619 RESID 62 (G): H 8.073 8.073 8.063 0.010 RESID 63 (D): N 118.400 118.400 118.384 0.016 RESID 63 (D): HA 4.780 4.780 4.588 0.192 RESID 63 (D): CA 53.296 53.296 53.018 0.278 RESID 63 (D): CB 42.740 42.740 42.374 0.366 RESID 63 (D): H 7.248 7.248 7.776 -0.528 RESID 64 (L): HA 4.400 4.400 4.332 0.068 RESID 64 (L): CA 53.150 53.150 52.791 0.359 RESID 64 (L): CB 41.687 41.687 41.911 -0.224 RESID 64 (L): H 8.445 8.445 8.079 0.366 RESID 65 (P): HA 4.293 4.293 4.686 -0.393 RESID 65 (P): CA 62.344 62.344 61.628 0.716 RESID 65 (P): CB 32.480 32.480 33.068 -0.588 RESID 66 (D): N 121.200 121.200 119.517 1.683 RESID 66 (D): HA 4.260 4.260 4.401 -0.141 RESID 66 (D): CA 57.630 57.630 56.521 1.109 RESID 66 (D): CB 40.800 40.800 40.696 0.104 RESID 66 (D): H 8.605 8.605 8.553 0.052 RESID 67 (S): HA 4.292 4.292 4.389 -0.097 RESID 67 (S): C 175.650 175.650 175.175 0.475 RESID 67 (S): CA 60.500 60.500 60.881 -0.381 RESID 67 (S): CB 63.530 63.530 64.113 -0.583 RESID 68 (I): N 120.550 120.550 120.698 -0.148 RESID 68 (I): HA 5.110 5.110 4.489 0.621 RESID 68 (I): C 174.713 174.713 176.690 -1.977 RESID 68 (I): CA 60.400 60.400 60.860 -0.460 RESID 68 (I): CB 43.240 43.240 39.723 3.517 RESID 68 (I): H 7.870 7.870 7.501 0.369 RESID 69 (V): N 125.740 125.740 123.449 2.291 RESID 69 (V): HA 3.745 3.745 3.789 -0.044 RESID 69 (V): C 174.500 174.500 174.905 -0.405 RESID 69 (V): CA 68.550 68.550 69.193 -0.643 RESID 69 (V): CB 30.130 30.130 28.789 1.341 RESID 69 (V): H 7.428 7.428 8.670 -1.242 RESID 70 (P): HA 4.292 4.292 4.346 -0.054 RESID 70 (P): C 180.820 180.820 179.127 1.693 RESID 70 (P): CA 66.470 66.470 65.900 0.570 RESID 70 (P): CB 30.657 30.657 31.285 -0.628 RESID 71 (L): N 119.467 119.467 120.291 -0.824 RESID 71 (L): HA 3.845 3.845 4.039 -0.194 RESID 71 (L): C 176.489 176.489 178.269 -1.780 RESID 71 (L): CA 58.207 58.207 57.842 0.365 RESID 71 (L): CB 41.486 41.486 41.813 -0.327 RESID 71 (L): H 7.918 7.918 7.357 0.561 RESID 72 (F): N 119.361 119.361 119.523 -0.162 RESID 72 (F): HA 3.145 3.145 3.297 -0.152 RESID 72 (F): C 175.968 175.968 177.180 -1.212 RESID 72 (F): CA 61.821 61.821 61.737 0.084 RESID 72 (F): CB 39.547 39.547 38.635 0.912 RESID 72 (F): H 7.903 7.903 8.633 -0.730 RESID 73 (Q): N 116.100 116.100 116.769 -0.669 RESID 73 (Q): HA 3.527 3.527 3.716 -0.189 RESID 73 (Q): C 177.871 177.871 178.593 -0.722 RESID 73 (Q): CA 58.140 58.140 58.816 -0.676 RESID 73 (Q): CB 28.147 28.147 28.487 -0.340 RESID 73 (Q): H 9.042 9.042 8.942 0.100 RESID 74 (G): N 107.110 107.110 108.617 -1.507 RESID 74 (G): C 175.894 175.894 176.129 -0.235 RESID 74 (G): CA 47.280 47.280 46.829 0.451 RESID 74 (G): H 8.045 8.045 7.791 0.254 RESID 75 (I): N 123.629 123.629 122.797 0.832 RESID 75 (I): HA 3.050 3.050 3.364 -0.314 RESID 75 (I): C 178.622 178.622 177.072 1.550 RESID 75 (I): CA 65.257 65.257 64.805 0.452 RESID 75 (I): CB 37.968 37.968 37.458 0.510 RESID 75 (I): H 8.174 8.174 8.034 0.140 RESID 76 (K): N 119.363 119.363 118.385 0.978 RESID 76 (K): HA 3.305 3.305 3.797 -0.492 RESID 76 (K): C 177.909 177.909 178.246 -0.337 RESID 76 (K): CA 59.705 59.705 59.195 0.510 RESID 76 (K): CB 32.350 32.350 31.921 0.429 RESID 76 (K): H 7.600 7.600 7.501 0.099 RESID 77 (D): N 115.190 115.190 118.046 -2.856 RESID 77 (D): HA 4.482 4.482 4.751 -0.269 RESID 77 (D): C 178.825 178.825 177.756 1.069 RESID 77 (D): CA 56.280 56.280 55.821 0.459 RESID 77 (D): CB 41.190 41.190 42.478 -1.288 RESID 77 (D): H 8.482 8.482 8.291 0.191 RESID 78 (S): N 112.576 112.576 115.449 -2.873 RESID 78 (S): HA 4.728 4.728 4.377 0.351 RESID 78 (S): C 174.556 174.556 174.948 -0.392 RESID 78 (S): CA 60.045 60.045 59.758 0.287 RESID 78 (S): CB 64.643 64.643 64.065 0.578 RESID 78 (S): H 8.273 8.273 7.880 0.393 RESID 79 (L): N 120.833 120.833 120.674 0.159 RESID 79 (L): HA 4.815 4.815 4.437 0.378 RESID 79 (L): C 176.251 176.251 179.113 -2.862 RESID 79 (L): CA 53.960 53.960 56.386 -2.426 RESID 79 (L): CB 39.196 39.196 42.113 -2.917 RESID 79 (L): H 7.025 7.025 7.497 -0.472 RESID 80 (G): N 108.861 108.861 107.044 1.817 RESID 80 (G): C 173.623 173.623 173.560 0.063 RESID 80 (G): CA 46.229 46.229 46.605 -0.376 RESID 80 (G): H 7.499 7.499 8.331 -0.832 RESID 81 (F): N 121.441 121.441 120.500 0.941 RESID 81 (F): HA 5.060 5.060 4.820 0.240 RESID 81 (F): C 174.411 174.411 172.616 1.795 RESID 81 (F): CA 57.211 57.211 57.288 -0.077 RESID 81 (F): CB 40.620 40.620 41.463 -0.843 RESID 81 (F): H 8.018 8.018 7.453 0.565 RESID 82 (Q): N 126.480 126.480 124.006 2.474 RESID 82 (Q): HA 4.890 4.890 4.652 0.238 RESID 82 (Q): C 172.700 172.700 173.301 -0.601 RESID 82 (Q): CA 54.177 54.177 51.967 2.210 RESID 82 (Q): CB 32.600 32.600 30.795 1.805 RESID 82 (Q): H 9.588 9.588 7.497 2.091 RESID 83 (P): HA 4.373 4.373 4.297 0.076 RESID 83 (P): C 178.163 178.163 176.650 1.513 RESID 83 (P): CA 63.691 63.691 64.213 -0.522 RESID 83 (P): CB 31.865 31.865 32.581 -0.716 RESID 84 (N): N 116.900 116.900 114.299 2.601 RESID 84 (N): HA 4.769 4.769 4.907 -0.138 RESID 84 (N): C 173.332 173.332 173.770 -0.438 RESID 84 (N): CA 52.560 52.560 52.608 -0.048 RESID 84 (N): CB 39.260 39.260 40.687 -1.427 RESID 84 (N): H 8.578 8.578 8.268 0.310 RESID 85 (L): N 124.380 124.380 123.150 1.230 RESID 85 (L): HA 4.046 4.046 4.504 -0.458 RESID 85 (L): C 175.880 175.880 175.507 0.373 RESID 85 (L): CA 55.842 55.842 54.668 1.174 RESID 85 (L): CB 42.300 42.300 43.426 -1.126 RESID 85 (L): H 7.240 7.240 7.683 -0.443 RESID 86 (R): N 128.715 128.715 123.875 4.840 RESID 86 (R): HA 5.794 5.794 5.098 0.696 RESID 86 (R): C 175.554 175.554 174.692 0.862 RESID 86 (R): CA 54.442 54.442 54.321 0.121 RESID 86 (R): CB 32.873 32.873 34.266 -1.393 RESID 86 (R): H 7.732 7.732 8.228 -0.496 RESID 87 (Y): N 117.420 117.420 119.265 -1.845 RESID 87 (Y): HA 6.765 6.765 5.604 1.161 RESID 87 (Y): C 172.931 172.931 173.159 -0.228 RESID 87 (Y): CA 55.261 55.261 56.448 -1.187 RESID 87 (Y): CB 44.938 44.938 41.635 3.303 RESID 87 (Y): H 8.783 8.783 8.136 0.647 RESID 88 (G): N 107.765 107.765 105.381 2.384 RESID 88 (G): C 172.621 172.621 171.365 1.256 RESID 88 (G): CA 43.861 43.861 42.806 1.055 RESID 88 (G): H 8.905 8.905 8.602 0.303 RESID 89 (V): N 118.180 118.180 116.662 1.518 RESID 89 (V): HA 5.001 5.001 4.826 0.175 RESID 89 (V): C 172.939 172.939 173.587 -0.648 RESID 89 (V): CA 60.999 60.999 59.428 1.571 RESID 89 (V): CB 36.398 36.398 34.703 1.695 RESID 89 (V): H 7.499 7.499 8.090 -0.591 RESID 90 (I): N 125.000 125.000 124.592 0.408 RESID 90 (I): HA 4.127 4.127 4.071 0.056 RESID 90 (I): C 173.099 173.099 173.699 -0.600 RESID 90 (I): CA 60.488 60.488 60.036 0.452 RESID 90 (I): CB 40.398 40.398 39.162 1.236 RESID 90 (I): H 8.810 8.810 8.931 -0.121 RESID 91 (A): N 129.036 129.036 129.719 -0.683 RESID 91 (A): HA 5.326 5.326 5.303 0.023 RESID 91 (A): C 174.000 174.000 175.763 -1.763 RESID 91 (A): CA 49.000 49.000 49.887 -0.887 RESID 91 (A): CB 22.100 22.100 20.909 1.191 RESID 91 (A): H 9.253 9.253 8.840 0.413 RESID 92 (L): HA 4.931 4.931 5.111 -0.180 RESID 92 (L): C 177.366 177.366 176.157 1.209 RESID 92 (L): CA 54.917 54.917 54.087 0.830 RESID 92 (L): CB 43.400 43.400 46.361 -2.961 RESID 93 (G): N 110.663 110.663 106.986 3.677 RESID 93 (G): C 172.029 172.029 172.245 -0.216 RESID 93 (G): CA 45.730 45.730 45.243 0.487 RESID 93 (G): H 8.687 8.687 8.832 -0.145 RESID 94 (D): N 119.304 119.304 120.416 -1.112 RESID 94 (D): HA 5.260 5.260 4.735 0.525 RESID 94 (D): C 176.978 176.978 176.704 0.274 RESID 94 (D): CA 53.607 53.607 54.426 -0.820 RESID 94 (D): CB 43.000 43.000 41.259 1.741 RESID 94 (D): H 8.129 8.129 8.767 -0.638 RESID 95 (S): N 123.897 123.897 122.362 1.535 RESID 95 (S): HA 3.895 3.895 4.426 -0.531 RESID 95 (S): C 175.243 175.243 175.561 -0.318 RESID 95 (S): CA 60.183 60.183 59.737 0.446 RESID 95 (S): CB 61.700 61.700 62.983 -1.283 RESID 95 (S): H 8.878 8.878 8.722 0.156 RESID 96 (S): N 119.248 119.248 116.659 2.589 RESID 96 (S): HA 4.209 4.209 4.323 -0.114 RESID 96 (S): C 173.900 173.900 174.970 -1.070 RESID 96 (S): CA 60.197 60.197 60.110 0.087 RESID 96 (S): CB 63.000 63.000 63.508 -0.508 RESID 96 (S): H 9.124 9.124 8.120 1.004 RESID 97 (Y): N 120.889 120.889 119.261 1.628 RESID 97 (Y): HA 4.888 4.888 4.407 0.481 RESID 97 (Y): C 175.972 175.972 178.200 -2.228 RESID 97 (Y): CA 55.750 55.750 58.969 -3.219 RESID 97 (Y): CB 39.820 39.820 38.565 1.256 RESID 97 (Y): H 7.664 7.664 7.755 -0.091 RESID 98 (V): N 116.952 116.952 121.568 -4.616 RESID 98 (V): HA 4.060 4.060 3.874 0.186 RESID 98 (V): C 175.969 175.969 176.856 -0.887 RESID 98 (V): CA 62.840 62.840 65.258 -2.418 RESID 98 (V): CB 32.600 32.600 31.626 0.974 RESID 98 (V): H 7.970 7.970 8.935 -0.965 RESID 99 (N): N 118.156 118.156 116.722 1.434 RESID 99 (N): HA 4.511 4.511 5.058 -0.547 RESID 99 (N): C 174.329 174.329 175.184 -0.855 RESID 99 (N): CA 53.031 53.031 52.410 0.621 RESID 99 (N): CB 37.238 37.238 40.163 -2.925 RESID 99 (N): H 8.296 8.296 7.820 0.476 RESID 100 (F): N 118.649 118.649 121.642 -2.993 RESID 100 (F): HA 4.415 4.415 4.006 0.409 RESID 100 (F): C 174.400 174.400 174.761 -0.361 RESID 100 (F): CA 58.190 58.190 61.525 -3.335 RESID 100 (F): CB 39.679 39.679 37.762 1.917 RESID 100 (F): H 7.855 7.855 7.899 -0.044 RESID 101 (C): HA 3.585 3.585 4.225 -0.640 RESID 101 (C): CA 62.740 62.740 57.809 4.931 RESID 101 (C): CB 26.000 26.000 26.977 -0.977 RESID 101 (C): H 9.240 9.240 8.101 1.139 RESID 102 (N): HA 4.220 4.220 4.372 -0.152 RESID 102 (N): CA 57.200 57.200 56.669 0.531 RESID 102 (N): CB 38.600 38.600 38.466 0.134 RESID 102 (N): H 8.300 8.300 8.879 -0.579 RESID 103 (G): C 175.690 175.690 176.014 -0.324 RESID 103 (G): CA 47.350 47.350 47.035 0.315 RESID 104 (G): N 106.150 106.150 109.249 -3.099 RESID 104 (G): C 174.570 174.570 176.127 -1.557 RESID 104 (G): CA 47.350 47.350 46.025 1.325 RESID 104 (G): H 7.108 7.108 7.649 -0.541 RESID 105 (K): N 120.732 120.732 122.210 -1.478 RESID 105 (K): HA 3.937 3.937 3.945 -0.008 RESID 105 (K): C 179.706 179.706 179.147 0.559 RESID 105 (K): CA 60.308 60.308 60.038 0.270 RESID 105 (K): CB 31.797 31.797 32.184 -0.387 RESID 105 (K): H 7.708 7.708 7.575 0.133 RESID 106 (Q): N 119.087 119.087 117.263 1.824 RESID 106 (Q): HA 4.142 4.142 4.226 -0.084 RESID 106 (Q): C 179.418 179.418 178.504 0.914 RESID 106 (Q): CA 58.875 58.875 58.085 0.790 RESID 106 (Q): CB 28.759 28.759 28.270 0.489 RESID 106 (Q): H 8.738 8.738 8.754 -0.016 RESID 107 (F): N 123.088 123.088 120.413 2.675 RESID 107 (F): HA 4.250 4.250 4.323 -0.073 RESID 107 (F): C 178.403 178.403 177.663 0.740 RESID 107 (F): CA 62.185 62.185 61.998 0.187 RESID 107 (F): CB 39.451 39.451 38.936 0.515 RESID 107 (F): H 7.922 7.922 7.783 0.139 RESID 108 (D): N 117.118 117.118 120.498 -3.380 RESID 108 (D): HA 4.374 4.374 4.602 -0.228 RESID 108 (D): C 176.973 176.973 178.195 -1.222 RESID 108 (D): CA 58.429 58.429 57.719 0.710 RESID 108 (D): CB 44.123 44.123 41.281 2.842 RESID 108 (D): H 8.305 8.305 8.261 0.044 RESID 109 (A): N 118.590 118.590 122.779 -4.189 RESID 109 (A): HA 4.050 4.050 4.109 -0.059 RESID 109 (A): C 180.430 180.430 179.885 0.545 RESID 109 (A): CA 55.196 55.196 54.909 0.287 RESID 109 (A): CB 18.107 18.107 18.334 -0.227 RESID 109 (A): H 8.332 8.332 7.991 0.341 RESID 110 (L): N 120.402 120.402 120.148 0.254 RESID 110 (L): HA 4.085 4.085 3.873 0.212 RESID 110 (L): C 177.801 177.801 178.989 -1.188 RESID 110 (L): CA 57.640 57.640 57.564 0.076 RESID 110 (L): CB 41.756 41.756 41.003 0.753 RESID 110 (L): H 7.868 7.868 7.630 0.238 RESID 111 (L): N 116.945 116.945 117.327 -0.382 RESID 111 (L): HA 3.718 3.718 4.093 -0.375 RESID 111 (L): C 179.838 179.838 179.834 0.004 RESID 111 (L): CA 57.965 57.965 57.426 0.539 RESID 111 (L): CB 38.860 38.860 41.523 -2.663 RESID 111 (L): H 7.704 7.704 7.375 0.329 RESID 112 (Q): N 118.484 118.484 116.224 2.260 RESID 112 (Q): HA 4.141 4.141 4.128 0.013 RESID 112 (Q): C 181.218 181.218 177.990 3.228 RESID 112 (Q): CA 58.966 58.966 57.688 1.278 RESID 112 (Q): CB 29.260 29.260 28.285 0.975 RESID 112 (Q): H 8.441 8.441 7.679 0.762 RESID 113 (E): N 122.905 122.905 117.861 5.044 RESID 113 (E): HA 4.181 4.181 4.156 0.025 RESID 113 (E): C 178.001 178.001 177.192 0.809 RESID 113 (E): CA 58.985 58.985 58.014 0.971 RESID 113 (E): CB 29.270 29.270 29.582 -0.312 RESID 113 (E): H 8.305 8.305 7.920 0.385 RESID 114 (Q): N 117.332 117.332 119.272 -1.940 RESID 114 (Q): HA 4.595 4.595 4.348 0.247 RESID 114 (Q): C 174.538 174.538 177.021 -2.483 RESID 114 (Q): CA 56.417 56.417 57.197 -0.780 RESID 114 (Q): CB 25.830 25.830 30.559 -4.729 RESID 114 (Q): H 7.520 7.520 7.470 0.050 RESID 115 (S): N 109.100 109.100 110.385 -1.285 RESID 115 (S): HA 4.200 4.200 4.440 -0.240 RESID 115 (S): C 172.302 172.302 173.220 -0.918 RESID 115 (S): CA 60.400 60.400 58.053 2.347 RESID 115 (S): CB 61.325 61.325 64.061 -2.736 RESID 115 (S): H 7.950 7.950 7.963 -0.013 RESID 116 (A): N 121.059 121.059 125.158 -4.099 RESID 116 (A): HA 4.794 4.794 4.383 0.411 RESID 116 (A): C 176.774 176.774 176.331 0.443 RESID 116 (A): CA 51.690 51.690 52.166 -0.476 RESID 116 (A): CB 21.365 21.365 20.603 0.762 RESID 116 (A): H 7.813 7.813 7.793 0.020 RESID 117 (Q): N 118.000 118.000 119.373 -1.373 RESID 117 (Q): HA 4.618 4.618 4.524 0.094 RESID 117 (Q): C 173.769 173.769 175.927 -2.158 RESID 117 (Q): CA 54.556 54.556 55.479 -0.923 RESID 117 (Q): CB 30.735 30.735 30.609 0.126 RESID 117 (Q): H 8.591 8.591 8.702 -0.111 RESID 118 (R): N 127.947 127.947 120.230 7.717 RESID 118 (R): HA 3.308 3.308 5.127 -1.819 RESID 118 (R): C 176.758 176.758 175.793 0.965 RESID 118 (R): CA 56.186 56.186 54.722 1.464 RESID 118 (R): CB 30.310 30.310 32.936 -2.626 RESID 118 (R): H 8.659 8.659 8.535 0.124 RESID 119 (V): N 131.939 131.939 121.684 10.255 RESID 119 (V): HA 4.113 4.113 4.310 -0.197 RESID 119 (V): C 176.775 176.775 175.994 0.781 RESID 119 (V): CA 62.174 62.174 60.853 1.321 RESID 119 (V): CB 32.394 32.394 34.048 -1.654 RESID 119 (V): H 9.520 9.520 8.603 0.917 RESID 120 (G): N 116.074 116.074 115.805 0.269 RESID 120 (G): C 172.757 172.757 173.372 -0.615 RESID 120 (G): CA 43.898 43.898 45.503 -1.605 RESID 120 (G): H 8.755 8.755 8.697 0.058 RESID 121 (E): N 118.754 118.754 119.363 -0.609 RESID 121 (E): HA 4.666 4.666 4.754 -0.088 RESID 121 (E): C 177.419 177.419 176.441 0.978 RESID 121 (E): CA 54.491 54.491 54.521 -0.030 RESID 121 (E): CB 31.498 31.498 31.867 -0.369 RESID 121 (E): H 8.594 8.594 8.633 -0.039 RESID 122 (M): N 122.642 122.642 121.647 0.995 RESID 122 (M): HA 4.415 4.415 4.812 -0.397 RESID 122 (M): C 175.351 175.351 175.224 0.127 RESID 122 (M): CA 57.024 57.024 54.833 2.191 RESID 122 (M): CB 34.210 34.210 33.271 0.939 RESID 122 (M): H 8.892 8.892 8.659 0.233 RESID 123 (L): N 129.535 129.535 122.989 6.546 RESID 123 (L): HA 4.350 4.350 4.440 -0.090 RESID 123 (L): C 173.124 173.124 174.130 -1.006 RESID 123 (L): CA 53.739 53.739 53.263 0.476 RESID 123 (L): CB 41.078 41.078 42.857 -1.779 RESID 123 (L): H 7.868 7.868 7.800 0.068 RESID 124 (L): N 127.120 127.120 126.178 0.942 RESID 124 (L): HA 5.055 5.055 4.740 0.315 RESID 124 (L): C 176.379 176.379 176.071 0.308 RESID 124 (L): CA 53.550 53.550 53.157 0.393 RESID 124 (L): CB 41.378 41.378 42.814 -1.436 RESID 124 (L): H 8.346 8.346 8.218 0.128 RESID 125 (I): N 124.337 124.337 124.712 -0.375 RESID 125 (I): HA 4.180 4.180 4.248 -0.068 RESID 125 (I): C 174.303 174.303 174.633 -0.330 RESID 125 (I): CA 61.100 61.100 60.380 0.720 RESID 125 (I): CB 39.943 39.943 40.920 -0.977 RESID 125 (I): H 8.974 8.974 8.711 0.263 RESID 126 (D): N 127.113 127.113 127.670 -0.557 RESID 126 (D): HA 5.115 5.115 5.543 -0.428 RESID 126 (D): C 176.766 176.766 176.628 0.138 RESID 126 (D): CA 51.847 51.847 51.639 0.208 RESID 126 (D): CB 41.100 41.100 39.759 1.341 RESID 126 (D): H 9.397 9.397 8.857 0.540 RESID 127 (A): N 131.178 131.178 128.593 2.585 RESID 127 (A): HA 4.316 4.316 4.478 -0.162 RESID 127 (A): C 178.530 178.530 178.564 -0.034 RESID 127 (A): CA 53.847 53.847 54.083 -0.236 RESID 127 (A): CB 18.792 18.792 19.060 -0.268 RESID 127 (A): H 9.696 9.696 8.667 1.029 RESID 128 (S): N 112.064 112.064 113.294 -1.230 RESID 128 (S): HA 4.224 4.224 4.169 0.055 RESID 128 (S): C 175.000 175.000 175.770 -0.770 RESID 128 (S): CA 61.246 61.246 60.549 0.697 RESID 128 (S): CB 63.310 63.310 63.396 -0.086 RESID 128 (S): H 8.373 8.373 8.224 0.149 RESID 129 (E): N 119.468 119.468 118.930 0.538 RESID 129 (E): HA 4.400 4.400 4.491 -0.091 RESID 129 (E): C 175.947 175.947 175.982 -0.035 RESID 129 (E): CA 56.415 56.415 56.593 -0.178 RESID 129 (E): CB 31.730 31.730 31.727 0.002 RESID 129 (E): H 7.267 7.267 7.774 -0.507 RESID 130 (N): N 115.968 115.968 118.662 -2.694 RESID 130 (N): HA 5.166 5.166 5.132 0.034 RESID 130 (N): C 172.000 172.000 173.899 -1.899 RESID 130 (N): CA 50.223 50.223 50.619 -0.396 RESID 130 (N): CB 39.666 39.666 39.902 -0.236 RESID 130 (N): H 8.072 8.072 8.264 -0.192 RESID 131 (P): HA 4.550 4.550 4.496 0.054 RESID 131 (P): C 176.400 176.400 176.092 0.308 RESID 131 (P): CA 63.500 63.500 63.835 -0.335 RESID 131 (P): CB 32.300 32.300 31.572 0.728 RESID 132 (E): N 119.000 119.000 118.525 0.475 RESID 132 (E): HA 5.020 5.020 4.897 0.123 RESID 132 (E): C 174.200 174.200 175.194 -0.994 RESID 132 (E): CA 53.000 53.000 53.018 -0.018 RESID 132 (E): CB 29.700 29.700 29.155 0.545 RESID 132 (E): H 7.690 7.690 8.111 -0.421 RESID 133 (P): HA 4.000 4.000 4.204 -0.203 RESID 133 (P): C 177.391 177.391 178.114 -0.723 RESID 133 (P): CA 65.469 65.469 65.242 0.228 RESID 133 (P): CB 32.145 32.145 31.926 0.219 RESID 134 (E): N 122.846 122.846 118.073 4.773 RESID 134 (E): HA 5.220 5.220 4.278 0.942 RESID 134 (E): C 178.385 178.385 178.749 -0.364 RESID 134 (E): CA 57.592 57.592 59.276 -1.684 RESID 134 (E): CB 26.590 26.590 28.285 -1.695 RESID 134 (E): H 10.707 10.707 8.857 1.850 RESID 135 (T): N 113.016 113.016 111.440 1.576 RESID 135 (T): HA 4.182 4.182 4.253 -0.071 RESID 135 (T): C 176.460 176.460 175.523 0.937 RESID 135 (T): CA 64.752 64.752 64.974 -0.222 RESID 135 (T): CB 69.248 69.248 68.870 0.378 RESID 135 (T): H 8.168 8.168 8.133 0.035 RESID 136 (E): N 118.978 118.978 121.451 -2.473 RESID 136 (E): HA 4.564 4.564 4.536 0.028 RESID 136 (E): C 178.370 178.370 178.582 -0.212 RESID 136 (E): CA 56.913 56.913 57.810 -0.897 RESID 136 (E): CB 32.100 32.100 30.781 1.319 RESID 136 (E): H 7.680 7.680 7.622 0.058 RESID 137 (S): N 116.501 116.501 115.956 0.545 RESID 137 (S): HA 4.033 4.033 4.258 -0.225 RESID 137 (S): C 175.670 175.670 176.693 -1.023 RESID 137 (S): CA 62.330 62.330 61.921 0.409 RESID 137 (S): CB 61.380 61.380 63.103 -1.723 RESID 137 (S): H 8.824 8.824 8.525 0.299 RESID 138 (N): N 123.517 123.517 121.380 2.137 RESID 138 (N): HA 4.591 4.591 4.743 -0.152 RESID 138 (N): C 175.700 175.700 175.445 0.255 RESID 138 (N): CA 57.486 57.486 56.830 0.656 RESID 138 (N): CB 34.253 34.253 35.922 -1.669 RESID 138 (N): H 8.564 8.564 8.241 0.323 RESID 139 (P): HA 4.455 4.455 4.355 0.100 RESID 139 (P): C 180.033 180.033 178.555 1.478 RESID 139 (P): CA 65.610 65.610 65.320 0.290 RESID 139 (P): CB 30.536 30.536 31.456 -0.920 RESID 140 (W): N 119.700 119.700 121.787 -2.087 RESID 140 (W): HA 4.333 4.333 4.414 -0.081 RESID 140 (W): C 179.195 179.195 177.744 1.451 RESID 140 (W): CA 62.180 62.180 62.212 -0.033 RESID 140 (W): CB 30.751 30.751 29.563 1.188 RESID 140 (W): H 7.057 7.057 7.583 -0.526 RESID 141 (V): N 122.879 122.879 119.472 3.407 RESID 141 (V): HA 3.736 3.736 3.611 0.125 RESID 141 (V): C 177.416 177.416 178.554 -1.138 RESID 141 (V): CA 66.716 66.716 67.111 -0.395 RESID 141 (V): CB 31.432 31.432 31.593 -0.161 RESID 141 (V): H 9.629 9.629 8.912 0.717 RESID 142 (E): N 119.965 119.965 119.597 0.368 RESID 142 (E): HA 3.732 3.732 4.093 -0.361 RESID 142 (E): C 178.800 178.800 178.388 0.412 RESID 142 (E): CA 59.332 59.332 59.131 0.201 RESID 142 (E): CB 29.560 29.560 29.459 0.101 RESID 142 (E): H 8.551 8.551 8.219 0.332 RESID 143 (H): N 115.364 115.364 119.456 -4.092 RESID 143 (H): HA 4.290 4.290 4.353 -0.063 RESID 143 (H): C 177.840 177.840 176.632 1.208 RESID 143 (H): CA 59.363 59.363 59.132 0.231 RESID 143 (H): CB 29.362 29.362 30.218 -0.856 RESID 143 (H): H 7.380 7.380 7.735 -0.355 RESID 144 (W): N 126.680 126.680 121.718 4.962 RESID 144 (W): HA 3.334 3.334 3.790 -0.456 RESID 144 (W): C 178.200 178.200 178.453 -0.253 RESID 144 (W): CA 62.960 62.960 60.788 2.172 RESID 144 (W): CB 28.525 28.525 28.434 0.091 RESID 144 (W): H 9.215 9.215 8.539 0.676 RESID 145 (G): N 100.130 100.130 105.450 -5.320 RESID 145 (G): C 177.391 177.391 175.385 2.006 RESID 145 (G): CA 46.760 46.760 47.020 -0.260 RESID 145 (G): H 8.834 8.834 8.599 0.235 RESID 146 (T): N 110.831 110.831 113.245 -2.414 RESID 146 (T): HA 4.319 4.319 4.022 0.297 RESID 146 (T): C 175.574 175.574 175.603 -0.029 RESID 146 (T): CA 63.260 63.260 63.947 -0.687 RESID 146 (T): CB 69.660 69.660 68.518 1.142 RESID 146 (T): H 7.594 7.594 7.482 0.112 RESID 147 (L): N 120.678 120.678 120.173 0.505 RESID 147 (L): HA 4.058 4.058 4.067 -0.009 RESID 147 (L): C 177.176 177.176 176.313 0.863 RESID 147 (L): CA 54.314 54.314 55.488 -1.174 RESID 147 (L): CB 41.228 41.228 41.489 -0.261 RESID 147 (L): H 7.458 7.458 7.402 0.056 RESID 148 (L): N 117.062 117.062 118.271 -1.209 RESID 148 (L): HA 3.718 3.718 3.950 -0.232 RESID 148 (L): C 175.570 175.570 176.542 -0.972 RESID 148 (L): CA 53.951 53.951 53.913 0.038 RESID 148 (L): CB 39.600 39.600 41.214 -1.614 RESID 148 (L): H 6.482 6.482 6.926 -0.444 N HA C CA CB H RESID 3 (E): 3.731 -0.088 -0.891 0.420 -0.631 0.310 RESID 4 (I): -4.288 0.422 0.594 -0.310 3.317 -0.317 RESID 5 (G): 4.670 ----- -1.696 0.286 ----- 0.535 RESID 6 (I): 0.625 0.173 -0.572 -0.678 -1.636 -0.189 RESID 7 (F): -0.303 -0.770 -0.394 1.942 1.028 -0.662 RESID 8 (V): 2.406 -0.170 -0.037 1.837 -0.361 0.252 RESID 9 (G): 0.065 ----- -0.824 -0.246 ----- 0.991 RESID 12 (Y): ----- 0.104 3.034 -0.444 -2.778 ----- RESID 13 (G): -2.029 ----- 2.560 1.537 ----- 1.484 RESID 17 (L): ----- 0.286 0.843 0.587 -0.034 ----- RESID 18 (V): -0.632 -0.224 0.429 0.647 0.179 0.080 RESID 19 (A): 0.079 -0.154 -1.103 -0.039 2.055 -0.034 RESID 20 (E): 0.462 0.018 1.543 0.583 0.004 0.811 RESID 21 (E): 1.819 -0.023 0.580 0.103 0.224 0.613 RESID 22 (A): -1.597 -0.003 -0.604 -0.969 -0.447 -0.365 RESID 23 (E): -0.349 -0.620 -0.238 0.509 -0.604 -0.011 RESID 24 (A): 0.005 -0.086 1.202 0.442 -0.614 -0.196 RESID 25 (I): 1.212 0.008 0.555 -1.142 0.785 -0.775 RESID 26 (L): -1.125 0.022 0.104 -0.440 -0.221 0.052 RESID 27 (T): 1.927 0.279 2.625 -0.511 -0.279 0.288 RESID 28 (A): 3.634 0.052 -0.048 0.590 -0.660 -0.105 RESID 29 (Q): -0.991 -0.021 -0.319 -0.350 -0.310 -0.817 RESID 30 (G): 0.689 ----- 1.231 -0.054 ----- 0.265 RESID 31 (H): 2.040 0.036 1.015 1.152 -0.851 -0.551 RESID 32 (K): -1.272 0.322 -0.397 -0.082 1.371 -0.080 RESID 33 (A): 1.333 0.193 -1.055 -0.872 0.682 0.858 RESID 34 (T): -0.135 -0.201 -1.484 0.842 -0.143 -0.930 RESID 35 (V): 3.936 -0.307 -0.423 0.338 0.193 0.101 RESID 36 (F): 1.706 -0.156 0.107 0.924 -0.651 -0.056 RESID 37 (E): -0.288 0.015 -0.140 -0.041 0.425 -0.221 RESID 38 (D): -2.120 0.407 -0.632 0.270 -0.067 1.151 RESID 39 (P): ----- 0.146 0.070 -0.337 1.423 ----- RESID 40 (E): -1.492 0.121 0.127 -0.884 1.741 0.729 RESID 41 (L): -0.782 -0.315 0.518 0.828 -0.172 0.348 RESID 42 (S): -4.065 -0.276 1.166 0.732 -0.671 -0.179 RESID 43 (D): -1.066 -0.211 -0.209 1.128 1.726 -0.251 RESID 44 (W): -2.639 -0.307 -0.554 0.856 0.237 0.160 RESID 45 (L): -6.542 0.109 0.486 -0.591 -0.075 -0.843 RESID 46 (P): ----- 0.276 -0.208 0.150 0.379 ----- RESID 47 (Y): 0.077 -0.482 -2.044 2.056 0.568 0.245 RESID 48 (Q): -3.605 -0.088 -1.617 0.257 2.259 -0.190 RESID 49 (D): 2.672 0.029 0.525 -2.226 -0.829 -0.536 RESID 50 (K): 3.986 0.023 -2.180 0.096 -1.453 0.266 RESID 51 (Y): 2.689 0.322 -0.604 0.876 1.727 -0.199 RESID 52 (V): -1.015 0.577 -0.080 -1.600 0.955 0.434 RESID 53 (L): 0.884 -0.300 0.632 -1.010 -1.214 0.027 RESID 54 (V): 0.780 -0.239 -0.425 0.898 -0.500 -0.442 RESID 55 (V): -0.725 0.342 0.603 -0.953 -0.624 -0.334 RESID 56 (T): -3.721 0.915 -0.457 -1.417 0.295 -0.283 RESID 57 (S): ----- 0.263 ----- 0.108 1.418 -0.866 RESID 58 (T): ----- ----- ----- ----- ----- 0.365 RESID 59 (T): ----- 1.128 ----- -4.882 4.479 1.020 RESID 60 (G): ----- ----- ----- 0.884 ----- ----- RESID 61 (Q): ----- 0.414 -0.489 -2.674 0.310 ----- RESID 62 (G): 3.925 ----- 0.886 0.619 ----- 0.010 RESID 63 (D): 0.016 0.192 ----- 0.278 0.366 -0.528 RESID 64 (L): ----- 0.068 ----- 0.359 -0.224 0.366 RESID 65 (P): ----- -0.393 ----- 0.716 -0.588 ----- RESID 66 (D): 1.683 -0.141 ----- 1.109 0.104 0.052 RESID 67 (S): ----- -0.097 0.475 -0.381 -0.583 ----- RESID 68 (I): -0.148 0.621 -1.977 -0.460 3.517 0.369 RESID 69 (V): 2.291 -0.044 -0.405 -0.643 1.341 -1.242 RESID 70 (P): ----- -0.054 1.693 0.570 -0.628 ----- RESID 71 (L): -0.824 -0.194 -1.780 0.365 -0.327 0.561 RESID 72 (F): -0.162 -0.152 -1.212 0.084 0.912 -0.730 RESID 73 (Q): -0.669 -0.189 -0.722 -0.676 -0.340 0.100 RESID 74 (G): -1.507 ----- -0.235 0.451 ----- 0.254 RESID 75 (I): 0.832 -0.314 1.550 0.452 0.510 0.140 RESID 76 (K): 0.978 -0.492 -0.337 0.510 0.429 0.099 RESID 77 (D): -2.856 -0.269 1.069 0.459 -1.288 0.191 RESID 78 (S): -2.873 0.351 -0.392 0.287 0.578 0.393 RESID 79 (L): 0.159 0.378 -2.862 -2.426 -2.917 -0.472 RESID 80 (G): 1.817 ----- 0.063 -0.376 ----- -0.832 RESID 81 (F): 0.941 0.240 1.795 -0.077 -0.843 0.565 RESID 82 (Q): 2.474 0.238 -0.601 2.210 1.805 2.091 RESID 83 (P): ----- 0.076 1.513 -0.522 -0.716 ----- RESID 84 (N): 2.601 -0.138 -0.438 -0.048 -1.427 0.310 RESID 85 (L): 1.230 -0.458 0.373 1.174 -1.126 -0.443 RESID 86 (R): 4.840 0.696 0.862 0.121 -1.393 -0.496 RESID 87 (Y): -1.845 1.161 -0.228 -1.187 3.303 0.647 RESID 88 (G): 2.384 ----- 1.256 1.055 ----- 0.303 RESID 89 (V): 1.518 0.175 -0.648 1.571 1.695 -0.591 RESID 90 (I): 0.408 0.056 -0.600 0.452 1.236 -0.121 RESID 91 (A): -0.683 0.023 -1.763 -0.887 1.191 0.413 RESID 92 (L): ----- -0.180 1.209 0.830 -2.961 ----- RESID 93 (G): 3.677 ----- -0.216 0.487 ----- -0.145 RESID 94 (D): -1.112 0.525 0.274 -0.820 1.741 -0.638 RESID 95 (S): 1.535 -0.531 -0.318 0.446 -1.283 0.156 RESID 96 (S): 2.589 -0.114 -1.070 0.087 -0.508 1.004 RESID 97 (Y): 1.628 0.481 -2.228 -3.219 1.256 -0.091 RESID 98 (V): -4.616 0.186 -0.887 -2.418 0.974 -0.965 RESID 99 (N): 1.434 -0.547 -0.855 0.621 -2.925 0.476 RESID 100 (F): -2.993 0.409 -0.361 -3.335 1.917 -0.044 RESID 101 (C): ----- -0.640 ----- 4.931 -0.977 1.139 RESID 102 (N): ----- -0.152 ----- 0.531 0.134 -0.579 RESID 103 (G): ----- ----- -0.324 0.315 ----- ----- RESID 104 (G): -3.099 ----- -1.557 1.325 ----- -0.541 RESID 105 (K): -1.478 -0.008 0.559 0.270 -0.387 0.133 RESID 106 (Q): 1.824 -0.084 0.914 0.790 0.489 -0.016 RESID 107 (F): 2.675 -0.073 0.740 0.187 0.515 0.139 RESID 108 (D): -3.380 -0.228 -1.222 0.710 2.842 0.044 RESID 109 (A): -4.189 -0.059 0.545 0.287 -0.227 0.341 RESID 110 (L): 0.254 0.212 -1.188 0.076 0.753 0.238 RESID 111 (L): -0.382 -0.375 0.004 0.539 -2.663 0.329 RESID 112 (Q): 2.260 0.013 3.228 1.278 0.975 0.762 RESID 113 (E): 5.044 0.025 0.809 0.971 -0.312 0.385 RESID 114 (Q): -1.940 0.247 -2.483 -0.780 -4.729 0.050 RESID 115 (S): -1.285 -0.240 -0.918 2.347 -2.736 -0.013 RESID 116 (A): -4.099 0.411 0.443 -0.476 0.762 0.020 RESID 117 (Q): -1.373 0.094 -2.158 -0.923 0.126 -0.111 RESID 118 (R): 7.717 -1.819 0.965 1.464 -2.626 0.124 RESID 119 (V): 10.255 -0.197 0.781 1.321 -1.654 0.917 RESID 120 (G): 0.269 ----- -0.615 -1.605 ----- 0.058 RESID 121 (E): -0.609 -0.088 0.978 -0.030 -0.369 -0.039 RESID 122 (M): 0.995 -0.397 0.127 2.191 0.939 0.233 RESID 123 (L): 6.546 -0.090 -1.006 0.476 -1.779 0.068 RESID 124 (L): 0.942 0.315 0.308 0.393 -1.436 0.128 RESID 125 (I): -0.375 -0.068 -0.330 0.720 -0.977 0.263 RESID 126 (D): -0.557 -0.428 0.138 0.208 1.341 0.540 RESID 127 (A): 2.585 -0.162 -0.034 -0.236 -0.268 1.029 RESID 128 (S): -1.230 0.055 -0.770 0.697 -0.086 0.149 RESID 129 (E): 0.538 -0.091 -0.035 -0.178 0.002 -0.507 RESID 130 (N): -2.694 0.034 -1.899 -0.396 -0.236 -0.192 RESID 131 (P): ----- 0.054 0.308 -0.335 0.728 ----- RESID 132 (E): 0.475 0.123 -0.994 -0.018 0.545 -0.421 RESID 133 (P): ----- -0.203 -0.723 0.228 0.219 ----- RESID 134 (E): 4.773 0.942 -0.364 -1.684 -1.695 1.850 RESID 135 (T): 1.576 -0.071 0.937 -0.222 0.378 0.035 RESID 136 (E): -2.473 0.028 -0.212 -0.897 1.319 0.058 RESID 137 (S): 0.545 -0.225 -1.023 0.409 -1.723 0.299 RESID 138 (N): 2.137 -0.152 0.255 0.656 -1.669 0.323 RESID 139 (P): ----- 0.100 1.478 0.290 -0.920 ----- RESID 140 (W): -2.087 -0.081 1.451 -0.033 1.188 -0.526 RESID 141 (V): 3.407 0.125 -1.138 -0.395 -0.161 0.717 RESID 142 (E): 0.368 -0.361 0.412 0.201 0.101 0.332 RESID 143 (H): -4.092 -0.063 1.208 0.231 -0.856 -0.355 RESID 144 (W): 4.962 -0.456 -0.253 2.172 0.091 0.676 RESID 145 (G): -5.320 ----- 2.006 -0.260 ----- 0.235 RESID 146 (T): -2.414 0.297 -0.029 -0.687 1.142 0.112 RESID 147 (L): 0.505 -0.009 0.863 -1.174 -0.261 0.056 RESID 148 (L): -1.209 -0.232 -0.972 0.038 -1.614 -0.444 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 120 Average Difference: -0.297 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 154 Average Difference: -0.020 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 132 Average Difference: 0.072 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 141 Average Difference: -0.084 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 127 Average Difference: 0.004 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 126 Average Difference: -0.089 +/- 0.551 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.556 -0.327 RESID 2 (A): C 173.315 173.315 175.954 -2.639 RESID 2 (A): CA 51.580 51.580 52.359 -0.779 RESID 2 (A): CB 20.223 20.223 20.007 0.216 RESID 3 (E): N 121.874 121.874 121.501 0.373 RESID 3 (E): HA 5.274 5.274 5.458 -0.184 RESID 3 (E): C 174.545 174.545 175.288 -0.743 RESID 3 (E): CA 55.850 55.850 55.142 0.708 RESID 3 (E): CB 31.720 31.720 32.975 -1.255 RESID 3 (E): H 8.696 8.696 8.428 0.268 RESID 4 (I): N 120.672 120.672 125.108 -4.436 RESID 4 (I): HA 5.109 5.109 4.639 0.470 RESID 4 (I): C 175.463 175.463 174.915 0.548 RESID 4 (I): CA 59.833 59.833 60.051 -0.218 RESID 4 (I): CB 43.670 43.670 40.106 3.564 RESID 4 (I): H 8.860 8.860 9.185 -0.325 RESID 5 (G): N 119.310 119.310 114.719 4.591 RESID 5 (G): C 171.260 171.260 172.922 -1.662 RESID 5 (G): CA 43.820 43.820 43.538 0.282 RESID 5 (G): H 8.469 8.469 8.042 0.427 RESID 6 (I): N 126.915 126.915 125.861 1.054 RESID 6 (I): HA 5.190 5.190 5.103 0.087 RESID 6 (I): C 173.901 173.901 174.524 -0.623 RESID 6 (I): CA 60.000 60.000 60.639 -0.639 RESID 6 (I): CB 38.000 38.000 39.880 -1.880 RESID 6 (I): H 9.056 9.056 9.286 -0.230 RESID 7 (F): N 127.354 127.354 127.943 -0.589 RESID 7 (F): HA 4.512 4.512 5.244 -0.732 RESID 7 (F): C 174.230 174.230 174.492 -0.262 RESID 7 (F): CA 58.410 58.410 56.437 1.973 RESID 7 (F): CB 41.728 41.728 40.821 0.907 RESID 7 (F): H 8.960 8.960 9.653 -0.693 RESID 8 (V): N 127.270 127.270 124.840 2.430 RESID 8 (V): HA 5.060 5.060 5.069 -0.009 RESID 8 (V): C 175.450 175.450 175.769 -0.319 RESID 8 (V): CA 61.200 61.200 60.214 0.986 RESID 8 (V): CB 34.437 34.437 33.627 0.810 RESID 8 (V): H 8.581 8.581 8.042 0.539 RESID 9 (G): N 115.000 115.000 118.675 -3.675 RESID 9 (G): C 173.150 173.150 172.908 0.242 RESID 9 (G): CA 45.000 45.000 44.705 0.295 RESID 9 (G): H 9.393 9.393 9.039 0.354 RESID 12 (Y): HA 4.695 4.695 4.527 0.168 RESID 12 (Y): C 176.560 176.560 174.854 1.706 RESID 12 (Y): CA 57.750 57.750 57.958 -0.208 RESID 12 (Y): CB 38.000 38.000 40.382 -2.382 RESID 13 (G): N 109.870 109.870 112.818 -2.948 RESID 13 (G): C 175.930 175.930 174.219 1.711 RESID 13 (G): CA 46.000 46.000 44.246 1.754 RESID 13 (G): H 8.500 8.500 7.464 1.036 RESID 17 (L): HA 4.230 4.230 3.948 0.282 RESID 17 (L): C 179.210 179.210 178.549 0.661 RESID 17 (L): CA 58.400 58.400 57.835 0.565 RESID 17 (L): CB 41.300 41.300 41.488 -0.188 RESID 18 (V): N 117.231 117.231 117.930 -0.699 RESID 18 (V): HA 3.323 3.323 3.547 -0.224 RESID 18 (V): C 178.460 178.460 177.968 0.492 RESID 18 (V): CA 66.866 66.866 66.307 0.559 RESID 18 (V): CB 31.460 31.460 31.342 0.118 RESID 18 (V): H 7.645 7.645 7.657 -0.012 RESID 19 (A): N 121.820 121.820 122.427 -0.607 RESID 19 (A): HA 3.816 3.816 3.909 -0.093 RESID 19 (A): C 178.180 178.180 179.199 -1.019 RESID 19 (A): CA 55.576 55.576 55.637 -0.061 RESID 19 (A): CB 20.000 20.000 18.101 1.899 RESID 19 (A): H 8.010 8.010 8.079 -0.069 RESID 20 (E): N 118.960 118.960 118.511 0.449 RESID 20 (E): HA 4.016 4.016 4.002 0.014 RESID 20 (E): C 180.950 180.950 179.392 1.558 RESID 20 (E): CA 59.666 59.666 59.079 0.587 RESID 20 (E): CB 29.300 29.300 29.301 -0.001 RESID 20 (E): H 8.700 8.700 7.886 0.814 RESID 21 (E): N 121.371 121.371 119.554 1.817 RESID 21 (E): HA 4.044 4.044 4.068 -0.024 RESID 21 (E): C 179.419 179.419 178.864 0.555 RESID 21 (E): CA 59.310 59.310 59.173 0.137 RESID 21 (E): CB 29.561 29.561 29.339 0.222 RESID 21 (E): H 8.632 8.632 7.988 0.644 RESID 22 (A): N 121.329 121.329 122.819 -1.490 RESID 22 (A): HA 4.058 4.058 4.070 -0.012 RESID 22 (A): C 178.823 178.823 179.406 -0.583 RESID 22 (A): CA 54.677 54.677 55.627 -0.950 RESID 22 (A): CB 17.643 17.643 18.105 -0.462 RESID 22 (A): H 8.182 8.182 8.543 -0.361 RESID 23 (E): N 119.035 119.035 119.526 -0.491 RESID 23 (E): HA 3.404 3.404 4.011 -0.607 RESID 23 (E): C 178.375 178.375 178.322 0.053 RESID 23 (E): CA 60.308 60.308 59.865 0.443 RESID 23 (E): CB 28.930 28.930 29.560 -0.630 RESID 23 (E): H 8.387 8.387 8.423 -0.036 RESID 24 (A): N 122.207 122.207 121.858 0.349 RESID 24 (A): HA 4.030 4.030 4.102 -0.072 RESID 24 (A): C 181.132 181.132 180.024 1.108 RESID 24 (A): CA 55.487 55.487 55.064 0.423 RESID 24 (A): CB 18.000 18.000 18.562 -0.562 RESID 24 (A): H 7.535 7.535 7.666 -0.131 RESID 25 (I): N 121.059 121.059 120.149 0.910 RESID 25 (I): HA 3.664 3.664 3.711 -0.047 RESID 25 (I): C 178.419 178.419 177.923 0.496 RESID 25 (I): CA 65.108 65.108 65.957 -0.849 RESID 25 (I): CB 38.963 38.963 38.132 0.831 RESID 25 (I): H 7.800 7.800 8.484 -0.684 RESID 26 (L): N 119.307 119.307 120.801 -1.494 RESID 26 (L): HA 4.176 4.176 4.114 0.062 RESID 26 (L): C 179.863 179.863 179.679 0.184 RESID 26 (L): CA 57.946 57.946 58.525 -0.579 RESID 26 (L): CB 41.140 41.140 41.316 -0.176 RESID 26 (L): H 8.509 8.509 8.559 -0.050 RESID 27 (T): N 117.830 117.830 115.550 2.280 RESID 27 (T): HA 4.524 4.524 4.262 0.262 RESID 27 (T): C 179.027 179.027 176.307 2.720 RESID 27 (T): CA 66.000 66.000 66.434 -0.434 RESID 27 (T): CB 68.600 68.600 68.888 -0.288 RESID 27 (T): H 8.796 8.796 8.496 0.300 RESID 28 (A): N 126.313 126.313 122.099 4.214 RESID 28 (A): HA 4.205 4.205 4.145 0.060 RESID 28 (A): C 179.360 179.360 179.509 -0.149 RESID 28 (A): CA 55.000 55.000 54.163 0.837 RESID 28 (A): CB 17.650 17.650 18.282 -0.632 RESID 28 (A): H 7.832 7.832 7.785 0.047 RESID 29 (Q): N 115.527 115.527 116.506 -0.979 RESID 29 (Q): HA 4.127 4.127 4.139 -0.012 RESID 29 (Q): C 176.547 176.547 176.914 -0.367 RESID 29 (Q): CA 56.563 56.563 56.777 -0.214 RESID 29 (Q): CB 29.410 29.410 29.591 -0.181 RESID 29 (Q): H 7.353 7.353 8.281 -0.928 RESID 30 (G): N 105.961 105.961 105.880 0.081 RESID 30 (G): C 174.785 174.785 173.776 1.009 RESID 30 (G): CA 44.500 44.500 44.519 -0.019 RESID 30 (G): H 7.923 7.923 7.567 0.356 RESID 31 (H): N 119.471 119.471 118.116 1.355 RESID 31 (H): HA 4.835 4.835 4.857 -0.022 RESID 31 (H): C 174.665 174.665 173.917 0.748 RESID 31 (H): CA 55.842 55.842 54.546 1.296 RESID 31 (H): CB 32.000 32.000 31.471 0.529 RESID 31 (H): H 7.558 7.558 7.867 -0.309 RESID 32 (K): N 121.854 121.854 121.606 0.248 RESID 32 (K): HA 4.723 4.723 4.620 0.103 RESID 32 (K): C 174.466 174.466 174.515 -0.049 RESID 32 (K): CA 54.865 54.865 54.943 -0.078 RESID 32 (K): CB 32.960 32.960 32.555 0.405 RESID 32 (K): H 8.665 8.665 8.712 -0.047 RESID 33 (A): N 130.188 130.188 130.523 -0.335 RESID 33 (A): HA 5.818 5.818 5.744 0.074 RESID 33 (A): C 175.567 175.567 176.109 -0.542 RESID 33 (A): CA 49.976 49.976 50.079 -0.103 RESID 33 (A): CB 22.297 22.297 22.229 0.068 RESID 33 (A): H 8.837 8.837 8.182 0.655 RESID 34 (T): N 117.164 117.164 116.546 0.618 RESID 34 (T): HA 4.359 4.359 4.610 -0.251 RESID 34 (T): C 171.315 171.315 172.687 -1.372 RESID 34 (T): CA 61.840 61.840 61.497 0.343 RESID 34 (T): CB 71.800 71.800 72.572 -0.772 RESID 34 (T): H 7.826 7.826 8.894 -1.068 RESID 35 (V): N 126.650 126.650 123.100 3.550 RESID 35 (V): HA 4.183 4.183 4.428 -0.245 RESID 35 (V): C 174.675 174.675 175.125 -0.450 RESID 35 (V): CA 61.928 61.928 61.775 0.153 RESID 35 (V): CB 32.650 32.650 32.899 -0.249 RESID 35 (V): H 8.496 8.496 8.422 0.074 RESID 36 (F): N 127.630 127.630 126.757 0.873 RESID 36 (F): HA 4.551 4.551 4.709 -0.158 RESID 36 (F): C 174.347 174.347 174.363 -0.016 RESID 36 (F): CA 57.482 57.482 56.481 1.001 RESID 36 (F): CB 40.165 40.165 40.480 -0.315 RESID 36 (F): H 9.164 9.164 9.130 0.034 RESID 37 (E): N 123.516 123.516 124.195 -0.679 RESID 37 (E): HA 4.470 4.470 4.470 0.000 RESID 37 (E): C 175.954 175.954 176.070 -0.116 RESID 37 (E): CA 55.719 55.719 56.065 -0.345 RESID 37 (E): CB 31.460 31.460 30.783 0.677 RESID 37 (E): H 8.455 8.455 8.732 -0.277 RESID 38 (D): N 120.395 120.395 121.443 -1.048 RESID 38 (D): HA 4.833 4.833 4.448 0.385 RESID 38 (D): C 173.920 173.920 174.768 -0.848 RESID 38 (D): CA 54.477 54.477 54.738 -0.261 RESID 38 (D): CB 40.604 40.604 39.522 1.082 RESID 38 (D): H 9.602 9.602 8.773 0.829 RESID 39 (P): HA 4.680 4.680 4.509 0.171 RESID 39 (P): C 176.274 176.274 176.502 -0.228 RESID 39 (P): CA 62.984 62.984 63.359 -0.375 RESID 39 (P): CB 34.400 34.400 33.142 1.258 RESID 40 (E): N 119.026 119.026 120.980 -1.954 RESID 40 (E): HA 4.728 4.728 4.543 0.185 RESID 40 (E): C 177.827 177.827 177.719 0.108 RESID 40 (E): CA 53.970 53.970 55.202 -1.232 RESID 40 (E): CB 33.400 33.400 31.221 2.179 RESID 40 (E): H 9.178 9.178 8.292 0.886 RESID 41 (L): N 123.708 123.708 124.477 -0.769 RESID 41 (L): HA 3.894 3.894 4.229 -0.335 RESID 41 (L): C 178.730 178.730 178.212 0.518 RESID 41 (L): CA 58.407 58.407 57.663 0.744 RESID 41 (L): CB 41.653 41.653 41.826 -0.173 RESID 41 (L): H 9.160 9.160 8.828 0.332 RESID 42 (S): N 110.500 110.500 114.592 -4.092 RESID 42 (S): HA 4.010 4.010 4.292 -0.282 RESID 42 (S): C 176.300 176.300 175.053 1.247 RESID 42 (S): CA 61.600 61.600 60.820 0.780 RESID 42 (S): CB 62.140 62.140 62.816 -0.676 RESID 42 (S): H 8.415 8.415 8.590 -0.175 RESID 43 (D): N 119.770 119.770 121.090 -1.320 RESID 43 (D): HA 4.457 4.457 4.638 -0.181 RESID 43 (D): C 176.150 176.150 176.508 -0.358 RESID 43 (D): CA 56.750 56.750 55.733 1.017 RESID 43 (D): CB 42.700 42.700 40.842 1.858 RESID 43 (D): H 7.690 7.690 7.963 -0.273 RESID 44 (W): N 118.500 118.500 121.146 -2.646 RESID 44 (W): HA 4.210 4.210 4.527 -0.317 RESID 44 (W): C 177.150 177.150 177.655 -0.505 RESID 44 (W): CA 59.387 59.387 59.016 0.371 RESID 44 (W): CB 30.310 30.310 30.560 -0.250 RESID 44 (W): H 7.464 7.464 7.520 -0.056 RESID 45 (L): N 114.100 114.100 121.167 -7.067 RESID 45 (L): HA 4.175 4.175 4.096 0.079 RESID 45 (L): C 176.300 176.300 175.799 0.501 RESID 45 (L): CA 59.560 59.560 60.205 -0.645 RESID 45 (L): CB 39.220 39.220 39.254 -0.034 RESID 45 (L): H 7.550 7.550 8.541 -0.991 RESID 46 (P): HA 4.380 4.380 4.056 0.324 RESID 46 (P): C 176.799 176.799 177.525 -0.726 RESID 46 (P): CA 65.287 65.287 65.233 0.054 RESID 46 (P): CB 31.600 31.600 31.068 0.532 RESID 47 (Y): N 113.790 113.790 113.973 -0.183 RESID 47 (Y): HA 4.120 4.120 4.598 -0.478 RESID 47 (Y): C 175.730 175.730 177.617 -1.887 RESID 47 (Y): CA 59.200 59.200 57.219 1.981 RESID 47 (Y): CB 38.016 38.016 37.464 0.552 RESID 47 (Y): H 8.291 8.291 8.093 0.198 RESID 48 (Q): N 116.524 116.524 120.229 -3.705 RESID 48 (Q): HA 3.885 3.885 3.984 -0.099 RESID 48 (Q): C 174.381 174.381 175.820 -1.439 RESID 48 (Q): CA 59.826 59.826 59.448 0.378 RESID 48 (Q): CB 31.000 31.000 29.117 1.883 RESID 48 (Q): H 7.300 7.300 7.502 -0.202 RESID 49 (D): N 114.657 114.657 111.359 3.298 RESID 49 (D): HA 4.687 4.687 4.756 -0.069 RESID 49 (D): C 176.307 176.307 175.568 0.739 RESID 49 (D): CA 51.735 51.735 53.271 -1.536 RESID 49 (D): CB 40.200 40.200 40.436 -0.236 RESID 49 (D): H 7.854 7.854 8.283 -0.429 RESID 50 (K): N 123.514 123.514 118.924 4.590 RESID 50 (K): HA 4.590 4.590 4.403 0.187 RESID 50 (K): C 172.964 172.964 174.583 -1.619 RESID 50 (K): CA 54.693 54.693 55.220 -0.527 RESID 50 (K): CB 33.500 33.500 36.118 -2.618 RESID 50 (K): H 7.833 7.833 7.620 0.213 RESID 51 (Y): N 118.375 118.375 115.204 3.171 RESID 51 (Y): HA 6.055 6.055 5.831 0.224 RESID 51 (Y): C 175.875 175.875 175.835 0.040 RESID 51 (Y): CA 56.421 56.421 55.334 1.087 RESID 51 (Y): CB 42.477 42.477 41.399 1.078 RESID 51 (Y): H 7.745 7.745 7.996 -0.251 RESID 52 (V): N 112.527 112.527 114.502 -1.975 RESID 52 (V): HA 5.500 5.500 4.984 0.516 RESID 52 (V): C 173.910 173.910 174.090 -0.180 RESID 52 (V): CA 58.696 58.696 60.410 -1.714 RESID 52 (V): CB 36.492 36.492 35.514 0.978 RESID 52 (V): H 8.673 8.673 8.425 0.248 RESID 53 (L): N 124.294 124.294 123.159 1.135 RESID 53 (L): HA 4.900 4.900 5.102 -0.202 RESID 53 (L): C 175.070 175.070 174.455 0.615 RESID 53 (L): CA 52.566 52.566 53.926 -1.360 RESID 53 (L): CB 45.230 45.230 46.076 -0.846 RESID 53 (L): H 9.137 9.137 9.140 -0.003 RESID 54 (V): N 127.850 127.850 127.226 0.624 RESID 54 (V): HA 4.510 4.510 4.672 -0.162 RESID 54 (V): C 174.030 174.030 174.450 -0.420 RESID 54 (V): CA 61.825 61.825 61.596 0.229 RESID 54 (V): CB 32.691 32.691 33.449 -0.758 RESID 54 (V): H 8.619 8.619 8.942 -0.323 RESID 55 (V): N 127.181 127.181 127.947 -0.766 RESID 55 (V): HA 5.085 5.085 4.819 0.266 RESID 55 (V): C 174.942 174.942 174.454 0.488 RESID 55 (V): CA 60.069 60.069 60.830 -0.761 RESID 55 (V): CB 33.222 33.222 33.495 -0.273 RESID 55 (V): H 8.578 8.578 8.860 -0.282 RESID 56 (T): N 117.420 117.420 121.502 -4.082 RESID 56 (T): HA 5.590 5.590 5.062 0.528 RESID 56 (T): C 172.640 172.640 173.480 -0.840 RESID 56 (T): CA 59.359 59.359 59.648 -0.289 RESID 56 (T): CB 70.715 70.715 70.193 0.522 RESID 56 (T): H 8.710 8.710 9.030 -0.320 RESID 57 (S): HA 5.250 5.250 5.037 0.213 RESID 57 (S): CA 57.730 57.730 58.375 -0.645 RESID 57 (S): CB 64.500 64.500 64.564 -0.063 RESID 57 (S): H 8.075 8.075 8.862 -0.787 RESID 58 (T): H 7.900 7.900 7.673 0.227 RESID 59 (T): HA 4.900 4.900 4.172 0.728 RESID 59 (T): CA 61.200 61.200 66.437 -5.237 RESID 59 (T): CB 73.400 73.400 69.066 4.334 RESID 59 (T): H 9.230 9.230 7.443 1.787 RESID 60 (G): CA 46.500 46.500 46.151 0.349 RESID 61 (Q): HA 4.406 4.406 4.114 0.292 RESID 61 (Q): C 175.950 175.950 176.474 -0.524 RESID 61 (Q): CA 55.350 55.350 56.300 -0.950 RESID 61 (Q): CB 29.160 29.160 29.272 -0.112 RESID 62 (G): N 108.420 108.420 106.655 1.765 RESID 62 (G): C 173.134 173.134 173.156 -0.022 RESID 62 (G): CA 45.784 45.784 44.820 0.964 RESID 62 (G): H 8.073 8.073 7.886 0.187 RESID 63 (D): N 118.400 118.400 120.078 -1.678 RESID 63 (D): HA 4.780 4.780 4.926 -0.146 RESID 63 (D): CA 53.296 53.296 53.256 0.040 RESID 63 (D): CB 42.740 42.740 44.944 -2.204 RESID 63 (D): H 7.248 7.248 8.448 -1.200 RESID 64 (L): HA 4.400 4.400 4.321 0.079 RESID 64 (L): CA 53.150 53.150 52.743 0.407 RESID 64 (L): CB 41.687 41.687 42.125 -0.438 RESID 64 (L): H 8.445 8.445 8.264 0.181 RESID 65 (P): HA 4.293 4.293 4.331 -0.038 RESID 65 (P): CA 62.344 62.344 62.728 -0.384 RESID 65 (P): CB 32.480 32.480 32.378 0.102 RESID 66 (D): N 121.200 121.200 124.598 -3.398 RESID 66 (D): HA 4.260 4.260 4.365 -0.105 RESID 66 (D): CA 57.630 57.630 56.349 1.281 RESID 66 (D): CB 40.800 40.800 40.934 -0.134 RESID 66 (D): H 8.605 8.605 8.196 0.409 RESID 67 (S): HA 4.292 4.292 4.274 0.018 RESID 67 (S): C 175.650 175.650 174.993 0.657 RESID 67 (S): CA 60.500 60.500 60.625 -0.125 RESID 67 (S): CB 63.530 63.530 63.784 -0.254 RESID 68 (I): N 120.550 120.550 120.701 -0.151 RESID 68 (I): HA 5.110 5.110 4.464 0.646 RESID 68 (I): C 174.713 174.713 176.338 -1.625 RESID 68 (I): CA 60.400 60.400 61.170 -0.770 RESID 68 (I): CB 43.240 43.240 39.472 3.768 RESID 68 (I): H 7.870 7.870 7.733 0.137 RESID 69 (V): N 125.740 125.740 123.749 1.991 RESID 69 (V): HA 3.745 3.745 3.779 -0.034 RESID 69 (V): C 174.500 174.500 174.771 -0.271 RESID 69 (V): CA 68.550 68.550 69.581 -1.031 RESID 69 (V): CB 30.130 30.130 29.230 0.900 RESID 69 (V): H 7.428 7.428 8.630 -1.202 RESID 70 (P): HA 4.292 4.292 4.329 -0.037 RESID 70 (P): C 180.820 180.820 178.769 2.051 RESID 70 (P): CA 66.470 66.470 66.204 0.266 RESID 70 (P): CB 30.657 30.657 31.225 -0.568 RESID 71 (L): N 119.467 119.467 120.033 -0.566 RESID 71 (L): HA 3.845 3.845 4.023 -0.178 RESID 71 (L): C 176.489 176.489 178.379 -1.890 RESID 71 (L): CA 58.207 58.207 57.878 0.329 RESID 71 (L): CB 41.486 41.486 41.826 -0.340 RESID 71 (L): H 7.918 7.918 7.589 0.329 RESID 72 (F): N 119.361 119.361 119.425 -0.064 RESID 72 (F): HA 3.145 3.145 3.276 -0.131 RESID 72 (F): C 175.968 175.968 177.103 -1.135 RESID 72 (F): CA 61.821 61.821 61.711 0.110 RESID 72 (F): CB 39.547 39.547 38.614 0.933 RESID 72 (F): H 7.903 7.903 8.730 -0.827 RESID 73 (Q): N 116.100 116.100 117.221 -1.121 RESID 73 (Q): HA 3.527 3.527 3.725 -0.198 RESID 73 (Q): C 177.871 177.871 178.711 -0.840 RESID 73 (Q): CA 58.140 58.140 58.824 -0.684 RESID 73 (Q): CB 28.147 28.147 28.118 0.029 RESID 73 (Q): H 9.042 9.042 8.580 0.462 RESID 74 (G): N 107.110 107.110 108.266 -1.156 RESID 74 (G): C 175.894 175.894 176.434 -0.540 RESID 74 (G): CA 47.280 47.280 46.788 0.491 RESID 74 (G): H 8.045 8.045 8.100 -0.055 RESID 75 (I): N 123.629 123.629 122.918 0.711 RESID 75 (I): HA 3.050 3.050 3.357 -0.307 RESID 75 (I): C 178.622 178.622 177.084 1.538 RESID 75 (I): CA 65.257 65.257 64.860 0.397 RESID 75 (I): CB 37.968 37.968 37.421 0.547 RESID 75 (I): H 8.174 8.174 8.143 0.031 RESID 76 (K): N 119.363 119.363 118.332 1.031 RESID 76 (K): HA 3.305 3.305 3.789 -0.484 RESID 76 (K): C 177.909 177.909 178.196 -0.287 RESID 76 (K): CA 59.705 59.705 59.228 0.477 RESID 76 (K): CB 32.350 32.350 31.959 0.391 RESID 76 (K): H 7.600 7.600 7.535 0.065 RESID 77 (D): N 115.190 115.190 117.882 -2.692 RESID 77 (D): HA 4.482 4.482 4.643 -0.161 RESID 77 (D): C 178.825 178.825 178.062 0.763 RESID 77 (D): CA 56.280 56.280 55.789 0.491 RESID 77 (D): CB 41.190 41.190 41.907 -0.717 RESID 77 (D): H 8.482 8.482 8.247 0.235 RESID 78 (S): N 112.576 112.576 115.972 -3.396 RESID 78 (S): HA 4.728 4.728 4.415 0.313 RESID 78 (S): C 174.556 174.556 174.709 -0.153 RESID 78 (S): CA 60.045 60.045 60.375 -0.330 RESID 78 (S): CB 64.643 64.643 64.053 0.590 RESID 78 (S): H 8.273 8.273 8.018 0.255 RESID 79 (L): N 120.833 120.833 121.240 -0.407 RESID 79 (L): HA 4.815 4.815 4.405 0.410 RESID 79 (L): C 176.251 176.251 178.774 -2.523 RESID 79 (L): CA 53.960 53.960 56.135 -2.175 RESID 79 (L): CB 39.196 39.196 42.288 -3.092 RESID 79 (L): H 7.025 7.025 7.422 -0.397 RESID 80 (G): N 108.861 108.861 107.038 1.823 RESID 80 (G): C 173.623 173.623 173.634 -0.011 RESID 80 (G): CA 46.229 46.229 46.475 -0.246 RESID 80 (G): H 7.499 7.499 8.159 -0.660 RESID 81 (F): N 121.441 121.441 119.283 2.158 RESID 81 (F): HA 5.060 5.060 4.776 0.284 RESID 81 (F): C 174.411 174.411 172.495 1.916 RESID 81 (F): CA 57.211 57.211 56.992 0.219 RESID 81 (F): CB 40.620 40.620 41.432 -0.812 RESID 81 (F): H 8.018 8.018 7.437 0.581 RESID 82 (Q): N 126.480 126.480 121.945 4.535 RESID 82 (Q): HA 4.890 4.890 4.550 0.340 RESID 82 (Q): C 172.700 172.700 173.243 -0.543 RESID 82 (Q): CA 54.177 54.177 51.886 2.291 RESID 82 (Q): CB 32.600 32.600 30.991 1.609 RESID 82 (Q): H 9.588 9.588 7.320 2.268 RESID 83 (P): HA 4.373 4.373 4.387 -0.014 RESID 83 (P): C 178.163 178.163 176.718 1.445 RESID 83 (P): CA 63.691 63.691 64.047 -0.356 RESID 83 (P): CB 31.865 31.865 32.845 -0.980 RESID 84 (N): N 116.900 116.900 114.166 2.734 RESID 84 (N): HA 4.769 4.769 4.901 -0.132 RESID 84 (N): C 173.332 173.332 173.686 -0.354 RESID 84 (N): CA 52.560 52.560 52.687 -0.127 RESID 84 (N): CB 39.260 39.260 40.859 -1.599 RESID 84 (N): H 8.578 8.578 7.972 0.606 RESID 85 (L): N 124.380 124.380 123.055 1.325 RESID 85 (L): HA 4.046 4.046 4.477 -0.431 RESID 85 (L): C 175.880 175.880 175.532 0.348 RESID 85 (L): CA 55.842 55.842 54.701 1.141 RESID 85 (L): CB 42.300 42.300 43.419 -1.119 RESID 85 (L): H 7.240 7.240 7.661 -0.421 RESID 86 (R): N 128.715 128.715 123.954 4.761 RESID 86 (R): HA 5.794 5.794 5.220 0.574 RESID 86 (R): C 175.554 175.554 174.718 0.836 RESID 86 (R): CA 54.442 54.442 54.261 0.181 RESID 86 (R): CB 32.873 32.873 34.221 -1.348 RESID 86 (R): H 7.732 7.732 8.229 -0.497 RESID 87 (Y): N 117.420 117.420 119.148 -1.728 RESID 87 (Y): HA 6.765 6.765 5.585 1.180 RESID 87 (Y): C 172.931 172.931 173.190 -0.259 RESID 87 (Y): CA 55.261 55.261 56.517 -1.256 RESID 87 (Y): CB 44.938 44.938 41.504 3.434 RESID 87 (Y): H 8.783 8.783 8.197 0.586 RESID 88 (G): N 107.765 107.765 105.709 2.056 RESID 88 (G): C 172.621 172.621 171.334 1.287 RESID 88 (G): CA 43.861 43.861 42.658 1.203 RESID 88 (G): H 8.905 8.905 8.518 0.387 RESID 89 (V): N 118.180 118.180 118.355 -0.175 RESID 89 (V): HA 5.001 5.001 4.681 0.320 RESID 89 (V): C 172.939 172.939 173.728 -0.789 RESID 89 (V): CA 60.999 60.999 60.669 0.330 RESID 89 (V): CB 36.398 36.398 35.298 1.100 RESID 89 (V): H 7.499 7.499 8.190 -0.691 RESID 90 (I): N 125.000 125.000 125.753 -0.753 RESID 90 (I): HA 4.127 4.127 4.147 -0.020 RESID 90 (I): C 173.099 173.099 173.559 -0.460 RESID 90 (I): CA 60.488 60.488 59.903 0.585 RESID 90 (I): CB 40.398 40.398 40.471 -0.073 RESID 90 (I): H 8.810 8.810 8.930 -0.120 RESID 91 (A): N 129.036 129.036 129.862 -0.826 RESID 91 (A): HA 5.326 5.326 5.314 0.012 RESID 91 (A): C 174.000 174.000 175.658 -1.658 RESID 91 (A): CA 49.000 49.000 49.681 -0.680 RESID 91 (A): CB 22.100 22.100 21.079 1.021 RESID 91 (A): H 9.253 9.253 8.972 0.281 RESID 92 (L): HA 4.931 4.931 5.166 -0.235 RESID 92 (L): C 177.366 177.366 176.185 1.181 RESID 92 (L): CA 54.917 54.917 54.173 0.744 RESID 92 (L): CB 43.400 43.400 46.053 -2.652 RESID 93 (G): N 110.663 110.663 108.109 2.554 RESID 93 (G): C 172.029 172.029 172.361 -0.332 RESID 93 (G): CA 45.730 45.730 45.440 0.290 RESID 93 (G): H 8.687 8.687 8.893 -0.206 RESID 94 (D): N 119.304 119.304 119.559 -0.255 RESID 94 (D): HA 5.260 5.260 4.831 0.429 RESID 94 (D): C 176.978 176.978 177.435 -0.457 RESID 94 (D): CA 53.607 53.607 53.667 -0.060 RESID 94 (D): CB 43.000 43.000 39.835 3.165 RESID 94 (D): H 8.129 8.129 8.596 -0.467 RESID 95 (S): N 123.897 123.897 118.723 5.174 RESID 95 (S): HA 3.895 3.895 4.307 -0.412 RESID 95 (S): C 175.243 175.243 175.494 -0.251 RESID 95 (S): CA 60.183 60.183 59.498 0.685 RESID 95 (S): CB 61.700 61.700 62.665 -0.965 RESID 95 (S): H 8.878 8.878 8.566 0.312 RESID 96 (S): N 119.248 119.248 116.179 3.069 RESID 96 (S): HA 4.209 4.209 4.170 0.039 RESID 96 (S): C 173.900 173.900 174.714 -0.814 RESID 96 (S): CA 60.197 60.197 59.946 0.251 RESID 96 (S): CB 63.000 63.000 63.383 -0.383 RESID 96 (S): H 9.124 9.124 7.779 1.345 RESID 97 (Y): N 120.889 120.889 121.051 -0.162 RESID 97 (Y): HA 4.888 4.888 4.638 0.250 RESID 97 (Y): C 175.972 175.972 175.592 0.380 RESID 97 (Y): CA 55.750 55.750 56.813 -1.063 RESID 97 (Y): CB 39.820 39.820 40.129 -0.309 RESID 97 (Y): H 7.664 7.664 7.667 -0.003 RESID 98 (V): N 116.952 116.952 117.102 -0.150 RESID 98 (V): HA 4.060 4.060 3.944 0.116 RESID 98 (V): C 175.969 175.969 176.204 -0.235 RESID 98 (V): CA 62.840 62.840 62.754 0.086 RESID 98 (V): CB 32.600 32.600 33.028 -0.428 RESID 98 (V): H 7.970 7.970 8.293 -0.323 RESID 99 (N): N 118.156 118.156 115.198 2.958 RESID 99 (N): HA 4.511 4.511 4.406 0.105 RESID 99 (N): C 174.329 174.329 176.550 -2.221 RESID 99 (N): CA 53.031 53.031 54.469 -1.438 RESID 99 (N): CB 37.238 37.238 36.772 0.466 RESID 99 (N): H 8.296 8.296 8.727 -0.431 RESID 100 (F): N 118.649 118.649 119.400 -0.751 RESID 100 (F): HA 4.415 4.415 4.029 0.386 RESID 100 (F): C 174.400 174.400 175.619 -1.219 RESID 100 (F): CA 58.190 58.190 61.308 -3.118 RESID 100 (F): CB 39.679 39.679 38.601 1.078 RESID 100 (F): H 7.855 7.855 8.683 -0.828 RESID 101 (C): HA 3.585 3.585 4.239 -0.654 RESID 101 (C): CA 62.740 62.740 57.419 5.321 RESID 101 (C): CB 26.000 26.000 27.411 -1.411 RESID 101 (C): H 9.240 9.240 7.861 1.379 RESID 102 (N): HA 4.220 4.220 4.347 -0.127 RESID 102 (N): CA 57.200 57.200 56.304 0.896 RESID 102 (N): CB 38.600 38.600 38.840 -0.240 RESID 102 (N): H 8.300 8.300 8.463 -0.163 RESID 103 (G): C 175.690 175.690 175.806 -0.116 RESID 103 (G): CA 47.350 47.350 47.126 0.224 RESID 104 (G): N 106.150 106.150 109.241 -3.091 RESID 104 (G): C 174.570 174.570 176.134 -1.564 RESID 104 (G): CA 47.350 47.350 46.090 1.260 RESID 104 (G): H 7.108 7.108 7.575 -0.467 RESID 105 (K): N 120.732 120.732 122.620 -1.888 RESID 105 (K): HA 3.937 3.937 3.956 -0.019 RESID 105 (K): C 179.706 179.706 178.991 0.715 RESID 105 (K): CA 60.308 60.308 59.952 0.356 RESID 105 (K): CB 31.797 31.797 32.202 -0.405 RESID 105 (K): H 7.708 7.708 7.460 0.248 RESID 106 (Q): N 119.087 119.087 117.855 1.232 RESID 106 (Q): HA 4.142 4.142 4.132 0.010 RESID 106 (Q): C 179.418 179.418 178.630 0.788 RESID 106 (Q): CA 58.875 58.875 58.863 0.012 RESID 106 (Q): CB 28.759 28.759 28.456 0.303 RESID 106 (Q): H 8.738 8.738 8.704 0.034 RESID 107 (F): N 123.088 123.088 119.022 4.066 RESID 107 (F): HA 4.250 4.250 4.402 -0.152 RESID 107 (F): C 178.403 178.403 177.915 0.488 RESID 107 (F): CA 62.185 62.185 61.751 0.434 RESID 107 (F): CB 39.451 39.451 38.886 0.565 RESID 107 (F): H 7.922 7.922 7.658 0.264 RESID 108 (D): N 117.118 117.118 120.344 -3.226 RESID 108 (D): HA 4.374 4.374 4.656 -0.282 RESID 108 (D): C 176.973 176.973 178.108 -1.135 RESID 108 (D): CA 58.429 58.429 57.346 1.083 RESID 108 (D): CB 44.123 44.123 41.188 2.935 RESID 108 (D): H 8.305 8.305 8.344 -0.039 RESID 109 (A): N 118.590 118.590 123.148 -4.558 RESID 109 (A): HA 4.050 4.050 4.129 -0.079 RESID 109 (A): C 180.430 180.430 179.755 0.675 RESID 109 (A): CA 55.196 55.196 54.962 0.234 RESID 109 (A): CB 18.107 18.107 18.318 -0.211 RESID 109 (A): H 8.332 8.332 7.896 0.436 RESID 110 (L): N 120.402 120.402 120.438 -0.036 RESID 110 (L): HA 4.085 4.085 4.025 0.060 RESID 110 (L): C 177.801 177.801 179.071 -1.270 RESID 110 (L): CA 57.640 57.640 57.518 0.122 RESID 110 (L): CB 41.756 41.756 40.900 0.856 RESID 110 (L): H 7.868 7.868 7.482 0.386 RESID 111 (L): N 116.945 116.945 117.390 -0.445 RESID 111 (L): HA 3.718 3.718 3.859 -0.141 RESID 111 (L): C 179.838 179.838 179.221 0.617 RESID 111 (L): CA 57.965 57.965 58.274 -0.309 RESID 111 (L): CB 38.860 38.860 41.075 -2.215 RESID 111 (L): H 7.704 7.704 7.291 0.413 RESID 112 (Q): N 118.484 118.484 117.034 1.450 RESID 112 (Q): HA 4.141 4.141 4.084 0.057 RESID 112 (Q): C 181.218 181.218 178.316 2.902 RESID 112 (Q): CA 58.966 58.966 58.281 0.685 RESID 112 (Q): CB 29.260 29.260 27.781 1.479 RESID 112 (Q): H 8.441 8.441 7.975 0.466 RESID 113 (E): N 122.905 122.905 118.417 4.488 RESID 113 (E): HA 4.181 4.181 4.111 0.070 RESID 113 (E): C 178.001 178.001 177.867 0.134 RESID 113 (E): CA 58.985 58.985 58.296 0.689 RESID 113 (E): CB 29.270 29.270 29.341 -0.071 RESID 113 (E): H 8.305 8.305 8.029 0.276 RESID 114 (Q): N 117.332 117.332 117.334 -0.002 RESID 114 (Q): HA 4.595 4.595 4.284 0.311 RESID 114 (Q): C 174.538 174.538 176.985 -2.447 RESID 114 (Q): CA 56.417 56.417 57.722 -1.305 RESID 114 (Q): CB 25.830 25.830 30.065 -4.235 RESID 114 (Q): H 7.520 7.520 7.521 -0.001 RESID 115 (S): N 109.100 109.100 109.291 -0.191 RESID 115 (S): HA 4.200 4.200 4.450 -0.250 RESID 115 (S): C 172.302 172.302 173.029 -0.727 RESID 115 (S): CA 60.400 60.400 58.541 1.859 RESID 115 (S): CB 61.325 61.325 64.866 -3.541 RESID 115 (S): H 7.950 7.950 8.136 -0.186 RESID 116 (A): N 121.059 121.059 124.783 -3.724 RESID 116 (A): HA 4.794 4.794 4.331 0.463 RESID 116 (A): C 176.774 176.774 176.316 0.458 RESID 116 (A): CA 51.690 51.690 52.094 -0.405 RESID 116 (A): CB 21.365 21.365 20.369 0.997 RESID 116 (A): H 7.813 7.813 7.867 -0.054 RESID 117 (Q): N 118.000 118.000 119.297 -1.297 RESID 117 (Q): HA 4.618 4.618 4.478 0.140 RESID 117 (Q): C 173.769 173.769 175.615 -1.846 RESID 117 (Q): CA 54.556 54.556 55.709 -1.153 RESID 117 (Q): CB 30.735 30.735 30.580 0.155 RESID 117 (Q): H 8.591 8.591 8.638 -0.047 RESID 118 (R): N 127.947 127.947 121.401 6.546 RESID 118 (R): HA 3.308 3.308 4.994 -1.686 RESID 118 (R): C 176.758 176.758 175.301 1.457 RESID 118 (R): CA 56.186 56.186 54.863 1.323 RESID 118 (R): CB 30.310 30.310 32.167 -1.857 RESID 118 (R): H 8.659 8.659 8.580 0.079 RESID 119 (V): N 131.939 131.939 125.133 6.806 RESID 119 (V): HA 4.113 4.113 4.356 -0.243 RESID 119 (V): C 176.775 176.775 176.323 0.452 RESID 119 (V): CA 62.174 62.174 61.092 1.082 RESID 119 (V): CB 32.394 32.394 33.377 -0.983 RESID 119 (V): H 9.520 9.520 8.802 0.718 RESID 120 (G): N 116.074 116.074 116.504 -0.430 RESID 120 (G): C 172.757 172.757 173.214 -0.457 RESID 120 (G): CA 43.898 43.898 45.536 -1.638 RESID 120 (G): H 8.755 8.755 8.449 0.306 RESID 121 (E): N 118.754 118.754 120.081 -1.327 RESID 121 (E): HA 4.666 4.666 4.614 0.052 RESID 121 (E): C 177.419 177.419 176.396 1.023 RESID 121 (E): CA 54.491 54.491 54.485 0.006 RESID 121 (E): CB 31.498 31.498 31.809 -0.311 RESID 121 (E): H 8.594 8.594 8.511 0.083 RESID 122 (M): N 122.642 122.642 120.853 1.789 RESID 122 (M): HA 4.415 4.415 4.919 -0.504 RESID 122 (M): C 175.351 175.351 174.869 0.482 RESID 122 (M): CA 57.024 57.024 54.832 2.192 RESID 122 (M): CB 34.210 34.210 33.341 0.869 RESID 122 (M): H 8.892 8.892 8.579 0.313 RESID 123 (L): N 129.535 129.535 122.283 7.252 RESID 123 (L): HA 4.350 4.350 4.377 -0.027 RESID 123 (L): C 173.124 173.124 174.462 -1.338 RESID 123 (L): CA 53.739 53.739 53.073 0.666 RESID 123 (L): CB 41.078 41.078 42.509 -1.431 RESID 123 (L): H 7.868 7.868 7.561 0.307 RESID 124 (L): N 127.120 127.120 126.061 1.059 RESID 124 (L): HA 5.055 5.055 4.676 0.379 RESID 124 (L): C 176.379 176.379 176.139 0.240 RESID 124 (L): CA 53.550 53.550 53.241 0.309 RESID 124 (L): CB 41.378 41.378 42.567 -1.189 RESID 124 (L): H 8.346 8.346 8.252 0.094 RESID 125 (I): N 124.337 124.337 124.931 -0.594 RESID 125 (I): HA 4.180 4.180 4.248 -0.068 RESID 125 (I): C 174.303 174.303 174.850 -0.547 RESID 125 (I): CA 61.100 61.100 60.758 0.342 RESID 125 (I): CB 39.943 39.943 40.904 -0.961 RESID 125 (I): H 8.974 8.974 8.796 0.178 RESID 126 (D): N 127.113 127.113 127.883 -0.770 RESID 126 (D): HA 5.115 5.115 5.533 -0.418 RESID 126 (D): C 176.766 176.766 176.556 0.210 RESID 126 (D): CA 51.847 51.847 51.424 0.423 RESID 126 (D): CB 41.100 41.100 39.672 1.428 RESID 126 (D): H 9.397 9.397 8.822 0.575 RESID 127 (A): N 131.178 131.178 127.706 3.472 RESID 127 (A): HA 4.316 4.316 4.484 -0.168 RESID 127 (A): C 178.530 178.530 178.591 -0.061 RESID 127 (A): CA 53.847 53.847 54.001 -0.154 RESID 127 (A): CB 18.792 18.792 18.978 -0.186 RESID 127 (A): H 9.696 9.696 8.869 0.827 RESID 128 (S): N 112.064 112.064 112.903 -0.839 RESID 128 (S): HA 4.224 4.224 4.304 -0.080 RESID 128 (S): C 175.000 175.000 175.325 -0.325 RESID 128 (S): CA 61.246 61.246 60.523 0.723 RESID 128 (S): CB 63.310 63.310 63.467 -0.157 RESID 128 (S): H 8.373 8.373 8.327 0.046 RESID 129 (E): N 119.468 119.468 118.544 0.924 RESID 129 (E): HA 4.400 4.400 4.432 -0.032 RESID 129 (E): C 175.947 175.947 175.986 -0.039 RESID 129 (E): CA 56.415 56.415 56.806 -0.390 RESID 129 (E): CB 31.730 31.730 32.568 -0.838 RESID 129 (E): H 7.267 7.267 7.861 -0.594 RESID 130 (N): N 115.968 115.968 118.517 -2.549 RESID 130 (N): HA 5.166 5.166 5.132 0.034 RESID 130 (N): C 172.000 172.000 174.017 -2.017 RESID 130 (N): CA 50.223 50.223 50.686 -0.463 RESID 130 (N): CB 39.666 39.666 40.053 -0.387 RESID 130 (N): H 8.072 8.072 8.299 -0.227 RESID 131 (P): HA 4.550 4.550 4.591 -0.041 RESID 131 (P): C 176.400 176.400 176.279 0.121 RESID 131 (P): CA 63.500 63.500 63.577 -0.077 RESID 131 (P): CB 32.300 32.300 31.850 0.450 RESID 132 (E): N 119.000 119.000 119.169 -0.169 RESID 132 (E): HA 5.020 5.020 4.799 0.221 RESID 132 (E): C 174.200 174.200 175.193 -0.993 RESID 132 (E): CA 53.000 53.000 53.245 -0.245 RESID 132 (E): CB 29.700 29.700 29.345 0.355 RESID 132 (E): H 7.690 7.690 8.054 -0.364 RESID 133 (P): HA 4.000 4.000 4.227 -0.227 RESID 133 (P): C 177.391 177.391 177.943 -0.552 RESID 133 (P): CA 65.469 65.469 65.131 0.338 RESID 133 (P): CB 32.145 32.145 32.036 0.109 RESID 134 (E): N 122.846 122.846 117.365 5.481 RESID 134 (E): HA 5.220 5.220 4.222 0.998 RESID 134 (E): C 178.385 178.385 178.986 -0.601 RESID 134 (E): CA 57.592 57.592 59.191 -1.599 RESID 134 (E): CB 26.590 26.590 28.640 -2.050 RESID 134 (E): H 10.707 10.707 8.817 1.890 RESID 135 (T): N 113.016 113.016 111.214 1.802 RESID 135 (T): HA 4.182 4.182 4.184 -0.002 RESID 135 (T): C 176.460 176.460 175.907 0.553 RESID 135 (T): CA 64.752 64.752 65.089 -0.337 RESID 135 (T): CB 69.248 69.248 68.873 0.375 RESID 135 (T): H 8.168 8.168 8.200 -0.032 RESID 136 (E): N 118.978 118.978 121.432 -2.454 RESID 136 (E): HA 4.564 4.564 4.413 0.151 RESID 136 (E): C 178.370 178.370 178.301 0.069 RESID 136 (E): CA 56.913 56.913 57.962 -1.049 RESID 136 (E): CB 32.100 32.100 29.915 2.185 RESID 136 (E): H 7.680 7.680 7.603 0.077 RESID 137 (S): N 116.501 116.501 115.338 1.163 RESID 137 (S): HA 4.033 4.033 4.344 -0.311 RESID 137 (S): C 175.670 175.670 176.602 -0.932 RESID 137 (S): CA 62.330 62.330 61.081 1.249 RESID 137 (S): CB 61.380 61.380 63.159 -1.779 RESID 137 (S): H 8.824 8.824 8.226 0.598 RESID 138 (N): N 123.517 123.517 120.265 3.252 RESID 138 (N): HA 4.591 4.591 4.747 -0.156 RESID 138 (N): C 175.700 175.700 175.128 0.572 RESID 138 (N): CA 57.486 57.486 57.130 0.356 RESID 138 (N): CB 34.253 34.253 36.075 -1.822 RESID 138 (N): H 8.564 8.564 8.366 0.198 RESID 139 (P): HA 4.455 4.455 4.492 -0.037 RESID 139 (P): C 180.033 180.033 178.702 1.331 RESID 139 (P): CA 65.610 65.610 65.442 0.168 RESID 139 (P): CB 30.536 30.536 31.486 -0.951 RESID 140 (W): N 119.700 119.700 122.061 -2.361 RESID 140 (W): HA 4.333 4.333 4.469 -0.136 RESID 140 (W): C 179.195 179.195 178.040 1.155 RESID 140 (W): CA 62.180 62.180 61.928 0.252 RESID 140 (W): CB 30.751 30.751 29.595 1.156 RESID 140 (W): H 7.057 7.057 7.513 -0.456 RESID 141 (V): N 122.879 122.879 118.488 4.391 RESID 141 (V): HA 3.736 3.736 3.729 0.007 RESID 141 (V): C 177.416 177.416 178.680 -1.264 RESID 141 (V): CA 66.716 66.716 67.215 -0.498 RESID 141 (V): CB 31.432 31.432 31.227 0.205 RESID 141 (V): H 9.629 9.629 8.937 0.692 RESID 142 (E): N 119.965 119.965 120.804 -0.839 RESID 142 (E): HA 3.732 3.732 3.885 -0.153 RESID 142 (E): C 178.800 178.800 178.669 0.131 RESID 142 (E): CA 59.332 59.332 59.900 -0.568 RESID 142 (E): CB 29.560 29.560 29.835 -0.275 RESID 142 (E): H 8.551 8.551 8.136 0.414 RESID 143 (H): N 115.364 115.364 118.661 -3.297 RESID 143 (H): HA 4.290 4.290 4.230 0.060 RESID 143 (H): C 177.840 177.840 177.128 0.712 RESID 143 (H): CA 59.363 59.363 59.986 -0.623 RESID 143 (H): CB 29.362 29.362 29.728 -0.366 RESID 143 (H): H 7.380 7.380 7.965 -0.585 RESID 144 (W): N 126.680 126.680 121.805 4.875 RESID 144 (W): HA 3.334 3.334 3.976 -0.642 RESID 144 (W): C 178.200 178.200 178.338 -0.138 RESID 144 (W): CA 62.960 62.960 60.745 2.215 RESID 144 (W): CB 28.525 28.525 28.281 0.244 RESID 144 (W): H 9.215 9.215 8.662 0.553 RESID 145 (G): N 100.130 100.130 105.495 -5.365 RESID 145 (G): C 177.391 177.391 175.365 2.026 RESID 145 (G): CA 46.760 46.760 47.067 -0.307 RESID 145 (G): H 8.834 8.834 8.518 0.316 RESID 146 (T): N 110.831 110.831 112.730 -1.899 RESID 146 (T): HA 4.319 4.319 4.103 0.216 RESID 146 (T): C 175.574 175.574 175.625 -0.051 RESID 146 (T): CA 63.260 63.260 64.267 -1.007 RESID 146 (T): CB 69.660 69.660 68.581 1.079 RESID 146 (T): H 7.594 7.594 7.434 0.160 RESID 147 (L): N 120.678 120.678 119.722 0.956 RESID 147 (L): HA 4.058 4.058 4.204 -0.146 RESID 147 (L): C 177.176 177.176 176.109 1.067 RESID 147 (L): CA 54.314 54.314 55.249 -0.935 RESID 147 (L): CB 41.228 41.228 41.362 -0.134 RESID 147 (L): H 7.458 7.458 7.616 -0.158 RESID 148 (L): N 117.062 117.062 118.798 -1.736 RESID 148 (L): HA 3.718 3.718 3.698 0.020 RESID 148 (L): C 175.570 175.570 177.170 -1.600 RESID 148 (L): CA 53.951 53.951 55.081 -1.129 RESID 148 (L): CB 39.600 39.600 40.271 -0.671 RESID 148 (L): H 6.482 6.482 6.953 -0.471 N HA C CA CB H RESID 3 (E): 0.373 -0.184 -0.743 0.708 -1.255 0.268 RESID 4 (I): -4.436 0.470 0.548 -0.218 3.564 -0.325 RESID 5 (G): 4.591 ----- -1.662 0.282 ----- 0.427 RESID 6 (I): 1.054 0.087 -0.623 -0.639 -1.880 -0.230 RESID 7 (F): -0.589 -0.732 -0.262 1.973 0.907 -0.693 RESID 8 (V): 2.430 -0.009 -0.319 0.986 0.810 0.539 RESID 9 (G): -3.675 ----- 0.242 0.295 ----- 0.354 RESID 12 (Y): ----- 0.168 1.706 -0.208 -2.382 ----- RESID 13 (G): -2.948 ----- 1.711 1.754 ----- 1.036 RESID 17 (L): ----- 0.282 0.661 0.565 -0.188 ----- RESID 18 (V): -0.699 -0.224 0.492 0.559 0.118 -0.012 RESID 19 (A): -0.607 -0.093 -1.019 -0.061 1.899 -0.069 RESID 20 (E): 0.449 0.014 1.558 0.587 -0.001 0.814 RESID 21 (E): 1.817 -0.024 0.555 0.137 0.222 0.644 RESID 22 (A): -1.490 -0.012 -0.583 -0.950 -0.462 -0.361 RESID 23 (E): -0.491 -0.607 0.053 0.443 -0.630 -0.036 RESID 24 (A): 0.349 -0.072 1.108 0.423 -0.562 -0.131 RESID 25 (I): 0.910 -0.047 0.496 -0.849 0.831 -0.684 RESID 26 (L): -1.494 0.062 0.184 -0.579 -0.176 -0.050 RESID 27 (T): 2.280 0.262 2.720 -0.434 -0.288 0.300 RESID 28 (A): 4.214 0.060 -0.149 0.837 -0.632 0.047 RESID 29 (Q): -0.979 -0.012 -0.367 -0.214 -0.181 -0.928 RESID 30 (G): 0.081 ----- 1.009 -0.019 ----- 0.356 RESID 31 (H): 1.355 -0.022 0.748 1.296 0.529 -0.309 RESID 32 (K): 0.248 0.103 -0.049 -0.078 0.405 -0.047 RESID 33 (A): -0.335 0.074 -0.542 -0.103 0.068 0.655 RESID 34 (T): 0.618 -0.251 -1.372 0.343 -0.772 -1.068 RESID 35 (V): 3.550 -0.245 -0.450 0.153 -0.249 0.074 RESID 36 (F): 0.873 -0.158 -0.016 1.001 -0.315 0.034 RESID 37 (E): -0.679 0.000 -0.116 -0.345 0.677 -0.277 RESID 38 (D): -1.048 0.385 -0.848 -0.261 1.082 0.829 RESID 39 (P): ----- 0.171 -0.228 -0.375 1.258 ----- RESID 40 (E): -1.954 0.185 0.108 -1.232 2.179 0.886 RESID 41 (L): -0.769 -0.335 0.518 0.744 -0.173 0.332 RESID 42 (S): -4.092 -0.282 1.247 0.780 -0.676 -0.175 RESID 43 (D): -1.320 -0.181 -0.358 1.017 1.858 -0.273 RESID 44 (W): -2.646 -0.317 -0.505 0.371 -0.250 -0.056 RESID 45 (L): -7.067 0.079 0.501 -0.645 -0.034 -0.991 RESID 46 (P): ----- 0.324 -0.726 0.054 0.532 ----- RESID 47 (Y): -0.183 -0.478 -1.887 1.981 0.552 0.198 RESID 48 (Q): -3.705 -0.099 -1.439 0.378 1.883 -0.202 RESID 49 (D): 3.298 -0.069 0.739 -1.536 -0.236 -0.429 RESID 50 (K): 4.590 0.187 -1.619 -0.527 -2.618 0.213 RESID 51 (Y): 3.171 0.224 0.040 1.087 1.078 -0.251 RESID 52 (V): -1.975 0.516 -0.180 -1.714 0.978 0.248 RESID 53 (L): 1.135 -0.202 0.615 -1.360 -0.846 -0.003 RESID 54 (V): 0.624 -0.162 -0.420 0.229 -0.758 -0.323 RESID 55 (V): -0.766 0.266 0.488 -0.761 -0.273 -0.282 RESID 56 (T): -4.082 0.528 -0.840 -0.289 0.522 -0.320 RESID 57 (S): ----- 0.213 ----- -0.645 -0.063 -0.787 RESID 58 (T): ----- ----- ----- ----- ----- 0.227 RESID 59 (T): ----- 0.728 ----- -5.237 4.334 1.787 RESID 60 (G): ----- ----- ----- 0.349 ----- ----- RESID 61 (Q): ----- 0.292 -0.524 -0.950 -0.112 ----- RESID 62 (G): 1.765 ----- -0.022 0.964 ----- 0.187 RESID 63 (D): -1.678 -0.146 ----- 0.040 -2.204 -1.200 RESID 64 (L): ----- 0.079 ----- 0.407 -0.438 0.181 RESID 65 (P): ----- -0.038 ----- -0.384 0.102 ----- RESID 66 (D): -3.398 -0.105 ----- 1.281 -0.134 0.409 RESID 67 (S): ----- 0.018 0.657 -0.125 -0.254 ----- RESID 68 (I): -0.151 0.646 -1.625 -0.770 3.768 0.137 RESID 69 (V): 1.991 -0.034 -0.271 -1.031 0.900 -1.202 RESID 70 (P): ----- -0.037 2.051 0.266 -0.568 ----- RESID 71 (L): -0.566 -0.178 -1.890 0.329 -0.340 0.329 RESID 72 (F): -0.064 -0.131 -1.135 0.110 0.933 -0.827 RESID 73 (Q): -1.121 -0.198 -0.840 -0.684 0.029 0.462 RESID 74 (G): -1.156 ----- -0.540 0.491 ----- -0.055 RESID 75 (I): 0.711 -0.307 1.538 0.397 0.547 0.031 RESID 76 (K): 1.031 -0.484 -0.287 0.477 0.391 0.065 RESID 77 (D): -2.692 -0.161 0.763 0.491 -0.717 0.235 RESID 78 (S): -3.396 0.313 -0.153 -0.330 0.590 0.255 RESID 79 (L): -0.407 0.410 -2.523 -2.175 -3.092 -0.397 RESID 80 (G): 1.823 ----- -0.011 -0.246 ----- -0.660 RESID 81 (F): 2.158 0.284 1.916 0.219 -0.812 0.581 RESID 82 (Q): 4.535 0.340 -0.543 2.291 1.609 2.268 RESID 83 (P): ----- -0.014 1.445 -0.356 -0.980 ----- RESID 84 (N): 2.734 -0.132 -0.354 -0.127 -1.599 0.606 RESID 85 (L): 1.325 -0.431 0.348 1.141 -1.119 -0.421 RESID 86 (R): 4.761 0.574 0.836 0.181 -1.348 -0.497 RESID 87 (Y): -1.728 1.180 -0.259 -1.256 3.434 0.586 RESID 88 (G): 2.056 ----- 1.287 1.203 ----- 0.387 RESID 89 (V): -0.175 0.320 -0.789 0.330 1.100 -0.691 RESID 90 (I): -0.753 -0.020 -0.460 0.585 -0.073 -0.120 RESID 91 (A): -0.826 0.012 -1.658 -0.680 1.021 0.281 RESID 92 (L): ----- -0.235 1.181 0.744 -2.652 ----- RESID 93 (G): 2.554 ----- -0.332 0.290 ----- -0.206 RESID 94 (D): -0.255 0.429 -0.457 -0.060 3.165 -0.467 RESID 95 (S): 5.174 -0.412 -0.251 0.685 -0.965 0.312 RESID 96 (S): 3.069 0.039 -0.814 0.251 -0.383 1.345 RESID 97 (Y): -0.162 0.250 0.380 -1.063 -0.309 -0.003 RESID 98 (V): -0.150 0.116 -0.235 0.086 -0.428 -0.323 RESID 99 (N): 2.958 0.105 -2.221 -1.438 0.466 -0.431 RESID 100 (F): -0.751 0.386 -1.219 -3.118 1.078 -0.828 RESID 101 (C): ----- -0.654 ----- 5.321 -1.411 1.379 RESID 102 (N): ----- -0.127 ----- 0.896 -0.240 -0.163 RESID 103 (G): ----- ----- -0.116 0.224 ----- ----- RESID 104 (G): -3.091 ----- -1.564 1.260 ----- -0.467 RESID 105 (K): -1.888 -0.019 0.715 0.356 -0.405 0.248 RESID 106 (Q): 1.232 0.010 0.788 0.012 0.303 0.034 RESID 107 (F): 4.066 -0.152 0.488 0.434 0.565 0.264 RESID 108 (D): -3.226 -0.282 -1.135 1.083 2.935 -0.039 RESID 109 (A): -4.558 -0.079 0.675 0.234 -0.211 0.436 RESID 110 (L): -0.036 0.060 -1.270 0.122 0.856 0.386 RESID 111 (L): -0.445 -0.141 0.617 -0.309 -2.215 0.413 RESID 112 (Q): 1.450 0.057 2.902 0.685 1.479 0.466 RESID 113 (E): 4.488 0.070 0.134 0.689 -0.071 0.276 RESID 114 (Q): -0.002 0.311 -2.447 -1.305 -4.235 -0.001 RESID 115 (S): -0.191 -0.250 -0.727 1.859 -3.541 -0.186 RESID 116 (A): -3.724 0.463 0.458 -0.405 0.997 -0.054 RESID 117 (Q): -1.297 0.140 -1.846 -1.153 0.155 -0.047 RESID 118 (R): 6.546 -1.686 1.457 1.323 -1.857 0.079 RESID 119 (V): 6.806 -0.243 0.452 1.082 -0.983 0.718 RESID 120 (G): -0.430 ----- -0.457 -1.638 ----- 0.306 RESID 121 (E): -1.327 0.052 1.023 0.006 -0.311 0.083 RESID 122 (M): 1.789 -0.504 0.482 2.192 0.869 0.313 RESID 123 (L): 7.252 -0.027 -1.338 0.666 -1.431 0.307 RESID 124 (L): 1.059 0.379 0.240 0.309 -1.189 0.094 RESID 125 (I): -0.594 -0.068 -0.547 0.342 -0.961 0.178 RESID 126 (D): -0.770 -0.418 0.210 0.423 1.428 0.575 RESID 127 (A): 3.472 -0.168 -0.061 -0.154 -0.186 0.827 RESID 128 (S): -0.839 -0.080 -0.325 0.723 -0.157 0.046 RESID 129 (E): 0.924 -0.032 -0.039 -0.390 -0.838 -0.594 RESID 130 (N): -2.549 0.034 -2.017 -0.463 -0.387 -0.227 RESID 131 (P): ----- -0.041 0.121 -0.077 0.450 ----- RESID 132 (E): -0.169 0.221 -0.993 -0.245 0.355 -0.364 RESID 133 (P): ----- -0.227 -0.552 0.338 0.109 ----- RESID 134 (E): 5.481 0.998 -0.601 -1.599 -2.050 1.890 RESID 135 (T): 1.802 -0.002 0.553 -0.337 0.375 -0.032 RESID 136 (E): -2.454 0.151 0.069 -1.049 2.185 0.077 RESID 137 (S): 1.163 -0.311 -0.932 1.249 -1.779 0.598 RESID 138 (N): 3.252 -0.156 0.572 0.356 -1.822 0.198 RESID 139 (P): ----- -0.037 1.331 0.168 -0.951 ----- RESID 140 (W): -2.361 -0.136 1.155 0.252 1.156 -0.456 RESID 141 (V): 4.391 0.007 -1.264 -0.498 0.205 0.692 RESID 142 (E): -0.839 -0.153 0.131 -0.568 -0.275 0.414 RESID 143 (H): -3.297 0.060 0.712 -0.623 -0.366 -0.585 RESID 144 (W): 4.875 -0.642 -0.138 2.215 0.244 0.553 RESID 145 (G): -5.365 ----- 2.026 -0.307 ----- 0.316 RESID 146 (T): -1.899 0.216 -0.051 -1.007 1.079 0.160 RESID 147 (L): 0.956 -0.146 1.067 -0.935 -0.134 -0.158 RESID 148 (L): -1.736 0.020 -1.600 -1.129 -0.671 -0.471 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 120 Average Difference: -0.226 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 154 Average Difference: -0.009 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 132 Average Difference: 0.080 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 141 Average Difference: -0.059 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 127 Average Difference: 0.014 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 126 Average Difference: -0.077 +/- 0.567 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.595 -0.366 RESID 2 (A): C 173.315 173.315 176.310 -2.995 RESID 2 (A): CA 51.580 51.580 52.248 -0.668 RESID 2 (A): CB 20.223 20.223 19.891 0.332 RESID 3 (E): N 121.874 121.874 121.417 0.457 RESID 3 (E): HA 5.274 5.274 5.520 -0.246 RESID 3 (E): C 174.545 174.545 175.544 -0.999 RESID 3 (E): CA 55.850 55.850 55.192 0.658 RESID 3 (E): CB 31.720 31.720 32.824 -1.104 RESID 3 (E): H 8.696 8.696 8.594 0.102 RESID 4 (I): N 120.672 120.672 125.265 -4.593 RESID 4 (I): HA 5.109 5.109 4.817 0.292 RESID 4 (I): C 175.463 175.463 174.954 0.509 RESID 4 (I): CA 59.833 59.833 60.123 -0.291 RESID 4 (I): CB 43.670 43.670 40.298 3.372 RESID 4 (I): H 8.860 8.860 9.222 -0.362 RESID 5 (G): N 119.310 119.310 114.715 4.595 RESID 5 (G): C 171.260 171.260 172.908 -1.648 RESID 5 (G): CA 43.820 43.820 43.481 0.339 RESID 5 (G): H 8.469 8.469 8.088 0.381 RESID 6 (I): N 126.915 126.915 126.126 0.789 RESID 6 (I): HA 5.190 5.190 5.055 0.135 RESID 6 (I): C 173.901 173.901 174.458 -0.557 RESID 6 (I): CA 60.000 60.000 60.678 -0.678 RESID 6 (I): CB 38.000 38.000 39.752 -1.752 RESID 6 (I): H 9.056 9.056 9.170 -0.114 RESID 7 (F): N 127.354 127.354 127.610 -0.256 RESID 7 (F): HA 4.512 4.512 5.038 -0.526 RESID 7 (F): C 174.230 174.230 174.401 -0.171 RESID 7 (F): CA 58.410 58.410 56.646 1.764 RESID 7 (F): CB 41.728 41.728 41.241 0.487 RESID 7 (F): H 8.960 8.960 9.563 -0.603 RESID 8 (V): N 127.270 127.270 124.503 2.767 RESID 8 (V): HA 5.060 5.060 5.151 -0.091 RESID 8 (V): C 175.450 175.450 175.883 -0.433 RESID 8 (V): CA 61.200 61.200 60.007 1.193 RESID 8 (V): CB 34.437 34.437 34.255 0.182 RESID 8 (V): H 8.581 8.581 8.038 0.543 RESID 9 (G): N 115.000 115.000 117.207 -2.207 RESID 9 (G): C 173.150 173.150 172.451 0.699 RESID 9 (G): CA 45.000 45.000 44.432 0.568 RESID 9 (G): H 9.393 9.393 9.069 0.324 RESID 12 (Y): HA 4.695 4.695 4.083 0.612 RESID 12 (Y): C 176.560 176.560 175.801 0.759 RESID 12 (Y): CA 57.750 57.750 59.066 -1.316 RESID 12 (Y): CB 38.000 38.000 35.218 2.782 RESID 13 (G): N 109.870 109.870 105.226 4.644 RESID 13 (G): C 175.930 175.930 174.775 1.155 RESID 13 (G): CA 46.000 46.000 45.240 0.760 RESID 13 (G): H 8.500 8.500 8.236 0.264 RESID 17 (L): HA 4.230 4.230 3.710 0.520 RESID 17 (L): C 179.210 179.210 176.886 2.324 RESID 17 (L): CA 58.400 58.400 57.921 0.479 RESID 17 (L): CB 41.300 41.300 40.446 0.854 RESID 18 (V): N 117.231 117.231 119.802 -2.571 RESID 18 (V): HA 3.323 3.323 3.609 -0.286 RESID 18 (V): C 178.460 178.460 178.015 0.445 RESID 18 (V): CA 66.866 66.866 66.203 0.663 RESID 18 (V): CB 31.460 31.460 31.034 0.426 RESID 18 (V): H 7.645 7.645 8.172 -0.527 RESID 19 (A): N 121.820 121.820 121.903 -0.083 RESID 19 (A): HA 3.816 3.816 3.952 -0.136 RESID 19 (A): C 178.180 178.180 179.471 -1.291 RESID 19 (A): CA 55.576 55.576 55.669 -0.093 RESID 19 (A): CB 20.000 20.000 18.063 1.937 RESID 19 (A): H 8.010 8.010 7.851 0.159 RESID 20 (E): N 118.960 118.960 118.335 0.625 RESID 20 (E): HA 4.016 4.016 4.021 -0.005 RESID 20 (E): C 180.950 180.950 179.403 1.547 RESID 20 (E): CA 59.666 59.666 59.046 0.620 RESID 20 (E): CB 29.300 29.300 29.371 -0.071 RESID 20 (E): H 8.700 8.700 8.023 0.677 RESID 21 (E): N 121.371 121.371 119.703 1.668 RESID 21 (E): HA 4.044 4.044 4.070 -0.026 RESID 21 (E): C 179.419 179.419 178.847 0.572 RESID 21 (E): CA 59.310 59.310 59.204 0.106 RESID 21 (E): CB 29.561 29.561 29.349 0.212 RESID 21 (E): H 8.632 8.632 7.889 0.743 RESID 22 (A): N 121.329 121.329 122.863 -1.534 RESID 22 (A): HA 4.058 4.058 4.064 -0.006 RESID 22 (A): C 178.823 178.823 179.433 -0.610 RESID 22 (A): CA 54.677 54.677 55.647 -0.970 RESID 22 (A): CB 17.643 17.643 18.097 -0.454 RESID 22 (A): H 8.182 8.182 8.639 -0.457 RESID 23 (E): N 119.035 119.035 119.430 -0.395 RESID 23 (E): HA 3.404 3.404 4.013 -0.609 RESID 23 (E): C 178.375 178.375 178.338 0.037 RESID 23 (E): CA 60.308 60.308 59.858 0.451 RESID 23 (E): CB 28.930 28.930 29.575 -0.645 RESID 23 (E): H 8.387 8.387 8.412 -0.025 RESID 24 (A): N 122.207 122.207 121.822 0.385 RESID 24 (A): HA 4.030 4.030 4.107 -0.077 RESID 24 (A): C 181.132 181.132 180.038 1.094 RESID 24 (A): CA 55.487 55.487 55.056 0.431 RESID 24 (A): CB 18.000 18.000 18.563 -0.563 RESID 24 (A): H 7.535 7.535 7.724 -0.189 RESID 25 (I): N 121.059 121.059 120.167 0.892 RESID 25 (I): HA 3.664 3.664 3.715 -0.051 RESID 25 (I): C 178.419 178.419 177.929 0.490 RESID 25 (I): CA 65.108 65.108 65.929 -0.821 RESID 25 (I): CB 38.963 38.963 38.132 0.831 RESID 25 (I): H 7.800 7.800 8.505 -0.705 RESID 26 (L): N 119.307 119.307 120.790 -1.483 RESID 26 (L): HA 4.176 4.176 4.130 0.046 RESID 26 (L): C 179.863 179.863 179.733 0.130 RESID 26 (L): CA 57.946 57.946 58.455 -0.509 RESID 26 (L): CB 41.140 41.140 41.279 -0.139 RESID 26 (L): H 8.509 8.509 8.574 -0.065 RESID 27 (T): N 117.830 117.830 115.690 2.140 RESID 27 (T): HA 4.524 4.524 4.317 0.207 RESID 27 (T): C 179.027 179.027 176.140 2.887 RESID 27 (T): CA 66.000 66.000 66.467 -0.467 RESID 27 (T): CB 68.600 68.600 68.546 0.054 RESID 27 (T): H 8.796 8.796 8.516 0.280 RESID 28 (A): N 126.313 126.313 122.098 4.215 RESID 28 (A): HA 4.205 4.205 4.178 0.027 RESID 28 (A): C 179.360 179.360 179.503 -0.143 RESID 28 (A): CA 55.000 55.000 54.134 0.866 RESID 28 (A): CB 17.650 17.650 18.242 -0.592 RESID 28 (A): H 7.832 7.832 7.758 0.074 RESID 29 (Q): N 115.527 115.527 116.581 -1.054 RESID 29 (Q): HA 4.127 4.127 4.138 -0.011 RESID 29 (Q): C 176.547 176.547 176.938 -0.391 RESID 29 (Q): CA 56.563 56.563 56.888 -0.325 RESID 29 (Q): CB 29.410 29.410 29.574 -0.164 RESID 29 (Q): H 7.353 7.353 8.298 -0.945 RESID 30 (G): N 105.961 105.961 105.399 0.562 RESID 30 (G): C 174.785 174.785 173.870 0.915 RESID 30 (G): CA 44.500 44.500 44.529 -0.029 RESID 30 (G): H 7.923 7.923 7.588 0.335 RESID 31 (H): N 119.471 119.471 118.300 1.171 RESID 31 (H): HA 4.835 4.835 4.835 -0.000 RESID 31 (H): C 174.665 174.665 173.977 0.688 RESID 31 (H): CA 55.842 55.842 54.623 1.219 RESID 31 (H): CB 32.000 32.000 31.374 0.626 RESID 31 (H): H 7.558 7.558 7.835 -0.277 RESID 32 (K): N 121.854 121.854 121.609 0.245 RESID 32 (K): HA 4.723 4.723 4.636 0.087 RESID 32 (K): C 174.466 174.466 174.529 -0.063 RESID 32 (K): CA 54.865 54.865 54.880 -0.015 RESID 32 (K): CB 32.960 32.960 32.537 0.423 RESID 32 (K): H 8.665 8.665 8.764 -0.099 RESID 33 (A): N 130.188 130.188 130.450 -0.262 RESID 33 (A): HA 5.818 5.818 5.737 0.081 RESID 33 (A): C 175.567 175.567 176.183 -0.616 RESID 33 (A): CA 49.976 49.976 50.103 -0.127 RESID 33 (A): CB 22.297 22.297 22.130 0.167 RESID 33 (A): H 8.837 8.837 8.210 0.627 RESID 34 (T): N 117.164 117.164 116.299 0.865 RESID 34 (T): HA 4.359 4.359 4.611 -0.252 RESID 34 (T): C 171.315 171.315 172.686 -1.371 RESID 34 (T): CA 61.840 61.840 61.481 0.359 RESID 34 (T): CB 71.800 71.800 72.552 -0.752 RESID 34 (T): H 7.826 7.826 8.918 -1.092 RESID 35 (V): N 126.650 126.650 122.846 3.804 RESID 35 (V): HA 4.183 4.183 4.401 -0.218 RESID 35 (V): C 174.675 174.675 175.119 -0.444 RESID 35 (V): CA 61.928 61.928 61.712 0.216 RESID 35 (V): CB 32.650 32.650 32.996 -0.346 RESID 35 (V): H 8.496 8.496 8.415 0.081 RESID 36 (F): N 127.630 127.630 126.818 0.812 RESID 36 (F): HA 4.551 4.551 4.716 -0.165 RESID 36 (F): C 174.347 174.347 174.379 -0.032 RESID 36 (F): CA 57.482 57.482 56.476 1.006 RESID 36 (F): CB 40.165 40.165 40.419 -0.254 RESID 36 (F): H 9.164 9.164 9.154 0.010 RESID 37 (E): N 123.516 123.516 123.747 -0.231 RESID 37 (E): HA 4.470 4.470 4.537 -0.067 RESID 37 (E): C 175.954 175.954 176.402 -0.448 RESID 37 (E): CA 55.719 55.719 55.995 -0.276 RESID 37 (E): CB 31.460 31.460 30.859 0.601 RESID 37 (E): H 8.455 8.455 8.699 -0.244 RESID 38 (D): N 120.395 120.395 122.097 -1.702 RESID 38 (D): HA 4.833 4.833 4.445 0.388 RESID 38 (D): C 173.920 173.920 174.651 -0.731 RESID 38 (D): CA 54.477 54.477 54.369 0.108 RESID 38 (D): CB 40.604 40.604 40.446 0.158 RESID 38 (D): H 9.602 9.602 8.126 1.476 RESID 39 (P): HA 4.680 4.680 4.654 0.026 RESID 39 (P): C 176.274 176.274 176.129 0.145 RESID 39 (P): CA 62.984 62.984 63.473 -0.489 RESID 39 (P): CB 34.400 34.400 33.218 1.182 RESID 40 (E): N 119.026 119.026 121.029 -2.003 RESID 40 (E): HA 4.728 4.728 4.655 0.073 RESID 40 (E): C 177.827 177.827 178.390 -0.563 RESID 40 (E): CA 53.970 53.970 53.992 -0.022 RESID 40 (E): CB 33.400 33.400 31.476 1.924 RESID 40 (E): H 9.178 9.178 8.834 0.344 RESID 41 (L): N 123.708 123.708 124.174 -0.466 RESID 41 (L): HA 3.894 3.894 4.261 -0.367 RESID 41 (L): C 178.730 178.730 177.446 1.284 RESID 41 (L): CA 58.407 58.407 57.507 0.900 RESID 41 (L): CB 41.653 41.653 41.623 0.030 RESID 41 (L): H 9.160 9.160 8.638 0.522 RESID 42 (S): N 110.500 110.500 112.268 -1.768 RESID 42 (S): HA 4.010 4.010 4.262 -0.252 RESID 42 (S): C 176.300 176.300 175.386 0.914 RESID 42 (S): CA 61.600 61.600 60.615 0.984 RESID 42 (S): CB 62.140 62.140 62.764 -0.624 RESID 42 (S): H 8.415 8.415 8.404 0.011 RESID 43 (D): N 119.770 119.770 121.113 -1.343 RESID 43 (D): HA 4.457 4.457 4.645 -0.188 RESID 43 (D): C 176.150 176.150 175.955 0.195 RESID 43 (D): CA 56.750 56.750 55.482 1.268 RESID 43 (D): CB 42.700 42.700 40.903 1.797 RESID 43 (D): H 7.690 7.690 8.005 -0.315 RESID 44 (W): N 118.500 118.500 120.780 -2.280 RESID 44 (W): HA 4.210 4.210 4.531 -0.321 RESID 44 (W): C 177.150 177.150 177.918 -0.768 RESID 44 (W): CA 59.387 59.387 58.345 1.042 RESID 44 (W): CB 30.310 30.310 30.755 -0.445 RESID 44 (W): H 7.464 7.464 7.403 0.061 RESID 45 (L): N 114.100 114.100 120.620 -6.520 RESID 45 (L): HA 4.175 4.175 4.037 0.138 RESID 45 (L): C 176.300 176.300 175.819 0.481 RESID 45 (L): CA 59.560 59.560 60.181 -0.620 RESID 45 (L): CB 39.220 39.220 39.365 -0.145 RESID 45 (L): H 7.550 7.550 8.244 -0.694 RESID 46 (P): HA 4.380 4.380 4.168 0.212 RESID 46 (P): C 176.799 176.799 176.987 -0.188 RESID 46 (P): CA 65.287 65.287 64.829 0.458 RESID 46 (P): CB 31.600 31.600 31.285 0.315 RESID 47 (Y): N 113.790 113.790 114.382 -0.592 RESID 47 (Y): HA 4.120 4.120 4.596 -0.476 RESID 47 (Y): C 175.730 175.730 177.593 -1.863 RESID 47 (Y): CA 59.200 59.200 57.239 1.961 RESID 47 (Y): CB 38.016 38.016 37.576 0.440 RESID 47 (Y): H 8.291 8.291 8.068 0.223 RESID 48 (Q): N 116.524 116.524 119.749 -3.225 RESID 48 (Q): HA 3.885 3.885 3.978 -0.093 RESID 48 (Q): C 174.381 174.381 175.877 -1.496 RESID 48 (Q): CA 59.826 59.826 59.184 0.642 RESID 48 (Q): CB 31.000 31.000 28.882 2.118 RESID 48 (Q): H 7.300 7.300 7.519 -0.219 RESID 49 (D): N 114.657 114.657 112.211 2.446 RESID 49 (D): HA 4.687 4.687 4.607 0.080 RESID 49 (D): C 176.307 176.307 175.761 0.546 RESID 49 (D): CA 51.735 51.735 53.884 -2.149 RESID 49 (D): CB 40.200 40.200 41.031 -0.831 RESID 49 (D): H 7.854 7.854 8.299 -0.445 RESID 50 (K): N 123.514 123.514 119.493 4.021 RESID 50 (K): HA 4.590 4.590 4.508 0.082 RESID 50 (K): C 172.964 172.964 174.826 -1.862 RESID 50 (K): CA 54.693 54.693 54.441 0.252 RESID 50 (K): CB 33.500 33.500 35.056 -1.556 RESID 50 (K): H 7.833 7.833 7.522 0.311 RESID 51 (Y): N 118.375 118.375 115.955 2.420 RESID 51 (Y): HA 6.055 6.055 5.705 0.350 RESID 51 (Y): C 175.875 175.875 176.340 -0.465 RESID 51 (Y): CA 56.421 56.421 56.482 -0.061 RESID 51 (Y): CB 42.477 42.477 40.555 1.922 RESID 51 (Y): H 7.745 7.745 8.177 -0.432 RESID 52 (V): N 112.527 112.527 115.153 -2.626 RESID 52 (V): HA 5.500 5.500 4.892 0.608 RESID 52 (V): C 173.910 173.910 174.153 -0.243 RESID 52 (V): CA 58.696 58.696 61.071 -2.375 RESID 52 (V): CB 36.492 36.492 35.193 1.299 RESID 52 (V): H 8.673 8.673 8.529 0.144 RESID 53 (L): N 124.294 124.294 124.630 -0.336 RESID 53 (L): HA 4.900 4.900 5.291 -0.391 RESID 53 (L): C 175.070 175.070 174.707 0.363 RESID 53 (L): CA 52.566 52.566 53.199 -0.633 RESID 53 (L): CB 45.230 45.230 46.395 -1.165 RESID 53 (L): H 9.137 9.137 9.226 -0.089 RESID 54 (V): N 127.850 127.850 126.902 0.948 RESID 54 (V): HA 4.510 4.510 4.730 -0.220 RESID 54 (V): C 174.030 174.030 174.248 -0.218 RESID 54 (V): CA 61.825 61.825 61.414 0.410 RESID 54 (V): CB 32.691 32.691 33.822 -1.131 RESID 54 (V): H 8.619 8.619 8.743 -0.124 RESID 55 (V): N 127.181 127.181 128.225 -1.044 RESID 55 (V): HA 5.085 5.085 4.905 0.180 RESID 55 (V): C 174.942 174.942 174.549 0.393 RESID 55 (V): CA 60.069 60.069 60.688 -0.619 RESID 55 (V): CB 33.222 33.222 32.745 0.477 RESID 55 (V): H 8.578 8.578 9.016 -0.438 RESID 56 (T): N 117.420 117.420 123.470 -6.050 RESID 56 (T): HA 5.590 5.590 5.033 0.557 RESID 56 (T): C 172.640 172.640 172.505 0.135 RESID 56 (T): CA 59.359 59.359 61.230 -1.871 RESID 56 (T): CB 70.715 70.715 70.491 0.224 RESID 56 (T): H 8.710 8.710 8.976 -0.266 RESID 57 (S): HA 5.250 5.250 5.037 0.213 RESID 57 (S): CA 57.730 57.730 56.412 1.318 RESID 57 (S): CB 64.500 64.500 64.445 0.055 RESID 57 (S): H 8.075 8.075 8.778 -0.703 RESID 58 (T): H 7.900 7.900 8.652 -0.752 RESID 59 (T): HA 4.900 4.900 4.075 0.825 RESID 59 (T): CA 61.200 61.200 66.028 -4.827 RESID 59 (T): CB 73.400 73.400 69.226 4.174 RESID 59 (T): H 9.230 9.230 7.612 1.618 RESID 60 (G): CA 46.500 46.500 45.422 1.078 RESID 61 (Q): HA 4.406 4.406 4.120 0.286 RESID 61 (Q): C 175.950 175.950 176.089 -0.139 RESID 61 (Q): CA 55.350 55.350 56.719 -1.369 RESID 61 (Q): CB 29.160 29.160 28.989 0.171 RESID 62 (G): N 108.420 108.420 105.784 2.636 RESID 62 (G): C 173.134 173.134 173.091 0.043 RESID 62 (G): CA 45.784 45.784 44.752 1.032 RESID 62 (G): H 8.073 8.073 7.399 0.674 RESID 63 (D): N 118.400 118.400 120.021 -1.621 RESID 63 (D): HA 4.780 4.780 4.820 -0.040 RESID 63 (D): CA 53.296 53.296 52.428 0.868 RESID 63 (D): CB 42.740 42.740 44.061 -1.321 RESID 63 (D): H 7.248 7.248 8.529 -1.281 RESID 64 (L): HA 4.400 4.400 4.609 -0.209 RESID 64 (L): CA 53.150 53.150 51.661 1.488 RESID 64 (L): CB 41.687 41.687 43.490 -1.803 RESID 64 (L): H 8.445 8.445 8.068 0.377 RESID 65 (P): HA 4.293 4.293 4.474 -0.181 RESID 65 (P): CA 62.344 62.344 62.578 -0.234 RESID 65 (P): CB 32.480 32.480 32.646 -0.166 RESID 66 (D): N 121.200 121.200 122.380 -1.180 RESID 66 (D): HA 4.260 4.260 4.377 -0.117 RESID 66 (D): CA 57.630 57.630 56.267 1.363 RESID 66 (D): CB 40.800 40.800 40.852 -0.053 RESID 66 (D): H 8.605 8.605 8.630 -0.025 RESID 67 (S): HA 4.292 4.292 4.344 -0.052 RESID 67 (S): C 175.650 175.650 175.322 0.328 RESID 67 (S): CA 60.500 60.500 60.721 -0.221 RESID 67 (S): CB 63.530 63.530 63.769 -0.239 RESID 68 (I): N 120.550 120.550 120.757 -0.207 RESID 68 (I): HA 5.110 5.110 4.455 0.655 RESID 68 (I): C 174.713 174.713 176.717 -2.004 RESID 68 (I): CA 60.400 60.400 60.937 -0.537 RESID 68 (I): CB 43.240 43.240 39.529 3.711 RESID 68 (I): H 7.870 7.870 7.547 0.323 RESID 69 (V): N 125.740 125.740 123.259 2.481 RESID 69 (V): HA 3.745 3.745 3.766 -0.021 RESID 69 (V): C 174.500 174.500 175.228 -0.728 RESID 69 (V): CA 68.550 68.550 69.233 -0.683 RESID 69 (V): CB 30.130 30.130 28.770 1.359 RESID 69 (V): H 7.428 7.428 8.476 -1.048 RESID 70 (P): HA 4.292 4.292 4.340 -0.048 RESID 70 (P): C 180.820 180.820 178.930 1.890 RESID 70 (P): CA 66.470 66.470 66.020 0.450 RESID 70 (P): CB 30.657 30.657 31.206 -0.549 RESID 71 (L): N 119.467 119.467 120.167 -0.700 RESID 71 (L): HA 3.845 3.845 3.988 -0.143 RESID 71 (L): C 176.489 176.489 178.054 -1.565 RESID 71 (L): CA 58.207 58.207 58.124 0.083 RESID 71 (L): CB 41.486 41.486 41.807 -0.321 RESID 71 (L): H 7.918 7.918 7.641 0.277 RESID 72 (F): N 119.361 119.361 119.306 0.055 RESID 72 (F): HA 3.145 3.145 3.300 -0.155 RESID 72 (F): C 175.968 175.968 177.140 -1.172 RESID 72 (F): CA 61.821 61.821 61.695 0.126 RESID 72 (F): CB 39.547 39.547 38.647 0.900 RESID 72 (F): H 7.903 7.903 8.695 -0.792 RESID 73 (Q): N 116.100 116.100 116.915 -0.815 RESID 73 (Q): HA 3.527 3.527 3.772 -0.245 RESID 73 (Q): C 177.871 177.871 178.707 -0.836 RESID 73 (Q): CA 58.140 58.140 58.837 -0.696 RESID 73 (Q): CB 28.147 28.147 28.119 0.028 RESID 73 (Q): H 9.042 9.042 8.688 0.354 RESID 74 (G): N 107.110 107.110 108.199 -1.089 RESID 74 (G): C 175.894 175.894 176.413 -0.519 RESID 74 (G): CA 47.280 47.280 46.765 0.515 RESID 74 (G): H 8.045 8.045 8.162 -0.117 RESID 75 (I): N 123.629 123.629 122.716 0.913 RESID 75 (I): HA 3.050 3.050 3.348 -0.298 RESID 75 (I): C 178.622 178.622 177.022 1.600 RESID 75 (I): CA 65.257 65.257 64.743 0.514 RESID 75 (I): CB 37.968 37.968 37.371 0.597 RESID 75 (I): H 8.174 8.174 8.089 0.085 RESID 76 (K): N 119.363 119.363 118.306 1.057 RESID 76 (K): HA 3.305 3.305 3.780 -0.475 RESID 76 (K): C 177.909 177.909 178.172 -0.263 RESID 76 (K): CA 59.705 59.705 59.161 0.544 RESID 76 (K): CB 32.350 32.350 31.957 0.393 RESID 76 (K): H 7.600 7.600 7.458 0.142 RESID 77 (D): N 115.190 115.190 117.682 -2.492 RESID 77 (D): HA 4.482 4.482 4.598 -0.116 RESID 77 (D): C 178.825 178.825 177.942 0.883 RESID 77 (D): CA 56.280 56.280 55.871 0.409 RESID 77 (D): CB 41.190 41.190 41.891 -0.701 RESID 77 (D): H 8.482 8.482 8.197 0.285 RESID 78 (S): N 112.576 112.576 115.914 -3.338 RESID 78 (S): HA 4.728 4.728 4.410 0.318 RESID 78 (S): C 174.556 174.556 175.005 -0.449 RESID 78 (S): CA 60.045 60.045 60.390 -0.345 RESID 78 (S): CB 64.643 64.643 64.042 0.601 RESID 78 (S): H 8.273 8.273 7.952 0.321 RESID 79 (L): N 120.833 120.833 120.596 0.237 RESID 79 (L): HA 4.815 4.815 4.441 0.374 RESID 79 (L): C 176.251 176.251 179.011 -2.760 RESID 79 (L): CA 53.960 53.960 56.456 -2.496 RESID 79 (L): CB 39.196 39.196 41.987 -2.791 RESID 79 (L): H 7.025 7.025 7.498 -0.473 RESID 80 (G): N 108.861 108.861 107.384 1.477 RESID 80 (G): C 173.623 173.623 173.584 0.039 RESID 80 (G): CA 46.229 46.229 46.671 -0.442 RESID 80 (G): H 7.499 7.499 8.142 -0.643 RESID 81 (F): N 121.441 121.441 119.968 1.473 RESID 81 (F): HA 5.060 5.060 4.992 0.068 RESID 81 (F): C 174.411 174.411 172.688 1.723 RESID 81 (F): CA 57.211 57.211 56.428 0.783 RESID 81 (F): CB 40.620 40.620 41.994 -1.374 RESID 81 (F): H 8.018 8.018 7.609 0.409 RESID 82 (Q): N 126.480 126.480 123.232 3.248 RESID 82 (Q): HA 4.890 4.890 4.607 0.283 RESID 82 (Q): C 172.700 172.700 173.540 -0.840 RESID 82 (Q): CA 54.177 54.177 51.956 2.221 RESID 82 (Q): CB 32.600 32.600 30.303 2.296 RESID 82 (Q): H 9.588 9.588 7.456 2.132 RESID 83 (P): HA 4.373 4.373 4.327 0.046 RESID 83 (P): C 178.163 178.163 176.670 1.493 RESID 83 (P): CA 63.691 63.691 64.075 -0.384 RESID 83 (P): CB 31.865 31.865 32.681 -0.816 RESID 84 (N): N 116.900 116.900 113.894 3.006 RESID 84 (N): HA 4.769 4.769 4.846 -0.077 RESID 84 (N): C 173.332 173.332 173.839 -0.507 RESID 84 (N): CA 52.560 52.560 52.581 -0.021 RESID 84 (N): CB 39.260 39.260 40.581 -1.321 RESID 84 (N): H 8.578 8.578 8.156 0.422 RESID 85 (L): N 124.380 124.380 122.907 1.473 RESID 85 (L): HA 4.046 4.046 4.282 -0.236 RESID 85 (L): C 175.880 175.880 175.871 0.009 RESID 85 (L): CA 55.842 55.842 54.950 0.892 RESID 85 (L): CB 42.300 42.300 43.122 -0.822 RESID 85 (L): H 7.240 7.240 7.627 -0.387 RESID 86 (R): N 128.715 128.715 124.281 4.434 RESID 86 (R): HA 5.794 5.794 5.260 0.534 RESID 86 (R): C 175.554 175.554 174.810 0.744 RESID 86 (R): CA 54.442 54.442 54.130 0.312 RESID 86 (R): CB 32.873 32.873 34.442 -1.569 RESID 86 (R): H 7.732 7.732 8.183 -0.451 RESID 87 (Y): N 117.420 117.420 121.244 -3.824 RESID 87 (Y): HA 6.765 6.765 5.591 1.174 RESID 87 (Y): C 172.931 172.931 173.207 -0.276 RESID 87 (Y): CA 55.261 55.261 56.388 -1.127 RESID 87 (Y): CB 44.938 44.938 42.097 2.841 RESID 87 (Y): H 8.783 8.783 8.391 0.392 RESID 88 (G): N 107.765 107.765 106.388 1.377 RESID 88 (G): C 172.621 172.621 170.947 1.674 RESID 88 (G): CA 43.861 43.861 42.513 1.348 RESID 88 (G): H 8.905 8.905 8.861 0.044 RESID 89 (V): N 118.180 118.180 117.892 0.288 RESID 89 (V): HA 5.001 5.001 4.860 0.141 RESID 89 (V): C 172.939 172.939 172.917 0.022 RESID 89 (V): CA 60.999 60.999 59.979 1.020 RESID 89 (V): CB 36.398 36.398 34.982 1.416 RESID 89 (V): H 7.499 7.499 8.055 -0.556 RESID 90 (I): N 125.000 125.000 126.054 -1.054 RESID 90 (I): HA 4.127 4.127 4.130 -0.003 RESID 90 (I): C 173.099 173.099 173.594 -0.495 RESID 90 (I): CA 60.488 60.488 59.941 0.547 RESID 90 (I): CB 40.398 40.398 40.326 0.072 RESID 90 (I): H 8.810 8.810 8.763 0.047 RESID 91 (A): N 129.036 129.036 129.640 -0.604 RESID 91 (A): HA 5.326 5.326 5.383 -0.057 RESID 91 (A): C 174.000 174.000 175.761 -1.761 RESID 91 (A): CA 49.000 49.000 49.730 -0.730 RESID 91 (A): CB 22.100 22.100 21.056 1.044 RESID 91 (A): H 9.253 9.253 8.875 0.378 RESID 92 (L): HA 4.931 4.931 5.085 -0.154 RESID 92 (L): C 177.366 177.366 176.280 1.086 RESID 92 (L): CA 54.917 54.917 54.216 0.701 RESID 92 (L): CB 43.400 43.400 46.307 -2.907 RESID 93 (G): N 110.663 110.663 108.192 2.471 RESID 93 (G): C 172.029 172.029 171.981 0.048 RESID 93 (G): CA 45.730 45.730 45.606 0.124 RESID 93 (G): H 8.687 8.687 8.950 -0.263 RESID 94 (D): N 119.304 119.304 119.810 -0.506 RESID 94 (D): HA 5.260 5.260 5.013 0.247 RESID 94 (D): C 176.978 176.978 177.543 -0.565 RESID 94 (D): CA 53.607 53.607 52.534 1.073 RESID 94 (D): CB 43.000 43.000 41.516 1.484 RESID 94 (D): H 8.129 8.129 8.688 -0.559 RESID 95 (S): N 123.897 123.897 123.340 0.557 RESID 95 (S): HA 3.895 3.895 4.278 -0.383 RESID 95 (S): C 175.243 175.243 175.494 -0.251 RESID 95 (S): CA 60.183 60.183 59.907 0.276 RESID 95 (S): CB 61.700 61.700 62.584 -0.883 RESID 95 (S): H 8.878 8.878 8.878 -0.000 RESID 96 (S): N 119.248 119.248 116.847 2.401 RESID 96 (S): HA 4.209 4.209 4.232 -0.023 RESID 96 (S): C 173.900 173.900 175.057 -1.157 RESID 96 (S): CA 60.197 60.197 59.742 0.455 RESID 96 (S): CB 63.000 63.000 63.451 -0.451 RESID 96 (S): H 9.124 9.124 8.229 0.895 RESID 97 (Y): N 120.889 120.889 120.818 0.071 RESID 97 (Y): HA 4.888 4.888 4.463 0.425 RESID 97 (Y): C 175.972 175.972 177.549 -1.577 RESID 97 (Y): CA 55.750 55.750 58.597 -2.847 RESID 97 (Y): CB 39.820 39.820 38.835 0.985 RESID 97 (Y): H 7.664 7.664 7.779 -0.115 RESID 98 (V): N 116.952 116.952 122.426 -5.474 RESID 98 (V): HA 4.060 4.060 3.819 0.241 RESID 98 (V): C 175.969 175.969 176.519 -0.550 RESID 98 (V): CA 62.840 62.840 65.236 -2.396 RESID 98 (V): CB 32.600 32.600 31.678 0.922 RESID 98 (V): H 7.970 7.970 8.623 -0.653 RESID 99 (N): N 118.156 118.156 117.659 0.497 RESID 99 (N): HA 4.511 4.511 4.914 -0.403 RESID 99 (N): C 174.329 174.329 175.819 -1.490 RESID 99 (N): CA 53.031 53.031 53.011 0.020 RESID 99 (N): CB 37.238 37.238 38.828 -1.590 RESID 99 (N): H 8.296 8.296 8.181 0.115 RESID 100 (F): N 118.649 118.649 119.871 -1.222 RESID 100 (F): HA 4.415 4.415 4.005 0.410 RESID 100 (F): C 174.400 174.400 175.219 -0.819 RESID 100 (F): CA 58.190 58.190 61.919 -3.729 RESID 100 (F): CB 39.679 39.679 37.892 1.788 RESID 100 (F): H 7.855 7.855 7.897 -0.042 RESID 101 (C): HA 3.585 3.585 4.227 -0.642 RESID 101 (C): CA 62.740 62.740 57.416 5.324 RESID 101 (C): CB 26.000 26.000 27.150 -1.150 RESID 101 (C): H 9.240 9.240 7.929 1.311 RESID 102 (N): HA 4.220 4.220 4.312 -0.092 RESID 102 (N): CA 57.200 57.200 56.241 0.959 RESID 102 (N): CB 38.600 38.600 38.637 -0.037 RESID 102 (N): H 8.300 8.300 8.647 -0.347 RESID 103 (G): C 175.690 175.690 175.829 -0.139 RESID 103 (G): CA 47.350 47.350 47.142 0.208 RESID 104 (G): N 106.150 106.150 108.737 -2.587 RESID 104 (G): C 174.570 174.570 176.053 -1.483 RESID 104 (G): CA 47.350 47.350 45.711 1.639 RESID 104 (G): H 7.108 7.108 7.702 -0.594 RESID 105 (K): N 120.732 120.732 122.573 -1.841 RESID 105 (K): HA 3.937 3.937 3.965 -0.028 RESID 105 (K): C 179.706 179.706 178.888 0.818 RESID 105 (K): CA 60.308 60.308 59.868 0.440 RESID 105 (K): CB 31.797 31.797 32.131 -0.334 RESID 105 (K): H 7.708 7.708 7.496 0.212 RESID 106 (Q): N 119.087 119.087 117.513 1.574 RESID 106 (Q): HA 4.142 4.142 4.172 -0.030 RESID 106 (Q): C 179.418 179.418 178.420 0.998 RESID 106 (Q): CA 58.875 58.875 58.510 0.365 RESID 106 (Q): CB 28.759 28.759 28.290 0.469 RESID 106 (Q): H 8.738 8.738 8.708 0.030 RESID 107 (F): N 123.088 123.088 119.720 3.368 RESID 107 (F): HA 4.250 4.250 4.343 -0.093 RESID 107 (F): C 178.403 178.403 177.776 0.627 RESID 107 (F): CA 62.185 62.185 61.805 0.380 RESID 107 (F): CB 39.451 39.451 38.908 0.543 RESID 107 (F): H 7.922 7.922 7.967 -0.045 RESID 108 (D): N 117.118 117.118 120.990 -3.872 RESID 108 (D): HA 4.374 4.374 4.592 -0.218 RESID 108 (D): C 176.973 176.973 178.088 -1.115 RESID 108 (D): CA 58.429 58.429 57.638 0.791 RESID 108 (D): CB 44.123 44.123 41.181 2.942 RESID 108 (D): H 8.305 8.305 8.084 0.221 RESID 109 (A): N 118.590 118.590 122.670 -4.080 RESID 109 (A): HA 4.050 4.050 4.087 -0.037 RESID 109 (A): C 180.430 180.430 179.970 0.460 RESID 109 (A): CA 55.196 55.196 54.932 0.264 RESID 109 (A): CB 18.107 18.107 18.326 -0.219 RESID 109 (A): H 8.332 8.332 7.913 0.419 RESID 110 (L): N 120.402 120.402 119.864 0.538 RESID 110 (L): HA 4.085 4.085 4.023 0.062 RESID 110 (L): C 177.801 177.801 179.012 -1.211 RESID 110 (L): CA 57.640 57.640 57.608 0.032 RESID 110 (L): CB 41.756 41.756 41.012 0.744 RESID 110 (L): H 7.868 7.868 7.637 0.231 RESID 111 (L): N 116.945 116.945 116.840 0.105 RESID 111 (L): HA 3.718 3.718 3.829 -0.111 RESID 111 (L): C 179.838 179.838 179.320 0.518 RESID 111 (L): CA 57.965 57.965 57.648 0.318 RESID 111 (L): CB 38.860 38.860 41.450 -2.590 RESID 111 (L): H 7.704 7.704 7.337 0.367 RESID 112 (Q): N 118.484 118.484 115.736 2.748 RESID 112 (Q): HA 4.141 4.141 4.190 -0.049 RESID 112 (Q): C 181.218 181.218 177.679 3.539 RESID 112 (Q): CA 58.966 58.966 56.522 2.444 RESID 112 (Q): CB 29.260 29.260 27.804 1.456 RESID 112 (Q): H 8.441 8.441 7.774 0.667 RESID 113 (E): N 122.905 122.905 116.937 5.968 RESID 113 (E): HA 4.181 4.181 4.217 -0.036 RESID 113 (E): C 178.001 178.001 177.017 0.984 RESID 113 (E): CA 58.985 58.985 57.345 1.640 RESID 113 (E): CB 29.270 29.270 29.570 -0.300 RESID 113 (E): H 8.305 8.305 7.844 0.461 RESID 114 (Q): N 117.332 117.332 118.052 -0.720 RESID 114 (Q): HA 4.595 4.595 4.332 0.263 RESID 114 (Q): C 174.538 174.538 176.688 -2.150 RESID 114 (Q): CA 56.417 56.417 57.189 -0.772 RESID 114 (Q): CB 25.830 25.830 30.749 -4.919 RESID 114 (Q): H 7.520 7.520 7.448 0.072 RESID 115 (S): N 109.100 109.100 109.562 -0.462 RESID 115 (S): HA 4.200 4.200 4.506 -0.306 RESID 115 (S): C 172.302 172.302 173.553 -1.251 RESID 115 (S): CA 60.400 60.400 58.399 2.001 RESID 115 (S): CB 61.325 61.325 65.968 -4.643 RESID 115 (S): H 7.950 7.950 7.934 0.016 RESID 116 (A): N 121.059 121.059 125.742 -4.683 RESID 116 (A): HA 4.794 4.794 4.287 0.507 RESID 116 (A): C 176.774 176.774 175.792 0.982 RESID 116 (A): CA 51.690 51.690 51.918 -0.228 RESID 116 (A): CB 21.365 21.365 20.751 0.614 RESID 116 (A): H 7.813 7.813 7.908 -0.095 RESID 117 (Q): N 118.000 118.000 118.002 -0.002 RESID 117 (Q): HA 4.618 4.618 4.668 -0.050 RESID 117 (Q): C 173.769 173.769 175.309 -1.540 RESID 117 (Q): CA 54.556 54.556 54.513 0.043 RESID 117 (Q): CB 30.735 30.735 31.077 -0.342 RESID 117 (Q): H 8.591 8.591 8.385 0.206 RESID 118 (R): N 127.947 127.947 121.740 6.207 RESID 118 (R): HA 3.308 3.308 5.034 -1.726 RESID 118 (R): C 176.758 176.758 175.500 1.258 RESID 118 (R): CA 56.186 56.186 54.659 1.527 RESID 118 (R): CB 30.310 30.310 32.021 -1.711 RESID 118 (R): H 8.659 8.659 8.627 0.032 RESID 119 (V): N 131.939 131.939 124.575 7.364 RESID 119 (V): HA 4.113 4.113 4.258 -0.145 RESID 119 (V): C 176.775 176.775 175.728 1.047 RESID 119 (V): CA 62.174 62.174 60.888 1.286 RESID 119 (V): CB 32.394 32.394 33.571 -1.177 RESID 119 (V): H 9.520 9.520 8.835 0.685 RESID 120 (G): N 116.074 116.074 106.917 9.157 RESID 120 (G): C 172.757 172.757 174.500 -1.743 RESID 120 (G): CA 43.898 43.898 44.887 -0.989 RESID 120 (G): H 8.755 8.755 8.161 0.594 RESID 121 (E): N 118.754 118.754 122.771 -4.017 RESID 121 (E): HA 4.666 4.666 4.316 0.350 RESID 121 (E): C 177.419 177.419 177.366 0.053 RESID 121 (E): CA 54.491 54.491 56.621 -2.130 RESID 121 (E): CB 31.498 31.498 30.370 1.127 RESID 121 (E): H 8.594 8.594 8.515 0.079 RESID 122 (M): N 122.642 122.642 119.493 3.149 RESID 122 (M): HA 4.415 4.415 4.820 -0.405 RESID 122 (M): C 175.351 175.351 175.562 -0.211 RESID 122 (M): CA 57.024 57.024 54.785 2.239 RESID 122 (M): CB 34.210 34.210 33.176 1.034 RESID 122 (M): H 8.892 8.892 8.515 0.377 RESID 123 (L): N 129.535 129.535 122.820 6.715 RESID 123 (L): HA 4.350 4.350 4.442 -0.092 RESID 123 (L): C 173.124 173.124 174.191 -1.067 RESID 123 (L): CA 53.739 53.739 53.393 0.346 RESID 123 (L): CB 41.078 41.078 42.819 -1.741 RESID 123 (L): H 7.868 7.868 7.674 0.194 RESID 124 (L): N 127.120 127.120 125.880 1.240 RESID 124 (L): HA 5.055 5.055 4.741 0.314 RESID 124 (L): C 176.379 176.379 176.136 0.243 RESID 124 (L): CA 53.550 53.550 53.173 0.377 RESID 124 (L): CB 41.378 41.378 42.857 -1.479 RESID 124 (L): H 8.346 8.346 8.202 0.144 RESID 125 (I): N 124.337 124.337 125.607 -1.270 RESID 125 (I): HA 4.180 4.180 4.318 -0.138 RESID 125 (I): C 174.303 174.303 174.747 -0.444 RESID 125 (I): CA 61.100 61.100 60.908 0.192 RESID 125 (I): CB 39.943 39.943 40.457 -0.514 RESID 125 (I): H 8.974 8.974 8.796 0.178 RESID 126 (D): N 127.113 127.113 127.777 -0.664 RESID 126 (D): HA 5.115 5.115 5.589 -0.474 RESID 126 (D): C 176.766 176.766 176.667 0.099 RESID 126 (D): CA 51.847 51.847 51.606 0.241 RESID 126 (D): CB 41.100 41.100 40.123 0.977 RESID 126 (D): H 9.397 9.397 8.866 0.531 RESID 127 (A): N 131.178 131.178 128.409 2.769 RESID 127 (A): HA 4.316 4.316 4.437 -0.121 RESID 127 (A): C 178.530 178.530 178.752 -0.222 RESID 127 (A): CA 53.847 53.847 54.179 -0.332 RESID 127 (A): CB 18.792 18.792 18.773 0.019 RESID 127 (A): H 9.696 9.696 8.925 0.771 RESID 128 (S): N 112.064 112.064 112.721 -0.657 RESID 128 (S): HA 4.224 4.224 4.238 -0.014 RESID 128 (S): C 175.000 175.000 175.754 -0.754 RESID 128 (S): CA 61.246 61.246 60.785 0.461 RESID 128 (S): CB 63.310 63.310 63.416 -0.106 RESID 128 (S): H 8.373 8.373 8.248 0.125 RESID 129 (E): N 119.468 119.468 118.234 1.234 RESID 129 (E): HA 4.400 4.400 4.451 -0.051 RESID 129 (E): C 175.947 175.947 175.909 0.038 RESID 129 (E): CA 56.415 56.415 56.850 -0.435 RESID 129 (E): CB 31.730 31.730 32.112 -0.383 RESID 129 (E): H 7.267 7.267 7.732 -0.465 RESID 130 (N): N 115.968 115.968 118.544 -2.576 RESID 130 (N): HA 5.166 5.166 5.118 0.048 RESID 130 (N): C 172.000 172.000 173.931 -1.931 RESID 130 (N): CA 50.223 50.223 50.837 -0.614 RESID 130 (N): CB 39.666 39.666 40.131 -0.465 RESID 130 (N): H 8.072 8.072 8.278 -0.206 RESID 131 (P): HA 4.550 4.550 4.535 0.015 RESID 131 (P): C 176.400 176.400 176.143 0.257 RESID 131 (P): CA 63.500 63.500 63.752 -0.252 RESID 131 (P): CB 32.300 32.300 31.840 0.460 RESID 132 (E): N 119.000 119.000 119.119 -0.119 RESID 132 (E): HA 5.020 5.020 4.875 0.145 RESID 132 (E): C 174.200 174.200 175.117 -0.917 RESID 132 (E): CA 53.000 53.000 53.030 -0.030 RESID 132 (E): CB 29.700 29.700 29.401 0.299 RESID 132 (E): H 7.690 7.690 8.170 -0.480 RESID 133 (P): HA 4.000 4.000 4.233 -0.233 RESID 133 (P): C 177.391 177.391 178.190 -0.799 RESID 133 (P): CA 65.469 65.469 65.325 0.144 RESID 133 (P): CB 32.145 32.145 31.972 0.173 RESID 134 (E): N 122.846 122.846 118.015 4.831 RESID 134 (E): HA 5.220 5.220 4.270 0.950 RESID 134 (E): C 178.385 178.385 178.631 -0.246 RESID 134 (E): CA 57.592 57.592 59.345 -1.753 RESID 134 (E): CB 26.590 26.590 28.199 -1.609 RESID 134 (E): H 10.707 10.707 8.913 1.794 RESID 135 (T): N 113.016 113.016 111.361 1.655 RESID 135 (T): HA 4.182 4.182 4.264 -0.082 RESID 135 (T): C 176.460 176.460 175.579 0.881 RESID 135 (T): CA 64.752 64.752 64.923 -0.171 RESID 135 (T): CB 69.248 69.248 68.821 0.427 RESID 135 (T): H 8.168 8.168 7.924 0.244 RESID 136 (E): N 118.978 118.978 121.504 -2.526 RESID 136 (E): HA 4.564 4.564 4.557 0.007 RESID 136 (E): C 178.370 178.370 178.624 -0.254 RESID 136 (E): CA 56.913 56.913 57.766 -0.853 RESID 136 (E): CB 32.100 32.100 30.820 1.280 RESID 136 (E): H 7.680 7.680 7.733 -0.053 RESID 137 (S): N 116.501 116.501 116.095 0.406 RESID 137 (S): HA 4.033 4.033 4.263 -0.230 RESID 137 (S): C 175.670 175.670 176.701 -1.031 RESID 137 (S): CA 62.330 62.330 61.928 0.402 RESID 137 (S): CB 61.380 61.380 63.115 -1.735 RESID 137 (S): H 8.824 8.824 8.595 0.229 RESID 138 (N): N 123.517 123.517 121.310 2.207 RESID 138 (N): HA 4.591 4.591 4.760 -0.169 RESID 138 (N): C 175.700 175.700 175.434 0.266 RESID 138 (N): CA 57.486 57.486 56.835 0.651 RESID 138 (N): CB 34.253 34.253 35.963 -1.710 RESID 138 (N): H 8.564 8.564 8.337 0.227 RESID 139 (P): HA 4.455 4.455 4.417 0.038 RESID 139 (P): C 180.033 180.033 178.560 1.473 RESID 139 (P): CA 65.610 65.610 65.415 0.195 RESID 139 (P): CB 30.536 30.536 31.360 -0.824 RESID 140 (W): N 119.700 119.700 121.907 -2.207 RESID 140 (W): HA 4.333 4.333 4.458 -0.125 RESID 140 (W): C 179.195 179.195 178.121 1.074 RESID 140 (W): CA 62.180 62.180 61.870 0.311 RESID 140 (W): CB 30.751 30.751 29.482 1.269 RESID 140 (W): H 7.057 7.057 7.592 -0.535 RESID 141 (V): N 122.879 122.879 119.125 3.754 RESID 141 (V): HA 3.736 3.736 3.730 0.006 RESID 141 (V): C 177.416 177.416 178.512 -1.096 RESID 141 (V): CA 66.716 66.716 66.796 -0.080 RESID 141 (V): CB 31.432 31.432 31.360 0.072 RESID 141 (V): H 9.629 9.629 8.657 0.972 RESID 142 (E): N 119.965 119.965 120.030 -0.065 RESID 142 (E): HA 3.732 3.732 3.884 -0.152 RESID 142 (E): C 178.800 178.800 178.269 0.531 RESID 142 (E): CA 59.332 59.332 59.929 -0.597 RESID 142 (E): CB 29.560 29.560 29.788 -0.228 RESID 142 (E): H 8.551 8.551 8.238 0.313 RESID 143 (H): N 115.364 115.364 118.952 -3.588 RESID 143 (H): HA 4.290 4.290 4.199 0.091 RESID 143 (H): C 177.840 177.840 176.936 0.904 RESID 143 (H): CA 59.363 59.363 59.359 0.004 RESID 143 (H): CB 29.362 29.362 30.238 -0.876 RESID 143 (H): H 7.380 7.380 7.967 -0.587 RESID 144 (W): N 126.680 126.680 121.681 4.999 RESID 144 (W): HA 3.334 3.334 3.863 -0.529 RESID 144 (W): C 178.200 178.200 178.384 -0.184 RESID 144 (W): CA 62.960 62.960 60.593 2.367 RESID 144 (W): CB 28.525 28.525 28.293 0.233 RESID 144 (W): H 9.215 9.215 8.617 0.598 RESID 145 (G): N 100.130 100.130 105.590 -5.460 RESID 145 (G): C 177.391 177.391 175.623 1.768 RESID 145 (G): CA 46.760 46.760 47.245 -0.485 RESID 145 (G): H 8.834 8.834 8.554 0.280 RESID 146 (T): N 110.831 110.831 114.075 -3.244 RESID 146 (T): HA 4.319 4.319 4.049 0.270 RESID 146 (T): C 175.574 175.574 175.367 0.207 RESID 146 (T): CA 63.260 63.260 63.959 -0.699 RESID 146 (T): CB 69.660 69.660 68.179 1.481 RESID 146 (T): H 7.594 7.594 7.501 0.093 RESID 147 (L): N 120.678 120.678 120.145 0.533 RESID 147 (L): HA 4.058 4.058 4.098 -0.040 RESID 147 (L): C 177.176 177.176 176.483 0.693 RESID 147 (L): CA 54.314 54.314 55.150 -0.836 RESID 147 (L): CB 41.228 41.228 41.496 -0.268 RESID 147 (L): H 7.458 7.458 7.354 0.104 RESID 148 (L): N 117.062 117.062 118.749 -1.687 RESID 148 (L): HA 3.718 3.718 3.414 0.304 RESID 148 (L): C 175.570 175.570 176.536 -0.966 RESID 148 (L): CA 53.951 53.951 54.506 -0.555 RESID 148 (L): CB 39.600 39.600 40.279 -0.679 RESID 148 (L): H 6.482 6.482 6.846 -0.364 N HA C CA CB H RESID 3 (E): 0.457 -0.246 -0.999 0.658 -1.104 0.102 RESID 4 (I): -4.593 0.292 0.509 -0.291 3.372 -0.362 RESID 5 (G): 4.595 ----- -1.648 0.339 ----- 0.381 RESID 6 (I): 0.789 0.135 -0.557 -0.678 -1.752 -0.114 RESID 7 (F): -0.256 -0.526 -0.171 1.764 0.487 -0.603 RESID 8 (V): 2.767 -0.091 -0.433 1.193 0.182 0.543 RESID 9 (G): -2.207 ----- 0.699 0.568 ----- 0.324 RESID 12 (Y): ----- 0.612 0.759 -1.316 2.782 ----- RESID 13 (G): 4.644 ----- 1.155 0.760 ----- 0.264 RESID 17 (L): ----- 0.520 2.324 0.479 0.854 ----- RESID 18 (V): -2.571 -0.286 0.445 0.663 0.426 -0.527 RESID 19 (A): -0.083 -0.136 -1.291 -0.093 1.937 0.159 RESID 20 (E): 0.625 -0.005 1.547 0.620 -0.071 0.677 RESID 21 (E): 1.668 -0.026 0.572 0.106 0.212 0.743 RESID 22 (A): -1.534 -0.006 -0.610 -0.970 -0.454 -0.457 RESID 23 (E): -0.395 -0.609 0.037 0.451 -0.645 -0.025 RESID 24 (A): 0.385 -0.077 1.094 0.431 -0.563 -0.189 RESID 25 (I): 0.892 -0.051 0.490 -0.821 0.831 -0.705 RESID 26 (L): -1.483 0.046 0.130 -0.509 -0.139 -0.065 RESID 27 (T): 2.140 0.207 2.887 -0.467 0.054 0.280 RESID 28 (A): 4.215 0.027 -0.143 0.866 -0.592 0.074 RESID 29 (Q): -1.054 -0.011 -0.391 -0.325 -0.164 -0.945 RESID 30 (G): 0.562 ----- 0.915 -0.029 ----- 0.335 RESID 31 (H): 1.171 -0.000 0.688 1.219 0.626 -0.277 RESID 32 (K): 0.245 0.087 -0.063 -0.015 0.423 -0.099 RESID 33 (A): -0.262 0.081 -0.616 -0.127 0.167 0.627 RESID 34 (T): 0.865 -0.252 -1.371 0.359 -0.752 -1.092 RESID 35 (V): 3.804 -0.218 -0.444 0.216 -0.346 0.081 RESID 36 (F): 0.812 -0.165 -0.032 1.006 -0.254 0.010 RESID 37 (E): -0.231 -0.067 -0.448 -0.276 0.601 -0.244 RESID 38 (D): -1.702 0.388 -0.731 0.108 0.158 1.476 RESID 39 (P): ----- 0.026 0.145 -0.489 1.182 ----- RESID 40 (E): -2.003 0.073 -0.563 -0.022 1.924 0.344 RESID 41 (L): -0.466 -0.367 1.284 0.900 0.030 0.522 RESID 42 (S): -1.768 -0.252 0.914 0.984 -0.624 0.011 RESID 43 (D): -1.343 -0.188 0.195 1.268 1.797 -0.315 RESID 44 (W): -2.280 -0.321 -0.768 1.042 -0.445 0.061 RESID 45 (L): -6.520 0.138 0.481 -0.620 -0.145 -0.694 RESID 46 (P): ----- 0.212 -0.188 0.458 0.315 ----- RESID 47 (Y): -0.592 -0.476 -1.863 1.961 0.440 0.223 RESID 48 (Q): -3.225 -0.093 -1.496 0.642 2.118 -0.219 RESID 49 (D): 2.446 0.080 0.546 -2.149 -0.831 -0.445 RESID 50 (K): 4.021 0.082 -1.862 0.252 -1.556 0.311 RESID 51 (Y): 2.420 0.350 -0.465 -0.061 1.922 -0.432 RESID 52 (V): -2.626 0.608 -0.243 -2.375 1.299 0.144 RESID 53 (L): -0.336 -0.391 0.363 -0.633 -1.165 -0.089 RESID 54 (V): 0.948 -0.220 -0.218 0.410 -1.131 -0.124 RESID 55 (V): -1.044 0.180 0.393 -0.619 0.477 -0.438 RESID 56 (T): -6.050 0.557 0.135 -1.871 0.224 -0.266 RESID 57 (S): ----- 0.213 ----- 1.318 0.055 -0.703 RESID 58 (T): ----- ----- ----- ----- ----- -0.752 RESID 59 (T): ----- 0.825 ----- -4.827 4.174 1.618 RESID 60 (G): ----- ----- ----- 1.078 ----- ----- RESID 61 (Q): ----- 0.286 -0.139 -1.369 0.171 ----- RESID 62 (G): 2.636 ----- 0.043 1.032 ----- 0.674 RESID 63 (D): -1.621 -0.040 ----- 0.868 -1.321 -1.281 RESID 64 (L): ----- -0.209 ----- 1.488 -1.803 0.377 RESID 65 (P): ----- -0.181 ----- -0.234 -0.166 ----- RESID 66 (D): -1.180 -0.117 ----- 1.363 -0.053 -0.025 RESID 67 (S): ----- -0.052 0.328 -0.221 -0.239 ----- RESID 68 (I): -0.207 0.655 -2.004 -0.537 3.711 0.323 RESID 69 (V): 2.481 -0.021 -0.728 -0.683 1.359 -1.048 RESID 70 (P): ----- -0.048 1.890 0.450 -0.549 ----- RESID 71 (L): -0.700 -0.143 -1.565 0.083 -0.321 0.277 RESID 72 (F): 0.055 -0.155 -1.172 0.126 0.900 -0.792 RESID 73 (Q): -0.815 -0.245 -0.836 -0.696 0.028 0.354 RESID 74 (G): -1.089 ----- -0.519 0.515 ----- -0.117 RESID 75 (I): 0.913 -0.298 1.600 0.514 0.597 0.085 RESID 76 (K): 1.057 -0.475 -0.263 0.544 0.393 0.142 RESID 77 (D): -2.492 -0.116 0.883 0.409 -0.701 0.285 RESID 78 (S): -3.338 0.318 -0.449 -0.345 0.601 0.321 RESID 79 (L): 0.237 0.374 -2.760 -2.496 -2.791 -0.473 RESID 80 (G): 1.477 ----- 0.039 -0.442 ----- -0.643 RESID 81 (F): 1.473 0.068 1.723 0.783 -1.374 0.409 RESID 82 (Q): 3.248 0.283 -0.840 2.221 2.296 2.132 RESID 83 (P): ----- 0.046 1.493 -0.384 -0.816 ----- RESID 84 (N): 3.006 -0.077 -0.507 -0.021 -1.321 0.422 RESID 85 (L): 1.473 -0.236 0.009 0.892 -0.822 -0.387 RESID 86 (R): 4.434 0.534 0.744 0.312 -1.569 -0.451 RESID 87 (Y): -3.824 1.174 -0.276 -1.127 2.841 0.392 RESID 88 (G): 1.377 ----- 1.674 1.348 ----- 0.044 RESID 89 (V): 0.288 0.141 0.022 1.020 1.416 -0.556 RESID 90 (I): -1.054 -0.003 -0.495 0.547 0.072 0.047 RESID 91 (A): -0.604 -0.057 -1.761 -0.730 1.044 0.378 RESID 92 (L): ----- -0.154 1.086 0.701 -2.907 ----- RESID 93 (G): 2.471 ----- 0.048 0.124 ----- -0.263 RESID 94 (D): -0.506 0.247 -0.565 1.073 1.484 -0.559 RESID 95 (S): 0.557 -0.383 -0.251 0.276 -0.883 -0.000 RESID 96 (S): 2.401 -0.023 -1.157 0.455 -0.451 0.895 RESID 97 (Y): 0.071 0.425 -1.577 -2.847 0.985 -0.115 RESID 98 (V): -5.474 0.241 -0.550 -2.396 0.922 -0.653 RESID 99 (N): 0.497 -0.403 -1.490 0.020 -1.590 0.115 RESID 100 (F): -1.222 0.410 -0.819 -3.729 1.788 -0.042 RESID 101 (C): ----- -0.642 ----- 5.324 -1.150 1.311 RESID 102 (N): ----- -0.092 ----- 0.959 -0.037 -0.347 RESID 103 (G): ----- ----- -0.139 0.208 ----- ----- RESID 104 (G): -2.587 ----- -1.483 1.639 ----- -0.594 RESID 105 (K): -1.841 -0.028 0.818 0.440 -0.334 0.212 RESID 106 (Q): 1.574 -0.030 0.998 0.365 0.469 0.030 RESID 107 (F): 3.368 -0.093 0.627 0.380 0.543 -0.045 RESID 108 (D): -3.872 -0.218 -1.115 0.791 2.942 0.221 RESID 109 (A): -4.080 -0.037 0.460 0.264 -0.219 0.419 RESID 110 (L): 0.538 0.062 -1.211 0.032 0.744 0.231 RESID 111 (L): 0.105 -0.111 0.518 0.318 -2.590 0.367 RESID 112 (Q): 2.748 -0.049 3.539 2.444 1.456 0.667 RESID 113 (E): 5.968 -0.036 0.984 1.640 -0.300 0.461 RESID 114 (Q): -0.720 0.263 -2.150 -0.772 -4.919 0.072 RESID 115 (S): -0.462 -0.306 -1.251 2.001 -4.643 0.016 RESID 116 (A): -4.683 0.507 0.982 -0.228 0.614 -0.095 RESID 117 (Q): -0.002 -0.050 -1.540 0.043 -0.342 0.206 RESID 118 (R): 6.207 -1.726 1.258 1.527 -1.711 0.032 RESID 119 (V): 7.364 -0.145 1.047 1.286 -1.177 0.685 RESID 120 (G): 9.157 ----- -1.743 -0.989 ----- 0.594 RESID 121 (E): -4.017 0.350 0.053 -2.130 1.127 0.079 RESID 122 (M): 3.149 -0.405 -0.211 2.239 1.034 0.377 RESID 123 (L): 6.715 -0.092 -1.067 0.346 -1.741 0.194 RESID 124 (L): 1.240 0.314 0.243 0.377 -1.479 0.144 RESID 125 (I): -1.270 -0.138 -0.444 0.192 -0.514 0.178 RESID 126 (D): -0.664 -0.474 0.099 0.241 0.977 0.531 RESID 127 (A): 2.769 -0.121 -0.222 -0.332 0.019 0.771 RESID 128 (S): -0.657 -0.014 -0.754 0.461 -0.106 0.125 RESID 129 (E): 1.234 -0.051 0.038 -0.435 -0.383 -0.465 RESID 130 (N): -2.576 0.048 -1.931 -0.614 -0.465 -0.206 RESID 131 (P): ----- 0.015 0.257 -0.252 0.460 ----- RESID 132 (E): -0.119 0.145 -0.917 -0.030 0.299 -0.480 RESID 133 (P): ----- -0.233 -0.799 0.144 0.173 ----- RESID 134 (E): 4.831 0.950 -0.246 -1.753 -1.609 1.794 RESID 135 (T): 1.655 -0.082 0.881 -0.171 0.427 0.244 RESID 136 (E): -2.526 0.007 -0.254 -0.853 1.280 -0.053 RESID 137 (S): 0.406 -0.230 -1.031 0.402 -1.735 0.229 RESID 138 (N): 2.207 -0.169 0.266 0.651 -1.710 0.227 RESID 139 (P): ----- 0.038 1.473 0.195 -0.824 ----- RESID 140 (W): -2.207 -0.125 1.074 0.311 1.269 -0.535 RESID 141 (V): 3.754 0.006 -1.096 -0.080 0.072 0.972 RESID 142 (E): -0.065 -0.152 0.531 -0.597 -0.228 0.313 RESID 143 (H): -3.588 0.091 0.904 0.004 -0.876 -0.587 RESID 144 (W): 4.999 -0.529 -0.184 2.367 0.233 0.598 RESID 145 (G): -5.460 ----- 1.768 -0.485 ----- 0.280 RESID 146 (T): -3.244 0.270 0.207 -0.699 1.481 0.093 RESID 147 (L): 0.533 -0.040 0.693 -0.836 -0.268 0.104 RESID 148 (L): -1.687 0.304 -0.966 -0.555 -0.679 -0.364 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 120 Average Difference: -0.217 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 154 Average Difference: -0.011 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 132 Average Difference: 0.092 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 141 Average Difference: -0.117 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 127 Average Difference: -0.025 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 126 Average Difference: -0.067 +/- 0.546 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.229 4.229 4.850 -0.621 RESID 2 (A): C 173.315 173.315 175.298 -1.983 RESID 2 (A): CA 51.580 51.580 52.166 -0.586 RESID 2 (A): CB 20.223 20.223 22.093 -1.870 RESID 3 (E): N 121.874 121.874 120.830 1.044 RESID 3 (E): HA 5.274 5.274 5.471 -0.197 RESID 3 (E): C 174.545 174.545 175.115 -0.570 RESID 3 (E): CA 55.850 55.850 55.220 0.630 RESID 3 (E): CB 31.720 31.720 32.508 -0.788 RESID 3 (E): H 8.696 8.696 8.621 0.075 RESID 4 (I): N 120.672 120.672 125.229 -4.557 RESID 4 (I): HA 5.109 5.109 4.829 0.280 RESID 4 (I): C 175.463 175.463 175.034 0.429 RESID 4 (I): CA 59.833 59.833 60.123 -0.290 RESID 4 (I): CB 43.670 43.670 40.003 3.667 RESID 4 (I): H 8.860 8.860 9.104 -0.244 RESID 5 (G): N 119.310 119.310 115.093 4.217 RESID 5 (G): C 171.260 171.260 172.987 -1.727 RESID 5 (G): CA 43.820 43.820 43.764 0.056 RESID 5 (G): H 8.469 8.469 8.223 0.246 RESID 6 (I): N 126.915 126.915 126.201 0.714 RESID 6 (I): HA 5.190 5.190 5.093 0.097 RESID 6 (I): C 173.901 173.901 174.484 -0.583 RESID 6 (I): CA 60.000 60.000 60.685 -0.685 RESID 6 (I): CB 38.000 38.000 39.999 -1.999 RESID 6 (I): H 9.056 9.056 9.275 -0.219 RESID 7 (F): N 127.354 127.354 127.750 -0.396 RESID 7 (F): HA 4.512 4.512 5.068 -0.556 RESID 7 (F): C 174.230 174.230 174.342 -0.112 RESID 7 (F): CA 58.410 58.410 56.451 1.959 RESID 7 (F): CB 41.728 41.728 41.312 0.416 RESID 7 (F): H 8.960 8.960 9.654 -0.694 RESID 8 (V): N 127.270 127.270 125.375 1.895 RESID 8 (V): HA 5.060 5.060 5.002 0.058 RESID 8 (V): C 175.450 175.450 175.524 -0.074 RESID 8 (V): CA 61.200 61.200 60.024 1.176 RESID 8 (V): CB 34.437 34.437 33.543 0.894 RESID 8 (V): H 8.581 8.581 7.857 0.724 RESID 9 (G): N 115.000 115.000 118.678 -3.678 RESID 9 (G): C 173.150 173.150 173.678 -0.528 RESID 9 (G): CA 45.000 45.000 44.269 0.731 RESID 9 (G): H 9.393 9.393 9.162 0.231 RESID 12 (Y): HA 4.695 4.695 4.324 0.371 RESID 12 (Y): C 176.560 176.560 177.359 -0.799 RESID 12 (Y): CA 57.750 57.750 59.509 -1.759 RESID 12 (Y): CB 38.000 38.000 38.215 -0.215 RESID 13 (G): N 109.870 109.870 112.080 -2.210 RESID 13 (G): C 175.930 175.930 174.290 1.640 RESID 13 (G): CA 46.000 46.000 44.688 1.312 RESID 13 (G): H 8.500 8.500 8.703 -0.203 RESID 17 (L): HA 4.230 4.230 3.910 0.320 RESID 17 (L): C 179.210 179.210 177.769 1.441 RESID 17 (L): CA 58.400 58.400 57.907 0.493 RESID 17 (L): CB 41.300 41.300 41.654 -0.353 RESID 18 (V): N 117.231 117.231 117.453 -0.222 RESID 18 (V): HA 3.323 3.323 3.549 -0.226 RESID 18 (V): C 178.460 178.460 177.892 0.568 RESID 18 (V): CA 66.866 66.866 65.798 1.068 RESID 18 (V): CB 31.460 31.460 31.312 0.148 RESID 18 (V): H 7.645 7.645 7.780 -0.135 RESID 19 (A): N 121.820 121.820 121.758 0.062 RESID 19 (A): HA 3.816 3.816 3.924 -0.108 RESID 19 (A): C 178.180 178.180 179.360 -1.180 RESID 19 (A): CA 55.576 55.576 55.614 -0.038 RESID 19 (A): CB 20.000 20.000 17.940 2.060 RESID 19 (A): H 8.010 8.010 8.310 -0.300 RESID 20 (E): N 118.960 118.960 118.085 0.875 RESID 20 (E): HA 4.016 4.016 3.996 0.020 RESID 20 (E): C 180.950 180.950 179.462 1.488 RESID 20 (E): CA 59.666 59.666 59.321 0.345 RESID 20 (E): CB 29.300 29.300 29.343 -0.043 RESID 20 (E): H 8.700 8.700 8.083 0.617 RESID 21 (E): N 121.371 121.371 119.764 1.607 RESID 21 (E): HA 4.044 4.044 4.122 -0.078 RESID 21 (E): C 179.419 179.419 178.865 0.554 RESID 21 (E): CA 59.310 59.310 59.179 0.131 RESID 21 (E): CB 29.561 29.561 29.348 0.213 RESID 21 (E): H 8.632 8.632 7.823 0.809 RESID 22 (A): N 121.329 121.329 122.941 -1.612 RESID 22 (A): HA 4.058 4.058 4.084 -0.026 RESID 22 (A): C 178.823 178.823 179.362 -0.539 RESID 22 (A): CA 54.677 54.677 55.572 -0.895 RESID 22 (A): CB 17.643 17.643 18.176 -0.533 RESID 22 (A): H 8.182 8.182 8.630 -0.448 RESID 23 (E): N 119.035 119.035 119.218 -0.183 RESID 23 (E): HA 3.404 3.404 3.990 -0.586 RESID 23 (E): C 178.375 178.375 178.574 -0.199 RESID 23 (E): CA 60.308 60.308 59.734 0.574 RESID 23 (E): CB 28.930 28.930 29.621 -0.691 RESID 23 (E): H 8.387 8.387 8.395 -0.008 RESID 24 (A): N 122.207 122.207 121.771 0.436 RESID 24 (A): HA 4.030 4.030 4.109 -0.079 RESID 24 (A): C 181.132 181.132 179.885 1.247 RESID 24 (A): CA 55.487 55.487 55.052 0.435 RESID 24 (A): CB 18.000 18.000 18.648 -0.648 RESID 24 (A): H 7.535 7.535 7.559 -0.024 RESID 25 (I): N 121.059 121.059 120.228 0.831 RESID 25 (I): HA 3.664 3.664 3.694 -0.030 RESID 25 (I): C 178.419 178.419 177.918 0.501 RESID 25 (I): CA 65.108 65.108 66.024 -0.916 RESID 25 (I): CB 38.963 38.963 38.106 0.857 RESID 25 (I): H 7.800 7.800 8.503 -0.703 RESID 26 (L): N 119.307 119.307 120.332 -1.025 RESID 26 (L): HA 4.176 4.176 4.121 0.055 RESID 26 (L): C 179.863 179.863 179.691 0.172 RESID 26 (L): CA 57.946 57.946 58.376 -0.430 RESID 26 (L): CB 41.140 41.140 41.208 -0.068 RESID 26 (L): H 8.509 8.509 8.610 -0.101 RESID 27 (T): N 117.830 117.830 115.705 2.125 RESID 27 (T): HA 4.524 4.524 4.331 0.193 RESID 27 (T): C 179.027 179.027 176.377 2.650 RESID 27 (T): CA 66.000 66.000 66.572 -0.572 RESID 27 (T): CB 68.600 68.600 68.684 -0.084 RESID 27 (T): H 8.796 8.796 8.343 0.453 RESID 28 (A): N 126.313 126.313 122.538 3.775 RESID 28 (A): HA 4.205 4.205 4.166 0.039 RESID 28 (A): C 179.360 179.360 179.386 -0.026 RESID 28 (A): CA 55.000 55.000 54.130 0.870 RESID 28 (A): CB 17.650 17.650 18.192 -0.542 RESID 28 (A): H 7.832 7.832 7.829 0.003 RESID 29 (Q): N 115.527 115.527 116.521 -0.994 RESID 29 (Q): HA 4.127 4.127 4.132 -0.005 RESID 29 (Q): C 176.547 176.547 176.924 -0.377 RESID 29 (Q): CA 56.563 56.563 56.884 -0.321 RESID 29 (Q): CB 29.410 29.410 29.716 -0.306 RESID 29 (Q): H 7.353 7.353 8.121 -0.768 RESID 30 (G): N 105.961 105.961 105.662 0.299 RESID 30 (G): C 174.785 174.785 173.936 0.849 RESID 30 (G): CA 44.500 44.500 44.452 0.048 RESID 30 (G): H 7.923 7.923 7.573 0.350 RESID 31 (H): N 119.471 119.471 118.058 1.413 RESID 31 (H): HA 4.835 4.835 4.838 -0.003 RESID 31 (H): C 174.665 174.665 173.921 0.744 RESID 31 (H): CA 55.842 55.842 54.634 1.208 RESID 31 (H): CB 32.000 32.000 31.344 0.656 RESID 31 (H): H 7.558 7.558 7.860 -0.302 RESID 32 (K): N 121.854 121.854 121.495 0.359 RESID 32 (K): HA 4.723 4.723 4.585 0.138 RESID 32 (K): C 174.466 174.466 174.603 -0.137 RESID 32 (K): CA 54.865 54.865 54.843 0.022 RESID 32 (K): CB 32.960 32.960 32.158 0.802 RESID 32 (K): H 8.665 8.665 8.806 -0.141 RESID 33 (A): N 130.188 130.188 129.647 0.541 RESID 33 (A): HA 5.818 5.818 5.675 0.143 RESID 33 (A): C 175.567 175.567 176.729 -1.162 RESID 33 (A): CA 49.976 49.976 50.440 -0.464 RESID 33 (A): CB 22.297 22.297 21.380 0.917 RESID 33 (A): H 8.837 8.837 7.932 0.905 RESID 34 (T): N 117.164 117.164 117.949 -0.785 RESID 34 (T): HA 4.359 4.359 4.703 -0.344 RESID 34 (T): C 171.315 171.315 173.125 -1.810 RESID 34 (T): CA 61.840 61.840 61.521 0.319 RESID 34 (T): CB 71.800 71.800 72.513 -0.713 RESID 34 (T): H 7.826 7.826 8.830 -1.004 RESID 35 (V): N 126.650 126.650 125.471 1.179 RESID 35 (V): HA 4.183 4.183 4.297 -0.114 RESID 35 (V): C 174.675 174.675 175.453 -0.778 RESID 35 (V): CA 61.928 61.928 62.465 -0.537 RESID 35 (V): CB 32.650 32.650 32.048 0.602 RESID 35 (V): H 8.496 8.496 8.867 -0.371 RESID 36 (F): N 127.630 127.630 127.748 -0.118 RESID 36 (F): HA 4.551 4.551 4.654 -0.103 RESID 36 (F): C 174.347 174.347 174.538 -0.191 RESID 36 (F): CA 57.482 57.482 56.483 0.999 RESID 36 (F): CB 40.165 40.165 40.141 0.025 RESID 36 (F): H 9.164 9.164 9.132 0.032 RESID 37 (E): N 123.516 123.516 124.205 -0.689 RESID 37 (E): HA 4.470 4.470 4.395 0.075 RESID 37 (E): C 175.954 175.954 176.077 -0.123 RESID 37 (E): CA 55.719 55.719 56.185 -0.466 RESID 37 (E): CB 31.460 31.460 30.745 0.715 RESID 37 (E): H 8.455 8.455 8.680 -0.225 RESID 38 (D): N 120.395 120.395 122.283 -1.888 RESID 38 (D): HA 4.833 4.833 4.434 0.399 RESID 38 (D): C 173.920 173.920 174.618 -0.698 RESID 38 (D): CA 54.477 54.477 54.231 0.246 RESID 38 (D): CB 40.604 40.604 40.526 0.078 RESID 38 (D): H 9.602 9.602 8.744 0.858 RESID 39 (P): HA 4.680 4.680 4.603 0.077 RESID 39 (P): C 176.274 176.274 176.192 0.082 RESID 39 (P): CA 62.984 62.984 63.466 -0.482 RESID 39 (P): CB 34.400 34.400 33.156 1.244 RESID 40 (E): N 119.026 119.026 120.814 -1.788 RESID 40 (E): HA 4.728 4.728 4.503 0.225 RESID 40 (E): C 177.827 177.827 178.696 -0.869 RESID 40 (E): CA 53.970 53.970 54.529 -0.559 RESID 40 (E): CB 33.400 33.400 31.268 2.132 RESID 40 (E): H 9.178 9.178 8.732 0.446 RESID 41 (L): N 123.708 123.708 123.904 -0.196 RESID 41 (L): HA 3.894 3.894 4.261 -0.367 RESID 41 (L): C 178.730 178.730 177.537 1.193 RESID 41 (L): CA 58.407 58.407 57.457 0.950 RESID 41 (L): CB 41.653 41.653 41.702 -0.049 RESID 41 (L): H 9.160 9.160 8.666 0.494 RESID 42 (S): N 110.500 110.500 113.953 -3.453 RESID 42 (S): HA 4.010 4.010 4.241 -0.231 RESID 42 (S): C 176.300 176.300 175.227 1.073 RESID 42 (S): CA 61.600 61.600 60.867 0.733 RESID 42 (S): CB 62.140 62.140 62.882 -0.742 RESID 42 (S): H 8.415 8.415 8.534 -0.119 RESID 43 (D): N 119.770 119.770 120.915 -1.145 RESID 43 (D): HA 4.457 4.457 4.615 -0.158 RESID 43 (D): C 176.150 176.150 176.366 -0.216 RESID 43 (D): CA 56.750 56.750 55.874 0.876 RESID 43 (D): CB 42.700 42.700 40.838 1.862 RESID 43 (D): H 7.690 7.690 8.102 -0.412 RESID 44 (W): N 118.500 118.500 121.221 -2.721 RESID 44 (W): HA 4.210 4.210 4.526 -0.316 RESID 44 (W): C 177.150 177.150 177.738 -0.588 RESID 44 (W): CA 59.387 59.387 58.371 1.016 RESID 44 (W): CB 30.310 30.310 30.352 -0.042 RESID 44 (W): H 7.464 7.464 7.318 0.146 RESID 45 (L): N 114.100 114.100 121.037 -6.937 RESID 45 (L): HA 4.175 4.175 4.033 0.142 RESID 45 (L): C 176.300 176.300 175.994 0.306 RESID 45 (L): CA 59.560 59.560 60.451 -0.891 RESID 45 (L): CB 39.220 39.220 39.286 -0.066 RESID 45 (L): H 7.550 7.550 8.564 -1.014 RESID 46 (P): HA 4.380 4.380 4.223 0.157 RESID 46 (P): C 176.799 176.799 177.272 -0.473 RESID 46 (P): CA 65.287 65.287 64.693 0.594 RESID 46 (P): CB 31.600 31.600 30.878 0.722 RESID 47 (Y): N 113.790 113.790 117.870 -4.080 RESID 47 (Y): HA 4.120 4.120 4.619 -0.499 RESID 47 (Y): C 175.730 175.730 178.039 -2.309 RESID 47 (Y): CA 59.200 59.200 57.254 1.946 RESID 47 (Y): CB 38.016 38.016 37.676 0.340 RESID 47 (Y): H 8.291 8.291 8.276 0.015 RESID 48 (Q): N 116.524 116.524 120.779 -4.255 RESID 48 (Q): HA 3.885 3.885 3.920 -0.035 RESID 48 (Q): C 174.381 174.381 176.016 -1.635 RESID 48 (Q): CA 59.826 59.826 60.124 -0.298 RESID 48 (Q): CB 31.000 31.000 28.745 2.255 RESID 48 (Q): H 7.300 7.300 7.516 -0.216 RESID 49 (D): N 114.657 114.657 113.394 1.263 RESID 49 (D): HA 4.687 4.687 4.739 -0.052 RESID 49 (D): C 176.307 176.307 175.352 0.955 RESID 49 (D): CA 51.735 51.735 53.580 -1.845 RESID 49 (D): CB 40.200 40.200 41.320 -1.120 RESID 49 (D): H 7.854 7.854 8.311 -0.457 RESID 50 (K): N 123.514 123.514 118.508 5.006 RESID 50 (K): HA 4.590 4.590 4.591 -0.001 RESID 50 (K): C 172.964 172.964 175.128 -2.164 RESID 50 (K): CA 54.693 54.693 54.921 -0.228 RESID 50 (K): CB 33.500 33.500 36.236 -2.736 RESID 50 (K): H 7.833 7.833 7.621 0.212 RESID 51 (Y): N 118.375 118.375 116.039 2.336 RESID 51 (Y): HA 6.055 6.055 5.750 0.305 RESID 51 (Y): C 175.875 175.875 176.363 -0.488 RESID 51 (Y): CA 56.421 56.421 55.482 0.939 RESID 51 (Y): CB 42.477 42.477 40.742 1.735 RESID 51 (Y): H 7.745 7.745 7.736 0.009 RESID 52 (V): N 112.527 112.527 114.101 -1.574 RESID 52 (V): HA 5.500 5.500 5.091 0.409 RESID 52 (V): C 173.910 173.910 174.061 -0.151 RESID 52 (V): CA 58.696 58.696 60.101 -1.405 RESID 52 (V): CB 36.492 36.492 35.585 0.907 RESID 52 (V): H 8.673 8.673 8.276 0.397 RESID 53 (L): N 124.294 124.294 123.180 1.114 RESID 53 (L): HA 4.900 4.900 5.221 -0.321 RESID 53 (L): C 175.070 175.070 174.578 0.492 RESID 53 (L): CA 52.566 52.566 53.612 -1.046 RESID 53 (L): CB 45.230 45.230 46.561 -1.331 RESID 53 (L): H 9.137 9.137 9.168 -0.031 RESID 54 (V): N 127.850 127.850 127.199 0.651 RESID 54 (V): HA 4.510 4.510 4.668 -0.158 RESID 54 (V): C 174.030 174.030 174.351 -0.321 RESID 54 (V): CA 61.825 61.825 61.593 0.232 RESID 54 (V): CB 32.691 32.691 33.441 -0.750 RESID 54 (V): H 8.619 8.619 9.167 -0.548 RESID 55 (V): N 127.181 127.181 128.220 -1.039 RESID 55 (V): HA 5.085 5.085 4.688 0.397 RESID 55 (V): C 174.942 174.942 174.397 0.545 RESID 55 (V): CA 60.069 60.069 61.362 -1.294 RESID 55 (V): CB 33.222 33.222 33.412 -0.190 RESID 55 (V): H 8.578 8.578 8.913 -0.335 RESID 56 (T): N 117.420 117.420 122.930 -5.510 RESID 56 (T): HA 5.590 5.590 4.993 0.597 RESID 56 (T): C 172.640 172.640 172.713 -0.073 RESID 56 (T): CA 59.359 59.359 60.378 -1.019 RESID 56 (T): CB 70.715 70.715 70.393 0.322 RESID 56 (T): H 8.710 8.710 9.001 -0.291 RESID 57 (S): HA 5.250 5.250 5.064 0.186 RESID 57 (S): CA 57.730 57.730 56.729 1.001 RESID 57 (S): CB 64.500 64.500 64.498 0.002 RESID 57 (S): H 8.075 8.075 8.307 -0.232 RESID 58 (T): H 7.900 7.900 8.281 -0.381 RESID 59 (T): HA 4.900 4.900 4.040 0.860 RESID 59 (T): CA 61.200 61.200 66.195 -4.995 RESID 59 (T): CB 73.400 73.400 69.329 4.071 RESID 59 (T): H 9.230 9.230 7.743 1.487 RESID 60 (G): CA 46.500 46.500 45.835 0.665 RESID 61 (Q): HA 4.406 4.406 4.281 0.125 RESID 61 (Q): C 175.950 175.950 176.619 -0.669 RESID 61 (Q): CA 55.350 55.350 55.331 0.019 RESID 61 (Q): CB 29.160 29.160 28.868 0.292 RESID 62 (G): N 108.420 108.420 108.392 0.028 RESID 62 (G): C 173.134 173.134 173.711 -0.577 RESID 62 (G): CA 45.784 45.784 44.953 0.831 RESID 62 (G): H 8.073 8.073 8.162 -0.089 RESID 63 (D): N 118.400 118.400 118.505 -0.105 RESID 63 (D): HA 4.780 4.780 4.861 -0.081 RESID 63 (D): CA 53.296 53.296 52.078 1.218 RESID 63 (D): CB 42.740 42.740 43.279 -0.539 RESID 63 (D): H 7.248 7.248 8.225 -0.977 RESID 64 (L): HA 4.400 4.400 4.556 -0.156 RESID 64 (L): CA 53.150 53.150 51.678 1.472 RESID 64 (L): CB 41.687 41.687 44.004 -2.317 RESID 64 (L): H 8.445 8.445 7.979 0.466 RESID 65 (P): HA 4.293 4.293 4.390 -0.097 RESID 65 (P): CA 62.344 62.344 62.726 -0.382 RESID 65 (P): CB 32.480 32.480 32.502 -0.022 RESID 66 (D): N 121.200 121.200 121.151 0.049 RESID 66 (D): HA 4.260 4.260 4.283 -0.023 RESID 66 (D): CA 57.630 57.630 56.517 1.113 RESID 66 (D): CB 40.800 40.800 40.654 0.146 RESID 66 (D): H 8.605 8.605 8.931 -0.326 RESID 67 (S): HA 4.292 4.292 4.424 -0.132 RESID 67 (S): C 175.650 175.650 174.872 0.778 RESID 67 (S): CA 60.500 60.500 60.051 0.449 RESID 67 (S): CB 63.530 63.530 63.729 -0.199 RESID 68 (I): N 120.550 120.550 120.273 0.277 RESID 68 (I): HA 5.110 5.110 4.471 0.639 RESID 68 (I): C 174.713 174.713 176.349 -1.636 RESID 68 (I): CA 60.400 60.400 60.798 -0.398 RESID 68 (I): CB 43.240 43.240 39.830 3.410 RESID 68 (I): H 7.870 7.870 7.621 0.249 RESID 69 (V): N 125.740 125.740 123.526 2.214 RESID 69 (V): HA 3.745 3.745 3.793 -0.048 RESID 69 (V): C 174.500 174.500 174.911 -0.411 RESID 69 (V): CA 68.550 68.550 69.210 -0.660 RESID 69 (V): CB 30.130 30.130 28.747 1.383 RESID 69 (V): H 7.428 7.428 8.537 -1.109 RESID 70 (P): HA 4.292 4.292 4.318 -0.026 RESID 70 (P): C 180.820 180.820 179.114 1.706 RESID 70 (P): CA 66.470 66.470 65.931 0.539 RESID 70 (P): CB 30.657 30.657 31.202 -0.545 RESID 71 (L): N 119.467 119.467 120.787 -1.320 RESID 71 (L): HA 3.845 3.845 3.964 -0.119 RESID 71 (L): C 176.489 176.489 178.090 -1.601 RESID 71 (L): CA 58.207 58.207 58.189 0.018 RESID 71 (L): CB 41.486 41.486 41.664 -0.178 RESID 71 (L): H 7.918 7.918 7.738 0.180 RESID 72 (F): N 119.361 119.361 119.163 0.198 RESID 72 (F): HA 3.145 3.145 3.333 -0.188 RESID 72 (F): C 175.968 175.968 177.159 -1.191 RESID 72 (F): CA 61.821 61.821 61.649 0.172 RESID 72 (F): CB 39.547 39.547 38.612 0.935 RESID 72 (F): H 7.903 7.903 8.590 -0.687 RESID 73 (Q): N 116.100 116.100 116.880 -0.780 RESID 73 (Q): HA 3.527 3.527 3.789 -0.262 RESID 73 (Q): C 177.871 177.871 178.713 -0.842 RESID 73 (Q): CA 58.140 58.140 58.786 -0.646 RESID 73 (Q): CB 28.147 28.147 28.143 0.003 RESID 73 (Q): H 9.042 9.042 8.664 0.378 RESID 74 (G): N 107.110 107.110 108.111 -1.001 RESID 74 (G): C 175.894 175.894 176.471 -0.577 RESID 74 (G): CA 47.280 47.280 46.698 0.582 RESID 74 (G): H 8.045 8.045 8.145 -0.100 RESID 75 (I): N 123.629 123.629 122.813 0.816 RESID 75 (I): HA 3.050 3.050 3.387 -0.337 RESID 75 (I): C 178.622 178.622 176.994 1.628 RESID 75 (I): CA 65.257 65.257 64.790 0.467 RESID 75 (I): CB 37.968 37.968 37.426 0.542 RESID 75 (I): H 8.174 8.174 8.124 0.050 RESID 76 (K): N 119.363 119.363 118.348 1.015 RESID 76 (K): HA 3.305 3.305 3.812 -0.507 RESID 76 (K): C 177.909 177.909 178.156 -0.247 RESID 76 (K): CA 59.705 59.705 59.172 0.533 RESID 76 (K): CB 32.350 32.350 32.015 0.335 RESID 76 (K): H 7.600 7.600 7.414 0.186 RESID 77 (D): N 115.190 115.190 117.604 -2.414 RESID 77 (D): HA 4.482 4.482 4.608 -0.126 RESID 77 (D): C 178.825 178.825 177.921 0.904 RESID 77 (D): CA 56.280 56.280 55.847 0.433 RESID 77 (D): CB 41.190 41.190 41.917 -0.727 RESID 77 (D): H 8.482 8.482 8.196 0.286 RESID 78 (S): N 112.576 112.576 115.961 -3.385 RESID 78 (S): HA 4.728 4.728 4.405 0.323 RESID 78 (S): C 174.556 174.556 175.080 -0.524 RESID 78 (S): CA 60.045 60.045 60.444 -0.399 RESID 78 (S): CB 64.643 64.643 63.981 0.662 RESID 78 (S): H 8.273 8.273 7.897 0.376 RESID 79 (L): N 120.833 120.833 120.993 -0.160 RESID 79 (L): HA 4.815 4.815 4.398 0.417 RESID 79 (L): C 176.251 176.251 178.815 -2.564 RESID 79 (L): CA 53.960 53.960 56.654 -2.693 RESID 79 (L): CB 39.196 39.196 42.275 -3.079 RESID 79 (L): H 7.025 7.025 7.568 -0.543 RESID 80 (G): N 108.861 108.861 106.803 2.058 RESID 80 (G): C 173.623 173.623 173.615 0.008 RESID 80 (G): CA 46.229 46.229 46.437 -0.208 RESID 80 (G): H 7.499 7.499 8.060 -0.561 RESID 81 (F): N 121.441 121.441 119.929 1.512 RESID 81 (F): HA 5.060 5.060 4.655 0.405 RESID 81 (F): C 174.411 174.411 172.473 1.938 RESID 81 (F): CA 57.211 57.211 57.377 -0.166 RESID 81 (F): CB 40.620 40.620 41.668 -1.048 RESID 81 (F): H 8.018 8.018 7.520 0.498 RESID 82 (Q): N 126.480 126.480 122.537 3.943 RESID 82 (Q): HA 4.890 4.890 4.798 0.092 RESID 82 (Q): C 172.700 172.700 173.928 -1.228 RESID 82 (Q): CA 54.177 54.177 52.380 1.797 RESID 82 (Q): CB 32.600 32.600 30.737 1.863 RESID 82 (Q): H 9.588 9.588 7.436 2.152 RESID 83 (P): HA 4.373 4.373 4.424 -0.051 RESID 83 (P): C 178.163 178.163 176.709 1.454 RESID 83 (P): CA 63.691 63.691 64.434 -0.743 RESID 83 (P): CB 31.865 31.865 32.666 -0.801 RESID 84 (N): N 116.900 116.900 115.777 1.123 RESID 84 (N): HA 4.769 4.769 4.835 -0.066 RESID 84 (N): C 173.332 173.332 173.623 -0.291 RESID 84 (N): CA 52.560 52.560 53.106 -0.546 RESID 84 (N): CB 39.260 39.260 40.160 -0.900 RESID 84 (N): H 8.578 8.578 7.910 0.668 RESID 85 (L): N 124.380 124.380 122.953 1.427 RESID 85 (L): HA 4.046 4.046 4.452 -0.406 RESID 85 (L): C 175.880 175.880 175.340 0.540 RESID 85 (L): CA 55.842 55.842 54.776 1.066 RESID 85 (L): CB 42.300 42.300 43.029 -0.729 RESID 85 (L): H 7.240 7.240 7.689 -0.449 RESID 86 (R): N 128.715 128.715 124.913 3.802 RESID 86 (R): HA 5.794 5.794 5.047 0.747 RESID 86 (R): C 175.554 175.554 174.552 1.002 RESID 86 (R): CA 54.442 54.442 54.254 0.188 RESID 86 (R): CB 32.873 32.873 34.232 -1.359 RESID 86 (R): H 7.732 7.732 8.184 -0.452 RESID 87 (Y): N 117.420 117.420 119.127 -1.707 RESID 87 (Y): HA 6.765 6.765 5.682 1.083 RESID 87 (Y): C 172.931 172.931 173.284 -0.353 RESID 87 (Y): CA 55.261 55.261 56.465 -1.204 RESID 87 (Y): CB 44.938 44.938 41.910 3.028 RESID 87 (Y): H 8.783 8.783 8.210 0.573 RESID 88 (G): N 107.765 107.765 105.499 2.266 RESID 88 (G): C 172.621 172.621 171.364 1.257 RESID 88 (G): CA 43.861 43.861 42.818 1.043 RESID 88 (G): H 8.905 8.905 8.563 0.342 RESID 89 (V): N 118.180 118.180 116.532 1.648 RESID 89 (V): HA 5.001 5.001 4.917 0.084 RESID 89 (V): C 172.939 172.939 173.624 -0.685 RESID 89 (V): CA 60.999 60.999 59.364 1.635 RESID 89 (V): CB 36.398 36.398 34.784 1.614 RESID 89 (V): H 7.499 7.499 8.119 -0.620 RESID 90 (I): N 125.000 125.000 124.182 0.818 RESID 90 (I): HA 4.127 4.127 4.075 0.052 RESID 90 (I): C 173.099 173.099 173.686 -0.587 RESID 90 (I): CA 60.488 60.488 60.044 0.444 RESID 90 (I): CB 40.398 40.398 39.475 0.923 RESID 90 (I): H 8.810 8.810 8.842 -0.032 RESID 91 (A): N 129.036 129.036 129.960 -0.924 RESID 91 (A): HA 5.326 5.326 5.347 -0.021 RESID 91 (A): C 174.000 174.000 175.762 -1.762 RESID 91 (A): CA 49.000 49.000 49.912 -0.912 RESID 91 (A): CB 22.100 22.100 20.826 1.274 RESID 91 (A): H 9.253 9.253 8.814 0.439 RESID 92 (L): HA 4.931 4.931 5.101 -0.170 RESID 92 (L): C 177.366 177.366 176.358 1.008 RESID 92 (L): CA 54.917 54.917 53.976 0.941 RESID 92 (L): CB 43.400 43.400 46.350 -2.950 RESID 93 (G): N 110.663 110.663 106.639 4.024 RESID 93 (G): C 172.029 172.029 171.751 0.278 RESID 93 (G): CA 45.730 45.730 45.619 0.111 RESID 93 (G): H 8.687 8.687 8.330 0.357 RESID 94 (D): N 119.304 119.304 119.626 -0.322 RESID 94 (D): HA 5.260 5.260 5.348 -0.088 RESID 94 (D): C 176.978 176.978 177.948 -0.970 RESID 94 (D): CA 53.607 53.607 52.110 1.497 RESID 94 (D): CB 43.000 43.000 41.111 1.889 RESID 94 (D): H 8.129 8.129 8.450 -0.321 RESID 95 (S): N 123.897 123.897 119.286 4.611 RESID 95 (S): HA 3.895 3.895 4.287 -0.392 RESID 95 (S): C 175.243 175.243 175.451 -0.208 RESID 95 (S): CA 60.183 60.183 61.016 -0.833 RESID 95 (S): CB 61.700 61.700 62.824 -1.124 RESID 95 (S): H 8.878 8.878 9.433 -0.555 RESID 96 (S): N 119.248 119.248 116.285 2.963 RESID 96 (S): HA 4.209 4.209 4.219 -0.010 RESID 96 (S): C 173.900 173.900 174.500 -0.600 RESID 96 (S): CA 60.197 60.197 60.103 0.094 RESID 96 (S): CB 63.000 63.000 63.420 -0.420 RESID 96 (S): H 9.124 9.124 8.399 0.725 RESID 97 (Y): N 120.889 120.889 119.337 1.552 RESID 97 (Y): HA 4.888 4.888 4.593 0.295 RESID 97 (Y): C 175.972 175.972 175.301 0.671 RESID 97 (Y): CA 55.750 55.750 56.958 -1.208 RESID 97 (Y): CB 39.820 39.820 40.136 -0.317 RESID 97 (Y): H 7.664 7.664 7.820 -0.156 RESID 98 (V): N 116.952 116.952 118.705 -1.753 RESID 98 (V): HA 4.060 4.060 3.993 0.067 RESID 98 (V): C 175.969 175.969 176.033 -0.064 RESID 98 (V): CA 62.840 62.840 62.631 0.209 RESID 98 (V): CB 32.600 32.600 33.143 -0.543 RESID 98 (V): H 7.970 7.970 8.306 -0.336 RESID 99 (N): N 118.156 118.156 114.769 3.387 RESID 99 (N): HA 4.511 4.511 4.379 0.132 RESID 99 (N): C 174.329 174.329 175.818 -1.489 RESID 99 (N): CA 53.031 53.031 54.502 -1.471 RESID 99 (N): CB 37.238 37.238 37.106 0.132 RESID 99 (N): H 8.296 8.296 8.631 -0.335 RESID 100 (F): N 118.649 118.649 117.567 1.082 RESID 100 (F): HA 4.415 4.415 3.937 0.478 RESID 100 (F): C 174.400 174.400 175.334 -0.934 RESID 100 (F): CA 58.190 58.190 61.364 -3.174 RESID 100 (F): CB 39.679 39.679 37.736 1.944 RESID 100 (F): H 7.855 7.855 8.352 -0.497 RESID 101 (C): HA 3.585 3.585 4.266 -0.681 RESID 101 (C): CA 62.740 62.740 56.163 6.577 RESID 101 (C): CB 26.000 26.000 27.472 -1.472 RESID 101 (C): H 9.240 9.240 7.772 1.468 RESID 102 (N): HA 4.220 4.220 4.422 -0.202 RESID 102 (N): CA 57.200 57.200 57.110 0.090 RESID 102 (N): CB 38.600 38.600 38.254 0.346 RESID 102 (N): H 8.300 8.300 8.939 -0.639 RESID 103 (G): C 175.690 175.690 175.887 -0.197 RESID 103 (G): CA 47.350 47.350 46.802 0.548 RESID 104 (G): N 106.150 106.150 108.945 -2.795 RESID 104 (G): C 174.570 174.570 175.990 -1.420 RESID 104 (G): CA 47.350 47.350 45.815 1.535 RESID 104 (G): H 7.108 7.108 7.846 -0.738 RESID 105 (K): N 120.732 120.732 122.314 -1.582 RESID 105 (K): HA 3.937 3.937 3.973 -0.036 RESID 105 (K): C 179.706 179.706 178.971 0.735 RESID 105 (K): CA 60.308 60.308 59.702 0.606 RESID 105 (K): CB 31.797 31.797 32.199 -0.402 RESID 105 (K): H 7.708 7.708 7.489 0.219 RESID 106 (Q): N 119.087 119.087 118.231 0.856 RESID 106 (Q): HA 4.142 4.142 4.119 0.023 RESID 106 (Q): C 179.418 179.418 178.381 1.037 RESID 106 (Q): CA 58.875 58.875 59.024 -0.149 RESID 106 (Q): CB 28.759 28.759 28.639 0.120 RESID 106 (Q): H 8.738 8.738 8.731 0.007 RESID 107 (F): N 123.088 123.088 119.329 3.759 RESID 107 (F): HA 4.250 4.250 4.290 -0.040 RESID 107 (F): C 178.403 178.403 177.658 0.745 RESID 107 (F): CA 62.185 62.185 61.765 0.420 RESID 107 (F): CB 39.451 39.451 39.102 0.349 RESID 107 (F): H 7.922 7.922 7.938 -0.016 RESID 108 (D): N 117.118 117.118 120.529 -3.411 RESID 108 (D): HA 4.374 4.374 4.564 -0.190 RESID 108 (D): C 176.973 176.973 178.101 -1.128 RESID 108 (D): CA 58.429 58.429 57.909 0.520 RESID 108 (D): CB 44.123 44.123 41.044 3.079 RESID 108 (D): H 8.305 8.305 8.019 0.286 RESID 109 (A): N 118.590 118.590 122.392 -3.802 RESID 109 (A): HA 4.050 4.050 4.108 -0.058 RESID 109 (A): C 180.430 180.430 179.717 0.713 RESID 109 (A): CA 55.196 55.196 55.010 0.186 RESID 109 (A): CB 18.107 18.107 18.386 -0.279 RESID 109 (A): H 8.332 8.332 8.212 0.120 RESID 110 (L): N 120.402 120.402 120.110 0.292 RESID 110 (L): HA 4.085 4.085 4.050 0.035 RESID 110 (L): C 177.801 177.801 179.007 -1.206 RESID 110 (L): CA 57.640 57.640 57.554 0.086 RESID 110 (L): CB 41.756 41.756 41.033 0.723 RESID 110 (L): H 7.868 7.868 7.610 0.258 RESID 111 (L): N 116.945 116.945 116.702 0.243 RESID 111 (L): HA 3.718 3.718 3.800 -0.082 RESID 111 (L): C 179.838 179.838 179.125 0.713 RESID 111 (L): CA 57.965 57.965 57.736 0.229 RESID 111 (L): CB 38.860 38.860 41.254 -2.394 RESID 111 (L): H 7.704 7.704 7.454 0.250 RESID 112 (Q): N 118.484 118.484 116.361 2.123 RESID 112 (Q): HA 4.141 4.141 4.124 0.017 RESID 112 (Q): C 181.218 181.218 178.090 3.128 RESID 112 (Q): CA 58.966 58.966 57.480 1.486 RESID 112 (Q): CB 29.260 29.260 28.233 1.027 RESID 112 (Q): H 8.441 8.441 7.838 0.603 RESID 113 (E): N 122.905 122.905 117.596 5.309 RESID 113 (E): HA 4.181 4.181 4.147 0.034 RESID 113 (E): C 178.001 178.001 177.305 0.696 RESID 113 (E): CA 58.985 58.985 57.892 1.093 RESID 113 (E): CB 29.270 29.270 29.526 -0.256 RESID 113 (E): H 8.305 8.305 7.933 0.372 RESID 114 (Q): N 117.332 117.332 118.914 -1.582 RESID 114 (Q): HA 4.595 4.595 4.349 0.246 RESID 114 (Q): C 174.538 174.538 177.005 -2.467 RESID 114 (Q): CA 56.417 56.417 57.475 -1.058 RESID 114 (Q): CB 25.830 25.830 30.800 -4.971 RESID 114 (Q): H 7.520 7.520 7.581 -0.061 RESID 115 (S): N 109.100 109.100 109.502 -0.402 RESID 115 (S): HA 4.200 4.200 4.447 -0.247 RESID 115 (S): C 172.302 172.302 173.929 -1.627 RESID 115 (S): CA 60.400 60.400 58.411 1.989 RESID 115 (S): CB 61.325 61.325 64.401 -3.076 RESID 115 (S): H 7.950 7.950 8.103 -0.153 RESID 116 (A): N 121.059 121.059 125.982 -4.923 RESID 116 (A): HA 4.794 4.794 4.238 0.556 RESID 116 (A): C 176.774 176.774 176.461 0.313 RESID 116 (A): CA 51.690 51.690 52.656 -0.966 RESID 116 (A): CB 21.365 21.365 20.277 1.088 RESID 116 (A): H 7.813 7.813 7.572 0.241 RESID 117 (Q): N 118.000 118.000 118.742 -0.742 RESID 117 (Q): HA 4.618 4.618 4.593 0.025 RESID 117 (Q): C 173.769 173.769 175.625 -1.856 RESID 117 (Q): CA 54.556 54.556 55.315 -0.759 RESID 117 (Q): CB 30.735 30.735 31.229 -0.494 RESID 117 (Q): H 8.591 8.591 8.781 -0.190 RESID 118 (R): N 127.947 127.947 119.927 8.020 RESID 118 (R): HA 3.308 3.308 5.267 -1.959 RESID 118 (R): C 176.758 176.758 175.197 1.561 RESID 118 (R): CA 56.186 56.186 54.720 1.466 RESID 118 (R): CB 30.310 30.310 33.514 -3.204 RESID 118 (R): H 8.659 8.659 8.493 0.166 RESID 119 (V): N 131.939 131.939 121.859 10.080 RESID 119 (V): HA 4.113 4.113 4.341 -0.228 RESID 119 (V): C 176.775 176.775 176.136 0.639 RESID 119 (V): CA 62.174 62.174 60.849 1.325 RESID 119 (V): CB 32.394 32.394 33.897 -1.503 RESID 119 (V): H 9.520 9.520 8.861 0.659 RESID 120 (G): N 116.074 116.074 116.485 -0.411 RESID 120 (G): C 172.757 172.757 173.602 -0.845 RESID 120 (G): CA 43.898 43.898 45.535 -1.637 RESID 120 (G): H 8.755 8.755 8.328 0.427 RESID 121 (E): N 118.754 118.754 121.285 -2.531 RESID 121 (E): HA 4.666 4.666 4.781 -0.115 RESID 121 (E): C 177.419 177.419 176.903 0.516 RESID 121 (E): CA 54.491 54.491 54.948 -0.457 RESID 121 (E): CB 31.498 31.498 30.994 0.504 RESID 121 (E): H 8.594 8.594 8.425 0.169 RESID 122 (M): N 122.642 122.642 122.321 0.321 RESID 122 (M): HA 4.415 4.415 4.870 -0.455 RESID 122 (M): C 175.351 175.351 174.938 0.413 RESID 122 (M): CA 57.024 57.024 54.885 2.139 RESID 122 (M): CB 34.210 34.210 33.312 0.898 RESID 122 (M): H 8.892 8.892 8.542 0.350 RESID 123 (L): N 129.535 129.535 122.437 7.098 RESID 123 (L): HA 4.350 4.350 4.361 -0.011 RESID 123 (L): C 173.124 173.124 174.245 -1.121 RESID 123 (L): CA 53.739 53.739 53.185 0.554 RESID 123 (L): CB 41.078 41.078 42.352 -1.274 RESID 123 (L): H 7.868 7.868 7.651 0.217 RESID 124 (L): N 127.120 127.120 125.929 1.191 RESID 124 (L): HA 5.055 5.055 4.738 0.317 RESID 124 (L): C 176.379 176.379 176.100 0.279 RESID 124 (L): CA 53.550 53.550 53.211 0.339 RESID 124 (L): CB 41.378 41.378 42.726 -1.348 RESID 124 (L): H 8.346 8.346 8.175 0.171 RESID 125 (I): N 124.337 124.337 124.622 -0.285 RESID 125 (I): HA 4.180 4.180 4.277 -0.097 RESID 125 (I): C 174.303 174.303 174.719 -0.416 RESID 125 (I): CA 61.100 61.100 60.578 0.522 RESID 125 (I): CB 39.943 39.943 41.113 -1.170 RESID 125 (I): H 8.974 8.974 8.595 0.380 RESID 126 (D): N 127.113 127.113 127.720 -0.607 RESID 126 (D): HA 5.115 5.115 5.608 -0.493 RESID 126 (D): C 176.766 176.766 176.609 0.157 RESID 126 (D): CA 51.847 51.847 52.129 -0.282 RESID 126 (D): CB 41.100 41.100 41.770 -0.670 RESID 126 (D): H 9.397 9.397 8.868 0.529 RESID 127 (A): N 131.178 131.178 131.441 -0.263 RESID 127 (A): HA 4.316 4.316 4.529 -0.213 RESID 127 (A): C 178.530 178.530 178.961 -0.431 RESID 127 (A): CA 53.847 53.847 53.966 -0.119 RESID 127 (A): CB 18.792 18.792 19.100 -0.308 RESID 127 (A): H 9.696 9.696 9.094 0.602 RESID 128 (S): N 112.064 112.064 112.383 -0.319 RESID 128 (S): HA 4.224 4.224 4.254 -0.030 RESID 128 (S): C 175.000 175.000 175.642 -0.642 RESID 128 (S): CA 61.246 61.246 60.257 0.989 RESID 128 (S): CB 63.310 63.310 63.341 -0.031 RESID 128 (S): H 8.373 8.373 8.353 0.020 RESID 129 (E): N 119.468 119.468 118.711 0.757 RESID 129 (E): HA 4.400 4.400 4.434 -0.034 RESID 129 (E): C 175.947 175.947 175.996 -0.049 RESID 129 (E): CA 56.415 56.415 56.862 -0.447 RESID 129 (E): CB 31.730 31.730 31.822 -0.092 RESID 129 (E): H 7.267 7.267 7.528 -0.261 RESID 130 (N): N 115.968 115.968 118.385 -2.417 RESID 130 (N): HA 5.166 5.166 5.139 0.027 RESID 130 (N): C 172.000 172.000 174.014 -2.014 RESID 130 (N): CA 50.223 50.223 50.650 -0.427 RESID 130 (N): CB 39.666 39.666 39.797 -0.131 RESID 130 (N): H 8.072 8.072 8.220 -0.148 RESID 131 (P): HA 4.550 4.550 4.482 0.068 RESID 131 (P): C 176.400 176.400 176.152 0.248 RESID 131 (P): CA 63.500 63.500 63.925 -0.425 RESID 131 (P): CB 32.300 32.300 31.600 0.700 RESID 132 (E): N 119.000 119.000 118.922 0.078 RESID 132 (E): HA 5.020 5.020 4.811 0.209 RESID 132 (E): C 174.200 174.200 175.164 -0.964 RESID 132 (E): CA 53.000 53.000 53.230 -0.230 RESID 132 (E): CB 29.700 29.700 29.380 0.321 RESID 132 (E): H 7.690 7.690 8.048 -0.358 RESID 133 (P): HA 4.000 4.000 4.227 -0.227 RESID 133 (P): C 177.391 177.391 178.230 -0.839 RESID 133 (P): CA 65.469 65.469 65.147 0.322 RESID 133 (P): CB 32.145 32.145 31.933 0.212 RESID 134 (E): N 122.846 122.846 118.130 4.716 RESID 134 (E): HA 5.220 5.220 4.288 0.932 RESID 134 (E): C 178.385 178.385 178.854 -0.469 RESID 134 (E): CA 57.592 57.592 59.075 -1.482 RESID 134 (E): CB 26.590 26.590 28.678 -2.088 RESID 134 (E): H 10.707 10.707 8.812 1.895 RESID 135 (T): N 113.016 113.016 111.682 1.334 RESID 135 (T): HA 4.182 4.182 4.232 -0.050 RESID 135 (T): C 176.460 176.460 175.354 1.106 RESID 135 (T): CA 64.752 64.752 65.011 -0.259 RESID 135 (T): CB 69.248 69.248 68.887 0.361 RESID 135 (T): H 8.168 8.168 8.179 -0.011 RESID 136 (E): N 118.978 118.978 121.385 -2.407 RESID 136 (E): HA 4.564 4.564 4.521 0.043 RESID 136 (E): C 178.370 178.370 178.581 -0.211 RESID 136 (E): CA 56.913 56.913 58.036 -1.123 RESID 136 (E): CB 32.100 32.100 30.856 1.244 RESID 136 (E): H 7.680 7.680 7.716 -0.036 RESID 137 (S): N 116.501 116.501 115.945 0.556 RESID 137 (S): HA 4.033 4.033 4.265 -0.232 RESID 137 (S): C 175.670 175.670 176.708 -1.038 RESID 137 (S): CA 62.330 62.330 61.909 0.421 RESID 137 (S): CB 61.380 61.380 63.137 -1.757 RESID 137 (S): H 8.824 8.824 8.485 0.339 RESID 138 (N): N 123.517 123.517 121.324 2.193 RESID 138 (N): HA 4.591 4.591 4.752 -0.161 RESID 138 (N): C 175.700 175.700 175.477 0.223 RESID 138 (N): CA 57.486 57.486 56.888 0.598 RESID 138 (N): CB 34.253 34.253 35.962 -1.709 RESID 138 (N): H 8.564 8.564 8.305 0.259 RESID 139 (P): HA 4.455 4.455 4.407 0.048 RESID 139 (P): C 180.033 180.033 178.769 1.264 RESID 139 (P): CA 65.610 65.610 65.469 0.141 RESID 139 (P): CB 30.536 30.536 31.511 -0.975 RESID 140 (W): N 119.700 119.700 122.060 -2.360 RESID 140 (W): HA 4.333 4.333 4.463 -0.130 RESID 140 (W): C 179.195 179.195 178.073 1.122 RESID 140 (W): CA 62.180 62.180 61.940 0.240 RESID 140 (W): CB 30.751 30.751 29.470 1.281 RESID 140 (W): H 7.057 7.057 7.600 -0.543 RESID 141 (V): N 122.879 122.879 119.001 3.878 RESID 141 (V): HA 3.736 3.736 3.572 0.164 RESID 141 (V): C 177.416 177.416 178.366 -0.950 RESID 141 (V): CA 66.716 66.716 67.113 -0.397 RESID 141 (V): CB 31.432 31.432 31.602 -0.170 RESID 141 (V): H 9.629 9.629 8.834 0.795 RESID 142 (E): N 119.965 119.965 119.757 0.208 RESID 142 (E): HA 3.732 3.732 4.046 -0.314 RESID 142 (E): C 178.800 178.800 178.549 0.251 RESID 142 (E): CA 59.332 59.332 59.201 0.131 RESID 142 (E): CB 29.560 29.560 29.667 -0.107 RESID 142 (E): H 8.551 8.551 8.138 0.413 RESID 143 (H): N 115.364 115.364 118.331 -2.967 RESID 143 (H): HA 4.290 4.290 4.419 -0.129 RESID 143 (H): C 177.840 177.840 176.580 1.260 RESID 143 (H): CA 59.363 59.363 59.416 -0.053 RESID 143 (H): CB 29.362 29.362 30.103 -0.741 RESID 143 (H): H 7.380 7.380 7.696 -0.316 RESID 144 (W): N 126.680 126.680 122.386 4.294 RESID 144 (W): HA 3.334 3.334 3.966 -0.632 RESID 144 (W): C 178.200 178.200 178.370 -0.170 RESID 144 (W): CA 62.960 62.960 60.825 2.135 RESID 144 (W): CB 28.525 28.525 28.421 0.104 RESID 144 (W): H 9.215 9.215 8.594 0.621 RESID 145 (G): N 100.130 100.130 105.441 -5.311 RESID 145 (G): C 177.391 177.391 175.426 1.965 RESID 145 (G): CA 46.760 46.760 47.094 -0.335 RESID 145 (G): H 8.834 8.834 8.699 0.135 RESID 146 (T): N 110.831 110.831 113.093 -2.262 RESID 146 (T): HA 4.319 4.319 4.055 0.264 RESID 146 (T): C 175.574 175.574 175.465 0.109 RESID 146 (T): CA 63.260 63.260 64.334 -1.074 RESID 146 (T): CB 69.660 69.660 68.583 1.077 RESID 146 (T): H 7.594 7.594 7.552 0.042 RESID 147 (L): N 120.678 120.678 119.798 0.880 RESID 147 (L): HA 4.058 4.058 4.163 -0.105 RESID 147 (L): C 177.176 177.176 176.155 1.021 RESID 147 (L): CA 54.314 54.314 55.563 -1.250 RESID 147 (L): CB 41.228 41.228 41.356 -0.128 RESID 147 (L): H 7.458 7.458 7.531 -0.073 RESID 148 (L): N 117.062 117.062 118.092 -1.030 RESID 148 (L): HA 3.718 3.718 3.889 -0.171 RESID 148 (L): C 175.570 175.570 177.287 -1.717 RESID 148 (L): CA 53.951 53.951 54.442 -0.491 RESID 148 (L): CB 39.600 39.600 40.525 -0.925 RESID 148 (L): H 6.482 6.482 7.020 -0.538 N HA C CA CB H RESID 3 (E): 1.044 -0.197 -0.570 0.630 -0.788 0.075 RESID 4 (I): -4.557 0.280 0.429 -0.290 3.667 -0.244 RESID 5 (G): 4.217 ----- -1.727 0.056 ----- 0.246 RESID 6 (I): 0.714 0.097 -0.583 -0.685 -1.999 -0.219 RESID 7 (F): -0.396 -0.556 -0.112 1.959 0.416 -0.694 RESID 8 (V): 1.895 0.058 -0.074 1.176 0.894 0.724 RESID 9 (G): -3.678 ----- -0.528 0.731 ----- 0.231 RESID 12 (Y): ----- 0.371 -0.799 -1.759 -0.215 ----- RESID 13 (G): -2.210 ----- 1.640 1.312 ----- -0.203 RESID 17 (L): ----- 0.320 1.441 0.493 -0.353 ----- RESID 18 (V): -0.222 -0.226 0.568 1.068 0.148 -0.135 RESID 19 (A): 0.062 -0.108 -1.180 -0.038 2.060 -0.300 RESID 20 (E): 0.875 0.020 1.488 0.345 -0.043 0.617 RESID 21 (E): 1.607 -0.078 0.554 0.131 0.213 0.809 RESID 22 (A): -1.612 -0.026 -0.539 -0.895 -0.533 -0.448 RESID 23 (E): -0.183 -0.586 -0.199 0.574 -0.691 -0.008 RESID 24 (A): 0.436 -0.079 1.247 0.435 -0.648 -0.024 RESID 25 (I): 0.831 -0.030 0.501 -0.916 0.857 -0.703 RESID 26 (L): -1.025 0.055 0.172 -0.430 -0.068 -0.101 RESID 27 (T): 2.125 0.193 2.650 -0.572 -0.084 0.453 RESID 28 (A): 3.775 0.039 -0.026 0.870 -0.542 0.003 RESID 29 (Q): -0.994 -0.005 -0.377 -0.321 -0.306 -0.768 RESID 30 (G): 0.299 ----- 0.849 0.048 ----- 0.350 RESID 31 (H): 1.413 -0.003 0.744 1.208 0.656 -0.302 RESID 32 (K): 0.359 0.138 -0.137 0.022 0.802 -0.141 RESID 33 (A): 0.541 0.143 -1.162 -0.464 0.917 0.905 RESID 34 (T): -0.785 -0.344 -1.810 0.319 -0.713 -1.004 RESID 35 (V): 1.179 -0.114 -0.778 -0.537 0.602 -0.371 RESID 36 (F): -0.118 -0.103 -0.191 0.999 0.025 0.032 RESID 37 (E): -0.689 0.075 -0.123 -0.466 0.715 -0.225 RESID 38 (D): -1.888 0.399 -0.698 0.246 0.078 0.858 RESID 39 (P): ----- 0.077 0.082 -0.482 1.244 ----- RESID 40 (E): -1.788 0.225 -0.869 -0.559 2.132 0.446 RESID 41 (L): -0.196 -0.367 1.193 0.950 -0.049 0.494 RESID 42 (S): -3.453 -0.231 1.073 0.733 -0.742 -0.119 RESID 43 (D): -1.145 -0.158 -0.216 0.876 1.862 -0.412 RESID 44 (W): -2.721 -0.316 -0.588 1.016 -0.042 0.146 RESID 45 (L): -6.937 0.142 0.306 -0.891 -0.066 -1.014 RESID 46 (P): ----- 0.157 -0.473 0.594 0.722 ----- RESID 47 (Y): -4.080 -0.499 -2.309 1.946 0.340 0.015 RESID 48 (Q): -4.255 -0.035 -1.635 -0.298 2.255 -0.216 RESID 49 (D): 1.263 -0.052 0.955 -1.845 -1.120 -0.457 RESID 50 (K): 5.006 -0.001 -2.164 -0.228 -2.736 0.212 RESID 51 (Y): 2.336 0.305 -0.488 0.939 1.735 0.009 RESID 52 (V): -1.574 0.409 -0.151 -1.405 0.907 0.397 RESID 53 (L): 1.114 -0.321 0.492 -1.046 -1.331 -0.031 RESID 54 (V): 0.651 -0.158 -0.321 0.232 -0.750 -0.548 RESID 55 (V): -1.039 0.397 0.545 -1.294 -0.190 -0.335 RESID 56 (T): -5.510 0.597 -0.073 -1.019 0.322 -0.291 RESID 57 (S): ----- 0.186 ----- 1.001 0.002 -0.232 RESID 58 (T): ----- ----- ----- ----- ----- -0.381 RESID 59 (T): ----- 0.860 ----- -4.995 4.071 1.487 RESID 60 (G): ----- ----- ----- 0.665 ----- ----- RESID 61 (Q): ----- 0.125 -0.669 0.019 0.292 ----- RESID 62 (G): 0.028 ----- -0.577 0.831 ----- -0.089 RESID 63 (D): -0.105 -0.081 ----- 1.218 -0.539 -0.977 RESID 64 (L): ----- -0.156 ----- 1.472 -2.317 0.466 RESID 65 (P): ----- -0.097 ----- -0.382 -0.022 ----- RESID 66 (D): 0.049 -0.023 ----- 1.113 0.146 -0.326 RESID 67 (S): ----- -0.132 0.778 0.449 -0.199 ----- RESID 68 (I): 0.277 0.639 -1.636 -0.398 3.410 0.249 RESID 69 (V): 2.214 -0.048 -0.411 -0.660 1.383 -1.109 RESID 70 (P): ----- -0.026 1.706 0.539 -0.545 ----- RESID 71 (L): -1.320 -0.119 -1.601 0.018 -0.178 0.180 RESID 72 (F): 0.198 -0.188 -1.191 0.172 0.935 -0.687 RESID 73 (Q): -0.780 -0.262 -0.842 -0.646 0.003 0.378 RESID 74 (G): -1.001 ----- -0.577 0.582 ----- -0.100 RESID 75 (I): 0.816 -0.337 1.628 0.467 0.542 0.050 RESID 76 (K): 1.015 -0.507 -0.247 0.533 0.335 0.186 RESID 77 (D): -2.414 -0.126 0.904 0.433 -0.727 0.286 RESID 78 (S): -3.385 0.323 -0.524 -0.399 0.662 0.376 RESID 79 (L): -0.160 0.417 -2.564 -2.693 -3.079 -0.543 RESID 80 (G): 2.058 ----- 0.008 -0.208 ----- -0.561 RESID 81 (F): 1.512 0.405 1.938 -0.166 -1.048 0.498 RESID 82 (Q): 3.943 0.092 -1.228 1.797 1.863 2.152 RESID 83 (P): ----- -0.051 1.454 -0.743 -0.801 ----- RESID 84 (N): 1.123 -0.066 -0.291 -0.546 -0.900 0.668 RESID 85 (L): 1.427 -0.406 0.540 1.066 -0.729 -0.449 RESID 86 (R): 3.802 0.747 1.002 0.188 -1.359 -0.452 RESID 87 (Y): -1.707 1.083 -0.353 -1.204 3.028 0.573 RESID 88 (G): 2.266 ----- 1.257 1.043 ----- 0.342 RESID 89 (V): 1.648 0.084 -0.685 1.635 1.614 -0.620 RESID 90 (I): 0.818 0.052 -0.587 0.444 0.923 -0.032 RESID 91 (A): -0.924 -0.021 -1.762 -0.912 1.274 0.439 RESID 92 (L): ----- -0.170 1.008 0.941 -2.950 ----- RESID 93 (G): 4.024 ----- 0.278 0.111 ----- 0.357 RESID 94 (D): -0.322 -0.088 -0.970 1.497 1.889 -0.321 RESID 95 (S): 4.611 -0.392 -0.208 -0.833 -1.124 -0.555 RESID 96 (S): 2.963 -0.010 -0.600 0.094 -0.420 0.725 RESID 97 (Y): 1.552 0.295 0.671 -1.208 -0.317 -0.156 RESID 98 (V): -1.753 0.067 -0.064 0.209 -0.543 -0.336 RESID 99 (N): 3.387 0.132 -1.489 -1.471 0.132 -0.335 RESID 100 (F): 1.082 0.478 -0.934 -3.174 1.944 -0.497 RESID 101 (C): ----- -0.681 ----- 6.577 -1.472 1.468 RESID 102 (N): ----- -0.202 ----- 0.090 0.346 -0.639 RESID 103 (G): ----- ----- -0.197 0.548 ----- ----- RESID 104 (G): -2.795 ----- -1.420 1.535 ----- -0.738 RESID 105 (K): -1.582 -0.036 0.735 0.606 -0.402 0.219 RESID 106 (Q): 0.856 0.023 1.037 -0.149 0.120 0.007 RESID 107 (F): 3.759 -0.040 0.745 0.420 0.349 -0.016 RESID 108 (D): -3.411 -0.190 -1.128 0.520 3.079 0.286 RESID 109 (A): -3.802 -0.058 0.713 0.186 -0.279 0.120 RESID 110 (L): 0.292 0.035 -1.206 0.086 0.723 0.258 RESID 111 (L): 0.243 -0.082 0.713 0.229 -2.394 0.250 RESID 112 (Q): 2.123 0.017 3.128 1.486 1.027 0.603 RESID 113 (E): 5.309 0.034 0.696 1.093 -0.256 0.372 RESID 114 (Q): -1.582 0.246 -2.467 -1.058 -4.971 -0.061 RESID 115 (S): -0.402 -0.247 -1.627 1.989 -3.076 -0.153 RESID 116 (A): -4.923 0.556 0.313 -0.966 1.088 0.241 RESID 117 (Q): -0.742 0.025 -1.856 -0.759 -0.494 -0.190 RESID 118 (R): 8.020 -1.959 1.561 1.466 -3.204 0.166 RESID 119 (V): 10.080 -0.228 0.639 1.325 -1.503 0.659 RESID 120 (G): -0.411 ----- -0.845 -1.637 ----- 0.427 RESID 121 (E): -2.531 -0.115 0.516 -0.457 0.504 0.169 RESID 122 (M): 0.321 -0.455 0.413 2.139 0.898 0.350 RESID 123 (L): 7.098 -0.011 -1.121 0.554 -1.274 0.217 RESID 124 (L): 1.191 0.317 0.279 0.339 -1.348 0.171 RESID 125 (I): -0.285 -0.097 -0.416 0.522 -1.170 0.380 RESID 126 (D): -0.607 -0.493 0.157 -0.282 -0.670 0.529 RESID 127 (A): -0.263 -0.213 -0.431 -0.119 -0.308 0.602 RESID 128 (S): -0.319 -0.030 -0.642 0.989 -0.031 0.020 RESID 129 (E): 0.757 -0.034 -0.049 -0.447 -0.092 -0.261 RESID 130 (N): -2.417 0.027 -2.014 -0.427 -0.131 -0.148 RESID 131 (P): ----- 0.068 0.248 -0.425 0.700 ----- RESID 132 (E): 0.078 0.209 -0.964 -0.230 0.321 -0.358 RESID 133 (P): ----- -0.227 -0.839 0.322 0.212 ----- RESID 134 (E): 4.716 0.932 -0.469 -1.482 -2.088 1.895 RESID 135 (T): 1.334 -0.050 1.106 -0.259 0.361 -0.011 RESID 136 (E): -2.407 0.043 -0.211 -1.123 1.244 -0.036 RESID 137 (S): 0.556 -0.232 -1.038 0.421 -1.757 0.339 RESID 138 (N): 2.193 -0.161 0.223 0.598 -1.709 0.259 RESID 139 (P): ----- 0.048 1.264 0.141 -0.975 ----- RESID 140 (W): -2.360 -0.130 1.122 0.240 1.281 -0.543 RESID 141 (V): 3.878 0.164 -0.950 -0.397 -0.170 0.795 RESID 142 (E): 0.208 -0.314 0.251 0.131 -0.107 0.413 RESID 143 (H): -2.967 -0.129 1.260 -0.053 -0.741 -0.316 RESID 144 (W): 4.294 -0.632 -0.170 2.135 0.104 0.621 RESID 145 (G): -5.311 ----- 1.965 -0.335 ----- 0.135 RESID 146 (T): -2.262 0.264 0.109 -1.074 1.077 0.042 RESID 147 (L): 0.880 -0.105 1.021 -1.250 -0.128 -0.073 RESID 148 (L): -1.030 -0.171 -1.717 -0.491 -0.925 -0.538 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 120 Average Difference: -0.195 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 154 Average Difference: 0.003 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 132 Average Difference: 0.109 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 141 Average Difference: -0.100 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 127 Average Difference: 0.031 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 126 Average Difference: -0.050 +/- 0.534 ppm