For BMRB entry 19220: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.428 -0.568 RESID 2 (F): HA 4.669 4.669 4.503 0.166 RESID 2 (F): C 175.375 175.375 175.390 -0.015 RESID 2 (F): CA 57.420 57.420 59.235 -1.815 RESID 2 (F): CB 39.560 39.560 39.230 0.330 RESID 2 (F): H 8.310 8.310 8.383 -0.073 RESID 3 (N): N 120.218 120.218 119.162 1.056 RESID 3 (N): HA 4.660 4.660 4.793 -0.133 RESID 3 (N): C 174.878 174.878 173.614 1.264 RESID 3 (N): CA 53.830 53.830 54.504 -0.674 RESID 3 (N): CB 39.494 39.494 39.348 0.146 RESID 3 (N): H 8.600 8.600 8.229 0.371 RESID 4 (N): N 119.180 119.180 121.113 -1.933 RESID 4 (N): HA 4.661 4.661 4.617 0.044 RESID 4 (N): C 175.395 175.395 175.664 -0.269 RESID 4 (N): CA 54.060 54.060 52.174 1.886 RESID 4 (N): CB 38.590 38.590 39.971 -1.381 RESID 4 (N): H 8.509 8.509 8.246 0.263 RESID 5 (H): N 119.307 119.307 118.453 0.854 RESID 5 (H): HA 4.605 4.605 4.255 0.350 RESID 5 (H): C 176.254 176.254 177.711 -1.457 RESID 5 (H): CA 57.540 57.540 60.210 -2.670 RESID 5 (H): CB 29.730 29.730 29.858 -0.128 RESID 5 (H): H 8.463 8.463 8.524 -0.061 RESID 6 (E): N 121.109 121.109 119.714 1.395 RESID 6 (E): HA 4.203 4.203 4.154 0.049 RESID 6 (E): C 178.146 178.146 179.096 -0.950 RESID 6 (E): CA 58.250 58.250 59.206 -0.956 RESID 6 (E): CB 29.800 29.800 29.792 0.008 RESID 6 (E): H 8.416 8.416 8.049 0.367 RESID 7 (I): N 119.745 119.745 120.269 -0.524 RESID 7 (I): HA 3.883 3.883 3.837 0.046 RESID 7 (I): C 176.770 176.770 178.109 -1.339 RESID 7 (I): CA 62.600 62.600 63.811 -1.211 RESID 7 (I): CB 37.050 37.050 36.887 0.163 RESID 7 (I): H 8.218 8.218 8.017 0.201 RESID 8 (D): N 120.081 120.081 120.808 -0.727 RESID 8 (D): HA 4.333 4.333 4.331 0.002 RESID 8 (D): C 178.870 178.870 178.441 0.429 RESID 8 (D): CA 57.170 57.170 58.129 -0.959 RESID 8 (D): CB 40.700 40.700 40.880 -0.180 RESID 8 (D): H 8.415 8.415 8.765 -0.350 RESID 9 (T): N 115.764 115.764 117.036 -1.272 RESID 9 (T): HA 4.035 4.035 3.980 0.055 RESID 9 (T): C 176.620 176.620 176.508 0.112 RESID 9 (T): CA 65.760 65.760 67.594 -1.834 RESID 9 (T): CB 68.760 68.760 68.938 -0.177 RESID 9 (T): H 8.026 8.026 7.534 0.492 RESID 10 (I): N 123.792 123.792 122.765 1.027 RESID 10 (I): HA 3.836 3.836 3.666 0.170 RESID 10 (I): C 179.750 179.750 177.563 2.187 RESID 10 (I): CA 63.730 63.730 65.886 -2.156 RESID 10 (I): CB 38.240 38.240 37.885 0.355 RESID 10 (I): H 7.977 7.977 8.299 -0.322 RESID 11 (L): N 117.855 117.855 120.070 -2.215 RESID 11 (L): HA 3.979 3.979 3.812 0.167 RESID 11 (L): C 178.950 178.950 179.300 -0.350 RESID 11 (L): CA 57.840 57.840 58.226 -0.386 RESID 11 (L): CB 41.360 41.360 40.456 0.904 RESID 11 (L): H 8.301 8.301 8.644 -0.343 RESID 12 (S): N 114.650 114.650 115.945 -1.295 RESID 12 (S): HA 3.935 3.935 4.018 -0.083 RESID 12 (S): C 176.870 176.870 176.562 0.308 RESID 12 (S): CA 62.000 62.000 62.610 -0.610 RESID 12 (S): CB 62.290 62.290 62.789 -0.499 RESID 12 (S): H 8.304 8.304 8.306 -0.002 RESID 13 (T): N 117.362 117.362 120.266 -2.904 RESID 13 (T): HA 3.907 3.907 3.909 -0.002 RESID 13 (T): C 176.600 176.600 176.373 0.227 RESID 13 (T): CA 66.290 66.290 67.267 -0.977 RESID 13 (T): CB 68.950 68.950 68.634 0.316 RESID 13 (T): H 7.881 7.881 8.053 -0.172 RESID 14 (L): N 120.121 120.121 121.881 -1.760 RESID 14 (L): HA 4.216 4.216 3.708 0.508 RESID 14 (L): C 177.610 177.610 178.629 -1.019 RESID 14 (L): CA 57.620 57.620 58.243 -0.623 RESID 14 (L): CB 41.830 41.830 41.193 0.638 RESID 14 (L): H 7.537 7.537 8.590 -1.053 RESID 15 (R): N 119.710 119.710 116.878 2.832 RESID 15 (R): HA 2.303 2.303 3.943 -1.640 RESID 15 (R): C 177.650 177.650 178.209 -0.559 RESID 15 (R): CA 59.050 59.050 58.930 0.120 RESID 15 (R): CB 29.780 29.780 30.128 -0.348 RESID 15 (R): H 8.026 8.026 7.894 0.132 RESID 16 (M): N 113.235 113.235 116.636 -3.401 RESID 16 (M): HA 4.083 4.083 4.233 -0.150 RESID 16 (M): C 177.880 177.880 177.831 0.049 RESID 16 (M): CA 57.670 57.670 58.446 -0.776 RESID 16 (M): CB 32.250 32.250 33.010 -0.760 RESID 16 (M): H 7.189 7.189 8.125 -0.936 RESID 17 (E): N 116.908 116.908 116.437 0.471 RESID 17 (E): HA 4.289 4.289 4.297 -0.008 RESID 17 (E): C 176.330 176.330 177.144 -0.814 RESID 17 (E): CA 56.400 56.400 57.016 -0.616 RESID 17 (E): CB 31.660 31.660 30.263 1.397 RESID 17 (E): H 7.148 7.148 8.162 -1.014 RESID 18 (A): N 122.694 122.694 121.454 1.240 RESID 18 (A): HA 4.318 4.318 4.166 0.152 RESID 18 (A): C 176.850 176.850 177.335 -0.485 RESID 18 (A): CA 51.490 51.490 52.197 -0.707 RESID 18 (A): CB 21.132 21.132 19.824 1.308 RESID 18 (A): H 7.531 7.531 7.926 -0.395 RESID 19 (D): N 123.564 123.564 123.009 0.555 RESID 19 (D): HA 4.662 4.662 4.741 -0.079 RESID 19 (D): CA 53.170 53.170 52.539 0.631 RESID 19 (D): CB 43.650 43.650 42.606 1.044 RESID 19 (D): H 8.728 8.728 8.113 0.615 RESID 20 (P): HA 2.507 2.507 3.108 -0.601 RESID 20 (P): C 178.873 178.873 178.052 0.821 RESID 20 (P): CA 64.314 64.314 64.664 -0.350 RESID 20 (P): CB 31.850 31.850 31.708 0.142 RESID 21 (S): N 115.315 115.315 115.016 0.299 RESID 21 (S): HA 4.132 4.132 4.147 -0.015 RESID 21 (S): C 176.140 176.140 175.905 0.235 RESID 21 (S): CA 61.561 61.561 61.515 0.046 RESID 21 (S): CB 62.602 62.602 62.949 -0.347 RESID 21 (S): H 8.673 8.673 8.656 0.017 RESID 22 (L): N 118.660 118.660 119.871 -1.211 RESID 22 (L): HA 4.592 4.592 4.033 0.559 RESID 22 (L): C 178.530 178.530 177.925 0.605 RESID 22 (L): CA 54.410 54.410 55.928 -1.518 RESID 22 (L): CB 42.960 42.960 41.541 1.419 RESID 22 (L): H 8.408 8.408 7.851 0.557 RESID 23 (H): N 121.418 121.418 119.092 2.326 RESID 23 (H): HA 4.571 4.571 4.428 0.143 RESID 23 (H): CA 61.010 61.010 61.232 -0.222 RESID 23 (H): CB 28.960 28.960 27.513 1.447 RESID 23 (H): H 7.945 7.945 7.791 0.154 RESID 24 (P): HA 4.360 4.360 4.208 0.152 RESID 24 (P): C 179.200 179.200 178.221 0.979 RESID 24 (P): CA 66.250 66.250 66.284 -0.034 RESID 24 (P): CB 31.370 31.370 31.264 0.106 RESID 25 (L): N 114.512 114.512 118.539 -4.027 RESID 25 (L): HA 3.683 3.683 4.077 -0.394 RESID 25 (L): C 177.400 177.400 178.033 -0.633 RESID 25 (L): CA 57.151 57.151 57.487 -0.336 RESID 25 (L): CB 40.740 40.740 41.500 -0.760 RESID 25 (L): H 7.201 7.201 7.810 -0.609 RESID 26 (F): N 115.083 115.083 118.430 -3.347 RESID 26 (F): HA 3.379 3.379 4.218 -0.839 RESID 26 (F): C 178.470 178.470 178.084 0.386 RESID 26 (F): CA 62.290 62.290 60.590 1.700 RESID 26 (F): CB 38.503 38.503 38.073 0.430 RESID 26 (F): H 7.249 7.249 8.336 -1.087 RESID 27 (E): N 119.115 119.115 119.547 -0.432 RESID 27 (E): HA 4.000 4.000 3.997 0.003 RESID 27 (E): C 179.180 179.180 179.204 -0.024 RESID 27 (E): CA 59.310 59.310 60.277 -0.967 RESID 27 (E): CB 29.160 29.160 28.979 0.181 RESID 27 (E): H 7.303 7.303 8.572 -1.269 RESID 28 (Q): N 119.304 119.304 118.385 0.919 RESID 28 (Q): HA 3.273 3.273 3.877 -0.604 RESID 28 (Q): C 177.270 177.270 178.254 -0.984 RESID 28 (Q): CA 58.750 58.750 58.231 0.519 RESID 28 (Q): CB 26.840 26.840 28.268 -1.428 RESID 28 (Q): H 7.099 7.099 7.665 -0.566 RESID 29 (F): N 117.236 117.236 123.290 -6.054 RESID 29 (F): HA 4.515 4.515 4.417 0.098 RESID 29 (F): C 177.500 177.500 177.217 0.283 RESID 29 (F): CA 56.550 56.550 61.423 -4.873 RESID 29 (F): CB 37.650 37.650 39.491 -1.841 RESID 29 (F): H 8.522 8.522 8.372 0.150 RESID 30 (E): N 115.350 115.350 120.259 -4.909 RESID 30 (E): HA 3.832 3.832 3.860 -0.028 RESID 30 (E): C 177.860 177.860 178.723 -0.863 RESID 30 (E): CA 59.610 59.610 60.050 -0.440 RESID 30 (E): CB 30.210 30.210 29.593 0.617 RESID 30 (E): H 7.331 7.331 8.743 -1.412 RESID 31 (K): N 118.781 118.781 119.644 -0.863 RESID 31 (K): HA 4.066 4.066 4.075 -0.009 RESID 31 (K): C 178.590 178.590 178.737 -0.147 RESID 31 (K): CA 58.790 58.790 58.697 0.093 RESID 31 (K): CB 32.670 32.670 31.619 1.051 RESID 31 (K): H 7.571 7.571 7.713 -0.142 RESID 32 (F): N 115.669 115.669 119.353 -3.684 RESID 32 (F): HA 4.549 4.549 4.151 0.398 RESID 32 (F): C 178.050 178.050 177.831 0.219 RESID 32 (F): CA 58.010 58.010 61.160 -3.150 RESID 32 (F): CB 38.170 38.170 38.164 0.006 RESID 32 (F): H 8.930 8.930 8.312 0.618 RESID 33 (Y): N 118.327 118.327 120.085 -1.758 RESID 33 (Y): HA 3.809 3.809 3.738 0.071 RESID 33 (Y): C 178.300 178.300 178.127 0.173 RESID 33 (Y): CA 61.920 61.920 61.388 0.532 RESID 33 (Y): CB 38.700 38.700 38.346 0.354 RESID 33 (Y): H 8.079 8.079 8.358 -0.279 RESID 34 (E): N 121.381 121.381 119.975 1.406 RESID 34 (E): HA 3.822 3.822 4.120 -0.298 RESID 34 (E): C 178.400 178.400 178.634 -0.234 RESID 34 (E): CA 59.640 59.640 59.729 -0.089 RESID 34 (E): CB 29.035 29.035 29.625 -0.590 RESID 34 (E): H 8.034 8.034 8.320 -0.286 RESID 35 (E): N 114.457 114.457 116.300 -1.843 RESID 35 (E): HA 4.099 4.099 4.200 -0.101 RESID 35 (E): C 174.250 174.250 175.339 -1.089 RESID 35 (E): CA 56.050 56.050 55.447 0.603 RESID 35 (E): CB 30.290 30.290 29.284 1.006 RESID 35 (E): H 7.775 7.775 7.693 0.082 RESID 36 (K): N 116.469 116.469 113.580 2.889 RESID 36 (K): HA 1.932 1.932 2.551 -0.619 RESID 36 (K): C 174.800 174.800 175.355 -0.555 RESID 36 (K): CA 55.810 55.810 56.626 -0.816 RESID 36 (K): CB 32.640 32.640 28.900 3.740 RESID 36 (K): H 7.211 7.211 7.495 -0.284 RESID 37 (L): N 120.632 120.632 120.811 -0.179 RESID 37 (L): HA 4.378 4.378 3.944 0.434 RESID 37 (L): C 177.040 177.040 176.824 0.216 RESID 37 (L): CA 51.720 51.720 53.978 -2.258 RESID 37 (L): CB 39.610 39.610 39.675 -0.065 RESID 37 (L): H 7.888 7.888 8.071 -0.183 RESID 38 (W): N 120.793 120.793 121.967 -1.174 RESID 38 (W): HA 4.300 4.300 3.708 0.592 RESID 38 (W): C 178.610 178.610 177.898 0.712 RESID 38 (W): CA 59.180 59.180 60.240 -1.060 RESID 38 (W): CB 30.350 30.350 28.307 2.043 RESID 38 (W): H 6.682 6.682 7.399 -0.717 RESID 39 (F): N 120.261 120.261 116.135 4.126 RESID 39 (F): HA 4.346 4.346 4.392 -0.046 RESID 39 (F): C 178.660 178.660 177.685 0.975 RESID 39 (F): CA 61.920 61.920 60.482 1.438 RESID 39 (F): CB 38.090 38.090 37.801 0.289 RESID 39 (F): H 8.994 8.994 7.561 1.433 RESID 40 (Q): N 122.518 122.518 118.655 3.863 RESID 40 (Q): HA 3.660 3.660 3.918 -0.258 RESID 40 (Q): C 178.620 178.620 178.371 0.249 RESID 40 (Q): CA 59.880 59.880 57.118 2.762 RESID 40 (Q): CB 25.511 25.511 27.340 -1.829 RESID 40 (Q): H 8.455 8.455 7.613 0.842 RESID 41 (L): N 119.549 119.549 122.496 -2.947 RESID 41 (L): HA 4.354 4.354 4.209 0.145 RESID 41 (L): C 178.570 178.570 178.664 -0.094 RESID 41 (L): CA 58.200 58.200 58.379 -0.179 RESID 41 (L): CB 41.620 41.620 41.635 -0.014 RESID 41 (L): H 8.560 8.560 8.538 0.022 RESID 42 (S): N 115.395 115.395 115.087 0.308 RESID 42 (S): HA 4.554 4.554 4.448 0.106 RESID 42 (S): C 176.160 176.160 176.914 -0.754 RESID 42 (S): CA 61.680 61.680 62.998 -1.318 RESID 42 (S): CB 62.800 62.800 63.097 -0.297 RESID 42 (S): H 8.538 8.538 8.150 0.388 RESID 43 (E): N 124.101 124.101 122.470 1.631 RESID 43 (E): HA 4.152 4.152 4.162 -0.010 RESID 43 (E): C 177.360 177.360 178.743 -1.383 RESID 43 (E): CA 60.190 60.190 59.418 0.772 RESID 43 (E): CB 29.750 29.750 29.167 0.583 RESID 43 (E): H 7.823 7.823 8.188 -0.365 RESID 44 (S): N 118.030 118.030 117.654 0.376 RESID 44 (S): HA 4.373 4.373 4.330 0.043 RESID 44 (S): C 176.600 176.600 176.871 -0.271 RESID 44 (S): CA 63.680 63.680 62.572 1.108 RESID 44 (S): CB 63.200 63.200 63.176 0.024 RESID 44 (S): H 8.275 8.275 8.502 -0.227 RESID 45 (L): N 122.600 122.600 122.172 0.428 RESID 45 (L): HA 4.005 4.005 4.064 -0.059 RESID 45 (L): C 178.640 178.640 178.851 -0.211 RESID 45 (L): CA 58.240 58.240 58.089 0.151 RESID 45 (L): CB 40.420 40.420 41.521 -1.101 RESID 45 (L): H 8.931 8.931 8.627 0.304 RESID 46 (T): N 119.400 119.400 116.834 2.566 RESID 46 (T): HA 4.269 4.269 4.232 0.037 RESID 46 (T): C 175.550 175.550 176.557 -1.007 RESID 46 (T): CA 67.630 67.630 67.567 0.063 RESID 46 (T): CB 69.180 69.180 68.703 0.477 RESID 46 (T): H 8.965 8.965 8.545 0.420 RESID 47 (K): N 119.092 119.092 121.755 -2.663 RESID 47 (K): HA 4.148 4.148 4.137 0.011 RESID 47 (K): C 179.140 179.140 178.683 0.457 RESID 47 (K): CA 59.600 59.600 59.273 0.327 RESID 47 (K): CB 32.380 32.380 32.403 -0.023 RESID 47 (K): H 7.570 7.570 8.261 -0.691 RESID 48 (F): N 118.804 118.804 119.449 -0.645 RESID 48 (F): HA 3.895 3.895 4.202 -0.307 RESID 48 (F): C 177.500 177.500 176.841 0.659 RESID 48 (F): CA 62.250 62.250 58.165 4.085 RESID 48 (F): CB 40.060 40.060 39.221 0.840 RESID 48 (F): H 8.078 8.078 8.047 0.031 RESID 49 (F): N 118.774 118.774 120.433 -1.659 RESID 49 (F): HA 3.800 3.800 4.001 -0.201 RESID 49 (F): C 174.500 174.500 176.641 -2.141 RESID 49 (F): CA 63.160 63.160 60.563 2.597 RESID 49 (F): CB 38.850 38.850 39.460 -0.610 RESID 49 (F): H 9.302 9.302 8.545 0.757 RESID 50 (D): N 115.369 115.369 118.243 -2.874 RESID 50 (D): HA 4.754 4.754 4.433 0.321 RESID 50 (D): C 176.390 176.390 175.727 0.663 RESID 50 (D): CA 54.540 54.540 55.291 -0.751 RESID 50 (D): CB 41.590 41.590 41.523 0.067 RESID 50 (D): H 7.704 7.704 7.889 -0.185 RESID 51 (D): N 122.112 122.112 117.163 4.949 RESID 51 (D): HA 4.495 4.495 4.761 -0.266 RESID 51 (D): C 178.340 178.340 174.142 4.198 RESID 51 (D): CA 54.170 54.170 52.924 1.246 RESID 51 (D): CB 42.800 42.800 44.381 -1.581 RESID 51 (D): H 7.152 7.152 7.582 -0.430 RESID 52 (A): N 132.490 132.490 122.571 9.919 RESID 52 (A): HA 3.983 3.983 4.788 -0.805 RESID 52 (A): C 180.230 180.230 178.998 1.232 RESID 52 (A): CA 55.320 55.320 51.993 3.327 RESID 52 (A): CB 18.849 18.849 19.816 -0.967 RESID 52 (A): H 9.237 9.237 8.547 0.690 RESID 53 (K): N 115.706 115.706 122.342 -6.636 RESID 53 (K): HA 4.198 4.198 4.047 0.151 RESID 53 (K): C 178.610 178.610 176.701 1.909 RESID 53 (K): CA 57.516 57.516 59.035 -1.518 RESID 53 (K): CB 32.541 32.541 32.742 -0.201 RESID 53 (K): H 9.529 9.529 8.846 0.683 RESID 54 (S): N 113.307 113.307 110.446 2.861 RESID 54 (S): HA 3.820 3.820 4.798 -0.978 RESID 54 (S): C 175.130 175.130 174.098 1.032 RESID 54 (S): CA 58.380 58.380 57.792 0.588 RESID 54 (S): CB 63.740 63.740 62.816 0.924 RESID 54 (S): H 8.475 8.475 8.237 0.238 RESID 55 (T): N 117.143 117.143 120.615 -3.472 RESID 55 (T): HA 3.570 3.570 3.955 -0.385 RESID 55 (T): CA 70.110 70.110 68.468 1.643 RESID 55 (T): CB 66.730 66.730 66.722 0.008 RESID 55 (T): H 7.345 7.345 8.048 -0.703 RESID 56 (P): HA 4.685 4.685 4.256 0.429 RESID 56 (P): C 177.270 177.270 178.778 -1.508 RESID 56 (P): CA 65.560 65.560 66.049 -0.489 RESID 56 (P): CB 31.554 31.554 31.355 0.199 RESID 57 (L): N 116.602 116.602 118.319 -1.717 RESID 57 (L): HA 4.528 4.528 3.999 0.529 RESID 57 (L): C 176.870 176.870 178.778 -1.908 RESID 57 (L): CA 54.527 54.527 57.755 -3.228 RESID 57 (L): CB 44.870 44.870 41.390 3.480 RESID 57 (L): H 8.410 8.410 8.488 -0.078 RESID 58 (R): N 117.730 117.730 118.722 -0.992 RESID 58 (R): HA 3.816 3.816 4.193 -0.377 RESID 58 (R): C 176.710 176.710 178.868 -2.158 RESID 58 (R): CA 62.480 62.480 59.447 3.033 RESID 58 (R): CB 30.985 30.985 29.929 1.056 RESID 58 (R): H 7.307 7.307 8.313 -1.006 RESID 59 (L): N 119.360 119.360 120.351 -0.991 RESID 59 (L): HA 4.217 4.217 4.288 -0.071 RESID 59 (L): C 178.830 178.830 178.806 0.024 RESID 59 (L): CA 58.230 58.230 58.245 -0.015 RESID 59 (L): CB 41.360 41.360 41.942 -0.582 RESID 59 (L): H 8.927 8.927 8.084 0.843 RESID 60 (R): N 117.051 117.051 118.984 -1.933 RESID 60 (R): HA 4.271 4.271 3.996 0.275 RESID 60 (R): C 179.900 179.900 178.846 1.054 RESID 60 (R): CA 59.480 59.480 59.453 0.027 RESID 60 (R): CB 30.650 30.650 29.791 0.859 RESID 60 (R): H 8.298 8.298 7.651 0.647 RESID 61 (L): N 121.560 121.560 120.505 1.055 RESID 61 (L): HA 3.980 3.980 4.092 -0.112 RESID 61 (L): C 180.120 180.120 178.745 1.375 RESID 61 (L): CA 58.330 58.330 58.225 0.105 RESID 61 (L): CB 41.640 41.640 41.186 0.454 RESID 61 (L): H 8.416 8.416 8.479 -0.063 RESID 62 (Y): N 123.523 123.523 120.645 2.878 RESID 62 (Y): HA 3.949 3.949 4.108 -0.159 RESID 62 (Y): C 176.620 176.620 177.801 -1.181 RESID 62 (Y): CA 62.940 62.940 62.020 0.919 RESID 62 (Y): CB 38.540 38.540 38.329 0.211 RESID 62 (Y): H 9.475 9.475 8.669 0.806 RESID 63 (D): N 118.115 118.115 116.775 1.340 RESID 63 (D): HA 4.371 4.371 3.933 0.438 RESID 63 (D): C 178.850 178.850 178.587 0.263 RESID 63 (D): CA 57.250 57.250 56.608 0.642 RESID 63 (D): CB 41.830 41.830 41.064 0.766 RESID 63 (D): H 9.316 9.316 8.335 0.981 RESID 64 (N): N 112.269 112.269 115.659 -3.390 RESID 64 (N): HA 4.740 4.740 4.758 -0.018 RESID 64 (N): C 173.600 173.600 175.173 -1.573 RESID 64 (N): CA 54.390 54.390 54.322 0.068 RESID 64 (N): CB 40.582 40.582 41.548 -0.966 RESID 64 (N): H 8.247 8.247 8.216 0.031 RESID 65 (F): N 117.496 117.496 121.094 -3.598 RESID 65 (F): HA 4.951 4.951 4.777 0.174 RESID 65 (F): C 173.620 173.620 176.040 -2.420 RESID 65 (F): CA 58.411 58.411 60.050 -1.639 RESID 65 (F): CB 41.930 41.930 41.166 0.764 RESID 65 (F): H 7.862 7.862 8.049 -0.187 RESID 66 (V): N 117.620 117.620 121.091 -3.471 RESID 66 (V): HA 2.413 2.413 2.462 -0.049 RESID 66 (V): C 176.390 176.390 177.346 -0.956 RESID 66 (V): CA 65.490 65.490 66.327 -0.837 RESID 66 (V): CB 30.340 30.340 31.593 -1.253 RESID 66 (V): H 7.831 7.831 8.874 -1.043 RESID 67 (S): N 110.222 110.222 115.709 -5.487 RESID 67 (S): HA 3.415 3.415 3.815 -0.400 RESID 67 (S): C 174.940 174.940 175.874 -0.934 RESID 67 (S): CA 60.310 60.310 60.683 -0.373 RESID 67 (S): CB 62.740 62.740 62.394 0.346 RESID 67 (S): H 7.379 7.379 7.634 -0.255 RESID 68 (K): N 118.440 118.440 119.472 -1.032 RESID 68 (K): HA 4.138 4.138 4.233 -0.095 RESID 68 (K): C 177.590 177.590 177.291 0.299 RESID 68 (K): CA 56.777 56.777 57.548 -0.771 RESID 68 (K): CB 31.650 31.650 33.046 -1.396 RESID 68 (K): H 7.125 7.125 7.755 -0.630 RESID 69 (F): N 113.589 113.589 111.196 2.393 RESID 69 (F): HA 4.838 4.838 4.593 0.244 RESID 69 (F): C 175.910 175.910 175.815 0.095 RESID 69 (F): CA 56.180 56.180 55.464 0.716 RESID 69 (F): CB 37.750 37.750 38.102 -0.352 RESID 69 (F): H 7.276 7.276 7.212 0.064 RESID 70 (Y): N 120.233 120.233 121.336 -1.103 RESID 70 (Y): HA 3.890 3.890 4.094 -0.204 RESID 70 (Y): C 173.710 173.710 176.326 -2.616 RESID 70 (Y): CA 60.020 60.020 60.667 -0.647 RESID 70 (Y): CB 37.590 37.590 37.287 0.303 RESID 70 (Y): H 7.055 7.055 7.956 -0.901 RESID 71 (D): N 115.241 115.241 117.643 -2.402 RESID 71 (D): HA 4.046 4.046 4.261 -0.215 RESID 71 (D): C 176.500 176.500 177.079 -0.579 RESID 71 (D): CA 53.490 53.490 55.435 -1.946 RESID 71 (D): CB 39.930 39.930 39.694 0.236 RESID 71 (D): H 8.193 8.193 8.070 0.123 RESID 72 (K): N 117.453 117.453 117.587 -0.134 RESID 72 (K): HA 3.965 3.965 4.266 -0.301 RESID 72 (K): C 175.720 175.720 177.127 -1.407 RESID 72 (K): CA 54.580 54.580 56.096 -1.516 RESID 72 (K): CB 32.880 32.880 32.416 0.464 RESID 72 (K): H 7.737 7.737 7.961 -0.224 RESID 73 (I): N 112.683 112.683 115.179 -2.496 RESID 73 (I): HA 4.490 4.490 4.487 0.003 RESID 73 (I): C 174.170 174.170 174.276 -0.106 RESID 73 (I): CA 58.390 58.390 59.061 -0.671 RESID 73 (I): CB 40.700 40.700 40.636 0.064 RESID 73 (I): H 6.776 6.776 7.434 -0.658 RESID 74 (N): N 122.212 122.212 120.008 2.204 RESID 74 (N): HA 4.379 4.379 4.550 -0.171 RESID 74 (N): C 176.870 176.870 176.586 0.284 RESID 74 (N): CA 55.140 55.140 53.650 1.490 RESID 74 (N): CB 39.900 39.900 39.692 0.208 RESID 74 (N): H 8.615 8.615 8.665 -0.050 RESID 75 (Q): N 125.170 125.170 124.591 0.579 RESID 75 (Q): HA 4.178 4.178 3.419 0.759 RESID 75 (Q): C 176.850 176.850 177.745 -0.895 RESID 75 (Q): CA 59.660 59.660 59.471 0.189 RESID 75 (Q): CB 29.240 29.240 27.918 1.322 RESID 75 (Q): H 9.034 9.034 8.597 0.437 RESID 76 (L): N 117.920 117.920 119.246 -1.326 RESID 76 (L): HA 3.965 3.965 3.784 0.181 RESID 76 (L): C 179.680 179.680 178.694 0.986 RESID 76 (L): CA 57.470 57.470 57.500 -0.030 RESID 76 (L): CB 40.460 40.460 41.162 -0.702 RESID 76 (L): H 8.090 8.090 8.211 -0.121 RESID 77 (S): N 116.225 116.225 114.996 1.229 RESID 77 (S): HA 3.922 3.922 3.665 0.257 RESID 77 (S): C 172.930 172.930 176.106 -3.176 RESID 77 (S): CA 62.290 62.290 61.471 0.819 RESID 77 (S): CB 62.500 62.500 62.722 -0.222 RESID 77 (S): H 7.510 7.510 7.319 0.191 RESID 78 (V): N 117.910 117.910 118.371 -0.461 RESID 78 (V): HA 3.144 3.144 3.705 -0.561 RESID 78 (V): C 177.380 177.380 177.420 -0.040 RESID 78 (V): CA 67.540 67.540 65.954 1.586 RESID 78 (V): CB 31.660 31.660 31.730 -0.070 RESID 78 (V): H 7.315 7.315 7.397 -0.082 RESID 79 (V): N 115.795 115.795 120.816 -5.021 RESID 79 (V): HA 3.296 3.296 3.473 -0.177 RESID 79 (V): C 177.190 177.190 177.997 -0.807 RESID 79 (V): CA 67.010 67.010 66.564 0.446 RESID 79 (V): CB 31.760 31.760 31.168 0.592 RESID 79 (V): H 7.571 7.571 8.228 -0.657 RESID 80 (K): N 119.090 119.090 120.655 -1.565 RESID 80 (K): HA 3.770 3.770 3.854 -0.084 RESID 80 (K): C 180.080 180.080 179.006 1.074 RESID 80 (K): CA 60.410 60.410 59.597 0.813 RESID 80 (K): CB 31.495 31.495 31.686 -0.191 RESID 80 (K): H 7.762 7.762 8.037 -0.275 RESID 81 (Y): N 120.664 120.664 118.104 2.560 RESID 81 (Y): HA 3.760 3.760 4.405 -0.645 RESID 81 (Y): C 178.834 178.834 178.321 0.513 RESID 81 (Y): CA 57.120 57.120 59.533 -2.413 RESID 81 (Y): CB 35.720 35.720 37.548 -1.828 RESID 81 (Y): H 8.320 8.320 7.375 0.945 RESID 82 (L): N 122.470 122.470 121.854 0.616 RESID 82 (L): HA 3.246 3.246 4.270 -1.024 RESID 82 (L): C 178.815 178.815 178.874 -0.059 RESID 82 (L): CA 57.860 57.860 57.218 0.643 RESID 82 (L): CB 39.270 39.270 41.455 -2.185 RESID 82 (L): H 7.958 7.958 7.704 0.255 RESID 83 (L): N 119.300 119.300 121.018 -1.718 RESID 83 (L): HA 3.709 3.709 3.822 -0.113 RESID 83 (L): C 177.820 177.820 178.730 -0.910 RESID 83 (L): CA 58.710 58.710 59.094 -0.384 RESID 83 (L): CB 39.710 39.710 41.156 -1.446 RESID 83 (L): H 8.892 8.892 8.431 0.461 RESID 84 (A): N 119.895 119.895 119.898 -0.003 RESID 84 (A): HA 4.248 4.248 3.985 0.263 RESID 84 (A): C 180.330 180.330 180.077 0.253 RESID 84 (A): CA 54.730 54.730 55.588 -0.858 RESID 84 (A): CB 18.810 18.810 18.223 0.588 RESID 84 (A): H 8.169 8.169 8.495 -0.326 RESID 85 (S): N 115.940 115.940 114.899 1.041 RESID 85 (S): HA 4.343 4.343 4.260 0.083 RESID 85 (S): C 173.900 173.900 176.601 -2.701 RESID 85 (S): CA 60.480 60.480 61.695 -1.215 RESID 85 (S): CB 63.200 63.200 63.340 -0.140 RESID 85 (S): H 7.820 7.820 7.846 -0.026 RESID 86 (L): N 118.282 118.282 123.823 -5.541 RESID 86 (L): HA 4.225 4.225 4.417 -0.192 RESID 86 (L): C 178.170 178.170 178.180 -0.010 RESID 86 (L): CA 54.610 54.610 56.036 -1.426 RESID 86 (L): CB 42.156 42.156 41.859 0.297 RESID 86 (L): H 7.568 7.568 8.419 -0.851 RESID 87 (K): N 121.521 121.521 119.278 2.243 RESID 87 (K): HA 4.028 4.028 4.183 -0.155 RESID 87 (K): C 176.880 176.880 178.292 -1.412 RESID 87 (K): CA 59.176 59.176 59.122 0.054 RESID 87 (K): CB 32.259 32.259 32.017 0.242 RESID 87 (K): H 7.125 7.125 8.469 -1.344 RESID 88 (D): N 117.605 117.605 119.251 -1.646 RESID 88 (D): HA 4.668 4.668 4.603 0.065 RESID 88 (D): C 175.600 175.600 176.226 -0.626 RESID 88 (D): CA 54.600 54.600 55.902 -1.302 RESID 88 (D): CB 40.867 40.867 41.764 -0.897 RESID 88 (D): H 8.358 8.358 7.816 0.541 RESID 89 (S): N 113.811 113.811 116.942 -3.131 RESID 89 (S): HA 4.237 4.237 4.300 -0.063 RESID 89 (S): C 176.040 176.040 174.877 1.163 RESID 89 (S): CA 58.260 58.260 60.032 -1.772 RESID 89 (S): CB 63.831 63.831 63.702 0.130 RESID 89 (S): H 7.561 7.561 7.813 -0.252 RESID 90 (K): N 125.490 125.490 125.604 -0.114 RESID 90 (K): HA 4.105 4.105 4.355 -0.250 RESID 90 (K): C 175.110 175.110 175.098 0.012 RESID 90 (K): CA 55.080 55.080 56.115 -1.035 RESID 90 (K): CB 32.142 32.142 30.175 1.967 RESID 90 (K): H 8.723 8.723 8.606 0.117 RESID 91 (D): N 120.393 120.393 119.804 0.589 RESID 91 (D): HA 4.651 4.651 4.730 -0.079 RESID 91 (D): C 176.100 176.100 174.875 1.225 RESID 91 (D): CA 52.200 52.200 53.274 -1.074 RESID 91 (D): CB 40.700 40.700 43.136 -2.436 RESID 91 (D): H 7.924 7.924 7.927 -0.003 RESID 92 (F): N 122.620 122.620 112.694 9.926 RESID 92 (F): HA 4.364 4.364 4.814 -0.450 RESID 92 (F): CA 60.200 60.200 57.931 2.269 RESID 92 (F): CB 39.800 39.800 40.285 -0.485 RESID 92 (F): H 7.823 7.823 7.892 -0.069 RESID 93 (D): N 117.970 117.970 122.584 -4.614 RESID 93 (D): HA 4.471 4.471 4.409 0.062 RESID 93 (D): C 179.160 179.160 177.873 1.287 RESID 93 (D): CA 57.860 57.860 58.129 -0.269 RESID 93 (D): CB 40.310 40.310 40.960 -0.650 RESID 93 (D): H 8.309 8.309 7.856 0.453 RESID 94 (E): N 123.150 123.150 119.764 3.386 RESID 94 (E): HA 4.136 4.136 3.962 0.174 RESID 94 (E): C 178.700 178.700 178.619 0.081 RESID 94 (E): CA 59.340 59.340 59.816 -0.476 RESID 94 (E): CB 29.860 29.860 29.557 0.303 RESID 94 (E): H 7.884 7.884 8.743 -0.859 RESID 95 (S): N 115.910 115.910 115.736 0.174 RESID 95 (S): HA 4.326 4.326 4.071 0.255 RESID 95 (S): C 175.360 175.360 176.286 -0.926 RESID 95 (S): CA 62.500 62.500 62.027 0.473 RESID 95 (S): CB 62.230 62.230 62.988 -0.758 RESID 95 (S): H 8.181 8.181 8.038 0.143 RESID 96 (L): N 119.630 119.630 123.565 -3.935 RESID 96 (L): HA 3.900 3.900 4.013 -0.113 RESID 96 (L): C 178.170 178.170 178.399 -0.229 RESID 96 (L): CA 58.330 58.330 58.107 0.223 RESID 96 (L): CB 41.550 41.550 41.607 -0.057 RESID 96 (L): H 8.238 8.238 8.399 -0.161 RESID 97 (K): N 120.131 120.131 118.252 1.879 RESID 97 (K): HA 4.063 4.063 3.964 0.099 RESID 97 (K): C 178.800 178.800 179.279 -0.479 RESID 97 (K): CA 59.460 59.460 60.220 -0.760 RESID 97 (K): CB 31.660 31.660 32.459 -0.798 RESID 97 (K): H 7.585 7.585 8.095 -0.510 RESID 98 (Y): N 117.727 117.727 119.210 -1.483 RESID 98 (Y): HA 4.060 4.060 4.249 -0.189 RESID 98 (Y): C 179.900 179.900 178.165 1.735 RESID 98 (Y): CA 63.130 63.130 61.261 1.869 RESID 98 (Y): CB 39.240 39.240 38.165 1.075 RESID 98 (Y): H 8.034 8.034 8.801 -0.767 RESID 99 (L): N 120.667 120.667 119.692 0.975 RESID 99 (L): HA 3.908 3.908 3.990 -0.082 RESID 99 (L): C 177.440 177.440 179.003 -1.563 RESID 99 (L): CA 58.560 58.560 57.690 0.870 RESID 99 (L): CB 42.040 42.040 41.338 0.702 RESID 99 (L): H 8.224 8.224 8.377 -0.153 RESID 100 (D): N 119.480 119.480 120.583 -1.103 RESID 100 (D): HA 4.330 4.330 4.300 0.030 RESID 100 (D): C 179.770 179.770 177.812 1.958 RESID 100 (D): CA 57.530 57.530 57.934 -0.404 RESID 100 (D): CB 40.844 40.844 40.820 0.024 RESID 100 (D): H 8.606 8.606 8.114 0.492 RESID 101 (D): N 120.060 120.060 120.213 -0.153 RESID 101 (D): HA 4.365 4.365 4.369 -0.004 RESID 101 (D): C 178.410 178.410 178.289 0.121 RESID 101 (D): CA 57.020 57.020 57.293 -0.273 RESID 101 (D): CB 40.340 40.340 40.860 -0.520 RESID 101 (D): H 8.459 8.459 8.260 0.199 RESID 102 (L): N 121.600 121.600 120.799 0.801 RESID 102 (L): HA 3.897 3.897 4.023 -0.126 RESID 102 (L): C 178.890 178.890 178.130 0.760 RESID 102 (L): CA 57.238 57.238 57.395 -0.157 RESID 102 (L): CB 39.830 39.830 41.714 -1.884 RESID 102 (L): H 7.698 7.698 8.177 -0.479 RESID 103 (K): N 119.150 119.150 120.170 -1.020 RESID 103 (K): HA 3.601 3.601 4.074 -0.473 RESID 103 (K): C 177.630 177.630 178.628 -0.998 RESID 103 (K): CA 60.630 60.630 59.812 0.818 RESID 103 (K): CB 32.340 32.340 32.253 0.087 RESID 103 (K): H 8.128 8.128 8.281 -0.153 RESID 104 (A): N 119.949 119.949 122.134 -2.185 RESID 104 (A): HA 4.211 4.211 4.076 0.135 RESID 104 (A): C 179.710 179.710 180.011 -0.301 RESID 104 (A): CA 55.120 55.120 54.935 0.185 RESID 104 (A): CB 17.844 17.844 18.244 -0.400 RESID 104 (A): H 8.119 8.119 8.173 -0.054 RESID 105 (Q): N 119.420 119.420 118.528 0.892 RESID 105 (Q): HA 4.079 4.079 4.002 0.077 RESID 105 (Q): C 179.850 179.850 178.537 1.313 RESID 105 (Q): CA 58.910 58.910 58.714 0.196 RESID 105 (Q): CB 27.850 27.850 28.180 -0.330 RESID 105 (Q): H 8.023 8.023 8.056 -0.033 RESID 106 (F): N 119.920 119.920 119.490 0.430 RESID 106 (F): HA 4.340 4.340 4.307 0.033 RESID 106 (F): C 178.010 178.010 178.095 -0.085 RESID 106 (F): CA 57.330 57.330 61.036 -3.706 RESID 106 (F): CB 37.200 37.200 38.563 -1.363 RESID 106 (F): H 8.541 8.541 7.779 0.762 RESID 107 (Q): N 118.943 118.943 119.282 -0.339 RESID 107 (Q): HA 4.094 4.094 4.048 0.046 RESID 107 (Q): C 179.370 179.370 178.271 1.099 RESID 107 (Q): CA 59.270 59.270 59.295 -0.025 RESID 107 (Q): CB 28.490 28.490 28.595 -0.104 RESID 107 (Q): H 8.753 8.753 8.368 0.385 RESID 108 (E): N 121.230 121.230 118.316 2.914 RESID 108 (E): HA 4.141 4.141 4.227 -0.086 RESID 108 (E): C 179.460 179.460 178.950 0.510 RESID 108 (E): CA 59.100 59.100 58.105 0.994 RESID 108 (E): CB 29.220 29.220 29.943 -0.723 RESID 108 (E): H 8.183 8.183 7.847 0.336 RESID 109 (L): N 120.196 120.196 120.927 -0.731 RESID 109 (L): HA 4.087 4.087 4.044 0.043 RESID 109 (L): C 179.600 179.600 178.459 1.141 RESID 109 (L): CA 58.010 58.010 57.367 0.643 RESID 109 (L): CB 41.660 41.660 41.549 0.111 RESID 109 (L): H 7.988 7.988 8.248 -0.260 RESID 110 (D): N 119.355 119.355 120.926 -1.571 RESID 110 (D): HA 4.594 4.594 4.234 0.360 RESID 110 (D): C 178.110 178.110 178.040 0.070 RESID 110 (D): CA 56.360 56.360 57.955 -1.595 RESID 110 (D): CB 40.220 40.220 40.594 -0.374 RESID 110 (D): H 7.962 7.962 8.433 -0.471 RESID 111 (S): N 115.990 115.990 113.886 2.104 RESID 111 (S): HA 4.345 4.345 4.181 0.164 RESID 111 (S): C 175.640 175.640 176.216 -0.576 RESID 111 (S): CA 60.490 60.490 60.982 -0.492 RESID 111 (S): CB 63.225 63.225 62.976 0.249 RESID 111 (S): H 8.067 8.067 8.550 -0.483 RESID 112 (K): N 120.764 120.764 121.324 -0.560 RESID 112 (K): HA 4.314 4.314 4.228 0.086 RESID 112 (K): C 176.940 176.940 178.206 -1.266 RESID 112 (K): CA 56.927 56.927 58.151 -1.224 RESID 112 (K): CB 32.559 32.559 32.316 0.243 RESID 112 (K): H 7.734 7.734 7.765 -0.031 RESID 113 (K): N 119.910 119.910 118.319 1.591 RESID 113 (K): HA 4.247 4.247 4.193 0.054 RESID 113 (K): C 176.870 176.870 176.819 0.051 RESID 113 (K): CA 57.011 57.011 58.078 -1.067 RESID 113 (K): CB 32.518 32.518 32.910 -0.391 RESID 113 (K): H 7.836 7.836 8.090 -0.254 RESID 114 (Q): N 120.303 120.303 114.510 5.793 RESID 114 (Q): HA 4.289 4.289 4.281 0.008 RESID 114 (Q): CA 56.330 56.330 55.663 0.667 RESID 114 (Q): CB 29.180 29.180 29.093 0.087 RESID 114 (Q): H 8.333 8.333 7.922 0.411 RESID 115 (R): N 121.335 121.335 119.621 1.714 RESID 115 (R): HA 4.306 4.306 4.749 -0.443 RESID 115 (R): CA 56.610 56.610 54.684 1.927 RESID 115 (R): CB 30.640 30.640 33.831 -3.191 RESID 115 (R): H 8.347 8.347 8.448 -0.101 RESID 116 (N): HA 4.785 4.785 4.841 -0.056 RESID 116 (N): C 175.130 175.130 173.426 1.704 RESID 116 (N): CA 53.100 53.100 52.293 0.807 RESID 116 (N): CB 39.090 39.090 40.772 -1.682 RESID 117 (N): N 118.260 118.260 118.731 -0.471 RESID 117 (N): HA 4.711 4.711 4.503 0.208 RESID 117 (N): C 175.610 175.610 175.638 -0.028 RESID 117 (N): CA 53.230 53.230 54.782 -1.552 RESID 117 (N): CB 38.729 38.729 38.563 0.166 RESID 117 (N): H 8.428 8.428 8.655 -0.227 RESID 118 (G): N 109.052 109.052 113.371 -4.319 RESID 118 (G): C 174.210 174.210 174.459 -0.249 RESID 118 (G): CA 45.415 45.415 45.382 0.033 RESID 118 (G): H 8.486 8.486 8.470 0.016 RESID 119 (S): N 115.711 115.711 114.904 0.807 RESID 119 (S): HA 4.450 4.450 4.317 0.133 RESID 119 (S): C 174.290 174.290 175.734 -1.444 RESID 119 (S): CA 58.450 58.450 58.436 0.014 RESID 119 (S): CB 63.940 63.940 64.288 -0.348 RESID 119 (S): H 8.027 8.027 7.638 0.389 RESID 120 (K): N 122.990 122.990 121.585 1.405 RESID 120 (K): HA 4.313 4.313 4.008 0.305 RESID 120 (K): CA 56.070 56.070 58.823 -2.753 RESID 120 (K): CB 32.780 32.780 32.529 0.251 RESID 120 (K): H 8.446 8.446 8.622 -0.176 RESID 121 (D): N 121.190 121.190 114.831 6.359 RESID 121 (D): HA 4.594 4.594 4.553 0.041 RESID 121 (D): CA 54.800 54.800 53.013 1.787 RESID 121 (D): CB 41.770 41.770 42.861 -1.091 RESID 121 (D): H 8.194 8.194 7.867 0.327 RESID 122 (H): HA 4.839 4.839 4.838 0.001 RESID 122 (H): C 175.170 175.170 174.099 1.071 RESID 122 (H): CA 56.490 56.490 55.314 1.176 RESID 122 (H): CB 28.010 28.010 31.031 -3.021 RESID 123 (G): N 109.174 109.174 108.323 0.851 RESID 123 (G): C 175.700 175.700 173.821 1.879 RESID 123 (G): CA 47.260 47.260 45.053 2.207 RESID 123 (G): H 8.617 8.617 8.532 0.085 RESID 124 (D): N 120.900 120.900 122.061 -1.161 RESID 124 (D): HA 4.435 4.435 4.244 0.191 RESID 124 (D): C 176.890 176.890 177.680 -0.790 RESID 124 (D): CA 56.900 56.900 58.038 -1.137 RESID 124 (D): CB 40.170 40.170 40.891 -0.721 RESID 124 (D): H 8.704 8.704 8.885 -0.181 RESID 125 (G): N 109.476 109.476 107.646 1.830 RESID 125 (G): C 174.840 174.840 176.091 -1.251 RESID 125 (G): CA 47.150 47.150 47.143 0.007 RESID 125 (G): H 8.436 8.436 8.584 -0.148 RESID 126 (I): N 121.826 121.826 117.730 4.096 RESID 126 (I): HA 3.657 3.657 3.724 -0.067 RESID 126 (I): C 179.600 179.600 177.035 2.565 RESID 126 (I): CA 66.200 66.200 63.238 2.962 RESID 126 (I): CB 38.080 38.080 37.355 0.725 RESID 126 (I): H 8.469 8.469 7.502 0.967 RESID 127 (L): N 119.710 119.710 121.747 -2.037 RESID 127 (L): HA 4.228 4.228 4.013 0.215 RESID 127 (L): C 180.380 180.380 179.059 1.321 RESID 127 (L): CA 58.290 58.290 57.932 0.358 RESID 127 (L): CB 41.900 41.900 41.420 0.480 RESID 127 (L): H 7.955 7.955 8.370 -0.415 RESID 128 (L): N 119.500 119.500 121.137 -1.637 RESID 128 (L): HA 4.222 4.222 3.990 0.232 RESID 128 (L): C 176.100 176.100 178.872 -2.772 RESID 128 (L): CA 57.840 57.840 58.172 -0.333 RESID 128 (L): CB 42.300 42.300 41.293 1.007 RESID 128 (L): H 7.482 7.482 7.780 -0.298 RESID 129 (I): N 121.176 121.176 119.718 1.458 RESID 129 (I): HA 3.440 3.440 3.507 -0.067 RESID 129 (I): C 177.590 177.590 177.695 -0.105 RESID 129 (I): CA 66.530 66.530 66.121 0.409 RESID 129 (I): CB 38.090 38.090 37.517 0.574 RESID 129 (I): H 8.238 8.238 8.347 -0.109 RESID 130 (D): N 120.580 120.580 120.068 0.512 RESID 130 (D): HA 4.561 4.561 4.353 0.208 RESID 130 (D): C 180.380 180.380 178.598 1.782 RESID 130 (D): CA 58.010 58.010 57.656 0.354 RESID 130 (D): CB 39.800 39.800 40.797 -0.997 RESID 130 (D): H 9.175 9.175 8.575 0.600 RESID 131 (S): N 117.055 117.055 115.789 1.266 RESID 131 (S): HA 4.350 4.350 4.196 0.154 RESID 131 (S): CA 61.610 61.610 62.156 -0.546 RESID 131 (S): CB 62.670 62.670 63.033 -0.364 RESID 131 (S): H 8.147 8.147 7.932 0.215 RESID 132 (E): N 125.100 125.100 122.542 2.558 RESID 132 (E): HA 4.076 4.076 4.169 -0.093 RESID 132 (E): C 178.170 178.170 179.047 -0.877 RESID 132 (E): CA 58.250 58.250 59.143 -0.893 RESID 132 (E): CB 29.240 29.240 29.689 -0.449 RESID 132 (E): H 7.992 7.992 8.197 -0.205 RESID 133 (I): N 126.599 126.599 116.224 10.375 RESID 133 (I): HA 3.418 3.418 4.111 -0.693 RESID 133 (I): C 177.100 177.100 177.710 -0.610 RESID 133 (I): CA 66.950 66.950 64.293 2.657 RESID 133 (I): CB 38.390 38.390 37.343 1.047 RESID 133 (I): H 9.336 9.336 8.411 0.925 RESID 134 (A): N 120.800 120.800 124.042 -3.242 RESID 134 (A): HA 4.192 4.192 4.080 0.112 RESID 134 (A): C 180.640 180.640 179.281 1.359 RESID 134 (A): CA 55.400 55.400 55.346 0.054 RESID 134 (A): CB 17.460 17.460 17.972 -0.512 RESID 134 (A): H 7.846 7.846 8.351 -0.505 RESID 135 (R): N 118.650 118.650 119.122 -0.472 RESID 135 (R): HA 3.970 3.970 4.084 -0.114 RESID 135 (R): C 178.830 178.830 178.581 0.249 RESID 135 (R): CA 59.460 59.460 59.237 0.223 RESID 135 (R): CB 31.040 31.040 29.843 1.197 RESID 135 (R): H 7.906 7.906 8.374 -0.468 RESID 136 (T): N 117.218 117.218 116.574 0.644 RESID 136 (T): HA 3.688 3.688 4.061 -0.373 RESID 136 (T): C 176.190 176.190 176.548 -0.358 RESID 136 (T): CA 67.480 67.480 67.475 0.005 RESID 136 (T): CB 67.920 67.920 68.623 -0.702 RESID 136 (T): H 8.228 8.228 8.336 -0.108 RESID 137 (Y): N 121.070 121.070 123.297 -2.227 RESID 137 (Y): HA 4.060 4.060 4.240 -0.180 RESID 137 (Y): C 178.380 178.380 177.336 1.044 RESID 137 (Y): CA 62.860 62.860 61.451 1.409 RESID 137 (Y): CB 37.870 37.870 38.443 -0.573 RESID 137 (Y): H 8.485 8.485 8.285 0.200 RESID 138 (L): N 119.140 119.140 119.119 0.021 RESID 138 (L): HA 4.030 4.030 4.008 0.022 RESID 138 (L): CA 57.520 57.520 57.350 0.170 RESID 138 (L): CB 41.950 41.950 41.606 0.344 RESID 138 (L): H 7.524 7.524 8.204 -0.680 RESID 139 (L): N 119.980 119.980 121.273 -1.293 RESID 139 (L): HA 3.967 3.967 4.002 -0.035 RESID 139 (L): CA 57.310 57.310 57.460 -0.150 RESID 139 (L): CB 41.490 41.490 42.164 -0.674 RESID 139 (L): H 7.608 7.608 8.286 -0.678 RESID 140 (K): N 118.940 118.940 116.389 2.551 RESID 140 (K): HA 3.691 3.691 4.214 -0.523 RESID 140 (K): CA 58.660 58.660 54.538 4.122 RESID 140 (K): CB 32.590 32.590 31.074 1.516 RESID 140 (K): H 7.858 7.858 7.715 0.143 RESID 141 (N): N 116.896 116.896 119.986 -3.090 RESID 141 (N): HA 4.551 4.551 4.271 0.280 RESID 141 (N): CA 54.600 54.600 53.976 0.624 RESID 141 (N): CB 38.550 38.550 39.373 -0.823 RESID 141 (N): H 8.011 8.011 7.504 0.507 RESID 142 (D): N 120.270 120.270 123.754 -3.484 RESID 142 (D): HA 4.562 4.562 4.415 0.147 RESID 142 (D): CA 55.800 55.800 56.103 -0.303 RESID 142 (D): CB 40.920 40.920 41.515 -0.595 RESID 142 (D): H 8.012 8.012 8.562 -0.550 RESID 143 (L): N 120.828 120.828 117.513 3.315 RESID 143 (L): HA 4.290 4.290 4.565 -0.275 RESID 143 (L): CA 56.490 56.490 54.107 2.383 RESID 143 (L): CB 42.370 42.370 44.867 -2.497 RESID 143 (L): H 7.844 7.844 7.392 0.452 RESID 144 (V): N 119.340 119.340 120.918 -1.578 RESID 144 (V): HA 3.958 3.958 4.147 -0.189 RESID 144 (V): CA 63.680 63.680 60.975 2.705 RESID 144 (V): CB 32.170 32.170 29.624 2.546 RESID 144 (V): H 7.870 7.870 8.406 -0.536 RESID 145 (K): N 119.706 119.706 119.965 -0.259 RESID 145 (K): HA 4.219 4.219 3.736 0.483 RESID 145 (K): CA 57.090 57.090 58.245 -1.155 RESID 145 (K): CB 33.040 33.040 31.918 1.123 RESID 145 (K): H 8.029 8.029 7.973 0.056 RESID 146 (A): N 123.501 123.501 118.255 5.246 RESID 146 (A): HA 4.238 4.238 4.517 -0.279 RESID 146 (A): CA 53.170 53.170 51.614 1.556 RESID 146 (A): CB 18.860 18.860 20.604 -1.744 RESID 146 (A): H 8.113 8.113 7.817 0.296 RESID 147 (R): N 119.440 119.440 118.900 0.540 RESID 147 (R): CA 56.950 56.950 58.644 -1.694 RESID 147 (R): CB 31.590 31.590 29.823 1.767 RESID 147 (R): H 8.148 8.148 8.830 -0.682 RESID 148 (D): N 120.550 120.550 120.911 -0.361 RESID 148 (D): HA 4.560 4.560 4.435 0.125 RESID 148 (D): CA 54.780 54.780 56.505 -1.725 RESID 148 (D): CB 40.880 40.880 40.816 0.064 RESID 148 (D): H 8.241 8.241 8.363 -0.122 RESID 149 (L): N 121.270 121.270 119.097 2.173 RESID 149 (L): HA 4.234 4.234 4.663 -0.429 RESID 149 (L): CA 55.280 55.280 53.693 1.587 RESID 149 (L): CB 42.004 42.004 41.026 0.978 RESID 149 (L): H 7.975 7.975 7.867 0.108 RESID 150 (L): N 119.970 119.970 123.725 -3.755 RESID 150 (L): CA 55.500 55.500 58.069 -2.570 RESID 150 (L): CB 42.430 42.430 41.987 0.443 RESID 150 (L): H 7.882 7.882 7.558 0.324 RESID 151 (D): N 120.490 120.490 116.816 3.674 RESID 151 (D): HA 4.221 4.221 4.423 -0.202 RESID 151 (D): CA 55.020 55.020 56.023 -1.003 RESID 151 (D): CB 41.400 41.400 41.119 0.281 RESID 151 (D): H 8.125 8.125 8.350 -0.225 RESID 152 (D): N 120.280 120.280 118.005 2.275 RESID 152 (D): HA 4.563 4.563 4.789 -0.226 RESID 152 (D): CA 54.500 54.500 53.612 0.888 RESID 152 (D): CB 41.050 41.050 40.586 0.464 RESID 152 (D): H 8.178 8.178 7.768 0.410 RESID 153 (L): N 121.736 121.736 118.862 2.874 RESID 153 (L): HA 4.241 4.241 4.490 -0.249 RESID 153 (L): CA 56.050 56.050 55.215 0.835 RESID 153 (L): CB 42.040 42.040 40.394 1.647 RESID 153 (L): H 8.126 8.126 7.691 0.435 RESID 155 (K): N 120.974 120.974 122.497 -1.523 RESID 155 (K): HA 4.309 4.309 4.682 -0.373 RESID 155 (K): CA 56.100 56.100 55.511 0.589 RESID 155 (K): CB 32.930 32.930 33.574 -0.644 RESID 155 (K): H 7.969 7.969 9.237 -1.268 RESID 156 (T): N 114.520 114.520 113.806 0.714 RESID 156 (T): HA 4.290 4.290 3.988 0.302 RESID 156 (T): CA 62.300 62.300 64.584 -2.284 RESID 156 (T): CB 69.670 69.670 68.748 0.922 RESID 156 (T): H 8.076 8.076 8.004 0.072 RESID 157 (L): N 120.050 120.050 113.854 6.196 RESID 157 (L): HA 4.181 4.181 4.676 -0.495 RESID 157 (L): CA 56.820 56.820 53.495 3.325 RESID 157 (L): CB 43.300 43.300 44.902 -1.602 RESID 157 (L): H 8.304 8.304 7.274 1.030 RESID 158 (D): N 124.410 124.410 118.309 6.101 RESID 158 (D): HA 4.511 4.511 4.695 -0.184 RESID 158 (D): CA 54.680 54.680 54.658 0.022 RESID 158 (D): CB 40.695 40.695 42.332 -1.637 RESID 158 (D): H 7.975 7.975 8.504 -0.529 RESID 159 (K): N 128.070 128.070 120.626 7.444 RESID 159 (K): HA 4.317 4.317 4.528 -0.211 RESID 159 (K): CA 56.140 56.140 55.682 0.458 RESID 159 (K): CB 32.780 32.780 34.149 -1.369 RESID 159 (K): H 7.965 7.965 7.850 0.115 N HA C CA CB H RESID 3 (N): 1.056 -0.133 1.264 -0.674 0.146 0.371 RESID 4 (N): -1.933 0.044 -0.269 1.886 -1.381 0.263 RESID 5 (H): 0.854 0.350 -1.457 -2.670 -0.128 -0.061 RESID 6 (E): 1.395 0.049 -0.950 -0.956 0.008 0.367 RESID 7 (I): -0.524 0.046 -1.339 -1.211 0.163 0.201 RESID 8 (D): -0.727 0.002 0.429 -0.959 -0.180 -0.350 RESID 9 (T): -1.272 0.055 0.112 -1.834 -0.177 0.492 RESID 10 (I): 1.027 0.170 2.187 -2.156 0.355 -0.322 RESID 11 (L): -2.215 0.167 -0.350 -0.386 0.904 -0.343 RESID 12 (S): -1.295 -0.083 0.308 -0.610 -0.499 -0.002 RESID 13 (T): -2.904 -0.002 0.227 -0.977 0.316 -0.172 RESID 14 (L): -1.760 0.508 -1.019 -0.623 0.638 -1.053 RESID 15 (R): 2.832 -1.640 -0.559 0.120 -0.348 0.132 RESID 16 (M): -3.401 -0.150 0.049 -0.776 -0.760 -0.936 RESID 17 (E): 0.471 -0.008 -0.814 -0.616 1.397 -1.014 RESID 18 (A): 1.240 0.152 -0.485 -0.707 1.308 -0.395 RESID 19 (D): 0.555 -0.079 ----- 0.631 1.044 0.615 RESID 20 (P): ----- -0.601 0.821 -0.350 0.142 ----- RESID 21 (S): 0.299 -0.015 0.235 0.046 -0.347 0.017 RESID 22 (L): -1.211 0.559 0.605 -1.518 1.419 0.557 RESID 23 (H): 2.326 0.143 ----- -0.222 1.447 0.154 RESID 24 (P): ----- 0.152 0.979 -0.034 0.106 ----- RESID 25 (L): -4.027 -0.394 -0.633 -0.336 -0.760 -0.609 RESID 26 (F): -3.347 -0.839 0.386 1.700 0.430 -1.087 RESID 27 (E): -0.432 0.003 -0.024 -0.967 0.181 -1.269 RESID 28 (Q): 0.919 -0.604 -0.984 0.519 -1.428 -0.566 RESID 29 (F): -6.054 0.098 0.283 -4.873 -1.841 0.150 RESID 30 (E): -4.909 -0.028 -0.863 -0.440 0.617 -1.412 RESID 31 (K): -0.863 -0.009 -0.147 0.093 1.051 -0.142 RESID 32 (F): -3.684 0.398 0.219 -3.150 0.006 0.618 RESID 33 (Y): -1.758 0.071 0.173 0.532 0.354 -0.279 RESID 34 (E): 1.406 -0.298 -0.234 -0.089 -0.590 -0.286 RESID 35 (E): -1.843 -0.101 -1.089 0.603 1.006 0.082 RESID 36 (K): 2.889 -0.619 -0.555 -0.816 3.740 -0.284 RESID 37 (L): -0.179 0.434 0.216 -2.258 -0.065 -0.183 RESID 38 (W): -1.174 0.592 0.712 -1.060 2.043 -0.717 RESID 39 (F): 4.126 -0.046 0.975 1.438 0.289 1.433 RESID 40 (Q): 3.863 -0.258 0.249 2.762 -1.829 0.842 RESID 41 (L): -2.947 0.145 -0.094 -0.179 -0.014 0.022 RESID 42 (S): 0.308 0.106 -0.754 -1.318 -0.297 0.388 RESID 43 (E): 1.631 -0.010 -1.383 0.772 0.583 -0.365 RESID 44 (S): 0.376 0.043 -0.271 1.108 0.024 -0.227 RESID 45 (L): 0.428 -0.059 -0.211 0.151 -1.101 0.304 RESID 46 (T): 2.566 0.037 -1.007 0.063 0.477 0.420 RESID 47 (K): -2.663 0.011 0.457 0.327 -0.023 -0.691 RESID 48 (F): -0.645 -0.307 0.659 4.085 0.840 0.031 RESID 49 (F): -1.659 -0.201 -2.141 2.597 -0.610 0.757 RESID 50 (D): -2.874 0.321 0.663 -0.751 0.067 -0.185 RESID 51 (D): 4.949 -0.266 4.198 1.246 -1.581 -0.430 RESID 52 (A): 9.919 -0.805 1.232 3.327 -0.967 0.690 RESID 53 (K): -6.636 0.151 1.909 -1.518 -0.201 0.683 RESID 54 (S): 2.861 -0.978 1.032 0.588 0.924 0.238 RESID 55 (T): -3.472 -0.385 ----- 1.643 0.008 -0.703 RESID 56 (P): ----- 0.429 -1.508 -0.489 0.199 ----- RESID 57 (L): -1.717 0.529 -1.908 -3.228 3.480 -0.078 RESID 58 (R): -0.992 -0.377 -2.158 3.033 1.056 -1.006 RESID 59 (L): -0.991 -0.071 0.024 -0.015 -0.582 0.843 RESID 60 (R): -1.933 0.275 1.054 0.027 0.859 0.647 RESID 61 (L): 1.055 -0.112 1.375 0.105 0.454 -0.063 RESID 62 (Y): 2.878 -0.159 -1.181 0.919 0.211 0.806 RESID 63 (D): 1.340 0.438 0.263 0.642 0.766 0.981 RESID 64 (N): -3.390 -0.018 -1.573 0.068 -0.966 0.031 RESID 65 (F): -3.598 0.174 -2.420 -1.639 0.764 -0.187 RESID 66 (V): -3.471 -0.049 -0.956 -0.837 -1.253 -1.043 RESID 67 (S): -5.487 -0.400 -0.934 -0.373 0.346 -0.255 RESID 68 (K): -1.032 -0.095 0.299 -0.771 -1.396 -0.630 RESID 69 (F): 2.393 0.244 0.095 0.716 -0.352 0.064 RESID 70 (Y): -1.103 -0.204 -2.616 -0.647 0.303 -0.901 RESID 71 (D): -2.402 -0.215 -0.579 -1.946 0.236 0.123 RESID 72 (K): -0.134 -0.301 -1.407 -1.516 0.464 -0.224 RESID 73 (I): -2.496 0.003 -0.106 -0.671 0.064 -0.658 RESID 74 (N): 2.204 -0.171 0.284 1.490 0.208 -0.050 RESID 75 (Q): 0.579 0.759 -0.895 0.189 1.322 0.437 RESID 76 (L): -1.326 0.181 0.986 -0.030 -0.702 -0.121 RESID 77 (S): 1.229 0.257 -3.176 0.819 -0.222 0.191 RESID 78 (V): -0.461 -0.561 -0.040 1.586 -0.070 -0.082 RESID 79 (V): -5.021 -0.177 -0.807 0.446 0.592 -0.657 RESID 80 (K): -1.565 -0.084 1.074 0.813 -0.191 -0.275 RESID 81 (Y): 2.560 -0.645 0.513 -2.413 -1.828 0.945 RESID 82 (L): 0.616 -1.024 -0.059 0.643 -2.185 0.255 RESID 83 (L): -1.718 -0.113 -0.910 -0.384 -1.446 0.461 RESID 84 (A): -0.003 0.263 0.253 -0.858 0.588 -0.326 RESID 85 (S): 1.041 0.083 -2.701 -1.215 -0.140 -0.026 RESID 86 (L): -5.541 -0.192 -0.010 -1.426 0.297 -0.851 RESID 87 (K): 2.243 -0.155 -1.412 0.054 0.242 -1.344 RESID 88 (D): -1.646 0.065 -0.626 -1.302 -0.897 0.541 RESID 89 (S): -3.131 -0.063 1.163 -1.772 0.130 -0.252 RESID 90 (K): -0.114 -0.250 0.012 -1.035 1.967 0.117 RESID 91 (D): 0.589 -0.079 1.225 -1.074 -2.436 -0.003 RESID 92 (F): 9.926 -0.450 ----- 2.269 -0.485 -0.069 RESID 93 (D): -4.614 0.062 1.287 -0.269 -0.650 0.453 RESID 94 (E): 3.386 0.174 0.081 -0.476 0.303 -0.859 RESID 95 (S): 0.174 0.255 -0.926 0.473 -0.758 0.143 RESID 96 (L): -3.935 -0.113 -0.229 0.223 -0.057 -0.161 RESID 97 (K): 1.879 0.099 -0.479 -0.760 -0.798 -0.510 RESID 98 (Y): -1.483 -0.189 1.735 1.869 1.075 -0.767 RESID 99 (L): 0.975 -0.082 -1.563 0.870 0.702 -0.153 RESID 100 (D): -1.103 0.030 1.958 -0.404 0.024 0.492 RESID 101 (D): -0.153 -0.004 0.121 -0.273 -0.520 0.199 RESID 102 (L): 0.801 -0.126 0.760 -0.157 -1.884 -0.479 RESID 103 (K): -1.020 -0.473 -0.998 0.818 0.087 -0.153 RESID 104 (A): -2.185 0.135 -0.301 0.185 -0.400 -0.054 RESID 105 (Q): 0.892 0.077 1.313 0.196 -0.330 -0.033 RESID 106 (F): 0.430 0.033 -0.085 -3.706 -1.363 0.762 RESID 107 (Q): -0.339 0.046 1.099 -0.025 -0.104 0.385 RESID 108 (E): 2.914 -0.086 0.510 0.994 -0.723 0.336 RESID 109 (L): -0.731 0.043 1.141 0.643 0.111 -0.260 RESID 110 (D): -1.571 0.360 0.070 -1.595 -0.374 -0.471 RESID 111 (S): 2.104 0.164 -0.576 -0.492 0.249 -0.483 RESID 112 (K): -0.560 0.086 -1.266 -1.224 0.243 -0.031 RESID 113 (K): 1.591 0.054 0.051 -1.067 -0.391 -0.254 RESID 114 (Q): 5.793 0.008 ----- 0.667 0.087 0.411 RESID 115 (R): 1.714 -0.443 ----- 1.927 -3.191 -0.101 RESID 116 (N): ----- -0.056 1.704 0.807 -1.682 ----- RESID 117 (N): -0.471 0.208 -0.028 -1.552 0.166 -0.227 RESID 118 (G): -4.319 ----- -0.249 0.033 ----- 0.016 RESID 119 (S): 0.807 0.133 -1.444 0.014 -0.348 0.389 RESID 120 (K): 1.405 0.305 ----- -2.753 0.251 -0.176 RESID 121 (D): 6.359 0.041 ----- 1.787 -1.091 0.327 RESID 122 (H): ----- 0.001 1.071 1.176 -3.021 ----- RESID 123 (G): 0.851 ----- 1.879 2.207 ----- 0.085 RESID 124 (D): -1.161 0.191 -0.790 -1.137 -0.721 -0.181 RESID 125 (G): 1.830 ----- -1.251 0.007 ----- -0.148 RESID 126 (I): 4.096 -0.067 2.565 2.962 0.725 0.967 RESID 127 (L): -2.037 0.215 1.321 0.358 0.480 -0.415 RESID 128 (L): -1.637 0.232 -2.772 -0.333 1.007 -0.298 RESID 129 (I): 1.458 -0.067 -0.105 0.409 0.574 -0.109 RESID 130 (D): 0.512 0.208 1.782 0.354 -0.997 0.600 RESID 131 (S): 1.266 0.154 ----- -0.546 -0.364 0.215 RESID 132 (E): 2.558 -0.093 -0.877 -0.893 -0.449 -0.205 RESID 133 (I): 10.375 -0.693 -0.610 2.657 1.047 0.925 RESID 134 (A): -3.242 0.112 1.359 0.054 -0.512 -0.505 RESID 135 (R): -0.472 -0.114 0.249 0.223 1.197 -0.468 RESID 136 (T): 0.644 -0.373 -0.358 0.005 -0.702 -0.108 RESID 137 (Y): -2.227 -0.180 1.044 1.409 -0.573 0.200 RESID 138 (L): 0.021 0.022 ----- 0.170 0.344 -0.680 RESID 139 (L): -1.293 -0.035 ----- -0.150 -0.674 -0.678 RESID 140 (K): 2.551 -0.523 ----- 4.122 1.516 0.143 RESID 141 (N): -3.090 0.280 ----- 0.624 -0.823 0.507 RESID 142 (D): -3.484 0.147 ----- -0.303 -0.595 -0.550 RESID 143 (L): 3.315 -0.275 ----- 2.383 -2.497 0.452 RESID 144 (V): -1.578 -0.189 ----- 2.705 2.546 -0.536 RESID 145 (K): -0.259 0.483 ----- -1.155 1.123 0.056 RESID 146 (A): 5.246 -0.279 ----- 1.556 -1.744 0.296 RESID 147 (R): 0.540 ----- ----- -1.694 1.767 -0.682 RESID 148 (D): -0.361 0.125 ----- -1.725 0.064 -0.122 RESID 149 (L): 2.173 -0.429 ----- 1.587 0.978 0.108 RESID 150 (L): -3.755 ----- ----- -2.570 0.443 0.324 RESID 151 (D): 3.674 -0.202 ----- -1.003 0.281 -0.225 RESID 152 (D): 2.275 -0.226 ----- 0.888 0.464 0.410 RESID 153 (L): 2.874 -0.249 ----- 0.835 1.647 0.435 RESID 155 (K): -1.523 -0.373 ----- 0.589 -0.644 -1.268 RESID 156 (T): 0.714 0.302 ----- -2.284 0.922 0.072 RESID 157 (L): 6.196 -0.495 ----- 3.325 -1.602 1.030 RESID 158 (D): 6.101 -0.184 ----- 0.022 -1.637 -0.529 RESID 159 (K): 7.444 -0.211 ----- 0.458 -1.369 0.115 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 152 Average Difference: -0.066 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 157 Average Difference: 0.044 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 127 Average Difference: 0.065 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 157 Average Difference: 0.041 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 154 Average Difference: 0.042 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 152 Average Difference: 0.059 +/- 0.529 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 123.432 -2.572 RESID 2 (F): HA 4.669 4.669 4.587 0.082 RESID 2 (F): C 175.375 175.375 174.990 0.385 RESID 2 (F): CA 57.420 57.420 58.840 -1.419 RESID 2 (F): CB 39.560 39.560 39.519 0.041 RESID 2 (F): H 8.310 8.310 8.500 -0.190 RESID 3 (N): N 120.218 120.218 119.522 0.696 RESID 3 (N): HA 4.660 4.660 4.657 0.003 RESID 3 (N): C 174.878 174.878 173.871 1.007 RESID 3 (N): CA 53.830 53.830 54.627 -0.797 RESID 3 (N): CB 39.494 39.494 39.308 0.186 RESID 3 (N): H 8.600 8.600 8.335 0.265 RESID 4 (N): N 119.180 119.180 121.777 -2.597 RESID 4 (N): HA 4.661 4.661 4.660 0.001 RESID 4 (N): C 175.395 175.395 175.669 -0.274 RESID 4 (N): CA 54.060 54.060 51.988 2.072 RESID 4 (N): CB 38.590 38.590 40.234 -1.644 RESID 4 (N): H 8.509 8.509 8.352 0.157 RESID 5 (H): N 119.307 119.307 119.490 -0.183 RESID 5 (H): HA 4.605 4.605 4.210 0.395 RESID 5 (H): C 176.254 176.254 177.129 -0.875 RESID 5 (H): CA 57.540 57.540 60.875 -3.335 RESID 5 (H): CB 29.730 29.730 29.976 -0.246 RESID 5 (H): H 8.463 8.463 8.784 -0.321 RESID 6 (E): N 121.109 121.109 118.828 2.281 RESID 6 (E): HA 4.203 4.203 4.158 0.045 RESID 6 (E): C 178.146 178.146 178.932 -0.786 RESID 6 (E): CA 58.250 58.250 59.007 -0.757 RESID 6 (E): CB 29.800 29.800 29.341 0.459 RESID 6 (E): H 8.416 8.416 8.891 -0.475 RESID 7 (I): N 119.745 119.745 120.497 -0.752 RESID 7 (I): HA 3.883 3.883 3.852 0.031 RESID 7 (I): C 176.770 176.770 178.035 -1.265 RESID 7 (I): CA 62.600 62.600 63.350 -0.750 RESID 7 (I): CB 37.050 37.050 36.979 0.071 RESID 7 (I): H 8.218 8.218 7.455 0.763 RESID 8 (D): N 120.081 120.081 120.527 -0.446 RESID 8 (D): HA 4.333 4.333 4.430 -0.097 RESID 8 (D): C 178.870 178.870 178.541 0.329 RESID 8 (D): CA 57.170 57.170 57.884 -0.714 RESID 8 (D): CB 40.700 40.700 40.992 -0.292 RESID 8 (D): H 8.415 8.415 8.621 -0.206 RESID 9 (T): N 115.764 115.764 115.984 -0.220 RESID 9 (T): HA 4.035 4.035 4.120 -0.085 RESID 9 (T): C 176.620 176.620 176.771 -0.151 RESID 9 (T): CA 65.760 65.760 66.555 -0.795 RESID 9 (T): CB 68.760 68.760 68.779 -0.019 RESID 9 (T): H 8.026 8.026 7.944 0.082 RESID 10 (I): N 123.792 123.792 123.125 0.667 RESID 10 (I): HA 3.836 3.836 3.710 0.126 RESID 10 (I): C 179.750 179.750 177.546 2.204 RESID 10 (I): CA 63.730 63.730 65.746 -2.017 RESID 10 (I): CB 38.240 38.240 38.033 0.207 RESID 10 (I): H 7.977 7.977 7.933 0.044 RESID 11 (L): N 117.855 117.855 120.325 -2.470 RESID 11 (L): HA 3.979 3.979 3.833 0.146 RESID 11 (L): C 178.950 178.950 179.308 -0.358 RESID 11 (L): CA 57.840 57.840 58.187 -0.347 RESID 11 (L): CB 41.360 41.360 40.582 0.778 RESID 11 (L): H 8.301 8.301 8.309 -0.008 RESID 12 (S): N 114.650 114.650 115.601 -0.951 RESID 12 (S): HA 3.935 3.935 4.164 -0.229 RESID 12 (S): C 176.870 176.870 176.669 0.201 RESID 12 (S): CA 62.000 62.000 62.478 -0.478 RESID 12 (S): CB 62.290 62.290 62.777 -0.487 RESID 12 (S): H 8.304 8.304 8.545 -0.241 RESID 13 (T): N 117.362 117.362 119.886 -2.524 RESID 13 (T): HA 3.907 3.907 4.044 -0.137 RESID 13 (T): C 176.600 176.600 176.175 0.425 RESID 13 (T): CA 66.290 66.290 66.578 -0.288 RESID 13 (T): CB 68.950 68.950 68.443 0.507 RESID 13 (T): H 7.881 7.881 8.247 -0.366 RESID 14 (L): N 120.121 120.121 122.081 -1.960 RESID 14 (L): HA 4.216 4.216 3.779 0.437 RESID 14 (L): C 177.610 177.610 178.657 -1.047 RESID 14 (L): CA 57.620 57.620 58.364 -0.744 RESID 14 (L): CB 41.830 41.830 41.082 0.748 RESID 14 (L): H 7.537 7.537 8.467 -0.930 RESID 15 (R): N 119.710 119.710 117.698 2.012 RESID 15 (R): HA 2.303 2.303 3.891 -1.588 RESID 15 (R): C 177.650 177.650 178.194 -0.544 RESID 15 (R): CA 59.050 59.050 58.659 0.391 RESID 15 (R): CB 29.780 29.780 30.023 -0.243 RESID 15 (R): H 8.026 8.026 8.079 -0.053 RESID 16 (M): N 113.235 113.235 116.069 -2.834 RESID 16 (M): HA 4.083 4.083 4.276 -0.193 RESID 16 (M): C 177.880 177.880 177.590 0.290 RESID 16 (M): CA 57.670 57.670 58.005 -0.335 RESID 16 (M): CB 32.250 32.250 32.710 -0.460 RESID 16 (M): H 7.189 7.189 7.934 -0.745 RESID 17 (E): N 116.908 116.908 118.532 -1.624 RESID 17 (E): HA 4.289 4.289 4.342 -0.053 RESID 17 (E): C 176.330 176.330 177.005 -0.675 RESID 17 (E): CA 56.400 56.400 57.255 -0.855 RESID 17 (E): CB 31.660 31.660 30.612 1.048 RESID 17 (E): H 7.148 7.148 8.155 -1.007 RESID 18 (A): N 122.694 122.694 121.955 0.739 RESID 18 (A): HA 4.318 4.318 4.244 0.074 RESID 18 (A): C 176.850 176.850 177.180 -0.330 RESID 18 (A): CA 51.490 51.490 51.792 -0.302 RESID 18 (A): CB 21.132 21.132 20.053 1.079 RESID 18 (A): H 7.531 7.531 7.871 -0.340 RESID 19 (D): N 123.564 123.564 121.550 2.014 RESID 19 (D): HA 4.662 4.662 4.761 -0.099 RESID 19 (D): CA 53.170 53.170 52.322 0.848 RESID 19 (D): CB 43.650 43.650 42.427 1.223 RESID 19 (D): H 8.728 8.728 8.403 0.325 RESID 20 (P): HA 2.507 2.507 3.081 -0.574 RESID 20 (P): C 178.873 178.873 178.105 0.768 RESID 20 (P): CA 64.314 64.314 64.637 -0.323 RESID 20 (P): CB 31.850 31.850 31.642 0.208 RESID 21 (S): N 115.315 115.315 115.080 0.235 RESID 21 (S): HA 4.132 4.132 4.160 -0.028 RESID 21 (S): C 176.140 176.140 175.838 0.302 RESID 21 (S): CA 61.561 61.561 61.556 0.005 RESID 21 (S): CB 62.602 62.602 63.003 -0.401 RESID 21 (S): H 8.673 8.673 8.664 0.009 RESID 22 (L): N 118.660 118.660 119.567 -0.907 RESID 22 (L): HA 4.592 4.592 4.267 0.325 RESID 22 (L): C 178.530 178.530 177.862 0.668 RESID 22 (L): CA 54.410 54.410 55.949 -1.539 RESID 22 (L): CB 42.960 42.960 41.930 1.030 RESID 22 (L): H 8.408 8.408 7.946 0.462 RESID 23 (H): N 121.418 121.418 119.082 2.336 RESID 23 (H): HA 4.571 4.571 4.377 0.194 RESID 23 (H): CA 61.010 61.010 61.213 -0.203 RESID 23 (H): CB 28.960 28.960 27.589 1.371 RESID 23 (H): H 7.945 7.945 7.860 0.085 RESID 24 (P): HA 4.360 4.360 4.222 0.138 RESID 24 (P): C 179.200 179.200 178.598 0.602 RESID 24 (P): CA 66.250 66.250 66.269 -0.019 RESID 24 (P): CB 31.370 31.370 31.432 -0.062 RESID 25 (L): N 114.512 114.512 118.024 -3.512 RESID 25 (L): HA 3.683 3.683 4.002 -0.319 RESID 25 (L): C 177.400 177.400 179.012 -1.612 RESID 25 (L): CA 57.151 57.151 57.853 -0.702 RESID 25 (L): CB 40.740 40.740 41.010 -0.270 RESID 25 (L): H 7.201 7.201 7.418 -0.217 RESID 26 (F): N 115.083 115.083 117.972 -2.889 RESID 26 (F): HA 3.379 3.379 4.270 -0.891 RESID 26 (F): C 178.470 178.470 178.301 0.169 RESID 26 (F): CA 62.290 62.290 61.211 1.079 RESID 26 (F): CB 38.503 38.503 38.336 0.167 RESID 26 (F): H 7.249 7.249 7.984 -0.735 RESID 27 (E): N 119.115 119.115 121.479 -2.364 RESID 27 (E): HA 4.000 4.000 3.962 0.038 RESID 27 (E): C 179.180 179.180 178.764 0.416 RESID 27 (E): CA 59.310 59.310 60.034 -0.724 RESID 27 (E): CB 29.160 29.160 29.277 -0.117 RESID 27 (E): H 7.303 7.303 8.694 -1.391 RESID 28 (Q): N 119.304 119.304 119.339 -0.035 RESID 28 (Q): HA 3.273 3.273 3.515 -0.242 RESID 28 (Q): C 177.270 177.270 177.971 -0.701 RESID 28 (Q): CA 58.750 58.750 58.457 0.293 RESID 28 (Q): CB 26.840 26.840 28.491 -1.651 RESID 28 (Q): H 7.099 7.099 7.769 -0.670 RESID 29 (F): N 117.236 117.236 121.086 -3.850 RESID 29 (F): HA 4.515 4.515 4.052 0.463 RESID 29 (F): C 177.500 177.500 177.080 0.420 RESID 29 (F): CA 56.550 56.550 61.656 -5.106 RESID 29 (F): CB 37.650 37.650 39.173 -1.523 RESID 29 (F): H 8.522 8.522 8.408 0.114 RESID 30 (E): N 115.350 115.350 119.954 -4.604 RESID 30 (E): HA 3.832 3.832 3.994 -0.162 RESID 30 (E): C 177.860 177.860 178.407 -0.547 RESID 30 (E): CA 59.610 59.610 59.894 -0.284 RESID 30 (E): CB 30.210 30.210 29.542 0.668 RESID 30 (E): H 7.331 7.331 8.480 -1.149 RESID 31 (K): N 118.781 118.781 119.171 -0.390 RESID 31 (K): HA 4.066 4.066 3.844 0.222 RESID 31 (K): C 178.590 178.590 179.086 -0.496 RESID 31 (K): CA 58.790 58.790 58.539 0.251 RESID 31 (K): CB 32.670 32.670 31.771 0.898 RESID 31 (K): H 7.571 7.571 7.724 -0.153 RESID 32 (F): N 115.669 115.669 117.239 -1.570 RESID 32 (F): HA 4.549 4.549 4.100 0.449 RESID 32 (F): C 178.050 178.050 177.722 0.328 RESID 32 (F): CA 58.010 58.010 58.704 -0.694 RESID 32 (F): CB 38.170 38.170 37.771 0.399 RESID 32 (F): H 8.930 8.930 8.011 0.919 RESID 33 (Y): N 118.327 118.327 119.054 -0.727 RESID 33 (Y): HA 3.809 3.809 3.790 0.019 RESID 33 (Y): C 178.300 178.300 177.878 0.422 RESID 33 (Y): CA 61.920 61.920 59.416 2.504 RESID 33 (Y): CB 38.700 38.700 37.333 1.367 RESID 33 (Y): H 8.079 8.079 8.327 -0.248 RESID 34 (E): N 121.381 121.381 119.793 1.588 RESID 34 (E): HA 3.822 3.822 4.070 -0.248 RESID 34 (E): C 178.400 178.400 177.917 0.483 RESID 34 (E): CA 59.640 59.640 59.154 0.486 RESID 34 (E): CB 29.035 29.035 29.375 -0.340 RESID 34 (E): H 8.034 8.034 7.472 0.562 RESID 35 (E): N 114.457 114.457 116.347 -1.890 RESID 35 (E): HA 4.099 4.099 4.323 -0.224 RESID 35 (E): C 174.250 174.250 174.692 -0.442 RESID 35 (E): CA 56.050 56.050 54.883 1.167 RESID 35 (E): CB 30.290 30.290 29.447 0.843 RESID 35 (E): H 7.775 7.775 7.394 0.381 RESID 36 (K): N 116.469 116.469 114.226 2.243 RESID 36 (K): HA 1.932 1.932 2.242 -0.310 RESID 36 (K): C 174.800 174.800 174.919 -0.119 RESID 36 (K): CA 55.810 55.810 56.423 -0.613 RESID 36 (K): CB 32.640 32.640 29.644 2.996 RESID 36 (K): H 7.211 7.211 7.785 -0.574 RESID 37 (L): N 120.632 120.632 121.475 -0.843 RESID 37 (L): HA 4.378 4.378 4.104 0.274 RESID 37 (L): C 177.040 177.040 176.032 1.008 RESID 37 (L): CA 51.720 51.720 51.912 -0.192 RESID 37 (L): CB 39.610 39.610 39.148 0.462 RESID 37 (L): H 7.888 7.888 7.862 0.026 RESID 38 (W): N 120.793 120.793 121.932 -1.139 RESID 38 (W): HA 4.300 4.300 3.692 0.608 RESID 38 (W): C 178.610 178.610 177.774 0.836 RESID 38 (W): CA 59.180 59.180 60.106 -0.926 RESID 38 (W): CB 30.350 30.350 27.994 2.356 RESID 38 (W): H 6.682 6.682 6.910 -0.228 RESID 39 (F): N 120.261 120.261 115.948 4.313 RESID 39 (F): HA 4.346 4.346 4.278 0.068 RESID 39 (F): C 178.660 178.660 177.575 1.085 RESID 39 (F): CA 61.920 61.920 60.507 1.413 RESID 39 (F): CB 38.090 38.090 37.902 0.188 RESID 39 (F): H 8.994 8.994 7.475 1.519 RESID 40 (Q): N 122.518 122.518 118.418 4.100 RESID 40 (Q): HA 3.660 3.660 4.214 -0.554 RESID 40 (Q): C 178.620 178.620 177.950 0.670 RESID 40 (Q): CA 59.880 59.880 57.517 2.363 RESID 40 (Q): CB 25.511 25.511 28.431 -2.920 RESID 40 (Q): H 8.455 8.455 7.566 0.889 RESID 41 (L): N 119.549 119.549 123.742 -4.193 RESID 41 (L): HA 4.354 4.354 4.250 0.104 RESID 41 (L): C 178.570 178.570 178.553 0.017 RESID 41 (L): CA 58.200 58.200 58.465 -0.265 RESID 41 (L): CB 41.620 41.620 42.025 -0.405 RESID 41 (L): H 8.560 8.560 8.312 0.248 RESID 42 (S): N 115.395 115.395 115.202 0.193 RESID 42 (S): HA 4.554 4.554 4.362 0.192 RESID 42 (S): C 176.160 176.160 176.761 -0.601 RESID 42 (S): CA 61.680 61.680 63.167 -1.487 RESID 42 (S): CB 62.800 62.800 63.028 -0.228 RESID 42 (S): H 8.538 8.538 8.613 -0.075 RESID 43 (E): N 124.101 124.101 122.233 1.868 RESID 43 (E): HA 4.152 4.152 4.083 0.069 RESID 43 (E): C 177.360 177.360 178.682 -1.322 RESID 43 (E): CA 60.190 60.190 59.618 0.572 RESID 43 (E): CB 29.750 29.750 29.071 0.679 RESID 43 (E): H 7.823 7.823 8.011 -0.188 RESID 44 (S): N 118.030 118.030 117.290 0.740 RESID 44 (S): HA 4.373 4.373 4.328 0.045 RESID 44 (S): C 176.600 176.600 176.703 -0.103 RESID 44 (S): CA 63.680 63.680 62.160 1.520 RESID 44 (S): CB 63.200 63.200 63.160 0.041 RESID 44 (S): H 8.275 8.275 8.268 0.007 RESID 45 (L): N 122.600 122.600 122.610 -0.010 RESID 45 (L): HA 4.005 4.005 4.133 -0.128 RESID 45 (L): C 178.640 178.640 178.321 0.319 RESID 45 (L): CA 58.240 58.240 57.960 0.280 RESID 45 (L): CB 40.420 40.420 41.760 -1.340 RESID 45 (L): H 8.931 8.931 8.721 0.210 RESID 46 (T): N 119.400 119.400 116.557 2.843 RESID 46 (T): HA 4.269 4.269 4.351 -0.082 RESID 46 (T): C 175.550 175.550 176.860 -1.310 RESID 46 (T): CA 67.630 67.630 67.142 0.488 RESID 46 (T): CB 69.180 69.180 68.532 0.648 RESID 46 (T): H 8.965 8.965 8.600 0.365 RESID 47 (K): N 119.092 119.092 122.679 -3.587 RESID 47 (K): HA 4.148 4.148 4.155 -0.007 RESID 47 (K): C 179.140 179.140 178.901 0.239 RESID 47 (K): CA 59.600 59.600 59.743 -0.143 RESID 47 (K): CB 32.380 32.380 32.316 0.064 RESID 47 (K): H 7.570 7.570 8.218 -0.648 RESID 48 (F): N 118.804 118.804 121.703 -2.899 RESID 48 (F): HA 3.895 3.895 4.169 -0.274 RESID 48 (F): C 177.500 177.500 176.943 0.557 RESID 48 (F): CA 62.250 62.250 58.924 3.326 RESID 48 (F): CB 40.060 40.060 38.655 1.405 RESID 48 (F): H 8.078 8.078 8.356 -0.278 RESID 49 (F): N 118.774 118.774 120.660 -1.886 RESID 49 (F): HA 3.800 3.800 3.909 -0.109 RESID 49 (F): C 174.500 174.500 177.149 -2.649 RESID 49 (F): CA 63.160 63.160 60.847 2.313 RESID 49 (F): CB 38.850 38.850 39.217 -0.367 RESID 49 (F): H 9.302 9.302 8.367 0.935 RESID 50 (D): N 115.369 115.369 118.846 -3.477 RESID 50 (D): HA 4.754 4.754 4.275 0.479 RESID 50 (D): C 176.390 176.390 177.681 -1.291 RESID 50 (D): CA 54.540 54.540 56.321 -1.781 RESID 50 (D): CB 41.590 41.590 41.269 0.321 RESID 50 (D): H 7.704 7.704 8.102 -0.398 RESID 51 (D): N 122.112 122.112 119.441 2.671 RESID 51 (D): HA 4.495 4.495 4.434 0.061 RESID 51 (D): C 178.340 178.340 177.060 1.280 RESID 51 (D): CA 54.170 54.170 55.189 -1.019 RESID 51 (D): CB 42.800 42.800 41.494 1.306 RESID 51 (D): H 7.152 7.152 8.098 -0.946 RESID 52 (A): N 132.490 132.490 119.308 13.182 RESID 52 (A): HA 3.983 3.983 3.804 0.179 RESID 52 (A): C 180.230 180.230 178.521 1.709 RESID 52 (A): CA 55.320 55.320 53.078 2.243 RESID 52 (A): CB 18.849 18.849 16.899 1.950 RESID 52 (A): H 9.237 9.237 8.306 0.931 RESID 53 (K): N 115.706 115.706 120.441 -4.735 RESID 53 (K): HA 4.198 4.198 4.098 0.100 RESID 53 (K): C 178.610 178.610 176.951 1.659 RESID 53 (K): CA 57.516 57.516 58.408 -0.892 RESID 53 (K): CB 32.541 32.541 32.958 -0.416 RESID 53 (K): H 9.529 9.529 8.773 0.756 RESID 54 (S): N 113.307 113.307 111.381 1.926 RESID 54 (S): HA 3.820 3.820 4.794 -0.974 RESID 54 (S): C 175.130 175.130 173.904 1.226 RESID 54 (S): CA 58.380 58.380 57.544 0.836 RESID 54 (S): CB 63.740 63.740 63.205 0.535 RESID 54 (S): H 8.475 8.475 8.470 0.005 RESID 55 (T): N 117.143 117.143 120.747 -3.604 RESID 55 (T): HA 3.570 3.570 3.961 -0.391 RESID 55 (T): CA 70.110 70.110 68.583 1.527 RESID 55 (T): CB 66.730 66.730 67.261 -0.531 RESID 55 (T): H 7.345 7.345 7.983 -0.638 RESID 56 (P): HA 4.685 4.685 4.225 0.460 RESID 56 (P): C 177.270 177.270 178.787 -1.517 RESID 56 (P): CA 65.560 65.560 66.145 -0.586 RESID 56 (P): CB 31.554 31.554 31.398 0.156 RESID 57 (L): N 116.602 116.602 118.016 -1.414 RESID 57 (L): HA 4.528 4.528 3.979 0.549 RESID 57 (L): C 176.870 176.870 179.030 -2.160 RESID 57 (L): CA 54.527 54.527 57.632 -3.105 RESID 57 (L): CB 44.870 44.870 41.321 3.549 RESID 57 (L): H 8.410 8.410 8.455 -0.045 RESID 58 (R): N 117.730 117.730 119.600 -1.870 RESID 58 (R): HA 3.816 3.816 4.276 -0.460 RESID 58 (R): C 176.710 176.710 178.366 -1.656 RESID 58 (R): CA 62.480 62.480 58.773 3.707 RESID 58 (R): CB 30.985 30.985 30.042 0.943 RESID 58 (R): H 7.307 7.307 8.183 -0.876 RESID 59 (L): N 119.360 119.360 120.573 -1.213 RESID 59 (L): HA 4.217 4.217 4.069 0.148 RESID 59 (L): C 178.830 178.830 178.852 -0.022 RESID 59 (L): CA 58.230 58.230 58.140 0.090 RESID 59 (L): CB 41.360 41.360 41.547 -0.187 RESID 59 (L): H 8.927 8.927 7.848 1.079 RESID 60 (R): N 117.051 117.051 118.593 -1.542 RESID 60 (R): HA 4.271 4.271 4.068 0.203 RESID 60 (R): C 179.900 179.900 178.828 1.072 RESID 60 (R): CA 59.480 59.480 59.357 0.123 RESID 60 (R): CB 30.650 30.650 29.882 0.768 RESID 60 (R): H 8.298 8.298 7.775 0.523 RESID 61 (L): N 121.560 121.560 120.610 0.950 RESID 61 (L): HA 3.980 3.980 4.108 -0.128 RESID 61 (L): C 180.120 180.120 178.535 1.585 RESID 61 (L): CA 58.330 58.330 57.995 0.335 RESID 61 (L): CB 41.640 41.640 41.222 0.418 RESID 61 (L): H 8.416 8.416 7.578 0.838 RESID 62 (Y): N 123.523 123.523 120.474 3.049 RESID 62 (Y): HA 3.949 3.949 4.150 -0.201 RESID 62 (Y): C 176.620 176.620 177.885 -1.265 RESID 62 (Y): CA 62.940 62.940 62.043 0.897 RESID 62 (Y): CB 38.540 38.540 38.536 0.004 RESID 62 (Y): H 9.475 9.475 8.892 0.583 RESID 63 (D): N 118.115 118.115 118.087 0.028 RESID 63 (D): HA 4.371 4.371 4.173 0.198 RESID 63 (D): C 178.850 178.850 177.601 1.249 RESID 63 (D): CA 57.250 57.250 56.900 0.350 RESID 63 (D): CB 41.830 41.830 41.323 0.507 RESID 63 (D): H 9.316 9.316 8.491 0.825 RESID 64 (N): N 112.269 112.269 112.416 -0.147 RESID 64 (N): HA 4.740 4.740 4.795 -0.055 RESID 64 (N): C 173.600 173.600 174.494 -0.894 RESID 64 (N): CA 54.390 54.390 52.828 1.562 RESID 64 (N): CB 40.582 40.582 39.901 0.681 RESID 64 (N): H 8.247 8.247 7.946 0.301 RESID 65 (F): N 117.496 117.496 121.176 -3.680 RESID 65 (F): HA 4.951 4.951 4.787 0.164 RESID 65 (F): C 173.620 173.620 175.994 -2.374 RESID 65 (F): CA 58.411 58.411 60.157 -1.746 RESID 65 (F): CB 41.930 41.930 41.454 0.476 RESID 65 (F): H 7.862 7.862 7.969 -0.107 RESID 66 (V): N 117.620 117.620 120.000 -2.380 RESID 66 (V): HA 2.413 2.413 2.410 0.003 RESID 66 (V): C 176.390 176.390 177.379 -0.989 RESID 66 (V): CA 65.490 65.490 65.401 0.089 RESID 66 (V): CB 30.340 30.340 30.549 -0.209 RESID 66 (V): H 7.831 7.831 8.667 -0.836 RESID 67 (S): N 110.222 110.222 116.727 -6.505 RESID 67 (S): HA 3.415 3.415 4.041 -0.626 RESID 67 (S): C 174.940 174.940 176.336 -1.396 RESID 67 (S): CA 60.310 60.310 61.079 -0.769 RESID 67 (S): CB 62.740 62.740 62.255 0.485 RESID 67 (S): H 7.379 7.379 8.065 -0.686 RESID 68 (K): N 118.440 118.440 121.340 -2.900 RESID 68 (K): HA 4.138 4.138 4.059 0.079 RESID 68 (K): C 177.590 177.590 176.729 0.861 RESID 68 (K): CA 56.777 56.777 57.941 -1.164 RESID 68 (K): CB 31.650 31.650 32.597 -0.947 RESID 68 (K): H 7.125 7.125 7.637 -0.512 RESID 69 (F): N 113.589 113.589 110.644 2.945 RESID 69 (F): HA 4.838 4.838 4.587 0.251 RESID 69 (F): C 175.910 175.910 175.880 0.030 RESID 69 (F): CA 56.180 56.180 54.961 1.219 RESID 69 (F): CB 37.750 37.750 37.825 -0.075 RESID 69 (F): H 7.276 7.276 7.022 0.254 RESID 70 (Y): N 120.233 120.233 124.196 -3.963 RESID 70 (Y): HA 3.890 3.890 4.142 -0.252 RESID 70 (Y): C 173.710 173.710 175.455 -1.745 RESID 70 (Y): CA 60.020 60.020 62.135 -2.115 RESID 70 (Y): CB 37.590 37.590 39.004 -1.414 RESID 70 (Y): H 7.055 7.055 7.380 -0.325 RESID 71 (D): N 115.241 115.241 113.042 2.199 RESID 71 (D): HA 4.046 4.046 4.699 -0.653 RESID 71 (D): C 176.500 176.500 176.536 -0.036 RESID 71 (D): CA 53.490 53.490 53.252 0.238 RESID 71 (D): CB 39.930 39.930 41.214 -1.284 RESID 71 (D): H 8.193 8.193 8.466 -0.273 RESID 72 (K): N 117.453 117.453 119.472 -2.019 RESID 72 (K): HA 3.965 3.965 4.298 -0.333 RESID 72 (K): C 175.720 175.720 176.462 -0.742 RESID 72 (K): CA 54.580 54.580 57.440 -2.860 RESID 72 (K): CB 32.880 32.880 33.089 -0.209 RESID 72 (K): H 7.737 7.737 7.756 -0.019 RESID 73 (I): N 112.683 112.683 113.310 -0.627 RESID 73 (I): HA 4.490 4.490 4.517 -0.027 RESID 73 (I): C 174.170 174.170 173.948 0.222 RESID 73 (I): CA 58.390 58.390 58.575 -0.185 RESID 73 (I): CB 40.700 40.700 41.395 -0.695 RESID 73 (I): H 6.776 6.776 7.333 -0.557 RESID 74 (N): N 122.212 122.212 119.432 2.780 RESID 74 (N): HA 4.379 4.379 4.489 -0.110 RESID 74 (N): C 176.870 176.870 176.541 0.329 RESID 74 (N): CA 55.140 55.140 54.030 1.110 RESID 74 (N): CB 39.900 39.900 39.223 0.677 RESID 74 (N): H 8.615 8.615 8.787 -0.172 RESID 75 (Q): N 125.170 125.170 124.686 0.484 RESID 75 (Q): HA 4.178 4.178 3.751 0.427 RESID 75 (Q): C 176.850 176.850 177.584 -0.734 RESID 75 (Q): CA 59.660 59.660 58.947 0.713 RESID 75 (Q): CB 29.240 29.240 28.081 1.159 RESID 75 (Q): H 9.034 9.034 8.719 0.315 RESID 76 (L): N 117.920 117.920 119.024 -1.104 RESID 76 (L): HA 3.965 3.965 3.864 0.101 RESID 76 (L): C 179.680 179.680 178.326 1.354 RESID 76 (L): CA 57.470 57.470 57.172 0.298 RESID 76 (L): CB 40.460 40.460 41.359 -0.899 RESID 76 (L): H 8.090 8.090 8.019 0.071 RESID 77 (S): N 116.225 116.225 115.635 0.590 RESID 77 (S): HA 3.922 3.922 3.711 0.211 RESID 77 (S): C 172.930 172.930 175.977 -3.047 RESID 77 (S): CA 62.290 62.290 61.315 0.975 RESID 77 (S): CB 62.500 62.500 62.877 -0.377 RESID 77 (S): H 7.510 7.510 7.638 -0.128 RESID 78 (V): N 117.910 117.910 119.653 -1.743 RESID 78 (V): HA 3.144 3.144 3.865 -0.721 RESID 78 (V): C 177.380 177.380 177.427 -0.047 RESID 78 (V): CA 67.540 67.540 65.808 1.732 RESID 78 (V): CB 31.660 31.660 31.114 0.546 RESID 78 (V): H 7.315 7.315 7.421 -0.106 RESID 79 (V): N 115.795 115.795 117.568 -1.773 RESID 79 (V): HA 3.296 3.296 3.596 -0.300 RESID 79 (V): C 177.190 177.190 177.396 -0.206 RESID 79 (V): CA 67.010 67.010 66.333 0.677 RESID 79 (V): CB 31.760 31.760 30.875 0.885 RESID 79 (V): H 7.571 7.571 7.570 0.001 RESID 80 (K): N 119.090 119.090 121.193 -2.103 RESID 80 (K): HA 3.770 3.770 3.830 -0.060 RESID 80 (K): C 180.080 180.080 179.033 1.047 RESID 80 (K): CA 60.410 60.410 59.588 0.822 RESID 80 (K): CB 31.495 31.495 31.636 -0.141 RESID 80 (K): H 7.762 7.762 7.672 0.090 RESID 81 (Y): N 120.664 120.664 118.423 2.241 RESID 81 (Y): HA 3.760 3.760 4.387 -0.627 RESID 81 (Y): C 178.834 178.834 178.381 0.453 RESID 81 (Y): CA 57.120 57.120 59.690 -2.570 RESID 81 (Y): CB 35.720 35.720 37.574 -1.854 RESID 81 (Y): H 8.320 8.320 7.481 0.839 RESID 82 (L): N 122.470 122.470 120.573 1.897 RESID 82 (L): HA 3.246 3.246 3.998 -0.752 RESID 82 (L): C 178.815 178.815 178.548 0.267 RESID 82 (L): CA 57.860 57.860 57.856 0.004 RESID 82 (L): CB 39.270 39.270 41.245 -1.976 RESID 82 (L): H 7.958 7.958 7.679 0.279 RESID 83 (L): N 119.300 119.300 119.899 -0.599 RESID 83 (L): HA 3.709 3.709 3.737 -0.028 RESID 83 (L): C 177.820 177.820 178.881 -1.061 RESID 83 (L): CA 58.710 58.710 58.788 -0.078 RESID 83 (L): CB 39.710 39.710 41.358 -1.648 RESID 83 (L): H 8.892 8.892 8.690 0.202 RESID 84 (A): N 119.895 119.895 120.316 -0.421 RESID 84 (A): HA 4.248 4.248 3.907 0.341 RESID 84 (A): C 180.330 180.330 179.875 0.455 RESID 84 (A): CA 54.730 54.730 55.437 -0.707 RESID 84 (A): CB 18.810 18.810 18.145 0.665 RESID 84 (A): H 8.169 8.169 8.346 -0.177 RESID 85 (S): N 115.940 115.940 115.108 0.832 RESID 85 (S): HA 4.343 4.343 4.235 0.108 RESID 85 (S): C 173.900 173.900 176.590 -2.690 RESID 85 (S): CA 60.480 60.480 62.205 -1.725 RESID 85 (S): CB 63.200 63.200 63.316 -0.116 RESID 85 (S): H 7.820 7.820 7.695 0.125 RESID 86 (L): N 118.282 118.282 122.008 -3.726 RESID 86 (L): HA 4.225 4.225 4.297 -0.072 RESID 86 (L): C 178.170 178.170 178.117 0.053 RESID 86 (L): CA 54.610 54.610 56.249 -1.639 RESID 86 (L): CB 42.156 42.156 42.020 0.136 RESID 86 (L): H 7.568 7.568 8.369 -0.801 RESID 87 (K): N 121.521 121.521 117.721 3.800 RESID 87 (K): HA 4.028 4.028 4.162 -0.134 RESID 87 (K): C 176.880 176.880 177.510 -0.630 RESID 87 (K): CA 59.176 59.176 58.406 0.770 RESID 87 (K): CB 32.259 32.259 32.490 -0.231 RESID 87 (K): H 7.125 7.125 8.240 -1.115 RESID 88 (D): N 117.605 117.605 117.806 -0.201 RESID 88 (D): HA 4.668 4.668 4.591 0.077 RESID 88 (D): C 175.600 175.600 176.564 -0.964 RESID 88 (D): CA 54.600 54.600 55.475 -0.875 RESID 88 (D): CB 40.867 40.867 41.712 -0.846 RESID 88 (D): H 8.358 8.358 7.669 0.689 RESID 89 (S): N 113.811 113.811 116.348 -2.537 RESID 89 (S): HA 4.237 4.237 4.332 -0.095 RESID 89 (S): C 176.040 176.040 175.398 0.642 RESID 89 (S): CA 58.260 58.260 59.166 -0.907 RESID 89 (S): CB 63.831 63.831 63.893 -0.062 RESID 89 (S): H 7.561 7.561 7.582 -0.021 RESID 90 (K): N 125.490 125.490 120.425 5.065 RESID 90 (K): HA 4.105 4.105 4.180 -0.075 RESID 90 (K): C 175.110 175.110 175.779 -0.669 RESID 90 (K): CA 55.080 55.080 57.174 -2.094 RESID 90 (K): CB 32.142 32.142 32.294 -0.152 RESID 90 (K): H 8.723 8.723 8.448 0.275 RESID 91 (D): N 120.393 120.393 118.481 1.912 RESID 91 (D): HA 4.651 4.651 4.592 0.059 RESID 91 (D): C 176.100 176.100 176.045 0.055 RESID 91 (D): CA 52.200 52.200 53.156 -0.956 RESID 91 (D): CB 40.700 40.700 42.270 -1.570 RESID 91 (D): H 7.924 7.924 7.575 0.349 RESID 92 (F): N 122.620 122.620 124.524 -1.904 RESID 92 (F): HA 4.364 4.364 4.647 -0.283 RESID 92 (F): CA 60.200 60.200 57.749 2.451 RESID 92 (F): CB 39.800 39.800 38.553 1.247 RESID 92 (F): H 7.823 7.823 8.518 -0.696 RESID 93 (D): N 117.970 117.970 121.088 -3.118 RESID 93 (D): HA 4.471 4.471 4.267 0.204 RESID 93 (D): C 179.160 179.160 178.136 1.024 RESID 93 (D): CA 57.860 57.860 57.813 0.047 RESID 93 (D): CB 40.310 40.310 40.612 -0.302 RESID 93 (D): H 8.309 8.309 8.466 -0.157 RESID 94 (E): N 123.150 123.150 119.228 3.922 RESID 94 (E): HA 4.136 4.136 4.098 0.038 RESID 94 (E): C 178.700 178.700 179.004 -0.304 RESID 94 (E): CA 59.340 59.340 59.459 -0.119 RESID 94 (E): CB 29.860 29.860 29.511 0.349 RESID 94 (E): H 7.884 7.884 7.842 0.042 RESID 95 (S): N 115.910 115.910 116.190 -0.280 RESID 95 (S): HA 4.326 4.326 4.195 0.131 RESID 95 (S): C 175.360 175.360 176.733 -1.373 RESID 95 (S): CA 62.500 62.500 61.706 0.794 RESID 95 (S): CB 62.230 62.230 62.792 -0.562 RESID 95 (S): H 8.181 8.181 7.711 0.470 RESID 96 (L): N 119.630 119.630 123.924 -4.294 RESID 96 (L): HA 3.900 3.900 4.055 -0.155 RESID 96 (L): C 178.170 178.170 178.380 -0.210 RESID 96 (L): CA 58.330 58.330 58.304 0.026 RESID 96 (L): CB 41.550 41.550 41.667 -0.117 RESID 96 (L): H 8.238 8.238 8.364 -0.126 RESID 97 (K): N 120.131 120.131 118.761 1.370 RESID 97 (K): HA 4.063 4.063 3.983 0.080 RESID 97 (K): C 178.800 178.800 179.307 -0.507 RESID 97 (K): CA 59.460 59.460 60.316 -0.856 RESID 97 (K): CB 31.660 31.660 32.585 -0.925 RESID 97 (K): H 7.585 7.585 8.211 -0.626 RESID 98 (Y): N 117.727 117.727 119.270 -1.543 RESID 98 (Y): HA 4.060 4.060 4.292 -0.232 RESID 98 (Y): C 179.900 179.900 178.462 1.438 RESID 98 (Y): CA 63.130 63.130 61.514 1.616 RESID 98 (Y): CB 39.240 39.240 38.437 0.803 RESID 98 (Y): H 8.034 8.034 8.785 -0.751 RESID 99 (L): N 120.667 120.667 119.103 1.564 RESID 99 (L): HA 3.908 3.908 4.254 -0.346 RESID 99 (L): C 177.440 177.440 179.174 -1.734 RESID 99 (L): CA 58.560 58.560 56.454 2.106 RESID 99 (L): CB 42.040 42.040 40.809 1.231 RESID 99 (L): H 8.224 8.224 8.222 0.002 RESID 100 (D): N 119.480 119.480 122.349 -2.869 RESID 100 (D): HA 4.330 4.330 4.338 -0.008 RESID 100 (D): C 179.770 179.770 177.642 2.128 RESID 100 (D): CA 57.530 57.530 58.275 -0.745 RESID 100 (D): CB 40.844 40.844 40.983 -0.139 RESID 100 (D): H 8.606 8.606 8.458 0.148 RESID 101 (D): N 120.060 120.060 120.252 -0.192 RESID 101 (D): HA 4.365 4.365 4.394 -0.029 RESID 101 (D): C 178.410 178.410 178.422 -0.012 RESID 101 (D): CA 57.020 57.020 57.259 -0.239 RESID 101 (D): CB 40.340 40.340 41.063 -0.723 RESID 101 (D): H 8.459 8.459 8.079 0.380 RESID 102 (L): N 121.600 121.600 120.697 0.903 RESID 102 (L): HA 3.897 3.897 4.131 -0.234 RESID 102 (L): C 178.890 178.890 178.321 0.569 RESID 102 (L): CA 57.238 57.238 57.500 -0.262 RESID 102 (L): CB 39.830 39.830 41.896 -2.066 RESID 102 (L): H 7.698 7.698 8.211 -0.513 RESID 103 (K): N 119.150 119.150 120.003 -0.853 RESID 103 (K): HA 3.601 3.601 4.016 -0.415 RESID 103 (K): C 177.630 177.630 178.542 -0.912 RESID 103 (K): CA 60.630 60.630 59.989 0.641 RESID 103 (K): CB 32.340 32.340 32.357 -0.017 RESID 103 (K): H 8.128 8.128 8.370 -0.242 RESID 104 (A): N 119.949 119.949 121.767 -1.818 RESID 104 (A): HA 4.211 4.211 4.055 0.156 RESID 104 (A): C 179.710 179.710 179.939 -0.229 RESID 104 (A): CA 55.120 55.120 55.194 -0.074 RESID 104 (A): CB 17.844 17.844 18.286 -0.442 RESID 104 (A): H 8.119 8.119 7.936 0.183 RESID 105 (Q): N 119.420 119.420 117.007 2.413 RESID 105 (Q): HA 4.079 4.079 4.340 -0.261 RESID 105 (Q): C 179.850 179.850 178.315 1.535 RESID 105 (Q): CA 58.910 58.910 58.423 0.487 RESID 105 (Q): CB 27.850 27.850 28.640 -0.790 RESID 105 (Q): H 8.023 8.023 8.220 -0.197 RESID 106 (F): N 119.920 119.920 118.783 1.137 RESID 106 (F): HA 4.340 4.340 4.601 -0.261 RESID 106 (F): C 178.010 178.010 177.581 0.429 RESID 106 (F): CA 57.330 57.330 60.331 -3.001 RESID 106 (F): CB 37.200 37.200 39.363 -2.163 RESID 106 (F): H 8.541 8.541 7.787 0.754 RESID 107 (Q): N 118.943 118.943 120.150 -1.207 RESID 107 (Q): HA 4.094 4.094 4.012 0.082 RESID 107 (Q): C 179.370 179.370 178.168 1.202 RESID 107 (Q): CA 59.270 59.270 59.733 -0.463 RESID 107 (Q): CB 28.490 28.490 28.797 -0.307 RESID 107 (Q): H 8.753 8.753 8.867 -0.114 RESID 108 (E): N 121.230 121.230 118.059 3.171 RESID 108 (E): HA 4.141 4.141 4.227 -0.086 RESID 108 (E): C 179.460 179.460 178.512 0.948 RESID 108 (E): CA 59.100 59.100 58.953 0.147 RESID 108 (E): CB 29.220 29.220 29.457 -0.237 RESID 108 (E): H 8.183 8.183 8.353 -0.170 RESID 109 (L): N 120.196 120.196 119.671 0.525 RESID 109 (L): HA 4.087 4.087 4.312 -0.225 RESID 109 (L): C 179.600 179.600 178.868 0.732 RESID 109 (L): CA 58.010 58.010 56.733 1.276 RESID 109 (L): CB 41.660 41.660 42.201 -0.541 RESID 109 (L): H 7.988 7.988 7.899 0.089 RESID 110 (D): N 119.355 119.355 120.932 -1.577 RESID 110 (D): HA 4.594 4.594 4.360 0.234 RESID 110 (D): C 178.110 178.110 178.014 0.096 RESID 110 (D): CA 56.360 56.360 57.739 -1.379 RESID 110 (D): CB 40.220 40.220 41.149 -0.929 RESID 110 (D): H 7.962 7.962 8.602 -0.640 RESID 111 (S): N 115.990 115.990 114.322 1.668 RESID 111 (S): HA 4.345 4.345 3.506 0.839 RESID 111 (S): C 175.640 175.640 176.434 -0.794 RESID 111 (S): CA 60.490 60.490 60.901 -0.411 RESID 111 (S): CB 63.225 63.225 62.761 0.464 RESID 111 (S): H 8.067 8.067 7.746 0.321 RESID 112 (K): N 120.764 120.764 121.969 -1.205 RESID 112 (K): HA 4.314 4.314 4.081 0.233 RESID 112 (K): C 176.940 176.940 178.177 -1.237 RESID 112 (K): CA 56.927 56.927 58.600 -1.673 RESID 112 (K): CB 32.559 32.559 32.374 0.185 RESID 112 (K): H 7.734 7.734 7.741 -0.007 RESID 113 (K): N 119.910 119.910 116.860 3.050 RESID 113 (K): HA 4.247 4.247 4.158 0.089 RESID 113 (K): C 176.870 176.870 178.136 -1.266 RESID 113 (K): CA 57.011 57.011 58.254 -1.243 RESID 113 (K): CB 32.518 32.518 33.037 -0.519 RESID 113 (K): H 7.836 7.836 7.635 0.201 RESID 114 (Q): N 120.303 120.303 114.386 5.917 RESID 114 (Q): HA 4.289 4.289 4.490 -0.201 RESID 114 (Q): CA 56.330 56.330 55.342 0.988 RESID 114 (Q): CB 29.180 29.180 30.364 -1.184 RESID 114 (Q): H 8.333 8.333 8.084 0.249 RESID 115 (R): N 121.335 121.335 119.747 1.588 RESID 115 (R): HA 4.306 4.306 4.491 -0.185 RESID 115 (R): CA 56.610 56.610 55.175 1.435 RESID 115 (R): CB 30.640 30.640 30.403 0.237 RESID 115 (R): H 8.347 8.347 7.764 0.583 RESID 116 (N): HA 4.785 4.785 4.380 0.405 RESID 116 (N): C 175.130 175.130 175.475 -0.345 RESID 116 (N): CA 53.100 53.100 55.280 -2.180 RESID 116 (N): CB 39.090 39.090 39.013 0.077 RESID 117 (N): N 118.260 118.260 114.560 3.700 RESID 117 (N): HA 4.711 4.711 4.765 -0.054 RESID 117 (N): C 175.610 175.610 173.865 1.745 RESID 117 (N): CA 53.230 53.230 52.749 0.481 RESID 117 (N): CB 38.729 38.729 40.014 -1.285 RESID 117 (N): H 8.428 8.428 7.785 0.643 RESID 118 (G): N 109.052 109.052 108.815 0.237 RESID 118 (G): C 174.210 174.210 174.555 -0.345 RESID 118 (G): CA 45.415 45.415 45.233 0.182 RESID 118 (G): H 8.486 8.486 8.645 -0.159 RESID 119 (S): N 115.711 115.711 115.049 0.662 RESID 119 (S): HA 4.450 4.450 4.303 0.147 RESID 119 (S): C 174.290 174.290 174.281 0.009 RESID 119 (S): CA 58.450 58.450 59.344 -0.894 RESID 119 (S): CB 63.940 63.940 63.378 0.562 RESID 119 (S): H 8.027 8.027 8.461 -0.434 RESID 120 (K): N 122.990 122.990 125.892 -2.902 RESID 120 (K): HA 4.313 4.313 4.462 -0.149 RESID 120 (K): CA 56.070 56.070 54.559 1.511 RESID 120 (K): CB 32.780 32.780 35.153 -2.373 RESID 120 (K): H 8.446 8.446 8.033 0.413 RESID 121 (D): N 121.190 121.190 120.875 0.315 RESID 121 (D): HA 4.594 4.594 4.477 0.117 RESID 121 (D): CA 54.800 54.800 54.886 -0.086 RESID 121 (D): CB 41.770 41.770 41.462 0.309 RESID 121 (D): H 8.194 8.194 8.345 -0.151 RESID 122 (H): HA 4.839 4.839 4.627 0.212 RESID 122 (H): C 175.170 175.170 175.298 -0.128 RESID 122 (H): CA 56.490 56.490 55.664 0.826 RESID 122 (H): CB 28.010 28.010 30.811 -2.800 RESID 123 (G): N 109.174 109.174 109.365 -0.191 RESID 123 (G): C 175.700 175.700 173.041 2.659 RESID 123 (G): CA 47.260 47.260 45.585 1.675 RESID 123 (G): H 8.617 8.617 7.696 0.921 RESID 124 (D): N 120.900 120.900 121.627 -0.727 RESID 124 (D): HA 4.435 4.435 4.698 -0.263 RESID 124 (D): C 176.890 176.890 176.682 0.208 RESID 124 (D): CA 56.900 56.900 53.437 3.463 RESID 124 (D): CB 40.170 40.170 42.517 -2.347 RESID 124 (D): H 8.704 8.704 8.504 0.200 RESID 125 (G): N 109.476 109.476 114.864 -5.388 RESID 125 (G): C 174.840 174.840 175.852 -1.012 RESID 125 (G): CA 47.150 47.150 46.598 0.552 RESID 125 (G): H 8.436 8.436 8.602 -0.166 RESID 126 (I): N 121.826 121.826 119.349 2.477 RESID 126 (I): HA 3.657 3.657 3.761 -0.104 RESID 126 (I): C 179.600 179.600 177.182 2.418 RESID 126 (I): CA 66.200 66.200 63.866 2.334 RESID 126 (I): CB 38.080 38.080 37.536 0.544 RESID 126 (I): H 8.469 8.469 7.842 0.627 RESID 127 (L): N 119.710 119.710 119.903 -0.193 RESID 127 (L): HA 4.228 4.228 4.080 0.148 RESID 127 (L): C 180.380 180.380 178.870 1.510 RESID 127 (L): CA 58.290 58.290 57.423 0.867 RESID 127 (L): CB 41.900 41.900 40.880 1.020 RESID 127 (L): H 7.955 7.955 7.894 0.061 RESID 128 (L): N 119.500 119.500 121.298 -1.798 RESID 128 (L): HA 4.222 4.222 4.030 0.192 RESID 128 (L): C 176.100 176.100 178.394 -2.294 RESID 128 (L): CA 57.840 57.840 58.010 -0.170 RESID 128 (L): CB 42.300 42.300 41.590 0.710 RESID 128 (L): H 7.482 7.482 7.684 -0.202 RESID 129 (I): N 121.176 121.176 119.269 1.907 RESID 129 (I): HA 3.440 3.440 3.492 -0.052 RESID 129 (I): C 177.590 177.590 177.747 -0.157 RESID 129 (I): CA 66.530 66.530 66.015 0.515 RESID 129 (I): CB 38.090 38.090 37.378 0.712 RESID 129 (I): H 8.238 8.238 7.664 0.574 RESID 130 (D): N 120.580 120.580 120.451 0.129 RESID 130 (D): HA 4.561 4.561 4.300 0.261 RESID 130 (D): C 180.380 180.380 178.470 1.910 RESID 130 (D): CA 58.010 58.010 58.031 -0.021 RESID 130 (D): CB 39.800 39.800 40.835 -1.035 RESID 130 (D): H 9.175 9.175 8.561 0.614 RESID 131 (S): N 117.055 117.055 115.685 1.370 RESID 131 (S): HA 4.350 4.350 4.163 0.187 RESID 131 (S): CA 61.610 61.610 62.238 -0.628 RESID 131 (S): CB 62.670 62.670 63.028 -0.358 RESID 131 (S): H 8.147 8.147 7.915 0.232 RESID 132 (E): N 125.100 125.100 122.295 2.805 RESID 132 (E): HA 4.076 4.076 4.149 -0.073 RESID 132 (E): C 178.170 178.170 179.287 -1.117 RESID 132 (E): CA 58.250 58.250 59.200 -0.950 RESID 132 (E): CB 29.240 29.240 29.666 -0.426 RESID 132 (E): H 7.992 7.992 8.198 -0.206 RESID 133 (I): N 126.599 126.599 117.175 9.424 RESID 133 (I): HA 3.418 3.418 4.012 -0.594 RESID 133 (I): C 177.100 177.100 177.585 -0.485 RESID 133 (I): CA 66.950 66.950 64.236 2.714 RESID 133 (I): CB 38.390 38.390 37.267 1.123 RESID 133 (I): H 9.336 9.336 8.273 1.063 RESID 134 (A): N 120.800 120.800 123.837 -3.037 RESID 134 (A): HA 4.192 4.192 3.981 0.211 RESID 134 (A): C 180.640 180.640 179.494 1.146 RESID 134 (A): CA 55.400 55.400 55.427 -0.027 RESID 134 (A): CB 17.460 17.460 17.952 -0.492 RESID 134 (A): H 7.846 7.846 8.419 -0.573 RESID 135 (R): N 118.650 118.650 118.806 -0.156 RESID 135 (R): HA 3.970 3.970 4.041 -0.071 RESID 135 (R): C 178.830 178.830 178.662 0.168 RESID 135 (R): CA 59.460 59.460 59.597 -0.137 RESID 135 (R): CB 31.040 31.040 30.359 0.681 RESID 135 (R): H 7.906 7.906 8.354 -0.448 RESID 136 (T): N 117.218 117.218 115.429 1.789 RESID 136 (T): HA 3.688 3.688 3.919 -0.231 RESID 136 (T): C 176.190 176.190 175.616 0.574 RESID 136 (T): CA 67.480 67.480 66.855 0.625 RESID 136 (T): CB 67.920 67.920 69.027 -1.107 RESID 136 (T): H 8.228 8.228 8.043 0.185 RESID 137 (Y): N 121.070 121.070 121.148 -0.078 RESID 137 (Y): HA 4.060 4.060 4.324 -0.264 RESID 137 (Y): C 178.380 178.380 177.569 0.811 RESID 137 (Y): CA 62.860 62.860 61.258 1.602 RESID 137 (Y): CB 37.870 37.870 38.853 -0.983 RESID 137 (Y): H 8.485 8.485 8.185 0.300 RESID 138 (L): N 119.140 119.140 121.176 -2.036 RESID 138 (L): HA 4.030 4.030 4.157 -0.127 RESID 138 (L): CA 57.520 57.520 56.656 0.864 RESID 138 (L): CB 41.950 41.950 41.764 0.186 RESID 138 (L): H 7.524 7.524 8.509 -0.985 RESID 139 (L): N 119.980 119.980 119.444 0.536 RESID 139 (L): HA 3.967 3.967 4.069 -0.102 RESID 139 (L): CA 57.310 57.310 56.661 0.649 RESID 139 (L): CB 41.490 41.490 41.215 0.275 RESID 139 (L): H 7.608 7.608 7.933 -0.325 RESID 140 (K): N 118.940 118.940 115.743 3.197 RESID 140 (K): HA 3.691 3.691 4.062 -0.371 RESID 140 (K): CA 58.660 58.660 58.570 0.090 RESID 140 (K): CB 32.590 32.590 31.952 0.638 RESID 140 (K): H 7.858 7.858 7.580 0.278 RESID 141 (N): N 116.896 116.896 116.407 0.489 RESID 141 (N): HA 4.551 4.551 4.929 -0.378 RESID 141 (N): CA 54.600 54.600 53.110 1.490 RESID 141 (N): CB 38.550 38.550 41.302 -2.752 RESID 141 (N): H 8.011 8.011 7.949 0.062 RESID 142 (D): N 120.270 120.270 122.589 -2.319 RESID 142 (D): HA 4.562 4.562 4.542 0.020 RESID 142 (D): CA 55.800 55.800 55.751 0.049 RESID 142 (D): CB 40.920 40.920 41.672 -0.752 RESID 142 (D): H 8.012 8.012 8.074 -0.062 RESID 143 (L): N 120.828 120.828 124.413 -3.585 RESID 143 (L): HA 4.290 4.290 3.957 0.333 RESID 143 (L): CA 56.490 56.490 57.580 -1.090 RESID 143 (L): CB 42.370 42.370 41.446 0.924 RESID 143 (L): H 7.844 7.844 8.515 -0.671 RESID 144 (V): N 119.340 119.340 115.506 3.834 RESID 144 (V): HA 3.958 3.958 3.725 0.233 RESID 144 (V): CA 63.680 63.680 64.955 -1.275 RESID 144 (V): CB 32.170 32.170 30.848 1.322 RESID 144 (V): H 7.870 7.870 7.993 -0.123 RESID 145 (K): N 119.706 119.706 121.836 -2.130 RESID 145 (K): HA 4.219 4.219 3.909 0.310 RESID 145 (K): CA 57.090 57.090 59.444 -2.354 RESID 145 (K): CB 33.040 33.040 32.075 0.965 RESID 145 (K): H 8.029 8.029 8.263 -0.234 RESID 146 (A): N 123.501 123.501 121.377 2.124 RESID 146 (A): HA 4.238 4.238 4.122 0.116 RESID 146 (A): CA 53.170 53.170 54.273 -1.103 RESID 146 (A): CB 18.860 18.860 19.136 -0.276 RESID 146 (A): H 8.113 8.113 7.472 0.641 RESID 147 (R): N 119.440 119.440 118.479 0.961 RESID 147 (R): CA 56.950 56.950 54.966 1.984 RESID 147 (R): CB 31.590 31.590 30.299 1.291 RESID 147 (R): H 8.148 8.148 7.752 0.396 RESID 148 (D): N 120.550 120.550 122.872 -2.322 RESID 148 (D): HA 4.560 4.560 4.476 0.084 RESID 148 (D): CA 54.780 54.780 54.898 -0.118 RESID 148 (D): CB 40.880 40.880 41.851 -0.971 RESID 148 (D): H 8.241 8.241 7.981 0.260 RESID 149 (L): N 121.270 121.270 126.710 -5.440 RESID 149 (L): HA 4.234 4.234 4.255 -0.021 RESID 149 (L): CA 55.280 55.280 55.498 -0.218 RESID 149 (L): CB 42.004 42.004 40.875 1.129 RESID 149 (L): H 7.975 7.975 8.591 -0.616 RESID 150 (L): N 119.970 119.970 128.562 -8.592 RESID 150 (L): CA 55.500 55.500 56.899 -1.399 RESID 150 (L): CB 42.430 42.430 41.785 0.645 RESID 150 (L): H 7.882 7.882 8.600 -0.718 RESID 151 (D): N 120.490 120.490 118.436 2.054 RESID 151 (D): HA 4.221 4.221 4.535 -0.314 RESID 151 (D): CA 55.020 55.020 54.018 1.002 RESID 151 (D): CB 41.400 41.400 41.871 -0.471 RESID 151 (D): H 8.125 8.125 7.817 0.308 RESID 152 (D): N 120.280 120.280 120.497 -0.217 RESID 152 (D): HA 4.563 4.563 4.402 0.161 RESID 152 (D): CA 54.500 54.500 55.808 -1.308 RESID 152 (D): CB 41.050 41.050 41.269 -0.219 RESID 152 (D): H 8.178 8.178 8.439 -0.261 RESID 153 (L): N 121.736 121.736 126.225 -4.489 RESID 153 (L): HA 4.241 4.241 4.795 -0.554 RESID 153 (L): CA 56.050 56.050 54.174 1.876 RESID 153 (L): CB 42.040 42.040 45.414 -3.374 RESID 153 (L): H 8.126 8.126 8.050 0.076 RESID 155 (K): N 120.974 120.974 116.555 4.419 RESID 155 (K): HA 4.309 4.309 4.061 0.248 RESID 155 (K): CA 56.100 56.100 57.795 -1.695 RESID 155 (K): CB 32.930 32.930 31.818 1.112 RESID 155 (K): H 7.969 7.969 7.924 0.045 RESID 156 (T): N 114.520 114.520 118.440 -3.920 RESID 156 (T): HA 4.290 4.290 4.187 0.103 RESID 156 (T): CA 62.300 62.300 65.087 -2.787 RESID 156 (T): CB 69.670 69.670 68.839 0.831 RESID 156 (T): H 8.076 8.076 7.798 0.278 RESID 157 (L): N 120.050 120.050 126.130 -6.080 RESID 157 (L): HA 4.181 4.181 3.946 0.235 RESID 157 (L): CA 56.820 56.820 57.300 -0.480 RESID 157 (L): CB 43.300 43.300 41.438 1.862 RESID 157 (L): H 8.304 8.304 8.680 -0.376 RESID 158 (D): N 124.410 124.410 118.630 5.780 RESID 158 (D): HA 4.511 4.511 4.416 0.095 RESID 158 (D): CA 54.680 54.680 56.043 -1.363 RESID 158 (D): CB 40.695 40.695 41.208 -0.513 RESID 158 (D): H 7.975 7.975 8.097 -0.122 RESID 159 (K): N 128.070 128.070 120.235 7.835 RESID 159 (K): HA 4.317 4.317 4.242 0.075 RESID 159 (K): CA 56.140 56.140 55.699 0.441 RESID 159 (K): CB 32.780 32.780 31.111 1.669 RESID 159 (K): H 7.965 7.965 7.880 0.085 N HA C CA CB H RESID 3 (N): 0.696 0.003 1.007 -0.797 0.186 0.265 RESID 4 (N): -2.597 0.001 -0.274 2.072 -1.644 0.157 RESID 5 (H): -0.183 0.395 -0.875 -3.335 -0.246 -0.321 RESID 6 (E): 2.281 0.045 -0.786 -0.757 0.459 -0.475 RESID 7 (I): -0.752 0.031 -1.265 -0.750 0.071 0.763 RESID 8 (D): -0.446 -0.097 0.329 -0.714 -0.292 -0.206 RESID 9 (T): -0.220 -0.085 -0.151 -0.795 -0.019 0.082 RESID 10 (I): 0.667 0.126 2.204 -2.017 0.207 0.044 RESID 11 (L): -2.470 0.146 -0.358 -0.347 0.778 -0.008 RESID 12 (S): -0.951 -0.229 0.201 -0.478 -0.487 -0.241 RESID 13 (T): -2.524 -0.137 0.425 -0.288 0.507 -0.366 RESID 14 (L): -1.960 0.437 -1.047 -0.744 0.748 -0.930 RESID 15 (R): 2.012 -1.588 -0.544 0.391 -0.243 -0.053 RESID 16 (M): -2.834 -0.193 0.290 -0.335 -0.460 -0.745 RESID 17 (E): -1.624 -0.053 -0.675 -0.855 1.048 -1.007 RESID 18 (A): 0.739 0.074 -0.330 -0.302 1.079 -0.340 RESID 19 (D): 2.014 -0.099 ----- 0.848 1.223 0.325 RESID 20 (P): ----- -0.574 0.768 -0.323 0.208 ----- RESID 21 (S): 0.235 -0.028 0.302 0.005 -0.401 0.009 RESID 22 (L): -0.907 0.325 0.668 -1.539 1.030 0.462 RESID 23 (H): 2.336 0.194 ----- -0.203 1.371 0.085 RESID 24 (P): ----- 0.138 0.602 -0.019 -0.062 ----- RESID 25 (L): -3.512 -0.319 -1.612 -0.702 -0.270 -0.217 RESID 26 (F): -2.889 -0.891 0.169 1.079 0.167 -0.735 RESID 27 (E): -2.364 0.038 0.416 -0.724 -0.117 -1.391 RESID 28 (Q): -0.035 -0.242 -0.701 0.293 -1.651 -0.670 RESID 29 (F): -3.850 0.463 0.420 -5.106 -1.523 0.114 RESID 30 (E): -4.604 -0.162 -0.547 -0.284 0.668 -1.149 RESID 31 (K): -0.390 0.222 -0.496 0.251 0.898 -0.153 RESID 32 (F): -1.570 0.449 0.328 -0.694 0.399 0.919 RESID 33 (Y): -0.727 0.019 0.422 2.504 1.367 -0.248 RESID 34 (E): 1.588 -0.248 0.483 0.486 -0.340 0.562 RESID 35 (E): -1.890 -0.224 -0.442 1.167 0.843 0.381 RESID 36 (K): 2.243 -0.310 -0.119 -0.613 2.996 -0.574 RESID 37 (L): -0.843 0.274 1.008 -0.192 0.462 0.026 RESID 38 (W): -1.139 0.608 0.836 -0.926 2.356 -0.228 RESID 39 (F): 4.313 0.068 1.085 1.413 0.188 1.519 RESID 40 (Q): 4.100 -0.554 0.670 2.363 -2.920 0.889 RESID 41 (L): -4.193 0.104 0.017 -0.265 -0.405 0.248 RESID 42 (S): 0.193 0.192 -0.601 -1.487 -0.228 -0.075 RESID 43 (E): 1.868 0.069 -1.322 0.572 0.679 -0.188 RESID 44 (S): 0.740 0.045 -0.103 1.520 0.041 0.007 RESID 45 (L): -0.010 -0.128 0.319 0.280 -1.340 0.210 RESID 46 (T): 2.843 -0.082 -1.310 0.488 0.648 0.365 RESID 47 (K): -3.587 -0.007 0.239 -0.143 0.064 -0.648 RESID 48 (F): -2.899 -0.274 0.557 3.326 1.405 -0.278 RESID 49 (F): -1.886 -0.109 -2.649 2.313 -0.367 0.935 RESID 50 (D): -3.477 0.479 -1.291 -1.781 0.321 -0.398 RESID 51 (D): 2.671 0.061 1.280 -1.019 1.306 -0.946 RESID 52 (A): 13.182 0.179 1.709 2.243 1.950 0.931 RESID 53 (K): -4.735 0.100 1.659 -0.892 -0.416 0.756 RESID 54 (S): 1.926 -0.974 1.226 0.836 0.535 0.005 RESID 55 (T): -3.604 -0.391 ----- 1.527 -0.531 -0.638 RESID 56 (P): ----- 0.460 -1.517 -0.586 0.156 ----- RESID 57 (L): -1.414 0.549 -2.160 -3.105 3.549 -0.045 RESID 58 (R): -1.870 -0.460 -1.656 3.707 0.943 -0.876 RESID 59 (L): -1.213 0.148 -0.022 0.090 -0.187 1.079 RESID 60 (R): -1.542 0.203 1.072 0.123 0.768 0.523 RESID 61 (L): 0.950 -0.128 1.585 0.335 0.418 0.838 RESID 62 (Y): 3.049 -0.201 -1.265 0.897 0.004 0.583 RESID 63 (D): 0.028 0.198 1.249 0.350 0.507 0.825 RESID 64 (N): -0.147 -0.055 -0.894 1.562 0.681 0.301 RESID 65 (F): -3.680 0.164 -2.374 -1.746 0.476 -0.107 RESID 66 (V): -2.380 0.003 -0.989 0.089 -0.209 -0.836 RESID 67 (S): -6.505 -0.626 -1.396 -0.769 0.485 -0.686 RESID 68 (K): -2.900 0.079 0.861 -1.164 -0.947 -0.512 RESID 69 (F): 2.945 0.251 0.030 1.219 -0.075 0.254 RESID 70 (Y): -3.963 -0.252 -1.745 -2.115 -1.414 -0.325 RESID 71 (D): 2.199 -0.653 -0.036 0.238 -1.284 -0.273 RESID 72 (K): -2.019 -0.333 -0.742 -2.860 -0.209 -0.019 RESID 73 (I): -0.627 -0.027 0.222 -0.185 -0.695 -0.557 RESID 74 (N): 2.780 -0.110 0.329 1.110 0.677 -0.172 RESID 75 (Q): 0.484 0.427 -0.734 0.713 1.159 0.315 RESID 76 (L): -1.104 0.101 1.354 0.298 -0.899 0.071 RESID 77 (S): 0.590 0.211 -3.047 0.975 -0.377 -0.128 RESID 78 (V): -1.743 -0.721 -0.047 1.732 0.546 -0.106 RESID 79 (V): -1.773 -0.300 -0.206 0.677 0.885 0.001 RESID 80 (K): -2.103 -0.060 1.047 0.822 -0.141 0.090 RESID 81 (Y): 2.241 -0.627 0.453 -2.570 -1.854 0.839 RESID 82 (L): 1.897 -0.752 0.267 0.004 -1.976 0.279 RESID 83 (L): -0.599 -0.028 -1.061 -0.078 -1.648 0.202 RESID 84 (A): -0.421 0.341 0.455 -0.707 0.665 -0.177 RESID 85 (S): 0.832 0.108 -2.690 -1.725 -0.116 0.125 RESID 86 (L): -3.726 -0.072 0.053 -1.639 0.136 -0.801 RESID 87 (K): 3.800 -0.134 -0.630 0.770 -0.231 -1.115 RESID 88 (D): -0.201 0.077 -0.964 -0.875 -0.846 0.689 RESID 89 (S): -2.537 -0.095 0.642 -0.907 -0.062 -0.021 RESID 90 (K): 5.065 -0.075 -0.669 -2.094 -0.152 0.275 RESID 91 (D): 1.912 0.059 0.055 -0.956 -1.570 0.349 RESID 92 (F): -1.904 -0.283 ----- 2.451 1.247 -0.696 RESID 93 (D): -3.118 0.204 1.024 0.047 -0.302 -0.157 RESID 94 (E): 3.922 0.038 -0.304 -0.119 0.349 0.042 RESID 95 (S): -0.280 0.131 -1.373 0.794 -0.562 0.470 RESID 96 (L): -4.294 -0.155 -0.210 0.026 -0.117 -0.126 RESID 97 (K): 1.370 0.080 -0.507 -0.856 -0.925 -0.626 RESID 98 (Y): -1.543 -0.232 1.438 1.616 0.803 -0.751 RESID 99 (L): 1.564 -0.346 -1.734 2.106 1.231 0.002 RESID 100 (D): -2.869 -0.008 2.128 -0.745 -0.139 0.148 RESID 101 (D): -0.192 -0.029 -0.012 -0.239 -0.723 0.380 RESID 102 (L): 0.903 -0.234 0.569 -0.262 -2.066 -0.513 RESID 103 (K): -0.853 -0.415 -0.912 0.641 -0.017 -0.242 RESID 104 (A): -1.818 0.156 -0.229 -0.074 -0.442 0.183 RESID 105 (Q): 2.413 -0.261 1.535 0.487 -0.790 -0.197 RESID 106 (F): 1.137 -0.261 0.429 -3.001 -2.163 0.754 RESID 107 (Q): -1.207 0.082 1.202 -0.463 -0.307 -0.114 RESID 108 (E): 3.171 -0.086 0.948 0.147 -0.237 -0.170 RESID 109 (L): 0.525 -0.225 0.732 1.276 -0.541 0.089 RESID 110 (D): -1.577 0.234 0.096 -1.379 -0.929 -0.640 RESID 111 (S): 1.668 0.839 -0.794 -0.411 0.464 0.321 RESID 112 (K): -1.205 0.233 -1.237 -1.673 0.185 -0.007 RESID 113 (K): 3.050 0.089 -1.266 -1.243 -0.519 0.201 RESID 114 (Q): 5.917 -0.201 ----- 0.988 -1.184 0.249 RESID 115 (R): 1.588 -0.185 ----- 1.435 0.237 0.583 RESID 116 (N): ----- 0.405 -0.345 -2.180 0.077 ----- RESID 117 (N): 3.700 -0.054 1.745 0.481 -1.285 0.643 RESID 118 (G): 0.237 ----- -0.345 0.182 ----- -0.159 RESID 119 (S): 0.662 0.147 0.009 -0.894 0.562 -0.434 RESID 120 (K): -2.902 -0.149 ----- 1.511 -2.373 0.413 RESID 121 (D): 0.315 0.117 ----- -0.086 0.309 -0.151 RESID 122 (H): ----- 0.212 -0.128 0.826 -2.800 ----- RESID 123 (G): -0.191 ----- 2.659 1.675 ----- 0.921 RESID 124 (D): -0.727 -0.263 0.208 3.463 -2.347 0.200 RESID 125 (G): -5.388 ----- -1.012 0.552 ----- -0.166 RESID 126 (I): 2.477 -0.104 2.418 2.334 0.544 0.627 RESID 127 (L): -0.193 0.148 1.510 0.867 1.020 0.061 RESID 128 (L): -1.798 0.192 -2.294 -0.170 0.710 -0.202 RESID 129 (I): 1.907 -0.052 -0.157 0.515 0.712 0.574 RESID 130 (D): 0.129 0.261 1.910 -0.021 -1.035 0.614 RESID 131 (S): 1.370 0.187 ----- -0.628 -0.358 0.232 RESID 132 (E): 2.805 -0.073 -1.117 -0.950 -0.426 -0.206 RESID 133 (I): 9.424 -0.594 -0.485 2.714 1.123 1.063 RESID 134 (A): -3.037 0.211 1.146 -0.027 -0.492 -0.573 RESID 135 (R): -0.156 -0.071 0.168 -0.137 0.681 -0.448 RESID 136 (T): 1.789 -0.231 0.574 0.625 -1.107 0.185 RESID 137 (Y): -0.078 -0.264 0.811 1.602 -0.983 0.300 RESID 138 (L): -2.036 -0.127 ----- 0.864 0.186 -0.985 RESID 139 (L): 0.536 -0.102 ----- 0.649 0.275 -0.325 RESID 140 (K): 3.197 -0.371 ----- 0.090 0.638 0.278 RESID 141 (N): 0.489 -0.378 ----- 1.490 -2.752 0.062 RESID 142 (D): -2.319 0.020 ----- 0.049 -0.752 -0.062 RESID 143 (L): -3.585 0.333 ----- -1.090 0.924 -0.671 RESID 144 (V): 3.834 0.233 ----- -1.275 1.322 -0.123 RESID 145 (K): -2.130 0.310 ----- -2.354 0.965 -0.234 RESID 146 (A): 2.124 0.116 ----- -1.103 -0.276 0.641 RESID 147 (R): 0.961 ----- ----- 1.984 1.291 0.396 RESID 148 (D): -2.322 0.084 ----- -0.118 -0.971 0.260 RESID 149 (L): -5.440 -0.021 ----- -0.218 1.129 -0.616 RESID 150 (L): -8.592 ----- ----- -1.399 0.645 -0.718 RESID 151 (D): 2.054 -0.314 ----- 1.002 -0.471 0.308 RESID 152 (D): -0.217 0.161 ----- -1.308 -0.219 -0.261 RESID 153 (L): -4.489 -0.554 ----- 1.876 -3.374 0.076 RESID 155 (K): 4.419 0.248 ----- -1.695 1.112 0.045 RESID 156 (T): -3.920 0.103 ----- -2.787 0.831 0.278 RESID 157 (L): -6.080 0.235 ----- -0.480 1.862 -0.376 RESID 158 (D): 5.780 0.095 ----- -1.363 -0.513 -0.122 RESID 159 (K): 7.835 0.075 ----- 0.441 1.669 0.085 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 152 Average Difference: 0.187 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 157 Average Difference: 0.031 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 127 Average Difference: 0.030 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 157 Average Difference: 0.039 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 154 Average Difference: 0.013 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 152 Average Difference: 0.012 +/- 0.513 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.969 0.891 RESID 2 (F): HA 4.669 4.669 4.795 -0.126 RESID 2 (F): C 175.375 175.375 173.469 1.906 RESID 2 (F): CA 57.420 57.420 57.156 0.264 RESID 2 (F): CB 39.560 39.560 42.249 -2.689 RESID 2 (F): H 8.310 8.310 8.059 0.251 RESID 3 (N): N 120.218 120.218 120.594 -0.376 RESID 3 (N): HA 4.660 4.660 4.690 -0.030 RESID 3 (N): C 174.878 174.878 172.310 2.568 RESID 3 (N): CA 53.830 53.830 53.187 0.643 RESID 3 (N): CB 39.494 39.494 40.371 -0.877 RESID 3 (N): H 8.600 8.600 7.556 1.044 RESID 4 (N): N 119.180 119.180 121.230 -2.050 RESID 4 (N): HA 4.661 4.661 4.523 0.138 RESID 4 (N): C 175.395 175.395 174.530 0.865 RESID 4 (N): CA 54.060 54.060 52.886 1.174 RESID 4 (N): CB 38.590 38.590 40.285 -1.695 RESID 4 (N): H 8.509 8.509 8.464 0.045 RESID 5 (H): N 119.307 119.307 120.461 -1.154 RESID 5 (H): HA 4.605 4.605 4.237 0.368 RESID 5 (H): C 176.254 176.254 176.941 -0.687 RESID 5 (H): CA 57.540 57.540 59.992 -2.451 RESID 5 (H): CB 29.730 29.730 30.090 -0.360 RESID 5 (H): H 8.463 8.463 8.674 -0.211 RESID 6 (E): N 121.109 121.109 120.070 1.039 RESID 6 (E): HA 4.203 4.203 4.152 0.051 RESID 6 (E): C 178.146 178.146 178.760 -0.614 RESID 6 (E): CA 58.250 58.250 59.062 -0.812 RESID 6 (E): CB 29.800 29.800 28.903 0.897 RESID 6 (E): H 8.416 8.416 8.338 0.078 RESID 7 (I): N 119.745 119.745 120.799 -1.054 RESID 7 (I): HA 3.883 3.883 3.673 0.210 RESID 7 (I): C 176.770 176.770 177.970 -1.200 RESID 7 (I): CA 62.600 62.600 64.086 -1.486 RESID 7 (I): CB 37.050 37.050 36.736 0.314 RESID 7 (I): H 8.218 8.218 7.875 0.343 RESID 8 (D): N 120.081 120.081 119.654 0.427 RESID 8 (D): HA 4.333 4.333 4.301 0.032 RESID 8 (D): C 178.870 178.870 178.511 0.359 RESID 8 (D): CA 57.170 57.170 57.751 -0.581 RESID 8 (D): CB 40.700 40.700 41.018 -0.318 RESID 8 (D): H 8.415 8.415 8.365 0.050 RESID 9 (T): N 115.764 115.764 115.970 -0.206 RESID 9 (T): HA 4.035 4.035 4.123 -0.088 RESID 9 (T): C 176.620 176.620 176.578 0.042 RESID 9 (T): CA 65.760 65.760 66.149 -0.389 RESID 9 (T): CB 68.760 68.760 68.698 0.062 RESID 9 (T): H 8.026 8.026 8.046 -0.020 RESID 10 (I): N 123.792 123.792 122.668 1.124 RESID 10 (I): HA 3.836 3.836 3.667 0.169 RESID 10 (I): C 179.750 179.750 177.426 2.324 RESID 10 (I): CA 63.730 63.730 65.766 -2.036 RESID 10 (I): CB 38.240 38.240 38.006 0.234 RESID 10 (I): H 7.977 7.977 8.135 -0.158 RESID 11 (L): N 117.855 117.855 119.982 -2.127 RESID 11 (L): HA 3.979 3.979 3.619 0.360 RESID 11 (L): C 178.950 178.950 178.424 0.526 RESID 11 (L): CA 57.840 57.840 57.709 0.131 RESID 11 (L): CB 41.360 41.360 41.494 -0.134 RESID 11 (L): H 8.301 8.301 8.302 -0.001 RESID 12 (S): N 114.650 114.650 115.503 -0.853 RESID 12 (S): HA 3.935 3.935 4.092 -0.157 RESID 12 (S): C 176.870 176.870 176.603 0.267 RESID 12 (S): CA 62.000 62.000 62.608 -0.608 RESID 12 (S): CB 62.290 62.290 62.881 -0.591 RESID 12 (S): H 8.304 8.304 8.018 0.286 RESID 13 (T): N 117.362 117.362 120.362 -3.000 RESID 13 (T): HA 3.907 3.907 3.961 -0.054 RESID 13 (T): C 176.600 176.600 176.540 0.060 RESID 13 (T): CA 66.290 66.290 67.097 -0.807 RESID 13 (T): CB 68.950 68.950 68.778 0.172 RESID 13 (T): H 7.881 7.881 8.089 -0.208 RESID 14 (L): N 120.121 120.121 121.405 -1.284 RESID 14 (L): HA 4.216 4.216 3.988 0.228 RESID 14 (L): C 177.610 177.610 178.574 -0.964 RESID 14 (L): CA 57.620 57.620 57.774 -0.154 RESID 14 (L): CB 41.830 41.830 41.501 0.329 RESID 14 (L): H 7.537 7.537 8.466 -0.929 RESID 15 (R): N 119.710 119.710 119.716 -0.006 RESID 15 (R): HA 2.303 2.303 4.182 -1.879 RESID 15 (R): C 177.650 177.650 179.108 -1.458 RESID 15 (R): CA 59.050 59.050 59.299 -0.249 RESID 15 (R): CB 29.780 29.780 30.295 -0.515 RESID 15 (R): H 8.026 8.026 7.909 0.117 RESID 16 (M): N 113.235 113.235 115.807 -2.572 RESID 16 (M): HA 4.083 4.083 4.341 -0.258 RESID 16 (M): C 177.880 177.880 177.671 0.209 RESID 16 (M): CA 57.670 57.670 58.381 -0.711 RESID 16 (M): CB 32.250 32.250 32.638 -0.388 RESID 16 (M): H 7.189 7.189 8.129 -0.940 RESID 17 (E): N 116.908 116.908 119.283 -2.375 RESID 17 (E): HA 4.289 4.289 4.291 -0.002 RESID 17 (E): C 176.330 176.330 176.920 -0.590 RESID 17 (E): CA 56.400 56.400 57.268 -0.868 RESID 17 (E): CB 31.660 31.660 30.372 1.288 RESID 17 (E): H 7.148 7.148 8.031 -0.883 RESID 18 (A): N 122.694 122.694 121.148 1.546 RESID 18 (A): HA 4.318 4.318 4.395 -0.077 RESID 18 (A): C 176.850 176.850 177.001 -0.151 RESID 18 (A): CA 51.490 51.490 51.848 -0.358 RESID 18 (A): CB 21.132 21.132 20.316 0.816 RESID 18 (A): H 7.531 7.531 7.535 -0.004 RESID 19 (D): N 123.564 123.564 121.167 2.397 RESID 19 (D): HA 4.662 4.662 4.706 -0.044 RESID 19 (D): CA 53.170 53.170 52.646 0.524 RESID 19 (D): CB 43.650 43.650 42.150 1.500 RESID 19 (D): H 8.728 8.728 8.585 0.143 RESID 20 (P): HA 2.507 2.507 2.995 -0.488 RESID 20 (P): C 178.873 178.873 178.139 0.734 RESID 20 (P): CA 64.314 64.314 64.734 -0.420 RESID 20 (P): CB 31.850 31.850 31.643 0.207 RESID 21 (S): N 115.315 115.315 114.846 0.469 RESID 21 (S): HA 4.132 4.132 4.171 -0.039 RESID 21 (S): C 176.140 176.140 175.712 0.428 RESID 21 (S): CA 61.561 61.561 61.438 0.123 RESID 21 (S): CB 62.602 62.602 63.004 -0.402 RESID 21 (S): H 8.673 8.673 8.713 -0.040 RESID 22 (L): N 118.660 118.660 119.109 -0.449 RESID 22 (L): HA 4.592 4.592 4.208 0.384 RESID 22 (L): C 178.530 178.530 177.554 0.976 RESID 22 (L): CA 54.410 54.410 55.487 -1.077 RESID 22 (L): CB 42.960 42.960 41.801 1.159 RESID 22 (L): H 8.408 8.408 7.884 0.524 RESID 23 (H): N 121.418 121.418 118.900 2.518 RESID 23 (H): HA 4.571 4.571 4.365 0.206 RESID 23 (H): CA 61.010 61.010 61.065 -0.055 RESID 23 (H): CB 28.960 28.960 27.835 1.125 RESID 23 (H): H 7.945 7.945 7.895 0.050 RESID 24 (P): HA 4.360 4.360 4.239 0.121 RESID 24 (P): C 179.200 179.200 178.277 0.923 RESID 24 (P): CA 66.250 66.250 66.259 -0.009 RESID 24 (P): CB 31.370 31.370 31.154 0.216 RESID 25 (L): N 114.512 114.512 118.400 -3.888 RESID 25 (L): HA 3.683 3.683 4.101 -0.418 RESID 25 (L): C 177.400 177.400 178.883 -1.483 RESID 25 (L): CA 57.151 57.151 57.643 -0.492 RESID 25 (L): CB 40.740 40.740 41.670 -0.930 RESID 25 (L): H 7.201 7.201 7.377 -0.176 RESID 26 (F): N 115.083 115.083 117.947 -2.864 RESID 26 (F): HA 3.379 3.379 3.550 -0.171 RESID 26 (F): C 178.470 178.470 178.080 0.390 RESID 26 (F): CA 62.290 62.290 59.137 3.153 RESID 26 (F): CB 38.503 38.503 37.371 1.132 RESID 26 (F): H 7.249 7.249 7.807 -0.558 RESID 27 (E): N 119.115 119.115 119.981 -0.866 RESID 27 (E): HA 4.000 4.000 4.048 -0.048 RESID 27 (E): C 179.180 179.180 179.294 -0.114 RESID 27 (E): CA 59.310 59.310 60.294 -0.984 RESID 27 (E): CB 29.160 29.160 28.960 0.200 RESID 27 (E): H 7.303 7.303 8.505 -1.202 RESID 28 (Q): N 119.304 119.304 118.886 0.418 RESID 28 (Q): HA 3.273 3.273 3.885 -0.612 RESID 28 (Q): C 177.270 177.270 178.626 -1.356 RESID 28 (Q): CA 58.750 58.750 59.107 -0.357 RESID 28 (Q): CB 26.840 26.840 28.774 -1.934 RESID 28 (Q): H 7.099 7.099 7.692 -0.593 RESID 29 (F): N 117.236 117.236 119.930 -2.694 RESID 29 (F): HA 4.515 4.515 4.340 0.175 RESID 29 (F): C 177.500 177.500 178.000 -0.500 RESID 29 (F): CA 56.550 56.550 60.623 -4.073 RESID 29 (F): CB 37.650 37.650 38.334 -0.684 RESID 29 (F): H 8.522 8.522 8.744 -0.222 RESID 30 (E): N 115.350 115.350 120.067 -4.717 RESID 30 (E): HA 3.832 3.832 4.002 -0.170 RESID 30 (E): C 177.860 177.860 178.760 -0.900 RESID 30 (E): CA 59.610 59.610 60.142 -0.532 RESID 30 (E): CB 30.210 30.210 29.546 0.664 RESID 30 (E): H 7.331 7.331 8.649 -1.318 RESID 31 (K): N 118.781 118.781 119.702 -0.921 RESID 31 (K): HA 4.066 4.066 3.964 0.102 RESID 31 (K): C 178.590 178.590 179.029 -0.439 RESID 31 (K): CA 58.790 58.790 59.347 -0.557 RESID 31 (K): CB 32.670 32.670 32.079 0.591 RESID 31 (K): H 7.571 7.571 7.754 -0.183 RESID 32 (F): N 115.669 115.669 117.202 -1.533 RESID 32 (F): HA 4.549 4.549 4.203 0.346 RESID 32 (F): C 178.050 178.050 178.066 -0.016 RESID 32 (F): CA 58.010 58.010 60.552 -2.542 RESID 32 (F): CB 38.170 38.170 38.377 -0.207 RESID 32 (F): H 8.930 8.930 8.228 0.702 RESID 33 (Y): N 118.327 118.327 120.942 -2.615 RESID 33 (Y): HA 3.809 3.809 4.191 -0.382 RESID 33 (Y): C 178.300 178.300 178.255 0.045 RESID 33 (Y): CA 61.920 61.920 62.388 -0.468 RESID 33 (Y): CB 38.700 38.700 38.765 -0.065 RESID 33 (Y): H 8.079 8.079 8.912 -0.833 RESID 34 (E): N 121.381 121.381 117.836 3.545 RESID 34 (E): HA 3.822 3.822 4.223 -0.401 RESID 34 (E): C 178.400 178.400 177.944 0.456 RESID 34 (E): CA 59.640 59.640 58.829 0.811 RESID 34 (E): CB 29.035 29.035 29.718 -0.683 RESID 34 (E): H 8.034 8.034 8.251 -0.217 RESID 35 (E): N 114.457 114.457 117.501 -3.044 RESID 35 (E): HA 4.099 4.099 4.313 -0.214 RESID 35 (E): C 174.250 174.250 175.901 -1.651 RESID 35 (E): CA 56.050 56.050 55.545 0.505 RESID 35 (E): CB 30.290 30.290 29.639 0.651 RESID 35 (E): H 7.775 7.775 7.640 0.135 RESID 36 (K): N 116.469 116.469 116.682 -0.213 RESID 36 (K): HA 1.932 1.932 2.401 -0.469 RESID 36 (K): C 174.800 174.800 174.874 -0.074 RESID 36 (K): CA 55.810 55.810 57.064 -1.254 RESID 36 (K): CB 32.640 32.640 30.652 1.988 RESID 36 (K): H 7.211 7.211 7.723 -0.512 RESID 37 (L): N 120.632 120.632 121.313 -0.681 RESID 37 (L): HA 4.378 4.378 4.095 0.283 RESID 37 (L): C 177.040 177.040 176.765 0.275 RESID 37 (L): CA 51.720 51.720 53.383 -1.663 RESID 37 (L): CB 39.610 39.610 38.869 0.741 RESID 37 (L): H 7.888 7.888 8.244 -0.356 RESID 38 (W): N 120.793 120.793 122.357 -1.564 RESID 38 (W): HA 4.300 4.300 3.690 0.610 RESID 38 (W): C 178.610 178.610 177.991 0.619 RESID 38 (W): CA 59.180 59.180 59.392 -0.212 RESID 38 (W): CB 30.350 30.350 28.310 2.040 RESID 38 (W): H 6.682 6.682 7.242 -0.560 RESID 39 (F): N 120.261 120.261 115.328 4.933 RESID 39 (F): HA 4.346 4.346 4.657 -0.311 RESID 39 (F): C 178.660 178.660 178.089 0.571 RESID 39 (F): CA 61.920 61.920 59.584 2.336 RESID 39 (F): CB 38.090 38.090 37.950 0.140 RESID 39 (F): H 8.994 8.994 7.698 1.296 RESID 40 (Q): N 122.518 122.518 118.707 3.811 RESID 40 (Q): HA 3.660 3.660 3.979 -0.319 RESID 40 (Q): C 178.620 178.620 178.383 0.237 RESID 40 (Q): CA 59.880 59.880 57.383 2.497 RESID 40 (Q): CB 25.511 25.511 27.572 -2.061 RESID 40 (Q): H 8.455 8.455 7.670 0.785 RESID 41 (L): N 119.549 119.549 123.040 -3.491 RESID 41 (L): HA 4.354 4.354 4.017 0.337 RESID 41 (L): C 178.570 178.570 177.878 0.692 RESID 41 (L): CA 58.200 58.200 58.259 -0.059 RESID 41 (L): CB 41.620 41.620 41.581 0.039 RESID 41 (L): H 8.560 8.560 8.599 -0.039 RESID 42 (S): N 115.395 115.395 114.142 1.253 RESID 42 (S): HA 4.554 4.554 4.246 0.308 RESID 42 (S): C 176.160 176.160 176.865 -0.705 RESID 42 (S): CA 61.680 61.680 61.258 0.423 RESID 42 (S): CB 62.800 62.800 63.313 -0.513 RESID 42 (S): H 8.538 8.538 8.389 0.149 RESID 43 (E): N 124.101 124.101 122.982 1.119 RESID 43 (E): HA 4.152 4.152 4.183 -0.031 RESID 43 (E): C 177.360 177.360 178.760 -1.400 RESID 43 (E): CA 60.190 60.190 59.119 1.071 RESID 43 (E): CB 29.750 29.750 29.233 0.517 RESID 43 (E): H 7.823 7.823 8.186 -0.363 RESID 44 (S): N 118.030 118.030 117.921 0.109 RESID 44 (S): HA 4.373 4.373 4.327 0.046 RESID 44 (S): C 176.600 176.600 176.728 -0.128 RESID 44 (S): CA 63.680 63.680 62.468 1.212 RESID 44 (S): CB 63.200 63.200 63.066 0.134 RESID 44 (S): H 8.275 8.275 8.234 0.041 RESID 45 (L): N 122.600 122.600 121.152 1.448 RESID 45 (L): HA 4.005 4.005 3.838 0.167 RESID 45 (L): C 178.640 178.640 179.111 -0.471 RESID 45 (L): CA 58.240 58.240 57.992 0.248 RESID 45 (L): CB 40.420 40.420 41.342 -0.922 RESID 45 (L): H 8.931 8.931 8.192 0.739 RESID 46 (T): N 119.400 119.400 115.990 3.410 RESID 46 (T): HA 4.269 4.269 4.346 -0.076 RESID 46 (T): C 175.550 175.550 176.554 -1.004 RESID 46 (T): CA 67.630 67.630 67.313 0.317 RESID 46 (T): CB 69.180 69.180 68.496 0.684 RESID 46 (T): H 8.965 8.965 8.309 0.656 RESID 47 (K): N 119.092 119.092 121.981 -2.889 RESID 47 (K): HA 4.148 4.148 4.145 0.003 RESID 47 (K): C 179.140 179.140 178.438 0.702 RESID 47 (K): CA 59.600 59.600 59.513 0.087 RESID 47 (K): CB 32.380 32.380 32.543 -0.163 RESID 47 (K): H 7.570 7.570 8.260 -0.690 RESID 48 (F): N 118.804 118.804 118.993 -0.189 RESID 48 (F): HA 3.895 3.895 4.245 -0.350 RESID 48 (F): C 177.500 177.500 176.968 0.532 RESID 48 (F): CA 62.250 62.250 60.445 1.805 RESID 48 (F): CB 40.060 40.060 39.801 0.259 RESID 48 (F): H 8.078 8.078 8.422 -0.344 RESID 49 (F): N 118.774 118.774 121.211 -2.437 RESID 49 (F): HA 3.800 3.800 4.072 -0.272 RESID 49 (F): C 174.500 174.500 177.190 -2.690 RESID 49 (F): CA 63.160 63.160 60.999 2.161 RESID 49 (F): CB 38.850 38.850 39.408 -0.558 RESID 49 (F): H 9.302 9.302 8.840 0.462 RESID 50 (D): N 115.369 115.369 118.906 -3.537 RESID 50 (D): HA 4.754 4.754 4.358 0.396 RESID 50 (D): C 176.390 176.390 175.728 0.662 RESID 50 (D): CA 54.540 54.540 55.628 -1.088 RESID 50 (D): CB 41.590 41.590 41.328 0.262 RESID 50 (D): H 7.704 7.704 8.038 -0.334 RESID 51 (D): N 122.112 122.112 117.653 4.459 RESID 51 (D): HA 4.495 4.495 4.682 -0.187 RESID 51 (D): C 178.340 178.340 175.889 2.451 RESID 51 (D): CA 54.170 54.170 53.005 1.165 RESID 51 (D): CB 42.800 42.800 43.616 -0.816 RESID 51 (D): H 7.152 7.152 7.436 -0.284 RESID 52 (A): N 132.490 132.490 128.013 4.477 RESID 52 (A): HA 3.983 3.983 4.159 -0.176 RESID 52 (A): C 180.230 180.230 179.466 0.764 RESID 52 (A): CA 55.320 55.320 53.863 1.457 RESID 52 (A): CB 18.849 18.849 19.032 -0.183 RESID 52 (A): H 9.237 9.237 8.652 0.585 RESID 53 (K): N 115.706 115.706 119.062 -3.356 RESID 53 (K): HA 4.198 4.198 3.966 0.232 RESID 53 (K): C 178.610 178.610 176.758 1.852 RESID 53 (K): CA 57.516 57.516 57.882 -0.366 RESID 53 (K): CB 32.541 32.541 32.291 0.250 RESID 53 (K): H 9.529 9.529 8.533 0.996 RESID 54 (S): N 113.307 113.307 108.775 4.532 RESID 54 (S): HA 3.820 3.820 4.644 -0.824 RESID 54 (S): C 175.130 175.130 174.596 0.534 RESID 54 (S): CA 58.380 58.380 57.035 1.345 RESID 54 (S): CB 63.740 63.740 63.297 0.443 RESID 54 (S): H 8.475 8.475 7.278 1.197 RESID 55 (T): N 117.143 117.143 120.196 -3.053 RESID 55 (T): HA 3.570 3.570 4.176 -0.606 RESID 55 (T): CA 70.110 70.110 68.168 1.942 RESID 55 (T): CB 66.730 66.730 66.905 -0.175 RESID 55 (T): H 7.345 7.345 7.842 -0.497 RESID 56 (P): HA 4.685 4.685 4.363 0.322 RESID 56 (P): C 177.270 177.270 178.064 -0.794 RESID 56 (P): CA 65.560 65.560 65.506 0.054 RESID 56 (P): CB 31.554 31.554 31.279 0.275 RESID 57 (L): N 116.602 116.602 118.654 -2.052 RESID 57 (L): HA 4.528 4.528 4.440 0.088 RESID 57 (L): C 176.870 176.870 178.644 -1.774 RESID 57 (L): CA 54.527 54.527 57.128 -2.601 RESID 57 (L): CB 44.870 44.870 41.938 2.932 RESID 57 (L): H 8.410 8.410 7.890 0.520 RESID 58 (R): N 117.730 117.730 120.284 -2.554 RESID 58 (R): HA 3.816 3.816 4.356 -0.540 RESID 58 (R): C 176.710 176.710 178.483 -1.773 RESID 58 (R): CA 62.480 62.480 59.301 3.179 RESID 58 (R): CB 30.985 30.985 29.699 1.286 RESID 58 (R): H 7.307 7.307 8.460 -1.153 RESID 59 (L): N 119.360 119.360 121.573 -2.213 RESID 59 (L): HA 4.217 4.217 4.165 0.052 RESID 59 (L): C 178.830 178.830 179.000 -0.170 RESID 59 (L): CA 58.230 58.230 58.516 -0.286 RESID 59 (L): CB 41.360 41.360 41.945 -0.585 RESID 59 (L): H 8.927 8.927 7.775 1.152 RESID 60 (R): N 117.051 117.051 118.107 -1.056 RESID 60 (R): HA 4.271 4.271 4.177 0.094 RESID 60 (R): C 179.900 179.900 178.872 1.028 RESID 60 (R): CA 59.480 59.480 59.054 0.426 RESID 60 (R): CB 30.650 30.650 30.075 0.576 RESID 60 (R): H 8.298 8.298 7.770 0.528 RESID 61 (L): N 121.560 121.560 121.547 0.013 RESID 61 (L): HA 3.980 3.980 3.944 0.036 RESID 61 (L): C 180.120 180.120 178.323 1.797 RESID 61 (L): CA 58.330 58.330 57.995 0.335 RESID 61 (L): CB 41.640 41.640 41.254 0.386 RESID 61 (L): H 8.416 8.416 7.756 0.660 RESID 62 (Y): N 123.523 123.523 120.522 3.001 RESID 62 (Y): HA 3.949 3.949 4.122 -0.173 RESID 62 (Y): C 176.620 176.620 177.651 -1.031 RESID 62 (Y): CA 62.940 62.940 61.869 1.071 RESID 62 (Y): CB 38.540 38.540 38.230 0.310 RESID 62 (Y): H 9.475 9.475 8.763 0.712 RESID 63 (D): N 118.115 118.115 118.025 0.090 RESID 63 (D): HA 4.371 4.371 3.719 0.652 RESID 63 (D): C 178.850 178.850 176.341 2.509 RESID 63 (D): CA 57.250 57.250 56.441 0.809 RESID 63 (D): CB 41.830 41.830 41.231 0.599 RESID 63 (D): H 9.316 9.316 8.244 1.072 RESID 64 (N): N 112.269 112.269 111.550 0.719 RESID 64 (N): HA 4.740 4.740 4.684 0.056 RESID 64 (N): C 173.600 173.600 174.095 -0.495 RESID 64 (N): CA 54.390 54.390 52.722 1.668 RESID 64 (N): CB 40.582 40.582 39.952 0.630 RESID 64 (N): H 8.247 8.247 7.543 0.704 RESID 65 (F): N 117.496 117.496 120.761 -3.265 RESID 65 (F): HA 4.951 4.951 4.673 0.278 RESID 65 (F): C 173.620 173.620 175.853 -2.233 RESID 65 (F): CA 58.411 58.411 59.638 -1.227 RESID 65 (F): CB 41.930 41.930 40.908 1.022 RESID 65 (F): H 7.862 7.862 7.761 0.101 RESID 66 (V): N 117.620 117.620 120.740 -3.120 RESID 66 (V): HA 2.413 2.413 2.247 0.166 RESID 66 (V): C 176.390 176.390 177.043 -0.653 RESID 66 (V): CA 65.490 65.490 65.286 0.204 RESID 66 (V): CB 30.340 30.340 31.014 -0.674 RESID 66 (V): H 7.831 7.831 8.508 -0.677 RESID 67 (S): N 110.222 110.222 116.379 -6.157 RESID 67 (S): HA 3.415 3.415 1.740 1.675 RESID 67 (S): C 174.940 174.940 176.066 -1.126 RESID 67 (S): CA 60.310 60.310 60.334 -0.024 RESID 67 (S): CB 62.740 62.740 61.943 0.797 RESID 67 (S): H 7.379 7.379 7.587 -0.208 RESID 68 (K): N 118.440 118.440 120.776 -2.336 RESID 68 (K): HA 4.138 4.138 3.940 0.198 RESID 68 (K): C 177.590 177.590 176.706 0.884 RESID 68 (K): CA 56.777 56.777 57.958 -1.181 RESID 68 (K): CB 31.650 31.650 32.732 -1.082 RESID 68 (K): H 7.125 7.125 7.316 -0.191 RESID 69 (F): N 113.589 113.589 110.853 2.736 RESID 69 (F): HA 4.838 4.838 4.558 0.280 RESID 69 (F): C 175.910 175.910 175.933 -0.023 RESID 69 (F): CA 56.180 56.180 55.247 0.933 RESID 69 (F): CB 37.750 37.750 37.793 -0.043 RESID 69 (F): H 7.276 7.276 7.160 0.116 RESID 70 (Y): N 120.233 120.233 122.534 -2.301 RESID 70 (Y): HA 3.890 3.890 4.095 -0.205 RESID 70 (Y): C 173.710 173.710 177.297 -3.587 RESID 70 (Y): CA 60.020 60.020 61.936 -1.916 RESID 70 (Y): CB 37.590 37.590 38.060 -0.470 RESID 70 (Y): H 7.055 7.055 7.082 -0.027 RESID 71 (D): N 115.241 115.241 113.774 1.467 RESID 71 (D): HA 4.046 4.046 4.814 -0.768 RESID 71 (D): C 176.500 176.500 177.088 -0.588 RESID 71 (D): CA 53.490 53.490 54.346 -0.856 RESID 71 (D): CB 39.930 39.930 41.005 -1.075 RESID 71 (D): H 8.193 8.193 8.680 -0.487 RESID 72 (K): N 117.453 117.453 118.879 -1.426 RESID 72 (K): HA 3.965 3.965 4.335 -0.370 RESID 72 (K): C 175.720 175.720 176.615 -0.895 RESID 72 (K): CA 54.580 54.580 57.033 -2.453 RESID 72 (K): CB 32.880 32.880 32.921 -0.041 RESID 72 (K): H 7.737 7.737 7.802 -0.065 RESID 73 (I): N 112.683 112.683 112.510 0.173 RESID 73 (I): HA 4.490 4.490 4.599 -0.109 RESID 73 (I): C 174.170 174.170 173.960 0.210 RESID 73 (I): CA 58.390 58.390 58.207 0.183 RESID 73 (I): CB 40.700 40.700 41.386 -0.686 RESID 73 (I): H 6.776 6.776 7.357 -0.581 RESID 74 (N): N 122.212 122.212 119.262 2.950 RESID 74 (N): HA 4.379 4.379 4.546 -0.167 RESID 74 (N): C 176.870 176.870 176.655 0.215 RESID 74 (N): CA 55.140 55.140 53.596 1.544 RESID 74 (N): CB 39.900 39.900 39.028 0.872 RESID 74 (N): H 8.615 8.615 8.773 -0.158 RESID 75 (Q): N 125.170 125.170 124.471 0.699 RESID 75 (Q): HA 4.178 4.178 3.502 0.676 RESID 75 (Q): C 176.850 176.850 177.700 -0.850 RESID 75 (Q): CA 59.660 59.660 58.780 0.880 RESID 75 (Q): CB 29.240 29.240 27.904 1.336 RESID 75 (Q): H 9.034 9.034 8.557 0.477 RESID 76 (L): N 117.920 117.920 115.760 2.160 RESID 76 (L): HA 3.965 3.965 4.040 -0.076 RESID 76 (L): C 179.680 179.680 178.199 1.481 RESID 76 (L): CA 57.470 57.470 56.878 0.592 RESID 76 (L): CB 40.460 40.460 40.751 -0.291 RESID 76 (L): H 8.090 8.090 8.032 0.058 RESID 77 (S): N 116.225 116.225 116.313 -0.088 RESID 77 (S): HA 3.922 3.922 3.786 0.136 RESID 77 (S): C 172.930 172.930 175.699 -2.769 RESID 77 (S): CA 62.290 62.290 61.262 1.028 RESID 77 (S): CB 62.500 62.500 62.726 -0.226 RESID 77 (S): H 7.510 7.510 7.817 -0.307 RESID 78 (V): N 117.910 117.910 121.101 -3.191 RESID 78 (V): HA 3.144 3.144 3.598 -0.454 RESID 78 (V): C 177.380 177.380 177.118 0.262 RESID 78 (V): CA 67.540 67.540 65.794 1.746 RESID 78 (V): CB 31.660 31.660 31.255 0.405 RESID 78 (V): H 7.315 7.315 7.456 -0.141 RESID 79 (V): N 115.795 115.795 120.944 -5.149 RESID 79 (V): HA 3.296 3.296 3.494 -0.198 RESID 79 (V): C 177.190 177.190 178.004 -0.814 RESID 79 (V): CA 67.010 67.010 66.383 0.627 RESID 79 (V): CB 31.760 31.760 30.630 1.130 RESID 79 (V): H 7.571 7.571 7.686 -0.115 RESID 80 (K): N 119.090 119.090 120.730 -1.640 RESID 80 (K): HA 3.770 3.770 3.930 -0.160 RESID 80 (K): C 180.080 180.080 179.177 0.903 RESID 80 (K): CA 60.410 60.410 59.293 1.117 RESID 80 (K): CB 31.495 31.495 31.573 -0.078 RESID 80 (K): H 7.762 7.762 8.002 -0.240 RESID 81 (Y): N 120.664 120.664 118.264 2.400 RESID 81 (Y): HA 3.760 3.760 4.503 -0.743 RESID 81 (Y): C 178.834 178.834 178.369 0.465 RESID 81 (Y): CA 57.120 57.120 59.634 -2.514 RESID 81 (Y): CB 35.720 35.720 37.415 -1.695 RESID 81 (Y): H 8.320 8.320 7.484 0.836 RESID 82 (L): N 122.470 122.470 120.882 1.588 RESID 82 (L): HA 3.246 3.246 3.928 -0.682 RESID 82 (L): C 178.815 178.815 178.541 0.274 RESID 82 (L): CA 57.860 57.860 57.518 0.342 RESID 82 (L): CB 39.270 39.270 40.995 -1.725 RESID 82 (L): H 7.958 7.958 7.442 0.516 RESID 83 (L): N 119.300 119.300 120.366 -1.066 RESID 83 (L): HA 3.709 3.709 3.729 -0.020 RESID 83 (L): C 177.820 177.820 178.797 -0.977 RESID 83 (L): CA 58.710 58.710 59.088 -0.378 RESID 83 (L): CB 39.710 39.710 41.224 -1.514 RESID 83 (L): H 8.892 8.892 8.399 0.493 RESID 84 (A): N 119.895 119.895 120.375 -0.480 RESID 84 (A): HA 4.248 4.248 3.906 0.342 RESID 84 (A): C 180.330 180.330 179.684 0.646 RESID 84 (A): CA 54.730 54.730 55.560 -0.830 RESID 84 (A): CB 18.810 18.810 17.999 0.811 RESID 84 (A): H 8.169 8.169 8.436 -0.267 RESID 85 (S): N 115.940 115.940 115.425 0.515 RESID 85 (S): HA 4.343 4.343 4.142 0.201 RESID 85 (S): C 173.900 173.900 176.650 -2.750 RESID 85 (S): CA 60.480 60.480 62.448 -1.968 RESID 85 (S): CB 63.200 63.200 62.878 0.322 RESID 85 (S): H 7.820 7.820 7.769 0.051 RESID 86 (L): N 118.282 118.282 121.865 -3.583 RESID 86 (L): HA 4.225 4.225 4.030 0.195 RESID 86 (L): C 178.170 178.170 178.230 -0.060 RESID 86 (L): CA 54.610 54.610 57.646 -3.036 RESID 86 (L): CB 42.156 42.156 41.160 0.996 RESID 86 (L): H 7.568 7.568 8.010 -0.442 RESID 87 (K): N 121.521 121.521 120.332 1.189 RESID 87 (K): HA 4.028 4.028 3.840 0.188 RESID 87 (K): C 176.880 176.880 179.557 -2.677 RESID 87 (K): CA 59.176 59.176 60.082 -0.906 RESID 87 (K): CB 32.259 32.259 32.081 0.177 RESID 87 (K): H 7.125 7.125 8.273 -1.148 RESID 88 (D): N 117.605 117.605 120.414 -2.809 RESID 88 (D): HA 4.668 4.668 4.459 0.209 RESID 88 (D): C 175.600 175.600 178.078 -2.478 RESID 88 (D): CA 54.600 54.600 56.923 -2.323 RESID 88 (D): CB 40.867 40.867 40.651 0.215 RESID 88 (D): H 8.358 8.358 8.481 -0.123 RESID 89 (S): N 113.811 113.811 114.564 -0.753 RESID 89 (S): HA 4.237 4.237 4.250 -0.013 RESID 89 (S): C 176.040 176.040 173.789 2.251 RESID 89 (S): CA 58.260 58.260 59.790 -1.530 RESID 89 (S): CB 63.831 63.831 62.953 0.878 RESID 89 (S): H 7.561 7.561 7.619 -0.058 RESID 90 (K): N 125.490 125.490 116.201 9.289 RESID 90 (K): HA 4.105 4.105 3.783 0.322 RESID 90 (K): C 175.110 175.110 175.091 0.019 RESID 90 (K): CA 55.080 55.080 57.273 -2.193 RESID 90 (K): CB 32.142 32.142 29.700 2.442 RESID 90 (K): H 8.723 8.723 7.644 1.079 RESID 91 (D): N 120.393 120.393 118.145 2.248 RESID 91 (D): HA 4.651 4.651 4.567 0.084 RESID 91 (D): C 176.100 176.100 175.767 0.333 RESID 91 (D): CA 52.200 52.200 53.816 -1.617 RESID 91 (D): CB 40.700 40.700 41.893 -1.193 RESID 91 (D): H 7.924 7.924 7.629 0.295 RESID 92 (F): N 122.620 122.620 123.787 -1.167 RESID 92 (F): HA 4.364 4.364 4.744 -0.380 RESID 92 (F): CA 60.200 60.200 57.529 2.671 RESID 92 (F): CB 39.800 39.800 40.284 -0.484 RESID 92 (F): H 7.823 7.823 8.669 -0.846 RESID 93 (D): N 117.970 117.970 121.517 -3.547 RESID 93 (D): HA 4.471 4.471 4.846 -0.375 RESID 93 (D): C 179.160 179.160 177.912 1.248 RESID 93 (D): CA 57.860 57.860 56.344 1.516 RESID 93 (D): CB 40.310 40.310 42.415 -2.105 RESID 93 (D): H 8.309 8.309 9.250 -0.941 RESID 94 (E): N 123.150 123.150 120.575 2.575 RESID 94 (E): HA 4.136 4.136 4.104 0.032 RESID 94 (E): C 178.700 178.700 179.094 -0.394 RESID 94 (E): CA 59.340 59.340 59.431 -0.091 RESID 94 (E): CB 29.860 29.860 29.596 0.264 RESID 94 (E): H 7.884 7.884 8.893 -1.009 RESID 95 (S): N 115.910 115.910 116.172 -0.262 RESID 95 (S): HA 4.326 4.326 4.323 0.003 RESID 95 (S): C 175.360 175.360 176.486 -1.126 RESID 95 (S): CA 62.500 62.500 61.293 1.207 RESID 95 (S): CB 62.230 62.230 62.936 -0.706 RESID 95 (S): H 8.181 8.181 8.102 0.079 RESID 96 (L): N 119.630 119.630 123.430 -3.800 RESID 96 (L): HA 3.900 3.900 4.115 -0.215 RESID 96 (L): C 178.170 178.170 178.238 -0.068 RESID 96 (L): CA 58.330 58.330 57.843 0.487 RESID 96 (L): CB 41.550 41.550 41.485 0.065 RESID 96 (L): H 8.238 8.238 7.705 0.533 RESID 97 (K): N 120.131 120.131 118.860 1.271 RESID 97 (K): HA 4.063 4.063 3.928 0.135 RESID 97 (K): C 178.800 178.800 179.129 -0.329 RESID 97 (K): CA 59.460 59.460 60.211 -0.751 RESID 97 (K): CB 31.660 31.660 32.112 -0.452 RESID 97 (K): H 7.585 7.585 7.671 -0.086 RESID 98 (Y): N 117.727 117.727 119.303 -1.576 RESID 98 (Y): HA 4.060 4.060 4.246 -0.186 RESID 98 (Y): C 179.900 179.900 178.242 1.658 RESID 98 (Y): CA 63.130 63.130 62.092 1.038 RESID 98 (Y): CB 39.240 39.240 38.346 0.894 RESID 98 (Y): H 8.034 8.034 8.612 -0.578 RESID 99 (L): N 120.667 120.667 118.369 2.298 RESID 99 (L): HA 3.908 3.908 4.153 -0.245 RESID 99 (L): C 177.440 177.440 179.015 -1.575 RESID 99 (L): CA 58.560 58.560 57.051 1.509 RESID 99 (L): CB 42.040 42.040 41.503 0.537 RESID 99 (L): H 8.224 8.224 8.454 -0.230 RESID 100 (D): N 119.480 119.480 121.399 -1.919 RESID 100 (D): HA 4.330 4.330 4.339 -0.009 RESID 100 (D): C 179.770 179.770 177.746 2.024 RESID 100 (D): CA 57.530 57.530 58.171 -0.641 RESID 100 (D): CB 40.844 40.844 40.943 -0.099 RESID 100 (D): H 8.606 8.606 8.007 0.599 RESID 101 (D): N 120.060 120.060 120.360 -0.300 RESID 101 (D): HA 4.365 4.365 4.415 -0.050 RESID 101 (D): C 178.410 178.410 178.373 0.037 RESID 101 (D): CA 57.020 57.020 57.274 -0.254 RESID 101 (D): CB 40.340 40.340 41.119 -0.779 RESID 101 (D): H 8.459 8.459 8.262 0.197 RESID 102 (L): N 121.600 121.600 120.830 0.770 RESID 102 (L): HA 3.897 3.897 3.993 -0.096 RESID 102 (L): C 178.890 178.890 178.194 0.696 RESID 102 (L): CA 57.238 57.238 57.574 -0.336 RESID 102 (L): CB 39.830 39.830 41.798 -1.968 RESID 102 (L): H 7.698 7.698 8.278 -0.580 RESID 103 (K): N 119.150 119.150 119.927 -0.777 RESID 103 (K): HA 3.601 3.601 3.919 -0.318 RESID 103 (K): C 177.630 177.630 178.514 -0.884 RESID 103 (K): CA 60.630 60.630 60.116 0.514 RESID 103 (K): CB 32.340 32.340 32.310 0.030 RESID 103 (K): H 8.128 8.128 8.273 -0.145 RESID 104 (A): N 119.949 119.949 122.126 -2.177 RESID 104 (A): HA 4.211 4.211 4.077 0.134 RESID 104 (A): C 179.710 179.710 180.074 -0.364 RESID 104 (A): CA 55.120 55.120 54.875 0.245 RESID 104 (A): CB 17.844 17.844 18.238 -0.393 RESID 104 (A): H 8.119 8.119 8.066 0.053 RESID 105 (Q): N 119.420 119.420 118.266 1.154 RESID 105 (Q): HA 4.079 4.079 4.156 -0.077 RESID 105 (Q): C 179.850 179.850 178.679 1.171 RESID 105 (Q): CA 58.910 58.910 58.882 0.028 RESID 105 (Q): CB 27.850 27.850 28.323 -0.473 RESID 105 (Q): H 8.023 8.023 8.136 -0.113 RESID 106 (F): N 119.920 119.920 119.638 0.282 RESID 106 (F): HA 4.340 4.340 4.217 0.123 RESID 106 (F): C 178.010 178.010 178.026 -0.016 RESID 106 (F): CA 57.330 57.330 61.403 -4.073 RESID 106 (F): CB 37.200 37.200 38.445 -1.245 RESID 106 (F): H 8.541 8.541 7.782 0.759 RESID 107 (Q): N 118.943 118.943 119.647 -0.704 RESID 107 (Q): HA 4.094 4.094 3.844 0.250 RESID 107 (Q): C 179.370 179.370 178.228 1.142 RESID 107 (Q): CA 59.270 59.270 59.748 -0.478 RESID 107 (Q): CB 28.490 28.490 28.506 -0.016 RESID 107 (Q): H 8.753 8.753 8.997 -0.244 RESID 108 (E): N 121.230 121.230 120.597 0.633 RESID 108 (E): HA 4.141 4.141 4.088 0.053 RESID 108 (E): C 179.460 179.460 179.262 0.198 RESID 108 (E): CA 59.100 59.100 59.389 -0.289 RESID 108 (E): CB 29.220 29.220 29.654 -0.434 RESID 108 (E): H 8.183 8.183 8.204 -0.021 RESID 109 (L): N 120.196 120.196 120.808 -0.612 RESID 109 (L): HA 4.087 4.087 3.916 0.171 RESID 109 (L): C 179.600 179.600 178.901 0.699 RESID 109 (L): CA 58.010 58.010 58.077 -0.067 RESID 109 (L): CB 41.660 41.660 41.814 -0.154 RESID 109 (L): H 7.988 7.988 8.085 -0.097 RESID 110 (D): N 119.355 119.355 118.607 0.748 RESID 110 (D): HA 4.594 4.594 4.417 0.177 RESID 110 (D): C 178.110 178.110 178.433 -0.323 RESID 110 (D): CA 56.360 56.360 57.137 -0.777 RESID 110 (D): CB 40.220 40.220 40.873 -0.653 RESID 110 (D): H 7.962 7.962 8.731 -0.769 RESID 111 (S): N 115.990 115.990 115.814 0.176 RESID 111 (S): HA 4.345 4.345 4.156 0.189 RESID 111 (S): C 175.640 175.640 176.133 -0.493 RESID 111 (S): CA 60.490 60.490 61.999 -1.509 RESID 111 (S): CB 63.225 63.225 63.157 0.068 RESID 111 (S): H 8.067 8.067 7.941 0.126 RESID 112 (K): N 120.764 120.764 122.241 -1.477 RESID 112 (K): HA 4.314 4.314 4.081 0.233 RESID 112 (K): C 176.940 176.940 178.306 -1.366 RESID 112 (K): CA 56.927 56.927 58.885 -1.958 RESID 112 (K): CB 32.559 32.559 32.719 -0.160 RESID 112 (K): H 7.734 7.734 7.937 -0.203 RESID 113 (K): N 119.910 119.910 117.118 2.792 RESID 113 (K): HA 4.247 4.247 4.111 0.136 RESID 113 (K): C 176.870 176.870 176.847 0.023 RESID 113 (K): CA 57.011 57.011 57.308 -0.297 RESID 113 (K): CB 32.518 32.518 33.100 -0.582 RESID 113 (K): H 7.836 7.836 7.999 -0.163 RESID 114 (Q): N 120.303 120.303 115.624 4.679 RESID 114 (Q): HA 4.289 4.289 4.205 0.083 RESID 114 (Q): CA 56.330 56.330 55.735 0.595 RESID 114 (Q): CB 29.180 29.180 28.398 0.781 RESID 114 (Q): H 8.333 8.333 7.977 0.356 RESID 115 (R): N 121.335 121.335 119.506 1.829 RESID 115 (R): HA 4.306 4.306 4.586 -0.280 RESID 115 (R): CA 56.610 56.610 54.850 1.760 RESID 115 (R): CB 30.640 30.640 32.963 -2.323 RESID 115 (R): H 8.347 8.347 8.426 -0.079 RESID 116 (N): HA 4.785 4.785 4.651 0.134 RESID 116 (N): C 175.130 175.130 175.085 0.045 RESID 116 (N): CA 53.100 53.100 52.917 0.183 RESID 116 (N): CB 39.090 39.090 37.180 1.910 RESID 117 (N): N 118.260 118.260 117.776 0.484 RESID 117 (N): HA 4.711 4.711 4.398 0.313 RESID 117 (N): C 175.610 175.610 176.540 -0.930 RESID 117 (N): CA 53.230 53.230 53.817 -0.587 RESID 117 (N): CB 38.729 38.729 37.999 0.730 RESID 117 (N): H 8.428 8.428 8.436 -0.008 RESID 118 (G): N 109.052 109.052 106.223 2.829 RESID 118 (G): C 174.210 174.210 175.990 -1.780 RESID 118 (G): CA 45.415 45.415 45.844 -0.430 RESID 118 (G): H 8.486 8.486 8.595 -0.109 RESID 119 (S): N 115.711 115.711 117.933 -2.222 RESID 119 (S): HA 4.450 4.450 4.091 0.359 RESID 119 (S): C 174.290 174.290 176.655 -2.365 RESID 119 (S): CA 58.450 58.450 60.927 -2.477 RESID 119 (S): CB 63.940 63.940 62.699 1.241 RESID 119 (S): H 8.027 8.027 8.401 -0.374 RESID 120 (K): N 122.990 122.990 121.998 0.992 RESID 120 (K): HA 4.313 4.313 4.142 0.171 RESID 120 (K): CA 56.070 56.070 58.320 -2.250 RESID 120 (K): CB 32.780 32.780 32.635 0.145 RESID 120 (K): H 8.446 8.446 7.772 0.674 RESID 121 (D): N 121.190 121.190 115.859 5.331 RESID 121 (D): HA 4.594 4.594 4.793 -0.199 RESID 121 (D): CA 54.800 54.800 52.820 1.980 RESID 121 (D): CB 41.770 41.770 41.010 0.761 RESID 121 (D): H 8.194 8.194 7.759 0.435 RESID 122 (H): HA 4.839 4.839 4.237 0.602 RESID 122 (H): C 175.170 175.170 173.909 1.261 RESID 122 (H): CA 56.490 56.490 58.652 -2.162 RESID 122 (H): CB 28.010 28.010 29.316 -1.306 RESID 123 (G): N 109.174 109.174 105.176 3.998 RESID 123 (G): C 175.700 175.700 171.870 3.830 RESID 123 (G): CA 47.260 47.260 44.531 2.729 RESID 123 (G): H 8.617 8.617 7.779 0.838 RESID 124 (D): N 120.900 120.900 120.207 0.693 RESID 124 (D): HA 4.435 4.435 4.785 -0.350 RESID 124 (D): C 176.890 176.890 177.260 -0.370 RESID 124 (D): CA 56.900 56.900 53.105 3.796 RESID 124 (D): CB 40.170 40.170 43.070 -2.900 RESID 124 (D): H 8.704 8.704 8.147 0.557 RESID 125 (G): N 109.476 109.476 115.140 -5.664 RESID 125 (G): C 174.840 174.840 175.970 -1.130 RESID 125 (G): CA 47.150 47.150 46.616 0.534 RESID 125 (G): H 8.436 8.436 8.626 -0.190 RESID 126 (I): N 121.826 121.826 120.930 0.896 RESID 126 (I): HA 3.657 3.657 3.793 -0.136 RESID 126 (I): C 179.600 179.600 176.790 2.810 RESID 126 (I): CA 66.200 66.200 63.482 2.718 RESID 126 (I): CB 38.080 38.080 37.093 0.987 RESID 126 (I): H 8.469 8.469 7.815 0.654 RESID 127 (L): N 119.710 119.710 119.422 0.288 RESID 127 (L): HA 4.228 4.228 4.245 -0.017 RESID 127 (L): C 180.380 180.380 177.817 2.563 RESID 127 (L): CA 58.290 58.290 57.691 0.599 RESID 127 (L): CB 41.900 41.900 40.174 1.726 RESID 127 (L): H 7.955 7.955 7.957 -0.002 RESID 128 (L): N 119.500 119.500 122.066 -2.566 RESID 128 (L): HA 4.222 4.222 4.040 0.182 RESID 128 (L): C 176.100 176.100 178.892 -2.792 RESID 128 (L): CA 57.840 57.840 58.326 -0.486 RESID 128 (L): CB 42.300 42.300 41.290 1.010 RESID 128 (L): H 7.482 7.482 8.219 -0.737 RESID 129 (I): N 121.176 121.176 119.278 1.898 RESID 129 (I): HA 3.440 3.440 3.586 -0.146 RESID 129 (I): C 177.590 177.590 177.840 -0.250 RESID 129 (I): CA 66.530 66.530 65.552 0.978 RESID 129 (I): CB 38.090 38.090 37.544 0.546 RESID 129 (I): H 8.238 8.238 7.511 0.727 RESID 130 (D): N 120.580 120.580 120.889 -0.309 RESID 130 (D): HA 4.561 4.561 4.333 0.228 RESID 130 (D): C 180.380 180.380 178.362 2.018 RESID 130 (D): CA 58.010 58.010 57.921 0.089 RESID 130 (D): CB 39.800 39.800 40.762 -0.962 RESID 130 (D): H 9.175 9.175 8.777 0.398 RESID 131 (S): N 117.055 117.055 115.790 1.265 RESID 131 (S): HA 4.350 4.350 4.209 0.141 RESID 131 (S): CA 61.610 61.610 62.189 -0.579 RESID 131 (S): CB 62.670 62.670 63.015 -0.345 RESID 131 (S): H 8.147 8.147 7.964 0.183 RESID 132 (E): N 125.100 125.100 122.251 2.849 RESID 132 (E): HA 4.076 4.076 4.179 -0.103 RESID 132 (E): C 178.170 178.170 179.155 -0.985 RESID 132 (E): CA 58.250 58.250 59.060 -0.810 RESID 132 (E): CB 29.240 29.240 29.406 -0.166 RESID 132 (E): H 7.992 7.992 8.078 -0.086 RESID 133 (I): N 126.599 126.599 120.911 5.688 RESID 133 (I): HA 3.418 3.418 3.876 -0.458 RESID 133 (I): C 177.100 177.100 178.025 -0.925 RESID 133 (I): CA 66.950 66.950 63.286 3.664 RESID 133 (I): CB 38.390 38.390 36.808 1.582 RESID 133 (I): H 9.336 9.336 8.586 0.750 RESID 134 (A): N 120.800 120.800 122.667 -1.867 RESID 134 (A): HA 4.192 4.192 4.000 0.192 RESID 134 (A): C 180.640 180.640 179.582 1.058 RESID 134 (A): CA 55.400 55.400 55.608 -0.207 RESID 134 (A): CB 17.460 17.460 18.097 -0.637 RESID 134 (A): H 7.846 7.846 8.587 -0.741 RESID 135 (R): N 118.650 118.650 119.162 -0.512 RESID 135 (R): HA 3.970 3.970 4.074 -0.104 RESID 135 (R): C 178.830 178.830 178.666 0.164 RESID 135 (R): CA 59.460 59.460 59.243 0.217 RESID 135 (R): CB 31.040 31.040 29.949 1.091 RESID 135 (R): H 7.906 7.906 8.474 -0.568 RESID 136 (T): N 117.218 117.218 116.566 0.652 RESID 136 (T): HA 3.688 3.688 4.059 -0.371 RESID 136 (T): C 176.190 176.190 176.633 -0.443 RESID 136 (T): CA 67.480 67.480 66.949 0.531 RESID 136 (T): CB 67.920 67.920 68.742 -0.822 RESID 136 (T): H 8.228 8.228 8.300 -0.072 RESID 137 (Y): N 121.070 121.070 122.943 -1.873 RESID 137 (Y): HA 4.060 4.060 4.266 -0.206 RESID 137 (Y): C 178.380 178.380 177.857 0.523 RESID 137 (Y): CA 62.860 62.860 62.145 0.715 RESID 137 (Y): CB 37.870 37.870 38.755 -0.885 RESID 137 (Y): H 8.485 8.485 8.165 0.320 RESID 138 (L): N 119.140 119.140 120.663 -1.523 RESID 138 (L): HA 4.030 4.030 3.984 0.046 RESID 138 (L): CA 57.520 57.520 57.788 -0.268 RESID 138 (L): CB 41.950 41.950 41.709 0.241 RESID 138 (L): H 7.524 7.524 8.736 -1.212 RESID 139 (L): N 119.980 119.980 118.662 1.318 RESID 139 (L): HA 3.967 3.967 3.966 0.001 RESID 139 (L): CA 57.310 57.310 57.140 0.170 RESID 139 (L): CB 41.490 41.490 41.616 -0.126 RESID 139 (L): H 7.608 7.608 8.010 -0.402 RESID 140 (K): N 118.940 118.940 115.607 3.333 RESID 140 (K): HA 3.691 3.691 4.107 -0.416 RESID 140 (K): CA 58.660 58.660 56.327 2.333 RESID 140 (K): CB 32.590 32.590 32.017 0.573 RESID 140 (K): H 7.858 7.858 7.493 0.365 RESID 141 (N): N 116.896 116.896 120.475 -3.579 RESID 141 (N): HA 4.551 4.551 4.446 0.105 RESID 141 (N): CA 54.600 54.600 53.820 0.780 RESID 141 (N): CB 38.550 38.550 38.943 -0.393 RESID 141 (N): H 8.011 8.011 7.645 0.366 RESID 142 (D): N 120.270 120.270 124.213 -3.943 RESID 142 (D): HA 4.562 4.562 4.525 0.037 RESID 142 (D): CA 55.800 55.800 53.589 2.211 RESID 142 (D): CB 40.920 40.920 42.008 -1.088 RESID 142 (D): H 8.012 8.012 8.415 -0.403 RESID 143 (L): N 120.828 120.828 126.382 -5.554 RESID 143 (L): HA 4.290 4.290 4.360 -0.070 RESID 143 (L): CA 56.490 56.490 54.500 1.990 RESID 143 (L): CB 42.370 42.370 40.674 1.696 RESID 143 (L): H 7.844 7.844 8.664 -0.820 RESID 144 (V): N 119.340 119.340 121.984 -2.644 RESID 144 (V): HA 3.958 3.958 3.647 0.311 RESID 144 (V): CA 63.680 63.680 64.893 -1.213 RESID 144 (V): CB 32.170 32.170 31.975 0.195 RESID 144 (V): H 7.870 7.870 8.135 -0.265 RESID 145 (K): N 119.706 119.706 120.094 -0.388 RESID 145 (K): HA 4.219 4.219 3.892 0.327 RESID 145 (K): CA 57.090 57.090 59.684 -2.594 RESID 145 (K): CB 33.040 33.040 32.042 0.998 RESID 145 (K): H 8.029 8.029 8.323 -0.294 RESID 146 (A): N 123.501 123.501 120.435 3.066 RESID 146 (A): HA 4.238 4.238 4.171 0.067 RESID 146 (A): CA 53.170 53.170 54.755 -1.585 RESID 146 (A): CB 18.860 18.860 18.418 0.442 RESID 146 (A): H 8.113 8.113 7.880 0.233 RESID 147 (R): N 119.440 119.440 115.897 3.543 RESID 147 (R): CA 56.950 56.950 57.814 -0.864 RESID 147 (R): CB 31.590 31.590 30.367 1.223 RESID 147 (R): H 8.148 8.148 7.603 0.545 RESID 148 (D): N 120.550 120.550 118.285 2.265 RESID 148 (D): HA 4.560 4.560 4.579 -0.019 RESID 148 (D): CA 54.780 54.780 55.879 -1.099 RESID 148 (D): CB 40.880 40.880 41.729 -0.849 RESID 148 (D): H 8.241 8.241 7.922 0.319 RESID 149 (L): N 121.270 121.270 120.541 0.729 RESID 149 (L): HA 4.234 4.234 4.305 -0.071 RESID 149 (L): CA 55.280 55.280 54.744 0.536 RESID 149 (L): CB 42.004 42.004 42.615 -0.611 RESID 149 (L): H 7.975 7.975 8.075 -0.100 RESID 150 (L): N 119.970 119.970 123.081 -3.111 RESID 150 (L): CA 55.500 55.500 57.507 -2.006 RESID 150 (L): CB 42.430 42.430 42.036 0.394 RESID 150 (L): H 7.882 7.882 8.623 -0.741 RESID 151 (D): N 120.490 120.490 118.326 2.164 RESID 151 (D): HA 4.221 4.221 4.227 -0.006 RESID 151 (D): CA 55.020 55.020 56.867 -1.847 RESID 151 (D): CB 41.400 41.400 40.454 0.946 RESID 151 (D): H 8.125 8.125 8.258 -0.133 RESID 152 (D): N 120.280 120.280 121.053 -0.773 RESID 152 (D): HA 4.563 4.563 4.359 0.204 RESID 152 (D): CA 54.500 54.500 56.657 -2.157 RESID 152 (D): CB 41.050 41.050 40.851 0.199 RESID 152 (D): H 8.178 8.178 7.765 0.413 RESID 153 (L): N 121.736 121.736 117.177 4.559 RESID 153 (L): HA 4.241 4.241 4.161 0.080 RESID 153 (L): CA 56.050 56.050 56.930 -0.880 RESID 153 (L): CB 42.040 42.040 41.484 0.556 RESID 153 (L): H 8.126 8.126 7.838 0.288 RESID 155 (K): N 120.974 120.974 119.433 1.541 RESID 155 (K): HA 4.309 4.309 4.189 0.120 RESID 155 (K): CA 56.100 56.100 57.041 -0.941 RESID 155 (K): CB 32.930 32.930 32.891 0.039 RESID 155 (K): H 7.969 7.969 7.559 0.410 RESID 156 (T): N 114.520 114.520 115.960 -1.440 RESID 156 (T): HA 4.290 4.290 4.578 -0.288 RESID 156 (T): CA 62.300 62.300 61.648 0.652 RESID 156 (T): CB 69.670 69.670 70.260 -0.590 RESID 156 (T): H 8.076 8.076 8.316 -0.240 RESID 157 (L): N 120.050 120.050 122.616 -2.566 RESID 157 (L): HA 4.181 4.181 4.718 -0.537 RESID 157 (L): CA 56.820 56.820 55.166 1.654 RESID 157 (L): CB 43.300 43.300 42.976 0.324 RESID 157 (L): H 8.304 8.304 8.595 -0.291 RESID 158 (D): N 124.410 124.410 120.117 4.293 RESID 158 (D): HA 4.511 4.511 4.691 -0.180 RESID 158 (D): CA 54.680 54.680 53.644 1.036 RESID 158 (D): CB 40.695 40.695 43.632 -2.937 RESID 158 (D): H 7.975 7.975 8.108 -0.133 RESID 159 (K): N 128.070 128.070 120.759 7.311 RESID 159 (K): HA 4.317 4.317 4.165 0.152 RESID 159 (K): CA 56.140 56.140 56.564 -0.424 RESID 159 (K): CB 32.780 32.780 32.701 0.079 RESID 159 (K): H 7.965 7.965 8.170 -0.205 N HA C CA CB H RESID 3 (N): -0.376 -0.030 2.568 0.643 -0.877 1.044 RESID 4 (N): -2.050 0.138 0.865 1.174 -1.695 0.045 RESID 5 (H): -1.154 0.368 -0.687 -2.451 -0.360 -0.211 RESID 6 (E): 1.039 0.051 -0.614 -0.812 0.897 0.078 RESID 7 (I): -1.054 0.210 -1.200 -1.486 0.314 0.343 RESID 8 (D): 0.427 0.032 0.359 -0.581 -0.318 0.050 RESID 9 (T): -0.206 -0.088 0.042 -0.389 0.062 -0.020 RESID 10 (I): 1.124 0.169 2.324 -2.036 0.234 -0.158 RESID 11 (L): -2.127 0.360 0.526 0.131 -0.134 -0.001 RESID 12 (S): -0.853 -0.157 0.267 -0.608 -0.591 0.286 RESID 13 (T): -3.000 -0.054 0.060 -0.807 0.172 -0.208 RESID 14 (L): -1.284 0.228 -0.964 -0.154 0.329 -0.929 RESID 15 (R): -0.006 -1.879 -1.458 -0.249 -0.515 0.117 RESID 16 (M): -2.572 -0.258 0.209 -0.711 -0.388 -0.940 RESID 17 (E): -2.375 -0.002 -0.590 -0.868 1.288 -0.883 RESID 18 (A): 1.546 -0.077 -0.151 -0.358 0.816 -0.004 RESID 19 (D): 2.397 -0.044 ----- 0.524 1.500 0.143 RESID 20 (P): ----- -0.488 0.734 -0.420 0.207 ----- RESID 21 (S): 0.469 -0.039 0.428 0.123 -0.402 -0.040 RESID 22 (L): -0.449 0.384 0.976 -1.077 1.159 0.524 RESID 23 (H): 2.518 0.206 ----- -0.055 1.125 0.050 RESID 24 (P): ----- 0.121 0.923 -0.009 0.216 ----- RESID 25 (L): -3.888 -0.418 -1.483 -0.492 -0.930 -0.176 RESID 26 (F): -2.864 -0.171 0.390 3.153 1.132 -0.558 RESID 27 (E): -0.866 -0.048 -0.114 -0.984 0.200 -1.202 RESID 28 (Q): 0.418 -0.612 -1.356 -0.357 -1.934 -0.593 RESID 29 (F): -2.694 0.175 -0.500 -4.073 -0.684 -0.222 RESID 30 (E): -4.717 -0.170 -0.900 -0.532 0.664 -1.318 RESID 31 (K): -0.921 0.102 -0.439 -0.557 0.591 -0.183 RESID 32 (F): -1.533 0.346 -0.016 -2.542 -0.207 0.702 RESID 33 (Y): -2.615 -0.382 0.045 -0.468 -0.065 -0.833 RESID 34 (E): 3.545 -0.401 0.456 0.811 -0.683 -0.217 RESID 35 (E): -3.044 -0.214 -1.651 0.505 0.651 0.135 RESID 36 (K): -0.213 -0.469 -0.074 -1.254 1.988 -0.512 RESID 37 (L): -0.681 0.283 0.275 -1.663 0.741 -0.356 RESID 38 (W): -1.564 0.610 0.619 -0.212 2.040 -0.560 RESID 39 (F): 4.933 -0.311 0.571 2.336 0.140 1.296 RESID 40 (Q): 3.811 -0.319 0.237 2.497 -2.061 0.785 RESID 41 (L): -3.491 0.337 0.692 -0.059 0.039 -0.039 RESID 42 (S): 1.253 0.308 -0.705 0.423 -0.513 0.149 RESID 43 (E): 1.119 -0.031 -1.400 1.071 0.517 -0.363 RESID 44 (S): 0.109 0.046 -0.128 1.212 0.134 0.041 RESID 45 (L): 1.448 0.167 -0.471 0.248 -0.922 0.739 RESID 46 (T): 3.410 -0.076 -1.004 0.317 0.684 0.656 RESID 47 (K): -2.889 0.003 0.702 0.087 -0.163 -0.690 RESID 48 (F): -0.189 -0.350 0.532 1.805 0.259 -0.344 RESID 49 (F): -2.437 -0.272 -2.690 2.161 -0.558 0.462 RESID 50 (D): -3.537 0.396 0.662 -1.088 0.262 -0.334 RESID 51 (D): 4.459 -0.187 2.451 1.165 -0.816 -0.284 RESID 52 (A): 4.477 -0.176 0.764 1.457 -0.183 0.585 RESID 53 (K): -3.356 0.232 1.852 -0.366 0.250 0.996 RESID 54 (S): 4.532 -0.824 0.534 1.345 0.443 1.197 RESID 55 (T): -3.053 -0.606 ----- 1.942 -0.175 -0.497 RESID 56 (P): ----- 0.322 -0.794 0.054 0.275 ----- RESID 57 (L): -2.052 0.088 -1.774 -2.601 2.932 0.520 RESID 58 (R): -2.554 -0.540 -1.773 3.179 1.286 -1.153 RESID 59 (L): -2.213 0.052 -0.170 -0.286 -0.585 1.152 RESID 60 (R): -1.056 0.094 1.028 0.426 0.576 0.528 RESID 61 (L): 0.013 0.036 1.797 0.335 0.386 0.660 RESID 62 (Y): 3.001 -0.173 -1.031 1.071 0.310 0.712 RESID 63 (D): 0.090 0.652 2.509 0.809 0.599 1.072 RESID 64 (N): 0.719 0.056 -0.495 1.668 0.630 0.704 RESID 65 (F): -3.265 0.278 -2.233 -1.227 1.022 0.101 RESID 66 (V): -3.120 0.166 -0.653 0.204 -0.674 -0.677 RESID 67 (S): -6.157 1.675 -1.126 -0.024 0.797 -0.208 RESID 68 (K): -2.336 0.198 0.884 -1.181 -1.082 -0.191 RESID 69 (F): 2.736 0.280 -0.023 0.933 -0.043 0.116 RESID 70 (Y): -2.301 -0.205 -3.587 -1.916 -0.470 -0.027 RESID 71 (D): 1.467 -0.768 -0.588 -0.856 -1.075 -0.487 RESID 72 (K): -1.426 -0.370 -0.895 -2.453 -0.041 -0.065 RESID 73 (I): 0.173 -0.109 0.210 0.183 -0.686 -0.581 RESID 74 (N): 2.950 -0.167 0.215 1.544 0.872 -0.158 RESID 75 (Q): 0.699 0.676 -0.850 0.880 1.336 0.477 RESID 76 (L): 2.160 -0.076 1.481 0.592 -0.291 0.058 RESID 77 (S): -0.088 0.136 -2.769 1.028 -0.226 -0.307 RESID 78 (V): -3.191 -0.454 0.262 1.746 0.405 -0.141 RESID 79 (V): -5.149 -0.198 -0.814 0.627 1.130 -0.115 RESID 80 (K): -1.640 -0.160 0.903 1.117 -0.078 -0.240 RESID 81 (Y): 2.400 -0.743 0.465 -2.514 -1.695 0.836 RESID 82 (L): 1.588 -0.682 0.274 0.342 -1.725 0.516 RESID 83 (L): -1.066 -0.020 -0.977 -0.378 -1.514 0.493 RESID 84 (A): -0.480 0.342 0.646 -0.830 0.811 -0.267 RESID 85 (S): 0.515 0.201 -2.750 -1.968 0.322 0.051 RESID 86 (L): -3.583 0.195 -0.060 -3.036 0.996 -0.442 RESID 87 (K): 1.189 0.188 -2.677 -0.906 0.177 -1.148 RESID 88 (D): -2.809 0.209 -2.478 -2.323 0.215 -0.123 RESID 89 (S): -0.753 -0.013 2.251 -1.530 0.878 -0.058 RESID 90 (K): 9.289 0.322 0.019 -2.193 2.442 1.079 RESID 91 (D): 2.248 0.084 0.333 -1.617 -1.193 0.295 RESID 92 (F): -1.167 -0.380 ----- 2.671 -0.484 -0.846 RESID 93 (D): -3.547 -0.375 1.248 1.516 -2.105 -0.941 RESID 94 (E): 2.575 0.032 -0.394 -0.091 0.264 -1.009 RESID 95 (S): -0.262 0.003 -1.126 1.207 -0.706 0.079 RESID 96 (L): -3.800 -0.215 -0.068 0.487 0.065 0.533 RESID 97 (K): 1.271 0.135 -0.329 -0.751 -0.452 -0.086 RESID 98 (Y): -1.576 -0.186 1.658 1.038 0.894 -0.578 RESID 99 (L): 2.298 -0.245 -1.575 1.509 0.537 -0.230 RESID 100 (D): -1.919 -0.009 2.024 -0.641 -0.099 0.599 RESID 101 (D): -0.300 -0.050 0.037 -0.254 -0.779 0.197 RESID 102 (L): 0.770 -0.096 0.696 -0.336 -1.968 -0.580 RESID 103 (K): -0.777 -0.318 -0.884 0.514 0.030 -0.145 RESID 104 (A): -2.177 0.134 -0.364 0.245 -0.393 0.053 RESID 105 (Q): 1.154 -0.077 1.171 0.028 -0.473 -0.113 RESID 106 (F): 0.282 0.123 -0.016 -4.073 -1.245 0.759 RESID 107 (Q): -0.704 0.250 1.142 -0.478 -0.016 -0.244 RESID 108 (E): 0.633 0.053 0.198 -0.289 -0.434 -0.021 RESID 109 (L): -0.612 0.171 0.699 -0.067 -0.154 -0.097 RESID 110 (D): 0.748 0.177 -0.323 -0.777 -0.653 -0.769 RESID 111 (S): 0.176 0.189 -0.493 -1.509 0.068 0.126 RESID 112 (K): -1.477 0.233 -1.366 -1.958 -0.160 -0.203 RESID 113 (K): 2.792 0.136 0.023 -0.297 -0.582 -0.163 RESID 114 (Q): 4.679 0.083 ----- 0.595 0.781 0.356 RESID 115 (R): 1.829 -0.280 ----- 1.760 -2.323 -0.079 RESID 116 (N): ----- 0.134 0.045 0.183 1.910 ----- RESID 117 (N): 0.484 0.313 -0.930 -0.587 0.730 -0.008 RESID 118 (G): 2.829 ----- -1.780 -0.430 ----- -0.109 RESID 119 (S): -2.222 0.359 -2.365 -2.477 1.241 -0.374 RESID 120 (K): 0.992 0.171 ----- -2.250 0.145 0.674 RESID 121 (D): 5.331 -0.199 ----- 1.980 0.761 0.435 RESID 122 (H): ----- 0.602 1.261 -2.162 -1.306 ----- RESID 123 (G): 3.998 ----- 3.830 2.729 ----- 0.838 RESID 124 (D): 0.693 -0.350 -0.370 3.796 -2.900 0.557 RESID 125 (G): -5.664 ----- -1.130 0.534 ----- -0.190 RESID 126 (I): 0.896 -0.136 2.810 2.718 0.987 0.654 RESID 127 (L): 0.288 -0.017 2.563 0.599 1.726 -0.002 RESID 128 (L): -2.566 0.182 -2.792 -0.486 1.010 -0.737 RESID 129 (I): 1.898 -0.146 -0.250 0.978 0.546 0.727 RESID 130 (D): -0.309 0.228 2.018 0.089 -0.962 0.398 RESID 131 (S): 1.265 0.141 ----- -0.579 -0.345 0.183 RESID 132 (E): 2.849 -0.103 -0.985 -0.810 -0.166 -0.086 RESID 133 (I): 5.688 -0.458 -0.925 3.664 1.582 0.750 RESID 134 (A): -1.867 0.192 1.058 -0.207 -0.637 -0.741 RESID 135 (R): -0.512 -0.104 0.164 0.217 1.091 -0.568 RESID 136 (T): 0.652 -0.371 -0.443 0.531 -0.822 -0.072 RESID 137 (Y): -1.873 -0.206 0.523 0.715 -0.885 0.320 RESID 138 (L): -1.523 0.046 ----- -0.268 0.241 -1.212 RESID 139 (L): 1.318 0.001 ----- 0.170 -0.126 -0.402 RESID 140 (K): 3.333 -0.416 ----- 2.333 0.573 0.365 RESID 141 (N): -3.579 0.105 ----- 0.780 -0.393 0.366 RESID 142 (D): -3.943 0.037 ----- 2.211 -1.088 -0.403 RESID 143 (L): -5.554 -0.070 ----- 1.990 1.696 -0.820 RESID 144 (V): -2.644 0.311 ----- -1.213 0.195 -0.265 RESID 145 (K): -0.388 0.327 ----- -2.594 0.998 -0.294 RESID 146 (A): 3.066 0.067 ----- -1.585 0.442 0.233 RESID 147 (R): 3.543 ----- ----- -0.864 1.223 0.545 RESID 148 (D): 2.265 -0.019 ----- -1.099 -0.849 0.319 RESID 149 (L): 0.729 -0.071 ----- 0.536 -0.611 -0.100 RESID 150 (L): -3.111 ----- ----- -2.006 0.394 -0.741 RESID 151 (D): 2.164 -0.006 ----- -1.847 0.946 -0.133 RESID 152 (D): -0.773 0.204 ----- -2.157 0.199 0.413 RESID 153 (L): 4.559 0.080 ----- -0.880 0.556 0.288 RESID 155 (K): 1.541 0.120 ----- -0.941 0.039 0.410 RESID 156 (T): -1.440 -0.288 ----- 0.652 -0.590 -0.240 RESID 157 (L): -2.566 -0.537 ----- 1.654 0.324 -0.291 RESID 158 (D): 4.293 -0.180 ----- 1.036 -2.937 -0.133 RESID 159 (K): 7.311 0.152 ----- -0.424 0.079 -0.205 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 152 Average Difference: 0.064 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 157 Average Difference: 0.016 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.298 ppm Count: 127 Average Difference: 0.052 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 157 Average Difference: 0.058 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 154 Average Difference: -0.018 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 152 Average Difference: 0.014 +/- 0.541 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 120.843 0.017 RESID 2 (F): HA 4.669 4.669 4.394 0.275 RESID 2 (F): C 175.375 175.375 175.524 -0.149 RESID 2 (F): CA 57.420 57.420 57.845 -0.425 RESID 2 (F): CB 39.560 39.560 38.136 1.424 RESID 2 (F): H 8.310 8.310 8.617 -0.307 RESID 3 (N): N 120.218 120.218 117.857 2.361 RESID 3 (N): HA 4.660 4.660 4.566 0.094 RESID 3 (N): C 174.878 174.878 173.983 0.895 RESID 3 (N): CA 53.830 53.830 54.477 -0.647 RESID 3 (N): CB 39.494 39.494 39.165 0.329 RESID 3 (N): H 8.600 8.600 8.038 0.562 RESID 4 (N): N 119.180 119.180 123.796 -4.616 RESID 4 (N): HA 4.661 4.661 4.613 0.048 RESID 4 (N): C 175.395 175.395 175.786 -0.391 RESID 4 (N): CA 54.060 54.060 52.727 1.333 RESID 4 (N): CB 38.590 38.590 39.911 -1.321 RESID 4 (N): H 8.509 8.509 8.445 0.064 RESID 5 (H): N 119.307 119.307 121.409 -2.102 RESID 5 (H): HA 4.605 4.605 4.216 0.389 RESID 5 (H): C 176.254 176.254 177.231 -0.977 RESID 5 (H): CA 57.540 57.540 59.862 -2.322 RESID 5 (H): CB 29.730 29.730 29.842 -0.112 RESID 5 (H): H 8.463 8.463 8.586 -0.123 RESID 6 (E): N 121.109 121.109 119.259 1.850 RESID 6 (E): HA 4.203 4.203 4.144 0.059 RESID 6 (E): C 178.146 178.146 179.066 -0.920 RESID 6 (E): CA 58.250 58.250 59.353 -1.103 RESID 6 (E): CB 29.800 29.800 29.294 0.506 RESID 6 (E): H 8.416 8.416 8.844 -0.428 RESID 7 (I): N 119.745 119.745 121.369 -1.624 RESID 7 (I): HA 3.883 3.883 3.957 -0.074 RESID 7 (I): C 176.770 176.770 177.938 -1.168 RESID 7 (I): CA 62.600 62.600 62.920 -0.320 RESID 7 (I): CB 37.050 37.050 37.074 -0.024 RESID 7 (I): H 8.218 8.218 7.508 0.710 RESID 8 (D): N 120.081 120.081 120.799 -0.718 RESID 8 (D): HA 4.333 4.333 4.404 -0.071 RESID 8 (D): C 178.870 178.870 178.472 0.398 RESID 8 (D): CA 57.170 57.170 57.942 -0.772 RESID 8 (D): CB 40.700 40.700 40.988 -0.288 RESID 8 (D): H 8.415 8.415 8.786 -0.371 RESID 9 (T): N 115.764 115.764 116.092 -0.328 RESID 9 (T): HA 4.035 4.035 4.168 -0.133 RESID 9 (T): C 176.620 176.620 176.597 0.023 RESID 9 (T): CA 65.760 65.760 66.112 -0.352 RESID 9 (T): CB 68.760 68.760 68.820 -0.060 RESID 9 (T): H 8.026 8.026 8.126 -0.100 RESID 10 (I): N 123.792 123.792 122.733 1.059 RESID 10 (I): HA 3.836 3.836 3.655 0.181 RESID 10 (I): C 179.750 179.750 177.317 2.433 RESID 10 (I): CA 63.730 63.730 65.899 -2.169 RESID 10 (I): CB 38.240 38.240 37.882 0.358 RESID 10 (I): H 7.977 7.977 7.762 0.215 RESID 11 (L): N 117.855 117.855 120.143 -2.288 RESID 11 (L): HA 3.979 3.979 3.675 0.304 RESID 11 (L): C 178.950 178.950 179.222 -0.272 RESID 11 (L): CA 57.840 57.840 58.256 -0.416 RESID 11 (L): CB 41.360 41.360 40.524 0.836 RESID 11 (L): H 8.301 8.301 8.494 -0.193 RESID 12 (S): N 114.650 114.650 115.346 -0.696 RESID 12 (S): HA 3.935 3.935 4.003 -0.068 RESID 12 (S): C 176.870 176.870 176.595 0.275 RESID 12 (S): CA 62.000 62.000 62.380 -0.380 RESID 12 (S): CB 62.290 62.290 62.709 -0.419 RESID 12 (S): H 8.304 8.304 8.535 -0.231 RESID 13 (T): N 117.362 117.362 119.781 -2.419 RESID 13 (T): HA 3.907 3.907 3.953 -0.046 RESID 13 (T): C 176.600 176.600 176.534 0.066 RESID 13 (T): CA 66.290 66.290 66.542 -0.252 RESID 13 (T): CB 68.950 68.950 68.704 0.246 RESID 13 (T): H 7.881 7.881 8.093 -0.212 RESID 14 (L): N 120.121 120.121 121.766 -1.645 RESID 14 (L): HA 4.216 4.216 3.866 0.350 RESID 14 (L): C 177.610 177.610 178.649 -1.039 RESID 14 (L): CA 57.620 57.620 58.120 -0.500 RESID 14 (L): CB 41.830 41.830 41.031 0.799 RESID 14 (L): H 7.537 7.537 8.497 -0.960 RESID 15 (R): N 119.710 119.710 117.778 1.932 RESID 15 (R): HA 2.303 2.303 3.846 -1.543 RESID 15 (R): C 177.650 177.650 178.179 -0.529 RESID 15 (R): CA 59.050 59.050 59.171 -0.121 RESID 15 (R): CB 29.780 29.780 30.038 -0.258 RESID 15 (R): H 8.026 8.026 7.718 0.308 RESID 16 (M): N 113.235 113.235 116.427 -3.192 RESID 16 (M): HA 4.083 4.083 4.208 -0.125 RESID 16 (M): C 177.880 177.880 177.805 0.075 RESID 16 (M): CA 57.670 57.670 58.384 -0.714 RESID 16 (M): CB 32.250 32.250 32.983 -0.733 RESID 16 (M): H 7.189 7.189 7.960 -0.771 RESID 17 (E): N 116.908 116.908 116.452 0.456 RESID 17 (E): HA 4.289 4.289 4.260 0.029 RESID 17 (E): C 176.330 176.330 177.114 -0.784 RESID 17 (E): CA 56.400 56.400 57.351 -0.951 RESID 17 (E): CB 31.660 31.660 30.267 1.393 RESID 17 (E): H 7.148 7.148 8.201 -1.053 RESID 18 (A): N 122.694 122.694 121.479 1.215 RESID 18 (A): HA 4.318 4.318 4.154 0.164 RESID 18 (A): C 176.850 176.850 177.285 -0.435 RESID 18 (A): CA 51.490 51.490 52.172 -0.682 RESID 18 (A): CB 21.132 21.132 19.674 1.458 RESID 18 (A): H 7.531 7.531 7.809 -0.278 RESID 19 (D): N 123.564 123.564 122.444 1.120 RESID 19 (D): HA 4.662 4.662 4.699 -0.037 RESID 19 (D): CA 53.170 53.170 52.636 0.534 RESID 19 (D): CB 43.650 43.650 42.431 1.219 RESID 19 (D): H 8.728 8.728 8.037 0.691 RESID 20 (P): HA 2.507 2.507 3.116 -0.609 RESID 20 (P): C 178.873 178.873 178.051 0.822 RESID 20 (P): CA 64.314 64.314 64.736 -0.422 RESID 20 (P): CB 31.850 31.850 31.690 0.160 RESID 21 (S): N 115.315 115.315 114.820 0.495 RESID 21 (S): HA 4.132 4.132 4.137 -0.005 RESID 21 (S): C 176.140 176.140 175.822 0.318 RESID 21 (S): CA 61.561 61.561 61.485 0.076 RESID 21 (S): CB 62.602 62.602 62.962 -0.360 RESID 21 (S): H 8.673 8.673 8.633 0.040 RESID 22 (L): N 118.660 118.660 119.628 -0.968 RESID 22 (L): HA 4.592 4.592 4.124 0.468 RESID 22 (L): C 178.530 178.530 177.640 0.890 RESID 22 (L): CA 54.410 54.410 55.501 -1.091 RESID 22 (L): CB 42.960 42.960 41.353 1.607 RESID 22 (L): H 8.408 8.408 7.803 0.605 RESID 23 (H): N 121.418 121.418 118.896 2.522 RESID 23 (H): HA 4.571 4.571 4.356 0.215 RESID 23 (H): CA 61.010 61.010 61.350 -0.340 RESID 23 (H): CB 28.960 28.960 27.909 1.051 RESID 23 (H): H 7.945 7.945 7.750 0.195 RESID 24 (P): HA 4.360 4.360 4.348 0.012 RESID 24 (P): C 179.200 179.200 178.500 0.700 RESID 24 (P): CA 66.250 66.250 65.817 0.433 RESID 24 (P): CB 31.370 31.370 31.204 0.166 RESID 25 (L): N 114.512 114.512 119.225 -4.713 RESID 25 (L): HA 3.683 3.683 4.082 -0.399 RESID 25 (L): C 177.400 177.400 179.239 -1.839 RESID 25 (L): CA 57.151 57.151 57.786 -0.635 RESID 25 (L): CB 40.740 40.740 41.497 -0.757 RESID 25 (L): H 7.201 7.201 7.142 0.059 RESID 26 (F): N 115.083 115.083 118.603 -3.520 RESID 26 (F): HA 3.379 3.379 4.321 -0.942 RESID 26 (F): C 178.470 178.470 178.094 0.376 RESID 26 (F): CA 62.290 62.290 61.011 1.279 RESID 26 (F): CB 38.503 38.503 38.123 0.380 RESID 26 (F): H 7.249 7.249 8.578 -1.329 RESID 27 (E): N 119.115 119.115 119.900 -0.785 RESID 27 (E): HA 4.000 4.000 3.979 0.021 RESID 27 (E): C 179.180 179.180 179.354 -0.174 RESID 27 (E): CA 59.310 59.310 60.532 -1.222 RESID 27 (E): CB 29.160 29.160 29.011 0.149 RESID 27 (E): H 7.303 7.303 8.605 -1.302 RESID 28 (Q): N 119.304 119.304 119.077 0.227 RESID 28 (Q): HA 3.273 3.273 3.903 -0.630 RESID 28 (Q): C 177.270 177.270 178.354 -1.084 RESID 28 (Q): CA 58.750 58.750 59.040 -0.290 RESID 28 (Q): CB 26.840 26.840 28.989 -2.149 RESID 28 (Q): H 7.099 7.099 7.803 -0.704 RESID 29 (F): N 117.236 117.236 121.676 -4.440 RESID 29 (F): HA 4.515 4.515 4.274 0.241 RESID 29 (F): C 177.500 177.500 177.274 0.226 RESID 29 (F): CA 56.550 56.550 61.710 -5.160 RESID 29 (F): CB 37.650 37.650 39.430 -1.780 RESID 29 (F): H 8.522 8.522 8.597 -0.075 RESID 30 (E): N 115.350 115.350 119.838 -4.488 RESID 30 (E): HA 3.832 3.832 3.937 -0.105 RESID 30 (E): C 177.860 177.860 178.326 -0.466 RESID 30 (E): CA 59.610 59.610 60.216 -0.606 RESID 30 (E): CB 30.210 30.210 29.614 0.596 RESID 30 (E): H 7.331 7.331 8.768 -1.437 RESID 31 (K): N 118.781 118.781 120.175 -1.394 RESID 31 (K): HA 4.066 4.066 3.913 0.153 RESID 31 (K): C 178.590 178.590 178.844 -0.254 RESID 31 (K): CA 58.790 58.790 59.156 -0.366 RESID 31 (K): CB 32.670 32.670 31.999 0.671 RESID 31 (K): H 7.571 7.571 7.766 -0.195 RESID 32 (F): N 115.669 115.669 117.347 -1.678 RESID 32 (F): HA 4.549 4.549 4.058 0.491 RESID 32 (F): C 178.050 178.050 177.762 0.288 RESID 32 (F): CA 58.010 58.010 60.967 -2.957 RESID 32 (F): CB 38.170 38.170 38.353 -0.183 RESID 32 (F): H 8.930 8.930 8.299 0.631 RESID 33 (Y): N 118.327 118.327 120.428 -2.101 RESID 33 (Y): HA 3.809 3.809 3.529 0.280 RESID 33 (Y): C 178.300 178.300 177.876 0.424 RESID 33 (Y): CA 61.920 61.920 61.808 0.112 RESID 33 (Y): CB 38.700 38.700 38.343 0.357 RESID 33 (Y): H 8.079 8.079 8.274 -0.195 RESID 34 (E): N 121.381 121.381 118.424 2.957 RESID 34 (E): HA 3.822 3.822 3.943 -0.121 RESID 34 (E): C 178.400 178.400 178.480 -0.080 RESID 34 (E): CA 59.640 59.640 59.288 0.352 RESID 34 (E): CB 29.035 29.035 29.615 -0.580 RESID 34 (E): H 8.034 8.034 8.191 -0.157 RESID 35 (E): N 114.457 114.457 116.475 -2.018 RESID 35 (E): HA 4.099 4.099 4.185 -0.086 RESID 35 (E): C 174.250 174.250 174.910 -0.660 RESID 35 (E): CA 56.050 56.050 55.369 0.681 RESID 35 (E): CB 30.290 30.290 29.448 0.842 RESID 35 (E): H 7.775 7.775 7.535 0.240 RESID 36 (K): N 116.469 116.469 113.786 2.683 RESID 36 (K): HA 1.932 1.932 2.229 -0.297 RESID 36 (K): C 174.800 174.800 175.374 -0.574 RESID 36 (K): CA 55.810 55.810 56.500 -0.690 RESID 36 (K): CB 32.640 32.640 28.613 4.027 RESID 36 (K): H 7.211 7.211 7.200 0.011 RESID 37 (L): N 120.632 120.632 120.935 -0.303 RESID 37 (L): HA 4.378 4.378 4.046 0.332 RESID 37 (L): C 177.040 177.040 176.750 0.290 RESID 37 (L): CA 51.720 51.720 53.660 -1.940 RESID 37 (L): CB 39.610 39.610 39.872 -0.262 RESID 37 (L): H 7.888 7.888 8.000 -0.112 RESID 38 (W): N 120.793 120.793 122.401 -1.608 RESID 38 (W): HA 4.300 4.300 3.943 0.357 RESID 38 (W): C 178.610 178.610 178.145 0.465 RESID 38 (W): CA 59.180 59.180 60.745 -1.565 RESID 38 (W): CB 30.350 30.350 28.477 1.873 RESID 38 (W): H 6.682 6.682 7.280 -0.598 RESID 39 (F): N 120.261 120.261 115.629 4.632 RESID 39 (F): HA 4.346 4.346 4.251 0.095 RESID 39 (F): C 178.660 178.660 177.962 0.698 RESID 39 (F): CA 61.920 61.920 60.813 1.107 RESID 39 (F): CB 38.090 38.090 37.607 0.483 RESID 39 (F): H 8.994 8.994 7.697 1.297 RESID 40 (Q): N 122.518 122.518 118.557 3.961 RESID 40 (Q): HA 3.660 3.660 3.885 -0.225 RESID 40 (Q): C 178.620 178.620 178.630 -0.010 RESID 40 (Q): CA 59.880 59.880 57.952 1.928 RESID 40 (Q): CB 25.511 25.511 27.252 -1.741 RESID 40 (Q): H 8.455 8.455 7.704 0.751 RESID 41 (L): N 119.549 119.549 122.967 -3.418 RESID 41 (L): HA 4.354 4.354 4.080 0.274 RESID 41 (L): C 178.570 178.570 178.806 -0.236 RESID 41 (L): CA 58.200 58.200 58.367 -0.167 RESID 41 (L): CB 41.620 41.620 41.549 0.071 RESID 41 (L): H 8.560 8.560 8.645 -0.085 RESID 42 (S): N 115.395 115.395 114.574 0.821 RESID 42 (S): HA 4.554 4.554 4.380 0.174 RESID 42 (S): C 176.160 176.160 177.387 -1.227 RESID 42 (S): CA 61.680 61.680 62.486 -0.806 RESID 42 (S): CB 62.800 62.800 62.987 -0.188 RESID 42 (S): H 8.538 8.538 8.189 0.349 RESID 43 (E): N 124.101 124.101 121.845 2.256 RESID 43 (E): HA 4.152 4.152 4.091 0.061 RESID 43 (E): C 177.360 177.360 179.007 -1.647 RESID 43 (E): CA 60.190 60.190 59.802 0.388 RESID 43 (E): CB 29.750 29.750 29.390 0.360 RESID 43 (E): H 7.823 7.823 8.515 -0.692 RESID 44 (S): N 118.030 118.030 116.966 1.064 RESID 44 (S): HA 4.373 4.373 4.323 0.050 RESID 44 (S): C 176.600 176.600 176.628 -0.028 RESID 44 (S): CA 63.680 63.680 62.543 1.137 RESID 44 (S): CB 63.200 63.200 63.141 0.059 RESID 44 (S): H 8.275 8.275 8.603 -0.328 RESID 45 (L): N 122.600 122.600 121.830 0.770 RESID 45 (L): HA 4.005 4.005 4.135 -0.130 RESID 45 (L): C 178.640 178.640 178.099 0.541 RESID 45 (L): CA 58.240 58.240 57.752 0.488 RESID 45 (L): CB 40.420 40.420 41.673 -1.253 RESID 45 (L): H 8.931 8.931 8.384 0.547 RESID 46 (T): N 119.400 119.400 116.272 3.128 RESID 46 (T): HA 4.269 4.269 4.306 -0.037 RESID 46 (T): C 175.550 175.550 177.026 -1.476 RESID 46 (T): CA 67.630 67.630 67.171 0.459 RESID 46 (T): CB 69.180 69.180 68.691 0.489 RESID 46 (T): H 8.965 8.965 8.479 0.486 RESID 47 (K): N 119.092 119.092 122.575 -3.483 RESID 47 (K): HA 4.148 4.148 4.116 0.032 RESID 47 (K): C 179.140 179.140 178.916 0.224 RESID 47 (K): CA 59.600 59.600 59.792 -0.192 RESID 47 (K): CB 32.380 32.380 32.337 0.043 RESID 47 (K): H 7.570 7.570 8.434 -0.864 RESID 48 (F): N 118.804 118.804 121.371 -2.567 RESID 48 (F): HA 3.895 3.895 4.111 -0.216 RESID 48 (F): C 177.500 177.500 176.865 0.635 RESID 48 (F): CA 62.250 62.250 58.447 3.803 RESID 48 (F): CB 40.060 40.060 38.446 1.614 RESID 48 (F): H 8.078 8.078 8.006 0.072 RESID 49 (F): N 118.774 118.774 119.992 -1.218 RESID 49 (F): HA 3.800 3.800 3.791 0.010 RESID 49 (F): C 174.500 174.500 176.229 -1.729 RESID 49 (F): CA 63.160 63.160 60.952 2.208 RESID 49 (F): CB 38.850 38.850 39.084 -0.235 RESID 49 (F): H 9.302 9.302 8.014 1.288 RESID 50 (D): N 115.369 115.369 118.223 -2.854 RESID 50 (D): HA 4.754 4.754 4.118 0.636 RESID 50 (D): C 176.390 176.390 177.776 -1.386 RESID 50 (D): CA 54.540 54.540 56.099 -1.559 RESID 50 (D): CB 41.590 41.590 41.245 0.345 RESID 50 (D): H 7.704 7.704 7.921 -0.217 RESID 51 (D): N 122.112 122.112 119.224 2.888 RESID 51 (D): HA 4.495 4.495 4.512 -0.017 RESID 51 (D): C 178.340 178.340 176.483 1.857 RESID 51 (D): CA 54.170 54.170 54.343 -0.173 RESID 51 (D): CB 42.800 42.800 41.414 1.386 RESID 51 (D): H 7.152 7.152 7.781 -0.629 RESID 52 (A): N 132.490 132.490 119.994 12.496 RESID 52 (A): HA 3.983 3.983 3.853 0.130 RESID 52 (A): C 180.230 180.230 178.697 1.533 RESID 52 (A): CA 55.320 55.320 53.455 1.865 RESID 52 (A): CB 18.849 18.849 16.835 2.014 RESID 52 (A): H 9.237 9.237 8.242 0.995 RESID 53 (K): N 115.706 115.706 117.767 -2.061 RESID 53 (K): HA 4.198 4.198 4.137 0.061 RESID 53 (K): C 178.610 178.610 176.797 1.813 RESID 53 (K): CA 57.516 57.516 58.276 -0.760 RESID 53 (K): CB 32.541 32.541 32.680 -0.139 RESID 53 (K): H 9.529 9.529 8.712 0.817 RESID 54 (S): N 113.307 113.307 111.202 2.105 RESID 54 (S): HA 3.820 3.820 4.943 -1.123 RESID 54 (S): C 175.130 175.130 174.288 0.842 RESID 54 (S): CA 58.380 58.380 57.795 0.585 RESID 54 (S): CB 63.740 63.740 64.200 -0.459 RESID 54 (S): H 8.475 8.475 8.377 0.098 RESID 55 (T): N 117.143 117.143 120.281 -3.138 RESID 55 (T): HA 3.570 3.570 3.938 -0.368 RESID 55 (T): CA 70.110 70.110 67.823 2.287 RESID 55 (T): CB 66.730 66.730 66.683 0.047 RESID 55 (T): H 7.345 7.345 8.221 -0.876 RESID 56 (P): HA 4.685 4.685 4.318 0.367 RESID 56 (P): C 177.270 177.270 178.794 -1.524 RESID 56 (P): CA 65.560 65.560 65.613 -0.053 RESID 56 (P): CB 31.554 31.554 31.170 0.384 RESID 57 (L): N 116.602 116.602 118.617 -2.015 RESID 57 (L): HA 4.528 4.528 3.974 0.554 RESID 57 (L): C 176.870 176.870 178.661 -1.791 RESID 57 (L): CA 54.527 54.527 57.658 -3.131 RESID 57 (L): CB 44.870 44.870 41.228 3.642 RESID 57 (L): H 8.410 8.410 8.576 -0.166 RESID 58 (R): N 117.730 117.730 119.334 -1.604 RESID 58 (R): HA 3.816 3.816 4.090 -0.274 RESID 58 (R): C 176.710 176.710 178.764 -2.054 RESID 58 (R): CA 62.480 62.480 59.238 3.242 RESID 58 (R): CB 30.985 30.985 29.854 1.131 RESID 58 (R): H 7.307 7.307 8.041 -0.734 RESID 59 (L): N 119.360 119.360 120.030 -0.670 RESID 59 (L): HA 4.217 4.217 4.140 0.077 RESID 59 (L): C 178.830 178.830 178.932 -0.102 RESID 59 (L): CA 58.230 58.230 58.586 -0.356 RESID 59 (L): CB 41.360 41.360 41.558 -0.198 RESID 59 (L): H 8.927 8.927 8.413 0.514 RESID 60 (R): N 117.051 117.051 118.036 -0.985 RESID 60 (R): HA 4.271 4.271 4.044 0.227 RESID 60 (R): C 179.900 179.900 178.913 0.987 RESID 60 (R): CA 59.480 59.480 59.244 0.236 RESID 60 (R): CB 30.650 30.650 29.969 0.681 RESID 60 (R): H 8.298 8.298 7.723 0.575 RESID 61 (L): N 121.560 121.560 120.851 0.709 RESID 61 (L): HA 3.980 3.980 4.067 -0.087 RESID 61 (L): C 180.120 180.120 178.618 1.502 RESID 61 (L): CA 58.330 58.330 58.201 0.129 RESID 61 (L): CB 41.640 41.640 41.230 0.410 RESID 61 (L): H 8.416 8.416 8.226 0.190 RESID 62 (Y): N 123.523 123.523 120.421 3.102 RESID 62 (Y): HA 3.949 3.949 4.116 -0.167 RESID 62 (Y): C 176.620 176.620 177.820 -1.200 RESID 62 (Y): CA 62.940 62.940 61.993 0.947 RESID 62 (Y): CB 38.540 38.540 38.420 0.120 RESID 62 (Y): H 9.475 9.475 8.672 0.803 RESID 63 (D): N 118.115 118.115 116.790 1.325 RESID 63 (D): HA 4.371 4.371 3.968 0.403 RESID 63 (D): C 178.850 178.850 177.645 1.205 RESID 63 (D): CA 57.250 57.250 55.968 1.282 RESID 63 (D): CB 41.830 41.830 41.190 0.640 RESID 63 (D): H 9.316 9.316 8.126 1.190 RESID 64 (N): N 112.269 112.269 115.322 -3.053 RESID 64 (N): HA 4.740 4.740 4.806 -0.066 RESID 64 (N): C 173.600 173.600 174.761 -1.161 RESID 64 (N): CA 54.390 54.390 53.895 0.495 RESID 64 (N): CB 40.582 40.582 41.620 -1.038 RESID 64 (N): H 8.247 8.247 8.315 -0.068 RESID 65 (F): N 117.496 117.496 121.851 -4.355 RESID 65 (F): HA 4.951 4.951 4.783 0.168 RESID 65 (F): C 173.620 173.620 175.599 -1.979 RESID 65 (F): CA 58.411 58.411 60.908 -2.497 RESID 65 (F): CB 41.930 41.930 41.056 0.874 RESID 65 (F): H 7.862 7.862 8.235 -0.373 RESID 66 (V): N 117.620 117.620 120.500 -2.880 RESID 66 (V): HA 2.413 2.413 2.103 0.310 RESID 66 (V): C 176.390 176.390 177.295 -0.905 RESID 66 (V): CA 65.490 65.490 65.845 -0.355 RESID 66 (V): CB 30.340 30.340 31.573 -1.233 RESID 66 (V): H 7.831 7.831 8.645 -0.814 RESID 67 (S): N 110.222 110.222 116.570 -6.348 RESID 67 (S): HA 3.415 3.415 2.745 0.670 RESID 67 (S): C 174.940 174.940 176.096 -1.156 RESID 67 (S): CA 60.310 60.310 60.416 -0.106 RESID 67 (S): CB 62.740 62.740 62.199 0.541 RESID 67 (S): H 7.379 7.379 7.631 -0.252 RESID 68 (K): N 118.440 118.440 120.840 -2.400 RESID 68 (K): HA 4.138 4.138 4.069 0.069 RESID 68 (K): C 177.590 177.590 176.886 0.704 RESID 68 (K): CA 56.777 56.777 58.007 -1.230 RESID 68 (K): CB 31.650 31.650 33.250 -1.600 RESID 68 (K): H 7.125 7.125 7.539 -0.414 RESID 69 (F): N 113.589 113.589 113.036 0.553 RESID 69 (F): HA 4.838 4.838 4.660 0.178 RESID 69 (F): C 175.910 175.910 175.644 0.266 RESID 69 (F): CA 56.180 56.180 55.235 0.945 RESID 69 (F): CB 37.750 37.750 37.611 0.139 RESID 69 (F): H 7.276 7.276 7.378 -0.102 RESID 70 (Y): N 120.233 120.233 122.000 -1.767 RESID 70 (Y): HA 3.890 3.890 4.147 -0.257 RESID 70 (Y): C 173.710 173.710 177.455 -3.745 RESID 70 (Y): CA 60.020 60.020 61.477 -1.457 RESID 70 (Y): CB 37.590 37.590 38.142 -0.552 RESID 70 (Y): H 7.055 7.055 7.613 -0.558 RESID 71 (D): N 115.241 115.241 117.234 -1.993 RESID 71 (D): HA 4.046 4.046 4.403 -0.357 RESID 71 (D): C 176.500 176.500 177.560 -1.060 RESID 71 (D): CA 53.490 53.490 56.393 -2.903 RESID 71 (D): CB 39.930 39.930 40.604 -0.674 RESID 71 (D): H 8.193 8.193 8.646 -0.453 RESID 72 (K): N 117.453 117.453 118.790 -1.337 RESID 72 (K): HA 3.965 3.965 4.084 -0.119 RESID 72 (K): C 175.720 175.720 176.192 -0.472 RESID 72 (K): CA 54.580 54.580 56.451 -1.871 RESID 72 (K): CB 32.880 32.880 31.983 0.897 RESID 72 (K): H 7.737 7.737 7.695 0.042 RESID 73 (I): N 112.683 112.683 114.450 -1.767 RESID 73 (I): HA 4.490 4.490 4.533 -0.043 RESID 73 (I): C 174.170 174.170 174.356 -0.186 RESID 73 (I): CA 58.390 58.390 58.606 -0.216 RESID 73 (I): CB 40.700 40.700 41.777 -1.077 RESID 73 (I): H 6.776 6.776 7.208 -0.432 RESID 74 (N): N 122.212 122.212 119.652 2.560 RESID 74 (N): HA 4.379 4.379 4.486 -0.107 RESID 74 (N): C 176.870 176.870 176.746 0.124 RESID 74 (N): CA 55.140 55.140 54.091 1.049 RESID 74 (N): CB 39.900 39.900 39.132 0.768 RESID 74 (N): H 8.615 8.615 8.772 -0.157 RESID 75 (Q): N 125.170 125.170 125.224 -0.054 RESID 75 (Q): HA 4.178 4.178 4.053 0.125 RESID 75 (Q): C 176.850 176.850 177.836 -0.986 RESID 75 (Q): CA 59.660 59.660 59.469 0.191 RESID 75 (Q): CB 29.240 29.240 28.522 0.718 RESID 75 (Q): H 9.034 9.034 9.036 -0.002 RESID 76 (L): N 117.920 117.920 118.924 -1.004 RESID 76 (L): HA 3.965 3.965 4.026 -0.061 RESID 76 (L): C 179.680 179.680 178.422 1.258 RESID 76 (L): CA 57.470 57.470 57.160 0.310 RESID 76 (L): CB 40.460 40.460 41.460 -1.000 RESID 76 (L): H 8.090 8.090 8.072 0.018 RESID 77 (S): N 116.225 116.225 116.808 -0.583 RESID 77 (S): HA 3.922 3.922 3.672 0.250 RESID 77 (S): C 172.930 172.930 176.057 -3.127 RESID 77 (S): CA 62.290 62.290 61.661 0.629 RESID 77 (S): CB 62.500 62.500 62.767 -0.267 RESID 77 (S): H 7.510 7.510 7.657 -0.147 RESID 78 (V): N 117.910 117.910 121.424 -3.514 RESID 78 (V): HA 3.144 3.144 3.773 -0.629 RESID 78 (V): C 177.380 177.380 177.729 -0.349 RESID 78 (V): CA 67.540 67.540 66.783 0.757 RESID 78 (V): CB 31.660 31.660 31.774 -0.114 RESID 78 (V): H 7.315 7.315 8.016 -0.701 RESID 79 (V): N 115.795 115.795 115.592 0.203 RESID 79 (V): HA 3.296 3.296 3.654 -0.358 RESID 79 (V): C 177.190 177.190 177.515 -0.325 RESID 79 (V): CA 67.010 67.010 65.848 1.162 RESID 79 (V): CB 31.760 31.760 30.566 1.194 RESID 79 (V): H 7.571 7.571 8.061 -0.490 RESID 80 (K): N 119.090 119.090 121.412 -2.322 RESID 80 (K): HA 3.770 3.770 3.759 0.011 RESID 80 (K): C 180.080 180.080 179.075 1.005 RESID 80 (K): CA 60.410 60.410 59.597 0.813 RESID 80 (K): CB 31.495 31.495 31.791 -0.296 RESID 80 (K): H 7.762 7.762 8.004 -0.241 RESID 81 (Y): N 120.664 120.664 118.606 2.058 RESID 81 (Y): HA 3.760 3.760 4.126 -0.366 RESID 81 (Y): C 178.834 178.834 177.957 0.877 RESID 81 (Y): CA 57.120 57.120 59.975 -2.856 RESID 81 (Y): CB 35.720 35.720 37.558 -1.838 RESID 81 (Y): H 8.320 8.320 7.701 0.619 RESID 82 (L): N 122.470 122.470 121.690 0.780 RESID 82 (L): HA 3.246 3.246 4.115 -0.869 RESID 82 (L): C 178.815 178.815 179.387 -0.572 RESID 82 (L): CA 57.860 57.860 57.546 0.314 RESID 82 (L): CB 39.270 39.270 41.575 -2.305 RESID 82 (L): H 7.958 7.958 7.612 0.346 RESID 83 (L): N 119.300 119.300 119.599 -0.299 RESID 83 (L): HA 3.709 3.709 3.744 -0.035 RESID 83 (L): C 177.820 177.820 178.532 -0.712 RESID 83 (L): CA 58.710 58.710 58.287 0.423 RESID 83 (L): CB 39.710 39.710 41.103 -1.393 RESID 83 (L): H 8.892 8.892 8.674 0.218 RESID 84 (A): N 119.895 119.895 121.292 -1.397 RESID 84 (A): HA 4.248 4.248 4.007 0.241 RESID 84 (A): C 180.330 180.330 179.554 0.776 RESID 84 (A): CA 54.730 54.730 55.562 -0.832 RESID 84 (A): CB 18.810 18.810 18.182 0.628 RESID 84 (A): H 8.169 8.169 8.153 0.016 RESID 85 (S): N 115.940 115.940 115.652 0.288 RESID 85 (S): HA 4.343 4.343 4.169 0.174 RESID 85 (S): C 173.900 173.900 176.612 -2.712 RESID 85 (S): CA 60.480 60.480 61.955 -1.475 RESID 85 (S): CB 63.200 63.200 62.634 0.566 RESID 85 (S): H 7.820 7.820 7.824 -0.004 RESID 86 (L): N 118.282 118.282 123.017 -4.735 RESID 86 (L): HA 4.225 4.225 4.015 0.210 RESID 86 (L): C 178.170 178.170 178.643 -0.473 RESID 86 (L): CA 54.610 54.610 57.639 -3.029 RESID 86 (L): CB 42.156 42.156 40.895 1.260 RESID 86 (L): H 7.568 7.568 7.832 -0.264 RESID 87 (K): N 121.521 121.521 120.009 1.512 RESID 87 (K): HA 4.028 4.028 3.873 0.155 RESID 87 (K): C 176.880 176.880 179.523 -2.643 RESID 87 (K): CA 59.176 59.176 60.278 -1.102 RESID 87 (K): CB 32.259 32.259 32.116 0.143 RESID 87 (K): H 7.125 7.125 8.374 -1.249 RESID 88 (D): N 117.605 117.605 120.438 -2.833 RESID 88 (D): HA 4.668 4.668 4.483 0.185 RESID 88 (D): C 175.600 175.600 178.415 -2.815 RESID 88 (D): CA 54.600 54.600 57.035 -2.435 RESID 88 (D): CB 40.867 40.867 40.821 0.046 RESID 88 (D): H 8.358 8.358 8.395 -0.037 RESID 89 (S): N 113.811 113.811 114.555 -0.744 RESID 89 (S): HA 4.237 4.237 4.309 -0.072 RESID 89 (S): C 176.040 176.040 173.886 2.154 RESID 89 (S): CA 58.260 58.260 59.972 -1.712 RESID 89 (S): CB 63.831 63.831 63.146 0.685 RESID 89 (S): H 7.561 7.561 7.932 -0.371 RESID 90 (K): N 125.490 125.490 116.445 9.045 RESID 90 (K): HA 4.105 4.105 3.908 0.197 RESID 90 (K): C 175.110 175.110 175.282 -0.172 RESID 90 (K): CA 55.080 55.080 57.392 -2.312 RESID 90 (K): CB 32.142 32.142 29.549 2.593 RESID 90 (K): H 8.723 8.723 7.753 0.970 RESID 91 (D): N 120.393 120.393 116.670 3.723 RESID 91 (D): HA 4.651 4.651 4.610 0.041 RESID 91 (D): C 176.100 176.100 176.620 -0.520 RESID 91 (D): CA 52.200 52.200 54.112 -1.912 RESID 91 (D): CB 40.700 40.700 42.287 -1.587 RESID 91 (D): H 7.924 7.924 7.598 0.326 RESID 92 (F): N 122.620 122.620 120.511 2.109 RESID 92 (F): HA 4.364 4.364 4.522 -0.158 RESID 92 (F): CA 60.200 60.200 59.295 0.905 RESID 92 (F): CB 39.800 39.800 40.974 -1.174 RESID 92 (F): H 7.823 7.823 8.404 -0.581 RESID 93 (D): N 117.970 117.970 121.824 -3.854 RESID 93 (D): HA 4.471 4.471 4.445 0.026 RESID 93 (D): C 179.160 179.160 178.074 1.086 RESID 93 (D): CA 57.860 57.860 58.221 -0.361 RESID 93 (D): CB 40.310 40.310 40.991 -0.681 RESID 93 (D): H 8.309 8.309 8.310 -0.001 RESID 94 (E): N 123.150 123.150 119.183 3.967 RESID 94 (E): HA 4.136 4.136 3.587 0.549 RESID 94 (E): C 178.700 178.700 178.577 0.123 RESID 94 (E): CA 59.340 59.340 59.047 0.293 RESID 94 (E): CB 29.860 29.860 29.269 0.591 RESID 94 (E): H 7.884 7.884 8.680 -0.796 RESID 95 (S): N 115.910 115.910 116.472 -0.562 RESID 95 (S): HA 4.326 4.326 3.993 0.333 RESID 95 (S): C 175.360 175.360 176.483 -1.123 RESID 95 (S): CA 62.500 62.500 61.173 1.327 RESID 95 (S): CB 62.230 62.230 62.831 -0.601 RESID 95 (S): H 8.181 8.181 7.566 0.615 RESID 96 (L): N 119.630 119.630 123.286 -3.656 RESID 96 (L): HA 3.900 3.900 3.924 -0.024 RESID 96 (L): C 178.170 178.170 178.135 0.035 RESID 96 (L): CA 58.330 58.330 57.877 0.453 RESID 96 (L): CB 41.550 41.550 41.540 0.010 RESID 96 (L): H 8.238 8.238 8.237 0.001 RESID 97 (K): N 120.131 120.131 118.157 1.974 RESID 97 (K): HA 4.063 4.063 3.909 0.154 RESID 97 (K): C 178.800 178.800 179.330 -0.530 RESID 97 (K): CA 59.460 59.460 60.165 -0.705 RESID 97 (K): CB 31.660 31.660 32.414 -0.754 RESID 97 (K): H 7.585 7.585 7.816 -0.231 RESID 98 (Y): N 117.727 117.727 117.936 -0.209 RESID 98 (Y): HA 4.060 4.060 4.351 -0.291 RESID 98 (Y): C 179.900 179.900 178.200 1.700 RESID 98 (Y): CA 63.130 63.130 58.636 4.494 RESID 98 (Y): CB 39.240 39.240 37.875 1.365 RESID 98 (Y): H 8.034 8.034 8.553 -0.519 RESID 99 (L): N 120.667 120.667 119.439 1.228 RESID 99 (L): HA 3.908 3.908 4.075 -0.167 RESID 99 (L): C 177.440 177.440 179.116 -1.676 RESID 99 (L): CA 58.560 58.560 56.433 2.127 RESID 99 (L): CB 42.040 42.040 40.694 1.345 RESID 99 (L): H 8.224 8.224 8.043 0.181 RESID 100 (D): N 119.480 119.480 122.105 -2.625 RESID 100 (D): HA 4.330 4.330 4.244 0.086 RESID 100 (D): C 179.770 179.770 177.723 2.047 RESID 100 (D): CA 57.530 57.530 58.196 -0.666 RESID 100 (D): CB 40.844 40.844 40.956 -0.112 RESID 100 (D): H 8.606 8.606 8.227 0.379 RESID 101 (D): N 120.060 120.060 120.210 -0.150 RESID 101 (D): HA 4.365 4.365 4.368 -0.003 RESID 101 (D): C 178.410 178.410 178.230 0.180 RESID 101 (D): CA 57.020 57.020 57.261 -0.241 RESID 101 (D): CB 40.340 40.340 41.087 -0.747 RESID 101 (D): H 8.459 8.459 8.019 0.440 RESID 102 (L): N 121.600 121.600 120.978 0.622 RESID 102 (L): HA 3.897 3.897 3.815 0.082 RESID 102 (L): C 178.890 178.890 178.033 0.857 RESID 102 (L): CA 57.238 57.238 57.781 -0.543 RESID 102 (L): CB 39.830 39.830 41.222 -1.392 RESID 102 (L): H 7.698 7.698 8.155 -0.457 RESID 103 (K): N 119.150 119.150 119.655 -0.505 RESID 103 (K): HA 3.601 3.601 3.720 -0.119 RESID 103 (K): C 177.630 177.630 178.719 -1.089 RESID 103 (K): CA 60.630 60.630 59.479 1.151 RESID 103 (K): CB 32.340 32.340 32.277 0.063 RESID 103 (K): H 8.128 8.128 8.125 0.003 RESID 104 (A): N 119.949 119.949 121.184 -1.235 RESID 104 (A): HA 4.211 4.211 4.051 0.160 RESID 104 (A): C 179.710 179.710 180.142 -0.432 RESID 104 (A): CA 55.120 55.120 54.830 0.290 RESID 104 (A): CB 17.844 17.844 18.309 -0.465 RESID 104 (A): H 8.119 8.119 7.852 0.267 RESID 105 (Q): N 119.420 119.420 118.294 1.126 RESID 105 (Q): HA 4.079 4.079 4.107 -0.028 RESID 105 (Q): C 179.850 179.850 178.758 1.092 RESID 105 (Q): CA 58.910 58.910 58.416 0.494 RESID 105 (Q): CB 27.850 27.850 28.422 -0.572 RESID 105 (Q): H 8.023 8.023 7.805 0.218 RESID 106 (F): N 119.920 119.920 115.937 3.983 RESID 106 (F): HA 4.340 4.340 4.407 -0.067 RESID 106 (F): C 178.010 178.010 176.628 1.382 RESID 106 (F): CA 57.330 57.330 58.139 -0.809 RESID 106 (F): CB 37.200 37.200 37.853 -0.653 RESID 106 (F): H 8.541 8.541 8.098 0.443 RESID 107 (Q): N 118.943 118.943 117.092 1.851 RESID 107 (Q): HA 4.094 4.094 4.257 -0.163 RESID 107 (Q): C 179.370 179.370 178.652 0.718 RESID 107 (Q): CA 59.270 59.270 57.852 1.418 RESID 107 (Q): CB 28.490 28.490 29.029 -0.539 RESID 107 (Q): H 8.753 8.753 7.557 1.196 RESID 108 (E): N 121.230 121.230 121.286 -0.056 RESID 108 (E): HA 4.141 4.141 4.170 -0.029 RESID 108 (E): C 179.460 179.460 178.595 0.865 RESID 108 (E): CA 59.100 59.100 58.447 0.652 RESID 108 (E): CB 29.220 29.220 29.527 -0.307 RESID 108 (E): H 8.183 8.183 7.953 0.230 RESID 109 (L): N 120.196 120.196 119.478 0.718 RESID 109 (L): HA 4.087 4.087 4.248 -0.161 RESID 109 (L): C 179.600 179.600 177.428 2.172 RESID 109 (L): CA 58.010 58.010 55.105 2.905 RESID 109 (L): CB 41.660 41.660 40.656 1.004 RESID 109 (L): H 7.988 7.988 7.799 0.189 RESID 110 (D): N 119.355 119.355 121.510 -2.155 RESID 110 (D): HA 4.594 4.594 4.301 0.293 RESID 110 (D): C 178.110 178.110 177.697 0.413 RESID 110 (D): CA 56.360 56.360 57.362 -1.002 RESID 110 (D): CB 40.220 40.220 40.795 -0.575 RESID 110 (D): H 7.962 7.962 7.862 0.100 RESID 111 (S): N 115.990 115.990 114.050 1.940 RESID 111 (S): HA 4.345 4.345 4.159 0.186 RESID 111 (S): C 175.640 175.640 175.491 0.149 RESID 111 (S): CA 60.490 60.490 60.530 -0.040 RESID 111 (S): CB 63.225 63.225 63.336 -0.111 RESID 111 (S): H 8.067 8.067 7.869 0.198 RESID 112 (K): N 120.764 120.764 119.289 1.475 RESID 112 (K): HA 4.314 4.314 4.242 0.072 RESID 112 (K): C 176.940 176.940 178.799 -1.859 RESID 112 (K): CA 56.927 56.927 57.829 -0.902 RESID 112 (K): CB 32.559 32.559 32.840 -0.281 RESID 112 (K): H 7.734 7.734 7.867 -0.133 RESID 113 (K): N 119.910 119.910 120.921 -1.011 RESID 113 (K): HA 4.247 4.247 4.261 -0.014 RESID 113 (K): C 176.870 176.870 178.863 -1.993 RESID 113 (K): CA 57.011 57.011 59.147 -2.136 RESID 113 (K): CB 32.518 32.518 31.703 0.815 RESID 113 (K): H 7.836 7.836 7.932 -0.096 RESID 114 (Q): N 120.303 120.303 117.546 2.757 RESID 114 (Q): HA 4.289 4.289 4.183 0.106 RESID 114 (Q): CA 56.330 56.330 57.026 -0.696 RESID 114 (Q): CB 29.180 29.180 28.889 0.291 RESID 114 (Q): H 8.333 8.333 7.556 0.777 RESID 115 (R): N 121.335 121.335 119.636 1.699 RESID 115 (R): HA 4.306 4.306 4.168 0.138 RESID 115 (R): CA 56.610 56.610 56.712 -0.102 RESID 115 (R): CB 30.640 30.640 30.721 -0.081 RESID 115 (R): H 8.347 8.347 7.612 0.735 RESID 116 (N): HA 4.785 4.785 4.497 0.288 RESID 116 (N): C 175.130 175.130 175.194 -0.064 RESID 116 (N): CA 53.100 53.100 55.233 -2.133 RESID 116 (N): CB 39.090 39.090 38.794 0.296 RESID 117 (N): N 118.260 118.260 113.919 4.341 RESID 117 (N): HA 4.711 4.711 4.840 -0.129 RESID 117 (N): C 175.610 175.610 174.672 0.938 RESID 117 (N): CA 53.230 53.230 52.615 0.615 RESID 117 (N): CB 38.729 38.729 39.994 -1.265 RESID 117 (N): H 8.428 8.428 7.958 0.470 RESID 118 (G): N 109.052 109.052 109.465 -0.413 RESID 118 (G): C 174.210 174.210 173.685 0.525 RESID 118 (G): CA 45.415 45.415 45.337 0.078 RESID 118 (G): H 8.486 8.486 8.707 -0.221 RESID 119 (S): N 115.711 115.711 115.181 0.530 RESID 119 (S): HA 4.450 4.450 4.309 0.141 RESID 119 (S): C 174.290 174.290 174.665 -0.375 RESID 119 (S): CA 58.450 58.450 58.563 -0.113 RESID 119 (S): CB 63.940 63.940 63.852 0.088 RESID 119 (S): H 8.027 8.027 7.884 0.143 RESID 120 (K): N 122.990 122.990 119.360 3.630 RESID 120 (K): HA 4.313 4.313 4.441 -0.128 RESID 120 (K): CA 56.070 56.070 56.162 -0.092 RESID 120 (K): CB 32.780 32.780 33.725 -0.945 RESID 120 (K): H 8.446 8.446 8.490 -0.044 RESID 121 (D): N 121.190 121.190 116.567 4.623 RESID 121 (D): HA 4.594 4.594 4.629 -0.035 RESID 121 (D): CA 54.800 54.800 52.496 2.304 RESID 121 (D): CB 41.770 41.770 43.029 -1.259 RESID 121 (D): H 8.194 8.194 7.518 0.676 RESID 122 (H): HA 4.839 4.839 5.175 -0.336 RESID 122 (H): C 175.170 175.170 175.043 0.127 RESID 122 (H): CA 56.490 56.490 55.257 1.233 RESID 122 (H): CB 28.010 28.010 32.931 -4.921 RESID 123 (G): N 109.174 109.174 107.361 1.813 RESID 123 (G): C 175.700 175.700 174.625 1.075 RESID 123 (G): CA 47.260 47.260 45.715 1.545 RESID 123 (G): H 8.617 8.617 8.705 -0.088 RESID 124 (D): N 120.900 120.900 124.517 -3.617 RESID 124 (D): HA 4.435 4.435 4.332 0.103 RESID 124 (D): C 176.890 176.890 177.733 -0.843 RESID 124 (D): CA 56.900 56.900 57.111 -0.211 RESID 124 (D): CB 40.170 40.170 40.662 -0.492 RESID 124 (D): H 8.704 8.704 8.329 0.376 RESID 125 (G): N 109.476 109.476 107.819 1.657 RESID 125 (G): C 174.840 174.840 176.212 -1.372 RESID 125 (G): CA 47.150 47.150 47.406 -0.256 RESID 125 (G): H 8.436 8.436 8.792 -0.356 RESID 126 (I): N 121.826 121.826 118.647 3.179 RESID 126 (I): HA 3.657 3.657 4.036 -0.379 RESID 126 (I): C 179.600 179.600 177.249 2.351 RESID 126 (I): CA 66.200 66.200 63.366 2.834 RESID 126 (I): CB 38.080 38.080 37.512 0.568 RESID 126 (I): H 8.469 8.469 7.448 1.021 RESID 127 (L): N 119.710 119.710 122.396 -2.686 RESID 127 (L): HA 4.228 4.228 4.028 0.200 RESID 127 (L): C 180.380 180.380 178.779 1.601 RESID 127 (L): CA 58.290 58.290 58.062 0.228 RESID 127 (L): CB 41.900 41.900 41.985 -0.085 RESID 127 (L): H 7.955 7.955 8.292 -0.337 RESID 128 (L): N 119.500 119.500 120.883 -1.383 RESID 128 (L): HA 4.222 4.222 4.002 0.220 RESID 128 (L): C 176.100 176.100 178.569 -2.469 RESID 128 (L): CA 57.840 57.840 58.068 -0.228 RESID 128 (L): CB 42.300 42.300 41.401 0.899 RESID 128 (L): H 7.482 7.482 8.337 -0.855 RESID 129 (I): N 121.176 121.176 119.209 1.967 RESID 129 (I): HA 3.440 3.440 3.528 -0.088 RESID 129 (I): C 177.590 177.590 177.810 -0.220 RESID 129 (I): CA 66.530 66.530 65.839 0.691 RESID 129 (I): CB 38.090 38.090 37.460 0.630 RESID 129 (I): H 8.238 8.238 7.905 0.333 RESID 130 (D): N 120.580 120.580 120.715 -0.135 RESID 130 (D): HA 4.561 4.561 4.294 0.267 RESID 130 (D): C 180.380 180.380 178.334 2.046 RESID 130 (D): CA 58.010 58.010 57.805 0.205 RESID 130 (D): CB 39.800 39.800 40.734 -0.934 RESID 130 (D): H 9.175 9.175 8.612 0.563 RESID 131 (S): N 117.055 117.055 116.092 0.963 RESID 131 (S): HA 4.350 4.350 4.201 0.149 RESID 131 (S): CA 61.610 61.610 62.247 -0.637 RESID 131 (S): CB 62.670 62.670 62.987 -0.317 RESID 131 (S): H 8.147 8.147 8.113 0.034 RESID 132 (E): N 125.100 125.100 122.053 3.047 RESID 132 (E): HA 4.076 4.076 4.084 -0.008 RESID 132 (E): C 178.170 178.170 179.264 -1.094 RESID 132 (E): CA 58.250 58.250 59.178 -0.928 RESID 132 (E): CB 29.240 29.240 29.386 -0.146 RESID 132 (E): H 7.992 7.992 8.252 -0.260 RESID 133 (I): N 126.599 126.599 120.704 5.895 RESID 133 (I): HA 3.418 3.418 3.686 -0.268 RESID 133 (I): C 177.100 177.100 178.053 -0.953 RESID 133 (I): CA 66.950 66.950 63.390 3.560 RESID 133 (I): CB 38.390 38.390 36.450 1.940 RESID 133 (I): H 9.336 9.336 8.516 0.820 RESID 134 (A): N 120.800 120.800 123.140 -2.340 RESID 134 (A): HA 4.192 4.192 3.964 0.228 RESID 134 (A): C 180.640 180.640 179.259 1.381 RESID 134 (A): CA 55.400 55.400 55.750 -0.350 RESID 134 (A): CB 17.460 17.460 18.289 -0.829 RESID 134 (A): H 7.846 7.846 8.586 -0.740 RESID 135 (R): N 118.650 118.650 118.707 -0.057 RESID 135 (R): HA 3.970 3.970 4.043 -0.073 RESID 135 (R): C 178.830 178.830 178.751 0.079 RESID 135 (R): CA 59.460 59.460 59.714 -0.254 RESID 135 (R): CB 31.040 31.040 30.315 0.725 RESID 135 (R): H 7.906 7.906 8.179 -0.273 RESID 136 (T): N 117.218 117.218 116.469 0.749 RESID 136 (T): HA 3.688 3.688 4.256 -0.568 RESID 136 (T): C 176.190 176.190 176.533 -0.343 RESID 136 (T): CA 67.480 67.480 67.643 -0.163 RESID 136 (T): CB 67.920 67.920 68.715 -0.795 RESID 136 (T): H 8.228 8.228 8.484 -0.256 RESID 137 (Y): N 121.070 121.070 122.900 -1.830 RESID 137 (Y): HA 4.060 4.060 4.336 -0.276 RESID 137 (Y): C 178.380 178.380 177.623 0.757 RESID 137 (Y): CA 62.860 62.860 60.819 2.041 RESID 137 (Y): CB 37.870 37.870 38.325 -0.455 RESID 137 (Y): H 8.485 8.485 8.787 -0.302 RESID 138 (L): N 119.140 119.140 121.490 -2.350 RESID 138 (L): HA 4.030 4.030 3.985 0.045 RESID 138 (L): CA 57.520 57.520 57.909 -0.389 RESID 138 (L): CB 41.950 41.950 41.797 0.153 RESID 138 (L): H 7.524 7.524 8.153 -0.629 RESID 139 (L): N 119.980 119.980 118.584 1.396 RESID 139 (L): HA 3.967 3.967 4.090 -0.123 RESID 139 (L): CA 57.310 57.310 55.890 1.420 RESID 139 (L): CB 41.490 41.490 42.361 -0.871 RESID 139 (L): H 7.608 7.608 8.180 -0.572 RESID 140 (K): N 118.940 118.940 118.262 0.678 RESID 140 (K): HA 3.691 3.691 3.440 0.251 RESID 140 (K): CA 58.660 58.660 56.636 2.024 RESID 140 (K): CB 32.590 32.590 30.677 1.913 RESID 140 (K): H 7.858 7.858 8.081 -0.223 RESID 141 (N): N 116.896 116.896 116.207 0.689 RESID 141 (N): HA 4.551 4.551 4.041 0.510 RESID 141 (N): CA 54.600 54.600 55.191 -0.591 RESID 141 (N): CB 38.550 38.550 37.892 0.658 RESID 141 (N): H 8.011 8.011 6.935 1.076 RESID 142 (D): N 120.270 120.270 118.384 1.886 RESID 142 (D): HA 4.562 4.562 4.434 0.128 RESID 142 (D): CA 55.800 55.800 56.086 -0.286 RESID 142 (D): CB 40.920 40.920 41.231 -0.311 RESID 142 (D): H 8.012 8.012 7.672 0.340 RESID 143 (L): N 120.828 120.828 119.167 1.661 RESID 143 (L): HA 4.290 4.290 4.547 -0.257 RESID 143 (L): CA 56.490 56.490 54.489 2.001 RESID 143 (L): CB 42.370 42.370 43.738 -1.368 RESID 143 (L): H 7.844 7.844 7.614 0.230 RESID 144 (V): N 119.340 119.340 124.712 -5.372 RESID 144 (V): HA 3.958 3.958 3.848 0.110 RESID 144 (V): CA 63.680 63.680 63.406 0.274 RESID 144 (V): CB 32.170 32.170 31.875 0.295 RESID 144 (V): H 7.870 7.870 8.697 -0.827 RESID 145 (K): N 119.706 119.706 127.647 -7.941 RESID 145 (K): HA 4.219 4.219 4.108 0.111 RESID 145 (K): CA 57.090 57.090 56.141 0.949 RESID 145 (K): CB 33.040 33.040 30.118 2.922 RESID 145 (K): H 8.029 8.029 8.910 -0.881 RESID 146 (A): N 123.501 123.501 124.692 -1.191 RESID 146 (A): HA 4.238 4.238 4.299 -0.061 RESID 146 (A): CA 53.170 53.170 52.037 1.133 RESID 146 (A): CB 18.860 18.860 17.700 1.160 RESID 146 (A): H 8.113 8.113 8.341 -0.228 RESID 147 (R): N 119.440 119.440 120.272 -0.832 RESID 147 (R): CA 56.950 56.950 57.487 -0.537 RESID 147 (R): CB 31.590 31.590 30.678 0.912 RESID 147 (R): H 8.148 8.148 8.271 -0.123 RESID 148 (D): N 120.550 120.550 115.598 4.952 RESID 148 (D): HA 4.560 4.560 4.726 -0.166 RESID 148 (D): CA 54.780 54.780 53.053 1.726 RESID 148 (D): CB 40.880 40.880 43.218 -2.338 RESID 148 (D): H 8.241 8.241 7.474 0.767 RESID 149 (L): N 121.270 121.270 120.209 1.061 RESID 149 (L): HA 4.234 4.234 4.581 -0.347 RESID 149 (L): CA 55.280 55.280 54.611 0.669 RESID 149 (L): CB 42.004 42.004 43.164 -1.160 RESID 149 (L): H 7.975 7.975 8.277 -0.302 RESID 150 (L): N 119.970 119.970 123.112 -3.142 RESID 150 (L): CA 55.500 55.500 57.859 -2.359 RESID 150 (L): CB 42.430 42.430 41.950 0.480 RESID 150 (L): H 7.882 7.882 8.562 -0.680 RESID 151 (D): N 120.490 120.490 118.007 2.483 RESID 151 (D): HA 4.221 4.221 4.440 -0.219 RESID 151 (D): CA 55.020 55.020 56.582 -1.562 RESID 151 (D): CB 41.400 41.400 41.074 0.326 RESID 151 (D): H 8.125 8.125 8.560 -0.435 RESID 152 (D): N 120.280 120.280 117.541 2.739 RESID 152 (D): HA 4.563 4.563 4.524 0.039 RESID 152 (D): CA 54.500 54.500 55.819 -1.319 RESID 152 (D): CB 41.050 41.050 41.711 -0.661 RESID 152 (D): H 8.178 8.178 8.007 0.171 RESID 153 (L): N 121.736 121.736 117.373 4.363 RESID 153 (L): HA 4.241 4.241 4.431 -0.190 RESID 153 (L): CA 56.050 56.050 55.984 0.066 RESID 153 (L): CB 42.040 42.040 44.352 -2.312 RESID 153 (L): H 8.126 8.126 8.172 -0.046 RESID 155 (K): N 120.974 120.974 121.213 -0.239 RESID 155 (K): HA 4.309 4.309 4.367 -0.058 RESID 155 (K): CA 56.100 56.100 56.562 -0.463 RESID 155 (K): CB 32.930 32.930 32.650 0.280 RESID 155 (K): H 7.969 7.969 8.427 -0.458 RESID 156 (T): N 114.520 114.520 112.232 2.288 RESID 156 (T): HA 4.290 4.290 4.491 -0.201 RESID 156 (T): CA 62.300 62.300 61.271 1.029 RESID 156 (T): CB 69.670 69.670 69.932 -0.262 RESID 156 (T): H 8.076 8.076 8.067 0.009 RESID 157 (L): N 120.050 120.050 121.755 -1.705 RESID 157 (L): HA 4.181 4.181 5.104 -0.923 RESID 157 (L): CA 56.820 56.820 54.747 2.073 RESID 157 (L): CB 43.300 43.300 44.777 -1.477 RESID 157 (L): H 8.304 8.304 8.930 -0.626 RESID 158 (D): N 124.410 124.410 121.733 2.677 RESID 158 (D): HA 4.511 4.511 4.930 -0.419 RESID 158 (D): CA 54.680 54.680 53.607 1.073 RESID 158 (D): CB 40.695 40.695 43.407 -2.712 RESID 158 (D): H 7.975 7.975 8.520 -0.545 RESID 159 (K): N 128.070 128.070 121.504 6.566 RESID 159 (K): HA 4.317 4.317 4.155 0.162 RESID 159 (K): CA 56.140 56.140 57.227 -1.087 RESID 159 (K): CB 32.780 32.780 32.486 0.294 RESID 159 (K): H 7.965 7.965 8.513 -0.548 N HA C CA CB H RESID 3 (N): 2.361 0.094 0.895 -0.647 0.329 0.562 RESID 4 (N): -4.616 0.048 -0.391 1.333 -1.321 0.064 RESID 5 (H): -2.102 0.389 -0.977 -2.322 -0.112 -0.123 RESID 6 (E): 1.850 0.059 -0.920 -1.103 0.506 -0.428 RESID 7 (I): -1.624 -0.074 -1.168 -0.320 -0.024 0.710 RESID 8 (D): -0.718 -0.071 0.398 -0.772 -0.288 -0.371 RESID 9 (T): -0.328 -0.133 0.023 -0.352 -0.060 -0.100 RESID 10 (I): 1.059 0.181 2.433 -2.169 0.358 0.215 RESID 11 (L): -2.288 0.304 -0.272 -0.416 0.836 -0.193 RESID 12 (S): -0.696 -0.068 0.275 -0.380 -0.419 -0.231 RESID 13 (T): -2.419 -0.046 0.066 -0.252 0.246 -0.212 RESID 14 (L): -1.645 0.350 -1.039 -0.500 0.799 -0.960 RESID 15 (R): 1.932 -1.543 -0.529 -0.121 -0.258 0.308 RESID 16 (M): -3.192 -0.125 0.075 -0.714 -0.733 -0.771 RESID 17 (E): 0.456 0.029 -0.784 -0.951 1.393 -1.053 RESID 18 (A): 1.215 0.164 -0.435 -0.682 1.458 -0.278 RESID 19 (D): 1.120 -0.037 ----- 0.534 1.219 0.691 RESID 20 (P): ----- -0.609 0.822 -0.422 0.160 ----- RESID 21 (S): 0.495 -0.005 0.318 0.076 -0.360 0.040 RESID 22 (L): -0.968 0.468 0.890 -1.091 1.607 0.605 RESID 23 (H): 2.522 0.215 ----- -0.340 1.051 0.195 RESID 24 (P): ----- 0.012 0.700 0.433 0.166 ----- RESID 25 (L): -4.713 -0.399 -1.839 -0.635 -0.757 0.059 RESID 26 (F): -3.520 -0.942 0.376 1.279 0.380 -1.329 RESID 27 (E): -0.785 0.021 -0.174 -1.222 0.149 -1.302 RESID 28 (Q): 0.227 -0.630 -1.084 -0.290 -2.149 -0.704 RESID 29 (F): -4.440 0.241 0.226 -5.160 -1.780 -0.075 RESID 30 (E): -4.488 -0.105 -0.466 -0.606 0.596 -1.437 RESID 31 (K): -1.394 0.153 -0.254 -0.366 0.671 -0.195 RESID 32 (F): -1.678 0.491 0.288 -2.957 -0.183 0.631 RESID 33 (Y): -2.101 0.280 0.424 0.112 0.357 -0.195 RESID 34 (E): 2.957 -0.121 -0.080 0.352 -0.580 -0.157 RESID 35 (E): -2.018 -0.086 -0.660 0.681 0.842 0.240 RESID 36 (K): 2.683 -0.297 -0.574 -0.690 4.027 0.011 RESID 37 (L): -0.303 0.332 0.290 -1.940 -0.262 -0.112 RESID 38 (W): -1.608 0.357 0.465 -1.565 1.873 -0.598 RESID 39 (F): 4.632 0.095 0.698 1.107 0.483 1.297 RESID 40 (Q): 3.961 -0.225 -0.010 1.928 -1.741 0.751 RESID 41 (L): -3.418 0.274 -0.236 -0.167 0.071 -0.085 RESID 42 (S): 0.821 0.174 -1.227 -0.806 -0.188 0.349 RESID 43 (E): 2.256 0.061 -1.647 0.388 0.360 -0.692 RESID 44 (S): 1.064 0.050 -0.028 1.137 0.059 -0.328 RESID 45 (L): 0.770 -0.130 0.541 0.488 -1.253 0.547 RESID 46 (T): 3.128 -0.037 -1.476 0.459 0.489 0.486 RESID 47 (K): -3.483 0.032 0.224 -0.192 0.043 -0.864 RESID 48 (F): -2.567 -0.216 0.635 3.803 1.614 0.072 RESID 49 (F): -1.218 0.010 -1.729 2.208 -0.235 1.288 RESID 50 (D): -2.854 0.636 -1.386 -1.559 0.345 -0.217 RESID 51 (D): 2.888 -0.017 1.857 -0.173 1.386 -0.629 RESID 52 (A): 12.496 0.130 1.533 1.865 2.014 0.995 RESID 53 (K): -2.061 0.061 1.813 -0.760 -0.139 0.817 RESID 54 (S): 2.105 -1.123 0.842 0.585 -0.459 0.098 RESID 55 (T): -3.138 -0.368 ----- 2.287 0.047 -0.876 RESID 56 (P): ----- 0.367 -1.524 -0.053 0.384 ----- RESID 57 (L): -2.015 0.554 -1.791 -3.131 3.642 -0.166 RESID 58 (R): -1.604 -0.274 -2.054 3.242 1.131 -0.734 RESID 59 (L): -0.670 0.077 -0.102 -0.356 -0.198 0.514 RESID 60 (R): -0.985 0.227 0.987 0.236 0.681 0.575 RESID 61 (L): 0.709 -0.087 1.502 0.129 0.410 0.190 RESID 62 (Y): 3.102 -0.167 -1.200 0.947 0.120 0.803 RESID 63 (D): 1.325 0.403 1.205 1.282 0.640 1.190 RESID 64 (N): -3.053 -0.066 -1.161 0.495 -1.038 -0.068 RESID 65 (F): -4.355 0.168 -1.979 -2.497 0.874 -0.373 RESID 66 (V): -2.880 0.310 -0.905 -0.355 -1.233 -0.814 RESID 67 (S): -6.348 0.670 -1.156 -0.106 0.541 -0.252 RESID 68 (K): -2.400 0.069 0.704 -1.230 -1.600 -0.414 RESID 69 (F): 0.553 0.178 0.266 0.945 0.139 -0.102 RESID 70 (Y): -1.767 -0.257 -3.745 -1.457 -0.552 -0.558 RESID 71 (D): -1.993 -0.357 -1.060 -2.903 -0.674 -0.453 RESID 72 (K): -1.337 -0.119 -0.472 -1.871 0.897 0.042 RESID 73 (I): -1.767 -0.043 -0.186 -0.216 -1.077 -0.432 RESID 74 (N): 2.560 -0.107 0.124 1.049 0.768 -0.157 RESID 75 (Q): -0.054 0.125 -0.986 0.191 0.718 -0.002 RESID 76 (L): -1.004 -0.061 1.258 0.310 -1.000 0.018 RESID 77 (S): -0.583 0.250 -3.127 0.629 -0.267 -0.147 RESID 78 (V): -3.514 -0.629 -0.349 0.757 -0.114 -0.701 RESID 79 (V): 0.203 -0.358 -0.325 1.162 1.194 -0.490 RESID 80 (K): -2.322 0.011 1.005 0.813 -0.296 -0.241 RESID 81 (Y): 2.058 -0.366 0.877 -2.856 -1.838 0.619 RESID 82 (L): 0.780 -0.869 -0.572 0.314 -2.305 0.346 RESID 83 (L): -0.299 -0.035 -0.712 0.423 -1.393 0.218 RESID 84 (A): -1.397 0.241 0.776 -0.832 0.628 0.016 RESID 85 (S): 0.288 0.174 -2.712 -1.475 0.566 -0.004 RESID 86 (L): -4.735 0.210 -0.473 -3.029 1.260 -0.264 RESID 87 (K): 1.512 0.155 -2.643 -1.102 0.143 -1.249 RESID 88 (D): -2.833 0.185 -2.815 -2.435 0.046 -0.037 RESID 89 (S): -0.744 -0.072 2.154 -1.712 0.685 -0.371 RESID 90 (K): 9.045 0.197 -0.172 -2.312 2.593 0.970 RESID 91 (D): 3.723 0.041 -0.520 -1.912 -1.587 0.326 RESID 92 (F): 2.109 -0.158 ----- 0.905 -1.174 -0.581 RESID 93 (D): -3.854 0.026 1.086 -0.361 -0.681 -0.001 RESID 94 (E): 3.967 0.549 0.123 0.293 0.591 -0.796 RESID 95 (S): -0.562 0.333 -1.123 1.327 -0.601 0.615 RESID 96 (L): -3.656 -0.024 0.035 0.453 0.010 0.001 RESID 97 (K): 1.974 0.154 -0.530 -0.705 -0.754 -0.231 RESID 98 (Y): -0.209 -0.291 1.700 4.494 1.365 -0.519 RESID 99 (L): 1.228 -0.167 -1.676 2.127 1.345 0.181 RESID 100 (D): -2.625 0.086 2.047 -0.666 -0.112 0.379 RESID 101 (D): -0.150 -0.003 0.180 -0.241 -0.747 0.440 RESID 102 (L): 0.622 0.082 0.857 -0.543 -1.392 -0.457 RESID 103 (K): -0.505 -0.119 -1.089 1.151 0.063 0.003 RESID 104 (A): -1.235 0.160 -0.432 0.290 -0.465 0.267 RESID 105 (Q): 1.126 -0.028 1.092 0.494 -0.572 0.218 RESID 106 (F): 3.983 -0.067 1.382 -0.809 -0.653 0.443 RESID 107 (Q): 1.851 -0.163 0.718 1.418 -0.539 1.196 RESID 108 (E): -0.056 -0.029 0.865 0.652 -0.307 0.230 RESID 109 (L): 0.718 -0.161 2.172 2.905 1.004 0.189 RESID 110 (D): -2.155 0.293 0.413 -1.002 -0.575 0.100 RESID 111 (S): 1.940 0.186 0.149 -0.040 -0.111 0.198 RESID 112 (K): 1.475 0.072 -1.859 -0.902 -0.281 -0.133 RESID 113 (K): -1.011 -0.014 -1.993 -2.136 0.815 -0.096 RESID 114 (Q): 2.757 0.106 ----- -0.696 0.291 0.777 RESID 115 (R): 1.699 0.138 ----- -0.102 -0.081 0.735 RESID 116 (N): ----- 0.288 -0.064 -2.133 0.296 ----- RESID 117 (N): 4.341 -0.129 0.938 0.615 -1.265 0.470 RESID 118 (G): -0.413 ----- 0.525 0.078 ----- -0.221 RESID 119 (S): 0.530 0.141 -0.375 -0.113 0.088 0.143 RESID 120 (K): 3.630 -0.128 ----- -0.092 -0.945 -0.044 RESID 121 (D): 4.623 -0.035 ----- 2.304 -1.259 0.676 RESID 122 (H): ----- -0.336 0.127 1.233 -4.921 ----- RESID 123 (G): 1.813 ----- 1.075 1.545 ----- -0.088 RESID 124 (D): -3.617 0.103 -0.843 -0.211 -0.492 0.376 RESID 125 (G): 1.657 ----- -1.372 -0.256 ----- -0.356 RESID 126 (I): 3.179 -0.379 2.351 2.834 0.568 1.021 RESID 127 (L): -2.686 0.200 1.601 0.228 -0.085 -0.337 RESID 128 (L): -1.383 0.220 -2.469 -0.228 0.899 -0.855 RESID 129 (I): 1.967 -0.088 -0.220 0.691 0.630 0.333 RESID 130 (D): -0.135 0.267 2.046 0.205 -0.934 0.563 RESID 131 (S): 0.963 0.149 ----- -0.637 -0.317 0.034 RESID 132 (E): 3.047 -0.008 -1.094 -0.928 -0.146 -0.260 RESID 133 (I): 5.895 -0.268 -0.953 3.560 1.940 0.820 RESID 134 (A): -2.340 0.228 1.381 -0.350 -0.829 -0.740 RESID 135 (R): -0.057 -0.073 0.079 -0.254 0.725 -0.273 RESID 136 (T): 0.749 -0.568 -0.343 -0.163 -0.795 -0.256 RESID 137 (Y): -1.830 -0.276 0.757 2.041 -0.455 -0.302 RESID 138 (L): -2.350 0.045 ----- -0.389 0.153 -0.629 RESID 139 (L): 1.396 -0.123 ----- 1.420 -0.871 -0.572 RESID 140 (K): 0.678 0.251 ----- 2.024 1.913 -0.223 RESID 141 (N): 0.689 0.510 ----- -0.591 0.658 1.076 RESID 142 (D): 1.886 0.128 ----- -0.286 -0.311 0.340 RESID 143 (L): 1.661 -0.257 ----- 2.001 -1.368 0.230 RESID 144 (V): -5.372 0.110 ----- 0.274 0.295 -0.827 RESID 145 (K): -7.941 0.111 ----- 0.949 2.922 -0.881 RESID 146 (A): -1.191 -0.061 ----- 1.133 1.160 -0.228 RESID 147 (R): -0.832 ----- ----- -0.537 0.912 -0.123 RESID 148 (D): 4.952 -0.166 ----- 1.726 -2.338 0.767 RESID 149 (L): 1.061 -0.347 ----- 0.669 -1.160 -0.302 RESID 150 (L): -3.142 ----- ----- -2.359 0.480 -0.680 RESID 151 (D): 2.483 -0.219 ----- -1.562 0.326 -0.435 RESID 152 (D): 2.739 0.039 ----- -1.319 -0.661 0.171 RESID 153 (L): 4.363 -0.190 ----- 0.066 -2.312 -0.046 RESID 155 (K): -0.239 -0.058 ----- -0.463 0.280 -0.458 RESID 156 (T): 2.288 -0.201 ----- 1.029 -0.262 0.009 RESID 157 (L): -1.705 -0.923 ----- 2.073 -1.477 -0.626 RESID 158 (D): 2.677 -0.419 ----- 1.073 -2.712 -0.545 RESID 159 (K): 6.566 0.162 ----- -1.087 0.294 -0.548 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 152 Average Difference: -0.025 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 157 Average Difference: 0.010 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 127 Average Difference: 0.134 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 157 Average Difference: 0.043 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 154 Average Difference: -0.013 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 152 Average Difference: 0.044 +/- 0.553 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 120.233 0.627 RESID 2 (F): HA 4.669 4.669 4.451 0.218 RESID 2 (F): C 175.375 175.375 175.773 -0.398 RESID 2 (F): CA 57.420 57.420 59.491 -2.071 RESID 2 (F): CB 39.560 39.560 39.796 -0.236 RESID 2 (F): H 8.310 8.310 8.766 -0.456 RESID 3 (N): N 120.218 120.218 119.068 1.150 RESID 3 (N): HA 4.660 4.660 4.660 0.000 RESID 3 (N): C 174.878 174.878 174.424 0.454 RESID 3 (N): CA 53.830 53.830 54.543 -0.713 RESID 3 (N): CB 39.494 39.494 39.673 -0.179 RESID 3 (N): H 8.600 8.600 8.217 0.383 RESID 4 (N): N 119.180 119.180 120.353 -1.173 RESID 4 (N): HA 4.661 4.661 4.858 -0.197 RESID 4 (N): C 175.395 175.395 174.492 0.903 RESID 4 (N): CA 54.060 54.060 52.315 1.745 RESID 4 (N): CB 38.590 38.590 40.567 -1.977 RESID 4 (N): H 8.509 8.509 8.268 0.241 RESID 5 (H): N 119.307 119.307 121.793 -2.486 RESID 5 (H): HA 4.605 4.605 4.230 0.375 RESID 5 (H): C 176.254 176.254 176.478 -0.224 RESID 5 (H): CA 57.540 57.540 60.425 -2.885 RESID 5 (H): CB 29.730 29.730 30.338 -0.608 RESID 5 (H): H 8.463 8.463 8.951 -0.488 RESID 6 (E): N 121.109 121.109 118.367 2.742 RESID 6 (E): HA 4.203 4.203 3.950 0.253 RESID 6 (E): C 178.146 178.146 178.875 -0.729 RESID 6 (E): CA 58.250 58.250 59.340 -1.090 RESID 6 (E): CB 29.800 29.800 29.333 0.467 RESID 6 (E): H 8.416 8.416 8.945 -0.529 RESID 7 (I): N 119.745 119.745 119.856 -0.111 RESID 7 (I): HA 3.883 3.883 3.758 0.125 RESID 7 (I): C 176.770 176.770 177.995 -1.225 RESID 7 (I): CA 62.600 62.600 63.286 -0.687 RESID 7 (I): CB 37.050 37.050 36.765 0.285 RESID 7 (I): H 8.218 8.218 7.433 0.785 RESID 8 (D): N 120.081 120.081 120.403 -0.322 RESID 8 (D): HA 4.333 4.333 4.241 0.092 RESID 8 (D): C 178.870 178.870 178.195 0.675 RESID 8 (D): CA 57.170 57.170 57.815 -0.645 RESID 8 (D): CB 40.700 40.700 40.879 -0.179 RESID 8 (D): H 8.415 8.415 8.518 -0.103 RESID 9 (T): N 115.764 115.764 115.422 0.342 RESID 9 (T): HA 4.035 4.035 3.969 0.066 RESID 9 (T): C 176.620 176.620 176.490 0.130 RESID 9 (T): CA 65.760 65.760 66.382 -0.622 RESID 9 (T): CB 68.760 68.760 68.532 0.228 RESID 9 (T): H 8.026 8.026 7.890 0.136 RESID 10 (I): N 123.792 123.792 122.596 1.196 RESID 10 (I): HA 3.836 3.836 3.556 0.280 RESID 10 (I): C 179.750 179.750 177.065 2.685 RESID 10 (I): CA 63.730 63.730 65.795 -2.065 RESID 10 (I): CB 38.240 38.240 37.915 0.325 RESID 10 (I): H 7.977 7.977 8.350 -0.373 RESID 11 (L): N 117.855 117.855 120.174 -2.319 RESID 11 (L): HA 3.979 3.979 3.439 0.540 RESID 11 (L): C 178.950 178.950 178.352 0.598 RESID 11 (L): CA 57.840 57.840 57.971 -0.131 RESID 11 (L): CB 41.360 41.360 41.498 -0.138 RESID 11 (L): H 8.301 8.301 8.329 -0.028 RESID 12 (S): N 114.650 114.650 115.082 -0.432 RESID 12 (S): HA 3.935 3.935 4.068 -0.133 RESID 12 (S): C 176.870 176.870 176.577 0.293 RESID 12 (S): CA 62.000 62.000 62.406 -0.406 RESID 12 (S): CB 62.290 62.290 62.791 -0.501 RESID 12 (S): H 8.304 8.304 7.988 0.316 RESID 13 (T): N 117.362 117.362 119.904 -2.542 RESID 13 (T): HA 3.907 3.907 3.982 -0.075 RESID 13 (T): C 176.600 176.600 176.059 0.541 RESID 13 (T): CA 66.290 66.290 66.238 0.052 RESID 13 (T): CB 68.950 68.950 68.463 0.487 RESID 13 (T): H 7.881 7.881 8.105 -0.224 RESID 14 (L): N 120.121 120.121 121.899 -1.778 RESID 14 (L): HA 4.216 4.216 3.813 0.403 RESID 14 (L): C 177.610 177.610 178.699 -1.089 RESID 14 (L): CA 57.620 57.620 58.529 -0.909 RESID 14 (L): CB 41.830 41.830 41.049 0.781 RESID 14 (L): H 7.537 7.537 8.510 -0.973 RESID 15 (R): N 119.710 119.710 118.876 0.834 RESID 15 (R): HA 2.303 2.303 3.824 -1.521 RESID 15 (R): C 177.650 177.650 177.780 -0.130 RESID 15 (R): CA 59.050 59.050 58.840 0.209 RESID 15 (R): CB 29.780 29.780 30.367 -0.587 RESID 15 (R): H 8.026 8.026 7.885 0.141 RESID 16 (M): N 113.235 113.235 116.007 -2.772 RESID 16 (M): HA 4.083 4.083 4.277 -0.194 RESID 16 (M): C 177.880 177.880 177.848 0.032 RESID 16 (M): CA 57.670 57.670 58.028 -0.358 RESID 16 (M): CB 32.250 32.250 32.742 -0.492 RESID 16 (M): H 7.189 7.189 7.953 -0.764 RESID 17 (E): N 116.908 116.908 118.602 -1.694 RESID 17 (E): HA 4.289 4.289 4.305 -0.016 RESID 17 (E): C 176.330 176.330 177.251 -0.921 RESID 17 (E): CA 56.400 56.400 57.609 -1.210 RESID 17 (E): CB 31.660 31.660 30.361 1.299 RESID 17 (E): H 7.148 7.148 8.261 -1.113 RESID 18 (A): N 122.694 122.694 122.450 0.244 RESID 18 (A): HA 4.318 4.318 4.362 -0.044 RESID 18 (A): C 176.850 176.850 177.018 -0.168 RESID 18 (A): CA 51.490 51.490 51.871 -0.381 RESID 18 (A): CB 21.132 21.132 20.004 1.128 RESID 18 (A): H 7.531 7.531 7.851 -0.320 RESID 19 (D): N 123.564 123.564 120.340 3.224 RESID 19 (D): HA 4.662 4.662 4.745 -0.083 RESID 19 (D): CA 53.170 53.170 52.261 0.909 RESID 19 (D): CB 43.650 43.650 42.213 1.437 RESID 19 (D): H 8.728 8.728 8.532 0.196 RESID 20 (P): HA 2.507 2.507 3.024 -0.517 RESID 20 (P): C 178.873 178.873 178.140 0.733 RESID 20 (P): CA 64.314 64.314 64.767 -0.453 RESID 20 (P): CB 31.850 31.850 31.687 0.163 RESID 21 (S): N 115.315 115.315 113.818 1.497 RESID 21 (S): HA 4.132 4.132 4.136 -0.004 RESID 21 (S): C 176.140 176.140 175.924 0.216 RESID 21 (S): CA 61.561 61.561 61.105 0.456 RESID 21 (S): CB 62.602 62.602 62.899 -0.297 RESID 21 (S): H 8.673 8.673 8.256 0.417 RESID 22 (L): N 118.660 118.660 119.423 -0.763 RESID 22 (L): HA 4.592 4.592 4.044 0.548 RESID 22 (L): C 178.530 178.530 177.825 0.705 RESID 22 (L): CA 54.410 54.410 55.977 -1.567 RESID 22 (L): CB 42.960 42.960 42.013 0.947 RESID 22 (L): H 8.408 8.408 7.601 0.807 RESID 23 (H): N 121.418 121.418 117.551 3.867 RESID 23 (H): HA 4.571 4.571 4.382 0.189 RESID 23 (H): CA 61.010 61.010 60.118 0.892 RESID 23 (H): CB 28.960 28.960 27.941 1.020 RESID 23 (H): H 7.945 7.945 7.543 0.402 RESID 24 (P): HA 4.360 4.360 4.255 0.105 RESID 24 (P): C 179.200 179.200 178.886 0.314 RESID 24 (P): CA 66.250 66.250 65.950 0.300 RESID 24 (P): CB 31.370 31.370 31.504 -0.134 RESID 25 (L): N 114.512 114.512 117.983 -3.471 RESID 25 (L): HA 3.683 3.683 4.149 -0.466 RESID 25 (L): C 177.400 177.400 179.148 -1.748 RESID 25 (L): CA 57.151 57.151 57.640 -0.489 RESID 25 (L): CB 40.740 40.740 41.056 -0.316 RESID 25 (L): H 7.201 7.201 7.844 -0.643 RESID 26 (F): N 115.083 115.083 117.100 -2.017 RESID 26 (F): HA 3.379 3.379 3.835 -0.456 RESID 26 (F): C 178.470 178.470 177.846 0.624 RESID 26 (F): CA 62.290 62.290 58.886 3.404 RESID 26 (F): CB 38.503 38.503 37.340 1.163 RESID 26 (F): H 7.249 7.249 7.807 -0.558 RESID 27 (E): N 119.115 119.115 119.948 -0.833 RESID 27 (E): HA 4.000 4.000 3.968 0.032 RESID 27 (E): C 179.180 179.180 179.093 0.087 RESID 27 (E): CA 59.310 59.310 59.924 -0.614 RESID 27 (E): CB 29.160 29.160 29.154 0.007 RESID 27 (E): H 7.303 7.303 8.297 -0.994 RESID 28 (Q): N 119.304 119.304 118.996 0.308 RESID 28 (Q): HA 3.273 3.273 3.989 -0.716 RESID 28 (Q): C 177.270 177.270 178.786 -1.516 RESID 28 (Q): CA 58.750 58.750 58.649 0.101 RESID 28 (Q): CB 26.840 26.840 28.858 -2.018 RESID 28 (Q): H 7.099 7.099 7.893 -0.794 RESID 29 (F): N 117.236 117.236 120.088 -2.852 RESID 29 (F): HA 4.515 4.515 4.373 0.142 RESID 29 (F): C 177.500 177.500 177.988 -0.488 RESID 29 (F): CA 56.550 56.550 61.854 -5.304 RESID 29 (F): CB 37.650 37.650 38.611 -0.961 RESID 29 (F): H 8.522 8.522 8.284 0.238 RESID 30 (E): N 115.350 115.350 120.127 -4.777 RESID 30 (E): HA 3.832 3.832 3.936 -0.104 RESID 30 (E): C 177.860 177.860 178.739 -0.879 RESID 30 (E): CA 59.610 59.610 60.093 -0.483 RESID 30 (E): CB 30.210 30.210 29.677 0.533 RESID 30 (E): H 7.331 7.331 8.669 -1.338 RESID 31 (K): N 118.781 118.781 120.011 -1.230 RESID 31 (K): HA 4.066 4.066 3.997 0.069 RESID 31 (K): C 178.590 178.590 178.994 -0.404 RESID 31 (K): CA 58.790 58.790 58.502 0.289 RESID 31 (K): CB 32.670 32.670 31.537 1.133 RESID 31 (K): H 7.571 7.571 7.860 -0.289 RESID 32 (F): N 115.669 115.669 117.683 -2.014 RESID 32 (F): HA 4.549 4.549 4.320 0.229 RESID 32 (F): C 178.050 178.050 178.090 -0.040 RESID 32 (F): CA 58.010 58.010 60.049 -2.039 RESID 32 (F): CB 38.170 38.170 38.501 -0.331 RESID 32 (F): H 8.930 8.930 8.252 0.678 RESID 33 (Y): N 118.327 118.327 120.708 -2.381 RESID 33 (Y): HA 3.809 3.809 4.081 -0.272 RESID 33 (Y): C 178.300 178.300 178.247 0.053 RESID 33 (Y): CA 61.920 61.920 61.669 0.251 RESID 33 (Y): CB 38.700 38.700 38.573 0.127 RESID 33 (Y): H 8.079 8.079 9.047 -0.968 RESID 34 (E): N 121.381 121.381 119.477 1.904 RESID 34 (E): HA 3.822 3.822 4.244 -0.422 RESID 34 (E): C 178.400 178.400 178.178 0.222 RESID 34 (E): CA 59.640 59.640 60.075 -0.436 RESID 34 (E): CB 29.035 29.035 29.631 -0.596 RESID 34 (E): H 8.034 8.034 8.329 -0.295 RESID 35 (E): N 114.457 114.457 116.487 -2.030 RESID 35 (E): HA 4.099 4.099 4.295 -0.196 RESID 35 (E): C 174.250 174.250 175.929 -1.679 RESID 35 (E): CA 56.050 56.050 55.914 0.136 RESID 35 (E): CB 30.290 30.290 29.730 0.560 RESID 35 (E): H 7.775 7.775 7.526 0.249 RESID 36 (K): N 116.469 116.469 116.943 -0.474 RESID 36 (K): HA 1.932 1.932 2.300 -0.368 RESID 36 (K): C 174.800 174.800 174.587 0.213 RESID 36 (K): CA 55.810 55.810 56.648 -0.838 RESID 36 (K): CB 32.640 32.640 29.986 2.654 RESID 36 (K): H 7.211 7.211 7.695 -0.484 RESID 37 (L): N 120.632 120.632 121.197 -0.565 RESID 37 (L): HA 4.378 4.378 4.038 0.340 RESID 37 (L): C 177.040 177.040 176.655 0.385 RESID 37 (L): CA 51.720 51.720 53.170 -1.450 RESID 37 (L): CB 39.610 39.610 38.840 0.770 RESID 37 (L): H 7.888 7.888 8.187 -0.299 RESID 38 (W): N 120.793 120.793 122.243 -1.450 RESID 38 (W): HA 4.300 4.300 3.544 0.756 RESID 38 (W): C 178.610 178.610 177.770 0.840 RESID 38 (W): CA 59.180 59.180 59.417 -0.237 RESID 38 (W): CB 30.350 30.350 28.137 2.213 RESID 38 (W): H 6.682 6.682 6.916 -0.234 RESID 39 (F): N 120.261 120.261 116.502 3.759 RESID 39 (F): HA 4.346 4.346 4.139 0.207 RESID 39 (F): C 178.660 178.660 177.994 0.666 RESID 39 (F): CA 61.920 61.920 61.235 0.685 RESID 39 (F): CB 38.090 38.090 37.524 0.566 RESID 39 (F): H 8.994 8.994 7.491 1.503 RESID 40 (Q): N 122.518 122.518 118.258 4.260 RESID 40 (Q): HA 3.660 3.660 3.915 -0.255 RESID 40 (Q): C 178.620 178.620 178.339 0.281 RESID 40 (Q): CA 59.880 59.880 58.171 1.709 RESID 40 (Q): CB 25.511 25.511 27.583 -2.072 RESID 40 (Q): H 8.455 8.455 7.609 0.846 RESID 41 (L): N 119.549 119.549 122.563 -3.014 RESID 41 (L): HA 4.354 4.354 4.065 0.289 RESID 41 (L): C 178.570 178.570 178.208 0.362 RESID 41 (L): CA 58.200 58.200 58.202 -0.001 RESID 41 (L): CB 41.620 41.620 41.731 -0.111 RESID 41 (L): H 8.560 8.560 8.403 0.157 RESID 42 (S): N 115.395 115.395 115.391 0.004 RESID 42 (S): HA 4.554 4.554 4.361 0.193 RESID 42 (S): C 176.160 176.160 176.979 -0.819 RESID 42 (S): CA 61.680 61.680 62.276 -0.596 RESID 42 (S): CB 62.800 62.800 62.956 -0.156 RESID 42 (S): H 8.538 8.538 8.153 0.385 RESID 43 (E): N 124.101 124.101 122.333 1.768 RESID 43 (E): HA 4.152 4.152 4.145 0.007 RESID 43 (E): C 177.360 177.360 179.103 -1.743 RESID 43 (E): CA 60.190 60.190 59.359 0.831 RESID 43 (E): CB 29.750 29.750 29.126 0.624 RESID 43 (E): H 7.823 7.823 7.810 0.013 RESID 44 (S): N 118.030 118.030 116.803 1.227 RESID 44 (S): HA 4.373 4.373 4.315 0.058 RESID 44 (S): C 176.600 176.600 176.823 -0.223 RESID 44 (S): CA 63.680 63.680 62.112 1.568 RESID 44 (S): CB 63.200 63.200 62.960 0.240 RESID 44 (S): H 8.275 8.275 8.488 -0.213 RESID 45 (L): N 122.600 122.600 121.657 0.943 RESID 45 (L): HA 4.005 4.005 4.338 -0.333 RESID 45 (L): C 178.640 178.640 178.415 0.225 RESID 45 (L): CA 58.240 58.240 57.434 0.806 RESID 45 (L): CB 40.420 40.420 41.366 -0.946 RESID 45 (L): H 8.931 8.931 8.154 0.777 RESID 46 (T): N 119.400 119.400 116.743 2.657 RESID 46 (T): HA 4.269 4.269 4.217 0.052 RESID 46 (T): C 175.550 175.550 176.845 -1.295 RESID 46 (T): CA 67.630 67.630 67.613 0.017 RESID 46 (T): CB 69.180 69.180 68.577 0.603 RESID 46 (T): H 8.965 8.965 8.403 0.562 RESID 47 (K): N 119.092 119.092 122.441 -3.349 RESID 47 (K): HA 4.148 4.148 4.090 0.058 RESID 47 (K): C 179.140 179.140 178.889 0.251 RESID 47 (K): CA 59.600 59.600 59.750 -0.150 RESID 47 (K): CB 32.380 32.380 32.417 -0.037 RESID 47 (K): H 7.570 7.570 8.413 -0.843 RESID 48 (F): N 118.804 118.804 121.469 -2.665 RESID 48 (F): HA 3.895 3.895 4.073 -0.178 RESID 48 (F): C 177.500 177.500 177.701 -0.201 RESID 48 (F): CA 62.250 62.250 61.754 0.496 RESID 48 (F): CB 40.060 40.060 39.105 0.955 RESID 48 (F): H 8.078 8.078 8.605 -0.527 RESID 49 (F): N 118.774 118.774 118.461 0.313 RESID 49 (F): HA 3.800 3.800 4.186 -0.386 RESID 49 (F): C 174.500 174.500 178.210 -3.710 RESID 49 (F): CA 63.160 63.160 62.040 1.120 RESID 49 (F): CB 38.850 38.850 38.683 0.167 RESID 49 (F): H 9.302 9.302 8.885 0.417 RESID 50 (D): N 115.369 115.369 120.062 -4.693 RESID 50 (D): HA 4.754 4.754 4.444 0.310 RESID 50 (D): C 176.390 176.390 177.620 -1.230 RESID 50 (D): CA 54.540 54.540 56.581 -2.041 RESID 50 (D): CB 41.590 41.590 40.944 0.646 RESID 50 (D): H 7.704 7.704 8.134 -0.430 RESID 51 (D): N 122.112 122.112 118.321 3.791 RESID 51 (D): HA 4.495 4.495 4.467 0.028 RESID 51 (D): C 178.340 178.340 175.770 2.570 RESID 51 (D): CA 54.170 54.170 54.726 -0.556 RESID 51 (D): CB 42.800 42.800 41.141 1.659 RESID 51 (D): H 7.152 7.152 7.767 -0.615 RESID 52 (A): N 132.490 132.490 121.819 10.671 RESID 52 (A): HA 3.983 3.983 3.669 0.314 RESID 52 (A): C 180.230 180.230 177.677 2.553 RESID 52 (A): CA 55.320 55.320 54.220 1.100 RESID 52 (A): CB 18.849 18.849 17.526 1.323 RESID 52 (A): H 9.237 9.237 7.476 1.761 RESID 53 (K): N 115.706 115.706 116.494 -0.788 RESID 53 (K): HA 4.198 4.198 3.979 0.219 RESID 53 (K): C 178.610 178.610 176.209 2.401 RESID 53 (K): CA 57.516 57.516 58.552 -1.036 RESID 53 (K): CB 32.541 32.541 31.321 1.220 RESID 53 (K): H 9.529 9.529 8.760 0.769 RESID 54 (S): N 113.307 113.307 114.501 -1.194 RESID 54 (S): HA 3.820 3.820 4.690 -0.870 RESID 54 (S): C 175.130 175.130 175.134 -0.004 RESID 54 (S): CA 58.380 58.380 57.905 0.475 RESID 54 (S): CB 63.740 63.740 64.644 -0.904 RESID 54 (S): H 8.475 8.475 8.187 0.288 RESID 55 (T): N 117.143 117.143 120.169 -3.026 RESID 55 (T): HA 3.570 3.570 4.104 -0.534 RESID 55 (T): CA 70.110 70.110 68.293 1.817 RESID 55 (T): CB 66.730 66.730 67.045 -0.315 RESID 55 (T): H 7.345 7.345 8.711 -1.366 RESID 56 (P): HA 4.685 4.685 4.282 0.403 RESID 56 (P): C 177.270 177.270 178.477 -1.207 RESID 56 (P): CA 65.560 65.560 65.740 -0.180 RESID 56 (P): CB 31.554 31.554 31.276 0.278 RESID 57 (L): N 116.602 116.602 118.598 -1.996 RESID 57 (L): HA 4.528 4.528 4.082 0.446 RESID 57 (L): C 176.870 176.870 178.068 -1.198 RESID 57 (L): CA 54.527 54.527 57.711 -3.184 RESID 57 (L): CB 44.870 44.870 41.575 3.295 RESID 57 (L): H 8.410 8.410 8.398 0.012 RESID 58 (R): N 117.730 117.730 118.188 -0.458 RESID 58 (R): HA 3.816 3.816 4.211 -0.395 RESID 58 (R): C 176.710 176.710 178.447 -1.737 RESID 58 (R): CA 62.480 62.480 57.466 5.014 RESID 58 (R): CB 30.985 30.985 29.315 1.670 RESID 58 (R): H 7.307 7.307 7.689 -0.382 RESID 59 (L): N 119.360 119.360 121.332 -1.972 RESID 59 (L): HA 4.217 4.217 4.043 0.174 RESID 59 (L): C 178.830 178.830 178.657 0.173 RESID 59 (L): CA 58.230 58.230 58.194 0.036 RESID 59 (L): CB 41.360 41.360 41.261 0.099 RESID 59 (L): H 8.927 8.927 8.328 0.599 RESID 60 (R): N 117.051 117.051 118.638 -1.587 RESID 60 (R): HA 4.271 4.271 4.041 0.230 RESID 60 (R): C 179.900 179.900 178.714 1.186 RESID 60 (R): CA 59.480 59.480 59.453 0.027 RESID 60 (R): CB 30.650 30.650 29.873 0.777 RESID 60 (R): H 8.298 8.298 7.617 0.681 RESID 61 (L): N 121.560 121.560 119.944 1.616 RESID 61 (L): HA 3.980 3.980 3.876 0.104 RESID 61 (L): C 180.120 180.120 178.899 1.221 RESID 61 (L): CA 58.330 58.330 57.735 0.595 RESID 61 (L): CB 41.640 41.640 41.673 -0.033 RESID 61 (L): H 8.416 8.416 7.404 1.012 RESID 62 (Y): N 123.523 123.523 120.328 3.195 RESID 62 (Y): HA 3.949 3.949 4.098 -0.149 RESID 62 (Y): C 176.620 176.620 177.776 -1.156 RESID 62 (Y): CA 62.940 62.940 61.582 1.358 RESID 62 (Y): CB 38.540 38.540 38.376 0.164 RESID 62 (Y): H 9.475 9.475 8.572 0.903 RESID 63 (D): N 118.115 118.115 118.441 -0.326 RESID 63 (D): HA 4.371 4.371 4.089 0.282 RESID 63 (D): C 178.850 178.850 177.435 1.415 RESID 63 (D): CA 57.250 57.250 57.034 0.216 RESID 63 (D): CB 41.830 41.830 41.242 0.588 RESID 63 (D): H 9.316 9.316 8.412 0.904 RESID 64 (N): N 112.269 112.269 113.495 -1.226 RESID 64 (N): HA 4.740 4.740 4.794 -0.054 RESID 64 (N): C 173.600 173.600 174.111 -0.511 RESID 64 (N): CA 54.390 54.390 52.825 1.565 RESID 64 (N): CB 40.582 40.582 39.835 0.747 RESID 64 (N): H 8.247 8.247 7.583 0.664 RESID 65 (F): N 117.496 117.496 121.026 -3.530 RESID 65 (F): HA 4.951 4.951 4.821 0.130 RESID 65 (F): C 173.620 173.620 175.777 -2.157 RESID 65 (F): CA 58.411 58.411 60.213 -1.802 RESID 65 (F): CB 41.930 41.930 40.807 1.123 RESID 65 (F): H 7.862 7.862 7.932 -0.070 RESID 66 (V): N 117.620 117.620 120.348 -2.728 RESID 66 (V): HA 2.413 2.413 2.373 0.040 RESID 66 (V): C 176.390 176.390 177.011 -0.621 RESID 66 (V): CA 65.490 65.490 66.279 -0.789 RESID 66 (V): CB 30.340 30.340 31.474 -1.134 RESID 66 (V): H 7.831 7.831 8.756 -0.925 RESID 67 (S): N 110.222 110.222 115.162 -4.940 RESID 67 (S): HA 3.415 3.415 1.953 1.462 RESID 67 (S): C 174.940 174.940 176.088 -1.148 RESID 67 (S): CA 60.310 60.310 60.026 0.284 RESID 67 (S): CB 62.740 62.740 61.875 0.865 RESID 67 (S): H 7.379 7.379 7.711 -0.332 RESID 68 (K): N 118.440 118.440 121.214 -2.774 RESID 68 (K): HA 4.138 4.138 4.010 0.128 RESID 68 (K): C 177.590 177.590 176.775 0.815 RESID 68 (K): CA 56.777 56.777 58.008 -1.231 RESID 68 (K): CB 31.650 31.650 32.874 -1.224 RESID 68 (K): H 7.125 7.125 7.333 -0.208 RESID 69 (F): N 113.589 113.589 111.308 2.281 RESID 69 (F): HA 4.838 4.838 4.536 0.302 RESID 69 (F): C 175.910 175.910 175.949 -0.039 RESID 69 (F): CA 56.180 56.180 55.011 1.169 RESID 69 (F): CB 37.750 37.750 37.768 -0.018 RESID 69 (F): H 7.276 7.276 7.151 0.125 RESID 70 (Y): N 120.233 120.233 122.562 -2.329 RESID 70 (Y): HA 3.890 3.890 4.099 -0.209 RESID 70 (Y): C 173.710 173.710 177.768 -4.058 RESID 70 (Y): CA 60.020 60.020 61.858 -1.838 RESID 70 (Y): CB 37.590 37.590 38.160 -0.570 RESID 70 (Y): H 7.055 7.055 7.107 -0.052 RESID 71 (D): N 115.241 115.241 113.156 2.085 RESID 71 (D): HA 4.046 4.046 4.806 -0.760 RESID 71 (D): C 176.500 176.500 177.063 -0.563 RESID 71 (D): CA 53.490 53.490 54.032 -0.542 RESID 71 (D): CB 39.930 39.930 40.861 -0.931 RESID 71 (D): H 8.193 8.193 8.668 -0.475 RESID 72 (K): N 117.453 117.453 118.430 -0.977 RESID 72 (K): HA 3.965 3.965 4.301 -0.336 RESID 72 (K): C 175.720 175.720 176.470 -0.750 RESID 72 (K): CA 54.580 54.580 56.614 -2.034 RESID 72 (K): CB 32.880 32.880 32.399 0.481 RESID 72 (K): H 7.737 7.737 7.946 -0.209 RESID 73 (I): N 112.683 112.683 113.256 -0.573 RESID 73 (I): HA 4.490 4.490 4.538 -0.048 RESID 73 (I): C 174.170 174.170 174.017 0.153 RESID 73 (I): CA 58.390 58.390 58.630 -0.240 RESID 73 (I): CB 40.700 40.700 41.316 -0.616 RESID 73 (I): H 6.776 6.776 7.297 -0.521 RESID 74 (N): N 122.212 122.212 118.810 3.402 RESID 74 (N): HA 4.379 4.379 4.551 -0.172 RESID 74 (N): C 176.870 176.870 176.490 0.380 RESID 74 (N): CA 55.140 55.140 53.544 1.596 RESID 74 (N): CB 39.900 39.900 38.955 0.945 RESID 74 (N): H 8.615 8.615 8.724 -0.109 RESID 75 (Q): N 125.170 125.170 124.134 1.036 RESID 75 (Q): HA 4.178 4.178 3.409 0.769 RESID 75 (Q): C 176.850 176.850 177.688 -0.838 RESID 75 (Q): CA 59.660 59.660 58.842 0.818 RESID 75 (Q): CB 29.240 29.240 28.070 1.171 RESID 75 (Q): H 9.034 9.034 8.630 0.404 RESID 76 (L): N 117.920 117.920 118.679 -0.759 RESID 76 (L): HA 3.965 3.965 3.860 0.105 RESID 76 (L): C 179.680 179.680 178.719 0.961 RESID 76 (L): CA 57.470 57.470 56.781 0.689 RESID 76 (L): CB 40.460 40.460 41.162 -0.702 RESID 76 (L): H 8.090 8.090 8.134 -0.044 RESID 77 (S): N 116.225 116.225 115.693 0.532 RESID 77 (S): HA 3.922 3.922 3.926 -0.004 RESID 77 (S): C 172.930 172.930 175.962 -3.032 RESID 77 (S): CA 62.290 62.290 61.392 0.899 RESID 77 (S): CB 62.500 62.500 62.911 -0.411 RESID 77 (S): H 7.510 7.510 7.554 -0.044 RESID 78 (V): N 117.910 117.910 119.262 -1.352 RESID 78 (V): HA 3.144 3.144 3.386 -0.242 RESID 78 (V): C 177.380 177.380 177.462 -0.082 RESID 78 (V): CA 67.540 67.540 65.355 2.185 RESID 78 (V): CB 31.660 31.660 30.768 0.892 RESID 78 (V): H 7.315 7.315 7.268 0.047 RESID 79 (V): N 115.795 115.795 121.716 -5.921 RESID 79 (V): HA 3.296 3.296 3.628 -0.332 RESID 79 (V): C 177.190 177.190 177.580 -0.390 RESID 79 (V): CA 67.010 67.010 67.026 -0.016 RESID 79 (V): CB 31.760 31.760 30.794 0.966 RESID 79 (V): H 7.571 7.571 8.134 -0.563 RESID 80 (K): N 119.090 119.090 120.642 -1.552 RESID 80 (K): HA 3.770 3.770 3.847 -0.077 RESID 80 (K): C 180.080 180.080 178.619 1.461 RESID 80 (K): CA 60.410 60.410 59.665 0.745 RESID 80 (K): CB 31.495 31.495 32.078 -0.583 RESID 80 (K): H 7.762 7.762 7.949 -0.187 RESID 81 (Y): N 120.664 120.664 118.037 2.627 RESID 81 (Y): HA 3.760 3.760 3.355 0.405 RESID 81 (Y): C 178.834 178.834 178.165 0.669 RESID 81 (Y): CA 57.120 57.120 58.923 -1.803 RESID 81 (Y): CB 35.720 35.720 37.516 -1.796 RESID 81 (Y): H 8.320 8.320 7.544 0.776 RESID 82 (L): N 122.470 122.470 120.406 2.064 RESID 82 (L): HA 3.246 3.246 3.904 -0.658 RESID 82 (L): C 178.815 178.815 178.595 0.220 RESID 82 (L): CA 57.860 57.860 57.941 -0.082 RESID 82 (L): CB 39.270 39.270 41.352 -2.082 RESID 82 (L): H 7.958 7.958 7.667 0.291 RESID 83 (L): N 119.300 119.300 119.064 0.236 RESID 83 (L): HA 3.709 3.709 3.769 -0.060 RESID 83 (L): C 177.820 177.820 178.782 -0.962 RESID 83 (L): CA 58.710 58.710 58.470 0.240 RESID 83 (L): CB 39.710 39.710 41.214 -1.504 RESID 83 (L): H 8.892 8.892 8.447 0.445 RESID 84 (A): N 119.895 119.895 120.893 -0.998 RESID 84 (A): HA 4.248 4.248 3.985 0.263 RESID 84 (A): C 180.330 180.330 180.162 0.168 RESID 84 (A): CA 54.730 54.730 55.479 -0.749 RESID 84 (A): CB 18.810 18.810 18.113 0.697 RESID 84 (A): H 8.169 8.169 8.417 -0.248 RESID 85 (S): N 115.940 115.940 115.519 0.421 RESID 85 (S): HA 4.343 4.343 4.366 -0.023 RESID 85 (S): C 173.900 173.900 176.865 -2.965 RESID 85 (S): CA 60.480 60.480 62.125 -1.645 RESID 85 (S): CB 63.200 63.200 63.287 -0.087 RESID 85 (S): H 7.820 7.820 7.831 -0.011 RESID 86 (L): N 118.282 118.282 123.127 -4.845 RESID 86 (L): HA 4.225 4.225 4.266 -0.041 RESID 86 (L): C 178.170 178.170 177.246 0.924 RESID 86 (L): CA 54.610 54.610 57.056 -2.446 RESID 86 (L): CB 42.156 42.156 41.798 0.358 RESID 86 (L): H 7.568 7.568 8.576 -1.008 RESID 87 (K): N 121.521 121.521 118.525 2.996 RESID 87 (K): HA 4.028 4.028 4.114 -0.086 RESID 87 (K): C 176.880 176.880 179.087 -2.207 RESID 87 (K): CA 59.176 59.176 58.695 0.481 RESID 87 (K): CB 32.259 32.259 31.649 0.610 RESID 87 (K): H 7.125 7.125 8.415 -1.290 RESID 88 (D): N 117.605 117.605 119.345 -1.740 RESID 88 (D): HA 4.668 4.668 4.627 0.041 RESID 88 (D): C 175.600 175.600 177.840 -2.240 RESID 88 (D): CA 54.600 54.600 56.051 -1.451 RESID 88 (D): CB 40.867 40.867 40.439 0.428 RESID 88 (D): H 8.358 8.358 8.022 0.336 RESID 89 (S): N 113.811 113.811 116.020 -2.209 RESID 89 (S): HA 4.237 4.237 4.309 -0.072 RESID 89 (S): C 176.040 176.040 174.017 2.023 RESID 89 (S): CA 58.260 58.260 59.549 -1.289 RESID 89 (S): CB 63.831 63.831 63.005 0.826 RESID 89 (S): H 7.561 7.561 7.570 -0.009 RESID 90 (K): N 125.490 125.490 117.894 7.596 RESID 90 (K): HA 4.105 4.105 3.743 0.362 RESID 90 (K): C 175.110 175.110 174.741 0.369 RESID 90 (K): CA 55.080 55.080 57.175 -2.095 RESID 90 (K): CB 32.142 32.142 28.991 3.151 RESID 90 (K): H 8.723 8.723 7.755 0.968 RESID 91 (D): N 120.393 120.393 116.895 3.498 RESID 91 (D): HA 4.651 4.651 4.347 0.304 RESID 91 (D): C 176.100 176.100 175.188 0.912 RESID 91 (D): CA 52.200 52.200 52.206 -0.006 RESID 91 (D): CB 40.700 40.700 43.601 -2.901 RESID 91 (D): H 7.924 7.924 7.763 0.161 RESID 92 (F): N 122.620 122.620 120.443 2.177 RESID 92 (F): HA 4.364 4.364 4.777 -0.413 RESID 92 (F): CA 60.200 60.200 56.943 3.257 RESID 92 (F): CB 39.800 39.800 39.728 0.072 RESID 92 (F): H 7.823 7.823 8.420 -0.597 RESID 93 (D): N 117.970 117.970 120.410 -2.440 RESID 93 (D): HA 4.471 4.471 4.644 -0.173 RESID 93 (D): C 179.160 179.160 176.894 2.266 RESID 93 (D): CA 57.860 57.860 55.306 2.554 RESID 93 (D): CB 40.310 40.310 42.945 -2.635 RESID 93 (D): H 8.309 8.309 8.682 -0.373 RESID 94 (E): N 123.150 123.150 120.574 2.576 RESID 94 (E): HA 4.136 4.136 3.669 0.467 RESID 94 (E): C 178.700 178.700 178.236 0.464 RESID 94 (E): CA 59.340 59.340 59.340 -0.000 RESID 94 (E): CB 29.860 29.860 29.204 0.656 RESID 94 (E): H 7.884 7.884 8.931 -1.047 RESID 95 (S): N 115.910 115.910 116.438 -0.528 RESID 95 (S): HA 4.326 4.326 4.106 0.220 RESID 95 (S): C 175.360 175.360 176.644 -1.284 RESID 95 (S): CA 62.500 62.500 61.191 1.309 RESID 95 (S): CB 62.230 62.230 62.910 -0.680 RESID 95 (S): H 8.181 8.181 7.770 0.411 RESID 96 (L): N 119.630 119.630 121.488 -1.858 RESID 96 (L): HA 3.900 3.900 4.046 -0.146 RESID 96 (L): C 178.170 178.170 178.429 -0.259 RESID 96 (L): CA 58.330 58.330 57.557 0.773 RESID 96 (L): CB 41.550 41.550 41.659 -0.109 RESID 96 (L): H 8.238 8.238 7.549 0.689 RESID 97 (K): N 120.131 120.131 120.341 -0.210 RESID 97 (K): HA 4.063 4.063 3.921 0.142 RESID 97 (K): C 178.800 178.800 179.470 -0.670 RESID 97 (K): CA 59.460 59.460 59.838 -0.378 RESID 97 (K): CB 31.660 31.660 32.204 -0.544 RESID 97 (K): H 7.585 7.585 7.709 -0.124 RESID 98 (Y): N 117.727 117.727 117.338 0.389 RESID 98 (Y): HA 4.060 4.060 4.421 -0.361 RESID 98 (Y): C 179.900 179.900 178.372 1.528 RESID 98 (Y): CA 63.130 63.130 59.242 3.888 RESID 98 (Y): CB 39.240 39.240 37.648 1.591 RESID 98 (Y): H 8.034 8.034 8.144 -0.110 RESID 99 (L): N 120.667 120.667 120.812 -0.145 RESID 99 (L): HA 3.908 3.908 3.987 -0.079 RESID 99 (L): C 177.440 177.440 178.910 -1.470 RESID 99 (L): CA 58.560 58.560 57.988 0.572 RESID 99 (L): CB 42.040 42.040 41.341 0.699 RESID 99 (L): H 8.224 8.224 7.772 0.452 RESID 100 (D): N 119.480 119.480 119.180 0.300 RESID 100 (D): HA 4.330 4.330 4.285 0.045 RESID 100 (D): C 179.770 179.770 178.474 1.296 RESID 100 (D): CA 57.530 57.530 58.001 -0.471 RESID 100 (D): CB 40.844 40.844 40.905 -0.061 RESID 100 (D): H 8.606 8.606 8.548 0.058 RESID 101 (D): N 120.060 120.060 120.243 -0.183 RESID 101 (D): HA 4.365 4.365 4.405 -0.040 RESID 101 (D): C 178.410 178.410 178.340 0.070 RESID 101 (D): CA 57.020 57.020 57.425 -0.405 RESID 101 (D): CB 40.340 40.340 41.056 -0.716 RESID 101 (D): H 8.459 8.459 7.931 0.528 RESID 102 (L): N 121.600 121.600 121.056 0.544 RESID 102 (L): HA 3.897 3.897 3.928 -0.031 RESID 102 (L): C 178.890 178.890 178.510 0.380 RESID 102 (L): CA 57.238 57.238 57.643 -0.405 RESID 102 (L): CB 39.830 39.830 41.836 -2.006 RESID 102 (L): H 7.698 7.698 8.089 -0.391 RESID 103 (K): N 119.150 119.150 119.821 -0.671 RESID 103 (K): HA 3.601 3.601 4.021 -0.420 RESID 103 (K): C 177.630 177.630 178.847 -1.217 RESID 103 (K): CA 60.630 60.630 59.444 1.186 RESID 103 (K): CB 32.340 32.340 32.280 0.060 RESID 103 (K): H 8.128 8.128 8.560 -0.432 RESID 104 (A): N 119.949 119.949 121.258 -1.309 RESID 104 (A): HA 4.211 4.211 4.021 0.190 RESID 104 (A): C 179.710 179.710 179.893 -0.183 RESID 104 (A): CA 55.120 55.120 55.029 0.090 RESID 104 (A): CB 17.844 17.844 18.261 -0.417 RESID 104 (A): H 8.119 8.119 7.756 0.363 RESID 105 (Q): N 119.420 119.420 118.381 1.039 RESID 105 (Q): HA 4.079 4.079 3.953 0.127 RESID 105 (Q): C 179.850 179.850 178.507 1.343 RESID 105 (Q): CA 58.910 58.910 58.252 0.658 RESID 105 (Q): CB 27.850 27.850 28.137 -0.287 RESID 105 (Q): H 8.023 8.023 7.790 0.233 RESID 106 (F): N 119.920 119.920 115.851 4.069 RESID 106 (F): HA 4.340 4.340 4.339 0.001 RESID 106 (F): C 178.010 178.010 177.469 0.541 RESID 106 (F): CA 57.330 57.330 59.795 -2.465 RESID 106 (F): CB 37.200 37.200 38.237 -1.037 RESID 106 (F): H 8.541 8.541 7.917 0.624 RESID 107 (Q): N 118.943 118.943 119.420 -0.477 RESID 107 (Q): HA 4.094 4.094 4.082 0.012 RESID 107 (Q): C 179.370 179.370 178.605 0.765 RESID 107 (Q): CA 59.270 59.270 58.812 0.458 RESID 107 (Q): CB 28.490 28.490 28.549 -0.059 RESID 107 (Q): H 8.753 8.753 7.464 1.289 RESID 108 (E): N 121.230 121.230 120.256 0.974 RESID 108 (E): HA 4.141 4.141 4.126 0.015 RESID 108 (E): C 179.460 179.460 178.027 1.433 RESID 108 (E): CA 59.100 59.100 59.090 0.010 RESID 108 (E): CB 29.220 29.220 29.730 -0.510 RESID 108 (E): H 8.183 8.183 7.880 0.303 RESID 109 (L): N 120.196 120.196 117.580 2.616 RESID 109 (L): HA 4.087 4.087 4.375 -0.288 RESID 109 (L): C 179.600 179.600 177.640 1.960 RESID 109 (L): CA 58.010 58.010 55.608 2.401 RESID 109 (L): CB 41.660 41.660 41.822 -0.162 RESID 109 (L): H 7.988 7.988 7.510 0.478 RESID 110 (D): N 119.355 119.355 120.802 -1.447 RESID 110 (D): HA 4.594 4.594 4.311 0.283 RESID 110 (D): C 178.110 178.110 177.582 0.528 RESID 110 (D): CA 56.360 56.360 58.111 -1.751 RESID 110 (D): CB 40.220 40.220 41.097 -0.877 RESID 110 (D): H 7.962 7.962 7.755 0.207 RESID 111 (S): N 115.990 115.990 110.449 5.541 RESID 111 (S): HA 4.345 4.345 4.357 -0.012 RESID 111 (S): C 175.640 175.640 175.689 -0.049 RESID 111 (S): CA 60.490 60.490 60.229 0.261 RESID 111 (S): CB 63.225 63.225 62.711 0.514 RESID 111 (S): H 8.067 8.067 8.462 -0.395 RESID 112 (K): N 120.764 120.764 121.847 -1.083 RESID 112 (K): HA 4.314 4.314 4.402 -0.088 RESID 112 (K): C 176.940 176.940 178.907 -1.967 RESID 112 (K): CA 56.927 56.927 57.608 -0.681 RESID 112 (K): CB 32.559 32.559 32.482 0.077 RESID 112 (K): H 7.734 7.734 7.703 0.031 RESID 113 (K): N 119.910 119.910 120.816 -0.906 RESID 113 (K): HA 4.247 4.247 4.038 0.209 RESID 113 (K): C 176.870 176.870 178.843 -1.973 RESID 113 (K): CA 57.011 57.011 59.457 -2.446 RESID 113 (K): CB 32.518 32.518 32.604 -0.086 RESID 113 (K): H 7.836 7.836 7.785 0.051 RESID 114 (Q): N 120.303 120.303 117.476 2.827 RESID 114 (Q): HA 4.289 4.289 4.269 0.020 RESID 114 (Q): CA 56.330 56.330 55.515 0.815 RESID 114 (Q): CB 29.180 29.180 27.472 1.708 RESID 114 (Q): H 8.333 8.333 7.864 0.469 RESID 115 (R): N 121.335 121.335 119.211 2.124 RESID 115 (R): HA 4.306 4.306 4.402 -0.096 RESID 115 (R): CA 56.610 56.610 56.131 0.479 RESID 115 (R): CB 30.640 30.640 29.698 0.942 RESID 115 (R): H 8.347 8.347 7.731 0.616 RESID 116 (N): HA 4.785 4.785 4.542 0.243 RESID 116 (N): C 175.130 175.130 174.993 0.137 RESID 116 (N): CA 53.100 53.100 53.130 -0.030 RESID 116 (N): CB 39.090 39.090 37.408 1.682 RESID 117 (N): N 118.260 118.260 120.687 -2.427 RESID 117 (N): HA 4.711 4.711 4.399 0.312 RESID 117 (N): C 175.610 175.610 174.202 1.408 RESID 117 (N): CA 53.230 53.230 53.948 -0.718 RESID 117 (N): CB 38.729 38.729 37.380 1.349 RESID 117 (N): H 8.428 8.428 8.284 0.144 RESID 118 (G): N 109.052 109.052 106.373 2.679 RESID 118 (G): C 174.210 174.210 172.771 1.439 RESID 118 (G): CA 45.415 45.415 45.100 0.315 RESID 118 (G): H 8.486 8.486 7.536 0.950 RESID 119 (S): N 115.711 115.711 112.224 3.487 RESID 119 (S): HA 4.450 4.450 4.554 -0.104 RESID 119 (S): C 174.290 174.290 173.409 0.881 RESID 119 (S): CA 58.450 58.450 57.946 0.504 RESID 119 (S): CB 63.940 63.940 64.251 -0.311 RESID 119 (S): H 8.027 8.027 8.446 -0.419 RESID 120 (K): N 122.990 122.990 120.948 2.042 RESID 120 (K): HA 4.313 4.313 4.487 -0.174 RESID 120 (K): CA 56.070 56.070 55.318 0.752 RESID 120 (K): CB 32.780 32.780 35.637 -2.857 RESID 120 (K): H 8.446 8.446 7.297 1.149 RESID 121 (D): N 121.190 121.190 123.265 -2.075 RESID 121 (D): HA 4.594 4.594 4.627 -0.033 RESID 121 (D): CA 54.800 54.800 55.315 -0.515 RESID 121 (D): CB 41.770 41.770 41.093 0.677 RESID 121 (D): H 8.194 8.194 8.683 -0.489 RESID 122 (H): HA 4.839 4.839 4.795 0.044 RESID 122 (H): C 175.170 175.170 175.383 -0.213 RESID 122 (H): CA 56.490 56.490 55.660 0.830 RESID 122 (H): CB 28.010 28.010 31.373 -3.363 RESID 123 (G): N 109.174 109.174 108.883 0.291 RESID 123 (G): C 175.700 175.700 173.673 2.027 RESID 123 (G): CA 47.260 47.260 44.871 2.389 RESID 123 (G): H 8.617 8.617 8.746 -0.129 RESID 124 (D): N 120.900 120.900 121.169 -0.269 RESID 124 (D): HA 4.435 4.435 4.437 -0.002 RESID 124 (D): C 176.890 176.890 177.144 -0.254 RESID 124 (D): CA 56.900 56.900 55.636 1.264 RESID 124 (D): CB 40.170 40.170 40.972 -0.802 RESID 124 (D): H 8.704 8.704 7.807 0.897 RESID 125 (G): N 109.476 109.476 115.124 -5.648 RESID 125 (G): C 174.840 174.840 176.302 -1.462 RESID 125 (G): CA 47.150 47.150 46.483 0.666 RESID 125 (G): H 8.436 8.436 8.689 -0.253 RESID 126 (I): N 121.826 121.826 123.862 -2.036 RESID 126 (I): HA 3.657 3.657 3.765 -0.108 RESID 126 (I): C 179.600 179.600 176.967 2.633 RESID 126 (I): CA 66.200 66.200 63.480 2.720 RESID 126 (I): CB 38.080 38.080 37.263 0.817 RESID 126 (I): H 8.469 8.469 7.486 0.983 RESID 127 (L): N 119.710 119.710 121.374 -1.664 RESID 127 (L): HA 4.228 4.228 4.001 0.227 RESID 127 (L): C 180.380 180.380 179.126 1.254 RESID 127 (L): CA 58.290 58.290 57.936 0.354 RESID 127 (L): CB 41.900 41.900 40.197 1.703 RESID 127 (L): H 7.955 7.955 7.775 0.180 RESID 128 (L): N 119.500 119.500 120.661 -1.161 RESID 128 (L): HA 4.222 4.222 3.993 0.229 RESID 128 (L): C 176.100 176.100 178.539 -2.439 RESID 128 (L): CA 57.840 57.840 58.477 -0.637 RESID 128 (L): CB 42.300 42.300 41.136 1.165 RESID 128 (L): H 7.482 7.482 7.930 -0.448 RESID 129 (I): N 121.176 121.176 117.845 3.331 RESID 129 (I): HA 3.440 3.440 3.619 -0.179 RESID 129 (I): C 177.590 177.590 178.060 -0.470 RESID 129 (I): CA 66.530 66.530 65.008 1.522 RESID 129 (I): CB 38.090 38.090 37.283 0.807 RESID 129 (I): H 8.238 8.238 7.290 0.948 RESID 130 (D): N 120.580 120.580 120.481 0.099 RESID 130 (D): HA 4.561 4.561 4.309 0.252 RESID 130 (D): C 180.380 180.380 178.636 1.744 RESID 130 (D): CA 58.010 58.010 57.862 0.147 RESID 130 (D): CB 39.800 39.800 40.699 -0.899 RESID 130 (D): H 9.175 9.175 8.133 1.042 RESID 131 (S): N 117.055 117.055 116.148 0.907 RESID 131 (S): HA 4.350 4.350 4.127 0.223 RESID 131 (S): CA 61.610 61.610 61.746 -0.136 RESID 131 (S): CB 62.670 62.670 63.152 -0.482 RESID 131 (S): H 8.147 8.147 7.813 0.334 RESID 132 (E): N 125.100 125.100 122.101 2.999 RESID 132 (E): HA 4.076 4.076 4.100 -0.024 RESID 132 (E): C 178.170 178.170 179.192 -1.022 RESID 132 (E): CA 58.250 58.250 58.944 -0.694 RESID 132 (E): CB 29.240 29.240 29.287 -0.047 RESID 132 (E): H 7.992 7.992 7.983 0.009 RESID 133 (I): N 126.599 126.599 120.708 5.891 RESID 133 (I): HA 3.418 3.418 3.683 -0.265 RESID 133 (I): C 177.100 177.100 177.932 -0.832 RESID 133 (I): CA 66.950 66.950 65.419 1.531 RESID 133 (I): CB 38.390 38.390 37.557 0.833 RESID 133 (I): H 9.336 9.336 8.562 0.774 RESID 134 (A): N 120.800 120.800 122.770 -1.970 RESID 134 (A): HA 4.192 4.192 3.918 0.274 RESID 134 (A): C 180.640 180.640 179.250 1.390 RESID 134 (A): CA 55.400 55.400 55.780 -0.380 RESID 134 (A): CB 17.460 17.460 18.386 -0.926 RESID 134 (A): H 7.846 7.846 8.438 -0.592 RESID 135 (R): N 118.650 118.650 117.727 0.923 RESID 135 (R): HA 3.970 3.970 4.029 -0.059 RESID 135 (R): C 178.830 178.830 178.616 0.214 RESID 135 (R): CA 59.460 59.460 59.516 -0.056 RESID 135 (R): CB 31.040 31.040 29.790 1.250 RESID 135 (R): H 7.906 7.906 8.616 -0.710 RESID 136 (T): N 117.218 117.218 117.306 -0.088 RESID 136 (T): HA 3.688 3.688 3.974 -0.286 RESID 136 (T): C 176.190 176.190 176.022 0.168 RESID 136 (T): CA 67.480 67.480 66.651 0.829 RESID 136 (T): CB 67.920 67.920 68.793 -0.873 RESID 136 (T): H 8.228 8.228 7.969 0.259 RESID 137 (Y): N 121.070 121.070 121.795 -0.725 RESID 137 (Y): HA 4.060 4.060 4.188 -0.128 RESID 137 (Y): C 178.380 178.380 178.375 0.005 RESID 137 (Y): CA 62.860 62.860 61.849 1.012 RESID 137 (Y): CB 37.870 37.870 38.642 -0.772 RESID 137 (Y): H 8.485 8.485 8.217 0.268 RESID 138 (L): N 119.140 119.140 120.601 -1.461 RESID 138 (L): HA 4.030 4.030 3.999 0.031 RESID 138 (L): CA 57.520 57.520 57.932 -0.412 RESID 138 (L): CB 41.950 41.950 41.891 0.059 RESID 138 (L): H 7.524 7.524 8.445 -0.921 RESID 139 (L): N 119.980 119.980 118.905 1.075 RESID 139 (L): HA 3.967 3.967 4.020 -0.053 RESID 139 (L): CA 57.310 57.310 55.594 1.716 RESID 139 (L): CB 41.490 41.490 41.170 0.320 RESID 139 (L): H 7.608 7.608 8.294 -0.686 RESID 140 (K): N 118.940 118.940 120.502 -1.562 RESID 140 (K): HA 3.691 3.691 4.025 -0.334 RESID 140 (K): CA 58.660 58.660 57.275 1.385 RESID 140 (K): CB 32.590 32.590 32.544 0.047 RESID 140 (K): H 7.858 7.858 7.500 0.358 RESID 141 (N): N 116.896 116.896 117.856 -0.960 RESID 141 (N): HA 4.551 4.551 4.484 0.067 RESID 141 (N): CA 54.600 54.600 53.837 0.763 RESID 141 (N): CB 38.550 38.550 39.239 -0.689 RESID 141 (N): H 8.011 8.011 7.818 0.193 RESID 142 (D): N 120.270 120.270 119.879 0.391 RESID 142 (D): HA 4.562 4.562 4.576 -0.014 RESID 142 (D): CA 55.800 55.800 52.718 3.082 RESID 142 (D): CB 40.920 40.920 43.863 -2.943 RESID 142 (D): H 8.012 8.012 8.055 -0.043 RESID 143 (L): N 120.828 120.828 120.497 0.331 RESID 143 (L): HA 4.290 4.290 4.383 -0.093 RESID 143 (L): CA 56.490 56.490 56.831 -0.341 RESID 143 (L): CB 42.370 42.370 42.141 0.229 RESID 143 (L): H 7.844 7.844 8.375 -0.531 RESID 144 (V): N 119.340 119.340 110.031 9.309 RESID 144 (V): HA 3.958 3.958 4.326 -0.368 RESID 144 (V): CA 63.680 63.680 62.242 1.438 RESID 144 (V): CB 32.170 32.170 31.552 0.617 RESID 144 (V): H 7.870 7.870 7.583 0.287 RESID 145 (K): N 119.706 119.706 119.348 0.358 RESID 145 (K): HA 4.219 4.219 4.518 -0.299 RESID 145 (K): CA 57.090 57.090 56.279 0.811 RESID 145 (K): CB 33.040 33.040 35.089 -2.049 RESID 145 (K): H 8.029 8.029 8.237 -0.208 RESID 146 (A): N 123.501 123.501 121.383 2.118 RESID 146 (A): HA 4.238 4.238 4.655 -0.417 RESID 146 (A): CA 53.170 53.170 50.841 2.329 RESID 146 (A): CB 18.860 18.860 21.538 -2.678 RESID 146 (A): H 8.113 8.113 8.095 0.018 RESID 147 (R): N 119.440 119.440 118.808 0.632 RESID 147 (R): CA 56.950 56.950 58.480 -1.530 RESID 147 (R): CB 31.590 31.590 30.907 0.683 RESID 147 (R): H 8.148 8.148 8.545 -0.397 RESID 148 (D): N 120.550 120.550 114.565 5.985 RESID 148 (D): HA 4.560 4.560 4.643 -0.083 RESID 148 (D): CA 54.780 54.780 52.606 2.174 RESID 148 (D): CB 40.880 40.880 42.754 -1.874 RESID 148 (D): H 8.241 8.241 7.551 0.690 RESID 149 (L): N 121.270 121.270 123.505 -2.235 RESID 149 (L): HA 4.234 4.234 4.269 -0.035 RESID 149 (L): CA 55.280 55.280 56.816 -1.536 RESID 149 (L): CB 42.004 42.004 41.339 0.665 RESID 149 (L): H 7.975 7.975 8.564 -0.589 RESID 150 (L): N 119.970 119.970 121.035 -1.065 RESID 150 (L): CA 55.500 55.500 55.659 -0.159 RESID 150 (L): CB 42.430 42.430 39.663 2.767 RESID 150 (L): H 7.882 7.882 9.402 -1.520 RESID 151 (D): N 120.490 120.490 118.820 1.670 RESID 151 (D): HA 4.221 4.221 4.415 -0.194 RESID 151 (D): CA 55.020 55.020 56.026 -1.006 RESID 151 (D): CB 41.400 41.400 41.684 -0.284 RESID 151 (D): H 8.125 8.125 7.895 0.230 RESID 152 (D): N 120.280 120.280 116.534 3.746 RESID 152 (D): HA 4.563 4.563 4.855 -0.292 RESID 152 (D): CA 54.500 54.500 53.854 0.646 RESID 152 (D): CB 41.050 41.050 43.315 -2.265 RESID 152 (D): H 8.178 8.178 8.053 0.125 RESID 153 (L): N 121.736 121.736 122.986 -1.250 RESID 153 (L): HA 4.241 4.241 4.656 -0.415 RESID 153 (L): CA 56.050 56.050 54.994 1.056 RESID 153 (L): CB 42.040 42.040 45.659 -3.619 RESID 153 (L): H 8.126 8.126 8.327 -0.201 RESID 155 (K): N 120.974 120.974 119.737 1.237 RESID 155 (K): HA 4.309 4.309 4.499 -0.190 RESID 155 (K): CA 56.100 56.100 56.051 0.049 RESID 155 (K): CB 32.930 32.930 31.255 1.675 RESID 155 (K): H 7.969 7.969 8.400 -0.431 RESID 156 (T): N 114.520 114.520 112.236 2.284 RESID 156 (T): HA 4.290 4.290 4.271 0.019 RESID 156 (T): CA 62.300 62.300 64.962 -2.662 RESID 156 (T): CB 69.670 69.670 68.272 1.398 RESID 156 (T): H 8.076 8.076 7.631 0.445 RESID 157 (L): N 120.050 120.050 120.481 -0.431 RESID 157 (L): HA 4.181 4.181 4.072 0.109 RESID 157 (L): CA 56.820 56.820 57.183 -0.363 RESID 157 (L): CB 43.300 43.300 42.011 1.289 RESID 157 (L): H 8.304 8.304 7.821 0.483 RESID 158 (D): N 124.410 124.410 118.211 6.199 RESID 158 (D): HA 4.511 4.511 4.703 -0.192 RESID 158 (D): CA 54.680 54.680 55.367 -0.688 RESID 158 (D): CB 40.695 40.695 42.398 -1.703 RESID 158 (D): H 7.975 7.975 8.212 -0.237 RESID 159 (K): N 128.070 128.070 121.947 6.123 RESID 159 (K): HA 4.317 4.317 4.311 0.006 RESID 159 (K): CA 56.140 56.140 55.791 0.349 RESID 159 (K): CB 32.780 32.780 31.049 1.731 RESID 159 (K): H 7.965 7.965 8.111 -0.146 N HA C CA CB H RESID 3 (N): 1.150 0.000 0.454 -0.713 -0.179 0.383 RESID 4 (N): -1.173 -0.197 0.903 1.745 -1.977 0.241 RESID 5 (H): -2.486 0.375 -0.224 -2.885 -0.608 -0.488 RESID 6 (E): 2.742 0.253 -0.729 -1.090 0.467 -0.529 RESID 7 (I): -0.111 0.125 -1.225 -0.687 0.285 0.785 RESID 8 (D): -0.322 0.092 0.675 -0.645 -0.179 -0.103 RESID 9 (T): 0.342 0.066 0.130 -0.622 0.228 0.136 RESID 10 (I): 1.196 0.280 2.685 -2.065 0.325 -0.373 RESID 11 (L): -2.319 0.540 0.598 -0.131 -0.138 -0.028 RESID 12 (S): -0.432 -0.133 0.293 -0.406 -0.501 0.316 RESID 13 (T): -2.542 -0.075 0.541 0.052 0.487 -0.224 RESID 14 (L): -1.778 0.403 -1.089 -0.909 0.781 -0.973 RESID 15 (R): 0.834 -1.521 -0.130 0.209 -0.587 0.141 RESID 16 (M): -2.772 -0.194 0.032 -0.358 -0.492 -0.764 RESID 17 (E): -1.694 -0.016 -0.921 -1.210 1.299 -1.113 RESID 18 (A): 0.244 -0.044 -0.168 -0.381 1.128 -0.320 RESID 19 (D): 3.224 -0.083 ----- 0.909 1.437 0.196 RESID 20 (P): ----- -0.517 0.733 -0.453 0.163 ----- RESID 21 (S): 1.497 -0.004 0.216 0.456 -0.297 0.417 RESID 22 (L): -0.763 0.548 0.705 -1.567 0.947 0.807 RESID 23 (H): 3.867 0.189 ----- 0.892 1.020 0.402 RESID 24 (P): ----- 0.105 0.314 0.300 -0.134 ----- RESID 25 (L): -3.471 -0.466 -1.748 -0.489 -0.316 -0.643 RESID 26 (F): -2.017 -0.456 0.624 3.404 1.163 -0.558 RESID 27 (E): -0.833 0.032 0.087 -0.614 0.007 -0.994 RESID 28 (Q): 0.308 -0.716 -1.516 0.101 -2.018 -0.794 RESID 29 (F): -2.852 0.142 -0.488 -5.304 -0.961 0.238 RESID 30 (E): -4.777 -0.104 -0.879 -0.483 0.533 -1.338 RESID 31 (K): -1.230 0.069 -0.404 0.289 1.133 -0.289 RESID 32 (F): -2.014 0.229 -0.040 -2.039 -0.331 0.678 RESID 33 (Y): -2.381 -0.272 0.053 0.251 0.127 -0.968 RESID 34 (E): 1.904 -0.422 0.222 -0.436 -0.596 -0.295 RESID 35 (E): -2.030 -0.196 -1.679 0.136 0.560 0.249 RESID 36 (K): -0.474 -0.368 0.213 -0.838 2.654 -0.484 RESID 37 (L): -0.565 0.340 0.385 -1.450 0.770 -0.299 RESID 38 (W): -1.450 0.756 0.840 -0.237 2.213 -0.234 RESID 39 (F): 3.759 0.207 0.666 0.685 0.566 1.503 RESID 40 (Q): 4.260 -0.255 0.281 1.709 -2.072 0.846 RESID 41 (L): -3.014 0.289 0.362 -0.001 -0.111 0.157 RESID 42 (S): 0.004 0.193 -0.819 -0.596 -0.156 0.385 RESID 43 (E): 1.768 0.007 -1.743 0.831 0.624 0.013 RESID 44 (S): 1.227 0.058 -0.223 1.568 0.240 -0.213 RESID 45 (L): 0.943 -0.333 0.225 0.806 -0.946 0.777 RESID 46 (T): 2.657 0.052 -1.295 0.017 0.603 0.562 RESID 47 (K): -3.349 0.058 0.251 -0.150 -0.037 -0.843 RESID 48 (F): -2.665 -0.178 -0.201 0.496 0.955 -0.527 RESID 49 (F): 0.313 -0.386 -3.710 1.120 0.167 0.417 RESID 50 (D): -4.693 0.310 -1.230 -2.041 0.646 -0.430 RESID 51 (D): 3.791 0.028 2.570 -0.556 1.659 -0.615 RESID 52 (A): 10.671 0.314 2.553 1.100 1.323 1.761 RESID 53 (K): -0.788 0.219 2.401 -1.036 1.220 0.769 RESID 54 (S): -1.194 -0.870 -0.004 0.475 -0.904 0.288 RESID 55 (T): -3.026 -0.534 ----- 1.817 -0.315 -1.366 RESID 56 (P): ----- 0.403 -1.207 -0.180 0.278 ----- RESID 57 (L): -1.996 0.446 -1.198 -3.184 3.295 0.012 RESID 58 (R): -0.458 -0.395 -1.737 5.014 1.670 -0.382 RESID 59 (L): -1.972 0.174 0.173 0.036 0.099 0.599 RESID 60 (R): -1.587 0.230 1.186 0.027 0.777 0.681 RESID 61 (L): 1.616 0.104 1.221 0.595 -0.033 1.012 RESID 62 (Y): 3.195 -0.149 -1.156 1.358 0.164 0.903 RESID 63 (D): -0.326 0.282 1.415 0.216 0.588 0.904 RESID 64 (N): -1.226 -0.054 -0.511 1.565 0.747 0.664 RESID 65 (F): -3.530 0.130 -2.157 -1.802 1.123 -0.070 RESID 66 (V): -2.728 0.040 -0.621 -0.789 -1.134 -0.925 RESID 67 (S): -4.940 1.462 -1.148 0.284 0.865 -0.332 RESID 68 (K): -2.774 0.128 0.815 -1.231 -1.224 -0.208 RESID 69 (F): 2.281 0.302 -0.039 1.169 -0.018 0.125 RESID 70 (Y): -2.329 -0.209 -4.058 -1.838 -0.570 -0.052 RESID 71 (D): 2.085 -0.760 -0.563 -0.542 -0.931 -0.475 RESID 72 (K): -0.977 -0.336 -0.750 -2.034 0.481 -0.209 RESID 73 (I): -0.573 -0.048 0.153 -0.240 -0.616 -0.521 RESID 74 (N): 3.402 -0.172 0.380 1.596 0.945 -0.109 RESID 75 (Q): 1.036 0.769 -0.838 0.818 1.171 0.404 RESID 76 (L): -0.759 0.105 0.961 0.689 -0.702 -0.044 RESID 77 (S): 0.532 -0.004 -3.032 0.899 -0.411 -0.044 RESID 78 (V): -1.352 -0.242 -0.082 2.185 0.892 0.047 RESID 79 (V): -5.921 -0.332 -0.390 -0.016 0.966 -0.563 RESID 80 (K): -1.552 -0.077 1.461 0.745 -0.583 -0.187 RESID 81 (Y): 2.627 0.405 0.669 -1.803 -1.796 0.776 RESID 82 (L): 2.064 -0.658 0.220 -0.082 -2.082 0.291 RESID 83 (L): 0.236 -0.060 -0.962 0.240 -1.504 0.445 RESID 84 (A): -0.998 0.263 0.168 -0.749 0.697 -0.248 RESID 85 (S): 0.421 -0.023 -2.965 -1.645 -0.087 -0.011 RESID 86 (L): -4.845 -0.041 0.924 -2.446 0.358 -1.008 RESID 87 (K): 2.996 -0.086 -2.207 0.481 0.610 -1.290 RESID 88 (D): -1.740 0.041 -2.240 -1.451 0.428 0.336 RESID 89 (S): -2.209 -0.072 2.023 -1.289 0.826 -0.009 RESID 90 (K): 7.596 0.362 0.369 -2.095 3.151 0.968 RESID 91 (D): 3.498 0.304 0.912 -0.006 -2.901 0.161 RESID 92 (F): 2.177 -0.413 ----- 3.257 0.072 -0.597 RESID 93 (D): -2.440 -0.173 2.266 2.554 -2.635 -0.373 RESID 94 (E): 2.576 0.467 0.464 -0.000 0.656 -1.047 RESID 95 (S): -0.528 0.220 -1.284 1.309 -0.680 0.411 RESID 96 (L): -1.858 -0.146 -0.259 0.773 -0.109 0.689 RESID 97 (K): -0.210 0.142 -0.670 -0.378 -0.544 -0.124 RESID 98 (Y): 0.389 -0.361 1.528 3.888 1.591 -0.110 RESID 99 (L): -0.145 -0.079 -1.470 0.572 0.699 0.452 RESID 100 (D): 0.300 0.045 1.296 -0.471 -0.061 0.058 RESID 101 (D): -0.183 -0.040 0.070 -0.405 -0.716 0.528 RESID 102 (L): 0.544 -0.031 0.380 -0.405 -2.006 -0.391 RESID 103 (K): -0.671 -0.420 -1.217 1.186 0.060 -0.432 RESID 104 (A): -1.309 0.190 -0.183 0.090 -0.417 0.363 RESID 105 (Q): 1.039 0.127 1.343 0.658 -0.287 0.233 RESID 106 (F): 4.069 0.001 0.541 -2.465 -1.037 0.624 RESID 107 (Q): -0.477 0.012 0.765 0.458 -0.059 1.289 RESID 108 (E): 0.974 0.015 1.433 0.010 -0.510 0.303 RESID 109 (L): 2.616 -0.288 1.960 2.401 -0.162 0.478 RESID 110 (D): -1.447 0.283 0.528 -1.751 -0.877 0.207 RESID 111 (S): 5.541 -0.012 -0.049 0.261 0.514 -0.395 RESID 112 (K): -1.083 -0.088 -1.967 -0.681 0.077 0.031 RESID 113 (K): -0.906 0.209 -1.973 -2.446 -0.086 0.051 RESID 114 (Q): 2.827 0.020 ----- 0.815 1.708 0.469 RESID 115 (R): 2.124 -0.096 ----- 0.479 0.942 0.616 RESID 116 (N): ----- 0.243 0.137 -0.030 1.682 ----- RESID 117 (N): -2.427 0.312 1.408 -0.718 1.349 0.144 RESID 118 (G): 2.679 ----- 1.439 0.315 ----- 0.950 RESID 119 (S): 3.487 -0.104 0.881 0.504 -0.311 -0.419 RESID 120 (K): 2.042 -0.174 ----- 0.752 -2.857 1.149 RESID 121 (D): -2.075 -0.033 ----- -0.515 0.677 -0.489 RESID 122 (H): ----- 0.044 -0.213 0.830 -3.363 ----- RESID 123 (G): 0.291 ----- 2.027 2.389 ----- -0.129 RESID 124 (D): -0.269 -0.002 -0.254 1.264 -0.802 0.897 RESID 125 (G): -5.648 ----- -1.462 0.666 ----- -0.253 RESID 126 (I): -2.036 -0.108 2.633 2.720 0.817 0.983 RESID 127 (L): -1.664 0.227 1.254 0.354 1.703 0.180 RESID 128 (L): -1.161 0.229 -2.439 -0.637 1.165 -0.448 RESID 129 (I): 3.331 -0.179 -0.470 1.522 0.807 0.948 RESID 130 (D): 0.099 0.252 1.744 0.147 -0.899 1.042 RESID 131 (S): 0.907 0.223 ----- -0.136 -0.482 0.334 RESID 132 (E): 2.999 -0.024 -1.022 -0.694 -0.047 0.009 RESID 133 (I): 5.891 -0.265 -0.832 1.531 0.833 0.774 RESID 134 (A): -1.970 0.274 1.390 -0.380 -0.926 -0.592 RESID 135 (R): 0.923 -0.059 0.214 -0.056 1.250 -0.710 RESID 136 (T): -0.088 -0.286 0.168 0.829 -0.873 0.259 RESID 137 (Y): -0.725 -0.128 0.005 1.012 -0.772 0.268 RESID 138 (L): -1.461 0.031 ----- -0.412 0.059 -0.921 RESID 139 (L): 1.075 -0.053 ----- 1.716 0.320 -0.686 RESID 140 (K): -1.562 -0.334 ----- 1.385 0.047 0.358 RESID 141 (N): -0.960 0.067 ----- 0.763 -0.689 0.193 RESID 142 (D): 0.391 -0.014 ----- 3.082 -2.943 -0.043 RESID 143 (L): 0.331 -0.093 ----- -0.341 0.229 -0.531 RESID 144 (V): 9.309 -0.368 ----- 1.438 0.617 0.287 RESID 145 (K): 0.358 -0.299 ----- 0.811 -2.049 -0.208 RESID 146 (A): 2.118 -0.417 ----- 2.329 -2.678 0.018 RESID 147 (R): 0.632 ----- ----- -1.530 0.683 -0.397 RESID 148 (D): 5.985 -0.083 ----- 2.174 -1.874 0.690 RESID 149 (L): -2.235 -0.035 ----- -1.536 0.665 -0.589 RESID 150 (L): -1.065 ----- ----- -0.159 2.767 -1.520 RESID 151 (D): 1.670 -0.194 ----- -1.006 -0.284 0.230 RESID 152 (D): 3.746 -0.292 ----- 0.646 -2.265 0.125 RESID 153 (L): -1.250 -0.415 ----- 1.056 -3.619 -0.201 RESID 155 (K): 1.237 -0.190 ----- 0.049 1.675 -0.431 RESID 156 (T): 2.284 0.019 ----- -2.662 1.398 0.445 RESID 157 (L): -0.431 0.109 ----- -0.363 1.289 0.483 RESID 158 (D): 6.199 -0.192 ----- -0.688 -1.703 -0.237 RESID 159 (K): 6.123 0.006 ----- 0.349 1.731 -0.146 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 152 Average Difference: -0.184 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 157 Average Difference: 0.012 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 127 Average Difference: 0.044 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 157 Average Difference: -0.063 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 154 Average Difference: -0.037 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 152 Average Difference: -0.020 +/- 0.604 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.248 -0.388 RESID 2 (F): HA 4.669 4.669 4.813 -0.144 RESID 2 (F): C 175.375 175.375 174.941 0.434 RESID 2 (F): CA 57.420 57.420 57.842 -0.422 RESID 2 (F): CB 39.560 39.560 39.402 0.158 RESID 2 (F): H 8.310 8.310 8.157 0.153 RESID 3 (N): N 120.218 120.218 116.543 3.675 RESID 3 (N): HA 4.660 4.660 4.798 -0.138 RESID 3 (N): C 174.878 174.878 174.614 0.264 RESID 3 (N): CA 53.830 53.830 52.413 1.417 RESID 3 (N): CB 39.494 39.494 41.066 -1.572 RESID 3 (N): H 8.600 8.600 8.596 0.004 RESID 4 (N): N 119.180 119.180 118.877 0.303 RESID 4 (N): HA 4.661 4.661 4.664 -0.003 RESID 4 (N): C 175.395 175.395 176.757 -1.362 RESID 4 (N): CA 54.060 54.060 55.011 -0.951 RESID 4 (N): CB 38.590 38.590 39.157 -0.568 RESID 4 (N): H 8.509 8.509 8.990 -0.481 RESID 5 (H): N 119.307 119.307 119.953 -0.646 RESID 5 (H): HA 4.605 4.605 4.295 0.310 RESID 5 (H): C 176.254 176.254 177.610 -1.356 RESID 5 (H): CA 57.540 57.540 60.201 -2.661 RESID 5 (H): CB 29.730 29.730 30.095 -0.365 RESID 5 (H): H 8.463 8.463 8.625 -0.162 RESID 6 (E): N 121.109 121.109 118.431 2.678 RESID 6 (E): HA 4.203 4.203 4.006 0.197 RESID 6 (E): C 178.146 178.146 179.111 -0.965 RESID 6 (E): CA 58.250 58.250 59.162 -0.912 RESID 6 (E): CB 29.800 29.800 29.615 0.185 RESID 6 (E): H 8.416 8.416 9.095 -0.679 RESID 7 (I): N 119.745 119.745 120.312 -0.567 RESID 7 (I): HA 3.883 3.883 3.752 0.131 RESID 7 (I): C 176.770 176.770 178.135 -1.365 RESID 7 (I): CA 62.600 62.600 63.674 -1.074 RESID 7 (I): CB 37.050 37.050 36.871 0.179 RESID 7 (I): H 8.218 8.218 7.451 0.767 RESID 8 (D): N 120.081 120.081 120.578 -0.497 RESID 8 (D): HA 4.333 4.333 4.350 -0.017 RESID 8 (D): C 178.870 178.870 178.284 0.586 RESID 8 (D): CA 57.170 57.170 57.864 -0.694 RESID 8 (D): CB 40.700 40.700 40.837 -0.137 RESID 8 (D): H 8.415 8.415 8.771 -0.356 RESID 9 (T): N 115.764 115.764 115.935 -0.171 RESID 9 (T): HA 4.035 4.035 4.039 -0.004 RESID 9 (T): C 176.620 176.620 176.769 -0.149 RESID 9 (T): CA 65.760 65.760 66.326 -0.565 RESID 9 (T): CB 68.760 68.760 68.703 0.058 RESID 9 (T): H 8.026 8.026 7.775 0.251 RESID 10 (I): N 123.792 123.792 122.733 1.059 RESID 10 (I): HA 3.836 3.836 3.655 0.181 RESID 10 (I): C 179.750 179.750 177.242 2.508 RESID 10 (I): CA 63.730 63.730 65.726 -1.996 RESID 10 (I): CB 38.240 38.240 37.867 0.373 RESID 10 (I): H 7.977 7.977 8.457 -0.480 RESID 11 (L): N 117.855 117.855 120.782 -2.927 RESID 11 (L): HA 3.979 3.979 3.814 0.165 RESID 11 (L): C 178.950 178.950 179.011 -0.061 RESID 11 (L): CA 57.840 57.840 57.984 -0.145 RESID 11 (L): CB 41.360 41.360 40.709 0.651 RESID 11 (L): H 8.301 8.301 8.510 -0.209 RESID 12 (S): N 114.650 114.650 114.861 -0.211 RESID 12 (S): HA 3.935 3.935 4.028 -0.093 RESID 12 (S): C 176.870 176.870 176.352 0.518 RESID 12 (S): CA 62.000 62.000 61.842 0.158 RESID 12 (S): CB 62.290 62.290 62.963 -0.673 RESID 12 (S): H 8.304 8.304 8.382 -0.078 RESID 13 (T): N 117.362 117.362 119.446 -2.084 RESID 13 (T): HA 3.907 3.907 3.993 -0.086 RESID 13 (T): C 176.600 176.600 175.891 0.709 RESID 13 (T): CA 66.290 66.290 66.513 -0.223 RESID 13 (T): CB 68.950 68.950 68.296 0.654 RESID 13 (T): H 7.881 7.881 8.147 -0.266 RESID 14 (L): N 120.121 120.121 121.579 -1.458 RESID 14 (L): HA 4.216 4.216 3.635 0.581 RESID 14 (L): C 177.610 177.610 178.659 -1.049 RESID 14 (L): CA 57.620 57.620 58.061 -0.441 RESID 14 (L): CB 41.830 41.830 40.500 1.330 RESID 14 (L): H 7.537 7.537 8.414 -0.877 RESID 15 (R): N 119.710 119.710 116.450 3.260 RESID 15 (R): HA 2.303 2.303 3.781 -1.478 RESID 15 (R): C 177.650 177.650 178.089 -0.439 RESID 15 (R): CA 59.050 59.050 58.942 0.108 RESID 15 (R): CB 29.780 29.780 30.269 -0.489 RESID 15 (R): H 8.026 8.026 7.935 0.091 RESID 16 (M): N 113.235 113.235 115.691 -2.456 RESID 16 (M): HA 4.083 4.083 4.245 -0.162 RESID 16 (M): C 177.880 177.880 177.703 0.177 RESID 16 (M): CA 57.670 57.670 57.971 -0.301 RESID 16 (M): CB 32.250 32.250 32.825 -0.575 RESID 16 (M): H 7.189 7.189 7.898 -0.709 RESID 17 (E): N 116.908 116.908 118.311 -1.403 RESID 17 (E): HA 4.289 4.289 4.300 -0.011 RESID 17 (E): C 176.330 176.330 176.968 -0.638 RESID 17 (E): CA 56.400 56.400 57.353 -0.953 RESID 17 (E): CB 31.660 31.660 30.375 1.284 RESID 17 (E): H 7.148 7.148 8.118 -0.970 RESID 18 (A): N 122.694 122.694 121.537 1.157 RESID 18 (A): HA 4.318 4.318 4.245 0.073 RESID 18 (A): C 176.850 176.850 177.096 -0.246 RESID 18 (A): CA 51.490 51.490 51.653 -0.163 RESID 18 (A): CB 21.132 21.132 19.955 1.177 RESID 18 (A): H 7.531 7.531 7.609 -0.078 RESID 19 (D): N 123.564 123.564 121.588 1.976 RESID 19 (D): HA 4.662 4.662 4.719 -0.057 RESID 19 (D): CA 53.170 53.170 52.626 0.544 RESID 19 (D): CB 43.650 43.650 42.370 1.280 RESID 19 (D): H 8.728 8.728 8.195 0.533 RESID 20 (P): HA 2.507 2.507 3.021 -0.514 RESID 20 (P): C 178.873 178.873 178.115 0.758 RESID 20 (P): CA 64.314 64.314 64.722 -0.407 RESID 20 (P): CB 31.850 31.850 31.652 0.198 RESID 21 (S): N 115.315 115.315 114.903 0.412 RESID 21 (S): HA 4.132 4.132 4.155 -0.023 RESID 21 (S): C 176.140 176.140 175.813 0.327 RESID 21 (S): CA 61.561 61.561 61.514 0.047 RESID 21 (S): CB 62.602 62.602 63.016 -0.414 RESID 21 (S): H 8.673 8.673 8.665 0.008 RESID 22 (L): N 118.660 118.660 119.754 -1.094 RESID 22 (L): HA 4.592 4.592 4.220 0.372 RESID 22 (L): C 178.530 178.530 177.596 0.934 RESID 22 (L): CA 54.410 54.410 55.488 -1.078 RESID 22 (L): CB 42.960 42.960 41.836 1.124 RESID 22 (L): H 8.408 8.408 7.880 0.528 RESID 23 (H): N 121.418 121.418 119.167 2.251 RESID 23 (H): HA 4.571 4.571 4.372 0.199 RESID 23 (H): CA 61.010 61.010 61.314 -0.304 RESID 23 (H): CB 28.960 28.960 27.679 1.281 RESID 23 (H): H 7.945 7.945 7.864 0.081 RESID 24 (P): HA 4.360 4.360 4.207 0.153 RESID 24 (P): C 179.200 179.200 178.591 0.609 RESID 24 (P): CA 66.250 66.250 66.231 0.019 RESID 24 (P): CB 31.370 31.370 31.328 0.042 RESID 25 (L): N 114.512 114.512 118.453 -3.941 RESID 25 (L): HA 3.683 3.683 4.036 -0.353 RESID 25 (L): C 177.400 177.400 177.975 -0.575 RESID 25 (L): CA 57.151 57.151 57.547 -0.396 RESID 25 (L): CB 40.740 40.740 41.404 -0.664 RESID 25 (L): H 7.201 7.201 7.428 -0.227 RESID 26 (F): N 115.083 115.083 118.332 -3.249 RESID 26 (F): HA 3.379 3.379 4.271 -0.892 RESID 26 (F): C 178.470 178.470 177.982 0.488 RESID 26 (F): CA 62.290 62.290 61.485 0.805 RESID 26 (F): CB 38.503 38.503 38.388 0.115 RESID 26 (F): H 7.249 7.249 8.078 -0.829 RESID 27 (E): N 119.115 119.115 119.606 -0.491 RESID 27 (E): HA 4.000 4.000 4.055 -0.055 RESID 27 (E): C 179.180 179.180 179.368 -0.188 RESID 27 (E): CA 59.310 59.310 59.775 -0.465 RESID 27 (E): CB 29.160 29.160 28.822 0.338 RESID 27 (E): H 7.303 7.303 8.642 -1.339 RESID 28 (Q): N 119.304 119.304 119.613 -0.309 RESID 28 (Q): HA 3.273 3.273 3.747 -0.474 RESID 28 (Q): C 177.270 177.270 178.129 -0.859 RESID 28 (Q): CA 58.750 58.750 58.466 0.284 RESID 28 (Q): CB 26.840 26.840 28.638 -1.798 RESID 28 (Q): H 7.099 7.099 7.732 -0.633 RESID 29 (F): N 117.236 117.236 121.545 -4.309 RESID 29 (F): HA 4.515 4.515 4.237 0.278 RESID 29 (F): C 177.500 177.500 177.020 0.480 RESID 29 (F): CA 56.550 56.550 61.638 -5.088 RESID 29 (F): CB 37.650 37.650 39.296 -1.646 RESID 29 (F): H 8.522 8.522 8.550 -0.028 RESID 30 (E): N 115.350 115.350 119.788 -4.438 RESID 30 (E): HA 3.832 3.832 3.926 -0.094 RESID 30 (E): C 177.860 177.860 178.543 -0.683 RESID 30 (E): CA 59.610 59.610 60.109 -0.499 RESID 30 (E): CB 30.210 30.210 29.474 0.736 RESID 30 (E): H 7.331 7.331 8.620 -1.289 RESID 31 (K): N 118.781 118.781 119.772 -0.991 RESID 31 (K): HA 4.066 4.066 3.957 0.109 RESID 31 (K): C 178.590 178.590 178.883 -0.293 RESID 31 (K): CA 58.790 58.790 59.394 -0.604 RESID 31 (K): CB 32.670 32.670 32.055 0.615 RESID 31 (K): H 7.571 7.571 7.580 -0.009 RESID 32 (F): N 115.669 115.669 117.971 -2.302 RESID 32 (F): HA 4.549 4.549 4.053 0.496 RESID 32 (F): C 178.050 178.050 177.876 0.174 RESID 32 (F): CA 58.010 58.010 60.423 -2.413 RESID 32 (F): CB 38.170 38.170 37.939 0.231 RESID 32 (F): H 8.930 8.930 8.201 0.729 RESID 33 (Y): N 118.327 118.327 119.825 -1.498 RESID 33 (Y): HA 3.809 3.809 3.708 0.101 RESID 33 (Y): C 178.300 178.300 178.157 0.143 RESID 33 (Y): CA 61.920 61.920 61.615 0.305 RESID 33 (Y): CB 38.700 38.700 38.402 0.298 RESID 33 (Y): H 8.079 8.079 8.497 -0.418 RESID 34 (E): N 121.381 121.381 119.688 1.693 RESID 34 (E): HA 3.822 3.822 3.940 -0.118 RESID 34 (E): C 178.400 178.400 178.155 0.245 RESID 34 (E): CA 59.640 59.640 58.944 0.696 RESID 34 (E): CB 29.035 29.035 29.612 -0.577 RESID 34 (E): H 8.034 8.034 8.224 -0.190 RESID 35 (E): N 114.457 114.457 117.360 -2.903 RESID 35 (E): HA 4.099 4.099 4.140 -0.041 RESID 35 (E): C 174.250 174.250 175.386 -1.136 RESID 35 (E): CA 56.050 56.050 56.092 -0.042 RESID 35 (E): CB 30.290 30.290 29.363 0.927 RESID 35 (E): H 7.775 7.775 7.810 -0.035 RESID 36 (K): N 116.469 116.469 114.603 1.866 RESID 36 (K): HA 1.932 1.932 2.440 -0.508 RESID 36 (K): C 174.800 174.800 174.953 -0.153 RESID 36 (K): CA 55.810 55.810 56.946 -1.136 RESID 36 (K): CB 32.640 32.640 28.909 3.731 RESID 36 (K): H 7.211 7.211 7.467 -0.256 RESID 37 (L): N 120.632 120.632 120.938 -0.306 RESID 37 (L): HA 4.378 4.378 3.970 0.408 RESID 37 (L): C 177.040 177.040 176.526 0.514 RESID 37 (L): CA 51.720 51.720 53.297 -1.577 RESID 37 (L): CB 39.610 39.610 39.853 -0.243 RESID 37 (L): H 7.888 7.888 8.082 -0.194 RESID 38 (W): N 120.793 120.793 120.782 0.011 RESID 38 (W): HA 4.300 4.300 3.788 0.512 RESID 38 (W): C 178.610 178.610 177.803 0.807 RESID 38 (W): CA 59.180 59.180 60.265 -1.085 RESID 38 (W): CB 30.350 30.350 28.272 2.078 RESID 38 (W): H 6.682 6.682 7.304 -0.622 RESID 39 (F): N 120.261 120.261 116.583 3.678 RESID 39 (F): HA 4.346 4.346 4.198 0.148 RESID 39 (F): C 178.660 178.660 178.067 0.593 RESID 39 (F): CA 61.920 61.920 61.530 0.390 RESID 39 (F): CB 38.090 38.090 37.772 0.318 RESID 39 (F): H 8.994 8.994 7.700 1.294 RESID 40 (Q): N 122.518 122.518 118.667 3.851 RESID 40 (Q): HA 3.660 3.660 3.893 -0.233 RESID 40 (Q): C 178.620 178.620 178.378 0.242 RESID 40 (Q): CA 59.880 59.880 58.176 1.704 RESID 40 (Q): CB 25.511 25.511 27.621 -2.110 RESID 40 (Q): H 8.455 8.455 7.641 0.814 RESID 41 (L): N 119.549 119.549 122.343 -2.794 RESID 41 (L): HA 4.354 4.354 4.295 0.059 RESID 41 (L): C 178.570 178.570 178.547 0.023 RESID 41 (L): CA 58.200 58.200 58.222 -0.022 RESID 41 (L): CB 41.620 41.620 42.137 -0.517 RESID 41 (L): H 8.560 8.560 8.232 0.328 RESID 42 (S): N 115.395 115.395 115.684 -0.289 RESID 42 (S): HA 4.554 4.554 4.547 0.007 RESID 42 (S): C 176.160 176.160 177.124 -0.964 RESID 42 (S): CA 61.680 61.680 62.246 -0.566 RESID 42 (S): CB 62.800 62.800 63.107 -0.307 RESID 42 (S): H 8.538 8.538 8.313 0.225 RESID 43 (E): N 124.101 124.101 122.448 1.653 RESID 43 (E): HA 4.152 4.152 4.168 -0.016 RESID 43 (E): C 177.360 177.360 179.140 -1.780 RESID 43 (E): CA 60.190 60.190 59.369 0.821 RESID 43 (E): CB 29.750 29.750 29.053 0.697 RESID 43 (E): H 7.823 7.823 8.143 -0.320 RESID 44 (S): N 118.030 118.030 117.010 1.020 RESID 44 (S): HA 4.373 4.373 4.320 0.053 RESID 44 (S): C 176.600 176.600 176.965 -0.365 RESID 44 (S): CA 63.680 63.680 62.368 1.312 RESID 44 (S): CB 63.200 63.200 63.030 0.170 RESID 44 (S): H 8.275 8.275 8.510 -0.235 RESID 45 (L): N 122.600 122.600 121.428 1.172 RESID 45 (L): HA 4.005 4.005 4.160 -0.155 RESID 45 (L): C 178.640 178.640 178.862 -0.222 RESID 45 (L): CA 58.240 58.240 57.535 0.705 RESID 45 (L): CB 40.420 40.420 41.281 -0.861 RESID 45 (L): H 8.931 8.931 8.552 0.379 RESID 46 (T): N 119.400 119.400 117.318 2.082 RESID 46 (T): HA 4.269 4.269 4.184 0.085 RESID 46 (T): C 175.550 175.550 176.532 -0.982 RESID 46 (T): CA 67.630 67.630 67.602 0.028 RESID 46 (T): CB 69.180 69.180 68.353 0.827 RESID 46 (T): H 8.965 8.965 8.556 0.409 RESID 47 (K): N 119.092 119.092 122.566 -3.474 RESID 47 (K): HA 4.148 4.148 4.102 0.046 RESID 47 (K): C 179.140 179.140 178.828 0.312 RESID 47 (K): CA 59.600 59.600 59.821 -0.221 RESID 47 (K): CB 32.380 32.380 32.380 0.000 RESID 47 (K): H 7.570 7.570 8.396 -0.826 RESID 48 (F): N 118.804 118.804 121.160 -2.356 RESID 48 (F): HA 3.895 3.895 4.230 -0.335 RESID 48 (F): C 177.500 177.500 176.941 0.559 RESID 48 (F): CA 62.250 62.250 58.330 3.921 RESID 48 (F): CB 40.060 40.060 38.651 1.409 RESID 48 (F): H 8.078 8.078 8.088 -0.010 RESID 49 (F): N 118.774 118.774 120.376 -1.602 RESID 49 (F): HA 3.800 3.800 3.973 -0.173 RESID 49 (F): C 174.500 174.500 177.133 -2.633 RESID 49 (F): CA 63.160 63.160 61.092 2.068 RESID 49 (F): CB 38.850 38.850 39.380 -0.530 RESID 49 (F): H 9.302 9.302 8.659 0.643 RESID 50 (D): N 115.369 115.369 118.656 -3.287 RESID 50 (D): HA 4.754 4.754 4.328 0.426 RESID 50 (D): C 176.390 176.390 177.757 -1.367 RESID 50 (D): CA 54.540 54.540 56.266 -1.726 RESID 50 (D): CB 41.590 41.590 41.277 0.313 RESID 50 (D): H 7.704 7.704 7.967 -0.263 RESID 51 (D): N 122.112 122.112 118.975 3.137 RESID 51 (D): HA 4.495 4.495 4.487 0.008 RESID 51 (D): C 178.340 178.340 176.703 1.637 RESID 51 (D): CA 54.170 54.170 54.847 -0.677 RESID 51 (D): CB 42.800 42.800 41.484 1.316 RESID 51 (D): H 7.152 7.152 8.181 -1.029 RESID 52 (A): N 132.490 132.490 119.218 13.272 RESID 52 (A): HA 3.983 3.983 3.734 0.249 RESID 52 (A): C 180.230 180.230 178.382 1.848 RESID 52 (A): CA 55.320 55.320 53.118 2.202 RESID 52 (A): CB 18.849 18.849 16.953 1.896 RESID 52 (A): H 9.237 9.237 8.082 1.155 RESID 53 (K): N 115.706 115.706 120.162 -4.456 RESID 53 (K): HA 4.198 4.198 4.110 0.088 RESID 53 (K): C 178.610 178.610 176.799 1.811 RESID 53 (K): CA 57.516 57.516 58.303 -0.787 RESID 53 (K): CB 32.541 32.541 32.871 -0.330 RESID 53 (K): H 9.529 9.529 8.056 1.473 RESID 54 (S): N 113.307 113.307 111.139 2.168 RESID 54 (S): HA 3.820 3.820 4.758 -0.938 RESID 54 (S): C 175.130 175.130 173.926 1.204 RESID 54 (S): CA 58.380 58.380 57.961 0.419 RESID 54 (S): CB 63.740 63.740 63.610 0.130 RESID 54 (S): H 8.475 8.475 8.344 0.131 RESID 55 (T): N 117.143 117.143 120.897 -3.754 RESID 55 (T): HA 3.570 3.570 3.697 -0.127 RESID 55 (T): CA 70.110 70.110 69.323 0.786 RESID 55 (T): CB 66.730 66.730 67.428 -0.698 RESID 55 (T): H 7.345 7.345 7.741 -0.396 RESID 56 (P): HA 4.685 4.685 4.172 0.513 RESID 56 (P): C 177.270 177.270 178.722 -1.452 RESID 56 (P): CA 65.560 65.560 66.034 -0.474 RESID 56 (P): CB 31.554 31.554 31.411 0.143 RESID 57 (L): N 116.602 116.602 118.242 -1.640 RESID 57 (L): HA 4.528 4.528 3.927 0.601 RESID 57 (L): C 176.870 176.870 179.092 -2.222 RESID 57 (L): CA 54.527 54.527 57.646 -3.119 RESID 57 (L): CB 44.870 44.870 41.371 3.499 RESID 57 (L): H 8.410 8.410 8.480 -0.070 RESID 58 (R): N 117.730 117.730 119.113 -1.383 RESID 58 (R): HA 3.816 3.816 4.135 -0.319 RESID 58 (R): C 176.710 176.710 178.542 -1.832 RESID 58 (R): CA 62.480 62.480 58.933 3.547 RESID 58 (R): CB 30.985 30.985 29.884 1.101 RESID 58 (R): H 7.307 7.307 8.088 -0.781 RESID 59 (L): N 119.360 119.360 120.643 -1.283 RESID 59 (L): HA 4.217 4.217 4.000 0.217 RESID 59 (L): C 178.830 178.830 178.933 -0.103 RESID 59 (L): CA 58.230 58.230 58.155 0.075 RESID 59 (L): CB 41.360 41.360 41.454 -0.094 RESID 59 (L): H 8.927 8.927 8.022 0.905 RESID 60 (R): N 117.051 117.051 118.740 -1.689 RESID 60 (R): HA 4.271 4.271 4.097 0.174 RESID 60 (R): C 179.900 179.900 178.897 1.003 RESID 60 (R): CA 59.480 59.480 58.831 0.649 RESID 60 (R): CB 30.650 30.650 29.501 1.149 RESID 60 (R): H 8.298 8.298 7.721 0.577 RESID 61 (L): N 121.560 121.560 120.291 1.269 RESID 61 (L): HA 3.980 3.980 4.003 -0.023 RESID 61 (L): C 180.120 180.120 178.872 1.248 RESID 61 (L): CA 58.330 58.330 57.901 0.429 RESID 61 (L): CB 41.640 41.640 41.728 -0.088 RESID 61 (L): H 8.416 8.416 7.544 0.872 RESID 62 (Y): N 123.523 123.523 120.469 3.054 RESID 62 (Y): HA 3.949 3.949 4.076 -0.127 RESID 62 (Y): C 176.620 176.620 177.782 -1.162 RESID 62 (Y): CA 62.940 62.940 61.456 1.484 RESID 62 (Y): CB 38.540 38.540 38.265 0.275 RESID 62 (Y): H 9.475 9.475 8.711 0.764 RESID 63 (D): N 118.115 118.115 118.443 -0.328 RESID 63 (D): HA 4.371 4.371 3.954 0.417 RESID 63 (D): C 178.850 178.850 178.097 0.753 RESID 63 (D): CA 57.250 57.250 57.204 0.046 RESID 63 (D): CB 41.830 41.830 41.224 0.606 RESID 63 (D): H 9.316 9.316 8.453 0.863 RESID 64 (N): N 112.269 112.269 113.488 -1.219 RESID 64 (N): HA 4.740 4.740 4.803 -0.063 RESID 64 (N): C 173.600 173.600 174.270 -0.670 RESID 64 (N): CA 54.390 54.390 52.879 1.511 RESID 64 (N): CB 40.582 40.582 39.916 0.666 RESID 64 (N): H 8.247 8.247 7.646 0.601 RESID 65 (F): N 117.496 117.496 121.090 -3.594 RESID 65 (F): HA 4.951 4.951 4.729 0.222 RESID 65 (F): C 173.620 173.620 176.349 -2.729 RESID 65 (F): CA 58.411 58.411 60.603 -2.192 RESID 65 (F): CB 41.930 41.930 40.767 1.163 RESID 65 (F): H 7.862 7.862 7.965 -0.103 RESID 66 (V): N 117.620 117.620 120.136 -2.516 RESID 66 (V): HA 2.413 2.413 2.680 -0.267 RESID 66 (V): C 176.390 176.390 177.309 -0.919 RESID 66 (V): CA 65.490 65.490 66.243 -0.753 RESID 66 (V): CB 30.340 30.340 31.534 -1.194 RESID 66 (V): H 7.831 7.831 8.773 -0.942 RESID 67 (S): N 110.222 110.222 114.939 -4.717 RESID 67 (S): HA 3.415 3.415 2.960 0.455 RESID 67 (S): C 174.940 174.940 175.346 -0.406 RESID 67 (S): CA 60.310 60.310 60.237 0.073 RESID 67 (S): CB 62.740 62.740 62.181 0.559 RESID 67 (S): H 7.379 7.379 7.582 -0.203 RESID 68 (K): N 118.440 118.440 119.922 -1.482 RESID 68 (K): HA 4.138 4.138 4.017 0.121 RESID 68 (K): C 177.590 177.590 177.343 0.247 RESID 68 (K): CA 56.777 56.777 58.026 -1.249 RESID 68 (K): CB 31.650 31.650 33.046 -1.396 RESID 68 (K): H 7.125 7.125 7.393 -0.268 RESID 69 (F): N 113.589 113.589 112.769 0.820 RESID 69 (F): HA 4.838 4.838 4.576 0.262 RESID 69 (F): C 175.910 175.910 175.781 0.129 RESID 69 (F): CA 56.180 56.180 55.807 0.373 RESID 69 (F): CB 37.750 37.750 37.989 -0.239 RESID 69 (F): H 7.276 7.276 7.297 -0.021 RESID 70 (Y): N 120.233 120.233 120.590 -0.357 RESID 70 (Y): HA 3.890 3.890 4.278 -0.388 RESID 70 (Y): C 173.710 173.710 176.303 -2.593 RESID 70 (Y): CA 60.020 60.020 56.903 3.117 RESID 70 (Y): CB 37.590 37.590 36.830 0.760 RESID 70 (Y): H 7.055 7.055 7.409 -0.354 RESID 71 (D): N 115.241 115.241 119.468 -4.227 RESID 71 (D): HA 4.046 4.046 4.568 -0.522 RESID 71 (D): C 176.500 176.500 177.114 -0.614 RESID 71 (D): CA 53.490 53.490 56.148 -2.658 RESID 71 (D): CB 39.930 39.930 40.794 -0.864 RESID 71 (D): H 8.193 8.193 8.764 -0.571 RESID 72 (K): N 117.453 117.453 117.294 0.159 RESID 72 (K): HA 3.965 3.965 4.430 -0.465 RESID 72 (K): C 175.720 175.720 176.194 -0.474 RESID 72 (K): CA 54.580 54.580 55.373 -0.793 RESID 72 (K): CB 32.880 32.880 32.392 0.488 RESID 72 (K): H 7.737 7.737 8.115 -0.378 RESID 73 (I): N 112.683 112.683 114.191 -1.508 RESID 73 (I): HA 4.490 4.490 4.557 -0.067 RESID 73 (I): C 174.170 174.170 174.362 -0.192 RESID 73 (I): CA 58.390 58.390 59.001 -0.611 RESID 73 (I): CB 40.700 40.700 41.252 -0.552 RESID 73 (I): H 6.776 6.776 7.271 -0.495 RESID 74 (N): N 122.212 122.212 119.959 2.253 RESID 74 (N): HA 4.379 4.379 4.602 -0.223 RESID 74 (N): C 176.870 176.870 176.709 0.161 RESID 74 (N): CA 55.140 55.140 53.394 1.746 RESID 74 (N): CB 39.900 39.900 38.855 1.045 RESID 74 (N): H 8.615 8.615 8.733 -0.118 RESID 75 (Q): N 125.170 125.170 124.538 0.632 RESID 75 (Q): HA 4.178 4.178 3.668 0.510 RESID 75 (Q): C 176.850 176.850 177.618 -0.768 RESID 75 (Q): CA 59.660 59.660 58.768 0.892 RESID 75 (Q): CB 29.240 29.240 28.463 0.777 RESID 75 (Q): H 9.034 9.034 8.746 0.288 RESID 76 (L): N 117.920 117.920 118.122 -0.202 RESID 76 (L): HA 3.965 3.965 3.933 0.032 RESID 76 (L): C 179.680 179.680 178.711 0.969 RESID 76 (L): CA 57.470 57.470 57.056 0.414 RESID 76 (L): CB 40.460 40.460 41.354 -0.894 RESID 76 (L): H 8.090 8.090 8.044 0.046 RESID 77 (S): N 116.225 116.225 115.914 0.311 RESID 77 (S): HA 3.922 3.922 3.763 0.159 RESID 77 (S): C 172.930 172.930 175.824 -2.894 RESID 77 (S): CA 62.290 62.290 61.559 0.731 RESID 77 (S): CB 62.500 62.500 62.800 -0.300 RESID 77 (S): H 7.510 7.510 7.518 -0.008 RESID 78 (V): N 117.910 117.910 121.401 -3.491 RESID 78 (V): HA 3.144 3.144 3.311 -0.167 RESID 78 (V): C 177.380 177.380 177.068 0.312 RESID 78 (V): CA 67.540 67.540 65.807 1.733 RESID 78 (V): CB 31.660 31.660 32.029 -0.369 RESID 78 (V): H 7.315 7.315 7.251 0.064 RESID 79 (V): N 115.795 115.795 116.912 -1.117 RESID 79 (V): HA 3.296 3.296 3.583 -0.287 RESID 79 (V): C 177.190 177.190 177.194 -0.004 RESID 79 (V): CA 67.010 67.010 66.330 0.680 RESID 79 (V): CB 31.760 31.760 31.114 0.646 RESID 79 (V): H 7.571 7.571 7.666 -0.095 RESID 80 (K): N 119.090 119.090 121.244 -2.154 RESID 80 (K): HA 3.770 3.770 3.864 -0.094 RESID 80 (K): C 180.080 180.080 179.070 1.010 RESID 80 (K): CA 60.410 60.410 59.690 0.720 RESID 80 (K): CB 31.495 31.495 31.684 -0.189 RESID 80 (K): H 7.762 7.762 7.750 0.012 RESID 81 (Y): N 120.664 120.664 118.203 2.461 RESID 81 (Y): HA 3.760 3.760 4.415 -0.655 RESID 81 (Y): C 178.834 178.834 178.364 0.470 RESID 81 (Y): CA 57.120 57.120 59.370 -2.250 RESID 81 (Y): CB 35.720 35.720 37.413 -1.693 RESID 81 (Y): H 8.320 8.320 7.665 0.655 RESID 82 (L): N 122.470 122.470 120.908 1.562 RESID 82 (L): HA 3.246 3.246 3.983 -0.737 RESID 82 (L): C 178.815 178.815 178.656 0.159 RESID 82 (L): CA 57.860 57.860 57.721 0.140 RESID 82 (L): CB 39.270 39.270 41.214 -1.944 RESID 82 (L): H 7.958 7.958 7.643 0.315 RESID 83 (L): N 119.300 119.300 120.186 -0.886 RESID 83 (L): HA 3.709 3.709 3.863 -0.154 RESID 83 (L): C 177.820 177.820 178.994 -1.174 RESID 83 (L): CA 58.710 58.710 58.063 0.647 RESID 83 (L): CB 39.710 39.710 40.486 -0.776 RESID 83 (L): H 8.892 8.892 8.660 0.232 RESID 84 (A): N 119.895 119.895 120.795 -0.900 RESID 84 (A): HA 4.248 4.248 3.909 0.339 RESID 84 (A): C 180.330 180.330 179.705 0.625 RESID 84 (A): CA 54.730 54.730 55.555 -0.825 RESID 84 (A): CB 18.810 18.810 17.936 0.874 RESID 84 (A): H 8.169 8.169 8.653 -0.484 RESID 85 (S): N 115.940 115.940 115.456 0.484 RESID 85 (S): HA 4.343 4.343 4.149 0.194 RESID 85 (S): C 173.900 173.900 176.762 -2.862 RESID 85 (S): CA 60.480 60.480 62.314 -1.834 RESID 85 (S): CB 63.200 63.200 62.929 0.271 RESID 85 (S): H 7.820 7.820 7.715 0.105 RESID 86 (L): N 118.282 118.282 122.303 -4.021 RESID 86 (L): HA 4.225 4.225 4.073 0.152 RESID 86 (L): C 178.170 178.170 178.222 -0.052 RESID 86 (L): CA 54.610 54.610 57.817 -3.207 RESID 86 (L): CB 42.156 42.156 41.301 0.855 RESID 86 (L): H 7.568 7.568 8.351 -0.783 RESID 87 (K): N 121.521 121.521 118.874 2.647 RESID 87 (K): HA 4.028 4.028 4.050 -0.022 RESID 87 (K): C 176.880 176.880 179.664 -2.784 RESID 87 (K): CA 59.176 59.176 59.013 0.163 RESID 87 (K): CB 32.259 32.259 31.858 0.401 RESID 87 (K): H 7.125 7.125 8.204 -1.079 RESID 88 (D): N 117.605 117.605 119.884 -2.279 RESID 88 (D): HA 4.668 4.668 4.467 0.201 RESID 88 (D): C 175.600 175.600 177.830 -2.230 RESID 88 (D): CA 54.600 54.600 56.718 -2.118 RESID 88 (D): CB 40.867 40.867 40.804 0.063 RESID 88 (D): H 8.358 8.358 8.176 0.182 RESID 89 (S): N 113.811 113.811 115.336 -1.525 RESID 89 (S): HA 4.237 4.237 4.275 -0.038 RESID 89 (S): C 176.040 176.040 174.257 1.783 RESID 89 (S): CA 58.260 58.260 59.870 -1.610 RESID 89 (S): CB 63.831 63.831 63.243 0.588 RESID 89 (S): H 7.561 7.561 7.850 -0.289 RESID 90 (K): N 125.490 125.490 115.581 9.909 RESID 90 (K): HA 4.105 4.105 3.979 0.126 RESID 90 (K): C 175.110 175.110 175.633 -0.523 RESID 90 (K): CA 55.080 55.080 57.599 -2.519 RESID 90 (K): CB 32.142 32.142 29.281 2.861 RESID 90 (K): H 8.723 8.723 7.648 1.075 RESID 91 (D): N 120.393 120.393 120.629 -0.236 RESID 91 (D): HA 4.651 4.651 4.652 -0.001 RESID 91 (D): C 176.100 176.100 176.402 -0.302 RESID 91 (D): CA 52.200 52.200 52.141 0.059 RESID 91 (D): CB 40.700 40.700 41.331 -0.631 RESID 91 (D): H 7.924 7.924 7.575 0.349 RESID 92 (F): N 122.620 122.620 124.345 -1.725 RESID 92 (F): HA 4.364 4.364 4.341 0.023 RESID 92 (F): CA 60.200 60.200 59.259 0.941 RESID 92 (F): CB 39.800 39.800 38.228 1.572 RESID 92 (F): H 7.823 7.823 8.249 -0.426 RESID 93 (D): N 117.970 117.970 121.115 -3.145 RESID 93 (D): HA 4.471 4.471 4.472 -0.001 RESID 93 (D): C 179.160 179.160 178.356 0.804 RESID 93 (D): CA 57.860 57.860 57.496 0.364 RESID 93 (D): CB 40.310 40.310 40.747 -0.437 RESID 93 (D): H 8.309 8.309 7.814 0.495 RESID 94 (E): N 123.150 123.150 119.966 3.184 RESID 94 (E): HA 4.136 4.136 3.902 0.234 RESID 94 (E): C 178.700 178.700 179.149 -0.449 RESID 94 (E): CA 59.340 59.340 59.515 -0.175 RESID 94 (E): CB 29.860 29.860 29.665 0.195 RESID 94 (E): H 7.884 7.884 8.855 -0.971 RESID 95 (S): N 115.910 115.910 116.458 -0.548 RESID 95 (S): HA 4.326 4.326 4.325 0.001 RESID 95 (S): C 175.360 175.360 176.511 -1.151 RESID 95 (S): CA 62.500 62.500 62.197 0.303 RESID 95 (S): CB 62.230 62.230 62.889 -0.659 RESID 95 (S): H 8.181 8.181 7.992 0.189 RESID 96 (L): N 119.630 119.630 123.577 -3.947 RESID 96 (L): HA 3.900 3.900 3.985 -0.085 RESID 96 (L): C 178.170 178.170 178.297 -0.127 RESID 96 (L): CA 58.330 58.330 57.892 0.438 RESID 96 (L): CB 41.550 41.550 41.322 0.228 RESID 96 (L): H 8.238 8.238 8.238 0.000 RESID 97 (K): N 120.131 120.131 118.359 1.772 RESID 97 (K): HA 4.063 4.063 3.896 0.167 RESID 97 (K): C 178.800 178.800 179.267 -0.467 RESID 97 (K): CA 59.460 59.460 60.185 -0.725 RESID 97 (K): CB 31.660 31.660 32.236 -0.576 RESID 97 (K): H 7.585 7.585 7.910 -0.325 RESID 98 (Y): N 117.727 117.727 118.476 -0.749 RESID 98 (Y): HA 4.060 4.060 4.244 -0.184 RESID 98 (Y): C 179.900 179.900 178.220 1.680 RESID 98 (Y): CA 63.130 63.130 61.775 1.355 RESID 98 (Y): CB 39.240 39.240 38.361 0.879 RESID 98 (Y): H 8.034 8.034 8.577 -0.543 RESID 99 (L): N 120.667 120.667 118.721 1.946 RESID 99 (L): HA 3.908 3.908 4.256 -0.348 RESID 99 (L): C 177.440 177.440 179.041 -1.601 RESID 99 (L): CA 58.560 58.560 56.244 2.316 RESID 99 (L): CB 42.040 42.040 41.025 1.016 RESID 99 (L): H 8.224 8.224 8.009 0.215 RESID 100 (D): N 119.480 119.480 122.300 -2.820 RESID 100 (D): HA 4.330 4.330 4.304 0.026 RESID 100 (D): C 179.770 179.770 177.685 2.085 RESID 100 (D): CA 57.530 57.530 58.394 -0.864 RESID 100 (D): CB 40.844 40.844 40.929 -0.085 RESID 100 (D): H 8.606 8.606 8.714 -0.108 RESID 101 (D): N 120.060 120.060 119.984 0.076 RESID 101 (D): HA 4.365 4.365 4.409 -0.044 RESID 101 (D): C 178.410 178.410 178.378 0.032 RESID 101 (D): CA 57.020 57.020 57.226 -0.206 RESID 101 (D): CB 40.340 40.340 41.122 -0.782 RESID 101 (D): H 8.459 8.459 7.845 0.614 RESID 102 (L): N 121.600 121.600 121.160 0.440 RESID 102 (L): HA 3.897 3.897 3.979 -0.082 RESID 102 (L): C 178.890 178.890 178.344 0.546 RESID 102 (L): CA 57.238 57.238 57.521 -0.283 RESID 102 (L): CB 39.830 39.830 41.690 -1.860 RESID 102 (L): H 7.698 7.698 7.980 -0.282 RESID 103 (K): N 119.150 119.150 119.769 -0.619 RESID 103 (K): HA 3.601 3.601 4.003 -0.402 RESID 103 (K): C 177.630 177.630 178.788 -1.158 RESID 103 (K): CA 60.630 60.630 59.717 0.913 RESID 103 (K): CB 32.340 32.340 32.188 0.152 RESID 103 (K): H 8.128 8.128 8.484 -0.356 RESID 104 (A): N 119.949 119.949 121.790 -1.841 RESID 104 (A): HA 4.211 4.211 4.009 0.202 RESID 104 (A): C 179.710 179.710 179.539 0.171 RESID 104 (A): CA 55.120 55.120 55.294 -0.174 RESID 104 (A): CB 17.844 17.844 18.153 -0.309 RESID 104 (A): H 8.119 8.119 7.923 0.196 RESID 105 (Q): N 119.420 119.420 118.968 0.452 RESID 105 (Q): HA 4.079 4.079 4.014 0.065 RESID 105 (Q): C 179.850 179.850 178.488 1.362 RESID 105 (Q): CA 58.910 58.910 58.530 0.380 RESID 105 (Q): CB 27.850 27.850 28.149 -0.299 RESID 105 (Q): H 8.023 8.023 8.085 -0.062 RESID 106 (F): N 119.920 119.920 119.381 0.539 RESID 106 (F): HA 4.340 4.340 4.082 0.258 RESID 106 (F): C 178.010 178.010 178.039 -0.029 RESID 106 (F): CA 57.330 57.330 61.040 -3.710 RESID 106 (F): CB 37.200 37.200 38.209 -1.009 RESID 106 (F): H 8.541 8.541 8.147 0.394 RESID 107 (Q): N 118.943 118.943 119.557 -0.614 RESID 107 (Q): HA 4.094 4.094 3.871 0.223 RESID 107 (Q): C 179.370 179.370 178.463 0.907 RESID 107 (Q): CA 59.270 59.270 59.737 -0.467 RESID 107 (Q): CB 28.490 28.490 28.588 -0.098 RESID 107 (Q): H 8.753 8.753 8.863 -0.110 RESID 108 (E): N 121.230 121.230 117.954 3.276 RESID 108 (E): HA 4.141 4.141 4.152 -0.011 RESID 108 (E): C 179.460 179.460 178.351 1.109 RESID 108 (E): CA 59.100 59.100 58.456 0.644 RESID 108 (E): CB 29.220 29.220 29.675 -0.455 RESID 108 (E): H 8.183 8.183 8.072 0.111 RESID 109 (L): N 120.196 120.196 119.564 0.632 RESID 109 (L): HA 4.087 4.087 4.246 -0.159 RESID 109 (L): C 179.600 179.600 178.099 1.501 RESID 109 (L): CA 58.010 58.010 57.314 0.696 RESID 109 (L): CB 41.660 41.660 42.577 -0.917 RESID 109 (L): H 7.988 7.988 7.630 0.358 RESID 110 (D): N 119.355 119.355 119.617 -0.262 RESID 110 (D): HA 4.594 4.594 4.360 0.234 RESID 110 (D): C 178.110 178.110 178.182 -0.072 RESID 110 (D): CA 56.360 56.360 57.774 -1.414 RESID 110 (D): CB 40.220 40.220 41.023 -0.803 RESID 110 (D): H 7.962 7.962 8.870 -0.908 RESID 111 (S): N 115.990 115.990 112.748 3.242 RESID 111 (S): HA 4.345 4.345 4.277 0.068 RESID 111 (S): C 175.640 175.640 175.778 -0.138 RESID 111 (S): CA 60.490 60.490 61.413 -0.923 RESID 111 (S): CB 63.225 63.225 62.775 0.450 RESID 111 (S): H 8.067 8.067 8.429 -0.362 RESID 112 (K): N 120.764 120.764 123.069 -2.305 RESID 112 (K): HA 4.314 4.314 4.371 -0.057 RESID 112 (K): C 176.940 176.940 178.715 -1.775 RESID 112 (K): CA 56.927 56.927 57.895 -0.969 RESID 112 (K): CB 32.559 32.559 33.180 -0.621 RESID 112 (K): H 7.734 7.734 7.815 -0.081 RESID 113 (K): N 119.910 119.910 118.239 1.671 RESID 113 (K): HA 4.247 4.247 4.258 -0.011 RESID 113 (K): C 176.870 176.870 178.019 -1.149 RESID 113 (K): CA 57.011 57.011 57.946 -0.935 RESID 113 (K): CB 32.518 32.518 33.302 -0.784 RESID 113 (K): H 7.836 7.836 8.169 -0.333 RESID 114 (Q): N 120.303 120.303 118.495 1.808 RESID 114 (Q): HA 4.289 4.289 4.616 -0.327 RESID 114 (Q): CA 56.330 56.330 54.855 1.475 RESID 114 (Q): CB 29.180 29.180 29.758 -0.577 RESID 114 (Q): H 8.333 8.333 8.207 0.126 RESID 115 (R): N 121.335 121.335 122.372 -1.037 RESID 115 (R): HA 4.306 4.306 4.203 0.103 RESID 115 (R): CA 56.610 56.610 57.260 -0.650 RESID 115 (R): CB 30.640 30.640 29.015 1.625 RESID 115 (R): H 8.347 8.347 8.725 -0.378 RESID 116 (N): HA 4.785 4.785 4.786 -0.001 RESID 116 (N): C 175.130 175.130 175.189 -0.059 RESID 116 (N): CA 53.100 53.100 53.714 -0.614 RESID 116 (N): CB 39.090 39.090 40.516 -1.426 RESID 117 (N): N 118.260 118.260 117.078 1.182 RESID 117 (N): HA 4.711 4.711 4.861 -0.150 RESID 117 (N): C 175.610 175.610 176.015 -0.405 RESID 117 (N): CA 53.230 53.230 54.009 -0.779 RESID 117 (N): CB 38.729 38.729 40.287 -1.558 RESID 117 (N): H 8.428 8.428 8.330 0.098 RESID 118 (G): N 109.052 109.052 109.767 -0.715 RESID 118 (G): C 174.210 174.210 174.661 -0.451 RESID 118 (G): CA 45.415 45.415 45.764 -0.349 RESID 118 (G): H 8.486 8.486 8.366 0.120 RESID 119 (S): N 115.711 115.711 114.126 1.585 RESID 119 (S): HA 4.450 4.450 4.283 0.167 RESID 119 (S): C 174.290 174.290 174.748 -0.458 RESID 119 (S): CA 58.450 58.450 59.849 -1.399 RESID 119 (S): CB 63.940 63.940 63.066 0.874 RESID 119 (S): H 8.027 8.027 8.397 -0.370 RESID 120 (K): N 122.990 122.990 119.179 3.811 RESID 120 (K): HA 4.313 4.313 4.503 -0.190 RESID 120 (K): CA 56.070 56.070 54.708 1.362 RESID 120 (K): CB 32.780 32.780 34.820 -2.040 RESID 120 (K): H 8.446 8.446 7.274 1.172 RESID 121 (D): N 121.190 121.190 120.680 0.510 RESID 121 (D): HA 4.594 4.594 4.415 0.179 RESID 121 (D): CA 54.800 54.800 56.770 -1.970 RESID 121 (D): CB 41.770 41.770 41.029 0.741 RESID 121 (D): H 8.194 8.194 8.595 -0.401 RESID 122 (H): HA 4.839 4.839 4.610 0.229 RESID 122 (H): C 175.170 175.170 175.217 -0.047 RESID 122 (H): CA 56.490 56.490 54.281 2.209 RESID 122 (H): CB 28.010 28.010 27.565 0.445 RESID 123 (G): N 109.174 109.174 108.622 0.552 RESID 123 (G): C 175.700 175.700 173.364 2.336 RESID 123 (G): CA 47.260 47.260 44.633 2.627 RESID 123 (G): H 8.617 8.617 7.926 0.691 RESID 124 (D): N 120.900 120.900 121.081 -0.181 RESID 124 (D): HA 4.435 4.435 4.327 0.108 RESID 124 (D): C 176.890 176.890 177.881 -0.991 RESID 124 (D): CA 56.900 56.900 56.026 0.874 RESID 124 (D): CB 40.170 40.170 41.855 -1.685 RESID 124 (D): H 8.704 8.704 8.579 0.125 RESID 125 (G): N 109.476 109.476 115.674 -6.198 RESID 125 (G): C 174.840 174.840 176.042 -1.202 RESID 125 (G): CA 47.150 47.150 46.443 0.707 RESID 125 (G): H 8.436 8.436 8.641 -0.205 RESID 126 (I): N 121.826 121.826 120.608 1.218 RESID 126 (I): HA 3.657 3.657 3.764 -0.107 RESID 126 (I): C 179.600 179.600 176.848 2.752 RESID 126 (I): CA 66.200 66.200 63.771 2.429 RESID 126 (I): CB 38.080 38.080 37.531 0.550 RESID 126 (I): H 8.469 8.469 7.675 0.794 RESID 127 (L): N 119.710 119.710 121.182 -1.472 RESID 127 (L): HA 4.228 4.228 3.868 0.360 RESID 127 (L): C 180.380 180.380 178.869 1.511 RESID 127 (L): CA 58.290 58.290 57.826 0.464 RESID 127 (L): CB 41.900 41.900 41.642 0.258 RESID 127 (L): H 7.955 7.955 8.167 -0.212 RESID 128 (L): N 119.500 119.500 120.332 -0.832 RESID 128 (L): HA 4.222 4.222 3.991 0.231 RESID 128 (L): C 176.100 176.100 178.769 -2.669 RESID 128 (L): CA 57.840 57.840 58.102 -0.262 RESID 128 (L): CB 42.300 42.300 41.329 0.971 RESID 128 (L): H 7.482 7.482 7.740 -0.258 RESID 129 (I): N 121.176 121.176 119.324 1.852 RESID 129 (I): HA 3.440 3.440 3.528 -0.088 RESID 129 (I): C 177.590 177.590 177.827 -0.237 RESID 129 (I): CA 66.530 66.530 65.729 0.801 RESID 129 (I): CB 38.090 38.090 37.342 0.748 RESID 129 (I): H 8.238 8.238 7.446 0.792 RESID 130 (D): N 120.580 120.580 120.667 -0.087 RESID 130 (D): HA 4.561 4.561 4.296 0.265 RESID 130 (D): C 180.380 180.380 178.404 1.976 RESID 130 (D): CA 58.010 58.010 58.051 -0.041 RESID 130 (D): CB 39.800 39.800 40.804 -1.004 RESID 130 (D): H 9.175 9.175 8.607 0.568 RESID 131 (S): N 117.055 117.055 115.865 1.190 RESID 131 (S): HA 4.350 4.350 4.120 0.230 RESID 131 (S): CA 61.610 61.610 62.201 -0.591 RESID 131 (S): CB 62.670 62.670 63.055 -0.385 RESID 131 (S): H 8.147 8.147 7.979 0.168 RESID 132 (E): N 125.100 125.100 122.501 2.599 RESID 132 (E): HA 4.076 4.076 4.130 -0.054 RESID 132 (E): C 178.170 178.170 179.029 -0.859 RESID 132 (E): CA 58.250 58.250 59.171 -0.921 RESID 132 (E): CB 29.240 29.240 29.397 -0.157 RESID 132 (E): H 7.992 7.992 8.154 -0.162 RESID 133 (I): N 126.599 126.599 120.460 6.139 RESID 133 (I): HA 3.418 3.418 3.890 -0.472 RESID 133 (I): C 177.100 177.100 177.505 -0.405 RESID 133 (I): CA 66.950 66.950 63.676 3.273 RESID 133 (I): CB 38.390 38.390 37.658 0.732 RESID 133 (I): H 9.336 9.336 8.431 0.905 RESID 134 (A): N 120.800 120.800 123.256 -2.456 RESID 134 (A): HA 4.192 4.192 3.995 0.197 RESID 134 (A): C 180.640 180.640 179.811 0.829 RESID 134 (A): CA 55.400 55.400 55.651 -0.251 RESID 134 (A): CB 17.460 17.460 18.093 -0.633 RESID 134 (A): H 7.846 7.846 8.658 -0.812 RESID 135 (R): N 118.650 118.650 118.148 0.502 RESID 135 (R): HA 3.970 3.970 4.016 -0.046 RESID 135 (R): C 178.830 178.830 178.969 -0.139 RESID 135 (R): CA 59.460 59.460 59.620 -0.160 RESID 135 (R): CB 31.040 31.040 30.277 0.763 RESID 135 (R): H 7.906 7.906 8.186 -0.280 RESID 136 (T): N 117.218 117.218 116.521 0.697 RESID 136 (T): HA 3.688 3.688 4.063 -0.375 RESID 136 (T): C 176.190 176.190 176.189 0.001 RESID 136 (T): CA 67.480 67.480 67.129 0.351 RESID 136 (T): CB 67.920 67.920 68.708 -0.788 RESID 136 (T): H 8.228 8.228 8.274 -0.046 RESID 137 (Y): N 121.070 121.070 122.590 -1.520 RESID 137 (Y): HA 4.060 4.060 4.248 -0.188 RESID 137 (Y): C 178.380 178.380 177.235 1.145 RESID 137 (Y): CA 62.860 62.860 61.667 1.193 RESID 137 (Y): CB 37.870 37.870 38.725 -0.855 RESID 137 (Y): H 8.485 8.485 8.378 0.107 RESID 138 (L): N 119.140 119.140 121.012 -1.872 RESID 138 (L): HA 4.030 4.030 4.019 0.011 RESID 138 (L): CA 57.520 57.520 57.602 -0.082 RESID 138 (L): CB 41.950 41.950 41.502 0.448 RESID 138 (L): H 7.524 7.524 8.367 -0.843 RESID 139 (L): N 119.980 119.980 119.390 0.590 RESID 139 (L): HA 3.967 3.967 3.818 0.149 RESID 139 (L): CA 57.310 57.310 58.193 -0.882 RESID 139 (L): CB 41.490 41.490 41.246 0.244 RESID 139 (L): H 7.608 7.608 8.010 -0.402 RESID 140 (K): N 118.940 118.940 118.724 0.216 RESID 140 (K): HA 3.691 3.691 3.733 -0.042 RESID 140 (K): CA 58.660 58.660 59.069 -0.409 RESID 140 (K): CB 32.590 32.590 31.674 0.916 RESID 140 (K): H 7.858 7.858 7.319 0.539 RESID 141 (N): N 116.896 116.896 117.594 -0.698 RESID 141 (N): HA 4.551 4.551 4.496 0.055 RESID 141 (N): CA 54.600 54.600 55.522 -0.922 RESID 141 (N): CB 38.550 38.550 38.748 -0.198 RESID 141 (N): H 8.011 8.011 7.593 0.418 RESID 142 (D): N 120.270 120.270 119.998 0.272 RESID 142 (D): HA 4.562 4.562 4.452 0.110 RESID 142 (D): CA 55.800 55.800 55.838 -0.038 RESID 142 (D): CB 40.920 40.920 41.369 -0.449 RESID 142 (D): H 8.012 8.012 8.204 -0.192 RESID 143 (L): N 120.828 120.828 121.923 -1.095 RESID 143 (L): HA 4.290 4.290 4.322 -0.032 RESID 143 (L): CA 56.490 56.490 55.016 1.474 RESID 143 (L): CB 42.370 42.370 41.132 1.238 RESID 143 (L): H 7.844 7.844 7.609 0.235 RESID 144 (V): N 119.340 119.340 118.750 0.590 RESID 144 (V): HA 3.958 3.958 4.525 -0.567 RESID 144 (V): CA 63.680 63.680 59.778 3.902 RESID 144 (V): CB 32.170 32.170 34.268 -2.098 RESID 144 (V): H 7.870 7.870 7.877 -0.007 RESID 145 (K): N 119.706 119.706 122.216 -2.510 RESID 145 (K): HA 4.219 4.219 4.348 -0.129 RESID 145 (K): CA 57.090 57.090 55.658 1.432 RESID 145 (K): CB 33.040 33.040 30.026 3.014 RESID 145 (K): H 8.029 8.029 8.574 -0.545 RESID 146 (A): N 123.501 123.501 123.291 0.210 RESID 146 (A): HA 4.238 4.238 4.332 -0.094 RESID 146 (A): CA 53.170 53.170 52.253 0.917 RESID 146 (A): CB 18.860 18.860 19.733 -0.873 RESID 146 (A): H 8.113 8.113 7.729 0.384 RESID 147 (R): N 119.440 119.440 119.620 -0.180 RESID 147 (R): CA 56.950 56.950 55.181 1.769 RESID 147 (R): CB 31.590 31.590 32.972 -1.382 RESID 147 (R): H 8.148 8.148 8.309 -0.161 RESID 148 (D): N 120.550 120.550 122.174 -1.624 RESID 148 (D): HA 4.560 4.560 4.409 0.151 RESID 148 (D): CA 54.780 54.780 56.338 -1.558 RESID 148 (D): CB 40.880 40.880 40.906 -0.025 RESID 148 (D): H 8.241 8.241 8.404 -0.163 RESID 149 (L): N 121.270 121.270 122.148 -0.878 RESID 149 (L): HA 4.234 4.234 4.450 -0.216 RESID 149 (L): CA 55.280 55.280 54.020 1.260 RESID 149 (L): CB 42.004 42.004 40.876 1.128 RESID 149 (L): H 7.975 7.975 8.079 -0.104 RESID 150 (L): N 119.970 119.970 123.623 -3.653 RESID 150 (L): CA 55.500 55.500 56.176 -0.676 RESID 150 (L): CB 42.430 42.430 41.953 0.477 RESID 150 (L): H 7.882 7.882 7.608 0.274 RESID 151 (D): N 120.490 120.490 119.693 0.797 RESID 151 (D): HA 4.221 4.221 4.251 -0.030 RESID 151 (D): CA 55.020 55.020 56.708 -1.688 RESID 151 (D): CB 41.400 41.400 40.664 0.736 RESID 151 (D): H 8.125 8.125 8.312 -0.187 RESID 152 (D): N 120.280 120.280 117.537 2.743 RESID 152 (D): HA 4.563 4.563 4.448 0.115 RESID 152 (D): CA 54.500 54.500 56.027 -1.527 RESID 152 (D): CB 41.050 41.050 41.347 -0.297 RESID 152 (D): H 8.178 8.178 7.657 0.521 RESID 153 (L): N 121.736 121.736 117.972 3.764 RESID 153 (L): HA 4.241 4.241 4.594 -0.353 RESID 153 (L): CA 56.050 56.050 56.707 -0.657 RESID 153 (L): CB 42.040 42.040 43.841 -1.801 RESID 153 (L): H 8.126 8.126 7.847 0.279 RESID 155 (K): N 120.974 120.974 118.651 2.323 RESID 155 (K): HA 4.309 4.309 3.974 0.335 RESID 155 (K): CA 56.100 56.100 58.946 -2.846 RESID 155 (K): CB 32.930 32.930 31.864 1.066 RESID 155 (K): H 7.969 7.969 8.205 -0.236 RESID 156 (T): N 114.520 114.520 114.933 -0.413 RESID 156 (T): HA 4.290 4.290 3.948 0.342 RESID 156 (T): CA 62.300 62.300 65.663 -3.363 RESID 156 (T): CB 69.670 69.670 68.383 1.287 RESID 156 (T): H 8.076 8.076 8.064 0.012 RESID 157 (L): N 120.050 120.050 121.099 -1.049 RESID 157 (L): HA 4.181 4.181 4.147 0.034 RESID 157 (L): CA 56.820 56.820 57.512 -0.692 RESID 157 (L): CB 43.300 43.300 42.001 1.300 RESID 157 (L): H 8.304 8.304 8.024 0.280 RESID 158 (D): N 124.410 124.410 118.252 6.158 RESID 158 (D): HA 4.511 4.511 4.440 0.071 RESID 158 (D): CA 54.680 54.680 56.047 -1.367 RESID 158 (D): CB 40.695 40.695 41.094 -0.399 RESID 158 (D): H 7.975 7.975 7.829 0.146 RESID 159 (K): N 128.070 128.070 118.801 9.269 RESID 159 (K): HA 4.317 4.317 4.084 0.233 RESID 159 (K): CA 56.140 56.140 57.655 -1.515 RESID 159 (K): CB 32.780 32.780 33.113 -0.333 RESID 159 (K): H 7.965 7.965 7.766 0.199 N HA C CA CB H RESID 3 (N): 3.675 -0.138 0.264 1.417 -1.572 0.004 RESID 4 (N): 0.303 -0.003 -1.362 -0.951 -0.568 -0.481 RESID 5 (H): -0.646 0.310 -1.356 -2.661 -0.365 -0.162 RESID 6 (E): 2.678 0.197 -0.965 -0.912 0.185 -0.679 RESID 7 (I): -0.567 0.131 -1.365 -1.074 0.179 0.767 RESID 8 (D): -0.497 -0.017 0.586 -0.694 -0.137 -0.356 RESID 9 (T): -0.171 -0.004 -0.149 -0.565 0.058 0.251 RESID 10 (I): 1.059 0.181 2.508 -1.996 0.373 -0.480 RESID 11 (L): -2.927 0.165 -0.061 -0.145 0.651 -0.209 RESID 12 (S): -0.211 -0.093 0.518 0.158 -0.673 -0.078 RESID 13 (T): -2.084 -0.086 0.709 -0.223 0.654 -0.266 RESID 14 (L): -1.458 0.581 -1.049 -0.441 1.330 -0.877 RESID 15 (R): 3.260 -1.478 -0.439 0.108 -0.489 0.091 RESID 16 (M): -2.456 -0.162 0.177 -0.301 -0.575 -0.709 RESID 17 (E): -1.403 -0.011 -0.638 -0.953 1.284 -0.970 RESID 18 (A): 1.157 0.073 -0.246 -0.163 1.177 -0.078 RESID 19 (D): 1.976 -0.057 ----- 0.544 1.280 0.533 RESID 20 (P): ----- -0.514 0.758 -0.407 0.198 ----- RESID 21 (S): 0.412 -0.023 0.327 0.047 -0.414 0.008 RESID 22 (L): -1.094 0.372 0.934 -1.078 1.124 0.528 RESID 23 (H): 2.251 0.199 ----- -0.304 1.281 0.081 RESID 24 (P): ----- 0.153 0.609 0.019 0.042 ----- RESID 25 (L): -3.941 -0.353 -0.575 -0.396 -0.664 -0.227 RESID 26 (F): -3.249 -0.892 0.488 0.805 0.115 -0.829 RESID 27 (E): -0.491 -0.055 -0.188 -0.465 0.338 -1.339 RESID 28 (Q): -0.309 -0.474 -0.859 0.284 -1.798 -0.633 RESID 29 (F): -4.309 0.278 0.480 -5.088 -1.646 -0.028 RESID 30 (E): -4.438 -0.094 -0.683 -0.499 0.736 -1.289 RESID 31 (K): -0.991 0.109 -0.293 -0.604 0.615 -0.009 RESID 32 (F): -2.302 0.496 0.174 -2.413 0.231 0.729 RESID 33 (Y): -1.498 0.101 0.143 0.305 0.298 -0.418 RESID 34 (E): 1.693 -0.118 0.245 0.696 -0.577 -0.190 RESID 35 (E): -2.903 -0.041 -1.136 -0.042 0.927 -0.035 RESID 36 (K): 1.866 -0.508 -0.153 -1.136 3.731 -0.256 RESID 37 (L): -0.306 0.408 0.514 -1.577 -0.243 -0.194 RESID 38 (W): 0.011 0.512 0.807 -1.085 2.078 -0.622 RESID 39 (F): 3.678 0.148 0.593 0.390 0.318 1.294 RESID 40 (Q): 3.851 -0.233 0.242 1.704 -2.110 0.814 RESID 41 (L): -2.794 0.059 0.023 -0.022 -0.517 0.328 RESID 42 (S): -0.289 0.007 -0.964 -0.566 -0.307 0.225 RESID 43 (E): 1.653 -0.016 -1.780 0.821 0.697 -0.320 RESID 44 (S): 1.020 0.053 -0.365 1.312 0.170 -0.235 RESID 45 (L): 1.172 -0.155 -0.222 0.705 -0.861 0.379 RESID 46 (T): 2.082 0.085 -0.982 0.028 0.827 0.409 RESID 47 (K): -3.474 0.046 0.312 -0.221 0.000 -0.826 RESID 48 (F): -2.356 -0.335 0.559 3.921 1.409 -0.010 RESID 49 (F): -1.602 -0.173 -2.633 2.068 -0.530 0.643 RESID 50 (D): -3.287 0.426 -1.367 -1.726 0.313 -0.263 RESID 51 (D): 3.137 0.008 1.637 -0.677 1.316 -1.029 RESID 52 (A): 13.272 0.249 1.848 2.202 1.896 1.155 RESID 53 (K): -4.456 0.088 1.811 -0.787 -0.330 1.473 RESID 54 (S): 2.168 -0.938 1.204 0.419 0.130 0.131 RESID 55 (T): -3.754 -0.127 ----- 0.786 -0.698 -0.396 RESID 56 (P): ----- 0.513 -1.452 -0.474 0.143 ----- RESID 57 (L): -1.640 0.601 -2.222 -3.119 3.499 -0.070 RESID 58 (R): -1.383 -0.319 -1.832 3.547 1.101 -0.781 RESID 59 (L): -1.283 0.217 -0.103 0.075 -0.094 0.905 RESID 60 (R): -1.689 0.174 1.003 0.649 1.149 0.577 RESID 61 (L): 1.269 -0.023 1.248 0.429 -0.088 0.872 RESID 62 (Y): 3.054 -0.127 -1.162 1.484 0.275 0.764 RESID 63 (D): -0.328 0.417 0.753 0.046 0.606 0.863 RESID 64 (N): -1.219 -0.063 -0.670 1.511 0.666 0.601 RESID 65 (F): -3.594 0.222 -2.729 -2.192 1.163 -0.103 RESID 66 (V): -2.516 -0.267 -0.919 -0.753 -1.194 -0.942 RESID 67 (S): -4.717 0.455 -0.406 0.073 0.559 -0.203 RESID 68 (K): -1.482 0.121 0.247 -1.249 -1.396 -0.268 RESID 69 (F): 0.820 0.262 0.129 0.373 -0.239 -0.021 RESID 70 (Y): -0.357 -0.388 -2.593 3.117 0.760 -0.354 RESID 71 (D): -4.227 -0.522 -0.614 -2.658 -0.864 -0.571 RESID 72 (K): 0.159 -0.465 -0.474 -0.793 0.488 -0.378 RESID 73 (I): -1.508 -0.067 -0.192 -0.611 -0.552 -0.495 RESID 74 (N): 2.253 -0.223 0.161 1.746 1.045 -0.118 RESID 75 (Q): 0.632 0.510 -0.768 0.892 0.777 0.288 RESID 76 (L): -0.202 0.032 0.969 0.414 -0.894 0.046 RESID 77 (S): 0.311 0.159 -2.894 0.731 -0.300 -0.008 RESID 78 (V): -3.491 -0.167 0.312 1.733 -0.369 0.064 RESID 79 (V): -1.117 -0.287 -0.004 0.680 0.646 -0.095 RESID 80 (K): -2.154 -0.094 1.010 0.720 -0.189 0.012 RESID 81 (Y): 2.461 -0.655 0.470 -2.250 -1.693 0.655 RESID 82 (L): 1.562 -0.737 0.159 0.140 -1.944 0.315 RESID 83 (L): -0.886 -0.154 -1.174 0.647 -0.776 0.232 RESID 84 (A): -0.900 0.339 0.625 -0.825 0.874 -0.484 RESID 85 (S): 0.484 0.194 -2.862 -1.834 0.271 0.105 RESID 86 (L): -4.021 0.152 -0.052 -3.207 0.855 -0.783 RESID 87 (K): 2.647 -0.022 -2.784 0.163 0.401 -1.079 RESID 88 (D): -2.279 0.201 -2.230 -2.118 0.063 0.182 RESID 89 (S): -1.525 -0.038 1.783 -1.610 0.588 -0.289 RESID 90 (K): 9.909 0.126 -0.523 -2.519 2.861 1.075 RESID 91 (D): -0.236 -0.001 -0.302 0.059 -0.631 0.349 RESID 92 (F): -1.725 0.023 ----- 0.941 1.572 -0.426 RESID 93 (D): -3.145 -0.001 0.804 0.364 -0.437 0.495 RESID 94 (E): 3.184 0.234 -0.449 -0.175 0.195 -0.971 RESID 95 (S): -0.548 0.001 -1.151 0.303 -0.659 0.189 RESID 96 (L): -3.947 -0.085 -0.127 0.438 0.228 0.000 RESID 97 (K): 1.772 0.167 -0.467 -0.725 -0.576 -0.325 RESID 98 (Y): -0.749 -0.184 1.680 1.355 0.879 -0.543 RESID 99 (L): 1.946 -0.348 -1.601 2.316 1.016 0.215 RESID 100 (D): -2.820 0.026 2.085 -0.864 -0.085 -0.108 RESID 101 (D): 0.076 -0.044 0.032 -0.206 -0.782 0.614 RESID 102 (L): 0.440 -0.082 0.546 -0.283 -1.860 -0.282 RESID 103 (K): -0.619 -0.402 -1.158 0.913 0.152 -0.356 RESID 104 (A): -1.841 0.202 0.171 -0.174 -0.309 0.196 RESID 105 (Q): 0.452 0.065 1.362 0.380 -0.299 -0.062 RESID 106 (F): 0.539 0.258 -0.029 -3.710 -1.009 0.394 RESID 107 (Q): -0.614 0.223 0.907 -0.467 -0.098 -0.110 RESID 108 (E): 3.276 -0.011 1.109 0.644 -0.455 0.111 RESID 109 (L): 0.632 -0.159 1.501 0.696 -0.917 0.358 RESID 110 (D): -0.262 0.234 -0.072 -1.414 -0.803 -0.908 RESID 111 (S): 3.242 0.068 -0.138 -0.923 0.450 -0.362 RESID 112 (K): -2.305 -0.057 -1.775 -0.969 -0.621 -0.081 RESID 113 (K): 1.671 -0.011 -1.149 -0.935 -0.784 -0.333 RESID 114 (Q): 1.808 -0.327 ----- 1.475 -0.577 0.126 RESID 115 (R): -1.037 0.103 ----- -0.650 1.625 -0.378 RESID 116 (N): ----- -0.001 -0.059 -0.614 -1.426 ----- RESID 117 (N): 1.182 -0.150 -0.405 -0.779 -1.558 0.098 RESID 118 (G): -0.715 ----- -0.451 -0.349 ----- 0.120 RESID 119 (S): 1.585 0.167 -0.458 -1.399 0.874 -0.370 RESID 120 (K): 3.811 -0.190 ----- 1.362 -2.040 1.172 RESID 121 (D): 0.510 0.179 ----- -1.970 0.741 -0.401 RESID 122 (H): ----- 0.229 -0.047 2.209 0.445 ----- RESID 123 (G): 0.552 ----- 2.336 2.627 ----- 0.691 RESID 124 (D): -0.181 0.108 -0.991 0.874 -1.685 0.125 RESID 125 (G): -6.198 ----- -1.202 0.707 ----- -0.205 RESID 126 (I): 1.218 -0.107 2.752 2.429 0.550 0.794 RESID 127 (L): -1.472 0.360 1.511 0.464 0.258 -0.212 RESID 128 (L): -0.832 0.231 -2.669 -0.262 0.971 -0.258 RESID 129 (I): 1.852 -0.088 -0.237 0.801 0.748 0.792 RESID 130 (D): -0.087 0.265 1.976 -0.041 -1.004 0.568 RESID 131 (S): 1.190 0.230 ----- -0.591 -0.385 0.168 RESID 132 (E): 2.599 -0.054 -0.859 -0.921 -0.157 -0.162 RESID 133 (I): 6.139 -0.472 -0.405 3.273 0.732 0.905 RESID 134 (A): -2.456 0.197 0.829 -0.251 -0.633 -0.812 RESID 135 (R): 0.502 -0.046 -0.139 -0.160 0.763 -0.280 RESID 136 (T): 0.697 -0.375 0.001 0.351 -0.788 -0.046 RESID 137 (Y): -1.520 -0.188 1.145 1.193 -0.855 0.107 RESID 138 (L): -1.872 0.011 ----- -0.082 0.448 -0.843 RESID 139 (L): 0.590 0.149 ----- -0.882 0.244 -0.402 RESID 140 (K): 0.216 -0.042 ----- -0.409 0.916 0.539 RESID 141 (N): -0.698 0.055 ----- -0.922 -0.198 0.418 RESID 142 (D): 0.272 0.110 ----- -0.038 -0.449 -0.192 RESID 143 (L): -1.095 -0.032 ----- 1.474 1.238 0.235 RESID 144 (V): 0.590 -0.567 ----- 3.902 -2.098 -0.007 RESID 145 (K): -2.510 -0.129 ----- 1.432 3.014 -0.545 RESID 146 (A): 0.210 -0.094 ----- 0.917 -0.873 0.384 RESID 147 (R): -0.180 ----- ----- 1.769 -1.382 -0.161 RESID 148 (D): -1.624 0.151 ----- -1.558 -0.025 -0.163 RESID 149 (L): -0.878 -0.216 ----- 1.260 1.128 -0.104 RESID 150 (L): -3.653 ----- ----- -0.676 0.477 0.274 RESID 151 (D): 0.797 -0.030 ----- -1.688 0.736 -0.187 RESID 152 (D): 2.743 0.115 ----- -1.527 -0.297 0.521 RESID 153 (L): 3.764 -0.353 ----- -0.657 -1.801 0.279 RESID 155 (K): 2.323 0.335 ----- -2.846 1.066 -0.236 RESID 156 (T): -0.413 0.342 ----- -3.363 1.287 0.012 RESID 157 (L): -1.049 0.034 ----- -0.692 1.300 0.280 RESID 158 (D): 6.158 0.071 ----- -1.367 -0.399 0.146 RESID 159 (K): 9.269 0.233 ----- -1.515 -0.333 0.199 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 152 Average Difference: 0.031 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 157 Average Difference: 0.007 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 127 Average Difference: 0.128 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.436 ppm Count: 157 Average Difference: 0.121 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 154 Average Difference: -0.091 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 152 Average Difference: 0.019 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.352 -0.492 RESID 2 (F): HA 4.669 4.669 4.695 -0.026 RESID 2 (F): C 175.375 175.375 174.871 0.504 RESID 2 (F): CA 57.420 57.420 56.828 0.592 RESID 2 (F): CB 39.560 39.560 39.934 -0.374 RESID 2 (F): H 8.310 8.310 8.649 -0.339 RESID 3 (N): N 120.218 120.218 119.393 0.825 RESID 3 (N): HA 4.660 4.660 4.895 -0.235 RESID 3 (N): C 174.878 174.878 174.067 0.811 RESID 3 (N): CA 53.830 53.830 54.096 -0.266 RESID 3 (N): CB 39.494 39.494 39.741 -0.247 RESID 3 (N): H 8.600 8.600 8.129 0.471 RESID 4 (N): N 119.180 119.180 120.610 -1.430 RESID 4 (N): HA 4.661 4.661 4.707 -0.046 RESID 4 (N): C 175.395 175.395 175.279 0.116 RESID 4 (N): CA 54.060 54.060 52.584 1.476 RESID 4 (N): CB 38.590 38.590 39.939 -1.349 RESID 4 (N): H 8.509 8.509 8.695 -0.186 RESID 5 (H): N 119.307 119.307 121.859 -2.552 RESID 5 (H): HA 4.605 4.605 4.199 0.406 RESID 5 (H): C 176.254 176.254 176.996 -0.742 RESID 5 (H): CA 57.540 57.540 60.356 -2.816 RESID 5 (H): CB 29.730 29.730 30.264 -0.534 RESID 5 (H): H 8.463 8.463 9.010 -0.547 RESID 6 (E): N 121.109 121.109 117.717 3.392 RESID 6 (E): HA 4.203 4.203 4.134 0.069 RESID 6 (E): C 178.146 178.146 179.022 -0.876 RESID 6 (E): CA 58.250 58.250 58.961 -0.711 RESID 6 (E): CB 29.800 29.800 29.169 0.630 RESID 6 (E): H 8.416 8.416 8.750 -0.334 RESID 7 (I): N 119.745 119.745 120.532 -0.787 RESID 7 (I): HA 3.883 3.883 3.857 0.026 RESID 7 (I): C 176.770 176.770 178.145 -1.375 RESID 7 (I): CA 62.600 62.600 63.968 -1.367 RESID 7 (I): CB 37.050 37.050 36.993 0.057 RESID 7 (I): H 8.218 8.218 7.669 0.549 RESID 8 (D): N 120.081 120.081 120.378 -0.297 RESID 8 (D): HA 4.333 4.333 4.264 0.069 RESID 8 (D): C 178.870 178.870 178.332 0.538 RESID 8 (D): CA 57.170 57.170 57.884 -0.714 RESID 8 (D): CB 40.700 40.700 40.748 -0.048 RESID 8 (D): H 8.415 8.415 8.666 -0.251 RESID 9 (T): N 115.764 115.764 116.954 -1.190 RESID 9 (T): HA 4.035 4.035 3.896 0.139 RESID 9 (T): C 176.620 176.620 176.509 0.111 RESID 9 (T): CA 65.760 65.760 67.539 -1.779 RESID 9 (T): CB 68.760 68.760 68.821 -0.061 RESID 9 (T): H 8.026 8.026 7.432 0.594 RESID 10 (I): N 123.792 123.792 122.891 0.901 RESID 10 (I): HA 3.836 3.836 3.637 0.199 RESID 10 (I): C 179.750 179.750 177.587 2.163 RESID 10 (I): CA 63.730 63.730 65.814 -2.084 RESID 10 (I): CB 38.240 38.240 37.755 0.485 RESID 10 (I): H 7.977 7.977 8.265 -0.288 RESID 11 (L): N 117.855 117.855 120.145 -2.290 RESID 11 (L): HA 3.979 3.979 3.903 0.076 RESID 11 (L): C 178.950 178.950 179.358 -0.408 RESID 11 (L): CA 57.840 57.840 58.461 -0.621 RESID 11 (L): CB 41.360 41.360 40.508 0.852 RESID 11 (L): H 8.301 8.301 8.567 -0.266 RESID 12 (S): N 114.650 114.650 114.968 -0.318 RESID 12 (S): HA 3.935 3.935 4.099 -0.164 RESID 12 (S): C 176.870 176.870 176.707 0.163 RESID 12 (S): CA 62.000 62.000 62.282 -0.282 RESID 12 (S): CB 62.290 62.290 62.740 -0.450 RESID 12 (S): H 8.304 8.304 8.470 -0.166 RESID 13 (T): N 117.362 117.362 119.871 -2.509 RESID 13 (T): HA 3.907 3.907 4.062 -0.155 RESID 13 (T): C 176.600 176.600 176.560 0.040 RESID 13 (T): CA 66.290 66.290 66.608 -0.318 RESID 13 (T): CB 68.950 68.950 68.822 0.128 RESID 13 (T): H 7.881 7.881 8.107 -0.226 RESID 14 (L): N 120.121 120.121 122.393 -2.272 RESID 14 (L): HA 4.216 4.216 4.032 0.184 RESID 14 (L): C 177.610 177.610 178.827 -1.217 RESID 14 (L): CA 57.620 57.620 59.057 -1.437 RESID 14 (L): CB 41.830 41.830 41.638 0.192 RESID 14 (L): H 7.537 7.537 8.659 -1.122 RESID 15 (R): N 119.710 119.710 117.451 2.259 RESID 15 (R): HA 2.303 2.303 4.242 -1.939 RESID 15 (R): C 177.650 177.650 178.054 -0.404 RESID 15 (R): CA 59.050 59.050 59.014 0.036 RESID 15 (R): CB 29.780 29.780 30.484 -0.704 RESID 15 (R): H 8.026 8.026 8.383 -0.357 RESID 16 (M): N 113.235 113.235 115.887 -2.652 RESID 16 (M): HA 4.083 4.083 4.385 -0.302 RESID 16 (M): C 177.880 177.880 177.539 0.341 RESID 16 (M): CA 57.670 57.670 57.984 -0.314 RESID 16 (M): CB 32.250 32.250 33.052 -0.802 RESID 16 (M): H 7.189 7.189 8.035 -0.846 RESID 17 (E): N 116.908 116.908 120.213 -3.305 RESID 17 (E): HA 4.289 4.289 4.304 -0.015 RESID 17 (E): C 176.330 176.330 176.885 -0.555 RESID 17 (E): CA 56.400 56.400 57.422 -1.022 RESID 17 (E): CB 31.660 31.660 30.907 0.753 RESID 17 (E): H 7.148 7.148 7.793 -0.645 RESID 18 (A): N 122.694 122.694 121.673 1.021 RESID 18 (A): HA 4.318 4.318 4.170 0.148 RESID 18 (A): C 176.850 176.850 177.001 -0.151 RESID 18 (A): CA 51.490 51.490 52.046 -0.556 RESID 18 (A): CB 21.132 21.132 19.595 1.537 RESID 18 (A): H 7.531 7.531 7.955 -0.424 RESID 19 (D): N 123.564 123.564 121.660 1.904 RESID 19 (D): HA 4.662 4.662 4.555 0.107 RESID 19 (D): CA 53.170 53.170 52.472 0.698 RESID 19 (D): CB 43.650 43.650 41.778 1.872 RESID 19 (D): H 8.728 8.728 8.298 0.430 RESID 20 (P): HA 2.507 2.507 3.313 -0.806 RESID 20 (P): C 178.873 178.873 178.227 0.646 RESID 20 (P): CA 64.314 64.314 64.754 -0.440 RESID 20 (P): CB 31.850 31.850 31.746 0.104 RESID 21 (S): N 115.315 115.315 114.951 0.364 RESID 21 (S): HA 4.132 4.132 4.167 -0.035 RESID 21 (S): C 176.140 176.140 175.663 0.477 RESID 21 (S): CA 61.561 61.561 61.355 0.206 RESID 21 (S): CB 62.602 62.602 62.920 -0.319 RESID 21 (S): H 8.673 8.673 8.638 0.035 RESID 22 (L): N 118.660 118.660 119.295 -0.635 RESID 22 (L): HA 4.592 4.592 4.155 0.437 RESID 22 (L): C 178.530 178.530 177.964 0.566 RESID 22 (L): CA 54.410 54.410 56.437 -2.027 RESID 22 (L): CB 42.960 42.960 41.922 1.038 RESID 22 (L): H 8.408 8.408 7.711 0.697 RESID 23 (H): N 121.418 121.418 118.628 2.790 RESID 23 (H): HA 4.571 4.571 4.583 -0.012 RESID 23 (H): CA 61.010 61.010 60.966 0.044 RESID 23 (H): CB 28.960 28.960 27.680 1.280 RESID 23 (H): H 7.945 7.945 7.744 0.201 RESID 24 (P): HA 4.360 4.360 4.344 0.016 RESID 24 (P): C 179.200 179.200 177.817 1.383 RESID 24 (P): CA 66.250 66.250 65.815 0.435 RESID 24 (P): CB 31.370 31.370 31.403 -0.033 RESID 25 (L): N 114.512 114.512 114.153 0.359 RESID 25 (L): HA 3.683 3.683 4.599 -0.916 RESID 25 (L): C 177.400 177.400 178.478 -1.078 RESID 25 (L): CA 57.151 57.151 57.184 -0.033 RESID 25 (L): CB 40.740 40.740 41.997 -1.257 RESID 25 (L): H 7.201 7.201 7.413 -0.212 RESID 26 (F): N 115.083 115.083 122.069 -6.986 RESID 26 (F): HA 3.379 3.379 4.267 -0.888 RESID 26 (F): C 178.470 178.470 176.956 1.514 RESID 26 (F): CA 62.290 62.290 60.668 1.622 RESID 26 (F): CB 38.503 38.503 39.268 -0.765 RESID 26 (F): H 7.249 7.249 7.988 -0.739 RESID 27 (E): N 119.115 119.115 118.312 0.803 RESID 27 (E): HA 4.000 4.000 3.861 0.139 RESID 27 (E): C 179.180 179.180 178.743 0.437 RESID 27 (E): CA 59.310 59.310 59.923 -0.613 RESID 27 (E): CB 29.160 29.160 29.169 -0.009 RESID 27 (E): H 7.303 7.303 8.666 -1.363 RESID 28 (Q): N 119.304 119.304 118.535 0.769 RESID 28 (Q): HA 3.273 3.273 3.951 -0.678 RESID 28 (Q): C 177.270 177.270 178.265 -0.995 RESID 28 (Q): CA 58.750 58.750 57.584 1.165 RESID 28 (Q): CB 26.840 26.840 28.007 -1.167 RESID 28 (Q): H 7.099 7.099 7.924 -0.825 RESID 29 (F): N 117.236 117.236 122.746 -5.510 RESID 29 (F): HA 4.515 4.515 4.248 0.267 RESID 29 (F): C 177.500 177.500 176.807 0.693 RESID 29 (F): CA 56.550 56.550 61.418 -4.868 RESID 29 (F): CB 37.650 37.650 38.843 -1.193 RESID 29 (F): H 8.522 8.522 7.998 0.524 RESID 30 (E): N 115.350 115.350 119.874 -4.524 RESID 30 (E): HA 3.832 3.832 3.594 0.238 RESID 30 (E): C 177.860 177.860 178.602 -0.742 RESID 30 (E): CA 59.610 59.610 59.793 -0.183 RESID 30 (E): CB 30.210 30.210 29.374 0.836 RESID 30 (E): H 7.331 7.331 8.401 -1.070 RESID 31 (K): N 118.781 118.781 119.576 -0.795 RESID 31 (K): HA 4.066 4.066 4.007 0.059 RESID 31 (K): C 178.590 178.590 178.876 -0.286 RESID 31 (K): CA 58.790 58.790 58.761 0.029 RESID 31 (K): CB 32.670 32.670 31.662 1.008 RESID 31 (K): H 7.571 7.571 7.884 -0.313 RESID 32 (F): N 115.669 115.669 118.533 -2.864 RESID 32 (F): HA 4.549 4.549 4.259 0.290 RESID 32 (F): C 178.050 178.050 178.095 -0.045 RESID 32 (F): CA 58.010 58.010 60.443 -2.433 RESID 32 (F): CB 38.170 38.170 38.319 -0.149 RESID 32 (F): H 8.930 8.930 8.506 0.424 RESID 33 (Y): N 118.327 118.327 120.285 -1.958 RESID 33 (Y): HA 3.809 3.809 3.903 -0.094 RESID 33 (Y): C 178.300 178.300 178.255 0.045 RESID 33 (Y): CA 61.920 61.920 61.522 0.398 RESID 33 (Y): CB 38.700 38.700 38.485 0.215 RESID 33 (Y): H 8.079 8.079 8.202 -0.123 RESID 34 (E): N 121.381 121.381 120.344 1.037 RESID 34 (E): HA 3.822 3.822 3.995 -0.173 RESID 34 (E): C 178.400 178.400 178.710 -0.310 RESID 34 (E): CA 59.640 59.640 59.815 -0.175 RESID 34 (E): CB 29.035 29.035 29.569 -0.534 RESID 34 (E): H 8.034 8.034 8.513 -0.479 RESID 35 (E): N 114.457 114.457 116.319 -1.862 RESID 35 (E): HA 4.099 4.099 4.178 -0.079 RESID 35 (E): C 174.250 174.250 175.915 -1.665 RESID 35 (E): CA 56.050 56.050 56.157 -0.107 RESID 35 (E): CB 30.290 30.290 29.828 0.462 RESID 35 (E): H 7.775 7.775 7.912 -0.137 RESID 36 (K): N 116.469 116.469 116.522 -0.053 RESID 36 (K): HA 1.932 1.932 3.112 -1.180 RESID 36 (K): C 174.800 174.800 175.426 -0.626 RESID 36 (K): CA 55.810 55.810 56.317 -0.507 RESID 36 (K): CB 32.640 32.640 30.479 2.161 RESID 36 (K): H 7.211 7.211 7.488 -0.277 RESID 37 (L): N 120.632 120.632 121.270 -0.638 RESID 37 (L): HA 4.378 4.378 4.235 0.143 RESID 37 (L): C 177.040 177.040 177.067 -0.027 RESID 37 (L): CA 51.720 51.720 53.223 -1.503 RESID 37 (L): CB 39.610 39.610 38.863 0.747 RESID 37 (L): H 7.888 7.888 8.282 -0.394 RESID 38 (W): N 120.793 120.793 124.256 -3.463 RESID 38 (W): HA 4.300 4.300 3.859 0.441 RESID 38 (W): C 178.610 178.610 178.214 0.396 RESID 38 (W): CA 59.180 59.180 60.376 -1.196 RESID 38 (W): CB 30.350 30.350 28.740 1.610 RESID 38 (W): H 6.682 6.682 7.450 -0.768 RESID 39 (F): N 120.261 120.261 117.688 2.573 RESID 39 (F): HA 4.346 4.346 4.443 -0.097 RESID 39 (F): C 178.660 178.660 177.202 1.458 RESID 39 (F): CA 61.920 61.920 61.304 0.616 RESID 39 (F): CB 38.090 38.090 39.179 -1.089 RESID 39 (F): H 8.994 8.994 8.457 0.537 RESID 40 (Q): N 122.518 122.518 118.904 3.614 RESID 40 (Q): HA 3.660 3.660 3.826 -0.166 RESID 40 (Q): C 178.620 178.620 178.095 0.525 RESID 40 (Q): CA 59.880 59.880 58.295 1.585 RESID 40 (Q): CB 25.511 25.511 27.202 -1.691 RESID 40 (Q): H 8.455 8.455 7.798 0.657 RESID 41 (L): N 119.549 119.549 122.144 -2.595 RESID 41 (L): HA 4.354 4.354 4.136 0.218 RESID 41 (L): C 178.570 178.570 178.458 0.112 RESID 41 (L): CA 58.200 58.200 58.541 -0.341 RESID 41 (L): CB 41.620 41.620 41.670 -0.051 RESID 41 (L): H 8.560 8.560 8.613 -0.053 RESID 42 (S): N 115.395 115.395 115.258 0.137 RESID 42 (S): HA 4.554 4.554 4.402 0.152 RESID 42 (S): C 176.160 176.160 176.960 -0.800 RESID 42 (S): CA 61.680 61.680 62.653 -0.973 RESID 42 (S): CB 62.800 62.800 62.931 -0.131 RESID 42 (S): H 8.538 8.538 8.061 0.477 RESID 43 (E): N 124.101 124.101 121.703 2.398 RESID 43 (E): HA 4.152 4.152 4.106 0.046 RESID 43 (E): C 177.360 177.360 178.910 -1.550 RESID 43 (E): CA 60.190 60.190 59.304 0.886 RESID 43 (E): CB 29.750 29.750 29.009 0.741 RESID 43 (E): H 7.823 7.823 7.955 -0.132 RESID 44 (S): N 118.030 118.030 117.459 0.571 RESID 44 (S): HA 4.373 4.373 4.440 -0.067 RESID 44 (S): C 176.600 176.600 176.861 -0.261 RESID 44 (S): CA 63.680 63.680 62.340 1.340 RESID 44 (S): CB 63.200 63.200 63.328 -0.128 RESID 44 (S): H 8.275 8.275 8.353 -0.078 RESID 45 (L): N 122.600 122.600 123.438 -0.838 RESID 45 (L): HA 4.005 4.005 4.238 -0.233 RESID 45 (L): C 178.640 178.640 178.155 0.485 RESID 45 (L): CA 58.240 58.240 57.868 0.372 RESID 45 (L): CB 40.420 40.420 41.774 -1.354 RESID 45 (L): H 8.931 8.931 8.677 0.254 RESID 46 (T): N 119.400 119.400 117.118 2.282 RESID 46 (T): HA 4.269 4.269 4.170 0.099 RESID 46 (T): C 175.550 175.550 176.697 -1.147 RESID 46 (T): CA 67.630 67.630 67.827 -0.197 RESID 46 (T): CB 69.180 69.180 68.804 0.376 RESID 46 (T): H 8.965 8.965 8.674 0.291 RESID 47 (K): N 119.092 119.092 121.952 -2.860 RESID 47 (K): HA 4.148 4.148 4.111 0.037 RESID 47 (K): C 179.140 179.140 179.058 0.082 RESID 47 (K): CA 59.600 59.600 59.590 0.010 RESID 47 (K): CB 32.380 32.380 32.475 -0.095 RESID 47 (K): H 7.570 7.570 8.258 -0.688 RESID 48 (F): N 118.804 118.804 121.377 -2.573 RESID 48 (F): HA 3.895 3.895 4.131 -0.236 RESID 48 (F): C 177.500 177.500 177.313 0.187 RESID 48 (F): CA 62.250 62.250 61.161 1.089 RESID 48 (F): CB 40.060 40.060 39.199 0.861 RESID 48 (F): H 8.078 8.078 8.566 -0.488 RESID 49 (F): N 118.774 118.774 118.864 -0.090 RESID 49 (F): HA 3.800 3.800 4.245 -0.445 RESID 49 (F): C 174.500 174.500 176.676 -2.176 RESID 49 (F): CA 63.160 63.160 59.355 3.805 RESID 49 (F): CB 38.850 38.850 39.438 -0.588 RESID 49 (F): H 9.302 9.302 8.556 0.746 RESID 50 (D): N 115.369 115.369 118.524 -3.155 RESID 50 (D): HA 4.754 4.754 4.363 0.391 RESID 50 (D): C 176.390 176.390 176.097 0.293 RESID 50 (D): CA 54.540 54.540 55.947 -1.407 RESID 50 (D): CB 41.590 41.590 41.321 0.269 RESID 50 (D): H 7.704 7.704 7.802 -0.098 RESID 51 (D): N 122.112 122.112 119.671 2.441 RESID 51 (D): HA 4.495 4.495 4.496 -0.001 RESID 51 (D): C 178.340 178.340 176.624 1.716 RESID 51 (D): CA 54.170 54.170 53.543 0.627 RESID 51 (D): CB 42.800 42.800 41.708 1.092 RESID 51 (D): H 7.152 7.152 7.412 -0.260 RESID 52 (A): N 132.490 132.490 130.370 2.120 RESID 52 (A): HA 3.983 3.983 3.821 0.162 RESID 52 (A): C 180.230 180.230 179.279 0.951 RESID 52 (A): CA 55.320 55.320 54.312 1.008 RESID 52 (A): CB 18.849 18.849 18.751 0.098 RESID 52 (A): H 9.237 9.237 8.723 0.514 RESID 53 (K): N 115.706 115.706 119.211 -3.505 RESID 53 (K): HA 4.198 4.198 3.870 0.328 RESID 53 (K): C 178.610 178.610 178.160 0.450 RESID 53 (K): CA 57.516 57.516 58.480 -0.964 RESID 53 (K): CB 32.541 32.541 32.089 0.452 RESID 53 (K): H 9.529 9.529 8.617 0.912 RESID 54 (S): N 113.307 113.307 113.906 -0.599 RESID 54 (S): HA 3.820 3.820 4.060 -0.240 RESID 54 (S): C 175.130 175.130 175.892 -0.762 RESID 54 (S): CA 58.380 58.380 60.049 -1.669 RESID 54 (S): CB 63.740 63.740 62.517 1.223 RESID 54 (S): H 8.475 8.475 7.608 0.867 RESID 55 (T): N 117.143 117.143 118.424 -1.281 RESID 55 (T): HA 3.570 3.570 3.836 -0.266 RESID 55 (T): CA 70.110 70.110 68.670 1.440 RESID 55 (T): CB 66.730 66.730 66.344 0.386 RESID 55 (T): H 7.345 7.345 7.331 0.014 RESID 56 (P): HA 4.685 4.685 4.475 0.210 RESID 56 (P): C 177.270 177.270 178.638 -1.368 RESID 56 (P): CA 65.560 65.560 66.012 -0.452 RESID 56 (P): CB 31.554 31.554 31.387 0.167 RESID 57 (L): N 116.602 116.602 115.929 0.673 RESID 57 (L): HA 4.528 4.528 4.209 0.319 RESID 57 (L): C 176.870 176.870 178.850 -1.980 RESID 57 (L): CA 54.527 54.527 57.092 -2.565 RESID 57 (L): CB 44.870 44.870 40.589 4.281 RESID 57 (L): H 8.410 8.410 7.749 0.661 RESID 58 (R): N 117.730 117.730 120.069 -2.339 RESID 58 (R): HA 3.816 3.816 4.258 -0.442 RESID 58 (R): C 176.710 176.710 178.178 -1.468 RESID 58 (R): CA 62.480 62.480 58.102 4.378 RESID 58 (R): CB 30.985 30.985 30.047 0.938 RESID 58 (R): H 7.307 7.307 8.044 -0.738 RESID 59 (L): N 119.360 119.360 120.267 -0.907 RESID 59 (L): HA 4.217 4.217 4.080 0.137 RESID 59 (L): C 178.830 178.830 178.517 0.313 RESID 59 (L): CA 58.230 58.230 58.015 0.215 RESID 59 (L): CB 41.360 41.360 41.539 -0.179 RESID 59 (L): H 8.927 8.927 8.186 0.741 RESID 60 (R): N 117.051 117.051 118.303 -1.252 RESID 60 (R): HA 4.271 4.271 4.041 0.230 RESID 60 (R): C 179.900 179.900 178.786 1.114 RESID 60 (R): CA 59.480 59.480 59.474 0.006 RESID 60 (R): CB 30.650 30.650 30.058 0.592 RESID 60 (R): H 8.298 8.298 7.623 0.675 RESID 61 (L): N 121.560 121.560 119.555 2.005 RESID 61 (L): HA 3.980 3.980 4.121 -0.141 RESID 61 (L): C 180.120 180.120 178.849 1.271 RESID 61 (L): CA 58.330 58.330 57.629 0.701 RESID 61 (L): CB 41.640 41.640 41.747 -0.107 RESID 61 (L): H 8.416 8.416 8.003 0.413 RESID 62 (Y): N 123.523 123.523 120.977 2.546 RESID 62 (Y): HA 3.949 3.949 4.015 -0.066 RESID 62 (Y): C 176.620 176.620 177.649 -1.029 RESID 62 (Y): CA 62.940 62.940 61.482 1.458 RESID 62 (Y): CB 38.540 38.540 38.351 0.189 RESID 62 (Y): H 9.475 9.475 7.735 1.740 RESID 63 (D): N 118.115 118.115 116.753 1.362 RESID 63 (D): HA 4.371 4.371 4.301 0.070 RESID 63 (D): C 178.850 178.850 177.866 0.984 RESID 63 (D): CA 57.250 57.250 56.120 1.130 RESID 63 (D): CB 41.830 41.830 41.358 0.472 RESID 63 (D): H 9.316 9.316 8.433 0.883 RESID 64 (N): N 112.269 112.269 114.554 -2.285 RESID 64 (N): HA 4.740 4.740 4.801 -0.061 RESID 64 (N): C 173.600 173.600 174.448 -0.848 RESID 64 (N): CA 54.390 54.390 53.717 0.673 RESID 64 (N): CB 40.582 40.582 41.637 -1.055 RESID 64 (N): H 8.247 8.247 8.072 0.175 RESID 65 (F): N 117.496 117.496 121.840 -4.344 RESID 65 (F): HA 4.951 4.951 4.866 0.085 RESID 65 (F): C 173.620 173.620 175.895 -2.275 RESID 65 (F): CA 58.411 58.411 61.157 -2.746 RESID 65 (F): CB 41.930 41.930 40.988 0.942 RESID 65 (F): H 7.862 7.862 8.312 -0.450 RESID 66 (V): N 117.620 117.620 120.881 -3.261 RESID 66 (V): HA 2.413 2.413 2.605 -0.192 RESID 66 (V): C 176.390 176.390 176.651 -0.261 RESID 66 (V): CA 65.490 65.490 66.221 -0.730 RESID 66 (V): CB 30.340 30.340 31.435 -1.095 RESID 66 (V): H 7.831 7.831 8.707 -0.876 RESID 67 (S): N 110.222 110.222 114.561 -4.339 RESID 67 (S): HA 3.415 3.415 3.529 -0.114 RESID 67 (S): C 174.940 174.940 175.855 -0.915 RESID 67 (S): CA 60.310 60.310 60.572 -0.262 RESID 67 (S): CB 62.740 62.740 62.316 0.424 RESID 67 (S): H 7.379 7.379 7.892 -0.513 RESID 68 (K): N 118.440 118.440 119.326 -0.886 RESID 68 (K): HA 4.138 4.138 4.213 -0.075 RESID 68 (K): C 177.590 177.590 177.080 0.510 RESID 68 (K): CA 56.777 56.777 58.124 -1.347 RESID 68 (K): CB 31.650 31.650 33.292 -1.642 RESID 68 (K): H 7.125 7.125 7.633 -0.508 RESID 69 (F): N 113.589 113.589 111.962 1.627 RESID 69 (F): HA 4.838 4.838 4.575 0.263 RESID 69 (F): C 175.910 175.910 175.950 -0.040 RESID 69 (F): CA 56.180 56.180 55.515 0.665 RESID 69 (F): CB 37.750 37.750 38.409 -0.659 RESID 69 (F): H 7.276 7.276 7.091 0.185 RESID 70 (Y): N 120.233 120.233 120.995 -0.762 RESID 70 (Y): HA 3.890 3.890 4.119 -0.229 RESID 70 (Y): C 173.710 173.710 176.626 -2.916 RESID 70 (Y): CA 60.020 60.020 59.508 0.512 RESID 70 (Y): CB 37.590 37.590 37.024 0.566 RESID 70 (Y): H 7.055 7.055 7.977 -0.922 RESID 71 (D): N 115.241 115.241 118.512 -3.271 RESID 71 (D): HA 4.046 4.046 4.247 -0.201 RESID 71 (D): C 176.500 176.500 176.758 -0.258 RESID 71 (D): CA 53.490 53.490 55.890 -2.400 RESID 71 (D): CB 39.930 39.930 40.227 -0.297 RESID 71 (D): H 8.193 8.193 8.295 -0.102 RESID 72 (K): N 117.453 117.453 116.880 0.573 RESID 72 (K): HA 3.965 3.965 4.432 -0.467 RESID 72 (K): C 175.720 175.720 176.211 -0.491 RESID 72 (K): CA 54.580 54.580 55.547 -0.967 RESID 72 (K): CB 32.880 32.880 33.047 -0.167 RESID 72 (K): H 7.737 7.737 7.864 -0.127 RESID 73 (I): N 112.683 112.683 114.222 -1.539 RESID 73 (I): HA 4.490 4.490 4.573 -0.083 RESID 73 (I): C 174.170 174.170 174.262 -0.092 RESID 73 (I): CA 58.390 58.390 58.692 -0.302 RESID 73 (I): CB 40.700 40.700 41.528 -0.828 RESID 73 (I): H 6.776 6.776 7.436 -0.660 RESID 74 (N): N 122.212 122.212 119.912 2.300 RESID 74 (N): HA 4.379 4.379 4.660 -0.281 RESID 74 (N): C 176.870 176.870 176.618 0.252 RESID 74 (N): CA 55.140 55.140 53.311 1.829 RESID 74 (N): CB 39.900 39.900 38.945 0.955 RESID 74 (N): H 8.615 8.615 8.706 -0.091 RESID 75 (Q): N 125.170 125.170 124.763 0.407 RESID 75 (Q): HA 4.178 4.178 3.588 0.590 RESID 75 (Q): C 176.850 176.850 177.679 -0.829 RESID 75 (Q): CA 59.660 59.660 59.032 0.628 RESID 75 (Q): CB 29.240 29.240 28.190 1.050 RESID 75 (Q): H 9.034 9.034 8.761 0.273 RESID 76 (L): N 117.920 117.920 118.373 -0.453 RESID 76 (L): HA 3.965 3.965 3.914 0.051 RESID 76 (L): C 179.680 179.680 179.025 0.655 RESID 76 (L): CA 57.470 57.470 57.054 0.416 RESID 76 (L): CB 40.460 40.460 41.219 -0.759 RESID 76 (L): H 8.090 8.090 7.956 0.134 RESID 77 (S): N 116.225 116.225 115.821 0.404 RESID 77 (S): HA 3.922 3.922 3.888 0.034 RESID 77 (S): C 172.930 172.930 175.947 -3.017 RESID 77 (S): CA 62.290 62.290 61.452 0.838 RESID 77 (S): CB 62.500 62.500 62.942 -0.442 RESID 77 (S): H 7.510 7.510 7.627 -0.117 RESID 78 (V): N 117.910 117.910 118.508 -0.598 RESID 78 (V): HA 3.144 3.144 3.412 -0.268 RESID 78 (V): C 177.380 177.380 177.209 0.171 RESID 78 (V): CA 67.540 67.540 65.736 1.804 RESID 78 (V): CB 31.660 31.660 31.414 0.246 RESID 78 (V): H 7.315 7.315 7.436 -0.121 RESID 79 (V): N 115.795 115.795 116.737 -0.942 RESID 79 (V): HA 3.296 3.296 3.661 -0.365 RESID 79 (V): C 177.190 177.190 177.305 -0.115 RESID 79 (V): CA 67.010 67.010 66.231 0.779 RESID 79 (V): CB 31.760 31.760 30.978 0.782 RESID 79 (V): H 7.571 7.571 7.999 -0.428 RESID 80 (K): N 119.090 119.090 121.304 -2.214 RESID 80 (K): HA 3.770 3.770 3.926 -0.156 RESID 80 (K): C 180.080 180.080 178.870 1.210 RESID 80 (K): CA 60.410 60.410 59.765 0.645 RESID 80 (K): CB 31.495 31.495 32.273 -0.778 RESID 80 (K): H 7.762 7.762 7.834 -0.072 RESID 81 (Y): N 120.664 120.664 118.045 2.619 RESID 81 (Y): HA 3.760 3.760 3.546 0.214 RESID 81 (Y): C 178.834 178.834 178.078 0.756 RESID 81 (Y): CA 57.120 57.120 59.178 -2.058 RESID 81 (Y): CB 35.720 35.720 37.186 -1.466 RESID 81 (Y): H 8.320 8.320 7.508 0.812 RESID 82 (L): N 122.470 122.470 120.202 2.268 RESID 82 (L): HA 3.246 3.246 3.851 -0.605 RESID 82 (L): C 178.815 178.815 178.617 0.198 RESID 82 (L): CA 57.860 57.860 57.481 0.379 RESID 82 (L): CB 39.270 39.270 41.343 -2.073 RESID 82 (L): H 7.958 7.958 7.570 0.388 RESID 83 (L): N 119.300 119.300 119.806 -0.506 RESID 83 (L): HA 3.709 3.709 3.788 -0.079 RESID 83 (L): C 177.820 177.820 178.706 -0.886 RESID 83 (L): CA 58.710 58.710 58.623 0.087 RESID 83 (L): CB 39.710 39.710 41.397 -1.687 RESID 83 (L): H 8.892 8.892 8.636 0.256 RESID 84 (A): N 119.895 119.895 120.284 -0.389 RESID 84 (A): HA 4.248 4.248 4.017 0.231 RESID 84 (A): C 180.330 180.330 180.128 0.202 RESID 84 (A): CA 54.730 54.730 55.400 -0.670 RESID 84 (A): CB 18.810 18.810 18.169 0.641 RESID 84 (A): H 8.169 8.169 8.330 -0.161 RESID 85 (S): N 115.940 115.940 115.762 0.178 RESID 85 (S): HA 4.343 4.343 4.219 0.124 RESID 85 (S): C 173.900 173.900 176.504 -2.604 RESID 85 (S): CA 60.480 60.480 62.589 -2.109 RESID 85 (S): CB 63.200 63.200 63.142 0.058 RESID 85 (S): H 7.820 7.820 8.006 -0.186 RESID 86 (L): N 118.282 118.282 121.487 -3.205 RESID 86 (L): HA 4.225 4.225 4.215 0.010 RESID 86 (L): C 178.170 178.170 178.349 -0.179 RESID 86 (L): CA 54.610 54.610 57.178 -2.568 RESID 86 (L): CB 42.156 42.156 41.419 0.737 RESID 86 (L): H 7.568 7.568 8.161 -0.593 RESID 87 (K): N 121.521 121.521 118.751 2.770 RESID 87 (K): HA 4.028 4.028 4.339 -0.311 RESID 87 (K): C 176.880 176.880 178.173 -1.293 RESID 87 (K): CA 59.176 59.176 58.262 0.914 RESID 87 (K): CB 32.259 32.259 32.278 -0.019 RESID 87 (K): H 7.125 7.125 8.334 -1.209 RESID 88 (D): N 117.605 117.605 119.255 -1.650 RESID 88 (D): HA 4.668 4.668 4.663 0.005 RESID 88 (D): C 175.600 175.600 176.343 -0.743 RESID 88 (D): CA 54.600 54.600 55.974 -1.374 RESID 88 (D): CB 40.867 40.867 41.853 -0.986 RESID 88 (D): H 8.358 8.358 8.261 0.097 RESID 89 (S): N 113.811 113.811 117.040 -3.229 RESID 89 (S): HA 4.237 4.237 4.305 -0.068 RESID 89 (S): C 176.040 176.040 175.052 0.988 RESID 89 (S): CA 58.260 58.260 60.030 -1.770 RESID 89 (S): CB 63.831 63.831 63.615 0.216 RESID 89 (S): H 7.561 7.561 7.830 -0.269 RESID 90 (K): N 125.490 125.490 126.497 -1.007 RESID 90 (K): HA 4.105 4.105 3.817 0.288 RESID 90 (K): C 175.110 175.110 175.076 0.034 RESID 90 (K): CA 55.080 55.080 56.062 -0.981 RESID 90 (K): CB 32.142 32.142 30.178 1.964 RESID 90 (K): H 8.723 8.723 8.571 0.152 RESID 91 (D): N 120.393 120.393 119.666 0.727 RESID 91 (D): HA 4.651 4.651 4.471 0.180 RESID 91 (D): C 176.100 176.100 175.842 0.258 RESID 91 (D): CA 52.200 52.200 53.348 -1.148 RESID 91 (D): CB 40.700 40.700 40.682 0.018 RESID 91 (D): H 7.924 7.924 7.470 0.454 RESID 92 (F): N 122.620 122.620 121.323 1.297 RESID 92 (F): HA 4.364 4.364 4.493 -0.129 RESID 92 (F): CA 60.200 60.200 59.508 0.692 RESID 92 (F): CB 39.800 39.800 38.595 1.205 RESID 92 (F): H 7.823 7.823 7.450 0.373 RESID 93 (D): N 117.970 117.970 119.765 -1.795 RESID 93 (D): HA 4.471 4.471 4.444 0.027 RESID 93 (D): C 179.160 179.160 178.124 1.036 RESID 93 (D): CA 57.860 57.860 57.081 0.779 RESID 93 (D): CB 40.310 40.310 40.691 -0.381 RESID 93 (D): H 8.309 8.309 8.531 -0.222 RESID 94 (E): N 123.150 123.150 119.005 4.145 RESID 94 (E): HA 4.136 4.136 4.167 -0.031 RESID 94 (E): C 178.700 178.700 178.998 -0.298 RESID 94 (E): CA 59.340 59.340 59.303 0.037 RESID 94 (E): CB 29.860 29.860 29.248 0.612 RESID 94 (E): H 7.884 7.884 8.189 -0.305 RESID 95 (S): N 115.910 115.910 116.170 -0.260 RESID 95 (S): HA 4.326 4.326 4.240 0.086 RESID 95 (S): C 175.360 175.360 176.443 -1.083 RESID 95 (S): CA 62.500 62.500 62.053 0.447 RESID 95 (S): CB 62.230 62.230 62.834 -0.604 RESID 95 (S): H 8.181 8.181 8.384 -0.203 RESID 96 (L): N 119.630 119.630 123.392 -3.762 RESID 96 (L): HA 3.900 3.900 4.067 -0.167 RESID 96 (L): C 178.170 178.170 178.245 -0.075 RESID 96 (L): CA 58.330 58.330 58.016 0.314 RESID 96 (L): CB 41.550 41.550 41.445 0.105 RESID 96 (L): H 8.238 8.238 7.702 0.536 RESID 97 (K): N 120.131 120.131 119.125 1.006 RESID 97 (K): HA 4.063 4.063 3.981 0.082 RESID 97 (K): C 178.800 178.800 179.518 -0.718 RESID 97 (K): CA 59.460 59.460 59.339 0.121 RESID 97 (K): CB 31.660 31.660 31.968 -0.308 RESID 97 (K): H 7.585 7.585 7.759 -0.174 RESID 98 (Y): N 117.727 117.727 118.883 -1.156 RESID 98 (Y): HA 4.060 4.060 4.303 -0.243 RESID 98 (Y): C 179.900 179.900 178.275 1.625 RESID 98 (Y): CA 63.130 63.130 62.167 0.963 RESID 98 (Y): CB 39.240 39.240 38.583 0.657 RESID 98 (Y): H 8.034 8.034 8.804 -0.770 RESID 99 (L): N 120.667 120.667 119.003 1.664 RESID 99 (L): HA 3.908 3.908 4.186 -0.278 RESID 99 (L): C 177.440 177.440 179.123 -1.683 RESID 99 (L): CA 58.560 58.560 56.736 1.823 RESID 99 (L): CB 42.040 42.040 40.721 1.319 RESID 99 (L): H 8.224 8.224 8.433 -0.209 RESID 100 (D): N 119.480 119.480 121.854 -2.374 RESID 100 (D): HA 4.330 4.330 4.313 0.017 RESID 100 (D): C 179.770 179.770 177.737 2.033 RESID 100 (D): CA 57.530 57.530 58.208 -0.678 RESID 100 (D): CB 40.844 40.844 40.973 -0.129 RESID 100 (D): H 8.606 8.606 8.023 0.583 RESID 101 (D): N 120.060 120.060 120.210 -0.150 RESID 101 (D): HA 4.365 4.365 4.402 -0.037 RESID 101 (D): C 178.410 178.410 178.363 0.047 RESID 101 (D): CA 57.020 57.020 57.372 -0.352 RESID 101 (D): CB 40.340 40.340 40.936 -0.596 RESID 101 (D): H 8.459 8.459 7.703 0.756 RESID 102 (L): N 121.600 121.600 120.813 0.787 RESID 102 (L): HA 3.897 3.897 4.148 -0.251 RESID 102 (L): C 178.890 178.890 178.428 0.462 RESID 102 (L): CA 57.238 57.238 57.599 -0.361 RESID 102 (L): CB 39.830 39.830 41.956 -2.126 RESID 102 (L): H 7.698 7.698 8.428 -0.730 RESID 103 (K): N 119.150 119.150 120.295 -1.145 RESID 103 (K): HA 3.601 3.601 4.093 -0.492 RESID 103 (K): C 177.630 177.630 178.705 -1.075 RESID 103 (K): CA 60.630 60.630 59.910 0.720 RESID 103 (K): CB 32.340 32.340 32.408 -0.069 RESID 103 (K): H 8.128 8.128 8.489 -0.361 RESID 104 (A): N 119.949 119.949 121.555 -1.606 RESID 104 (A): HA 4.211 4.211 4.142 0.069 RESID 104 (A): C 179.710 179.710 179.879 -0.169 RESID 104 (A): CA 55.120 55.120 55.186 -0.066 RESID 104 (A): CB 17.844 17.844 18.286 -0.442 RESID 104 (A): H 8.119 8.119 7.964 0.155 RESID 105 (Q): N 119.420 119.420 118.667 0.753 RESID 105 (Q): HA 4.079 4.079 4.041 0.038 RESID 105 (Q): C 179.850 179.850 178.601 1.249 RESID 105 (Q): CA 58.910 58.910 58.743 0.167 RESID 105 (Q): CB 27.850 27.850 28.395 -0.545 RESID 105 (Q): H 8.023 8.023 8.044 -0.021 RESID 106 (F): N 119.920 119.920 118.781 1.139 RESID 106 (F): HA 4.340 4.340 4.240 0.100 RESID 106 (F): C 178.010 178.010 178.222 -0.212 RESID 106 (F): CA 57.330 57.330 61.418 -4.088 RESID 106 (F): CB 37.200 37.200 38.304 -1.104 RESID 106 (F): H 8.541 8.541 8.500 0.041 RESID 107 (Q): N 118.943 118.943 119.266 -0.323 RESID 107 (Q): HA 4.094 4.094 4.054 0.040 RESID 107 (Q): C 179.370 179.370 178.572 0.798 RESID 107 (Q): CA 59.270 59.270 59.712 -0.442 RESID 107 (Q): CB 28.490 28.490 28.427 0.063 RESID 107 (Q): H 8.753 8.753 8.465 0.288 RESID 108 (E): N 121.230 121.230 119.979 1.251 RESID 108 (E): HA 4.141 4.141 4.209 -0.068 RESID 108 (E): C 179.460 179.460 179.280 0.180 RESID 108 (E): CA 59.100 59.100 58.291 0.809 RESID 108 (E): CB 29.220 29.220 29.442 -0.222 RESID 108 (E): H 8.183 8.183 7.726 0.457 RESID 109 (L): N 120.196 120.196 120.246 -0.050 RESID 109 (L): HA 4.087 4.087 3.995 0.092 RESID 109 (L): C 179.600 179.600 178.926 0.674 RESID 109 (L): CA 58.010 58.010 57.554 0.456 RESID 109 (L): CB 41.660 41.660 41.558 0.102 RESID 109 (L): H 7.988 7.988 7.911 0.077 RESID 110 (D): N 119.355 119.355 120.144 -0.789 RESID 110 (D): HA 4.594 4.594 4.430 0.164 RESID 110 (D): C 178.110 178.110 178.484 -0.374 RESID 110 (D): CA 56.360 56.360 57.398 -1.038 RESID 110 (D): CB 40.220 40.220 40.687 -0.467 RESID 110 (D): H 7.962 7.962 8.592 -0.630 RESID 111 (S): N 115.990 115.990 115.529 0.461 RESID 111 (S): HA 4.345 4.345 4.189 0.156 RESID 111 (S): C 175.640 175.640 176.537 -0.897 RESID 111 (S): CA 60.490 60.490 61.828 -1.338 RESID 111 (S): CB 63.225 63.225 62.982 0.243 RESID 111 (S): H 8.067 8.067 8.170 -0.103 RESID 112 (K): N 120.764 120.764 122.016 -1.252 RESID 112 (K): HA 4.314 4.314 4.144 0.170 RESID 112 (K): C 176.940 176.940 177.947 -1.007 RESID 112 (K): CA 56.927 56.927 58.959 -2.033 RESID 112 (K): CB 32.559 32.559 32.799 -0.240 RESID 112 (K): H 7.734 7.734 7.627 0.107 RESID 113 (K): N 119.910 119.910 115.373 4.537 RESID 113 (K): HA 4.247 4.247 4.410 -0.163 RESID 113 (K): C 176.870 176.870 177.366 -0.496 RESID 113 (K): CA 57.011 57.011 56.800 0.211 RESID 113 (K): CB 32.518 32.518 34.141 -1.623 RESID 113 (K): H 7.836 7.836 7.665 0.171 RESID 114 (Q): N 120.303 120.303 118.868 1.435 RESID 114 (Q): HA 4.289 4.289 4.474 -0.185 RESID 114 (Q): CA 56.330 56.330 55.647 0.683 RESID 114 (Q): CB 29.180 29.180 28.971 0.208 RESID 114 (Q): H 8.333 8.333 8.144 0.189 RESID 115 (R): N 121.335 121.335 120.851 0.484 RESID 115 (R): HA 4.306 4.306 3.969 0.337 RESID 115 (R): CA 56.610 56.610 58.132 -1.522 RESID 115 (R): CB 30.640 30.640 30.025 0.615 RESID 115 (R): H 8.347 8.347 8.667 -0.320 RESID 116 (N): HA 4.785 4.785 4.297 0.488 RESID 116 (N): C 175.130 175.130 175.346 -0.216 RESID 116 (N): CA 53.100 53.100 55.818 -2.718 RESID 116 (N): CB 39.090 39.090 37.585 1.505 RESID 117 (N): N 118.260 118.260 118.920 -0.660 RESID 117 (N): HA 4.711 4.711 4.823 -0.112 RESID 117 (N): C 175.610 175.610 174.667 0.943 RESID 117 (N): CA 53.230 53.230 52.278 0.952 RESID 117 (N): CB 38.729 38.729 38.933 -0.204 RESID 117 (N): H 8.428 8.428 8.032 0.396 RESID 118 (G): N 109.052 109.052 110.355 -1.303 RESID 118 (G): C 174.210 174.210 175.007 -0.797 RESID 118 (G): CA 45.415 45.415 45.760 -0.345 RESID 118 (G): H 8.486 8.486 8.339 0.147 RESID 119 (S): N 115.711 115.711 115.144 0.567 RESID 119 (S): HA 4.450 4.450 4.365 0.085 RESID 119 (S): C 174.290 174.290 174.645 -0.355 RESID 119 (S): CA 58.450 58.450 58.641 -0.190 RESID 119 (S): CB 63.940 63.940 63.368 0.572 RESID 119 (S): H 8.027 8.027 8.298 -0.271 RESID 120 (K): N 122.990 122.990 119.968 3.022 RESID 120 (K): HA 4.313 4.313 4.341 -0.028 RESID 120 (K): CA 56.070 56.070 56.949 -0.879 RESID 120 (K): CB 32.780 32.780 32.836 -0.056 RESID 120 (K): H 8.446 8.446 7.446 1.000 RESID 121 (D): N 121.190 121.190 118.274 2.916 RESID 121 (D): HA 4.594 4.594 4.386 0.208 RESID 121 (D): CA 54.800 54.800 55.651 -0.851 RESID 121 (D): CB 41.770 41.770 39.589 2.181 RESID 121 (D): H 8.194 8.194 8.971 -0.777 RESID 122 (H): HA 4.839 4.839 4.719 0.120 RESID 122 (H): C 175.170 175.170 175.423 -0.253 RESID 122 (H): CA 56.490 56.490 56.178 0.312 RESID 122 (H): CB 28.010 28.010 31.364 -3.354 RESID 123 (G): N 109.174 109.174 108.917 0.257 RESID 123 (G): C 175.700 175.700 174.446 1.254 RESID 123 (G): CA 47.260 47.260 45.574 1.686 RESID 123 (G): H 8.617 8.617 7.970 0.647 RESID 124 (D): N 120.900 120.900 125.150 -4.250 RESID 124 (D): HA 4.435 4.435 4.286 0.149 RESID 124 (D): C 176.890 176.890 178.013 -1.123 RESID 124 (D): CA 56.900 56.900 56.893 0.007 RESID 124 (D): CB 40.170 40.170 40.715 -0.545 RESID 124 (D): H 8.704 8.704 8.554 0.150 RESID 125 (G): N 109.476 109.476 107.631 1.845 RESID 125 (G): C 174.840 174.840 176.166 -1.326 RESID 125 (G): CA 47.150 47.150 47.120 0.030 RESID 125 (G): H 8.436 8.436 8.384 0.052 RESID 126 (I): N 121.826 121.826 119.116 2.710 RESID 126 (I): HA 3.657 3.657 3.753 -0.096 RESID 126 (I): C 179.600 179.600 177.223 2.377 RESID 126 (I): CA 66.200 66.200 63.639 2.561 RESID 126 (I): CB 38.080 38.080 37.423 0.657 RESID 126 (I): H 8.469 8.469 7.253 1.216 RESID 127 (L): N 119.710 119.710 121.778 -2.068 RESID 127 (L): HA 4.228 4.228 3.946 0.282 RESID 127 (L): C 180.380 180.380 179.274 1.106 RESID 127 (L): CA 58.290 58.290 57.837 0.452 RESID 127 (L): CB 41.900 41.900 41.312 0.588 RESID 127 (L): H 7.955 7.955 7.857 0.098 RESID 128 (L): N 119.500 119.500 120.793 -1.293 RESID 128 (L): HA 4.222 4.222 3.953 0.269 RESID 128 (L): C 176.100 176.100 178.890 -2.790 RESID 128 (L): CA 57.840 57.840 58.101 -0.261 RESID 128 (L): CB 42.300 42.300 42.127 0.173 RESID 128 (L): H 7.482 7.482 7.998 -0.516 RESID 129 (I): N 121.176 121.176 119.305 1.871 RESID 129 (I): HA 3.440 3.440 3.521 -0.081 RESID 129 (I): C 177.590 177.590 177.626 -0.036 RESID 129 (I): CA 66.530 66.530 65.886 0.644 RESID 129 (I): CB 38.090 38.090 37.633 0.458 RESID 129 (I): H 8.238 8.238 8.271 -0.033 RESID 130 (D): N 120.580 120.580 120.435 0.145 RESID 130 (D): HA 4.561 4.561 4.303 0.258 RESID 130 (D): C 180.380 180.380 178.357 2.023 RESID 130 (D): CA 58.010 58.010 57.764 0.246 RESID 130 (D): CB 39.800 39.800 40.707 -0.907 RESID 130 (D): H 9.175 9.175 8.436 0.739 RESID 131 (S): N 117.055 117.055 115.919 1.136 RESID 131 (S): HA 4.350 4.350 4.160 0.190 RESID 131 (S): CA 61.610 61.610 62.074 -0.464 RESID 131 (S): CB 62.670 62.670 63.009 -0.339 RESID 131 (S): H 8.147 8.147 7.744 0.403 RESID 132 (E): N 125.100 125.100 122.700 2.400 RESID 132 (E): HA 4.076 4.076 4.158 -0.082 RESID 132 (E): C 178.170 178.170 179.025 -0.855 RESID 132 (E): CA 58.250 58.250 59.039 -0.789 RESID 132 (E): CB 29.240 29.240 29.407 -0.167 RESID 132 (E): H 7.992 7.992 8.202 -0.210 RESID 133 (I): N 126.599 126.599 116.673 9.926 RESID 133 (I): HA 3.418 3.418 4.058 -0.640 RESID 133 (I): C 177.100 177.100 177.645 -0.545 RESID 133 (I): CA 66.950 66.950 64.451 2.499 RESID 133 (I): CB 38.390 38.390 37.624 0.766 RESID 133 (I): H 9.336 9.336 8.223 1.113 RESID 134 (A): N 120.800 120.800 124.370 -3.570 RESID 134 (A): HA 4.192 4.192 3.970 0.222 RESID 134 (A): C 180.640 180.640 179.499 1.141 RESID 134 (A): CA 55.400 55.400 55.610 -0.210 RESID 134 (A): CB 17.460 17.460 18.225 -0.765 RESID 134 (A): H 7.846 7.846 8.425 -0.579 RESID 135 (R): N 118.650 118.650 118.152 0.498 RESID 135 (R): HA 3.970 3.970 4.126 -0.156 RESID 135 (R): C 178.830 178.830 178.948 -0.118 RESID 135 (R): CA 59.460 59.460 58.967 0.493 RESID 135 (R): CB 31.040 31.040 29.856 1.184 RESID 135 (R): H 7.906 7.906 8.397 -0.491 RESID 136 (T): N 117.218 117.218 116.967 0.251 RESID 136 (T): HA 3.688 3.688 4.023 -0.335 RESID 136 (T): C 176.190 176.190 176.752 -0.562 RESID 136 (T): CA 67.480 67.480 67.258 0.222 RESID 136 (T): CB 67.920 67.920 68.949 -1.029 RESID 136 (T): H 8.228 8.228 8.180 0.048 RESID 137 (Y): N 121.070 121.070 122.349 -1.279 RESID 137 (Y): HA 4.060 4.060 4.327 -0.267 RESID 137 (Y): C 178.380 178.380 177.395 0.985 RESID 137 (Y): CA 62.860 62.860 61.321 1.539 RESID 137 (Y): CB 37.870 37.870 38.739 -0.869 RESID 137 (Y): H 8.485 8.485 8.594 -0.109 RESID 138 (L): N 119.140 119.140 119.627 -0.487 RESID 138 (L): HA 4.030 4.030 4.274 -0.244 RESID 138 (L): CA 57.520 57.520 55.625 1.895 RESID 138 (L): CB 41.950 41.950 42.534 -0.584 RESID 138 (L): H 7.524 7.524 8.286 -0.762 RESID 139 (L): N 119.980 119.980 117.361 2.619 RESID 139 (L): HA 3.967 3.967 3.923 0.044 RESID 139 (L): CA 57.310 57.310 55.674 1.636 RESID 139 (L): CB 41.490 41.490 40.342 1.148 RESID 139 (L): H 7.608 7.608 7.606 0.002 RESID 140 (K): N 118.940 118.940 113.522 5.418 RESID 140 (K): HA 3.691 3.691 3.716 -0.025 RESID 140 (K): CA 58.660 58.660 57.986 0.674 RESID 140 (K): CB 32.590 32.590 30.819 1.771 RESID 140 (K): H 7.858 7.858 8.077 -0.219 RESID 141 (N): N 116.896 116.896 117.584 -0.688 RESID 141 (N): HA 4.551 4.551 4.498 0.053 RESID 141 (N): CA 54.600 54.600 55.109 -0.509 RESID 141 (N): CB 38.550 38.550 39.067 -0.517 RESID 141 (N): H 8.011 8.011 8.064 -0.053 RESID 142 (D): N 120.270 120.270 118.535 1.735 RESID 142 (D): HA 4.562 4.562 4.725 -0.163 RESID 142 (D): CA 55.800 55.800 53.328 2.473 RESID 142 (D): CB 40.920 40.920 40.449 0.471 RESID 142 (D): H 8.012 8.012 8.251 -0.239 RESID 143 (L): N 120.828 120.828 125.563 -4.735 RESID 143 (L): HA 4.290 4.290 4.391 -0.101 RESID 143 (L): CA 56.490 56.490 54.733 1.757 RESID 143 (L): CB 42.370 42.370 41.423 0.947 RESID 143 (L): H 7.844 7.844 8.226 -0.382 RESID 144 (V): N 119.340 119.340 123.822 -4.482 RESID 144 (V): HA 3.958 3.958 4.181 -0.223 RESID 144 (V): CA 63.680 63.680 62.712 0.968 RESID 144 (V): CB 32.170 32.170 32.932 -0.762 RESID 144 (V): H 7.870 7.870 8.303 -0.433 RESID 145 (K): N 119.706 119.706 124.095 -4.389 RESID 145 (K): HA 4.219 4.219 4.905 -0.686 RESID 145 (K): CA 57.090 57.090 55.276 1.815 RESID 145 (K): CB 33.040 33.040 35.518 -2.478 RESID 145 (K): H 8.029 8.029 8.550 -0.521 RESID 146 (A): N 123.501 123.501 124.521 -1.020 RESID 146 (A): HA 4.238 4.238 5.046 -0.808 RESID 146 (A): CA 53.170 53.170 51.397 1.773 RESID 146 (A): CB 18.860 18.860 21.188 -2.328 RESID 146 (A): H 8.113 8.113 8.807 -0.694 RESID 147 (R): N 119.440 119.440 119.445 -0.005 RESID 147 (R): CA 56.950 56.950 55.462 1.488 RESID 147 (R): CB 31.590 31.590 31.744 -0.154 RESID 147 (R): H 8.148 8.148 8.317 -0.169 RESID 148 (D): N 120.550 120.550 119.151 1.399 RESID 148 (D): HA 4.560 4.560 4.526 0.034 RESID 148 (D): CA 54.780 54.780 55.475 -0.695 RESID 148 (D): CB 40.880 40.880 41.259 -0.379 RESID 148 (D): H 8.241 8.241 8.178 0.063 RESID 149 (L): N 121.270 121.270 119.774 1.496 RESID 149 (L): HA 4.234 4.234 4.559 -0.325 RESID 149 (L): CA 55.280 55.280 54.770 0.509 RESID 149 (L): CB 42.004 42.004 43.392 -1.388 RESID 149 (L): H 7.975 7.975 7.486 0.489 RESID 150 (L): N 119.970 119.970 120.950 -0.980 RESID 150 (L): CA 55.500 55.500 53.697 1.803 RESID 150 (L): CB 42.430 42.430 44.747 -2.317 RESID 150 (L): H 7.882 7.882 7.666 0.216 RESID 151 (D): N 120.490 120.490 120.789 -0.299 RESID 151 (D): HA 4.221 4.221 4.341 -0.120 RESID 151 (D): CA 55.020 55.020 56.726 -1.706 RESID 151 (D): CB 41.400 41.400 41.051 0.349 RESID 151 (D): H 8.125 8.125 8.779 -0.654 RESID 152 (D): N 120.280 120.280 117.352 2.928 RESID 152 (D): HA 4.563 4.563 4.471 0.092 RESID 152 (D): CA 54.500 54.500 54.285 0.215 RESID 152 (D): CB 41.050 41.050 41.004 0.046 RESID 152 (D): H 8.178 8.178 8.138 0.040 RESID 153 (L): N 121.736 121.736 122.019 -0.283 RESID 153 (L): HA 4.241 4.241 4.166 0.075 RESID 153 (L): CA 56.050 56.050 55.909 0.141 RESID 153 (L): CB 42.040 42.040 42.329 -0.289 RESID 153 (L): H 8.126 8.126 7.483 0.643 RESID 155 (K): N 120.974 120.974 120.353 0.621 RESID 155 (K): HA 4.309 4.309 4.562 -0.253 RESID 155 (K): CA 56.100 56.100 55.827 0.273 RESID 155 (K): CB 32.930 32.930 33.457 -0.527 RESID 155 (K): H 7.969 7.969 8.895 -0.926 RESID 156 (T): N 114.520 114.520 115.073 -0.553 RESID 156 (T): HA 4.290 4.290 4.305 -0.015 RESID 156 (T): CA 62.300 62.300 62.189 0.111 RESID 156 (T): CB 69.670 69.670 69.936 -0.266 RESID 156 (T): H 8.076 8.076 8.823 -0.747 RESID 157 (L): N 120.050 120.050 124.020 -3.970 RESID 157 (L): HA 4.181 4.181 4.710 -0.529 RESID 157 (L): CA 56.820 56.820 54.729 2.091 RESID 157 (L): CB 43.300 43.300 42.441 0.859 RESID 157 (L): H 8.304 8.304 8.472 -0.168 RESID 158 (D): N 124.410 124.410 119.526 4.884 RESID 158 (D): HA 4.511 4.511 4.414 0.097 RESID 158 (D): CA 54.680 54.680 55.633 -0.953 RESID 158 (D): CB 40.695 40.695 40.971 -0.276 RESID 158 (D): H 7.975 7.975 8.538 -0.563 RESID 159 (K): N 128.070 128.070 116.312 11.758 RESID 159 (K): HA 4.317 4.317 4.599 -0.282 RESID 159 (K): CA 56.140 56.140 55.083 1.057 RESID 159 (K): CB 32.780 32.780 34.679 -1.899 RESID 159 (K): H 7.965 7.965 7.671 0.294 N HA C CA CB H RESID 3 (N): 0.825 -0.235 0.811 -0.266 -0.247 0.471 RESID 4 (N): -1.430 -0.046 0.116 1.476 -1.349 -0.186 RESID 5 (H): -2.552 0.406 -0.742 -2.816 -0.534 -0.547 RESID 6 (E): 3.392 0.069 -0.876 -0.711 0.630 -0.334 RESID 7 (I): -0.787 0.026 -1.375 -1.367 0.057 0.549 RESID 8 (D): -0.297 0.069 0.538 -0.714 -0.048 -0.251 RESID 9 (T): -1.190 0.139 0.111 -1.779 -0.061 0.594 RESID 10 (I): 0.901 0.199 2.163 -2.084 0.485 -0.288 RESID 11 (L): -2.290 0.076 -0.408 -0.621 0.852 -0.266 RESID 12 (S): -0.318 -0.164 0.163 -0.282 -0.450 -0.166 RESID 13 (T): -2.509 -0.155 0.040 -0.318 0.128 -0.226 RESID 14 (L): -2.272 0.184 -1.217 -1.437 0.192 -1.122 RESID 15 (R): 2.259 -1.939 -0.404 0.036 -0.704 -0.357 RESID 16 (M): -2.652 -0.302 0.341 -0.314 -0.802 -0.846 RESID 17 (E): -3.305 -0.015 -0.555 -1.022 0.753 -0.645 RESID 18 (A): 1.021 0.148 -0.151 -0.556 1.537 -0.424 RESID 19 (D): 1.904 0.107 ----- 0.698 1.872 0.430 RESID 20 (P): ----- -0.806 0.646 -0.440 0.104 ----- RESID 21 (S): 0.364 -0.035 0.477 0.206 -0.319 0.035 RESID 22 (L): -0.635 0.437 0.566 -2.027 1.038 0.697 RESID 23 (H): 2.790 -0.012 ----- 0.044 1.280 0.201 RESID 24 (P): ----- 0.016 1.383 0.435 -0.033 ----- RESID 25 (L): 0.359 -0.916 -1.078 -0.033 -1.257 -0.212 RESID 26 (F): -6.986 -0.888 1.514 1.622 -0.765 -0.739 RESID 27 (E): 0.803 0.139 0.437 -0.613 -0.009 -1.363 RESID 28 (Q): 0.769 -0.678 -0.995 1.165 -1.167 -0.825 RESID 29 (F): -5.510 0.267 0.693 -4.868 -1.193 0.524 RESID 30 (E): -4.524 0.238 -0.742 -0.183 0.836 -1.070 RESID 31 (K): -0.795 0.059 -0.286 0.029 1.008 -0.313 RESID 32 (F): -2.864 0.290 -0.045 -2.433 -0.149 0.424 RESID 33 (Y): -1.958 -0.094 0.045 0.398 0.215 -0.123 RESID 34 (E): 1.037 -0.173 -0.310 -0.175 -0.534 -0.479 RESID 35 (E): -1.862 -0.079 -1.665 -0.107 0.462 -0.137 RESID 36 (K): -0.053 -1.180 -0.626 -0.507 2.161 -0.277 RESID 37 (L): -0.638 0.143 -0.027 -1.503 0.747 -0.394 RESID 38 (W): -3.463 0.441 0.396 -1.196 1.610 -0.768 RESID 39 (F): 2.573 -0.097 1.458 0.616 -1.089 0.537 RESID 40 (Q): 3.614 -0.166 0.525 1.585 -1.691 0.657 RESID 41 (L): -2.595 0.218 0.112 -0.341 -0.051 -0.053 RESID 42 (S): 0.137 0.152 -0.800 -0.973 -0.131 0.477 RESID 43 (E): 2.398 0.046 -1.550 0.886 0.741 -0.132 RESID 44 (S): 0.571 -0.067 -0.261 1.340 -0.128 -0.078 RESID 45 (L): -0.838 -0.233 0.485 0.372 -1.354 0.254 RESID 46 (T): 2.282 0.099 -1.147 -0.197 0.376 0.291 RESID 47 (K): -2.860 0.037 0.082 0.010 -0.095 -0.688 RESID 48 (F): -2.573 -0.236 0.187 1.089 0.861 -0.488 RESID 49 (F): -0.090 -0.445 -2.176 3.805 -0.588 0.746 RESID 50 (D): -3.155 0.391 0.293 -1.407 0.269 -0.098 RESID 51 (D): 2.441 -0.001 1.716 0.627 1.092 -0.260 RESID 52 (A): 2.120 0.162 0.951 1.008 0.098 0.514 RESID 53 (K): -3.505 0.328 0.450 -0.964 0.452 0.912 RESID 54 (S): -0.599 -0.240 -0.762 -1.669 1.223 0.867 RESID 55 (T): -1.281 -0.266 ----- 1.440 0.386 0.014 RESID 56 (P): ----- 0.210 -1.368 -0.452 0.167 ----- RESID 57 (L): 0.673 0.319 -1.980 -2.565 4.281 0.661 RESID 58 (R): -2.339 -0.442 -1.468 4.378 0.938 -0.738 RESID 59 (L): -0.907 0.137 0.313 0.215 -0.179 0.741 RESID 60 (R): -1.252 0.230 1.114 0.006 0.592 0.675 RESID 61 (L): 2.005 -0.141 1.271 0.701 -0.107 0.413 RESID 62 (Y): 2.546 -0.066 -1.029 1.458 0.189 1.740 RESID 63 (D): 1.362 0.070 0.984 1.130 0.472 0.883 RESID 64 (N): -2.285 -0.061 -0.848 0.673 -1.055 0.175 RESID 65 (F): -4.344 0.085 -2.275 -2.746 0.942 -0.450 RESID 66 (V): -3.261 -0.192 -0.261 -0.730 -1.095 -0.876 RESID 67 (S): -4.339 -0.114 -0.915 -0.262 0.424 -0.513 RESID 68 (K): -0.886 -0.075 0.510 -1.347 -1.642 -0.508 RESID 69 (F): 1.627 0.263 -0.040 0.665 -0.659 0.185 RESID 70 (Y): -0.762 -0.229 -2.916 0.512 0.566 -0.922 RESID 71 (D): -3.271 -0.201 -0.258 -2.400 -0.297 -0.102 RESID 72 (K): 0.573 -0.467 -0.491 -0.967 -0.167 -0.127 RESID 73 (I): -1.539 -0.083 -0.092 -0.302 -0.828 -0.660 RESID 74 (N): 2.300 -0.281 0.252 1.829 0.955 -0.091 RESID 75 (Q): 0.407 0.590 -0.829 0.628 1.050 0.273 RESID 76 (L): -0.453 0.051 0.655 0.416 -0.759 0.134 RESID 77 (S): 0.404 0.034 -3.017 0.838 -0.442 -0.117 RESID 78 (V): -0.598 -0.268 0.171 1.804 0.246 -0.121 RESID 79 (V): -0.942 -0.365 -0.115 0.779 0.782 -0.428 RESID 80 (K): -2.214 -0.156 1.210 0.645 -0.778 -0.072 RESID 81 (Y): 2.619 0.214 0.756 -2.058 -1.466 0.812 RESID 82 (L): 2.268 -0.605 0.198 0.379 -2.073 0.388 RESID 83 (L): -0.506 -0.079 -0.886 0.087 -1.687 0.256 RESID 84 (A): -0.389 0.231 0.202 -0.670 0.641 -0.161 RESID 85 (S): 0.178 0.124 -2.604 -2.109 0.058 -0.186 RESID 86 (L): -3.205 0.010 -0.179 -2.568 0.737 -0.593 RESID 87 (K): 2.770 -0.311 -1.293 0.914 -0.019 -1.209 RESID 88 (D): -1.650 0.005 -0.743 -1.374 -0.986 0.097 RESID 89 (S): -3.229 -0.068 0.988 -1.770 0.216 -0.269 RESID 90 (K): -1.007 0.288 0.034 -0.981 1.964 0.152 RESID 91 (D): 0.727 0.180 0.258 -1.148 0.018 0.454 RESID 92 (F): 1.297 -0.129 ----- 0.692 1.205 0.373 RESID 93 (D): -1.795 0.027 1.036 0.779 -0.381 -0.222 RESID 94 (E): 4.145 -0.031 -0.298 0.037 0.612 -0.305 RESID 95 (S): -0.260 0.086 -1.083 0.447 -0.604 -0.203 RESID 96 (L): -3.762 -0.167 -0.075 0.314 0.105 0.536 RESID 97 (K): 1.006 0.082 -0.718 0.121 -0.308 -0.174 RESID 98 (Y): -1.156 -0.243 1.625 0.963 0.657 -0.770 RESID 99 (L): 1.664 -0.278 -1.683 1.823 1.319 -0.209 RESID 100 (D): -2.374 0.017 2.033 -0.678 -0.129 0.583 RESID 101 (D): -0.150 -0.037 0.047 -0.352 -0.596 0.756 RESID 102 (L): 0.787 -0.251 0.462 -0.361 -2.126 -0.730 RESID 103 (K): -1.145 -0.492 -1.075 0.720 -0.069 -0.361 RESID 104 (A): -1.606 0.069 -0.169 -0.066 -0.442 0.155 RESID 105 (Q): 0.753 0.038 1.249 0.167 -0.545 -0.021 RESID 106 (F): 1.139 0.100 -0.212 -4.088 -1.104 0.041 RESID 107 (Q): -0.323 0.040 0.798 -0.442 0.063 0.288 RESID 108 (E): 1.251 -0.068 0.180 0.809 -0.222 0.457 RESID 109 (L): -0.050 0.092 0.674 0.456 0.102 0.077 RESID 110 (D): -0.789 0.164 -0.374 -1.038 -0.467 -0.630 RESID 111 (S): 0.461 0.156 -0.897 -1.338 0.243 -0.103 RESID 112 (K): -1.252 0.170 -1.007 -2.033 -0.240 0.107 RESID 113 (K): 4.537 -0.163 -0.496 0.211 -1.623 0.171 RESID 114 (Q): 1.435 -0.185 ----- 0.683 0.208 0.189 RESID 115 (R): 0.484 0.337 ----- -1.522 0.615 -0.320 RESID 116 (N): ----- 0.488 -0.216 -2.718 1.505 ----- RESID 117 (N): -0.660 -0.112 0.943 0.952 -0.204 0.396 RESID 118 (G): -1.303 ----- -0.797 -0.345 ----- 0.147 RESID 119 (S): 0.567 0.085 -0.355 -0.190 0.572 -0.271 RESID 120 (K): 3.022 -0.028 ----- -0.879 -0.056 1.000 RESID 121 (D): 2.916 0.208 ----- -0.851 2.181 -0.777 RESID 122 (H): ----- 0.120 -0.253 0.312 -3.354 ----- RESID 123 (G): 0.257 ----- 1.254 1.686 ----- 0.647 RESID 124 (D): -4.250 0.149 -1.123 0.007 -0.545 0.150 RESID 125 (G): 1.845 ----- -1.326 0.030 ----- 0.052 RESID 126 (I): 2.710 -0.096 2.377 2.561 0.657 1.216 RESID 127 (L): -2.068 0.282 1.106 0.452 0.588 0.098 RESID 128 (L): -1.293 0.269 -2.790 -0.261 0.173 -0.516 RESID 129 (I): 1.871 -0.081 -0.036 0.644 0.458 -0.033 RESID 130 (D): 0.145 0.258 2.023 0.246 -0.907 0.739 RESID 131 (S): 1.136 0.190 ----- -0.464 -0.339 0.403 RESID 132 (E): 2.400 -0.082 -0.855 -0.789 -0.167 -0.210 RESID 133 (I): 9.926 -0.640 -0.545 2.499 0.766 1.113 RESID 134 (A): -3.570 0.222 1.141 -0.210 -0.765 -0.579 RESID 135 (R): 0.498 -0.156 -0.118 0.493 1.184 -0.491 RESID 136 (T): 0.251 -0.335 -0.562 0.222 -1.029 0.048 RESID 137 (Y): -1.279 -0.267 0.985 1.539 -0.869 -0.109 RESID 138 (L): -0.487 -0.244 ----- 1.895 -0.584 -0.762 RESID 139 (L): 2.619 0.044 ----- 1.636 1.148 0.002 RESID 140 (K): 5.418 -0.025 ----- 0.674 1.771 -0.219 RESID 141 (N): -0.688 0.053 ----- -0.509 -0.517 -0.053 RESID 142 (D): 1.735 -0.163 ----- 2.473 0.471 -0.239 RESID 143 (L): -4.735 -0.101 ----- 1.757 0.947 -0.382 RESID 144 (V): -4.482 -0.223 ----- 0.968 -0.762 -0.433 RESID 145 (K): -4.389 -0.686 ----- 1.815 -2.478 -0.521 RESID 146 (A): -1.020 -0.808 ----- 1.773 -2.328 -0.694 RESID 147 (R): -0.005 ----- ----- 1.488 -0.154 -0.169 RESID 148 (D): 1.399 0.034 ----- -0.695 -0.379 0.063 RESID 149 (L): 1.496 -0.325 ----- 0.509 -1.388 0.489 RESID 150 (L): -0.980 ----- ----- 1.803 -2.317 0.216 RESID 151 (D): -0.299 -0.120 ----- -1.706 0.349 -0.654 RESID 152 (D): 2.928 0.092 ----- 0.215 0.046 0.040 RESID 153 (L): -0.283 0.075 ----- 0.141 -0.289 0.643 RESID 155 (K): 0.621 -0.253 ----- 0.273 -0.527 -0.926 RESID 156 (T): -0.553 -0.015 ----- 0.111 -0.266 -0.747 RESID 157 (L): -3.970 -0.529 ----- 2.091 0.859 -0.168 RESID 158 (D): 4.884 0.097 ----- -0.953 -0.276 -0.563 RESID 159 (K): 11.758 -0.282 ----- 1.057 -1.899 0.294 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 152 Average Difference: 0.163 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 157 Average Difference: 0.055 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 127 Average Difference: 0.117 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 157 Average Difference: 0.018 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 154 Average Difference: 0.033 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 152 Average Difference: 0.049 +/- 0.530 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.150 -0.290 RESID 2 (F): HA 4.669 4.669 4.342 0.327 RESID 2 (F): C 175.375 175.375 175.785 -0.410 RESID 2 (F): CA 57.420 57.420 60.276 -2.856 RESID 2 (F): CB 39.560 39.560 39.055 0.505 RESID 2 (F): H 8.310 8.310 9.045 -0.735 RESID 3 (N): N 120.218 120.218 118.928 1.290 RESID 3 (N): HA 4.660 4.660 4.818 -0.158 RESID 3 (N): C 174.878 174.878 174.094 0.784 RESID 3 (N): CA 53.830 53.830 54.417 -0.587 RESID 3 (N): CB 39.494 39.494 39.171 0.323 RESID 3 (N): H 8.600 8.600 8.326 0.274 RESID 4 (N): N 119.180 119.180 122.578 -3.398 RESID 4 (N): HA 4.661 4.661 4.866 -0.205 RESID 4 (N): C 175.395 175.395 175.822 -0.427 RESID 4 (N): CA 54.060 54.060 52.385 1.675 RESID 4 (N): CB 38.590 38.590 40.331 -1.741 RESID 4 (N): H 8.509 8.509 8.195 0.314 RESID 5 (H): N 119.307 119.307 117.618 1.689 RESID 5 (H): HA 4.605 4.605 4.225 0.380 RESID 5 (H): C 176.254 176.254 177.145 -0.891 RESID 5 (H): CA 57.540 57.540 59.371 -1.831 RESID 5 (H): CB 29.730 29.730 29.442 0.288 RESID 5 (H): H 8.463 8.463 8.993 -0.530 RESID 6 (E): N 121.109 121.109 120.116 0.993 RESID 6 (E): HA 4.203 4.203 3.918 0.285 RESID 6 (E): C 178.146 178.146 179.029 -0.883 RESID 6 (E): CA 58.250 58.250 58.878 -0.628 RESID 6 (E): CB 29.800 29.800 29.559 0.241 RESID 6 (E): H 8.416 8.416 8.612 -0.196 RESID 7 (I): N 119.745 119.745 120.156 -0.411 RESID 7 (I): HA 3.883 3.883 3.859 0.024 RESID 7 (I): C 176.770 176.770 178.189 -1.419 RESID 7 (I): CA 62.600 62.600 63.662 -1.062 RESID 7 (I): CB 37.050 37.050 36.994 0.056 RESID 7 (I): H 8.218 8.218 7.555 0.663 RESID 8 (D): N 120.081 120.081 121.314 -1.233 RESID 8 (D): HA 4.333 4.333 4.380 -0.047 RESID 8 (D): C 178.870 178.870 178.461 0.409 RESID 8 (D): CA 57.170 57.170 58.058 -0.888 RESID 8 (D): CB 40.700 40.700 40.854 -0.154 RESID 8 (D): H 8.415 8.415 8.856 -0.441 RESID 9 (T): N 115.764 115.764 117.054 -1.290 RESID 9 (T): HA 4.035 4.035 3.966 0.069 RESID 9 (T): C 176.620 176.620 176.498 0.122 RESID 9 (T): CA 65.760 65.760 67.537 -1.777 RESID 9 (T): CB 68.760 68.760 68.883 -0.123 RESID 9 (T): H 8.026 8.026 7.472 0.554 RESID 10 (I): N 123.792 123.792 122.776 1.016 RESID 10 (I): HA 3.836 3.836 3.644 0.192 RESID 10 (I): C 179.750 179.750 177.552 2.198 RESID 10 (I): CA 63.730 63.730 65.908 -2.178 RESID 10 (I): CB 38.240 38.240 37.895 0.345 RESID 10 (I): H 7.977 7.977 8.409 -0.432 RESID 11 (L): N 117.855 117.855 120.032 -2.177 RESID 11 (L): HA 3.979 3.979 3.738 0.241 RESID 11 (L): C 178.950 178.950 179.322 -0.372 RESID 11 (L): CA 57.840 57.840 58.141 -0.301 RESID 11 (L): CB 41.360 41.360 40.509 0.851 RESID 11 (L): H 8.301 8.301 8.578 -0.277 RESID 12 (S): N 114.650 114.650 115.616 -0.966 RESID 12 (S): HA 3.935 3.935 4.136 -0.201 RESID 12 (S): C 176.870 176.870 176.611 0.259 RESID 12 (S): CA 62.000 62.000 62.600 -0.600 RESID 12 (S): CB 62.290 62.290 62.913 -0.623 RESID 12 (S): H 8.304 8.304 8.307 -0.003 RESID 13 (T): N 117.362 117.362 120.357 -2.995 RESID 13 (T): HA 3.907 3.907 3.900 0.007 RESID 13 (T): C 176.600 176.600 176.598 0.002 RESID 13 (T): CA 66.290 66.290 67.046 -0.756 RESID 13 (T): CB 68.950 68.950 68.698 0.252 RESID 13 (T): H 7.881 7.881 8.199 -0.318 RESID 14 (L): N 120.121 120.121 122.159 -2.038 RESID 14 (L): HA 4.216 4.216 3.937 0.279 RESID 14 (L): C 177.610 177.610 179.228 -1.618 RESID 14 (L): CA 57.620 57.620 58.191 -0.571 RESID 14 (L): CB 41.830 41.830 41.280 0.550 RESID 14 (L): H 7.537 7.537 8.528 -0.991 RESID 15 (R): N 119.710 119.710 117.325 2.385 RESID 15 (R): HA 2.303 2.303 4.143 -1.840 RESID 15 (R): C 177.650 177.650 178.123 -0.473 RESID 15 (R): CA 59.050 59.050 59.199 -0.149 RESID 15 (R): CB 29.780 29.780 30.314 -0.534 RESID 15 (R): H 8.026 8.026 7.877 0.149 RESID 16 (M): N 113.235 113.235 116.385 -3.150 RESID 16 (M): HA 4.083 4.083 4.282 -0.199 RESID 16 (M): C 177.880 177.880 177.773 0.107 RESID 16 (M): CA 57.670 57.670 58.336 -0.666 RESID 16 (M): CB 32.250 32.250 33.065 -0.815 RESID 16 (M): H 7.189 7.189 7.997 -0.808 RESID 17 (E): N 116.908 116.908 116.841 0.067 RESID 17 (E): HA 4.289 4.289 4.261 0.028 RESID 17 (E): C 176.330 176.330 176.945 -0.615 RESID 17 (E): CA 56.400 56.400 57.152 -0.752 RESID 17 (E): CB 31.660 31.660 30.334 1.326 RESID 17 (E): H 7.148 7.148 8.196 -1.048 RESID 18 (A): N 122.694 122.694 122.569 0.125 RESID 18 (A): HA 4.318 4.318 4.356 -0.038 RESID 18 (A): C 176.850 176.850 176.975 -0.125 RESID 18 (A): CA 51.490 51.490 52.141 -0.651 RESID 18 (A): CB 21.132 21.132 19.792 1.340 RESID 18 (A): H 7.531 7.531 7.835 -0.304 RESID 19 (D): N 123.564 123.564 123.853 -0.289 RESID 19 (D): HA 4.662 4.662 4.608 0.054 RESID 19 (D): CA 53.170 53.170 52.520 0.650 RESID 19 (D): CB 43.650 43.650 42.014 1.637 RESID 19 (D): H 8.728 8.728 8.457 0.271 RESID 20 (P): HA 2.507 2.507 3.404 -0.897 RESID 20 (P): C 178.873 178.873 178.055 0.818 RESID 20 (P): CA 64.314 64.314 64.822 -0.508 RESID 20 (P): CB 31.850 31.850 31.775 0.075 RESID 21 (S): N 115.315 115.315 114.743 0.572 RESID 21 (S): HA 4.132 4.132 4.117 0.015 RESID 21 (S): C 176.140 176.140 175.509 0.631 RESID 21 (S): CA 61.561 61.561 61.266 0.295 RESID 21 (S): CB 62.602 62.602 62.990 -0.388 RESID 21 (S): H 8.673 8.673 8.579 0.094 RESID 22 (L): N 118.660 118.660 118.451 0.209 RESID 22 (L): HA 4.592 4.592 3.985 0.607 RESID 22 (L): C 178.530 178.530 177.182 1.348 RESID 22 (L): CA 54.410 54.410 54.648 -0.238 RESID 22 (L): CB 42.960 42.960 41.842 1.118 RESID 22 (L): H 8.408 8.408 7.673 0.735 RESID 23 (H): N 121.418 121.418 118.887 2.531 RESID 23 (H): HA 4.571 4.571 4.417 0.154 RESID 23 (H): CA 61.010 61.010 61.158 -0.148 RESID 23 (H): CB 28.960 28.960 27.718 1.242 RESID 23 (H): H 7.945 7.945 7.317 0.628 RESID 24 (P): HA 4.360 4.360 4.293 0.067 RESID 24 (P): C 179.200 179.200 178.677 0.523 RESID 24 (P): CA 66.250 66.250 65.894 0.355 RESID 24 (P): CB 31.370 31.370 31.344 0.026 RESID 25 (L): N 114.512 114.512 118.104 -3.592 RESID 25 (L): HA 3.683 3.683 4.164 -0.481 RESID 25 (L): C 177.400 177.400 178.399 -0.999 RESID 25 (L): CA 57.151 57.151 57.490 -0.339 RESID 25 (L): CB 40.740 40.740 41.570 -0.830 RESID 25 (L): H 7.201 7.201 8.000 -0.799 RESID 26 (F): N 115.083 115.083 117.448 -2.365 RESID 26 (F): HA 3.379 3.379 4.442 -1.063 RESID 26 (F): C 178.470 178.470 177.801 0.669 RESID 26 (F): CA 62.290 62.290 59.679 2.611 RESID 26 (F): CB 38.503 38.503 38.154 0.349 RESID 26 (F): H 7.249 7.249 7.848 -0.599 RESID 27 (E): N 119.115 119.115 119.324 -0.209 RESID 27 (E): HA 4.000 4.000 4.181 -0.181 RESID 27 (E): C 179.180 179.180 179.363 -0.183 RESID 27 (E): CA 59.310 59.310 59.710 -0.400 RESID 27 (E): CB 29.160 29.160 28.825 0.335 RESID 27 (E): H 7.303 7.303 7.984 -0.681 RESID 28 (Q): N 119.304 119.304 119.338 -0.034 RESID 28 (Q): HA 3.273 3.273 4.216 -0.943 RESID 28 (Q): C 177.270 177.270 178.531 -1.261 RESID 28 (Q): CA 58.750 58.750 58.510 0.240 RESID 28 (Q): CB 26.840 26.840 28.564 -1.724 RESID 28 (Q): H 7.099 7.099 7.918 -0.819 RESID 29 (F): N 117.236 117.236 122.270 -5.034 RESID 29 (F): HA 4.515 4.515 4.320 0.195 RESID 29 (F): C 177.500 177.500 177.310 0.190 RESID 29 (F): CA 56.550 56.550 61.598 -5.048 RESID 29 (F): CB 37.650 37.650 39.434 -1.784 RESID 29 (F): H 8.522 8.522 8.242 0.280 RESID 30 (E): N 115.350 115.350 119.752 -4.402 RESID 30 (E): HA 3.832 3.832 3.992 -0.160 RESID 30 (E): C 177.860 177.860 178.655 -0.795 RESID 30 (E): CA 59.610 59.610 59.975 -0.365 RESID 30 (E): CB 30.210 30.210 29.630 0.580 RESID 30 (E): H 7.331 7.331 8.751 -1.420 RESID 31 (K): N 118.781 118.781 120.071 -1.290 RESID 31 (K): HA 4.066 4.066 3.995 0.071 RESID 31 (K): C 178.590 178.590 178.894 -0.304 RESID 31 (K): CA 58.790 58.790 59.481 -0.691 RESID 31 (K): CB 32.670 32.670 32.152 0.518 RESID 31 (K): H 7.571 7.571 7.922 -0.351 RESID 32 (F): N 115.669 115.669 117.229 -1.560 RESID 32 (F): HA 4.549 4.549 4.231 0.318 RESID 32 (F): C 178.050 178.050 177.956 0.094 RESID 32 (F): CA 58.010 58.010 60.783 -2.773 RESID 32 (F): CB 38.170 38.170 38.600 -0.430 RESID 32 (F): H 8.930 8.930 8.613 0.317 RESID 33 (Y): N 118.327 118.327 120.526 -2.199 RESID 33 (Y): HA 3.809 3.809 4.061 -0.252 RESID 33 (Y): C 178.300 178.300 178.037 0.263 RESID 33 (Y): CA 61.920 61.920 61.888 0.032 RESID 33 (Y): CB 38.700 38.700 38.590 0.110 RESID 33 (Y): H 8.079 8.079 8.156 -0.077 RESID 34 (E): N 121.381 121.381 119.710 1.671 RESID 34 (E): HA 3.822 3.822 3.954 -0.132 RESID 34 (E): C 178.400 178.400 178.820 -0.420 RESID 34 (E): CA 59.640 59.640 59.477 0.163 RESID 34 (E): CB 29.035 29.035 29.605 -0.570 RESID 34 (E): H 8.034 8.034 8.391 -0.357 RESID 35 (E): N 114.457 114.457 117.151 -2.694 RESID 35 (E): HA 4.099 4.099 4.142 -0.043 RESID 35 (E): C 174.250 174.250 176.141 -1.891 RESID 35 (E): CA 56.050 56.050 56.286 -0.236 RESID 35 (E): CB 30.290 30.290 29.750 0.540 RESID 35 (E): H 7.775 7.775 7.828 -0.053 RESID 36 (K): N 116.469 116.469 117.232 -0.763 RESID 36 (K): HA 1.932 1.932 2.269 -0.337 RESID 36 (K): C 174.800 174.800 174.453 0.347 RESID 36 (K): CA 55.810 55.810 56.676 -0.866 RESID 36 (K): CB 32.640 32.640 30.001 2.639 RESID 36 (K): H 7.211 7.211 7.412 -0.201 RESID 37 (L): N 120.632 120.632 120.305 0.327 RESID 37 (L): HA 4.378 4.378 4.127 0.251 RESID 37 (L): C 177.040 177.040 176.494 0.546 RESID 37 (L): CA 51.720 51.720 52.594 -0.874 RESID 37 (L): CB 39.610 39.610 40.258 -0.648 RESID 37 (L): H 7.888 7.888 8.390 -0.502 RESID 38 (W): N 120.793 120.793 121.138 -0.345 RESID 38 (W): HA 4.300 4.300 3.797 0.503 RESID 38 (W): C 178.610 178.610 177.699 0.911 RESID 38 (W): CA 59.180 59.180 59.822 -0.642 RESID 38 (W): CB 30.350 30.350 28.734 1.616 RESID 38 (W): H 6.682 6.682 6.691 -0.009 RESID 39 (F): N 120.261 120.261 115.469 4.792 RESID 39 (F): HA 4.346 4.346 4.482 -0.136 RESID 39 (F): C 178.660 178.660 177.600 1.060 RESID 39 (F): CA 61.920 61.920 60.050 1.869 RESID 39 (F): CB 38.090 38.090 37.353 0.737 RESID 39 (F): H 8.994 8.994 6.854 2.140 RESID 40 (Q): N 122.518 122.518 119.290 3.228 RESID 40 (Q): HA 3.660 3.660 3.916 -0.256 RESID 40 (Q): C 178.620 178.620 178.220 0.400 RESID 40 (Q): CA 59.880 59.880 58.249 1.631 RESID 40 (Q): CB 25.511 25.511 27.147 -1.636 RESID 40 (Q): H 8.455 8.455 7.716 0.739 RESID 41 (L): N 119.549 119.549 122.197 -2.648 RESID 41 (L): HA 4.354 4.354 4.143 0.211 RESID 41 (L): C 178.570 178.570 178.453 0.117 RESID 41 (L): CA 58.200 58.200 58.654 -0.454 RESID 41 (L): CB 41.620 41.620 41.668 -0.048 RESID 41 (L): H 8.560 8.560 8.424 0.136 RESID 42 (S): N 115.395 115.395 115.300 0.095 RESID 42 (S): HA 4.554 4.554 4.359 0.195 RESID 42 (S): C 176.160 176.160 176.973 -0.813 RESID 42 (S): CA 61.680 61.680 62.836 -1.155 RESID 42 (S): CB 62.800 62.800 62.927 -0.127 RESID 42 (S): H 8.538 8.538 8.369 0.169 RESID 43 (E): N 124.101 124.101 122.137 1.964 RESID 43 (E): HA 4.152 4.152 4.138 0.014 RESID 43 (E): C 177.360 177.360 178.733 -1.373 RESID 43 (E): CA 60.190 60.190 59.557 0.633 RESID 43 (E): CB 29.750 29.750 29.050 0.700 RESID 43 (E): H 7.823 7.823 8.511 -0.688 RESID 44 (S): N 118.030 118.030 117.639 0.391 RESID 44 (S): HA 4.373 4.373 4.313 0.060 RESID 44 (S): C 176.600 176.600 176.863 -0.263 RESID 44 (S): CA 63.680 63.680 62.253 1.427 RESID 44 (S): CB 63.200 63.200 63.211 -0.010 RESID 44 (S): H 8.275 8.275 8.193 0.082 RESID 45 (L): N 122.600 122.600 122.207 0.393 RESID 45 (L): HA 4.005 4.005 4.048 -0.043 RESID 45 (L): C 178.640 178.640 178.405 0.235 RESID 45 (L): CA 58.240 58.240 57.911 0.329 RESID 45 (L): CB 40.420 40.420 41.774 -1.354 RESID 45 (L): H 8.931 8.931 8.488 0.443 RESID 46 (T): N 119.400 119.400 116.205 3.195 RESID 46 (T): HA 4.269 4.269 4.318 -0.049 RESID 46 (T): C 175.550 175.550 176.841 -1.291 RESID 46 (T): CA 67.630 67.630 67.661 -0.031 RESID 46 (T): CB 69.180 69.180 68.665 0.515 RESID 46 (T): H 8.965 8.965 8.505 0.460 RESID 47 (K): N 119.092 119.092 122.198 -3.106 RESID 47 (K): HA 4.148 4.148 4.072 0.076 RESID 47 (K): C 179.140 179.140 178.776 0.364 RESID 47 (K): CA 59.600 59.600 59.587 0.013 RESID 47 (K): CB 32.380 32.380 32.239 0.141 RESID 47 (K): H 7.570 7.570 8.322 -0.752 RESID 48 (F): N 118.804 118.804 120.953 -2.149 RESID 48 (F): HA 3.895 3.895 3.990 -0.095 RESID 48 (F): C 177.500 177.500 176.926 0.574 RESID 48 (F): CA 62.250 62.250 61.601 0.649 RESID 48 (F): CB 40.060 40.060 38.738 1.322 RESID 48 (F): H 8.078 8.078 7.848 0.230 RESID 49 (F): N 118.774 118.774 117.318 1.456 RESID 49 (F): HA 3.800 3.800 4.304 -0.504 RESID 49 (F): C 174.500 174.500 177.329 -2.829 RESID 49 (F): CA 63.160 63.160 61.054 2.106 RESID 49 (F): CB 38.850 38.850 38.750 0.100 RESID 49 (F): H 9.302 9.302 7.878 1.424 RESID 50 (D): N 115.369 115.369 120.169 -4.800 RESID 50 (D): HA 4.754 4.754 4.497 0.257 RESID 50 (D): C 176.390 176.390 177.725 -1.335 RESID 50 (D): CA 54.540 54.540 56.504 -1.964 RESID 50 (D): CB 41.590 41.590 41.081 0.509 RESID 50 (D): H 7.704 7.704 8.003 -0.299 RESID 51 (D): N 122.112 122.112 118.425 3.687 RESID 51 (D): HA 4.495 4.495 4.483 0.012 RESID 51 (D): C 178.340 178.340 176.498 1.842 RESID 51 (D): CA 54.170 54.170 54.708 -0.538 RESID 51 (D): CB 42.800 42.800 41.656 1.144 RESID 51 (D): H 7.152 7.152 8.045 -0.893 RESID 52 (A): N 132.490 132.490 120.136 12.354 RESID 52 (A): HA 3.983 3.983 3.889 0.094 RESID 52 (A): C 180.230 180.230 178.340 1.890 RESID 52 (A): CA 55.320 55.320 53.429 1.891 RESID 52 (A): CB 18.849 18.849 17.234 1.615 RESID 52 (A): H 9.237 9.237 8.113 1.124 RESID 53 (K): N 115.706 115.706 117.953 -2.247 RESID 53 (K): HA 4.198 4.198 4.031 0.167 RESID 53 (K): C 178.610 178.610 176.682 1.928 RESID 53 (K): CA 57.516 57.516 58.054 -0.538 RESID 53 (K): CB 32.541 32.541 32.605 -0.064 RESID 53 (K): H 9.529 9.529 8.481 1.048 RESID 54 (S): N 113.307 113.307 112.700 0.607 RESID 54 (S): HA 3.820 3.820 4.888 -1.068 RESID 54 (S): C 175.130 175.130 174.080 1.050 RESID 54 (S): CA 58.380 58.380 57.595 0.785 RESID 54 (S): CB 63.740 63.740 63.801 -0.061 RESID 54 (S): H 8.475 8.475 8.056 0.419 RESID 55 (T): N 117.143 117.143 120.329 -3.186 RESID 55 (T): HA 3.570 3.570 4.169 -0.599 RESID 55 (T): CA 70.110 70.110 67.949 2.161 RESID 55 (T): CB 66.730 66.730 66.897 -0.167 RESID 55 (T): H 7.345 7.345 8.822 -1.477 RESID 56 (P): HA 4.685 4.685 4.311 0.374 RESID 56 (P): C 177.270 177.270 178.356 -1.086 RESID 56 (P): CA 65.560 65.560 65.827 -0.267 RESID 56 (P): CB 31.554 31.554 31.178 0.376 RESID 57 (L): N 116.602 116.602 117.818 -1.216 RESID 57 (L): HA 4.528 4.528 4.032 0.496 RESID 57 (L): C 176.870 176.870 178.366 -1.496 RESID 57 (L): CA 54.527 54.527 56.873 -2.346 RESID 57 (L): CB 44.870 44.870 41.933 2.937 RESID 57 (L): H 8.410 8.410 7.593 0.817 RESID 58 (R): N 117.730 117.730 118.660 -0.930 RESID 58 (R): HA 3.816 3.816 4.046 -0.230 RESID 58 (R): C 176.710 176.710 177.876 -1.166 RESID 58 (R): CA 62.480 62.480 57.099 5.381 RESID 58 (R): CB 30.985 30.985 29.526 1.459 RESID 58 (R): H 7.307 7.307 7.531 -0.224 RESID 59 (L): N 119.360 119.360 120.988 -1.628 RESID 59 (L): HA 4.217 4.217 4.125 0.092 RESID 59 (L): C 178.830 178.830 177.938 0.892 RESID 59 (L): CA 58.230 58.230 58.342 -0.112 RESID 59 (L): CB 41.360 41.360 41.423 -0.063 RESID 59 (L): H 8.927 8.927 8.326 0.601 RESID 60 (R): N 117.051 117.051 117.364 -0.313 RESID 60 (R): HA 4.271 4.271 4.081 0.190 RESID 60 (R): C 179.900 179.900 178.180 1.720 RESID 60 (R): CA 59.480 59.480 58.628 0.852 RESID 60 (R): CB 30.650 30.650 28.928 1.722 RESID 60 (R): H 8.298 8.298 8.160 0.138 RESID 61 (L): N 121.560 121.560 121.715 -0.155 RESID 61 (L): HA 3.980 3.980 3.982 -0.002 RESID 61 (L): C 180.120 180.120 178.398 1.722 RESID 61 (L): CA 58.330 58.330 57.695 0.635 RESID 61 (L): CB 41.640 41.640 40.590 1.050 RESID 61 (L): H 8.416 8.416 7.533 0.883 RESID 62 (Y): N 123.523 123.523 120.627 2.896 RESID 62 (Y): HA 3.949 3.949 4.038 -0.089 RESID 62 (Y): C 176.620 176.620 177.634 -1.014 RESID 62 (Y): CA 62.940 62.940 62.019 0.921 RESID 62 (Y): CB 38.540 38.540 38.218 0.322 RESID 62 (Y): H 9.475 9.475 8.320 1.155 RESID 63 (D): N 118.115 118.115 117.175 0.940 RESID 63 (D): HA 4.371 4.371 3.903 0.468 RESID 63 (D): C 178.850 178.850 177.950 0.900 RESID 63 (D): CA 57.250 57.250 56.956 0.294 RESID 63 (D): CB 41.830 41.830 40.981 0.849 RESID 63 (D): H 9.316 9.316 8.431 0.885 RESID 64 (N): N 112.269 112.269 115.331 -3.062 RESID 64 (N): HA 4.740 4.740 4.791 -0.051 RESID 64 (N): C 173.600 173.600 174.837 -1.237 RESID 64 (N): CA 54.390 54.390 54.008 0.382 RESID 64 (N): CB 40.582 40.582 41.381 -0.799 RESID 64 (N): H 8.247 8.247 8.291 -0.044 RESID 65 (F): N 117.496 117.496 121.711 -4.215 RESID 65 (F): HA 4.951 4.951 4.734 0.217 RESID 65 (F): C 173.620 173.620 175.617 -1.997 RESID 65 (F): CA 58.411 58.411 60.431 -2.020 RESID 65 (F): CB 41.930 41.930 40.760 1.170 RESID 65 (F): H 7.862 7.862 7.847 0.015 RESID 66 (V): N 117.620 117.620 121.034 -3.414 RESID 66 (V): HA 2.413 2.413 2.288 0.125 RESID 66 (V): C 176.390 176.390 177.506 -1.116 RESID 66 (V): CA 65.490 65.490 66.328 -0.838 RESID 66 (V): CB 30.340 30.340 31.660 -1.320 RESID 66 (V): H 7.831 7.831 8.778 -0.947 RESID 67 (S): N 110.222 110.222 115.979 -5.757 RESID 67 (S): HA 3.415 3.415 3.975 -0.560 RESID 67 (S): C 174.940 174.940 176.375 -1.435 RESID 67 (S): CA 60.310 60.310 60.855 -0.545 RESID 67 (S): CB 62.740 62.740 62.358 0.382 RESID 67 (S): H 7.379 7.379 7.805 -0.426 RESID 68 (K): N 118.440 118.440 120.753 -2.313 RESID 68 (K): HA 4.138 4.138 4.214 -0.076 RESID 68 (K): C 177.590 177.590 177.000 0.590 RESID 68 (K): CA 56.777 56.777 58.224 -1.447 RESID 68 (K): CB 31.650 31.650 33.268 -1.618 RESID 68 (K): H 7.125 7.125 7.631 -0.506 RESID 69 (F): N 113.589 113.589 112.735 0.854 RESID 69 (F): HA 4.838 4.838 4.783 0.055 RESID 69 (F): C 175.910 175.910 175.616 0.294 RESID 69 (F): CA 56.180 56.180 55.685 0.495 RESID 69 (F): CB 37.750 37.750 38.234 -0.484 RESID 69 (F): H 7.276 7.276 7.422 -0.146 RESID 70 (Y): N 120.233 120.233 120.598 -0.365 RESID 70 (Y): HA 3.890 3.890 4.175 -0.285 RESID 70 (Y): C 173.710 173.710 175.070 -1.360 RESID 70 (Y): CA 60.020 60.020 60.359 -0.339 RESID 70 (Y): CB 37.590 37.590 37.514 0.076 RESID 70 (Y): H 7.055 7.055 7.605 -0.550 RESID 71 (D): N 115.241 115.241 115.073 0.168 RESID 71 (D): HA 4.046 4.046 4.813 -0.767 RESID 71 (D): C 176.500 176.500 177.106 -0.606 RESID 71 (D): CA 53.490 53.490 52.982 0.508 RESID 71 (D): CB 39.930 39.930 40.993 -1.063 RESID 71 (D): H 8.193 8.193 7.768 0.425 RESID 72 (K): N 117.453 117.453 118.713 -1.260 RESID 72 (K): HA 3.965 3.965 4.263 -0.298 RESID 72 (K): C 175.720 175.720 176.803 -1.083 RESID 72 (K): CA 54.580 54.580 57.185 -2.605 RESID 72 (K): CB 32.880 32.880 32.560 0.320 RESID 72 (K): H 7.737 7.737 8.038 -0.301 RESID 73 (I): N 112.683 112.683 114.243 -1.560 RESID 73 (I): HA 4.490 4.490 4.570 -0.080 RESID 73 (I): C 174.170 174.170 173.924 0.246 RESID 73 (I): CA 58.390 58.390 58.707 -0.317 RESID 73 (I): CB 40.700 40.700 41.370 -0.670 RESID 73 (I): H 6.776 6.776 7.326 -0.550 RESID 74 (N): N 122.212 122.212 119.665 2.547 RESID 74 (N): HA 4.379 4.379 4.531 -0.152 RESID 74 (N): C 176.870 176.870 176.586 0.284 RESID 74 (N): CA 55.140 55.140 54.130 1.010 RESID 74 (N): CB 39.900 39.900 39.479 0.421 RESID 74 (N): H 8.615 8.615 8.810 -0.195 RESID 75 (Q): N 125.170 125.170 124.679 0.491 RESID 75 (Q): HA 4.178 4.178 4.004 0.174 RESID 75 (Q): C 176.850 176.850 177.642 -0.792 RESID 75 (Q): CA 59.660 59.660 59.314 0.346 RESID 75 (Q): CB 29.240 29.240 28.277 0.963 RESID 75 (Q): H 9.034 9.034 8.767 0.267 RESID 76 (L): N 117.920 117.920 118.827 -0.907 RESID 76 (L): HA 3.965 3.965 3.915 0.050 RESID 76 (L): C 179.680 179.680 178.406 1.274 RESID 76 (L): CA 57.470 57.470 57.109 0.361 RESID 76 (L): CB 40.460 40.460 41.370 -0.910 RESID 76 (L): H 8.090 8.090 7.903 0.187 RESID 77 (S): N 116.225 116.225 116.021 0.204 RESID 77 (S): HA 3.922 3.922 3.755 0.167 RESID 77 (S): C 172.930 172.930 175.991 -3.061 RESID 77 (S): CA 62.290 62.290 61.447 0.843 RESID 77 (S): CB 62.500 62.500 62.834 -0.334 RESID 77 (S): H 7.510 7.510 7.676 -0.166 RESID 78 (V): N 117.910 117.910 119.451 -1.541 RESID 78 (V): HA 3.144 3.144 3.894 -0.750 RESID 78 (V): C 177.380 177.380 177.596 -0.216 RESID 78 (V): CA 67.540 67.540 66.011 1.528 RESID 78 (V): CB 31.660 31.660 30.948 0.712 RESID 78 (V): H 7.315 7.315 7.661 -0.346 RESID 79 (V): N 115.795 115.795 118.050 -2.255 RESID 79 (V): HA 3.296 3.296 3.704 -0.408 RESID 79 (V): C 177.190 177.190 177.636 -0.446 RESID 79 (V): CA 67.010 67.010 65.755 1.254 RESID 79 (V): CB 31.760 31.760 30.271 1.489 RESID 79 (V): H 7.571 7.571 7.637 -0.066 RESID 80 (K): N 119.090 119.090 121.404 -2.314 RESID 80 (K): HA 3.770 3.770 3.772 -0.002 RESID 80 (K): C 180.080 180.080 178.996 1.084 RESID 80 (K): CA 60.410 60.410 59.636 0.774 RESID 80 (K): CB 31.495 31.495 31.972 -0.477 RESID 80 (K): H 7.762 7.762 7.918 -0.156 RESID 81 (Y): N 120.664 120.664 118.214 2.450 RESID 81 (Y): HA 3.760 3.760 2.970 0.790 RESID 81 (Y): C 178.834 178.834 177.960 0.874 RESID 81 (Y): CA 57.120 57.120 59.208 -2.088 RESID 81 (Y): CB 35.720 35.720 37.366 -1.646 RESID 81 (Y): H 8.320 8.320 7.961 0.359 RESID 82 (L): N 122.470 122.470 120.086 2.384 RESID 82 (L): HA 3.246 3.246 3.901 -0.655 RESID 82 (L): C 178.815 178.815 178.497 0.318 RESID 82 (L): CA 57.860 57.860 57.736 0.124 RESID 82 (L): CB 39.270 39.270 41.245 -1.975 RESID 82 (L): H 7.958 7.958 7.580 0.378 RESID 83 (L): N 119.300 119.300 119.734 -0.434 RESID 83 (L): HA 3.709 3.709 3.754 -0.045 RESID 83 (L): C 177.820 177.820 178.903 -1.083 RESID 83 (L): CA 58.710 58.710 58.107 0.603 RESID 83 (L): CB 39.710 39.710 40.333 -0.623 RESID 83 (L): H 8.892 8.892 8.555 0.337 RESID 84 (A): N 119.895 119.895 119.870 0.025 RESID 84 (A): HA 4.248 4.248 3.975 0.273 RESID 84 (A): C 180.330 180.330 180.313 0.017 RESID 84 (A): CA 54.730 54.730 55.331 -0.601 RESID 84 (A): CB 18.810 18.810 18.124 0.686 RESID 84 (A): H 8.169 8.169 7.938 0.231 RESID 85 (S): N 115.940 115.940 115.588 0.352 RESID 85 (S): HA 4.343 4.343 4.355 -0.012 RESID 85 (S): C 173.900 173.900 176.845 -2.945 RESID 85 (S): CA 60.480 60.480 62.283 -1.803 RESID 85 (S): CB 63.200 63.200 63.438 -0.237 RESID 85 (S): H 7.820 7.820 7.798 0.022 RESID 86 (L): N 118.282 118.282 117.877 0.405 RESID 86 (L): HA 4.225 4.225 4.362 -0.137 RESID 86 (L): C 178.170 178.170 177.890 0.280 RESID 86 (L): CA 54.610 54.610 56.108 -1.498 RESID 86 (L): CB 42.156 42.156 40.444 1.712 RESID 86 (L): H 7.568 7.568 8.206 -0.638 RESID 87 (K): N 121.521 121.521 117.221 4.300 RESID 87 (K): HA 4.028 4.028 4.140 -0.112 RESID 87 (K): C 176.880 176.880 177.595 -0.715 RESID 87 (K): CA 59.176 59.176 58.282 0.894 RESID 87 (K): CB 32.259 32.259 32.169 0.090 RESID 87 (K): H 7.125 7.125 8.072 -0.947 RESID 88 (D): N 117.605 117.605 119.682 -2.077 RESID 88 (D): HA 4.668 4.668 4.640 0.028 RESID 88 (D): C 175.600 175.600 176.717 -1.117 RESID 88 (D): CA 54.600 54.600 55.767 -1.167 RESID 88 (D): CB 40.867 40.867 41.534 -0.667 RESID 88 (D): H 8.358 8.358 7.823 0.535 RESID 89 (S): N 113.811 113.811 114.473 -0.662 RESID 89 (S): HA 4.237 4.237 4.381 -0.144 RESID 89 (S): C 176.040 176.040 176.556 -0.516 RESID 89 (S): CA 58.260 58.260 58.060 0.200 RESID 89 (S): CB 63.831 63.831 63.805 0.026 RESID 89 (S): H 7.561 7.561 7.911 -0.350 RESID 90 (K): N 125.490 125.490 121.448 4.042 RESID 90 (K): HA 4.105 4.105 4.261 -0.156 RESID 90 (K): C 175.110 175.110 175.428 -0.318 RESID 90 (K): CA 55.080 55.080 57.202 -2.122 RESID 90 (K): CB 32.142 32.142 30.743 1.399 RESID 90 (K): H 8.723 8.723 8.534 0.189 RESID 91 (D): N 120.393 120.393 119.355 1.038 RESID 91 (D): HA 4.651 4.651 4.749 -0.098 RESID 91 (D): C 176.100 176.100 174.336 1.764 RESID 91 (D): CA 52.200 52.200 53.780 -1.580 RESID 91 (D): CB 40.700 40.700 43.250 -2.550 RESID 91 (D): H 7.924 7.924 7.584 0.340 RESID 92 (F): N 122.620 122.620 117.262 5.358 RESID 92 (F): HA 4.364 4.364 5.057 -0.693 RESID 92 (F): CA 60.200 60.200 55.958 4.242 RESID 92 (F): CB 39.800 39.800 40.052 -0.252 RESID 92 (F): H 7.823 7.823 8.696 -0.873 RESID 93 (D): N 117.970 117.970 122.911 -4.941 RESID 93 (D): HA 4.471 4.471 4.611 -0.140 RESID 93 (D): C 179.160 179.160 177.426 1.734 RESID 93 (D): CA 57.860 57.860 55.411 2.449 RESID 93 (D): CB 40.310 40.310 42.788 -2.478 RESID 93 (D): H 8.309 8.309 9.362 -1.053 RESID 94 (E): N 123.150 123.150 120.907 2.243 RESID 94 (E): HA 4.136 4.136 3.999 0.137 RESID 94 (E): C 178.700 178.700 178.716 -0.016 RESID 94 (E): CA 59.340 59.340 60.096 -0.756 RESID 94 (E): CB 29.860 29.860 29.774 0.086 RESID 94 (E): H 7.884 7.884 9.182 -1.298 RESID 95 (S): N 115.910 115.910 115.028 0.882 RESID 95 (S): HA 4.326 4.326 4.211 0.115 RESID 95 (S): C 175.360 175.360 176.492 -1.132 RESID 95 (S): CA 62.500 62.500 61.175 1.325 RESID 95 (S): CB 62.230 62.230 62.845 -0.615 RESID 95 (S): H 8.181 8.181 8.545 -0.364 RESID 96 (L): N 119.630 119.630 123.983 -4.353 RESID 96 (L): HA 3.900 3.900 4.044 -0.144 RESID 96 (L): C 178.170 178.170 178.545 -0.375 RESID 96 (L): CA 58.330 58.330 57.666 0.664 RESID 96 (L): CB 41.550 41.550 41.369 0.181 RESID 96 (L): H 8.238 8.238 7.655 0.583 RESID 97 (K): N 120.131 120.131 118.790 1.341 RESID 97 (K): HA 4.063 4.063 3.948 0.115 RESID 97 (K): C 178.800 178.800 179.139 -0.339 RESID 97 (K): CA 59.460 59.460 59.611 -0.151 RESID 97 (K): CB 31.660 31.660 31.875 -0.215 RESID 97 (K): H 7.585 7.585 7.698 -0.113 RESID 98 (Y): N 117.727 117.727 119.177 -1.450 RESID 98 (Y): HA 4.060 4.060 4.215 -0.155 RESID 98 (Y): C 179.900 179.900 178.064 1.836 RESID 98 (Y): CA 63.130 63.130 62.228 0.902 RESID 98 (Y): CB 39.240 39.240 38.536 0.704 RESID 98 (Y): H 8.034 8.034 8.648 -0.614 RESID 99 (L): N 120.667 120.667 118.111 2.556 RESID 99 (L): HA 3.908 3.908 4.196 -0.288 RESID 99 (L): C 177.440 177.440 179.102 -1.662 RESID 99 (L): CA 58.560 58.560 56.255 2.305 RESID 99 (L): CB 42.040 42.040 40.788 1.252 RESID 99 (L): H 8.224 8.224 8.459 -0.235 RESID 100 (D): N 119.480 119.480 122.247 -2.767 RESID 100 (D): HA 4.330 4.330 4.307 0.023 RESID 100 (D): C 179.770 179.770 177.790 1.980 RESID 100 (D): CA 57.530 57.530 58.242 -0.712 RESID 100 (D): CB 40.844 40.844 40.984 -0.140 RESID 100 (D): H 8.606 8.606 8.077 0.529 RESID 101 (D): N 120.060 120.060 120.147 -0.087 RESID 101 (D): HA 4.365 4.365 4.391 -0.026 RESID 101 (D): C 178.410 178.410 178.368 0.042 RESID 101 (D): CA 57.020 57.020 57.156 -0.136 RESID 101 (D): CB 40.340 40.340 41.078 -0.738 RESID 101 (D): H 8.459 8.459 7.903 0.556 RESID 102 (L): N 121.600 121.600 121.175 0.425 RESID 102 (L): HA 3.897 3.897 4.091 -0.194 RESID 102 (L): C 178.890 178.890 178.269 0.621 RESID 102 (L): CA 57.238 57.238 57.307 -0.069 RESID 102 (L): CB 39.830 39.830 41.817 -1.987 RESID 102 (L): H 7.698 7.698 8.104 -0.406 RESID 103 (K): N 119.150 119.150 119.941 -0.791 RESID 103 (K): HA 3.601 3.601 4.091 -0.490 RESID 103 (K): C 177.630 177.630 178.622 -0.992 RESID 103 (K): CA 60.630 60.630 59.907 0.723 RESID 103 (K): CB 32.340 32.340 32.400 -0.060 RESID 103 (K): H 8.128 8.128 8.351 -0.223 RESID 104 (A): N 119.949 119.949 121.637 -1.688 RESID 104 (A): HA 4.211 4.211 4.065 0.146 RESID 104 (A): C 179.710 179.710 179.939 -0.229 RESID 104 (A): CA 55.120 55.120 54.962 0.158 RESID 104 (A): CB 17.844 17.844 18.219 -0.375 RESID 104 (A): H 8.119 8.119 8.044 0.075 RESID 105 (Q): N 119.420 119.420 118.618 0.802 RESID 105 (Q): HA 4.079 4.079 3.944 0.135 RESID 105 (Q): C 179.850 179.850 178.805 1.045 RESID 105 (Q): CA 58.910 58.910 58.523 0.387 RESID 105 (Q): CB 27.850 27.850 28.441 -0.591 RESID 105 (Q): H 8.023 8.023 7.821 0.202 RESID 106 (F): N 119.920 119.920 118.492 1.428 RESID 106 (F): HA 4.340 4.340 4.375 -0.035 RESID 106 (F): C 178.010 178.010 178.785 -0.775 RESID 106 (F): CA 57.330 57.330 60.990 -3.660 RESID 106 (F): CB 37.200 37.200 38.706 -1.506 RESID 106 (F): H 8.541 8.541 7.773 0.768 RESID 107 (Q): N 118.943 118.943 118.814 0.129 RESID 107 (Q): HA 4.094 4.094 4.089 0.005 RESID 107 (Q): C 179.370 179.370 178.751 0.619 RESID 107 (Q): CA 59.270 59.270 59.044 0.226 RESID 107 (Q): CB 28.490 28.490 28.456 0.034 RESID 107 (Q): H 8.753 8.753 8.659 0.094 RESID 108 (E): N 121.230 121.230 119.968 1.262 RESID 108 (E): HA 4.141 4.141 4.120 0.021 RESID 108 (E): C 179.460 179.460 177.921 1.539 RESID 108 (E): CA 59.100 59.100 59.102 -0.002 RESID 108 (E): CB 29.220 29.220 29.717 -0.497 RESID 108 (E): H 8.183 8.183 8.349 -0.166 RESID 109 (L): N 120.196 120.196 117.913 2.283 RESID 109 (L): HA 4.087 4.087 4.306 -0.219 RESID 109 (L): C 179.600 179.600 177.793 1.807 RESID 109 (L): CA 58.010 58.010 55.645 2.365 RESID 109 (L): CB 41.660 41.660 41.311 0.349 RESID 109 (L): H 7.988 7.988 7.509 0.479 RESID 110 (D): N 119.355 119.355 121.776 -2.421 RESID 110 (D): HA 4.594 4.594 4.269 0.325 RESID 110 (D): C 178.110 178.110 177.855 0.255 RESID 110 (D): CA 56.360 56.360 58.223 -1.863 RESID 110 (D): CB 40.220 40.220 40.954 -0.734 RESID 110 (D): H 7.962 7.962 7.863 0.099 RESID 111 (S): N 115.990 115.990 113.399 2.591 RESID 111 (S): HA 4.345 4.345 4.224 0.121 RESID 111 (S): C 175.640 175.640 175.817 -0.177 RESID 111 (S): CA 60.490 60.490 60.639 -0.149 RESID 111 (S): CB 63.225 63.225 63.160 0.065 RESID 111 (S): H 8.067 8.067 8.718 -0.651 RESID 112 (K): N 120.764 120.764 120.658 0.106 RESID 112 (K): HA 4.314 4.314 4.184 0.130 RESID 112 (K): C 176.940 176.940 177.591 -0.651 RESID 112 (K): CA 56.927 56.927 58.604 -1.677 RESID 112 (K): CB 32.559 32.559 32.859 -0.300 RESID 112 (K): H 7.734 7.734 8.053 -0.319 RESID 113 (K): N 119.910 119.910 112.362 7.548 RESID 113 (K): HA 4.247 4.247 4.552 -0.305 RESID 113 (K): C 176.870 176.870 177.215 -0.345 RESID 113 (K): CA 57.011 57.011 57.228 -0.217 RESID 113 (K): CB 32.518 32.518 33.212 -0.695 RESID 113 (K): H 7.836 7.836 8.300 -0.464 RESID 114 (Q): N 120.303 120.303 120.743 -0.440 RESID 114 (Q): HA 4.289 4.289 4.157 0.132 RESID 114 (Q): CA 56.330 56.330 58.248 -1.918 RESID 114 (Q): CB 29.180 29.180 28.331 0.849 RESID 114 (Q): H 8.333 8.333 8.116 0.217 RESID 115 (R): N 121.335 121.335 119.646 1.689 RESID 115 (R): HA 4.306 4.306 3.977 0.329 RESID 115 (R): CA 56.610 56.610 59.719 -3.109 RESID 115 (R): CB 30.640 30.640 29.597 1.043 RESID 115 (R): H 8.347 8.347 8.250 0.097 RESID 116 (N): HA 4.785 4.785 4.398 0.387 RESID 116 (N): C 175.130 175.130 176.062 -0.932 RESID 116 (N): CA 53.100 53.100 56.167 -3.067 RESID 116 (N): CB 39.090 39.090 38.486 0.604 RESID 117 (N): N 118.260 118.260 116.269 1.991 RESID 117 (N): HA 4.711 4.711 4.718 -0.007 RESID 117 (N): C 175.610 175.610 177.716 -2.106 RESID 117 (N): CA 53.230 53.230 55.379 -2.149 RESID 117 (N): CB 38.729 38.729 39.488 -0.759 RESID 117 (N): H 8.428 8.428 7.932 0.496 RESID 118 (G): N 109.052 109.052 108.973 0.079 RESID 118 (G): C 174.210 174.210 176.065 -1.855 RESID 118 (G): CA 45.415 45.415 47.149 -1.734 RESID 118 (G): H 8.486 8.486 8.365 0.121 RESID 119 (S): N 115.711 115.711 115.739 -0.028 RESID 119 (S): HA 4.450 4.450 4.345 0.105 RESID 119 (S): C 174.290 174.290 175.471 -1.181 RESID 119 (S): CA 58.450 58.450 59.931 -1.481 RESID 119 (S): CB 63.940 63.940 63.680 0.260 RESID 119 (S): H 8.027 8.027 7.953 0.074 RESID 120 (K): N 122.990 122.990 118.676 4.314 RESID 120 (K): HA 4.313 4.313 4.473 -0.160 RESID 120 (K): CA 56.070 56.070 57.005 -0.935 RESID 120 (K): CB 32.780 32.780 35.336 -2.555 RESID 120 (K): H 8.446 8.446 7.884 0.562 RESID 121 (D): N 121.190 121.190 119.337 1.853 RESID 121 (D): HA 4.594 4.594 4.658 -0.064 RESID 121 (D): CA 54.800 54.800 53.876 0.924 RESID 121 (D): CB 41.770 41.770 42.940 -1.170 RESID 121 (D): H 8.194 8.194 8.179 0.015 RESID 122 (H): HA 4.839 4.839 4.869 -0.030 RESID 122 (H): C 175.170 175.170 174.767 0.403 RESID 122 (H): CA 56.490 56.490 54.989 1.502 RESID 122 (H): CB 28.010 28.010 30.125 -2.115 RESID 123 (G): N 109.174 109.174 108.294 0.880 RESID 123 (G): C 175.700 175.700 173.320 2.380 RESID 123 (G): CA 47.260 47.260 44.912 2.348 RESID 123 (G): H 8.617 8.617 8.426 0.191 RESID 124 (D): N 120.900 120.900 118.661 2.239 RESID 124 (D): HA 4.435 4.435 4.639 -0.204 RESID 124 (D): C 176.890 176.890 176.131 0.759 RESID 124 (D): CA 56.900 56.900 52.953 3.947 RESID 124 (D): CB 40.170 40.170 42.919 -2.749 RESID 124 (D): H 8.704 8.704 7.364 1.340 RESID 125 (G): N 109.476 109.476 109.583 -0.107 RESID 125 (G): C 174.840 174.840 175.805 -0.965 RESID 125 (G): CA 47.150 47.150 46.028 1.122 RESID 125 (G): H 8.436 8.436 8.469 -0.033 RESID 126 (I): N 121.826 121.826 121.279 0.547 RESID 126 (I): HA 3.657 3.657 3.884 -0.227 RESID 126 (I): C 179.600 179.600 177.161 2.439 RESID 126 (I): CA 66.200 66.200 63.457 2.743 RESID 126 (I): CB 38.080 38.080 37.440 0.640 RESID 126 (I): H 8.469 8.469 8.192 0.277 RESID 127 (L): N 119.710 119.710 122.161 -2.451 RESID 127 (L): HA 4.228 4.228 4.127 0.101 RESID 127 (L): C 180.380 180.380 178.365 2.015 RESID 127 (L): CA 58.290 58.290 58.091 0.199 RESID 127 (L): CB 41.900 41.900 41.068 0.832 RESID 127 (L): H 7.955 7.955 7.729 0.226 RESID 128 (L): N 119.500 119.500 120.807 -1.307 RESID 128 (L): HA 4.222 4.222 4.003 0.219 RESID 128 (L): C 176.100 176.100 178.798 -2.698 RESID 128 (L): CA 57.840 57.840 58.037 -0.197 RESID 128 (L): CB 42.300 42.300 41.247 1.053 RESID 128 (L): H 7.482 7.482 7.717 -0.235 RESID 129 (I): N 121.176 121.176 119.029 2.147 RESID 129 (I): HA 3.440 3.440 3.566 -0.126 RESID 129 (I): C 177.590 177.590 177.800 -0.210 RESID 129 (I): CA 66.530 66.530 65.694 0.836 RESID 129 (I): CB 38.090 38.090 37.427 0.663 RESID 129 (I): H 8.238 8.238 7.618 0.620 RESID 130 (D): N 120.580 120.580 120.901 -0.321 RESID 130 (D): HA 4.561 4.561 4.307 0.254 RESID 130 (D): C 180.380 180.380 178.319 2.061 RESID 130 (D): CA 58.010 58.010 57.810 0.200 RESID 130 (D): CB 39.800 39.800 40.737 -0.937 RESID 130 (D): H 9.175 9.175 8.647 0.528 RESID 131 (S): N 117.055 117.055 116.109 0.946 RESID 131 (S): HA 4.350 4.350 4.181 0.169 RESID 131 (S): CA 61.610 61.610 62.157 -0.547 RESID 131 (S): CB 62.670 62.670 63.040 -0.370 RESID 131 (S): H 8.147 8.147 8.011 0.136 RESID 132 (E): N 125.100 125.100 122.785 2.315 RESID 132 (E): HA 4.076 4.076 4.121 -0.045 RESID 132 (E): C 178.170 178.170 178.993 -0.823 RESID 132 (E): CA 58.250 58.250 59.225 -0.975 RESID 132 (E): CB 29.240 29.240 29.324 -0.084 RESID 132 (E): H 7.992 7.992 8.254 -0.262 RESID 133 (I): N 126.599 126.599 120.202 6.397 RESID 133 (I): HA 3.418 3.418 3.771 -0.353 RESID 133 (I): C 177.100 177.100 178.061 -0.961 RESID 133 (I): CA 66.950 66.950 63.657 3.293 RESID 133 (I): CB 38.390 38.390 36.744 1.646 RESID 133 (I): H 9.336 9.336 8.319 1.017 RESID 134 (A): N 120.800 120.800 122.650 -1.850 RESID 134 (A): HA 4.192 4.192 3.964 0.228 RESID 134 (A): C 180.640 180.640 179.843 0.797 RESID 134 (A): CA 55.400 55.400 55.545 -0.145 RESID 134 (A): CB 17.460 17.460 18.163 -0.703 RESID 134 (A): H 7.846 7.846 8.574 -0.728 RESID 135 (R): N 118.650 118.650 118.391 0.259 RESID 135 (R): HA 3.970 3.970 3.999 -0.029 RESID 135 (R): C 178.830 178.830 178.983 -0.153 RESID 135 (R): CA 59.460 59.460 59.936 -0.476 RESID 135 (R): CB 31.040 31.040 30.302 0.738 RESID 135 (R): H 7.906 7.906 8.467 -0.561 RESID 136 (T): N 117.218 117.218 116.916 0.302 RESID 136 (T): HA 3.688 3.688 3.922 -0.234 RESID 136 (T): C 176.190 176.190 175.913 0.277 RESID 136 (T): CA 67.480 67.480 67.583 -0.103 RESID 136 (T): CB 67.920 67.920 68.844 -0.923 RESID 136 (T): H 8.228 8.228 8.376 -0.148 RESID 137 (Y): N 121.070 121.070 122.735 -1.665 RESID 137 (Y): HA 4.060 4.060 4.157 -0.097 RESID 137 (Y): C 178.380 178.380 177.833 0.547 RESID 137 (Y): CA 62.860 62.860 61.691 1.169 RESID 137 (Y): CB 37.870 37.870 38.543 -0.673 RESID 137 (Y): H 8.485 8.485 8.457 0.028 RESID 138 (L): N 119.140 119.140 122.241 -3.101 RESID 138 (L): HA 4.030 4.030 4.060 -0.030 RESID 138 (L): CA 57.520 57.520 57.532 -0.012 RESID 138 (L): CB 41.950 41.950 41.658 0.292 RESID 138 (L): H 7.524 7.524 8.650 -1.126 RESID 139 (L): N 119.980 119.980 119.378 0.602 RESID 139 (L): HA 3.967 3.967 4.121 -0.154 RESID 139 (L): CA 57.310 57.310 57.328 -0.018 RESID 139 (L): CB 41.490 41.490 41.662 -0.172 RESID 139 (L): H 7.608 7.608 8.310 -0.702 RESID 140 (K): N 118.940 118.940 118.486 0.454 RESID 140 (K): HA 3.691 3.691 4.065 -0.374 RESID 140 (K): CA 58.660 58.660 57.562 1.098 RESID 140 (K): CB 32.590 32.590 31.901 0.689 RESID 140 (K): H 7.858 7.858 7.677 0.181 RESID 141 (N): N 116.896 116.896 117.925 -1.029 RESID 141 (N): HA 4.551 4.551 4.523 0.028 RESID 141 (N): CA 54.600 54.600 54.353 0.247 RESID 141 (N): CB 38.550 38.550 39.414 -0.864 RESID 141 (N): H 8.011 8.011 7.657 0.354 RESID 142 (D): N 120.270 120.270 119.204 1.066 RESID 142 (D): HA 4.562 4.562 4.287 0.275 RESID 142 (D): CA 55.800 55.800 55.385 0.415 RESID 142 (D): CB 40.920 40.920 39.920 1.000 RESID 142 (D): H 8.012 8.012 8.218 -0.206 RESID 143 (L): N 120.828 120.828 112.497 8.331 RESID 143 (L): HA 4.290 4.290 4.025 0.265 RESID 143 (L): CA 56.490 56.490 55.286 1.204 RESID 143 (L): CB 42.370 42.370 39.525 2.845 RESID 143 (L): H 7.844 7.844 7.663 0.181 RESID 144 (V): N 119.340 119.340 113.953 5.387 RESID 144 (V): HA 3.958 3.958 3.950 0.008 RESID 144 (V): CA 63.680 63.680 62.459 1.221 RESID 144 (V): CB 32.170 32.170 32.222 -0.052 RESID 144 (V): H 7.870 7.870 7.429 0.441 RESID 145 (K): N 119.706 119.706 128.043 -8.337 RESID 145 (K): HA 4.219 4.219 3.931 0.288 RESID 145 (K): CA 57.090 57.090 59.968 -2.878 RESID 145 (K): CB 33.040 33.040 32.083 0.957 RESID 145 (K): H 8.029 8.029 8.797 -0.768 RESID 146 (A): N 123.501 123.501 119.753 3.748 RESID 146 (A): HA 4.238 4.238 4.418 -0.180 RESID 146 (A): CA 53.170 53.170 53.468 -0.298 RESID 146 (A): CB 18.860 18.860 18.132 0.728 RESID 146 (A): H 8.113 8.113 8.325 -0.212 RESID 147 (R): N 119.440 119.440 117.548 1.892 RESID 147 (R): CA 56.950 56.950 57.579 -0.629 RESID 147 (R): CB 31.590 31.590 30.387 1.202 RESID 147 (R): H 8.148 8.148 7.692 0.456 RESID 148 (D): N 120.550 120.550 118.278 2.272 RESID 148 (D): HA 4.560 4.560 4.705 -0.145 RESID 148 (D): CA 54.780 54.780 52.875 1.905 RESID 148 (D): CB 40.880 40.880 43.790 -2.910 RESID 148 (D): H 8.241 8.241 7.690 0.551 RESID 149 (L): N 121.270 121.270 123.511 -2.241 RESID 149 (L): HA 4.234 4.234 4.184 0.050 RESID 149 (L): CA 55.280 55.280 56.634 -1.354 RESID 149 (L): CB 42.004 42.004 41.966 0.038 RESID 149 (L): H 7.975 7.975 8.655 -0.680 RESID 150 (L): N 119.970 119.970 115.672 4.298 RESID 150 (L): CA 55.500 55.500 56.367 -0.867 RESID 150 (L): CB 42.430 42.430 41.856 0.574 RESID 150 (L): H 7.882 7.882 8.113 -0.231 RESID 151 (D): N 120.490 120.490 117.649 2.841 RESID 151 (D): HA 4.221 4.221 4.838 -0.617 RESID 151 (D): CA 55.020 55.020 53.544 1.476 RESID 151 (D): CB 41.400 41.400 44.429 -3.029 RESID 151 (D): H 8.125 8.125 7.767 0.358 RESID 152 (D): N 120.280 120.280 122.264 -1.984 RESID 152 (D): HA 4.563 4.563 4.812 -0.249 RESID 152 (D): CA 54.500 54.500 53.900 0.600 RESID 152 (D): CB 41.050 41.050 42.533 -1.483 RESID 152 (D): H 8.178 8.178 8.264 -0.086 RESID 153 (L): N 121.736 121.736 124.136 -2.400 RESID 153 (L): HA 4.241 4.241 4.604 -0.363 RESID 153 (L): CA 56.050 56.050 54.161 1.889 RESID 153 (L): CB 42.040 42.040 44.524 -2.484 RESID 153 (L): H 8.126 8.126 8.070 0.056 RESID 155 (K): N 120.974 120.974 119.076 1.898 RESID 155 (K): HA 4.309 4.309 4.081 0.228 RESID 155 (K): CA 56.100 56.100 58.034 -1.934 RESID 155 (K): CB 32.930 32.930 32.664 0.266 RESID 155 (K): H 7.969 7.969 8.469 -0.500 RESID 156 (T): N 114.520 114.520 111.486 3.034 RESID 156 (T): HA 4.290 4.290 4.363 -0.073 RESID 156 (T): CA 62.300 62.300 60.885 1.415 RESID 156 (T): CB 69.670 69.670 70.017 -0.347 RESID 156 (T): H 8.076 8.076 7.347 0.729 RESID 157 (L): N 120.050 120.050 122.351 -2.301 RESID 157 (L): HA 4.181 4.181 4.788 -0.607 RESID 157 (L): CA 56.820 56.820 54.579 2.241 RESID 157 (L): CB 43.300 43.300 43.976 -0.676 RESID 157 (L): H 8.304 8.304 8.413 -0.109 RESID 158 (D): N 124.410 124.410 121.395 3.015 RESID 158 (D): HA 4.511 4.511 4.403 0.108 RESID 158 (D): CA 54.680 54.680 56.252 -1.572 RESID 158 (D): CB 40.695 40.695 41.327 -0.631 RESID 158 (D): H 7.975 7.975 7.807 0.168 RESID 159 (K): N 128.070 128.070 119.814 8.256 RESID 159 (K): HA 4.317 4.317 4.253 0.064 RESID 159 (K): CA 56.140 56.140 55.674 0.466 RESID 159 (K): CB 32.780 32.780 31.460 1.319 RESID 159 (K): H 7.965 7.965 8.025 -0.060 N HA C CA CB H RESID 3 (N): 1.290 -0.158 0.784 -0.587 0.323 0.274 RESID 4 (N): -3.398 -0.205 -0.427 1.675 -1.741 0.314 RESID 5 (H): 1.689 0.380 -0.891 -1.831 0.288 -0.530 RESID 6 (E): 0.993 0.285 -0.883 -0.628 0.241 -0.196 RESID 7 (I): -0.411 0.024 -1.419 -1.062 0.056 0.663 RESID 8 (D): -1.233 -0.047 0.409 -0.888 -0.154 -0.441 RESID 9 (T): -1.290 0.069 0.122 -1.777 -0.123 0.554 RESID 10 (I): 1.016 0.192 2.198 -2.178 0.345 -0.432 RESID 11 (L): -2.177 0.241 -0.372 -0.301 0.851 -0.277 RESID 12 (S): -0.966 -0.201 0.259 -0.600 -0.623 -0.003 RESID 13 (T): -2.995 0.007 0.002 -0.756 0.252 -0.318 RESID 14 (L): -2.038 0.279 -1.618 -0.571 0.550 -0.991 RESID 15 (R): 2.385 -1.840 -0.473 -0.149 -0.534 0.149 RESID 16 (M): -3.150 -0.199 0.107 -0.666 -0.815 -0.808 RESID 17 (E): 0.067 0.028 -0.615 -0.752 1.326 -1.048 RESID 18 (A): 0.125 -0.038 -0.125 -0.651 1.340 -0.304 RESID 19 (D): -0.289 0.054 ----- 0.650 1.637 0.271 RESID 20 (P): ----- -0.897 0.818 -0.508 0.075 ----- RESID 21 (S): 0.572 0.015 0.631 0.295 -0.388 0.094 RESID 22 (L): 0.209 0.607 1.348 -0.238 1.118 0.735 RESID 23 (H): 2.531 0.154 ----- -0.148 1.242 0.628 RESID 24 (P): ----- 0.067 0.523 0.355 0.026 ----- RESID 25 (L): -3.592 -0.481 -0.999 -0.339 -0.830 -0.799 RESID 26 (F): -2.365 -1.063 0.669 2.611 0.349 -0.599 RESID 27 (E): -0.209 -0.181 -0.183 -0.400 0.335 -0.681 RESID 28 (Q): -0.034 -0.943 -1.261 0.240 -1.724 -0.819 RESID 29 (F): -5.034 0.195 0.190 -5.048 -1.784 0.280 RESID 30 (E): -4.402 -0.160 -0.795 -0.365 0.580 -1.420 RESID 31 (K): -1.290 0.071 -0.304 -0.691 0.518 -0.351 RESID 32 (F): -1.560 0.318 0.094 -2.773 -0.430 0.317 RESID 33 (Y): -2.199 -0.252 0.263 0.032 0.110 -0.077 RESID 34 (E): 1.671 -0.132 -0.420 0.163 -0.570 -0.357 RESID 35 (E): -2.694 -0.043 -1.891 -0.236 0.540 -0.053 RESID 36 (K): -0.763 -0.337 0.347 -0.866 2.639 -0.201 RESID 37 (L): 0.327 0.251 0.546 -0.874 -0.648 -0.502 RESID 38 (W): -0.345 0.503 0.911 -0.642 1.616 -0.009 RESID 39 (F): 4.792 -0.136 1.060 1.869 0.737 2.140 RESID 40 (Q): 3.228 -0.256 0.400 1.631 -1.636 0.739 RESID 41 (L): -2.648 0.211 0.117 -0.454 -0.048 0.136 RESID 42 (S): 0.095 0.195 -0.813 -1.155 -0.127 0.169 RESID 43 (E): 1.964 0.014 -1.373 0.633 0.700 -0.688 RESID 44 (S): 0.391 0.060 -0.263 1.427 -0.010 0.082 RESID 45 (L): 0.393 -0.043 0.235 0.329 -1.354 0.443 RESID 46 (T): 3.195 -0.049 -1.291 -0.031 0.515 0.460 RESID 47 (K): -3.106 0.076 0.364 0.013 0.141 -0.752 RESID 48 (F): -2.149 -0.095 0.574 0.649 1.322 0.230 RESID 49 (F): 1.456 -0.504 -2.829 2.106 0.100 1.424 RESID 50 (D): -4.800 0.257 -1.335 -1.964 0.509 -0.299 RESID 51 (D): 3.687 0.012 1.842 -0.538 1.144 -0.893 RESID 52 (A): 12.354 0.094 1.890 1.891 1.615 1.124 RESID 53 (K): -2.247 0.167 1.928 -0.538 -0.064 1.048 RESID 54 (S): 0.607 -1.068 1.050 0.785 -0.061 0.419 RESID 55 (T): -3.186 -0.599 ----- 2.161 -0.167 -1.477 RESID 56 (P): ----- 0.374 -1.086 -0.267 0.376 ----- RESID 57 (L): -1.216 0.496 -1.496 -2.346 2.937 0.817 RESID 58 (R): -0.930 -0.230 -1.166 5.381 1.459 -0.224 RESID 59 (L): -1.628 0.092 0.892 -0.112 -0.063 0.601 RESID 60 (R): -0.313 0.190 1.720 0.852 1.722 0.138 RESID 61 (L): -0.155 -0.002 1.722 0.635 1.050 0.883 RESID 62 (Y): 2.896 -0.089 -1.014 0.921 0.322 1.155 RESID 63 (D): 0.940 0.468 0.900 0.294 0.849 0.885 RESID 64 (N): -3.062 -0.051 -1.237 0.382 -0.799 -0.044 RESID 65 (F): -4.215 0.217 -1.997 -2.020 1.170 0.015 RESID 66 (V): -3.414 0.125 -1.116 -0.838 -1.320 -0.947 RESID 67 (S): -5.757 -0.560 -1.435 -0.545 0.382 -0.426 RESID 68 (K): -2.313 -0.076 0.590 -1.447 -1.618 -0.506 RESID 69 (F): 0.854 0.055 0.294 0.495 -0.484 -0.146 RESID 70 (Y): -0.365 -0.285 -1.360 -0.339 0.076 -0.550 RESID 71 (D): 0.168 -0.767 -0.606 0.508 -1.063 0.425 RESID 72 (K): -1.260 -0.298 -1.083 -2.605 0.320 -0.301 RESID 73 (I): -1.560 -0.080 0.246 -0.317 -0.670 -0.550 RESID 74 (N): 2.547 -0.152 0.284 1.010 0.421 -0.195 RESID 75 (Q): 0.491 0.174 -0.792 0.346 0.963 0.267 RESID 76 (L): -0.907 0.050 1.274 0.361 -0.910 0.187 RESID 77 (S): 0.204 0.167 -3.061 0.843 -0.334 -0.166 RESID 78 (V): -1.541 -0.750 -0.216 1.528 0.712 -0.346 RESID 79 (V): -2.255 -0.408 -0.446 1.254 1.489 -0.066 RESID 80 (K): -2.314 -0.002 1.084 0.774 -0.477 -0.156 RESID 81 (Y): 2.450 0.790 0.874 -2.088 -1.646 0.359 RESID 82 (L): 2.384 -0.655 0.318 0.124 -1.975 0.378 RESID 83 (L): -0.434 -0.045 -1.083 0.603 -0.623 0.337 RESID 84 (A): 0.025 0.273 0.017 -0.601 0.686 0.231 RESID 85 (S): 0.352 -0.012 -2.945 -1.803 -0.237 0.022 RESID 86 (L): 0.405 -0.137 0.280 -1.498 1.712 -0.638 RESID 87 (K): 4.300 -0.112 -0.715 0.894 0.090 -0.947 RESID 88 (D): -2.077 0.028 -1.117 -1.167 -0.667 0.535 RESID 89 (S): -0.662 -0.144 -0.516 0.200 0.026 -0.350 RESID 90 (K): 4.042 -0.156 -0.318 -2.122 1.399 0.189 RESID 91 (D): 1.038 -0.098 1.764 -1.580 -2.550 0.340 RESID 92 (F): 5.358 -0.693 ----- 4.242 -0.252 -0.873 RESID 93 (D): -4.941 -0.140 1.734 2.449 -2.478 -1.053 RESID 94 (E): 2.243 0.137 -0.016 -0.756 0.086 -1.298 RESID 95 (S): 0.882 0.115 -1.132 1.325 -0.615 -0.364 RESID 96 (L): -4.353 -0.144 -0.375 0.664 0.181 0.583 RESID 97 (K): 1.341 0.115 -0.339 -0.151 -0.215 -0.113 RESID 98 (Y): -1.450 -0.155 1.836 0.902 0.704 -0.614 RESID 99 (L): 2.556 -0.288 -1.662 2.305 1.252 -0.235 RESID 100 (D): -2.767 0.023 1.980 -0.712 -0.140 0.529 RESID 101 (D): -0.087 -0.026 0.042 -0.136 -0.738 0.556 RESID 102 (L): 0.425 -0.194 0.621 -0.069 -1.987 -0.406 RESID 103 (K): -0.791 -0.490 -0.992 0.723 -0.060 -0.223 RESID 104 (A): -1.688 0.146 -0.229 0.158 -0.375 0.075 RESID 105 (Q): 0.802 0.135 1.045 0.387 -0.591 0.202 RESID 106 (F): 1.428 -0.035 -0.775 -3.660 -1.506 0.768 RESID 107 (Q): 0.129 0.005 0.619 0.226 0.034 0.094 RESID 108 (E): 1.262 0.021 1.539 -0.002 -0.497 -0.166 RESID 109 (L): 2.283 -0.219 1.807 2.365 0.349 0.479 RESID 110 (D): -2.421 0.325 0.255 -1.863 -0.734 0.099 RESID 111 (S): 2.591 0.121 -0.177 -0.149 0.065 -0.651 RESID 112 (K): 0.106 0.130 -0.651 -1.677 -0.300 -0.319 RESID 113 (K): 7.548 -0.305 -0.345 -0.217 -0.695 -0.464 RESID 114 (Q): -0.440 0.132 ----- -1.918 0.849 0.217 RESID 115 (R): 1.689 0.329 ----- -3.109 1.043 0.097 RESID 116 (N): ----- 0.387 -0.932 -3.067 0.604 ----- RESID 117 (N): 1.991 -0.007 -2.106 -2.149 -0.759 0.496 RESID 118 (G): 0.079 ----- -1.855 -1.734 ----- 0.121 RESID 119 (S): -0.028 0.105 -1.181 -1.481 0.260 0.074 RESID 120 (K): 4.314 -0.160 ----- -0.935 -2.555 0.562 RESID 121 (D): 1.853 -0.064 ----- 0.924 -1.170 0.015 RESID 122 (H): ----- -0.030 0.403 1.502 -2.115 ----- RESID 123 (G): 0.880 ----- 2.380 2.348 ----- 0.191 RESID 124 (D): 2.239 -0.204 0.759 3.947 -2.749 1.340 RESID 125 (G): -0.107 ----- -0.965 1.122 ----- -0.033 RESID 126 (I): 0.547 -0.227 2.439 2.743 0.640 0.277 RESID 127 (L): -2.451 0.101 2.015 0.199 0.832 0.226 RESID 128 (L): -1.307 0.219 -2.698 -0.197 1.053 -0.235 RESID 129 (I): 2.147 -0.126 -0.210 0.836 0.663 0.620 RESID 130 (D): -0.321 0.254 2.061 0.200 -0.937 0.528 RESID 131 (S): 0.946 0.169 ----- -0.547 -0.370 0.136 RESID 132 (E): 2.315 -0.045 -0.823 -0.975 -0.084 -0.262 RESID 133 (I): 6.397 -0.353 -0.961 3.293 1.646 1.017 RESID 134 (A): -1.850 0.228 0.797 -0.145 -0.703 -0.728 RESID 135 (R): 0.259 -0.029 -0.153 -0.476 0.738 -0.561 RESID 136 (T): 0.302 -0.234 0.277 -0.103 -0.923 -0.148 RESID 137 (Y): -1.665 -0.097 0.547 1.169 -0.673 0.028 RESID 138 (L): -3.101 -0.030 ----- -0.012 0.292 -1.126 RESID 139 (L): 0.602 -0.154 ----- -0.018 -0.172 -0.702 RESID 140 (K): 0.454 -0.374 ----- 1.098 0.689 0.181 RESID 141 (N): -1.029 0.028 ----- 0.247 -0.864 0.354 RESID 142 (D): 1.066 0.275 ----- 0.415 1.000 -0.206 RESID 143 (L): 8.331 0.265 ----- 1.204 2.845 0.181 RESID 144 (V): 5.387 0.008 ----- 1.221 -0.052 0.441 RESID 145 (K): -8.337 0.288 ----- -2.878 0.957 -0.768 RESID 146 (A): 3.748 -0.180 ----- -0.298 0.728 -0.212 RESID 147 (R): 1.892 ----- ----- -0.629 1.202 0.456 RESID 148 (D): 2.272 -0.145 ----- 1.905 -2.910 0.551 RESID 149 (L): -2.241 0.050 ----- -1.354 0.038 -0.680 RESID 150 (L): 4.298 ----- ----- -0.867 0.574 -0.231 RESID 151 (D): 2.841 -0.617 ----- 1.476 -3.029 0.358 RESID 152 (D): -1.984 -0.249 ----- 0.600 -1.483 -0.086 RESID 153 (L): -2.400 -0.363 ----- 1.889 -2.484 0.056 RESID 155 (K): 1.898 0.228 ----- -1.934 0.266 -0.500 RESID 156 (T): 3.034 -0.073 ----- 1.415 -0.347 0.729 RESID 157 (L): -2.301 -0.607 ----- 2.241 -0.676 -0.109 RESID 158 (D): 3.015 0.108 ----- -1.572 -0.631 0.168 RESID 159 (K): 8.256 0.064 ----- 0.466 1.319 -0.060 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 152 Average Difference: -0.163 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 157 Average Difference: 0.054 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 127 Average Difference: 0.073 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 157 Average Difference: 0.041 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 154 Average Difference: 0.022 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 152 Average Difference: 0.018 +/- 0.583 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.564 1.296 RESID 2 (F): HA 4.669 4.669 4.704 -0.035 RESID 2 (F): C 175.375 175.375 175.434 -0.059 RESID 2 (F): CA 57.420 57.420 57.099 0.321 RESID 2 (F): CB 39.560 39.560 40.800 -1.240 RESID 2 (F): H 8.310 8.310 7.791 0.519 RESID 3 (N): N 120.218 120.218 121.362 -1.144 RESID 3 (N): HA 4.660 4.660 4.739 -0.079 RESID 3 (N): C 174.878 174.878 175.343 -0.465 RESID 3 (N): CA 53.830 53.830 51.953 1.877 RESID 3 (N): CB 39.494 39.494 37.442 2.052 RESID 3 (N): H 8.600 8.600 9.251 -0.651 RESID 4 (N): N 119.180 119.180 119.549 -0.369 RESID 4 (N): HA 4.661 4.661 4.452 0.209 RESID 4 (N): C 175.395 175.395 176.758 -1.363 RESID 4 (N): CA 54.060 54.060 55.390 -1.330 RESID 4 (N): CB 38.590 38.590 38.089 0.501 RESID 4 (N): H 8.509 8.509 8.215 0.294 RESID 5 (H): N 119.307 119.307 119.969 -0.662 RESID 5 (H): HA 4.605 4.605 4.371 0.234 RESID 5 (H): C 176.254 176.254 177.710 -1.456 RESID 5 (H): CA 57.540 57.540 59.703 -2.163 RESID 5 (H): CB 29.730 29.730 29.209 0.520 RESID 5 (H): H 8.463 8.463 7.431 1.032 RESID 6 (E): N 121.109 121.109 119.266 1.843 RESID 6 (E): HA 4.203 4.203 4.127 0.076 RESID 6 (E): C 178.146 178.146 178.949 -0.803 RESID 6 (E): CA 58.250 58.250 58.622 -0.372 RESID 6 (E): CB 29.800 29.800 29.410 0.390 RESID 6 (E): H 8.416 8.416 7.935 0.481 RESID 7 (I): N 119.745 119.745 120.225 -0.480 RESID 7 (I): HA 3.883 3.883 3.745 0.138 RESID 7 (I): C 176.770 176.770 177.628 -0.858 RESID 7 (I): CA 62.600 62.600 65.046 -2.446 RESID 7 (I): CB 37.050 37.050 37.834 -0.784 RESID 7 (I): H 8.218 8.218 7.883 0.335 RESID 8 (D): N 120.081 120.081 120.954 -0.873 RESID 8 (D): HA 4.333 4.333 4.430 -0.097 RESID 8 (D): C 178.870 178.870 178.208 0.662 RESID 8 (D): CA 57.170 57.170 57.439 -0.269 RESID 8 (D): CB 40.700 40.700 40.771 -0.071 RESID 8 (D): H 8.415 8.415 8.415 -0.000 RESID 9 (T): N 115.764 115.764 117.601 -1.837 RESID 9 (T): HA 4.035 4.035 3.949 0.086 RESID 9 (T): C 176.620 176.620 176.852 -0.232 RESID 9 (T): CA 65.760 65.760 67.278 -1.518 RESID 9 (T): CB 68.760 68.760 68.846 -0.086 RESID 9 (T): H 8.026 8.026 7.493 0.533 RESID 10 (I): N 123.792 123.792 122.564 1.228 RESID 10 (I): HA 3.836 3.836 3.648 0.188 RESID 10 (I): C 179.750 179.750 177.508 2.242 RESID 10 (I): CA 63.730 63.730 65.721 -1.991 RESID 10 (I): CB 38.240 38.240 37.821 0.419 RESID 10 (I): H 7.977 7.977 8.510 -0.533 RESID 11 (L): N 117.855 117.855 120.329 -2.474 RESID 11 (L): HA 3.979 3.979 3.693 0.286 RESID 11 (L): C 178.950 178.950 179.167 -0.217 RESID 11 (L): CA 57.840 57.840 57.926 -0.086 RESID 11 (L): CB 41.360 41.360 40.615 0.745 RESID 11 (L): H 8.301 8.301 8.447 -0.146 RESID 12 (S): N 114.650 114.650 114.959 -0.309 RESID 12 (S): HA 3.935 3.935 4.002 -0.067 RESID 12 (S): C 176.870 176.870 176.531 0.339 RESID 12 (S): CA 62.000 62.000 61.985 0.015 RESID 12 (S): CB 62.290 62.290 63.041 -0.751 RESID 12 (S): H 8.304 8.304 8.744 -0.440 RESID 13 (T): N 117.362 117.362 119.829 -2.467 RESID 13 (T): HA 3.907 3.907 4.002 -0.095 RESID 13 (T): C 176.600 176.600 176.383 0.217 RESID 13 (T): CA 66.290 66.290 66.320 -0.030 RESID 13 (T): CB 68.950 68.950 68.685 0.265 RESID 13 (T): H 7.881 7.881 7.868 0.013 RESID 14 (L): N 120.121 120.121 121.821 -1.700 RESID 14 (L): HA 4.216 4.216 3.944 0.272 RESID 14 (L): C 177.610 177.610 178.909 -1.299 RESID 14 (L): CA 57.620 57.620 57.808 -0.188 RESID 14 (L): CB 41.830 41.830 40.318 1.512 RESID 14 (L): H 7.537 7.537 8.560 -1.023 RESID 15 (R): N 119.710 119.710 116.476 3.234 RESID 15 (R): HA 2.303 2.303 3.831 -1.528 RESID 15 (R): C 177.650 177.650 178.015 -0.365 RESID 15 (R): CA 59.050 59.050 58.946 0.104 RESID 15 (R): CB 29.780 29.780 30.258 -0.477 RESID 15 (R): H 8.026 8.026 8.123 -0.097 RESID 16 (M): N 113.235 113.235 115.128 -1.893 RESID 16 (M): HA 4.083 4.083 4.323 -0.240 RESID 16 (M): C 177.880 177.880 177.555 0.325 RESID 16 (M): CA 57.670 57.670 57.936 -0.266 RESID 16 (M): CB 32.250 32.250 32.797 -0.547 RESID 16 (M): H 7.189 7.189 7.881 -0.692 RESID 17 (E): N 116.908 116.908 118.909 -2.001 RESID 17 (E): HA 4.289 4.289 4.411 -0.122 RESID 17 (E): C 176.330 176.330 176.925 -0.595 RESID 17 (E): CA 56.400 56.400 56.758 -0.358 RESID 17 (E): CB 31.660 31.660 31.038 0.622 RESID 17 (E): H 7.148 7.148 7.718 -0.570 RESID 18 (A): N 122.694 122.694 122.948 -0.254 RESID 18 (A): HA 4.318 4.318 4.378 -0.060 RESID 18 (A): C 176.850 176.850 176.816 0.034 RESID 18 (A): CA 51.490 51.490 52.507 -1.017 RESID 18 (A): CB 21.132 21.132 19.756 1.376 RESID 18 (A): H 7.531 7.531 8.011 -0.480 RESID 19 (D): N 123.564 123.564 121.078 2.486 RESID 19 (D): HA 4.662 4.662 4.647 0.015 RESID 19 (D): CA 53.170 53.170 52.534 0.636 RESID 19 (D): CB 43.650 43.650 41.806 1.844 RESID 19 (D): H 8.728 8.728 8.465 0.263 RESID 20 (P): HA 2.507 2.507 3.042 -0.535 RESID 20 (P): C 178.873 178.873 178.159 0.714 RESID 20 (P): CA 64.314 64.314 64.747 -0.433 RESID 20 (P): CB 31.850 31.850 31.701 0.149 RESID 21 (S): N 115.315 115.315 114.989 0.326 RESID 21 (S): HA 4.132 4.132 4.160 -0.028 RESID 21 (S): C 176.140 176.140 175.919 0.221 RESID 21 (S): CA 61.561 61.561 61.608 -0.047 RESID 21 (S): CB 62.602 62.602 63.033 -0.431 RESID 21 (S): H 8.673 8.673 8.633 0.040 RESID 22 (L): N 118.660 118.660 119.092 -0.432 RESID 22 (L): HA 4.592 4.592 4.216 0.376 RESID 22 (L): C 178.530 178.530 177.768 0.762 RESID 22 (L): CA 54.410 54.410 55.335 -0.925 RESID 22 (L): CB 42.960 42.960 41.637 1.323 RESID 22 (L): H 8.408 8.408 7.959 0.449 RESID 23 (H): N 121.418 121.418 119.047 2.371 RESID 23 (H): HA 4.571 4.571 4.520 0.051 RESID 23 (H): CA 61.010 61.010 61.277 -0.267 RESID 23 (H): CB 28.960 28.960 28.029 0.931 RESID 23 (H): H 7.945 7.945 7.773 0.172 RESID 24 (P): HA 4.360 4.360 4.366 -0.006 RESID 24 (P): C 179.200 179.200 178.086 1.114 RESID 24 (P): CA 66.250 66.250 65.684 0.566 RESID 24 (P): CB 31.370 31.370 31.432 -0.062 RESID 25 (L): N 114.512 114.512 119.898 -5.386 RESID 25 (L): HA 3.683 3.683 4.114 -0.431 RESID 25 (L): C 177.400 177.400 178.032 -0.632 RESID 25 (L): CA 57.151 57.151 57.697 -0.546 RESID 25 (L): CB 40.740 40.740 41.442 -0.702 RESID 25 (L): H 7.201 7.201 7.871 -0.670 RESID 26 (F): N 115.083 115.083 118.752 -3.669 RESID 26 (F): HA 3.379 3.379 4.153 -0.774 RESID 26 (F): C 178.470 178.470 177.990 0.480 RESID 26 (F): CA 62.290 62.290 61.096 1.194 RESID 26 (F): CB 38.503 38.503 38.233 0.270 RESID 26 (F): H 7.249 7.249 8.463 -1.214 RESID 27 (E): N 119.115 119.115 118.848 0.267 RESID 27 (E): HA 4.000 4.000 4.079 -0.079 RESID 27 (E): C 179.180 179.180 179.488 -0.308 RESID 27 (E): CA 59.310 59.310 59.739 -0.429 RESID 27 (E): CB 29.160 29.160 28.792 0.368 RESID 27 (E): H 7.303 7.303 8.044 -0.741 RESID 28 (Q): N 119.304 119.304 119.639 -0.335 RESID 28 (Q): HA 3.273 3.273 3.864 -0.591 RESID 28 (Q): C 177.270 177.270 178.244 -0.974 RESID 28 (Q): CA 58.750 58.750 58.523 0.228 RESID 28 (Q): CB 26.840 26.840 28.808 -1.968 RESID 28 (Q): H 7.099 7.099 7.604 -0.505 RESID 29 (F): N 117.236 117.236 121.749 -4.513 RESID 29 (F): HA 4.515 4.515 4.282 0.233 RESID 29 (F): C 177.500 177.500 176.941 0.559 RESID 29 (F): CA 56.550 56.550 61.467 -4.917 RESID 29 (F): CB 37.650 37.650 39.283 -1.633 RESID 29 (F): H 8.522 8.522 8.621 -0.099 RESID 30 (E): N 115.350 115.350 119.705 -4.355 RESID 30 (E): HA 3.832 3.832 3.913 -0.081 RESID 30 (E): C 177.860 177.860 178.539 -0.679 RESID 30 (E): CA 59.610 59.610 60.115 -0.505 RESID 30 (E): CB 30.210 30.210 29.688 0.522 RESID 30 (E): H 7.331 7.331 8.752 -1.421 RESID 31 (K): N 118.781 118.781 119.669 -0.888 RESID 31 (K): HA 4.066 4.066 3.994 0.072 RESID 31 (K): C 178.590 178.590 179.028 -0.438 RESID 31 (K): CA 58.790 58.790 58.394 0.396 RESID 31 (K): CB 32.670 32.670 31.428 1.242 RESID 31 (K): H 7.571 7.571 7.657 -0.086 RESID 32 (F): N 115.669 115.669 118.970 -3.301 RESID 32 (F): HA 4.549 4.549 4.109 0.440 RESID 32 (F): C 178.050 178.050 177.632 0.418 RESID 32 (F): CA 58.010 58.010 60.474 -2.464 RESID 32 (F): CB 38.170 38.170 38.111 0.059 RESID 32 (F): H 8.930 8.930 7.957 0.973 RESID 33 (Y): N 118.327 118.327 120.356 -2.029 RESID 33 (Y): HA 3.809 3.809 3.728 0.081 RESID 33 (Y): C 178.300 178.300 177.851 0.449 RESID 33 (Y): CA 61.920 61.920 61.535 0.385 RESID 33 (Y): CB 38.700 38.700 38.457 0.243 RESID 33 (Y): H 8.079 8.079 8.173 -0.094 RESID 34 (E): N 121.381 121.381 117.296 4.085 RESID 34 (E): HA 3.822 3.822 3.829 -0.007 RESID 34 (E): C 178.400 178.400 176.782 1.618 RESID 34 (E): CA 59.640 59.640 58.175 1.465 RESID 34 (E): CB 29.035 29.035 29.580 -0.545 RESID 34 (E): H 8.034 8.034 8.062 -0.028 RESID 35 (E): N 114.457 114.457 116.478 -2.021 RESID 35 (E): HA 4.099 4.099 4.309 -0.210 RESID 35 (E): C 174.250 174.250 175.860 -1.610 RESID 35 (E): CA 56.050 56.050 55.497 0.553 RESID 35 (E): CB 30.290 30.290 30.309 -0.019 RESID 35 (E): H 7.775 7.775 7.175 0.600 RESID 36 (K): N 116.469 116.469 117.075 -0.606 RESID 36 (K): HA 1.932 1.932 2.636 -0.704 RESID 36 (K): C 174.800 174.800 174.889 -0.089 RESID 36 (K): CA 55.810 55.810 56.747 -0.937 RESID 36 (K): CB 32.640 32.640 30.346 2.294 RESID 36 (K): H 7.211 7.211 7.409 -0.198 RESID 37 (L): N 120.632 120.632 121.161 -0.529 RESID 37 (L): HA 4.378 4.378 4.049 0.329 RESID 37 (L): C 177.040 177.040 176.824 0.216 RESID 37 (L): CA 51.720 51.720 53.153 -1.433 RESID 37 (L): CB 39.610 39.610 38.654 0.956 RESID 37 (L): H 7.888 7.888 8.176 -0.288 RESID 38 (W): N 120.793 120.793 122.726 -1.933 RESID 38 (W): HA 4.300 4.300 3.753 0.547 RESID 38 (W): C 178.610 178.610 177.892 0.718 RESID 38 (W): CA 59.180 59.180 59.800 -0.620 RESID 38 (W): CB 30.350 30.350 28.336 2.014 RESID 38 (W): H 6.682 6.682 7.273 -0.591 RESID 39 (F): N 120.261 120.261 115.930 4.331 RESID 39 (F): HA 4.346 4.346 4.224 0.122 RESID 39 (F): C 178.660 178.660 177.881 0.779 RESID 39 (F): CA 61.920 61.920 60.868 1.052 RESID 39 (F): CB 38.090 38.090 37.396 0.694 RESID 39 (F): H 8.994 8.994 7.650 1.344 RESID 40 (Q): N 122.518 122.518 118.267 4.251 RESID 40 (Q): HA 3.660 3.660 3.868 -0.208 RESID 40 (Q): C 178.620 178.620 178.421 0.199 RESID 40 (Q): CA 59.880 59.880 57.972 1.908 RESID 40 (Q): CB 25.511 25.511 27.009 -1.498 RESID 40 (Q): H 8.455 8.455 7.691 0.764 RESID 41 (L): N 119.549 119.549 122.683 -3.134 RESID 41 (L): HA 4.354 4.354 4.060 0.294 RESID 41 (L): C 178.570 178.570 178.484 0.086 RESID 41 (L): CA 58.200 58.200 58.484 -0.284 RESID 41 (L): CB 41.620 41.620 41.463 0.157 RESID 41 (L): H 8.560 8.560 8.645 -0.085 RESID 42 (S): N 115.395 115.395 115.236 0.159 RESID 42 (S): HA 4.554 4.554 4.415 0.139 RESID 42 (S): C 176.160 176.160 177.022 -0.862 RESID 42 (S): CA 61.680 61.680 62.705 -1.025 RESID 42 (S): CB 62.800 62.800 62.941 -0.141 RESID 42 (S): H 8.538 8.538 8.074 0.464 RESID 43 (E): N 124.101 124.101 122.078 2.023 RESID 43 (E): HA 4.152 4.152 4.080 0.072 RESID 43 (E): C 177.360 177.360 179.074 -1.714 RESID 43 (E): CA 60.190 60.190 59.233 0.957 RESID 43 (E): CB 29.750 29.750 29.042 0.708 RESID 43 (E): H 7.823 7.823 8.285 -0.462 RESID 44 (S): N 118.030 118.030 116.761 1.269 RESID 44 (S): HA 4.373 4.373 4.324 0.049 RESID 44 (S): C 176.600 176.600 176.860 -0.260 RESID 44 (S): CA 63.680 63.680 62.167 1.513 RESID 44 (S): CB 63.200 63.200 63.196 0.004 RESID 44 (S): H 8.275 8.275 8.543 -0.268 RESID 45 (L): N 122.600 122.600 122.486 0.114 RESID 45 (L): HA 4.005 4.005 3.883 0.122 RESID 45 (L): C 178.640 178.640 178.217 0.423 RESID 45 (L): CA 58.240 58.240 57.848 0.392 RESID 45 (L): CB 40.420 40.420 41.892 -1.472 RESID 45 (L): H 8.931 8.931 8.603 0.328 RESID 46 (T): N 119.400 119.400 116.778 2.622 RESID 46 (T): HA 4.269 4.269 4.231 0.038 RESID 46 (T): C 175.550 175.550 176.624 -1.074 RESID 46 (T): CA 67.630 67.630 67.708 -0.078 RESID 46 (T): CB 69.180 69.180 68.783 0.397 RESID 46 (T): H 8.965 8.965 8.487 0.478 RESID 47 (K): N 119.092 119.092 122.495 -3.403 RESID 47 (K): HA 4.148 4.148 4.076 0.072 RESID 47 (K): C 179.140 179.140 178.709 0.431 RESID 47 (K): CA 59.600 59.600 59.825 -0.225 RESID 47 (K): CB 32.380 32.380 32.386 -0.006 RESID 47 (K): H 7.570 7.570 8.456 -0.886 RESID 48 (F): N 118.804 118.804 121.189 -2.385 RESID 48 (F): HA 3.895 3.895 4.002 -0.107 RESID 48 (F): C 177.500 177.500 177.136 0.364 RESID 48 (F): CA 62.250 62.250 60.902 1.348 RESID 48 (F): CB 40.060 40.060 38.849 1.211 RESID 48 (F): H 8.078 8.078 8.025 0.053 RESID 49 (F): N 118.774 118.774 120.319 -1.545 RESID 49 (F): HA 3.800 3.800 3.983 -0.183 RESID 49 (F): C 174.500 174.500 176.967 -2.467 RESID 49 (F): CA 63.160 63.160 60.782 2.378 RESID 49 (F): CB 38.850 38.850 39.818 -0.968 RESID 49 (F): H 9.302 9.302 8.486 0.816 RESID 50 (D): N 115.369 115.369 119.236 -3.867 RESID 50 (D): HA 4.754 4.754 4.192 0.562 RESID 50 (D): C 176.390 176.390 177.819 -1.429 RESID 50 (D): CA 54.540 54.540 56.454 -1.914 RESID 50 (D): CB 41.590 41.590 40.904 0.687 RESID 50 (D): H 7.704 7.704 8.205 -0.501 RESID 51 (D): N 122.112 122.112 118.476 3.636 RESID 51 (D): HA 4.495 4.495 4.484 0.011 RESID 51 (D): C 178.340 178.340 176.418 1.922 RESID 51 (D): CA 54.170 54.170 54.049 0.121 RESID 51 (D): CB 42.800 42.800 40.936 1.864 RESID 51 (D): H 7.152 7.152 8.015 -0.863 RESID 52 (A): N 132.490 132.490 120.417 12.073 RESID 52 (A): HA 3.983 3.983 3.677 0.306 RESID 52 (A): C 180.230 180.230 178.568 1.662 RESID 52 (A): CA 55.320 55.320 54.313 1.007 RESID 52 (A): CB 18.849 18.849 16.603 2.246 RESID 52 (A): H 9.237 9.237 7.503 1.734 RESID 53 (K): N 115.706 115.706 119.795 -4.089 RESID 53 (K): HA 4.198 4.198 3.893 0.305 RESID 53 (K): C 178.610 178.610 177.828 0.782 RESID 53 (K): CA 57.516 57.516 58.425 -0.909 RESID 53 (K): CB 32.541 32.541 31.759 0.782 RESID 53 (K): H 9.529 9.529 8.103 1.426 RESID 54 (S): N 113.307 113.307 110.595 2.712 RESID 54 (S): HA 3.820 3.820 4.487 -0.667 RESID 54 (S): C 175.130 175.130 175.248 -0.118 RESID 54 (S): CA 58.380 58.380 58.450 -0.070 RESID 54 (S): CB 63.740 63.740 62.564 1.176 RESID 54 (S): H 8.475 8.475 7.889 0.586 RESID 55 (T): N 117.143 117.143 119.665 -2.522 RESID 55 (T): HA 3.570 3.570 3.949 -0.379 RESID 55 (T): CA 70.110 70.110 68.839 1.271 RESID 55 (T): CB 66.730 66.730 67.116 -0.386 RESID 55 (T): H 7.345 7.345 7.713 -0.368 RESID 56 (P): HA 4.685 4.685 4.345 0.340 RESID 56 (P): C 177.270 177.270 178.691 -1.421 RESID 56 (P): CA 65.560 65.560 66.195 -0.635 RESID 56 (P): CB 31.554 31.554 31.444 0.110 RESID 57 (L): N 116.602 116.602 114.995 1.607 RESID 57 (L): HA 4.528 4.528 4.496 0.032 RESID 57 (L): C 176.870 176.870 178.442 -1.572 RESID 57 (L): CA 54.527 54.527 56.777 -2.250 RESID 57 (L): CB 44.870 44.870 41.041 3.829 RESID 57 (L): H 8.410 8.410 7.672 0.738 RESID 58 (R): N 117.730 117.730 120.193 -2.463 RESID 58 (R): HA 3.816 3.816 4.281 -0.465 RESID 58 (R): C 176.710 176.710 178.224 -1.514 RESID 58 (R): CA 62.480 62.480 59.122 3.358 RESID 58 (R): CB 30.985 30.985 29.577 1.408 RESID 58 (R): H 7.307 7.307 8.033 -0.726 RESID 59 (L): N 119.360 119.360 119.869 -0.509 RESID 59 (L): HA 4.217 4.217 4.060 0.157 RESID 59 (L): C 178.830 178.830 178.910 -0.080 RESID 59 (L): CA 58.230 58.230 58.016 0.214 RESID 59 (L): CB 41.360 41.360 41.359 0.001 RESID 59 (L): H 8.927 8.927 7.736 1.191 RESID 60 (R): N 117.051 117.051 118.214 -1.163 RESID 60 (R): HA 4.271 4.271 4.031 0.240 RESID 60 (R): C 179.900 179.900 178.632 1.268 RESID 60 (R): CA 59.480 59.480 59.733 -0.253 RESID 60 (R): CB 30.650 30.650 29.799 0.851 RESID 60 (R): H 8.298 8.298 7.647 0.651 RESID 61 (L): N 121.560 121.560 120.478 1.082 RESID 61 (L): HA 3.980 3.980 4.113 -0.133 RESID 61 (L): C 180.120 180.120 178.527 1.593 RESID 61 (L): CA 58.330 58.330 57.811 0.519 RESID 61 (L): CB 41.640 41.640 40.962 0.678 RESID 61 (L): H 8.416 8.416 7.490 0.926 RESID 62 (Y): N 123.523 123.523 120.702 2.821 RESID 62 (Y): HA 3.949 3.949 4.100 -0.151 RESID 62 (Y): C 176.620 176.620 177.698 -1.078 RESID 62 (Y): CA 62.940 62.940 62.270 0.670 RESID 62 (Y): CB 38.540 38.540 38.428 0.112 RESID 62 (Y): H 9.475 9.475 8.788 0.687 RESID 63 (D): N 118.115 118.115 117.417 0.698 RESID 63 (D): HA 4.371 4.371 4.038 0.333 RESID 63 (D): C 178.850 178.850 178.292 0.558 RESID 63 (D): CA 57.250 57.250 56.098 1.152 RESID 63 (D): CB 41.830 41.830 41.445 0.385 RESID 63 (D): H 9.316 9.316 8.369 0.947 RESID 64 (N): N 112.269 112.269 116.316 -4.047 RESID 64 (N): HA 4.740 4.740 4.789 -0.049 RESID 64 (N): C 173.600 173.600 175.080 -1.480 RESID 64 (N): CA 54.390 54.390 54.452 -0.062 RESID 64 (N): CB 40.582 40.582 41.276 -0.694 RESID 64 (N): H 8.247 8.247 8.458 -0.211 RESID 65 (F): N 117.496 117.496 121.767 -4.271 RESID 65 (F): HA 4.951 4.951 4.714 0.237 RESID 65 (F): C 173.620 173.620 176.419 -2.799 RESID 65 (F): CA 58.411 58.411 60.874 -2.463 RESID 65 (F): CB 41.930 41.930 40.540 1.390 RESID 65 (F): H 7.862 7.862 7.831 0.031 RESID 66 (V): N 117.620 117.620 120.725 -3.105 RESID 66 (V): HA 2.413 2.413 2.377 0.036 RESID 66 (V): C 176.390 176.390 177.212 -0.822 RESID 66 (V): CA 65.490 65.490 65.600 -0.110 RESID 66 (V): CB 30.340 30.340 31.366 -1.026 RESID 66 (V): H 7.831 7.831 8.602 -0.771 RESID 67 (S): N 110.222 110.222 115.801 -5.579 RESID 67 (S): HA 3.415 3.415 2.040 1.375 RESID 67 (S): C 174.940 174.940 176.122 -1.182 RESID 67 (S): CA 60.310 60.310 60.293 0.017 RESID 67 (S): CB 62.740 62.740 62.013 0.728 RESID 67 (S): H 7.379 7.379 7.482 -0.103 RESID 68 (K): N 118.440 118.440 121.088 -2.648 RESID 68 (K): HA 4.138 4.138 4.045 0.093 RESID 68 (K): C 177.590 177.590 176.816 0.774 RESID 68 (K): CA 56.777 56.777 57.958 -1.181 RESID 68 (K): CB 31.650 31.650 32.933 -1.283 RESID 68 (K): H 7.125 7.125 7.319 -0.194 RESID 69 (F): N 113.589 113.589 113.865 -0.276 RESID 69 (F): HA 4.838 4.838 4.470 0.368 RESID 69 (F): C 175.910 175.910 173.749 2.161 RESID 69 (F): CA 56.180 56.180 55.050 1.130 RESID 69 (F): CB 37.750 37.750 37.398 0.352 RESID 69 (F): H 7.276 7.276 7.079 0.197 RESID 70 (Y): N 120.233 120.233 121.998 -1.765 RESID 70 (Y): HA 3.890 3.890 4.181 -0.291 RESID 70 (Y): C 173.710 173.710 177.942 -4.232 RESID 70 (Y): CA 60.020 60.020 59.520 0.500 RESID 70 (Y): CB 37.590 37.590 38.222 -0.632 RESID 70 (Y): H 7.055 7.055 7.196 -0.141 RESID 71 (D): N 115.241 115.241 120.103 -4.862 RESID 71 (D): HA 4.046 4.046 4.128 -0.082 RESID 71 (D): C 176.500 176.500 175.795 0.705 RESID 71 (D): CA 53.490 53.490 56.444 -2.954 RESID 71 (D): CB 39.930 39.930 40.283 -0.353 RESID 71 (D): H 8.193 8.193 8.906 -0.713 RESID 72 (K): N 117.453 117.453 118.002 -0.549 RESID 72 (K): HA 3.965 3.965 4.137 -0.172 RESID 72 (K): C 175.720 175.720 176.933 -1.213 RESID 72 (K): CA 54.580 54.580 57.341 -2.761 RESID 72 (K): CB 32.880 32.880 32.644 0.236 RESID 72 (K): H 7.737 7.737 7.914 -0.177 RESID 73 (I): N 112.683 112.683 113.289 -0.606 RESID 73 (I): HA 4.490 4.490 4.560 -0.070 RESID 73 (I): C 174.170 174.170 173.845 0.325 RESID 73 (I): CA 58.390 58.390 58.432 -0.042 RESID 73 (I): CB 40.700 40.700 41.767 -1.067 RESID 73 (I): H 6.776 6.776 7.299 -0.523 RESID 74 (N): N 122.212 122.212 119.219 2.993 RESID 74 (N): HA 4.379 4.379 4.570 -0.191 RESID 74 (N): C 176.870 176.870 176.735 0.135 RESID 74 (N): CA 55.140 55.140 53.927 1.213 RESID 74 (N): CB 39.900 39.900 38.955 0.945 RESID 74 (N): H 8.615 8.615 8.783 -0.168 RESID 75 (Q): N 125.170 125.170 125.213 -0.043 RESID 75 (Q): HA 4.178 4.178 4.049 0.129 RESID 75 (Q): C 176.850 176.850 177.859 -1.009 RESID 75 (Q): CA 59.660 59.660 59.212 0.449 RESID 75 (Q): CB 29.240 29.240 28.899 0.341 RESID 75 (Q): H 9.034 9.034 8.930 0.104 RESID 76 (L): N 117.920 117.920 118.403 -0.483 RESID 76 (L): HA 3.965 3.965 4.031 -0.066 RESID 76 (L): C 179.680 179.680 178.876 0.804 RESID 76 (L): CA 57.470 57.470 57.139 0.331 RESID 76 (L): CB 40.460 40.460 41.460 -1.000 RESID 76 (L): H 8.090 8.090 8.148 -0.058 RESID 77 (S): N 116.225 116.225 116.206 0.019 RESID 77 (S): HA 3.922 3.922 3.686 0.236 RESID 77 (S): C 172.930 172.930 176.006 -3.076 RESID 77 (S): CA 62.290 62.290 61.518 0.772 RESID 77 (S): CB 62.500 62.500 62.888 -0.388 RESID 77 (S): H 7.510 7.510 7.673 -0.163 RESID 78 (V): N 117.910 117.910 119.718 -1.808 RESID 78 (V): HA 3.144 3.144 3.877 -0.733 RESID 78 (V): C 177.380 177.380 177.268 0.112 RESID 78 (V): CA 67.540 67.540 66.060 1.480 RESID 78 (V): CB 31.660 31.660 31.811 -0.151 RESID 78 (V): H 7.315 7.315 7.450 -0.135 RESID 79 (V): N 115.795 115.795 117.286 -1.491 RESID 79 (V): HA 3.296 3.296 3.607 -0.311 RESID 79 (V): C 177.190 177.190 177.387 -0.197 RESID 79 (V): CA 67.010 67.010 66.059 0.951 RESID 79 (V): CB 31.760 31.760 30.885 0.875 RESID 79 (V): H 7.571 7.571 7.767 -0.196 RESID 80 (K): N 119.090 119.090 121.308 -2.218 RESID 80 (K): HA 3.770 3.770 3.827 -0.057 RESID 80 (K): C 180.080 180.080 179.009 1.071 RESID 80 (K): CA 60.410 60.410 59.620 0.790 RESID 80 (K): CB 31.495 31.495 31.823 -0.328 RESID 80 (K): H 7.762 7.762 7.866 -0.104 RESID 81 (Y): N 120.664 120.664 118.038 2.626 RESID 81 (Y): HA 3.760 3.760 4.308 -0.548 RESID 81 (Y): C 178.834 178.834 178.057 0.777 RESID 81 (Y): CA 57.120 57.120 59.978 -2.858 RESID 81 (Y): CB 35.720 35.720 37.516 -1.796 RESID 81 (Y): H 8.320 8.320 7.427 0.893 RESID 82 (L): N 122.470 122.470 120.459 2.011 RESID 82 (L): HA 3.246 3.246 3.807 -0.561 RESID 82 (L): C 178.815 178.815 178.599 0.216 RESID 82 (L): CA 57.860 57.860 57.495 0.365 RESID 82 (L): CB 39.270 39.270 41.097 -1.827 RESID 82 (L): H 7.958 7.958 7.478 0.480 RESID 83 (L): N 119.300 119.300 119.771 -0.471 RESID 83 (L): HA 3.709 3.709 3.702 0.007 RESID 83 (L): C 177.820 177.820 178.628 -0.808 RESID 83 (L): CA 58.710 58.710 59.009 -0.299 RESID 83 (L): CB 39.710 39.710 41.062 -1.352 RESID 83 (L): H 8.892 8.892 8.601 0.291 RESID 84 (A): N 119.895 119.895 120.234 -0.339 RESID 84 (A): HA 4.248 4.248 3.930 0.318 RESID 84 (A): C 180.330 180.330 179.898 0.432 RESID 84 (A): CA 54.730 54.730 55.526 -0.796 RESID 84 (A): CB 18.810 18.810 18.051 0.759 RESID 84 (A): H 8.169 8.169 8.054 0.115 RESID 85 (S): N 115.940 115.940 115.402 0.538 RESID 85 (S): HA 4.343 4.343 4.214 0.129 RESID 85 (S): C 173.900 173.900 176.823 -2.923 RESID 85 (S): CA 60.480 60.480 62.081 -1.601 RESID 85 (S): CB 63.200 63.200 62.811 0.389 RESID 85 (S): H 7.820 7.820 7.698 0.122 RESID 86 (L): N 118.282 118.282 122.219 -3.937 RESID 86 (L): HA 4.225 4.225 4.051 0.174 RESID 86 (L): C 178.170 178.170 178.324 -0.154 RESID 86 (L): CA 54.610 54.610 57.537 -2.927 RESID 86 (L): CB 42.156 42.156 41.165 0.991 RESID 86 (L): H 7.568 7.568 8.097 -0.529 RESID 87 (K): N 121.521 121.521 118.549 2.972 RESID 87 (K): HA 4.028 4.028 4.051 -0.023 RESID 87 (K): C 176.880 176.880 179.590 -2.710 RESID 87 (K): CA 59.176 59.176 57.988 1.188 RESID 87 (K): CB 32.259 32.259 31.621 0.638 RESID 87 (K): H 7.125 7.125 8.381 -1.256 RESID 88 (D): N 117.605 117.605 120.326 -2.721 RESID 88 (D): HA 4.668 4.668 4.513 0.155 RESID 88 (D): C 175.600 175.600 178.053 -2.453 RESID 88 (D): CA 54.600 54.600 56.398 -1.798 RESID 88 (D): CB 40.867 40.867 40.688 0.179 RESID 88 (D): H 8.358 8.358 8.099 0.259 RESID 89 (S): N 113.811 113.811 114.101 -0.290 RESID 89 (S): HA 4.237 4.237 4.275 -0.038 RESID 89 (S): C 176.040 176.040 173.840 2.200 RESID 89 (S): CA 58.260 58.260 59.995 -1.735 RESID 89 (S): CB 63.831 63.831 63.477 0.354 RESID 89 (S): H 7.561 7.561 7.736 -0.175 RESID 90 (K): N 125.490 125.490 117.074 8.416 RESID 90 (K): HA 4.105 4.105 3.983 0.122 RESID 90 (K): C 175.110 175.110 176.408 -1.298 RESID 90 (K): CA 55.080 55.080 57.240 -2.160 RESID 90 (K): CB 32.142 32.142 29.402 2.740 RESID 90 (K): H 8.723 8.723 7.634 1.089 RESID 91 (D): N 120.393 120.393 118.652 1.741 RESID 91 (D): HA 4.651 4.651 4.624 0.027 RESID 91 (D): C 176.100 176.100 176.113 -0.013 RESID 91 (D): CA 52.200 52.200 54.633 -2.433 RESID 91 (D): CB 40.700 40.700 42.489 -1.789 RESID 91 (D): H 7.924 7.924 7.693 0.231 RESID 92 (F): N 122.620 122.620 113.473 9.147 RESID 92 (F): HA 4.364 4.364 4.770 -0.406 RESID 92 (F): CA 60.200 60.200 57.311 2.889 RESID 92 (F): CB 39.800 39.800 40.557 -0.757 RESID 92 (F): H 7.823 7.823 7.921 -0.098 RESID 93 (D): N 117.970 117.970 120.052 -2.082 RESID 93 (D): HA 4.471 4.471 4.602 -0.131 RESID 93 (D): C 179.160 179.160 177.111 2.049 RESID 93 (D): CA 57.860 57.860 55.165 2.695 RESID 93 (D): CB 40.310 40.310 42.667 -2.357 RESID 93 (D): H 8.309 8.309 8.335 -0.026 RESID 94 (E): N 123.150 123.150 121.086 2.064 RESID 94 (E): HA 4.136 4.136 3.986 0.150 RESID 94 (E): C 178.700 178.700 178.620 0.080 RESID 94 (E): CA 59.340 59.340 59.470 -0.130 RESID 94 (E): CB 29.860 29.860 29.692 0.168 RESID 94 (E): H 7.884 7.884 8.751 -0.867 RESID 95 (S): N 115.910 115.910 115.732 0.178 RESID 95 (S): HA 4.326 4.326 4.238 0.088 RESID 95 (S): C 175.360 175.360 176.589 -1.229 RESID 95 (S): CA 62.500 62.500 61.313 1.187 RESID 95 (S): CB 62.230 62.230 62.975 -0.745 RESID 95 (S): H 8.181 8.181 7.970 0.211 RESID 96 (L): N 119.630 119.630 121.775 -2.145 RESID 96 (L): HA 3.900 3.900 3.979 -0.079 RESID 96 (L): C 178.170 178.170 178.459 -0.289 RESID 96 (L): CA 58.330 58.330 57.379 0.951 RESID 96 (L): CB 41.550 41.550 41.446 0.104 RESID 96 (L): H 8.238 8.238 7.334 0.904 RESID 97 (K): N 120.131 120.131 120.144 -0.013 RESID 97 (K): HA 4.063 4.063 3.865 0.198 RESID 97 (K): C 178.800 178.800 179.135 -0.335 RESID 97 (K): CA 59.460 59.460 60.125 -0.665 RESID 97 (K): CB 31.660 31.660 32.142 -0.482 RESID 97 (K): H 7.585 7.585 8.059 -0.474 RESID 98 (Y): N 117.727 117.727 119.174 -1.447 RESID 98 (Y): HA 4.060 4.060 4.184 -0.124 RESID 98 (Y): C 179.900 179.900 178.116 1.784 RESID 98 (Y): CA 63.130 63.130 62.241 0.889 RESID 98 (Y): CB 39.240 39.240 38.264 0.976 RESID 98 (Y): H 8.034 8.034 8.526 -0.492 RESID 99 (L): N 120.667 120.667 118.549 2.118 RESID 99 (L): HA 3.908 3.908 4.015 -0.107 RESID 99 (L): C 177.440 177.440 178.645 -1.205 RESID 99 (L): CA 58.560 58.560 57.468 1.092 RESID 99 (L): CB 42.040 42.040 41.643 0.397 RESID 99 (L): H 8.224 8.224 8.081 0.143 RESID 100 (D): N 119.480 119.480 121.045 -1.565 RESID 100 (D): HA 4.330 4.330 4.254 0.076 RESID 100 (D): C 179.770 179.770 177.808 1.962 RESID 100 (D): CA 57.530 57.530 58.220 -0.690 RESID 100 (D): CB 40.844 40.844 40.899 -0.055 RESID 100 (D): H 8.606 8.606 8.438 0.168 RESID 101 (D): N 120.060 120.060 120.224 -0.164 RESID 101 (D): HA 4.365 4.365 4.366 -0.001 RESID 101 (D): C 178.410 178.410 178.189 0.221 RESID 101 (D): CA 57.020 57.020 57.314 -0.294 RESID 101 (D): CB 40.340 40.340 41.054 -0.714 RESID 101 (D): H 8.459 8.459 8.088 0.371 RESID 102 (L): N 121.600 121.600 120.907 0.693 RESID 102 (L): HA 3.897 3.897 3.795 0.102 RESID 102 (L): C 178.890 178.890 178.044 0.846 RESID 102 (L): CA 57.238 57.238 57.764 -0.526 RESID 102 (L): CB 39.830 39.830 41.383 -1.553 RESID 102 (L): H 7.698 7.698 8.086 -0.388 RESID 103 (K): N 119.150 119.150 119.451 -0.301 RESID 103 (K): HA 3.601 3.601 3.641 -0.040 RESID 103 (K): C 177.630 177.630 178.541 -0.911 RESID 103 (K): CA 60.630 60.630 59.863 0.767 RESID 103 (K): CB 32.340 32.340 32.187 0.153 RESID 103 (K): H 8.128 8.128 8.255 -0.127 RESID 104 (A): N 119.949 119.949 121.610 -1.661 RESID 104 (A): HA 4.211 4.211 4.016 0.195 RESID 104 (A): C 179.710 179.710 180.060 -0.350 RESID 104 (A): CA 55.120 55.120 55.049 0.071 RESID 104 (A): CB 17.844 17.844 18.215 -0.371 RESID 104 (A): H 8.119 8.119 8.065 0.054 RESID 105 (Q): N 119.420 119.420 118.210 1.210 RESID 105 (Q): HA 4.079 4.079 4.074 0.005 RESID 105 (Q): C 179.850 179.850 178.692 1.158 RESID 105 (Q): CA 58.910 58.910 58.682 0.228 RESID 105 (Q): CB 27.850 27.850 28.250 -0.400 RESID 105 (Q): H 8.023 8.023 7.908 0.115 RESID 106 (F): N 119.920 119.920 119.364 0.556 RESID 106 (F): HA 4.340 4.340 4.347 -0.007 RESID 106 (F): C 178.010 178.010 178.199 -0.189 RESID 106 (F): CA 57.330 57.330 58.393 -1.063 RESID 106 (F): CB 37.200 37.200 37.902 -0.702 RESID 106 (F): H 8.541 8.541 7.737 0.804 RESID 107 (Q): N 118.943 118.943 119.476 -0.533 RESID 107 (Q): HA 4.094 4.094 4.041 0.053 RESID 107 (Q): C 179.370 179.370 178.480 0.890 RESID 107 (Q): CA 59.270 59.270 59.366 -0.096 RESID 107 (Q): CB 28.490 28.490 28.678 -0.188 RESID 107 (Q): H 8.753 8.753 8.661 0.092 RESID 108 (E): N 121.230 121.230 118.308 2.922 RESID 108 (E): HA 4.141 4.141 4.247 -0.106 RESID 108 (E): C 179.460 179.460 179.064 0.396 RESID 108 (E): CA 59.100 59.100 58.203 0.897 RESID 108 (E): CB 29.220 29.220 29.926 -0.706 RESID 108 (E): H 8.183 8.183 7.951 0.232 RESID 109 (L): N 120.196 120.196 121.179 -0.983 RESID 109 (L): HA 4.087 4.087 4.068 0.019 RESID 109 (L): C 179.600 179.600 178.522 1.078 RESID 109 (L): CA 58.010 58.010 57.608 0.402 RESID 109 (L): CB 41.660 41.660 41.754 -0.094 RESID 109 (L): H 7.988 7.988 8.120 -0.132 RESID 110 (D): N 119.355 119.355 120.192 -0.837 RESID 110 (D): HA 4.594 4.594 4.282 0.312 RESID 110 (D): C 178.110 178.110 177.999 0.111 RESID 110 (D): CA 56.360 56.360 57.610 -1.250 RESID 110 (D): CB 40.220 40.220 40.764 -0.544 RESID 110 (D): H 7.962 7.962 8.660 -0.698 RESID 111 (S): N 115.990 115.990 114.054 1.936 RESID 111 (S): HA 4.345 4.345 4.307 0.038 RESID 111 (S): C 175.640 175.640 175.906 -0.266 RESID 111 (S): CA 60.490 60.490 60.396 0.094 RESID 111 (S): CB 63.225 63.225 63.231 -0.006 RESID 111 (S): H 8.067 8.067 8.041 0.026 RESID 112 (K): N 120.764 120.764 120.621 0.143 RESID 112 (K): HA 4.314 4.314 4.287 0.027 RESID 112 (K): C 176.940 176.940 177.970 -1.030 RESID 112 (K): CA 56.927 56.927 57.928 -1.001 RESID 112 (K): CB 32.559 32.559 32.582 -0.023 RESID 112 (K): H 7.734 7.734 7.739 -0.005 RESID 113 (K): N 119.910 119.910 117.559 2.351 RESID 113 (K): HA 4.247 4.247 4.185 0.062 RESID 113 (K): C 176.870 176.870 177.094 -0.224 RESID 113 (K): CA 57.011 57.011 56.599 0.412 RESID 113 (K): CB 32.518 32.518 32.630 -0.112 RESID 113 (K): H 7.836 7.836 7.903 -0.067 RESID 114 (Q): N 120.303 120.303 116.947 3.356 RESID 114 (Q): HA 4.289 4.289 4.001 0.288 RESID 114 (Q): CA 56.330 56.330 56.612 -0.282 RESID 114 (Q): CB 29.180 29.180 28.268 0.912 RESID 114 (Q): H 8.333 8.333 8.256 0.077 RESID 115 (R): N 121.335 121.335 119.005 2.330 RESID 115 (R): HA 4.306 4.306 4.467 -0.161 RESID 115 (R): CA 56.610 56.610 55.129 1.481 RESID 115 (R): CB 30.640 30.640 31.010 -0.370 RESID 115 (R): H 8.347 8.347 8.621 -0.274 RESID 116 (N): HA 4.785 4.785 4.518 0.267 RESID 116 (N): C 175.130 175.130 176.095 -0.965 RESID 116 (N): CA 53.100 53.100 54.194 -1.094 RESID 116 (N): CB 39.090 39.090 38.658 0.432 RESID 117 (N): N 118.260 118.260 121.414 -3.154 RESID 117 (N): HA 4.711 4.711 4.421 0.290 RESID 117 (N): C 175.610 175.610 174.392 1.218 RESID 117 (N): CA 53.230 53.230 53.806 -0.576 RESID 117 (N): CB 38.729 38.729 37.586 1.143 RESID 117 (N): H 8.428 8.428 8.817 -0.389 RESID 118 (G): N 109.052 109.052 102.357 6.695 RESID 118 (G): C 174.210 174.210 175.893 -1.683 RESID 118 (G): CA 45.415 45.415 45.596 -0.181 RESID 118 (G): H 8.486 8.486 8.154 0.332 RESID 119 (S): N 115.711 115.711 118.816 -3.105 RESID 119 (S): HA 4.450 4.450 3.984 0.466 RESID 119 (S): C 174.290 174.290 176.700 -2.410 RESID 119 (S): CA 58.450 58.450 61.443 -2.993 RESID 119 (S): CB 63.940 63.940 63.084 0.856 RESID 119 (S): H 8.027 8.027 8.199 -0.172 RESID 120 (K): N 122.990 122.990 119.391 3.599 RESID 120 (K): HA 4.313 4.313 4.129 0.184 RESID 120 (K): CA 56.070 56.070 58.621 -2.551 RESID 120 (K): CB 32.780 32.780 32.304 0.476 RESID 120 (K): H 8.446 8.446 8.271 0.175 RESID 121 (D): N 121.190 121.190 117.991 3.199 RESID 121 (D): HA 4.594 4.594 4.775 -0.181 RESID 121 (D): CA 54.800 54.800 53.582 1.218 RESID 121 (D): CB 41.770 41.770 42.414 -0.644 RESID 121 (D): H 8.194 8.194 8.199 -0.005 RESID 122 (H): HA 4.839 4.839 4.350 0.489 RESID 122 (H): C 175.170 175.170 176.329 -1.159 RESID 122 (H): CA 56.490 56.490 57.031 -0.541 RESID 122 (H): CB 28.010 28.010 29.016 -1.006 RESID 123 (G): N 109.174 109.174 114.190 -5.016 RESID 123 (G): C 175.700 175.700 175.032 0.668 RESID 123 (G): CA 47.260 47.260 45.708 1.552 RESID 123 (G): H 8.617 8.617 8.959 -0.342 RESID 124 (D): N 120.900 120.900 121.572 -0.672 RESID 124 (D): HA 4.435 4.435 4.286 0.149 RESID 124 (D): C 176.890 176.890 177.677 -0.787 RESID 124 (D): CA 56.900 56.900 56.778 0.122 RESID 124 (D): CB 40.170 40.170 40.801 -0.631 RESID 124 (D): H 8.704 8.704 7.809 0.895 RESID 125 (G): N 109.476 109.476 106.017 3.459 RESID 125 (G): C 174.840 174.840 176.030 -1.190 RESID 125 (G): CA 47.150 47.150 47.003 0.147 RESID 125 (G): H 8.436 8.436 8.798 -0.362 RESID 126 (I): N 121.826 121.826 116.255 5.571 RESID 126 (I): HA 3.657 3.657 4.409 -0.752 RESID 126 (I): C 179.600 179.600 176.820 2.780 RESID 126 (I): CA 66.200 66.200 61.807 4.393 RESID 126 (I): CB 38.080 38.080 38.565 -0.485 RESID 126 (I): H 8.469 8.469 7.614 0.855 RESID 127 (L): N 119.710 119.710 123.388 -3.678 RESID 127 (L): HA 4.228 4.228 4.005 0.223 RESID 127 (L): C 180.380 180.380 178.522 1.858 RESID 127 (L): CA 58.290 58.290 58.226 0.064 RESID 127 (L): CB 41.900 41.900 41.886 0.014 RESID 127 (L): H 7.955 7.955 8.326 -0.371 RESID 128 (L): N 119.500 119.500 119.987 -0.487 RESID 128 (L): HA 4.222 4.222 3.975 0.247 RESID 128 (L): C 176.100 176.100 178.204 -2.104 RESID 128 (L): CA 57.840 57.840 58.111 -0.271 RESID 128 (L): CB 42.300 42.300 41.327 0.973 RESID 128 (L): H 7.482 7.482 7.755 -0.273 RESID 129 (I): N 121.176 121.176 118.652 2.524 RESID 129 (I): HA 3.440 3.440 3.565 -0.125 RESID 129 (I): C 177.590 177.590 177.790 -0.200 RESID 129 (I): CA 66.530 66.530 65.364 1.167 RESID 129 (I): CB 38.090 38.090 37.446 0.645 RESID 129 (I): H 8.238 8.238 7.549 0.689 RESID 130 (D): N 120.580 120.580 120.451 0.129 RESID 130 (D): HA 4.561 4.561 4.339 0.222 RESID 130 (D): C 180.380 180.380 178.561 1.819 RESID 130 (D): CA 58.010 58.010 57.870 0.140 RESID 130 (D): CB 39.800 39.800 40.709 -0.909 RESID 130 (D): H 9.175 9.175 8.484 0.691 RESID 131 (S): N 117.055 117.055 116.094 0.961 RESID 131 (S): HA 4.350 4.350 4.164 0.186 RESID 131 (S): CA 61.610 61.610 62.222 -0.612 RESID 131 (S): CB 62.670 62.670 63.028 -0.358 RESID 131 (S): H 8.147 8.147 8.146 0.001 RESID 132 (E): N 125.100 125.100 122.571 2.529 RESID 132 (E): HA 4.076 4.076 4.173 -0.097 RESID 132 (E): C 178.170 178.170 178.866 -0.696 RESID 132 (E): CA 58.250 58.250 58.971 -0.721 RESID 132 (E): CB 29.240 29.240 29.242 -0.002 RESID 132 (E): H 7.992 7.992 8.271 -0.279 RESID 133 (I): N 126.599 126.599 120.472 6.127 RESID 133 (I): HA 3.418 3.418 3.688 -0.270 RESID 133 (I): C 177.100 177.100 178.086 -0.986 RESID 133 (I): CA 66.950 66.950 64.548 2.402 RESID 133 (I): CB 38.390 38.390 36.979 1.411 RESID 133 (I): H 9.336 9.336 8.536 0.800 RESID 134 (A): N 120.800 120.800 122.321 -1.521 RESID 134 (A): HA 4.192 4.192 4.122 0.070 RESID 134 (A): C 180.640 180.640 179.833 0.807 RESID 134 (A): CA 55.400 55.400 55.572 -0.172 RESID 134 (A): CB 17.460 17.460 18.204 -0.744 RESID 134 (A): H 7.846 7.846 8.530 -0.684 RESID 135 (R): N 118.650 118.650 118.513 0.137 RESID 135 (R): HA 3.970 3.970 4.003 -0.033 RESID 135 (R): C 178.830 178.830 179.052 -0.222 RESID 135 (R): CA 59.460 59.460 59.944 -0.485 RESID 135 (R): CB 31.040 31.040 30.151 0.889 RESID 135 (R): H 7.906 7.906 8.521 -0.615 RESID 136 (T): N 117.218 117.218 116.733 0.485 RESID 136 (T): HA 3.688 3.688 4.090 -0.402 RESID 136 (T): C 176.190 176.190 176.616 -0.426 RESID 136 (T): CA 67.480 67.480 66.963 0.517 RESID 136 (T): CB 67.920 67.920 68.581 -0.661 RESID 136 (T): H 8.228 8.228 8.317 -0.089 RESID 137 (Y): N 121.070 121.070 121.022 0.048 RESID 137 (Y): HA 4.060 4.060 4.226 -0.166 RESID 137 (Y): C 178.380 178.380 177.513 0.867 RESID 137 (Y): CA 62.860 62.860 61.987 0.873 RESID 137 (Y): CB 37.870 37.870 38.124 -0.254 RESID 137 (Y): H 8.485 8.485 8.367 0.118 RESID 138 (L): N 119.140 119.140 117.906 1.234 RESID 138 (L): HA 4.030 4.030 4.149 -0.119 RESID 138 (L): CA 57.520 57.520 57.423 0.097 RESID 138 (L): CB 41.950 41.950 42.056 -0.106 RESID 138 (L): H 7.524 7.524 8.054 -0.530 RESID 139 (L): N 119.980 119.980 120.691 -0.711 RESID 139 (L): HA 3.967 3.967 4.046 -0.079 RESID 139 (L): CA 57.310 57.310 57.746 -0.436 RESID 139 (L): CB 41.490 41.490 41.665 -0.175 RESID 139 (L): H 7.608 7.608 8.532 -0.924 RESID 140 (K): N 118.940 118.940 116.071 2.869 RESID 140 (K): HA 3.691 3.691 4.341 -0.650 RESID 140 (K): CA 58.660 58.660 55.925 2.735 RESID 140 (K): CB 32.590 32.590 32.206 0.384 RESID 140 (K): H 7.858 7.858 7.715 0.143 RESID 141 (N): N 116.896 116.896 119.568 -2.672 RESID 141 (N): HA 4.551 4.551 4.616 -0.065 RESID 141 (N): CA 54.600 54.600 53.923 0.677 RESID 141 (N): CB 38.550 38.550 39.372 -0.822 RESID 141 (N): H 8.011 8.011 7.470 0.541 RESID 142 (D): N 120.270 120.270 122.477 -2.207 RESID 142 (D): HA 4.562 4.562 4.408 0.154 RESID 142 (D): CA 55.800 55.800 55.998 -0.198 RESID 142 (D): CB 40.920 40.920 41.321 -0.401 RESID 142 (D): H 8.012 8.012 8.769 -0.757 RESID 143 (L): N 120.828 120.828 111.896 8.932 RESID 143 (L): HA 4.290 4.290 4.742 -0.452 RESID 143 (L): CA 56.490 56.490 53.867 2.623 RESID 143 (L): CB 42.370 42.370 44.624 -2.254 RESID 143 (L): H 7.844 7.844 7.298 0.546 RESID 144 (V): N 119.340 119.340 117.357 1.983 RESID 144 (V): HA 3.958 3.958 4.467 -0.509 RESID 144 (V): CA 63.680 63.680 60.368 3.312 RESID 144 (V): CB 32.170 32.170 36.414 -4.244 RESID 144 (V): H 7.870 7.870 8.176 -0.306 RESID 145 (K): N 119.706 119.706 125.467 -5.761 RESID 145 (K): HA 4.219 4.219 4.053 0.166 RESID 145 (K): CA 57.090 57.090 59.045 -1.955 RESID 145 (K): CB 33.040 33.040 31.875 1.165 RESID 145 (K): H 8.029 8.029 8.791 -0.762 RESID 146 (A): N 123.501 123.501 121.814 1.687 RESID 146 (A): HA 4.238 4.238 4.147 0.091 RESID 146 (A): CA 53.170 53.170 54.050 -0.880 RESID 146 (A): CB 18.860 18.860 18.033 0.827 RESID 146 (A): H 8.113 8.113 8.134 -0.021 RESID 147 (R): N 119.440 119.440 116.483 2.957 RESID 147 (R): CA 56.950 56.950 57.669 -0.719 RESID 147 (R): CB 31.590 31.590 30.357 1.233 RESID 147 (R): H 8.148 8.148 7.758 0.390 RESID 148 (D): N 120.550 120.550 120.900 -0.350 RESID 148 (D): HA 4.560 4.560 4.484 0.076 RESID 148 (D): CA 54.780 54.780 54.875 -0.095 RESID 148 (D): CB 40.880 40.880 41.694 -0.814 RESID 148 (D): H 8.241 8.241 7.779 0.462 RESID 149 (L): N 121.270 121.270 123.701 -2.431 RESID 149 (L): HA 4.234 4.234 4.104 0.130 RESID 149 (L): CA 55.280 55.280 55.932 -0.652 RESID 149 (L): CB 42.004 42.004 41.288 0.716 RESID 149 (L): H 7.975 7.975 8.518 -0.543 RESID 150 (L): N 119.970 119.970 120.227 -0.257 RESID 150 (L): CA 55.500 55.500 53.745 1.755 RESID 150 (L): CB 42.430 42.430 45.142 -2.712 RESID 150 (L): H 7.882 7.882 7.631 0.251 RESID 151 (D): N 120.490 120.490 122.599 -2.109 RESID 151 (D): HA 4.221 4.221 4.384 -0.163 RESID 151 (D): CA 55.020 55.020 56.659 -1.639 RESID 151 (D): CB 41.400 41.400 40.892 0.508 RESID 151 (D): H 8.125 8.125 8.775 -0.650 RESID 152 (D): N 120.280 120.280 117.868 2.412 RESID 152 (D): HA 4.563 4.563 4.532 0.031 RESID 152 (D): CA 54.500 54.500 54.669 -0.169 RESID 152 (D): CB 41.050 41.050 41.219 -0.169 RESID 152 (D): H 8.178 8.178 8.282 -0.104 RESID 153 (L): N 121.736 121.736 120.478 1.258 RESID 153 (L): HA 4.241 4.241 4.242 -0.001 RESID 153 (L): CA 56.050 56.050 56.349 -0.299 RESID 153 (L): CB 42.040 42.040 42.669 -0.629 RESID 153 (L): H 8.126 8.126 7.491 0.635 RESID 155 (K): N 120.974 120.974 124.537 -3.563 RESID 155 (K): HA 4.309 4.309 4.113 0.196 RESID 155 (K): CA 56.100 56.100 58.020 -1.920 RESID 155 (K): CB 32.930 32.930 32.363 0.567 RESID 155 (K): H 7.969 7.969 8.880 -0.911 RESID 156 (T): N 114.520 114.520 112.000 2.520 RESID 156 (T): HA 4.290 4.290 4.094 0.196 RESID 156 (T): CA 62.300 62.300 62.111 0.189 RESID 156 (T): CB 69.670 69.670 68.318 1.352 RESID 156 (T): H 8.076 8.076 7.907 0.169 RESID 157 (L): N 120.050 120.050 120.180 -0.130 RESID 157 (L): HA 4.181 4.181 4.223 -0.042 RESID 157 (L): CA 56.820 56.820 56.982 -0.162 RESID 157 (L): CB 43.300 43.300 42.037 1.263 RESID 157 (L): H 8.304 8.304 7.999 0.305 RESID 158 (D): N 124.410 124.410 114.845 9.565 RESID 158 (D): HA 4.511 4.511 4.764 -0.253 RESID 158 (D): CA 54.680 54.680 53.157 1.522 RESID 158 (D): CB 40.695 40.695 42.948 -2.253 RESID 158 (D): H 7.975 7.975 7.713 0.262 RESID 159 (K): N 128.070 128.070 120.739 7.331 RESID 159 (K): HA 4.317 4.317 4.154 0.163 RESID 159 (K): CA 56.140 56.140 57.657 -1.517 RESID 159 (K): CB 32.780 32.780 32.791 -0.011 RESID 159 (K): H 7.965 7.965 8.502 -0.537 N HA C CA CB H RESID 3 (N): -1.144 -0.079 -0.465 1.877 2.052 -0.651 RESID 4 (N): -0.369 0.209 -1.363 -1.330 0.501 0.294 RESID 5 (H): -0.662 0.234 -1.456 -2.163 0.520 1.032 RESID 6 (E): 1.843 0.076 -0.803 -0.372 0.390 0.481 RESID 7 (I): -0.480 0.138 -0.858 -2.446 -0.784 0.335 RESID 8 (D): -0.873 -0.097 0.662 -0.269 -0.071 -0.000 RESID 9 (T): -1.837 0.086 -0.232 -1.518 -0.086 0.533 RESID 10 (I): 1.228 0.188 2.242 -1.991 0.419 -0.533 RESID 11 (L): -2.474 0.286 -0.217 -0.086 0.745 -0.146 RESID 12 (S): -0.309 -0.067 0.339 0.015 -0.751 -0.440 RESID 13 (T): -2.467 -0.095 0.217 -0.030 0.265 0.013 RESID 14 (L): -1.700 0.272 -1.299 -0.188 1.512 -1.023 RESID 15 (R): 3.234 -1.528 -0.365 0.104 -0.477 -0.097 RESID 16 (M): -1.893 -0.240 0.325 -0.266 -0.547 -0.692 RESID 17 (E): -2.001 -0.122 -0.595 -0.358 0.622 -0.570 RESID 18 (A): -0.254 -0.060 0.034 -1.017 1.376 -0.480 RESID 19 (D): 2.486 0.015 ----- 0.636 1.844 0.263 RESID 20 (P): ----- -0.535 0.714 -0.433 0.149 ----- RESID 21 (S): 0.326 -0.028 0.221 -0.047 -0.431 0.040 RESID 22 (L): -0.432 0.376 0.762 -0.925 1.323 0.449 RESID 23 (H): 2.371 0.051 ----- -0.267 0.931 0.172 RESID 24 (P): ----- -0.006 1.114 0.566 -0.062 ----- RESID 25 (L): -5.386 -0.431 -0.632 -0.546 -0.702 -0.670 RESID 26 (F): -3.669 -0.774 0.480 1.194 0.270 -1.214 RESID 27 (E): 0.267 -0.079 -0.308 -0.429 0.368 -0.741 RESID 28 (Q): -0.335 -0.591 -0.974 0.228 -1.968 -0.505 RESID 29 (F): -4.513 0.233 0.559 -4.917 -1.633 -0.099 RESID 30 (E): -4.355 -0.081 -0.679 -0.505 0.522 -1.421 RESID 31 (K): -0.888 0.072 -0.438 0.396 1.242 -0.086 RESID 32 (F): -3.301 0.440 0.418 -2.464 0.059 0.973 RESID 33 (Y): -2.029 0.081 0.449 0.385 0.243 -0.094 RESID 34 (E): 4.085 -0.007 1.618 1.465 -0.545 -0.028 RESID 35 (E): -2.021 -0.210 -1.610 0.553 -0.019 0.600 RESID 36 (K): -0.606 -0.704 -0.089 -0.937 2.294 -0.198 RESID 37 (L): -0.529 0.329 0.216 -1.433 0.956 -0.288 RESID 38 (W): -1.933 0.547 0.718 -0.620 2.014 -0.591 RESID 39 (F): 4.331 0.122 0.779 1.052 0.694 1.344 RESID 40 (Q): 4.251 -0.208 0.199 1.908 -1.498 0.764 RESID 41 (L): -3.134 0.294 0.086 -0.284 0.157 -0.085 RESID 42 (S): 0.159 0.139 -0.862 -1.025 -0.141 0.464 RESID 43 (E): 2.023 0.072 -1.714 0.957 0.708 -0.462 RESID 44 (S): 1.269 0.049 -0.260 1.513 0.004 -0.268 RESID 45 (L): 0.114 0.122 0.423 0.392 -1.472 0.328 RESID 46 (T): 2.622 0.038 -1.074 -0.078 0.397 0.478 RESID 47 (K): -3.403 0.072 0.431 -0.225 -0.006 -0.886 RESID 48 (F): -2.385 -0.107 0.364 1.348 1.211 0.053 RESID 49 (F): -1.545 -0.183 -2.467 2.378 -0.968 0.816 RESID 50 (D): -3.867 0.562 -1.429 -1.914 0.687 -0.501 RESID 51 (D): 3.636 0.011 1.922 0.121 1.864 -0.863 RESID 52 (A): 12.073 0.306 1.662 1.007 2.246 1.734 RESID 53 (K): -4.089 0.305 0.782 -0.909 0.782 1.426 RESID 54 (S): 2.712 -0.667 -0.118 -0.070 1.176 0.586 RESID 55 (T): -2.522 -0.379 ----- 1.271 -0.386 -0.368 RESID 56 (P): ----- 0.340 -1.421 -0.635 0.110 ----- RESID 57 (L): 1.607 0.032 -1.572 -2.250 3.829 0.738 RESID 58 (R): -2.463 -0.465 -1.514 3.358 1.408 -0.726 RESID 59 (L): -0.509 0.157 -0.080 0.214 0.001 1.191 RESID 60 (R): -1.163 0.240 1.268 -0.253 0.851 0.651 RESID 61 (L): 1.082 -0.133 1.593 0.519 0.678 0.926 RESID 62 (Y): 2.821 -0.151 -1.078 0.670 0.112 0.687 RESID 63 (D): 0.698 0.333 0.558 1.152 0.385 0.947 RESID 64 (N): -4.047 -0.049 -1.480 -0.062 -0.694 -0.211 RESID 65 (F): -4.271 0.237 -2.799 -2.463 1.390 0.031 RESID 66 (V): -3.105 0.036 -0.822 -0.110 -1.026 -0.771 RESID 67 (S): -5.579 1.375 -1.182 0.017 0.728 -0.103 RESID 68 (K): -2.648 0.093 0.774 -1.181 -1.283 -0.194 RESID 69 (F): -0.276 0.368 2.161 1.130 0.352 0.197 RESID 70 (Y): -1.765 -0.291 -4.232 0.500 -0.632 -0.141 RESID 71 (D): -4.862 -0.082 0.705 -2.954 -0.353 -0.713 RESID 72 (K): -0.549 -0.172 -1.213 -2.761 0.236 -0.177 RESID 73 (I): -0.606 -0.070 0.325 -0.042 -1.067 -0.523 RESID 74 (N): 2.993 -0.191 0.135 1.213 0.945 -0.168 RESID 75 (Q): -0.043 0.129 -1.009 0.449 0.341 0.104 RESID 76 (L): -0.483 -0.066 0.804 0.331 -1.000 -0.058 RESID 77 (S): 0.019 0.236 -3.076 0.772 -0.388 -0.163 RESID 78 (V): -1.808 -0.733 0.112 1.480 -0.151 -0.135 RESID 79 (V): -1.491 -0.311 -0.197 0.951 0.875 -0.196 RESID 80 (K): -2.218 -0.057 1.071 0.790 -0.328 -0.104 RESID 81 (Y): 2.626 -0.548 0.777 -2.858 -1.796 0.893 RESID 82 (L): 2.011 -0.561 0.216 0.365 -1.827 0.480 RESID 83 (L): -0.471 0.007 -0.808 -0.299 -1.352 0.291 RESID 84 (A): -0.339 0.318 0.432 -0.796 0.759 0.115 RESID 85 (S): 0.538 0.129 -2.923 -1.601 0.389 0.122 RESID 86 (L): -3.937 0.174 -0.154 -2.927 0.991 -0.529 RESID 87 (K): 2.972 -0.023 -2.710 1.188 0.638 -1.256 RESID 88 (D): -2.721 0.155 -2.453 -1.798 0.179 0.259 RESID 89 (S): -0.290 -0.038 2.200 -1.735 0.354 -0.175 RESID 90 (K): 8.416 0.122 -1.298 -2.160 2.740 1.089 RESID 91 (D): 1.741 0.027 -0.013 -2.433 -1.789 0.231 RESID 92 (F): 9.147 -0.406 ----- 2.889 -0.757 -0.098 RESID 93 (D): -2.082 -0.131 2.049 2.695 -2.357 -0.026 RESID 94 (E): 2.064 0.150 0.080 -0.130 0.168 -0.867 RESID 95 (S): 0.178 0.088 -1.229 1.187 -0.745 0.211 RESID 96 (L): -2.145 -0.079 -0.289 0.951 0.104 0.904 RESID 97 (K): -0.013 0.198 -0.335 -0.665 -0.482 -0.474 RESID 98 (Y): -1.447 -0.124 1.784 0.889 0.976 -0.492 RESID 99 (L): 2.118 -0.107 -1.205 1.092 0.397 0.143 RESID 100 (D): -1.565 0.076 1.962 -0.690 -0.055 0.168 RESID 101 (D): -0.164 -0.001 0.221 -0.294 -0.714 0.371 RESID 102 (L): 0.693 0.102 0.846 -0.526 -1.553 -0.388 RESID 103 (K): -0.301 -0.040 -0.911 0.767 0.153 -0.127 RESID 104 (A): -1.661 0.195 -0.350 0.071 -0.371 0.054 RESID 105 (Q): 1.210 0.005 1.158 0.228 -0.400 0.115 RESID 106 (F): 0.556 -0.007 -0.189 -1.063 -0.702 0.804 RESID 107 (Q): -0.533 0.053 0.890 -0.096 -0.188 0.092 RESID 108 (E): 2.922 -0.106 0.396 0.897 -0.706 0.232 RESID 109 (L): -0.983 0.019 1.078 0.402 -0.094 -0.132 RESID 110 (D): -0.837 0.312 0.111 -1.250 -0.544 -0.698 RESID 111 (S): 1.936 0.038 -0.266 0.094 -0.006 0.026 RESID 112 (K): 0.143 0.027 -1.030 -1.001 -0.023 -0.005 RESID 113 (K): 2.351 0.062 -0.224 0.412 -0.112 -0.067 RESID 114 (Q): 3.356 0.288 ----- -0.282 0.912 0.077 RESID 115 (R): 2.330 -0.161 ----- 1.481 -0.370 -0.274 RESID 116 (N): ----- 0.267 -0.965 -1.094 0.432 ----- RESID 117 (N): -3.154 0.290 1.218 -0.576 1.143 -0.389 RESID 118 (G): 6.695 ----- -1.683 -0.181 ----- 0.332 RESID 119 (S): -3.105 0.466 -2.410 -2.993 0.856 -0.172 RESID 120 (K): 3.599 0.184 ----- -2.551 0.476 0.175 RESID 121 (D): 3.199 -0.181 ----- 1.218 -0.644 -0.005 RESID 122 (H): ----- 0.489 -1.159 -0.541 -1.006 ----- RESID 123 (G): -5.016 ----- 0.668 1.552 ----- -0.342 RESID 124 (D): -0.672 0.149 -0.787 0.122 -0.631 0.895 RESID 125 (G): 3.459 ----- -1.190 0.147 ----- -0.362 RESID 126 (I): 5.571 -0.752 2.780 4.393 -0.485 0.855 RESID 127 (L): -3.678 0.223 1.858 0.064 0.014 -0.371 RESID 128 (L): -0.487 0.247 -2.104 -0.271 0.973 -0.273 RESID 129 (I): 2.524 -0.125 -0.200 1.167 0.645 0.689 RESID 130 (D): 0.129 0.222 1.819 0.140 -0.909 0.691 RESID 131 (S): 0.961 0.186 ----- -0.612 -0.358 0.001 RESID 132 (E): 2.529 -0.097 -0.696 -0.721 -0.002 -0.279 RESID 133 (I): 6.127 -0.270 -0.986 2.402 1.411 0.800 RESID 134 (A): -1.521 0.070 0.807 -0.172 -0.744 -0.684 RESID 135 (R): 0.137 -0.033 -0.222 -0.485 0.889 -0.615 RESID 136 (T): 0.485 -0.402 -0.426 0.517 -0.661 -0.089 RESID 137 (Y): 0.048 -0.166 0.867 0.873 -0.254 0.118 RESID 138 (L): 1.234 -0.119 ----- 0.097 -0.106 -0.530 RESID 139 (L): -0.711 -0.079 ----- -0.436 -0.175 -0.924 RESID 140 (K): 2.869 -0.650 ----- 2.735 0.384 0.143 RESID 141 (N): -2.672 -0.065 ----- 0.677 -0.822 0.541 RESID 142 (D): -2.207 0.154 ----- -0.198 -0.401 -0.757 RESID 143 (L): 8.932 -0.452 ----- 2.623 -2.254 0.546 RESID 144 (V): 1.983 -0.509 ----- 3.312 -4.244 -0.306 RESID 145 (K): -5.761 0.166 ----- -1.955 1.165 -0.762 RESID 146 (A): 1.687 0.091 ----- -0.880 0.827 -0.021 RESID 147 (R): 2.957 ----- ----- -0.719 1.233 0.390 RESID 148 (D): -0.350 0.076 ----- -0.095 -0.814 0.462 RESID 149 (L): -2.431 0.130 ----- -0.652 0.716 -0.543 RESID 150 (L): -0.257 ----- ----- 1.755 -2.712 0.251 RESID 151 (D): -2.109 -0.163 ----- -1.639 0.508 -0.650 RESID 152 (D): 2.412 0.031 ----- -0.169 -0.169 -0.104 RESID 153 (L): 1.258 -0.001 ----- -0.299 -0.629 0.635 RESID 155 (K): -3.563 0.196 ----- -1.920 0.567 -0.911 RESID 156 (T): 2.520 0.196 ----- 0.189 1.352 0.169 RESID 157 (L): -0.130 -0.042 ----- -0.162 1.263 0.305 RESID 158 (D): 9.565 -0.253 ----- 1.522 -2.253 0.262 RESID 159 (K): 7.331 0.163 ----- -1.517 -0.011 -0.537 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 152 Average Difference: -0.148 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 157 Average Difference: 0.003 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 127 Average Difference: 0.156 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 157 Average Difference: 0.076 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 154 Average Difference: -0.055 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 152 Average Difference: -0.003 +/- 0.568 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.896 -1.036 RESID 2 (F): HA 4.669 4.669 4.572 0.097 RESID 2 (F): C 175.375 175.375 176.803 -1.428 RESID 2 (F): CA 57.420 57.420 58.113 -0.693 RESID 2 (F): CB 39.560 39.560 39.321 0.239 RESID 2 (F): H 8.310 8.310 8.355 -0.045 RESID 3 (N): N 120.218 120.218 121.438 -1.220 RESID 3 (N): HA 4.660 4.660 4.578 0.082 RESID 3 (N): C 174.878 174.878 175.428 -0.550 RESID 3 (N): CA 53.830 53.830 52.575 1.255 RESID 3 (N): CB 39.494 39.494 38.240 1.254 RESID 3 (N): H 8.600 8.600 9.260 -0.660 RESID 4 (N): N 119.180 119.180 118.845 0.335 RESID 4 (N): HA 4.661 4.661 4.463 0.198 RESID 4 (N): C 175.395 175.395 176.498 -1.103 RESID 4 (N): CA 54.060 54.060 55.198 -1.138 RESID 4 (N): CB 38.590 38.590 38.607 -0.017 RESID 4 (N): H 8.509 8.509 8.028 0.481 RESID 5 (H): N 119.307 119.307 117.021 2.286 RESID 5 (H): HA 4.605 4.605 4.321 0.284 RESID 5 (H): C 176.254 176.254 177.642 -1.388 RESID 5 (H): CA 57.540 57.540 59.002 -1.462 RESID 5 (H): CB 29.730 29.730 28.917 0.813 RESID 5 (H): H 8.463 8.463 8.194 0.269 RESID 6 (E): N 121.109 121.109 120.057 1.052 RESID 6 (E): HA 4.203 4.203 4.120 0.083 RESID 6 (E): C 178.146 178.146 178.868 -0.722 RESID 6 (E): CA 58.250 58.250 58.877 -0.626 RESID 6 (E): CB 29.800 29.800 29.541 0.259 RESID 6 (E): H 8.416 8.416 7.326 1.090 RESID 7 (I): N 119.745 119.745 120.067 -0.322 RESID 7 (I): HA 3.883 3.883 3.795 0.088 RESID 7 (I): C 176.770 176.770 177.743 -0.973 RESID 7 (I): CA 62.600 62.600 63.610 -1.010 RESID 7 (I): CB 37.050 37.050 36.854 0.196 RESID 7 (I): H 8.218 8.218 7.154 1.064 RESID 8 (D): N 120.081 120.081 120.514 -0.433 RESID 8 (D): HA 4.333 4.333 4.267 0.066 RESID 8 (D): C 178.870 178.870 178.126 0.744 RESID 8 (D): CA 57.170 57.170 57.912 -0.742 RESID 8 (D): CB 40.700 40.700 40.648 0.052 RESID 8 (D): H 8.415 8.415 8.799 -0.384 RESID 9 (T): N 115.764 115.764 117.138 -1.374 RESID 9 (T): HA 4.035 4.035 3.999 0.036 RESID 9 (T): C 176.620 176.620 176.519 0.101 RESID 9 (T): CA 65.760 65.760 67.537 -1.777 RESID 9 (T): CB 68.760 68.760 68.815 -0.055 RESID 9 (T): H 8.026 8.026 7.468 0.558 RESID 10 (I): N 123.792 123.792 122.354 1.438 RESID 10 (I): HA 3.836 3.836 3.467 0.369 RESID 10 (I): C 179.750 179.750 177.119 2.631 RESID 10 (I): CA 63.730 63.730 65.835 -2.105 RESID 10 (I): CB 38.240 38.240 37.654 0.586 RESID 10 (I): H 7.977 7.977 8.360 -0.383 RESID 11 (L): N 117.855 117.855 120.194 -2.339 RESID 11 (L): HA 3.979 3.979 3.422 0.557 RESID 11 (L): C 178.950 178.950 179.146 -0.196 RESID 11 (L): CA 57.840 57.840 58.013 -0.173 RESID 11 (L): CB 41.360 41.360 40.181 1.179 RESID 11 (L): H 8.301 8.301 8.541 -0.240 RESID 12 (S): N 114.650 114.650 114.981 -0.331 RESID 12 (S): HA 3.935 3.935 4.045 -0.110 RESID 12 (S): C 176.870 176.870 176.784 0.086 RESID 12 (S): CA 62.000 62.000 62.401 -0.401 RESID 12 (S): CB 62.290 62.290 62.845 -0.555 RESID 12 (S): H 8.304 8.304 8.267 0.037 RESID 13 (T): N 117.362 117.362 120.016 -2.654 RESID 13 (T): HA 3.907 3.907 3.960 -0.053 RESID 13 (T): C 176.600 176.600 176.548 0.052 RESID 13 (T): CA 66.290 66.290 66.689 -0.398 RESID 13 (T): CB 68.950 68.950 68.830 0.120 RESID 13 (T): H 7.881 7.881 8.084 -0.203 RESID 14 (L): N 120.121 120.121 122.247 -2.126 RESID 14 (L): HA 4.216 4.216 4.220 -0.004 RESID 14 (L): C 177.610 177.610 178.761 -1.151 RESID 14 (L): CA 57.620 57.620 58.261 -0.641 RESID 14 (L): CB 41.830 41.830 41.283 0.547 RESID 14 (L): H 7.537 7.537 8.362 -0.825 RESID 15 (R): N 119.710 119.710 117.838 1.872 RESID 15 (R): HA 2.303 2.303 3.912 -1.609 RESID 15 (R): C 177.650 177.650 178.055 -0.405 RESID 15 (R): CA 59.050 59.050 59.003 0.047 RESID 15 (R): CB 29.780 29.780 30.212 -0.432 RESID 15 (R): H 8.026 8.026 7.962 0.064 RESID 16 (M): N 113.235 113.235 115.491 -2.256 RESID 16 (M): HA 4.083 4.083 4.298 -0.215 RESID 16 (M): C 177.880 177.880 177.507 0.373 RESID 16 (M): CA 57.670 57.670 57.947 -0.278 RESID 16 (M): CB 32.250 32.250 33.040 -0.790 RESID 16 (M): H 7.189 7.189 7.896 -0.707 RESID 17 (E): N 116.908 116.908 117.907 -0.999 RESID 17 (E): HA 4.289 4.289 4.409 -0.120 RESID 17 (E): C 176.330 176.330 176.841 -0.511 RESID 17 (E): CA 56.400 56.400 56.104 0.296 RESID 17 (E): CB 31.660 31.660 31.047 0.613 RESID 17 (E): H 7.148 7.148 7.733 -0.585 RESID 18 (A): N 122.694 122.694 124.564 -1.870 RESID 18 (A): HA 4.318 4.318 4.278 0.040 RESID 18 (A): C 176.850 176.850 177.339 -0.489 RESID 18 (A): CA 51.490 51.490 51.950 -0.460 RESID 18 (A): CB 21.132 21.132 19.621 1.511 RESID 18 (A): H 7.531 7.531 8.150 -0.619 RESID 19 (D): N 123.564 123.564 120.659 2.905 RESID 19 (D): HA 4.662 4.662 4.654 0.008 RESID 19 (D): CA 53.170 53.170 52.194 0.976 RESID 19 (D): CB 43.650 43.650 41.857 1.793 RESID 19 (D): H 8.728 8.728 8.476 0.252 RESID 20 (P): HA 2.507 2.507 3.098 -0.591 RESID 20 (P): C 178.873 178.873 178.107 0.766 RESID 20 (P): CA 64.314 64.314 64.657 -0.343 RESID 20 (P): CB 31.850 31.850 31.721 0.129 RESID 21 (S): N 115.315 115.315 114.855 0.460 RESID 21 (S): HA 4.132 4.132 4.176 -0.044 RESID 21 (S): C 176.140 176.140 175.649 0.491 RESID 21 (S): CA 61.561 61.561 61.361 0.200 RESID 21 (S): CB 62.602 62.602 62.939 -0.337 RESID 21 (S): H 8.673 8.673 8.691 -0.018 RESID 22 (L): N 118.660 118.660 118.934 -0.274 RESID 22 (L): HA 4.592 4.592 4.321 0.271 RESID 22 (L): C 178.530 178.530 178.173 0.357 RESID 22 (L): CA 54.410 54.410 56.005 -1.595 RESID 22 (L): CB 42.960 42.960 42.293 0.667 RESID 22 (L): H 8.408 8.408 7.714 0.694 RESID 23 (H): N 121.418 121.418 119.176 2.242 RESID 23 (H): HA 4.571 4.571 4.477 0.094 RESID 23 (H): CA 61.010 61.010 60.930 0.080 RESID 23 (H): CB 28.960 28.960 27.701 1.259 RESID 23 (H): H 7.945 7.945 7.742 0.203 RESID 24 (P): HA 4.360 4.360 4.456 -0.096 RESID 24 (P): C 179.200 179.200 178.409 0.791 RESID 24 (P): CA 66.250 66.250 65.874 0.376 RESID 24 (P): CB 31.370 31.370 31.555 -0.185 RESID 25 (L): N 114.512 114.512 117.474 -2.962 RESID 25 (L): HA 3.683 3.683 4.184 -0.501 RESID 25 (L): C 177.400 177.400 178.861 -1.461 RESID 25 (L): CA 57.151 57.151 57.295 -0.145 RESID 25 (L): CB 40.740 40.740 40.836 -0.096 RESID 25 (L): H 7.201 7.201 7.932 -0.731 RESID 26 (F): N 115.083 115.083 118.797 -3.714 RESID 26 (F): HA 3.379 3.379 4.093 -0.714 RESID 26 (F): C 178.470 178.470 178.267 0.203 RESID 26 (F): CA 62.290 62.290 60.010 2.280 RESID 26 (F): CB 38.503 38.503 37.895 0.608 RESID 26 (F): H 7.249 7.249 7.672 -0.423 RESID 27 (E): N 119.115 119.115 120.490 -1.375 RESID 27 (E): HA 4.000 4.000 3.939 0.061 RESID 27 (E): C 179.180 179.180 178.763 0.417 RESID 27 (E): CA 59.310 59.310 60.277 -0.967 RESID 27 (E): CB 29.160 29.160 29.206 -0.046 RESID 27 (E): H 7.303 7.303 7.954 -0.651 RESID 28 (Q): N 119.304 119.304 119.073 0.231 RESID 28 (Q): HA 3.273 3.273 3.893 -0.620 RESID 28 (Q): C 177.270 177.270 178.305 -1.035 RESID 28 (Q): CA 58.750 58.750 58.996 -0.246 RESID 28 (Q): CB 26.840 26.840 29.004 -2.164 RESID 28 (Q): H 7.099 7.099 7.622 -0.523 RESID 29 (F): N 117.236 117.236 121.218 -3.982 RESID 29 (F): HA 4.515 4.515 4.296 0.219 RESID 29 (F): C 177.500 177.500 177.101 0.399 RESID 29 (F): CA 56.550 56.550 61.464 -4.914 RESID 29 (F): CB 37.650 37.650 39.253 -1.603 RESID 29 (F): H 8.522 8.522 8.539 -0.017 RESID 30 (E): N 115.350 115.350 120.454 -5.104 RESID 30 (E): HA 3.832 3.832 3.918 -0.086 RESID 30 (E): C 177.860 177.860 178.640 -0.780 RESID 30 (E): CA 59.610 59.610 60.154 -0.544 RESID 30 (E): CB 30.210 30.210 29.791 0.419 RESID 30 (E): H 7.331 7.331 8.334 -1.003 RESID 31 (K): N 118.781 118.781 118.760 0.021 RESID 31 (K): HA 4.066 4.066 4.069 -0.003 RESID 31 (K): C 178.590 178.590 179.072 -0.482 RESID 31 (K): CA 58.790 58.790 58.581 0.209 RESID 31 (K): CB 32.670 32.670 31.475 1.195 RESID 31 (K): H 7.571 7.571 7.628 -0.057 RESID 32 (F): N 115.669 115.669 119.868 -4.199 RESID 32 (F): HA 4.549 4.549 4.257 0.292 RESID 32 (F): C 178.050 178.050 177.874 0.176 RESID 32 (F): CA 58.010 58.010 60.858 -2.848 RESID 32 (F): CB 38.170 38.170 38.366 -0.196 RESID 32 (F): H 8.930 8.930 8.360 0.570 RESID 33 (Y): N 118.327 118.327 120.640 -2.313 RESID 33 (Y): HA 3.809 3.809 4.126 -0.317 RESID 33 (Y): C 178.300 178.300 178.236 0.064 RESID 33 (Y): CA 61.920 61.920 62.153 -0.233 RESID 33 (Y): CB 38.700 38.700 38.584 0.117 RESID 33 (Y): H 8.079 8.079 8.377 -0.298 RESID 34 (E): N 121.381 121.381 119.068 2.313 RESID 34 (E): HA 3.822 3.822 3.538 0.284 RESID 34 (E): C 178.400 178.400 177.934 0.466 RESID 34 (E): CA 59.640 59.640 58.667 0.973 RESID 34 (E): CB 29.035 29.035 29.469 -0.434 RESID 34 (E): H 8.034 8.034 8.232 -0.198 RESID 35 (E): N 114.457 114.457 116.942 -2.485 RESID 35 (E): HA 4.099 4.099 4.252 -0.153 RESID 35 (E): C 174.250 174.250 175.581 -1.331 RESID 35 (E): CA 56.050 56.050 56.137 -0.087 RESID 35 (E): CB 30.290 30.290 29.824 0.466 RESID 35 (E): H 7.775 7.775 7.781 -0.006 RESID 36 (K): N 116.469 116.469 118.039 -1.570 RESID 36 (K): HA 1.932 1.932 2.678 -0.746 RESID 36 (K): C 174.800 174.800 174.680 0.120 RESID 36 (K): CA 55.810 55.810 56.850 -1.040 RESID 36 (K): CB 32.640 32.640 30.005 2.635 RESID 36 (K): H 7.211 7.211 7.530 -0.319 RESID 37 (L): N 120.632 120.632 119.998 0.634 RESID 37 (L): HA 4.378 4.378 4.436 -0.058 RESID 37 (L): C 177.040 177.040 177.030 0.010 RESID 37 (L): CA 51.720 51.720 52.827 -1.107 RESID 37 (L): CB 39.610 39.610 40.773 -1.163 RESID 37 (L): H 7.888 7.888 8.331 -0.443 RESID 38 (W): N 120.793 120.793 121.296 -0.503 RESID 38 (W): HA 4.300 4.300 3.860 0.440 RESID 38 (W): C 178.610 178.610 177.747 0.863 RESID 38 (W): CA 59.180 59.180 59.943 -0.763 RESID 38 (W): CB 30.350 30.350 28.788 1.562 RESID 38 (W): H 6.682 6.682 6.968 -0.286 RESID 39 (F): N 120.261 120.261 115.974 4.287 RESID 39 (F): HA 4.346 4.346 4.371 -0.025 RESID 39 (F): C 178.660 178.660 177.656 1.004 RESID 39 (F): CA 61.920 61.920 60.600 1.320 RESID 39 (F): CB 38.090 38.090 37.964 0.126 RESID 39 (F): H 8.994 8.994 7.783 1.211 RESID 40 (Q): N 122.518 122.518 119.096 3.422 RESID 40 (Q): HA 3.660 3.660 3.896 -0.236 RESID 40 (Q): C 178.620 178.620 178.160 0.460 RESID 40 (Q): CA 59.880 59.880 58.097 1.783 RESID 40 (Q): CB 25.511 25.511 27.934 -2.423 RESID 40 (Q): H 8.455 8.455 7.669 0.786 RESID 41 (L): N 119.549 119.549 122.858 -3.309 RESID 41 (L): HA 4.354 4.354 4.265 0.089 RESID 41 (L): C 178.570 178.570 178.484 0.086 RESID 41 (L): CA 58.200 58.200 58.468 -0.268 RESID 41 (L): CB 41.620 41.620 41.833 -0.213 RESID 41 (L): H 8.560 8.560 8.533 0.027 RESID 42 (S): N 115.395 115.395 115.616 -0.221 RESID 42 (S): HA 4.554 4.554 4.461 0.093 RESID 42 (S): C 176.160 176.160 177.004 -0.844 RESID 42 (S): CA 61.680 61.680 62.809 -1.129 RESID 42 (S): CB 62.800 62.800 63.163 -0.364 RESID 42 (S): H 8.538 8.538 8.408 0.130 RESID 43 (E): N 124.101 124.101 122.286 1.815 RESID 43 (E): HA 4.152 4.152 4.097 0.055 RESID 43 (E): C 177.360 177.360 178.645 -1.285 RESID 43 (E): CA 60.190 60.190 59.613 0.577 RESID 43 (E): CB 29.750 29.750 28.997 0.753 RESID 43 (E): H 7.823 7.823 8.263 -0.440 RESID 44 (S): N 118.030 118.030 117.767 0.263 RESID 44 (S): HA 4.373 4.373 4.369 0.004 RESID 44 (S): C 176.600 176.600 176.870 -0.270 RESID 44 (S): CA 63.680 63.680 62.769 0.911 RESID 44 (S): CB 63.200 63.200 63.271 -0.071 RESID 44 (S): H 8.275 8.275 8.407 -0.132 RESID 45 (L): N 122.600 122.600 122.464 0.136 RESID 45 (L): HA 4.005 4.005 4.273 -0.268 RESID 45 (L): C 178.640 178.640 178.473 0.167 RESID 45 (L): CA 58.240 58.240 57.656 0.584 RESID 45 (L): CB 40.420 40.420 41.934 -1.514 RESID 45 (L): H 8.931 8.931 8.733 0.198 RESID 46 (T): N 119.400 119.400 117.525 1.875 RESID 46 (T): HA 4.269 4.269 4.328 -0.059 RESID 46 (T): C 175.550 175.550 176.664 -1.114 RESID 46 (T): CA 67.630 67.630 67.916 -0.286 RESID 46 (T): CB 69.180 69.180 68.827 0.353 RESID 46 (T): H 8.965 8.965 8.644 0.321 RESID 47 (K): N 119.092 119.092 122.299 -3.207 RESID 47 (K): HA 4.148 4.148 4.124 0.024 RESID 47 (K): C 179.140 179.140 179.033 0.107 RESID 47 (K): CA 59.600 59.600 59.606 -0.006 RESID 47 (K): CB 32.380 32.380 32.443 -0.063 RESID 47 (K): H 7.570 7.570 8.412 -0.842 RESID 48 (F): N 118.804 118.804 121.227 -2.423 RESID 48 (F): HA 3.895 3.895 4.047 -0.152 RESID 48 (F): C 177.500 177.500 176.897 0.603 RESID 48 (F): CA 62.250 62.250 60.929 1.321 RESID 48 (F): CB 40.060 40.060 39.042 1.018 RESID 48 (F): H 8.078 8.078 8.456 -0.378 RESID 49 (F): N 118.774 118.774 120.660 -1.886 RESID 49 (F): HA 3.800 3.800 4.061 -0.261 RESID 49 (F): C 174.500 174.500 177.010 -2.510 RESID 49 (F): CA 63.160 63.160 61.185 1.975 RESID 49 (F): CB 38.850 38.850 39.165 -0.315 RESID 49 (F): H 9.302 9.302 8.656 0.646 RESID 50 (D): N 115.369 115.369 119.063 -3.694 RESID 50 (D): HA 4.754 4.754 4.168 0.586 RESID 50 (D): C 176.390 176.390 176.503 -0.113 RESID 50 (D): CA 54.540 54.540 55.671 -1.131 RESID 50 (D): CB 41.590 41.590 41.202 0.388 RESID 50 (D): H 7.704 7.704 8.163 -0.459 RESID 51 (D): N 122.112 122.112 118.231 3.881 RESID 51 (D): HA 4.495 4.495 4.484 0.011 RESID 51 (D): C 178.340 178.340 175.869 2.471 RESID 51 (D): CA 54.170 54.170 53.975 0.195 RESID 51 (D): CB 42.800 42.800 43.012 -0.212 RESID 51 (D): H 7.152 7.152 7.363 -0.211 RESID 52 (A): N 132.490 132.490 123.176 9.314 RESID 52 (A): HA 3.983 3.983 4.528 -0.545 RESID 52 (A): C 180.230 180.230 179.539 0.691 RESID 52 (A): CA 55.320 55.320 52.943 2.377 RESID 52 (A): CB 18.849 18.849 20.305 -1.456 RESID 52 (A): H 9.237 9.237 8.462 0.775 RESID 53 (K): N 115.706 115.706 120.233 -4.527 RESID 53 (K): HA 4.198 4.198 3.986 0.212 RESID 53 (K): C 178.610 178.610 177.298 1.312 RESID 53 (K): CA 57.516 57.516 58.297 -0.781 RESID 53 (K): CB 32.541 32.541 32.063 0.478 RESID 53 (K): H 9.529 9.529 8.914 0.615 RESID 54 (S): N 113.307 113.307 109.630 3.677 RESID 54 (S): HA 3.820 3.820 4.631 -0.811 RESID 54 (S): C 175.130 175.130 175.792 -0.662 RESID 54 (S): CA 58.380 58.380 57.878 0.502 RESID 54 (S): CB 63.740 63.740 62.969 0.771 RESID 54 (S): H 8.475 8.475 7.833 0.642 RESID 55 (T): N 117.143 117.143 119.273 -2.130 RESID 55 (T): HA 3.570 3.570 4.049 -0.479 RESID 55 (T): CA 70.110 70.110 67.891 2.219 RESID 55 (T): CB 66.730 66.730 67.040 -0.310 RESID 55 (T): H 7.345 7.345 7.806 -0.461 RESID 56 (P): HA 4.685 4.685 4.607 0.078 RESID 56 (P): C 177.270 177.270 178.781 -1.511 RESID 56 (P): CA 65.560 65.560 64.761 0.799 RESID 56 (P): CB 31.554 31.554 31.758 -0.204 RESID 57 (L): N 116.602 116.602 121.118 -4.516 RESID 57 (L): HA 4.528 4.528 4.120 0.408 RESID 57 (L): C 176.870 176.870 178.972 -2.102 RESID 57 (L): CA 54.527 54.527 58.098 -3.571 RESID 57 (L): CB 44.870 44.870 41.776 3.094 RESID 57 (L): H 8.410 8.410 7.814 0.596 RESID 58 (R): N 117.730 117.730 118.665 -0.935 RESID 58 (R): HA 3.816 3.816 4.300 -0.484 RESID 58 (R): C 176.710 176.710 178.386 -1.676 RESID 58 (R): CA 62.480 62.480 58.927 3.553 RESID 58 (R): CB 30.985 30.985 29.642 1.343 RESID 58 (R): H 7.307 7.307 7.981 -0.674 RESID 59 (L): N 119.360 119.360 121.266 -1.906 RESID 59 (L): HA 4.217 4.217 4.249 -0.032 RESID 59 (L): C 178.830 178.830 178.849 -0.019 RESID 59 (L): CA 58.230 58.230 57.804 0.425 RESID 59 (L): CB 41.360 41.360 42.020 -0.660 RESID 59 (L): H 8.927 8.927 8.284 0.643 RESID 60 (R): N 117.051 117.051 117.954 -0.903 RESID 60 (R): HA 4.271 4.271 4.073 0.198 RESID 60 (R): C 179.900 179.900 178.753 1.147 RESID 60 (R): CA 59.480 59.480 59.547 -0.067 RESID 60 (R): CB 30.650 30.650 29.879 0.771 RESID 60 (R): H 8.298 8.298 7.772 0.526 RESID 61 (L): N 121.560 121.560 119.850 1.710 RESID 61 (L): HA 3.980 3.980 4.350 -0.370 RESID 61 (L): C 180.120 180.120 178.709 1.411 RESID 61 (L): CA 58.330 58.330 57.012 1.318 RESID 61 (L): CB 41.640 41.640 41.670 -0.031 RESID 61 (L): H 8.416 8.416 7.662 0.754 RESID 62 (Y): N 123.523 123.523 121.234 2.289 RESID 62 (Y): HA 3.949 3.949 4.098 -0.149 RESID 62 (Y): C 176.620 176.620 177.726 -1.106 RESID 62 (Y): CA 62.940 62.940 62.127 0.813 RESID 62 (Y): CB 38.540 38.540 38.431 0.109 RESID 62 (Y): H 9.475 9.475 8.105 1.370 RESID 63 (D): N 118.115 118.115 118.425 -0.310 RESID 63 (D): HA 4.371 4.371 4.263 0.108 RESID 63 (D): C 178.850 178.850 178.066 0.784 RESID 63 (D): CA 57.250 57.250 57.255 -0.005 RESID 63 (D): CB 41.830 41.830 41.490 0.340 RESID 63 (D): H 9.316 9.316 8.307 1.009 RESID 64 (N): N 112.269 112.269 114.401 -2.132 RESID 64 (N): HA 4.740 4.740 4.843 -0.103 RESID 64 (N): C 173.600 173.600 173.935 -0.335 RESID 64 (N): CA 54.390 54.390 52.900 1.490 RESID 64 (N): CB 40.582 40.582 39.736 0.846 RESID 64 (N): H 8.247 8.247 8.059 0.188 RESID 65 (F): N 117.496 117.496 117.674 -0.178 RESID 65 (F): HA 4.951 4.951 4.830 0.121 RESID 65 (F): C 173.620 173.620 176.295 -2.675 RESID 65 (F): CA 58.411 58.411 59.528 -1.117 RESID 65 (F): CB 41.930 41.930 41.266 0.664 RESID 65 (F): H 7.862 7.862 7.967 -0.105 RESID 66 (V): N 117.620 117.620 121.212 -3.592 RESID 66 (V): HA 2.413 2.413 2.557 -0.144 RESID 66 (V): C 176.390 176.390 176.816 -0.426 RESID 66 (V): CA 65.490 65.490 66.150 -0.660 RESID 66 (V): CB 30.340 30.340 31.407 -1.067 RESID 66 (V): H 7.831 7.831 8.773 -0.942 RESID 67 (S): N 110.222 110.222 114.199 -3.977 RESID 67 (S): HA 3.415 3.415 4.028 -0.613 RESID 67 (S): C 174.940 174.940 175.807 -0.867 RESID 67 (S): CA 60.310 60.310 60.700 -0.390 RESID 67 (S): CB 62.740 62.740 62.490 0.250 RESID 67 (S): H 7.379 7.379 7.683 -0.304 RESID 68 (K): N 118.440 118.440 119.441 -1.001 RESID 68 (K): HA 4.138 4.138 4.286 -0.148 RESID 68 (K): C 177.590 177.590 177.200 0.390 RESID 68 (K): CA 56.777 56.777 57.349 -0.572 RESID 68 (K): CB 31.650 31.650 33.034 -1.384 RESID 68 (K): H 7.125 7.125 7.781 -0.656 RESID 69 (F): N 113.589 113.589 112.662 0.927 RESID 69 (F): HA 4.838 4.838 4.622 0.216 RESID 69 (F): C 175.910 175.910 175.501 0.409 RESID 69 (F): CA 56.180 56.180 55.968 0.212 RESID 69 (F): CB 37.750 37.750 38.555 -0.805 RESID 69 (F): H 7.276 7.276 7.240 0.036 RESID 70 (Y): N 120.233 120.233 120.185 0.048 RESID 70 (Y): HA 3.890 3.890 3.820 0.070 RESID 70 (Y): C 173.710 173.710 176.828 -3.118 RESID 70 (Y): CA 60.020 60.020 61.622 -1.602 RESID 70 (Y): CB 37.590 37.590 37.019 0.571 RESID 70 (Y): H 7.055 7.055 7.852 -0.797 RESID 71 (D): N 115.241 115.241 118.558 -3.317 RESID 71 (D): HA 4.046 4.046 4.408 -0.362 RESID 71 (D): C 176.500 176.500 177.178 -0.678 RESID 71 (D): CA 53.490 53.490 55.859 -2.369 RESID 71 (D): CB 39.930 39.930 40.299 -0.369 RESID 71 (D): H 8.193 8.193 7.659 0.534 RESID 72 (K): N 117.453 117.453 117.464 -0.011 RESID 72 (K): HA 3.965 3.965 4.234 -0.269 RESID 72 (K): C 175.720 175.720 176.605 -0.885 RESID 72 (K): CA 54.580 54.580 56.767 -2.187 RESID 72 (K): CB 32.880 32.880 32.610 0.270 RESID 72 (K): H 7.737 7.737 7.891 -0.154 RESID 73 (I): N 112.683 112.683 113.790 -1.107 RESID 73 (I): HA 4.490 4.490 4.559 -0.069 RESID 73 (I): C 174.170 174.170 174.223 -0.053 RESID 73 (I): CA 58.390 58.390 58.778 -0.388 RESID 73 (I): CB 40.700 40.700 41.227 -0.527 RESID 73 (I): H 6.776 6.776 7.629 -0.853 RESID 74 (N): N 122.212 122.212 119.269 2.943 RESID 74 (N): HA 4.379 4.379 4.621 -0.242 RESID 74 (N): C 176.870 176.870 176.756 0.114 RESID 74 (N): CA 55.140 55.140 53.603 1.537 RESID 74 (N): CB 39.900 39.900 39.286 0.614 RESID 74 (N): H 8.615 8.615 8.781 -0.166 RESID 75 (Q): N 125.170 125.170 124.466 0.704 RESID 75 (Q): HA 4.178 4.178 3.933 0.245 RESID 75 (Q): C 176.850 176.850 177.621 -0.771 RESID 75 (Q): CA 59.660 59.660 58.874 0.786 RESID 75 (Q): CB 29.240 29.240 28.030 1.210 RESID 75 (Q): H 9.034 9.034 8.777 0.257 RESID 76 (L): N 117.920 117.920 118.816 -0.896 RESID 76 (L): HA 3.965 3.965 3.978 -0.013 RESID 76 (L): C 179.680 179.680 178.372 1.308 RESID 76 (L): CA 57.470 57.470 57.021 0.449 RESID 76 (L): CB 40.460 40.460 41.505 -1.045 RESID 76 (L): H 8.090 8.090 7.966 0.124 RESID 77 (S): N 116.225 116.225 115.952 0.273 RESID 77 (S): HA 3.922 3.922 3.769 0.153 RESID 77 (S): C 172.930 172.930 175.885 -2.955 RESID 77 (S): CA 62.290 62.290 61.592 0.699 RESID 77 (S): CB 62.500 62.500 62.937 -0.437 RESID 77 (S): H 7.510 7.510 7.611 -0.101 RESID 78 (V): N 117.910 117.910 118.247 -0.337 RESID 78 (V): HA 3.144 3.144 3.569 -0.425 RESID 78 (V): C 177.380 177.380 177.271 0.109 RESID 78 (V): CA 67.540 67.540 65.896 1.644 RESID 78 (V): CB 31.660 31.660 31.692 -0.032 RESID 78 (V): H 7.315 7.315 7.496 -0.181 RESID 79 (V): N 115.795 115.795 116.363 -0.568 RESID 79 (V): HA 3.296 3.296 3.607 -0.311 RESID 79 (V): C 177.190 177.190 177.519 -0.329 RESID 79 (V): CA 67.010 67.010 65.979 1.031 RESID 79 (V): CB 31.760 31.760 31.179 0.581 RESID 79 (V): H 7.571 7.571 7.548 0.023 RESID 80 (K): N 119.090 119.090 121.211 -2.121 RESID 80 (K): HA 3.770 3.770 3.804 -0.034 RESID 80 (K): C 180.080 180.080 179.214 0.866 RESID 80 (K): CA 60.410 60.410 59.541 0.869 RESID 80 (K): CB 31.495 31.495 31.582 -0.087 RESID 80 (K): H 7.762 7.762 7.673 0.089 RESID 81 (Y): N 120.664 120.664 118.044 2.620 RESID 81 (Y): HA 3.760 3.760 4.521 -0.761 RESID 81 (Y): C 178.834 178.834 178.467 0.367 RESID 81 (Y): CA 57.120 57.120 59.477 -2.357 RESID 81 (Y): CB 35.720 35.720 37.549 -1.829 RESID 81 (Y): H 8.320 8.320 7.448 0.872 RESID 82 (L): N 122.470 122.470 121.874 0.596 RESID 82 (L): HA 3.246 3.246 4.205 -0.959 RESID 82 (L): C 178.815 178.815 178.879 -0.064 RESID 82 (L): CA 57.860 57.860 57.343 0.517 RESID 82 (L): CB 39.270 39.270 41.526 -2.256 RESID 82 (L): H 7.958 7.958 7.736 0.222 RESID 83 (L): N 119.300 119.300 120.000 -0.700 RESID 83 (L): HA 3.709 3.709 3.784 -0.075 RESID 83 (L): C 177.820 177.820 178.663 -0.843 RESID 83 (L): CA 58.710 58.710 58.697 0.014 RESID 83 (L): CB 39.710 39.710 41.356 -1.646 RESID 83 (L): H 8.892 8.892 8.729 0.163 RESID 84 (A): N 119.895 119.895 120.065 -0.170 RESID 84 (A): HA 4.248 4.248 3.984 0.264 RESID 84 (A): C 180.330 180.330 179.959 0.371 RESID 84 (A): CA 54.730 54.730 55.496 -0.766 RESID 84 (A): CB 18.810 18.810 18.287 0.523 RESID 84 (A): H 8.169 8.169 8.087 0.082 RESID 85 (S): N 115.940 115.940 115.399 0.541 RESID 85 (S): HA 4.343 4.343 4.389 -0.046 RESID 85 (S): C 173.900 173.900 176.538 -2.638 RESID 85 (S): CA 60.480 60.480 61.421 -0.941 RESID 85 (S): CB 63.200 63.200 63.280 -0.080 RESID 85 (S): H 7.820 7.820 7.881 -0.061 RESID 86 (L): N 118.282 118.282 123.571 -5.289 RESID 86 (L): HA 4.225 4.225 4.189 0.036 RESID 86 (L): C 178.170 178.170 177.226 0.944 RESID 86 (L): CA 54.610 54.610 56.432 -1.822 RESID 86 (L): CB 42.156 42.156 41.825 0.331 RESID 86 (L): H 7.568 7.568 8.294 -0.726 RESID 87 (K): N 121.521 121.521 116.939 4.582 RESID 87 (K): HA 4.028 4.028 4.122 -0.094 RESID 87 (K): C 176.880 176.880 178.144 -1.264 RESID 87 (K): CA 59.176 59.176 57.898 1.278 RESID 87 (K): CB 32.259 32.259 32.292 -0.034 RESID 87 (K): H 7.125 7.125 8.071 -0.946 RESID 88 (D): N 117.605 117.605 118.746 -1.141 RESID 88 (D): HA 4.668 4.668 4.546 0.122 RESID 88 (D): C 175.600 175.600 176.486 -0.886 RESID 88 (D): CA 54.600 54.600 55.662 -1.062 RESID 88 (D): CB 40.867 40.867 41.538 -0.671 RESID 88 (D): H 8.358 8.358 7.999 0.359 RESID 89 (S): N 113.811 113.811 116.643 -2.832 RESID 89 (S): HA 4.237 4.237 4.274 -0.037 RESID 89 (S): C 176.040 176.040 174.784 1.256 RESID 89 (S): CA 58.260 58.260 59.939 -1.679 RESID 89 (S): CB 63.831 63.831 63.716 0.115 RESID 89 (S): H 7.561 7.561 7.717 -0.156 RESID 90 (K): N 125.490 125.490 125.170 0.320 RESID 90 (K): HA 4.105 4.105 4.078 0.027 RESID 90 (K): C 175.110 175.110 175.012 0.098 RESID 90 (K): CA 55.080 55.080 56.332 -1.252 RESID 90 (K): CB 32.142 32.142 31.010 1.132 RESID 90 (K): H 8.723 8.723 8.502 0.221 RESID 91 (D): N 120.393 120.393 119.009 1.384 RESID 91 (D): HA 4.651 4.651 4.546 0.105 RESID 91 (D): C 176.100 176.100 174.731 1.369 RESID 91 (D): CA 52.200 52.200 53.164 -0.964 RESID 91 (D): CB 40.700 40.700 43.019 -2.319 RESID 91 (D): H 7.924 7.924 7.543 0.381 RESID 92 (F): N 122.620 122.620 117.178 5.442 RESID 92 (F): HA 4.364 4.364 4.708 -0.344 RESID 92 (F): CA 60.200 60.200 57.283 2.917 RESID 92 (F): CB 39.800 39.800 40.467 -0.667 RESID 92 (F): H 7.823 7.823 8.501 -0.678 RESID 93 (D): N 117.970 117.970 119.703 -1.733 RESID 93 (D): HA 4.471 4.471 4.829 -0.358 RESID 93 (D): C 179.160 179.160 177.336 1.824 RESID 93 (D): CA 57.860 57.860 55.174 2.686 RESID 93 (D): CB 40.310 40.310 42.997 -2.687 RESID 93 (D): H 8.309 8.309 8.862 -0.553 RESID 94 (E): N 123.150 123.150 120.956 2.194 RESID 94 (E): HA 4.136 4.136 4.024 0.112 RESID 94 (E): C 178.700 178.700 178.568 0.132 RESID 94 (E): CA 59.340 59.340 60.018 -0.678 RESID 94 (E): CB 29.860 29.860 29.598 0.262 RESID 94 (E): H 7.884 7.884 9.195 -1.311 RESID 95 (S): N 115.910 115.910 114.850 1.060 RESID 95 (S): HA 4.326 4.326 4.006 0.320 RESID 95 (S): C 175.360 175.360 175.979 -0.619 RESID 95 (S): CA 62.500 62.500 61.773 0.728 RESID 95 (S): CB 62.230 62.230 62.518 -0.288 RESID 95 (S): H 8.181 8.181 8.210 -0.029 RESID 96 (L): N 119.630 119.630 123.930 -4.300 RESID 96 (L): HA 3.900 3.900 4.020 -0.120 RESID 96 (L): C 178.170 178.170 178.460 -0.290 RESID 96 (L): CA 58.330 58.330 57.724 0.606 RESID 96 (L): CB 41.550 41.550 41.396 0.154 RESID 96 (L): H 8.238 8.238 8.115 0.123 RESID 97 (K): N 120.131 120.131 118.800 1.331 RESID 97 (K): HA 4.063 4.063 3.965 0.098 RESID 97 (K): C 178.800 178.800 179.256 -0.456 RESID 97 (K): CA 59.460 59.460 60.259 -0.799 RESID 97 (K): CB 31.660 31.660 32.557 -0.897 RESID 97 (K): H 7.585 7.585 8.262 -0.677 RESID 98 (Y): N 117.727 117.727 119.155 -1.428 RESID 98 (Y): HA 4.060 4.060 4.213 -0.153 RESID 98 (Y): C 179.900 179.900 178.140 1.760 RESID 98 (Y): CA 63.130 63.130 61.528 1.602 RESID 98 (Y): CB 39.240 39.240 38.257 0.983 RESID 98 (Y): H 8.034 8.034 8.820 -0.786 RESID 99 (L): N 120.667 120.667 118.913 1.754 RESID 99 (L): HA 3.908 3.908 4.139 -0.231 RESID 99 (L): C 177.440 177.440 179.237 -1.797 RESID 99 (L): CA 58.560 58.560 56.727 1.833 RESID 99 (L): CB 42.040 42.040 40.803 1.237 RESID 99 (L): H 8.224 8.224 7.993 0.231 RESID 100 (D): N 119.480 119.480 122.074 -2.594 RESID 100 (D): HA 4.330 4.330 4.295 0.035 RESID 100 (D): C 179.770 179.770 177.678 2.092 RESID 100 (D): CA 57.530 57.530 58.291 -0.761 RESID 100 (D): CB 40.844 40.844 40.926 -0.082 RESID 100 (D): H 8.606 8.606 8.552 0.054 RESID 101 (D): N 120.060 120.060 120.188 -0.128 RESID 101 (D): HA 4.365 4.365 4.354 0.011 RESID 101 (D): C 178.410 178.410 178.276 0.134 RESID 101 (D): CA 57.020 57.020 57.220 -0.200 RESID 101 (D): CB 40.340 40.340 41.015 -0.675 RESID 101 (D): H 8.459 8.459 8.123 0.336 RESID 102 (L): N 121.600 121.600 120.964 0.636 RESID 102 (L): HA 3.897 3.897 3.895 0.002 RESID 102 (L): C 178.890 178.890 178.323 0.567 RESID 102 (L): CA 57.238 57.238 57.871 -0.633 RESID 102 (L): CB 39.830 39.830 41.491 -1.661 RESID 102 (L): H 7.698 7.698 8.258 -0.560 RESID 103 (K): N 119.150 119.150 119.788 -0.638 RESID 103 (K): HA 3.601 3.601 4.016 -0.415 RESID 103 (K): C 177.630 177.630 178.684 -1.054 RESID 103 (K): CA 60.630 60.630 59.740 0.890 RESID 103 (K): CB 32.340 32.340 32.383 -0.043 RESID 103 (K): H 8.128 8.128 8.372 -0.244 RESID 104 (A): N 119.949 119.949 121.453 -1.504 RESID 104 (A): HA 4.211 4.211 3.932 0.279 RESID 104 (A): C 179.710 179.710 179.741 -0.031 RESID 104 (A): CA 55.120 55.120 55.223 -0.103 RESID 104 (A): CB 17.844 17.844 18.208 -0.364 RESID 104 (A): H 8.119 8.119 8.095 0.024 RESID 105 (Q): N 119.420 119.420 118.334 1.086 RESID 105 (Q): HA 4.079 4.079 3.979 0.100 RESID 105 (Q): C 179.850 179.850 178.622 1.228 RESID 105 (Q): CA 58.910 58.910 58.467 0.443 RESID 105 (Q): CB 27.850 27.850 28.189 -0.339 RESID 105 (Q): H 8.023 8.023 7.620 0.403 RESID 106 (F): N 119.920 119.920 117.945 1.975 RESID 106 (F): HA 4.340 4.340 4.372 -0.032 RESID 106 (F): C 178.010 178.010 178.061 -0.051 RESID 106 (F): CA 57.330 57.330 60.030 -2.700 RESID 106 (F): CB 37.200 37.200 38.139 -0.939 RESID 106 (F): H 8.541 8.541 7.840 0.701 RESID 107 (Q): N 118.943 118.943 119.352 -0.409 RESID 107 (Q): HA 4.094 4.094 4.147 -0.053 RESID 107 (Q): C 179.370 179.370 177.865 1.505 RESID 107 (Q): CA 59.270 59.270 58.383 0.887 RESID 107 (Q): CB 28.490 28.490 28.198 0.292 RESID 107 (Q): H 8.753 8.753 8.209 0.544 RESID 108 (E): N 121.230 121.230 118.679 2.551 RESID 108 (E): HA 4.141 4.141 4.179 -0.038 RESID 108 (E): C 179.460 179.460 179.031 0.429 RESID 108 (E): CA 59.100 59.100 58.797 0.302 RESID 108 (E): CB 29.220 29.220 29.960 -0.740 RESID 108 (E): H 8.183 8.183 8.169 0.014 RESID 109 (L): N 120.196 120.196 119.504 0.692 RESID 109 (L): HA 4.087 4.087 4.242 -0.155 RESID 109 (L): C 179.600 179.600 178.986 0.614 RESID 109 (L): CA 58.010 58.010 56.862 1.148 RESID 109 (L): CB 41.660 41.660 41.451 0.209 RESID 109 (L): H 7.988 7.988 8.316 -0.328 RESID 110 (D): N 119.355 119.355 120.196 -0.841 RESID 110 (D): HA 4.594 4.594 4.296 0.298 RESID 110 (D): C 178.110 178.110 177.895 0.215 RESID 110 (D): CA 56.360 56.360 57.218 -0.857 RESID 110 (D): CB 40.220 40.220 40.628 -0.408 RESID 110 (D): H 7.962 7.962 8.030 -0.068 RESID 111 (S): N 115.990 115.990 115.558 0.432 RESID 111 (S): HA 4.345 4.345 4.083 0.262 RESID 111 (S): C 175.640 175.640 176.769 -1.129 RESID 111 (S): CA 60.490 60.490 62.170 -1.680 RESID 111 (S): CB 63.225 63.225 62.892 0.333 RESID 111 (S): H 8.067 8.067 8.056 0.011 RESID 112 (K): N 120.764 120.764 122.173 -1.409 RESID 112 (K): HA 4.314 4.314 4.130 0.184 RESID 112 (K): C 176.940 176.940 178.792 -1.852 RESID 112 (K): CA 56.927 56.927 58.433 -1.506 RESID 112 (K): CB 32.559 32.559 32.187 0.372 RESID 112 (K): H 7.734 7.734 7.694 0.040 RESID 113 (K): N 119.910 119.910 117.486 2.424 RESID 113 (K): HA 4.247 4.247 4.064 0.183 RESID 113 (K): C 176.870 176.870 178.016 -1.146 RESID 113 (K): CA 57.011 57.011 58.740 -1.729 RESID 113 (K): CB 32.518 32.518 33.113 -0.595 RESID 113 (K): H 7.836 7.836 8.065 -0.229 RESID 114 (Q): N 120.303 120.303 110.576 9.727 RESID 114 (Q): HA 4.289 4.289 4.603 -0.314 RESID 114 (Q): CA 56.330 56.330 56.329 0.001 RESID 114 (Q): CB 29.180 29.180 30.331 -1.151 RESID 114 (Q): H 8.333 8.333 8.065 0.268 RESID 115 (R): N 121.335 121.335 121.014 0.321 RESID 115 (R): HA 4.306 4.306 4.182 0.124 RESID 115 (R): CA 56.610 56.610 56.955 -0.345 RESID 115 (R): CB 30.640 30.640 29.737 0.903 RESID 115 (R): H 8.347 8.347 7.921 0.426 RESID 116 (N): HA 4.785 4.785 4.477 0.308 RESID 116 (N): C 175.130 175.130 175.197 -0.067 RESID 116 (N): CA 53.100 53.100 55.458 -2.358 RESID 116 (N): CB 39.090 39.090 39.239 -0.149 RESID 117 (N): N 118.260 118.260 114.783 3.477 RESID 117 (N): HA 4.711 4.711 4.785 -0.074 RESID 117 (N): C 175.610 175.610 174.299 1.311 RESID 117 (N): CA 53.230 53.230 53.561 -0.331 RESID 117 (N): CB 38.729 38.729 39.552 -0.823 RESID 117 (N): H 8.428 8.428 7.641 0.787 RESID 118 (G): N 109.052 109.052 111.764 -2.712 RESID 118 (G): C 174.210 174.210 175.333 -1.123 RESID 118 (G): CA 45.415 45.415 45.318 0.097 RESID 118 (G): H 8.486 8.486 8.510 -0.024 RESID 119 (S): N 115.711 115.711 115.073 0.638 RESID 119 (S): HA 4.450 4.450 3.915 0.535 RESID 119 (S): C 174.290 174.290 173.351 0.939 RESID 119 (S): CA 58.450 58.450 59.978 -1.528 RESID 119 (S): CB 63.940 63.940 62.999 0.941 RESID 119 (S): H 8.027 8.027 8.474 -0.447 RESID 120 (K): N 122.990 122.990 120.037 2.953 RESID 120 (K): HA 4.313 4.313 4.512 -0.199 RESID 120 (K): CA 56.070 56.070 55.840 0.230 RESID 120 (K): CB 32.780 32.780 35.882 -3.102 RESID 120 (K): H 8.446 8.446 7.632 0.814 RESID 121 (D): N 121.190 121.190 119.704 1.486 RESID 121 (D): HA 4.594 4.594 4.701 -0.107 RESID 121 (D): CA 54.800 54.800 53.297 1.503 RESID 121 (D): CB 41.770 41.770 42.555 -0.785 RESID 121 (D): H 8.194 8.194 8.132 0.062 RESID 122 (H): HA 4.839 4.839 4.821 0.018 RESID 122 (H): C 175.170 175.170 174.979 0.191 RESID 122 (H): CA 56.490 56.490 55.556 0.934 RESID 122 (H): CB 28.010 28.010 30.287 -2.277 RESID 123 (G): N 109.174 109.174 110.130 -0.956 RESID 123 (G): C 175.700 175.700 173.447 2.253 RESID 123 (G): CA 47.260 47.260 45.488 1.772 RESID 123 (G): H 8.617 8.617 8.396 0.221 RESID 124 (D): N 120.900 120.900 118.465 2.435 RESID 124 (D): HA 4.435 4.435 4.832 -0.397 RESID 124 (D): C 176.890 176.890 175.924 0.966 RESID 124 (D): CA 56.900 56.900 52.580 4.320 RESID 124 (D): CB 40.170 40.170 42.762 -2.592 RESID 124 (D): H 8.704 8.704 8.312 0.392 RESID 125 (G): N 109.476 109.476 108.816 0.660 RESID 125 (G): C 174.840 174.840 174.467 0.373 RESID 125 (G): CA 47.150 47.150 45.393 1.757 RESID 125 (G): H 8.436 8.436 8.230 0.206 RESID 126 (I): N 121.826 121.826 120.005 1.821 RESID 126 (I): HA 3.657 3.657 3.830 -0.173 RESID 126 (I): C 179.600 179.600 177.006 2.594 RESID 126 (I): CA 66.200 66.200 63.302 2.898 RESID 126 (I): CB 38.080 38.080 37.871 0.209 RESID 126 (I): H 8.469 8.469 8.148 0.321 RESID 127 (L): N 119.710 119.710 122.146 -2.436 RESID 127 (L): HA 4.228 4.228 4.028 0.200 RESID 127 (L): C 180.380 180.380 178.208 2.172 RESID 127 (L): CA 58.290 58.290 57.970 0.320 RESID 127 (L): CB 41.900 41.900 41.258 0.642 RESID 127 (L): H 7.955 7.955 7.758 0.197 RESID 128 (L): N 119.500 119.500 119.430 0.070 RESID 128 (L): HA 4.222 4.222 3.877 0.345 RESID 128 (L): C 176.100 176.100 178.987 -2.887 RESID 128 (L): CA 57.840 57.840 58.136 -0.296 RESID 128 (L): CB 42.300 42.300 41.847 0.453 RESID 128 (L): H 7.482 7.482 8.135 -0.653 RESID 129 (I): N 121.176 121.176 118.900 2.276 RESID 129 (I): HA 3.440 3.440 3.532 -0.092 RESID 129 (I): C 177.590 177.590 177.757 -0.167 RESID 129 (I): CA 66.530 66.530 65.687 0.843 RESID 129 (I): CB 38.090 38.090 37.568 0.522 RESID 129 (I): H 8.238 8.238 7.683 0.555 RESID 130 (D): N 120.580 120.580 120.784 -0.204 RESID 130 (D): HA 4.561 4.561 4.296 0.265 RESID 130 (D): C 180.380 180.380 178.478 1.902 RESID 130 (D): CA 58.010 58.010 58.023 -0.013 RESID 130 (D): CB 39.800 39.800 40.799 -0.999 RESID 130 (D): H 9.175 9.175 8.447 0.728 RESID 131 (S): N 117.055 117.055 116.160 0.895 RESID 131 (S): HA 4.350 4.350 4.149 0.201 RESID 131 (S): CA 61.610 61.610 61.802 -0.192 RESID 131 (S): CB 62.670 62.670 63.167 -0.497 RESID 131 (S): H 8.147 8.147 7.707 0.440 RESID 132 (E): N 125.100 125.100 121.968 3.132 RESID 132 (E): HA 4.076 4.076 4.129 -0.053 RESID 132 (E): C 178.170 178.170 179.284 -1.114 RESID 132 (E): CA 58.250 58.250 59.290 -1.040 RESID 132 (E): CB 29.240 29.240 29.522 -0.282 RESID 132 (E): H 7.992 7.992 8.188 -0.196 RESID 133 (I): N 126.599 126.599 116.661 9.938 RESID 133 (I): HA 3.418 3.418 3.997 -0.579 RESID 133 (I): C 177.100 177.100 177.581 -0.481 RESID 133 (I): CA 66.950 66.950 64.600 2.350 RESID 133 (I): CB 38.390 38.390 37.325 1.065 RESID 133 (I): H 9.336 9.336 8.184 1.152 RESID 134 (A): N 120.800 120.800 124.205 -3.405 RESID 134 (A): HA 4.192 4.192 4.015 0.177 RESID 134 (A): C 180.640 180.640 179.370 1.270 RESID 134 (A): CA 55.400 55.400 55.408 -0.008 RESID 134 (A): CB 17.460 17.460 17.932 -0.472 RESID 134 (A): H 7.846 7.846 8.469 -0.623 RESID 135 (R): N 118.650 118.650 118.764 -0.114 RESID 135 (R): HA 3.970 3.970 4.044 -0.074 RESID 135 (R): C 178.830 178.830 178.849 -0.019 RESID 135 (R): CA 59.460 59.460 59.712 -0.252 RESID 135 (R): CB 31.040 31.040 30.343 0.698 RESID 135 (R): H 7.906 7.906 8.450 -0.544 RESID 136 (T): N 117.218 117.218 115.118 2.100 RESID 136 (T): HA 3.688 3.688 4.115 -0.427 RESID 136 (T): C 176.190 176.190 176.535 -0.345 RESID 136 (T): CA 67.480 67.480 66.818 0.662 RESID 136 (T): CB 67.920 67.920 68.760 -0.840 RESID 136 (T): H 8.228 8.228 8.135 0.093 RESID 137 (Y): N 121.070 121.070 122.243 -1.173 RESID 137 (Y): HA 4.060 4.060 4.253 -0.193 RESID 137 (Y): C 178.380 178.380 177.344 1.036 RESID 137 (Y): CA 62.860 62.860 60.996 1.864 RESID 137 (Y): CB 37.870 37.870 38.561 -0.691 RESID 137 (Y): H 8.485 8.485 8.174 0.311 RESID 138 (L): N 119.140 119.140 117.629 1.511 RESID 138 (L): HA 4.030 4.030 4.068 -0.038 RESID 138 (L): CA 57.520 57.520 56.987 0.533 RESID 138 (L): CB 41.950 41.950 42.610 -0.660 RESID 138 (L): H 7.524 7.524 8.209 -0.685 RESID 139 (L): N 119.980 119.980 116.380 3.600 RESID 139 (L): HA 3.967 3.967 3.955 0.012 RESID 139 (L): CA 57.310 57.310 57.282 0.028 RESID 139 (L): CB 41.490 41.490 41.049 0.441 RESID 139 (L): H 7.608 7.608 8.434 -0.826 RESID 140 (K): N 118.940 118.940 118.574 0.366 RESID 140 (K): HA 3.691 3.691 4.390 -0.699 RESID 140 (K): CA 58.660 58.660 55.469 3.191 RESID 140 (K): CB 32.590 32.590 33.163 -0.573 RESID 140 (K): H 7.858 7.858 7.939 -0.081 RESID 141 (N): N 116.896 116.896 118.989 -2.093 RESID 141 (N): HA 4.551 4.551 4.639 -0.088 RESID 141 (N): CA 54.600 54.600 54.599 0.001 RESID 141 (N): CB 38.550 38.550 39.135 -0.585 RESID 141 (N): H 8.011 8.011 8.031 -0.020 RESID 142 (D): N 120.270 120.270 123.392 -3.122 RESID 142 (D): HA 4.562 4.562 4.616 -0.054 RESID 142 (D): CA 55.800 55.800 53.462 2.338 RESID 142 (D): CB 40.920 40.920 42.346 -1.425 RESID 142 (D): H 8.012 8.012 8.216 -0.204 RESID 143 (L): N 120.828 120.828 122.480 -1.652 RESID 143 (L): HA 4.290 4.290 4.135 0.155 RESID 143 (L): CA 56.490 56.490 57.754 -1.264 RESID 143 (L): CB 42.370 42.370 42.003 0.367 RESID 143 (L): H 7.844 7.844 8.581 -0.737 RESID 144 (V): N 119.340 119.340 112.688 6.652 RESID 144 (V): HA 3.958 3.958 3.785 0.173 RESID 144 (V): CA 63.680 63.680 65.439 -1.758 RESID 144 (V): CB 32.170 32.170 31.385 0.785 RESID 144 (V): H 7.870 7.870 7.578 0.292 RESID 145 (K): N 119.706 119.706 121.239 -1.533 RESID 145 (K): HA 4.219 4.219 4.073 0.146 RESID 145 (K): CA 57.090 57.090 58.739 -1.649 RESID 145 (K): CB 33.040 33.040 32.184 0.856 RESID 145 (K): H 8.029 8.029 7.761 0.268 RESID 146 (A): N 123.501 123.501 120.375 3.126 RESID 146 (A): HA 4.238 4.238 4.224 0.014 RESID 146 (A): CA 53.170 53.170 54.008 -0.838 RESID 146 (A): CB 18.860 18.860 18.606 0.254 RESID 146 (A): H 8.113 8.113 8.048 0.065 RESID 147 (R): N 119.440 119.440 116.595 2.845 RESID 147 (R): CA 56.950 56.950 54.803 2.147 RESID 147 (R): CB 31.590 31.590 30.458 1.132 RESID 147 (R): H 8.148 8.148 7.396 0.752 RESID 148 (D): N 120.550 120.550 121.157 -0.607 RESID 148 (D): HA 4.560 4.560 4.475 0.085 RESID 148 (D): CA 54.780 54.780 56.244 -1.464 RESID 148 (D): CB 40.880 40.880 41.317 -0.437 RESID 148 (D): H 8.241 8.241 7.963 0.278 RESID 149 (L): N 121.270 121.270 120.288 0.982 RESID 149 (L): HA 4.234 4.234 4.285 -0.051 RESID 149 (L): CA 55.280 55.280 56.060 -0.780 RESID 149 (L): CB 42.004 42.004 43.002 -0.997 RESID 149 (L): H 7.975 7.975 8.016 -0.041 RESID 150 (L): N 119.970 119.970 119.763 0.207 RESID 150 (L): CA 55.500 55.500 53.130 2.370 RESID 150 (L): CB 42.430 42.430 44.616 -2.186 RESID 150 (L): H 7.882 7.882 7.423 0.459 RESID 151 (D): N 120.490 120.490 121.156 -0.666 RESID 151 (D): HA 4.221 4.221 4.196 0.025 RESID 151 (D): CA 55.020 55.020 58.114 -3.094 RESID 151 (D): CB 41.400 41.400 40.913 0.487 RESID 151 (D): H 8.125 8.125 8.827 -0.702 RESID 152 (D): N 120.280 120.280 117.307 2.973 RESID 152 (D): HA 4.563 4.563 4.478 0.085 RESID 152 (D): CA 54.500 54.500 55.984 -1.484 RESID 152 (D): CB 41.050 41.050 40.779 0.271 RESID 152 (D): H 8.178 8.178 8.576 -0.398 RESID 153 (L): N 121.736 121.736 116.346 5.390 RESID 153 (L): HA 4.241 4.241 4.580 -0.339 RESID 153 (L): CA 56.050 56.050 54.496 1.554 RESID 153 (L): CB 42.040 42.040 42.922 -0.882 RESID 153 (L): H 8.126 8.126 7.809 0.317 RESID 155 (K): N 120.974 120.974 120.170 0.804 RESID 155 (K): HA 4.309 4.309 4.003 0.306 RESID 155 (K): CA 56.100 56.100 59.955 -3.855 RESID 155 (K): CB 32.930 32.930 32.408 0.522 RESID 155 (K): H 7.969 7.969 8.306 -0.337 RESID 156 (T): N 114.520 114.520 111.172 3.348 RESID 156 (T): HA 4.290 4.290 4.046 0.244 RESID 156 (T): CA 62.300 62.300 64.202 -1.902 RESID 156 (T): CB 69.670 69.670 68.208 1.462 RESID 156 (T): H 8.076 8.076 8.234 -0.158 RESID 157 (L): N 120.050 120.050 120.343 -0.293 RESID 157 (L): HA 4.181 4.181 4.275 -0.094 RESID 157 (L): CA 56.820 56.820 55.977 0.843 RESID 157 (L): CB 43.300 43.300 42.605 0.695 RESID 157 (L): H 8.304 8.304 7.856 0.448 RESID 158 (D): N 124.410 124.410 116.675 7.735 RESID 158 (D): HA 4.511 4.511 4.799 -0.288 RESID 158 (D): CA 54.680 54.680 53.060 1.620 RESID 158 (D): CB 40.695 40.695 43.299 -2.604 RESID 158 (D): H 7.975 7.975 7.689 0.286 RESID 159 (K): N 128.070 128.070 120.584 7.486 RESID 159 (K): HA 4.317 4.317 4.295 0.022 RESID 159 (K): CA 56.140 56.140 56.703 -0.563 RESID 159 (K): CB 32.780 32.780 32.816 -0.036 RESID 159 (K): H 7.965 7.965 8.290 -0.325 N HA C CA CB H RESID 3 (N): -1.220 0.082 -0.550 1.255 1.254 -0.660 RESID 4 (N): 0.335 0.198 -1.103 -1.138 -0.017 0.481 RESID 5 (H): 2.286 0.284 -1.388 -1.462 0.813 0.269 RESID 6 (E): 1.052 0.083 -0.722 -0.626 0.259 1.090 RESID 7 (I): -0.322 0.088 -0.973 -1.010 0.196 1.064 RESID 8 (D): -0.433 0.066 0.744 -0.742 0.052 -0.384 RESID 9 (T): -1.374 0.036 0.101 -1.777 -0.055 0.558 RESID 10 (I): 1.438 0.369 2.631 -2.105 0.586 -0.383 RESID 11 (L): -2.339 0.557 -0.196 -0.173 1.179 -0.240 RESID 12 (S): -0.331 -0.110 0.086 -0.401 -0.555 0.037 RESID 13 (T): -2.654 -0.053 0.052 -0.398 0.120 -0.203 RESID 14 (L): -2.126 -0.004 -1.151 -0.641 0.547 -0.825 RESID 15 (R): 1.872 -1.609 -0.405 0.047 -0.432 0.064 RESID 16 (M): -2.256 -0.215 0.373 -0.278 -0.790 -0.707 RESID 17 (E): -0.999 -0.120 -0.511 0.296 0.613 -0.585 RESID 18 (A): -1.870 0.040 -0.489 -0.460 1.511 -0.619 RESID 19 (D): 2.905 0.008 ----- 0.976 1.793 0.252 RESID 20 (P): ----- -0.591 0.766 -0.343 0.129 ----- RESID 21 (S): 0.460 -0.044 0.491 0.200 -0.337 -0.018 RESID 22 (L): -0.274 0.271 0.357 -1.595 0.667 0.694 RESID 23 (H): 2.242 0.094 ----- 0.080 1.259 0.203 RESID 24 (P): ----- -0.096 0.791 0.376 -0.185 ----- RESID 25 (L): -2.962 -0.501 -1.461 -0.145 -0.096 -0.731 RESID 26 (F): -3.714 -0.714 0.203 2.280 0.608 -0.423 RESID 27 (E): -1.375 0.061 0.417 -0.967 -0.046 -0.651 RESID 28 (Q): 0.231 -0.620 -1.035 -0.246 -2.164 -0.523 RESID 29 (F): -3.982 0.219 0.399 -4.914 -1.603 -0.017 RESID 30 (E): -5.104 -0.086 -0.780 -0.544 0.419 -1.003 RESID 31 (K): 0.021 -0.003 -0.482 0.209 1.195 -0.057 RESID 32 (F): -4.199 0.292 0.176 -2.848 -0.196 0.570 RESID 33 (Y): -2.313 -0.317 0.064 -0.233 0.117 -0.298 RESID 34 (E): 2.313 0.284 0.466 0.973 -0.434 -0.198 RESID 35 (E): -2.485 -0.153 -1.331 -0.087 0.466 -0.006 RESID 36 (K): -1.570 -0.746 0.120 -1.040 2.635 -0.319 RESID 37 (L): 0.634 -0.058 0.010 -1.107 -1.163 -0.443 RESID 38 (W): -0.503 0.440 0.863 -0.763 1.562 -0.286 RESID 39 (F): 4.287 -0.025 1.004 1.320 0.126 1.211 RESID 40 (Q): 3.422 -0.236 0.460 1.783 -2.423 0.786 RESID 41 (L): -3.309 0.089 0.086 -0.268 -0.213 0.027 RESID 42 (S): -0.221 0.093 -0.844 -1.129 -0.364 0.130 RESID 43 (E): 1.815 0.055 -1.285 0.577 0.753 -0.440 RESID 44 (S): 0.263 0.004 -0.270 0.911 -0.071 -0.132 RESID 45 (L): 0.136 -0.268 0.167 0.584 -1.514 0.198 RESID 46 (T): 1.875 -0.059 -1.114 -0.286 0.353 0.321 RESID 47 (K): -3.207 0.024 0.107 -0.006 -0.063 -0.842 RESID 48 (F): -2.423 -0.152 0.603 1.321 1.018 -0.378 RESID 49 (F): -1.886 -0.261 -2.510 1.975 -0.315 0.646 RESID 50 (D): -3.694 0.586 -0.113 -1.131 0.388 -0.459 RESID 51 (D): 3.881 0.011 2.471 0.195 -0.212 -0.211 RESID 52 (A): 9.314 -0.545 0.691 2.377 -1.456 0.775 RESID 53 (K): -4.527 0.212 1.312 -0.781 0.478 0.615 RESID 54 (S): 3.677 -0.811 -0.662 0.502 0.771 0.642 RESID 55 (T): -2.130 -0.479 ----- 2.219 -0.310 -0.461 RESID 56 (P): ----- 0.078 -1.511 0.799 -0.204 ----- RESID 57 (L): -4.516 0.408 -2.102 -3.571 3.094 0.596 RESID 58 (R): -0.935 -0.484 -1.676 3.553 1.343 -0.674 RESID 59 (L): -1.906 -0.032 -0.019 0.425 -0.660 0.643 RESID 60 (R): -0.903 0.198 1.147 -0.067 0.771 0.526 RESID 61 (L): 1.710 -0.370 1.411 1.318 -0.031 0.754 RESID 62 (Y): 2.289 -0.149 -1.106 0.813 0.109 1.370 RESID 63 (D): -0.310 0.108 0.784 -0.005 0.340 1.009 RESID 64 (N): -2.132 -0.103 -0.335 1.490 0.846 0.188 RESID 65 (F): -0.178 0.121 -2.675 -1.117 0.664 -0.105 RESID 66 (V): -3.592 -0.144 -0.426 -0.660 -1.067 -0.942 RESID 67 (S): -3.977 -0.613 -0.867 -0.390 0.250 -0.304 RESID 68 (K): -1.001 -0.148 0.390 -0.572 -1.384 -0.656 RESID 69 (F): 0.927 0.216 0.409 0.212 -0.805 0.036 RESID 70 (Y): 0.048 0.070 -3.118 -1.602 0.571 -0.797 RESID 71 (D): -3.317 -0.362 -0.678 -2.369 -0.369 0.534 RESID 72 (K): -0.011 -0.269 -0.885 -2.187 0.270 -0.154 RESID 73 (I): -1.107 -0.069 -0.053 -0.388 -0.527 -0.853 RESID 74 (N): 2.943 -0.242 0.114 1.537 0.614 -0.166 RESID 75 (Q): 0.704 0.245 -0.771 0.786 1.210 0.257 RESID 76 (L): -0.896 -0.013 1.308 0.449 -1.045 0.124 RESID 77 (S): 0.273 0.153 -2.955 0.699 -0.437 -0.101 RESID 78 (V): -0.337 -0.425 0.109 1.644 -0.032 -0.181 RESID 79 (V): -0.568 -0.311 -0.329 1.031 0.581 0.023 RESID 80 (K): -2.121 -0.034 0.866 0.869 -0.087 0.089 RESID 81 (Y): 2.620 -0.761 0.367 -2.357 -1.829 0.872 RESID 82 (L): 0.596 -0.959 -0.064 0.517 -2.256 0.222 RESID 83 (L): -0.700 -0.075 -0.843 0.014 -1.646 0.163 RESID 84 (A): -0.170 0.264 0.371 -0.766 0.523 0.082 RESID 85 (S): 0.541 -0.046 -2.638 -0.941 -0.080 -0.061 RESID 86 (L): -5.289 0.036 0.944 -1.822 0.331 -0.726 RESID 87 (K): 4.582 -0.094 -1.264 1.278 -0.034 -0.946 RESID 88 (D): -1.141 0.122 -0.886 -1.062 -0.671 0.359 RESID 89 (S): -2.832 -0.037 1.256 -1.679 0.115 -0.156 RESID 90 (K): 0.320 0.027 0.098 -1.252 1.132 0.221 RESID 91 (D): 1.384 0.105 1.369 -0.964 -2.319 0.381 RESID 92 (F): 5.442 -0.344 ----- 2.917 -0.667 -0.678 RESID 93 (D): -1.733 -0.358 1.824 2.686 -2.687 -0.553 RESID 94 (E): 2.194 0.112 0.132 -0.678 0.262 -1.311 RESID 95 (S): 1.060 0.320 -0.619 0.728 -0.288 -0.029 RESID 96 (L): -4.300 -0.120 -0.290 0.606 0.154 0.123 RESID 97 (K): 1.331 0.098 -0.456 -0.799 -0.897 -0.677 RESID 98 (Y): -1.428 -0.153 1.760 1.602 0.983 -0.786 RESID 99 (L): 1.754 -0.231 -1.797 1.833 1.237 0.231 RESID 100 (D): -2.594 0.035 2.092 -0.761 -0.082 0.054 RESID 101 (D): -0.128 0.011 0.134 -0.200 -0.675 0.336 RESID 102 (L): 0.636 0.002 0.567 -0.633 -1.661 -0.560 RESID 103 (K): -0.638 -0.415 -1.054 0.890 -0.043 -0.244 RESID 104 (A): -1.504 0.279 -0.031 -0.103 -0.364 0.024 RESID 105 (Q): 1.086 0.100 1.228 0.443 -0.339 0.403 RESID 106 (F): 1.975 -0.032 -0.051 -2.700 -0.939 0.701 RESID 107 (Q): -0.409 -0.053 1.505 0.887 0.292 0.544 RESID 108 (E): 2.551 -0.038 0.429 0.302 -0.740 0.014 RESID 109 (L): 0.692 -0.155 0.614 1.148 0.209 -0.328 RESID 110 (D): -0.841 0.298 0.215 -0.857 -0.408 -0.068 RESID 111 (S): 0.432 0.262 -1.129 -1.680 0.333 0.011 RESID 112 (K): -1.409 0.184 -1.852 -1.506 0.372 0.040 RESID 113 (K): 2.424 0.183 -1.146 -1.729 -0.595 -0.229 RESID 114 (Q): 9.727 -0.314 ----- 0.001 -1.151 0.268 RESID 115 (R): 0.321 0.124 ----- -0.345 0.903 0.426 RESID 116 (N): ----- 0.308 -0.067 -2.358 -0.149 ----- RESID 117 (N): 3.477 -0.074 1.311 -0.331 -0.823 0.787 RESID 118 (G): -2.712 ----- -1.123 0.097 ----- -0.024 RESID 119 (S): 0.638 0.535 0.939 -1.528 0.941 -0.447 RESID 120 (K): 2.953 -0.199 ----- 0.230 -3.102 0.814 RESID 121 (D): 1.486 -0.107 ----- 1.503 -0.785 0.062 RESID 122 (H): ----- 0.018 0.191 0.934 -2.277 ----- RESID 123 (G): -0.956 ----- 2.253 1.772 ----- 0.221 RESID 124 (D): 2.435 -0.397 0.966 4.320 -2.592 0.392 RESID 125 (G): 0.660 ----- 0.373 1.757 ----- 0.206 RESID 126 (I): 1.821 -0.173 2.594 2.898 0.209 0.321 RESID 127 (L): -2.436 0.200 2.172 0.320 0.642 0.197 RESID 128 (L): 0.070 0.345 -2.887 -0.296 0.453 -0.653 RESID 129 (I): 2.276 -0.092 -0.167 0.843 0.522 0.555 RESID 130 (D): -0.204 0.265 1.902 -0.013 -0.999 0.728 RESID 131 (S): 0.895 0.201 ----- -0.192 -0.497 0.440 RESID 132 (E): 3.132 -0.053 -1.114 -1.040 -0.282 -0.196 RESID 133 (I): 9.938 -0.579 -0.481 2.350 1.065 1.152 RESID 134 (A): -3.405 0.177 1.270 -0.008 -0.472 -0.623 RESID 135 (R): -0.114 -0.074 -0.019 -0.252 0.698 -0.544 RESID 136 (T): 2.100 -0.427 -0.345 0.662 -0.840 0.093 RESID 137 (Y): -1.173 -0.193 1.036 1.864 -0.691 0.311 RESID 138 (L): 1.511 -0.038 ----- 0.533 -0.660 -0.685 RESID 139 (L): 3.600 0.012 ----- 0.028 0.441 -0.826 RESID 140 (K): 0.366 -0.699 ----- 3.191 -0.573 -0.081 RESID 141 (N): -2.093 -0.088 ----- 0.001 -0.585 -0.020 RESID 142 (D): -3.122 -0.054 ----- 2.338 -1.425 -0.204 RESID 143 (L): -1.652 0.155 ----- -1.264 0.367 -0.737 RESID 144 (V): 6.652 0.173 ----- -1.758 0.785 0.292 RESID 145 (K): -1.533 0.146 ----- -1.649 0.856 0.268 RESID 146 (A): 3.126 0.014 ----- -0.838 0.254 0.065 RESID 147 (R): 2.845 ----- ----- 2.147 1.132 0.752 RESID 148 (D): -0.607 0.085 ----- -1.464 -0.437 0.278 RESID 149 (L): 0.982 -0.051 ----- -0.780 -0.997 -0.041 RESID 150 (L): 0.207 ----- ----- 2.370 -2.186 0.459 RESID 151 (D): -0.666 0.025 ----- -3.094 0.487 -0.702 RESID 152 (D): 2.973 0.085 ----- -1.484 0.271 -0.398 RESID 153 (L): 5.390 -0.339 ----- 1.554 -0.882 0.317 RESID 155 (K): 0.804 0.306 ----- -3.855 0.522 -0.337 RESID 156 (T): 3.348 0.244 ----- -1.902 1.462 -0.158 RESID 157 (L): -0.293 -0.094 ----- 0.843 0.695 0.448 RESID 158 (D): 7.735 -0.288 ----- 1.620 -2.604 0.286 RESID 159 (K): 7.486 0.022 ----- -0.563 -0.036 -0.325 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 152 Average Difference: -0.218 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 157 Average Difference: 0.057 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 127 Average Difference: 0.064 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 157 Average Difference: 0.030 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 154 Average Difference: 0.094 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 152 Average Difference: 0.001 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.584 1.276 RESID 2 (F): HA 4.669 4.669 4.910 -0.241 RESID 2 (F): C 175.375 175.375 173.302 2.073 RESID 2 (F): CA 57.420 57.420 57.624 -0.204 RESID 2 (F): CB 39.560 39.560 41.283 -1.723 RESID 2 (F): H 8.310 8.310 7.828 0.482 RESID 3 (N): N 120.218 120.218 119.573 0.645 RESID 3 (N): HA 4.660 4.660 4.692 -0.032 RESID 3 (N): C 174.878 174.878 174.778 0.100 RESID 3 (N): CA 53.830 53.830 52.838 0.992 RESID 3 (N): CB 39.494 39.494 40.095 -0.601 RESID 3 (N): H 8.600 8.600 8.336 0.264 RESID 4 (N): N 119.180 119.180 121.729 -2.549 RESID 4 (N): HA 4.661 4.661 4.476 0.185 RESID 4 (N): C 175.395 175.395 176.333 -0.938 RESID 4 (N): CA 54.060 54.060 56.566 -2.506 RESID 4 (N): CB 38.590 38.590 38.480 0.110 RESID 4 (N): H 8.509 8.509 8.813 -0.304 RESID 5 (H): N 119.307 119.307 116.733 2.574 RESID 5 (H): HA 4.605 4.605 4.496 0.109 RESID 5 (H): C 176.254 176.254 178.191 -1.937 RESID 5 (H): CA 57.540 57.540 58.641 -1.101 RESID 5 (H): CB 29.730 29.730 29.060 0.670 RESID 5 (H): H 8.463 8.463 8.471 -0.008 RESID 6 (E): N 121.109 121.109 120.193 0.916 RESID 6 (E): HA 4.203 4.203 4.175 0.028 RESID 6 (E): C 178.146 178.146 179.124 -0.978 RESID 6 (E): CA 58.250 58.250 59.187 -0.937 RESID 6 (E): CB 29.800 29.800 29.009 0.791 RESID 6 (E): H 8.416 8.416 7.804 0.612 RESID 7 (I): N 119.745 119.745 119.907 -0.162 RESID 7 (I): HA 3.883 3.883 3.735 0.148 RESID 7 (I): C 176.770 176.770 177.880 -1.110 RESID 7 (I): CA 62.600 62.600 64.347 -1.747 RESID 7 (I): CB 37.050 37.050 36.752 0.298 RESID 7 (I): H 8.218 8.218 8.189 0.029 RESID 8 (D): N 120.081 120.081 119.197 0.884 RESID 8 (D): HA 4.333 4.333 4.522 -0.189 RESID 8 (D): C 178.870 178.870 178.308 0.562 RESID 8 (D): CA 57.170 57.170 57.482 -0.312 RESID 8 (D): CB 40.700 40.700 40.775 -0.075 RESID 8 (D): H 8.415 8.415 8.635 -0.220 RESID 9 (T): N 115.764 115.764 117.289 -1.525 RESID 9 (T): HA 4.035 4.035 4.087 -0.052 RESID 9 (T): C 176.620 176.620 176.631 -0.011 RESID 9 (T): CA 65.760 65.760 66.892 -1.132 RESID 9 (T): CB 68.760 68.760 68.782 -0.022 RESID 9 (T): H 8.026 8.026 7.401 0.625 RESID 10 (I): N 123.792 123.792 122.200 1.592 RESID 10 (I): HA 3.836 3.836 3.698 0.138 RESID 10 (I): C 179.750 179.750 177.494 2.256 RESID 10 (I): CA 63.730 63.730 65.779 -2.049 RESID 10 (I): CB 38.240 38.240 37.820 0.420 RESID 10 (I): H 7.977 7.977 8.195 -0.218 RESID 11 (L): N 117.855 117.855 120.706 -2.851 RESID 11 (L): HA 3.979 3.979 3.942 0.037 RESID 11 (L): C 178.950 178.950 179.211 -0.261 RESID 11 (L): CA 57.840 57.840 57.948 -0.108 RESID 11 (L): CB 41.360 41.360 40.692 0.668 RESID 11 (L): H 8.301 8.301 8.515 -0.214 RESID 12 (S): N 114.650 114.650 114.878 -0.228 RESID 12 (S): HA 3.935 3.935 4.099 -0.164 RESID 12 (S): C 176.870 176.870 176.572 0.298 RESID 12 (S): CA 62.000 62.000 62.207 -0.207 RESID 12 (S): CB 62.290 62.290 63.105 -0.815 RESID 12 (S): H 8.304 8.304 8.695 -0.391 RESID 13 (T): N 117.362 117.362 119.610 -2.248 RESID 13 (T): HA 3.907 3.907 4.047 -0.140 RESID 13 (T): C 176.600 176.600 176.420 0.180 RESID 13 (T): CA 66.290 66.290 66.423 -0.133 RESID 13 (T): CB 68.950 68.950 68.696 0.254 RESID 13 (T): H 7.881 7.881 7.771 0.110 RESID 14 (L): N 120.121 120.121 121.717 -1.596 RESID 14 (L): HA 4.216 4.216 3.929 0.287 RESID 14 (L): C 177.610 177.610 179.135 -1.525 RESID 14 (L): CA 57.620 57.620 57.843 -0.223 RESID 14 (L): CB 41.830 41.830 40.378 1.452 RESID 14 (L): H 7.537 7.537 8.563 -1.026 RESID 15 (R): N 119.710 119.710 117.198 2.512 RESID 15 (R): HA 2.303 2.303 4.130 -1.827 RESID 15 (R): C 177.650 177.650 178.197 -0.547 RESID 15 (R): CA 59.050 59.050 59.292 -0.242 RESID 15 (R): CB 29.780 29.780 30.691 -0.911 RESID 15 (R): H 8.026 8.026 8.071 -0.045 RESID 16 (M): N 113.235 113.235 115.036 -1.801 RESID 16 (M): HA 4.083 4.083 4.280 -0.197 RESID 16 (M): C 177.880 177.880 177.412 0.468 RESID 16 (M): CA 57.670 57.670 57.852 -0.182 RESID 16 (M): CB 32.250 32.250 32.995 -0.745 RESID 16 (M): H 7.189 7.189 7.995 -0.806 RESID 17 (E): N 116.908 116.908 117.192 -0.284 RESID 17 (E): HA 4.289 4.289 4.438 -0.149 RESID 17 (E): C 176.330 176.330 176.938 -0.608 RESID 17 (E): CA 56.400 56.400 55.770 0.630 RESID 17 (E): CB 31.660 31.660 31.366 0.294 RESID 17 (E): H 7.148 7.148 7.597 -0.449 RESID 18 (A): N 122.694 122.694 124.329 -1.635 RESID 18 (A): HA 4.318 4.318 4.205 0.113 RESID 18 (A): C 176.850 176.850 177.214 -0.364 RESID 18 (A): CA 51.490 51.490 52.660 -1.170 RESID 18 (A): CB 21.132 21.132 19.355 1.777 RESID 18 (A): H 7.531 7.531 7.742 -0.211 RESID 19 (D): N 123.564 123.564 124.500 -0.936 RESID 19 (D): HA 4.662 4.662 4.637 0.025 RESID 19 (D): CA 53.170 53.170 52.910 0.260 RESID 19 (D): CB 43.650 43.650 42.012 1.638 RESID 19 (D): H 8.728 8.728 8.507 0.221 RESID 20 (P): HA 2.507 2.507 4.330 -1.823 RESID 20 (P): C 178.873 178.873 177.274 1.599 RESID 20 (P): CA 64.314 64.314 64.856 -0.542 RESID 20 (P): CB 31.850 31.850 31.934 -0.084 RESID 21 (S): N 115.315 115.315 113.464 1.851 RESID 21 (S): HA 4.132 4.132 4.305 -0.173 RESID 21 (S): C 176.140 176.140 175.770 0.370 RESID 21 (S): CA 61.561 61.561 60.831 0.730 RESID 21 (S): CB 62.602 62.602 63.248 -0.646 RESID 21 (S): H 8.673 8.673 8.688 -0.015 RESID 22 (L): N 118.660 118.660 120.932 -2.272 RESID 22 (L): HA 4.592 4.592 4.458 0.134 RESID 22 (L): C 178.530 178.530 178.252 0.278 RESID 22 (L): CA 54.410 54.410 56.651 -2.241 RESID 22 (L): CB 42.960 42.960 42.550 0.410 RESID 22 (L): H 8.408 8.408 7.787 0.621 RESID 23 (H): N 121.418 121.418 120.063 1.355 RESID 23 (H): HA 4.571 4.571 4.479 0.092 RESID 23 (H): CA 61.010 61.010 62.350 -1.340 RESID 23 (H): CB 28.960 28.960 28.547 0.413 RESID 23 (H): H 7.945 7.945 8.504 -0.559 RESID 24 (P): HA 4.360 4.360 4.146 0.214 RESID 24 (P): C 179.200 179.200 178.300 0.900 RESID 24 (P): CA 66.250 66.250 65.695 0.555 RESID 24 (P): CB 31.370 31.370 31.516 -0.146 RESID 25 (L): N 114.512 114.512 118.664 -4.152 RESID 25 (L): HA 3.683 3.683 3.558 0.125 RESID 25 (L): C 177.400 177.400 177.938 -0.538 RESID 25 (L): CA 57.151 57.151 57.736 -0.585 RESID 25 (L): CB 40.740 40.740 41.229 -0.489 RESID 25 (L): H 7.201 7.201 7.643 -0.442 RESID 26 (F): N 115.083 115.083 115.865 -0.782 RESID 26 (F): HA 3.379 3.379 4.294 -0.915 RESID 26 (F): C 178.470 178.470 177.859 0.611 RESID 26 (F): CA 62.290 62.290 60.879 1.411 RESID 26 (F): CB 38.503 38.503 38.176 0.327 RESID 26 (F): H 7.249 7.249 7.878 -0.629 RESID 27 (E): N 119.115 119.115 120.262 -1.147 RESID 27 (E): HA 4.000 4.000 3.988 0.012 RESID 27 (E): C 179.180 179.180 178.952 0.228 RESID 27 (E): CA 59.310 59.310 59.875 -0.565 RESID 27 (E): CB 29.160 29.160 29.178 -0.018 RESID 27 (E): H 7.303 7.303 7.712 -0.409 RESID 28 (Q): N 119.304 119.304 119.293 0.011 RESID 28 (Q): HA 3.273 3.273 4.062 -0.789 RESID 28 (Q): C 177.270 177.270 178.306 -1.036 RESID 28 (Q): CA 58.750 58.750 59.047 -0.297 RESID 28 (Q): CB 26.840 26.840 28.939 -2.099 RESID 28 (Q): H 7.099 7.099 7.540 -0.441 RESID 29 (F): N 117.236 117.236 121.604 -4.368 RESID 29 (F): HA 4.515 4.515 4.115 0.400 RESID 29 (F): C 177.500 177.500 177.384 0.116 RESID 29 (F): CA 56.550 56.550 61.917 -5.367 RESID 29 (F): CB 37.650 37.650 39.188 -1.538 RESID 29 (F): H 8.522 8.522 8.812 -0.290 RESID 30 (E): N 115.350 115.350 119.782 -4.432 RESID 30 (E): HA 3.832 3.832 4.080 -0.248 RESID 30 (E): C 177.860 177.860 178.770 -0.910 RESID 30 (E): CA 59.610 59.610 60.265 -0.655 RESID 30 (E): CB 30.210 30.210 29.660 0.550 RESID 30 (E): H 7.331 7.331 8.449 -1.118 RESID 31 (K): N 118.781 118.781 119.604 -0.823 RESID 31 (K): HA 4.066 4.066 4.049 0.017 RESID 31 (K): C 178.590 178.590 178.837 -0.247 RESID 31 (K): CA 58.790 58.790 58.722 0.068 RESID 31 (K): CB 32.670 32.670 31.736 0.934 RESID 31 (K): H 7.571 7.571 7.598 -0.027 RESID 32 (F): N 115.669 115.669 119.358 -3.689 RESID 32 (F): HA 4.549 4.549 4.175 0.374 RESID 32 (F): C 178.050 178.050 177.592 0.458 RESID 32 (F): CA 58.010 58.010 61.300 -3.290 RESID 32 (F): CB 38.170 38.170 38.472 -0.302 RESID 32 (F): H 8.930 8.930 8.662 0.268 RESID 33 (Y): N 118.327 118.327 120.695 -2.368 RESID 33 (Y): HA 3.809 3.809 3.773 0.036 RESID 33 (Y): C 178.300 178.300 177.950 0.350 RESID 33 (Y): CA 61.920 61.920 61.636 0.284 RESID 33 (Y): CB 38.700 38.700 38.431 0.269 RESID 33 (Y): H 8.079 8.079 8.397 -0.318 RESID 34 (E): N 121.381 121.381 119.326 2.055 RESID 34 (E): HA 3.822 3.822 3.506 0.316 RESID 34 (E): C 178.400 178.400 177.961 0.439 RESID 34 (E): CA 59.640 59.640 58.565 1.075 RESID 34 (E): CB 29.035 29.035 29.407 -0.371 RESID 34 (E): H 8.034 8.034 8.190 -0.156 RESID 35 (E): N 114.457 114.457 116.702 -2.245 RESID 35 (E): HA 4.099 4.099 4.139 -0.040 RESID 35 (E): C 174.250 174.250 176.022 -1.772 RESID 35 (E): CA 56.050 56.050 55.557 0.493 RESID 35 (E): CB 30.290 30.290 29.128 1.162 RESID 35 (E): H 7.775 7.775 7.649 0.126 RESID 36 (K): N 116.469 116.469 117.935 -1.466 RESID 36 (K): HA 1.932 1.932 2.911 -0.979 RESID 36 (K): C 174.800 174.800 174.577 0.223 RESID 36 (K): CA 55.810 55.810 56.852 -1.042 RESID 36 (K): CB 32.640 32.640 30.461 2.179 RESID 36 (K): H 7.211 7.211 7.445 -0.234 RESID 37 (L): N 120.632 120.632 120.907 -0.275 RESID 37 (L): HA 4.378 4.378 4.468 -0.090 RESID 37 (L): C 177.040 177.040 176.820 0.220 RESID 37 (L): CA 51.720 51.720 52.870 -1.149 RESID 37 (L): CB 39.610 39.610 40.387 -0.777 RESID 37 (L): H 7.888 7.888 8.249 -0.361 RESID 38 (W): N 120.793 120.793 123.070 -2.277 RESID 38 (W): HA 4.300 4.300 3.852 0.448 RESID 38 (W): C 178.610 178.610 177.956 0.654 RESID 38 (W): CA 59.180 59.180 61.093 -1.913 RESID 38 (W): CB 30.350 30.350 28.704 1.646 RESID 38 (W): H 6.682 6.682 7.186 -0.504 RESID 39 (F): N 120.261 120.261 118.851 1.410 RESID 39 (F): HA 4.346 4.346 4.157 0.189 RESID 39 (F): C 178.660 178.660 177.208 1.452 RESID 39 (F): CA 61.920 61.920 62.659 -0.739 RESID 39 (F): CB 38.090 38.090 38.922 -0.832 RESID 39 (F): H 8.994 8.994 8.397 0.597 RESID 40 (Q): N 122.518 122.518 119.716 2.802 RESID 40 (Q): HA 3.660 3.660 3.869 -0.209 RESID 40 (Q): C 178.620 178.620 178.289 0.331 RESID 40 (Q): CA 59.880 59.880 58.611 1.270 RESID 40 (Q): CB 25.511 25.511 27.738 -2.227 RESID 40 (Q): H 8.455 8.455 8.215 0.240 RESID 41 (L): N 119.549 119.549 120.738 -1.189 RESID 41 (L): HA 4.354 4.354 3.898 0.456 RESID 41 (L): C 178.570 178.570 178.408 0.162 RESID 41 (L): CA 58.200 58.200 58.374 -0.174 RESID 41 (L): CB 41.620 41.620 41.833 -0.213 RESID 41 (L): H 8.560 8.560 8.574 -0.014 RESID 42 (S): N 115.395 115.395 115.420 -0.025 RESID 42 (S): HA 4.554 4.554 4.424 0.130 RESID 42 (S): C 176.160 176.160 176.904 -0.744 RESID 42 (S): CA 61.680 61.680 62.447 -0.767 RESID 42 (S): CB 62.800 62.800 63.033 -0.233 RESID 42 (S): H 8.538 8.538 8.039 0.499 RESID 43 (E): N 124.101 124.101 122.654 1.447 RESID 43 (E): HA 4.152 4.152 3.871 0.281 RESID 43 (E): C 177.360 177.360 178.771 -1.411 RESID 43 (E): CA 60.190 60.190 59.628 0.562 RESID 43 (E): CB 29.750 29.750 29.176 0.574 RESID 43 (E): H 7.823 7.823 8.288 -0.465 RESID 44 (S): N 118.030 118.030 116.411 1.619 RESID 44 (S): HA 4.373 4.373 4.106 0.267 RESID 44 (S): C 176.600 176.600 176.291 0.309 RESID 44 (S): CA 63.680 63.680 62.209 1.471 RESID 44 (S): CB 63.200 63.200 62.941 0.259 RESID 44 (S): H 8.275 8.275 8.186 0.089 RESID 45 (L): N 122.600 122.600 121.848 0.752 RESID 45 (L): HA 4.005 4.005 3.890 0.115 RESID 45 (L): C 178.640 178.640 178.405 0.235 RESID 45 (L): CA 58.240 58.240 57.803 0.437 RESID 45 (L): CB 40.420 40.420 41.687 -1.267 RESID 45 (L): H 8.931 8.931 8.443 0.488 RESID 46 (T): N 119.400 119.400 115.702 3.698 RESID 46 (T): HA 4.269 4.269 4.131 0.138 RESID 46 (T): C 175.550 175.550 176.568 -1.018 RESID 46 (T): CA 67.630 67.630 67.942 -0.312 RESID 46 (T): CB 69.180 69.180 68.603 0.577 RESID 46 (T): H 8.965 8.965 8.251 0.714 RESID 47 (K): N 119.092 119.092 122.391 -3.299 RESID 47 (K): HA 4.148 4.148 4.148 0.000 RESID 47 (K): C 179.140 179.140 179.317 -0.177 RESID 47 (K): CA 59.600 59.600 59.540 0.060 RESID 47 (K): CB 32.380 32.380 31.991 0.390 RESID 47 (K): H 7.570 7.570 8.328 -0.758 RESID 48 (F): N 118.804 118.804 118.336 0.468 RESID 48 (F): HA 3.895 3.895 4.429 -0.534 RESID 48 (F): C 177.500 177.500 177.921 -0.421 RESID 48 (F): CA 62.250 62.250 58.240 4.010 RESID 48 (F): CB 40.060 40.060 38.660 1.400 RESID 48 (F): H 8.078 8.078 7.994 0.084 RESID 49 (F): N 118.774 118.774 122.682 -3.908 RESID 49 (F): HA 3.800 3.800 4.278 -0.478 RESID 49 (F): C 174.500 174.500 177.270 -2.770 RESID 49 (F): CA 63.160 63.160 60.832 2.328 RESID 49 (F): CB 38.850 38.850 39.587 -0.737 RESID 49 (F): H 9.302 9.302 8.048 1.254 RESID 50 (D): N 115.369 115.369 120.970 -5.601 RESID 50 (D): HA 4.754 4.754 4.293 0.461 RESID 50 (D): C 176.390 176.390 177.650 -1.260 RESID 50 (D): CA 54.540 54.540 56.751 -2.211 RESID 50 (D): CB 41.590 41.590 40.885 0.705 RESID 50 (D): H 7.704 7.704 8.667 -0.963 RESID 51 (D): N 122.112 122.112 118.646 3.466 RESID 51 (D): HA 4.495 4.495 4.399 0.096 RESID 51 (D): C 178.340 178.340 175.963 2.377 RESID 51 (D): CA 54.170 54.170 54.183 -0.013 RESID 51 (D): CB 42.800 42.800 40.657 2.143 RESID 51 (D): H 7.152 7.152 7.839 -0.687 RESID 52 (A): N 132.490 132.490 117.943 14.547 RESID 52 (A): HA 3.983 3.983 3.786 0.197 RESID 52 (A): C 180.230 180.230 176.997 3.233 RESID 52 (A): CA 55.320 55.320 53.264 2.056 RESID 52 (A): CB 18.849 18.849 17.055 1.794 RESID 52 (A): H 9.237 9.237 7.305 1.932 RESID 53 (K): N 115.706 115.706 120.127 -4.421 RESID 53 (K): HA 4.198 4.198 4.157 0.041 RESID 53 (K): C 178.610 178.610 177.097 1.513 RESID 53 (K): CA 57.516 57.516 56.117 1.399 RESID 53 (K): CB 32.541 32.541 32.504 0.037 RESID 53 (K): H 9.529 9.529 7.964 1.565 RESID 54 (S): N 113.307 113.307 117.866 -4.559 RESID 54 (S): HA 3.820 3.820 4.113 -0.293 RESID 54 (S): C 175.130 175.130 175.513 -0.383 RESID 54 (S): CA 58.380 58.380 58.530 -0.150 RESID 54 (S): CB 63.740 63.740 62.244 1.496 RESID 54 (S): H 8.475 8.475 9.056 -0.581 RESID 55 (T): N 117.143 117.143 117.880 -0.737 RESID 55 (T): HA 3.570 3.570 3.976 -0.406 RESID 55 (T): CA 70.110 70.110 67.934 2.176 RESID 55 (T): CB 66.730 66.730 67.409 -0.679 RESID 55 (T): H 7.345 7.345 8.626 -1.281 RESID 56 (P): HA 4.685 4.685 4.476 0.209 RESID 56 (P): C 177.270 177.270 178.106 -0.836 RESID 56 (P): CA 65.560 65.560 63.775 1.785 RESID 56 (P): CB 31.554 31.554 30.928 0.626 RESID 57 (L): N 116.602 116.602 122.003 -5.401 RESID 57 (L): HA 4.528 4.528 3.952 0.576 RESID 57 (L): C 176.870 176.870 178.286 -1.416 RESID 57 (L): CA 54.527 54.527 57.969 -3.442 RESID 57 (L): CB 44.870 44.870 41.485 3.385 RESID 57 (L): H 8.410 8.410 8.447 -0.037 RESID 58 (R): N 117.730 117.730 117.477 0.253 RESID 58 (R): HA 3.816 3.816 4.101 -0.285 RESID 58 (R): C 176.710 176.710 178.349 -1.639 RESID 58 (R): CA 62.480 62.480 57.403 5.077 RESID 58 (R): CB 30.985 30.985 29.791 1.194 RESID 58 (R): H 7.307 7.307 7.482 -0.175 RESID 59 (L): N 119.360 119.360 121.415 -2.055 RESID 59 (L): HA 4.217 4.217 4.124 0.093 RESID 59 (L): C 178.830 178.830 177.944 0.886 RESID 59 (L): CA 58.230 58.230 58.780 -0.550 RESID 59 (L): CB 41.360 41.360 41.957 -0.597 RESID 59 (L): H 8.927 8.927 8.466 0.461 RESID 60 (R): N 117.051 117.051 118.536 -1.485 RESID 60 (R): HA 4.271 4.271 3.969 0.302 RESID 60 (R): C 179.900 179.900 178.799 1.101 RESID 60 (R): CA 59.480 59.480 59.602 -0.122 RESID 60 (R): CB 30.650 30.650 29.626 1.024 RESID 60 (R): H 8.298 8.298 8.280 0.017 RESID 61 (L): N 121.560 121.560 119.694 1.866 RESID 61 (L): HA 3.980 3.980 4.020 -0.040 RESID 61 (L): C 180.120 180.120 178.932 1.188 RESID 61 (L): CA 58.330 58.330 57.971 0.359 RESID 61 (L): CB 41.640 41.640 41.489 0.151 RESID 61 (L): H 8.416 8.416 7.390 1.026 RESID 62 (Y): N 123.523 123.523 120.349 3.174 RESID 62 (Y): HA 3.949 3.949 4.049 -0.100 RESID 62 (Y): C 176.620 176.620 177.601 -0.981 RESID 62 (Y): CA 62.940 62.940 61.263 1.677 RESID 62 (Y): CB 38.540 38.540 38.053 0.487 RESID 62 (Y): H 9.475 9.475 8.441 1.034 RESID 63 (D): N 118.115 118.115 118.399 -0.284 RESID 63 (D): HA 4.371 4.371 3.466 0.905 RESID 63 (D): C 178.850 178.850 177.832 1.018 RESID 63 (D): CA 57.250 57.250 56.426 0.824 RESID 63 (D): CB 41.830 41.830 41.126 0.704 RESID 63 (D): H 9.316 9.316 8.017 1.299 RESID 64 (N): N 112.269 112.269 114.682 -2.413 RESID 64 (N): HA 4.740 4.740 4.789 -0.049 RESID 64 (N): C 173.600 173.600 174.784 -1.184 RESID 64 (N): CA 54.390 54.390 52.977 1.413 RESID 64 (N): CB 40.582 40.582 40.020 0.562 RESID 64 (N): H 8.247 8.247 8.260 -0.013 RESID 65 (F): N 117.496 117.496 121.531 -4.035 RESID 65 (F): HA 4.951 4.951 4.875 0.076 RESID 65 (F): C 173.620 173.620 176.378 -2.758 RESID 65 (F): CA 58.411 58.411 60.440 -2.029 RESID 65 (F): CB 41.930 41.930 41.190 0.741 RESID 65 (F): H 7.862 7.862 8.134 -0.272 RESID 66 (V): N 117.620 117.620 120.039 -2.419 RESID 66 (V): HA 2.413 2.413 2.234 0.179 RESID 66 (V): C 176.390 176.390 177.219 -0.829 RESID 66 (V): CA 65.490 65.490 65.296 0.194 RESID 66 (V): CB 30.340 30.340 30.519 -0.179 RESID 66 (V): H 7.831 7.831 8.807 -0.976 RESID 67 (S): N 110.222 110.222 115.347 -5.125 RESID 67 (S): HA 3.415 3.415 2.210 1.205 RESID 67 (S): C 174.940 174.940 175.981 -1.041 RESID 67 (S): CA 60.310 60.310 60.146 0.164 RESID 67 (S): CB 62.740 62.740 62.049 0.691 RESID 67 (S): H 7.379 7.379 7.605 -0.226 RESID 68 (K): N 118.440 118.440 120.758 -2.318 RESID 68 (K): HA 4.138 4.138 4.020 0.118 RESID 68 (K): C 177.590 177.590 176.792 0.798 RESID 68 (K): CA 56.777 56.777 57.052 -0.275 RESID 68 (K): CB 31.650 31.650 32.405 -0.755 RESID 68 (K): H 7.125 7.125 7.520 -0.395 RESID 69 (F): N 113.589 113.589 111.334 2.255 RESID 69 (F): HA 4.838 4.838 4.539 0.299 RESID 69 (F): C 175.910 175.910 175.686 0.224 RESID 69 (F): CA 56.180 56.180 55.232 0.948 RESID 69 (F): CB 37.750 37.750 37.512 0.238 RESID 69 (F): H 7.276 7.276 7.066 0.210 RESID 70 (Y): N 120.233 120.233 122.502 -2.269 RESID 70 (Y): HA 3.890 3.890 4.131 -0.241 RESID 70 (Y): C 173.710 173.710 177.886 -4.176 RESID 70 (Y): CA 60.020 60.020 62.593 -2.573 RESID 70 (Y): CB 37.590 37.590 37.934 -0.344 RESID 70 (Y): H 7.055 7.055 7.126 -0.071 RESID 71 (D): N 115.241 115.241 114.444 0.797 RESID 71 (D): HA 4.046 4.046 4.818 -0.772 RESID 71 (D): C 176.500 176.500 177.307 -0.807 RESID 71 (D): CA 53.490 53.490 55.063 -1.573 RESID 71 (D): CB 39.930 39.930 40.657 -0.727 RESID 71 (D): H 8.193 8.193 8.710 -0.517 RESID 72 (K): N 117.453 117.453 117.615 -0.162 RESID 72 (K): HA 3.965 3.965 4.363 -0.398 RESID 72 (K): C 175.720 175.720 176.763 -1.043 RESID 72 (K): CA 54.580 54.580 56.381 -1.801 RESID 72 (K): CB 32.880 32.880 32.529 0.351 RESID 72 (K): H 7.737 7.737 8.004 -0.267 RESID 73 (I): N 112.683 112.683 114.270 -1.587 RESID 73 (I): HA 4.490 4.490 4.639 -0.149 RESID 73 (I): C 174.170 174.170 174.342 -0.172 RESID 73 (I): CA 58.390 58.390 58.636 -0.246 RESID 73 (I): CB 40.700 40.700 40.608 0.092 RESID 73 (I): H 6.776 6.776 7.389 -0.613 RESID 74 (N): N 122.212 122.212 119.312 2.900 RESID 74 (N): HA 4.379 4.379 4.642 -0.263 RESID 74 (N): C 176.870 176.870 176.609 0.261 RESID 74 (N): CA 55.140 55.140 53.651 1.489 RESID 74 (N): CB 39.900 39.900 38.588 1.312 RESID 74 (N): H 8.615 8.615 8.546 0.069 RESID 75 (Q): N 125.170 125.170 127.091 -1.921 RESID 75 (Q): HA 4.178 4.178 3.755 0.423 RESID 75 (Q): C 176.850 176.850 177.007 -0.157 RESID 75 (Q): CA 59.660 59.660 58.861 0.799 RESID 75 (Q): CB 29.240 29.240 28.391 0.849 RESID 75 (Q): H 9.034 9.034 8.809 0.225 RESID 76 (L): N 117.920 117.920 117.705 0.215 RESID 76 (L): HA 3.965 3.965 3.993 -0.028 RESID 76 (L): C 179.680 179.680 178.626 1.054 RESID 76 (L): CA 57.470 57.470 56.575 0.895 RESID 76 (L): CB 40.460 40.460 41.592 -1.132 RESID 76 (L): H 8.090 8.090 7.888 0.202 RESID 77 (S): N 116.225 116.225 116.434 -0.209 RESID 77 (S): HA 3.922 3.922 3.746 0.176 RESID 77 (S): C 172.930 172.930 175.772 -2.842 RESID 77 (S): CA 62.290 62.290 61.536 0.754 RESID 77 (S): CB 62.500 62.500 62.789 -0.290 RESID 77 (S): H 7.510 7.510 7.486 0.024 RESID 78 (V): N 117.910 117.910 121.562 -3.652 RESID 78 (V): HA 3.144 3.144 3.260 -0.116 RESID 78 (V): C 177.380 177.380 176.879 0.501 RESID 78 (V): CA 67.540 67.540 65.639 1.901 RESID 78 (V): CB 31.660 31.660 31.998 -0.338 RESID 78 (V): H 7.315 7.315 7.248 0.067 RESID 79 (V): N 115.795 115.795 119.028 -3.233 RESID 79 (V): HA 3.296 3.296 3.596 -0.300 RESID 79 (V): C 177.190 177.190 177.626 -0.436 RESID 79 (V): CA 67.010 67.010 66.093 0.917 RESID 79 (V): CB 31.760 31.760 30.947 0.813 RESID 79 (V): H 7.571 7.571 7.565 0.006 RESID 80 (K): N 119.090 119.090 121.506 -2.416 RESID 80 (K): HA 3.770 3.770 3.926 -0.156 RESID 80 (K): C 180.080 180.080 178.915 1.165 RESID 80 (K): CA 60.410 60.410 59.858 0.552 RESID 80 (K): CB 31.495 31.495 31.982 -0.487 RESID 80 (K): H 7.762 7.762 7.800 -0.038 RESID 81 (Y): N 120.664 120.664 118.130 2.534 RESID 81 (Y): HA 3.760 3.760 4.068 -0.308 RESID 81 (Y): C 178.834 178.834 178.363 0.471 RESID 81 (Y): CA 57.120 57.120 59.290 -2.170 RESID 81 (Y): CB 35.720 35.720 37.231 -1.511 RESID 81 (Y): H 8.320 8.320 7.517 0.803 RESID 82 (L): N 122.470 122.470 120.302 2.168 RESID 82 (L): HA 3.246 3.246 3.829 -0.583 RESID 82 (L): C 178.815 178.815 178.510 0.305 RESID 82 (L): CA 57.860 57.860 57.857 0.003 RESID 82 (L): CB 39.270 39.270 41.170 -1.900 RESID 82 (L): H 7.958 7.958 7.533 0.425 RESID 83 (L): N 119.300 119.300 120.377 -1.077 RESID 83 (L): HA 3.709 3.709 3.785 -0.076 RESID 83 (L): C 177.820 177.820 178.817 -0.997 RESID 83 (L): CA 58.710 58.710 59.119 -0.409 RESID 83 (L): CB 39.710 39.710 41.206 -1.496 RESID 83 (L): H 8.892 8.892 8.502 0.390 RESID 84 (A): N 119.895 119.895 119.464 0.431 RESID 84 (A): HA 4.248 4.248 4.041 0.207 RESID 84 (A): C 180.330 180.330 179.964 0.366 RESID 84 (A): CA 54.730 54.730 55.380 -0.650 RESID 84 (A): CB 18.810 18.810 18.110 0.700 RESID 84 (A): H 8.169 8.169 8.288 -0.119 RESID 85 (S): N 115.940 115.940 115.980 -0.040 RESID 85 (S): HA 4.343 4.343 4.198 0.145 RESID 85 (S): C 173.900 173.900 176.513 -2.613 RESID 85 (S): CA 60.480 60.480 62.565 -2.085 RESID 85 (S): CB 63.200 63.200 63.188 0.012 RESID 85 (S): H 7.820 7.820 7.822 -0.002 RESID 86 (L): N 118.282 118.282 121.153 -2.871 RESID 86 (L): HA 4.225 4.225 4.283 -0.058 RESID 86 (L): C 178.170 178.170 177.711 0.459 RESID 86 (L): CA 54.610 54.610 55.913 -1.302 RESID 86 (L): CB 42.156 42.156 41.903 0.253 RESID 86 (L): H 7.568 7.568 8.147 -0.579 RESID 87 (K): N 121.521 121.521 117.385 4.136 RESID 87 (K): HA 4.028 4.028 4.120 -0.092 RESID 87 (K): C 176.880 176.880 177.870 -0.990 RESID 87 (K): CA 59.176 59.176 58.505 0.670 RESID 87 (K): CB 32.259 32.259 32.362 -0.103 RESID 87 (K): H 7.125 7.125 8.140 -1.015 RESID 88 (D): N 117.605 117.605 117.819 -0.214 RESID 88 (D): HA 4.668 4.668 4.599 0.069 RESID 88 (D): C 175.600 175.600 176.582 -0.982 RESID 88 (D): CA 54.600 54.600 55.548 -0.948 RESID 88 (D): CB 40.867 40.867 41.763 -0.896 RESID 88 (D): H 8.358 8.358 7.877 0.481 RESID 89 (S): N 113.811 113.811 115.974 -2.163 RESID 89 (S): HA 4.237 4.237 4.270 -0.033 RESID 89 (S): C 176.040 176.040 175.660 0.380 RESID 89 (S): CA 58.260 58.260 59.104 -0.844 RESID 89 (S): CB 63.831 63.831 63.749 0.082 RESID 89 (S): H 7.561 7.561 7.613 -0.052 RESID 90 (K): N 125.490 125.490 121.893 3.597 RESID 90 (K): HA 4.105 4.105 4.148 -0.043 RESID 90 (K): C 175.110 175.110 175.068 0.042 RESID 90 (K): CA 55.080 55.080 56.400 -1.320 RESID 90 (K): CB 32.142 32.142 30.711 1.431 RESID 90 (K): H 8.723 8.723 8.501 0.222 RESID 91 (D): N 120.393 120.393 118.943 1.450 RESID 91 (D): HA 4.651 4.651 4.495 0.156 RESID 91 (D): C 176.100 176.100 174.034 2.066 RESID 91 (D): CA 52.200 52.200 53.178 -0.978 RESID 91 (D): CB 40.700 40.700 43.147 -2.446 RESID 91 (D): H 7.924 7.924 7.194 0.730 RESID 92 (F): N 122.620 122.620 118.501 4.119 RESID 92 (F): HA 4.364 4.364 4.866 -0.502 RESID 92 (F): CA 60.200 60.200 57.169 3.031 RESID 92 (F): CB 39.800 39.800 40.462 -0.662 RESID 92 (F): H 7.823 7.823 8.464 -0.641 RESID 93 (D): N 117.970 117.970 121.824 -3.854 RESID 93 (D): HA 4.471 4.471 4.858 -0.387 RESID 93 (D): C 179.160 179.160 177.900 1.260 RESID 93 (D): CA 57.860 57.860 56.143 1.717 RESID 93 (D): CB 40.310 40.310 42.312 -2.002 RESID 93 (D): H 8.309 8.309 9.153 -0.844 RESID 94 (E): N 123.150 123.150 120.772 2.378 RESID 94 (E): HA 4.136 4.136 4.074 0.062 RESID 94 (E): C 178.700 178.700 178.966 -0.266 RESID 94 (E): CA 59.340 59.340 59.747 -0.407 RESID 94 (E): CB 29.860 29.860 29.427 0.433 RESID 94 (E): H 7.884 7.884 9.187 -1.303 RESID 95 (S): N 115.910 115.910 115.923 -0.013 RESID 95 (S): HA 4.326 4.326 4.121 0.205 RESID 95 (S): C 175.360 175.360 176.485 -1.125 RESID 95 (S): CA 62.500 62.500 61.807 0.693 RESID 95 (S): CB 62.230 62.230 62.954 -0.724 RESID 95 (S): H 8.181 8.181 8.385 -0.204 RESID 96 (L): N 119.630 119.630 121.948 -2.318 RESID 96 (L): HA 3.900 3.900 4.144 -0.244 RESID 96 (L): C 178.170 178.170 178.424 -0.254 RESID 96 (L): CA 58.330 58.330 58.323 0.007 RESID 96 (L): CB 41.550 41.550 41.747 -0.197 RESID 96 (L): H 8.238 8.238 7.642 0.596 RESID 97 (K): N 120.131 120.131 120.101 0.030 RESID 97 (K): HA 4.063 4.063 3.903 0.160 RESID 97 (K): C 178.800 178.800 179.277 -0.477 RESID 97 (K): CA 59.460 59.460 60.258 -0.798 RESID 97 (K): CB 31.660 31.660 32.281 -0.621 RESID 97 (K): H 7.585 7.585 7.683 -0.098 RESID 98 (Y): N 117.727 117.727 118.977 -1.250 RESID 98 (Y): HA 4.060 4.060 4.260 -0.200 RESID 98 (Y): C 179.900 179.900 178.413 1.487 RESID 98 (Y): CA 63.130 63.130 62.340 0.790 RESID 98 (Y): CB 39.240 39.240 38.453 0.787 RESID 98 (Y): H 8.034 8.034 8.684 -0.650 RESID 99 (L): N 120.667 120.667 119.971 0.696 RESID 99 (L): HA 3.908 3.908 3.944 -0.036 RESID 99 (L): C 177.440 177.440 178.836 -1.396 RESID 99 (L): CA 58.560 58.560 58.574 -0.014 RESID 99 (L): CB 42.040 42.040 41.691 0.349 RESID 99 (L): H 8.224 8.224 8.278 -0.054 RESID 100 (D): N 119.480 119.480 119.723 -0.243 RESID 100 (D): HA 4.330 4.330 4.318 0.012 RESID 100 (D): C 179.770 179.770 177.963 1.807 RESID 100 (D): CA 57.530 57.530 57.846 -0.316 RESID 100 (D): CB 40.844 40.844 40.781 0.063 RESID 100 (D): H 8.606 8.606 8.522 0.084 RESID 101 (D): N 120.060 120.060 120.252 -0.192 RESID 101 (D): HA 4.365 4.365 4.384 -0.019 RESID 101 (D): C 178.410 178.410 178.330 0.080 RESID 101 (D): CA 57.020 57.020 57.281 -0.261 RESID 101 (D): CB 40.340 40.340 40.950 -0.610 RESID 101 (D): H 8.459 8.459 8.054 0.405 RESID 102 (L): N 121.600 121.600 121.171 0.429 RESID 102 (L): HA 3.897 3.897 4.054 -0.157 RESID 102 (L): C 178.890 178.890 178.089 0.801 RESID 102 (L): CA 57.238 57.238 57.494 -0.256 RESID 102 (L): CB 39.830 39.830 41.929 -2.099 RESID 102 (L): H 7.698 7.698 8.271 -0.573 RESID 103 (K): N 119.150 119.150 120.122 -0.972 RESID 103 (K): HA 3.601 3.601 3.993 -0.392 RESID 103 (K): C 177.630 177.630 178.508 -0.878 RESID 103 (K): CA 60.630 60.630 59.853 0.777 RESID 103 (K): CB 32.340 32.340 32.255 0.085 RESID 103 (K): H 8.128 8.128 8.524 -0.396 RESID 104 (A): N 119.949 119.949 122.223 -2.274 RESID 104 (A): HA 4.211 4.211 4.072 0.139 RESID 104 (A): C 179.710 179.710 180.097 -0.387 RESID 104 (A): CA 55.120 55.120 54.821 0.299 RESID 104 (A): CB 17.844 17.844 18.153 -0.309 RESID 104 (A): H 8.119 8.119 8.065 0.054 RESID 105 (Q): N 119.420 119.420 118.270 1.150 RESID 105 (Q): HA 4.079 4.079 3.887 0.192 RESID 105 (Q): C 179.850 179.850 178.386 1.464 RESID 105 (Q): CA 58.910 58.910 58.255 0.655 RESID 105 (Q): CB 27.850 27.850 27.918 -0.068 RESID 105 (Q): H 8.023 8.023 7.661 0.362 RESID 106 (F): N 119.920 119.920 119.157 0.763 RESID 106 (F): HA 4.340 4.340 4.227 0.113 RESID 106 (F): C 178.010 178.010 178.038 -0.028 RESID 106 (F): CA 57.330 57.330 61.026 -3.696 RESID 106 (F): CB 37.200 37.200 38.574 -1.374 RESID 106 (F): H 8.541 8.541 7.604 0.937 RESID 107 (Q): N 118.943 118.943 119.373 -0.430 RESID 107 (Q): HA 4.094 4.094 4.029 0.065 RESID 107 (Q): C 179.370 179.370 178.459 0.911 RESID 107 (Q): CA 59.270 59.270 59.344 -0.074 RESID 107 (Q): CB 28.490 28.490 28.591 -0.101 RESID 107 (Q): H 8.753 8.753 8.618 0.135 RESID 108 (E): N 121.230 121.230 118.285 2.945 RESID 108 (E): HA 4.141 4.141 4.210 -0.069 RESID 108 (E): C 179.460 179.460 178.360 1.100 RESID 108 (E): CA 59.100 59.100 58.201 0.899 RESID 108 (E): CB 29.220 29.220 29.752 -0.531 RESID 108 (E): H 8.183 8.183 7.867 0.316 RESID 109 (L): N 120.196 120.196 120.325 -0.129 RESID 109 (L): HA 4.087 4.087 4.155 -0.068 RESID 109 (L): C 179.600 179.600 178.711 0.889 RESID 109 (L): CA 58.010 58.010 57.315 0.695 RESID 109 (L): CB 41.660 41.660 41.742 -0.082 RESID 109 (L): H 7.988 7.988 7.201 0.787 RESID 110 (D): N 119.355 119.355 120.793 -1.438 RESID 110 (D): HA 4.594 4.594 4.266 0.328 RESID 110 (D): C 178.110 178.110 177.882 0.228 RESID 110 (D): CA 56.360 56.360 57.812 -1.452 RESID 110 (D): CB 40.220 40.220 40.840 -0.619 RESID 110 (D): H 7.962 7.962 8.600 -0.638 RESID 111 (S): N 115.990 115.990 111.265 4.725 RESID 111 (S): HA 4.345 4.345 4.302 0.043 RESID 111 (S): C 175.640 175.640 175.215 0.425 RESID 111 (S): CA 60.490 60.490 60.039 0.451 RESID 111 (S): CB 63.225 63.225 63.064 0.161 RESID 111 (S): H 8.067 8.067 8.362 -0.295 RESID 112 (K): N 120.764 120.764 120.031 0.733 RESID 112 (K): HA 4.314 4.314 4.484 -0.170 RESID 112 (K): C 176.940 176.940 177.915 -0.975 RESID 112 (K): CA 56.927 56.927 57.174 -0.247 RESID 112 (K): CB 32.559 32.559 33.748 -1.189 RESID 112 (K): H 7.734 7.734 7.759 -0.025 RESID 113 (K): N 119.910 119.910 118.861 1.049 RESID 113 (K): HA 4.247 4.247 4.266 -0.019 RESID 113 (K): C 176.870 176.870 177.084 -0.214 RESID 113 (K): CA 57.011 57.011 58.266 -1.255 RESID 113 (K): CB 32.518 32.518 32.824 -0.306 RESID 113 (K): H 7.836 7.836 8.163 -0.327 RESID 114 (Q): N 120.303 120.303 117.850 2.453 RESID 114 (Q): HA 4.289 4.289 4.492 -0.203 RESID 114 (Q): CA 56.330 56.330 54.290 2.040 RESID 114 (Q): CB 29.180 29.180 31.599 -2.419 RESID 114 (Q): H 8.333 8.333 7.917 0.416 RESID 115 (R): N 121.335 121.335 115.881 5.454 RESID 115 (R): HA 4.306 4.306 4.155 0.151 RESID 115 (R): CA 56.610 56.610 56.500 0.110 RESID 115 (R): CB 30.640 30.640 27.616 3.024 RESID 115 (R): H 8.347 8.347 8.696 -0.349 RESID 116 (N): HA 4.785 4.785 4.523 0.262 RESID 116 (N): C 175.130 175.130 175.457 -0.327 RESID 116 (N): CA 53.100 53.100 55.011 -1.911 RESID 116 (N): CB 39.090 39.090 38.536 0.554 RESID 117 (N): N 118.260 118.260 114.846 3.414 RESID 117 (N): HA 4.711 4.711 4.883 -0.172 RESID 117 (N): C 175.610 175.610 176.060 -0.450 RESID 117 (N): CA 53.230 53.230 52.071 1.159 RESID 117 (N): CB 38.729 38.729 40.068 -1.339 RESID 117 (N): H 8.428 8.428 7.662 0.766 RESID 118 (G): N 109.052 109.052 108.269 0.783 RESID 118 (G): C 174.210 174.210 174.498 -0.288 RESID 118 (G): CA 45.415 45.415 45.222 0.193 RESID 118 (G): H 8.486 8.486 8.541 -0.055 RESID 119 (S): N 115.711 115.711 117.849 -2.138 RESID 119 (S): HA 4.450 4.450 4.345 0.105 RESID 119 (S): C 174.290 174.290 174.782 -0.492 RESID 119 (S): CA 58.450 58.450 58.782 -0.332 RESID 119 (S): CB 63.940 63.940 63.860 0.080 RESID 119 (S): H 8.027 8.027 7.318 0.709 RESID 120 (K): N 122.990 122.990 123.723 -0.733 RESID 120 (K): HA 4.313 4.313 4.244 0.069 RESID 120 (K): CA 56.070 56.070 56.048 0.022 RESID 120 (K): CB 32.780 32.780 32.873 -0.093 RESID 120 (K): H 8.446 8.446 8.336 0.110 RESID 121 (D): N 121.190 121.190 119.818 1.372 RESID 121 (D): HA 4.594 4.594 4.507 0.087 RESID 121 (D): CA 54.800 54.800 55.570 -0.770 RESID 121 (D): CB 41.770 41.770 41.201 0.569 RESID 121 (D): H 8.194 8.194 8.502 -0.308 RESID 122 (H): HA 4.839 4.839 4.884 -0.045 RESID 122 (H): C 175.170 175.170 174.069 1.101 RESID 122 (H): CA 56.490 56.490 55.891 0.599 RESID 122 (H): CB 28.010 28.010 30.372 -2.361 RESID 123 (G): N 109.174 109.174 108.320 0.854 RESID 123 (G): C 175.700 175.700 172.355 3.345 RESID 123 (G): CA 47.260 47.260 45.231 2.029 RESID 123 (G): H 8.617 8.617 8.322 0.295 RESID 124 (D): N 120.900 120.900 117.276 3.624 RESID 124 (D): HA 4.435 4.435 4.771 -0.336 RESID 124 (D): C 176.890 176.890 175.133 1.757 RESID 124 (D): CA 56.900 56.900 52.744 4.156 RESID 124 (D): CB 40.170 40.170 42.659 -2.489 RESID 124 (D): H 8.704 8.704 8.207 0.497 RESID 125 (G): N 109.476 109.476 109.606 -0.130 RESID 125 (G): C 174.840 174.840 174.817 0.023 RESID 125 (G): CA 47.150 47.150 45.215 1.935 RESID 125 (G): H 8.436 8.436 8.171 0.265 RESID 126 (I): N 121.826 121.826 122.043 -0.217 RESID 126 (I): HA 3.657 3.657 3.782 -0.125 RESID 126 (I): C 179.600 179.600 176.887 2.713 RESID 126 (I): CA 66.200 66.200 64.125 2.075 RESID 126 (I): CB 38.080 38.080 37.581 0.499 RESID 126 (I): H 8.469 8.469 7.841 0.628 RESID 127 (L): N 119.710 119.710 122.914 -3.204 RESID 127 (L): HA 4.228 4.228 4.070 0.158 RESID 127 (L): C 180.380 180.380 178.333 2.047 RESID 127 (L): CA 58.290 58.290 58.089 0.201 RESID 127 (L): CB 41.900 41.900 41.466 0.434 RESID 127 (L): H 7.955 7.955 7.536 0.419 RESID 128 (L): N 119.500 119.500 119.979 -0.479 RESID 128 (L): HA 4.222 4.222 3.934 0.288 RESID 128 (L): C 176.100 176.100 178.571 -2.471 RESID 128 (L): CA 57.840 57.840 58.028 -0.188 RESID 128 (L): CB 42.300 42.300 41.176 1.124 RESID 128 (L): H 7.482 7.482 8.253 -0.771 RESID 129 (I): N 121.176 121.176 119.264 1.912 RESID 129 (I): HA 3.440 3.440 3.536 -0.096 RESID 129 (I): C 177.590 177.590 177.803 -0.213 RESID 129 (I): CA 66.530 66.530 65.831 0.699 RESID 129 (I): CB 38.090 38.090 37.492 0.598 RESID 129 (I): H 8.238 8.238 7.590 0.648 RESID 130 (D): N 120.580 120.580 120.552 0.028 RESID 130 (D): HA 4.561 4.561 4.335 0.226 RESID 130 (D): C 180.380 180.380 178.458 1.922 RESID 130 (D): CA 58.010 58.010 57.747 0.263 RESID 130 (D): CB 39.800 39.800 40.830 -1.030 RESID 130 (D): H 9.175 9.175 8.658 0.517 RESID 131 (S): N 117.055 117.055 116.153 0.902 RESID 131 (S): HA 4.350 4.350 4.152 0.198 RESID 131 (S): CA 61.610 61.610 62.278 -0.668 RESID 131 (S): CB 62.670 62.670 62.920 -0.250 RESID 131 (S): H 8.147 8.147 8.154 -0.007 RESID 132 (E): N 125.100 125.100 121.866 3.234 RESID 132 (E): HA 4.076 4.076 4.147 -0.071 RESID 132 (E): C 178.170 178.170 179.254 -1.084 RESID 132 (E): CA 58.250 58.250 59.283 -1.033 RESID 132 (E): CB 29.240 29.240 29.567 -0.327 RESID 132 (E): H 7.992 7.992 8.204 -0.212 RESID 133 (I): N 126.599 126.599 117.870 8.729 RESID 133 (I): HA 3.418 3.418 3.874 -0.456 RESID 133 (I): C 177.100 177.100 177.608 -0.508 RESID 133 (I): CA 66.950 66.950 64.995 1.955 RESID 133 (I): CB 38.390 38.390 37.447 0.943 RESID 133 (I): H 9.336 9.336 8.068 1.268 RESID 134 (A): N 120.800 120.800 123.598 -2.798 RESID 134 (A): HA 4.192 4.192 4.018 0.174 RESID 134 (A): C 180.640 180.640 179.663 0.977 RESID 134 (A): CA 55.400 55.400 55.346 0.054 RESID 134 (A): CB 17.460 17.460 18.107 -0.647 RESID 134 (A): H 7.846 7.846 8.484 -0.638 RESID 135 (R): N 118.650 118.650 118.624 0.026 RESID 135 (R): HA 3.970 3.970 4.004 -0.034 RESID 135 (R): C 178.830 178.830 178.984 -0.154 RESID 135 (R): CA 59.460 59.460 59.836 -0.376 RESID 135 (R): CB 31.040 31.040 30.262 0.777 RESID 135 (R): H 7.906 7.906 8.519 -0.613 RESID 136 (T): N 117.218 117.218 116.851 0.367 RESID 136 (T): HA 3.688 3.688 4.076 -0.388 RESID 136 (T): C 176.190 176.190 176.343 -0.153 RESID 136 (T): CA 67.480 67.480 66.911 0.569 RESID 136 (T): CB 67.920 67.920 68.501 -0.581 RESID 136 (T): H 8.228 8.228 8.360 -0.132 RESID 137 (Y): N 121.070 121.070 123.928 -2.858 RESID 137 (Y): HA 4.060 4.060 4.259 -0.199 RESID 137 (Y): C 178.380 178.380 177.477 0.903 RESID 137 (Y): CA 62.860 62.860 61.889 0.971 RESID 137 (Y): CB 37.870 37.870 38.594 -0.724 RESID 137 (Y): H 8.485 8.485 8.287 0.198 RESID 138 (L): N 119.140 119.140 121.913 -2.773 RESID 138 (L): HA 4.030 4.030 4.051 -0.021 RESID 138 (L): CA 57.520 57.520 57.466 0.054 RESID 138 (L): CB 41.950 41.950 41.523 0.427 RESID 138 (L): H 7.524 7.524 8.524 -1.000 RESID 139 (L): N 119.980 119.980 119.538 0.442 RESID 139 (L): HA 3.967 3.967 3.903 0.064 RESID 139 (L): CA 57.310 57.310 57.489 -0.179 RESID 139 (L): CB 41.490 41.490 41.788 -0.298 RESID 139 (L): H 7.608 7.608 8.161 -0.552 RESID 140 (K): N 118.940 118.940 115.390 3.550 RESID 140 (K): HA 3.691 3.691 4.116 -0.425 RESID 140 (K): CA 58.660 58.660 56.352 2.308 RESID 140 (K): CB 32.590 32.590 31.841 0.749 RESID 140 (K): H 7.858 7.858 7.528 0.330 RESID 141 (N): N 116.896 116.896 120.178 -3.282 RESID 141 (N): HA 4.551 4.551 4.509 0.042 RESID 141 (N): CA 54.600 54.600 53.956 0.644 RESID 141 (N): CB 38.550 38.550 39.711 -1.161 RESID 141 (N): H 8.011 8.011 7.597 0.414 RESID 142 (D): N 120.270 120.270 126.226 -5.956 RESID 142 (D): HA 4.562 4.562 4.653 -0.091 RESID 142 (D): CA 55.800 55.800 53.303 2.497 RESID 142 (D): CB 40.920 40.920 39.301 1.619 RESID 142 (D): H 8.012 8.012 8.827 -0.815 RESID 143 (L): N 120.828 120.828 123.409 -2.581 RESID 143 (L): HA 4.290 4.290 4.117 0.173 RESID 143 (L): CA 56.490 56.490 57.171 -0.681 RESID 143 (L): CB 42.370 42.370 42.212 0.158 RESID 143 (L): H 7.844 7.844 7.922 -0.078 RESID 144 (V): N 119.340 119.340 113.899 5.441 RESID 144 (V): HA 3.958 3.958 3.595 0.363 RESID 144 (V): CA 63.680 63.680 65.224 -1.544 RESID 144 (V): CB 32.170 32.170 31.113 1.057 RESID 144 (V): H 7.870 7.870 7.782 0.088 RESID 145 (K): N 119.706 119.706 118.975 0.731 RESID 145 (K): HA 4.219 4.219 4.079 0.140 RESID 145 (K): CA 57.090 57.090 58.351 -1.261 RESID 145 (K): CB 33.040 33.040 32.113 0.927 RESID 145 (K): H 8.029 8.029 8.137 -0.108 RESID 146 (A): N 123.501 123.501 118.677 4.824 RESID 146 (A): HA 4.238 4.238 4.785 -0.547 RESID 146 (A): CA 53.170 53.170 50.898 2.272 RESID 146 (A): CB 18.860 18.860 20.395 -1.535 RESID 146 (A): H 8.113 8.113 7.868 0.245 RESID 147 (R): N 119.440 119.440 119.644 -0.204 RESID 147 (R): CA 56.950 56.950 54.677 2.273 RESID 147 (R): CB 31.590 31.590 31.384 0.206 RESID 147 (R): H 8.148 8.148 7.580 0.568 RESID 148 (D): N 120.550 120.550 120.855 -0.305 RESID 148 (D): HA 4.560 4.560 4.237 0.323 RESID 148 (D): CA 54.780 54.780 56.406 -1.626 RESID 148 (D): CB 40.880 40.880 40.965 -0.085 RESID 148 (D): H 8.241 8.241 8.762 -0.521 RESID 149 (L): N 121.270 121.270 117.932 3.338 RESID 149 (L): HA 4.234 4.234 4.596 -0.362 RESID 149 (L): CA 55.280 55.280 54.549 0.731 RESID 149 (L): CB 42.004 42.004 44.570 -2.566 RESID 149 (L): H 7.975 7.975 7.619 0.356 RESID 150 (L): N 119.970 119.970 122.427 -2.457 RESID 150 (L): CA 55.500 55.500 54.116 1.384 RESID 150 (L): CB 42.430 42.430 45.995 -3.565 RESID 150 (L): H 7.882 7.882 8.299 -0.417 RESID 151 (D): N 120.490 120.490 122.650 -2.160 RESID 151 (D): HA 4.221 4.221 4.890 -0.669 RESID 151 (D): CA 55.020 55.020 53.187 1.833 RESID 151 (D): CB 41.400 41.400 44.544 -3.143 RESID 151 (D): H 8.125 8.125 8.134 -0.009 RESID 152 (D): N 120.280 120.280 124.307 -4.027 RESID 152 (D): HA 4.563 4.563 4.443 0.120 RESID 152 (D): CA 54.500 54.500 56.382 -1.882 RESID 152 (D): CB 41.050 41.050 40.810 0.239 RESID 152 (D): H 8.178 8.178 8.688 -0.510 RESID 153 (L): N 121.736 121.736 120.229 1.507 RESID 153 (L): HA 4.241 4.241 4.113 0.128 RESID 153 (L): CA 56.050 56.050 56.450 -0.400 RESID 153 (L): CB 42.040 42.040 42.621 -0.581 RESID 153 (L): H 8.126 8.126 8.146 -0.020 RESID 155 (K): N 120.974 120.974 121.590 -0.616 RESID 155 (K): HA 4.309 4.309 4.300 0.009 RESID 155 (K): CA 56.100 56.100 55.841 0.259 RESID 155 (K): CB 32.930 32.930 31.713 1.217 RESID 155 (K): H 7.969 7.969 7.883 0.086 RESID 156 (T): N 114.520 114.520 118.183 -3.663 RESID 156 (T): HA 4.290 4.290 4.091 0.199 RESID 156 (T): CA 62.300 62.300 64.695 -2.395 RESID 156 (T): CB 69.670 69.670 69.421 0.249 RESID 156 (T): H 8.076 8.076 7.864 0.212 RESID 157 (L): N 120.050 120.050 117.886 2.164 RESID 157 (L): HA 4.181 4.181 4.832 -0.651 RESID 157 (L): CA 56.820 56.820 52.755 4.065 RESID 157 (L): CB 43.300 43.300 45.308 -2.008 RESID 157 (L): H 8.304 8.304 7.671 0.633 RESID 158 (D): N 124.410 124.410 121.558 2.852 RESID 158 (D): HA 4.511 4.511 4.549 -0.038 RESID 158 (D): CA 54.680 54.680 55.261 -0.581 RESID 158 (D): CB 40.695 40.695 40.621 0.074 RESID 158 (D): H 7.975 7.975 8.361 -0.386 RESID 159 (K): N 128.070 128.070 125.050 3.020 RESID 159 (K): HA 4.317 4.317 4.464 -0.147 RESID 159 (K): CA 56.140 56.140 55.586 0.554 RESID 159 (K): CB 32.780 32.780 34.710 -1.930 RESID 159 (K): H 7.965 7.965 8.134 -0.169 N HA C CA CB H RESID 3 (N): 0.645 -0.032 0.100 0.992 -0.601 0.264 RESID 4 (N): -2.549 0.185 -0.938 -2.506 0.110 -0.304 RESID 5 (H): 2.574 0.109 -1.937 -1.101 0.670 -0.008 RESID 6 (E): 0.916 0.028 -0.978 -0.937 0.791 0.612 RESID 7 (I): -0.162 0.148 -1.110 -1.747 0.298 0.029 RESID 8 (D): 0.884 -0.189 0.562 -0.312 -0.075 -0.220 RESID 9 (T): -1.525 -0.052 -0.011 -1.132 -0.022 0.625 RESID 10 (I): 1.592 0.138 2.256 -2.049 0.420 -0.218 RESID 11 (L): -2.851 0.037 -0.261 -0.108 0.668 -0.214 RESID 12 (S): -0.228 -0.164 0.298 -0.207 -0.815 -0.391 RESID 13 (T): -2.248 -0.140 0.180 -0.133 0.254 0.110 RESID 14 (L): -1.596 0.287 -1.525 -0.223 1.452 -1.026 RESID 15 (R): 2.512 -1.827 -0.547 -0.242 -0.911 -0.045 RESID 16 (M): -1.801 -0.197 0.468 -0.182 -0.745 -0.806 RESID 17 (E): -0.284 -0.149 -0.608 0.630 0.294 -0.449 RESID 18 (A): -1.635 0.113 -0.364 -1.170 1.777 -0.211 RESID 19 (D): -0.936 0.025 ----- 0.260 1.638 0.221 RESID 20 (P): ----- -1.823 1.599 -0.542 -0.084 ----- RESID 21 (S): 1.851 -0.173 0.370 0.730 -0.646 -0.015 RESID 22 (L): -2.272 0.134 0.278 -2.241 0.410 0.621 RESID 23 (H): 1.355 0.092 ----- -1.340 0.413 -0.559 RESID 24 (P): ----- 0.214 0.900 0.555 -0.146 ----- RESID 25 (L): -4.152 0.125 -0.538 -0.585 -0.489 -0.442 RESID 26 (F): -0.782 -0.915 0.611 1.411 0.327 -0.629 RESID 27 (E): -1.147 0.012 0.228 -0.565 -0.018 -0.409 RESID 28 (Q): 0.011 -0.789 -1.036 -0.297 -2.099 -0.441 RESID 29 (F): -4.368 0.400 0.116 -5.367 -1.538 -0.290 RESID 30 (E): -4.432 -0.248 -0.910 -0.655 0.550 -1.118 RESID 31 (K): -0.823 0.017 -0.247 0.068 0.934 -0.027 RESID 32 (F): -3.689 0.374 0.458 -3.290 -0.302 0.268 RESID 33 (Y): -2.368 0.036 0.350 0.284 0.269 -0.318 RESID 34 (E): 2.055 0.316 0.439 1.075 -0.371 -0.156 RESID 35 (E): -2.245 -0.040 -1.772 0.493 1.162 0.126 RESID 36 (K): -1.466 -0.979 0.223 -1.042 2.179 -0.234 RESID 37 (L): -0.275 -0.090 0.220 -1.149 -0.777 -0.361 RESID 38 (W): -2.277 0.448 0.654 -1.913 1.646 -0.504 RESID 39 (F): 1.410 0.189 1.452 -0.739 -0.832 0.597 RESID 40 (Q): 2.802 -0.209 0.331 1.270 -2.227 0.240 RESID 41 (L): -1.189 0.456 0.162 -0.174 -0.213 -0.014 RESID 42 (S): -0.025 0.130 -0.744 -0.767 -0.233 0.499 RESID 43 (E): 1.447 0.281 -1.411 0.562 0.574 -0.465 RESID 44 (S): 1.619 0.267 0.309 1.471 0.259 0.089 RESID 45 (L): 0.752 0.115 0.235 0.437 -1.267 0.488 RESID 46 (T): 3.698 0.138 -1.018 -0.312 0.577 0.714 RESID 47 (K): -3.299 0.000 -0.177 0.060 0.390 -0.758 RESID 48 (F): 0.468 -0.534 -0.421 4.010 1.400 0.084 RESID 49 (F): -3.908 -0.478 -2.770 2.328 -0.737 1.254 RESID 50 (D): -5.601 0.461 -1.260 -2.211 0.705 -0.963 RESID 51 (D): 3.466 0.096 2.377 -0.013 2.143 -0.687 RESID 52 (A): 14.547 0.197 3.233 2.056 1.794 1.932 RESID 53 (K): -4.421 0.041 1.513 1.399 0.037 1.565 RESID 54 (S): -4.559 -0.293 -0.383 -0.150 1.496 -0.581 RESID 55 (T): -0.737 -0.406 ----- 2.176 -0.679 -1.281 RESID 56 (P): ----- 0.209 -0.836 1.785 0.626 ----- RESID 57 (L): -5.401 0.576 -1.416 -3.442 3.385 -0.037 RESID 58 (R): 0.253 -0.285 -1.639 5.077 1.194 -0.175 RESID 59 (L): -2.055 0.093 0.886 -0.550 -0.597 0.461 RESID 60 (R): -1.485 0.302 1.101 -0.122 1.024 0.017 RESID 61 (L): 1.866 -0.040 1.188 0.359 0.151 1.026 RESID 62 (Y): 3.174 -0.100 -0.981 1.677 0.487 1.034 RESID 63 (D): -0.284 0.905 1.018 0.824 0.704 1.299 RESID 64 (N): -2.413 -0.049 -1.184 1.413 0.562 -0.013 RESID 65 (F): -4.035 0.076 -2.758 -2.029 0.741 -0.272 RESID 66 (V): -2.419 0.179 -0.829 0.194 -0.179 -0.976 RESID 67 (S): -5.125 1.205 -1.041 0.164 0.691 -0.226 RESID 68 (K): -2.318 0.118 0.798 -0.275 -0.755 -0.395 RESID 69 (F): 2.255 0.299 0.224 0.948 0.238 0.210 RESID 70 (Y): -2.269 -0.241 -4.176 -2.573 -0.344 -0.071 RESID 71 (D): 0.797 -0.772 -0.807 -1.573 -0.727 -0.517 RESID 72 (K): -0.162 -0.398 -1.043 -1.801 0.351 -0.267 RESID 73 (I): -1.587 -0.149 -0.172 -0.246 0.092 -0.613 RESID 74 (N): 2.900 -0.263 0.261 1.489 1.312 0.069 RESID 75 (Q): -1.921 0.423 -0.157 0.799 0.849 0.225 RESID 76 (L): 0.215 -0.028 1.054 0.895 -1.132 0.202 RESID 77 (S): -0.209 0.176 -2.842 0.754 -0.290 0.024 RESID 78 (V): -3.652 -0.116 0.501 1.901 -0.338 0.067 RESID 79 (V): -3.233 -0.300 -0.436 0.917 0.813 0.006 RESID 80 (K): -2.416 -0.156 1.165 0.552 -0.487 -0.038 RESID 81 (Y): 2.534 -0.308 0.471 -2.170 -1.511 0.803 RESID 82 (L): 2.168 -0.583 0.305 0.003 -1.900 0.425 RESID 83 (L): -1.077 -0.076 -0.997 -0.409 -1.496 0.390 RESID 84 (A): 0.431 0.207 0.366 -0.650 0.700 -0.119 RESID 85 (S): -0.040 0.145 -2.613 -2.085 0.012 -0.002 RESID 86 (L): -2.871 -0.058 0.459 -1.302 0.253 -0.579 RESID 87 (K): 4.136 -0.092 -0.990 0.670 -0.103 -1.015 RESID 88 (D): -0.214 0.069 -0.982 -0.948 -0.896 0.481 RESID 89 (S): -2.163 -0.033 0.380 -0.844 0.082 -0.052 RESID 90 (K): 3.597 -0.043 0.042 -1.320 1.431 0.222 RESID 91 (D): 1.450 0.156 2.066 -0.978 -2.446 0.730 RESID 92 (F): 4.119 -0.502 ----- 3.031 -0.662 -0.641 RESID 93 (D): -3.854 -0.387 1.260 1.717 -2.002 -0.844 RESID 94 (E): 2.378 0.062 -0.266 -0.407 0.433 -1.303 RESID 95 (S): -0.013 0.205 -1.125 0.693 -0.724 -0.204 RESID 96 (L): -2.318 -0.244 -0.254 0.007 -0.197 0.596 RESID 97 (K): 0.030 0.160 -0.477 -0.798 -0.621 -0.098 RESID 98 (Y): -1.250 -0.200 1.487 0.790 0.787 -0.650 RESID 99 (L): 0.696 -0.036 -1.396 -0.014 0.349 -0.054 RESID 100 (D): -0.243 0.012 1.807 -0.316 0.063 0.084 RESID 101 (D): -0.192 -0.019 0.080 -0.261 -0.610 0.405 RESID 102 (L): 0.429 -0.157 0.801 -0.256 -2.099 -0.573 RESID 103 (K): -0.972 -0.392 -0.878 0.777 0.085 -0.396 RESID 104 (A): -2.274 0.139 -0.387 0.299 -0.309 0.054 RESID 105 (Q): 1.150 0.192 1.464 0.655 -0.068 0.362 RESID 106 (F): 0.763 0.113 -0.028 -3.696 -1.374 0.937 RESID 107 (Q): -0.430 0.065 0.911 -0.074 -0.101 0.135 RESID 108 (E): 2.945 -0.069 1.100 0.899 -0.531 0.316 RESID 109 (L): -0.129 -0.068 0.889 0.695 -0.082 0.787 RESID 110 (D): -1.438 0.328 0.228 -1.452 -0.619 -0.638 RESID 111 (S): 4.725 0.043 0.425 0.451 0.161 -0.295 RESID 112 (K): 0.733 -0.170 -0.975 -0.247 -1.189 -0.025 RESID 113 (K): 1.049 -0.019 -0.214 -1.255 -0.306 -0.327 RESID 114 (Q): 2.453 -0.203 ----- 2.040 -2.419 0.416 RESID 115 (R): 5.454 0.151 ----- 0.110 3.024 -0.349 RESID 116 (N): ----- 0.262 -0.327 -1.911 0.554 ----- RESID 117 (N): 3.414 -0.172 -0.450 1.159 -1.339 0.766 RESID 118 (G): 0.783 ----- -0.288 0.193 ----- -0.055 RESID 119 (S): -2.138 0.105 -0.492 -0.332 0.080 0.709 RESID 120 (K): -0.733 0.069 ----- 0.022 -0.093 0.110 RESID 121 (D): 1.372 0.087 ----- -0.770 0.569 -0.308 RESID 122 (H): ----- -0.045 1.101 0.599 -2.361 ----- RESID 123 (G): 0.854 ----- 3.345 2.029 ----- 0.295 RESID 124 (D): 3.624 -0.336 1.757 4.156 -2.489 0.497 RESID 125 (G): -0.130 ----- 0.023 1.935 ----- 0.265 RESID 126 (I): -0.217 -0.125 2.713 2.075 0.499 0.628 RESID 127 (L): -3.204 0.158 2.047 0.201 0.434 0.419 RESID 128 (L): -0.479 0.288 -2.471 -0.188 1.124 -0.771 RESID 129 (I): 1.912 -0.096 -0.213 0.699 0.598 0.648 RESID 130 (D): 0.028 0.226 1.922 0.263 -1.030 0.517 RESID 131 (S): 0.902 0.198 ----- -0.668 -0.250 -0.007 RESID 132 (E): 3.234 -0.071 -1.084 -1.033 -0.327 -0.212 RESID 133 (I): 8.729 -0.456 -0.508 1.955 0.943 1.268 RESID 134 (A): -2.798 0.174 0.977 0.054 -0.647 -0.638 RESID 135 (R): 0.026 -0.034 -0.154 -0.376 0.777 -0.613 RESID 136 (T): 0.367 -0.388 -0.153 0.569 -0.581 -0.132 RESID 137 (Y): -2.858 -0.199 0.903 0.971 -0.724 0.198 RESID 138 (L): -2.773 -0.021 ----- 0.054 0.427 -1.000 RESID 139 (L): 0.442 0.064 ----- -0.179 -0.298 -0.552 RESID 140 (K): 3.550 -0.425 ----- 2.308 0.749 0.330 RESID 141 (N): -3.282 0.042 ----- 0.644 -1.161 0.414 RESID 142 (D): -5.956 -0.091 ----- 2.497 1.619 -0.815 RESID 143 (L): -2.581 0.173 ----- -0.681 0.158 -0.078 RESID 144 (V): 5.441 0.363 ----- -1.544 1.057 0.088 RESID 145 (K): 0.731 0.140 ----- -1.261 0.927 -0.108 RESID 146 (A): 4.824 -0.547 ----- 2.272 -1.535 0.245 RESID 147 (R): -0.204 ----- ----- 2.273 0.206 0.568 RESID 148 (D): -0.305 0.323 ----- -1.626 -0.085 -0.521 RESID 149 (L): 3.338 -0.362 ----- 0.731 -2.566 0.356 RESID 150 (L): -2.457 ----- ----- 1.384 -3.565 -0.417 RESID 151 (D): -2.160 -0.669 ----- 1.833 -3.143 -0.009 RESID 152 (D): -4.027 0.120 ----- -1.882 0.239 -0.510 RESID 153 (L): 1.507 0.128 ----- -0.400 -0.581 -0.020 RESID 155 (K): -0.616 0.009 ----- 0.259 1.217 0.086 RESID 156 (T): -3.663 0.199 ----- -2.395 0.249 0.212 RESID 157 (L): 2.164 -0.651 ----- 4.065 -2.008 0.633 RESID 158 (D): 2.852 -0.038 ----- -0.581 0.074 -0.386 RESID 159 (K): 3.020 -0.147 ----- 0.554 -1.930 -0.169 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 152 Average Difference: 0.126 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 157 Average Difference: 0.041 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 127 Average Difference: -0.004 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 157 Average Difference: -0.045 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 154 Average Difference: 0.082 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 152 Average Difference: 0.009 +/- 0.557 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.194 1.666 RESID 2 (F): HA 4.669 4.669 4.741 -0.072 RESID 2 (F): C 175.375 175.375 173.937 1.438 RESID 2 (F): CA 57.420 57.420 57.924 -0.504 RESID 2 (F): CB 39.560 39.560 42.164 -2.604 RESID 2 (F): H 8.310 8.310 8.124 0.186 RESID 3 (N): N 120.218 120.218 121.913 -1.695 RESID 3 (N): HA 4.660 4.660 5.006 -0.346 RESID 3 (N): C 174.878 174.878 173.434 1.444 RESID 3 (N): CA 53.830 53.830 53.750 0.080 RESID 3 (N): CB 39.494 39.494 42.516 -3.022 RESID 3 (N): H 8.600 8.600 8.745 -0.145 RESID 4 (N): N 119.180 119.180 121.747 -2.567 RESID 4 (N): HA 4.661 4.661 4.847 -0.186 RESID 4 (N): C 175.395 175.395 175.391 0.004 RESID 4 (N): CA 54.060 54.060 52.827 1.233 RESID 4 (N): CB 38.590 38.590 39.992 -1.402 RESID 4 (N): H 8.509 8.509 8.774 -0.265 RESID 5 (H): N 119.307 119.307 122.092 -2.785 RESID 5 (H): HA 4.605 4.605 4.269 0.336 RESID 5 (H): C 176.254 176.254 176.492 -0.238 RESID 5 (H): CA 57.540 57.540 59.621 -2.081 RESID 5 (H): CB 29.730 29.730 30.280 -0.551 RESID 5 (H): H 8.463 8.463 8.930 -0.467 RESID 6 (E): N 121.109 121.109 118.475 2.634 RESID 6 (E): HA 4.203 4.203 4.117 0.086 RESID 6 (E): C 178.146 178.146 178.928 -0.782 RESID 6 (E): CA 58.250 58.250 59.349 -1.099 RESID 6 (E): CB 29.800 29.800 28.915 0.885 RESID 6 (E): H 8.416 8.416 8.982 -0.566 RESID 7 (I): N 119.745 119.745 120.851 -1.106 RESID 7 (I): HA 3.883 3.883 3.928 -0.045 RESID 7 (I): C 176.770 176.770 177.499 -0.729 RESID 7 (I): CA 62.600 62.600 64.328 -1.728 RESID 7 (I): CB 37.050 37.050 38.075 -1.026 RESID 7 (I): H 8.218 8.218 7.793 0.425 RESID 8 (D): N 120.081 120.081 121.532 -1.451 RESID 8 (D): HA 4.333 4.333 4.293 0.040 RESID 8 (D): C 178.870 178.870 178.207 0.663 RESID 8 (D): CA 57.170 57.170 58.033 -0.863 RESID 8 (D): CB 40.700 40.700 40.710 -0.010 RESID 8 (D): H 8.415 8.415 8.251 0.164 RESID 9 (T): N 115.764 115.764 116.658 -0.894 RESID 9 (T): HA 4.035 4.035 4.084 -0.049 RESID 9 (T): C 176.620 176.620 176.759 -0.139 RESID 9 (T): CA 65.760 65.760 67.569 -1.809 RESID 9 (T): CB 68.760 68.760 68.931 -0.172 RESID 9 (T): H 8.026 8.026 7.977 0.049 RESID 10 (I): N 123.792 123.792 122.807 0.985 RESID 10 (I): HA 3.836 3.836 3.696 0.140 RESID 10 (I): C 179.750 179.750 177.659 2.091 RESID 10 (I): CA 63.730 63.730 65.559 -1.829 RESID 10 (I): CB 38.240 38.240 37.908 0.332 RESID 10 (I): H 7.977 7.977 8.133 -0.156 RESID 11 (L): N 117.855 117.855 120.263 -2.408 RESID 11 (L): HA 3.979 3.979 3.670 0.309 RESID 11 (L): C 178.950 178.950 179.218 -0.268 RESID 11 (L): CA 57.840 57.840 58.372 -0.532 RESID 11 (L): CB 41.360 41.360 40.519 0.841 RESID 11 (L): H 8.301 8.301 8.668 -0.367 RESID 12 (S): N 114.650 114.650 114.742 -0.092 RESID 12 (S): HA 3.935 3.935 4.120 -0.185 RESID 12 (S): C 176.870 176.870 176.907 -0.037 RESID 12 (S): CA 62.000 62.000 62.175 -0.175 RESID 12 (S): CB 62.290 62.290 62.888 -0.598 RESID 12 (S): H 8.304 8.304 8.149 0.155 RESID 13 (T): N 117.362 117.362 119.873 -2.511 RESID 13 (T): HA 3.907 3.907 4.051 -0.144 RESID 13 (T): C 176.600 176.600 176.421 0.179 RESID 13 (T): CA 66.290 66.290 66.560 -0.270 RESID 13 (T): CB 68.950 68.950 68.837 0.113 RESID 13 (T): H 7.881 7.881 8.371 -0.490 RESID 14 (L): N 120.121 120.121 121.910 -1.789 RESID 14 (L): HA 4.216 4.216 3.991 0.225 RESID 14 (L): C 177.610 177.610 178.863 -1.253 RESID 14 (L): CA 57.620 57.620 58.059 -0.439 RESID 14 (L): CB 41.830 41.830 41.196 0.634 RESID 14 (L): H 7.537 7.537 8.441 -0.904 RESID 15 (R): N 119.710 119.710 117.770 1.940 RESID 15 (R): HA 2.303 2.303 4.010 -1.707 RESID 15 (R): C 177.650 177.650 177.980 -0.330 RESID 15 (R): CA 59.050 59.050 59.330 -0.280 RESID 15 (R): CB 29.780 29.780 30.339 -0.559 RESID 15 (R): H 8.026 8.026 7.961 0.065 RESID 16 (M): N 113.235 113.235 115.564 -2.329 RESID 16 (M): HA 4.083 4.083 4.327 -0.244 RESID 16 (M): C 177.880 177.880 177.587 0.293 RESID 16 (M): CA 57.670 57.670 57.883 -0.213 RESID 16 (M): CB 32.250 32.250 32.973 -0.723 RESID 16 (M): H 7.189 7.189 7.826 -0.637 RESID 17 (E): N 116.908 116.908 120.292 -3.384 RESID 17 (E): HA 4.289 4.289 4.335 -0.046 RESID 17 (E): C 176.330 176.330 177.131 -0.801 RESID 17 (E): CA 56.400 56.400 57.294 -0.894 RESID 17 (E): CB 31.660 31.660 30.668 0.992 RESID 17 (E): H 7.148 7.148 8.074 -0.926 RESID 18 (A): N 122.694 122.694 122.295 0.399 RESID 18 (A): HA 4.318 4.318 4.367 -0.049 RESID 18 (A): C 176.850 176.850 177.042 -0.192 RESID 18 (A): CA 51.490 51.490 52.343 -0.853 RESID 18 (A): CB 21.132 21.132 19.929 1.203 RESID 18 (A): H 7.531 7.531 7.814 -0.283 RESID 19 (D): N 123.564 123.564 120.713 2.851 RESID 19 (D): HA 4.662 4.662 4.687 -0.025 RESID 19 (D): CA 53.170 53.170 52.523 0.646 RESID 19 (D): CB 43.650 43.650 41.728 1.922 RESID 19 (D): H 8.728 8.728 8.481 0.247 RESID 20 (P): HA 2.507 2.507 3.022 -0.515 RESID 20 (P): C 178.873 178.873 178.050 0.823 RESID 20 (P): CA 64.314 64.314 64.659 -0.345 RESID 20 (P): CB 31.850 31.850 31.693 0.157 RESID 21 (S): N 115.315 115.315 114.619 0.696 RESID 21 (S): HA 4.132 4.132 4.164 -0.032 RESID 21 (S): C 176.140 176.140 176.009 0.131 RESID 21 (S): CA 61.561 61.561 61.319 0.242 RESID 21 (S): CB 62.602 62.602 62.730 -0.128 RESID 21 (S): H 8.673 8.673 8.755 -0.082 RESID 22 (L): N 118.660 118.660 120.148 -1.488 RESID 22 (L): HA 4.592 4.592 4.474 0.118 RESID 22 (L): C 178.530 178.530 178.136 0.394 RESID 22 (L): CA 54.410 54.410 55.526 -1.116 RESID 22 (L): CB 42.960 42.960 42.219 0.740 RESID 22 (L): H 8.408 8.408 7.810 0.598 RESID 23 (H): N 121.418 121.418 118.321 3.097 RESID 23 (H): HA 4.571 4.571 4.372 0.199 RESID 23 (H): CA 61.010 61.010 60.675 0.335 RESID 23 (H): CB 28.960 28.960 28.148 0.812 RESID 23 (H): H 7.945 7.945 7.626 0.319 RESID 24 (P): HA 4.360 4.360 4.530 -0.170 RESID 24 (P): C 179.200 179.200 178.758 0.442 RESID 24 (P): CA 66.250 66.250 65.461 0.789 RESID 24 (P): CB 31.370 31.370 31.653 -0.283 RESID 25 (L): N 114.512 114.512 119.520 -5.008 RESID 25 (L): HA 3.683 3.683 4.068 -0.385 RESID 25 (L): C 177.400 177.400 178.982 -1.582 RESID 25 (L): CA 57.151 57.151 57.274 -0.123 RESID 25 (L): CB 40.740 40.740 40.398 0.342 RESID 25 (L): H 7.201 7.201 7.672 -0.471 RESID 26 (F): N 115.083 115.083 117.396 -2.313 RESID 26 (F): HA 3.379 3.379 4.225 -0.846 RESID 26 (F): C 178.470 178.470 177.927 0.543 RESID 26 (F): CA 62.290 62.290 59.624 2.666 RESID 26 (F): CB 38.503 38.503 37.992 0.511 RESID 26 (F): H 7.249 7.249 7.697 -0.448 RESID 27 (E): N 119.115 119.115 120.511 -1.396 RESID 27 (E): HA 4.000 4.000 4.074 -0.074 RESID 27 (E): C 179.180 179.180 178.854 0.326 RESID 27 (E): CA 59.310 59.310 59.807 -0.497 RESID 27 (E): CB 29.160 29.160 29.376 -0.216 RESID 27 (E): H 7.303 7.303 7.932 -0.629 RESID 28 (Q): N 119.304 119.304 118.935 0.369 RESID 28 (Q): HA 3.273 3.273 3.925 -0.652 RESID 28 (Q): C 177.270 177.270 178.295 -1.025 RESID 28 (Q): CA 58.750 58.750 58.520 0.230 RESID 28 (Q): CB 26.840 26.840 28.336 -1.496 RESID 28 (Q): H 7.099 7.099 7.867 -0.768 RESID 29 (F): N 117.236 117.236 121.543 -4.307 RESID 29 (F): HA 4.515 4.515 4.221 0.294 RESID 29 (F): C 177.500 177.500 176.898 0.602 RESID 29 (F): CA 56.550 56.550 61.722 -5.172 RESID 29 (F): CB 37.650 37.650 39.349 -1.699 RESID 29 (F): H 8.522 8.522 8.214 0.308 RESID 30 (E): N 115.350 115.350 119.573 -4.223 RESID 30 (E): HA 3.832 3.832 3.911 -0.079 RESID 30 (E): C 177.860 177.860 178.634 -0.774 RESID 30 (E): CA 59.610 59.610 59.944 -0.334 RESID 30 (E): CB 30.210 30.210 29.512 0.698 RESID 30 (E): H 7.331 7.331 8.360 -1.029 RESID 31 (K): N 118.781 118.781 119.685 -0.904 RESID 31 (K): HA 4.066 4.066 3.913 0.153 RESID 31 (K): C 178.590 178.590 178.949 -0.359 RESID 31 (K): CA 58.790 58.790 59.352 -0.562 RESID 31 (K): CB 32.670 32.670 32.087 0.583 RESID 31 (K): H 7.571 7.571 7.648 -0.077 RESID 32 (F): N 115.669 115.669 117.510 -1.841 RESID 32 (F): HA 4.549 4.549 4.168 0.381 RESID 32 (F): C 178.050 178.050 177.840 0.210 RESID 32 (F): CA 58.010 58.010 60.289 -2.279 RESID 32 (F): CB 38.170 38.170 38.232 -0.062 RESID 32 (F): H 8.930 8.930 8.287 0.643 RESID 33 (Y): N 118.327 118.327 120.524 -2.197 RESID 33 (Y): HA 3.809 3.809 3.849 -0.040 RESID 33 (Y): C 178.300 178.300 178.021 0.279 RESID 33 (Y): CA 61.920 61.920 61.848 0.072 RESID 33 (Y): CB 38.700 38.700 38.500 0.200 RESID 33 (Y): H 8.079 8.079 8.310 -0.231 RESID 34 (E): N 121.381 121.381 120.791 0.590 RESID 34 (E): HA 3.822 3.822 4.142 -0.320 RESID 34 (E): C 178.400 178.400 178.842 -0.442 RESID 34 (E): CA 59.640 59.640 58.918 0.722 RESID 34 (E): CB 29.035 29.035 29.748 -0.713 RESID 34 (E): H 8.034 8.034 8.061 -0.027 RESID 35 (E): N 114.457 114.457 116.634 -2.177 RESID 35 (E): HA 4.099 4.099 4.140 -0.041 RESID 35 (E): C 174.250 174.250 175.885 -1.635 RESID 35 (E): CA 56.050 56.050 55.800 0.250 RESID 35 (E): CB 30.290 30.290 29.416 0.874 RESID 35 (E): H 7.775 7.775 8.022 -0.247 RESID 36 (K): N 116.469 116.469 116.289 0.180 RESID 36 (K): HA 1.932 1.932 2.981 -1.049 RESID 36 (K): C 174.800 174.800 175.575 -0.775 RESID 36 (K): CA 55.810 55.810 56.697 -0.887 RESID 36 (K): CB 32.640 32.640 30.796 1.844 RESID 36 (K): H 7.211 7.211 7.471 -0.260 RESID 37 (L): N 120.632 120.632 121.500 -0.868 RESID 37 (L): HA 4.378 4.378 4.189 0.189 RESID 37 (L): C 177.040 177.040 176.527 0.513 RESID 37 (L): CA 51.720 51.720 53.147 -1.427 RESID 37 (L): CB 39.610 39.610 38.877 0.733 RESID 37 (L): H 7.888 7.888 8.349 -0.461 RESID 38 (W): N 120.793 120.793 122.040 -1.247 RESID 38 (W): HA 4.300 4.300 3.887 0.413 RESID 38 (W): C 178.610 178.610 177.909 0.701 RESID 38 (W): CA 59.180 59.180 60.280 -1.100 RESID 38 (W): CB 30.350 30.350 28.123 2.227 RESID 38 (W): H 6.682 6.682 6.933 -0.251 RESID 39 (F): N 120.261 120.261 116.318 3.943 RESID 39 (F): HA 4.346 4.346 4.336 0.010 RESID 39 (F): C 178.660 178.660 177.902 0.758 RESID 39 (F): CA 61.920 61.920 60.636 1.284 RESID 39 (F): CB 38.090 38.090 37.800 0.291 RESID 39 (F): H 8.994 8.994 7.577 1.417 RESID 40 (Q): N 122.518 122.518 118.998 3.520 RESID 40 (Q): HA 3.660 3.660 4.027 -0.367 RESID 40 (Q): C 178.620 178.620 178.456 0.164 RESID 40 (Q): CA 59.880 59.880 58.105 1.775 RESID 40 (Q): CB 25.511 25.511 28.070 -2.559 RESID 40 (Q): H 8.455 8.455 7.702 0.753 RESID 41 (L): N 119.549 119.549 122.964 -3.415 RESID 41 (L): HA 4.354 4.354 4.291 0.063 RESID 41 (L): C 178.570 178.570 178.575 -0.005 RESID 41 (L): CA 58.200 58.200 58.252 -0.052 RESID 41 (L): CB 41.620 41.620 41.912 -0.292 RESID 41 (L): H 8.560 8.560 8.689 -0.129 RESID 42 (S): N 115.395 115.395 114.919 0.476 RESID 42 (S): HA 4.554 4.554 4.413 0.141 RESID 42 (S): C 176.160 176.160 176.863 -0.703 RESID 42 (S): CA 61.680 61.680 62.811 -1.131 RESID 42 (S): CB 62.800 62.800 63.016 -0.216 RESID 42 (S): H 8.538 8.538 8.307 0.231 RESID 43 (E): N 124.101 124.101 122.907 1.194 RESID 43 (E): HA 4.152 4.152 4.157 -0.005 RESID 43 (E): C 177.360 177.360 178.641 -1.281 RESID 43 (E): CA 60.190 60.190 59.493 0.697 RESID 43 (E): CB 29.750 29.750 29.208 0.542 RESID 43 (E): H 7.823 7.823 8.299 -0.476 RESID 44 (S): N 118.030 118.030 117.619 0.411 RESID 44 (S): HA 4.373 4.373 4.305 0.068 RESID 44 (S): C 176.600 176.600 176.803 -0.203 RESID 44 (S): CA 63.680 63.680 62.514 1.166 RESID 44 (S): CB 63.200 63.200 63.051 0.149 RESID 44 (S): H 8.275 8.275 8.492 -0.217 RESID 45 (L): N 122.600 122.600 121.770 0.830 RESID 45 (L): HA 4.005 4.005 3.936 0.069 RESID 45 (L): C 178.640 178.640 178.968 -0.328 RESID 45 (L): CA 58.240 58.240 58.017 0.224 RESID 45 (L): CB 40.420 40.420 41.247 -0.827 RESID 45 (L): H 8.931 8.931 8.393 0.538 RESID 46 (T): N 119.400 119.400 116.428 2.972 RESID 46 (T): HA 4.269 4.269 4.232 0.037 RESID 46 (T): C 175.550 175.550 176.958 -1.408 RESID 46 (T): CA 67.630 67.630 67.043 0.587 RESID 46 (T): CB 69.180 69.180 68.621 0.559 RESID 46 (T): H 8.965 8.965 8.437 0.528 RESID 47 (K): N 119.092 119.092 121.691 -2.599 RESID 47 (K): HA 4.148 4.148 4.112 0.036 RESID 47 (K): C 179.140 179.140 178.853 0.287 RESID 47 (K): CA 59.600 59.600 59.447 0.153 RESID 47 (K): CB 32.380 32.380 32.403 -0.023 RESID 47 (K): H 7.570 7.570 8.289 -0.719 RESID 48 (F): N 118.804 118.804 120.112 -1.308 RESID 48 (F): HA 3.895 3.895 4.042 -0.147 RESID 48 (F): C 177.500 177.500 177.230 0.270 RESID 48 (F): CA 62.250 62.250 60.133 2.118 RESID 48 (F): CB 40.060 40.060 38.972 1.088 RESID 48 (F): H 8.078 8.078 8.302 -0.224 RESID 49 (F): N 118.774 118.774 120.827 -2.053 RESID 49 (F): HA 3.800 3.800 4.030 -0.230 RESID 49 (F): C 174.500 174.500 177.256 -2.756 RESID 49 (F): CA 63.160 63.160 60.421 2.739 RESID 49 (F): CB 38.850 38.850 39.269 -0.419 RESID 49 (F): H 9.302 9.302 8.584 0.718 RESID 50 (D): N 115.369 115.369 118.128 -2.759 RESID 50 (D): HA 4.754 4.754 4.418 0.336 RESID 50 (D): C 176.390 176.390 176.231 0.159 RESID 50 (D): CA 54.540 54.540 55.970 -1.430 RESID 50 (D): CB 41.590 41.590 41.312 0.278 RESID 50 (D): H 7.704 7.704 7.858 -0.154 RESID 51 (D): N 122.112 122.112 119.312 2.800 RESID 51 (D): HA 4.495 4.495 4.670 -0.175 RESID 51 (D): C 178.340 178.340 175.861 2.479 RESID 51 (D): CA 54.170 54.170 52.334 1.836 RESID 51 (D): CB 42.800 42.800 41.647 1.153 RESID 51 (D): H 7.152 7.152 7.522 -0.370 RESID 52 (A): N 132.490 132.490 130.697 1.793 RESID 52 (A): HA 3.983 3.983 3.769 0.214 RESID 52 (A): C 180.230 180.230 179.106 1.124 RESID 52 (A): CA 55.320 55.320 54.202 1.118 RESID 52 (A): CB 18.849 18.849 18.561 0.288 RESID 52 (A): H 9.237 9.237 8.756 0.481 RESID 53 (K): N 115.706 115.706 119.612 -3.906 RESID 53 (K): HA 4.198 4.198 3.936 0.262 RESID 53 (K): C 178.610 178.610 178.034 0.576 RESID 53 (K): CA 57.516 57.516 58.302 -0.786 RESID 53 (K): CB 32.541 32.541 31.996 0.545 RESID 53 (K): H 9.529 9.529 8.352 1.177 RESID 54 (S): N 113.307 113.307 111.944 1.363 RESID 54 (S): HA 3.820 3.820 3.992 -0.172 RESID 54 (S): C 175.130 175.130 176.110 -0.980 RESID 54 (S): CA 58.380 58.380 60.679 -2.299 RESID 54 (S): CB 63.740 63.740 62.105 1.635 RESID 54 (S): H 8.475 8.475 7.770 0.705 RESID 55 (T): N 117.143 117.143 120.074 -2.931 RESID 55 (T): HA 3.570 3.570 4.089 -0.519 RESID 55 (T): CA 70.110 70.110 67.889 2.221 RESID 55 (T): CB 66.730 66.730 66.475 0.255 RESID 55 (T): H 7.345 7.345 7.557 -0.212 RESID 56 (P): HA 4.685 4.685 4.283 0.402 RESID 56 (P): C 177.270 177.270 178.986 -1.716 RESID 56 (P): CA 65.560 65.560 66.052 -0.492 RESID 56 (P): CB 31.554 31.554 31.272 0.282 RESID 57 (L): N 116.602 116.602 117.429 -0.827 RESID 57 (L): HA 4.528 4.528 4.140 0.388 RESID 57 (L): C 176.870 176.870 178.678 -1.808 RESID 57 (L): CA 54.527 54.527 57.257 -2.730 RESID 57 (L): CB 44.870 44.870 41.598 3.272 RESID 57 (L): H 8.410 8.410 7.891 0.519 RESID 58 (R): N 117.730 117.730 118.521 -0.791 RESID 58 (R): HA 3.816 3.816 4.271 -0.455 RESID 58 (R): C 176.710 176.710 178.456 -1.746 RESID 58 (R): CA 62.480 62.480 58.461 4.019 RESID 58 (R): CB 30.985 30.985 29.872 1.113 RESID 58 (R): H 7.307 7.307 7.680 -0.373 RESID 59 (L): N 119.360 119.360 120.860 -1.500 RESID 59 (L): HA 4.217 4.217 4.030 0.187 RESID 59 (L): C 178.830 178.830 178.836 -0.006 RESID 59 (L): CA 58.230 58.230 58.166 0.064 RESID 59 (L): CB 41.360 41.360 41.394 -0.034 RESID 59 (L): H 8.927 8.927 7.629 1.298 RESID 60 (R): N 117.051 117.051 118.525 -1.474 RESID 60 (R): HA 4.271 4.271 4.118 0.153 RESID 60 (R): C 179.900 179.900 178.930 0.970 RESID 60 (R): CA 59.480 59.480 59.213 0.267 RESID 60 (R): CB 30.650 30.650 29.952 0.698 RESID 60 (R): H 8.298 8.298 7.735 0.563 RESID 61 (L): N 121.560 121.560 120.974 0.586 RESID 61 (L): HA 3.980 3.980 4.081 -0.101 RESID 61 (L): C 180.120 180.120 178.604 1.516 RESID 61 (L): CA 58.330 58.330 58.049 0.281 RESID 61 (L): CB 41.640 41.640 41.106 0.534 RESID 61 (L): H 8.416 8.416 7.591 0.825 RESID 62 (Y): N 123.523 123.523 120.484 3.039 RESID 62 (Y): HA 3.949 3.949 4.089 -0.140 RESID 62 (Y): C 176.620 176.620 177.761 -1.141 RESID 62 (Y): CA 62.940 62.940 62.147 0.793 RESID 62 (Y): CB 38.540 38.540 38.411 0.129 RESID 62 (Y): H 9.475 9.475 8.782 0.693 RESID 63 (D): N 118.115 118.115 117.002 1.113 RESID 63 (D): HA 4.371 4.371 4.135 0.236 RESID 63 (D): C 178.850 178.850 178.866 -0.016 RESID 63 (D): CA 57.250 57.250 56.928 0.322 RESID 63 (D): CB 41.830 41.830 41.092 0.738 RESID 63 (D): H 9.316 9.316 8.438 0.878 RESID 64 (N): N 112.269 112.269 116.048 -3.779 RESID 64 (N): HA 4.740 4.740 4.765 -0.025 RESID 64 (N): C 173.600 173.600 175.239 -1.639 RESID 64 (N): CA 54.390 54.390 54.524 -0.134 RESID 64 (N): CB 40.582 40.582 41.379 -0.797 RESID 64 (N): H 8.247 8.247 8.193 0.054 RESID 65 (F): N 117.496 117.496 120.626 -3.130 RESID 65 (F): HA 4.951 4.951 4.688 0.263 RESID 65 (F): C 173.620 173.620 176.320 -2.700 RESID 65 (F): CA 58.411 58.411 59.898 -1.487 RESID 65 (F): CB 41.930 41.930 41.034 0.896 RESID 65 (F): H 7.862 7.862 8.078 -0.216 RESID 66 (V): N 117.620 117.620 121.398 -3.778 RESID 66 (V): HA 2.413 2.413 2.667 -0.254 RESID 66 (V): C 176.390 176.390 177.147 -0.757 RESID 66 (V): CA 65.490 65.490 65.589 -0.099 RESID 66 (V): CB 30.340 30.340 31.100 -0.760 RESID 66 (V): H 7.831 7.831 8.515 -0.684 RESID 67 (S): N 110.222 110.222 114.386 -4.164 RESID 67 (S): HA 3.415 3.415 3.899 -0.484 RESID 67 (S): C 174.940 174.940 175.816 -0.876 RESID 67 (S): CA 60.310 60.310 60.910 -0.600 RESID 67 (S): CB 62.740 62.740 62.506 0.234 RESID 67 (S): H 7.379 7.379 7.652 -0.273 RESID 68 (K): N 118.440 118.440 118.453 -0.013 RESID 68 (K): HA 4.138 4.138 4.230 -0.092 RESID 68 (K): C 177.590 177.590 176.935 0.655 RESID 68 (K): CA 56.777 56.777 57.775 -0.998 RESID 68 (K): CB 31.650 31.650 33.408 -1.758 RESID 68 (K): H 7.125 7.125 7.528 -0.403 RESID 69 (F): N 113.589 113.589 113.652 -0.063 RESID 69 (F): HA 4.838 4.838 4.724 0.114 RESID 69 (F): C 175.910 175.910 175.979 -0.069 RESID 69 (F): CA 56.180 56.180 55.165 1.015 RESID 69 (F): CB 37.750 37.750 37.957 -0.207 RESID 69 (F): H 7.276 7.276 7.399 -0.123 RESID 70 (Y): N 120.233 120.233 121.493 -1.260 RESID 70 (Y): HA 3.890 3.890 4.147 -0.257 RESID 70 (Y): C 173.710 173.710 176.796 -3.086 RESID 70 (Y): CA 60.020 60.020 61.745 -1.725 RESID 70 (Y): CB 37.590 37.590 37.026 0.564 RESID 70 (Y): H 7.055 7.055 8.010 -0.955 RESID 71 (D): N 115.241 115.241 118.700 -3.459 RESID 71 (D): HA 4.046 4.046 4.374 -0.328 RESID 71 (D): C 176.500 176.500 177.506 -1.006 RESID 71 (D): CA 53.490 53.490 55.870 -2.380 RESID 71 (D): CB 39.930 39.930 39.347 0.583 RESID 71 (D): H 8.193 8.193 7.895 0.298 RESID 72 (K): N 117.453 117.453 118.802 -1.349 RESID 72 (K): HA 3.965 3.965 4.286 -0.321 RESID 72 (K): C 175.720 175.720 176.400 -0.680 RESID 72 (K): CA 54.580 54.580 56.885 -2.305 RESID 72 (K): CB 32.880 32.880 32.512 0.368 RESID 72 (K): H 7.737 7.737 7.937 -0.200 RESID 73 (I): N 112.683 112.683 112.888 -0.205 RESID 73 (I): HA 4.490 4.490 4.646 -0.156 RESID 73 (I): C 174.170 174.170 174.101 0.069 RESID 73 (I): CA 58.390 58.390 58.321 0.069 RESID 73 (I): CB 40.700 40.700 41.640 -0.940 RESID 73 (I): H 6.776 6.776 7.480 -0.704 RESID 74 (N): N 122.212 122.212 118.569 3.643 RESID 74 (N): HA 4.379 4.379 4.629 -0.250 RESID 74 (N): C 176.870 176.870 176.502 0.368 RESID 74 (N): CA 55.140 55.140 53.388 1.752 RESID 74 (N): CB 39.900 39.900 39.178 0.722 RESID 74 (N): H 8.615 8.615 8.876 -0.261 RESID 75 (Q): N 125.170 125.170 124.886 0.284 RESID 75 (Q): HA 4.178 4.178 3.664 0.514 RESID 75 (Q): C 176.850 176.850 177.720 -0.870 RESID 75 (Q): CA 59.660 59.660 59.210 0.450 RESID 75 (Q): CB 29.240 29.240 27.965 1.275 RESID 75 (Q): H 9.034 9.034 8.799 0.235 RESID 76 (L): N 117.920 117.920 118.248 -0.328 RESID 76 (L): HA 3.965 3.965 3.947 0.018 RESID 76 (L): C 179.680 179.680 178.579 1.101 RESID 76 (L): CA 57.470 57.470 57.044 0.427 RESID 76 (L): CB 40.460 40.460 41.297 -0.837 RESID 76 (L): H 8.090 8.090 8.149 -0.059 RESID 77 (S): N 116.225 116.225 115.995 0.230 RESID 77 (S): HA 3.922 3.922 3.674 0.248 RESID 77 (S): C 172.930 172.930 176.127 -3.197 RESID 77 (S): CA 62.290 62.290 61.426 0.864 RESID 77 (S): CB 62.500 62.500 62.842 -0.342 RESID 77 (S): H 7.510 7.510 7.535 -0.025 RESID 78 (V): N 117.910 117.910 118.941 -1.031 RESID 78 (V): HA 3.144 3.144 3.938 -0.794 RESID 78 (V): C 177.380 177.380 177.399 -0.019 RESID 78 (V): CA 67.540 67.540 65.867 1.673 RESID 78 (V): CB 31.660 31.660 30.936 0.724 RESID 78 (V): H 7.315 7.315 7.596 -0.281 RESID 79 (V): N 115.795 115.795 117.031 -1.236 RESID 79 (V): HA 3.296 3.296 3.551 -0.255 RESID 79 (V): C 177.190 177.190 177.420 -0.230 RESID 79 (V): CA 67.010 67.010 66.202 0.808 RESID 79 (V): CB 31.760 31.760 30.976 0.784 RESID 79 (V): H 7.571 7.571 7.727 -0.156 RESID 80 (K): N 119.090 119.090 121.129 -2.039 RESID 80 (K): HA 3.770 3.770 3.839 -0.069 RESID 80 (K): C 180.080 180.080 178.779 1.301 RESID 80 (K): CA 60.410 60.410 59.610 0.800 RESID 80 (K): CB 31.495 31.495 32.069 -0.574 RESID 80 (K): H 7.762 7.762 7.958 -0.196 RESID 81 (Y): N 120.664 120.664 118.045 2.619 RESID 81 (Y): HA 3.760 3.760 4.457 -0.697 RESID 81 (Y): C 178.834 178.834 178.419 0.415 RESID 81 (Y): CA 57.120 57.120 59.833 -2.713 RESID 81 (Y): CB 35.720 35.720 37.779 -2.059 RESID 81 (Y): H 8.320 8.320 7.571 0.749 RESID 82 (L): N 122.470 122.470 121.096 1.374 RESID 82 (L): HA 3.246 3.246 3.901 -0.655 RESID 82 (L): C 178.815 178.815 178.482 0.333 RESID 82 (L): CA 57.860 57.860 57.899 -0.039 RESID 82 (L): CB 39.270 39.270 41.281 -2.011 RESID 82 (L): H 7.958 7.958 7.741 0.217 RESID 83 (L): N 119.300 119.300 119.483 -0.183 RESID 83 (L): HA 3.709 3.709 3.720 -0.011 RESID 83 (L): C 177.820 177.820 178.595 -0.775 RESID 83 (L): CA 58.710 58.710 58.612 0.098 RESID 83 (L): CB 39.710 39.710 41.348 -1.638 RESID 83 (L): H 8.892 8.892 8.681 0.211 RESID 84 (A): N 119.895 119.895 120.071 -0.176 RESID 84 (A): HA 4.248 4.248 3.960 0.288 RESID 84 (A): C 180.330 180.330 180.111 0.219 RESID 84 (A): CA 54.730 54.730 55.313 -0.583 RESID 84 (A): CB 18.810 18.810 18.100 0.710 RESID 84 (A): H 8.169 8.169 7.940 0.229 RESID 85 (S): N 115.940 115.940 115.098 0.842 RESID 85 (S): HA 4.343 4.343 4.122 0.221 RESID 85 (S): C 173.900 173.900 176.391 -2.491 RESID 85 (S): CA 60.480 60.480 62.106 -1.627 RESID 85 (S): CB 63.200 63.200 63.313 -0.113 RESID 85 (S): H 7.820 7.820 7.559 0.261 RESID 86 (L): N 118.282 118.282 122.412 -4.130 RESID 86 (L): HA 4.225 4.225 4.204 0.021 RESID 86 (L): C 178.170 178.170 177.935 0.235 RESID 86 (L): CA 54.610 54.610 56.546 -1.936 RESID 86 (L): CB 42.156 42.156 41.947 0.209 RESID 86 (L): H 7.568 7.568 8.358 -0.790 RESID 87 (K): N 121.521 121.521 116.642 4.879 RESID 87 (K): HA 4.028 4.028 4.127 -0.099 RESID 87 (K): C 176.880 176.880 177.908 -1.028 RESID 87 (K): CA 59.176 59.176 58.187 0.989 RESID 87 (K): CB 32.259 32.259 32.230 0.029 RESID 87 (K): H 7.125 7.125 8.339 -1.214 RESID 88 (D): N 117.605 117.605 118.046 -0.441 RESID 88 (D): HA 4.668 4.668 4.569 0.099 RESID 88 (D): C 175.600 175.600 176.472 -0.872 RESID 88 (D): CA 54.600 54.600 55.608 -1.008 RESID 88 (D): CB 40.867 40.867 41.609 -0.742 RESID 88 (D): H 8.358 8.358 7.652 0.706 RESID 89 (S): N 113.811 113.811 116.454 -2.643 RESID 89 (S): HA 4.237 4.237 4.334 -0.097 RESID 89 (S): C 176.040 176.040 175.532 0.508 RESID 89 (S): CA 58.260 58.260 60.129 -1.869 RESID 89 (S): CB 63.831 63.831 63.702 0.129 RESID 89 (S): H 7.561 7.561 7.535 0.026 RESID 90 (K): N 125.490 125.490 124.387 1.103 RESID 90 (K): HA 4.105 4.105 4.464 -0.359 RESID 90 (K): C 175.110 175.110 175.287 -0.177 RESID 90 (K): CA 55.080 55.080 55.818 -0.738 RESID 90 (K): CB 32.142 32.142 30.718 1.424 RESID 90 (K): H 8.723 8.723 8.560 0.163 RESID 91 (D): N 120.393 120.393 118.849 1.544 RESID 91 (D): HA 4.651 4.651 4.807 -0.156 RESID 91 (D): C 176.100 176.100 174.277 1.823 RESID 91 (D): CA 52.200 52.200 53.898 -1.698 RESID 91 (D): CB 40.700 40.700 42.868 -2.168 RESID 91 (D): H 7.924 7.924 7.648 0.276 RESID 92 (F): N 122.620 122.620 116.309 6.311 RESID 92 (F): HA 4.364 4.364 5.097 -0.733 RESID 92 (F): CA 60.200 60.200 56.486 3.714 RESID 92 (F): CB 39.800 39.800 40.468 -0.668 RESID 92 (F): H 7.823 7.823 8.389 -0.566 RESID 93 (D): N 117.970 117.970 122.607 -4.637 RESID 93 (D): HA 4.471 4.471 4.143 0.328 RESID 93 (D): C 179.160 179.160 177.853 1.307 RESID 93 (D): CA 57.860 57.860 57.279 0.581 RESID 93 (D): CB 40.310 40.310 41.137 -0.827 RESID 93 (D): H 8.309 8.309 8.348 -0.039 RESID 94 (E): N 123.150 123.150 120.486 2.664 RESID 94 (E): HA 4.136 4.136 4.029 0.107 RESID 94 (E): C 178.700 178.700 178.900 -0.200 RESID 94 (E): CA 59.340 59.340 59.674 -0.334 RESID 94 (E): CB 29.860 29.860 29.597 0.263 RESID 94 (E): H 7.884 7.884 8.933 -1.049 RESID 95 (S): N 115.910 115.910 115.977 -0.067 RESID 95 (S): HA 4.326 4.326 4.271 0.055 RESID 95 (S): C 175.360 175.360 176.659 -1.299 RESID 95 (S): CA 62.500 62.500 61.443 1.057 RESID 95 (S): CB 62.230 62.230 62.888 -0.658 RESID 95 (S): H 8.181 8.181 8.287 -0.106 RESID 96 (L): N 119.630 119.630 123.328 -3.698 RESID 96 (L): HA 3.900 3.900 4.058 -0.158 RESID 96 (L): C 178.170 178.170 178.420 -0.250 RESID 96 (L): CA 58.330 58.330 57.847 0.483 RESID 96 (L): CB 41.550 41.550 41.436 0.114 RESID 96 (L): H 8.238 8.238 7.576 0.662 RESID 97 (K): N 120.131 120.131 118.710 1.421 RESID 97 (K): HA 4.063 4.063 3.963 0.100 RESID 97 (K): C 178.800 178.800 179.024 -0.224 RESID 97 (K): CA 59.460 59.460 59.618 -0.158 RESID 97 (K): CB 31.660 31.660 31.876 -0.216 RESID 97 (K): H 7.585 7.585 7.706 -0.121 RESID 98 (Y): N 117.727 117.727 119.424 -1.697 RESID 98 (Y): HA 4.060 4.060 4.160 -0.100 RESID 98 (Y): C 179.900 179.900 178.195 1.705 RESID 98 (Y): CA 63.130 63.130 62.540 0.590 RESID 98 (Y): CB 39.240 39.240 38.484 0.756 RESID 98 (Y): H 8.034 8.034 8.517 -0.483 RESID 99 (L): N 120.667 120.667 117.931 2.736 RESID 99 (L): HA 3.908 3.908 4.150 -0.242 RESID 99 (L): C 177.440 177.440 178.769 -1.329 RESID 99 (L): CA 58.560 58.560 57.018 1.542 RESID 99 (L): CB 42.040 42.040 41.798 0.242 RESID 99 (L): H 8.224 8.224 8.245 -0.021 RESID 100 (D): N 119.480 119.480 121.660 -2.180 RESID 100 (D): HA 4.330 4.330 4.294 0.036 RESID 100 (D): C 179.770 179.770 177.800 1.970 RESID 100 (D): CA 57.530 57.530 58.230 -0.700 RESID 100 (D): CB 40.844 40.844 40.892 -0.048 RESID 100 (D): H 8.606 8.606 8.005 0.601 RESID 101 (D): N 120.060 120.060 120.158 -0.098 RESID 101 (D): HA 4.365 4.365 4.371 -0.006 RESID 101 (D): C 178.410 178.410 178.279 0.131 RESID 101 (D): CA 57.020 57.020 57.332 -0.312 RESID 101 (D): CB 40.340 40.340 40.952 -0.612 RESID 101 (D): H 8.459 8.459 8.049 0.410 RESID 102 (L): N 121.600 121.600 120.810 0.790 RESID 102 (L): HA 3.897 3.897 3.960 -0.063 RESID 102 (L): C 178.890 178.890 178.264 0.626 RESID 102 (L): CA 57.238 57.238 57.414 -0.176 RESID 102 (L): CB 39.830 39.830 41.794 -1.964 RESID 102 (L): H 7.698 7.698 8.054 -0.356 RESID 103 (K): N 119.150 119.150 119.965 -0.815 RESID 103 (K): HA 3.601 3.601 4.012 -0.411 RESID 103 (K): C 177.630 177.630 178.821 -1.191 RESID 103 (K): CA 60.630 60.630 59.842 0.788 RESID 103 (K): CB 32.340 32.340 32.355 -0.014 RESID 103 (K): H 8.128 8.128 8.336 -0.208 RESID 104 (A): N 119.949 119.949 121.381 -1.432 RESID 104 (A): HA 4.211 4.211 4.034 0.177 RESID 104 (A): C 179.710 179.710 180.092 -0.382 RESID 104 (A): CA 55.120 55.120 55.002 0.118 RESID 104 (A): CB 17.844 17.844 18.244 -0.400 RESID 104 (A): H 8.119 8.119 7.930 0.189 RESID 105 (Q): N 119.420 119.420 118.346 1.074 RESID 105 (Q): HA 4.079 4.079 4.021 0.058 RESID 105 (Q): C 179.850 179.850 178.552 1.298 RESID 105 (Q): CA 58.910 58.910 58.506 0.404 RESID 105 (Q): CB 27.850 27.850 28.085 -0.235 RESID 105 (Q): H 8.023 8.023 7.921 0.102 RESID 106 (F): N 119.920 119.920 118.394 1.526 RESID 106 (F): HA 4.340 4.340 4.431 -0.091 RESID 106 (F): C 178.010 178.010 177.485 0.525 RESID 106 (F): CA 57.330 57.330 60.016 -2.686 RESID 106 (F): CB 37.200 37.200 38.445 -1.245 RESID 106 (F): H 8.541 8.541 7.828 0.713 RESID 107 (Q): N 118.943 118.943 118.693 0.250 RESID 107 (Q): HA 4.094 4.094 4.181 -0.087 RESID 107 (Q): C 179.370 179.370 179.051 0.319 RESID 107 (Q): CA 59.270 59.270 58.724 0.547 RESID 107 (Q): CB 28.490 28.490 28.790 -0.300 RESID 107 (Q): H 8.753 8.753 7.835 0.918 RESID 108 (E): N 121.230 121.230 121.705 -0.475 RESID 108 (E): HA 4.141 4.141 4.158 -0.017 RESID 108 (E): C 179.460 179.460 178.372 1.088 RESID 108 (E): CA 59.100 59.100 59.006 0.094 RESID 108 (E): CB 29.220 29.220 29.825 -0.605 RESID 108 (E): H 8.183 8.183 8.415 -0.232 RESID 109 (L): N 120.196 120.196 118.423 1.773 RESID 109 (L): HA 4.087 4.087 4.284 -0.197 RESID 109 (L): C 179.600 179.600 177.371 2.229 RESID 109 (L): CA 58.010 58.010 55.855 2.155 RESID 109 (L): CB 41.660 41.660 40.963 0.697 RESID 109 (L): H 7.988 7.988 8.299 -0.311 RESID 110 (D): N 119.355 119.355 121.446 -2.091 RESID 110 (D): HA 4.594 4.594 4.343 0.251 RESID 110 (D): C 178.110 178.110 177.854 0.256 RESID 110 (D): CA 56.360 56.360 57.902 -1.542 RESID 110 (D): CB 40.220 40.220 41.068 -0.848 RESID 110 (D): H 7.962 7.962 7.773 0.189 RESID 111 (S): N 115.990 115.990 112.992 2.998 RESID 111 (S): HA 4.345 4.345 4.385 -0.040 RESID 111 (S): C 175.640 175.640 175.726 -0.086 RESID 111 (S): CA 60.490 60.490 59.766 0.724 RESID 111 (S): CB 63.225 63.225 63.036 0.189 RESID 111 (S): H 8.067 8.067 8.369 -0.302 RESID 112 (K): N 120.764 120.764 120.341 0.423 RESID 112 (K): HA 4.314 4.314 4.434 -0.120 RESID 112 (K): C 176.940 176.940 177.539 -0.599 RESID 112 (K): CA 56.927 56.927 57.297 -0.371 RESID 112 (K): CB 32.559 32.559 33.984 -1.425 RESID 112 (K): H 7.734 7.734 7.836 -0.102 RESID 113 (K): N 119.910 119.910 114.275 5.635 RESID 113 (K): HA 4.247 4.247 4.588 -0.341 RESID 113 (K): C 176.870 176.870 176.577 0.293 RESID 113 (K): CA 57.011 57.011 56.207 0.804 RESID 113 (K): CB 32.518 32.518 34.318 -1.800 RESID 113 (K): H 7.836 7.836 8.148 -0.312 RESID 114 (Q): N 120.303 120.303 118.534 1.769 RESID 114 (Q): HA 4.289 4.289 4.653 -0.364 RESID 114 (Q): CA 56.330 56.330 55.120 1.210 RESID 114 (Q): CB 29.180 29.180 29.335 -0.155 RESID 114 (Q): H 8.333 8.333 7.981 0.352 RESID 115 (R): N 121.335 121.335 118.982 2.353 RESID 115 (R): HA 4.306 4.306 4.140 0.166 RESID 115 (R): CA 56.610 56.610 57.505 -0.895 RESID 115 (R): CB 30.640 30.640 30.478 0.162 RESID 115 (R): H 8.347 8.347 7.799 0.548 RESID 116 (N): HA 4.785 4.785 4.261 0.524 RESID 116 (N): C 175.130 175.130 174.763 0.367 RESID 116 (N): CA 53.100 53.100 55.658 -2.558 RESID 116 (N): CB 39.090 39.090 37.004 2.086 RESID 117 (N): N 118.260 118.260 121.801 -3.541 RESID 117 (N): HA 4.711 4.711 4.584 0.127 RESID 117 (N): C 175.610 175.610 176.758 -1.148 RESID 117 (N): CA 53.230 53.230 54.490 -1.260 RESID 117 (N): CB 38.729 38.729 38.258 0.471 RESID 117 (N): H 8.428 8.428 7.983 0.445 RESID 118 (G): N 109.052 109.052 115.219 -6.167 RESID 118 (G): C 174.210 174.210 175.473 -1.263 RESID 118 (G): CA 45.415 45.415 46.514 -1.099 RESID 118 (G): H 8.486 8.486 8.786 -0.300 RESID 119 (S): N 115.711 115.711 117.706 -1.995 RESID 119 (S): HA 4.450 4.450 4.277 0.173 RESID 119 (S): C 174.290 174.290 174.743 -0.453 RESID 119 (S): CA 58.450 58.450 59.442 -0.992 RESID 119 (S): CB 63.940 63.940 63.738 0.202 RESID 119 (S): H 8.027 8.027 7.984 0.044 RESID 120 (K): N 122.990 122.990 118.507 4.483 RESID 120 (K): HA 4.313 4.313 3.905 0.408 RESID 120 (K): CA 56.070 56.070 57.300 -1.230 RESID 120 (K): CB 32.780 32.780 30.303 2.477 RESID 120 (K): H 8.446 8.446 7.883 0.563 RESID 121 (D): N 121.190 121.190 118.370 2.820 RESID 121 (D): HA 4.594 4.594 4.718 -0.124 RESID 121 (D): CA 54.800 54.800 52.731 2.069 RESID 121 (D): CB 41.770 41.770 43.660 -1.890 RESID 121 (D): H 8.194 8.194 7.346 0.848 RESID 122 (H): HA 4.839 4.839 4.737 0.102 RESID 122 (H): C 175.170 175.170 175.172 -0.002 RESID 122 (H): CA 56.490 56.490 55.572 0.918 RESID 122 (H): CB 28.010 28.010 30.213 -2.203 RESID 123 (G): N 109.174 109.174 108.772 0.402 RESID 123 (G): C 175.700 175.700 174.842 0.858 RESID 123 (G): CA 47.260 47.260 45.800 1.460 RESID 123 (G): H 8.617 8.617 8.758 -0.141 RESID 124 (D): N 120.900 120.900 121.868 -0.968 RESID 124 (D): HA 4.435 4.435 4.389 0.046 RESID 124 (D): C 176.890 176.890 177.461 -0.571 RESID 124 (D): CA 56.900 56.900 56.818 0.082 RESID 124 (D): CB 40.170 40.170 40.966 -0.796 RESID 124 (D): H 8.704 8.704 8.740 -0.036 RESID 125 (G): N 109.476 109.476 105.298 4.178 RESID 125 (G): C 174.840 174.840 175.153 -0.313 RESID 125 (G): CA 47.150 47.150 46.534 0.616 RESID 125 (G): H 8.436 8.436 8.104 0.332 RESID 126 (I): N 121.826 121.826 113.043 8.783 RESID 126 (I): HA 3.657 3.657 4.414 -0.757 RESID 126 (I): C 179.600 179.600 175.829 3.771 RESID 126 (I): CA 66.200 66.200 61.180 5.020 RESID 126 (I): CB 38.080 38.080 39.887 -1.807 RESID 126 (I): H 8.469 8.469 7.492 0.977 RESID 127 (L): N 119.710 119.710 124.147 -4.437 RESID 127 (L): HA 4.228 4.228 4.169 0.059 RESID 127 (L): C 180.380 180.380 177.977 2.403 RESID 127 (L): CA 58.290 58.290 58.436 -0.146 RESID 127 (L): CB 41.900 41.900 41.616 0.284 RESID 127 (L): H 7.955 7.955 8.582 -0.627 RESID 128 (L): N 119.500 119.500 120.660 -1.160 RESID 128 (L): HA 4.222 4.222 3.930 0.292 RESID 128 (L): C 176.100 176.100 178.456 -2.356 RESID 128 (L): CA 57.840 57.840 58.536 -0.696 RESID 128 (L): CB 42.300 42.300 41.103 1.197 RESID 128 (L): H 7.482 7.482 8.150 -0.668 RESID 129 (I): N 121.176 121.176 118.411 2.765 RESID 129 (I): HA 3.440 3.440 3.629 -0.189 RESID 129 (I): C 177.590 177.590 177.923 -0.333 RESID 129 (I): CA 66.530 66.530 65.218 1.312 RESID 129 (I): CB 38.090 38.090 37.364 0.726 RESID 129 (I): H 8.238 8.238 7.776 0.462 RESID 130 (D): N 120.580 120.580 121.386 -0.806 RESID 130 (D): HA 4.561 4.561 4.306 0.255 RESID 130 (D): C 180.380 180.380 178.332 2.048 RESID 130 (D): CA 58.010 58.010 57.973 0.037 RESID 130 (D): CB 39.800 39.800 40.775 -0.975 RESID 130 (D): H 9.175 9.175 8.691 0.484 RESID 131 (S): N 117.055 117.055 116.063 0.992 RESID 131 (S): HA 4.350 4.350 4.166 0.184 RESID 131 (S): CA 61.610 61.610 62.237 -0.627 RESID 131 (S): CB 62.670 62.670 63.073 -0.403 RESID 131 (S): H 8.147 8.147 8.013 0.134 RESID 132 (E): N 125.100 125.100 122.533 2.567 RESID 132 (E): HA 4.076 4.076 4.161 -0.085 RESID 132 (E): C 178.170 178.170 179.011 -0.841 RESID 132 (E): CA 58.250 58.250 59.106 -0.856 RESID 132 (E): CB 29.240 29.240 29.330 -0.090 RESID 132 (E): H 7.992 7.992 8.249 -0.257 RESID 133 (I): N 126.599 126.599 120.603 5.996 RESID 133 (I): HA 3.418 3.418 3.715 -0.297 RESID 133 (I): C 177.100 177.100 178.024 -0.924 RESID 133 (I): CA 66.950 66.950 63.964 2.986 RESID 133 (I): CB 38.390 38.390 36.812 1.578 RESID 133 (I): H 9.336 9.336 8.480 0.856 RESID 134 (A): N 120.800 120.800 122.791 -1.991 RESID 134 (A): HA 4.192 4.192 4.009 0.183 RESID 134 (A): C 180.640 180.640 179.904 0.736 RESID 134 (A): CA 55.400 55.400 55.594 -0.194 RESID 134 (A): CB 17.460 17.460 18.188 -0.728 RESID 134 (A): H 7.846 7.846 8.528 -0.682 RESID 135 (R): N 118.650 118.650 118.364 0.286 RESID 135 (R): HA 3.970 3.970 4.003 -0.033 RESID 135 (R): C 178.830 178.830 179.089 -0.259 RESID 135 (R): CA 59.460 59.460 59.839 -0.379 RESID 135 (R): CB 31.040 31.040 30.317 0.723 RESID 135 (R): H 7.906 7.906 8.377 -0.471 RESID 136 (T): N 117.218 117.218 115.030 2.188 RESID 136 (T): HA 3.688 3.688 4.129 -0.441 RESID 136 (T): C 176.190 176.190 175.946 0.244 RESID 136 (T): CA 67.480 67.480 66.268 1.212 RESID 136 (T): CB 67.920 67.920 69.129 -1.209 RESID 136 (T): H 8.228 8.228 8.282 -0.054 RESID 137 (Y): N 121.070 121.070 121.314 -0.244 RESID 137 (Y): HA 4.060 4.060 4.438 -0.378 RESID 137 (Y): C 178.380 178.380 176.773 1.607 RESID 137 (Y): CA 62.860 62.860 60.632 2.228 RESID 137 (Y): CB 37.870 37.870 38.902 -1.032 RESID 137 (Y): H 8.485 8.485 8.327 0.158 RESID 138 (L): N 119.140 119.140 118.471 0.669 RESID 138 (L): HA 4.030 4.030 4.191 -0.161 RESID 138 (L): CA 57.520 57.520 55.920 1.600 RESID 138 (L): CB 41.950 41.950 42.481 -0.531 RESID 138 (L): H 7.524 7.524 7.796 -0.272 RESID 139 (L): N 119.980 119.980 119.907 0.073 RESID 139 (L): HA 3.967 3.967 4.048 -0.081 RESID 139 (L): CA 57.310 57.310 55.506 1.804 RESID 139 (L): CB 41.490 41.490 42.462 -0.972 RESID 139 (L): H 7.608 7.608 7.430 0.178 RESID 140 (K): N 118.940 118.940 125.556 -6.616 RESID 140 (K): HA 3.691 3.691 4.080 -0.389 RESID 140 (K): CA 58.660 58.660 56.478 2.182 RESID 140 (K): CB 32.590 32.590 33.331 -0.741 RESID 140 (K): H 7.858 7.858 8.083 -0.225 RESID 141 (N): N 116.896 116.896 118.204 -1.308 RESID 141 (N): HA 4.551 4.551 4.227 0.324 RESID 141 (N): CA 54.600 54.600 55.361 -0.761 RESID 141 (N): CB 38.550 38.550 38.825 -0.275 RESID 141 (N): H 8.011 8.011 8.667 -0.656 RESID 142 (D): N 120.270 120.270 116.298 3.972 RESID 142 (D): HA 4.562 4.562 4.568 -0.006 RESID 142 (D): CA 55.800 55.800 52.938 2.862 RESID 142 (D): CB 40.920 40.920 40.446 0.474 RESID 142 (D): H 8.012 8.012 7.730 0.282 RESID 143 (L): N 120.828 120.828 125.067 -4.239 RESID 143 (L): HA 4.290 4.290 4.348 -0.058 RESID 143 (L): CA 56.490 56.490 56.099 0.391 RESID 143 (L): CB 42.370 42.370 42.194 0.176 RESID 143 (L): H 7.844 7.844 7.725 0.119 RESID 144 (V): N 119.340 119.340 121.823 -2.483 RESID 144 (V): HA 3.958 3.958 4.482 -0.524 RESID 144 (V): CA 63.680 63.680 60.194 3.486 RESID 144 (V): CB 32.170 32.170 34.713 -2.543 RESID 144 (V): H 7.870 7.870 7.680 0.190 RESID 145 (K): N 119.706 119.706 123.150 -3.444 RESID 145 (K): HA 4.219 4.219 4.020 0.199 RESID 145 (K): CA 57.090 57.090 58.709 -1.619 RESID 145 (K): CB 33.040 33.040 32.234 0.806 RESID 145 (K): H 8.029 8.029 8.763 -0.734 RESID 146 (A): N 123.501 123.501 120.499 3.002 RESID 146 (A): HA 4.238 4.238 4.250 -0.012 RESID 146 (A): CA 53.170 53.170 52.748 0.422 RESID 146 (A): CB 18.860 18.860 18.893 -0.033 RESID 146 (A): H 8.113 8.113 7.867 0.246 RESID 147 (R): N 119.440 119.440 120.139 -0.699 RESID 147 (R): CA 56.950 56.950 56.046 0.904 RESID 147 (R): CB 31.590 31.590 30.305 1.285 RESID 147 (R): H 8.148 8.148 7.625 0.523 RESID 148 (D): N 120.550 120.550 119.031 1.519 RESID 148 (D): HA 4.560 4.560 4.695 -0.135 RESID 148 (D): CA 54.780 54.780 53.050 1.730 RESID 148 (D): CB 40.880 40.880 42.134 -1.254 RESID 148 (D): H 8.241 8.241 8.018 0.223 RESID 149 (L): N 121.270 121.270 120.742 0.528 RESID 149 (L): HA 4.234 4.234 4.245 -0.011 RESID 149 (L): CA 55.280 55.280 56.903 -1.623 RESID 149 (L): CB 42.004 42.004 42.365 -0.361 RESID 149 (L): H 7.975 7.975 8.345 -0.370 RESID 150 (L): N 119.970 119.970 120.174 -0.204 RESID 150 (L): CA 55.500 55.500 54.490 1.010 RESID 150 (L): CB 42.430 42.430 42.147 0.283 RESID 150 (L): H 7.882 7.882 8.339 -0.457 RESID 151 (D): N 120.490 120.490 124.713 -4.223 RESID 151 (D): HA 4.221 4.221 4.769 -0.548 RESID 151 (D): CA 55.020 55.020 53.155 1.865 RESID 151 (D): CB 41.400 41.400 44.288 -2.888 RESID 151 (D): H 8.125 8.125 7.903 0.222 RESID 152 (D): N 120.280 120.280 120.888 -0.608 RESID 152 (D): HA 4.563 4.563 4.402 0.161 RESID 152 (D): CA 54.500 54.500 55.750 -1.250 RESID 152 (D): CB 41.050 41.050 40.663 0.387 RESID 152 (D): H 8.178 8.178 8.653 -0.475 RESID 153 (L): N 121.736 121.736 118.649 3.087 RESID 153 (L): HA 4.241 4.241 4.122 0.119 RESID 153 (L): CA 56.050 56.050 55.890 0.160 RESID 153 (L): CB 42.040 42.040 42.161 -0.121 RESID 153 (L): H 8.126 8.126 7.986 0.140 RESID 155 (K): N 120.974 120.974 122.792 -1.818 RESID 155 (K): HA 4.309 4.309 4.266 0.043 RESID 155 (K): CA 56.100 56.100 56.275 -0.175 RESID 155 (K): CB 32.930 32.930 32.519 0.411 RESID 155 (K): H 7.969 7.969 8.557 -0.588 RESID 156 (T): N 114.520 114.520 113.597 0.923 RESID 156 (T): HA 4.290 4.290 4.169 0.121 RESID 156 (T): CA 62.300 62.300 62.033 0.267 RESID 156 (T): CB 69.670 69.670 66.809 2.861 RESID 156 (T): H 8.076 8.076 8.558 -0.482 RESID 157 (L): N 120.050 120.050 125.910 -5.860 RESID 157 (L): HA 4.181 4.181 4.221 -0.040 RESID 157 (L): CA 56.820 56.820 54.847 1.973 RESID 157 (L): CB 43.300 43.300 42.392 0.908 RESID 157 (L): H 8.304 8.304 7.799 0.505 RESID 158 (D): N 124.410 124.410 128.368 -3.958 RESID 158 (D): HA 4.511 4.511 4.639 -0.128 RESID 158 (D): CA 54.680 54.680 54.734 -0.054 RESID 158 (D): CB 40.695 40.695 41.709 -1.014 RESID 158 (D): H 7.975 7.975 8.485 -0.510 RESID 159 (K): N 128.070 128.070 121.439 6.631 RESID 159 (K): HA 4.317 4.317 4.529 -0.212 RESID 159 (K): CA 56.140 56.140 55.113 1.027 RESID 159 (K): CB 32.780 32.780 35.069 -2.289 RESID 159 (K): H 7.965 7.965 8.381 -0.416 N HA C CA CB H RESID 3 (N): -1.695 -0.346 1.444 0.080 -3.022 -0.145 RESID 4 (N): -2.567 -0.186 0.004 1.233 -1.402 -0.265 RESID 5 (H): -2.785 0.336 -0.238 -2.081 -0.551 -0.467 RESID 6 (E): 2.634 0.086 -0.782 -1.099 0.885 -0.566 RESID 7 (I): -1.106 -0.045 -0.729 -1.728 -1.026 0.425 RESID 8 (D): -1.451 0.040 0.663 -0.863 -0.010 0.164 RESID 9 (T): -0.894 -0.049 -0.139 -1.809 -0.172 0.049 RESID 10 (I): 0.985 0.140 2.091 -1.829 0.332 -0.156 RESID 11 (L): -2.408 0.309 -0.268 -0.532 0.841 -0.367 RESID 12 (S): -0.092 -0.185 -0.037 -0.175 -0.598 0.155 RESID 13 (T): -2.511 -0.144 0.179 -0.270 0.113 -0.490 RESID 14 (L): -1.789 0.225 -1.253 -0.439 0.634 -0.904 RESID 15 (R): 1.940 -1.707 -0.330 -0.280 -0.559 0.065 RESID 16 (M): -2.329 -0.244 0.293 -0.213 -0.723 -0.637 RESID 17 (E): -3.384 -0.046 -0.801 -0.894 0.992 -0.926 RESID 18 (A): 0.399 -0.049 -0.192 -0.853 1.203 -0.283 RESID 19 (D): 2.851 -0.025 ----- 0.646 1.922 0.247 RESID 20 (P): ----- -0.515 0.823 -0.345 0.157 ----- RESID 21 (S): 0.696 -0.032 0.131 0.242 -0.128 -0.082 RESID 22 (L): -1.488 0.118 0.394 -1.116 0.740 0.598 RESID 23 (H): 3.097 0.199 ----- 0.335 0.812 0.319 RESID 24 (P): ----- -0.170 0.442 0.789 -0.283 ----- RESID 25 (L): -5.008 -0.385 -1.582 -0.123 0.342 -0.471 RESID 26 (F): -2.313 -0.846 0.543 2.666 0.511 -0.448 RESID 27 (E): -1.396 -0.074 0.326 -0.497 -0.216 -0.629 RESID 28 (Q): 0.369 -0.652 -1.025 0.230 -1.496 -0.768 RESID 29 (F): -4.307 0.294 0.602 -5.172 -1.699 0.308 RESID 30 (E): -4.223 -0.079 -0.774 -0.334 0.698 -1.029 RESID 31 (K): -0.904 0.153 -0.359 -0.562 0.583 -0.077 RESID 32 (F): -1.841 0.381 0.210 -2.279 -0.062 0.643 RESID 33 (Y): -2.197 -0.040 0.279 0.072 0.200 -0.231 RESID 34 (E): 0.590 -0.320 -0.442 0.722 -0.713 -0.027 RESID 35 (E): -2.177 -0.041 -1.635 0.250 0.874 -0.247 RESID 36 (K): 0.180 -1.049 -0.775 -0.887 1.844 -0.260 RESID 37 (L): -0.868 0.189 0.513 -1.427 0.733 -0.461 RESID 38 (W): -1.247 0.413 0.701 -1.100 2.227 -0.251 RESID 39 (F): 3.943 0.010 0.758 1.284 0.291 1.417 RESID 40 (Q): 3.520 -0.367 0.164 1.775 -2.559 0.753 RESID 41 (L): -3.415 0.063 -0.005 -0.052 -0.292 -0.129 RESID 42 (S): 0.476 0.141 -0.703 -1.131 -0.216 0.231 RESID 43 (E): 1.194 -0.005 -1.281 0.697 0.542 -0.476 RESID 44 (S): 0.411 0.068 -0.203 1.166 0.149 -0.217 RESID 45 (L): 0.830 0.069 -0.328 0.224 -0.827 0.538 RESID 46 (T): 2.972 0.037 -1.408 0.587 0.559 0.528 RESID 47 (K): -2.599 0.036 0.287 0.153 -0.023 -0.719 RESID 48 (F): -1.308 -0.147 0.270 2.118 1.088 -0.224 RESID 49 (F): -2.053 -0.230 -2.756 2.739 -0.419 0.718 RESID 50 (D): -2.759 0.336 0.159 -1.430 0.278 -0.154 RESID 51 (D): 2.800 -0.175 2.479 1.836 1.153 -0.370 RESID 52 (A): 1.793 0.214 1.124 1.118 0.288 0.481 RESID 53 (K): -3.906 0.262 0.576 -0.786 0.545 1.177 RESID 54 (S): 1.363 -0.172 -0.980 -2.299 1.635 0.705 RESID 55 (T): -2.931 -0.519 ----- 2.221 0.255 -0.212 RESID 56 (P): ----- 0.402 -1.716 -0.492 0.282 ----- RESID 57 (L): -0.827 0.388 -1.808 -2.730 3.272 0.519 RESID 58 (R): -0.791 -0.455 -1.746 4.019 1.113 -0.373 RESID 59 (L): -1.500 0.187 -0.006 0.064 -0.034 1.298 RESID 60 (R): -1.474 0.153 0.970 0.267 0.698 0.563 RESID 61 (L): 0.586 -0.101 1.516 0.281 0.534 0.825 RESID 62 (Y): 3.039 -0.140 -1.141 0.793 0.129 0.693 RESID 63 (D): 1.113 0.236 -0.016 0.322 0.738 0.878 RESID 64 (N): -3.779 -0.025 -1.639 -0.134 -0.797 0.054 RESID 65 (F): -3.130 0.263 -2.700 -1.487 0.896 -0.216 RESID 66 (V): -3.778 -0.254 -0.757 -0.099 -0.760 -0.684 RESID 67 (S): -4.164 -0.484 -0.876 -0.600 0.234 -0.273 RESID 68 (K): -0.013 -0.092 0.655 -0.998 -1.758 -0.403 RESID 69 (F): -0.063 0.114 -0.069 1.015 -0.207 -0.123 RESID 70 (Y): -1.260 -0.257 -3.086 -1.725 0.564 -0.955 RESID 71 (D): -3.459 -0.328 -1.006 -2.380 0.583 0.298 RESID 72 (K): -1.349 -0.321 -0.680 -2.305 0.368 -0.200 RESID 73 (I): -0.205 -0.156 0.069 0.069 -0.940 -0.704 RESID 74 (N): 3.643 -0.250 0.368 1.752 0.722 -0.261 RESID 75 (Q): 0.284 0.514 -0.870 0.450 1.275 0.235 RESID 76 (L): -0.328 0.018 1.101 0.427 -0.837 -0.059 RESID 77 (S): 0.230 0.248 -3.197 0.864 -0.342 -0.025 RESID 78 (V): -1.031 -0.794 -0.019 1.673 0.724 -0.281 RESID 79 (V): -1.236 -0.255 -0.230 0.808 0.784 -0.156 RESID 80 (K): -2.039 -0.069 1.301 0.800 -0.574 -0.196 RESID 81 (Y): 2.619 -0.697 0.415 -2.713 -2.059 0.749 RESID 82 (L): 1.374 -0.655 0.333 -0.039 -2.011 0.217 RESID 83 (L): -0.183 -0.011 -0.775 0.098 -1.638 0.211 RESID 84 (A): -0.176 0.288 0.219 -0.583 0.710 0.229 RESID 85 (S): 0.842 0.221 -2.491 -1.627 -0.113 0.261 RESID 86 (L): -4.130 0.021 0.235 -1.936 0.209 -0.790 RESID 87 (K): 4.879 -0.099 -1.028 0.989 0.029 -1.214 RESID 88 (D): -0.441 0.099 -0.872 -1.008 -0.742 0.706 RESID 89 (S): -2.643 -0.097 0.508 -1.869 0.129 0.026 RESID 90 (K): 1.103 -0.359 -0.177 -0.738 1.424 0.163 RESID 91 (D): 1.544 -0.156 1.823 -1.698 -2.168 0.276 RESID 92 (F): 6.311 -0.733 ----- 3.714 -0.668 -0.566 RESID 93 (D): -4.637 0.328 1.307 0.581 -0.827 -0.039 RESID 94 (E): 2.664 0.107 -0.200 -0.334 0.263 -1.049 RESID 95 (S): -0.067 0.055 -1.299 1.057 -0.658 -0.106 RESID 96 (L): -3.698 -0.158 -0.250 0.483 0.114 0.662 RESID 97 (K): 1.421 0.100 -0.224 -0.158 -0.216 -0.121 RESID 98 (Y): -1.697 -0.100 1.705 0.590 0.756 -0.483 RESID 99 (L): 2.736 -0.242 -1.329 1.542 0.242 -0.021 RESID 100 (D): -2.180 0.036 1.970 -0.700 -0.048 0.601 RESID 101 (D): -0.098 -0.006 0.131 -0.312 -0.612 0.410 RESID 102 (L): 0.790 -0.063 0.626 -0.176 -1.964 -0.356 RESID 103 (K): -0.815 -0.411 -1.191 0.788 -0.014 -0.208 RESID 104 (A): -1.432 0.177 -0.382 0.118 -0.400 0.189 RESID 105 (Q): 1.074 0.058 1.298 0.404 -0.235 0.102 RESID 106 (F): 1.526 -0.091 0.525 -2.686 -1.245 0.713 RESID 107 (Q): 0.250 -0.087 0.319 0.547 -0.300 0.918 RESID 108 (E): -0.475 -0.017 1.088 0.094 -0.605 -0.232 RESID 109 (L): 1.773 -0.197 2.229 2.155 0.697 -0.311 RESID 110 (D): -2.091 0.251 0.256 -1.542 -0.848 0.189 RESID 111 (S): 2.998 -0.040 -0.086 0.724 0.189 -0.302 RESID 112 (K): 0.423 -0.120 -0.599 -0.371 -1.425 -0.102 RESID 113 (K): 5.635 -0.341 0.293 0.804 -1.800 -0.312 RESID 114 (Q): 1.769 -0.364 ----- 1.210 -0.155 0.352 RESID 115 (R): 2.353 0.166 ----- -0.895 0.162 0.548 RESID 116 (N): ----- 0.524 0.367 -2.558 2.086 ----- RESID 117 (N): -3.541 0.127 -1.148 -1.260 0.471 0.445 RESID 118 (G): -6.167 ----- -1.263 -1.099 ----- -0.300 RESID 119 (S): -1.995 0.173 -0.453 -0.992 0.202 0.044 RESID 120 (K): 4.483 0.408 ----- -1.230 2.477 0.563 RESID 121 (D): 2.820 -0.124 ----- 2.069 -1.890 0.848 RESID 122 (H): ----- 0.102 -0.002 0.918 -2.203 ----- RESID 123 (G): 0.402 ----- 0.858 1.460 ----- -0.141 RESID 124 (D): -0.968 0.046 -0.571 0.082 -0.796 -0.036 RESID 125 (G): 4.178 ----- -0.313 0.616 ----- 0.332 RESID 126 (I): 8.783 -0.757 3.771 5.020 -1.807 0.977 RESID 127 (L): -4.437 0.059 2.403 -0.146 0.284 -0.627 RESID 128 (L): -1.160 0.292 -2.356 -0.696 1.197 -0.668 RESID 129 (I): 2.765 -0.189 -0.333 1.312 0.726 0.462 RESID 130 (D): -0.806 0.255 2.048 0.037 -0.975 0.484 RESID 131 (S): 0.992 0.184 ----- -0.627 -0.403 0.134 RESID 132 (E): 2.567 -0.085 -0.841 -0.856 -0.090 -0.257 RESID 133 (I): 5.996 -0.297 -0.924 2.986 1.578 0.856 RESID 134 (A): -1.991 0.183 0.736 -0.194 -0.728 -0.682 RESID 135 (R): 0.286 -0.033 -0.259 -0.379 0.723 -0.471 RESID 136 (T): 2.188 -0.441 0.244 1.212 -1.209 -0.054 RESID 137 (Y): -0.244 -0.378 1.607 2.228 -1.032 0.158 RESID 138 (L): 0.669 -0.161 ----- 1.600 -0.531 -0.272 RESID 139 (L): 0.073 -0.081 ----- 1.804 -0.972 0.178 RESID 140 (K): -6.616 -0.389 ----- 2.182 -0.741 -0.225 RESID 141 (N): -1.308 0.324 ----- -0.761 -0.275 -0.656 RESID 142 (D): 3.972 -0.006 ----- 2.862 0.474 0.282 RESID 143 (L): -4.239 -0.058 ----- 0.391 0.176 0.119 RESID 144 (V): -2.483 -0.524 ----- 3.486 -2.543 0.190 RESID 145 (K): -3.444 0.199 ----- -1.619 0.806 -0.734 RESID 146 (A): 3.002 -0.012 ----- 0.422 -0.033 0.246 RESID 147 (R): -0.699 ----- ----- 0.904 1.285 0.523 RESID 148 (D): 1.519 -0.135 ----- 1.730 -1.254 0.223 RESID 149 (L): 0.528 -0.011 ----- -1.623 -0.361 -0.370 RESID 150 (L): -0.204 ----- ----- 1.010 0.283 -0.457 RESID 151 (D): -4.223 -0.548 ----- 1.865 -2.888 0.222 RESID 152 (D): -0.608 0.161 ----- -1.250 0.387 -0.475 RESID 153 (L): 3.087 0.119 ----- 0.160 -0.121 0.140 RESID 155 (K): -1.818 0.043 ----- -0.175 0.411 -0.588 RESID 156 (T): 0.923 0.121 ----- 0.267 2.861 -0.482 RESID 157 (L): -5.860 -0.040 ----- 1.973 0.908 0.505 RESID 158 (D): -3.958 -0.128 ----- -0.054 -1.014 -0.510 RESID 159 (K): 6.631 -0.212 ----- 1.027 -2.289 -0.416 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 152 Average Difference: 0.252 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 157 Average Difference: 0.063 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 127 Average Difference: 0.077 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 157 Average Difference: -0.072 +/- 1.459 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 154 Average Difference: 0.079 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 152 Average Difference: 0.011 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.370 1.490 RESID 2 (F): HA 4.669 4.669 4.375 0.294 RESID 2 (F): C 175.375 175.375 176.175 -0.800 RESID 2 (F): CA 57.420 57.420 60.523 -3.103 RESID 2 (F): CB 39.560 39.560 39.386 0.174 RESID 2 (F): H 8.310 8.310 8.326 -0.016 RESID 3 (N): N 120.218 120.218 119.080 1.138 RESID 3 (N): HA 4.660 4.660 4.873 -0.213 RESID 3 (N): C 174.878 174.878 174.247 0.631 RESID 3 (N): CA 53.830 53.830 54.251 -0.421 RESID 3 (N): CB 39.494 39.494 39.602 -0.109 RESID 3 (N): H 8.600 8.600 8.507 0.093 RESID 4 (N): N 119.180 119.180 120.656 -1.476 RESID 4 (N): HA 4.661 4.661 4.679 -0.018 RESID 4 (N): C 175.395 175.395 175.434 -0.039 RESID 4 (N): CA 54.060 54.060 52.274 1.786 RESID 4 (N): CB 38.590 38.590 40.238 -1.648 RESID 4 (N): H 8.509 8.509 8.624 -0.115 RESID 5 (H): N 119.307 119.307 119.149 0.158 RESID 5 (H): HA 4.605 4.605 4.283 0.322 RESID 5 (H): C 176.254 176.254 177.181 -0.927 RESID 5 (H): CA 57.540 57.540 59.964 -2.424 RESID 5 (H): CB 29.730 29.730 29.964 -0.234 RESID 5 (H): H 8.463 8.463 8.392 0.071 RESID 6 (E): N 121.109 121.109 119.882 1.227 RESID 6 (E): HA 4.203 4.203 4.166 0.037 RESID 6 (E): C 178.146 178.146 178.884 -0.738 RESID 6 (E): CA 58.250 58.250 59.535 -1.285 RESID 6 (E): CB 29.800 29.800 28.870 0.930 RESID 6 (E): H 8.416 8.416 8.871 -0.455 RESID 7 (I): N 119.745 119.745 120.158 -0.413 RESID 7 (I): HA 3.883 3.883 3.834 0.049 RESID 7 (I): C 176.770 176.770 177.565 -0.795 RESID 7 (I): CA 62.600 62.600 64.849 -2.249 RESID 7 (I): CB 37.050 37.050 37.901 -0.851 RESID 7 (I): H 8.218 8.218 7.582 0.636 RESID 8 (D): N 120.081 120.081 121.278 -1.197 RESID 8 (D): HA 4.333 4.333 4.332 0.001 RESID 8 (D): C 178.870 178.870 178.277 0.593 RESID 8 (D): CA 57.170 57.170 58.065 -0.895 RESID 8 (D): CB 40.700 40.700 40.821 -0.121 RESID 8 (D): H 8.415 8.415 8.919 -0.504 RESID 9 (T): N 115.764 115.764 117.092 -1.328 RESID 9 (T): HA 4.035 4.035 4.013 0.022 RESID 9 (T): C 176.620 176.620 176.487 0.133 RESID 9 (T): CA 65.760 65.760 67.390 -1.630 RESID 9 (T): CB 68.760 68.760 68.917 -0.157 RESID 9 (T): H 8.026 8.026 7.501 0.525 RESID 10 (I): N 123.792 123.792 122.913 0.879 RESID 10 (I): HA 3.836 3.836 3.562 0.274 RESID 10 (I): C 179.750 179.750 177.319 2.431 RESID 10 (I): CA 63.730 63.730 66.130 -2.401 RESID 10 (I): CB 38.240 38.240 37.711 0.529 RESID 10 (I): H 7.977 7.977 8.305 -0.328 RESID 11 (L): N 117.855 117.855 119.823 -1.968 RESID 11 (L): HA 3.979 3.979 3.801 0.178 RESID 11 (L): C 178.950 178.950 179.457 -0.507 RESID 11 (L): CA 57.840 57.840 58.346 -0.506 RESID 11 (L): CB 41.360 41.360 40.425 0.936 RESID 11 (L): H 8.301 8.301 8.567 -0.266 RESID 12 (S): N 114.650 114.650 115.133 -0.483 RESID 12 (S): HA 3.935 3.935 4.173 -0.238 RESID 12 (S): C 176.870 176.870 176.876 -0.006 RESID 12 (S): CA 62.000 62.000 62.393 -0.393 RESID 12 (S): CB 62.290 62.290 62.909 -0.619 RESID 12 (S): H 8.304 8.304 8.431 -0.127 RESID 13 (T): N 117.362 117.362 119.787 -2.425 RESID 13 (T): HA 3.907 3.907 4.082 -0.175 RESID 13 (T): C 176.600 176.600 176.649 -0.049 RESID 13 (T): CA 66.290 66.290 66.588 -0.298 RESID 13 (T): CB 68.950 68.950 68.869 0.081 RESID 13 (T): H 7.881 7.881 8.286 -0.405 RESID 14 (L): N 120.121 120.121 121.850 -1.729 RESID 14 (L): HA 4.216 4.216 4.349 -0.133 RESID 14 (L): C 177.610 177.610 179.279 -1.669 RESID 14 (L): CA 57.620 57.620 57.950 -0.330 RESID 14 (L): CB 41.830 41.830 41.414 0.416 RESID 14 (L): H 7.537 7.537 8.631 -1.094 RESID 15 (R): N 119.710 119.710 118.941 0.769 RESID 15 (R): HA 2.303 2.303 4.128 -1.825 RESID 15 (R): C 177.650 177.650 178.385 -0.735 RESID 15 (R): CA 59.050 59.050 59.268 -0.218 RESID 15 (R): CB 29.780 29.780 30.313 -0.533 RESID 15 (R): H 8.026 8.026 8.187 -0.161 RESID 16 (M): N 113.235 113.235 115.198 -1.963 RESID 16 (M): HA 4.083 4.083 4.338 -0.255 RESID 16 (M): C 177.880 177.880 177.574 0.306 RESID 16 (M): CA 57.670 57.670 57.970 -0.300 RESID 16 (M): CB 32.250 32.250 32.891 -0.641 RESID 16 (M): H 7.189 7.189 8.142 -0.953 RESID 17 (E): N 116.908 116.908 117.799 -0.891 RESID 17 (E): HA 4.289 4.289 4.439 -0.150 RESID 17 (E): C 176.330 176.330 176.974 -0.644 RESID 17 (E): CA 56.400 56.400 56.197 0.204 RESID 17 (E): CB 31.660 31.660 31.040 0.620 RESID 17 (E): H 7.148 7.148 7.837 -0.689 RESID 18 (A): N 122.694 122.694 124.223 -1.529 RESID 18 (A): HA 4.318 4.318 4.250 0.068 RESID 18 (A): C 176.850 176.850 176.570 0.280 RESID 18 (A): CA 51.490 51.490 52.496 -1.006 RESID 18 (A): CB 21.132 21.132 20.117 1.015 RESID 18 (A): H 7.531 7.531 7.919 -0.388 RESID 19 (D): N 123.564 123.564 119.596 3.968 RESID 19 (D): HA 4.662 4.662 4.678 -0.016 RESID 19 (D): CA 53.170 53.170 52.042 1.128 RESID 19 (D): CB 43.650 43.650 42.084 1.566 RESID 19 (D): H 8.728 8.728 8.395 0.333 RESID 20 (P): HA 2.507 2.507 3.142 -0.635 RESID 20 (P): C 178.873 178.873 178.168 0.705 RESID 20 (P): CA 64.314 64.314 64.509 -0.195 RESID 20 (P): CB 31.850 31.850 31.782 0.068 RESID 21 (S): N 115.315 115.315 115.076 0.239 RESID 21 (S): HA 4.132 4.132 4.136 -0.004 RESID 21 (S): C 176.140 176.140 175.896 0.244 RESID 21 (S): CA 61.561 61.561 61.509 0.052 RESID 21 (S): CB 62.602 62.602 62.901 -0.299 RESID 21 (S): H 8.673 8.673 8.618 0.055 RESID 22 (L): N 118.660 118.660 120.065 -1.405 RESID 22 (L): HA 4.592 4.592 4.048 0.544 RESID 22 (L): C 178.530 178.530 177.903 0.627 RESID 22 (L): CA 54.410 54.410 55.949 -1.539 RESID 22 (L): CB 42.960 42.960 41.760 1.200 RESID 22 (L): H 8.408 8.408 7.716 0.692 RESID 23 (H): N 121.418 121.418 118.662 2.756 RESID 23 (H): HA 4.571 4.571 4.522 0.049 RESID 23 (H): CA 61.010 61.010 60.982 0.028 RESID 23 (H): CB 28.960 28.960 27.663 1.297 RESID 23 (H): H 7.945 7.945 7.813 0.132 RESID 24 (P): HA 4.360 4.360 4.301 0.059 RESID 24 (P): C 179.200 179.200 178.846 0.354 RESID 24 (P): CA 66.250 66.250 66.114 0.136 RESID 24 (P): CB 31.370 31.370 31.603 -0.233 RESID 25 (L): N 114.512 114.512 118.729 -4.217 RESID 25 (L): HA 3.683 3.683 4.220 -0.537 RESID 25 (L): C 177.400 177.400 178.273 -0.873 RESID 25 (L): CA 57.151 57.151 57.682 -0.531 RESID 25 (L): CB 40.740 40.740 41.727 -0.987 RESID 25 (L): H 7.201 7.201 7.567 -0.366 RESID 26 (F): N 115.083 115.083 119.363 -4.280 RESID 26 (F): HA 3.379 3.379 4.210 -0.831 RESID 26 (F): C 178.470 178.470 177.901 0.569 RESID 26 (F): CA 62.290 62.290 59.627 2.663 RESID 26 (F): CB 38.503 38.503 38.559 -0.056 RESID 26 (F): H 7.249 7.249 8.447 -1.198 RESID 27 (E): N 119.115 119.115 120.016 -0.901 RESID 27 (E): HA 4.000 4.000 4.184 -0.184 RESID 27 (E): C 179.180 179.180 179.194 -0.014 RESID 27 (E): CA 59.310 59.310 59.644 -0.334 RESID 27 (E): CB 29.160 29.160 29.338 -0.178 RESID 27 (E): H 7.303 7.303 8.611 -1.308 RESID 28 (Q): N 119.304 119.304 119.111 0.193 RESID 28 (Q): HA 3.273 3.273 3.791 -0.518 RESID 28 (Q): C 177.270 177.270 177.908 -0.638 RESID 28 (Q): CA 58.750 58.750 58.727 0.023 RESID 28 (Q): CB 26.840 26.840 28.882 -2.042 RESID 28 (Q): H 7.099 7.099 7.863 -0.764 RESID 29 (F): N 117.236 117.236 122.293 -5.057 RESID 29 (F): HA 4.515 4.515 4.185 0.330 RESID 29 (F): C 177.500 177.500 176.829 0.671 RESID 29 (F): CA 56.550 56.550 61.460 -4.910 RESID 29 (F): CB 37.650 37.650 39.100 -1.450 RESID 29 (F): H 8.522 8.522 8.432 0.090 RESID 30 (E): N 115.350 115.350 119.551 -4.201 RESID 30 (E): HA 3.832 3.832 3.615 0.217 RESID 30 (E): C 177.860 177.860 178.494 -0.634 RESID 30 (E): CA 59.610 59.610 59.717 -0.107 RESID 30 (E): CB 30.210 30.210 29.369 0.841 RESID 30 (E): H 7.331 7.331 8.516 -1.185 RESID 31 (K): N 118.781 118.781 119.828 -1.047 RESID 31 (K): HA 4.066 4.066 3.887 0.179 RESID 31 (K): C 178.590 178.590 178.925 -0.335 RESID 31 (K): CA 58.790 58.790 59.351 -0.561 RESID 31 (K): CB 32.670 32.670 32.029 0.640 RESID 31 (K): H 7.571 7.571 7.763 -0.192 RESID 32 (F): N 115.669 115.669 117.231 -1.562 RESID 32 (F): HA 4.549 4.549 4.147 0.402 RESID 32 (F): C 178.050 178.050 177.938 0.112 RESID 32 (F): CA 58.010 58.010 60.130 -2.120 RESID 32 (F): CB 38.170 38.170 38.019 0.151 RESID 32 (F): H 8.930 8.930 8.054 0.876 RESID 33 (Y): N 118.327 118.327 120.792 -2.465 RESID 33 (Y): HA 3.809 3.809 4.021 -0.212 RESID 33 (Y): C 178.300 178.300 178.006 0.294 RESID 33 (Y): CA 61.920 61.920 61.919 0.001 RESID 33 (Y): CB 38.700 38.700 38.539 0.161 RESID 33 (Y): H 8.079 8.079 8.019 0.060 RESID 34 (E): N 121.381 121.381 119.915 1.466 RESID 34 (E): HA 3.822 3.822 3.950 -0.128 RESID 34 (E): C 178.400 178.400 178.854 -0.454 RESID 34 (E): CA 59.640 59.640 59.152 0.488 RESID 34 (E): CB 29.035 29.035 29.535 -0.500 RESID 34 (E): H 8.034 8.034 8.427 -0.393 RESID 35 (E): N 114.457 114.457 117.333 -2.876 RESID 35 (E): HA 4.099 4.099 4.252 -0.153 RESID 35 (E): C 174.250 174.250 175.996 -1.746 RESID 35 (E): CA 56.050 56.050 55.652 0.398 RESID 35 (E): CB 30.290 30.290 29.725 0.565 RESID 35 (E): H 7.775 7.775 8.015 -0.240 RESID 36 (K): N 116.469 116.469 116.271 0.198 RESID 36 (K): HA 1.932 1.932 2.199 -0.267 RESID 36 (K): C 174.800 174.800 174.656 0.144 RESID 36 (K): CA 55.810 55.810 56.668 -0.858 RESID 36 (K): CB 32.640 32.640 30.192 2.448 RESID 36 (K): H 7.211 7.211 7.465 -0.254 RESID 37 (L): N 120.632 120.632 121.233 -0.601 RESID 37 (L): HA 4.378 4.378 4.059 0.319 RESID 37 (L): C 177.040 177.040 176.737 0.303 RESID 37 (L): CA 51.720 51.720 53.125 -1.405 RESID 37 (L): CB 39.610 39.610 38.750 0.860 RESID 37 (L): H 7.888 7.888 8.243 -0.355 RESID 38 (W): N 120.793 120.793 122.632 -1.839 RESID 38 (W): HA 4.300 4.300 3.837 0.463 RESID 38 (W): C 178.610 178.610 177.964 0.646 RESID 38 (W): CA 59.180 59.180 59.627 -0.447 RESID 38 (W): CB 30.350 30.350 28.384 1.966 RESID 38 (W): H 6.682 6.682 6.980 -0.298 RESID 39 (F): N 120.261 120.261 116.279 3.982 RESID 39 (F): HA 4.346 4.346 4.303 0.043 RESID 39 (F): C 178.660 178.660 178.035 0.625 RESID 39 (F): CA 61.920 61.920 60.502 1.419 RESID 39 (F): CB 38.090 38.090 37.584 0.506 RESID 39 (F): H 8.994 8.994 7.695 1.299 RESID 40 (Q): N 122.518 122.518 118.825 3.693 RESID 40 (Q): HA 3.660 3.660 4.004 -0.344 RESID 40 (Q): C 178.620 178.620 178.596 0.024 RESID 40 (Q): CA 59.880 59.880 58.449 1.431 RESID 40 (Q): CB 25.511 25.511 27.834 -2.323 RESID 40 (Q): H 8.455 8.455 7.653 0.802 RESID 41 (L): N 119.549 119.549 122.832 -3.283 RESID 41 (L): HA 4.354 4.354 4.251 0.103 RESID 41 (L): C 178.570 178.570 178.515 0.055 RESID 41 (L): CA 58.200 58.200 58.610 -0.410 RESID 41 (L): CB 41.620 41.620 41.804 -0.184 RESID 41 (L): H 8.560 8.560 8.738 -0.178 RESID 42 (S): N 115.395 115.395 115.548 -0.153 RESID 42 (S): HA 4.554 4.554 4.477 0.077 RESID 42 (S): C 176.160 176.160 177.165 -1.005 RESID 42 (S): CA 61.680 61.680 62.527 -0.847 RESID 42 (S): CB 62.800 62.800 63.025 -0.225 RESID 42 (S): H 8.538 8.538 8.251 0.287 RESID 43 (E): N 124.101 124.101 122.355 1.746 RESID 43 (E): HA 4.152 4.152 4.245 -0.093 RESID 43 (E): C 177.360 177.360 179.292 -1.932 RESID 43 (E): CA 60.190 60.190 59.434 0.756 RESID 43 (E): CB 29.750 29.750 29.214 0.536 RESID 43 (E): H 7.823 7.823 8.081 -0.258 RESID 44 (S): N 118.030 118.030 116.841 1.189 RESID 44 (S): HA 4.373 4.373 4.426 -0.053 RESID 44 (S): C 176.600 176.600 177.060 -0.460 RESID 44 (S): CA 63.680 63.680 62.288 1.391 RESID 44 (S): CB 63.200 63.200 63.264 -0.064 RESID 44 (S): H 8.275 8.275 8.769 -0.494 RESID 45 (L): N 122.600 122.600 122.176 0.424 RESID 45 (L): HA 4.005 4.005 4.241 -0.236 RESID 45 (L): C 178.640 178.640 178.318 0.322 RESID 45 (L): CA 58.240 58.240 57.490 0.750 RESID 45 (L): CB 40.420 40.420 41.750 -1.330 RESID 45 (L): H 8.931 8.931 8.632 0.299 RESID 46 (T): N 119.400 119.400 117.232 2.168 RESID 46 (T): HA 4.269 4.269 4.336 -0.067 RESID 46 (T): C 175.550 175.550 176.819 -1.269 RESID 46 (T): CA 67.630 67.630 67.914 -0.284 RESID 46 (T): CB 69.180 69.180 68.632 0.548 RESID 46 (T): H 8.965 8.965 8.532 0.433 RESID 47 (K): N 119.092 119.092 121.725 -2.633 RESID 47 (K): HA 4.148 4.148 4.132 0.016 RESID 47 (K): C 179.140 179.140 178.141 0.999 RESID 47 (K): CA 59.600 59.600 59.599 0.001 RESID 47 (K): CB 32.380 32.380 32.520 -0.140 RESID 47 (K): H 7.570 7.570 8.377 -0.807 RESID 48 (F): N 118.804 118.804 118.507 0.297 RESID 48 (F): HA 3.895 3.895 4.166 -0.271 RESID 48 (F): C 177.500 177.500 176.885 0.615 RESID 48 (F): CA 62.250 62.250 60.727 1.523 RESID 48 (F): CB 40.060 40.060 39.641 0.419 RESID 48 (F): H 8.078 8.078 8.015 0.063 RESID 49 (F): N 118.774 118.774 119.520 -0.746 RESID 49 (F): HA 3.800 3.800 4.275 -0.475 RESID 49 (F): C 174.500 174.500 176.851 -2.351 RESID 49 (F): CA 63.160 63.160 60.172 2.988 RESID 49 (F): CB 38.850 38.850 39.691 -0.841 RESID 49 (F): H 9.302 9.302 8.428 0.875 RESID 50 (D): N 115.369 115.369 119.047 -3.678 RESID 50 (D): HA 4.754 4.754 4.282 0.472 RESID 50 (D): C 176.390 176.390 175.667 0.723 RESID 50 (D): CA 54.540 54.540 55.311 -0.771 RESID 50 (D): CB 41.590 41.590 41.309 0.281 RESID 50 (D): H 7.704 7.704 8.004 -0.300 RESID 51 (D): N 122.112 122.112 117.341 4.771 RESID 51 (D): HA 4.495 4.495 4.647 -0.152 RESID 51 (D): C 178.340 178.340 175.762 2.578 RESID 51 (D): CA 54.170 54.170 53.180 0.990 RESID 51 (D): CB 42.800 42.800 43.422 -0.622 RESID 51 (D): H 7.152 7.152 7.276 -0.124 RESID 52 (A): N 132.490 132.490 126.132 6.358 RESID 52 (A): HA 3.983 3.983 4.205 -0.222 RESID 52 (A): C 180.230 180.230 180.041 0.189 RESID 52 (A): CA 55.320 55.320 53.894 1.426 RESID 52 (A): CB 18.849 18.849 19.008 -0.159 RESID 52 (A): H 9.237 9.237 8.633 0.604 RESID 53 (K): N 115.706 115.706 119.142 -3.436 RESID 53 (K): HA 4.198 4.198 3.819 0.379 RESID 53 (K): C 178.610 178.610 177.784 0.826 RESID 53 (K): CA 57.516 57.516 58.585 -1.069 RESID 53 (K): CB 32.541 32.541 31.661 0.880 RESID 53 (K): H 9.529 9.529 8.524 1.005 RESID 54 (S): N 113.307 113.307 111.093 2.214 RESID 54 (S): HA 3.820 3.820 4.295 -0.475 RESID 54 (S): C 175.130 175.130 175.392 -0.262 RESID 54 (S): CA 58.380 58.380 59.250 -0.870 RESID 54 (S): CB 63.740 63.740 63.679 0.061 RESID 54 (S): H 8.475 8.475 7.670 0.805 RESID 55 (T): N 117.143 117.143 118.052 -0.909 RESID 55 (T): HA 3.570 3.570 3.918 -0.348 RESID 55 (T): CA 70.110 70.110 66.692 3.418 RESID 55 (T): CB 66.730 66.730 65.639 1.091 RESID 55 (T): H 7.345 7.345 8.333 -0.988 RESID 56 (P): HA 4.685 4.685 4.164 0.521 RESID 56 (P): C 177.270 177.270 178.528 -1.258 RESID 56 (P): CA 65.560 65.560 65.981 -0.421 RESID 56 (P): CB 31.554 31.554 31.466 0.088 RESID 57 (L): N 116.602 116.602 118.501 -1.899 RESID 57 (L): HA 4.528 4.528 4.078 0.450 RESID 57 (L): C 176.870 176.870 178.097 -1.227 RESID 57 (L): CA 54.527 54.527 57.639 -3.112 RESID 57 (L): CB 44.870 44.870 41.399 3.471 RESID 57 (L): H 8.410 8.410 8.152 0.258 RESID 58 (R): N 117.730 117.730 117.076 0.654 RESID 58 (R): HA 3.816 3.816 4.284 -0.468 RESID 58 (R): C 176.710 176.710 178.590 -1.880 RESID 58 (R): CA 62.480 62.480 58.461 4.019 RESID 58 (R): CB 30.985 30.985 30.056 0.929 RESID 58 (R): H 7.307 7.307 8.092 -0.785 RESID 59 (L): N 119.360 119.360 121.550 -2.190 RESID 59 (L): HA 4.217 4.217 4.028 0.189 RESID 59 (L): C 178.830 178.830 178.197 0.633 RESID 59 (L): CA 58.230 58.230 58.772 -0.542 RESID 59 (L): CB 41.360 41.360 42.016 -0.655 RESID 59 (L): H 8.927 8.927 8.231 0.696 RESID 60 (R): N 117.051 117.051 117.872 -0.821 RESID 60 (R): HA 4.271 4.271 3.993 0.278 RESID 60 (R): C 179.900 179.900 178.526 1.374 RESID 60 (R): CA 59.480 59.480 59.543 -0.063 RESID 60 (R): CB 30.650 30.650 29.721 0.929 RESID 60 (R): H 8.298 8.298 8.152 0.146 RESID 61 (L): N 121.560 121.560 121.051 0.509 RESID 61 (L): HA 3.980 3.980 4.008 -0.028 RESID 61 (L): C 180.120 180.120 178.286 1.834 RESID 61 (L): CA 58.330 58.330 58.148 0.182 RESID 61 (L): CB 41.640 41.640 41.038 0.602 RESID 61 (L): H 8.416 8.416 7.596 0.820 RESID 62 (Y): N 123.523 123.523 120.426 3.097 RESID 62 (Y): HA 3.949 3.949 4.106 -0.157 RESID 62 (Y): C 176.620 176.620 177.581 -0.961 RESID 62 (Y): CA 62.940 62.940 62.160 0.780 RESID 62 (Y): CB 38.540 38.540 38.365 0.175 RESID 62 (Y): H 9.475 9.475 8.625 0.850 RESID 63 (D): N 118.115 118.115 118.395 -0.280 RESID 63 (D): HA 4.371 4.371 4.109 0.262 RESID 63 (D): C 178.850 178.850 177.411 1.439 RESID 63 (D): CA 57.250 57.250 57.497 -0.247 RESID 63 (D): CB 41.830 41.830 41.130 0.700 RESID 63 (D): H 9.316 9.316 8.712 0.604 RESID 64 (N): N 112.269 112.269 112.984 -0.715 RESID 64 (N): HA 4.740 4.740 4.793 -0.053 RESID 64 (N): C 173.600 173.600 174.267 -0.667 RESID 64 (N): CA 54.390 54.390 52.764 1.626 RESID 64 (N): CB 40.582 40.582 40.308 0.274 RESID 64 (N): H 8.247 8.247 8.410 -0.163 RESID 65 (F): N 117.496 117.496 120.816 -3.320 RESID 65 (F): HA 4.951 4.951 4.777 0.174 RESID 65 (F): C 173.620 173.620 175.762 -2.142 RESID 65 (F): CA 58.411 58.411 60.533 -2.122 RESID 65 (F): CB 41.930 41.930 40.971 0.959 RESID 65 (F): H 7.862 7.862 7.660 0.202 RESID 66 (V): N 117.620 117.620 121.729 -4.109 RESID 66 (V): HA 2.413 2.413 2.476 -0.063 RESID 66 (V): C 176.390 176.390 177.287 -0.897 RESID 66 (V): CA 65.490 65.490 65.706 -0.215 RESID 66 (V): CB 30.340 30.340 31.370 -1.030 RESID 66 (V): H 7.831 7.831 8.484 -0.653 RESID 67 (S): N 110.222 110.222 113.885 -3.663 RESID 67 (S): HA 3.415 3.415 3.866 -0.451 RESID 67 (S): C 174.940 174.940 175.315 -0.375 RESID 67 (S): CA 60.310 60.310 60.608 -0.298 RESID 67 (S): CB 62.740 62.740 62.566 0.174 RESID 67 (S): H 7.379 7.379 7.560 -0.181 RESID 68 (K): N 118.440 118.440 119.639 -1.199 RESID 68 (K): HA 4.138 4.138 4.132 0.006 RESID 68 (K): C 177.590 177.590 177.180 0.410 RESID 68 (K): CA 56.777 56.777 57.526 -0.749 RESID 68 (K): CB 31.650 31.650 32.797 -1.147 RESID 68 (K): H 7.125 7.125 7.490 -0.365 RESID 69 (F): N 113.589 113.589 112.936 0.653 RESID 69 (F): HA 4.838 4.838 4.635 0.203 RESID 69 (F): C 175.910 175.910 175.895 0.015 RESID 69 (F): CA 56.180 56.180 56.031 0.149 RESID 69 (F): CB 37.750 37.750 37.619 0.131 RESID 69 (F): H 7.276 7.276 7.334 -0.058 RESID 70 (Y): N 120.233 120.233 121.140 -0.907 RESID 70 (Y): HA 3.890 3.890 4.063 -0.173 RESID 70 (Y): C 173.710 173.710 176.607 -2.897 RESID 70 (Y): CA 60.020 60.020 60.546 -0.526 RESID 70 (Y): CB 37.590 37.590 37.135 0.455 RESID 70 (Y): H 7.055 7.055 7.653 -0.598 RESID 71 (D): N 115.241 115.241 118.025 -2.784 RESID 71 (D): HA 4.046 4.046 4.189 -0.143 RESID 71 (D): C 176.500 176.500 177.117 -0.617 RESID 71 (D): CA 53.490 53.490 56.053 -2.563 RESID 71 (D): CB 39.930 39.930 40.275 -0.345 RESID 71 (D): H 8.193 8.193 7.922 0.271 RESID 72 (K): N 117.453 117.453 116.847 0.606 RESID 72 (K): HA 3.965 3.965 4.336 -0.371 RESID 72 (K): C 175.720 175.720 177.068 -1.348 RESID 72 (K): CA 54.580 54.580 55.833 -1.253 RESID 72 (K): CB 32.880 32.880 32.463 0.417 RESID 72 (K): H 7.737 7.737 7.892 -0.155 RESID 73 (I): N 112.683 112.683 114.494 -1.811 RESID 73 (I): HA 4.490 4.490 4.519 -0.029 RESID 73 (I): C 174.170 174.170 174.131 0.039 RESID 73 (I): CA 58.390 58.390 59.018 -0.628 RESID 73 (I): CB 40.700 40.700 40.992 -0.292 RESID 73 (I): H 6.776 6.776 7.490 -0.714 RESID 74 (N): N 122.212 122.212 119.070 3.142 RESID 74 (N): HA 4.379 4.379 4.511 -0.132 RESID 74 (N): C 176.870 176.870 176.688 0.182 RESID 74 (N): CA 55.140 55.140 53.404 1.736 RESID 74 (N): CB 39.900 39.900 39.391 0.509 RESID 74 (N): H 8.615 8.615 8.589 0.026 RESID 75 (Q): N 125.170 125.170 124.425 0.745 RESID 75 (Q): HA 4.178 4.178 3.755 0.423 RESID 75 (Q): C 176.850 176.850 177.766 -0.916 RESID 75 (Q): CA 59.660 59.660 59.103 0.557 RESID 75 (Q): CB 29.240 29.240 28.363 0.877 RESID 75 (Q): H 9.034 9.034 8.809 0.225 RESID 76 (L): N 117.920 117.920 119.054 -1.134 RESID 76 (L): HA 3.965 3.965 3.906 0.059 RESID 76 (L): C 179.680 179.680 179.040 0.640 RESID 76 (L): CA 57.470 57.470 57.542 -0.072 RESID 76 (L): CB 40.460 40.460 41.309 -0.849 RESID 76 (L): H 8.090 8.090 8.239 -0.149 RESID 77 (S): N 116.225 116.225 115.200 1.025 RESID 77 (S): HA 3.922 3.922 3.770 0.152 RESID 77 (S): C 172.930 172.930 176.112 -3.182 RESID 77 (S): CA 62.290 62.290 61.390 0.900 RESID 77 (S): CB 62.500 62.500 62.844 -0.344 RESID 77 (S): H 7.510 7.510 7.410 0.100 RESID 78 (V): N 117.910 117.910 118.609 -0.699 RESID 78 (V): HA 3.144 3.144 3.727 -0.583 RESID 78 (V): C 177.380 177.380 177.047 0.333 RESID 78 (V): CA 67.540 67.540 65.916 1.624 RESID 78 (V): CB 31.660 31.660 31.552 0.108 RESID 78 (V): H 7.315 7.315 7.473 -0.158 RESID 79 (V): N 115.795 115.795 116.351 -0.556 RESID 79 (V): HA 3.296 3.296 3.423 -0.127 RESID 79 (V): C 177.190 177.190 177.530 -0.340 RESID 79 (V): CA 67.010 67.010 66.170 0.840 RESID 79 (V): CB 31.760 31.760 30.892 0.868 RESID 79 (V): H 7.571 7.571 7.555 0.016 RESID 80 (K): N 119.090 119.090 121.316 -2.226 RESID 80 (K): HA 3.770 3.770 3.834 -0.064 RESID 80 (K): C 180.080 180.080 179.149 0.931 RESID 80 (K): CA 60.410 60.410 59.580 0.830 RESID 80 (K): CB 31.495 31.495 31.783 -0.288 RESID 80 (K): H 7.762 7.762 7.885 -0.123 RESID 81 (Y): N 120.664 120.664 118.029 2.635 RESID 81 (Y): HA 3.760 3.760 4.406 -0.646 RESID 81 (Y): C 178.834 178.834 178.231 0.603 RESID 81 (Y): CA 57.120 57.120 59.950 -2.830 RESID 81 (Y): CB 35.720 35.720 37.515 -1.795 RESID 81 (Y): H 8.320 8.320 7.197 1.123 RESID 82 (L): N 122.470 122.470 120.709 1.761 RESID 82 (L): HA 3.246 3.246 4.032 -0.786 RESID 82 (L): C 178.815 178.815 178.581 0.234 RESID 82 (L): CA 57.860 57.860 57.833 0.027 RESID 82 (L): CB 39.270 39.270 41.353 -2.083 RESID 82 (L): H 7.958 7.958 7.608 0.350 RESID 83 (L): N 119.300 119.300 119.237 0.063 RESID 83 (L): HA 3.709 3.709 3.761 -0.052 RESID 83 (L): C 177.820 177.820 178.737 -0.917 RESID 83 (L): CA 58.710 58.710 58.484 0.226 RESID 83 (L): CB 39.710 39.710 41.320 -1.610 RESID 83 (L): H 8.892 8.892 8.676 0.216 RESID 84 (A): N 119.895 119.895 120.859 -0.964 RESID 84 (A): HA 4.248 4.248 4.023 0.225 RESID 84 (A): C 180.330 180.330 180.032 0.298 RESID 84 (A): CA 54.730 54.730 55.520 -0.790 RESID 84 (A): CB 18.810 18.810 18.196 0.614 RESID 84 (A): H 8.169 8.169 8.202 -0.033 RESID 85 (S): N 115.940 115.940 115.463 0.477 RESID 85 (S): HA 4.343 4.343 4.233 0.110 RESID 85 (S): C 173.900 173.900 176.794 -2.894 RESID 85 (S): CA 60.480 60.480 61.977 -1.497 RESID 85 (S): CB 63.200 63.200 63.130 0.070 RESID 85 (S): H 7.820 7.820 7.728 0.092 RESID 86 (L): N 118.282 118.282 123.938 -5.656 RESID 86 (L): HA 4.225 4.225 4.149 0.076 RESID 86 (L): C 178.170 178.170 177.623 0.547 RESID 86 (L): CA 54.610 54.610 56.931 -2.321 RESID 86 (L): CB 42.156 42.156 41.660 0.495 RESID 86 (L): H 7.568 7.568 8.501 -0.933 RESID 87 (K): N 121.521 121.521 118.791 2.730 RESID 87 (K): HA 4.028 4.028 4.098 -0.070 RESID 87 (K): C 176.880 176.880 179.515 -2.635 RESID 87 (K): CA 59.176 59.176 59.308 -0.132 RESID 87 (K): CB 32.259 32.259 31.878 0.380 RESID 87 (K): H 7.125 7.125 8.358 -1.233 RESID 88 (D): N 117.605 117.605 119.970 -2.365 RESID 88 (D): HA 4.668 4.668 4.529 0.139 RESID 88 (D): C 175.600 175.600 177.979 -2.379 RESID 88 (D): CA 54.600 54.600 56.352 -1.752 RESID 88 (D): CB 40.867 40.867 40.563 0.304 RESID 88 (D): H 8.358 8.358 7.881 0.477 RESID 89 (S): N 113.811 113.811 115.423 -1.612 RESID 89 (S): HA 4.237 4.237 4.286 -0.049 RESID 89 (S): C 176.040 176.040 173.985 2.055 RESID 89 (S): CA 58.260 58.260 59.364 -1.105 RESID 89 (S): CB 63.831 63.831 63.362 0.469 RESID 89 (S): H 7.561 7.561 7.652 -0.091 RESID 90 (K): N 125.490 125.490 117.757 7.733 RESID 90 (K): HA 4.105 4.105 3.766 0.339 RESID 90 (K): C 175.110 175.110 174.866 0.244 RESID 90 (K): CA 55.080 55.080 57.182 -2.102 RESID 90 (K): CB 32.142 32.142 29.230 2.912 RESID 90 (K): H 8.723 8.723 7.775 0.948 RESID 91 (D): N 120.393 120.393 119.681 0.712 RESID 91 (D): HA 4.651 4.651 4.532 0.119 RESID 91 (D): C 176.100 176.100 175.976 0.124 RESID 91 (D): CA 52.200 52.200 52.632 -0.432 RESID 91 (D): CB 40.700 40.700 41.575 -0.875 RESID 91 (D): H 7.924 7.924 7.705 0.219 RESID 92 (F): N 122.620 122.620 124.816 -2.196 RESID 92 (F): HA 4.364 4.364 4.413 -0.049 RESID 92 (F): CA 60.200 60.200 59.041 1.159 RESID 92 (F): CB 39.800 39.800 38.861 0.939 RESID 92 (F): H 7.823 7.823 8.157 -0.334 RESID 93 (D): N 117.970 117.970 120.935 -2.965 RESID 93 (D): HA 4.471 4.471 4.330 0.141 RESID 93 (D): C 179.160 179.160 177.789 1.371 RESID 93 (D): CA 57.860 57.860 57.800 0.060 RESID 93 (D): CB 40.310 40.310 40.755 -0.445 RESID 93 (D): H 8.309 8.309 8.150 0.159 RESID 94 (E): N 123.150 123.150 119.732 3.418 RESID 94 (E): HA 4.136 4.136 4.037 0.099 RESID 94 (E): C 178.700 178.700 178.955 -0.255 RESID 94 (E): CA 59.340 59.340 59.629 -0.289 RESID 94 (E): CB 29.860 29.860 29.757 0.103 RESID 94 (E): H 7.884 7.884 8.724 -0.840 RESID 95 (S): N 115.910 115.910 116.544 -0.634 RESID 95 (S): HA 4.326 4.326 4.250 0.076 RESID 95 (S): C 175.360 175.360 176.520 -1.160 RESID 95 (S): CA 62.500 62.500 62.323 0.177 RESID 95 (S): CB 62.230 62.230 62.857 -0.627 RESID 95 (S): H 8.181 8.181 8.206 -0.025 RESID 96 (L): N 119.630 119.630 123.442 -3.812 RESID 96 (L): HA 3.900 3.900 3.795 0.105 RESID 96 (L): C 178.170 178.170 178.043 0.127 RESID 96 (L): CA 58.330 58.330 58.011 0.319 RESID 96 (L): CB 41.550 41.550 41.299 0.251 RESID 96 (L): H 8.238 8.238 8.217 0.021 RESID 97 (K): N 120.131 120.131 118.338 1.793 RESID 97 (K): HA 4.063 4.063 3.861 0.202 RESID 97 (K): C 178.800 178.800 179.088 -0.288 RESID 97 (K): CA 59.460 59.460 60.148 -0.688 RESID 97 (K): CB 31.660 31.660 32.225 -0.565 RESID 97 (K): H 7.585 7.585 7.931 -0.346 RESID 98 (Y): N 117.727 117.727 119.356 -1.629 RESID 98 (Y): HA 4.060 4.060 4.199 -0.139 RESID 98 (Y): C 179.900 179.900 178.190 1.710 RESID 98 (Y): CA 63.130 63.130 62.444 0.686 RESID 98 (Y): CB 39.240 39.240 38.513 0.727 RESID 98 (Y): H 8.034 8.034 8.483 -0.449 RESID 99 (L): N 120.667 120.667 118.440 2.227 RESID 99 (L): HA 3.908 3.908 4.138 -0.230 RESID 99 (L): C 177.440 177.440 178.845 -1.405 RESID 99 (L): CA 58.560 58.560 57.057 1.503 RESID 99 (L): CB 42.040 42.040 41.800 0.240 RESID 99 (L): H 8.224 8.224 8.073 0.151 RESID 100 (D): N 119.480 119.480 121.703 -2.223 RESID 100 (D): HA 4.330 4.330 4.317 0.013 RESID 100 (D): C 179.770 179.770 177.744 2.026 RESID 100 (D): CA 57.530 57.530 58.304 -0.774 RESID 100 (D): CB 40.844 40.844 40.920 -0.076 RESID 100 (D): H 8.606 8.606 8.315 0.291 RESID 101 (D): N 120.060 120.060 120.146 -0.086 RESID 101 (D): HA 4.365 4.365 4.408 -0.043 RESID 101 (D): C 178.410 178.410 178.379 0.031 RESID 101 (D): CA 57.020 57.020 57.173 -0.153 RESID 101 (D): CB 40.340 40.340 41.074 -0.734 RESID 101 (D): H 8.459 8.459 7.936 0.523 RESID 102 (L): N 121.600 121.600 120.864 0.736 RESID 102 (L): HA 3.897 3.897 4.088 -0.191 RESID 102 (L): C 178.890 178.890 178.198 0.692 RESID 102 (L): CA 57.238 57.238 57.196 0.042 RESID 102 (L): CB 39.830 39.830 41.751 -1.921 RESID 102 (L): H 7.698 7.698 8.174 -0.476 RESID 103 (K): N 119.150 119.150 120.076 -0.926 RESID 103 (K): HA 3.601 3.601 4.037 -0.436 RESID 103 (K): C 177.630 177.630 178.530 -0.900 RESID 103 (K): CA 60.630 60.630 59.979 0.651 RESID 103 (K): CB 32.340 32.340 32.377 -0.037 RESID 103 (K): H 8.128 8.128 8.320 -0.192 RESID 104 (A): N 119.949 119.949 121.710 -1.761 RESID 104 (A): HA 4.211 4.211 4.047 0.164 RESID 104 (A): C 179.710 179.710 179.851 -0.141 RESID 104 (A): CA 55.120 55.120 55.148 -0.028 RESID 104 (A): CB 17.844 17.844 18.231 -0.387 RESID 104 (A): H 8.119 8.119 8.021 0.098 RESID 105 (Q): N 119.420 119.420 118.727 0.693 RESID 105 (Q): HA 4.079 4.079 4.016 0.063 RESID 105 (Q): C 179.850 179.850 178.950 0.900 RESID 105 (Q): CA 58.910 58.910 58.803 0.107 RESID 105 (Q): CB 27.850 27.850 28.639 -0.789 RESID 105 (Q): H 8.023 8.023 8.092 -0.069 RESID 106 (F): N 119.920 119.920 119.083 0.837 RESID 106 (F): HA 4.340 4.340 4.385 -0.045 RESID 106 (F): C 178.010 178.010 177.947 0.063 RESID 106 (F): CA 57.330 57.330 60.646 -3.316 RESID 106 (F): CB 37.200 37.200 38.812 -1.612 RESID 106 (F): H 8.541 8.541 7.818 0.723 RESID 107 (Q): N 118.943 118.943 119.741 -0.798 RESID 107 (Q): HA 4.094 4.094 3.899 0.195 RESID 107 (Q): C 179.370 179.370 178.246 1.124 RESID 107 (Q): CA 59.270 59.270 59.467 -0.197 RESID 107 (Q): CB 28.490 28.490 28.666 -0.176 RESID 107 (Q): H 8.753 8.753 8.916 -0.163 RESID 108 (E): N 121.230 121.230 118.703 2.527 RESID 108 (E): HA 4.141 4.141 4.139 0.001 RESID 108 (E): C 179.460 179.460 179.388 0.072 RESID 108 (E): CA 59.100 59.100 59.166 -0.066 RESID 108 (E): CB 29.220 29.220 29.649 -0.429 RESID 108 (E): H 8.183 8.183 8.311 -0.128 RESID 109 (L): N 120.196 120.196 119.681 0.515 RESID 109 (L): HA 4.087 4.087 4.146 -0.059 RESID 109 (L): C 179.600 179.600 178.399 1.201 RESID 109 (L): CA 58.010 58.010 56.939 1.071 RESID 109 (L): CB 41.660 41.660 41.666 -0.006 RESID 109 (L): H 7.988 7.988 7.470 0.518 RESID 110 (D): N 119.355 119.355 121.160 -1.805 RESID 110 (D): HA 4.594 4.594 4.224 0.370 RESID 110 (D): C 178.110 178.110 178.394 -0.284 RESID 110 (D): CA 56.360 56.360 58.094 -1.734 RESID 110 (D): CB 40.220 40.220 40.886 -0.666 RESID 110 (D): H 7.962 7.962 8.676 -0.714 RESID 111 (S): N 115.990 115.990 113.493 2.497 RESID 111 (S): HA 4.345 4.345 4.378 -0.033 RESID 111 (S): C 175.640 175.640 175.617 0.023 RESID 111 (S): CA 60.490 60.490 60.489 0.001 RESID 111 (S): CB 63.225 63.225 63.170 0.055 RESID 111 (S): H 8.067 8.067 8.260 -0.193 RESID 112 (K): N 120.764 120.764 121.502 -0.738 RESID 112 (K): HA 4.314 4.314 4.170 0.144 RESID 112 (K): C 176.940 176.940 177.762 -0.822 RESID 112 (K): CA 56.927 56.927 58.624 -1.697 RESID 112 (K): CB 32.559 32.559 33.145 -0.586 RESID 112 (K): H 7.734 7.734 7.661 0.073 RESID 113 (K): N 119.910 119.910 112.031 7.879 RESID 113 (K): HA 4.247 4.247 4.565 -0.318 RESID 113 (K): C 176.870 176.870 176.459 0.411 RESID 113 (K): CA 57.011 57.011 56.349 0.662 RESID 113 (K): CB 32.518 32.518 34.357 -1.839 RESID 113 (K): H 7.836 7.836 8.227 -0.391 RESID 114 (Q): N 120.303 120.303 120.008 0.295 RESID 114 (Q): HA 4.289 4.289 4.364 -0.075 RESID 114 (Q): CA 56.330 56.330 55.815 0.515 RESID 114 (Q): CB 29.180 29.180 29.263 -0.083 RESID 114 (Q): H 8.333 8.333 7.808 0.525 RESID 115 (R): N 121.335 121.335 113.381 7.954 RESID 115 (R): HA 4.306 4.306 3.936 0.370 RESID 115 (R): CA 56.610 56.610 56.262 0.348 RESID 115 (R): CB 30.640 30.640 27.422 3.218 RESID 115 (R): H 8.347 8.347 8.840 -0.493 RESID 116 (N): HA 4.785 4.785 4.621 0.164 RESID 116 (N): C 175.130 175.130 175.496 -0.366 RESID 116 (N): CA 53.100 53.100 52.730 0.370 RESID 116 (N): CB 39.090 39.090 37.523 1.567 RESID 117 (N): N 118.260 118.260 118.926 -0.666 RESID 117 (N): HA 4.711 4.711 4.476 0.235 RESID 117 (N): C 175.610 175.610 174.866 0.744 RESID 117 (N): CA 53.230 53.230 53.543 -0.313 RESID 117 (N): CB 38.729 38.729 37.687 1.042 RESID 117 (N): H 8.428 8.428 8.330 0.098 RESID 118 (G): N 109.052 109.052 105.982 3.070 RESID 118 (G): C 174.210 174.210 174.096 0.114 RESID 118 (G): CA 45.415 45.415 45.422 -0.007 RESID 118 (G): H 8.486 8.486 8.166 0.320 RESID 119 (S): N 115.711 115.711 115.889 -0.178 RESID 119 (S): HA 4.450 4.450 4.791 -0.341 RESID 119 (S): C 174.290 174.290 175.071 -0.781 RESID 119 (S): CA 58.450 58.450 58.012 0.438 RESID 119 (S): CB 63.940 63.940 63.641 0.299 RESID 119 (S): H 8.027 8.027 8.387 -0.360 RESID 120 (K): N 122.990 122.990 121.644 1.346 RESID 120 (K): HA 4.313 4.313 4.074 0.239 RESID 120 (K): CA 56.070 56.070 58.594 -2.524 RESID 120 (K): CB 32.780 32.780 32.078 0.702 RESID 120 (K): H 8.446 8.446 8.542 -0.096 RESID 121 (D): N 121.190 121.190 116.086 5.104 RESID 121 (D): HA 4.594 4.594 4.595 -0.001 RESID 121 (D): CA 54.800 54.800 54.990 -0.190 RESID 121 (D): CB 41.770 41.770 41.109 0.661 RESID 121 (D): H 8.194 8.194 7.923 0.271 RESID 122 (H): HA 4.839 4.839 4.363 0.476 RESID 122 (H): C 175.170 175.170 177.754 -2.584 RESID 122 (H): CA 56.490 56.490 58.573 -2.083 RESID 122 (H): CB 28.010 28.010 29.358 -1.348 RESID 123 (G): N 109.174 109.174 108.708 0.466 RESID 123 (G): C 175.700 175.700 175.306 0.394 RESID 123 (G): CA 47.260 47.260 46.677 0.583 RESID 123 (G): H 8.617 8.617 7.941 0.676 RESID 124 (D): N 120.900 120.900 121.395 -0.495 RESID 124 (D): HA 4.435 4.435 4.608 -0.173 RESID 124 (D): C 176.890 176.890 178.018 -1.128 RESID 124 (D): CA 56.900 56.900 55.380 1.520 RESID 124 (D): CB 40.170 40.170 41.017 -0.847 RESID 124 (D): H 8.704 8.704 7.856 0.848 RESID 125 (G): N 109.476 109.476 108.947 0.529 RESID 125 (G): C 174.840 174.840 176.029 -1.189 RESID 125 (G): CA 47.150 47.150 47.464 -0.314 RESID 125 (G): H 8.436 8.436 7.983 0.453 RESID 126 (I): N 121.826 121.826 117.855 3.971 RESID 126 (I): HA 3.657 3.657 3.975 -0.318 RESID 126 (I): C 179.600 179.600 177.417 2.183 RESID 126 (I): CA 66.200 66.200 63.590 2.610 RESID 126 (I): CB 38.080 38.080 37.622 0.458 RESID 126 (I): H 8.469 8.469 7.532 0.937 RESID 127 (L): N 119.710 119.710 121.783 -2.073 RESID 127 (L): HA 4.228 4.228 4.044 0.184 RESID 127 (L): C 180.380 180.380 178.931 1.449 RESID 127 (L): CA 58.290 58.290 57.518 0.772 RESID 127 (L): CB 41.900 41.900 41.351 0.549 RESID 127 (L): H 7.955 7.955 7.407 0.548 RESID 128 (L): N 119.500 119.500 121.183 -1.683 RESID 128 (L): HA 4.222 4.222 3.926 0.296 RESID 128 (L): C 176.100 176.100 178.643 -2.543 RESID 128 (L): CA 57.840 57.840 58.222 -0.382 RESID 128 (L): CB 42.300 42.300 42.133 0.167 RESID 128 (L): H 7.482 7.482 8.566 -1.084 RESID 129 (I): N 121.176 121.176 118.835 2.341 RESID 129 (I): HA 3.440 3.440 3.546 -0.106 RESID 129 (I): C 177.590 177.590 177.799 -0.209 RESID 129 (I): CA 66.530 66.530 65.718 0.812 RESID 129 (I): CB 38.090 38.090 37.589 0.501 RESID 129 (I): H 8.238 8.238 7.718 0.520 RESID 130 (D): N 120.580 120.580 120.567 0.013 RESID 130 (D): HA 4.561 4.561 4.392 0.169 RESID 130 (D): C 180.380 180.380 178.621 1.759 RESID 130 (D): CA 58.010 58.010 58.017 -0.007 RESID 130 (D): CB 39.800 39.800 40.804 -1.004 RESID 130 (D): H 9.175 9.175 8.312 0.863 RESID 131 (S): N 117.055 117.055 115.765 1.290 RESID 131 (S): HA 4.350 4.350 4.220 0.130 RESID 131 (S): CA 61.610 61.610 62.073 -0.463 RESID 131 (S): CB 62.670 62.670 63.051 -0.381 RESID 131 (S): H 8.147 8.147 8.094 0.053 RESID 132 (E): N 125.100 125.100 122.966 2.134 RESID 132 (E): HA 4.076 4.076 4.176 -0.100 RESID 132 (E): C 178.170 178.170 178.846 -0.676 RESID 132 (E): CA 58.250 58.250 59.036 -0.786 RESID 132 (E): CB 29.240 29.240 29.221 0.019 RESID 132 (E): H 7.992 7.992 8.224 -0.232 RESID 133 (I): N 126.599 126.599 120.343 6.256 RESID 133 (I): HA 3.418 3.418 3.794 -0.376 RESID 133 (I): C 177.100 177.100 178.024 -0.924 RESID 133 (I): CA 66.950 66.950 63.482 3.468 RESID 133 (I): CB 38.390 38.390 36.859 1.531 RESID 133 (I): H 9.336 9.336 8.392 0.944 RESID 134 (A): N 120.800 120.800 122.779 -1.979 RESID 134 (A): HA 4.192 4.192 4.150 0.042 RESID 134 (A): C 180.640 180.640 179.878 0.762 RESID 134 (A): CA 55.400 55.400 55.605 -0.205 RESID 134 (A): CB 17.460 17.460 18.227 -0.767 RESID 134 (A): H 7.846 7.846 8.431 -0.585 RESID 135 (R): N 118.650 118.650 118.122 0.528 RESID 135 (R): HA 3.970 3.970 4.005 -0.035 RESID 135 (R): C 178.830 178.830 179.010 -0.180 RESID 135 (R): CA 59.460 59.460 59.715 -0.255 RESID 135 (R): CB 31.040 31.040 30.123 0.917 RESID 135 (R): H 7.906 7.906 8.486 -0.580 RESID 136 (T): N 117.218 117.218 117.049 0.169 RESID 136 (T): HA 3.688 3.688 4.010 -0.322 RESID 136 (T): C 176.190 176.190 176.441 -0.251 RESID 136 (T): CA 67.480 67.480 66.859 0.621 RESID 136 (T): CB 67.920 67.920 68.508 -0.588 RESID 136 (T): H 8.228 8.228 8.213 0.015 RESID 137 (Y): N 121.070 121.070 121.256 -0.186 RESID 137 (Y): HA 4.060 4.060 4.564 -0.504 RESID 137 (Y): C 178.380 178.380 178.543 -0.163 RESID 137 (Y): CA 62.860 62.860 60.937 1.923 RESID 137 (Y): CB 37.870 37.870 38.041 -0.171 RESID 137 (Y): H 8.485 8.485 8.339 0.146 RESID 138 (L): N 119.140 119.140 119.926 -0.786 RESID 138 (L): HA 4.030 4.030 4.099 -0.069 RESID 138 (L): CA 57.520 57.520 57.398 0.122 RESID 138 (L): CB 41.950 41.950 42.078 -0.128 RESID 138 (L): H 7.524 7.524 8.039 -0.515 RESID 139 (L): N 119.980 119.980 117.279 2.701 RESID 139 (L): HA 3.967 3.967 4.097 -0.130 RESID 139 (L): CA 57.310 57.310 56.227 1.083 RESID 139 (L): CB 41.490 41.490 42.371 -0.881 RESID 139 (L): H 7.608 7.608 7.935 -0.327 RESID 140 (K): N 118.940 118.940 118.562 0.378 RESID 140 (K): HA 3.691 3.691 4.536 -0.845 RESID 140 (K): CA 58.660 58.660 55.672 2.989 RESID 140 (K): CB 32.590 32.590 33.670 -1.080 RESID 140 (K): H 7.858 7.858 7.893 -0.035 RESID 141 (N): N 116.896 116.896 121.894 -4.998 RESID 141 (N): HA 4.551 4.551 4.837 -0.286 RESID 141 (N): CA 54.600 54.600 52.320 2.280 RESID 141 (N): CB 38.550 38.550 41.066 -2.516 RESID 141 (N): H 8.011 8.011 8.325 -0.314 RESID 142 (D): N 120.270 120.270 120.556 -0.286 RESID 142 (D): HA 4.562 4.562 4.532 0.030 RESID 142 (D): CA 55.800 55.800 54.061 1.739 RESID 142 (D): CB 40.920 40.920 41.642 -0.722 RESID 142 (D): H 8.012 8.012 8.326 -0.314 RESID 143 (L): N 120.828 120.828 123.858 -3.030 RESID 143 (L): HA 4.290 4.290 4.337 -0.047 RESID 143 (L): CA 56.490 56.490 55.304 1.186 RESID 143 (L): CB 42.370 42.370 42.410 -0.040 RESID 143 (L): H 7.844 7.844 8.230 -0.386 RESID 144 (V): N 119.340 119.340 123.271 -3.931 RESID 144 (V): HA 3.958 3.958 4.145 -0.187 RESID 144 (V): CA 63.680 63.680 62.242 1.438 RESID 144 (V): CB 32.170 32.170 32.612 -0.442 RESID 144 (V): H 7.870 7.870 8.273 -0.403 RESID 145 (K): N 119.706 119.706 122.389 -2.683 RESID 145 (K): HA 4.219 4.219 5.054 -0.835 RESID 145 (K): CA 57.090 57.090 55.651 1.438 RESID 145 (K): CB 33.040 33.040 35.319 -2.279 RESID 145 (K): H 8.029 8.029 8.950 -0.921 RESID 146 (A): N 123.501 123.501 125.058 -1.557 RESID 146 (A): HA 4.238 4.238 5.044 -0.806 RESID 146 (A): CA 53.170 53.170 51.287 1.883 RESID 146 (A): CB 18.860 18.860 21.506 -2.646 RESID 146 (A): H 8.113 8.113 8.706 -0.593 RESID 147 (R): N 119.440 119.440 119.359 0.081 RESID 147 (R): CA 56.950 56.950 55.699 1.251 RESID 147 (R): CB 31.590 31.590 32.768 -1.178 RESID 147 (R): H 8.148 8.148 8.453 -0.305 RESID 148 (D): N 120.550 120.550 123.512 -2.962 RESID 148 (D): HA 4.560 4.560 4.482 0.078 RESID 148 (D): CA 54.780 54.780 55.538 -0.758 RESID 148 (D): CB 40.880 40.880 41.019 -0.139 RESID 148 (D): H 8.241 8.241 8.439 -0.198 RESID 149 (L): N 121.270 121.270 122.788 -1.518 RESID 149 (L): HA 4.234 4.234 4.395 -0.161 RESID 149 (L): CA 55.280 55.280 54.526 0.754 RESID 149 (L): CB 42.004 42.004 40.303 1.701 RESID 149 (L): H 7.975 7.975 8.033 -0.058 RESID 150 (L): N 119.970 119.970 126.467 -6.497 RESID 150 (L): CA 55.500 55.500 55.806 -0.306 RESID 150 (L): CB 42.430 42.430 43.247 -0.817 RESID 150 (L): H 7.882 7.882 7.742 0.140 RESID 151 (D): N 120.490 120.490 120.596 -0.106 RESID 151 (D): HA 4.221 4.221 4.405 -0.184 RESID 151 (D): CA 55.020 55.020 56.014 -0.994 RESID 151 (D): CB 41.400 41.400 41.126 0.274 RESID 151 (D): H 8.125 8.125 8.441 -0.316 RESID 152 (D): N 120.280 120.280 116.513 3.767 RESID 152 (D): HA 4.563 4.563 4.733 -0.170 RESID 152 (D): CA 54.500 54.500 53.333 1.167 RESID 152 (D): CB 41.050 41.050 42.468 -1.418 RESID 152 (D): H 8.178 8.178 7.800 0.378 RESID 153 (L): N 121.736 121.736 124.507 -2.771 RESID 153 (L): HA 4.241 4.241 4.628 -0.387 RESID 153 (L): CA 56.050 56.050 55.224 0.826 RESID 153 (L): CB 42.040 42.040 43.831 -1.791 RESID 153 (L): H 8.126 8.126 8.566 -0.440 RESID 155 (K): N 120.974 120.974 121.118 -0.144 RESID 155 (K): HA 4.309 4.309 4.104 0.205 RESID 155 (K): CA 56.100 56.100 58.034 -1.934 RESID 155 (K): CB 32.930 32.930 32.174 0.756 RESID 155 (K): H 7.969 7.969 9.008 -1.039 RESID 156 (T): N 114.520 114.520 110.846 3.674 RESID 156 (T): HA 4.290 4.290 4.210 0.080 RESID 156 (T): CA 62.300 62.300 63.835 -1.535 RESID 156 (T): CB 69.670 69.670 68.985 0.685 RESID 156 (T): H 8.076 8.076 8.240 -0.164 RESID 157 (L): N 120.050 120.050 117.247 2.803 RESID 157 (L): HA 4.181 4.181 4.784 -0.603 RESID 157 (L): CA 56.820 56.820 54.185 2.635 RESID 157 (L): CB 43.300 43.300 43.144 0.156 RESID 157 (L): H 8.304 8.304 7.418 0.886 RESID 158 (D): N 124.410 124.410 117.425 6.985 RESID 158 (D): HA 4.511 4.511 4.327 0.184 RESID 158 (D): CA 54.680 54.680 56.359 -1.679 RESID 158 (D): CB 40.695 40.695 40.806 -0.111 RESID 158 (D): H 7.975 7.975 8.870 -0.895 RESID 159 (K): N 128.070 128.070 118.085 9.985 RESID 159 (K): HA 4.317 4.317 4.512 -0.195 RESID 159 (K): CA 56.140 56.140 55.118 1.022 RESID 159 (K): CB 32.780 32.780 35.432 -2.652 RESID 159 (K): H 7.965 7.965 7.767 0.198 N HA C CA CB H RESID 3 (N): 1.138 -0.213 0.631 -0.421 -0.109 0.093 RESID 4 (N): -1.476 -0.018 -0.039 1.786 -1.648 -0.115 RESID 5 (H): 0.158 0.322 -0.927 -2.424 -0.234 0.071 RESID 6 (E): 1.227 0.037 -0.738 -1.285 0.930 -0.455 RESID 7 (I): -0.413 0.049 -0.795 -2.249 -0.851 0.636 RESID 8 (D): -1.197 0.001 0.593 -0.895 -0.121 -0.504 RESID 9 (T): -1.328 0.022 0.133 -1.630 -0.157 0.525 RESID 10 (I): 0.879 0.274 2.431 -2.401 0.529 -0.328 RESID 11 (L): -1.968 0.178 -0.507 -0.506 0.936 -0.266 RESID 12 (S): -0.483 -0.238 -0.006 -0.393 -0.619 -0.127 RESID 13 (T): -2.425 -0.175 -0.049 -0.298 0.081 -0.405 RESID 14 (L): -1.729 -0.133 -1.669 -0.330 0.416 -1.094 RESID 15 (R): 0.769 -1.825 -0.735 -0.218 -0.533 -0.161 RESID 16 (M): -1.963 -0.255 0.306 -0.300 -0.641 -0.953 RESID 17 (E): -0.891 -0.150 -0.644 0.204 0.620 -0.689 RESID 18 (A): -1.529 0.068 0.280 -1.006 1.015 -0.388 RESID 19 (D): 3.968 -0.016 ----- 1.128 1.566 0.333 RESID 20 (P): ----- -0.635 0.705 -0.195 0.068 ----- RESID 21 (S): 0.239 -0.004 0.244 0.052 -0.299 0.055 RESID 22 (L): -1.405 0.544 0.627 -1.539 1.200 0.692 RESID 23 (H): 2.756 0.049 ----- 0.028 1.297 0.132 RESID 24 (P): ----- 0.059 0.354 0.136 -0.233 ----- RESID 25 (L): -4.217 -0.537 -0.873 -0.531 -0.987 -0.366 RESID 26 (F): -4.280 -0.831 0.569 2.663 -0.056 -1.198 RESID 27 (E): -0.901 -0.184 -0.014 -0.334 -0.178 -1.308 RESID 28 (Q): 0.193 -0.518 -0.638 0.023 -2.042 -0.764 RESID 29 (F): -5.057 0.330 0.671 -4.910 -1.450 0.090 RESID 30 (E): -4.201 0.217 -0.634 -0.107 0.841 -1.185 RESID 31 (K): -1.047 0.179 -0.335 -0.561 0.640 -0.192 RESID 32 (F): -1.562 0.402 0.112 -2.120 0.151 0.876 RESID 33 (Y): -2.465 -0.212 0.294 0.001 0.161 0.060 RESID 34 (E): 1.466 -0.128 -0.454 0.488 -0.500 -0.393 RESID 35 (E): -2.876 -0.153 -1.746 0.398 0.565 -0.240 RESID 36 (K): 0.198 -0.267 0.144 -0.858 2.448 -0.254 RESID 37 (L): -0.601 0.319 0.303 -1.405 0.860 -0.355 RESID 38 (W): -1.839 0.463 0.646 -0.447 1.966 -0.298 RESID 39 (F): 3.982 0.043 0.625 1.419 0.506 1.299 RESID 40 (Q): 3.693 -0.344 0.024 1.431 -2.323 0.802 RESID 41 (L): -3.283 0.103 0.055 -0.410 -0.184 -0.178 RESID 42 (S): -0.153 0.077 -1.005 -0.847 -0.225 0.287 RESID 43 (E): 1.746 -0.093 -1.932 0.756 0.536 -0.258 RESID 44 (S): 1.189 -0.053 -0.460 1.391 -0.064 -0.494 RESID 45 (L): 0.424 -0.236 0.322 0.750 -1.330 0.299 RESID 46 (T): 2.168 -0.067 -1.269 -0.284 0.548 0.433 RESID 47 (K): -2.633 0.016 0.999 0.001 -0.140 -0.807 RESID 48 (F): 0.297 -0.271 0.615 1.523 0.419 0.063 RESID 49 (F): -0.746 -0.475 -2.351 2.988 -0.841 0.875 RESID 50 (D): -3.678 0.472 0.723 -0.771 0.281 -0.300 RESID 51 (D): 4.771 -0.152 2.578 0.990 -0.622 -0.124 RESID 52 (A): 6.358 -0.222 0.189 1.426 -0.159 0.604 RESID 53 (K): -3.436 0.379 0.826 -1.069 0.880 1.005 RESID 54 (S): 2.214 -0.475 -0.262 -0.870 0.061 0.805 RESID 55 (T): -0.909 -0.348 ----- 3.418 1.091 -0.988 RESID 56 (P): ----- 0.521 -1.258 -0.421 0.088 ----- RESID 57 (L): -1.899 0.450 -1.227 -3.112 3.471 0.258 RESID 58 (R): 0.654 -0.468 -1.880 4.019 0.929 -0.785 RESID 59 (L): -2.190 0.189 0.633 -0.542 -0.655 0.696 RESID 60 (R): -0.821 0.278 1.374 -0.063 0.929 0.146 RESID 61 (L): 0.509 -0.028 1.834 0.182 0.602 0.820 RESID 62 (Y): 3.097 -0.157 -0.961 0.780 0.175 0.850 RESID 63 (D): -0.280 0.262 1.439 -0.247 0.700 0.604 RESID 64 (N): -0.715 -0.053 -0.667 1.626 0.274 -0.163 RESID 65 (F): -3.320 0.174 -2.142 -2.122 0.959 0.202 RESID 66 (V): -4.109 -0.063 -0.897 -0.215 -1.030 -0.653 RESID 67 (S): -3.663 -0.451 -0.375 -0.298 0.174 -0.181 RESID 68 (K): -1.199 0.006 0.410 -0.749 -1.147 -0.365 RESID 69 (F): 0.653 0.203 0.015 0.149 0.131 -0.058 RESID 70 (Y): -0.907 -0.173 -2.897 -0.526 0.455 -0.598 RESID 71 (D): -2.784 -0.143 -0.617 -2.563 -0.345 0.271 RESID 72 (K): 0.606 -0.371 -1.348 -1.253 0.417 -0.155 RESID 73 (I): -1.811 -0.029 0.039 -0.628 -0.292 -0.714 RESID 74 (N): 3.142 -0.132 0.182 1.736 0.509 0.026 RESID 75 (Q): 0.745 0.423 -0.916 0.557 0.877 0.225 RESID 76 (L): -1.134 0.059 0.640 -0.072 -0.849 -0.149 RESID 77 (S): 1.025 0.152 -3.182 0.900 -0.344 0.100 RESID 78 (V): -0.699 -0.583 0.333 1.624 0.108 -0.158 RESID 79 (V): -0.556 -0.127 -0.340 0.840 0.868 0.016 RESID 80 (K): -2.226 -0.064 0.931 0.830 -0.288 -0.123 RESID 81 (Y): 2.635 -0.646 0.603 -2.830 -1.795 1.123 RESID 82 (L): 1.761 -0.786 0.234 0.027 -2.083 0.350 RESID 83 (L): 0.063 -0.052 -0.917 0.226 -1.610 0.216 RESID 84 (A): -0.964 0.225 0.298 -0.790 0.614 -0.033 RESID 85 (S): 0.477 0.110 -2.894 -1.497 0.070 0.092 RESID 86 (L): -5.656 0.076 0.547 -2.321 0.495 -0.933 RESID 87 (K): 2.730 -0.070 -2.635 -0.132 0.380 -1.233 RESID 88 (D): -2.365 0.139 -2.379 -1.752 0.304 0.477 RESID 89 (S): -1.612 -0.049 2.055 -1.105 0.469 -0.091 RESID 90 (K): 7.733 0.339 0.244 -2.102 2.912 0.948 RESID 91 (D): 0.712 0.119 0.124 -0.432 -0.875 0.219 RESID 92 (F): -2.196 -0.049 ----- 1.159 0.939 -0.334 RESID 93 (D): -2.965 0.141 1.371 0.060 -0.445 0.159 RESID 94 (E): 3.418 0.099 -0.255 -0.289 0.103 -0.840 RESID 95 (S): -0.634 0.076 -1.160 0.177 -0.627 -0.025 RESID 96 (L): -3.812 0.105 0.127 0.319 0.251 0.021 RESID 97 (K): 1.793 0.202 -0.288 -0.688 -0.565 -0.346 RESID 98 (Y): -1.629 -0.139 1.710 0.686 0.727 -0.449 RESID 99 (L): 2.227 -0.230 -1.405 1.503 0.240 0.151 RESID 100 (D): -2.223 0.013 2.026 -0.774 -0.076 0.291 RESID 101 (D): -0.086 -0.043 0.031 -0.153 -0.734 0.523 RESID 102 (L): 0.736 -0.191 0.692 0.042 -1.921 -0.476 RESID 103 (K): -0.926 -0.436 -0.900 0.651 -0.037 -0.192 RESID 104 (A): -1.761 0.164 -0.141 -0.028 -0.387 0.098 RESID 105 (Q): 0.693 0.063 0.900 0.107 -0.789 -0.069 RESID 106 (F): 0.837 -0.045 0.063 -3.316 -1.612 0.723 RESID 107 (Q): -0.798 0.195 1.124 -0.197 -0.176 -0.163 RESID 108 (E): 2.527 0.001 0.072 -0.066 -0.429 -0.128 RESID 109 (L): 0.515 -0.059 1.201 1.071 -0.006 0.518 RESID 110 (D): -1.805 0.370 -0.284 -1.734 -0.666 -0.714 RESID 111 (S): 2.497 -0.033 0.023 0.001 0.055 -0.193 RESID 112 (K): -0.738 0.144 -0.822 -1.697 -0.586 0.073 RESID 113 (K): 7.879 -0.318 0.411 0.662 -1.839 -0.391 RESID 114 (Q): 0.295 -0.075 ----- 0.515 -0.083 0.525 RESID 115 (R): 7.954 0.370 ----- 0.348 3.218 -0.493 RESID 116 (N): ----- 0.164 -0.366 0.370 1.567 ----- RESID 117 (N): -0.666 0.235 0.744 -0.313 1.042 0.098 RESID 118 (G): 3.070 ----- 0.114 -0.007 ----- 0.320 RESID 119 (S): -0.178 -0.341 -0.781 0.438 0.299 -0.360 RESID 120 (K): 1.346 0.239 ----- -2.524 0.702 -0.096 RESID 121 (D): 5.104 -0.001 ----- -0.190 0.661 0.271 RESID 122 (H): ----- 0.476 -2.584 -2.083 -1.348 ----- RESID 123 (G): 0.466 ----- 0.394 0.583 ----- 0.676 RESID 124 (D): -0.495 -0.173 -1.128 1.520 -0.847 0.848 RESID 125 (G): 0.529 ----- -1.189 -0.314 ----- 0.453 RESID 126 (I): 3.971 -0.318 2.183 2.610 0.458 0.937 RESID 127 (L): -2.073 0.184 1.449 0.772 0.549 0.548 RESID 128 (L): -1.683 0.296 -2.543 -0.382 0.167 -1.084 RESID 129 (I): 2.341 -0.106 -0.209 0.812 0.501 0.520 RESID 130 (D): 0.013 0.169 1.759 -0.007 -1.004 0.863 RESID 131 (S): 1.290 0.130 ----- -0.463 -0.381 0.053 RESID 132 (E): 2.134 -0.100 -0.676 -0.786 0.019 -0.232 RESID 133 (I): 6.256 -0.376 -0.924 3.468 1.531 0.944 RESID 134 (A): -1.979 0.042 0.762 -0.205 -0.767 -0.585 RESID 135 (R): 0.528 -0.035 -0.180 -0.255 0.917 -0.580 RESID 136 (T): 0.169 -0.322 -0.251 0.621 -0.588 0.015 RESID 137 (Y): -0.186 -0.504 -0.163 1.923 -0.171 0.146 RESID 138 (L): -0.786 -0.069 ----- 0.122 -0.128 -0.515 RESID 139 (L): 2.701 -0.130 ----- 1.083 -0.881 -0.327 RESID 140 (K): 0.378 -0.845 ----- 2.989 -1.080 -0.035 RESID 141 (N): -4.998 -0.286 ----- 2.280 -2.516 -0.314 RESID 142 (D): -0.286 0.030 ----- 1.739 -0.722 -0.314 RESID 143 (L): -3.030 -0.047 ----- 1.186 -0.040 -0.386 RESID 144 (V): -3.931 -0.187 ----- 1.438 -0.442 -0.403 RESID 145 (K): -2.683 -0.835 ----- 1.438 -2.279 -0.921 RESID 146 (A): -1.557 -0.806 ----- 1.883 -2.646 -0.593 RESID 147 (R): 0.081 ----- ----- 1.251 -1.178 -0.305 RESID 148 (D): -2.962 0.078 ----- -0.758 -0.139 -0.198 RESID 149 (L): -1.518 -0.161 ----- 0.754 1.701 -0.058 RESID 150 (L): -6.497 ----- ----- -0.306 -0.817 0.140 RESID 151 (D): -0.106 -0.184 ----- -0.994 0.274 -0.316 RESID 152 (D): 3.767 -0.170 ----- 1.167 -1.418 0.378 RESID 153 (L): -2.771 -0.387 ----- 0.826 -1.791 -0.440 RESID 155 (K): -0.144 0.205 ----- -1.934 0.756 -1.039 RESID 156 (T): 3.674 0.080 ----- -1.535 0.685 -0.164 RESID 157 (L): 2.803 -0.603 ----- 2.635 0.156 0.886 RESID 158 (D): 6.985 0.184 ----- -1.679 -0.111 -0.895 RESID 159 (K): 9.985 -0.195 ----- 1.022 -2.652 0.198 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 152 Average Difference: 0.006 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 157 Average Difference: 0.056 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 127 Average Difference: 0.138 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 157 Average Difference: 0.035 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 154 Average Difference: 0.049 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 152 Average Difference: 0.049 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 121.338 -0.478 RESID 2 (F): HA 4.669 4.669 4.641 0.028 RESID 2 (F): C 175.375 175.375 176.632 -1.257 RESID 2 (F): CA 57.420 57.420 58.365 -0.945 RESID 2 (F): CB 39.560 39.560 39.533 0.027 RESID 2 (F): H 8.310 8.310 8.538 -0.228 RESID 3 (N): N 120.218 120.218 118.348 1.870 RESID 3 (N): HA 4.660 4.660 4.462 0.198 RESID 3 (N): C 174.878 174.878 174.442 0.436 RESID 3 (N): CA 53.830 53.830 53.838 -0.008 RESID 3 (N): CB 39.494 39.494 37.949 1.545 RESID 3 (N): H 8.600 8.600 9.143 -0.543 RESID 4 (N): N 119.180 119.180 115.441 3.739 RESID 4 (N): HA 4.661 4.661 4.589 0.072 RESID 4 (N): C 175.395 175.395 176.308 -0.913 RESID 4 (N): CA 54.060 54.060 52.891 1.169 RESID 4 (N): CB 38.590 38.590 38.955 -0.365 RESID 4 (N): H 8.509 8.509 7.911 0.598 RESID 5 (H): N 119.307 119.307 118.854 0.453 RESID 5 (H): HA 4.605 4.605 4.245 0.360 RESID 5 (H): C 176.254 176.254 177.426 -1.172 RESID 5 (H): CA 57.540 57.540 59.226 -1.686 RESID 5 (H): CB 29.730 29.730 29.865 -0.135 RESID 5 (H): H 8.463 8.463 8.781 -0.318 RESID 6 (E): N 121.109 121.109 118.628 2.481 RESID 6 (E): HA 4.203 4.203 4.113 0.090 RESID 6 (E): C 178.146 178.146 179.172 -1.026 RESID 6 (E): CA 58.250 58.250 59.222 -0.972 RESID 6 (E): CB 29.800 29.800 29.637 0.163 RESID 6 (E): H 8.416 8.416 8.619 -0.203 RESID 7 (I): N 119.745 119.745 120.303 -0.558 RESID 7 (I): HA 3.883 3.883 3.760 0.123 RESID 7 (I): C 176.770 176.770 178.165 -1.395 RESID 7 (I): CA 62.600 62.600 63.636 -1.036 RESID 7 (I): CB 37.050 37.050 36.969 0.081 RESID 7 (I): H 8.218 8.218 7.541 0.677 RESID 8 (D): N 120.081 120.081 120.597 -0.516 RESID 8 (D): HA 4.333 4.333 4.435 -0.102 RESID 8 (D): C 178.870 178.870 178.608 0.262 RESID 8 (D): CA 57.170 57.170 57.744 -0.574 RESID 8 (D): CB 40.700 40.700 41.038 -0.338 RESID 8 (D): H 8.415 8.415 8.836 -0.421 RESID 9 (T): N 115.764 115.764 116.099 -0.335 RESID 9 (T): HA 4.035 4.035 4.223 -0.188 RESID 9 (T): C 176.620 176.620 176.759 -0.139 RESID 9 (T): CA 65.760 65.760 66.307 -0.547 RESID 9 (T): CB 68.760 68.760 68.967 -0.207 RESID 9 (T): H 8.026 8.026 8.105 -0.079 RESID 10 (I): N 123.792 123.792 122.924 0.868 RESID 10 (I): HA 3.836 3.836 3.719 0.117 RESID 10 (I): C 179.750 179.750 177.279 2.471 RESID 10 (I): CA 63.730 63.730 65.816 -2.086 RESID 10 (I): CB 38.240 38.240 37.929 0.311 RESID 10 (I): H 7.977 7.977 8.336 -0.359 RESID 11 (L): N 117.855 117.855 120.954 -3.099 RESID 11 (L): HA 3.979 3.979 3.779 0.200 RESID 11 (L): C 178.950 178.950 179.106 -0.156 RESID 11 (L): CA 57.840 57.840 58.289 -0.449 RESID 11 (L): CB 41.360 41.360 40.670 0.690 RESID 11 (L): H 8.301 8.301 8.690 -0.389 RESID 12 (S): N 114.650 114.650 114.711 -0.061 RESID 12 (S): HA 3.935 3.935 4.171 -0.236 RESID 12 (S): C 176.870 176.870 176.754 0.116 RESID 12 (S): CA 62.000 62.000 62.414 -0.414 RESID 12 (S): CB 62.290 62.290 63.000 -0.710 RESID 12 (S): H 8.304 8.304 8.413 -0.109 RESID 13 (T): N 117.362 117.362 119.884 -2.522 RESID 13 (T): HA 3.907 3.907 3.966 -0.059 RESID 13 (T): C 176.600 176.600 176.091 0.509 RESID 13 (T): CA 66.290 66.290 66.787 -0.497 RESID 13 (T): CB 68.950 68.950 68.778 0.172 RESID 13 (T): H 7.881 7.881 8.129 -0.248 RESID 14 (L): N 120.121 120.121 121.809 -1.688 RESID 14 (L): HA 4.216 4.216 3.920 0.296 RESID 14 (L): C 177.610 177.610 178.417 -0.807 RESID 14 (L): CA 57.620 57.620 57.850 -0.230 RESID 14 (L): CB 41.830 41.830 40.478 1.352 RESID 14 (L): H 7.537 7.537 8.408 -0.871 RESID 15 (R): N 119.710 119.710 118.820 0.890 RESID 15 (R): HA 2.303 2.303 4.039 -1.736 RESID 15 (R): C 177.650 177.650 178.059 -0.409 RESID 15 (R): CA 59.050 59.050 59.049 0.001 RESID 15 (R): CB 29.780 29.780 30.399 -0.619 RESID 15 (R): H 8.026 8.026 8.179 -0.153 RESID 16 (M): N 113.235 113.235 115.072 -1.837 RESID 16 (M): HA 4.083 4.083 4.354 -0.271 RESID 16 (M): C 177.880 177.880 177.382 0.498 RESID 16 (M): CA 57.670 57.670 57.743 -0.073 RESID 16 (M): CB 32.250 32.250 32.990 -0.740 RESID 16 (M): H 7.189 7.189 7.921 -0.732 RESID 17 (E): N 116.908 116.908 120.287 -3.379 RESID 17 (E): HA 4.289 4.289 4.391 -0.102 RESID 17 (E): C 176.330 176.330 176.918 -0.588 RESID 17 (E): CA 56.400 56.400 56.669 -0.269 RESID 17 (E): CB 31.660 31.660 31.215 0.445 RESID 17 (E): H 7.148 7.148 7.728 -0.580 RESID 18 (A): N 122.694 122.694 123.676 -0.982 RESID 18 (A): HA 4.318 4.318 4.395 -0.077 RESID 18 (A): C 176.850 176.850 176.762 0.088 RESID 18 (A): CA 51.490 51.490 52.273 -0.782 RESID 18 (A): CB 21.132 21.132 19.651 1.481 RESID 18 (A): H 7.531 7.531 7.893 -0.361 RESID 19 (D): N 123.564 123.564 122.598 0.966 RESID 19 (D): HA 4.662 4.662 4.653 0.009 RESID 19 (D): CA 53.170 53.170 53.060 0.110 RESID 19 (D): CB 43.650 43.650 41.652 1.998 RESID 19 (D): H 8.728 8.728 8.528 0.200 RESID 20 (P): HA 2.507 2.507 4.268 -1.761 RESID 20 (P): C 178.873 178.873 178.444 0.429 RESID 20 (P): CA 64.314 64.314 65.268 -0.954 RESID 20 (P): CB 31.850 31.850 31.956 -0.106 RESID 21 (S): N 115.315 115.315 113.903 1.412 RESID 21 (S): HA 4.132 4.132 4.309 -0.177 RESID 21 (S): C 176.140 176.140 175.783 0.357 RESID 21 (S): CA 61.561 61.561 60.566 0.996 RESID 21 (S): CB 62.602 62.602 63.017 -0.414 RESID 21 (S): H 8.673 8.673 7.984 0.689 RESID 22 (L): N 118.660 118.660 119.987 -1.327 RESID 22 (L): HA 4.592 4.592 4.321 0.271 RESID 22 (L): C 178.530 178.530 177.752 0.778 RESID 22 (L): CA 54.410 54.410 56.216 -1.806 RESID 22 (L): CB 42.960 42.960 42.286 0.674 RESID 22 (L): H 8.408 8.408 7.917 0.491 RESID 23 (H): N 121.418 121.418 120.175 1.243 RESID 23 (H): HA 4.571 4.571 4.659 -0.088 RESID 23 (H): CA 61.010 61.010 61.843 -0.833 RESID 23 (H): CB 28.960 28.960 28.542 0.418 RESID 23 (H): H 7.945 7.945 7.915 0.030 RESID 24 (P): HA 4.360 4.360 4.386 -0.026 RESID 24 (P): C 179.200 179.200 178.558 0.642 RESID 24 (P): CA 66.250 66.250 65.805 0.445 RESID 24 (P): CB 31.370 31.370 31.611 -0.241 RESID 25 (L): N 114.512 114.512 117.144 -2.632 RESID 25 (L): HA 3.683 3.683 4.053 -0.370 RESID 25 (L): C 177.400 177.400 178.888 -1.488 RESID 25 (L): CA 57.151 57.151 57.363 -0.212 RESID 25 (L): CB 40.740 40.740 40.669 0.071 RESID 25 (L): H 7.201 7.201 7.814 -0.613 RESID 26 (F): N 115.083 115.083 118.866 -3.783 RESID 26 (F): HA 3.379 3.379 4.056 -0.677 RESID 26 (F): C 178.470 178.470 178.028 0.442 RESID 26 (F): CA 62.290 62.290 60.701 1.589 RESID 26 (F): CB 38.503 38.503 37.825 0.678 RESID 26 (F): H 7.249 7.249 7.547 -0.298 RESID 27 (E): N 119.115 119.115 120.483 -1.368 RESID 27 (E): HA 4.000 4.000 3.996 0.004 RESID 27 (E): C 179.180 179.180 179.137 0.043 RESID 27 (E): CA 59.310 59.310 60.008 -0.698 RESID 27 (E): CB 29.160 29.160 29.261 -0.101 RESID 27 (E): H 7.303 7.303 8.009 -0.706 RESID 28 (Q): N 119.304 119.304 118.936 0.368 RESID 28 (Q): HA 3.273 3.273 3.874 -0.601 RESID 28 (Q): C 177.270 177.270 178.368 -1.098 RESID 28 (Q): CA 58.750 58.750 58.588 0.162 RESID 28 (Q): CB 26.840 26.840 28.852 -2.012 RESID 28 (Q): H 7.099 7.099 7.575 -0.476 RESID 29 (F): N 117.236 117.236 121.798 -4.562 RESID 29 (F): HA 4.515 4.515 4.174 0.341 RESID 29 (F): C 177.500 177.500 177.162 0.338 RESID 29 (F): CA 56.550 56.550 61.750 -5.200 RESID 29 (F): CB 37.650 37.650 39.180 -1.530 RESID 29 (F): H 8.522 8.522 8.707 -0.184 RESID 30 (E): N 115.350 115.350 120.008 -4.658 RESID 30 (E): HA 3.832 3.832 3.986 -0.154 RESID 30 (E): C 177.860 177.860 178.657 -0.797 RESID 30 (E): CA 59.610 59.610 60.211 -0.601 RESID 30 (E): CB 30.210 30.210 29.555 0.655 RESID 30 (E): H 7.331 7.331 8.723 -1.392 RESID 31 (K): N 118.781 118.781 119.796 -1.015 RESID 31 (K): HA 4.066 4.066 3.982 0.084 RESID 31 (K): C 178.590 178.590 179.022 -0.432 RESID 31 (K): CA 58.790 58.790 58.918 -0.128 RESID 31 (K): CB 32.670 32.670 31.942 0.728 RESID 31 (K): H 7.571 7.571 7.445 0.126 RESID 32 (F): N 115.669 115.669 118.248 -2.579 RESID 32 (F): HA 4.549 4.549 4.160 0.389 RESID 32 (F): C 178.050 178.050 177.818 0.232 RESID 32 (F): CA 58.010 58.010 60.794 -2.784 RESID 32 (F): CB 38.170 38.170 38.238 -0.068 RESID 32 (F): H 8.930 8.930 8.355 0.575 RESID 33 (Y): N 118.327 118.327 120.541 -2.214 RESID 33 (Y): HA 3.809 3.809 3.951 -0.142 RESID 33 (Y): C 178.300 178.300 178.194 0.106 RESID 33 (Y): CA 61.920 61.920 61.809 0.111 RESID 33 (Y): CB 38.700 38.700 38.656 0.044 RESID 33 (Y): H 8.079 8.079 8.473 -0.394 RESID 34 (E): N 121.381 121.381 119.537 1.844 RESID 34 (E): HA 3.822 3.822 3.992 -0.170 RESID 34 (E): C 178.400 178.400 177.642 0.758 RESID 34 (E): CA 59.640 59.640 58.965 0.675 RESID 34 (E): CB 29.035 29.035 29.601 -0.566 RESID 34 (E): H 8.034 8.034 8.241 -0.207 RESID 35 (E): N 114.457 114.457 116.203 -1.746 RESID 35 (E): HA 4.099 4.099 4.040 0.059 RESID 35 (E): C 174.250 174.250 175.812 -1.562 RESID 35 (E): CA 56.050 56.050 55.615 0.435 RESID 35 (E): CB 30.290 30.290 29.851 0.439 RESID 35 (E): H 7.775 7.775 7.810 -0.035 RESID 36 (K): N 116.469 116.469 116.035 0.434 RESID 36 (K): HA 1.932 1.932 2.886 -0.954 RESID 36 (K): C 174.800 174.800 175.108 -0.308 RESID 36 (K): CA 55.810 55.810 56.697 -0.887 RESID 36 (K): CB 32.640 32.640 30.261 2.379 RESID 36 (K): H 7.211 7.211 7.285 -0.074 RESID 37 (L): N 120.632 120.632 121.237 -0.605 RESID 37 (L): HA 4.378 4.378 4.062 0.316 RESID 37 (L): C 177.040 177.040 176.795 0.245 RESID 37 (L): CA 51.720 51.720 53.366 -1.646 RESID 37 (L): CB 39.610 39.610 38.852 0.758 RESID 37 (L): H 7.888 7.888 8.279 -0.391 RESID 38 (W): N 120.793 120.793 122.671 -1.878 RESID 38 (W): HA 4.300 4.300 3.756 0.544 RESID 38 (W): C 178.610 178.610 177.859 0.751 RESID 38 (W): CA 59.180 59.180 59.816 -0.637 RESID 38 (W): CB 30.350 30.350 28.311 2.039 RESID 38 (W): H 6.682 6.682 7.275 -0.593 RESID 39 (F): N 120.261 120.261 116.432 3.829 RESID 39 (F): HA 4.346 4.346 4.289 0.057 RESID 39 (F): C 178.660 178.660 177.844 0.816 RESID 39 (F): CA 61.920 61.920 60.763 1.157 RESID 39 (F): CB 38.090 38.090 37.566 0.523 RESID 39 (F): H 8.994 8.994 7.663 1.331 RESID 40 (Q): N 122.518 122.518 118.202 4.316 RESID 40 (Q): HA 3.660 3.660 3.893 -0.233 RESID 40 (Q): C 178.620 178.620 178.455 0.165 RESID 40 (Q): CA 59.880 59.880 57.838 2.042 RESID 40 (Q): CB 25.511 25.511 26.942 -1.431 RESID 40 (Q): H 8.455 8.455 7.676 0.779 RESID 41 (L): N 119.549 119.549 122.865 -3.316 RESID 41 (L): HA 4.354 4.354 4.072 0.282 RESID 41 (L): C 178.570 178.570 178.489 0.081 RESID 41 (L): CA 58.200 58.200 58.440 -0.240 RESID 41 (L): CB 41.620 41.620 41.473 0.147 RESID 41 (L): H 8.560 8.560 8.687 -0.127 RESID 42 (S): N 115.395 115.395 115.377 0.018 RESID 42 (S): HA 4.554 4.554 4.394 0.160 RESID 42 (S): C 176.160 176.160 177.166 -1.006 RESID 42 (S): CA 61.680 61.680 62.819 -1.139 RESID 42 (S): CB 62.800 62.800 63.009 -0.209 RESID 42 (S): H 8.538 8.538 8.028 0.510 RESID 43 (E): N 124.101 124.101 122.559 1.542 RESID 43 (E): HA 4.152 4.152 4.071 0.081 RESID 43 (E): C 177.360 177.360 179.084 -1.724 RESID 43 (E): CA 60.190 60.190 59.687 0.503 RESID 43 (E): CB 29.750 29.750 29.454 0.296 RESID 43 (E): H 7.823 7.823 8.071 -0.248 RESID 44 (S): N 118.030 118.030 116.613 1.417 RESID 44 (S): HA 4.373 4.373 4.281 0.092 RESID 44 (S): C 176.600 176.600 176.731 -0.131 RESID 44 (S): CA 63.680 63.680 62.279 1.401 RESID 44 (S): CB 63.200 63.200 63.168 0.032 RESID 44 (S): H 8.275 8.275 8.548 -0.273 RESID 45 (L): N 122.600 122.600 121.971 0.629 RESID 45 (L): HA 4.005 4.005 3.990 0.015 RESID 45 (L): C 178.640 178.640 178.368 0.272 RESID 45 (L): CA 58.240 58.240 57.895 0.346 RESID 45 (L): CB 40.420 40.420 41.838 -1.418 RESID 45 (L): H 8.931 8.931 8.543 0.388 RESID 46 (T): N 119.400 119.400 117.009 2.391 RESID 46 (T): HA 4.269 4.269 4.406 -0.137 RESID 46 (T): C 175.550 175.550 176.962 -1.412 RESID 46 (T): CA 67.630 67.630 67.391 0.239 RESID 46 (T): CB 69.180 69.180 68.647 0.534 RESID 46 (T): H 8.965 8.965 8.566 0.399 RESID 47 (K): N 119.092 119.092 121.831 -2.739 RESID 47 (K): HA 4.148 4.148 4.099 0.049 RESID 47 (K): C 179.140 179.140 179.053 0.087 RESID 47 (K): CA 59.600 59.600 59.569 0.031 RESID 47 (K): CB 32.380 32.380 32.384 -0.004 RESID 47 (K): H 7.570 7.570 8.459 -0.889 RESID 48 (F): N 118.804 118.804 120.501 -1.697 RESID 48 (F): HA 3.895 3.895 4.052 -0.157 RESID 48 (F): C 177.500 177.500 177.437 0.063 RESID 48 (F): CA 62.250 62.250 60.678 1.572 RESID 48 (F): CB 40.060 40.060 39.046 1.014 RESID 48 (F): H 8.078 8.078 7.806 0.272 RESID 49 (F): N 118.774 118.774 121.149 -2.375 RESID 49 (F): HA 3.800 3.800 3.843 -0.043 RESID 49 (F): C 174.500 174.500 176.969 -2.469 RESID 49 (F): CA 63.160 63.160 60.767 2.393 RESID 49 (F): CB 38.850 38.850 39.126 -0.276 RESID 49 (F): H 9.302 9.302 8.750 0.552 RESID 50 (D): N 115.369 115.369 118.584 -3.215 RESID 50 (D): HA 4.754 4.754 3.946 0.808 RESID 50 (D): C 176.390 176.390 176.263 0.127 RESID 50 (D): CA 54.540 54.540 55.628 -1.088 RESID 50 (D): CB 41.590 41.590 41.034 0.556 RESID 50 (D): H 7.704 7.704 8.062 -0.358 RESID 51 (D): N 122.112 122.112 119.592 2.520 RESID 51 (D): HA 4.495 4.495 4.523 -0.028 RESID 51 (D): C 178.340 178.340 176.821 1.519 RESID 51 (D): CA 54.170 54.170 53.851 0.319 RESID 51 (D): CB 42.800 42.800 42.443 0.357 RESID 51 (D): H 7.152 7.152 7.430 -0.278 RESID 52 (A): N 132.490 132.490 129.026 3.464 RESID 52 (A): HA 3.983 3.983 4.144 -0.161 RESID 52 (A): C 180.230 180.230 179.772 0.458 RESID 52 (A): CA 55.320 55.320 54.113 1.207 RESID 52 (A): CB 18.849 18.849 19.064 -0.215 RESID 52 (A): H 9.237 9.237 8.561 0.676 RESID 53 (K): N 115.706 115.706 118.415 -2.709 RESID 53 (K): HA 4.198 4.198 3.988 0.210 RESID 53 (K): C 178.610 178.610 177.606 1.004 RESID 53 (K): CA 57.516 57.516 58.571 -1.055 RESID 53 (K): CB 32.541 32.541 32.200 0.341 RESID 53 (K): H 9.529 9.529 8.677 0.852 RESID 54 (S): N 113.307 113.307 109.005 4.302 RESID 54 (S): HA 3.820 3.820 4.755 -0.935 RESID 54 (S): C 175.130 175.130 175.418 -0.288 RESID 54 (S): CA 58.380 58.380 57.377 1.003 RESID 54 (S): CB 63.740 63.740 63.689 0.051 RESID 54 (S): H 8.475 8.475 7.790 0.685 RESID 55 (T): N 117.143 117.143 119.438 -2.295 RESID 55 (T): HA 3.570 3.570 4.010 -0.440 RESID 55 (T): CA 70.110 70.110 68.363 1.747 RESID 55 (T): CB 66.730 66.730 66.827 -0.097 RESID 55 (T): H 7.345 7.345 7.960 -0.615 RESID 56 (P): HA 4.685 4.685 4.597 0.088 RESID 56 (P): C 177.270 177.270 178.467 -1.197 RESID 56 (P): CA 65.560 65.560 65.575 -0.015 RESID 56 (P): CB 31.554 31.554 31.417 0.137 RESID 57 (L): N 116.602 116.602 117.341 -0.739 RESID 57 (L): HA 4.528 4.528 4.278 0.250 RESID 57 (L): C 176.870 176.870 178.585 -1.715 RESID 57 (L): CA 54.527 54.527 56.941 -2.414 RESID 57 (L): CB 44.870 44.870 41.205 3.665 RESID 57 (L): H 8.410 8.410 7.865 0.545 RESID 58 (R): N 117.730 117.730 119.475 -1.745 RESID 58 (R): HA 3.816 3.816 4.265 -0.449 RESID 58 (R): C 176.710 176.710 178.141 -1.431 RESID 58 (R): CA 62.480 62.480 58.638 3.842 RESID 58 (R): CB 30.985 30.985 29.783 1.202 RESID 58 (R): H 7.307 7.307 8.013 -0.706 RESID 59 (L): N 119.360 119.360 121.713 -2.353 RESID 59 (L): HA 4.217 4.217 4.249 -0.032 RESID 59 (L): C 178.830 178.830 178.237 0.593 RESID 59 (L): CA 58.230 58.230 57.462 0.768 RESID 59 (L): CB 41.360 41.360 41.807 -0.447 RESID 59 (L): H 8.927 8.927 8.462 0.465 RESID 60 (R): N 117.051 117.051 117.978 -0.927 RESID 60 (R): HA 4.271 4.271 4.080 0.191 RESID 60 (R): C 179.900 179.900 178.676 1.224 RESID 60 (R): CA 59.480 59.480 59.348 0.132 RESID 60 (R): CB 30.650 30.650 29.749 0.901 RESID 60 (R): H 8.298 8.298 7.683 0.615 RESID 61 (L): N 121.560 121.560 120.641 0.919 RESID 61 (L): HA 3.980 3.980 4.034 -0.054 RESID 61 (L): C 180.120 180.120 178.357 1.763 RESID 61 (L): CA 58.330 58.330 57.726 0.604 RESID 61 (L): CB 41.640 41.640 41.161 0.479 RESID 61 (L): H 8.416 8.416 7.716 0.700 RESID 62 (Y): N 123.523 123.523 120.342 3.181 RESID 62 (Y): HA 3.949 3.949 4.070 -0.121 RESID 62 (Y): C 176.620 176.620 177.675 -1.055 RESID 62 (Y): CA 62.940 62.940 62.212 0.728 RESID 62 (Y): CB 38.540 38.540 38.527 0.013 RESID 62 (Y): H 9.475 9.475 8.419 1.056 RESID 63 (D): N 118.115 118.115 118.313 -0.198 RESID 63 (D): HA 4.371 4.371 4.367 0.004 RESID 63 (D): C 178.850 178.850 177.842 1.008 RESID 63 (D): CA 57.250 57.250 57.571 -0.320 RESID 63 (D): CB 41.830 41.830 41.147 0.683 RESID 63 (D): H 9.316 9.316 8.508 0.808 RESID 64 (N): N 112.269 112.269 113.470 -1.201 RESID 64 (N): HA 4.740 4.740 4.815 -0.075 RESID 64 (N): C 173.600 173.600 174.608 -1.008 RESID 64 (N): CA 54.390 54.390 52.798 1.591 RESID 64 (N): CB 40.582 40.582 39.952 0.630 RESID 64 (N): H 8.247 8.247 7.621 0.626 RESID 65 (F): N 117.496 117.496 121.025 -3.529 RESID 65 (F): HA 4.951 4.951 4.545 0.406 RESID 65 (F): C 173.620 173.620 176.464 -2.844 RESID 65 (F): CA 58.411 58.411 59.814 -1.403 RESID 65 (F): CB 41.930 41.930 40.934 0.996 RESID 65 (F): H 7.862 7.862 7.716 0.146 RESID 66 (V): N 117.620 117.620 120.230 -2.610 RESID 66 (V): HA 2.413 2.413 2.595 -0.182 RESID 66 (V): C 176.390 176.390 177.117 -0.727 RESID 66 (V): CA 65.490 65.490 66.506 -1.016 RESID 66 (V): CB 30.340 30.340 31.441 -1.101 RESID 66 (V): H 7.831 7.831 7.932 -0.101 RESID 67 (S): N 110.222 110.222 114.343 -4.121 RESID 67 (S): HA 3.415 3.415 2.232 1.183 RESID 67 (S): C 174.940 174.940 175.769 -0.829 RESID 67 (S): CA 60.310 60.310 60.119 0.191 RESID 67 (S): CB 62.740 62.740 61.851 0.889 RESID 67 (S): H 7.379 7.379 7.357 0.022 RESID 68 (K): N 118.440 118.440 121.313 -2.873 RESID 68 (K): HA 4.138 4.138 4.002 0.136 RESID 68 (K): C 177.590 177.590 176.969 0.621 RESID 68 (K): CA 56.777 56.777 58.101 -1.324 RESID 68 (K): CB 31.650 31.650 32.736 -1.086 RESID 68 (K): H 7.125 7.125 7.270 -0.145 RESID 69 (F): N 113.589 113.589 112.881 0.708 RESID 69 (F): HA 4.838 4.838 4.531 0.307 RESID 69 (F): C 175.910 175.910 173.558 2.352 RESID 69 (F): CA 56.180 56.180 54.633 1.547 RESID 69 (F): CB 37.750 37.750 37.215 0.535 RESID 69 (F): H 7.276 7.276 7.009 0.267 RESID 70 (Y): N 120.233 120.233 121.987 -1.754 RESID 70 (Y): HA 3.890 3.890 4.206 -0.316 RESID 70 (Y): C 173.710 173.710 176.925 -3.215 RESID 70 (Y): CA 60.020 60.020 59.978 0.042 RESID 70 (Y): CB 37.590 37.590 38.534 -0.944 RESID 70 (Y): H 7.055 7.055 7.208 -0.153 RESID 71 (D): N 115.241 115.241 119.338 -4.097 RESID 71 (D): HA 4.046 4.046 3.970 0.076 RESID 71 (D): C 176.500 176.500 175.401 1.099 RESID 71 (D): CA 53.490 53.490 56.516 -3.026 RESID 71 (D): CB 39.930 39.930 39.940 -0.010 RESID 71 (D): H 8.193 8.193 8.821 -0.628 RESID 72 (K): N 117.453 117.453 118.185 -0.732 RESID 72 (K): HA 3.965 3.965 4.151 -0.186 RESID 72 (K): C 175.720 175.720 177.086 -1.366 RESID 72 (K): CA 54.580 54.580 57.020 -2.440 RESID 72 (K): CB 32.880 32.880 32.384 0.496 RESID 72 (K): H 7.737 7.737 8.023 -0.286 RESID 73 (I): N 112.683 112.683 114.416 -1.733 RESID 73 (I): HA 4.490 4.490 4.535 -0.045 RESID 73 (I): C 174.170 174.170 173.847 0.323 RESID 73 (I): CA 58.390 58.390 58.806 -0.416 RESID 73 (I): CB 40.700 40.700 41.258 -0.558 RESID 73 (I): H 6.776 6.776 7.294 -0.518 RESID 74 (N): N 122.212 122.212 119.977 2.235 RESID 74 (N): HA 4.379 4.379 4.578 -0.199 RESID 74 (N): C 176.870 176.870 176.725 0.145 RESID 74 (N): CA 55.140 55.140 53.684 1.456 RESID 74 (N): CB 39.900 39.900 39.317 0.583 RESID 74 (N): H 8.615 8.615 8.768 -0.153 RESID 75 (Q): N 125.170 125.170 124.754 0.416 RESID 75 (Q): HA 4.178 4.178 4.019 0.159 RESID 75 (Q): C 176.850 176.850 177.591 -0.741 RESID 75 (Q): CA 59.660 59.660 59.000 0.660 RESID 75 (Q): CB 29.240 29.240 28.919 0.321 RESID 75 (Q): H 9.034 9.034 8.813 0.221 RESID 76 (L): N 117.920 117.920 118.518 -0.598 RESID 76 (L): HA 3.965 3.965 4.091 -0.126 RESID 76 (L): C 179.680 179.680 178.749 0.931 RESID 76 (L): CA 57.470 57.470 57.237 0.233 RESID 76 (L): CB 40.460 40.460 41.480 -1.020 RESID 76 (L): H 8.090 8.090 8.198 -0.108 RESID 77 (S): N 116.225 116.225 116.017 0.208 RESID 77 (S): HA 3.922 3.922 3.751 0.171 RESID 77 (S): C 172.930 172.930 176.096 -3.166 RESID 77 (S): CA 62.290 62.290 61.675 0.615 RESID 77 (S): CB 62.500 62.500 62.797 -0.297 RESID 77 (S): H 7.510 7.510 7.491 0.019 RESID 78 (V): N 117.910 117.910 117.603 0.307 RESID 78 (V): HA 3.144 3.144 3.780 -0.636 RESID 78 (V): C 177.380 177.380 177.660 -0.280 RESID 78 (V): CA 67.540 67.540 65.907 1.633 RESID 78 (V): CB 31.660 31.660 31.885 -0.225 RESID 78 (V): H 7.315 7.315 7.535 -0.220 RESID 79 (V): N 115.795 115.795 117.589 -1.794 RESID 79 (V): HA 3.296 3.296 3.698 -0.402 RESID 79 (V): C 177.190 177.190 177.578 -0.388 RESID 79 (V): CA 67.010 67.010 65.330 1.680 RESID 79 (V): CB 31.760 31.760 30.442 1.317 RESID 79 (V): H 7.571 7.571 7.966 -0.395 RESID 80 (K): N 119.090 119.090 121.517 -2.427 RESID 80 (K): HA 3.770 3.770 3.873 -0.103 RESID 80 (K): C 180.080 180.080 179.071 1.009 RESID 80 (K): CA 60.410 60.410 59.705 0.705 RESID 80 (K): CB 31.495 31.495 31.798 -0.303 RESID 80 (K): H 7.762 7.762 8.018 -0.256 RESID 81 (Y): N 120.664 120.664 118.117 2.547 RESID 81 (Y): HA 3.760 3.760 4.372 -0.612 RESID 81 (Y): C 178.834 178.834 178.110 0.724 RESID 81 (Y): CA 57.120 57.120 59.843 -2.723 RESID 81 (Y): CB 35.720 35.720 37.532 -1.812 RESID 81 (Y): H 8.320 8.320 7.231 1.089 RESID 82 (L): N 122.470 122.470 120.097 2.373 RESID 82 (L): HA 3.246 3.246 3.778 -0.532 RESID 82 (L): C 178.815 178.815 178.601 0.214 RESID 82 (L): CA 57.860 57.860 57.642 0.218 RESID 82 (L): CB 39.270 39.270 41.008 -1.738 RESID 82 (L): H 7.958 7.958 7.450 0.508 RESID 83 (L): N 119.300 119.300 119.720 -0.420 RESID 83 (L): HA 3.709 3.709 3.821 -0.112 RESID 83 (L): C 177.820 177.820 178.949 -1.129 RESID 83 (L): CA 58.710 58.710 57.999 0.711 RESID 83 (L): CB 39.710 39.710 40.283 -0.573 RESID 83 (L): H 8.892 8.892 8.578 0.314 RESID 84 (A): N 119.895 119.895 121.082 -1.187 RESID 84 (A): HA 4.248 4.248 3.975 0.273 RESID 84 (A): C 180.330 180.330 180.136 0.194 RESID 84 (A): CA 54.730 54.730 55.587 -0.857 RESID 84 (A): CB 18.810 18.810 18.188 0.622 RESID 84 (A): H 8.169 8.169 8.298 -0.129 RESID 85 (S): N 115.940 115.940 115.219 0.721 RESID 85 (S): HA 4.343 4.343 4.353 -0.010 RESID 85 (S): C 173.900 173.900 176.665 -2.765 RESID 85 (S): CA 60.480 60.480 61.737 -1.257 RESID 85 (S): CB 63.200 63.200 63.101 0.099 RESID 85 (S): H 7.820 7.820 7.682 0.138 RESID 86 (L): N 118.282 118.282 122.676 -4.394 RESID 86 (L): HA 4.225 4.225 4.147 0.078 RESID 86 (L): C 178.170 178.170 177.546 0.624 RESID 86 (L): CA 54.610 54.610 56.611 -2.001 RESID 86 (L): CB 42.156 42.156 41.748 0.408 RESID 86 (L): H 7.568 7.568 8.469 -0.901 RESID 87 (K): N 121.521 121.521 118.779 2.742 RESID 87 (K): HA 4.028 4.028 4.068 -0.040 RESID 87 (K): C 176.880 176.880 178.928 -2.048 RESID 87 (K): CA 59.176 59.176 59.206 -0.030 RESID 87 (K): CB 32.259 32.259 31.797 0.461 RESID 87 (K): H 7.125 7.125 8.219 -1.094 RESID 88 (D): N 117.605 117.605 120.638 -3.033 RESID 88 (D): HA 4.668 4.668 4.466 0.202 RESID 88 (D): C 175.600 175.600 177.944 -2.344 RESID 88 (D): CA 54.600 54.600 56.602 -2.002 RESID 88 (D): CB 40.867 40.867 40.497 0.370 RESID 88 (D): H 8.358 8.358 7.904 0.454 RESID 89 (S): N 113.811 113.811 115.743 -1.932 RESID 89 (S): HA 4.237 4.237 4.194 0.043 RESID 89 (S): C 176.040 176.040 174.517 1.523 RESID 89 (S): CA 58.260 58.260 59.762 -1.502 RESID 89 (S): CB 63.831 63.831 63.081 0.750 RESID 89 (S): H 7.561 7.561 7.623 -0.062 RESID 90 (K): N 125.490 125.490 118.429 7.061 RESID 90 (K): HA 4.105 4.105 4.024 0.081 RESID 90 (K): C 175.110 175.110 175.272 -0.162 RESID 90 (K): CA 55.080 55.080 57.602 -2.522 RESID 90 (K): CB 32.142 32.142 30.070 2.072 RESID 90 (K): H 8.723 8.723 7.774 0.949 RESID 91 (D): N 120.393 120.393 119.583 0.810 RESID 91 (D): HA 4.651 4.651 4.495 0.156 RESID 91 (D): C 176.100 176.100 176.595 -0.495 RESID 91 (D): CA 52.200 52.200 52.117 0.083 RESID 91 (D): CB 40.700 40.700 40.496 0.204 RESID 91 (D): H 7.924 7.924 7.836 0.088 RESID 92 (F): N 122.620 122.620 120.295 2.325 RESID 92 (F): HA 4.364 4.364 4.319 0.045 RESID 92 (F): CA 60.200 60.200 59.276 0.924 RESID 92 (F): CB 39.800 39.800 38.325 1.475 RESID 92 (F): H 7.823 7.823 7.589 0.234 RESID 93 (D): N 117.970 117.970 120.879 -2.909 RESID 93 (D): HA 4.471 4.471 4.358 0.113 RESID 93 (D): C 179.160 179.160 178.188 0.972 RESID 93 (D): CA 57.860 57.860 57.524 0.336 RESID 93 (D): CB 40.310 40.310 40.722 -0.412 RESID 93 (D): H 8.309 8.309 7.673 0.636 RESID 94 (E): N 123.150 123.150 119.590 3.560 RESID 94 (E): HA 4.136 4.136 4.048 0.088 RESID 94 (E): C 178.700 178.700 178.825 -0.125 RESID 94 (E): CA 59.340 59.340 59.154 0.186 RESID 94 (E): CB 29.860 29.860 29.278 0.582 RESID 94 (E): H 7.884 7.884 8.517 -0.633 RESID 95 (S): N 115.910 115.910 116.910 -1.000 RESID 95 (S): HA 4.326 4.326 4.096 0.230 RESID 95 (S): C 175.360 175.360 176.667 -1.307 RESID 95 (S): CA 62.500 62.500 62.312 0.188 RESID 95 (S): CB 62.230 62.230 62.840 -0.610 RESID 95 (S): H 8.181 8.181 7.951 0.230 RESID 96 (L): N 119.630 119.630 123.404 -3.774 RESID 96 (L): HA 3.900 3.900 3.733 0.167 RESID 96 (L): C 178.170 178.170 178.276 -0.106 RESID 96 (L): CA 58.330 58.330 58.351 -0.021 RESID 96 (L): CB 41.550 41.550 41.728 -0.178 RESID 96 (L): H 8.238 8.238 8.189 0.049 RESID 97 (K): N 120.131 120.131 118.808 1.323 RESID 97 (K): HA 4.063 4.063 3.895 0.168 RESID 97 (K): C 178.800 178.800 179.233 -0.433 RESID 97 (K): CA 59.460 59.460 60.228 -0.768 RESID 97 (K): CB 31.660 31.660 32.380 -0.720 RESID 97 (K): H 7.585 7.585 7.900 -0.315 RESID 98 (Y): N 117.727 117.727 119.186 -1.459 RESID 98 (Y): HA 4.060 4.060 4.229 -0.169 RESID 98 (Y): C 179.900 179.900 178.419 1.481 RESID 98 (Y): CA 63.130 63.130 61.281 1.849 RESID 98 (Y): CB 39.240 39.240 38.392 0.848 RESID 98 (Y): H 8.034 8.034 8.702 -0.668 RESID 99 (L): N 120.667 120.667 118.264 2.403 RESID 99 (L): HA 3.908 3.908 4.144 -0.236 RESID 99 (L): C 177.440 177.440 178.684 -1.244 RESID 99 (L): CA 58.560 58.560 56.210 2.350 RESID 99 (L): CB 42.040 42.040 40.866 1.174 RESID 99 (L): H 8.224 8.224 8.439 -0.215 RESID 100 (D): N 119.480 119.480 122.254 -2.774 RESID 100 (D): HA 4.330 4.330 4.272 0.058 RESID 100 (D): C 179.770 179.770 177.551 2.219 RESID 100 (D): CA 57.530 57.530 58.222 -0.692 RESID 100 (D): CB 40.844 40.844 40.964 -0.120 RESID 100 (D): H 8.606 8.606 8.364 0.242 RESID 101 (D): N 120.060 120.060 120.242 -0.182 RESID 101 (D): HA 4.365 4.365 4.319 0.046 RESID 101 (D): C 178.410 178.410 178.133 0.277 RESID 101 (D): CA 57.020 57.020 57.264 -0.244 RESID 101 (D): CB 40.340 40.340 40.995 -0.655 RESID 101 (D): H 8.459 8.459 7.881 0.578 RESID 102 (L): N 121.600 121.600 120.727 0.873 RESID 102 (L): HA 3.897 3.897 3.781 0.116 RESID 102 (L): C 178.890 178.890 177.893 0.997 RESID 102 (L): CA 57.238 57.238 57.801 -0.563 RESID 102 (L): CB 39.830 39.830 41.351 -1.521 RESID 102 (L): H 7.698 7.698 8.092 -0.394 RESID 103 (K): N 119.150 119.150 119.472 -0.322 RESID 103 (K): HA 3.601 3.601 3.724 -0.123 RESID 103 (K): C 177.630 177.630 178.383 -0.753 RESID 103 (K): CA 60.630 60.630 59.734 0.896 RESID 103 (K): CB 32.340 32.340 32.202 0.138 RESID 103 (K): H 8.128 8.128 8.127 0.001 RESID 104 (A): N 119.949 119.949 121.460 -1.511 RESID 104 (A): HA 4.211 4.211 3.924 0.287 RESID 104 (A): C 179.710 179.710 179.801 -0.091 RESID 104 (A): CA 55.120 55.120 55.114 0.006 RESID 104 (A): CB 17.844 17.844 18.263 -0.419 RESID 104 (A): H 8.119 8.119 7.822 0.297 RESID 105 (Q): N 119.420 119.420 118.283 1.137 RESID 105 (Q): HA 4.079 4.079 4.050 0.029 RESID 105 (Q): C 179.850 179.850 178.715 1.135 RESID 105 (Q): CA 58.910 58.910 58.580 0.330 RESID 105 (Q): CB 27.850 27.850 28.307 -0.457 RESID 105 (Q): H 8.023 8.023 7.863 0.160 RESID 106 (F): N 119.920 119.920 119.829 0.091 RESID 106 (F): HA 4.340 4.340 4.317 0.023 RESID 106 (F): C 178.010 178.010 178.170 -0.160 RESID 106 (F): CA 57.330 57.330 58.556 -1.226 RESID 106 (F): CB 37.200 37.200 37.909 -0.709 RESID 106 (F): H 8.541 8.541 8.027 0.514 RESID 107 (Q): N 118.943 118.943 119.817 -0.874 RESID 107 (Q): HA 4.094 4.094 3.921 0.173 RESID 107 (Q): C 179.370 179.370 178.248 1.122 RESID 107 (Q): CA 59.270 59.270 59.822 -0.552 RESID 107 (Q): CB 28.490 28.490 28.638 -0.148 RESID 107 (Q): H 8.753 8.753 9.014 -0.261 RESID 108 (E): N 121.230 121.230 120.040 1.190 RESID 108 (E): HA 4.141 4.141 4.184 -0.043 RESID 108 (E): C 179.460 179.460 179.343 0.117 RESID 108 (E): CA 59.100 59.100 58.786 0.314 RESID 108 (E): CB 29.220 29.220 29.653 -0.433 RESID 108 (E): H 8.183 8.183 7.929 0.254 RESID 109 (L): N 120.196 120.196 120.576 -0.380 RESID 109 (L): HA 4.087 4.087 3.926 0.161 RESID 109 (L): C 179.600 179.600 178.889 0.711 RESID 109 (L): CA 58.010 58.010 57.999 0.011 RESID 109 (L): CB 41.660 41.660 41.724 -0.064 RESID 109 (L): H 7.988 7.988 8.317 -0.329 RESID 110 (D): N 119.355 119.355 119.432 -0.077 RESID 110 (D): HA 4.594 4.594 4.292 0.302 RESID 110 (D): C 178.110 178.110 178.146 -0.036 RESID 110 (D): CA 56.360 56.360 57.541 -1.181 RESID 110 (D): CB 40.220 40.220 40.737 -0.517 RESID 110 (D): H 7.962 7.962 8.859 -0.897 RESID 111 (S): N 115.990 115.990 113.686 2.304 RESID 111 (S): HA 4.345 4.345 4.604 -0.259 RESID 111 (S): C 175.640 175.640 175.420 0.220 RESID 111 (S): CA 60.490 60.490 61.009 -0.519 RESID 111 (S): CB 63.225 63.225 63.050 0.175 RESID 111 (S): H 8.067 8.067 7.859 0.208 RESID 112 (K): N 120.764 120.764 121.147 -0.383 RESID 112 (K): HA 4.314 4.314 4.335 -0.021 RESID 112 (K): C 176.940 176.940 178.277 -1.337 RESID 112 (K): CA 56.927 56.927 57.271 -0.344 RESID 112 (K): CB 32.559 32.559 32.726 -0.167 RESID 112 (K): H 7.734 7.734 7.688 0.046 RESID 113 (K): N 119.910 119.910 119.161 0.749 RESID 113 (K): HA 4.247 4.247 4.067 0.180 RESID 113 (K): C 176.870 176.870 177.543 -0.673 RESID 113 (K): CA 57.011 57.011 58.592 -1.581 RESID 113 (K): CB 32.518 32.518 33.244 -0.726 RESID 113 (K): H 7.836 7.836 8.238 -0.402 RESID 114 (Q): N 120.303 120.303 114.845 5.458 RESID 114 (Q): HA 4.289 4.289 4.572 -0.283 RESID 114 (Q): CA 56.330 56.330 54.904 1.426 RESID 114 (Q): CB 29.180 29.180 29.970 -0.790 RESID 114 (Q): H 8.333 8.333 8.187 0.146 RESID 115 (R): N 121.335 121.335 119.379 1.956 RESID 115 (R): HA 4.306 4.306 3.964 0.342 RESID 115 (R): CA 56.610 56.610 56.560 0.050 RESID 115 (R): CB 30.640 30.640 28.434 2.206 RESID 115 (R): H 8.347 8.347 8.702 -0.355 RESID 116 (N): HA 4.785 4.785 4.437 0.348 RESID 116 (N): C 175.130 175.130 175.791 -0.661 RESID 116 (N): CA 53.100 53.100 54.928 -1.827 RESID 116 (N): CB 39.090 39.090 38.608 0.482 RESID 117 (N): N 118.260 118.260 113.311 4.949 RESID 117 (N): HA 4.711 4.711 4.782 -0.071 RESID 117 (N): C 175.610 175.610 174.261 1.349 RESID 117 (N): CA 53.230 53.230 52.389 0.841 RESID 117 (N): CB 38.729 38.729 40.024 -1.295 RESID 117 (N): H 8.428 8.428 7.764 0.664 RESID 118 (G): N 109.052 109.052 108.130 0.922 RESID 118 (G): C 174.210 174.210 175.721 -1.511 RESID 118 (G): CA 45.415 45.415 45.700 -0.285 RESID 118 (G): H 8.486 8.486 8.674 -0.188 RESID 119 (S): N 115.711 115.711 115.333 0.378 RESID 119 (S): HA 4.450 4.450 4.114 0.336 RESID 119 (S): C 174.290 174.290 176.095 -1.805 RESID 119 (S): CA 58.450 58.450 60.465 -2.015 RESID 119 (S): CB 63.940 63.940 63.083 0.857 RESID 119 (S): H 8.027 8.027 8.607 -0.580 RESID 120 (K): N 122.990 122.990 121.835 1.155 RESID 120 (K): HA 4.313 4.313 4.081 0.232 RESID 120 (K): CA 56.070 56.070 58.665 -2.595 RESID 120 (K): CB 32.780 32.780 31.703 1.077 RESID 120 (K): H 8.446 8.446 8.078 0.368 RESID 121 (D): N 121.190 121.190 119.275 1.915 RESID 121 (D): HA 4.594 4.594 4.366 0.228 RESID 121 (D): CA 54.800 54.800 56.035 -1.235 RESID 121 (D): CB 41.770 41.770 41.168 0.602 RESID 121 (D): H 8.194 8.194 8.037 0.157 RESID 122 (H): HA 4.839 4.839 4.185 0.654 RESID 122 (H): C 175.170 175.170 174.228 0.942 RESID 122 (H): CA 56.490 56.490 55.945 0.545 RESID 122 (H): CB 28.010 28.010 26.896 1.114 RESID 123 (G): N 109.174 109.174 108.269 0.905 RESID 123 (G): C 175.700 175.700 173.707 1.993 RESID 123 (G): CA 47.260 47.260 44.075 3.185 RESID 123 (G): H 8.617 8.617 8.094 0.523 RESID 124 (D): N 120.900 120.900 120.010 0.890 RESID 124 (D): HA 4.435 4.435 4.337 0.098 RESID 124 (D): C 176.890 176.890 177.140 -0.250 RESID 124 (D): CA 56.900 56.900 55.928 0.972 RESID 124 (D): CB 40.170 40.170 41.148 -0.978 RESID 124 (D): H 8.704 8.704 8.471 0.233 RESID 125 (G): N 109.476 109.476 112.544 -3.068 RESID 125 (G): C 174.840 174.840 175.488 -0.648 RESID 125 (G): CA 47.150 47.150 45.318 1.832 RESID 125 (G): H 8.436 8.436 8.324 0.112 RESID 126 (I): N 121.826 121.826 122.261 -0.435 RESID 126 (I): HA 3.657 3.657 3.805 -0.148 RESID 126 (I): C 179.600 179.600 177.036 2.564 RESID 126 (I): CA 66.200 66.200 64.017 2.183 RESID 126 (I): CB 38.080 38.080 37.615 0.465 RESID 126 (I): H 8.469 8.469 7.731 0.738 RESID 127 (L): N 119.710 119.710 123.070 -3.360 RESID 127 (L): HA 4.228 4.228 4.246 -0.018 RESID 127 (L): C 180.380 180.380 178.839 1.541 RESID 127 (L): CA 58.290 58.290 58.165 0.125 RESID 127 (L): CB 41.900 41.900 41.115 0.785 RESID 127 (L): H 7.955 7.955 8.413 -0.458 RESID 128 (L): N 119.500 119.500 119.920 -0.420 RESID 128 (L): HA 4.222 4.222 4.128 0.094 RESID 128 (L): C 176.100 176.100 178.502 -2.402 RESID 128 (L): CA 57.840 57.840 57.552 0.288 RESID 128 (L): CB 42.300 42.300 41.807 0.493 RESID 128 (L): H 7.482 7.482 7.731 -0.249 RESID 129 (I): N 121.176 121.176 119.561 1.615 RESID 129 (I): HA 3.440 3.440 3.522 -0.082 RESID 129 (I): C 177.590 177.590 177.821 -0.231 RESID 129 (I): CA 66.530 66.530 65.946 0.584 RESID 129 (I): CB 38.090 38.090 37.353 0.737 RESID 129 (I): H 8.238 8.238 7.657 0.581 RESID 130 (D): N 120.580 120.580 120.961 -0.381 RESID 130 (D): HA 4.561 4.561 4.285 0.276 RESID 130 (D): C 180.380 180.380 178.457 1.923 RESID 130 (D): CA 58.010 58.010 58.210 -0.200 RESID 130 (D): CB 39.800 39.800 40.867 -1.067 RESID 130 (D): H 9.175 9.175 8.653 0.522 RESID 131 (S): N 117.055 117.055 116.265 0.790 RESID 131 (S): HA 4.350 4.350 4.166 0.184 RESID 131 (S): CA 61.610 61.610 61.862 -0.252 RESID 131 (S): CB 62.670 62.670 63.189 -0.519 RESID 131 (S): H 8.147 8.147 7.765 0.382 RESID 132 (E): N 125.100 125.100 122.090 3.010 RESID 132 (E): HA 4.076 4.076 4.130 -0.054 RESID 132 (E): C 178.170 178.170 179.202 -1.032 RESID 132 (E): CA 58.250 58.250 59.105 -0.855 RESID 132 (E): CB 29.240 29.240 29.351 -0.111 RESID 132 (E): H 7.992 7.992 8.283 -0.291 RESID 133 (I): N 126.599 126.599 120.748 5.851 RESID 133 (I): HA 3.418 3.418 3.732 -0.314 RESID 133 (I): C 177.100 177.100 177.995 -0.895 RESID 133 (I): CA 66.950 66.950 63.234 3.716 RESID 133 (I): CB 38.390 38.390 36.515 1.875 RESID 133 (I): H 9.336 9.336 8.485 0.851 RESID 134 (A): N 120.800 120.800 122.687 -1.887 RESID 134 (A): HA 4.192 4.192 4.163 0.029 RESID 134 (A): C 180.640 180.640 179.891 0.749 RESID 134 (A): CA 55.400 55.400 55.593 -0.193 RESID 134 (A): CB 17.460 17.460 18.262 -0.802 RESID 134 (A): H 7.846 7.846 8.545 -0.699 RESID 135 (R): N 118.650 118.650 118.211 0.439 RESID 135 (R): HA 3.970 3.970 3.992 -0.022 RESID 135 (R): C 178.830 178.830 178.887 -0.057 RESID 135 (R): CA 59.460 59.460 59.774 -0.314 RESID 135 (R): CB 31.040 31.040 30.181 0.859 RESID 135 (R): H 7.906 7.906 8.566 -0.660 RESID 136 (T): N 117.218 117.218 117.705 -0.487 RESID 136 (T): HA 3.688 3.688 4.026 -0.338 RESID 136 (T): C 176.190 176.190 176.676 -0.486 RESID 136 (T): CA 67.480 67.480 67.077 0.403 RESID 136 (T): CB 67.920 67.920 68.379 -0.459 RESID 136 (T): H 8.228 8.228 8.258 -0.030 RESID 137 (Y): N 121.070 121.070 121.596 -0.526 RESID 137 (Y): HA 4.060 4.060 4.214 -0.154 RESID 137 (Y): C 178.380 178.380 177.974 0.406 RESID 137 (Y): CA 62.860 62.860 61.805 1.055 RESID 137 (Y): CB 37.870 37.870 37.995 -0.125 RESID 137 (Y): H 8.485 8.485 8.456 0.029 RESID 138 (L): N 119.140 119.140 121.281 -2.141 RESID 138 (L): HA 4.030 4.030 4.082 -0.052 RESID 138 (L): CA 57.520 57.520 57.490 0.030 RESID 138 (L): CB 41.950 41.950 41.794 0.156 RESID 138 (L): H 7.524 7.524 8.328 -0.804 RESID 139 (L): N 119.980 119.980 118.631 1.349 RESID 139 (L): HA 3.967 3.967 3.880 0.087 RESID 139 (L): CA 57.310 57.310 57.373 -0.063 RESID 139 (L): CB 41.490 41.490 41.557 -0.067 RESID 139 (L): H 7.608 7.608 8.135 -0.527 RESID 140 (K): N 118.940 118.940 116.889 2.051 RESID 140 (K): HA 3.691 3.691 3.988 -0.297 RESID 140 (K): CA 58.660 58.660 58.361 0.299 RESID 140 (K): CB 32.590 32.590 32.844 -0.254 RESID 140 (K): H 7.858 7.858 7.779 0.079 RESID 141 (N): N 116.896 116.896 117.883 -0.987 RESID 141 (N): HA 4.551 4.551 4.928 -0.377 RESID 141 (N): CA 54.600 54.600 52.457 2.143 RESID 141 (N): CB 38.550 38.550 39.264 -0.714 RESID 141 (N): H 8.011 8.011 7.770 0.241 RESID 142 (D): N 120.270 120.270 122.300 -2.030 RESID 142 (D): HA 4.562 4.562 4.646 -0.084 RESID 142 (D): CA 55.800 55.800 55.106 0.694 RESID 142 (D): CB 40.920 40.920 41.671 -0.751 RESID 142 (D): H 8.012 8.012 8.249 -0.237 RESID 143 (L): N 120.828 120.828 124.487 -3.659 RESID 143 (L): HA 4.290 4.290 4.470 -0.180 RESID 143 (L): CA 56.490 56.490 56.285 0.205 RESID 143 (L): CB 42.370 42.370 43.907 -1.538 RESID 143 (L): H 7.844 7.844 8.106 -0.262 RESID 144 (V): N 119.340 119.340 116.995 2.345 RESID 144 (V): HA 3.958 3.958 3.753 0.205 RESID 144 (V): CA 63.680 63.680 65.310 -1.630 RESID 144 (V): CB 32.170 32.170 31.251 0.919 RESID 144 (V): H 7.870 7.870 8.166 -0.296 RESID 145 (K): N 119.706 119.706 117.967 1.739 RESID 145 (K): HA 4.219 4.219 4.452 -0.233 RESID 145 (K): CA 57.090 57.090 56.958 0.132 RESID 145 (K): CB 33.040 33.040 33.292 -0.252 RESID 145 (K): H 8.029 8.029 8.630 -0.601 RESID 146 (A): N 123.501 123.501 124.784 -1.283 RESID 146 (A): HA 4.238 4.238 4.043 0.195 RESID 146 (A): CA 53.170 53.170 55.223 -2.053 RESID 146 (A): CB 18.860 18.860 18.226 0.634 RESID 146 (A): H 8.113 8.113 9.368 -1.255 RESID 147 (R): N 119.440 119.440 117.239 2.201 RESID 147 (R): CA 56.950 56.950 58.944 -1.994 RESID 147 (R): CB 31.590 31.590 29.820 1.770 RESID 147 (R): H 8.148 8.148 8.320 -0.172 RESID 148 (D): N 120.550 120.550 119.519 1.031 RESID 148 (D): HA 4.560 4.560 4.485 0.075 RESID 148 (D): CA 54.780 54.780 56.694 -1.914 RESID 148 (D): CB 40.880 40.880 41.128 -0.248 RESID 148 (D): H 8.241 8.241 7.755 0.486 RESID 149 (L): N 121.270 121.270 122.402 -1.132 RESID 149 (L): HA 4.234 4.234 4.141 0.093 RESID 149 (L): CA 55.280 55.280 57.538 -2.258 RESID 149 (L): CB 42.004 42.004 42.005 -0.001 RESID 149 (L): H 7.975 7.975 7.424 0.551 RESID 150 (L): N 119.970 119.970 117.653 2.317 RESID 150 (L): CA 55.500 55.500 56.479 -0.979 RESID 150 (L): CB 42.430 42.430 41.679 0.751 RESID 150 (L): H 7.882 7.882 8.289 -0.407 RESID 151 (D): N 120.490 120.490 117.358 3.132 RESID 151 (D): HA 4.221 4.221 4.439 -0.218 RESID 151 (D): CA 55.020 55.020 56.185 -1.165 RESID 151 (D): CB 41.400 41.400 41.418 -0.018 RESID 151 (D): H 8.125 8.125 7.435 0.690 RESID 152 (D): N 120.280 120.280 120.144 0.136 RESID 152 (D): HA 4.563 4.563 4.817 -0.254 RESID 152 (D): CA 54.500 54.500 53.858 0.641 RESID 152 (D): CB 41.050 41.050 40.864 0.186 RESID 152 (D): H 8.178 8.178 7.771 0.407 RESID 153 (L): N 121.736 121.736 119.911 1.825 RESID 153 (L): HA 4.241 4.241 4.883 -0.642 RESID 153 (L): CA 56.050 56.050 54.313 1.737 RESID 153 (L): CB 42.040 42.040 44.541 -2.501 RESID 153 (L): H 8.126 8.126 7.684 0.442 RESID 155 (K): N 120.974 120.974 119.612 1.362 RESID 155 (K): HA 4.309 4.309 4.424 -0.115 RESID 155 (K): CA 56.100 56.100 55.245 0.855 RESID 155 (K): CB 32.930 32.930 29.852 3.078 RESID 155 (K): H 7.969 7.969 8.126 -0.157 RESID 156 (T): N 114.520 114.520 114.135 0.385 RESID 156 (T): HA 4.290 4.290 4.179 0.111 RESID 156 (T): CA 62.300 62.300 61.043 1.257 RESID 156 (T): CB 69.670 69.670 69.851 -0.181 RESID 156 (T): H 8.076 8.076 7.917 0.159 RESID 157 (L): N 120.050 120.050 122.657 -2.607 RESID 157 (L): HA 4.181 4.181 4.108 0.073 RESID 157 (L): CA 56.820 56.820 58.014 -1.194 RESID 157 (L): CB 43.300 43.300 41.168 2.132 RESID 157 (L): H 8.304 8.304 8.532 -0.228 RESID 158 (D): N 124.410 124.410 118.237 6.173 RESID 158 (D): HA 4.511 4.511 4.436 0.075 RESID 158 (D): CA 54.680 54.680 56.187 -1.507 RESID 158 (D): CB 40.695 40.695 40.778 -0.083 RESID 158 (D): H 7.975 7.975 8.767 -0.792 RESID 159 (K): N 128.070 128.070 116.440 11.630 RESID 159 (K): HA 4.317 4.317 4.539 -0.222 RESID 159 (K): CA 56.140 56.140 55.030 1.110 RESID 159 (K): CB 32.780 32.780 33.294 -0.514 RESID 159 (K): H 7.965 7.965 7.785 0.180 N HA C CA CB H RESID 3 (N): 1.870 0.198 0.436 -0.008 1.545 -0.543 RESID 4 (N): 3.739 0.072 -0.913 1.169 -0.365 0.598 RESID 5 (H): 0.453 0.360 -1.172 -1.686 -0.135 -0.318 RESID 6 (E): 2.481 0.090 -1.026 -0.972 0.163 -0.203 RESID 7 (I): -0.558 0.123 -1.395 -1.036 0.081 0.677 RESID 8 (D): -0.516 -0.102 0.262 -0.574 -0.338 -0.421 RESID 9 (T): -0.335 -0.188 -0.139 -0.547 -0.207 -0.079 RESID 10 (I): 0.868 0.117 2.471 -2.086 0.311 -0.359 RESID 11 (L): -3.099 0.200 -0.156 -0.449 0.690 -0.389 RESID 12 (S): -0.061 -0.236 0.116 -0.414 -0.710 -0.109 RESID 13 (T): -2.522 -0.059 0.509 -0.497 0.172 -0.248 RESID 14 (L): -1.688 0.296 -0.807 -0.230 1.352 -0.871 RESID 15 (R): 0.890 -1.736 -0.409 0.001 -0.619 -0.153 RESID 16 (M): -1.837 -0.271 0.498 -0.073 -0.740 -0.732 RESID 17 (E): -3.379 -0.102 -0.588 -0.269 0.445 -0.580 RESID 18 (A): -0.982 -0.077 0.088 -0.782 1.481 -0.361 RESID 19 (D): 0.966 0.009 ----- 0.110 1.998 0.200 RESID 20 (P): ----- -1.761 0.429 -0.954 -0.106 ----- RESID 21 (S): 1.412 -0.177 0.357 0.996 -0.414 0.689 RESID 22 (L): -1.327 0.271 0.778 -1.806 0.674 0.491 RESID 23 (H): 1.243 -0.088 ----- -0.833 0.418 0.030 RESID 24 (P): ----- -0.026 0.642 0.445 -0.241 ----- RESID 25 (L): -2.632 -0.370 -1.488 -0.212 0.071 -0.613 RESID 26 (F): -3.783 -0.677 0.442 1.589 0.678 -0.298 RESID 27 (E): -1.368 0.004 0.043 -0.698 -0.101 -0.706 RESID 28 (Q): 0.368 -0.601 -1.098 0.162 -2.012 -0.476 RESID 29 (F): -4.562 0.341 0.338 -5.200 -1.530 -0.184 RESID 30 (E): -4.658 -0.154 -0.797 -0.601 0.655 -1.392 RESID 31 (K): -1.015 0.084 -0.432 -0.128 0.728 0.126 RESID 32 (F): -2.579 0.389 0.232 -2.784 -0.068 0.575 RESID 33 (Y): -2.214 -0.142 0.106 0.111 0.044 -0.394 RESID 34 (E): 1.844 -0.170 0.758 0.675 -0.566 -0.207 RESID 35 (E): -1.746 0.059 -1.562 0.435 0.439 -0.035 RESID 36 (K): 0.434 -0.954 -0.308 -0.887 2.379 -0.074 RESID 37 (L): -0.605 0.316 0.245 -1.646 0.758 -0.391 RESID 38 (W): -1.878 0.544 0.751 -0.637 2.039 -0.593 RESID 39 (F): 3.829 0.057 0.816 1.157 0.523 1.331 RESID 40 (Q): 4.316 -0.233 0.165 2.042 -1.431 0.779 RESID 41 (L): -3.316 0.282 0.081 -0.240 0.147 -0.127 RESID 42 (S): 0.018 0.160 -1.006 -1.139 -0.209 0.510 RESID 43 (E): 1.542 0.081 -1.724 0.503 0.296 -0.248 RESID 44 (S): 1.417 0.092 -0.131 1.401 0.032 -0.273 RESID 45 (L): 0.629 0.015 0.272 0.346 -1.418 0.388 RESID 46 (T): 2.391 -0.137 -1.412 0.239 0.534 0.399 RESID 47 (K): -2.739 0.049 0.087 0.031 -0.004 -0.889 RESID 48 (F): -1.697 -0.157 0.063 1.572 1.014 0.272 RESID 49 (F): -2.375 -0.043 -2.469 2.393 -0.276 0.552 RESID 50 (D): -3.215 0.808 0.127 -1.088 0.556 -0.358 RESID 51 (D): 2.520 -0.028 1.519 0.319 0.357 -0.278 RESID 52 (A): 3.464 -0.161 0.458 1.207 -0.215 0.676 RESID 53 (K): -2.709 0.210 1.004 -1.055 0.341 0.852 RESID 54 (S): 4.302 -0.935 -0.288 1.003 0.051 0.685 RESID 55 (T): -2.295 -0.440 ----- 1.747 -0.097 -0.615 RESID 56 (P): ----- 0.088 -1.197 -0.015 0.137 ----- RESID 57 (L): -0.739 0.250 -1.715 -2.414 3.665 0.545 RESID 58 (R): -1.745 -0.449 -1.431 3.842 1.202 -0.706 RESID 59 (L): -2.353 -0.032 0.593 0.768 -0.447 0.465 RESID 60 (R): -0.927 0.191 1.224 0.132 0.901 0.615 RESID 61 (L): 0.919 -0.054 1.763 0.604 0.479 0.700 RESID 62 (Y): 3.181 -0.121 -1.055 0.728 0.013 1.056 RESID 63 (D): -0.198 0.004 1.008 -0.320 0.683 0.808 RESID 64 (N): -1.201 -0.075 -1.008 1.591 0.630 0.626 RESID 65 (F): -3.529 0.406 -2.844 -1.403 0.996 0.146 RESID 66 (V): -2.610 -0.182 -0.727 -1.016 -1.101 -0.101 RESID 67 (S): -4.121 1.183 -0.829 0.191 0.889 0.022 RESID 68 (K): -2.873 0.136 0.621 -1.324 -1.086 -0.145 RESID 69 (F): 0.708 0.307 2.352 1.547 0.535 0.267 RESID 70 (Y): -1.754 -0.316 -3.215 0.042 -0.944 -0.153 RESID 71 (D): -4.097 0.076 1.099 -3.026 -0.010 -0.628 RESID 72 (K): -0.732 -0.186 -1.366 -2.440 0.496 -0.286 RESID 73 (I): -1.733 -0.045 0.323 -0.416 -0.558 -0.518 RESID 74 (N): 2.235 -0.199 0.145 1.456 0.583 -0.153 RESID 75 (Q): 0.416 0.159 -0.741 0.660 0.321 0.221 RESID 76 (L): -0.598 -0.126 0.931 0.233 -1.020 -0.108 RESID 77 (S): 0.208 0.171 -3.166 0.615 -0.297 0.019 RESID 78 (V): 0.307 -0.636 -0.280 1.633 -0.225 -0.220 RESID 79 (V): -1.794 -0.402 -0.388 1.680 1.317 -0.395 RESID 80 (K): -2.427 -0.103 1.009 0.705 -0.303 -0.256 RESID 81 (Y): 2.547 -0.612 0.724 -2.723 -1.812 1.089 RESID 82 (L): 2.373 -0.532 0.214 0.218 -1.738 0.508 RESID 83 (L): -0.420 -0.112 -1.129 0.711 -0.573 0.314 RESID 84 (A): -1.187 0.273 0.194 -0.857 0.622 -0.129 RESID 85 (S): 0.721 -0.010 -2.765 -1.257 0.099 0.138 RESID 86 (L): -4.394 0.078 0.624 -2.001 0.408 -0.901 RESID 87 (K): 2.742 -0.040 -2.048 -0.030 0.461 -1.094 RESID 88 (D): -3.033 0.202 -2.344 -2.002 0.370 0.454 RESID 89 (S): -1.932 0.043 1.523 -1.502 0.750 -0.062 RESID 90 (K): 7.061 0.081 -0.162 -2.522 2.072 0.949 RESID 91 (D): 0.810 0.156 -0.495 0.083 0.204 0.088 RESID 92 (F): 2.325 0.045 ----- 0.924 1.475 0.234 RESID 93 (D): -2.909 0.113 0.972 0.336 -0.412 0.636 RESID 94 (E): 3.560 0.088 -0.125 0.186 0.582 -0.633 RESID 95 (S): -1.000 0.230 -1.307 0.188 -0.610 0.230 RESID 96 (L): -3.774 0.167 -0.106 -0.021 -0.178 0.049 RESID 97 (K): 1.323 0.168 -0.433 -0.768 -0.720 -0.315 RESID 98 (Y): -1.459 -0.169 1.481 1.849 0.848 -0.668 RESID 99 (L): 2.403 -0.236 -1.244 2.350 1.174 -0.215 RESID 100 (D): -2.774 0.058 2.219 -0.692 -0.120 0.242 RESID 101 (D): -0.182 0.046 0.277 -0.244 -0.655 0.578 RESID 102 (L): 0.873 0.116 0.997 -0.563 -1.521 -0.394 RESID 103 (K): -0.322 -0.123 -0.753 0.896 0.138 0.001 RESID 104 (A): -1.511 0.287 -0.091 0.006 -0.419 0.297 RESID 105 (Q): 1.137 0.029 1.135 0.330 -0.457 0.160 RESID 106 (F): 0.091 0.023 -0.160 -1.226 -0.709 0.514 RESID 107 (Q): -0.874 0.173 1.122 -0.552 -0.148 -0.261 RESID 108 (E): 1.190 -0.043 0.117 0.314 -0.433 0.254 RESID 109 (L): -0.380 0.161 0.711 0.011 -0.064 -0.329 RESID 110 (D): -0.077 0.302 -0.036 -1.181 -0.517 -0.897 RESID 111 (S): 2.304 -0.259 0.220 -0.519 0.175 0.208 RESID 112 (K): -0.383 -0.021 -1.337 -0.344 -0.167 0.046 RESID 113 (K): 0.749 0.180 -0.673 -1.581 -0.726 -0.402 RESID 114 (Q): 5.458 -0.283 ----- 1.426 -0.790 0.146 RESID 115 (R): 1.956 0.342 ----- 0.050 2.206 -0.355 RESID 116 (N): ----- 0.348 -0.661 -1.827 0.482 ----- RESID 117 (N): 4.949 -0.071 1.349 0.841 -1.295 0.664 RESID 118 (G): 0.922 ----- -1.511 -0.285 ----- -0.188 RESID 119 (S): 0.378 0.336 -1.805 -2.015 0.857 -0.580 RESID 120 (K): 1.155 0.232 ----- -2.595 1.077 0.368 RESID 121 (D): 1.915 0.228 ----- -1.235 0.602 0.157 RESID 122 (H): ----- 0.654 0.942 0.545 1.114 ----- RESID 123 (G): 0.905 ----- 1.993 3.185 ----- 0.523 RESID 124 (D): 0.890 0.098 -0.250 0.972 -0.978 0.233 RESID 125 (G): -3.068 ----- -0.648 1.832 ----- 0.112 RESID 126 (I): -0.435 -0.148 2.564 2.183 0.465 0.738 RESID 127 (L): -3.360 -0.018 1.541 0.125 0.785 -0.458 RESID 128 (L): -0.420 0.094 -2.402 0.288 0.493 -0.249 RESID 129 (I): 1.615 -0.082 -0.231 0.584 0.737 0.581 RESID 130 (D): -0.381 0.276 1.923 -0.200 -1.067 0.522 RESID 131 (S): 0.790 0.184 ----- -0.252 -0.519 0.382 RESID 132 (E): 3.010 -0.054 -1.032 -0.855 -0.111 -0.291 RESID 133 (I): 5.851 -0.314 -0.895 3.716 1.875 0.851 RESID 134 (A): -1.887 0.029 0.749 -0.193 -0.802 -0.699 RESID 135 (R): 0.439 -0.022 -0.057 -0.314 0.859 -0.660 RESID 136 (T): -0.487 -0.338 -0.486 0.403 -0.459 -0.030 RESID 137 (Y): -0.526 -0.154 0.406 1.055 -0.125 0.029 RESID 138 (L): -2.141 -0.052 ----- 0.030 0.156 -0.804 RESID 139 (L): 1.349 0.087 ----- -0.063 -0.067 -0.527 RESID 140 (K): 2.051 -0.297 ----- 0.299 -0.254 0.079 RESID 141 (N): -0.987 -0.377 ----- 2.143 -0.714 0.241 RESID 142 (D): -2.030 -0.084 ----- 0.694 -0.751 -0.237 RESID 143 (L): -3.659 -0.180 ----- 0.205 -1.538 -0.262 RESID 144 (V): 2.345 0.205 ----- -1.630 0.919 -0.296 RESID 145 (K): 1.739 -0.233 ----- 0.132 -0.252 -0.601 RESID 146 (A): -1.283 0.195 ----- -2.053 0.634 -1.255 RESID 147 (R): 2.201 ----- ----- -1.994 1.770 -0.172 RESID 148 (D): 1.031 0.075 ----- -1.914 -0.248 0.486 RESID 149 (L): -1.132 0.093 ----- -2.258 -0.001 0.551 RESID 150 (L): 2.317 ----- ----- -0.979 0.751 -0.407 RESID 151 (D): 3.132 -0.218 ----- -1.165 -0.018 0.690 RESID 152 (D): 0.136 -0.254 ----- 0.641 0.186 0.407 RESID 153 (L): 1.825 -0.642 ----- 1.737 -2.501 0.442 RESID 155 (K): 1.362 -0.115 ----- 0.855 3.078 -0.157 RESID 156 (T): 0.385 0.111 ----- 1.257 -0.181 0.159 RESID 157 (L): -2.607 0.073 ----- -1.194 2.132 -0.228 RESID 158 (D): 6.173 0.075 ----- -1.507 -0.083 -0.792 RESID 159 (K): 11.630 -0.222 ----- 1.110 -0.514 0.180 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 152 Average Difference: -0.016 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 157 Average Difference: 0.023 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 127 Average Difference: 0.130 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 157 Average Difference: 0.109 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 154 Average Difference: -0.139 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 152 Average Difference: 0.014 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.100 1.760 RESID 2 (F): HA 4.669 4.669 4.440 0.229 RESID 2 (F): C 175.375 175.375 175.138 0.237 RESID 2 (F): CA 57.420 57.420 58.215 -0.795 RESID 2 (F): CB 39.560 39.560 38.739 0.821 RESID 2 (F): H 8.310 8.310 7.864 0.446 RESID 3 (N): N 120.218 120.218 119.251 0.967 RESID 3 (N): HA 4.660 4.660 4.408 0.252 RESID 3 (N): C 174.878 174.878 176.324 -1.446 RESID 3 (N): CA 53.830 53.830 54.486 -0.656 RESID 3 (N): CB 39.494 39.494 39.068 0.426 RESID 3 (N): H 8.600 8.600 7.562 1.038 RESID 4 (N): N 119.180 119.180 123.172 -3.992 RESID 4 (N): HA 4.661 4.661 4.196 0.465 RESID 4 (N): C 175.395 175.395 176.289 -0.894 RESID 4 (N): CA 54.060 54.060 56.474 -2.414 RESID 4 (N): CB 38.590 38.590 36.889 1.700 RESID 4 (N): H 8.509 8.509 9.008 -0.499 RESID 5 (H): N 119.307 119.307 120.549 -1.242 RESID 5 (H): HA 4.605 4.605 4.339 0.266 RESID 5 (H): C 176.254 176.254 177.377 -1.123 RESID 5 (H): CA 57.540 57.540 60.339 -2.799 RESID 5 (H): CB 29.730 29.730 30.162 -0.432 RESID 5 (H): H 8.463 8.463 8.385 0.078 RESID 6 (E): N 121.109 121.109 118.803 2.306 RESID 6 (E): HA 4.203 4.203 4.205 -0.002 RESID 6 (E): C 178.146 178.146 179.285 -1.139 RESID 6 (E): CA 58.250 58.250 58.779 -0.529 RESID 6 (E): CB 29.800 29.800 29.494 0.305 RESID 6 (E): H 8.416 8.416 7.936 0.480 RESID 7 (I): N 119.745 119.745 120.594 -0.849 RESID 7 (I): HA 3.883 3.883 3.735 0.148 RESID 7 (I): C 176.770 176.770 177.978 -1.208 RESID 7 (I): CA 62.600 62.600 64.342 -1.742 RESID 7 (I): CB 37.050 37.050 36.566 0.484 RESID 7 (I): H 8.218 8.218 7.757 0.461 RESID 8 (D): N 120.081 120.081 119.978 0.103 RESID 8 (D): HA 4.333 4.333 4.374 -0.041 RESID 8 (D): C 178.870 178.870 178.462 0.408 RESID 8 (D): CA 57.170 57.170 57.816 -0.646 RESID 8 (D): CB 40.700 40.700 41.018 -0.318 RESID 8 (D): H 8.415 8.415 8.482 -0.067 RESID 9 (T): N 115.764 115.764 116.471 -0.707 RESID 9 (T): HA 4.035 4.035 4.014 0.021 RESID 9 (T): C 176.620 176.620 176.779 -0.159 RESID 9 (T): CA 65.760 65.760 66.646 -0.886 RESID 9 (T): CB 68.760 68.760 68.737 0.023 RESID 9 (T): H 8.026 8.026 7.502 0.524 RESID 10 (I): N 123.792 123.792 122.825 0.967 RESID 10 (I): HA 3.836 3.836 3.664 0.172 RESID 10 (I): C 179.750 179.750 177.389 2.361 RESID 10 (I): CA 63.730 63.730 65.874 -2.143 RESID 10 (I): CB 38.240 38.240 38.111 0.129 RESID 10 (I): H 7.977 7.977 8.568 -0.591 RESID 11 (L): N 117.855 117.855 120.098 -2.243 RESID 11 (L): HA 3.979 3.979 3.815 0.164 RESID 11 (L): C 178.950 178.950 178.384 0.566 RESID 11 (L): CA 57.840 57.840 57.609 0.231 RESID 11 (L): CB 41.360 41.360 41.693 -0.333 RESID 11 (L): H 8.301 8.301 8.308 -0.007 RESID 12 (S): N 114.650 114.650 115.712 -1.062 RESID 12 (S): HA 3.935 3.935 4.091 -0.156 RESID 12 (S): C 176.870 176.870 176.292 0.578 RESID 12 (S): CA 62.000 62.000 62.337 -0.337 RESID 12 (S): CB 62.290 62.290 62.729 -0.439 RESID 12 (S): H 8.304 8.304 8.444 -0.140 RESID 13 (T): N 117.362 117.362 120.332 -2.970 RESID 13 (T): HA 3.907 3.907 3.995 -0.088 RESID 13 (T): C 176.600 176.600 176.034 0.566 RESID 13 (T): CA 66.290 66.290 66.607 -0.317 RESID 13 (T): CB 68.950 68.950 68.393 0.557 RESID 13 (T): H 7.881 7.881 8.090 -0.209 RESID 14 (L): N 120.121 120.121 122.253 -2.132 RESID 14 (L): HA 4.216 4.216 3.747 0.469 RESID 14 (L): C 177.610 177.610 178.498 -0.888 RESID 14 (L): CA 57.620 57.620 58.936 -1.316 RESID 14 (L): CB 41.830 41.830 40.991 0.839 RESID 14 (L): H 7.537 7.537 8.382 -0.845 RESID 15 (R): N 119.710 119.710 117.051 2.659 RESID 15 (R): HA 2.303 2.303 3.908 -1.605 RESID 15 (R): C 177.650 177.650 178.153 -0.503 RESID 15 (R): CA 59.050 59.050 59.238 -0.188 RESID 15 (R): CB 29.780 29.780 30.294 -0.514 RESID 15 (R): H 8.026 8.026 7.715 0.311 RESID 16 (M): N 113.235 113.235 115.399 -2.164 RESID 16 (M): HA 4.083 4.083 4.291 -0.208 RESID 16 (M): C 177.880 177.880 177.698 0.182 RESID 16 (M): CA 57.670 57.670 58.017 -0.347 RESID 16 (M): CB 32.250 32.250 32.831 -0.581 RESID 16 (M): H 7.189 7.189 7.834 -0.645 RESID 17 (E): N 116.908 116.908 118.747 -1.839 RESID 17 (E): HA 4.289 4.289 4.273 0.016 RESID 17 (E): C 176.330 176.330 176.953 -0.623 RESID 17 (E): CA 56.400 56.400 57.267 -0.867 RESID 17 (E): CB 31.660 31.660 30.397 1.263 RESID 17 (E): H 7.148 7.148 8.084 -0.936 RESID 18 (A): N 122.694 122.694 121.396 1.298 RESID 18 (A): HA 4.318 4.318 4.194 0.124 RESID 18 (A): C 176.850 176.850 177.253 -0.403 RESID 18 (A): CA 51.490 51.490 52.009 -0.519 RESID 18 (A): CB 21.132 21.132 19.945 1.187 RESID 18 (A): H 7.531 7.531 7.800 -0.269 RESID 19 (D): N 123.564 123.564 121.813 1.751 RESID 19 (D): HA 4.662 4.662 4.726 -0.064 RESID 19 (D): CA 53.170 53.170 52.737 0.433 RESID 19 (D): CB 43.650 43.650 42.464 1.187 RESID 19 (D): H 8.728 8.728 8.125 0.603 RESID 20 (P): HA 2.507 2.507 3.137 -0.630 RESID 20 (P): C 178.873 178.873 178.249 0.624 RESID 20 (P): CA 64.314 64.314 64.843 -0.529 RESID 20 (P): CB 31.850 31.850 31.659 0.191 RESID 21 (S): N 115.315 115.315 114.718 0.597 RESID 21 (S): HA 4.132 4.132 4.142 -0.010 RESID 21 (S): C 176.140 176.140 175.616 0.524 RESID 21 (S): CA 61.561 61.561 61.350 0.211 RESID 21 (S): CB 62.602 62.602 62.958 -0.356 RESID 21 (S): H 8.673 8.673 8.641 0.032 RESID 22 (L): N 118.660 118.660 118.713 -0.053 RESID 22 (L): HA 4.592 4.592 4.131 0.461 RESID 22 (L): C 178.530 178.530 177.556 0.974 RESID 22 (L): CA 54.410 54.410 55.318 -0.908 RESID 22 (L): CB 42.960 42.960 41.654 1.306 RESID 22 (L): H 8.408 8.408 7.778 0.630 RESID 23 (H): N 121.418 121.418 118.895 2.523 RESID 23 (H): HA 4.571 4.571 4.300 0.271 RESID 23 (H): CA 61.010 61.010 60.986 0.024 RESID 23 (H): CB 28.960 28.960 27.792 1.168 RESID 23 (H): H 7.945 7.945 7.650 0.295 RESID 24 (P): HA 4.360 4.360 4.182 0.178 RESID 24 (P): C 179.200 179.200 178.202 0.998 RESID 24 (P): CA 66.250 66.250 65.769 0.481 RESID 24 (P): CB 31.370 31.370 31.252 0.118 RESID 25 (L): N 114.512 114.512 118.274 -3.762 RESID 25 (L): HA 3.683 3.683 3.999 -0.316 RESID 25 (L): C 177.400 177.400 178.765 -1.365 RESID 25 (L): CA 57.151 57.151 57.735 -0.584 RESID 25 (L): CB 40.740 40.740 40.770 -0.030 RESID 25 (L): H 7.201 7.201 7.515 -0.314 RESID 26 (F): N 115.083 115.083 116.896 -1.813 RESID 26 (F): HA 3.379 3.379 3.789 -0.410 RESID 26 (F): C 178.470 178.470 178.135 0.335 RESID 26 (F): CA 62.290 62.290 60.081 2.209 RESID 26 (F): CB 38.503 38.503 37.412 1.091 RESID 26 (F): H 7.249 7.249 7.175 0.074 RESID 27 (E): N 119.115 119.115 118.991 0.124 RESID 27 (E): HA 4.000 4.000 4.046 -0.046 RESID 27 (E): C 179.180 179.180 179.345 -0.165 RESID 27 (E): CA 59.310 59.310 59.535 -0.225 RESID 27 (E): CB 29.160 29.160 28.478 0.682 RESID 27 (E): H 7.303 7.303 7.935 -0.632 RESID 28 (Q): N 119.304 119.304 119.594 -0.290 RESID 28 (Q): HA 3.273 3.273 3.854 -0.581 RESID 28 (Q): C 177.270 177.270 178.742 -1.472 RESID 28 (Q): CA 58.750 58.750 58.648 0.102 RESID 28 (Q): CB 26.840 26.840 28.777 -1.937 RESID 28 (Q): H 7.099 7.099 7.740 -0.641 RESID 29 (F): N 117.236 117.236 119.754 -2.518 RESID 29 (F): HA 4.515 4.515 4.368 0.147 RESID 29 (F): C 177.500 177.500 178.060 -0.560 RESID 29 (F): CA 56.550 56.550 61.143 -4.593 RESID 29 (F): CB 37.650 37.650 38.530 -0.880 RESID 29 (F): H 8.522 8.522 8.489 0.033 RESID 30 (E): N 115.350 115.350 119.933 -4.583 RESID 30 (E): HA 3.832 3.832 4.039 -0.207 RESID 30 (E): C 177.860 177.860 178.841 -0.981 RESID 30 (E): CA 59.610 59.610 60.130 -0.520 RESID 30 (E): CB 30.210 30.210 29.569 0.641 RESID 30 (E): H 7.331 7.331 8.634 -1.303 RESID 31 (K): N 118.781 118.781 119.502 -0.721 RESID 31 (K): HA 4.066 4.066 3.987 0.079 RESID 31 (K): C 178.590 178.590 178.837 -0.247 RESID 31 (K): CA 58.790 58.790 59.460 -0.670 RESID 31 (K): CB 32.670 32.670 32.095 0.575 RESID 31 (K): H 7.571 7.571 7.735 -0.164 RESID 32 (F): N 115.669 115.669 117.594 -1.925 RESID 32 (F): HA 4.549 4.549 4.250 0.299 RESID 32 (F): C 178.050 178.050 178.139 -0.089 RESID 32 (F): CA 58.010 58.010 59.904 -1.894 RESID 32 (F): CB 38.170 38.170 38.112 0.058 RESID 32 (F): H 8.930 8.930 8.109 0.821 RESID 33 (Y): N 118.327 118.327 120.666 -2.339 RESID 33 (Y): HA 3.809 3.809 4.174 -0.365 RESID 33 (Y): C 178.300 178.300 178.294 0.006 RESID 33 (Y): CA 61.920 61.920 62.239 -0.319 RESID 33 (Y): CB 38.700 38.700 38.697 0.004 RESID 33 (Y): H 8.079 8.079 8.863 -0.784 RESID 34 (E): N 121.381 121.381 119.328 2.053 RESID 34 (E): HA 3.822 3.822 4.262 -0.440 RESID 34 (E): C 178.400 178.400 178.365 0.035 RESID 34 (E): CA 59.640 59.640 58.876 0.764 RESID 34 (E): CB 29.035 29.035 29.818 -0.783 RESID 34 (E): H 8.034 8.034 7.957 0.077 RESID 35 (E): N 114.457 114.457 117.418 -2.961 RESID 35 (E): HA 4.099 4.099 4.250 -0.151 RESID 35 (E): C 174.250 174.250 175.673 -1.423 RESID 35 (E): CA 56.050 56.050 56.124 -0.074 RESID 35 (E): CB 30.290 30.290 29.544 0.746 RESID 35 (E): H 7.775 7.775 8.034 -0.259 RESID 36 (K): N 116.469 116.469 115.956 0.513 RESID 36 (K): HA 1.932 1.932 2.656 -0.724 RESID 36 (K): C 174.800 174.800 175.094 -0.294 RESID 36 (K): CA 55.810 55.810 56.739 -0.929 RESID 36 (K): CB 32.640 32.640 30.544 2.096 RESID 36 (K): H 7.211 7.211 7.627 -0.416 RESID 37 (L): N 120.632 120.632 121.309 -0.677 RESID 37 (L): HA 4.378 4.378 4.198 0.180 RESID 37 (L): C 177.040 177.040 176.700 0.340 RESID 37 (L): CA 51.720 51.720 53.067 -1.347 RESID 37 (L): CB 39.610 39.610 38.855 0.755 RESID 37 (L): H 7.888 7.888 8.330 -0.442 RESID 38 (W): N 120.793 120.793 122.306 -1.513 RESID 38 (W): HA 4.300 4.300 3.563 0.737 RESID 38 (W): C 178.610 178.610 177.848 0.762 RESID 38 (W): CA 59.180 59.180 59.497 -0.317 RESID 38 (W): CB 30.350 30.350 28.177 2.173 RESID 38 (W): H 6.682 6.682 6.854 -0.172 RESID 39 (F): N 120.261 120.261 116.039 4.222 RESID 39 (F): HA 4.346 4.346 4.145 0.201 RESID 39 (F): C 178.660 178.660 178.032 0.628 RESID 39 (F): CA 61.920 61.920 61.672 0.248 RESID 39 (F): CB 38.090 38.090 37.594 0.496 RESID 39 (F): H 8.994 8.994 7.655 1.339 RESID 40 (Q): N 122.518 122.518 118.349 4.169 RESID 40 (Q): HA 3.660 3.660 3.961 -0.301 RESID 40 (Q): C 178.620 178.620 178.459 0.161 RESID 40 (Q): CA 59.880 59.880 58.347 1.533 RESID 40 (Q): CB 25.511 25.511 27.764 -2.253 RESID 40 (Q): H 8.455 8.455 7.664 0.791 RESID 41 (L): N 119.549 119.549 122.636 -3.087 RESID 41 (L): HA 4.354 4.354 4.172 0.182 RESID 41 (L): C 178.570 178.570 178.235 0.335 RESID 41 (L): CA 58.200 58.200 58.112 0.088 RESID 41 (L): CB 41.620 41.620 41.753 -0.133 RESID 41 (L): H 8.560 8.560 8.623 -0.063 RESID 42 (S): N 115.395 115.395 115.410 -0.015 RESID 42 (S): HA 4.554 4.554 4.261 0.293 RESID 42 (S): C 176.160 176.160 176.943 -0.783 RESID 42 (S): CA 61.680 61.680 62.595 -0.915 RESID 42 (S): CB 62.800 62.800 62.752 0.048 RESID 42 (S): H 8.538 8.538 8.238 0.300 RESID 43 (E): N 124.101 124.101 122.122 1.979 RESID 43 (E): HA 4.152 4.152 4.076 0.076 RESID 43 (E): C 177.360 177.360 179.026 -1.666 RESID 43 (E): CA 60.190 60.190 59.188 1.002 RESID 43 (E): CB 29.750 29.750 29.028 0.722 RESID 43 (E): H 7.823 7.823 8.136 -0.313 RESID 44 (S): N 118.030 118.030 117.138 0.892 RESID 44 (S): HA 4.373 4.373 4.320 0.053 RESID 44 (S): C 176.600 176.600 176.624 -0.024 RESID 44 (S): CA 63.680 63.680 62.222 1.458 RESID 44 (S): CB 63.200 63.200 62.935 0.265 RESID 44 (S): H 8.275 8.275 8.558 -0.283 RESID 45 (L): N 122.600 122.600 121.718 0.882 RESID 45 (L): HA 4.005 4.005 4.122 -0.117 RESID 45 (L): C 178.640 178.640 179.074 -0.434 RESID 45 (L): CA 58.240 58.240 57.995 0.246 RESID 45 (L): CB 40.420 40.420 40.443 -0.023 RESID 45 (L): H 8.931 8.931 8.429 0.502 RESID 46 (T): N 119.400 119.400 115.829 3.571 RESID 46 (T): HA 4.269 4.269 4.245 0.024 RESID 46 (T): C 175.550 175.550 176.667 -1.117 RESID 46 (T): CA 67.630 67.630 67.258 0.372 RESID 46 (T): CB 69.180 69.180 68.766 0.414 RESID 46 (T): H 8.965 8.965 8.332 0.633 RESID 47 (K): N 119.092 119.092 122.127 -3.035 RESID 47 (K): HA 4.148 4.148 4.158 -0.010 RESID 47 (K): C 179.140 179.140 178.771 0.369 RESID 47 (K): CA 59.600 59.600 59.376 0.224 RESID 47 (K): CB 32.380 32.380 32.459 -0.079 RESID 47 (K): H 7.570 7.570 8.301 -0.731 RESID 48 (F): N 118.804 118.804 119.419 -0.615 RESID 48 (F): HA 3.895 3.895 4.322 -0.427 RESID 48 (F): C 177.500 177.500 176.961 0.539 RESID 48 (F): CA 62.250 62.250 58.197 4.053 RESID 48 (F): CB 40.060 40.060 39.471 0.589 RESID 48 (F): H 8.078 8.078 8.301 -0.223 RESID 49 (F): N 118.774 118.774 120.311 -1.537 RESID 49 (F): HA 3.800 3.800 4.071 -0.271 RESID 49 (F): C 174.500 174.500 176.720 -2.220 RESID 49 (F): CA 63.160 63.160 60.475 2.685 RESID 49 (F): CB 38.850 38.850 39.417 -0.567 RESID 49 (F): H 9.302 9.302 8.507 0.795 RESID 50 (D): N 115.369 115.369 118.369 -3.000 RESID 50 (D): HA 4.754 4.754 4.397 0.356 RESID 50 (D): C 176.390 176.390 175.801 0.589 RESID 50 (D): CA 54.540 54.540 55.267 -0.727 RESID 50 (D): CB 41.590 41.590 41.498 0.092 RESID 50 (D): H 7.704 7.704 7.793 -0.089 RESID 51 (D): N 122.112 122.112 117.302 4.810 RESID 51 (D): HA 4.495 4.495 4.790 -0.295 RESID 51 (D): C 178.340 178.340 174.141 4.199 RESID 51 (D): CA 54.170 54.170 52.980 1.190 RESID 51 (D): CB 42.800 42.800 44.393 -1.593 RESID 51 (D): H 7.152 7.152 7.638 -0.486 RESID 52 (A): N 132.490 132.490 122.210 10.280 RESID 52 (A): HA 3.983 3.983 4.674 -0.691 RESID 52 (A): C 180.230 180.230 178.833 1.397 RESID 52 (A): CA 55.320 55.320 52.116 3.204 RESID 52 (A): CB 18.849 18.849 19.581 -0.732 RESID 52 (A): H 9.237 9.237 8.569 0.668 RESID 53 (K): N 115.706 115.706 120.642 -4.936 RESID 53 (K): HA 4.198 4.198 4.118 0.080 RESID 53 (K): C 178.610 178.610 176.760 1.850 RESID 53 (K): CA 57.516 57.516 58.616 -1.100 RESID 53 (K): CB 32.541 32.541 32.564 -0.023 RESID 53 (K): H 9.529 9.529 8.252 1.277 RESID 54 (S): N 113.307 113.307 111.193 2.114 RESID 54 (S): HA 3.820 3.820 4.898 -1.078 RESID 54 (S): C 175.130 175.130 174.251 0.879 RESID 54 (S): CA 58.380 58.380 57.853 0.527 RESID 54 (S): CB 63.740 63.740 63.309 0.431 RESID 54 (S): H 8.475 8.475 8.208 0.267 RESID 55 (T): N 117.143 117.143 120.442 -3.299 RESID 55 (T): HA 3.570 3.570 3.988 -0.418 RESID 55 (T): CA 70.110 70.110 68.391 1.719 RESID 55 (T): CB 66.730 66.730 66.707 0.023 RESID 55 (T): H 7.345 7.345 8.255 -0.910 RESID 56 (P): HA 4.685 4.685 4.238 0.447 RESID 56 (P): C 177.270 177.270 178.773 -1.503 RESID 56 (P): CA 65.560 65.560 65.912 -0.352 RESID 56 (P): CB 31.554 31.554 31.331 0.223 RESID 57 (L): N 116.602 116.602 118.251 -1.649 RESID 57 (L): HA 4.528 4.528 4.025 0.503 RESID 57 (L): C 176.870 176.870 178.774 -1.904 RESID 57 (L): CA 54.527 54.527 57.692 -3.165 RESID 57 (L): CB 44.870 44.870 41.239 3.631 RESID 57 (L): H 8.410 8.410 8.571 -0.161 RESID 58 (R): N 117.730 117.730 118.577 -0.847 RESID 58 (R): HA 3.816 3.816 4.239 -0.423 RESID 58 (R): C 176.710 176.710 178.911 -2.201 RESID 58 (R): CA 62.480 62.480 59.302 3.178 RESID 58 (R): CB 30.985 30.985 29.953 1.032 RESID 58 (R): H 7.307 7.307 8.174 -0.867 RESID 59 (L): N 119.360 119.360 120.830 -1.470 RESID 59 (L): HA 4.217 4.217 4.228 -0.011 RESID 59 (L): C 178.830 178.830 178.739 0.091 RESID 59 (L): CA 58.230 58.230 58.355 -0.124 RESID 59 (L): CB 41.360 41.360 41.884 -0.524 RESID 59 (L): H 8.927 8.927 8.124 0.803 RESID 60 (R): N 117.051 117.051 119.133 -2.082 RESID 60 (R): HA 4.271 4.271 4.033 0.238 RESID 60 (R): C 179.900 179.900 178.868 1.032 RESID 60 (R): CA 59.480 59.480 59.364 0.116 RESID 60 (R): CB 30.650 30.650 29.775 0.875 RESID 60 (R): H 8.298 8.298 7.616 0.682 RESID 61 (L): N 121.560 121.560 120.396 1.164 RESID 61 (L): HA 3.980 3.980 4.008 -0.028 RESID 61 (L): C 180.120 180.120 178.615 1.505 RESID 61 (L): CA 58.330 58.330 58.026 0.304 RESID 61 (L): CB 41.640 41.640 41.221 0.419 RESID 61 (L): H 8.416 8.416 8.235 0.181 RESID 62 (Y): N 123.523 123.523 120.841 2.682 RESID 62 (Y): HA 3.949 3.949 4.037 -0.088 RESID 62 (Y): C 176.620 176.620 177.675 -1.055 RESID 62 (Y): CA 62.940 62.940 62.164 0.776 RESID 62 (Y): CB 38.540 38.540 38.316 0.224 RESID 62 (Y): H 9.475 9.475 8.670 0.805 RESID 63 (D): N 118.115 118.115 116.659 1.456 RESID 63 (D): HA 4.371 4.371 3.973 0.398 RESID 63 (D): C 178.850 178.850 178.587 0.263 RESID 63 (D): CA 57.250 57.250 56.536 0.714 RESID 63 (D): CB 41.830 41.830 41.134 0.696 RESID 63 (D): H 9.316 9.316 8.527 0.789 RESID 64 (N): N 112.269 112.269 115.436 -3.167 RESID 64 (N): HA 4.740 4.740 4.741 -0.001 RESID 64 (N): C 173.600 173.600 174.675 -1.075 RESID 64 (N): CA 54.390 54.390 53.614 0.776 RESID 64 (N): CB 40.582 40.582 41.494 -0.912 RESID 64 (N): H 8.247 8.247 8.120 0.127 RESID 65 (F): N 117.496 117.496 119.071 -1.575 RESID 65 (F): HA 4.951 4.951 4.746 0.205 RESID 65 (F): C 173.620 173.620 175.749 -2.129 RESID 65 (F): CA 58.411 58.411 59.548 -1.137 RESID 65 (F): CB 41.930 41.930 41.758 0.172 RESID 65 (F): H 7.862 7.862 7.938 -0.076 RESID 66 (V): N 117.620 117.620 121.500 -3.880 RESID 66 (V): HA 2.413 2.413 2.333 0.080 RESID 66 (V): C 176.390 176.390 177.122 -0.732 RESID 66 (V): CA 65.490 65.490 66.447 -0.957 RESID 66 (V): CB 30.340 30.340 31.377 -1.037 RESID 66 (V): H 7.831 7.831 8.806 -0.975 RESID 67 (S): N 110.222 110.222 114.808 -4.586 RESID 67 (S): HA 3.415 3.415 3.815 -0.400 RESID 67 (S): C 174.940 174.940 175.606 -0.666 RESID 67 (S): CA 60.310 60.310 60.505 -0.195 RESID 67 (S): CB 62.740 62.740 62.371 0.369 RESID 67 (S): H 7.379 7.379 7.653 -0.274 RESID 68 (K): N 118.440 118.440 119.020 -0.580 RESID 68 (K): HA 4.138 4.138 4.175 -0.037 RESID 68 (K): C 177.590 177.590 176.833 0.757 RESID 68 (K): CA 56.777 56.777 56.313 0.464 RESID 68 (K): CB 31.650 31.650 32.850 -1.200 RESID 68 (K): H 7.125 7.125 7.630 -0.505 RESID 69 (F): N 113.589 113.589 112.541 1.048 RESID 69 (F): HA 4.838 4.838 4.620 0.218 RESID 69 (F): C 175.910 175.910 175.878 0.032 RESID 69 (F): CA 56.180 56.180 55.734 0.445 RESID 69 (F): CB 37.750 37.750 38.320 -0.570 RESID 69 (F): H 7.276 7.276 7.257 0.019 RESID 70 (Y): N 120.233 120.233 121.709 -1.476 RESID 70 (Y): HA 3.890 3.890 4.056 -0.166 RESID 70 (Y): C 173.710 173.710 176.736 -3.026 RESID 70 (Y): CA 60.020 60.020 61.425 -1.405 RESID 70 (Y): CB 37.590 37.590 36.972 0.618 RESID 70 (Y): H 7.055 7.055 8.107 -1.052 RESID 71 (D): N 115.241 115.241 116.750 -1.509 RESID 71 (D): HA 4.046 4.046 4.363 -0.317 RESID 71 (D): C 176.500 176.500 176.590 -0.090 RESID 71 (D): CA 53.490 53.490 55.388 -1.898 RESID 71 (D): CB 39.930 39.930 39.382 0.548 RESID 71 (D): H 8.193 8.193 7.798 0.395 RESID 72 (K): N 117.453 117.453 118.163 -0.710 RESID 72 (K): HA 3.965 3.965 4.369 -0.404 RESID 72 (K): C 175.720 175.720 176.290 -0.570 RESID 72 (K): CA 54.580 54.580 55.958 -1.378 RESID 72 (K): CB 32.880 32.880 33.083 -0.203 RESID 72 (K): H 7.737 7.737 7.975 -0.238 RESID 73 (I): N 112.683 112.683 114.706 -2.023 RESID 73 (I): HA 4.490 4.490 4.566 -0.076 RESID 73 (I): C 174.170 174.170 174.330 -0.160 RESID 73 (I): CA 58.390 58.390 59.031 -0.641 RESID 73 (I): CB 40.700 40.700 40.724 -0.024 RESID 73 (I): H 6.776 6.776 7.512 -0.736 RESID 74 (N): N 122.212 122.212 119.739 2.473 RESID 74 (N): HA 4.379 4.379 4.623 -0.244 RESID 74 (N): C 176.870 176.870 176.716 0.154 RESID 74 (N): CA 55.140 55.140 53.211 1.929 RESID 74 (N): CB 39.900 39.900 39.271 0.629 RESID 74 (N): H 8.615 8.615 8.760 -0.145 RESID 75 (Q): N 125.170 125.170 123.990 1.180 RESID 75 (Q): HA 4.178 4.178 3.847 0.331 RESID 75 (Q): C 176.850 176.850 177.667 -0.817 RESID 75 (Q): CA 59.660 59.660 58.776 0.884 RESID 75 (Q): CB 29.240 29.240 28.305 0.935 RESID 75 (Q): H 9.034 9.034 8.634 0.400 RESID 76 (L): N 117.920 117.920 118.802 -0.882 RESID 76 (L): HA 3.965 3.965 3.989 -0.024 RESID 76 (L): C 179.680 179.680 178.757 0.923 RESID 76 (L): CA 57.470 57.470 57.411 0.059 RESID 76 (L): CB 40.460 40.460 41.425 -0.965 RESID 76 (L): H 8.090 8.090 7.955 0.135 RESID 77 (S): N 116.225 116.225 115.743 0.482 RESID 77 (S): HA 3.922 3.922 3.714 0.208 RESID 77 (S): C 172.930 172.930 176.175 -3.245 RESID 77 (S): CA 62.290 62.290 61.680 0.610 RESID 77 (S): CB 62.500 62.500 62.741 -0.241 RESID 77 (S): H 7.510 7.510 7.492 0.018 RESID 78 (V): N 117.910 117.910 117.746 0.164 RESID 78 (V): HA 3.144 3.144 3.702 -0.558 RESID 78 (V): C 177.380 177.380 177.397 -0.017 RESID 78 (V): CA 67.540 67.540 65.885 1.655 RESID 78 (V): CB 31.660 31.660 31.846 -0.186 RESID 78 (V): H 7.315 7.315 7.449 -0.134 RESID 79 (V): N 115.795 115.795 117.285 -1.490 RESID 79 (V): HA 3.296 3.296 3.651 -0.355 RESID 79 (V): C 177.190 177.190 177.317 -0.127 RESID 79 (V): CA 67.010 67.010 65.758 1.252 RESID 79 (V): CB 31.760 31.760 31.003 0.757 RESID 79 (V): H 7.571 7.571 7.564 0.007 RESID 80 (K): N 119.090 119.090 121.480 -2.390 RESID 80 (K): HA 3.770 3.770 3.754 0.016 RESID 80 (K): C 180.080 180.080 178.905 1.175 RESID 80 (K): CA 60.410 60.410 59.611 0.799 RESID 80 (K): CB 31.495 31.495 31.471 0.024 RESID 80 (K): H 7.762 7.762 7.891 -0.129 RESID 81 (Y): N 120.664 120.664 117.567 3.097 RESID 81 (Y): HA 3.760 3.760 4.383 -0.623 RESID 81 (Y): C 178.834 178.834 178.287 0.547 RESID 81 (Y): CA 57.120 57.120 59.091 -1.971 RESID 81 (Y): CB 35.720 35.720 37.462 -1.742 RESID 81 (Y): H 8.320 8.320 7.172 1.148 RESID 82 (L): N 122.470 122.470 122.459 0.011 RESID 82 (L): HA 3.246 3.246 3.955 -0.709 RESID 82 (L): C 178.815 178.815 178.661 0.154 RESID 82 (L): CA 57.860 57.860 57.544 0.316 RESID 82 (L): CB 39.270 39.270 41.348 -2.078 RESID 82 (L): H 7.958 7.958 7.656 0.302 RESID 83 (L): N 119.300 119.300 119.347 -0.047 RESID 83 (L): HA 3.709 3.709 3.739 -0.030 RESID 83 (L): C 177.820 177.820 178.859 -1.039 RESID 83 (L): CA 58.710 58.710 58.453 0.257 RESID 83 (L): CB 39.710 39.710 41.349 -1.639 RESID 83 (L): H 8.892 8.892 8.574 0.318 RESID 84 (A): N 119.895 119.895 120.427 -0.532 RESID 84 (A): HA 4.248 4.248 3.968 0.280 RESID 84 (A): C 180.330 180.330 179.808 0.522 RESID 84 (A): CA 54.730 54.730 55.558 -0.828 RESID 84 (A): CB 18.810 18.810 18.307 0.503 RESID 84 (A): H 8.169 8.169 8.242 -0.073 RESID 85 (S): N 115.940 115.940 115.158 0.782 RESID 85 (S): HA 4.343 4.343 4.221 0.122 RESID 85 (S): C 173.900 173.900 176.698 -2.798 RESID 85 (S): CA 60.480 60.480 61.511 -1.031 RESID 85 (S): CB 63.200 63.200 63.220 -0.020 RESID 85 (S): H 7.820 7.820 7.747 0.073 RESID 86 (L): N 118.282 118.282 124.138 -5.856 RESID 86 (L): HA 4.225 4.225 4.109 0.116 RESID 86 (L): C 178.170 178.170 177.312 0.858 RESID 86 (L): CA 54.610 54.610 56.761 -2.151 RESID 86 (L): CB 42.156 42.156 41.587 0.569 RESID 86 (L): H 7.568 7.568 8.487 -0.919 RESID 87 (K): N 121.521 121.521 118.331 3.190 RESID 87 (K): HA 4.028 4.028 3.961 0.067 RESID 87 (K): C 176.880 176.880 178.758 -1.878 RESID 87 (K): CA 59.176 59.176 58.815 0.361 RESID 87 (K): CB 32.259 32.259 31.828 0.431 RESID 87 (K): H 7.125 7.125 7.865 -0.740 RESID 88 (D): N 117.605 117.605 119.972 -2.367 RESID 88 (D): HA 4.668 4.668 4.519 0.149 RESID 88 (D): C 175.600 175.600 177.732 -2.132 RESID 88 (D): CA 54.600 54.600 55.944 -1.343 RESID 88 (D): CB 40.867 40.867 40.214 0.653 RESID 88 (D): H 8.358 8.358 8.264 0.094 RESID 89 (S): N 113.811 113.811 116.202 -2.391 RESID 89 (S): HA 4.237 4.237 4.265 -0.028 RESID 89 (S): C 176.040 176.040 173.955 2.085 RESID 89 (S): CA 58.260 58.260 59.282 -1.022 RESID 89 (S): CB 63.831 63.831 62.780 1.051 RESID 89 (S): H 7.561 7.561 7.436 0.125 RESID 90 (K): N 125.490 125.490 117.977 7.513 RESID 90 (K): HA 4.105 4.105 3.532 0.573 RESID 90 (K): C 175.110 175.110 174.732 0.378 RESID 90 (K): CA 55.080 55.080 57.397 -2.317 RESID 90 (K): CB 32.142 32.142 29.935 2.207 RESID 90 (K): H 8.723 8.723 7.569 1.154 RESID 91 (D): N 120.393 120.393 117.623 2.770 RESID 91 (D): HA 4.651 4.651 4.545 0.106 RESID 91 (D): C 176.100 176.100 175.180 0.920 RESID 91 (D): CA 52.200 52.200 52.258 -0.058 RESID 91 (D): CB 40.700 40.700 43.102 -2.401 RESID 91 (D): H 7.924 7.924 7.581 0.343 RESID 92 (F): N 122.620 122.620 119.208 3.412 RESID 92 (F): HA 4.364 4.364 4.725 -0.361 RESID 92 (F): CA 60.200 60.200 57.679 2.521 RESID 92 (F): CB 39.800 39.800 40.578 -0.778 RESID 92 (F): H 7.823 7.823 8.555 -0.732 RESID 93 (D): N 117.970 117.970 121.467 -3.497 RESID 93 (D): HA 4.471 4.471 4.852 -0.381 RESID 93 (D): C 179.160 179.160 177.396 1.764 RESID 93 (D): CA 57.860 57.860 56.291 1.569 RESID 93 (D): CB 40.310 40.310 42.522 -2.212 RESID 93 (D): H 8.309 8.309 9.129 -0.820 RESID 94 (E): N 123.150 123.150 121.441 1.709 RESID 94 (E): HA 4.136 4.136 4.088 0.048 RESID 94 (E): C 178.700 178.700 178.663 0.037 RESID 94 (E): CA 59.340 59.340 59.796 -0.456 RESID 94 (E): CB 29.860 29.860 29.677 0.183 RESID 94 (E): H 7.884 7.884 9.098 -1.214 RESID 95 (S): N 115.910 115.910 115.835 0.075 RESID 95 (S): HA 4.326 4.326 3.959 0.367 RESID 95 (S): C 175.360 175.360 176.392 -1.032 RESID 95 (S): CA 62.500 62.500 61.443 1.058 RESID 95 (S): CB 62.230 62.230 62.926 -0.696 RESID 95 (S): H 8.181 8.181 7.820 0.361 RESID 96 (L): N 119.630 119.630 121.675 -2.045 RESID 96 (L): HA 3.900 3.900 4.187 -0.287 RESID 96 (L): C 178.170 178.170 178.264 -0.094 RESID 96 (L): CA 58.330 58.330 58.037 0.293 RESID 96 (L): CB 41.550 41.550 41.867 -0.317 RESID 96 (L): H 8.238 8.238 7.582 0.656 RESID 97 (K): N 120.131 120.131 120.808 -0.677 RESID 97 (K): HA 4.063 4.063 3.959 0.104 RESID 97 (K): C 178.800 178.800 179.431 -0.631 RESID 97 (K): CA 59.460 59.460 60.076 -0.616 RESID 97 (K): CB 31.660 31.660 32.370 -0.710 RESID 97 (K): H 7.585 7.585 7.855 -0.270 RESID 98 (Y): N 117.727 117.727 118.565 -0.838 RESID 98 (Y): HA 4.060 4.060 4.265 -0.205 RESID 98 (Y): C 179.900 179.900 178.272 1.628 RESID 98 (Y): CA 63.130 63.130 61.575 1.555 RESID 98 (Y): CB 39.240 39.240 38.101 1.139 RESID 98 (Y): H 8.034 8.034 8.931 -0.897 RESID 99 (L): N 120.667 120.667 120.513 0.154 RESID 99 (L): HA 3.908 3.908 3.894 0.014 RESID 99 (L): C 177.440 177.440 178.805 -1.365 RESID 99 (L): CA 58.560 58.560 58.603 -0.043 RESID 99 (L): CB 42.040 42.040 41.744 0.296 RESID 99 (L): H 8.224 8.224 7.707 0.517 RESID 100 (D): N 119.480 119.480 119.384 0.096 RESID 100 (D): HA 4.330 4.330 4.338 -0.008 RESID 100 (D): C 179.770 179.770 178.112 1.658 RESID 100 (D): CA 57.530 57.530 57.890 -0.360 RESID 100 (D): CB 40.844 40.844 40.835 0.009 RESID 100 (D): H 8.606 8.606 8.685 -0.079 RESID 101 (D): N 120.060 120.060 120.564 -0.504 RESID 101 (D): HA 4.365 4.365 4.383 -0.018 RESID 101 (D): C 178.410 178.410 178.442 -0.032 RESID 101 (D): CA 57.020 57.020 57.087 -0.068 RESID 101 (D): CB 40.340 40.340 41.096 -0.756 RESID 101 (D): H 8.459 8.459 8.186 0.273 RESID 102 (L): N 121.600 121.600 121.209 0.391 RESID 102 (L): HA 3.897 3.897 3.893 0.004 RESID 102 (L): C 178.890 178.890 178.267 0.623 RESID 102 (L): CA 57.238 57.238 57.954 -0.716 RESID 102 (L): CB 39.830 39.830 41.549 -1.719 RESID 102 (L): H 7.698 7.698 8.204 -0.506 RESID 103 (K): N 119.150 119.150 119.700 -0.550 RESID 103 (K): HA 3.601 3.601 4.090 -0.489 RESID 103 (K): C 177.630 177.630 178.619 -0.989 RESID 103 (K): CA 60.630 60.630 59.824 0.806 RESID 103 (K): CB 32.340 32.340 32.345 -0.005 RESID 103 (K): H 8.128 8.128 8.405 -0.277 RESID 104 (A): N 119.949 119.949 122.146 -2.197 RESID 104 (A): HA 4.211 4.211 4.280 -0.069 RESID 104 (A): C 179.710 179.710 180.127 -0.417 RESID 104 (A): CA 55.120 55.120 54.826 0.294 RESID 104 (A): CB 17.844 17.844 18.196 -0.352 RESID 104 (A): H 8.119 8.119 8.169 -0.050 RESID 105 (Q): N 119.420 119.420 118.268 1.152 RESID 105 (Q): HA 4.079 4.079 4.030 0.049 RESID 105 (Q): C 179.850 179.850 178.582 1.268 RESID 105 (Q): CA 58.910 58.910 58.748 0.162 RESID 105 (Q): CB 27.850 27.850 28.151 -0.301 RESID 105 (Q): H 8.023 8.023 7.743 0.280 RESID 106 (F): N 119.920 119.920 119.779 0.141 RESID 106 (F): HA 4.340 4.340 4.577 -0.237 RESID 106 (F): C 178.010 178.010 178.731 -0.721 RESID 106 (F): CA 57.330 57.330 60.886 -3.556 RESID 106 (F): CB 37.200 37.200 38.334 -1.134 RESID 106 (F): H 8.541 8.541 7.811 0.730 RESID 107 (Q): N 118.943 118.943 118.791 0.152 RESID 107 (Q): HA 4.094 4.094 3.981 0.113 RESID 107 (Q): C 179.370 179.370 178.627 0.743 RESID 107 (Q): CA 59.270 59.270 59.770 -0.500 RESID 107 (Q): CB 28.490 28.490 28.422 0.068 RESID 107 (Q): H 8.753 8.753 8.808 -0.055 RESID 108 (E): N 121.230 121.230 120.483 0.747 RESID 108 (E): HA 4.141 4.141 4.192 -0.051 RESID 108 (E): C 179.460 179.460 179.179 0.281 RESID 108 (E): CA 59.100 59.100 59.005 0.094 RESID 108 (E): CB 29.220 29.220 29.435 -0.215 RESID 108 (E): H 8.183 8.183 7.987 0.196 RESID 109 (L): N 120.196 120.196 121.080 -0.884 RESID 109 (L): HA 4.087 4.087 3.912 0.175 RESID 109 (L): C 179.600 179.600 178.919 0.681 RESID 109 (L): CA 58.010 58.010 58.303 -0.293 RESID 109 (L): CB 41.660 41.660 41.770 -0.110 RESID 109 (L): H 7.988 7.988 8.454 -0.466 RESID 110 (D): N 119.355 119.355 118.859 0.496 RESID 110 (D): HA 4.594 4.594 4.417 0.177 RESID 110 (D): C 178.110 178.110 178.359 -0.249 RESID 110 (D): CA 56.360 56.360 57.438 -1.078 RESID 110 (D): CB 40.220 40.220 40.854 -0.634 RESID 110 (D): H 7.962 7.962 8.823 -0.861 RESID 111 (S): N 115.990 115.990 115.923 0.067 RESID 111 (S): HA 4.345 4.345 4.299 0.046 RESID 111 (S): C 175.640 175.640 176.183 -0.543 RESID 111 (S): CA 60.490 60.490 61.533 -1.043 RESID 111 (S): CB 63.225 63.225 63.166 0.059 RESID 111 (S): H 8.067 8.067 7.962 0.105 RESID 112 (K): N 120.764 120.764 120.516 0.248 RESID 112 (K): HA 4.314 4.314 4.053 0.261 RESID 112 (K): C 176.940 176.940 178.618 -1.678 RESID 112 (K): CA 56.927 56.927 58.715 -1.788 RESID 112 (K): CB 32.559 32.559 32.355 0.204 RESID 112 (K): H 7.734 7.734 8.194 -0.459 RESID 113 (K): N 119.910 119.910 117.591 2.319 RESID 113 (K): HA 4.247 4.247 4.118 0.129 RESID 113 (K): C 176.870 176.870 177.849 -0.979 RESID 113 (K): CA 57.011 57.011 58.273 -1.262 RESID 113 (K): CB 32.518 32.518 32.890 -0.372 RESID 113 (K): H 7.836 7.836 8.071 -0.235 RESID 114 (Q): N 120.303 120.303 115.838 4.465 RESID 114 (Q): HA 4.289 4.289 4.389 -0.100 RESID 114 (Q): CA 56.330 56.330 55.340 0.990 RESID 114 (Q): CB 29.180 29.180 29.202 -0.022 RESID 114 (Q): H 8.333 8.333 7.857 0.476 RESID 115 (R): N 121.335 121.335 120.387 0.948 RESID 115 (R): HA 4.306 4.306 4.106 0.200 RESID 115 (R): CA 56.610 56.610 56.160 0.450 RESID 115 (R): CB 30.640 30.640 28.297 2.342 RESID 115 (R): H 8.347 8.347 8.446 -0.099 RESID 116 (N): HA 4.785 4.785 4.629 0.156 RESID 116 (N): C 175.130 175.130 175.307 -0.177 RESID 116 (N): CA 53.100 53.100 52.413 0.687 RESID 116 (N): CB 39.090 39.090 37.575 1.515 RESID 117 (N): N 118.260 118.260 119.184 -0.924 RESID 117 (N): HA 4.711 4.711 4.450 0.261 RESID 117 (N): C 175.610 175.610 175.265 0.345 RESID 117 (N): CA 53.230 53.230 53.656 -0.426 RESID 117 (N): CB 38.729 38.729 37.882 0.847 RESID 117 (N): H 8.428 8.428 8.291 0.137 RESID 118 (G): N 109.052 109.052 107.217 1.835 RESID 118 (G): C 174.210 174.210 173.924 0.286 RESID 118 (G): CA 45.415 45.415 44.994 0.421 RESID 118 (G): H 8.486 8.486 8.349 0.137 RESID 119 (S): N 115.711 115.711 118.855 -3.144 RESID 119 (S): HA 4.450 4.450 4.420 0.030 RESID 119 (S): C 174.290 174.290 173.675 0.615 RESID 119 (S): CA 58.450 58.450 59.915 -1.465 RESID 119 (S): CB 63.940 63.940 63.826 0.114 RESID 119 (S): H 8.027 8.027 8.268 -0.241 RESID 120 (K): N 122.990 122.990 123.340 -0.350 RESID 120 (K): HA 4.313 4.313 4.464 -0.151 RESID 120 (K): CA 56.070 56.070 56.258 -0.188 RESID 120 (K): CB 32.780 32.780 36.077 -3.297 RESID 120 (K): H 8.446 8.446 8.304 0.142 RESID 121 (D): N 121.190 121.190 122.302 -1.112 RESID 121 (D): HA 4.594 4.594 4.713 -0.119 RESID 121 (D): CA 54.800 54.800 55.539 -0.739 RESID 121 (D): CB 41.770 41.770 42.781 -1.011 RESID 121 (D): H 8.194 8.194 9.318 -1.124 RESID 122 (H): HA 4.839 4.839 4.676 0.163 RESID 122 (H): C 175.170 175.170 175.491 -0.321 RESID 122 (H): CA 56.490 56.490 54.699 1.791 RESID 122 (H): CB 28.010 28.010 28.896 -0.886 RESID 123 (G): N 109.174 109.174 107.130 2.044 RESID 123 (G): C 175.700 175.700 174.147 1.553 RESID 123 (G): CA 47.260 47.260 45.003 2.257 RESID 123 (G): H 8.617 8.617 7.672 0.945 RESID 124 (D): N 120.900 120.900 122.507 -1.607 RESID 124 (D): HA 4.435 4.435 4.316 0.119 RESID 124 (D): C 176.890 176.890 178.197 -1.307 RESID 124 (D): CA 56.900 56.900 57.203 -0.303 RESID 124 (D): CB 40.170 40.170 40.818 -0.648 RESID 124 (D): H 8.704 8.704 7.696 1.008 RESID 125 (G): N 109.476 109.476 106.938 2.538 RESID 125 (G): C 174.840 174.840 176.075 -1.235 RESID 125 (G): CA 47.150 47.150 46.313 0.837 RESID 125 (G): H 8.436 8.436 7.712 0.724 RESID 126 (I): N 121.826 121.826 120.036 1.790 RESID 126 (I): HA 3.657 3.657 3.806 -0.149 RESID 126 (I): C 179.600 179.600 177.286 2.314 RESID 126 (I): CA 66.200 66.200 64.005 2.195 RESID 126 (I): CB 38.080 38.080 37.401 0.680 RESID 126 (I): H 8.469 8.469 7.826 0.643 RESID 127 (L): N 119.710 119.710 121.225 -1.515 RESID 127 (L): HA 4.228 4.228 3.981 0.247 RESID 127 (L): C 180.380 180.380 178.960 1.420 RESID 127 (L): CA 58.290 58.290 58.074 0.216 RESID 127 (L): CB 41.900 41.900 41.233 0.667 RESID 127 (L): H 7.955 7.955 8.020 -0.065 RESID 128 (L): N 119.500 119.500 120.589 -1.089 RESID 128 (L): HA 4.222 4.222 4.018 0.204 RESID 128 (L): C 176.100 176.100 178.885 -2.785 RESID 128 (L): CA 57.840 57.840 58.059 -0.219 RESID 128 (L): CB 42.300 42.300 41.223 1.077 RESID 128 (L): H 7.482 7.482 7.555 -0.073 RESID 129 (I): N 121.176 121.176 119.647 1.529 RESID 129 (I): HA 3.440 3.440 3.550 -0.110 RESID 129 (I): C 177.590 177.590 177.753 -0.163 RESID 129 (I): CA 66.530 66.530 65.908 0.622 RESID 129 (I): CB 38.090 38.090 37.518 0.572 RESID 129 (I): H 8.238 8.238 7.795 0.443 RESID 130 (D): N 120.580 120.580 120.740 -0.160 RESID 130 (D): HA 4.561 4.561 4.322 0.239 RESID 130 (D): C 180.380 180.380 178.397 1.983 RESID 130 (D): CA 58.010 58.010 57.836 0.174 RESID 130 (D): CB 39.800 39.800 40.779 -0.979 RESID 130 (D): H 9.175 9.175 8.722 0.453 RESID 131 (S): N 117.055 117.055 116.019 1.036 RESID 131 (S): HA 4.350 4.350 4.152 0.198 RESID 131 (S): CA 61.610 61.610 62.194 -0.584 RESID 131 (S): CB 62.670 62.670 63.041 -0.371 RESID 131 (S): H 8.147 8.147 7.894 0.253 RESID 132 (E): N 125.100 125.100 122.906 2.194 RESID 132 (E): HA 4.076 4.076 4.121 -0.045 RESID 132 (E): C 178.170 178.170 178.830 -0.660 RESID 132 (E): CA 58.250 58.250 58.920 -0.670 RESID 132 (E): CB 29.240 29.240 29.219 0.021 RESID 132 (E): H 7.992 7.992 8.169 -0.177 RESID 133 (I): N 126.599 126.599 120.807 5.792 RESID 133 (I): HA 3.418 3.418 3.626 -0.208 RESID 133 (I): C 177.100 177.100 177.854 -0.754 RESID 133 (I): CA 66.950 66.950 65.769 1.181 RESID 133 (I): CB 38.390 38.390 37.751 0.639 RESID 133 (I): H 9.336 9.336 8.316 1.020 RESID 134 (A): N 120.800 120.800 121.697 -0.897 RESID 134 (A): HA 4.192 4.192 4.026 0.166 RESID 134 (A): C 180.640 180.640 179.467 1.173 RESID 134 (A): CA 55.400 55.400 55.454 -0.054 RESID 134 (A): CB 17.460 17.460 18.032 -0.572 RESID 134 (A): H 7.846 7.846 8.481 -0.635 RESID 135 (R): N 118.650 118.650 118.683 -0.033 RESID 135 (R): HA 3.970 3.970 4.051 -0.081 RESID 135 (R): C 178.830 178.830 178.586 0.244 RESID 135 (R): CA 59.460 59.460 59.151 0.309 RESID 135 (R): CB 31.040 31.040 29.617 1.423 RESID 135 (R): H 7.906 7.906 8.494 -0.588 RESID 136 (T): N 117.218 117.218 116.489 0.729 RESID 136 (T): HA 3.688 3.688 4.072 -0.384 RESID 136 (T): C 176.190 176.190 176.730 -0.540 RESID 136 (T): CA 67.480 67.480 67.112 0.368 RESID 136 (T): CB 67.920 67.920 68.584 -0.664 RESID 136 (T): H 8.228 8.228 8.108 0.120 RESID 137 (Y): N 121.070 121.070 123.660 -2.590 RESID 137 (Y): HA 4.060 4.060 4.136 -0.076 RESID 137 (Y): C 178.380 178.380 177.678 0.702 RESID 137 (Y): CA 62.860 62.860 61.780 1.080 RESID 137 (Y): CB 37.870 37.870 38.458 -0.588 RESID 137 (Y): H 8.485 8.485 8.547 -0.062 RESID 138 (L): N 119.140 119.140 120.143 -1.003 RESID 138 (L): HA 4.030 4.030 4.051 -0.021 RESID 138 (L): CA 57.520 57.520 57.345 0.175 RESID 138 (L): CB 41.950 41.950 41.719 0.231 RESID 138 (L): H 7.524 7.524 8.539 -1.015 RESID 139 (L): N 119.980 119.980 118.470 1.510 RESID 139 (L): HA 3.967 3.967 4.020 -0.053 RESID 139 (L): CA 57.310 57.310 57.393 -0.083 RESID 139 (L): CB 41.490 41.490 42.020 -0.530 RESID 139 (L): H 7.608 7.608 8.234 -0.626 RESID 140 (K): N 118.940 118.940 115.151 3.789 RESID 140 (K): HA 3.691 3.691 4.111 -0.420 RESID 140 (K): CA 58.660 58.660 56.604 2.056 RESID 140 (K): CB 32.590 32.590 32.244 0.346 RESID 140 (K): H 7.858 7.858 7.753 0.105 RESID 141 (N): N 116.896 116.896 118.455 -1.559 RESID 141 (N): HA 4.551 4.551 4.462 0.089 RESID 141 (N): CA 54.600 54.600 53.518 1.082 RESID 141 (N): CB 38.550 38.550 39.353 -0.803 RESID 141 (N): H 8.011 8.011 7.402 0.609 RESID 142 (D): N 120.270 120.270 120.545 -0.275 RESID 142 (D): HA 4.562 4.562 4.365 0.197 RESID 142 (D): CA 55.800 55.800 55.994 -0.194 RESID 142 (D): CB 40.920 40.920 41.182 -0.262 RESID 142 (D): H 8.012 8.012 8.544 -0.532 RESID 143 (L): N 120.828 120.828 118.975 1.853 RESID 143 (L): HA 4.290 4.290 4.538 -0.248 RESID 143 (L): CA 56.490 56.490 54.532 1.958 RESID 143 (L): CB 42.370 42.370 44.414 -2.044 RESID 143 (L): H 7.844 7.844 7.336 0.508 RESID 144 (V): N 119.340 119.340 120.514 -1.174 RESID 144 (V): HA 3.958 3.958 4.337 -0.379 RESID 144 (V): CA 63.680 63.680 61.577 2.103 RESID 144 (V): CB 32.170 32.170 32.351 -0.181 RESID 144 (V): H 7.870 7.870 8.321 -0.451 RESID 145 (K): N 119.706 119.706 119.118 0.588 RESID 145 (K): HA 4.219 4.219 3.903 0.316 RESID 145 (K): CA 57.090 57.090 56.492 0.598 RESID 145 (K): CB 33.040 33.040 31.754 1.286 RESID 145 (K): H 8.029 8.029 8.222 -0.193 RESID 146 (A): N 123.501 123.501 124.509 -1.008 RESID 146 (A): HA 4.238 4.238 4.233 0.005 RESID 146 (A): CA 53.170 53.170 52.119 1.051 RESID 146 (A): CB 18.860 18.860 17.481 1.379 RESID 146 (A): H 8.113 8.113 8.472 -0.359 RESID 147 (R): N 119.440 119.440 121.670 -2.230 RESID 147 (R): CA 56.950 56.950 57.532 -0.582 RESID 147 (R): CB 31.590 31.590 29.742 1.847 RESID 147 (R): H 8.148 8.148 8.039 0.109 RESID 148 (D): N 120.550 120.550 119.429 1.121 RESID 148 (D): HA 4.560 4.560 4.525 0.035 RESID 148 (D): CA 54.780 54.780 55.439 -0.659 RESID 148 (D): CB 40.880 40.880 41.099 -0.219 RESID 148 (D): H 8.241 8.241 8.191 0.050 RESID 149 (L): N 121.270 121.270 119.033 2.237 RESID 149 (L): HA 4.234 4.234 4.565 -0.331 RESID 149 (L): CA 55.280 55.280 53.273 2.007 RESID 149 (L): CB 42.004 42.004 44.258 -2.254 RESID 149 (L): H 7.975 7.975 7.712 0.263 RESID 150 (L): N 119.970 119.970 120.318 -0.348 RESID 150 (L): CA 55.500 55.500 55.608 -0.108 RESID 150 (L): CB 42.430 42.430 43.075 -0.645 RESID 150 (L): H 7.882 7.882 8.180 -0.298 RESID 151 (D): N 120.490 120.490 125.113 -4.623 RESID 151 (D): HA 4.221 4.221 4.333 -0.112 RESID 151 (D): CA 55.020 55.020 56.509 -1.489 RESID 151 (D): CB 41.400 41.400 41.054 0.346 RESID 151 (D): H 8.125 8.125 8.652 -0.527 RESID 152 (D): N 120.280 120.280 117.376 2.904 RESID 152 (D): HA 4.563 4.563 4.678 -0.115 RESID 152 (D): CA 54.500 54.500 52.704 1.796 RESID 152 (D): CB 41.050 41.050 40.208 0.842 RESID 152 (D): H 8.178 8.178 7.915 0.263 RESID 153 (L): N 121.736 121.736 121.944 -0.208 RESID 153 (L): HA 4.241 4.241 4.228 0.013 RESID 153 (L): CA 56.050 56.050 55.914 0.136 RESID 153 (L): CB 42.040 42.040 42.639 -0.599 RESID 153 (L): H 8.126 8.126 7.558 0.568 RESID 155 (K): N 120.974 120.974 120.249 0.725 RESID 155 (K): HA 4.309 4.309 4.449 -0.140 RESID 155 (K): CA 56.100 56.100 55.398 0.702 RESID 155 (K): CB 32.930 32.930 33.874 -0.944 RESID 155 (K): H 7.969 7.969 8.066 -0.097 RESID 156 (T): N 114.520 114.520 114.293 0.227 RESID 156 (T): HA 4.290 4.290 4.152 0.138 RESID 156 (T): CA 62.300 62.300 64.198 -1.898 RESID 156 (T): CB 69.670 69.670 69.129 0.541 RESID 156 (T): H 8.076 8.076 8.029 0.047 RESID 157 (L): N 120.050 120.050 120.983 -0.933 RESID 157 (L): HA 4.181 4.181 4.498 -0.317 RESID 157 (L): CA 56.820 56.820 55.157 1.663 RESID 157 (L): CB 43.300 43.300 44.511 -1.211 RESID 157 (L): H 8.304 8.304 7.405 0.899 RESID 158 (D): N 124.410 124.410 122.357 2.053 RESID 158 (D): HA 4.511 4.511 4.836 -0.325 RESID 158 (D): CA 54.680 54.680 53.102 1.578 RESID 158 (D): CB 40.695 40.695 43.218 -2.523 RESID 158 (D): H 7.975 7.975 8.124 -0.149 RESID 159 (K): N 128.070 128.070 120.404 7.666 RESID 159 (K): HA 4.317 4.317 4.282 0.035 RESID 159 (K): CA 56.140 56.140 57.160 -1.020 RESID 159 (K): CB 32.780 32.780 32.012 0.768 RESID 159 (K): H 7.965 7.965 8.514 -0.549 N HA C CA CB H RESID 3 (N): 0.967 0.252 -1.446 -0.656 0.426 1.038 RESID 4 (N): -3.992 0.465 -0.894 -2.414 1.700 -0.499 RESID 5 (H): -1.242 0.266 -1.123 -2.799 -0.432 0.078 RESID 6 (E): 2.306 -0.002 -1.139 -0.529 0.305 0.480 RESID 7 (I): -0.849 0.148 -1.208 -1.742 0.484 0.461 RESID 8 (D): 0.103 -0.041 0.408 -0.646 -0.318 -0.067 RESID 9 (T): -0.707 0.021 -0.159 -0.886 0.023 0.524 RESID 10 (I): 0.967 0.172 2.361 -2.143 0.129 -0.591 RESID 11 (L): -2.243 0.164 0.566 0.231 -0.333 -0.007 RESID 12 (S): -1.062 -0.156 0.578 -0.337 -0.439 -0.140 RESID 13 (T): -2.970 -0.088 0.566 -0.317 0.557 -0.209 RESID 14 (L): -2.132 0.469 -0.888 -1.316 0.839 -0.845 RESID 15 (R): 2.659 -1.605 -0.503 -0.188 -0.514 0.311 RESID 16 (M): -2.164 -0.208 0.182 -0.347 -0.581 -0.645 RESID 17 (E): -1.839 0.016 -0.623 -0.867 1.263 -0.936 RESID 18 (A): 1.298 0.124 -0.403 -0.519 1.187 -0.269 RESID 19 (D): 1.751 -0.064 ----- 0.433 1.187 0.603 RESID 20 (P): ----- -0.630 0.624 -0.529 0.191 ----- RESID 21 (S): 0.597 -0.010 0.524 0.211 -0.356 0.032 RESID 22 (L): -0.053 0.461 0.974 -0.908 1.306 0.630 RESID 23 (H): 2.523 0.271 ----- 0.024 1.168 0.295 RESID 24 (P): ----- 0.178 0.998 0.481 0.118 ----- RESID 25 (L): -3.762 -0.316 -1.365 -0.584 -0.030 -0.314 RESID 26 (F): -1.813 -0.410 0.335 2.209 1.091 0.074 RESID 27 (E): 0.124 -0.046 -0.165 -0.225 0.682 -0.632 RESID 28 (Q): -0.290 -0.581 -1.472 0.102 -1.937 -0.641 RESID 29 (F): -2.518 0.147 -0.560 -4.593 -0.880 0.033 RESID 30 (E): -4.583 -0.207 -0.981 -0.520 0.641 -1.303 RESID 31 (K): -0.721 0.079 -0.247 -0.670 0.575 -0.164 RESID 32 (F): -1.925 0.299 -0.089 -1.894 0.058 0.821 RESID 33 (Y): -2.339 -0.365 0.006 -0.319 0.004 -0.784 RESID 34 (E): 2.053 -0.440 0.035 0.764 -0.783 0.077 RESID 35 (E): -2.961 -0.151 -1.423 -0.074 0.746 -0.259 RESID 36 (K): 0.513 -0.724 -0.294 -0.929 2.096 -0.416 RESID 37 (L): -0.677 0.180 0.340 -1.347 0.755 -0.442 RESID 38 (W): -1.513 0.737 0.762 -0.317 2.173 -0.172 RESID 39 (F): 4.222 0.201 0.628 0.248 0.496 1.339 RESID 40 (Q): 4.169 -0.301 0.161 1.533 -2.253 0.791 RESID 41 (L): -3.087 0.182 0.335 0.088 -0.133 -0.063 RESID 42 (S): -0.015 0.293 -0.783 -0.915 0.048 0.300 RESID 43 (E): 1.979 0.076 -1.666 1.002 0.722 -0.313 RESID 44 (S): 0.892 0.053 -0.024 1.458 0.265 -0.283 RESID 45 (L): 0.882 -0.117 -0.434 0.246 -0.023 0.502 RESID 46 (T): 3.571 0.024 -1.117 0.372 0.414 0.633 RESID 47 (K): -3.035 -0.010 0.369 0.224 -0.079 -0.731 RESID 48 (F): -0.615 -0.427 0.539 4.053 0.589 -0.223 RESID 49 (F): -1.537 -0.271 -2.220 2.685 -0.567 0.795 RESID 50 (D): -3.000 0.356 0.589 -0.727 0.092 -0.089 RESID 51 (D): 4.810 -0.295 4.199 1.190 -1.593 -0.486 RESID 52 (A): 10.280 -0.691 1.397 3.204 -0.732 0.668 RESID 53 (K): -4.936 0.080 1.850 -1.100 -0.023 1.277 RESID 54 (S): 2.114 -1.078 0.879 0.527 0.431 0.267 RESID 55 (T): -3.299 -0.418 ----- 1.719 0.023 -0.910 RESID 56 (P): ----- 0.447 -1.503 -0.352 0.223 ----- RESID 57 (L): -1.649 0.503 -1.904 -3.165 3.631 -0.161 RESID 58 (R): -0.847 -0.423 -2.201 3.178 1.032 -0.867 RESID 59 (L): -1.470 -0.011 0.091 -0.124 -0.524 0.803 RESID 60 (R): -2.082 0.238 1.032 0.116 0.875 0.682 RESID 61 (L): 1.164 -0.028 1.505 0.304 0.419 0.181 RESID 62 (Y): 2.682 -0.088 -1.055 0.776 0.224 0.805 RESID 63 (D): 1.456 0.398 0.263 0.714 0.696 0.789 RESID 64 (N): -3.167 -0.001 -1.075 0.776 -0.912 0.127 RESID 65 (F): -1.575 0.205 -2.129 -1.137 0.172 -0.076 RESID 66 (V): -3.880 0.080 -0.732 -0.957 -1.037 -0.975 RESID 67 (S): -4.586 -0.400 -0.666 -0.195 0.369 -0.274 RESID 68 (K): -0.580 -0.037 0.757 0.464 -1.200 -0.505 RESID 69 (F): 1.048 0.218 0.032 0.445 -0.570 0.019 RESID 70 (Y): -1.476 -0.166 -3.026 -1.405 0.618 -1.052 RESID 71 (D): -1.509 -0.317 -0.090 -1.898 0.548 0.395 RESID 72 (K): -0.710 -0.404 -0.570 -1.378 -0.203 -0.238 RESID 73 (I): -2.023 -0.076 -0.160 -0.641 -0.024 -0.736 RESID 74 (N): 2.473 -0.244 0.154 1.929 0.629 -0.145 RESID 75 (Q): 1.180 0.331 -0.817 0.884 0.935 0.400 RESID 76 (L): -0.882 -0.024 0.923 0.059 -0.965 0.135 RESID 77 (S): 0.482 0.208 -3.245 0.610 -0.241 0.018 RESID 78 (V): 0.164 -0.558 -0.017 1.655 -0.186 -0.134 RESID 79 (V): -1.490 -0.355 -0.127 1.252 0.757 0.007 RESID 80 (K): -2.390 0.016 1.175 0.799 0.024 -0.129 RESID 81 (Y): 3.097 -0.623 0.547 -1.971 -1.742 1.148 RESID 82 (L): 0.011 -0.709 0.154 0.316 -2.078 0.302 RESID 83 (L): -0.047 -0.030 -1.039 0.257 -1.639 0.318 RESID 84 (A): -0.532 0.280 0.522 -0.828 0.503 -0.073 RESID 85 (S): 0.782 0.122 -2.798 -1.031 -0.020 0.073 RESID 86 (L): -5.856 0.116 0.858 -2.151 0.569 -0.919 RESID 87 (K): 3.190 0.067 -1.878 0.361 0.431 -0.740 RESID 88 (D): -2.367 0.149 -2.132 -1.343 0.653 0.094 RESID 89 (S): -2.391 -0.028 2.085 -1.022 1.051 0.125 RESID 90 (K): 7.513 0.573 0.378 -2.317 2.207 1.154 RESID 91 (D): 2.770 0.106 0.920 -0.058 -2.401 0.343 RESID 92 (F): 3.412 -0.361 ----- 2.521 -0.778 -0.732 RESID 93 (D): -3.497 -0.381 1.764 1.569 -2.212 -0.820 RESID 94 (E): 1.709 0.048 0.037 -0.456 0.183 -1.214 RESID 95 (S): 0.075 0.367 -1.032 1.058 -0.696 0.361 RESID 96 (L): -2.045 -0.287 -0.094 0.293 -0.317 0.656 RESID 97 (K): -0.677 0.104 -0.631 -0.616 -0.710 -0.270 RESID 98 (Y): -0.838 -0.205 1.628 1.555 1.139 -0.897 RESID 99 (L): 0.154 0.014 -1.365 -0.043 0.296 0.517 RESID 100 (D): 0.096 -0.008 1.658 -0.360 0.009 -0.079 RESID 101 (D): -0.504 -0.018 -0.032 -0.068 -0.756 0.273 RESID 102 (L): 0.391 0.004 0.623 -0.716 -1.719 -0.506 RESID 103 (K): -0.550 -0.489 -0.989 0.806 -0.005 -0.277 RESID 104 (A): -2.197 -0.069 -0.417 0.294 -0.352 -0.050 RESID 105 (Q): 1.152 0.049 1.268 0.162 -0.301 0.280 RESID 106 (F): 0.141 -0.237 -0.721 -3.556 -1.134 0.730 RESID 107 (Q): 0.152 0.113 0.743 -0.500 0.068 -0.055 RESID 108 (E): 0.747 -0.051 0.281 0.094 -0.215 0.196 RESID 109 (L): -0.884 0.175 0.681 -0.293 -0.110 -0.466 RESID 110 (D): 0.496 0.177 -0.249 -1.078 -0.634 -0.861 RESID 111 (S): 0.067 0.046 -0.543 -1.043 0.059 0.105 RESID 112 (K): 0.248 0.261 -1.678 -1.788 0.204 -0.459 RESID 113 (K): 2.319 0.129 -0.979 -1.262 -0.372 -0.235 RESID 114 (Q): 4.465 -0.100 ----- 0.990 -0.022 0.476 RESID 115 (R): 0.948 0.200 ----- 0.450 2.342 -0.099 RESID 116 (N): ----- 0.156 -0.177 0.687 1.515 ----- RESID 117 (N): -0.924 0.261 0.345 -0.426 0.847 0.137 RESID 118 (G): 1.835 ----- 0.286 0.421 ----- 0.137 RESID 119 (S): -3.144 0.030 0.615 -1.465 0.114 -0.241 RESID 120 (K): -0.350 -0.151 ----- -0.188 -3.297 0.142 RESID 121 (D): -1.112 -0.119 ----- -0.739 -1.011 -1.124 RESID 122 (H): ----- 0.163 -0.321 1.791 -0.886 ----- RESID 123 (G): 2.044 ----- 1.553 2.257 ----- 0.945 RESID 124 (D): -1.607 0.119 -1.307 -0.303 -0.648 1.008 RESID 125 (G): 2.538 ----- -1.235 0.837 ----- 0.724 RESID 126 (I): 1.790 -0.149 2.314 2.195 0.680 0.643 RESID 127 (L): -1.515 0.247 1.420 0.216 0.667 -0.065 RESID 128 (L): -1.089 0.204 -2.785 -0.219 1.077 -0.073 RESID 129 (I): 1.529 -0.110 -0.163 0.622 0.572 0.443 RESID 130 (D): -0.160 0.239 1.983 0.174 -0.979 0.453 RESID 131 (S): 1.036 0.198 ----- -0.584 -0.371 0.253 RESID 132 (E): 2.194 -0.045 -0.660 -0.670 0.021 -0.177 RESID 133 (I): 5.792 -0.208 -0.754 1.181 0.639 1.020 RESID 134 (A): -0.897 0.166 1.173 -0.054 -0.572 -0.635 RESID 135 (R): -0.033 -0.081 0.244 0.309 1.423 -0.588 RESID 136 (T): 0.729 -0.384 -0.540 0.368 -0.664 0.120 RESID 137 (Y): -2.590 -0.076 0.702 1.080 -0.588 -0.062 RESID 138 (L): -1.003 -0.021 ----- 0.175 0.231 -1.015 RESID 139 (L): 1.510 -0.053 ----- -0.083 -0.530 -0.626 RESID 140 (K): 3.789 -0.420 ----- 2.056 0.346 0.105 RESID 141 (N): -1.559 0.089 ----- 1.082 -0.803 0.609 RESID 142 (D): -0.275 0.197 ----- -0.194 -0.262 -0.532 RESID 143 (L): 1.853 -0.248 ----- 1.958 -2.044 0.508 RESID 144 (V): -1.174 -0.379 ----- 2.103 -0.181 -0.451 RESID 145 (K): 0.588 0.316 ----- 0.598 1.286 -0.193 RESID 146 (A): -1.008 0.005 ----- 1.051 1.379 -0.359 RESID 147 (R): -2.230 ----- ----- -0.582 1.847 0.109 RESID 148 (D): 1.121 0.035 ----- -0.659 -0.219 0.050 RESID 149 (L): 2.237 -0.331 ----- 2.007 -2.254 0.263 RESID 150 (L): -0.348 ----- ----- -0.108 -0.645 -0.298 RESID 151 (D): -4.623 -0.112 ----- -1.489 0.346 -0.527 RESID 152 (D): 2.904 -0.115 ----- 1.796 0.842 0.263 RESID 153 (L): -0.208 0.013 ----- 0.136 -0.599 0.568 RESID 155 (K): 0.725 -0.140 ----- 0.702 -0.944 -0.097 RESID 156 (T): 0.227 0.138 ----- -1.898 0.541 0.047 RESID 157 (L): -0.933 -0.317 ----- 1.663 -1.211 0.899 RESID 158 (D): 2.053 -0.325 ----- 1.578 -2.523 -0.149 RESID 159 (K): 7.666 0.035 ----- -1.020 0.768 -0.549 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 152 Average Difference: 0.014 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 157 Average Difference: 0.041 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 127 Average Difference: 0.109 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 157 Average Difference: -0.001 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 154 Average Difference: -0.015 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 152 Average Difference: 0.005 +/- 0.558 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 120.436 0.424 RESID 2 (F): HA 4.669 4.669 4.789 -0.120 RESID 2 (F): C 175.375 175.375 173.533 1.842 RESID 2 (F): CA 57.420 57.420 57.330 0.090 RESID 2 (F): CB 39.560 39.560 41.760 -2.200 RESID 2 (F): H 8.310 8.310 8.312 -0.002 RESID 3 (N): N 120.218 120.218 123.074 -2.856 RESID 3 (N): HA 4.660 4.660 4.838 -0.178 RESID 3 (N): C 174.878 174.878 172.456 2.422 RESID 3 (N): CA 53.830 53.830 53.547 0.284 RESID 3 (N): CB 39.494 39.494 41.523 -2.029 RESID 3 (N): H 8.600 8.600 7.904 0.696 RESID 4 (N): N 119.180 119.180 119.697 -0.517 RESID 4 (N): HA 4.661 4.661 4.507 0.154 RESID 4 (N): C 175.395 175.395 175.231 0.164 RESID 4 (N): CA 54.060 54.060 52.682 1.378 RESID 4 (N): CB 38.590 38.590 40.157 -1.567 RESID 4 (N): H 8.509 8.509 8.617 -0.108 RESID 5 (H): N 119.307 119.307 121.394 -2.087 RESID 5 (H): HA 4.605 4.605 4.255 0.350 RESID 5 (H): C 176.254 176.254 177.278 -1.024 RESID 5 (H): CA 57.540 57.540 59.172 -1.632 RESID 5 (H): CB 29.730 29.730 30.016 -0.286 RESID 5 (H): H 8.463 8.463 8.594 -0.131 RESID 6 (E): N 121.109 121.109 119.542 1.567 RESID 6 (E): HA 4.203 4.203 4.144 0.059 RESID 6 (E): C 178.146 178.146 179.093 -0.947 RESID 6 (E): CA 58.250 58.250 59.091 -0.841 RESID 6 (E): CB 29.800 29.800 29.664 0.136 RESID 6 (E): H 8.416 8.416 8.882 -0.466 RESID 7 (I): N 119.745 119.745 120.379 -0.634 RESID 7 (I): HA 3.883 3.883 3.859 0.024 RESID 7 (I): C 176.770 176.770 177.744 -0.974 RESID 7 (I): CA 62.600 62.600 63.579 -0.979 RESID 7 (I): CB 37.050 37.050 36.968 0.082 RESID 7 (I): H 8.218 8.218 7.696 0.522 RESID 8 (D): N 120.081 120.081 120.626 -0.545 RESID 8 (D): HA 4.333 4.333 4.362 -0.029 RESID 8 (D): C 178.870 178.870 178.392 0.478 RESID 8 (D): CA 57.170 57.170 57.779 -0.609 RESID 8 (D): CB 40.700 40.700 40.900 -0.200 RESID 8 (D): H 8.415 8.415 8.337 0.078 RESID 9 (T): N 115.764 115.764 116.063 -0.299 RESID 9 (T): HA 4.035 4.035 4.161 -0.126 RESID 9 (T): C 176.620 176.620 176.679 -0.059 RESID 9 (T): CA 65.760 65.760 66.330 -0.570 RESID 9 (T): CB 68.760 68.760 68.858 -0.098 RESID 9 (T): H 8.026 8.026 8.052 -0.026 RESID 10 (I): N 123.792 123.792 122.843 0.949 RESID 10 (I): HA 3.836 3.836 3.648 0.188 RESID 10 (I): C 179.750 179.750 177.316 2.434 RESID 10 (I): CA 63.730 63.730 65.844 -2.114 RESID 10 (I): CB 38.240 38.240 37.820 0.420 RESID 10 (I): H 7.977 7.977 8.034 -0.057 RESID 11 (L): N 117.855 117.855 120.139 -2.284 RESID 11 (L): HA 3.979 3.979 3.700 0.279 RESID 11 (L): C 178.950 178.950 179.260 -0.310 RESID 11 (L): CA 57.840 57.840 58.383 -0.543 RESID 11 (L): CB 41.360 41.360 40.527 0.833 RESID 11 (L): H 8.301 8.301 8.638 -0.337 RESID 12 (S): N 114.650 114.650 115.309 -0.659 RESID 12 (S): HA 3.935 3.935 4.119 -0.184 RESID 12 (S): C 176.870 176.870 176.735 0.135 RESID 12 (S): CA 62.000 62.000 62.496 -0.496 RESID 12 (S): CB 62.290 62.290 62.871 -0.581 RESID 12 (S): H 8.304 8.304 8.287 0.017 RESID 13 (T): N 117.362 117.362 120.337 -2.975 RESID 13 (T): HA 3.907 3.907 3.972 -0.065 RESID 13 (T): C 176.600 176.600 176.563 0.037 RESID 13 (T): CA 66.290 66.290 66.994 -0.704 RESID 13 (T): CB 68.950 68.950 68.768 0.182 RESID 13 (T): H 7.881 7.881 8.112 -0.231 RESID 14 (L): N 120.121 120.121 122.117 -1.996 RESID 14 (L): HA 4.216 4.216 3.917 0.299 RESID 14 (L): C 177.610 177.610 178.837 -1.227 RESID 14 (L): CA 57.620 57.620 58.452 -0.832 RESID 14 (L): CB 41.830 41.830 41.451 0.379 RESID 14 (L): H 7.537 7.537 8.487 -0.950 RESID 15 (R): N 119.710 119.710 116.775 2.935 RESID 15 (R): HA 2.303 2.303 4.036 -1.733 RESID 15 (R): C 177.650 177.650 178.139 -0.489 RESID 15 (R): CA 59.050 59.050 58.910 0.140 RESID 15 (R): CB 29.780 29.780 30.390 -0.609 RESID 15 (R): H 8.026 8.026 8.082 -0.056 RESID 16 (M): N 113.235 113.235 115.880 -2.645 RESID 16 (M): HA 4.083 4.083 4.322 -0.239 RESID 16 (M): C 177.880 177.880 177.690 0.190 RESID 16 (M): CA 57.670 57.670 58.064 -0.394 RESID 16 (M): CB 32.250 32.250 32.872 -0.622 RESID 16 (M): H 7.189 7.189 7.985 -0.796 RESID 17 (E): N 116.908 116.908 118.567 -1.659 RESID 17 (E): HA 4.289 4.289 4.390 -0.101 RESID 17 (E): C 176.330 176.330 177.180 -0.850 RESID 17 (E): CA 56.400 56.400 57.395 -0.995 RESID 17 (E): CB 31.660 31.660 30.654 1.006 RESID 17 (E): H 7.148 7.148 8.212 -1.064 RESID 18 (A): N 122.694 122.694 122.610 0.084 RESID 18 (A): HA 4.318 4.318 4.315 0.003 RESID 18 (A): C 176.850 176.850 177.033 -0.183 RESID 18 (A): CA 51.490 51.490 52.033 -0.543 RESID 18 (A): CB 21.132 21.132 20.250 0.882 RESID 18 (A): H 7.531 7.531 8.013 -0.482 RESID 19 (D): N 123.564 123.564 121.332 2.232 RESID 19 (D): HA 4.662 4.662 4.726 -0.064 RESID 19 (D): CA 53.170 53.170 52.644 0.526 RESID 19 (D): CB 43.650 43.650 42.257 1.393 RESID 19 (D): H 8.728 8.728 8.542 0.186 RESID 20 (P): HA 2.507 2.507 3.061 -0.554 RESID 20 (P): C 178.873 178.873 177.925 0.948 RESID 20 (P): CA 64.314 64.314 64.614 -0.300 RESID 20 (P): CB 31.850 31.850 31.604 0.246 RESID 21 (S): N 115.315 115.315 114.980 0.335 RESID 21 (S): HA 4.132 4.132 4.166 -0.034 RESID 21 (S): C 176.140 176.140 175.998 0.142 RESID 21 (S): CA 61.561 61.561 61.549 0.012 RESID 21 (S): CB 62.602 62.602 62.973 -0.371 RESID 21 (S): H 8.673 8.673 8.251 0.422 RESID 22 (L): N 118.660 118.660 120.281 -1.621 RESID 22 (L): HA 4.592 4.592 4.067 0.525 RESID 22 (L): C 178.530 178.530 177.739 0.791 RESID 22 (L): CA 54.410 54.410 55.774 -1.364 RESID 22 (L): CB 42.960 42.960 41.644 1.316 RESID 22 (L): H 8.408 8.408 7.907 0.501 RESID 23 (H): N 121.418 121.418 118.976 2.442 RESID 23 (H): HA 4.571 4.571 4.600 -0.029 RESID 23 (H): CA 61.010 61.010 61.099 -0.089 RESID 23 (H): CB 28.960 28.960 27.735 1.224 RESID 23 (H): H 7.945 7.945 7.879 0.066 RESID 24 (P): HA 4.360 4.360 4.484 -0.124 RESID 24 (P): C 179.200 179.200 178.769 0.431 RESID 24 (P): CA 66.250 66.250 65.890 0.360 RESID 24 (P): CB 31.370 31.370 31.560 -0.190 RESID 25 (L): N 114.512 114.512 119.785 -5.273 RESID 25 (L): HA 3.683 3.683 4.117 -0.434 RESID 25 (L): C 177.400 177.400 178.741 -1.341 RESID 25 (L): CA 57.151 57.151 57.680 -0.529 RESID 25 (L): CB 40.740 40.740 41.252 -0.512 RESID 25 (L): H 7.201 7.201 7.881 -0.680 RESID 26 (F): N 115.083 115.083 117.361 -2.278 RESID 26 (F): HA 3.379 3.379 4.226 -0.847 RESID 26 (F): C 178.470 178.470 177.990 0.480 RESID 26 (F): CA 62.290 62.290 60.031 2.259 RESID 26 (F): CB 38.503 38.503 38.092 0.411 RESID 26 (F): H 7.249 7.249 8.664 -1.415 RESID 27 (E): N 119.115 119.115 119.382 -0.267 RESID 27 (E): HA 4.000 4.000 4.010 -0.010 RESID 27 (E): C 179.180 179.180 179.007 0.173 RESID 27 (E): CA 59.310 59.310 59.831 -0.521 RESID 27 (E): CB 29.160 29.160 29.202 -0.042 RESID 27 (E): H 7.303 7.303 8.048 -0.745 RESID 28 (Q): N 119.304 119.304 119.152 0.152 RESID 28 (Q): HA 3.273 3.273 4.069 -0.796 RESID 28 (Q): C 177.270 177.270 178.386 -1.116 RESID 28 (Q): CA 58.750 58.750 58.593 0.157 RESID 28 (Q): CB 26.840 26.840 28.421 -1.581 RESID 28 (Q): H 7.099 7.099 7.984 -0.885 RESID 29 (F): N 117.236 117.236 122.078 -4.842 RESID 29 (F): HA 4.515 4.515 4.325 0.190 RESID 29 (F): C 177.500 177.500 177.204 0.296 RESID 29 (F): CA 56.550 56.550 61.417 -4.867 RESID 29 (F): CB 37.650 37.650 39.350 -1.700 RESID 29 (F): H 8.522 8.522 8.097 0.425 RESID 30 (E): N 115.350 115.350 119.948 -4.598 RESID 30 (E): HA 3.832 3.832 3.827 0.005 RESID 30 (E): C 177.860 177.860 178.374 -0.514 RESID 30 (E): CA 59.610 59.610 59.826 -0.216 RESID 30 (E): CB 30.210 30.210 29.584 0.626 RESID 30 (E): H 7.331 7.331 8.709 -1.378 RESID 31 (K): N 118.781 118.781 119.196 -0.415 RESID 31 (K): HA 4.066 4.066 3.841 0.225 RESID 31 (K): C 178.590 178.590 178.518 0.072 RESID 31 (K): CA 58.790 58.790 58.535 0.255 RESID 31 (K): CB 32.670 32.670 31.456 1.214 RESID 31 (K): H 7.571 7.571 7.982 -0.411 RESID 32 (F): N 115.669 115.669 118.921 -3.252 RESID 32 (F): HA 4.549 4.549 4.173 0.376 RESID 32 (F): C 178.050 178.050 177.618 0.432 RESID 32 (F): CA 58.010 58.010 61.219 -3.209 RESID 32 (F): CB 38.170 38.170 38.375 -0.205 RESID 32 (F): H 8.930 8.930 8.171 0.759 RESID 33 (Y): N 118.327 118.327 118.974 -0.647 RESID 33 (Y): HA 3.809 3.809 4.056 -0.247 RESID 33 (Y): C 178.300 178.300 178.124 0.176 RESID 33 (Y): CA 61.920 61.920 59.456 2.464 RESID 33 (Y): CB 38.700 38.700 37.460 1.240 RESID 33 (Y): H 8.079 8.079 7.895 0.184 RESID 34 (E): N 121.381 121.381 121.672 -0.291 RESID 34 (E): HA 3.822 3.822 4.258 -0.436 RESID 34 (E): C 178.400 178.400 178.398 0.002 RESID 34 (E): CA 59.640 59.640 58.742 0.898 RESID 34 (E): CB 29.035 29.035 29.479 -0.444 RESID 34 (E): H 8.034 8.034 7.693 0.341 RESID 35 (E): N 114.457 114.457 117.327 -2.870 RESID 35 (E): HA 4.099 4.099 4.212 -0.113 RESID 35 (E): C 174.250 174.250 175.788 -1.538 RESID 35 (E): CA 56.050 56.050 55.668 0.382 RESID 35 (E): CB 30.290 30.290 29.506 0.784 RESID 35 (E): H 7.775 7.775 7.660 0.115 RESID 36 (K): N 116.469 116.469 118.632 -2.163 RESID 36 (K): HA 1.932 1.932 3.212 -1.280 RESID 36 (K): C 174.800 174.800 174.788 0.012 RESID 36 (K): CA 55.810 55.810 56.970 -1.160 RESID 36 (K): CB 32.640 32.640 30.033 2.607 RESID 36 (K): H 7.211 7.211 7.671 -0.460 RESID 37 (L): N 120.632 120.632 121.201 -0.569 RESID 37 (L): HA 4.378 4.378 4.514 -0.136 RESID 37 (L): C 177.040 177.040 176.835 0.205 RESID 37 (L): CA 51.720 51.720 52.841 -1.121 RESID 37 (L): CB 39.610 39.610 41.140 -1.530 RESID 37 (L): H 7.888 7.888 8.512 -0.624 RESID 38 (W): N 120.793 120.793 122.656 -1.863 RESID 38 (W): HA 4.300 4.300 3.838 0.462 RESID 38 (W): C 178.610 178.610 177.735 0.875 RESID 38 (W): CA 59.180 59.180 60.428 -1.248 RESID 38 (W): CB 30.350 30.350 29.237 1.113 RESID 38 (W): H 6.682 6.682 7.734 -1.052 RESID 39 (F): N 120.261 120.261 117.685 2.576 RESID 39 (F): HA 4.346 4.346 4.165 0.181 RESID 39 (F): C 178.660 178.660 177.080 1.580 RESID 39 (F): CA 61.920 61.920 62.052 -0.132 RESID 39 (F): CB 38.090 38.090 39.149 -1.059 RESID 39 (F): H 8.994 8.994 8.316 0.678 RESID 40 (Q): N 122.518 122.518 118.681 3.837 RESID 40 (Q): HA 3.660 3.660 3.774 -0.114 RESID 40 (Q): C 178.620 178.620 177.955 0.665 RESID 40 (Q): CA 59.880 59.880 58.290 1.590 RESID 40 (Q): CB 25.511 25.511 27.758 -2.247 RESID 40 (Q): H 8.455 8.455 7.735 0.720 RESID 41 (L): N 119.549 119.549 122.276 -2.727 RESID 41 (L): HA 4.354 4.354 4.141 0.213 RESID 41 (L): C 178.570 178.570 178.461 0.109 RESID 41 (L): CA 58.200 58.200 58.537 -0.337 RESID 41 (L): CB 41.620 41.620 41.757 -0.137 RESID 41 (L): H 8.560 8.560 8.485 0.075 RESID 42 (S): N 115.395 115.395 115.054 0.341 RESID 42 (S): HA 4.554 4.554 4.377 0.177 RESID 42 (S): C 176.160 176.160 176.700 -0.540 RESID 42 (S): CA 61.680 61.680 63.021 -1.341 RESID 42 (S): CB 62.800 62.800 62.826 -0.026 RESID 42 (S): H 8.538 8.538 8.219 0.319 RESID 43 (E): N 124.101 124.101 122.914 1.187 RESID 43 (E): HA 4.152 4.152 4.002 0.150 RESID 43 (E): C 177.360 177.360 178.626 -1.266 RESID 43 (E): CA 60.190 60.190 59.238 0.952 RESID 43 (E): CB 29.750 29.750 28.756 0.994 RESID 43 (E): H 7.823 7.823 8.226 -0.403 RESID 44 (S): N 118.030 118.030 117.340 0.690 RESID 44 (S): HA 4.373 4.373 4.348 0.025 RESID 44 (S): C 176.600 176.600 176.856 -0.256 RESID 44 (S): CA 63.680 63.680 62.290 1.390 RESID 44 (S): CB 63.200 63.200 63.262 -0.062 RESID 44 (S): H 8.275 8.275 8.395 -0.120 RESID 45 (L): N 122.600 122.600 122.298 0.302 RESID 45 (L): HA 4.005 4.005 3.993 0.012 RESID 45 (L): C 178.640 178.640 178.428 0.212 RESID 45 (L): CA 58.240 58.240 57.976 0.264 RESID 45 (L): CB 40.420 40.420 41.764 -1.344 RESID 45 (L): H 8.931 8.931 8.687 0.244 RESID 46 (T): N 119.400 119.400 116.145 3.255 RESID 46 (T): HA 4.269 4.269 4.382 -0.113 RESID 46 (T): C 175.550 175.550 176.719 -1.169 RESID 46 (T): CA 67.630 67.630 67.719 -0.090 RESID 46 (T): CB 69.180 69.180 68.576 0.604 RESID 46 (T): H 8.965 8.965 8.416 0.549 RESID 47 (K): N 119.092 119.092 121.828 -2.736 RESID 47 (K): HA 4.148 4.148 4.114 0.034 RESID 47 (K): C 179.140 179.140 177.975 1.165 RESID 47 (K): CA 59.600 59.600 59.636 -0.036 RESID 47 (K): CB 32.380 32.380 32.424 -0.044 RESID 47 (K): H 7.570 7.570 7.897 -0.327 RESID 48 (F): N 118.804 118.804 118.834 -0.030 RESID 48 (F): HA 3.895 3.895 4.054 -0.159 RESID 48 (F): C 177.500 177.500 177.050 0.450 RESID 48 (F): CA 62.250 62.250 60.334 1.916 RESID 48 (F): CB 40.060 40.060 39.210 0.850 RESID 48 (F): H 8.078 8.078 8.179 -0.101 RESID 49 (F): N 118.774 118.774 120.837 -2.063 RESID 49 (F): HA 3.800 3.800 4.097 -0.297 RESID 49 (F): C 174.500 174.500 176.908 -2.408 RESID 49 (F): CA 63.160 63.160 60.021 3.139 RESID 49 (F): CB 38.850 38.850 39.419 -0.570 RESID 49 (F): H 9.302 9.302 8.494 0.808 RESID 50 (D): N 115.369 115.369 119.179 -3.810 RESID 50 (D): HA 4.754 4.754 4.149 0.605 RESID 50 (D): C 176.390 176.390 175.618 0.772 RESID 50 (D): CA 54.540 54.540 55.627 -1.087 RESID 50 (D): CB 41.590 41.590 41.235 0.355 RESID 50 (D): H 7.704 7.704 7.872 -0.168 RESID 51 (D): N 122.112 122.112 116.895 5.217 RESID 51 (D): HA 4.495 4.495 4.621 -0.126 RESID 51 (D): C 178.340 178.340 175.308 3.032 RESID 51 (D): CA 54.170 54.170 52.650 1.520 RESID 51 (D): CB 42.800 42.800 43.034 -0.234 RESID 51 (D): H 7.152 7.152 7.194 -0.042 RESID 52 (A): N 132.490 132.490 123.961 8.529 RESID 52 (A): HA 3.983 3.983 4.226 -0.243 RESID 52 (A): C 180.230 180.230 179.152 1.078 RESID 52 (A): CA 55.320 55.320 53.179 2.141 RESID 52 (A): CB 18.849 18.849 18.903 -0.054 RESID 52 (A): H 9.237 9.237 8.453 0.784 RESID 53 (K): N 115.706 115.706 117.656 -1.950 RESID 53 (K): HA 4.198 4.198 3.957 0.241 RESID 53 (K): C 178.610 178.610 176.131 2.479 RESID 53 (K): CA 57.516 57.516 57.836 -0.320 RESID 53 (K): CB 32.541 32.541 32.062 0.479 RESID 53 (K): H 9.529 9.529 8.386 1.143 RESID 54 (S): N 113.307 113.307 109.620 3.687 RESID 54 (S): HA 3.820 3.820 4.717 -0.897 RESID 54 (S): C 175.130 175.130 175.307 -0.177 RESID 54 (S): CA 58.380 58.380 56.992 1.388 RESID 54 (S): CB 63.740 63.740 63.519 0.221 RESID 54 (S): H 8.475 8.475 7.330 1.145 RESID 55 (T): N 117.143 117.143 119.613 -2.470 RESID 55 (T): HA 3.570 3.570 3.981 -0.411 RESID 55 (T): CA 70.110 70.110 69.013 1.097 RESID 55 (T): CB 66.730 66.730 66.796 -0.066 RESID 55 (T): H 7.345 7.345 7.820 -0.475 RESID 56 (P): HA 4.685 4.685 4.533 0.152 RESID 56 (P): C 177.270 177.270 178.336 -1.066 RESID 56 (P): CA 65.560 65.560 65.029 0.531 RESID 56 (P): CB 31.554 31.554 31.256 0.298 RESID 57 (L): N 116.602 116.602 120.034 -3.432 RESID 57 (L): HA 4.528 4.528 4.158 0.370 RESID 57 (L): C 176.870 176.870 178.562 -1.692 RESID 57 (L): CA 54.527 54.527 57.132 -2.605 RESID 57 (L): CB 44.870 44.870 41.257 3.613 RESID 57 (L): H 8.410 8.410 7.902 0.508 RESID 58 (R): N 117.730 117.730 118.723 -0.993 RESID 58 (R): HA 3.816 3.816 4.243 -0.427 RESID 58 (R): C 176.710 176.710 178.593 -1.883 RESID 58 (R): CA 62.480 62.480 58.945 3.535 RESID 58 (R): CB 30.985 30.985 29.911 1.074 RESID 58 (R): H 7.307 7.307 7.645 -0.338 RESID 59 (L): N 119.360 119.360 120.974 -1.614 RESID 59 (L): HA 4.217 4.217 3.956 0.261 RESID 59 (L): C 178.830 178.830 178.758 0.072 RESID 59 (L): CA 58.230 58.230 58.409 -0.179 RESID 59 (L): CB 41.360 41.360 41.597 -0.237 RESID 59 (L): H 8.927 8.927 7.747 1.180 RESID 60 (R): N 117.051 117.051 118.377 -1.326 RESID 60 (R): HA 4.271 4.271 3.996 0.275 RESID 60 (R): C 179.900 179.900 178.833 1.067 RESID 60 (R): CA 59.480 59.480 59.630 -0.150 RESID 60 (R): CB 30.650 30.650 30.162 0.488 RESID 60 (R): H 8.298 8.298 7.749 0.549 RESID 61 (L): N 121.560 121.560 120.189 1.371 RESID 61 (L): HA 3.980 3.980 4.002 -0.022 RESID 61 (L): C 180.120 180.120 178.954 1.166 RESID 61 (L): CA 58.330 58.330 58.341 -0.011 RESID 61 (L): CB 41.640 41.640 41.906 -0.265 RESID 61 (L): H 8.416 8.416 7.718 0.698 RESID 62 (Y): N 123.523 123.523 120.159 3.364 RESID 62 (Y): HA 3.949 3.949 4.028 -0.079 RESID 62 (Y): C 176.620 176.620 177.776 -1.156 RESID 62 (Y): CA 62.940 62.940 61.575 1.365 RESID 62 (Y): CB 38.540 38.540 38.305 0.235 RESID 62 (Y): H 9.475 9.475 8.725 0.750 RESID 63 (D): N 118.115 118.115 118.547 -0.432 RESID 63 (D): HA 4.371 4.371 4.166 0.205 RESID 63 (D): C 178.850 178.850 177.888 0.962 RESID 63 (D): CA 57.250 57.250 57.377 -0.127 RESID 63 (D): CB 41.830 41.830 41.352 0.478 RESID 63 (D): H 9.316 9.316 8.511 0.805 RESID 64 (N): N 112.269 112.269 114.449 -2.180 RESID 64 (N): HA 4.740 4.740 4.832 -0.092 RESID 64 (N): C 173.600 173.600 173.824 -0.224 RESID 64 (N): CA 54.390 54.390 52.638 1.752 RESID 64 (N): CB 40.582 40.582 39.765 0.817 RESID 64 (N): H 8.247 8.247 7.701 0.546 RESID 65 (F): N 117.496 117.496 117.699 -0.203 RESID 65 (F): HA 4.951 4.951 4.889 0.062 RESID 65 (F): C 173.620 173.620 175.730 -2.110 RESID 65 (F): CA 58.411 58.411 59.373 -0.962 RESID 65 (F): CB 41.930 41.930 41.202 0.728 RESID 65 (F): H 7.862 7.862 7.764 0.098 RESID 66 (V): N 117.620 117.620 120.814 -3.194 RESID 66 (V): HA 2.413 2.413 2.386 0.027 RESID 66 (V): C 176.390 176.390 177.310 -0.920 RESID 66 (V): CA 65.490 65.490 66.314 -0.824 RESID 66 (V): CB 30.340 30.340 31.455 -1.115 RESID 66 (V): H 7.831 7.831 8.760 -0.929 RESID 67 (S): N 110.222 110.222 115.091 -4.869 RESID 67 (S): HA 3.415 3.415 3.790 -0.375 RESID 67 (S): C 174.940 174.940 175.811 -0.871 RESID 67 (S): CA 60.310 60.310 60.759 -0.449 RESID 67 (S): CB 62.740 62.740 62.343 0.397 RESID 67 (S): H 7.379 7.379 7.481 -0.102 RESID 68 (K): N 118.440 118.440 119.328 -0.888 RESID 68 (K): HA 4.138 4.138 4.057 0.081 RESID 68 (K): C 177.590 177.590 176.804 0.786 RESID 68 (K): CA 56.777 56.777 57.715 -0.938 RESID 68 (K): CB 31.650 31.650 32.869 -1.219 RESID 68 (K): H 7.125 7.125 7.467 -0.342 RESID 69 (F): N 113.589 113.589 111.843 1.746 RESID 69 (F): HA 4.838 4.838 4.450 0.388 RESID 69 (F): C 175.910 175.910 175.621 0.289 RESID 69 (F): CA 56.180 56.180 55.268 0.912 RESID 69 (F): CB 37.750 37.750 37.989 -0.238 RESID 69 (F): H 7.276 7.276 7.097 0.179 RESID 70 (Y): N 120.233 120.233 121.650 -1.417 RESID 70 (Y): HA 3.890 3.890 4.028 -0.138 RESID 70 (Y): C 173.710 173.710 176.544 -2.834 RESID 70 (Y): CA 60.020 60.020 60.784 -0.764 RESID 70 (Y): CB 37.590 37.590 37.113 0.477 RESID 70 (Y): H 7.055 7.055 7.562 -0.507 RESID 71 (D): N 115.241 115.241 118.881 -3.640 RESID 71 (D): HA 4.046 4.046 3.952 0.094 RESID 71 (D): C 176.500 176.500 177.675 -1.175 RESID 71 (D): CA 53.490 53.490 56.446 -2.956 RESID 71 (D): CB 39.930 39.930 40.000 -0.070 RESID 71 (D): H 8.193 8.193 8.087 0.106 RESID 72 (K): N 117.453 117.453 118.331 -0.878 RESID 72 (K): HA 3.965 3.965 4.437 -0.472 RESID 72 (K): C 175.720 175.720 176.547 -0.827 RESID 72 (K): CA 54.580 54.580 55.962 -1.383 RESID 72 (K): CB 32.880 32.880 32.877 0.003 RESID 72 (K): H 7.737 7.737 7.793 -0.056 RESID 73 (I): N 112.683 112.683 113.879 -1.196 RESID 73 (I): HA 4.490 4.490 4.623 -0.133 RESID 73 (I): C 174.170 174.170 174.194 -0.024 RESID 73 (I): CA 58.390 58.390 58.575 -0.185 RESID 73 (I): CB 40.700 40.700 41.592 -0.892 RESID 73 (I): H 6.776 6.776 7.548 -0.772 RESID 74 (N): N 122.212 122.212 118.940 3.272 RESID 74 (N): HA 4.379 4.379 4.702 -0.323 RESID 74 (N): C 176.870 176.870 176.506 0.364 RESID 74 (N): CA 55.140 55.140 52.857 2.283 RESID 74 (N): CB 39.900 39.900 39.155 0.745 RESID 74 (N): H 8.615 8.615 8.822 -0.207 RESID 75 (Q): N 125.170 125.170 124.359 0.811 RESID 75 (Q): HA 4.178 4.178 3.531 0.646 RESID 75 (Q): C 176.850 176.850 177.702 -0.852 RESID 75 (Q): CA 59.660 59.660 59.102 0.558 RESID 75 (Q): CB 29.240 29.240 28.076 1.164 RESID 75 (Q): H 9.034 9.034 8.683 0.351 RESID 76 (L): N 117.920 117.920 118.659 -0.739 RESID 76 (L): HA 3.965 3.965 3.929 0.036 RESID 76 (L): C 179.680 179.680 178.886 0.794 RESID 76 (L): CA 57.470 57.470 56.932 0.538 RESID 76 (L): CB 40.460 40.460 41.234 -0.774 RESID 76 (L): H 8.090 8.090 8.262 -0.172 RESID 77 (S): N 116.225 116.225 115.333 0.892 RESID 77 (S): HA 3.922 3.922 3.747 0.175 RESID 77 (S): C 172.930 172.930 175.995 -3.065 RESID 77 (S): CA 62.290 62.290 61.237 1.053 RESID 77 (S): CB 62.500 62.500 62.775 -0.275 RESID 77 (S): H 7.510 7.510 7.378 0.132 RESID 78 (V): N 117.910 117.910 120.509 -2.599 RESID 78 (V): HA 3.144 3.144 3.689 -0.545 RESID 78 (V): C 177.380 177.380 177.264 0.116 RESID 78 (V): CA 67.540 67.540 65.815 1.725 RESID 78 (V): CB 31.660 31.660 31.359 0.301 RESID 78 (V): H 7.315 7.315 7.414 -0.099 RESID 79 (V): N 115.795 115.795 117.711 -1.916 RESID 79 (V): HA 3.296 3.296 3.572 -0.276 RESID 79 (V): C 177.190 177.190 177.500 -0.310 RESID 79 (V): CA 67.010 67.010 66.149 0.861 RESID 79 (V): CB 31.760 31.760 30.522 1.238 RESID 79 (V): H 7.571 7.571 7.535 0.036 RESID 80 (K): N 119.090 119.090 121.141 -2.051 RESID 80 (K): HA 3.770 3.770 3.780 -0.010 RESID 80 (K): C 180.080 180.080 179.020 1.060 RESID 80 (K): CA 60.410 60.410 59.554 0.856 RESID 80 (K): CB 31.495 31.495 31.641 -0.146 RESID 80 (K): H 7.762 7.762 7.736 0.026 RESID 81 (Y): N 120.664 120.664 117.758 2.906 RESID 81 (Y): HA 3.760 3.760 4.398 -0.638 RESID 81 (Y): C 178.834 178.834 178.189 0.645 RESID 81 (Y): CA 57.120 57.120 59.595 -2.475 RESID 81 (Y): CB 35.720 35.720 37.505 -1.785 RESID 81 (Y): H 8.320 8.320 7.115 1.205 RESID 82 (L): N 122.470 122.470 120.414 2.056 RESID 82 (L): HA 3.246 3.246 4.023 -0.777 RESID 82 (L): C 178.815 178.815 178.735 0.080 RESID 82 (L): CA 57.860 57.860 57.603 0.257 RESID 82 (L): CB 39.270 39.270 41.309 -2.039 RESID 82 (L): H 7.958 7.958 7.569 0.389 RESID 83 (L): N 119.300 119.300 119.973 -0.673 RESID 83 (L): HA 3.709 3.709 3.863 -0.154 RESID 83 (L): C 177.820 177.820 178.783 -0.963 RESID 83 (L): CA 58.710 58.710 57.928 0.782 RESID 83 (L): CB 39.710 39.710 40.276 -0.566 RESID 83 (L): H 8.892 8.892 8.745 0.147 RESID 84 (A): N 119.895 119.895 121.618 -1.723 RESID 84 (A): HA 4.248 4.248 3.990 0.258 RESID 84 (A): C 180.330 180.330 180.030 0.300 RESID 84 (A): CA 54.730 54.730 55.675 -0.945 RESID 84 (A): CB 18.810 18.810 18.029 0.781 RESID 84 (A): H 8.169 8.169 8.141 0.028 RESID 85 (S): N 115.940 115.940 115.140 0.800 RESID 85 (S): HA 4.343 4.343 4.280 0.063 RESID 85 (S): C 173.900 173.900 176.679 -2.779 RESID 85 (S): CA 60.480 60.480 61.801 -1.321 RESID 85 (S): CB 63.200 63.200 62.832 0.368 RESID 85 (S): H 7.820 7.820 7.700 0.120 RESID 86 (L): N 118.282 118.282 122.579 -4.297 RESID 86 (L): HA 4.225 4.225 4.209 0.016 RESID 86 (L): C 178.170 178.170 178.638 -0.468 RESID 86 (L): CA 54.610 54.610 57.276 -2.666 RESID 86 (L): CB 42.156 42.156 41.523 0.633 RESID 86 (L): H 7.568 7.568 8.400 -0.832 RESID 87 (K): N 121.521 121.521 118.588 2.933 RESID 87 (K): HA 4.028 4.028 4.089 -0.061 RESID 87 (K): C 176.880 176.880 179.470 -2.590 RESID 87 (K): CA 59.176 59.176 58.043 1.133 RESID 87 (K): CB 32.259 32.259 31.758 0.501 RESID 87 (K): H 7.125 7.125 8.382 -1.257 RESID 88 (D): N 117.605 117.605 120.364 -2.759 RESID 88 (D): HA 4.668 4.668 4.486 0.182 RESID 88 (D): C 175.600 175.600 178.208 -2.608 RESID 88 (D): CA 54.600 54.600 56.524 -1.924 RESID 88 (D): CB 40.867 40.867 40.891 -0.024 RESID 88 (D): H 8.358 8.358 7.763 0.595 RESID 89 (S): N 113.811 113.811 113.154 0.657 RESID 89 (S): HA 4.237 4.237 4.223 0.014 RESID 89 (S): C 176.040 176.040 174.756 1.284 RESID 89 (S): CA 58.260 58.260 59.260 -1.000 RESID 89 (S): CB 63.831 63.831 63.777 0.054 RESID 89 (S): H 7.561 7.561 7.916 -0.355 RESID 90 (K): N 125.490 125.490 115.847 9.643 RESID 90 (K): HA 4.105 4.105 3.707 0.398 RESID 90 (K): C 175.110 175.110 174.883 0.227 RESID 90 (K): CA 55.080 55.080 57.064 -1.984 RESID 90 (K): CB 32.142 32.142 29.402 2.740 RESID 90 (K): H 8.723 8.723 7.612 1.111 RESID 91 (D): N 120.393 120.393 118.783 1.610 RESID 91 (D): HA 4.651 4.651 4.235 0.416 RESID 91 (D): C 176.100 176.100 176.547 -0.447 RESID 91 (D): CA 52.200 52.200 54.386 -2.186 RESID 91 (D): CB 40.700 40.700 41.817 -1.117 RESID 91 (D): H 7.924 7.924 7.351 0.573 RESID 92 (F): N 122.620 122.620 122.896 -0.276 RESID 92 (F): HA 4.364 4.364 4.821 -0.457 RESID 92 (F): CA 60.200 60.200 56.434 3.766 RESID 92 (F): CB 39.800 39.800 39.211 0.589 RESID 92 (F): H 7.823 7.823 8.365 -0.542 RESID 93 (D): N 117.970 117.970 121.167 -3.197 RESID 93 (D): HA 4.471 4.471 4.795 -0.324 RESID 93 (D): C 179.160 179.160 177.472 1.688 RESID 93 (D): CA 57.860 57.860 56.337 1.523 RESID 93 (D): CB 40.310 40.310 42.365 -2.055 RESID 93 (D): H 8.309 8.309 9.157 -0.848 RESID 94 (E): N 123.150 123.150 121.659 1.491 RESID 94 (E): HA 4.136 4.136 4.029 0.107 RESID 94 (E): C 178.700 178.700 178.981 -0.281 RESID 94 (E): CA 59.340 59.340 59.859 -0.519 RESID 94 (E): CB 29.860 29.860 29.901 -0.041 RESID 94 (E): H 7.884 7.884 8.899 -1.015 RESID 95 (S): N 115.910 115.910 116.238 -0.328 RESID 95 (S): HA 4.326 4.326 4.239 0.087 RESID 95 (S): C 175.360 175.360 176.606 -1.246 RESID 95 (S): CA 62.500 62.500 61.827 0.673 RESID 95 (S): CB 62.230 62.230 63.052 -0.822 RESID 95 (S): H 8.181 8.181 8.808 -0.627 RESID 96 (L): N 119.630 119.630 121.526 -1.896 RESID 96 (L): HA 3.900 3.900 4.080 -0.180 RESID 96 (L): C 178.170 178.170 178.517 -0.347 RESID 96 (L): CA 58.330 58.330 57.697 0.634 RESID 96 (L): CB 41.550 41.550 41.659 -0.109 RESID 96 (L): H 8.238 8.238 7.486 0.752 RESID 97 (K): N 120.131 120.131 119.850 0.281 RESID 97 (K): HA 4.063 4.063 3.914 0.149 RESID 97 (K): C 178.800 178.800 179.282 -0.482 RESID 97 (K): CA 59.460 59.460 60.076 -0.616 RESID 97 (K): CB 31.660 31.660 32.206 -0.546 RESID 97 (K): H 7.585 7.585 7.892 -0.307 RESID 98 (Y): N 117.727 117.727 119.177 -1.450 RESID 98 (Y): HA 4.060 4.060 4.188 -0.128 RESID 98 (Y): C 179.900 179.900 178.085 1.815 RESID 98 (Y): CA 63.130 63.130 62.177 0.953 RESID 98 (Y): CB 39.240 39.240 38.328 0.912 RESID 98 (Y): H 8.034 8.034 8.634 -0.600 RESID 99 (L): N 120.667 120.667 118.463 2.204 RESID 99 (L): HA 3.908 3.908 3.939 -0.031 RESID 99 (L): C 177.440 177.440 179.083 -1.643 RESID 99 (L): CA 58.560 58.560 57.251 1.309 RESID 99 (L): CB 42.040 42.040 41.553 0.487 RESID 99 (L): H 8.224 8.224 7.883 0.341 RESID 100 (D): N 119.480 119.480 120.995 -1.515 RESID 100 (D): HA 4.330 4.330 4.303 0.027 RESID 100 (D): C 179.770 179.770 177.894 1.876 RESID 100 (D): CA 57.530 57.530 58.219 -0.689 RESID 100 (D): CB 40.844 40.844 40.844 0.000 RESID 100 (D): H 8.606 8.606 8.612 -0.006 RESID 101 (D): N 120.060 120.060 120.102 -0.042 RESID 101 (D): HA 4.365 4.365 4.419 -0.054 RESID 101 (D): C 178.410 178.410 178.326 0.084 RESID 101 (D): CA 57.020 57.020 57.329 -0.309 RESID 101 (D): CB 40.340 40.340 41.033 -0.694 RESID 101 (D): H 8.459 8.459 7.894 0.566 RESID 102 (L): N 121.600 121.600 121.605 -0.005 RESID 102 (L): HA 3.897 3.897 3.929 -0.032 RESID 102 (L): C 178.890 178.890 178.666 0.224 RESID 102 (L): CA 57.238 57.238 57.702 -0.464 RESID 102 (L): CB 39.830 39.830 41.900 -2.070 RESID 102 (L): H 7.698 7.698 8.422 -0.724 RESID 103 (K): N 119.150 119.150 119.224 -0.074 RESID 103 (K): HA 3.601 3.601 4.048 -0.447 RESID 103 (K): C 177.630 177.630 178.878 -1.248 RESID 103 (K): CA 60.630 60.630 59.704 0.926 RESID 103 (K): CB 32.340 32.340 32.517 -0.177 RESID 103 (K): H 8.128 8.128 8.298 -0.170 RESID 104 (A): N 119.949 119.949 121.798 -1.849 RESID 104 (A): HA 4.211 4.211 4.133 0.078 RESID 104 (A): C 179.710 179.710 180.038 -0.328 RESID 104 (A): CA 55.120 55.120 54.979 0.141 RESID 104 (A): CB 17.844 17.844 18.266 -0.422 RESID 104 (A): H 8.119 8.119 7.875 0.244 RESID 105 (Q): N 119.420 119.420 116.932 2.488 RESID 105 (Q): HA 4.079 4.079 4.158 -0.079 RESID 105 (Q): C 179.850 179.850 178.589 1.261 RESID 105 (Q): CA 58.910 58.910 58.259 0.651 RESID 105 (Q): CB 27.850 27.850 28.109 -0.259 RESID 105 (Q): H 8.023 8.023 8.232 -0.209 RESID 106 (F): N 119.920 119.920 118.952 0.968 RESID 106 (F): HA 4.340 4.340 4.637 -0.297 RESID 106 (F): C 178.010 178.010 178.257 -0.247 RESID 106 (F): CA 57.330 57.330 59.624 -2.294 RESID 106 (F): CB 37.200 37.200 38.745 -1.545 RESID 106 (F): H 8.541 8.541 7.914 0.627 RESID 107 (Q): N 118.943 118.943 121.832 -2.889 RESID 107 (Q): HA 4.094 4.094 4.070 0.024 RESID 107 (Q): C 179.370 179.370 178.214 1.156 RESID 107 (Q): CA 59.270 59.270 59.496 -0.226 RESID 107 (Q): CB 28.490 28.490 28.582 -0.092 RESID 107 (Q): H 8.753 8.753 8.645 0.108 RESID 108 (E): N 121.230 121.230 119.641 1.589 RESID 108 (E): HA 4.141 4.141 4.182 -0.041 RESID 108 (E): C 179.460 179.460 177.341 2.119 RESID 108 (E): CA 59.100 59.100 58.682 0.418 RESID 108 (E): CB 29.220 29.220 29.735 -0.515 RESID 108 (E): H 8.183 8.183 8.273 -0.090 RESID 109 (L): N 120.196 120.196 117.722 2.474 RESID 109 (L): HA 4.087 4.087 4.690 -0.603 RESID 109 (L): C 179.600 179.600 176.870 2.730 RESID 109 (L): CA 58.010 58.010 54.131 3.879 RESID 109 (L): CB 41.660 41.660 42.506 -0.846 RESID 109 (L): H 7.988 7.988 7.636 0.352 RESID 110 (D): N 119.355 119.355 122.608 -3.253 RESID 110 (D): HA 4.594 4.594 4.330 0.264 RESID 110 (D): C 178.110 178.110 177.761 0.349 RESID 110 (D): CA 56.360 56.360 58.320 -1.960 RESID 110 (D): CB 40.220 40.220 41.121 -0.901 RESID 110 (D): H 7.962 7.962 8.000 -0.038 RESID 111 (S): N 115.990 115.990 111.797 4.193 RESID 111 (S): HA 4.345 4.345 4.124 0.221 RESID 111 (S): C 175.640 175.640 175.814 -0.174 RESID 111 (S): CA 60.490 60.490 60.522 -0.032 RESID 111 (S): CB 63.225 63.225 62.849 0.376 RESID 111 (S): H 8.067 8.067 8.676 -0.609 RESID 112 (K): N 120.764 120.764 122.696 -1.932 RESID 112 (K): HA 4.314 4.314 4.179 0.135 RESID 112 (K): C 176.940 176.940 178.470 -1.530 RESID 112 (K): CA 56.927 56.927 58.431 -1.504 RESID 112 (K): CB 32.559 32.559 32.600 -0.041 RESID 112 (K): H 7.734 7.734 7.751 -0.017 RESID 113 (K): N 119.910 119.910 117.961 1.949 RESID 113 (K): HA 4.247 4.247 4.204 0.043 RESID 113 (K): C 176.870 176.870 178.229 -1.359 RESID 113 (K): CA 57.011 57.011 58.182 -1.171 RESID 113 (K): CB 32.518 32.518 32.971 -0.453 RESID 113 (K): H 7.836 7.836 8.319 -0.483 RESID 114 (Q): N 120.303 120.303 112.730 7.573 RESID 114 (Q): HA 4.289 4.289 4.502 -0.213 RESID 114 (Q): CA 56.330 56.330 56.285 0.045 RESID 114 (Q): CB 29.180 29.180 29.604 -0.424 RESID 114 (Q): H 8.333 8.333 7.992 0.341 RESID 115 (R): N 121.335 121.335 121.661 -0.326 RESID 115 (R): HA 4.306 4.306 4.382 -0.076 RESID 115 (R): CA 56.610 56.610 55.784 0.826 RESID 115 (R): CB 30.640 30.640 30.301 0.339 RESID 115 (R): H 8.347 8.347 8.261 0.085 RESID 116 (N): HA 4.785 4.785 4.555 0.230 RESID 116 (N): C 175.130 175.130 175.221 -0.091 RESID 116 (N): CA 53.100 53.100 55.662 -2.562 RESID 116 (N): CB 39.090 39.090 38.518 0.572 RESID 117 (N): N 118.260 118.260 117.228 1.032 RESID 117 (N): HA 4.711 4.711 4.789 -0.078 RESID 117 (N): C 175.610 175.610 174.133 1.477 RESID 117 (N): CA 53.230 53.230 52.629 0.601 RESID 117 (N): CB 38.729 38.729 38.534 0.195 RESID 117 (N): H 8.428 8.428 8.076 0.352 RESID 118 (G): N 109.052 109.052 106.426 2.626 RESID 118 (G): C 174.210 174.210 175.074 -0.864 RESID 118 (G): CA 45.415 45.415 44.629 0.786 RESID 118 (G): H 8.486 8.486 8.132 0.354 RESID 119 (S): N 115.711 115.711 116.273 -0.562 RESID 119 (S): HA 4.450 4.450 4.257 0.193 RESID 119 (S): C 174.290 174.290 175.570 -1.280 RESID 119 (S): CA 58.450 58.450 59.885 -1.435 RESID 119 (S): CB 63.940 63.940 63.314 0.626 RESID 119 (S): H 8.027 8.027 8.512 -0.485 RESID 120 (K): N 122.990 122.990 118.321 4.669 RESID 120 (K): HA 4.313 4.313 4.169 0.144 RESID 120 (K): CA 56.070 56.070 57.166 -1.096 RESID 120 (K): CB 32.780 32.780 32.210 0.570 RESID 120 (K): H 8.446 8.446 7.719 0.727 RESID 121 (D): N 121.190 121.190 118.805 2.385 RESID 121 (D): HA 4.594 4.594 4.761 -0.167 RESID 121 (D): CA 54.800 54.800 52.128 2.672 RESID 121 (D): CB 41.770 41.770 42.918 -1.148 RESID 121 (D): H 8.194 8.194 7.709 0.485 RESID 122 (H): HA 4.839 4.839 4.357 0.482 RESID 122 (H): C 175.170 175.170 175.380 -0.210 RESID 122 (H): CA 56.490 56.490 57.999 -1.509 RESID 122 (H): CB 28.010 28.010 30.285 -2.276 RESID 123 (G): N 109.174 109.174 104.168 5.006 RESID 123 (G): C 175.700 175.700 172.274 3.426 RESID 123 (G): CA 47.260 47.260 44.657 2.603 RESID 123 (G): H 8.617 8.617 7.673 0.944 RESID 124 (D): N 120.900 120.900 118.575 2.325 RESID 124 (D): HA 4.435 4.435 4.841 -0.406 RESID 124 (D): C 176.890 176.890 176.969 -0.079 RESID 124 (D): CA 56.900 56.900 52.644 4.256 RESID 124 (D): CB 40.170 40.170 42.606 -2.436 RESID 124 (D): H 8.704 8.704 8.037 0.667 RESID 125 (G): N 109.476 109.476 113.558 -4.082 RESID 125 (G): C 174.840 174.840 175.912 -1.072 RESID 125 (G): CA 47.150 47.150 46.809 0.341 RESID 125 (G): H 8.436 8.436 8.586 -0.150 RESID 126 (I): N 121.826 121.826 120.553 1.273 RESID 126 (I): HA 3.657 3.657 3.832 -0.175 RESID 126 (I): C 179.600 179.600 176.774 2.826 RESID 126 (I): CA 66.200 66.200 64.295 1.905 RESID 126 (I): CB 38.080 38.080 37.398 0.682 RESID 126 (I): H 8.469 8.469 7.816 0.653 RESID 127 (L): N 119.710 119.710 119.391 0.319 RESID 127 (L): HA 4.228 4.228 4.117 0.111 RESID 127 (L): C 180.380 180.380 177.843 2.537 RESID 127 (L): CA 58.290 58.290 57.898 0.393 RESID 127 (L): CB 41.900 41.900 40.943 0.957 RESID 127 (L): H 7.955 7.955 7.612 0.343 RESID 128 (L): N 119.500 119.500 120.566 -1.066 RESID 128 (L): HA 4.222 4.222 4.002 0.220 RESID 128 (L): C 176.100 176.100 178.745 -2.645 RESID 128 (L): CA 57.840 57.840 57.770 0.070 RESID 128 (L): CB 42.300 42.300 41.927 0.373 RESID 128 (L): H 7.482 7.482 7.542 -0.060 RESID 129 (I): N 121.176 121.176 119.352 1.824 RESID 129 (I): HA 3.440 3.440 3.513 -0.073 RESID 129 (I): C 177.590 177.590 177.750 -0.160 RESID 129 (I): CA 66.530 66.530 65.694 0.836 RESID 129 (I): CB 38.090 38.090 37.541 0.548 RESID 129 (I): H 8.238 8.238 7.627 0.611 RESID 130 (D): N 120.580 120.580 119.984 0.596 RESID 130 (D): HA 4.561 4.561 4.344 0.217 RESID 130 (D): C 180.380 180.380 178.531 1.849 RESID 130 (D): CA 58.010 58.010 57.833 0.177 RESID 130 (D): CB 39.800 39.800 40.709 -0.909 RESID 130 (D): H 9.175 9.175 8.559 0.616 RESID 131 (S): N 117.055 117.055 115.750 1.305 RESID 131 (S): HA 4.350 4.350 4.211 0.139 RESID 131 (S): CA 61.610 61.610 62.078 -0.468 RESID 131 (S): CB 62.670 62.670 62.936 -0.266 RESID 131 (S): H 8.147 8.147 7.725 0.422 RESID 132 (E): N 125.100 125.100 121.955 3.145 RESID 132 (E): HA 4.076 4.076 4.051 0.025 RESID 132 (E): C 178.170 178.170 178.803 -0.633 RESID 132 (E): CA 58.250 58.250 59.085 -0.835 RESID 132 (E): CB 29.240 29.240 29.213 0.027 RESID 132 (E): H 7.992 7.992 8.174 -0.182 RESID 133 (I): N 126.599 126.599 120.637 5.962 RESID 133 (I): HA 3.418 3.418 3.878 -0.460 RESID 133 (I): C 177.100 177.100 177.576 -0.476 RESID 133 (I): CA 66.950 66.950 63.521 3.429 RESID 133 (I): CB 38.390 38.390 37.350 1.040 RESID 133 (I): H 9.336 9.336 8.065 1.271 RESID 134 (A): N 120.800 120.800 122.885 -2.085 RESID 134 (A): HA 4.192 4.192 3.966 0.226 RESID 134 (A): C 180.640 180.640 179.682 0.958 RESID 134 (A): CA 55.400 55.400 55.490 -0.090 RESID 134 (A): CB 17.460 17.460 18.151 -0.691 RESID 134 (A): H 7.846 7.846 8.421 -0.575 RESID 135 (R): N 118.650 118.650 118.371 0.279 RESID 135 (R): HA 3.970 3.970 4.003 -0.033 RESID 135 (R): C 178.830 178.830 178.950 -0.120 RESID 135 (R): CA 59.460 59.460 59.745 -0.285 RESID 135 (R): CB 31.040 31.040 30.269 0.771 RESID 135 (R): H 7.906 7.906 8.433 -0.527 RESID 136 (T): N 117.218 117.218 116.524 0.694 RESID 136 (T): HA 3.688 3.688 3.996 -0.308 RESID 136 (T): C 176.190 176.190 176.139 0.051 RESID 136 (T): CA 67.480 67.480 66.951 0.530 RESID 136 (T): CB 67.920 67.920 68.651 -0.731 RESID 136 (T): H 8.228 8.228 8.283 -0.055 RESID 137 (Y): N 121.070 121.070 121.280 -0.210 RESID 137 (Y): HA 4.060 4.060 4.263 -0.203 RESID 137 (Y): C 178.380 178.380 177.748 0.632 RESID 137 (Y): CA 62.860 62.860 61.069 1.791 RESID 137 (Y): CB 37.870 37.870 38.694 -0.825 RESID 137 (Y): H 8.485 8.485 7.988 0.497 RESID 138 (L): N 119.140 119.140 121.580 -2.440 RESID 138 (L): HA 4.030 4.030 4.133 -0.103 RESID 138 (L): CA 57.520 57.520 57.443 0.077 RESID 138 (L): CB 41.950 41.950 41.634 0.316 RESID 138 (L): H 7.524 7.524 8.508 -0.984 RESID 139 (L): N 119.980 119.980 118.535 1.445 RESID 139 (L): HA 3.967 3.967 3.932 0.035 RESID 139 (L): CA 57.310 57.310 57.146 0.164 RESID 139 (L): CB 41.490 41.490 41.545 -0.055 RESID 139 (L): H 7.608 7.608 8.257 -0.649 RESID 140 (K): N 118.940 118.940 117.253 1.687 RESID 140 (K): HA 3.691 3.691 3.971 -0.280 RESID 140 (K): CA 58.660 58.660 57.412 1.248 RESID 140 (K): CB 32.590 32.590 32.288 0.301 RESID 140 (K): H 7.858 7.858 7.447 0.411 RESID 141 (N): N 116.896 116.896 118.917 -2.021 RESID 141 (N): HA 4.551 4.551 4.730 -0.179 RESID 141 (N): CA 54.600 54.600 53.372 1.228 RESID 141 (N): CB 38.550 38.550 39.562 -1.012 RESID 141 (N): H 8.011 8.011 7.659 0.352 RESID 142 (D): N 120.270 120.270 119.898 0.372 RESID 142 (D): HA 4.562 4.562 4.506 0.056 RESID 142 (D): CA 55.800 55.800 54.608 1.192 RESID 142 (D): CB 40.920 40.920 41.517 -0.597 RESID 142 (D): H 8.012 8.012 8.297 -0.285 RESID 143 (L): N 120.828 120.828 123.666 -2.838 RESID 143 (L): HA 4.290 4.290 4.594 -0.304 RESID 143 (L): CA 56.490 56.490 54.139 2.351 RESID 143 (L): CB 42.370 42.370 45.627 -3.257 RESID 143 (L): H 7.844 7.844 8.080 -0.236 RESID 144 (V): N 119.340 119.340 126.296 -6.956 RESID 144 (V): HA 3.958 3.958 4.018 -0.060 RESID 144 (V): CA 63.680 63.680 63.390 0.290 RESID 144 (V): CB 32.170 32.170 31.944 0.226 RESID 144 (V): H 7.870 7.870 8.585 -0.715 RESID 145 (K): N 119.706 119.706 128.934 -9.228 RESID 145 (K): HA 4.219 4.219 3.997 0.222 RESID 145 (K): CA 57.090 57.090 58.623 -1.533 RESID 145 (K): CB 33.040 33.040 31.544 1.496 RESID 145 (K): H 8.029 8.029 8.882 -0.853 RESID 146 (A): N 123.501 123.501 123.163 0.338 RESID 146 (A): HA 4.238 4.238 4.090 0.148 RESID 146 (A): CA 53.170 53.170 55.138 -1.968 RESID 146 (A): CB 18.860 18.860 18.194 0.666 RESID 146 (A): H 8.113 8.113 8.426 -0.313 RESID 147 (R): N 119.440 119.440 117.480 1.960 RESID 147 (R): CA 56.950 56.950 58.516 -1.566 RESID 147 (R): CB 31.590 31.590 30.417 1.173 RESID 147 (R): H 8.148 8.148 8.062 0.086 RESID 148 (D): N 120.550 120.550 117.829 2.721 RESID 148 (D): HA 4.560 4.560 4.450 0.110 RESID 148 (D): CA 54.780 54.780 56.563 -1.783 RESID 148 (D): CB 40.880 40.880 41.116 -0.236 RESID 148 (D): H 8.241 8.241 7.738 0.503 RESID 149 (L): N 121.270 121.270 120.045 1.225 RESID 149 (L): HA 4.234 4.234 4.185 0.049 RESID 149 (L): CA 55.280 55.280 56.662 -1.382 RESID 149 (L): CB 42.004 42.004 43.078 -1.075 RESID 149 (L): H 7.975 7.975 7.978 -0.003 RESID 150 (L): N 119.970 119.970 116.938 3.032 RESID 150 (L): CA 55.500 55.500 54.341 1.159 RESID 150 (L): CB 42.430 42.430 44.065 -1.635 RESID 150 (L): H 7.882 7.882 7.930 -0.048 RESID 151 (D): N 120.490 120.490 125.285 -4.795 RESID 151 (D): HA 4.221 4.221 4.626 -0.405 RESID 151 (D): CA 55.020 55.020 55.357 -0.337 RESID 151 (D): CB 41.400 41.400 41.835 -0.435 RESID 151 (D): H 8.125 8.125 8.460 -0.335 RESID 152 (D): N 120.280 120.280 123.444 -3.164 RESID 152 (D): HA 4.563 4.563 4.711 -0.148 RESID 152 (D): CA 54.500 54.500 53.405 1.095 RESID 152 (D): CB 41.050 41.050 42.605 -1.555 RESID 152 (D): H 8.178 8.178 8.066 0.112 RESID 153 (L): N 121.736 121.736 119.855 1.881 RESID 153 (L): HA 4.241 4.241 4.546 -0.305 RESID 153 (L): CA 56.050 56.050 56.416 -0.366 RESID 153 (L): CB 42.040 42.040 41.366 0.674 RESID 153 (L): H 8.126 8.126 8.249 -0.123 RESID 155 (K): N 120.974 120.974 122.036 -1.062 RESID 155 (K): HA 4.309 4.309 4.305 0.004 RESID 155 (K): CA 56.100 56.100 56.597 -0.497 RESID 155 (K): CB 32.930 32.930 32.906 0.024 RESID 155 (K): H 7.969 7.969 8.562 -0.593 RESID 156 (T): N 114.520 114.520 112.842 1.678 RESID 156 (T): HA 4.290 4.290 4.451 -0.161 RESID 156 (T): CA 62.300 62.300 61.201 1.099 RESID 156 (T): CB 69.670 69.670 71.045 -1.375 RESID 156 (T): H 8.076 8.076 8.127 -0.051 RESID 157 (L): N 120.050 120.050 119.482 0.568 RESID 157 (L): HA 4.181 4.181 4.064 0.117 RESID 157 (L): CA 56.820 56.820 55.153 1.667 RESID 157 (L): CB 43.300 43.300 40.997 2.303 RESID 157 (L): H 8.304 8.304 8.485 -0.181 RESID 158 (D): N 124.410 124.410 119.811 4.599 RESID 158 (D): HA 4.511 4.511 4.491 0.020 RESID 158 (D): CA 54.680 54.680 54.976 -0.296 RESID 158 (D): CB 40.695 40.695 41.350 -0.655 RESID 158 (D): H 7.975 7.975 8.039 -0.064 RESID 159 (K): N 128.070 128.070 122.411 5.659 RESID 159 (K): HA 4.317 4.317 4.433 -0.116 RESID 159 (K): CA 56.140 56.140 56.155 -0.015 RESID 159 (K): CB 32.780 32.780 32.179 0.601 RESID 159 (K): H 7.965 7.965 8.331 -0.366 N HA C CA CB H RESID 3 (N): -2.856 -0.178 2.422 0.284 -2.029 0.696 RESID 4 (N): -0.517 0.154 0.164 1.378 -1.567 -0.108 RESID 5 (H): -2.087 0.350 -1.024 -1.632 -0.286 -0.131 RESID 6 (E): 1.567 0.059 -0.947 -0.841 0.136 -0.466 RESID 7 (I): -0.634 0.024 -0.974 -0.979 0.082 0.522 RESID 8 (D): -0.545 -0.029 0.478 -0.609 -0.200 0.078 RESID 9 (T): -0.299 -0.126 -0.059 -0.570 -0.098 -0.026 RESID 10 (I): 0.949 0.188 2.434 -2.114 0.420 -0.057 RESID 11 (L): -2.284 0.279 -0.310 -0.543 0.833 -0.337 RESID 12 (S): -0.659 -0.184 0.135 -0.496 -0.581 0.017 RESID 13 (T): -2.975 -0.065 0.037 -0.704 0.182 -0.231 RESID 14 (L): -1.996 0.299 -1.227 -0.832 0.379 -0.950 RESID 15 (R): 2.935 -1.733 -0.489 0.140 -0.609 -0.056 RESID 16 (M): -2.645 -0.239 0.190 -0.394 -0.622 -0.796 RESID 17 (E): -1.659 -0.101 -0.850 -0.995 1.006 -1.064 RESID 18 (A): 0.084 0.003 -0.183 -0.543 0.882 -0.482 RESID 19 (D): 2.232 -0.064 ----- 0.526 1.393 0.186 RESID 20 (P): ----- -0.554 0.948 -0.300 0.246 ----- RESID 21 (S): 0.335 -0.034 0.142 0.012 -0.371 0.422 RESID 22 (L): -1.621 0.525 0.791 -1.364 1.316 0.501 RESID 23 (H): 2.442 -0.029 ----- -0.089 1.224 0.066 RESID 24 (P): ----- -0.124 0.431 0.360 -0.190 ----- RESID 25 (L): -5.273 -0.434 -1.341 -0.529 -0.512 -0.680 RESID 26 (F): -2.278 -0.847 0.480 2.259 0.411 -1.415 RESID 27 (E): -0.267 -0.010 0.173 -0.521 -0.042 -0.745 RESID 28 (Q): 0.152 -0.796 -1.116 0.157 -1.581 -0.885 RESID 29 (F): -4.842 0.190 0.296 -4.867 -1.700 0.425 RESID 30 (E): -4.598 0.005 -0.514 -0.216 0.626 -1.378 RESID 31 (K): -0.415 0.225 0.072 0.255 1.214 -0.411 RESID 32 (F): -3.252 0.376 0.432 -3.209 -0.205 0.759 RESID 33 (Y): -0.647 -0.247 0.176 2.464 1.240 0.184 RESID 34 (E): -0.291 -0.436 0.002 0.898 -0.444 0.341 RESID 35 (E): -2.870 -0.113 -1.538 0.382 0.784 0.115 RESID 36 (K): -2.163 -1.280 0.012 -1.160 2.607 -0.460 RESID 37 (L): -0.569 -0.136 0.205 -1.121 -1.530 -0.624 RESID 38 (W): -1.863 0.462 0.875 -1.248 1.113 -1.052 RESID 39 (F): 2.576 0.181 1.580 -0.132 -1.059 0.678 RESID 40 (Q): 3.837 -0.114 0.665 1.590 -2.247 0.720 RESID 41 (L): -2.727 0.213 0.109 -0.337 -0.137 0.075 RESID 42 (S): 0.341 0.177 -0.540 -1.341 -0.026 0.319 RESID 43 (E): 1.187 0.150 -1.266 0.952 0.994 -0.403 RESID 44 (S): 0.690 0.025 -0.256 1.390 -0.062 -0.120 RESID 45 (L): 0.302 0.012 0.212 0.264 -1.344 0.244 RESID 46 (T): 3.255 -0.113 -1.169 -0.090 0.604 0.549 RESID 47 (K): -2.736 0.034 1.165 -0.036 -0.044 -0.327 RESID 48 (F): -0.030 -0.159 0.450 1.916 0.850 -0.101 RESID 49 (F): -2.063 -0.297 -2.408 3.139 -0.570 0.808 RESID 50 (D): -3.810 0.605 0.772 -1.087 0.355 -0.168 RESID 51 (D): 5.217 -0.126 3.032 1.520 -0.234 -0.042 RESID 52 (A): 8.529 -0.243 1.078 2.141 -0.054 0.784 RESID 53 (K): -1.950 0.241 2.479 -0.320 0.479 1.143 RESID 54 (S): 3.687 -0.897 -0.177 1.388 0.221 1.145 RESID 55 (T): -2.470 -0.411 ----- 1.097 -0.066 -0.475 RESID 56 (P): ----- 0.152 -1.066 0.531 0.298 ----- RESID 57 (L): -3.432 0.370 -1.692 -2.605 3.613 0.508 RESID 58 (R): -0.993 -0.427 -1.883 3.535 1.074 -0.338 RESID 59 (L): -1.614 0.261 0.072 -0.179 -0.237 1.180 RESID 60 (R): -1.326 0.275 1.067 -0.150 0.488 0.549 RESID 61 (L): 1.371 -0.022 1.166 -0.011 -0.265 0.698 RESID 62 (Y): 3.364 -0.079 -1.156 1.365 0.235 0.750 RESID 63 (D): -0.432 0.205 0.962 -0.127 0.478 0.805 RESID 64 (N): -2.180 -0.092 -0.224 1.752 0.817 0.546 RESID 65 (F): -0.203 0.062 -2.110 -0.962 0.728 0.098 RESID 66 (V): -3.194 0.027 -0.920 -0.824 -1.115 -0.929 RESID 67 (S): -4.869 -0.375 -0.871 -0.449 0.397 -0.102 RESID 68 (K): -0.888 0.081 0.786 -0.938 -1.219 -0.342 RESID 69 (F): 1.746 0.388 0.289 0.912 -0.238 0.179 RESID 70 (Y): -1.417 -0.138 -2.834 -0.764 0.477 -0.507 RESID 71 (D): -3.640 0.094 -1.175 -2.956 -0.070 0.106 RESID 72 (K): -0.878 -0.472 -0.827 -1.383 0.003 -0.056 RESID 73 (I): -1.196 -0.133 -0.024 -0.185 -0.892 -0.772 RESID 74 (N): 3.272 -0.323 0.364 2.283 0.745 -0.207 RESID 75 (Q): 0.811 0.646 -0.852 0.558 1.164 0.351 RESID 76 (L): -0.739 0.036 0.794 0.538 -0.774 -0.172 RESID 77 (S): 0.892 0.175 -3.065 1.053 -0.275 0.132 RESID 78 (V): -2.599 -0.545 0.116 1.725 0.301 -0.099 RESID 79 (V): -1.916 -0.276 -0.310 0.861 1.238 0.036 RESID 80 (K): -2.051 -0.010 1.060 0.856 -0.146 0.026 RESID 81 (Y): 2.906 -0.638 0.645 -2.475 -1.785 1.205 RESID 82 (L): 2.056 -0.777 0.080 0.257 -2.039 0.389 RESID 83 (L): -0.673 -0.154 -0.963 0.782 -0.566 0.147 RESID 84 (A): -1.723 0.258 0.300 -0.945 0.781 0.028 RESID 85 (S): 0.800 0.063 -2.779 -1.321 0.368 0.120 RESID 86 (L): -4.297 0.016 -0.468 -2.666 0.633 -0.832 RESID 87 (K): 2.933 -0.061 -2.590 1.133 0.501 -1.257 RESID 88 (D): -2.759 0.182 -2.608 -1.924 -0.024 0.595 RESID 89 (S): 0.657 0.014 1.284 -1.000 0.054 -0.355 RESID 90 (K): 9.643 0.398 0.227 -1.984 2.740 1.111 RESID 91 (D): 1.610 0.416 -0.447 -2.186 -1.117 0.573 RESID 92 (F): -0.276 -0.457 ----- 3.766 0.589 -0.542 RESID 93 (D): -3.197 -0.324 1.688 1.523 -2.055 -0.848 RESID 94 (E): 1.491 0.107 -0.281 -0.519 -0.041 -1.015 RESID 95 (S): -0.328 0.087 -1.246 0.673 -0.822 -0.627 RESID 96 (L): -1.896 -0.180 -0.347 0.634 -0.109 0.752 RESID 97 (K): 0.281 0.149 -0.482 -0.616 -0.546 -0.307 RESID 98 (Y): -1.450 -0.128 1.815 0.953 0.912 -0.600 RESID 99 (L): 2.204 -0.031 -1.643 1.309 0.487 0.341 RESID 100 (D): -1.515 0.027 1.876 -0.689 0.000 -0.006 RESID 101 (D): -0.042 -0.054 0.084 -0.309 -0.694 0.566 RESID 102 (L): -0.005 -0.032 0.224 -0.464 -2.070 -0.724 RESID 103 (K): -0.074 -0.447 -1.248 0.926 -0.177 -0.170 RESID 104 (A): -1.849 0.078 -0.328 0.141 -0.422 0.244 RESID 105 (Q): 2.488 -0.079 1.261 0.651 -0.259 -0.209 RESID 106 (F): 0.968 -0.297 -0.247 -2.294 -1.545 0.627 RESID 107 (Q): -2.889 0.024 1.156 -0.226 -0.092 0.108 RESID 108 (E): 1.589 -0.041 2.119 0.418 -0.515 -0.090 RESID 109 (L): 2.474 -0.603 2.730 3.879 -0.846 0.352 RESID 110 (D): -3.253 0.264 0.349 -1.960 -0.901 -0.038 RESID 111 (S): 4.193 0.221 -0.174 -0.032 0.376 -0.609 RESID 112 (K): -1.932 0.135 -1.530 -1.504 -0.041 -0.017 RESID 113 (K): 1.949 0.043 -1.359 -1.171 -0.453 -0.483 RESID 114 (Q): 7.573 -0.213 ----- 0.045 -0.424 0.341 RESID 115 (R): -0.326 -0.076 ----- 0.826 0.339 0.085 RESID 116 (N): ----- 0.230 -0.091 -2.562 0.572 ----- RESID 117 (N): 1.032 -0.078 1.477 0.601 0.195 0.352 RESID 118 (G): 2.626 ----- -0.864 0.786 ----- 0.354 RESID 119 (S): -0.562 0.193 -1.280 -1.435 0.626 -0.485 RESID 120 (K): 4.669 0.144 ----- -1.096 0.570 0.727 RESID 121 (D): 2.385 -0.167 ----- 2.672 -1.148 0.485 RESID 122 (H): ----- 0.482 -0.210 -1.509 -2.276 ----- RESID 123 (G): 5.006 ----- 3.426 2.603 ----- 0.944 RESID 124 (D): 2.325 -0.406 -0.079 4.256 -2.436 0.667 RESID 125 (G): -4.082 ----- -1.072 0.341 ----- -0.150 RESID 126 (I): 1.273 -0.175 2.826 1.905 0.682 0.653 RESID 127 (L): 0.319 0.111 2.537 0.393 0.957 0.343 RESID 128 (L): -1.066 0.220 -2.645 0.070 0.373 -0.060 RESID 129 (I): 1.824 -0.073 -0.160 0.836 0.548 0.611 RESID 130 (D): 0.596 0.217 1.849 0.177 -0.909 0.616 RESID 131 (S): 1.305 0.139 ----- -0.468 -0.266 0.422 RESID 132 (E): 3.145 0.025 -0.633 -0.835 0.027 -0.182 RESID 133 (I): 5.962 -0.460 -0.476 3.429 1.040 1.271 RESID 134 (A): -2.085 0.226 0.958 -0.090 -0.691 -0.575 RESID 135 (R): 0.279 -0.033 -0.120 -0.285 0.771 -0.527 RESID 136 (T): 0.694 -0.308 0.051 0.530 -0.731 -0.055 RESID 137 (Y): -0.210 -0.203 0.632 1.791 -0.825 0.497 RESID 138 (L): -2.440 -0.103 ----- 0.077 0.316 -0.984 RESID 139 (L): 1.445 0.035 ----- 0.164 -0.055 -0.649 RESID 140 (K): 1.687 -0.280 ----- 1.248 0.301 0.411 RESID 141 (N): -2.021 -0.179 ----- 1.228 -1.012 0.352 RESID 142 (D): 0.372 0.056 ----- 1.192 -0.597 -0.285 RESID 143 (L): -2.838 -0.304 ----- 2.351 -3.257 -0.236 RESID 144 (V): -6.956 -0.060 ----- 0.290 0.226 -0.715 RESID 145 (K): -9.228 0.222 ----- -1.533 1.496 -0.853 RESID 146 (A): 0.338 0.148 ----- -1.968 0.666 -0.313 RESID 147 (R): 1.960 ----- ----- -1.566 1.173 0.086 RESID 148 (D): 2.721 0.110 ----- -1.783 -0.236 0.503 RESID 149 (L): 1.225 0.049 ----- -1.382 -1.075 -0.003 RESID 150 (L): 3.032 ----- ----- 1.159 -1.635 -0.048 RESID 151 (D): -4.795 -0.405 ----- -0.337 -0.435 -0.335 RESID 152 (D): -3.164 -0.148 ----- 1.095 -1.555 0.112 RESID 153 (L): 1.881 -0.305 ----- -0.366 0.674 -0.123 RESID 155 (K): -1.062 0.004 ----- -0.497 0.024 -0.593 RESID 156 (T): 1.678 -0.161 ----- 1.099 -1.375 -0.051 RESID 157 (L): 0.568 0.117 ----- 1.667 2.303 -0.181 RESID 158 (D): 4.599 0.020 ----- -0.296 -0.655 -0.064 RESID 159 (K): 5.659 -0.116 ----- -0.015 0.601 -0.366 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 152 Average Difference: 0.065 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 157 Average Difference: 0.057 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 127 Average Difference: 0.010 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 157 Average Difference: -0.047 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 154 Average Difference: 0.071 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 152 Average Difference: 0.002 +/- 0.561 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 118.819 2.041 RESID 2 (F): HA 4.669 4.669 4.862 -0.193 RESID 2 (F): C 175.375 175.375 176.473 -1.098 RESID 2 (F): CA 57.420 57.420 57.317 0.103 RESID 2 (F): CB 39.560 39.560 41.258 -1.698 RESID 2 (F): H 8.310 8.310 8.395 -0.085 RESID 3 (N): N 120.218 120.218 121.725 -1.507 RESID 3 (N): HA 4.660 4.660 4.699 -0.039 RESID 3 (N): C 174.878 174.878 175.156 -0.278 RESID 3 (N): CA 53.830 53.830 52.684 1.146 RESID 3 (N): CB 39.494 39.494 36.718 2.776 RESID 3 (N): H 8.600 8.600 9.069 -0.469 RESID 4 (N): N 119.180 119.180 120.508 -1.328 RESID 4 (N): HA 4.661 4.661 4.436 0.225 RESID 4 (N): C 175.395 175.395 176.588 -1.193 RESID 4 (N): CA 54.060 54.060 56.562 -2.502 RESID 4 (N): CB 38.590 38.590 38.747 -0.157 RESID 4 (N): H 8.509 8.509 8.354 0.155 RESID 5 (H): N 119.307 119.307 118.673 0.634 RESID 5 (H): HA 4.605 4.605 4.405 0.200 RESID 5 (H): C 176.254 176.254 177.635 -1.381 RESID 5 (H): CA 57.540 57.540 58.894 -1.354 RESID 5 (H): CB 29.730 29.730 29.537 0.193 RESID 5 (H): H 8.463 8.463 8.676 -0.213 RESID 6 (E): N 121.109 121.109 119.527 1.582 RESID 6 (E): HA 4.203 4.203 4.109 0.094 RESID 6 (E): C 178.146 178.146 179.223 -1.077 RESID 6 (E): CA 58.250 58.250 59.239 -0.988 RESID 6 (E): CB 29.800 29.800 29.713 0.087 RESID 6 (E): H 8.416 8.416 7.946 0.470 RESID 7 (I): N 119.745 119.745 120.444 -0.699 RESID 7 (I): HA 3.883 3.883 3.741 0.142 RESID 7 (I): C 176.770 176.770 178.113 -1.343 RESID 7 (I): CA 62.600 62.600 64.017 -1.417 RESID 7 (I): CB 37.050 37.050 36.613 0.437 RESID 7 (I): H 8.218 8.218 8.090 0.128 RESID 8 (D): N 120.081 120.081 120.588 -0.507 RESID 8 (D): HA 4.333 4.333 4.321 0.012 RESID 8 (D): C 178.870 178.870 178.381 0.489 RESID 8 (D): CA 57.170 57.170 58.144 -0.974 RESID 8 (D): CB 40.700 40.700 40.945 -0.245 RESID 8 (D): H 8.415 8.415 8.667 -0.252 RESID 9 (T): N 115.764 115.764 116.025 -0.261 RESID 9 (T): HA 4.035 4.035 4.084 -0.049 RESID 9 (T): C 176.620 176.620 176.577 0.043 RESID 9 (T): CA 65.760 65.760 66.870 -1.110 RESID 9 (T): CB 68.760 68.760 68.895 -0.135 RESID 9 (T): H 8.026 8.026 7.605 0.421 RESID 10 (I): N 123.792 123.792 122.936 0.856 RESID 10 (I): HA 3.836 3.836 3.662 0.174 RESID 10 (I): C 179.750 179.750 177.436 2.314 RESID 10 (I): CA 63.730 63.730 65.891 -2.161 RESID 10 (I): CB 38.240 38.240 38.092 0.148 RESID 10 (I): H 7.977 7.977 8.558 -0.581 RESID 11 (L): N 117.855 117.855 120.032 -2.177 RESID 11 (L): HA 3.979 3.979 3.876 0.103 RESID 11 (L): C 178.950 178.950 178.478 0.472 RESID 11 (L): CA 57.840 57.840 57.717 0.123 RESID 11 (L): CB 41.360 41.360 41.560 -0.200 RESID 11 (L): H 8.301 8.301 8.532 -0.231 RESID 12 (S): N 114.650 114.650 115.580 -0.930 RESID 12 (S): HA 3.935 3.935 4.100 -0.165 RESID 12 (S): C 176.870 176.870 176.677 0.193 RESID 12 (S): CA 62.000 62.000 62.569 -0.569 RESID 12 (S): CB 62.290 62.290 62.725 -0.435 RESID 12 (S): H 8.304 8.304 8.224 0.080 RESID 13 (T): N 117.362 117.362 119.997 -2.635 RESID 13 (T): HA 3.907 3.907 4.000 -0.093 RESID 13 (T): C 176.600 176.600 176.403 0.197 RESID 13 (T): CA 66.290 66.290 66.573 -0.283 RESID 13 (T): CB 68.950 68.950 68.713 0.237 RESID 13 (T): H 7.881 7.881 7.848 0.033 RESID 14 (L): N 120.121 120.121 122.020 -1.899 RESID 14 (L): HA 4.216 4.216 3.738 0.478 RESID 14 (L): C 177.610 177.610 178.507 -0.897 RESID 14 (L): CA 57.620 57.620 58.160 -0.540 RESID 14 (L): CB 41.830 41.830 41.157 0.673 RESID 14 (L): H 7.537 7.537 8.478 -0.941 RESID 15 (R): N 119.710 119.710 118.482 1.228 RESID 15 (R): HA 2.303 2.303 3.838 -1.535 RESID 15 (R): C 177.650 177.650 178.009 -0.359 RESID 15 (R): CA 59.050 59.050 58.886 0.164 RESID 15 (R): CB 29.780 29.780 30.446 -0.666 RESID 15 (R): H 8.026 8.026 7.919 0.107 RESID 16 (M): N 113.235 113.235 115.853 -2.618 RESID 16 (M): HA 4.083 4.083 4.318 -0.235 RESID 16 (M): C 177.880 177.880 177.734 0.146 RESID 16 (M): CA 57.670 57.670 58.036 -0.366 RESID 16 (M): CB 32.250 32.250 32.792 -0.542 RESID 16 (M): H 7.189 7.189 7.938 -0.749 RESID 17 (E): N 116.908 116.908 118.250 -1.342 RESID 17 (E): HA 4.289 4.289 4.360 -0.071 RESID 17 (E): C 176.330 176.330 176.989 -0.659 RESID 17 (E): CA 56.400 56.400 57.318 -0.918 RESID 17 (E): CB 31.660 31.660 30.604 1.056 RESID 17 (E): H 7.148 7.148 7.977 -0.829 RESID 18 (A): N 122.694 122.694 121.600 1.094 RESID 18 (A): HA 4.318 4.318 4.219 0.099 RESID 18 (A): C 176.850 176.850 177.159 -0.309 RESID 18 (A): CA 51.490 51.490 51.928 -0.438 RESID 18 (A): CB 21.132 21.132 19.857 1.275 RESID 18 (A): H 7.531 7.531 7.778 -0.247 RESID 19 (D): N 123.564 123.564 122.195 1.369 RESID 19 (D): HA 4.662 4.662 4.737 -0.075 RESID 19 (D): CA 53.170 53.170 52.567 0.603 RESID 19 (D): CB 43.650 43.650 42.484 1.166 RESID 19 (D): H 8.728 8.728 8.068 0.660 RESID 20 (P): HA 2.507 2.507 3.171 -0.664 RESID 20 (P): C 178.873 178.873 178.032 0.841 RESID 20 (P): CA 64.314 64.314 64.647 -0.333 RESID 20 (P): CB 31.850 31.850 31.696 0.154 RESID 21 (S): N 115.315 115.315 114.897 0.418 RESID 21 (S): HA 4.132 4.132 4.159 -0.027 RESID 21 (S): C 176.140 176.140 175.838 0.302 RESID 21 (S): CA 61.561 61.561 61.450 0.111 RESID 21 (S): CB 62.602 62.602 62.959 -0.357 RESID 21 (S): H 8.673 8.673 8.641 0.032 RESID 22 (L): N 118.660 118.660 120.080 -1.420 RESID 22 (L): HA 4.592 4.592 4.061 0.531 RESID 22 (L): C 178.530 178.530 177.637 0.893 RESID 22 (L): CA 54.410 54.410 55.722 -1.312 RESID 22 (L): CB 42.960 42.960 41.592 1.368 RESID 22 (L): H 8.408 8.408 7.827 0.581 RESID 23 (H): N 121.418 121.418 119.191 2.227 RESID 23 (H): HA 4.571 4.571 4.446 0.125 RESID 23 (H): CA 61.010 61.010 61.155 -0.145 RESID 23 (H): CB 28.960 28.960 27.568 1.392 RESID 23 (H): H 7.945 7.945 7.821 0.124 RESID 24 (P): HA 4.360 4.360 4.210 0.150 RESID 24 (P): C 179.200 179.200 178.206 0.994 RESID 24 (P): CA 66.250 66.250 66.301 -0.051 RESID 24 (P): CB 31.370 31.370 31.271 0.099 RESID 25 (L): N 114.512 114.512 118.422 -3.910 RESID 25 (L): HA 3.683 3.683 4.067 -0.384 RESID 25 (L): C 177.400 177.400 178.489 -1.089 RESID 25 (L): CA 57.151 57.151 57.601 -0.450 RESID 25 (L): CB 40.740 40.740 41.572 -0.831 RESID 25 (L): H 7.201 7.201 7.778 -0.577 RESID 26 (F): N 115.083 115.083 118.246 -3.163 RESID 26 (F): HA 3.379 3.379 4.185 -0.806 RESID 26 (F): C 178.470 178.470 178.001 0.469 RESID 26 (F): CA 62.290 62.290 61.012 1.278 RESID 26 (F): CB 38.503 38.503 37.918 0.585 RESID 26 (F): H 7.249 7.249 8.075 -0.826 RESID 27 (E): N 119.115 119.115 119.769 -0.654 RESID 27 (E): HA 4.000 4.000 4.094 -0.094 RESID 27 (E): C 179.180 179.180 179.345 -0.165 RESID 27 (E): CA 59.310 59.310 59.859 -0.549 RESID 27 (E): CB 29.160 29.160 28.619 0.541 RESID 27 (E): H 7.303 7.303 8.367 -1.064 RESID 28 (Q): N 119.304 119.304 119.205 0.099 RESID 28 (Q): HA 3.273 3.273 4.070 -0.797 RESID 28 (Q): C 177.270 177.270 178.634 -1.364 RESID 28 (Q): CA 58.750 58.750 58.622 0.128 RESID 28 (Q): CB 26.840 26.840 28.718 -1.878 RESID 28 (Q): H 7.099 7.099 7.726 -0.627 RESID 29 (F): N 117.236 117.236 122.081 -4.845 RESID 29 (F): HA 4.515 4.515 4.276 0.239 RESID 29 (F): C 177.500 177.500 177.133 0.367 RESID 29 (F): CA 56.550 56.550 61.627 -5.077 RESID 29 (F): CB 37.650 37.650 39.342 -1.692 RESID 29 (F): H 8.522 8.522 8.577 -0.055 RESID 30 (E): N 115.350 115.350 120.125 -4.775 RESID 30 (E): HA 3.832 3.832 4.041 -0.209 RESID 30 (E): C 177.860 177.860 178.750 -0.890 RESID 30 (E): CA 59.610 59.610 60.102 -0.492 RESID 30 (E): CB 30.210 30.210 29.677 0.533 RESID 30 (E): H 7.331 7.331 8.756 -1.425 RESID 31 (K): N 118.781 118.781 119.803 -1.022 RESID 31 (K): HA 4.066 4.066 4.014 0.052 RESID 31 (K): C 178.590 178.590 178.855 -0.265 RESID 31 (K): CA 58.790 58.790 58.935 -0.145 RESID 31 (K): CB 32.670 32.670 31.778 0.892 RESID 31 (K): H 7.571 7.571 8.063 -0.492 RESID 32 (F): N 115.669 115.669 117.485 -1.816 RESID 32 (F): HA 4.549 4.549 4.294 0.255 RESID 32 (F): C 178.050 178.050 177.756 0.294 RESID 32 (F): CA 58.010 58.010 59.979 -1.969 RESID 32 (F): CB 38.170 38.170 38.465 -0.295 RESID 32 (F): H 8.930 8.930 8.558 0.372 RESID 33 (Y): N 118.327 118.327 120.800 -2.473 RESID 33 (Y): HA 3.809 3.809 3.855 -0.046 RESID 33 (Y): C 178.300 178.300 177.600 0.700 RESID 33 (Y): CA 61.920 61.920 61.274 0.646 RESID 33 (Y): CB 38.700 38.700 38.096 0.604 RESID 33 (Y): H 8.079 8.079 8.247 -0.168 RESID 34 (E): N 121.381 121.381 119.781 1.600 RESID 34 (E): HA 3.822 3.822 3.020 0.802 RESID 34 (E): C 178.400 178.400 178.037 0.363 RESID 34 (E): CA 59.640 59.640 58.270 1.370 RESID 34 (E): CB 29.035 29.035 29.355 -0.320 RESID 34 (E): H 8.034 8.034 8.082 -0.048 RESID 35 (E): N 114.457 114.457 117.056 -2.599 RESID 35 (E): HA 4.099 4.099 4.206 -0.107 RESID 35 (E): C 174.250 174.250 175.604 -1.354 RESID 35 (E): CA 56.050 56.050 56.220 -0.170 RESID 35 (E): CB 30.290 30.290 29.747 0.544 RESID 35 (E): H 7.775 7.775 7.610 0.165 RESID 36 (K): N 116.469 116.469 117.684 -1.215 RESID 36 (K): HA 1.932 1.932 3.153 -1.221 RESID 36 (K): C 174.800 174.800 174.945 -0.145 RESID 36 (K): CA 55.810 55.810 57.046 -1.236 RESID 36 (K): CB 32.640 32.640 30.318 2.322 RESID 36 (K): H 7.211 7.211 7.499 -0.288 RESID 37 (L): N 120.632 120.632 120.683 -0.051 RESID 37 (L): HA 4.378 4.378 4.385 -0.007 RESID 37 (L): C 177.040 177.040 176.747 0.293 RESID 37 (L): CA 51.720 51.720 52.737 -1.017 RESID 37 (L): CB 39.610 39.610 40.224 -0.614 RESID 37 (L): H 7.888 7.888 8.448 -0.560 RESID 38 (W): N 120.793 120.793 121.994 -1.201 RESID 38 (W): HA 4.300 4.300 3.744 0.556 RESID 38 (W): C 178.610 178.610 177.968 0.642 RESID 38 (W): CA 59.180 59.180 60.071 -0.891 RESID 38 (W): CB 30.350 30.350 28.553 1.797 RESID 38 (W): H 6.682 6.682 6.982 -0.300 RESID 39 (F): N 120.261 120.261 115.514 4.747 RESID 39 (F): HA 4.346 4.346 4.633 -0.287 RESID 39 (F): C 178.660 178.660 178.043 0.617 RESID 39 (F): CA 61.920 61.920 60.375 1.545 RESID 39 (F): CB 38.090 38.090 38.212 -0.122 RESID 39 (F): H 8.994 8.994 7.839 1.155 RESID 40 (Q): N 122.518 122.518 118.655 3.863 RESID 40 (Q): HA 3.660 3.660 3.909 -0.249 RESID 40 (Q): C 178.620 178.620 178.347 0.273 RESID 40 (Q): CA 59.880 59.880 57.406 2.474 RESID 40 (Q): CB 25.511 25.511 27.217 -1.706 RESID 40 (Q): H 8.455 8.455 7.651 0.804 RESID 41 (L): N 119.549 119.549 122.793 -3.244 RESID 41 (L): HA 4.354 4.354 4.105 0.249 RESID 41 (L): C 178.570 178.570 178.109 0.461 RESID 41 (L): CA 58.200 58.200 58.442 -0.242 RESID 41 (L): CB 41.620 41.620 41.572 0.048 RESID 41 (L): H 8.560 8.560 8.502 0.058 RESID 42 (S): N 115.395 115.395 114.249 1.146 RESID 42 (S): HA 4.554 4.554 4.390 0.164 RESID 42 (S): C 176.160 176.160 176.962 -0.802 RESID 42 (S): CA 61.680 61.680 61.592 0.088 RESID 42 (S): CB 62.800 62.800 63.282 -0.482 RESID 42 (S): H 8.538 8.538 8.355 0.183 RESID 43 (E): N 124.101 124.101 122.569 1.532 RESID 43 (E): HA 4.152 4.152 4.172 -0.020 RESID 43 (E): C 177.360 177.360 178.881 -1.521 RESID 43 (E): CA 60.190 60.190 59.182 1.008 RESID 43 (E): CB 29.750 29.750 29.148 0.602 RESID 43 (E): H 7.823 7.823 8.091 -0.268 RESID 44 (S): N 118.030 118.030 117.603 0.427 RESID 44 (S): HA 4.373 4.373 4.298 0.075 RESID 44 (S): C 176.600 176.600 176.821 -0.221 RESID 44 (S): CA 63.680 63.680 62.233 1.447 RESID 44 (S): CB 63.200 63.200 63.206 -0.006 RESID 44 (S): H 8.275 8.275 8.321 -0.046 RESID 45 (L): N 122.600 122.600 122.551 0.049 RESID 45 (L): HA 4.005 4.005 4.197 -0.192 RESID 45 (L): C 178.640 178.640 178.140 0.500 RESID 45 (L): CA 58.240 58.240 57.915 0.325 RESID 45 (L): CB 40.420 40.420 41.912 -1.492 RESID 45 (L): H 8.931 8.931 8.720 0.211 RESID 46 (T): N 119.400 119.400 116.942 2.458 RESID 46 (T): HA 4.269 4.269 4.207 0.062 RESID 46 (T): C 175.550 175.550 176.579 -1.029 RESID 46 (T): CA 67.630 67.630 67.804 -0.174 RESID 46 (T): CB 69.180 69.180 68.728 0.452 RESID 46 (T): H 8.965 8.965 8.485 0.480 RESID 47 (K): N 119.092 119.092 121.398 -2.306 RESID 47 (K): HA 4.148 4.148 4.125 0.023 RESID 47 (K): C 179.140 179.140 178.413 0.727 RESID 47 (K): CA 59.600 59.600 59.240 0.360 RESID 47 (K): CB 32.380 32.380 32.363 0.017 RESID 47 (K): H 7.570 7.570 8.248 -0.678 RESID 48 (F): N 118.804 118.804 119.232 -0.428 RESID 48 (F): HA 3.895 3.895 4.201 -0.306 RESID 48 (F): C 177.500 177.500 176.801 0.699 RESID 48 (F): CA 62.250 62.250 58.084 4.166 RESID 48 (F): CB 40.060 40.060 39.283 0.777 RESID 48 (F): H 8.078 8.078 7.687 0.391 RESID 49 (F): N 118.774 118.774 121.186 -2.412 RESID 49 (F): HA 3.800 3.800 3.817 -0.017 RESID 49 (F): C 174.500 174.500 176.656 -2.156 RESID 49 (F): CA 63.160 63.160 60.728 2.432 RESID 49 (F): CB 38.850 38.850 39.241 -0.391 RESID 49 (F): H 9.302 9.302 8.616 0.686 RESID 50 (D): N 115.369 115.369 117.405 -2.036 RESID 50 (D): HA 4.754 4.754 4.191 0.563 RESID 50 (D): C 176.390 176.390 175.871 0.519 RESID 50 (D): CA 54.540 54.540 55.613 -1.073 RESID 50 (D): CB 41.590 41.590 41.355 0.235 RESID 50 (D): H 7.704 7.704 8.057 -0.353 RESID 51 (D): N 122.112 122.112 118.842 3.270 RESID 51 (D): HA 4.495 4.495 4.720 -0.225 RESID 51 (D): C 178.340 178.340 175.568 2.772 RESID 51 (D): CA 54.170 54.170 52.620 1.550 RESID 51 (D): CB 42.800 42.800 43.042 -0.242 RESID 51 (D): H 7.152 7.152 7.662 -0.510 RESID 52 (A): N 132.490 132.490 129.107 3.383 RESID 52 (A): HA 3.983 3.983 4.247 -0.264 RESID 52 (A): C 180.230 180.230 179.039 1.191 RESID 52 (A): CA 55.320 55.320 52.897 2.423 RESID 52 (A): CB 18.849 18.849 18.778 0.071 RESID 52 (A): H 9.237 9.237 8.633 0.604 RESID 53 (K): N 115.706 115.706 120.923 -5.217 RESID 53 (K): HA 4.198 4.198 4.069 0.129 RESID 53 (K): C 178.610 178.610 176.981 1.629 RESID 53 (K): CA 57.516 57.516 58.549 -1.033 RESID 53 (K): CB 32.541 32.541 32.470 0.071 RESID 53 (K): H 9.529 9.529 8.090 1.439 RESID 54 (S): N 113.307 113.307 111.125 2.182 RESID 54 (S): HA 3.820 3.820 4.778 -0.958 RESID 54 (S): C 175.130 175.130 173.948 1.182 RESID 54 (S): CA 58.380 58.380 57.836 0.544 RESID 54 (S): CB 63.740 63.740 64.368 -0.628 RESID 54 (S): H 8.475 8.475 8.415 0.060 RESID 55 (T): N 117.143 117.143 120.439 -3.296 RESID 55 (T): HA 3.570 3.570 3.994 -0.424 RESID 55 (T): CA 70.110 70.110 68.308 1.802 RESID 55 (T): CB 66.730 66.730 66.880 -0.150 RESID 55 (T): H 7.345 7.345 7.804 -0.459 RESID 56 (P): HA 4.685 4.685 4.265 0.420 RESID 56 (P): C 177.270 177.270 179.067 -1.797 RESID 56 (P): CA 65.560 65.560 65.941 -0.381 RESID 56 (P): CB 31.554 31.554 31.307 0.247 RESID 57 (L): N 116.602 116.602 118.613 -2.011 RESID 57 (L): HA 4.528 4.528 3.994 0.534 RESID 57 (L): C 176.870 176.870 178.805 -1.935 RESID 57 (L): CA 54.527 54.527 57.776 -3.248 RESID 57 (L): CB 44.870 44.870 41.365 3.505 RESID 57 (L): H 8.410 8.410 8.472 -0.062 RESID 58 (R): N 117.730 117.730 118.634 -0.904 RESID 58 (R): HA 3.816 3.816 4.133 -0.317 RESID 58 (R): C 176.710 176.710 178.700 -1.990 RESID 58 (R): CA 62.480 62.480 59.011 3.470 RESID 58 (R): CB 30.985 30.985 29.578 1.407 RESID 58 (R): H 7.307 7.307 8.228 -0.921 RESID 59 (L): N 119.360 119.360 121.081 -1.721 RESID 59 (L): HA 4.217 4.217 4.127 0.090 RESID 59 (L): C 178.830 178.830 178.265 0.565 RESID 59 (L): CA 58.230 58.230 58.694 -0.464 RESID 59 (L): CB 41.360 41.360 41.901 -0.541 RESID 59 (L): H 8.927 8.927 8.174 0.753 RESID 60 (R): N 117.051 117.051 118.959 -1.908 RESID 60 (R): HA 4.271 4.271 4.047 0.224 RESID 60 (R): C 179.900 179.900 178.931 0.969 RESID 60 (R): CA 59.480 59.480 59.305 0.175 RESID 60 (R): CB 30.650 30.650 29.809 0.841 RESID 60 (R): H 8.298 8.298 7.657 0.641 RESID 61 (L): N 121.560 121.560 120.330 1.230 RESID 61 (L): HA 3.980 3.980 4.044 -0.064 RESID 61 (L): C 180.120 180.120 178.400 1.720 RESID 61 (L): CA 58.330 58.330 57.838 0.492 RESID 61 (L): CB 41.640 41.640 41.291 0.349 RESID 61 (L): H 8.416 8.416 8.161 0.255 RESID 62 (Y): N 123.523 123.523 120.268 3.255 RESID 62 (Y): HA 3.949 3.949 4.048 -0.099 RESID 62 (Y): C 176.620 176.620 177.808 -1.188 RESID 62 (Y): CA 62.940 62.940 61.654 1.286 RESID 62 (Y): CB 38.540 38.540 38.366 0.174 RESID 62 (Y): H 9.475 9.475 8.575 0.900 RESID 63 (D): N 118.115 118.115 118.008 0.107 RESID 63 (D): HA 4.371 4.371 3.958 0.413 RESID 63 (D): C 178.850 178.850 177.353 1.497 RESID 63 (D): CA 57.250 57.250 57.223 0.027 RESID 63 (D): CB 41.830 41.830 41.160 0.670 RESID 63 (D): H 9.316 9.316 8.349 0.967 RESID 64 (N): N 112.269 112.269 113.304 -1.035 RESID 64 (N): HA 4.740 4.740 4.520 0.220 RESID 64 (N): C 173.600 173.600 176.109 -2.509 RESID 64 (N): CA 54.390 54.390 54.216 0.174 RESID 64 (N): CB 40.582 40.582 39.211 1.371 RESID 64 (N): H 8.247 8.247 7.468 0.779 RESID 65 (F): N 117.496 117.496 122.060 -4.564 RESID 65 (F): HA 4.951 4.951 4.163 0.788 RESID 65 (F): C 173.620 173.620 177.166 -3.546 RESID 65 (F): CA 58.411 58.411 60.829 -2.418 RESID 65 (F): CB 41.930 41.930 39.423 2.507 RESID 65 (F): H 7.862 7.862 7.616 0.246 RESID 66 (V): N 117.620 117.620 117.741 -0.121 RESID 66 (V): HA 2.413 2.413 2.365 0.048 RESID 66 (V): C 176.390 176.390 177.552 -1.162 RESID 66 (V): CA 65.490 65.490 65.423 0.067 RESID 66 (V): CB 30.340 30.340 30.498 -0.158 RESID 66 (V): H 7.831 7.831 8.445 -0.614 RESID 67 (S): N 110.222 110.222 115.939 -5.717 RESID 67 (S): HA 3.415 3.415 3.018 0.397 RESID 67 (S): C 174.940 174.940 176.193 -1.253 RESID 67 (S): CA 60.310 60.310 60.784 -0.474 RESID 67 (S): CB 62.740 62.740 62.269 0.471 RESID 67 (S): H 7.379 7.379 7.802 -0.423 RESID 68 (K): N 118.440 118.440 120.110 -1.670 RESID 68 (K): HA 4.138 4.138 4.131 0.007 RESID 68 (K): C 177.590 177.590 177.153 0.437 RESID 68 (K): CA 56.777 56.777 57.141 -0.364 RESID 68 (K): CB 31.650 31.650 31.964 -0.314 RESID 68 (K): H 7.125 7.125 7.282 -0.157 RESID 69 (F): N 113.589 113.589 112.413 1.176 RESID 69 (F): HA 4.838 4.838 4.482 0.356 RESID 69 (F): C 175.910 175.910 175.877 0.033 RESID 69 (F): CA 56.180 56.180 54.879 1.301 RESID 69 (F): CB 37.750 37.750 37.363 0.387 RESID 69 (F): H 7.276 7.276 7.206 0.070 RESID 70 (Y): N 120.233 120.233 123.385 -3.152 RESID 70 (Y): HA 3.890 3.890 4.118 -0.228 RESID 70 (Y): C 173.710 173.710 176.164 -2.454 RESID 70 (Y): CA 60.020 60.020 61.984 -1.964 RESID 70 (Y): CB 37.590 37.590 38.676 -1.087 RESID 70 (Y): H 7.055 7.055 7.260 -0.205 RESID 71 (D): N 115.241 115.241 111.723 3.518 RESID 71 (D): HA 4.046 4.046 4.953 -0.907 RESID 71 (D): C 176.500 176.500 176.883 -0.383 RESID 71 (D): CA 53.490 53.490 53.136 0.353 RESID 71 (D): CB 39.930 39.930 41.017 -1.087 RESID 71 (D): H 8.193 8.193 8.437 -0.244 RESID 72 (K): N 117.453 117.453 118.481 -1.028 RESID 72 (K): HA 3.965 3.965 4.266 -0.301 RESID 72 (K): C 175.720 175.720 176.615 -0.895 RESID 72 (K): CA 54.580 54.580 57.134 -2.554 RESID 72 (K): CB 32.880 32.880 32.501 0.379 RESID 72 (K): H 7.737 7.737 8.036 -0.299 RESID 73 (I): N 112.683 112.683 113.349 -0.666 RESID 73 (I): HA 4.490 4.490 4.630 -0.140 RESID 73 (I): C 174.170 174.170 174.265 -0.095 RESID 73 (I): CA 58.390 58.390 58.690 -0.300 RESID 73 (I): CB 40.700 40.700 41.011 -0.311 RESID 73 (I): H 6.776 6.776 7.287 -0.511 RESID 74 (N): N 122.212 122.212 119.503 2.709 RESID 74 (N): HA 4.379 4.379 4.585 -0.206 RESID 74 (N): C 176.870 176.870 176.605 0.265 RESID 74 (N): CA 55.140 55.140 53.921 1.219 RESID 74 (N): CB 39.900 39.900 38.946 0.954 RESID 74 (N): H 8.615 8.615 8.801 -0.186 RESID 75 (Q): N 125.170 125.170 124.805 0.365 RESID 75 (Q): HA 4.178 4.178 3.694 0.484 RESID 75 (Q): C 176.850 176.850 177.729 -0.879 RESID 75 (Q): CA 59.660 59.660 58.839 0.821 RESID 75 (Q): CB 29.240 29.240 28.272 0.968 RESID 75 (Q): H 9.034 9.034 8.826 0.208 RESID 76 (L): N 117.920 117.920 118.640 -0.720 RESID 76 (L): HA 3.965 3.965 3.937 0.028 RESID 76 (L): C 179.680 179.680 178.805 0.875 RESID 76 (L): CA 57.470 57.470 57.123 0.347 RESID 76 (L): CB 40.460 40.460 41.532 -1.072 RESID 76 (L): H 8.090 8.090 7.991 0.099 RESID 77 (S): N 116.225 116.225 116.090 0.135 RESID 77 (S): HA 3.922 3.922 3.656 0.266 RESID 77 (S): C 172.930 172.930 175.873 -2.943 RESID 77 (S): CA 62.290 62.290 61.516 0.774 RESID 77 (S): CB 62.500 62.500 62.876 -0.376 RESID 77 (S): H 7.510 7.510 7.605 -0.095 RESID 78 (V): N 117.910 117.910 119.721 -1.811 RESID 78 (V): HA 3.144 3.144 3.701 -0.557 RESID 78 (V): C 177.380 177.380 177.271 0.109 RESID 78 (V): CA 67.540 67.540 65.952 1.588 RESID 78 (V): CB 31.660 31.660 31.588 0.072 RESID 78 (V): H 7.315 7.315 7.413 -0.098 RESID 79 (V): N 115.795 115.795 121.002 -5.207 RESID 79 (V): HA 3.296 3.296 3.624 -0.328 RESID 79 (V): C 177.190 177.190 178.065 -0.875 RESID 79 (V): CA 67.010 67.010 66.164 0.846 RESID 79 (V): CB 31.760 31.760 30.439 1.321 RESID 79 (V): H 7.571 7.571 8.077 -0.506 RESID 80 (K): N 119.090 119.090 120.675 -1.585 RESID 80 (K): HA 3.770 3.770 3.862 -0.092 RESID 80 (K): C 180.080 180.080 179.089 0.991 RESID 80 (K): CA 60.410 60.410 59.738 0.672 RESID 80 (K): CB 31.495 31.495 31.767 -0.272 RESID 80 (K): H 7.762 7.762 7.974 -0.212 RESID 81 (Y): N 120.664 120.664 118.210 2.454 RESID 81 (Y): HA 3.760 3.760 4.316 -0.556 RESID 81 (Y): C 178.834 178.834 178.241 0.593 RESID 81 (Y): CA 57.120 57.120 59.759 -2.639 RESID 81 (Y): CB 35.720 35.720 37.507 -1.787 RESID 81 (Y): H 8.320 8.320 7.571 0.749 RESID 82 (L): N 122.470 122.470 120.633 1.837 RESID 82 (L): HA 3.246 3.246 3.945 -0.699 RESID 82 (L): C 178.815 178.815 178.425 0.390 RESID 82 (L): CA 57.860 57.860 57.778 0.082 RESID 82 (L): CB 39.270 39.270 41.156 -1.886 RESID 82 (L): H 7.958 7.958 7.676 0.282 RESID 83 (L): N 119.300 119.300 119.708 -0.408 RESID 83 (L): HA 3.709 3.709 3.718 -0.009 RESID 83 (L): C 177.820 177.820 178.737 -0.917 RESID 83 (L): CA 58.710 58.710 58.641 0.069 RESID 83 (L): CB 39.710 39.710 41.291 -1.581 RESID 83 (L): H 8.892 8.892 8.527 0.365 RESID 84 (A): N 119.895 119.895 120.202 -0.307 RESID 84 (A): HA 4.248 4.248 3.940 0.308 RESID 84 (A): C 180.330 180.330 179.784 0.546 RESID 84 (A): CA 54.730 54.730 55.437 -0.707 RESID 84 (A): CB 18.810 18.810 18.116 0.694 RESID 84 (A): H 8.169 8.169 8.449 -0.280 RESID 85 (S): N 115.940 115.940 115.839 0.101 RESID 85 (S): HA 4.343 4.343 4.192 0.151 RESID 85 (S): C 173.900 173.900 176.582 -2.682 RESID 85 (S): CA 60.480 60.480 62.554 -2.074 RESID 85 (S): CB 63.200 63.200 63.098 0.102 RESID 85 (S): H 7.820 7.820 7.737 0.083 RESID 86 (L): N 118.282 118.282 122.868 -4.586 RESID 86 (L): HA 4.225 4.225 4.148 0.077 RESID 86 (L): C 178.170 178.170 177.443 0.727 RESID 86 (L): CA 54.610 54.610 56.701 -2.091 RESID 86 (L): CB 42.156 42.156 41.554 0.602 RESID 86 (L): H 7.568 7.568 8.401 -0.833 RESID 87 (K): N 121.521 121.521 119.779 1.742 RESID 87 (K): HA 4.028 4.028 4.036 -0.008 RESID 87 (K): C 176.880 176.880 179.516 -2.636 RESID 87 (K): CA 59.176 59.176 59.151 0.025 RESID 87 (K): CB 32.259 32.259 31.784 0.475 RESID 87 (K): H 7.125 7.125 8.340 -1.215 RESID 88 (D): N 117.605 117.605 120.157 -2.552 RESID 88 (D): HA 4.668 4.668 4.476 0.192 RESID 88 (D): C 175.600 175.600 178.044 -2.444 RESID 88 (D): CA 54.600 54.600 56.789 -2.189 RESID 88 (D): CB 40.867 40.867 40.560 0.307 RESID 88 (D): H 8.358 8.358 8.371 -0.013 RESID 89 (S): N 113.811 113.811 114.735 -0.924 RESID 89 (S): HA 4.237 4.237 4.226 0.011 RESID 89 (S): C 176.040 176.040 174.069 1.971 RESID 89 (S): CA 58.260 58.260 60.138 -1.878 RESID 89 (S): CB 63.831 63.831 62.773 1.058 RESID 89 (S): H 7.561 7.561 7.893 -0.332 RESID 90 (K): N 125.490 125.490 115.604 9.886 RESID 90 (K): HA 4.105 4.105 3.940 0.165 RESID 90 (K): C 175.110 175.110 176.142 -1.032 RESID 90 (K): CA 55.080 55.080 57.762 -2.682 RESID 90 (K): CB 32.142 32.142 30.082 2.060 RESID 90 (K): H 8.723 8.723 7.693 1.030 RESID 91 (D): N 120.393 120.393 118.903 1.490 RESID 91 (D): HA 4.651 4.651 4.529 0.122 RESID 91 (D): C 176.100 176.100 176.774 -0.674 RESID 91 (D): CA 52.200 52.200 54.361 -2.161 RESID 91 (D): CB 40.700 40.700 41.953 -1.253 RESID 91 (D): H 7.924 7.924 7.593 0.331 RESID 92 (F): N 122.620 122.620 117.111 5.509 RESID 92 (F): HA 4.364 4.364 4.695 -0.331 RESID 92 (F): CA 60.200 60.200 57.229 2.971 RESID 92 (F): CB 39.800 39.800 40.110 -0.310 RESID 92 (F): H 7.823 7.823 7.953 -0.130 RESID 93 (D): N 117.970 117.970 119.621 -1.651 RESID 93 (D): HA 4.471 4.471 4.676 -0.205 RESID 93 (D): C 179.160 179.160 177.615 1.545 RESID 93 (D): CA 57.860 57.860 55.060 2.800 RESID 93 (D): CB 40.310 40.310 42.700 -2.390 RESID 93 (D): H 8.309 8.309 8.374 -0.065 RESID 94 (E): N 123.150 123.150 120.500 2.650 RESID 94 (E): HA 4.136 4.136 4.137 -0.001 RESID 94 (E): C 178.700 178.700 178.809 -0.109 RESID 94 (E): CA 59.340 59.340 59.082 0.258 RESID 94 (E): CB 29.860 29.860 29.230 0.630 RESID 94 (E): H 7.884 7.884 8.798 -0.914 RESID 95 (S): N 115.910 115.910 116.205 -0.295 RESID 95 (S): HA 4.326 4.326 4.051 0.275 RESID 95 (S): C 175.360 175.360 176.649 -1.289 RESID 95 (S): CA 62.500 62.500 61.158 1.342 RESID 95 (S): CB 62.230 62.230 62.815 -0.585 RESID 95 (S): H 8.181 8.181 7.781 0.400 RESID 96 (L): N 119.630 119.630 121.250 -1.620 RESID 96 (L): HA 3.900 3.900 4.058 -0.158 RESID 96 (L): C 178.170 178.170 178.541 -0.371 RESID 96 (L): CA 58.330 58.330 57.124 1.206 RESID 96 (L): CB 41.550 41.550 41.678 -0.128 RESID 96 (L): H 8.238 8.238 7.428 0.810 RESID 97 (K): N 120.131 120.131 120.042 0.089 RESID 97 (K): HA 4.063 4.063 3.963 0.100 RESID 97 (K): C 178.800 178.800 179.323 -0.523 RESID 97 (K): CA 59.460 59.460 60.307 -0.847 RESID 97 (K): CB 31.660 31.660 32.470 -0.810 RESID 97 (K): H 7.585 7.585 8.077 -0.492 RESID 98 (Y): N 117.727 117.727 118.187 -0.460 RESID 98 (Y): HA 4.060 4.060 4.246 -0.186 RESID 98 (Y): C 179.900 179.900 178.171 1.729 RESID 98 (Y): CA 63.130 63.130 61.683 1.447 RESID 98 (Y): CB 39.240 39.240 38.382 0.858 RESID 98 (Y): H 8.034 8.034 8.848 -0.814 RESID 99 (L): N 120.667 120.667 118.306 2.361 RESID 99 (L): HA 3.908 3.908 4.187 -0.279 RESID 99 (L): C 177.440 177.440 178.630 -1.190 RESID 99 (L): CA 58.560 58.560 56.715 1.845 RESID 99 (L): CB 42.040 42.040 40.901 1.139 RESID 99 (L): H 8.224 8.224 7.782 0.442 RESID 100 (D): N 119.480 119.480 121.657 -2.177 RESID 100 (D): HA 4.330 4.330 4.401 -0.071 RESID 100 (D): C 179.770 179.770 177.902 1.868 RESID 100 (D): CA 57.530 57.530 57.985 -0.455 RESID 100 (D): CB 40.844 40.844 40.983 -0.139 RESID 100 (D): H 8.606 8.606 8.360 0.246 RESID 101 (D): N 120.060 120.060 120.315 -0.255 RESID 101 (D): HA 4.365 4.365 4.368 -0.003 RESID 101 (D): C 178.410 178.410 178.183 0.227 RESID 101 (D): CA 57.020 57.020 57.398 -0.378 RESID 101 (D): CB 40.340 40.340 40.937 -0.597 RESID 101 (D): H 8.459 8.459 7.964 0.495 RESID 102 (L): N 121.600 121.600 120.817 0.783 RESID 102 (L): HA 3.897 3.897 4.060 -0.163 RESID 102 (L): C 178.890 178.890 178.208 0.682 RESID 102 (L): CA 57.238 57.238 57.939 -0.701 RESID 102 (L): CB 39.830 39.830 41.953 -2.123 RESID 102 (L): H 7.698 7.698 8.163 -0.465 RESID 103 (K): N 119.150 119.150 119.437 -0.287 RESID 103 (K): HA 3.601 3.601 4.129 -0.528 RESID 103 (K): C 177.630 177.630 178.594 -0.964 RESID 103 (K): CA 60.630 60.630 59.252 1.378 RESID 103 (K): CB 32.340 32.340 31.512 0.828 RESID 103 (K): H 8.128 8.128 8.441 -0.313 RESID 104 (A): N 119.949 119.949 122.765 -2.816 RESID 104 (A): HA 4.211 4.211 4.256 -0.045 RESID 104 (A): C 179.710 179.710 179.840 -0.130 RESID 104 (A): CA 55.120 55.120 54.508 0.612 RESID 104 (A): CB 17.844 17.844 18.257 -0.413 RESID 104 (A): H 8.119 8.119 7.860 0.259 RESID 105 (Q): N 119.420 119.420 118.579 0.841 RESID 105 (Q): HA 4.079 4.079 3.896 0.183 RESID 105 (Q): C 179.850 179.850 178.367 1.483 RESID 105 (Q): CA 58.910 58.910 58.627 0.283 RESID 105 (Q): CB 27.850 27.850 28.024 -0.174 RESID 105 (Q): H 8.023 8.023 8.174 -0.151 RESID 106 (F): N 119.920 119.920 119.534 0.386 RESID 106 (F): HA 4.340 4.340 4.238 0.102 RESID 106 (F): C 178.010 178.010 178.023 -0.013 RESID 106 (F): CA 57.330 57.330 61.061 -3.731 RESID 106 (F): CB 37.200 37.200 38.468 -1.268 RESID 106 (F): H 8.541 8.541 7.827 0.714 RESID 107 (Q): N 118.943 118.943 119.372 -0.429 RESID 107 (Q): HA 4.094 4.094 3.945 0.149 RESID 107 (Q): C 179.370 179.370 178.272 1.098 RESID 107 (Q): CA 59.270 59.270 59.388 -0.118 RESID 107 (Q): CB 28.490 28.490 28.559 -0.069 RESID 107 (Q): H 8.753 8.753 8.518 0.235 RESID 108 (E): N 121.230 121.230 119.414 1.816 RESID 108 (E): HA 4.141 4.141 4.202 -0.061 RESID 108 (E): C 179.460 179.460 178.930 0.530 RESID 108 (E): CA 59.100 59.100 58.298 0.802 RESID 108 (E): CB 29.220 29.220 29.836 -0.616 RESID 108 (E): H 8.183 8.183 7.710 0.473 RESID 109 (L): N 120.196 120.196 121.140 -0.944 RESID 109 (L): HA 4.087 4.087 3.888 0.199 RESID 109 (L): C 179.600 179.600 178.770 0.830 RESID 109 (L): CA 58.010 58.010 57.984 0.025 RESID 109 (L): CB 41.660 41.660 41.568 0.092 RESID 109 (L): H 7.988 7.988 8.397 -0.409 RESID 110 (D): N 119.355 119.355 119.739 -0.384 RESID 110 (D): HA 4.594 4.594 4.211 0.383 RESID 110 (D): C 178.110 178.110 177.885 0.225 RESID 110 (D): CA 56.360 56.360 57.812 -1.452 RESID 110 (D): CB 40.220 40.220 40.898 -0.678 RESID 110 (D): H 7.962 7.962 8.707 -0.745 RESID 111 (S): N 115.990 115.990 113.908 2.082 RESID 111 (S): HA 4.345 4.345 4.254 0.091 RESID 111 (S): C 175.640 175.640 176.420 -0.780 RESID 111 (S): CA 60.490 60.490 60.876 -0.386 RESID 111 (S): CB 63.225 63.225 63.174 0.051 RESID 111 (S): H 8.067 8.067 7.679 0.388 RESID 112 (K): N 120.764 120.764 121.125 -0.361 RESID 112 (K): HA 4.314 4.314 4.126 0.188 RESID 112 (K): C 176.940 176.940 177.891 -0.951 RESID 112 (K): CA 56.927 56.927 58.796 -1.869 RESID 112 (K): CB 32.559 32.559 33.012 -0.453 RESID 112 (K): H 7.734 7.734 8.137 -0.403 RESID 113 (K): N 119.910 119.910 112.542 7.368 RESID 113 (K): HA 4.247 4.247 4.532 -0.285 RESID 113 (K): C 176.870 176.870 177.868 -0.998 RESID 113 (K): CA 57.011 57.011 57.438 -0.427 RESID 113 (K): CB 32.518 32.518 33.297 -0.779 RESID 113 (K): H 7.836 7.836 8.304 -0.468 RESID 114 (Q): N 120.303 120.303 121.354 -1.051 RESID 114 (Q): HA 4.289 4.289 4.121 0.168 RESID 114 (Q): CA 56.330 56.330 58.522 -2.192 RESID 114 (Q): CB 29.180 29.180 28.228 0.952 RESID 114 (Q): H 8.333 8.333 7.911 0.422 RESID 115 (R): N 121.335 121.335 118.323 3.012 RESID 115 (R): HA 4.306 4.306 4.198 0.108 RESID 115 (R): CA 56.610 56.610 56.719 -0.109 RESID 115 (R): CB 30.640 30.640 29.113 1.527 RESID 115 (R): H 8.347 8.347 7.817 0.530 RESID 116 (N): HA 4.785 4.785 4.487 0.298 RESID 116 (N): C 175.130 175.130 176.349 -1.219 RESID 116 (N): CA 53.100 53.100 55.535 -2.435 RESID 116 (N): CB 39.090 39.090 38.950 0.140 RESID 117 (N): N 118.260 118.260 113.617 4.643 RESID 117 (N): HA 4.711 4.711 4.774 -0.063 RESID 117 (N): C 175.610 175.610 175.308 0.302 RESID 117 (N): CA 53.230 53.230 53.664 -0.435 RESID 117 (N): CB 38.729 38.729 40.044 -1.315 RESID 117 (N): H 8.428 8.428 8.045 0.383 RESID 118 (G): N 109.052 109.052 111.250 -2.198 RESID 118 (G): C 174.210 174.210 173.815 0.395 RESID 118 (G): CA 45.415 45.415 44.952 0.463 RESID 118 (G): H 8.486 8.486 8.559 -0.073 RESID 119 (S): N 115.711 115.711 114.942 0.769 RESID 119 (S): HA 4.450 4.450 4.318 0.132 RESID 119 (S): C 174.290 174.290 174.425 -0.135 RESID 119 (S): CA 58.450 58.450 59.187 -0.737 RESID 119 (S): CB 63.940 63.940 63.087 0.853 RESID 119 (S): H 8.027 8.027 7.947 0.080 RESID 120 (K): N 122.990 122.990 120.881 2.109 RESID 120 (K): HA 4.313 4.313 4.544 -0.231 RESID 120 (K): CA 56.070 56.070 54.776 1.294 RESID 120 (K): CB 32.780 32.780 35.168 -2.388 RESID 120 (K): H 8.446 8.446 7.130 1.316 RESID 121 (D): N 121.190 121.190 124.663 -3.473 RESID 121 (D): HA 4.594 4.594 4.727 -0.133 RESID 121 (D): CA 54.800 54.800 55.309 -0.509 RESID 121 (D): CB 41.770 41.770 41.423 0.347 RESID 121 (D): H 8.194 8.194 8.567 -0.373 RESID 122 (H): HA 4.839 4.839 4.049 0.790 RESID 122 (H): C 175.170 175.170 176.632 -1.462 RESID 122 (H): CA 56.490 56.490 57.685 -1.195 RESID 122 (H): CB 28.010 28.010 30.545 -2.535 RESID 123 (G): N 109.174 109.174 107.784 1.390 RESID 123 (G): C 175.700 175.700 174.889 0.811 RESID 123 (G): CA 47.260 47.260 46.808 0.452 RESID 123 (G): H 8.617 8.617 9.142 -0.525 RESID 124 (D): N 120.900 120.900 126.270 -5.370 RESID 124 (D): HA 4.435 4.435 4.205 0.230 RESID 124 (D): C 176.890 176.890 178.002 -1.112 RESID 124 (D): CA 56.900 56.900 56.567 0.333 RESID 124 (D): CB 40.170 40.170 40.447 -0.277 RESID 124 (D): H 8.704 8.704 8.254 0.450 RESID 125 (G): N 109.476 109.476 106.107 3.369 RESID 125 (G): C 174.840 174.840 175.509 -0.669 RESID 125 (G): CA 47.150 47.150 46.862 0.288 RESID 125 (G): H 8.436 8.436 7.343 1.093 RESID 126 (I): N 121.826 121.826 114.341 7.485 RESID 126 (I): HA 3.657 3.657 4.335 -0.678 RESID 126 (I): C 179.600 179.600 176.427 3.173 RESID 126 (I): CA 66.200 66.200 61.429 4.771 RESID 126 (I): CB 38.080 38.080 39.534 -1.454 RESID 126 (I): H 8.469 8.469 7.637 0.832 RESID 127 (L): N 119.710 119.710 123.844 -4.134 RESID 127 (L): HA 4.228 4.228 4.139 0.089 RESID 127 (L): C 180.380 180.380 178.104 2.276 RESID 127 (L): CA 58.290 58.290 58.045 0.245 RESID 127 (L): CB 41.900 41.900 41.451 0.449 RESID 127 (L): H 7.955 7.955 8.359 -0.404 RESID 128 (L): N 119.500 119.500 120.512 -1.012 RESID 128 (L): HA 4.222 4.222 3.954 0.268 RESID 128 (L): C 176.100 176.100 177.907 -1.807 RESID 128 (L): CA 57.840 57.840 58.319 -0.479 RESID 128 (L): CB 42.300 42.300 41.517 0.783 RESID 128 (L): H 7.482 7.482 8.142 -0.660 RESID 129 (I): N 121.176 121.176 117.750 3.426 RESID 129 (I): HA 3.440 3.440 3.573 -0.133 RESID 129 (I): C 177.590 177.590 178.159 -0.569 RESID 129 (I): CA 66.530 66.530 65.463 1.067 RESID 129 (I): CB 38.090 38.090 37.491 0.599 RESID 129 (I): H 8.238 8.238 7.394 0.844 RESID 130 (D): N 120.580 120.580 120.258 0.322 RESID 130 (D): HA 4.561 4.561 4.374 0.187 RESID 130 (D): C 180.380 180.380 178.610 1.770 RESID 130 (D): CA 58.010 58.010 57.888 0.122 RESID 130 (D): CB 39.800 39.800 40.903 -1.103 RESID 130 (D): H 9.175 9.175 8.590 0.585 RESID 131 (S): N 117.055 117.055 115.973 1.082 RESID 131 (S): HA 4.350 4.350 4.250 0.100 RESID 131 (S): CA 61.610 61.610 62.263 -0.653 RESID 131 (S): CB 62.670 62.670 63.084 -0.415 RESID 131 (S): H 8.147 8.147 8.177 -0.030 RESID 132 (E): N 125.100 125.100 122.345 2.755 RESID 132 (E): HA 4.076 4.076 4.096 -0.020 RESID 132 (E): C 178.170 178.170 179.222 -1.052 RESID 132 (E): CA 58.250 58.250 59.254 -1.004 RESID 132 (E): CB 29.240 29.240 29.378 -0.139 RESID 132 (E): H 7.992 7.992 8.461 -0.469 RESID 133 (I): N 126.599 126.599 120.343 6.256 RESID 133 (I): HA 3.418 3.418 3.846 -0.428 RESID 133 (I): C 177.100 177.100 178.121 -1.021 RESID 133 (I): CA 66.950 66.950 63.682 3.268 RESID 133 (I): CB 38.390 38.390 36.806 1.584 RESID 133 (I): H 9.336 9.336 8.506 0.830 RESID 134 (A): N 120.800 120.800 122.789 -1.989 RESID 134 (A): HA 4.192 4.192 4.079 0.113 RESID 134 (A): C 180.640 180.640 179.658 0.982 RESID 134 (A): CA 55.400 55.400 55.643 -0.243 RESID 134 (A): CB 17.460 17.460 18.107 -0.647 RESID 134 (A): H 7.846 7.846 8.577 -0.731 RESID 135 (R): N 118.650 118.650 118.522 0.128 RESID 135 (R): HA 3.970 3.970 4.055 -0.085 RESID 135 (R): C 178.830 178.830 178.723 0.107 RESID 135 (R): CA 59.460 59.460 59.683 -0.223 RESID 135 (R): CB 31.040 31.040 30.315 0.725 RESID 135 (R): H 7.906 7.906 8.397 -0.491 RESID 136 (T): N 117.218 117.218 115.743 1.475 RESID 136 (T): HA 3.688 3.688 4.056 -0.368 RESID 136 (T): C 176.190 176.190 176.399 -0.209 RESID 136 (T): CA 67.480 67.480 66.331 1.149 RESID 136 (T): CB 67.920 67.920 68.553 -0.633 RESID 136 (T): H 8.228 8.228 7.965 0.263 RESID 137 (Y): N 121.070 121.070 120.410 0.660 RESID 137 (Y): HA 4.060 4.060 4.302 -0.242 RESID 137 (Y): C 178.380 178.380 177.992 0.388 RESID 137 (Y): CA 62.860 62.860 61.504 1.356 RESID 137 (Y): CB 37.870 37.870 38.449 -0.579 RESID 137 (Y): H 8.485 8.485 8.498 -0.013 RESID 138 (L): N 119.140 119.140 120.241 -1.101 RESID 138 (L): HA 4.030 4.030 4.213 -0.183 RESID 138 (L): CA 57.520 57.520 56.424 1.096 RESID 138 (L): CB 41.950 41.950 42.743 -0.793 RESID 138 (L): H 7.524 7.524 8.325 -0.801 RESID 139 (L): N 119.980 119.980 118.012 1.968 RESID 139 (L): HA 3.967 3.967 3.924 0.043 RESID 139 (L): CA 57.310 57.310 55.696 1.614 RESID 139 (L): CB 41.490 41.490 40.620 0.871 RESID 139 (L): H 7.608 7.608 8.125 -0.517 RESID 140 (K): N 118.940 118.940 114.405 4.535 RESID 140 (K): HA 3.691 3.691 3.816 -0.124 RESID 140 (K): CA 58.660 58.660 57.626 1.034 RESID 140 (K): CB 32.590 32.590 30.280 2.310 RESID 140 (K): H 7.858 7.858 8.508 -0.650 RESID 141 (N): N 116.896 116.896 116.966 -0.070 RESID 141 (N): HA 4.551 4.551 4.435 0.116 RESID 141 (N): CA 54.600 54.600 54.890 -0.290 RESID 141 (N): CB 38.550 38.550 39.049 -0.499 RESID 141 (N): H 8.011 8.011 8.086 -0.075 RESID 142 (D): N 120.270 120.270 119.242 1.028 RESID 142 (D): HA 4.562 4.562 4.488 0.074 RESID 142 (D): CA 55.800 55.800 55.076 0.724 RESID 142 (D): CB 40.920 40.920 41.504 -0.584 RESID 142 (D): H 8.012 8.012 7.995 0.017 RESID 143 (L): N 120.828 120.828 119.789 1.039 RESID 143 (L): HA 4.290 4.290 4.095 0.195 RESID 143 (L): CA 56.490 56.490 56.001 0.489 RESID 143 (L): CB 42.370 42.370 40.952 1.418 RESID 143 (L): H 7.844 7.844 8.612 -0.768 RESID 144 (V): N 119.340 119.340 116.382 2.958 RESID 144 (V): HA 3.958 3.958 3.603 0.355 RESID 144 (V): CA 63.680 63.680 65.819 -2.139 RESID 144 (V): CB 32.170 32.170 31.140 1.030 RESID 144 (V): H 7.870 7.870 8.374 -0.504 RESID 145 (K): N 119.706 119.706 118.449 1.257 RESID 145 (K): HA 4.219 4.219 4.018 0.201 RESID 145 (K): CA 57.090 57.090 59.305 -2.215 RESID 145 (K): CB 33.040 33.040 31.695 1.345 RESID 145 (K): H 8.029 8.029 8.556 -0.527 RESID 146 (A): N 123.501 123.501 117.578 5.923 RESID 146 (A): HA 4.238 4.238 4.607 -0.369 RESID 146 (A): CA 53.170 53.170 51.979 1.191 RESID 146 (A): CB 18.860 18.860 19.355 -0.495 RESID 146 (A): H 8.113 8.113 7.909 0.204 RESID 147 (R): N 119.440 119.440 118.640 0.800 RESID 147 (R): CA 56.950 56.950 56.276 0.674 RESID 147 (R): CB 31.590 31.590 32.835 -1.245 RESID 147 (R): H 8.148 8.148 8.135 0.013 RESID 148 (D): N 120.550 120.550 118.368 2.182 RESID 148 (D): HA 4.560 4.560 4.714 -0.154 RESID 148 (D): CA 54.780 54.780 53.151 1.629 RESID 148 (D): CB 40.880 40.880 44.154 -3.274 RESID 148 (D): H 8.241 8.241 8.158 0.083 RESID 149 (L): N 121.270 121.270 123.550 -2.280 RESID 149 (L): HA 4.234 4.234 4.410 -0.176 RESID 149 (L): CA 55.280 55.280 54.428 0.852 RESID 149 (L): CB 42.004 42.004 40.714 1.290 RESID 149 (L): H 7.975 7.975 8.373 -0.398 RESID 150 (L): N 119.970 119.970 129.242 -9.272 RESID 150 (L): CA 55.500 55.500 56.081 -0.581 RESID 150 (L): CB 42.430 42.430 42.485 -0.055 RESID 150 (L): H 7.882 7.882 7.984 -0.102 RESID 151 (D): N 120.490 120.490 123.269 -2.779 RESID 151 (D): HA 4.221 4.221 4.308 -0.087 RESID 151 (D): CA 55.020 55.020 54.959 0.061 RESID 151 (D): CB 41.400 41.400 40.678 0.722 RESID 151 (D): H 8.125 8.125 8.599 -0.474 RESID 152 (D): N 120.280 120.280 117.920 2.360 RESID 152 (D): HA 4.563 4.563 4.454 0.109 RESID 152 (D): CA 54.500 54.500 55.408 -0.908 RESID 152 (D): CB 41.050 41.050 41.750 -0.700 RESID 152 (D): H 8.178 8.178 7.842 0.336 RESID 153 (L): N 121.736 121.736 123.714 -1.978 RESID 153 (L): HA 4.241 4.241 4.525 -0.284 RESID 153 (L): CA 56.050 56.050 56.068 -0.018 RESID 153 (L): CB 42.040 42.040 43.450 -1.410 RESID 153 (L): H 8.126 8.126 8.173 -0.047 RESID 155 (K): N 120.974 120.974 121.274 -0.300 RESID 155 (K): HA 4.309 4.309 4.056 0.253 RESID 155 (K): CA 56.100 56.100 59.090 -2.990 RESID 155 (K): CB 32.930 32.930 32.090 0.840 RESID 155 (K): H 7.969 7.969 8.709 -0.740 RESID 156 (T): N 114.520 114.520 112.531 1.989 RESID 156 (T): HA 4.290 4.290 4.151 0.139 RESID 156 (T): CA 62.300 62.300 64.737 -2.437 RESID 156 (T): CB 69.670 69.670 68.637 1.033 RESID 156 (T): H 8.076 8.076 8.025 0.051 RESID 157 (L): N 120.050 120.050 120.978 -0.928 RESID 157 (L): HA 4.181 4.181 4.630 -0.449 RESID 157 (L): CA 56.820 56.820 53.638 3.182 RESID 157 (L): CB 43.300 43.300 43.073 0.227 RESID 157 (L): H 8.304 8.304 7.790 0.514 RESID 158 (D): N 124.410 124.410 120.855 3.555 RESID 158 (D): HA 4.511 4.511 4.541 -0.030 RESID 158 (D): CA 54.680 54.680 54.657 0.023 RESID 158 (D): CB 40.695 40.695 42.191 -1.496 RESID 158 (D): H 7.975 7.975 7.439 0.536 RESID 159 (K): N 128.070 128.070 122.386 5.684 RESID 159 (K): HA 4.317 4.317 4.089 0.228 RESID 159 (K): CA 56.140 56.140 57.354 -1.214 RESID 159 (K): CB 32.780 32.780 32.138 0.642 RESID 159 (K): H 7.965 7.965 8.433 -0.468 N HA C CA CB H RESID 3 (N): -1.507 -0.039 -0.278 1.146 2.776 -0.469 RESID 4 (N): -1.328 0.225 -1.193 -2.502 -0.157 0.155 RESID 5 (H): 0.634 0.200 -1.381 -1.354 0.193 -0.213 RESID 6 (E): 1.582 0.094 -1.077 -0.988 0.087 0.470 RESID 7 (I): -0.699 0.142 -1.343 -1.417 0.437 0.128 RESID 8 (D): -0.507 0.012 0.489 -0.974 -0.245 -0.252 RESID 9 (T): -0.261 -0.049 0.043 -1.110 -0.135 0.421 RESID 10 (I): 0.856 0.174 2.314 -2.161 0.148 -0.581 RESID 11 (L): -2.177 0.103 0.472 0.123 -0.200 -0.231 RESID 12 (S): -0.930 -0.165 0.193 -0.569 -0.435 0.080 RESID 13 (T): -2.635 -0.093 0.197 -0.283 0.237 0.033 RESID 14 (L): -1.899 0.478 -0.897 -0.540 0.673 -0.941 RESID 15 (R): 1.228 -1.535 -0.359 0.164 -0.666 0.107 RESID 16 (M): -2.618 -0.235 0.146 -0.366 -0.542 -0.749 RESID 17 (E): -1.342 -0.071 -0.659 -0.918 1.056 -0.829 RESID 18 (A): 1.094 0.099 -0.309 -0.438 1.275 -0.247 RESID 19 (D): 1.369 -0.075 ----- 0.603 1.166 0.660 RESID 20 (P): ----- -0.664 0.841 -0.333 0.154 ----- RESID 21 (S): 0.418 -0.027 0.302 0.111 -0.357 0.032 RESID 22 (L): -1.420 0.531 0.893 -1.312 1.368 0.581 RESID 23 (H): 2.227 0.125 ----- -0.145 1.392 0.124 RESID 24 (P): ----- 0.150 0.994 -0.051 0.099 ----- RESID 25 (L): -3.910 -0.384 -1.089 -0.450 -0.831 -0.577 RESID 26 (F): -3.163 -0.806 0.469 1.278 0.585 -0.826 RESID 27 (E): -0.654 -0.094 -0.165 -0.549 0.541 -1.064 RESID 28 (Q): 0.099 -0.797 -1.364 0.128 -1.878 -0.627 RESID 29 (F): -4.845 0.239 0.367 -5.077 -1.692 -0.055 RESID 30 (E): -4.775 -0.209 -0.890 -0.492 0.533 -1.425 RESID 31 (K): -1.022 0.052 -0.265 -0.145 0.892 -0.492 RESID 32 (F): -1.816 0.255 0.294 -1.969 -0.295 0.372 RESID 33 (Y): -2.473 -0.046 0.700 0.646 0.604 -0.168 RESID 34 (E): 1.600 0.802 0.363 1.370 -0.320 -0.048 RESID 35 (E): -2.599 -0.107 -1.354 -0.170 0.544 0.165 RESID 36 (K): -1.215 -1.221 -0.145 -1.236 2.322 -0.288 RESID 37 (L): -0.051 -0.007 0.293 -1.017 -0.614 -0.560 RESID 38 (W): -1.201 0.556 0.642 -0.891 1.797 -0.300 RESID 39 (F): 4.747 -0.287 0.617 1.545 -0.122 1.155 RESID 40 (Q): 3.863 -0.249 0.273 2.474 -1.706 0.804 RESID 41 (L): -3.244 0.249 0.461 -0.242 0.048 0.058 RESID 42 (S): 1.146 0.164 -0.802 0.088 -0.482 0.183 RESID 43 (E): 1.532 -0.020 -1.521 1.008 0.602 -0.268 RESID 44 (S): 0.427 0.075 -0.221 1.447 -0.006 -0.046 RESID 45 (L): 0.049 -0.192 0.500 0.325 -1.492 0.211 RESID 46 (T): 2.458 0.062 -1.029 -0.174 0.452 0.480 RESID 47 (K): -2.306 0.023 0.727 0.360 0.017 -0.678 RESID 48 (F): -0.428 -0.306 0.699 4.166 0.777 0.391 RESID 49 (F): -2.412 -0.017 -2.156 2.432 -0.391 0.686 RESID 50 (D): -2.036 0.563 0.519 -1.073 0.235 -0.353 RESID 51 (D): 3.270 -0.225 2.772 1.550 -0.242 -0.510 RESID 52 (A): 3.383 -0.264 1.191 2.423 0.071 0.604 RESID 53 (K): -5.217 0.129 1.629 -1.033 0.071 1.439 RESID 54 (S): 2.182 -0.958 1.182 0.544 -0.628 0.060 RESID 55 (T): -3.296 -0.424 ----- 1.802 -0.150 -0.459 RESID 56 (P): ----- 0.420 -1.797 -0.381 0.247 ----- RESID 57 (L): -2.011 0.534 -1.935 -3.248 3.505 -0.062 RESID 58 (R): -0.904 -0.317 -1.990 3.470 1.407 -0.921 RESID 59 (L): -1.721 0.090 0.565 -0.464 -0.541 0.753 RESID 60 (R): -1.908 0.224 0.969 0.175 0.841 0.641 RESID 61 (L): 1.230 -0.064 1.720 0.492 0.349 0.255 RESID 62 (Y): 3.255 -0.099 -1.188 1.286 0.174 0.900 RESID 63 (D): 0.107 0.413 1.497 0.027 0.670 0.967 RESID 64 (N): -1.035 0.220 -2.509 0.174 1.371 0.779 RESID 65 (F): -4.564 0.788 -3.546 -2.418 2.507 0.246 RESID 66 (V): -0.121 0.048 -1.162 0.067 -0.158 -0.614 RESID 67 (S): -5.717 0.397 -1.253 -0.474 0.471 -0.423 RESID 68 (K): -1.670 0.007 0.437 -0.364 -0.314 -0.157 RESID 69 (F): 1.176 0.356 0.033 1.301 0.387 0.070 RESID 70 (Y): -3.152 -0.228 -2.454 -1.964 -1.087 -0.205 RESID 71 (D): 3.518 -0.907 -0.383 0.353 -1.087 -0.244 RESID 72 (K): -1.028 -0.301 -0.895 -2.554 0.379 -0.299 RESID 73 (I): -0.666 -0.140 -0.095 -0.300 -0.311 -0.511 RESID 74 (N): 2.709 -0.206 0.265 1.219 0.954 -0.186 RESID 75 (Q): 0.365 0.484 -0.879 0.821 0.968 0.208 RESID 76 (L): -0.720 0.028 0.875 0.347 -1.072 0.099 RESID 77 (S): 0.135 0.266 -2.943 0.774 -0.376 -0.095 RESID 78 (V): -1.811 -0.557 0.109 1.588 0.072 -0.098 RESID 79 (V): -5.207 -0.328 -0.875 0.846 1.321 -0.506 RESID 80 (K): -1.585 -0.092 0.991 0.672 -0.272 -0.212 RESID 81 (Y): 2.454 -0.556 0.593 -2.639 -1.787 0.749 RESID 82 (L): 1.837 -0.699 0.390 0.082 -1.886 0.282 RESID 83 (L): -0.408 -0.009 -0.917 0.069 -1.581 0.365 RESID 84 (A): -0.307 0.308 0.546 -0.707 0.694 -0.280 RESID 85 (S): 0.101 0.151 -2.682 -2.074 0.102 0.083 RESID 86 (L): -4.586 0.077 0.727 -2.091 0.602 -0.833 RESID 87 (K): 1.742 -0.008 -2.636 0.025 0.475 -1.215 RESID 88 (D): -2.552 0.192 -2.444 -2.189 0.307 -0.013 RESID 89 (S): -0.924 0.011 1.971 -1.878 1.058 -0.332 RESID 90 (K): 9.886 0.165 -1.032 -2.682 2.060 1.030 RESID 91 (D): 1.490 0.122 -0.674 -2.161 -1.253 0.331 RESID 92 (F): 5.509 -0.331 ----- 2.971 -0.310 -0.130 RESID 93 (D): -1.651 -0.205 1.545 2.800 -2.390 -0.065 RESID 94 (E): 2.650 -0.001 -0.109 0.258 0.630 -0.914 RESID 95 (S): -0.295 0.275 -1.289 1.342 -0.585 0.400 RESID 96 (L): -1.620 -0.158 -0.371 1.206 -0.128 0.810 RESID 97 (K): 0.089 0.100 -0.523 -0.847 -0.810 -0.492 RESID 98 (Y): -0.460 -0.186 1.729 1.447 0.858 -0.814 RESID 99 (L): 2.361 -0.279 -1.190 1.845 1.139 0.442 RESID 100 (D): -2.177 -0.071 1.868 -0.455 -0.139 0.246 RESID 101 (D): -0.255 -0.003 0.227 -0.378 -0.597 0.495 RESID 102 (L): 0.783 -0.163 0.682 -0.701 -2.123 -0.465 RESID 103 (K): -0.287 -0.528 -0.964 1.378 0.828 -0.313 RESID 104 (A): -2.816 -0.045 -0.130 0.612 -0.413 0.259 RESID 105 (Q): 0.841 0.183 1.483 0.283 -0.174 -0.151 RESID 106 (F): 0.386 0.102 -0.013 -3.731 -1.268 0.714 RESID 107 (Q): -0.429 0.149 1.098 -0.118 -0.069 0.235 RESID 108 (E): 1.816 -0.061 0.530 0.802 -0.616 0.473 RESID 109 (L): -0.944 0.199 0.830 0.025 0.092 -0.409 RESID 110 (D): -0.384 0.383 0.225 -1.452 -0.678 -0.745 RESID 111 (S): 2.082 0.091 -0.780 -0.386 0.051 0.388 RESID 112 (K): -0.361 0.188 -0.951 -1.869 -0.453 -0.403 RESID 113 (K): 7.368 -0.285 -0.998 -0.427 -0.779 -0.468 RESID 114 (Q): -1.051 0.168 ----- -2.192 0.952 0.422 RESID 115 (R): 3.012 0.108 ----- -0.109 1.527 0.530 RESID 116 (N): ----- 0.298 -1.219 -2.435 0.140 ----- RESID 117 (N): 4.643 -0.063 0.302 -0.435 -1.315 0.383 RESID 118 (G): -2.198 ----- 0.395 0.463 ----- -0.073 RESID 119 (S): 0.769 0.132 -0.135 -0.737 0.853 0.080 RESID 120 (K): 2.109 -0.231 ----- 1.294 -2.388 1.316 RESID 121 (D): -3.473 -0.133 ----- -0.509 0.347 -0.373 RESID 122 (H): ----- 0.790 -1.462 -1.195 -2.535 ----- RESID 123 (G): 1.390 ----- 0.811 0.452 ----- -0.525 RESID 124 (D): -5.370 0.230 -1.112 0.333 -0.277 0.450 RESID 125 (G): 3.369 ----- -0.669 0.288 ----- 1.093 RESID 126 (I): 7.485 -0.678 3.173 4.771 -1.454 0.832 RESID 127 (L): -4.134 0.089 2.276 0.245 0.449 -0.404 RESID 128 (L): -1.012 0.268 -1.807 -0.479 0.783 -0.660 RESID 129 (I): 3.426 -0.133 -0.569 1.067 0.599 0.844 RESID 130 (D): 0.322 0.187 1.770 0.122 -1.103 0.585 RESID 131 (S): 1.082 0.100 ----- -0.653 -0.415 -0.030 RESID 132 (E): 2.755 -0.020 -1.052 -1.004 -0.139 -0.469 RESID 133 (I): 6.256 -0.428 -1.021 3.268 1.584 0.830 RESID 134 (A): -1.989 0.113 0.982 -0.243 -0.647 -0.731 RESID 135 (R): 0.128 -0.085 0.107 -0.223 0.725 -0.491 RESID 136 (T): 1.475 -0.368 -0.209 1.149 -0.633 0.263 RESID 137 (Y): 0.660 -0.242 0.388 1.356 -0.579 -0.013 RESID 138 (L): -1.101 -0.183 ----- 1.096 -0.793 -0.801 RESID 139 (L): 1.968 0.043 ----- 1.614 0.871 -0.517 RESID 140 (K): 4.535 -0.124 ----- 1.034 2.310 -0.650 RESID 141 (N): -0.070 0.116 ----- -0.290 -0.499 -0.075 RESID 142 (D): 1.028 0.074 ----- 0.724 -0.584 0.017 RESID 143 (L): 1.039 0.195 ----- 0.489 1.418 -0.768 RESID 144 (V): 2.958 0.355 ----- -2.139 1.030 -0.504 RESID 145 (K): 1.257 0.201 ----- -2.215 1.345 -0.527 RESID 146 (A): 5.923 -0.369 ----- 1.191 -0.495 0.204 RESID 147 (R): 0.800 ----- ----- 0.674 -1.245 0.013 RESID 148 (D): 2.182 -0.154 ----- 1.629 -3.274 0.083 RESID 149 (L): -2.280 -0.176 ----- 0.852 1.290 -0.398 RESID 150 (L): -9.272 ----- ----- -0.581 -0.055 -0.102 RESID 151 (D): -2.779 -0.087 ----- 0.061 0.722 -0.474 RESID 152 (D): 2.360 0.109 ----- -0.908 -0.700 0.336 RESID 153 (L): -1.978 -0.284 ----- -0.018 -1.410 -0.047 RESID 155 (K): -0.300 0.253 ----- -2.990 0.840 -0.740 RESID 156 (T): 1.989 0.139 ----- -2.437 1.033 0.051 RESID 157 (L): -0.928 -0.449 ----- 3.182 0.227 0.514 RESID 158 (D): 3.555 -0.030 ----- 0.023 -1.496 0.536 RESID 159 (K): 5.684 0.228 ----- -1.214 0.642 -0.468 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 152 Average Difference: -0.053 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 157 Average Difference: 0.017 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 127 Average Difference: 0.140 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 157 Average Difference: 0.063 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 154 Average Difference: -0.031 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 152 Average Difference: 0.031 +/- 0.541 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 118.972 1.888 RESID 2 (F): HA 4.669 4.669 4.732 -0.063 RESID 2 (F): C 175.375 175.375 175.251 0.124 RESID 2 (F): CA 57.420 57.420 57.428 -0.008 RESID 2 (F): CB 39.560 39.560 40.165 -0.605 RESID 2 (F): H 8.310 8.310 8.133 0.177 RESID 3 (N): N 120.218 120.218 120.869 -0.651 RESID 3 (N): HA 4.660 4.660 4.550 0.110 RESID 3 (N): C 174.878 174.878 176.305 -1.427 RESID 3 (N): CA 53.830 53.830 53.497 0.333 RESID 3 (N): CB 39.494 39.494 39.048 0.446 RESID 3 (N): H 8.600 8.600 8.953 -0.353 RESID 4 (N): N 119.180 119.180 125.050 -5.870 RESID 4 (N): HA 4.661 4.661 4.382 0.279 RESID 4 (N): C 175.395 175.395 176.629 -1.234 RESID 4 (N): CA 54.060 54.060 55.669 -1.609 RESID 4 (N): CB 38.590 38.590 38.555 0.035 RESID 4 (N): H 8.509 8.509 8.799 -0.290 RESID 5 (H): N 119.307 119.307 117.556 1.751 RESID 5 (H): HA 4.605 4.605 4.439 0.166 RESID 5 (H): C 176.254 176.254 178.059 -1.805 RESID 5 (H): CA 57.540 57.540 59.452 -1.912 RESID 5 (H): CB 29.730 29.730 29.620 0.109 RESID 5 (H): H 8.463 8.463 8.029 0.434 RESID 6 (E): N 121.109 121.109 120.089 1.020 RESID 6 (E): HA 4.203 4.203 4.121 0.082 RESID 6 (E): C 178.146 178.146 179.057 -0.911 RESID 6 (E): CA 58.250 58.250 59.235 -0.985 RESID 6 (E): CB 29.800 29.800 29.655 0.145 RESID 6 (E): H 8.416 8.416 7.689 0.727 RESID 7 (I): N 119.745 119.745 120.112 -0.367 RESID 7 (I): HA 3.883 3.883 3.794 0.089 RESID 7 (I): C 176.770 176.770 177.899 -1.129 RESID 7 (I): CA 62.600 62.600 64.299 -1.698 RESID 7 (I): CB 37.050 37.050 37.021 0.029 RESID 7 (I): H 8.218 8.218 7.428 0.790 RESID 8 (D): N 120.081 120.081 120.597 -0.516 RESID 8 (D): HA 4.333 4.333 4.384 -0.051 RESID 8 (D): C 178.870 178.870 178.427 0.443 RESID 8 (D): CA 57.170 57.170 57.832 -0.662 RESID 8 (D): CB 40.700 40.700 40.816 -0.116 RESID 8 (D): H 8.415 8.415 8.947 -0.532 RESID 9 (T): N 115.764 115.764 117.275 -1.511 RESID 9 (T): HA 4.035 4.035 4.050 -0.015 RESID 9 (T): C 176.620 176.620 176.547 0.073 RESID 9 (T): CA 65.760 65.760 67.510 -1.750 RESID 9 (T): CB 68.760 68.760 68.830 -0.070 RESID 9 (T): H 8.026 8.026 7.506 0.520 RESID 10 (I): N 123.792 123.792 122.503 1.289 RESID 10 (I): HA 3.836 3.836 3.550 0.286 RESID 10 (I): C 179.750 179.750 177.252 2.498 RESID 10 (I): CA 63.730 63.730 66.261 -2.531 RESID 10 (I): CB 38.240 38.240 37.843 0.397 RESID 10 (I): H 7.977 7.977 8.584 -0.607 RESID 11 (L): N 117.855 117.855 120.088 -2.233 RESID 11 (L): HA 3.979 3.979 3.772 0.207 RESID 11 (L): C 178.950 178.950 179.312 -0.362 RESID 11 (L): CA 57.840 57.840 58.200 -0.360 RESID 11 (L): CB 41.360 41.360 40.519 0.841 RESID 11 (L): H 8.301 8.301 8.489 -0.188 RESID 12 (S): N 114.650 114.650 115.455 -0.805 RESID 12 (S): HA 3.935 3.935 4.143 -0.208 RESID 12 (S): C 176.870 176.870 176.687 0.183 RESID 12 (S): CA 62.000 62.000 62.520 -0.520 RESID 12 (S): CB 62.290 62.290 62.941 -0.651 RESID 12 (S): H 8.304 8.304 8.394 -0.090 RESID 13 (T): N 117.362 117.362 120.295 -2.933 RESID 13 (T): HA 3.907 3.907 3.949 -0.042 RESID 13 (T): C 176.600 176.600 176.477 0.123 RESID 13 (T): CA 66.290 66.290 66.554 -0.264 RESID 13 (T): CB 68.950 68.950 68.808 0.142 RESID 13 (T): H 7.881 7.881 8.137 -0.256 RESID 14 (L): N 120.121 120.121 122.473 -2.352 RESID 14 (L): HA 4.216 4.216 3.853 0.363 RESID 14 (L): C 177.610 177.610 178.634 -1.024 RESID 14 (L): CA 57.620 57.620 58.204 -0.584 RESID 14 (L): CB 41.830 41.830 40.885 0.945 RESID 14 (L): H 7.537 7.537 8.425 -0.888 RESID 15 (R): N 119.710 119.710 116.944 2.766 RESID 15 (R): HA 2.303 2.303 3.963 -1.660 RESID 15 (R): C 177.650 177.650 178.250 -0.600 RESID 15 (R): CA 59.050 59.050 59.077 -0.027 RESID 15 (R): CB 29.780 29.780 30.363 -0.583 RESID 15 (R): H 8.026 8.026 7.929 0.097 RESID 16 (M): N 113.235 113.235 115.431 -2.196 RESID 16 (M): HA 4.083 4.083 4.368 -0.285 RESID 16 (M): C 177.880 177.880 177.235 0.645 RESID 16 (M): CA 57.670 57.670 57.970 -0.300 RESID 16 (M): CB 32.250 32.250 33.011 -0.762 RESID 16 (M): H 7.189 7.189 7.944 -0.755 RESID 17 (E): N 116.908 116.908 118.173 -1.265 RESID 17 (E): HA 4.289 4.289 4.428 -0.139 RESID 17 (E): C 176.330 176.330 176.791 -0.461 RESID 17 (E): CA 56.400 56.400 55.577 0.823 RESID 17 (E): CB 31.660 31.660 30.880 0.780 RESID 17 (E): H 7.148 7.148 7.700 -0.552 RESID 18 (A): N 122.694 122.694 124.091 -1.397 RESID 18 (A): HA 4.318 4.318 4.127 0.191 RESID 18 (A): C 176.850 176.850 177.562 -0.712 RESID 18 (A): CA 51.490 51.490 52.490 -1.000 RESID 18 (A): CB 21.132 21.132 19.511 1.621 RESID 18 (A): H 7.531 7.531 7.949 -0.418 RESID 19 (D): N 123.564 123.564 123.113 0.451 RESID 19 (D): HA 4.662 4.662 4.700 -0.038 RESID 19 (D): CA 53.170 53.170 52.495 0.675 RESID 19 (D): CB 43.650 43.650 42.493 1.157 RESID 19 (D): H 8.728 8.728 7.979 0.749 RESID 20 (P): HA 2.507 2.507 3.236 -0.729 RESID 20 (P): C 178.873 178.873 178.025 0.848 RESID 20 (P): CA 64.314 64.314 64.658 -0.344 RESID 20 (P): CB 31.850 31.850 31.716 0.134 RESID 21 (S): N 115.315 115.315 114.938 0.377 RESID 21 (S): HA 4.132 4.132 4.144 -0.012 RESID 21 (S): C 176.140 176.140 175.798 0.342 RESID 21 (S): CA 61.561 61.561 61.424 0.137 RESID 21 (S): CB 62.602 62.602 62.914 -0.312 RESID 21 (S): H 8.673 8.673 8.612 0.061 RESID 22 (L): N 118.660 118.660 119.692 -1.032 RESID 22 (L): HA 4.592 4.592 4.059 0.533 RESID 22 (L): C 178.530 178.530 177.874 0.656 RESID 22 (L): CA 54.410 54.410 55.962 -1.552 RESID 22 (L): CB 42.960 42.960 41.722 1.238 RESID 22 (L): H 8.408 8.408 7.766 0.642 RESID 23 (H): N 121.418 121.418 118.884 2.534 RESID 23 (H): HA 4.571 4.571 4.390 0.181 RESID 23 (H): CA 61.010 61.010 61.383 -0.373 RESID 23 (H): CB 28.960 28.960 27.653 1.307 RESID 23 (H): H 7.945 7.945 7.708 0.237 RESID 24 (P): HA 4.360 4.360 4.219 0.141 RESID 24 (P): C 179.200 179.200 178.293 0.907 RESID 24 (P): CA 66.250 66.250 66.288 -0.038 RESID 24 (P): CB 31.370 31.370 31.142 0.228 RESID 25 (L): N 114.512 114.512 118.115 -3.603 RESID 25 (L): HA 3.683 3.683 3.982 -0.299 RESID 25 (L): C 177.400 177.400 178.924 -1.524 RESID 25 (L): CA 57.151 57.151 57.620 -0.469 RESID 25 (L): CB 40.740 40.740 41.431 -0.691 RESID 25 (L): H 7.201 7.201 7.436 -0.235 RESID 26 (F): N 115.083 115.083 117.258 -2.175 RESID 26 (F): HA 3.379 3.379 4.269 -0.890 RESID 26 (F): C 178.470 178.470 178.104 0.366 RESID 26 (F): CA 62.290 62.290 60.587 1.703 RESID 26 (F): CB 38.503 38.503 37.755 0.748 RESID 26 (F): H 7.249 7.249 7.907 -0.658 RESID 27 (E): N 119.115 119.115 120.422 -1.307 RESID 27 (E): HA 4.000 4.000 4.070 -0.070 RESID 27 (E): C 179.180 179.180 179.369 -0.189 RESID 27 (E): CA 59.310 59.310 59.513 -0.202 RESID 27 (E): CB 29.160 29.160 28.688 0.472 RESID 27 (E): H 7.303 7.303 8.463 -1.160 RESID 28 (Q): N 119.304 119.304 119.195 0.109 RESID 28 (Q): HA 3.273 3.273 3.843 -0.570 RESID 28 (Q): C 177.270 177.270 178.389 -1.119 RESID 28 (Q): CA 58.750 58.750 58.986 -0.236 RESID 28 (Q): CB 26.840 26.840 28.894 -2.054 RESID 28 (Q): H 7.099 7.099 7.687 -0.588 RESID 29 (F): N 117.236 117.236 121.637 -4.401 RESID 29 (F): HA 4.515 4.515 4.276 0.239 RESID 29 (F): C 177.500 177.500 177.409 0.091 RESID 29 (F): CA 56.550 56.550 61.523 -4.973 RESID 29 (F): CB 37.650 37.650 39.404 -1.754 RESID 29 (F): H 8.522 8.522 8.555 -0.033 RESID 30 (E): N 115.350 115.350 119.547 -4.197 RESID 30 (E): HA 3.832 3.832 4.036 -0.204 RESID 30 (E): C 177.860 177.860 178.650 -0.790 RESID 30 (E): CA 59.610 59.610 59.941 -0.332 RESID 30 (E): CB 30.210 30.210 29.654 0.556 RESID 30 (E): H 7.331 7.331 8.653 -1.322 RESID 31 (K): N 118.781 118.781 120.488 -1.707 RESID 31 (K): HA 4.066 4.066 3.959 0.107 RESID 31 (K): C 178.590 178.590 178.832 -0.242 RESID 31 (K): CA 58.790 58.790 59.286 -0.496 RESID 31 (K): CB 32.670 32.670 31.999 0.671 RESID 31 (K): H 7.571 7.571 7.823 -0.252 RESID 32 (F): N 115.669 115.669 117.060 -1.391 RESID 32 (F): HA 4.549 4.549 4.222 0.327 RESID 32 (F): C 178.050 178.050 177.907 0.143 RESID 32 (F): CA 58.010 58.010 60.232 -2.222 RESID 32 (F): CB 38.170 38.170 38.130 0.040 RESID 32 (F): H 8.930 8.930 8.170 0.760 RESID 33 (Y): N 118.327 118.327 121.169 -2.842 RESID 33 (Y): HA 3.809 3.809 4.180 -0.371 RESID 33 (Y): C 178.300 178.300 178.224 0.076 RESID 33 (Y): CA 61.920 61.920 62.174 -0.254 RESID 33 (Y): CB 38.700 38.700 38.623 0.076 RESID 33 (Y): H 8.079 8.079 8.089 -0.010 RESID 34 (E): N 121.381 121.381 119.562 1.819 RESID 34 (E): HA 3.822 3.822 3.874 -0.052 RESID 34 (E): C 178.400 178.400 178.152 0.248 RESID 34 (E): CA 59.640 59.640 58.894 0.746 RESID 34 (E): CB 29.035 29.035 29.677 -0.642 RESID 34 (E): H 8.034 8.034 8.377 -0.343 RESID 35 (E): N 114.457 114.457 116.625 -2.168 RESID 35 (E): HA 4.099 4.099 4.221 -0.122 RESID 35 (E): C 174.250 174.250 175.722 -1.472 RESID 35 (E): CA 56.050 56.050 56.138 -0.088 RESID 35 (E): CB 30.290 30.290 29.686 0.604 RESID 35 (E): H 7.775 7.775 7.915 -0.140 RESID 36 (K): N 116.469 116.469 116.454 0.015 RESID 36 (K): HA 1.932 1.932 2.767 -0.835 RESID 36 (K): C 174.800 174.800 174.956 -0.156 RESID 36 (K): CA 55.810 55.810 56.875 -1.065 RESID 36 (K): CB 32.640 32.640 30.465 2.175 RESID 36 (K): H 7.211 7.211 7.512 -0.301 RESID 37 (L): N 120.632 120.632 121.351 -0.719 RESID 37 (L): HA 4.378 4.378 4.190 0.188 RESID 37 (L): C 177.040 177.040 176.845 0.195 RESID 37 (L): CA 51.720 51.720 53.262 -1.542 RESID 37 (L): CB 39.610 39.610 38.949 0.661 RESID 37 (L): H 7.888 7.888 8.384 -0.496 RESID 38 (W): N 120.793 120.793 121.924 -1.131 RESID 38 (W): HA 4.300 4.300 3.894 0.406 RESID 38 (W): C 178.610 178.610 178.054 0.556 RESID 38 (W): CA 59.180 59.180 59.808 -0.628 RESID 38 (W): CB 30.350 30.350 28.637 1.713 RESID 38 (W): H 6.682 6.682 7.083 -0.401 RESID 39 (F): N 120.261 120.261 115.794 4.467 RESID 39 (F): HA 4.346 4.346 4.363 -0.017 RESID 39 (F): C 178.660 178.660 177.838 0.822 RESID 39 (F): CA 61.920 61.920 60.561 1.359 RESID 39 (F): CB 38.090 38.090 37.788 0.303 RESID 39 (F): H 8.994 8.994 7.761 1.233 RESID 40 (Q): N 122.518 122.518 119.199 3.319 RESID 40 (Q): HA 3.660 3.660 4.070 -0.410 RESID 40 (Q): C 178.620 178.620 178.482 0.138 RESID 40 (Q): CA 59.880 59.880 58.205 1.675 RESID 40 (Q): CB 25.511 25.511 28.306 -2.795 RESID 40 (Q): H 8.455 8.455 7.759 0.696 RESID 41 (L): N 119.549 119.549 123.247 -3.698 RESID 41 (L): HA 4.354 4.354 4.228 0.126 RESID 41 (L): C 178.570 178.570 178.552 0.018 RESID 41 (L): CA 58.200 58.200 58.576 -0.376 RESID 41 (L): CB 41.620 41.620 41.799 -0.179 RESID 41 (L): H 8.560 8.560 8.786 -0.226 RESID 42 (S): N 115.395 115.395 115.415 -0.020 RESID 42 (S): HA 4.554 4.554 4.384 0.170 RESID 42 (S): C 176.160 176.160 176.870 -0.710 RESID 42 (S): CA 61.680 61.680 63.196 -1.516 RESID 42 (S): CB 62.800 62.800 63.086 -0.286 RESID 42 (S): H 8.538 8.538 8.399 0.139 RESID 43 (E): N 124.101 124.101 122.539 1.562 RESID 43 (E): HA 4.152 4.152 4.073 0.079 RESID 43 (E): C 177.360 177.360 178.680 -1.320 RESID 43 (E): CA 60.190 60.190 59.732 0.458 RESID 43 (E): CB 29.750 29.750 29.166 0.584 RESID 43 (E): H 7.823 7.823 8.418 -0.595 RESID 44 (S): N 118.030 118.030 117.309 0.721 RESID 44 (S): HA 4.373 4.373 4.342 0.031 RESID 44 (S): C 176.600 176.600 176.898 -0.298 RESID 44 (S): CA 63.680 63.680 62.630 1.050 RESID 44 (S): CB 63.200 63.200 63.240 -0.040 RESID 44 (S): H 8.275 8.275 8.538 -0.263 RESID 45 (L): N 122.600 122.600 122.065 0.535 RESID 45 (L): HA 4.005 4.005 4.228 -0.223 RESID 45 (L): C 178.640 178.640 178.326 0.314 RESID 45 (L): CA 58.240 58.240 57.755 0.485 RESID 45 (L): CB 40.420 40.420 41.915 -1.495 RESID 45 (L): H 8.931 8.931 8.360 0.571 RESID 46 (T): N 119.400 119.400 116.368 3.032 RESID 46 (T): HA 4.269 4.269 4.330 -0.061 RESID 46 (T): C 175.550 175.550 176.640 -1.090 RESID 46 (T): CA 67.630 67.630 67.181 0.449 RESID 46 (T): CB 69.180 69.180 68.636 0.544 RESID 46 (T): H 8.965 8.965 8.514 0.451 RESID 47 (K): N 119.092 119.092 123.271 -4.179 RESID 47 (K): HA 4.148 4.148 4.078 0.070 RESID 47 (K): C 179.140 179.140 178.712 0.428 RESID 47 (K): CA 59.600 59.600 59.922 -0.322 RESID 47 (K): CB 32.380 32.380 32.324 0.056 RESID 47 (K): H 7.570 7.570 8.527 -0.957 RESID 48 (F): N 118.804 118.804 121.084 -2.280 RESID 48 (F): HA 3.895 3.895 4.150 -0.255 RESID 48 (F): C 177.500 177.500 176.951 0.549 RESID 48 (F): CA 62.250 62.250 58.432 3.818 RESID 48 (F): CB 40.060 40.060 38.587 1.473 RESID 48 (F): H 8.078 8.078 7.918 0.160 RESID 49 (F): N 118.774 118.774 120.183 -1.409 RESID 49 (F): HA 3.800 3.800 3.833 -0.033 RESID 49 (F): C 174.500 174.500 176.775 -2.275 RESID 49 (F): CA 63.160 63.160 61.370 1.790 RESID 49 (F): CB 38.850 38.850 39.230 -0.380 RESID 49 (F): H 9.302 9.302 8.162 1.140 RESID 50 (D): N 115.369 115.369 117.930 -2.561 RESID 50 (D): HA 4.754 4.754 4.313 0.441 RESID 50 (D): C 176.390 176.390 177.698 -1.308 RESID 50 (D): CA 54.540 54.540 56.420 -1.881 RESID 50 (D): CB 41.590 41.590 41.282 0.308 RESID 50 (D): H 7.704 7.704 8.145 -0.441 RESID 51 (D): N 122.112 122.112 118.661 3.451 RESID 51 (D): HA 4.495 4.495 4.455 0.040 RESID 51 (D): C 178.340 178.340 176.697 1.643 RESID 51 (D): CA 54.170 54.170 55.908 -1.738 RESID 51 (D): CB 42.800 42.800 41.742 1.058 RESID 51 (D): H 7.152 7.152 8.150 -0.998 RESID 52 (A): N 132.490 132.490 118.972 13.518 RESID 52 (A): HA 3.983 3.983 3.809 0.174 RESID 52 (A): C 180.230 180.230 178.812 1.418 RESID 52 (A): CA 55.320 55.320 53.094 2.226 RESID 52 (A): CB 18.849 18.849 16.871 1.978 RESID 52 (A): H 9.237 9.237 8.272 0.965 RESID 53 (K): N 115.706 115.706 119.326 -3.620 RESID 53 (K): HA 4.198 4.198 4.077 0.121 RESID 53 (K): C 178.610 178.610 177.104 1.506 RESID 53 (K): CA 57.516 57.516 58.583 -1.067 RESID 53 (K): CB 32.541 32.541 32.846 -0.305 RESID 53 (K): H 9.529 9.529 8.547 0.982 RESID 54 (S): N 113.307 113.307 110.790 2.517 RESID 54 (S): HA 3.820 3.820 4.774 -0.954 RESID 54 (S): C 175.130 175.130 174.090 1.040 RESID 54 (S): CA 58.380 58.380 57.700 0.680 RESID 54 (S): CB 63.740 63.740 63.251 0.489 RESID 54 (S): H 8.475 8.475 8.438 0.037 RESID 55 (T): N 117.143 117.143 120.700 -3.557 RESID 55 (T): HA 3.570 3.570 3.877 -0.307 RESID 55 (T): CA 70.110 70.110 68.646 1.464 RESID 55 (T): CB 66.730 66.730 66.915 -0.185 RESID 55 (T): H 7.345 7.345 8.067 -0.722 RESID 56 (P): HA 4.685 4.685 4.203 0.482 RESID 56 (P): C 177.270 177.270 179.054 -1.784 RESID 56 (P): CA 65.560 65.560 66.033 -0.473 RESID 56 (P): CB 31.554 31.554 31.322 0.232 RESID 57 (L): N 116.602 116.602 118.278 -1.676 RESID 57 (L): HA 4.528 4.528 4.026 0.502 RESID 57 (L): C 176.870 176.870 179.094 -2.224 RESID 57 (L): CA 54.527 54.527 57.719 -3.192 RESID 57 (L): CB 44.870 44.870 41.251 3.619 RESID 57 (L): H 8.410 8.410 8.630 -0.220 RESID 58 (R): N 117.730 117.730 118.283 -0.553 RESID 58 (R): HA 3.816 3.816 4.135 -0.319 RESID 58 (R): C 176.710 176.710 178.763 -2.053 RESID 58 (R): CA 62.480 62.480 58.999 3.481 RESID 58 (R): CB 30.985 30.985 29.843 1.143 RESID 58 (R): H 7.307 7.307 8.325 -1.018 RESID 59 (L): N 119.360 119.360 120.913 -1.553 RESID 59 (L): HA 4.217 4.217 4.083 0.134 RESID 59 (L): C 178.830 178.830 178.289 0.541 RESID 59 (L): CA 58.230 58.230 58.399 -0.169 RESID 59 (L): CB 41.360 41.360 41.910 -0.550 RESID 59 (L): H 8.927 8.927 8.233 0.694 RESID 60 (R): N 117.051 117.051 119.064 -2.013 RESID 60 (R): HA 4.271 4.271 4.008 0.263 RESID 60 (R): C 179.900 179.900 178.788 1.112 RESID 60 (R): CA 59.480 59.480 59.396 0.084 RESID 60 (R): CB 30.650 30.650 29.788 0.862 RESID 60 (R): H 8.298 8.298 7.628 0.670 RESID 61 (L): N 121.560 121.560 120.649 0.911 RESID 61 (L): HA 3.980 3.980 4.066 -0.086 RESID 61 (L): C 180.120 180.120 178.501 1.619 RESID 61 (L): CA 58.330 58.330 58.008 0.322 RESID 61 (L): CB 41.640 41.640 41.175 0.465 RESID 61 (L): H 8.416 8.416 7.969 0.447 RESID 62 (Y): N 123.523 123.523 120.519 3.004 RESID 62 (Y): HA 3.949 3.949 4.092 -0.143 RESID 62 (Y): C 176.620 176.620 177.772 -1.152 RESID 62 (Y): CA 62.940 62.940 62.106 0.834 RESID 62 (Y): CB 38.540 38.540 38.319 0.221 RESID 62 (Y): H 9.475 9.475 8.653 0.822 RESID 63 (D): N 118.115 118.115 118.555 -0.440 RESID 63 (D): HA 4.371 4.371 3.966 0.405 RESID 63 (D): C 178.850 178.850 177.915 0.935 RESID 63 (D): CA 57.250 57.250 56.989 0.261 RESID 63 (D): CB 41.830 41.830 41.255 0.575 RESID 63 (D): H 9.316 9.316 8.307 1.009 RESID 64 (N): N 112.269 112.269 114.298 -2.029 RESID 64 (N): HA 4.740 4.740 4.778 -0.038 RESID 64 (N): C 173.600 173.600 174.129 -0.529 RESID 64 (N): CA 54.390 54.390 52.754 1.636 RESID 64 (N): CB 40.582 40.582 40.533 0.049 RESID 64 (N): H 8.247 8.247 8.201 0.046 RESID 65 (F): N 117.496 117.496 117.560 -0.064 RESID 65 (F): HA 4.951 4.951 4.618 0.333 RESID 65 (F): C 173.620 173.620 175.630 -2.010 RESID 65 (F): CA 58.411 58.411 59.291 -0.880 RESID 65 (F): CB 41.930 41.930 41.473 0.457 RESID 65 (F): H 7.862 7.862 7.704 0.158 RESID 66 (V): N 117.620 117.620 120.411 -2.791 RESID 66 (V): HA 2.413 2.413 2.208 0.205 RESID 66 (V): C 176.390 176.390 177.067 -0.677 RESID 66 (V): CA 65.490 65.490 66.084 -0.594 RESID 66 (V): CB 30.340 30.340 31.668 -1.328 RESID 66 (V): H 7.831 7.831 8.728 -0.897 RESID 67 (S): N 110.222 110.222 115.563 -5.341 RESID 67 (S): HA 3.415 3.415 2.084 1.331 RESID 67 (S): C 174.940 174.940 175.744 -0.804 RESID 67 (S): CA 60.310 60.310 60.051 0.259 RESID 67 (S): CB 62.740 62.740 62.016 0.725 RESID 67 (S): H 7.379 7.379 7.437 -0.058 RESID 68 (K): N 118.440 118.440 120.231 -1.791 RESID 68 (K): HA 4.138 4.138 3.770 0.368 RESID 68 (K): C 177.590 177.590 176.682 0.908 RESID 68 (K): CA 56.777 56.777 57.679 -0.902 RESID 68 (K): CB 31.650 31.650 32.313 -0.663 RESID 68 (K): H 7.125 7.125 7.185 -0.060 RESID 69 (F): N 113.589 113.589 113.035 0.554 RESID 69 (F): HA 4.838 4.838 4.824 0.014 RESID 69 (F): C 175.910 175.910 175.512 0.398 RESID 69 (F): CA 56.180 56.180 55.396 0.784 RESID 69 (F): CB 37.750 37.750 37.727 0.023 RESID 69 (F): H 7.276 7.276 7.038 0.238 RESID 70 (Y): N 120.233 120.233 122.494 -2.261 RESID 70 (Y): HA 3.890 3.890 4.004 -0.114 RESID 70 (Y): C 173.710 173.710 177.726 -4.016 RESID 70 (Y): CA 60.020 60.020 61.997 -1.977 RESID 70 (Y): CB 37.590 37.590 37.356 0.234 RESID 70 (Y): H 7.055 7.055 7.371 -0.316 RESID 71 (D): N 115.241 115.241 116.148 -0.907 RESID 71 (D): HA 4.046 4.046 4.635 -0.589 RESID 71 (D): C 176.500 176.500 176.725 -0.225 RESID 71 (D): CA 53.490 53.490 54.879 -1.389 RESID 71 (D): CB 39.930 39.930 39.839 0.091 RESID 71 (D): H 8.193 8.193 8.757 -0.564 RESID 72 (K): N 117.453 117.453 118.418 -0.965 RESID 72 (K): HA 3.965 3.965 4.365 -0.400 RESID 72 (K): C 175.720 175.720 176.678 -0.958 RESID 72 (K): CA 54.580 54.580 57.012 -2.432 RESID 72 (K): CB 32.880 32.880 32.959 -0.079 RESID 72 (K): H 7.737 7.737 8.070 -0.333 RESID 73 (I): N 112.683 112.683 113.750 -1.067 RESID 73 (I): HA 4.490 4.490 4.616 -0.126 RESID 73 (I): C 174.170 174.170 173.998 0.172 RESID 73 (I): CA 58.390 58.390 58.720 -0.330 RESID 73 (I): CB 40.700 40.700 41.559 -0.860 RESID 73 (I): H 6.776 6.776 7.657 -0.881 RESID 74 (N): N 122.212 122.212 119.818 2.394 RESID 74 (N): HA 4.379 4.379 4.578 -0.199 RESID 74 (N): C 176.870 176.870 176.533 0.337 RESID 74 (N): CA 55.140 55.140 53.685 1.455 RESID 74 (N): CB 39.900 39.900 39.402 0.498 RESID 74 (N): H 8.615 8.615 8.785 -0.170 RESID 75 (Q): N 125.170 125.170 124.905 0.265 RESID 75 (Q): HA 4.178 4.178 3.692 0.486 RESID 75 (Q): C 176.850 176.850 177.347 -0.497 RESID 75 (Q): CA 59.660 59.660 58.819 0.841 RESID 75 (Q): CB 29.240 29.240 28.319 0.921 RESID 75 (Q): H 9.034 9.034 8.675 0.359 RESID 76 (L): N 117.920 117.920 118.456 -0.536 RESID 76 (L): HA 3.965 3.965 3.916 0.049 RESID 76 (L): C 179.680 179.680 178.552 1.128 RESID 76 (L): CA 57.470 57.470 56.622 0.848 RESID 76 (L): CB 40.460 40.460 41.363 -0.903 RESID 76 (L): H 8.090 8.090 7.651 0.439 RESID 77 (S): N 116.225 116.225 116.387 -0.162 RESID 77 (S): HA 3.922 3.922 3.626 0.296 RESID 77 (S): C 172.930 172.930 175.841 -2.911 RESID 77 (S): CA 62.290 62.290 61.515 0.775 RESID 77 (S): CB 62.500 62.500 62.875 -0.375 RESID 77 (S): H 7.510 7.510 7.555 -0.045 RESID 78 (V): N 117.910 117.910 120.107 -2.197 RESID 78 (V): HA 3.144 3.144 3.847 -0.703 RESID 78 (V): C 177.380 177.380 177.301 0.079 RESID 78 (V): CA 67.540 67.540 66.064 1.476 RESID 78 (V): CB 31.660 31.660 31.633 0.027 RESID 78 (V): H 7.315 7.315 7.422 -0.107 RESID 79 (V): N 115.795 115.795 121.050 -5.255 RESID 79 (V): HA 3.296 3.296 3.571 -0.275 RESID 79 (V): C 177.190 177.190 177.775 -0.585 RESID 79 (V): CA 67.010 67.010 67.180 -0.170 RESID 79 (V): CB 31.760 31.760 31.071 0.689 RESID 79 (V): H 7.571 7.571 7.995 -0.424 RESID 80 (K): N 119.090 119.090 120.926 -1.836 RESID 80 (K): HA 3.770 3.770 3.878 -0.108 RESID 80 (K): C 180.080 180.080 179.064 1.016 RESID 80 (K): CA 60.410 60.410 59.789 0.621 RESID 80 (K): CB 31.495 31.495 31.816 -0.321 RESID 80 (K): H 7.762 7.762 7.772 -0.010 RESID 81 (Y): N 120.664 120.664 118.290 2.374 RESID 81 (Y): HA 3.760 3.760 4.347 -0.587 RESID 81 (Y): C 178.834 178.834 178.284 0.550 RESID 81 (Y): CA 57.120 57.120 60.152 -3.032 RESID 81 (Y): CB 35.720 35.720 37.558 -1.838 RESID 81 (Y): H 8.320 8.320 7.893 0.427 RESID 82 (L): N 122.470 122.470 120.583 1.887 RESID 82 (L): HA 3.246 3.246 3.922 -0.676 RESID 82 (L): C 178.815 178.815 178.375 0.440 RESID 82 (L): CA 57.860 57.860 57.735 0.125 RESID 82 (L): CB 39.270 39.270 41.171 -1.901 RESID 82 (L): H 7.958 7.958 7.734 0.224 RESID 83 (L): N 119.300 119.300 119.821 -0.521 RESID 83 (L): HA 3.709 3.709 3.707 0.002 RESID 83 (L): C 177.820 177.820 178.709 -0.889 RESID 83 (L): CA 58.710 58.710 58.610 0.100 RESID 83 (L): CB 39.710 39.710 41.316 -1.606 RESID 83 (L): H 8.892 8.892 8.503 0.389 RESID 84 (A): N 119.895 119.895 120.174 -0.279 RESID 84 (A): HA 4.248 4.248 3.910 0.338 RESID 84 (A): C 180.330 180.330 179.765 0.565 RESID 84 (A): CA 54.730 54.730 55.414 -0.684 RESID 84 (A): CB 18.810 18.810 18.055 0.755 RESID 84 (A): H 8.169 8.169 8.599 -0.430 RESID 85 (S): N 115.940 115.940 115.694 0.246 RESID 85 (S): HA 4.343 4.343 4.148 0.195 RESID 85 (S): C 173.900 173.900 176.507 -2.607 RESID 85 (S): CA 60.480 60.480 62.410 -1.930 RESID 85 (S): CB 63.200 63.200 63.091 0.109 RESID 85 (S): H 7.820 7.820 7.685 0.135 RESID 86 (L): N 118.282 118.282 121.126 -2.844 RESID 86 (L): HA 4.225 4.225 4.206 0.019 RESID 86 (L): C 178.170 178.170 177.569 0.601 RESID 86 (L): CA 54.610 54.610 56.065 -1.455 RESID 86 (L): CB 42.156 42.156 41.928 0.228 RESID 86 (L): H 7.568 7.568 8.185 -0.617 RESID 87 (K): N 121.521 121.521 117.134 4.387 RESID 87 (K): HA 4.028 4.028 4.003 0.025 RESID 87 (K): C 176.880 176.880 177.978 -1.098 RESID 87 (K): CA 59.176 59.176 58.365 0.811 RESID 87 (K): CB 32.259 32.259 32.292 -0.033 RESID 87 (K): H 7.125 7.125 8.226 -1.101 RESID 88 (D): N 117.605 117.605 119.014 -1.409 RESID 88 (D): HA 4.668 4.668 4.538 0.130 RESID 88 (D): C 175.600 175.600 176.024 -0.424 RESID 88 (D): CA 54.600 54.600 55.834 -1.234 RESID 88 (D): CB 40.867 40.867 41.885 -1.018 RESID 88 (D): H 8.358 8.358 7.832 0.526 RESID 89 (S): N 113.811 113.811 116.257 -2.446 RESID 89 (S): HA 4.237 4.237 4.275 -0.038 RESID 89 (S): C 176.040 176.040 174.670 1.370 RESID 89 (S): CA 58.260 58.260 59.270 -1.010 RESID 89 (S): CB 63.831 63.831 63.789 0.042 RESID 89 (S): H 7.561 7.561 7.439 0.122 RESID 90 (K): N 125.490 125.490 124.415 1.075 RESID 90 (K): HA 4.105 4.105 4.250 -0.145 RESID 90 (K): C 175.110 175.110 174.988 0.122 RESID 90 (K): CA 55.080 55.080 56.037 -0.957 RESID 90 (K): CB 32.142 32.142 30.820 1.322 RESID 90 (K): H 8.723 8.723 8.506 0.217 RESID 91 (D): N 120.393 120.393 118.484 1.909 RESID 91 (D): HA 4.651 4.651 4.743 -0.092 RESID 91 (D): C 176.100 176.100 174.807 1.293 RESID 91 (D): CA 52.200 52.200 53.265 -1.065 RESID 91 (D): CB 40.700 40.700 43.053 -2.353 RESID 91 (D): H 7.924 7.924 7.559 0.365 RESID 92 (F): N 122.620 122.620 117.025 5.595 RESID 92 (F): HA 4.364 4.364 4.667 -0.303 RESID 92 (F): CA 60.200 60.200 58.185 2.015 RESID 92 (F): CB 39.800 39.800 41.686 -1.886 RESID 92 (F): H 7.823 7.823 8.466 -0.643 RESID 93 (D): N 117.970 117.970 122.182 -4.212 RESID 93 (D): HA 4.471 4.471 4.538 -0.067 RESID 93 (D): C 179.160 179.160 178.059 1.101 RESID 93 (D): CA 57.860 57.860 58.081 -0.221 RESID 93 (D): CB 40.310 40.310 41.177 -0.867 RESID 93 (D): H 8.309 8.309 8.972 -0.663 RESID 94 (E): N 123.150 123.150 119.833 3.317 RESID 94 (E): HA 4.136 4.136 4.075 0.061 RESID 94 (E): C 178.700 178.700 179.083 -0.383 RESID 94 (E): CA 59.340 59.340 59.991 -0.651 RESID 94 (E): CB 29.860 29.860 29.736 0.124 RESID 94 (E): H 7.884 7.884 8.945 -1.061 RESID 95 (S): N 115.910 115.910 116.232 -0.322 RESID 95 (S): HA 4.326 4.326 4.205 0.121 RESID 95 (S): C 175.360 175.360 176.750 -1.390 RESID 95 (S): CA 62.500 62.500 61.359 1.141 RESID 95 (S): CB 62.230 62.230 62.951 -0.721 RESID 95 (S): H 8.181 8.181 8.168 0.013 RESID 96 (L): N 119.630 119.630 123.269 -3.639 RESID 96 (L): HA 3.900 3.900 4.021 -0.121 RESID 96 (L): C 178.170 178.170 178.355 -0.185 RESID 96 (L): CA 58.330 58.330 57.973 0.357 RESID 96 (L): CB 41.550 41.550 41.608 -0.057 RESID 96 (L): H 8.238 8.238 8.302 -0.064 RESID 97 (K): N 120.131 120.131 118.553 1.578 RESID 97 (K): HA 4.063 4.063 3.902 0.161 RESID 97 (K): C 178.800 178.800 179.146 -0.346 RESID 97 (K): CA 59.460 59.460 60.255 -0.795 RESID 97 (K): CB 31.660 31.660 32.351 -0.691 RESID 97 (K): H 7.585 7.585 8.184 -0.599 RESID 98 (Y): N 117.727 117.727 118.877 -1.150 RESID 98 (Y): HA 4.060 4.060 4.233 -0.173 RESID 98 (Y): C 179.900 179.900 178.242 1.658 RESID 98 (Y): CA 63.130 63.130 62.260 0.871 RESID 98 (Y): CB 39.240 39.240 38.544 0.696 RESID 98 (Y): H 8.034 8.034 8.686 -0.652 RESID 99 (L): N 120.667 120.667 118.566 2.101 RESID 99 (L): HA 3.908 3.908 4.213 -0.305 RESID 99 (L): C 177.440 177.440 179.032 -1.592 RESID 99 (L): CA 58.560 58.560 56.766 1.794 RESID 99 (L): CB 42.040 42.040 40.921 1.119 RESID 99 (L): H 8.224 8.224 8.401 -0.177 RESID 100 (D): N 119.480 119.480 121.880 -2.400 RESID 100 (D): HA 4.330 4.330 4.380 -0.050 RESID 100 (D): C 179.770 179.770 177.794 1.976 RESID 100 (D): CA 57.530 57.530 57.952 -0.422 RESID 100 (D): CB 40.844 40.844 40.966 -0.122 RESID 100 (D): H 8.606 8.606 8.132 0.474 RESID 101 (D): N 120.060 120.060 120.510 -0.450 RESID 101 (D): HA 4.365 4.365 4.355 0.010 RESID 101 (D): C 178.410 178.410 178.209 0.201 RESID 101 (D): CA 57.020 57.020 57.462 -0.442 RESID 101 (D): CB 40.340 40.340 40.942 -0.602 RESID 101 (D): H 8.459 8.459 8.137 0.322 RESID 102 (L): N 121.600 121.600 120.629 0.971 RESID 102 (L): HA 3.897 3.897 4.062 -0.165 RESID 102 (L): C 178.890 178.890 178.160 0.730 RESID 102 (L): CA 57.238 57.238 57.873 -0.635 RESID 102 (L): CB 39.830 39.830 41.916 -2.086 RESID 102 (L): H 7.698 7.698 8.179 -0.481 RESID 103 (K): N 119.150 119.150 119.626 -0.476 RESID 103 (K): HA 3.601 3.601 4.070 -0.469 RESID 103 (K): C 177.630 177.630 178.668 -1.038 RESID 103 (K): CA 60.630 60.630 59.244 1.386 RESID 103 (K): CB 32.340 32.340 31.433 0.907 RESID 103 (K): H 8.128 8.128 8.374 -0.246 RESID 104 (A): N 119.949 119.949 122.762 -2.813 RESID 104 (A): HA 4.211 4.211 4.237 -0.026 RESID 104 (A): C 179.710 179.710 179.828 -0.118 RESID 104 (A): CA 55.120 55.120 54.545 0.575 RESID 104 (A): CB 17.844 17.844 18.262 -0.418 RESID 104 (A): H 8.119 8.119 8.056 0.064 RESID 105 (Q): N 119.420 119.420 118.594 0.826 RESID 105 (Q): HA 4.079 4.079 3.940 0.139 RESID 105 (Q): C 179.850 179.850 178.405 1.445 RESID 105 (Q): CA 58.910 58.910 58.577 0.333 RESID 105 (Q): CB 27.850 27.850 28.083 -0.233 RESID 105 (Q): H 8.023 8.023 8.143 -0.120 RESID 106 (F): N 119.920 119.920 119.336 0.584 RESID 106 (F): HA 4.340 4.340 4.260 0.080 RESID 106 (F): C 178.010 178.010 178.023 -0.013 RESID 106 (F): CA 57.330 57.330 61.005 -3.675 RESID 106 (F): CB 37.200 37.200 38.474 -1.274 RESID 106 (F): H 8.541 8.541 7.787 0.754 RESID 107 (Q): N 118.943 118.943 119.320 -0.377 RESID 107 (Q): HA 4.094 4.094 4.017 0.077 RESID 107 (Q): C 179.370 179.370 178.538 0.832 RESID 107 (Q): CA 59.270 59.270 59.449 -0.179 RESID 107 (Q): CB 28.490 28.490 28.544 -0.054 RESID 107 (Q): H 8.753 8.753 8.524 0.229 RESID 108 (E): N 121.230 121.230 119.502 1.728 RESID 108 (E): HA 4.141 4.141 4.191 -0.050 RESID 108 (E): C 179.460 179.460 179.135 0.325 RESID 108 (E): CA 59.100 59.100 58.527 0.573 RESID 108 (E): CB 29.220 29.220 29.688 -0.468 RESID 108 (E): H 8.183 8.183 7.756 0.427 RESID 109 (L): N 120.196 120.196 120.704 -0.508 RESID 109 (L): HA 4.087 4.087 4.002 0.085 RESID 109 (L): C 179.600 179.600 178.764 0.836 RESID 109 (L): CA 58.010 58.010 57.755 0.255 RESID 109 (L): CB 41.660 41.660 41.517 0.144 RESID 109 (L): H 7.988 7.988 8.127 -0.139 RESID 110 (D): N 119.355 119.355 120.515 -1.160 RESID 110 (D): HA 4.594 4.594 4.310 0.284 RESID 110 (D): C 178.110 178.110 178.578 -0.468 RESID 110 (D): CA 56.360 56.360 58.410 -2.050 RESID 110 (D): CB 40.220 40.220 40.618 -0.398 RESID 110 (D): H 7.962 7.962 8.757 -0.795 RESID 111 (S): N 115.990 115.990 115.354 0.636 RESID 111 (S): HA 4.345 4.345 4.232 0.113 RESID 111 (S): C 175.640 175.640 176.298 -0.658 RESID 111 (S): CA 60.490 60.490 60.695 -0.205 RESID 111 (S): CB 63.225 63.225 63.194 0.031 RESID 111 (S): H 8.067 8.067 7.887 0.180 RESID 112 (K): N 120.764 120.764 119.718 1.046 RESID 112 (K): HA 4.314 4.314 4.156 0.158 RESID 112 (K): C 176.940 176.940 177.632 -0.692 RESID 112 (K): CA 56.927 56.927 58.670 -1.743 RESID 112 (K): CB 32.559 32.559 32.917 -0.358 RESID 112 (K): H 7.734 7.734 7.610 0.124 RESID 113 (K): N 119.910 119.910 114.062 5.848 RESID 113 (K): HA 4.247 4.247 4.519 -0.272 RESID 113 (K): C 176.870 176.870 177.748 -0.878 RESID 113 (K): CA 57.011 57.011 57.630 -0.619 RESID 113 (K): CB 32.518 32.518 33.097 -0.579 RESID 113 (K): H 7.836 7.836 8.237 -0.401 RESID 114 (Q): N 120.303 120.303 120.797 -0.494 RESID 114 (Q): HA 4.289 4.289 4.148 0.141 RESID 114 (Q): CA 56.330 56.330 58.666 -2.336 RESID 114 (Q): CB 29.180 29.180 28.751 0.429 RESID 114 (Q): H 8.333 8.333 7.931 0.402 RESID 115 (R): N 121.335 121.335 119.959 1.376 RESID 115 (R): HA 4.306 4.306 4.080 0.226 RESID 115 (R): CA 56.610 56.610 57.014 -0.404 RESID 115 (R): CB 30.640 30.640 29.616 1.024 RESID 115 (R): H 8.347 8.347 8.480 -0.133 RESID 116 (N): HA 4.785 4.785 4.517 0.268 RESID 116 (N): C 175.130 175.130 176.722 -1.592 RESID 116 (N): CA 53.100 53.100 55.466 -2.366 RESID 116 (N): CB 39.090 39.090 38.465 0.625 RESID 117 (N): N 118.260 118.260 116.113 2.147 RESID 117 (N): HA 4.711 4.711 4.901 -0.190 RESID 117 (N): C 175.610 175.610 177.231 -1.621 RESID 117 (N): CA 53.230 53.230 53.516 -0.286 RESID 117 (N): CB 38.729 38.729 39.709 -0.980 RESID 117 (N): H 8.428 8.428 8.218 0.210 RESID 118 (G): N 109.052 109.052 109.474 -0.422 RESID 118 (G): C 174.210 174.210 175.697 -1.487 RESID 118 (G): CA 45.415 45.415 47.343 -1.928 RESID 118 (G): H 8.486 8.486 8.641 -0.155 RESID 119 (S): N 115.711 115.711 115.001 0.710 RESID 119 (S): HA 4.450 4.450 4.216 0.234 RESID 119 (S): C 174.290 174.290 175.043 -0.753 RESID 119 (S): CA 58.450 58.450 58.978 -0.528 RESID 119 (S): CB 63.940 63.940 62.943 0.997 RESID 119 (S): H 8.027 8.027 8.096 -0.069 RESID 120 (K): N 122.990 122.990 120.815 2.175 RESID 120 (K): HA 4.313 4.313 4.067 0.246 RESID 120 (K): CA 56.070 56.070 58.086 -2.016 RESID 120 (K): CB 32.780 32.780 32.747 0.033 RESID 120 (K): H 8.446 8.446 7.644 0.802 RESID 121 (D): N 121.190 121.190 115.901 5.289 RESID 121 (D): HA 4.594 4.594 4.765 -0.171 RESID 121 (D): CA 54.800 54.800 52.377 2.423 RESID 121 (D): CB 41.770 41.770 42.506 -0.736 RESID 121 (D): H 8.194 8.194 7.524 0.670 RESID 122 (H): HA 4.839 4.839 4.364 0.475 RESID 122 (H): C 175.170 175.170 175.792 -0.622 RESID 122 (H): CA 56.490 56.490 57.712 -1.222 RESID 122 (H): CB 28.010 28.010 30.148 -2.138 RESID 123 (G): N 109.174 109.174 105.392 3.782 RESID 123 (G): C 175.700 175.700 172.629 3.071 RESID 123 (G): CA 47.260 47.260 44.870 2.390 RESID 123 (G): H 8.617 8.617 7.768 0.849 RESID 124 (D): N 120.900 120.900 118.918 1.982 RESID 124 (D): HA 4.435 4.435 4.647 -0.212 RESID 124 (D): C 176.890 176.890 176.863 0.027 RESID 124 (D): CA 56.900 56.900 52.904 3.997 RESID 124 (D): CB 40.170 40.170 42.747 -2.577 RESID 124 (D): H 8.704 8.704 7.887 0.817 RESID 125 (G): N 109.476 109.476 110.392 -0.916 RESID 125 (G): C 174.840 174.840 176.131 -1.291 RESID 125 (G): CA 47.150 47.150 46.785 0.365 RESID 125 (G): H 8.436 8.436 8.574 -0.138 RESID 126 (I): N 121.826 121.826 121.618 0.208 RESID 126 (I): HA 3.657 3.657 3.829 -0.172 RESID 126 (I): C 179.600 179.600 177.025 2.575 RESID 126 (I): CA 66.200 66.200 63.585 2.615 RESID 126 (I): CB 38.080 38.080 37.533 0.547 RESID 126 (I): H 8.469 8.469 7.894 0.575 RESID 127 (L): N 119.710 119.710 122.036 -2.326 RESID 127 (L): HA 4.228 4.228 4.041 0.187 RESID 127 (L): C 180.380 180.380 178.448 1.932 RESID 127 (L): CA 58.290 58.290 58.111 0.180 RESID 127 (L): CB 41.900 41.900 40.977 0.923 RESID 127 (L): H 7.955 7.955 7.940 0.015 RESID 128 (L): N 119.500 119.500 120.415 -0.915 RESID 128 (L): HA 4.222 4.222 4.026 0.196 RESID 128 (L): C 176.100 176.100 179.028 -2.928 RESID 128 (L): CA 57.840 57.840 58.168 -0.328 RESID 128 (L): CB 42.300 42.300 41.275 1.025 RESID 128 (L): H 7.482 7.482 7.943 -0.461 RESID 129 (I): N 121.176 121.176 119.227 1.949 RESID 129 (I): HA 3.440 3.440 3.532 -0.092 RESID 129 (I): C 177.590 177.590 177.931 -0.341 RESID 129 (I): CA 66.530 66.530 65.672 0.858 RESID 129 (I): CB 38.090 38.090 37.331 0.759 RESID 129 (I): H 8.238 8.238 7.355 0.883 RESID 130 (D): N 120.580 120.580 120.494 0.086 RESID 130 (D): HA 4.561 4.561 4.363 0.198 RESID 130 (D): C 180.380 180.380 178.548 1.832 RESID 130 (D): CA 58.010 58.010 57.755 0.255 RESID 130 (D): CB 39.800 39.800 40.872 -1.072 RESID 130 (D): H 9.175 9.175 8.664 0.511 RESID 131 (S): N 117.055 117.055 116.057 0.998 RESID 131 (S): HA 4.350 4.350 4.156 0.194 RESID 131 (S): CA 61.610 61.610 62.226 -0.616 RESID 131 (S): CB 62.670 62.670 63.078 -0.408 RESID 131 (S): H 8.147 8.147 7.959 0.188 RESID 132 (E): N 125.100 125.100 122.371 2.729 RESID 132 (E): HA 4.076 4.076 4.177 -0.101 RESID 132 (E): C 178.170 178.170 179.037 -0.867 RESID 132 (E): CA 58.250 58.250 58.897 -0.647 RESID 132 (E): CB 29.240 29.240 29.256 -0.016 RESID 132 (E): H 7.992 7.992 8.223 -0.231 RESID 133 (I): N 126.599 126.599 120.972 5.627 RESID 133 (I): HA 3.418 3.418 3.708 -0.290 RESID 133 (I): C 177.100 177.100 177.820 -0.720 RESID 133 (I): CA 66.950 66.950 63.745 3.204 RESID 133 (I): CB 38.390 38.390 36.797 1.593 RESID 133 (I): H 9.336 9.336 8.541 0.795 RESID 134 (A): N 120.800 120.800 122.659 -1.859 RESID 134 (A): HA 4.192 4.192 3.986 0.206 RESID 134 (A): C 180.640 180.640 179.826 0.814 RESID 134 (A): CA 55.400 55.400 55.565 -0.165 RESID 134 (A): CB 17.460 17.460 18.176 -0.716 RESID 134 (A): H 7.846 7.846 8.374 -0.528 RESID 135 (R): N 118.650 118.650 118.338 0.312 RESID 135 (R): HA 3.970 3.970 3.987 -0.017 RESID 135 (R): C 178.830 178.830 178.955 -0.125 RESID 135 (R): CA 59.460 59.460 59.782 -0.322 RESID 135 (R): CB 31.040 31.040 30.188 0.852 RESID 135 (R): H 7.906 7.906 8.217 -0.311 RESID 136 (T): N 117.218 117.218 115.060 2.158 RESID 136 (T): HA 3.688 3.688 4.188 -0.500 RESID 136 (T): C 176.190 176.190 175.874 0.316 RESID 136 (T): CA 67.480 67.480 66.095 1.385 RESID 136 (T): CB 67.920 67.920 68.832 -0.912 RESID 136 (T): H 8.228 8.228 8.240 -0.012 RESID 137 (Y): N 121.070 121.070 120.744 0.326 RESID 137 (Y): HA 4.060 4.060 4.329 -0.269 RESID 137 (Y): C 178.380 178.380 176.997 1.383 RESID 137 (Y): CA 62.860 62.860 60.495 2.365 RESID 137 (Y): CB 37.870 37.870 39.148 -1.278 RESID 137 (Y): H 8.485 8.485 8.239 0.246 RESID 138 (L): N 119.140 119.140 120.156 -1.016 RESID 138 (L): HA 4.030 4.030 4.159 -0.129 RESID 138 (L): CA 57.520 57.520 56.604 0.916 RESID 138 (L): CB 41.950 41.950 41.843 0.107 RESID 138 (L): H 7.524 7.524 7.976 -0.452 RESID 139 (L): N 119.980 119.980 122.340 -2.360 RESID 139 (L): HA 3.967 3.967 4.126 -0.159 RESID 139 (L): CA 57.310 57.310 55.575 1.735 RESID 139 (L): CB 41.490 41.490 41.570 -0.080 RESID 139 (L): H 7.608 7.608 7.708 -0.100 RESID 140 (K): N 118.940 118.940 124.791 -5.851 RESID 140 (K): HA 3.691 3.691 4.339 -0.648 RESID 140 (K): CA 58.660 58.660 55.659 3.001 RESID 140 (K): CB 32.590 32.590 34.733 -2.143 RESID 140 (K): H 7.858 7.858 7.681 0.177 RESID 141 (N): N 116.896 116.896 119.667 -2.771 RESID 141 (N): HA 4.551 4.551 4.728 -0.177 RESID 141 (N): CA 54.600 54.600 53.778 0.822 RESID 141 (N): CB 38.550 38.550 39.363 -0.813 RESID 141 (N): H 8.011 8.011 8.574 -0.563 RESID 142 (D): N 120.270 120.270 119.501 0.769 RESID 142 (D): HA 4.562 4.562 4.446 0.116 RESID 142 (D): CA 55.800 55.800 55.231 0.569 RESID 142 (D): CB 40.920 40.920 40.951 -0.031 RESID 142 (D): H 8.012 8.012 8.161 -0.149 RESID 143 (L): N 120.828 120.828 119.501 1.327 RESID 143 (L): HA 4.290 4.290 4.299 -0.009 RESID 143 (L): CA 56.490 56.490 54.243 2.247 RESID 143 (L): CB 42.370 42.370 43.740 -1.370 RESID 143 (L): H 7.844 7.844 7.450 0.394 RESID 144 (V): N 119.340 119.340 120.028 -0.688 RESID 144 (V): HA 3.958 3.958 3.983 -0.025 RESID 144 (V): CA 63.680 63.680 63.359 0.321 RESID 144 (V): CB 32.170 32.170 32.016 0.154 RESID 144 (V): H 7.870 7.870 8.159 -0.289 RESID 145 (K): N 119.706 119.706 123.042 -3.336 RESID 145 (K): HA 4.219 4.219 4.365 -0.146 RESID 145 (K): CA 57.090 57.090 56.076 1.014 RESID 145 (K): CB 33.040 33.040 33.018 0.022 RESID 145 (K): H 8.029 8.029 8.659 -0.630 RESID 146 (A): N 123.501 123.501 122.851 0.650 RESID 146 (A): HA 4.238 4.238 4.532 -0.294 RESID 146 (A): CA 53.170 53.170 51.942 1.228 RESID 146 (A): CB 18.860 18.860 20.599 -1.739 RESID 146 (A): H 8.113 8.113 7.682 0.431 RESID 147 (R): N 119.440 119.440 119.767 -0.327 RESID 147 (R): CA 56.950 56.950 55.816 1.134 RESID 147 (R): CB 31.590 31.590 31.661 -0.071 RESID 147 (R): H 8.148 8.148 8.439 -0.291 RESID 148 (D): N 120.550 120.550 124.149 -3.599 RESID 148 (D): HA 4.560 4.560 4.732 -0.172 RESID 148 (D): CA 54.780 54.780 53.977 0.803 RESID 148 (D): CB 40.880 40.880 42.877 -1.997 RESID 148 (D): H 8.241 8.241 8.179 0.062 RESID 149 (L): N 121.270 121.270 122.040 -0.770 RESID 149 (L): HA 4.234 4.234 4.352 -0.118 RESID 149 (L): CA 55.280 55.280 56.736 -1.456 RESID 149 (L): CB 42.004 42.004 42.434 -0.430 RESID 149 (L): H 7.975 7.975 8.415 -0.440 RESID 150 (L): N 119.970 119.970 120.708 -0.738 RESID 150 (L): CA 55.500 55.500 57.097 -1.597 RESID 150 (L): CB 42.430 42.430 42.054 0.376 RESID 150 (L): H 7.882 7.882 8.281 -0.399 RESID 151 (D): N 120.490 120.490 117.974 2.516 RESID 151 (D): HA 4.221 4.221 4.490 -0.269 RESID 151 (D): CA 55.020 55.020 55.014 0.006 RESID 151 (D): CB 41.400 41.400 41.207 0.193 RESID 151 (D): H 8.125 8.125 8.373 -0.248 RESID 152 (D): N 120.280 120.280 120.755 -0.475 RESID 152 (D): HA 4.563 4.563 4.412 0.151 RESID 152 (D): CA 54.500 54.500 55.734 -1.234 RESID 152 (D): CB 41.050 41.050 41.098 -0.048 RESID 152 (D): H 8.178 8.178 7.488 0.690 RESID 153 (L): N 121.736 121.736 119.923 1.813 RESID 153 (L): HA 4.241 4.241 4.734 -0.493 RESID 153 (L): CA 56.050 56.050 53.117 2.933 RESID 153 (L): CB 42.040 42.040 44.546 -2.506 RESID 153 (L): H 8.126 8.126 7.532 0.594 RESID 155 (K): N 120.974 120.974 118.753 2.221 RESID 155 (K): HA 4.309 4.309 4.248 0.061 RESID 155 (K): CA 56.100 56.100 57.980 -1.880 RESID 155 (K): CB 32.930 32.930 31.159 1.771 RESID 155 (K): H 7.969 7.969 8.501 -0.532 RESID 156 (T): N 114.520 114.520 112.037 2.483 RESID 156 (T): HA 4.290 4.290 4.132 0.158 RESID 156 (T): CA 62.300 62.300 65.194 -2.894 RESID 156 (T): CB 69.670 69.670 69.022 0.647 RESID 156 (T): H 8.076 8.076 8.040 0.036 RESID 157 (L): N 120.050 120.050 120.186 -0.136 RESID 157 (L): HA 4.181 4.181 4.616 -0.435 RESID 157 (L): CA 56.820 56.820 54.906 1.914 RESID 157 (L): CB 43.300 43.300 44.096 -0.796 RESID 157 (L): H 8.304 8.304 7.916 0.388 RESID 158 (D): N 124.410 124.410 121.955 2.455 RESID 158 (D): HA 4.511 4.511 4.537 -0.026 RESID 158 (D): CA 54.680 54.680 55.891 -1.211 RESID 158 (D): CB 40.695 40.695 41.714 -1.019 RESID 158 (D): H 7.975 7.975 8.172 -0.197 RESID 159 (K): N 128.070 128.070 123.172 4.898 RESID 159 (K): HA 4.317 4.317 4.564 -0.247 RESID 159 (K): CA 56.140 56.140 55.198 0.942 RESID 159 (K): CB 32.780 32.780 35.578 -2.797 RESID 159 (K): H 7.965 7.965 8.358 -0.393 N HA C CA CB H RESID 3 (N): -0.651 0.110 -1.427 0.333 0.446 -0.353 RESID 4 (N): -5.870 0.279 -1.234 -1.609 0.035 -0.290 RESID 5 (H): 1.751 0.166 -1.805 -1.912 0.109 0.434 RESID 6 (E): 1.020 0.082 -0.911 -0.985 0.145 0.727 RESID 7 (I): -0.367 0.089 -1.129 -1.698 0.029 0.790 RESID 8 (D): -0.516 -0.051 0.443 -0.662 -0.116 -0.532 RESID 9 (T): -1.511 -0.015 0.073 -1.750 -0.070 0.520 RESID 10 (I): 1.289 0.286 2.498 -2.531 0.397 -0.607 RESID 11 (L): -2.233 0.207 -0.362 -0.360 0.841 -0.188 RESID 12 (S): -0.805 -0.208 0.183 -0.520 -0.651 -0.090 RESID 13 (T): -2.933 -0.042 0.123 -0.264 0.142 -0.256 RESID 14 (L): -2.352 0.363 -1.024 -0.584 0.945 -0.888 RESID 15 (R): 2.766 -1.660 -0.600 -0.027 -0.583 0.097 RESID 16 (M): -2.196 -0.285 0.645 -0.300 -0.762 -0.755 RESID 17 (E): -1.265 -0.139 -0.461 0.823 0.780 -0.552 RESID 18 (A): -1.397 0.191 -0.712 -1.000 1.621 -0.418 RESID 19 (D): 0.451 -0.038 ----- 0.675 1.157 0.749 RESID 20 (P): ----- -0.729 0.848 -0.344 0.134 ----- RESID 21 (S): 0.377 -0.012 0.342 0.137 -0.312 0.061 RESID 22 (L): -1.032 0.533 0.656 -1.552 1.238 0.642 RESID 23 (H): 2.534 0.181 ----- -0.373 1.307 0.237 RESID 24 (P): ----- 0.141 0.907 -0.038 0.228 ----- RESID 25 (L): -3.603 -0.299 -1.524 -0.469 -0.691 -0.235 RESID 26 (F): -2.175 -0.890 0.366 1.703 0.748 -0.658 RESID 27 (E): -1.307 -0.070 -0.189 -0.202 0.472 -1.160 RESID 28 (Q): 0.109 -0.570 -1.119 -0.236 -2.054 -0.588 RESID 29 (F): -4.401 0.239 0.091 -4.973 -1.754 -0.033 RESID 30 (E): -4.197 -0.204 -0.790 -0.332 0.556 -1.322 RESID 31 (K): -1.707 0.107 -0.242 -0.496 0.671 -0.252 RESID 32 (F): -1.391 0.327 0.143 -2.222 0.040 0.760 RESID 33 (Y): -2.842 -0.371 0.076 -0.254 0.076 -0.010 RESID 34 (E): 1.819 -0.052 0.248 0.746 -0.642 -0.343 RESID 35 (E): -2.168 -0.122 -1.472 -0.088 0.604 -0.140 RESID 36 (K): 0.015 -0.835 -0.156 -1.065 2.175 -0.301 RESID 37 (L): -0.719 0.188 0.195 -1.542 0.661 -0.496 RESID 38 (W): -1.131 0.406 0.556 -0.628 1.713 -0.401 RESID 39 (F): 4.467 -0.017 0.822 1.359 0.303 1.233 RESID 40 (Q): 3.319 -0.410 0.138 1.675 -2.795 0.696 RESID 41 (L): -3.698 0.126 0.018 -0.376 -0.179 -0.226 RESID 42 (S): -0.020 0.170 -0.710 -1.516 -0.286 0.139 RESID 43 (E): 1.562 0.079 -1.320 0.458 0.584 -0.595 RESID 44 (S): 0.721 0.031 -0.298 1.050 -0.040 -0.263 RESID 45 (L): 0.535 -0.223 0.314 0.485 -1.495 0.571 RESID 46 (T): 3.032 -0.061 -1.090 0.449 0.544 0.451 RESID 47 (K): -4.179 0.070 0.428 -0.322 0.056 -0.957 RESID 48 (F): -2.280 -0.255 0.549 3.818 1.473 0.160 RESID 49 (F): -1.409 -0.033 -2.275 1.790 -0.380 1.140 RESID 50 (D): -2.561 0.441 -1.308 -1.881 0.308 -0.441 RESID 51 (D): 3.451 0.040 1.643 -1.738 1.058 -0.998 RESID 52 (A): 13.518 0.174 1.418 2.226 1.978 0.965 RESID 53 (K): -3.620 0.121 1.506 -1.067 -0.305 0.982 RESID 54 (S): 2.517 -0.954 1.040 0.680 0.489 0.037 RESID 55 (T): -3.557 -0.307 ----- 1.464 -0.185 -0.722 RESID 56 (P): ----- 0.482 -1.784 -0.473 0.232 ----- RESID 57 (L): -1.676 0.502 -2.224 -3.192 3.619 -0.220 RESID 58 (R): -0.553 -0.319 -2.053 3.481 1.143 -1.018 RESID 59 (L): -1.553 0.134 0.541 -0.169 -0.550 0.694 RESID 60 (R): -2.013 0.263 1.112 0.084 0.862 0.670 RESID 61 (L): 0.911 -0.086 1.619 0.322 0.465 0.447 RESID 62 (Y): 3.004 -0.143 -1.152 0.834 0.221 0.822 RESID 63 (D): -0.440 0.405 0.935 0.261 0.575 1.009 RESID 64 (N): -2.029 -0.038 -0.529 1.636 0.049 0.046 RESID 65 (F): -0.064 0.333 -2.010 -0.880 0.457 0.158 RESID 66 (V): -2.791 0.205 -0.677 -0.594 -1.328 -0.897 RESID 67 (S): -5.341 1.331 -0.804 0.259 0.725 -0.058 RESID 68 (K): -1.791 0.368 0.908 -0.902 -0.663 -0.060 RESID 69 (F): 0.554 0.014 0.398 0.784 0.023 0.238 RESID 70 (Y): -2.261 -0.114 -4.016 -1.977 0.234 -0.316 RESID 71 (D): -0.907 -0.589 -0.225 -1.389 0.091 -0.564 RESID 72 (K): -0.965 -0.400 -0.958 -2.432 -0.079 -0.333 RESID 73 (I): -1.067 -0.126 0.172 -0.330 -0.860 -0.881 RESID 74 (N): 2.394 -0.199 0.337 1.455 0.498 -0.170 RESID 75 (Q): 0.265 0.486 -0.497 0.841 0.921 0.359 RESID 76 (L): -0.536 0.049 1.128 0.848 -0.903 0.439 RESID 77 (S): -0.162 0.296 -2.911 0.775 -0.375 -0.045 RESID 78 (V): -2.197 -0.703 0.079 1.476 0.027 -0.107 RESID 79 (V): -5.255 -0.275 -0.585 -0.170 0.689 -0.424 RESID 80 (K): -1.836 -0.108 1.016 0.621 -0.321 -0.010 RESID 81 (Y): 2.374 -0.587 0.550 -3.032 -1.838 0.427 RESID 82 (L): 1.887 -0.676 0.440 0.125 -1.901 0.224 RESID 83 (L): -0.521 0.002 -0.889 0.100 -1.606 0.389 RESID 84 (A): -0.279 0.338 0.565 -0.684 0.755 -0.430 RESID 85 (S): 0.246 0.195 -2.607 -1.930 0.109 0.135 RESID 86 (L): -2.844 0.019 0.601 -1.455 0.228 -0.617 RESID 87 (K): 4.387 0.025 -1.098 0.811 -0.033 -1.101 RESID 88 (D): -1.409 0.130 -0.424 -1.234 -1.018 0.526 RESID 89 (S): -2.446 -0.038 1.370 -1.010 0.042 0.122 RESID 90 (K): 1.075 -0.145 0.122 -0.957 1.322 0.217 RESID 91 (D): 1.909 -0.092 1.293 -1.065 -2.353 0.365 RESID 92 (F): 5.595 -0.303 ----- 2.015 -1.886 -0.643 RESID 93 (D): -4.212 -0.067 1.101 -0.221 -0.867 -0.663 RESID 94 (E): 3.317 0.061 -0.383 -0.651 0.124 -1.061 RESID 95 (S): -0.322 0.121 -1.390 1.141 -0.721 0.013 RESID 96 (L): -3.639 -0.121 -0.185 0.357 -0.057 -0.064 RESID 97 (K): 1.578 0.161 -0.346 -0.795 -0.691 -0.599 RESID 98 (Y): -1.150 -0.173 1.658 0.871 0.696 -0.652 RESID 99 (L): 2.101 -0.305 -1.592 1.794 1.119 -0.177 RESID 100 (D): -2.400 -0.050 1.976 -0.422 -0.122 0.474 RESID 101 (D): -0.450 0.010 0.201 -0.442 -0.602 0.322 RESID 102 (L): 0.971 -0.165 0.730 -0.635 -2.086 -0.481 RESID 103 (K): -0.476 -0.469 -1.038 1.386 0.907 -0.246 RESID 104 (A): -2.813 -0.026 -0.118 0.575 -0.418 0.064 RESID 105 (Q): 0.826 0.139 1.445 0.333 -0.233 -0.120 RESID 106 (F): 0.584 0.080 -0.013 -3.675 -1.274 0.754 RESID 107 (Q): -0.377 0.077 0.832 -0.179 -0.054 0.229 RESID 108 (E): 1.728 -0.050 0.325 0.573 -0.468 0.427 RESID 109 (L): -0.508 0.085 0.836 0.255 0.144 -0.139 RESID 110 (D): -1.160 0.284 -0.468 -2.050 -0.398 -0.795 RESID 111 (S): 0.636 0.113 -0.658 -0.205 0.031 0.180 RESID 112 (K): 1.046 0.158 -0.692 -1.743 -0.358 0.124 RESID 113 (K): 5.848 -0.272 -0.878 -0.619 -0.579 -0.401 RESID 114 (Q): -0.494 0.141 ----- -2.336 0.429 0.402 RESID 115 (R): 1.376 0.226 ----- -0.404 1.024 -0.133 RESID 116 (N): ----- 0.268 -1.592 -2.366 0.625 ----- RESID 117 (N): 2.147 -0.190 -1.621 -0.286 -0.980 0.210 RESID 118 (G): -0.422 ----- -1.487 -1.928 ----- -0.155 RESID 119 (S): 0.710 0.234 -0.753 -0.528 0.997 -0.069 RESID 120 (K): 2.175 0.246 ----- -2.016 0.033 0.802 RESID 121 (D): 5.289 -0.171 ----- 2.423 -0.736 0.670 RESID 122 (H): ----- 0.475 -0.622 -1.222 -2.138 ----- RESID 123 (G): 3.782 ----- 3.071 2.390 ----- 0.849 RESID 124 (D): 1.982 -0.212 0.027 3.997 -2.577 0.817 RESID 125 (G): -0.916 ----- -1.291 0.365 ----- -0.138 RESID 126 (I): 0.208 -0.172 2.575 2.615 0.547 0.575 RESID 127 (L): -2.326 0.187 1.932 0.180 0.923 0.015 RESID 128 (L): -0.915 0.196 -2.928 -0.328 1.025 -0.461 RESID 129 (I): 1.949 -0.092 -0.341 0.858 0.759 0.883 RESID 130 (D): 0.086 0.198 1.832 0.255 -1.072 0.511 RESID 131 (S): 0.998 0.194 ----- -0.616 -0.408 0.188 RESID 132 (E): 2.729 -0.101 -0.867 -0.647 -0.016 -0.231 RESID 133 (I): 5.627 -0.290 -0.720 3.204 1.593 0.795 RESID 134 (A): -1.859 0.206 0.814 -0.165 -0.716 -0.528 RESID 135 (R): 0.312 -0.017 -0.125 -0.322 0.852 -0.311 RESID 136 (T): 2.158 -0.500 0.316 1.385 -0.912 -0.012 RESID 137 (Y): 0.326 -0.269 1.383 2.365 -1.278 0.246 RESID 138 (L): -1.016 -0.129 ----- 0.916 0.107 -0.452 RESID 139 (L): -2.360 -0.159 ----- 1.735 -0.080 -0.100 RESID 140 (K): -5.851 -0.648 ----- 3.001 -2.143 0.177 RESID 141 (N): -2.771 -0.177 ----- 0.822 -0.813 -0.563 RESID 142 (D): 0.769 0.116 ----- 0.569 -0.031 -0.149 RESID 143 (L): 1.327 -0.009 ----- 2.247 -1.370 0.394 RESID 144 (V): -0.688 -0.025 ----- 0.321 0.154 -0.289 RESID 145 (K): -3.336 -0.146 ----- 1.014 0.022 -0.630 RESID 146 (A): 0.650 -0.294 ----- 1.228 -1.739 0.431 RESID 147 (R): -0.327 ----- ----- 1.134 -0.071 -0.291 RESID 148 (D): -3.599 -0.172 ----- 0.803 -1.997 0.062 RESID 149 (L): -0.770 -0.118 ----- -1.456 -0.430 -0.440 RESID 150 (L): -0.738 ----- ----- -1.597 0.376 -0.399 RESID 151 (D): 2.516 -0.269 ----- 0.006 0.193 -0.248 RESID 152 (D): -0.475 0.151 ----- -1.234 -0.048 0.690 RESID 153 (L): 1.813 -0.493 ----- 2.933 -2.506 0.594 RESID 155 (K): 2.221 0.061 ----- -1.880 1.771 -0.532 RESID 156 (T): 2.483 0.158 ----- -2.894 0.647 0.036 RESID 157 (L): -0.136 -0.435 ----- 1.914 -0.796 0.388 RESID 158 (D): 2.455 -0.026 ----- -1.211 -1.019 -0.197 RESID 159 (K): 4.898 -0.247 ----- 0.942 -2.797 -0.393 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 152 Average Difference: 0.106 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 157 Average Difference: 0.034 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 127 Average Difference: 0.134 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 157 Average Difference: 0.072 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 154 Average Difference: 0.083 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 152 Average Difference: 0.026 +/- 0.532 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 119.905 0.955 RESID 2 (F): HA 4.669 4.669 4.722 -0.053 RESID 2 (F): C 175.375 175.375 175.733 -0.358 RESID 2 (F): CA 57.420 57.420 56.743 0.677 RESID 2 (F): CB 39.560 39.560 40.581 -1.021 RESID 2 (F): H 8.310 8.310 7.812 0.498 RESID 3 (N): N 120.218 120.218 122.559 -2.341 RESID 3 (N): HA 4.660 4.660 4.684 -0.024 RESID 3 (N): C 174.878 174.878 175.888 -1.010 RESID 3 (N): CA 53.830 53.830 52.328 1.502 RESID 3 (N): CB 39.494 39.494 36.834 2.660 RESID 3 (N): H 8.600 8.600 9.239 -0.639 RESID 4 (N): N 119.180 119.180 120.457 -1.277 RESID 4 (N): HA 4.661 4.661 4.328 0.333 RESID 4 (N): C 175.395 175.395 176.363 -0.968 RESID 4 (N): CA 54.060 54.060 56.672 -2.612 RESID 4 (N): CB 38.590 38.590 38.670 -0.080 RESID 4 (N): H 8.509 8.509 8.333 0.176 RESID 5 (H): N 119.307 119.307 119.815 -0.508 RESID 5 (H): HA 4.605 4.605 4.301 0.303 RESID 5 (H): C 176.254 176.254 177.675 -1.421 RESID 5 (H): CA 57.540 57.540 59.860 -2.320 RESID 5 (H): CB 29.730 29.730 29.845 -0.115 RESID 5 (H): H 8.463 8.463 8.627 -0.164 RESID 6 (E): N 121.109 121.109 119.267 1.842 RESID 6 (E): HA 4.203 4.203 4.003 0.200 RESID 6 (E): C 178.146 178.146 179.141 -0.995 RESID 6 (E): CA 58.250 58.250 59.197 -0.946 RESID 6 (E): CB 29.800 29.800 29.715 0.085 RESID 6 (E): H 8.416 8.416 7.972 0.444 RESID 7 (I): N 119.745 119.745 120.097 -0.352 RESID 7 (I): HA 3.883 3.883 3.685 0.198 RESID 7 (I): C 176.770 176.770 177.929 -1.159 RESID 7 (I): CA 62.600 62.600 63.944 -1.344 RESID 7 (I): CB 37.050 37.050 36.772 0.278 RESID 7 (I): H 8.218 8.218 7.757 0.461 RESID 8 (D): N 120.081 120.081 120.431 -0.350 RESID 8 (D): HA 4.333 4.333 4.294 0.039 RESID 8 (D): C 178.870 178.870 178.155 0.715 RESID 8 (D): CA 57.170 57.170 57.901 -0.731 RESID 8 (D): CB 40.700 40.700 40.877 -0.177 RESID 8 (D): H 8.415 8.415 8.660 -0.245 RESID 9 (T): N 115.764 115.764 116.211 -0.447 RESID 9 (T): HA 4.035 4.035 4.015 0.020 RESID 9 (T): C 176.620 176.620 176.836 -0.216 RESID 9 (T): CA 65.760 65.760 66.126 -0.367 RESID 9 (T): CB 68.760 68.760 68.553 0.207 RESID 9 (T): H 8.026 8.026 7.342 0.684 RESID 10 (I): N 123.792 123.792 122.881 0.911 RESID 10 (I): HA 3.836 3.836 3.634 0.202 RESID 10 (I): C 179.750 179.750 177.476 2.274 RESID 10 (I): CA 63.730 63.730 65.805 -2.075 RESID 10 (I): CB 38.240 38.240 37.869 0.371 RESID 10 (I): H 7.977 7.977 8.543 -0.566 RESID 11 (L): N 117.855 117.855 120.191 -2.336 RESID 11 (L): HA 3.979 3.979 3.675 0.304 RESID 11 (L): C 178.950 178.950 179.117 -0.167 RESID 11 (L): CA 57.840 57.840 57.915 -0.075 RESID 11 (L): CB 41.360 41.360 40.602 0.758 RESID 11 (L): H 8.301 8.301 8.360 -0.059 RESID 12 (S): N 114.650 114.650 114.931 -0.281 RESID 12 (S): HA 3.935 3.935 4.060 -0.125 RESID 12 (S): C 176.870 176.870 176.682 0.188 RESID 12 (S): CA 62.000 62.000 61.883 0.117 RESID 12 (S): CB 62.290 62.290 63.024 -0.734 RESID 12 (S): H 8.304 8.304 8.332 -0.028 RESID 13 (T): N 117.362 117.362 120.265 -2.903 RESID 13 (T): HA 3.907 3.907 3.927 -0.020 RESID 13 (T): C 176.600 176.600 176.051 0.549 RESID 13 (T): CA 66.290 66.290 67.026 -0.736 RESID 13 (T): CB 68.950 68.950 68.704 0.246 RESID 13 (T): H 7.881 7.881 8.041 -0.160 RESID 14 (L): N 120.121 120.121 122.143 -2.022 RESID 14 (L): HA 4.216 4.216 3.825 0.391 RESID 14 (L): C 177.610 177.610 178.929 -1.319 RESID 14 (L): CA 57.620 57.620 58.245 -0.625 RESID 14 (L): CB 41.830 41.830 41.028 0.802 RESID 14 (L): H 7.537 7.537 8.426 -0.889 RESID 15 (R): N 119.710 119.710 117.041 2.669 RESID 15 (R): HA 2.303 2.303 3.873 -1.570 RESID 15 (R): C 177.650 177.650 178.216 -0.566 RESID 15 (R): CA 59.050 59.050 58.985 0.065 RESID 15 (R): CB 29.780 29.780 30.248 -0.468 RESID 15 (R): H 8.026 8.026 8.034 -0.008 RESID 16 (M): N 113.235 113.235 115.609 -2.374 RESID 16 (M): HA 4.083 4.083 4.324 -0.241 RESID 16 (M): C 177.880 177.880 177.722 0.158 RESID 16 (M): CA 57.670 57.670 58.057 -0.387 RESID 16 (M): CB 32.250 32.250 32.849 -0.599 RESID 16 (M): H 7.189 7.189 7.860 -0.671 RESID 17 (E): N 116.908 116.908 118.682 -1.774 RESID 17 (E): HA 4.289 4.289 4.334 -0.045 RESID 17 (E): C 176.330 176.330 176.868 -0.538 RESID 17 (E): CA 56.400 56.400 56.928 -0.528 RESID 17 (E): CB 31.660 31.660 30.599 1.061 RESID 17 (E): H 7.148 7.148 8.113 -0.965 RESID 18 (A): N 122.694 122.694 122.404 0.290 RESID 18 (A): HA 4.318 4.318 4.469 -0.151 RESID 18 (A): C 176.850 176.850 176.474 0.376 RESID 18 (A): CA 51.490 51.490 51.248 0.242 RESID 18 (A): CB 21.132 21.132 20.055 1.077 RESID 18 (A): H 7.531 7.531 7.823 -0.292 RESID 19 (D): N 123.564 123.564 120.876 2.688 RESID 19 (D): HA 4.662 4.662 4.711 -0.049 RESID 19 (D): CA 53.170 53.170 52.650 0.520 RESID 19 (D): CB 43.650 43.650 41.936 1.714 RESID 19 (D): H 8.728 8.728 8.602 0.126 RESID 20 (P): HA 2.507 2.507 3.130 -0.623 RESID 20 (P): C 178.873 178.873 178.290 0.583 RESID 20 (P): CA 64.314 64.314 64.820 -0.506 RESID 20 (P): CB 31.850 31.850 31.681 0.169 RESID 21 (S): N 115.315 115.315 114.910 0.405 RESID 21 (S): HA 4.132 4.132 4.192 -0.060 RESID 21 (S): C 176.140 176.140 175.801 0.339 RESID 21 (S): CA 61.561 61.561 61.463 0.098 RESID 21 (S): CB 62.602 62.602 63.013 -0.411 RESID 21 (S): H 8.673 8.673 8.696 -0.023 RESID 22 (L): N 118.660 118.660 119.489 -0.829 RESID 22 (L): HA 4.592 4.592 4.347 0.245 RESID 22 (L): C 178.530 178.530 177.932 0.598 RESID 22 (L): CA 54.410 54.410 55.769 -1.359 RESID 22 (L): CB 42.960 42.960 41.952 1.008 RESID 22 (L): H 8.408 8.408 7.894 0.514 RESID 23 (H): N 121.418 121.418 118.849 2.569 RESID 23 (H): HA 4.571 4.571 4.402 0.169 RESID 23 (H): CA 61.010 61.010 61.136 -0.126 RESID 23 (H): CB 28.960 28.960 27.980 0.980 RESID 23 (H): H 7.945 7.945 8.006 -0.061 RESID 24 (P): HA 4.360 4.360 4.268 0.092 RESID 24 (P): C 179.200 179.200 178.720 0.480 RESID 24 (P): CA 66.250 66.250 66.218 0.032 RESID 24 (P): CB 31.370 31.370 31.498 -0.128 RESID 25 (L): N 114.512 114.512 118.702 -4.190 RESID 25 (L): HA 3.683 3.683 4.098 -0.415 RESID 25 (L): C 177.400 177.400 178.066 -0.666 RESID 25 (L): CA 57.151 57.151 57.710 -0.559 RESID 25 (L): CB 40.740 40.740 41.470 -0.730 RESID 25 (L): H 7.201 7.201 7.460 -0.259 RESID 26 (F): N 115.083 115.083 118.624 -3.541 RESID 26 (F): HA 3.379 3.379 4.085 -0.706 RESID 26 (F): C 178.470 178.470 178.075 0.395 RESID 26 (F): CA 62.290 62.290 60.833 1.457 RESID 26 (F): CB 38.503 38.503 38.283 0.220 RESID 26 (F): H 7.249 7.249 7.986 -0.737 RESID 27 (E): N 119.115 119.115 119.990 -0.875 RESID 27 (E): HA 4.000 4.000 3.972 0.028 RESID 27 (E): C 179.180 179.180 179.175 0.005 RESID 27 (E): CA 59.310 59.310 60.115 -0.805 RESID 27 (E): CB 29.160 29.160 29.288 -0.128 RESID 27 (E): H 7.303 7.303 8.793 -1.490 RESID 28 (Q): N 119.304 119.304 119.310 -0.006 RESID 28 (Q): HA 3.273 3.273 3.993 -0.720 RESID 28 (Q): C 177.270 177.270 178.489 -1.219 RESID 28 (Q): CA 58.750 58.750 58.784 -0.034 RESID 28 (Q): CB 26.840 26.840 28.875 -2.035 RESID 28 (Q): H 7.099 7.099 7.807 -0.708 RESID 29 (F): N 117.236 117.236 121.801 -4.565 RESID 29 (F): HA 4.515 4.515 4.299 0.216 RESID 29 (F): C 177.500 177.500 177.140 0.360 RESID 29 (F): CA 56.550 56.550 61.401 -4.851 RESID 29 (F): CB 37.650 37.650 39.320 -1.670 RESID 29 (F): H 8.522 8.522 8.711 -0.189 RESID 30 (E): N 115.350 115.350 120.077 -4.727 RESID 30 (E): HA 3.832 3.832 3.881 -0.049 RESID 30 (E): C 177.860 177.860 178.677 -0.817 RESID 30 (E): CA 59.610 59.610 60.066 -0.456 RESID 30 (E): CB 30.210 30.210 29.560 0.650 RESID 30 (E): H 7.331 7.331 8.687 -1.356 RESID 31 (K): N 118.781 118.781 119.734 -0.953 RESID 31 (K): HA 4.066 4.066 3.983 0.083 RESID 31 (K): C 178.590 178.590 178.888 -0.298 RESID 31 (K): CA 58.790 58.790 58.693 0.097 RESID 31 (K): CB 32.670 32.670 31.696 0.974 RESID 31 (K): H 7.571 7.571 7.749 -0.178 RESID 32 (F): N 115.669 115.669 119.321 -3.652 RESID 32 (F): HA 4.549 4.549 4.261 0.288 RESID 32 (F): C 178.050 178.050 177.994 0.056 RESID 32 (F): CA 58.010 58.010 60.472 -2.462 RESID 32 (F): CB 38.170 38.170 38.389 -0.219 RESID 32 (F): H 8.930 8.930 8.539 0.391 RESID 33 (Y): N 118.327 118.327 120.338 -2.011 RESID 33 (Y): HA 3.809 3.809 3.658 0.151 RESID 33 (Y): C 178.300 178.300 177.785 0.515 RESID 33 (Y): CA 61.920 61.920 61.759 0.161 RESID 33 (Y): CB 38.700 38.700 38.301 0.399 RESID 33 (Y): H 8.079 8.079 8.446 -0.367 RESID 34 (E): N 121.381 121.381 119.551 1.830 RESID 34 (E): HA 3.822 3.822 3.627 0.195 RESID 34 (E): C 178.400 178.400 178.120 0.280 RESID 34 (E): CA 59.640 59.640 58.719 0.921 RESID 34 (E): CB 29.035 29.035 29.521 -0.486 RESID 34 (E): H 8.034 8.034 7.920 0.114 RESID 35 (E): N 114.457 114.457 117.103 -2.646 RESID 35 (E): HA 4.099 4.099 4.212 -0.113 RESID 35 (E): C 174.250 174.250 175.589 -1.339 RESID 35 (E): CA 56.050 56.050 56.291 -0.241 RESID 35 (E): CB 30.290 30.290 29.741 0.549 RESID 35 (E): H 7.775 7.775 7.707 0.068 RESID 36 (K): N 116.469 116.469 117.674 -1.205 RESID 36 (K): HA 1.932 1.932 3.004 -1.072 RESID 36 (K): C 174.800 174.800 174.866 -0.066 RESID 36 (K): CA 55.810 55.810 56.923 -1.113 RESID 36 (K): CB 32.640 32.640 30.274 2.366 RESID 36 (K): H 7.211 7.211 7.453 -0.242 RESID 37 (L): N 120.632 120.632 120.769 -0.137 RESID 37 (L): HA 4.378 4.378 4.360 0.018 RESID 37 (L): C 177.040 177.040 176.707 0.333 RESID 37 (L): CA 51.720 51.720 52.615 -0.895 RESID 37 (L): CB 39.610 39.610 40.369 -0.759 RESID 37 (L): H 7.888 7.888 8.388 -0.500 RESID 38 (W): N 120.793 120.793 121.736 -0.943 RESID 38 (W): HA 4.300 4.300 3.987 0.313 RESID 38 (W): C 178.610 178.610 177.896 0.714 RESID 38 (W): CA 59.180 59.180 60.798 -1.618 RESID 38 (W): CB 30.350 30.350 28.307 2.043 RESID 38 (W): H 6.682 6.682 6.869 -0.187 RESID 39 (F): N 120.261 120.261 117.095 3.166 RESID 39 (F): HA 4.346 4.346 4.301 0.045 RESID 39 (F): C 178.660 178.660 177.718 0.942 RESID 39 (F): CA 61.920 61.920 61.981 -0.061 RESID 39 (F): CB 38.090 38.090 37.955 0.135 RESID 39 (F): H 8.994 8.994 7.651 1.343 RESID 40 (Q): N 122.518 122.518 119.361 3.157 RESID 40 (Q): HA 3.660 3.660 3.825 -0.165 RESID 40 (Q): C 178.620 178.620 178.179 0.441 RESID 40 (Q): CA 59.880 59.880 58.280 1.600 RESID 40 (Q): CB 25.511 25.511 27.219 -1.708 RESID 40 (Q): H 8.455 8.455 7.866 0.589 RESID 41 (L): N 119.549 119.549 121.333 -1.784 RESID 41 (L): HA 4.354 4.354 4.179 0.175 RESID 41 (L): C 178.570 178.570 178.745 -0.175 RESID 41 (L): CA 58.200 58.200 58.008 0.193 RESID 41 (L): CB 41.620 41.620 41.966 -0.346 RESID 41 (L): H 8.560 8.560 8.551 0.009 RESID 42 (S): N 115.395 115.395 115.749 -0.354 RESID 42 (S): HA 4.554 4.554 4.412 0.142 RESID 42 (S): C 176.160 176.160 176.805 -0.645 RESID 42 (S): CA 61.680 61.680 62.889 -1.208 RESID 42 (S): CB 62.800 62.800 62.908 -0.108 RESID 42 (S): H 8.538 8.538 8.447 0.091 RESID 43 (E): N 124.101 124.101 123.007 1.094 RESID 43 (E): HA 4.152 4.152 4.071 0.081 RESID 43 (E): C 177.360 177.360 178.592 -1.232 RESID 43 (E): CA 60.190 60.190 59.458 0.732 RESID 43 (E): CB 29.750 29.750 28.934 0.816 RESID 43 (E): H 7.823 7.823 8.435 -0.612 RESID 44 (S): N 118.030 118.030 116.991 1.039 RESID 44 (S): HA 4.373 4.373 4.307 0.066 RESID 44 (S): C 176.600 176.600 176.909 -0.309 RESID 44 (S): CA 63.680 63.680 62.380 1.300 RESID 44 (S): CB 63.200 63.200 63.125 0.075 RESID 44 (S): H 8.275 8.275 8.241 0.034 RESID 45 (L): N 122.600 122.600 121.900 0.700 RESID 45 (L): HA 4.005 4.005 3.931 0.074 RESID 45 (L): C 178.640 178.640 178.923 -0.283 RESID 45 (L): CA 58.240 58.240 58.010 0.230 RESID 45 (L): CB 40.420 40.420 41.374 -0.954 RESID 45 (L): H 8.931 8.931 8.769 0.162 RESID 46 (T): N 119.400 119.400 116.545 2.855 RESID 46 (T): HA 4.269 4.269 4.222 0.047 RESID 46 (T): C 175.550 175.550 176.610 -1.060 RESID 46 (T): CA 67.630 67.630 67.454 0.176 RESID 46 (T): CB 69.180 69.180 68.501 0.679 RESID 46 (T): H 8.965 8.965 8.417 0.548 RESID 47 (K): N 119.092 119.092 122.605 -3.513 RESID 47 (K): HA 4.148 4.148 4.096 0.052 RESID 47 (K): C 179.140 179.140 178.855 0.285 RESID 47 (K): CA 59.600 59.600 59.757 -0.157 RESID 47 (K): CB 32.380 32.380 32.398 -0.018 RESID 47 (K): H 7.570 7.570 7.931 -0.361 RESID 48 (F): N 118.804 118.804 121.341 -2.537 RESID 48 (F): HA 3.895 3.895 4.040 -0.145 RESID 48 (F): C 177.500 177.500 177.284 0.216 RESID 48 (F): CA 62.250 62.250 60.374 1.876 RESID 48 (F): CB 40.060 40.060 38.669 1.391 RESID 48 (F): H 8.078 8.078 8.525 -0.447 RESID 49 (F): N 118.774 118.774 121.048 -2.274 RESID 49 (F): HA 3.800 3.800 4.036 -0.236 RESID 49 (F): C 174.500 174.500 177.254 -2.754 RESID 49 (F): CA 63.160 63.160 61.128 2.032 RESID 49 (F): CB 38.850 38.850 39.427 -0.577 RESID 49 (F): H 9.302 9.302 8.790 0.512 RESID 50 (D): N 115.369 115.369 119.014 -3.645 RESID 50 (D): HA 4.754 4.754 4.329 0.425 RESID 50 (D): C 176.390 176.390 177.851 -1.461 RESID 50 (D): CA 54.540 54.540 56.608 -2.068 RESID 50 (D): CB 41.590 41.590 40.923 0.667 RESID 50 (D): H 7.704 7.704 8.135 -0.431 RESID 51 (D): N 122.112 122.112 118.456 3.656 RESID 51 (D): HA 4.495 4.495 4.467 0.028 RESID 51 (D): C 178.340 178.340 176.625 1.715 RESID 51 (D): CA 54.170 54.170 54.580 -0.410 RESID 51 (D): CB 42.800 42.800 41.169 1.631 RESID 51 (D): H 7.152 7.152 8.021 -0.869 RESID 52 (A): N 132.490 132.490 119.335 13.155 RESID 52 (A): HA 3.983 3.983 3.697 0.286 RESID 52 (A): C 180.230 180.230 177.461 2.769 RESID 52 (A): CA 55.320 55.320 53.711 1.609 RESID 52 (A): CB 18.849 18.849 16.977 1.872 RESID 52 (A): H 9.237 9.237 7.387 1.850 RESID 53 (K): N 115.706 115.706 120.700 -4.994 RESID 53 (K): HA 4.198 4.198 4.117 0.081 RESID 53 (K): C 178.610 178.610 175.526 3.084 RESID 53 (K): CA 57.516 57.516 55.557 1.958 RESID 53 (K): CB 32.541 32.541 30.854 1.687 RESID 53 (K): H 9.529 9.529 7.591 1.938 RESID 54 (S): N 113.307 113.307 112.545 0.762 RESID 54 (S): HA 3.820 3.820 4.260 -0.440 RESID 54 (S): C 175.130 175.130 175.399 -0.269 RESID 54 (S): CA 58.380 58.380 58.268 0.112 RESID 54 (S): CB 63.740 63.740 63.642 0.097 RESID 54 (S): H 8.475 8.475 8.090 0.385 RESID 55 (T): N 117.143 117.143 121.115 -3.972 RESID 55 (T): HA 3.570 3.570 4.205 -0.635 RESID 55 (T): CA 70.110 70.110 68.400 1.710 RESID 55 (T): CB 66.730 66.730 66.717 0.013 RESID 55 (T): H 7.345 7.345 7.609 -0.264 RESID 56 (P): HA 4.685 4.685 4.296 0.389 RESID 56 (P): C 177.270 177.270 179.151 -1.881 RESID 56 (P): CA 65.560 65.560 66.267 -0.707 RESID 56 (P): CB 31.554 31.554 31.412 0.142 RESID 57 (L): N 116.602 116.602 117.865 -1.263 RESID 57 (L): HA 4.528 4.528 4.149 0.379 RESID 57 (L): C 176.870 176.870 179.177 -2.307 RESID 57 (L): CA 54.527 54.527 57.646 -3.119 RESID 57 (L): CB 44.870 44.870 41.582 3.288 RESID 57 (L): H 8.410 8.410 8.007 0.403 RESID 58 (R): N 117.730 117.730 118.345 -0.615 RESID 58 (R): HA 3.816 3.816 4.208 -0.392 RESID 58 (R): C 176.710 176.710 178.700 -1.990 RESID 58 (R): CA 62.480 62.480 59.209 3.271 RESID 58 (R): CB 30.985 30.985 29.966 1.019 RESID 58 (R): H 7.307 7.307 8.548 -1.241 RESID 59 (L): N 119.360 119.360 121.049 -1.689 RESID 59 (L): HA 4.217 4.217 4.227 -0.010 RESID 59 (L): C 178.830 178.830 178.205 0.625 RESID 59 (L): CA 58.230 58.230 58.207 0.023 RESID 59 (L): CB 41.360 41.360 41.807 -0.447 RESID 59 (L): H 8.927 8.927 7.884 1.043 RESID 60 (R): N 117.051 117.051 119.008 -1.957 RESID 60 (R): HA 4.271 4.271 4.079 0.192 RESID 60 (R): C 179.900 179.900 178.892 1.008 RESID 60 (R): CA 59.480 59.480 59.462 0.018 RESID 60 (R): CB 30.650 30.650 29.817 0.833 RESID 60 (R): H 8.298 8.298 7.671 0.627 RESID 61 (L): N 121.560 121.560 120.849 0.711 RESID 61 (L): HA 3.980 3.980 4.071 -0.091 RESID 61 (L): C 180.120 180.120 178.485 1.635 RESID 61 (L): CA 58.330 58.330 57.980 0.350 RESID 61 (L): CB 41.640 41.640 41.069 0.571 RESID 61 (L): H 8.416 8.416 7.895 0.521 RESID 62 (Y): N 123.523 123.523 120.513 3.010 RESID 62 (Y): HA 3.949 3.949 4.148 -0.199 RESID 62 (Y): C 176.620 176.620 177.724 -1.104 RESID 62 (Y): CA 62.940 62.940 62.166 0.774 RESID 62 (Y): CB 38.540 38.540 38.349 0.191 RESID 62 (Y): H 9.475 9.475 8.801 0.674 RESID 63 (D): N 118.115 118.115 118.289 -0.174 RESID 63 (D): HA 4.371 4.371 3.994 0.377 RESID 63 (D): C 178.850 178.850 178.786 0.064 RESID 63 (D): CA 57.250 57.250 57.605 -0.355 RESID 63 (D): CB 41.830 41.830 41.136 0.694 RESID 63 (D): H 9.316 9.316 8.538 0.778 RESID 64 (N): N 112.269 112.269 113.789 -1.520 RESID 64 (N): HA 4.740 4.740 4.853 -0.113 RESID 64 (N): C 173.600 173.600 174.299 -0.699 RESID 64 (N): CA 54.390 54.390 52.859 1.531 RESID 64 (N): CB 40.582 40.582 40.594 -0.012 RESID 64 (N): H 8.247 8.247 8.211 0.036 RESID 65 (F): N 117.496 117.496 117.637 -0.141 RESID 65 (F): HA 4.951 4.951 4.759 0.192 RESID 65 (F): C 173.620 173.620 176.130 -2.510 RESID 65 (F): CA 58.411 58.411 59.473 -1.062 RESID 65 (F): CB 41.930 41.930 41.466 0.464 RESID 65 (F): H 7.862 7.862 7.671 0.191 RESID 66 (V): N 117.620 117.620 121.011 -3.391 RESID 66 (V): HA 2.413 2.413 2.728 -0.315 RESID 66 (V): C 176.390 176.390 177.865 -1.475 RESID 66 (V): CA 65.490 65.490 65.600 -0.110 RESID 66 (V): CB 30.340 30.340 31.094 -0.754 RESID 66 (V): H 7.831 7.831 8.889 -1.058 RESID 67 (S): N 110.222 110.222 116.638 -6.416 RESID 67 (S): HA 3.415 3.415 3.862 -0.447 RESID 67 (S): C 174.940 174.940 175.691 -0.751 RESID 67 (S): CA 60.310 60.310 60.860 -0.550 RESID 67 (S): CB 62.740 62.740 62.475 0.265 RESID 67 (S): H 7.379 7.379 7.922 -0.543 RESID 68 (K): N 118.440 118.440 119.821 -1.381 RESID 68 (K): HA 4.138 4.138 4.101 0.037 RESID 68 (K): C 177.590 177.590 176.986 0.604 RESID 68 (K): CA 56.777 56.777 57.602 -0.825 RESID 68 (K): CB 31.650 31.650 32.885 -1.235 RESID 68 (K): H 7.125 7.125 7.677 -0.552 RESID 69 (F): N 113.589 113.589 113.018 0.571 RESID 69 (F): HA 4.838 4.838 4.617 0.221 RESID 69 (F): C 175.910 175.910 175.676 0.234 RESID 69 (F): CA 56.180 56.180 56.257 -0.077 RESID 69 (F): CB 37.750 37.750 38.149 -0.399 RESID 69 (F): H 7.276 7.276 7.410 -0.134 RESID 70 (Y): N 120.233 120.233 120.666 -0.433 RESID 70 (Y): HA 3.890 3.890 4.206 -0.316 RESID 70 (Y): C 173.710 173.710 176.149 -2.439 RESID 70 (Y): CA 60.020 60.020 57.491 2.529 RESID 70 (Y): CB 37.590 37.590 37.148 0.442 RESID 70 (Y): H 7.055 7.055 7.225 -0.170 RESID 71 (D): N 115.241 115.241 118.922 -3.681 RESID 71 (D): HA 4.046 4.046 4.546 -0.500 RESID 71 (D): C 176.500 176.500 176.961 -0.461 RESID 71 (D): CA 53.490 53.490 56.105 -2.615 RESID 71 (D): CB 39.930 39.930 40.696 -0.766 RESID 71 (D): H 8.193 8.193 8.518 -0.325 RESID 72 (K): N 117.453 117.453 116.962 0.491 RESID 72 (K): HA 3.965 3.965 4.340 -0.375 RESID 72 (K): C 175.720 175.720 176.260 -0.540 RESID 72 (K): CA 54.580 54.580 55.371 -0.791 RESID 72 (K): CB 32.880 32.880 32.374 0.506 RESID 72 (K): H 7.737 7.737 8.135 -0.398 RESID 73 (I): N 112.683 112.683 114.004 -1.321 RESID 73 (I): HA 4.490 4.490 4.539 -0.049 RESID 73 (I): C 174.170 174.170 174.374 -0.204 RESID 73 (I): CA 58.390 58.390 58.996 -0.606 RESID 73 (I): CB 40.700 40.700 41.542 -0.842 RESID 73 (I): H 6.776 6.776 7.180 -0.404 RESID 74 (N): N 122.212 122.212 119.583 2.629 RESID 74 (N): HA 4.379 4.379 4.565 -0.186 RESID 74 (N): C 176.870 176.870 176.748 0.122 RESID 74 (N): CA 55.140 55.140 53.688 1.452 RESID 74 (N): CB 39.900 39.900 39.217 0.683 RESID 74 (N): H 8.615 8.615 8.756 -0.141 RESID 75 (Q): N 125.170 125.170 124.819 0.351 RESID 75 (Q): HA 4.178 4.178 3.897 0.281 RESID 75 (Q): C 176.850 176.850 177.664 -0.814 RESID 75 (Q): CA 59.660 59.660 58.803 0.857 RESID 75 (Q): CB 29.240 29.240 27.991 1.249 RESID 75 (Q): H 9.034 9.034 8.765 0.269 RESID 76 (L): N 117.920 117.920 119.014 -1.094 RESID 76 (L): HA 3.965 3.965 3.874 0.091 RESID 76 (L): C 179.680 179.680 178.420 1.260 RESID 76 (L): CA 57.470 57.470 57.330 0.140 RESID 76 (L): CB 40.460 40.460 41.216 -0.756 RESID 76 (L): H 8.090 8.090 8.127 -0.037 RESID 77 (S): N 116.225 116.225 116.059 0.166 RESID 77 (S): HA 3.922 3.922 3.661 0.261 RESID 77 (S): C 172.930 172.930 175.965 -3.035 RESID 77 (S): CA 62.290 62.290 61.420 0.870 RESID 77 (S): CB 62.500 62.500 62.854 -0.354 RESID 77 (S): H 7.510 7.510 7.610 -0.100 RESID 78 (V): N 117.910 117.910 119.489 -1.579 RESID 78 (V): HA 3.144 3.144 3.795 -0.651 RESID 78 (V): C 177.380 177.380 177.242 0.138 RESID 78 (V): CA 67.540 67.540 65.894 1.646 RESID 78 (V): CB 31.660 31.660 31.716 -0.056 RESID 78 (V): H 7.315 7.315 7.365 -0.050 RESID 79 (V): N 115.795 115.795 117.610 -1.815 RESID 79 (V): HA 3.296 3.296 3.703 -0.407 RESID 79 (V): C 177.190 177.190 177.464 -0.274 RESID 79 (V): CA 67.010 67.010 66.404 0.606 RESID 79 (V): CB 31.760 31.760 31.058 0.702 RESID 79 (V): H 7.571 7.571 8.166 -0.595 RESID 80 (K): N 119.090 119.090 120.910 -1.820 RESID 80 (K): HA 3.770 3.770 3.900 -0.130 RESID 80 (K): C 180.080 180.080 179.151 0.929 RESID 80 (K): CA 60.410 60.410 59.147 1.263 RESID 80 (K): CB 31.495 31.495 31.403 0.092 RESID 80 (K): H 7.762 7.762 7.792 -0.030 RESID 81 (Y): N 120.664 120.664 118.463 2.201 RESID 81 (Y): HA 3.760 3.760 4.418 -0.658 RESID 81 (Y): C 178.834 178.834 178.449 0.385 RESID 81 (Y): CA 57.120 57.120 59.962 -2.842 RESID 81 (Y): CB 35.720 35.720 37.572 -1.851 RESID 81 (Y): H 8.320 8.320 7.534 0.786 RESID 82 (L): N 122.470 122.470 120.730 1.740 RESID 82 (L): HA 3.246 3.246 4.081 -0.835 RESID 82 (L): C 178.815 178.815 178.606 0.209 RESID 82 (L): CA 57.860 57.860 57.742 0.118 RESID 82 (L): CB 39.270 39.270 41.405 -2.135 RESID 82 (L): H 7.958 7.958 7.750 0.208 RESID 83 (L): N 119.300 119.300 119.597 -0.297 RESID 83 (L): HA 3.709 3.709 3.745 -0.036 RESID 83 (L): C 177.820 177.820 178.690 -0.870 RESID 83 (L): CA 58.710 58.710 58.681 0.029 RESID 83 (L): CB 39.710 39.710 41.259 -1.549 RESID 83 (L): H 8.892 8.892 8.693 0.199 RESID 84 (A): N 119.895 119.895 120.280 -0.385 RESID 84 (A): HA 4.248 4.248 3.955 0.293 RESID 84 (A): C 180.330 180.330 180.032 0.298 RESID 84 (A): CA 54.730 54.730 55.480 -0.750 RESID 84 (A): CB 18.810 18.810 18.119 0.692 RESID 84 (A): H 8.169 8.169 8.133 0.036 RESID 85 (S): N 115.940 115.940 115.489 0.451 RESID 85 (S): HA 4.343 4.343 4.170 0.173 RESID 85 (S): C 173.900 173.900 176.587 -2.687 RESID 85 (S): CA 60.480 60.480 62.382 -1.901 RESID 85 (S): CB 63.200 63.200 63.153 0.047 RESID 85 (S): H 7.820 7.820 7.695 0.125 RESID 86 (L): N 118.282 118.282 122.907 -4.625 RESID 86 (L): HA 4.225 4.225 4.224 0.001 RESID 86 (L): C 178.170 178.170 177.656 0.514 RESID 86 (L): CA 54.610 54.610 56.261 -1.651 RESID 86 (L): CB 42.156 42.156 41.761 0.394 RESID 86 (L): H 7.568 7.568 8.598 -1.030 RESID 87 (K): N 121.521 121.521 119.763 1.758 RESID 87 (K): HA 4.028 4.028 3.954 0.074 RESID 87 (K): C 176.880 176.880 179.413 -2.533 RESID 87 (K): CA 59.176 59.176 59.205 -0.029 RESID 87 (K): CB 32.259 32.259 31.924 0.335 RESID 87 (K): H 7.125 7.125 8.398 -1.273 RESID 88 (D): N 117.605 117.605 119.614 -2.009 RESID 88 (D): HA 4.668 4.668 4.451 0.217 RESID 88 (D): C 175.600 175.600 177.797 -2.197 RESID 88 (D): CA 54.600 54.600 56.586 -1.986 RESID 88 (D): CB 40.867 40.867 40.452 0.415 RESID 88 (D): H 8.358 8.358 8.264 0.094 RESID 89 (S): N 113.811 113.811 115.972 -2.161 RESID 89 (S): HA 4.237 4.237 4.214 0.023 RESID 89 (S): C 176.040 176.040 173.950 2.090 RESID 89 (S): CA 58.260 58.260 59.537 -1.277 RESID 89 (S): CB 63.831 63.831 62.614 1.217 RESID 89 (S): H 7.561 7.561 7.476 0.085 RESID 90 (K): N 125.490 125.490 116.538 8.952 RESID 90 (K): HA 4.105 4.105 3.534 0.571 RESID 90 (K): C 175.110 175.110 175.092 0.018 RESID 90 (K): CA 55.080 55.080 57.485 -2.405 RESID 90 (K): CB 32.142 32.142 29.589 2.553 RESID 90 (K): H 8.723 8.723 7.423 1.300 RESID 91 (D): N 120.393 120.393 118.878 1.515 RESID 91 (D): HA 4.651 4.651 4.679 -0.028 RESID 91 (D): C 176.100 176.100 176.080 0.020 RESID 91 (D): CA 52.200 52.200 52.614 -0.414 RESID 91 (D): CB 40.700 40.700 41.021 -0.321 RESID 91 (D): H 7.924 7.924 7.327 0.597 RESID 92 (F): N 122.620 122.620 123.045 -0.425 RESID 92 (F): HA 4.364 4.364 4.319 0.045 RESID 92 (F): CA 60.200 60.200 60.224 -0.024 RESID 92 (F): CB 39.800 39.800 38.999 0.801 RESID 92 (F): H 7.823 7.823 8.166 -0.343 RESID 93 (D): N 117.970 117.970 120.024 -2.054 RESID 93 (D): HA 4.471 4.471 4.444 0.027 RESID 93 (D): C 179.160 179.160 178.206 0.954 RESID 93 (D): CA 57.860 57.860 57.729 0.131 RESID 93 (D): CB 40.310 40.310 40.943 -0.633 RESID 93 (D): H 8.309 8.309 8.070 0.239 RESID 94 (E): N 123.150 123.150 119.960 3.190 RESID 94 (E): HA 4.136 4.136 4.132 0.004 RESID 94 (E): C 178.700 178.700 178.836 -0.136 RESID 94 (E): CA 59.340 59.340 59.278 0.062 RESID 94 (E): CB 29.860 29.860 29.387 0.473 RESID 94 (E): H 7.884 7.884 8.695 -0.811 RESID 95 (S): N 115.910 115.910 116.672 -0.762 RESID 95 (S): HA 4.326 4.326 4.156 0.170 RESID 95 (S): C 175.360 175.360 176.622 -1.262 RESID 95 (S): CA 62.500 62.500 62.265 0.235 RESID 95 (S): CB 62.230 62.230 62.845 -0.615 RESID 95 (S): H 8.181 8.181 8.142 0.039 RESID 96 (L): N 119.630 119.630 123.433 -3.803 RESID 96 (L): HA 3.900 3.900 3.981 -0.081 RESID 96 (L): C 178.170 178.170 178.208 -0.038 RESID 96 (L): CA 58.330 58.330 58.182 0.148 RESID 96 (L): CB 41.550 41.550 41.528 0.022 RESID 96 (L): H 8.238 8.238 8.255 -0.017 RESID 97 (K): N 120.131 120.131 118.548 1.583 RESID 97 (K): HA 4.063 4.063 3.965 0.098 RESID 97 (K): C 178.800 178.800 179.216 -0.416 RESID 97 (K): CA 59.460 59.460 60.293 -0.833 RESID 97 (K): CB 31.660 31.660 32.458 -0.798 RESID 97 (K): H 7.585 7.585 8.065 -0.480 RESID 98 (Y): N 117.727 117.727 119.183 -1.456 RESID 98 (Y): HA 4.060 4.060 4.222 -0.162 RESID 98 (Y): C 179.900 179.900 178.156 1.744 RESID 98 (Y): CA 63.130 63.130 61.608 1.522 RESID 98 (Y): CB 39.240 39.240 38.363 0.877 RESID 98 (Y): H 8.034 8.034 8.839 -0.805 RESID 99 (L): N 120.667 120.667 118.655 2.012 RESID 99 (L): HA 3.908 3.908 4.077 -0.169 RESID 99 (L): C 177.440 177.440 179.244 -1.804 RESID 99 (L): CA 58.560 58.560 57.023 1.538 RESID 99 (L): CB 42.040 42.040 40.811 1.229 RESID 99 (L): H 8.224 8.224 8.412 -0.188 RESID 100 (D): N 119.480 119.480 121.331 -1.851 RESID 100 (D): HA 4.330 4.330 4.356 -0.026 RESID 100 (D): C 179.770 179.770 177.729 2.041 RESID 100 (D): CA 57.530 57.530 57.898 -0.368 RESID 100 (D): CB 40.844 40.844 40.983 -0.139 RESID 100 (D): H 8.606 8.606 8.048 0.558 RESID 101 (D): N 120.060 120.060 120.543 -0.483 RESID 101 (D): HA 4.365 4.365 4.343 0.022 RESID 101 (D): C 178.410 178.410 178.283 0.127 RESID 101 (D): CA 57.020 57.020 57.172 -0.152 RESID 101 (D): CB 40.340 40.340 41.027 -0.687 RESID 101 (D): H 8.459 8.459 8.069 0.390 RESID 102 (L): N 121.600 121.600 120.903 0.697 RESID 102 (L): HA 3.897 3.897 3.730 0.167 RESID 102 (L): C 178.890 178.890 177.846 1.044 RESID 102 (L): CA 57.238 57.238 57.397 -0.159 RESID 102 (L): CB 39.830 39.830 41.531 -1.701 RESID 102 (L): H 7.698 7.698 8.102 -0.404 RESID 103 (K): N 119.150 119.150 119.362 -0.212 RESID 103 (K): HA 3.601 3.601 3.853 -0.252 RESID 103 (K): C 177.630 177.630 178.448 -0.818 RESID 103 (K): CA 60.630 60.630 59.721 0.909 RESID 103 (K): CB 32.340 32.340 32.332 0.008 RESID 103 (K): H 8.128 8.128 8.160 -0.032 RESID 104 (A): N 119.949 119.949 121.726 -1.777 RESID 104 (A): HA 4.211 4.211 4.038 0.173 RESID 104 (A): C 179.710 179.710 179.820 -0.110 RESID 104 (A): CA 55.120 55.120 54.903 0.217 RESID 104 (A): CB 17.844 17.844 18.093 -0.249 RESID 104 (A): H 8.119 8.119 8.002 0.117 RESID 105 (Q): N 119.420 119.420 118.688 0.732 RESID 105 (Q): HA 4.079 4.079 4.251 -0.172 RESID 105 (Q): C 179.850 179.850 178.542 1.308 RESID 105 (Q): CA 58.910 58.910 58.677 0.233 RESID 105 (Q): CB 27.850 27.850 28.361 -0.511 RESID 105 (Q): H 8.023 8.023 7.734 0.289 RESID 106 (F): N 119.920 119.920 119.048 0.872 RESID 106 (F): HA 4.340 4.340 4.192 0.148 RESID 106 (F): C 178.010 178.010 178.090 -0.080 RESID 106 (F): CA 57.330 57.330 60.164 -2.834 RESID 106 (F): CB 37.200 37.200 37.680 -0.480 RESID 106 (F): H 8.541 8.541 7.784 0.757 RESID 107 (Q): N 118.943 118.943 119.694 -0.751 RESID 107 (Q): HA 4.094 4.094 3.905 0.189 RESID 107 (Q): C 179.370 179.370 178.204 1.166 RESID 107 (Q): CA 59.270 59.270 59.800 -0.530 RESID 107 (Q): CB 28.490 28.490 28.540 -0.050 RESID 107 (Q): H 8.753 8.753 8.944 -0.191 RESID 108 (E): N 121.230 121.230 120.594 0.636 RESID 108 (E): HA 4.141 4.141 4.069 0.072 RESID 108 (E): C 179.460 179.460 178.996 0.464 RESID 108 (E): CA 59.100 59.100 59.619 -0.519 RESID 108 (E): CB 29.220 29.220 29.804 -0.584 RESID 108 (E): H 8.183 8.183 7.818 0.365 RESID 109 (L): N 120.196 120.196 120.716 -0.520 RESID 109 (L): HA 4.087 4.087 3.974 0.113 RESID 109 (L): C 179.600 179.600 178.999 0.601 RESID 109 (L): CA 58.010 58.010 58.057 -0.047 RESID 109 (L): CB 41.660 41.660 41.852 -0.192 RESID 109 (L): H 7.988 7.988 8.206 -0.218 RESID 110 (D): N 119.355 119.355 119.347 0.008 RESID 110 (D): HA 4.594 4.594 4.403 0.191 RESID 110 (D): C 178.110 178.110 178.479 -0.369 RESID 110 (D): CA 56.360 56.360 57.656 -1.296 RESID 110 (D): CB 40.220 40.220 40.703 -0.483 RESID 110 (D): H 7.962 7.962 8.819 -0.857 RESID 111 (S): N 115.990 115.990 116.053 -0.063 RESID 111 (S): HA 4.345 4.345 4.218 0.127 RESID 111 (S): C 175.640 175.640 176.318 -0.678 RESID 111 (S): CA 60.490 60.490 61.784 -1.294 RESID 111 (S): CB 63.225 63.225 63.119 0.106 RESID 111 (S): H 8.067 8.067 7.781 0.286 RESID 112 (K): N 120.764 120.764 120.728 0.036 RESID 112 (K): HA 4.314 4.314 4.043 0.271 RESID 112 (K): C 176.940 176.940 178.400 -1.460 RESID 112 (K): CA 56.927 56.927 58.932 -2.005 RESID 112 (K): CB 32.559 32.559 32.556 0.003 RESID 112 (K): H 7.734 7.734 8.054 -0.320 RESID 113 (K): N 119.910 119.910 116.444 3.466 RESID 113 (K): HA 4.247 4.247 4.236 0.011 RESID 113 (K): C 176.870 176.870 178.030 -1.160 RESID 113 (K): CA 57.011 57.011 58.131 -1.120 RESID 113 (K): CB 32.518 32.518 33.361 -0.843 RESID 113 (K): H 7.836 7.836 8.069 -0.233 RESID 114 (Q): N 120.303 120.303 114.837 5.466 RESID 114 (Q): HA 4.289 4.289 4.499 -0.210 RESID 114 (Q): CA 56.330 56.330 56.229 0.101 RESID 114 (Q): CB 29.180 29.180 31.655 -2.475 RESID 114 (Q): H 8.333 8.333 8.252 0.081 RESID 115 (R): N 121.335 121.335 122.596 -1.261 RESID 115 (R): HA 4.306 4.306 4.475 -0.169 RESID 115 (R): CA 56.610 56.610 54.669 1.941 RESID 115 (R): CB 30.640 30.640 29.320 1.320 RESID 115 (R): H 8.347 8.347 8.172 0.175 RESID 116 (N): HA 4.785 4.785 4.526 0.259 RESID 116 (N): C 175.130 175.130 175.260 -0.130 RESID 116 (N): CA 53.100 53.100 55.313 -2.213 RESID 116 (N): CB 39.090 39.090 38.787 0.303 RESID 117 (N): N 118.260 118.260 114.322 3.938 RESID 117 (N): HA 4.711 4.711 4.719 -0.008 RESID 117 (N): C 175.610 175.610 174.461 1.149 RESID 117 (N): CA 53.230 53.230 52.490 0.740 RESID 117 (N): CB 38.729 38.729 39.719 -0.990 RESID 117 (N): H 8.428 8.428 7.752 0.676 RESID 118 (G): N 109.052 109.052 108.535 0.517 RESID 118 (G): C 174.210 174.210 175.729 -1.519 RESID 118 (G): CA 45.415 45.415 45.478 -0.063 RESID 118 (G): H 8.486 8.486 8.649 -0.163 RESID 119 (S): N 115.711 115.711 115.423 0.288 RESID 119 (S): HA 4.450 4.450 4.122 0.328 RESID 119 (S): C 174.290 174.290 175.649 -1.359 RESID 119 (S): CA 58.450 58.450 60.361 -1.911 RESID 119 (S): CB 63.940 63.940 63.277 0.663 RESID 119 (S): H 8.027 8.027 8.754 -0.727 RESID 120 (K): N 122.990 122.990 121.333 1.657 RESID 120 (K): HA 4.313 4.313 4.272 0.041 RESID 120 (K): CA 56.070 56.070 56.277 -0.207 RESID 120 (K): CB 32.780 32.780 31.091 1.689 RESID 120 (K): H 8.446 8.446 7.914 0.532 RESID 121 (D): N 121.190 121.190 119.612 1.578 RESID 121 (D): HA 4.594 4.594 4.474 0.120 RESID 121 (D): CA 54.800 54.800 52.897 1.903 RESID 121 (D): CB 41.770 41.770 43.395 -1.625 RESID 121 (D): H 8.194 8.194 7.901 0.293 RESID 122 (H): HA 4.839 4.839 4.950 -0.111 RESID 122 (H): C 175.170 175.170 174.320 0.850 RESID 122 (H): CA 56.490 56.490 54.285 2.205 RESID 122 (H): CB 28.010 28.010 31.368 -3.358 RESID 123 (G): N 109.174 109.174 110.216 -1.042 RESID 123 (G): C 175.700 175.700 173.560 2.140 RESID 123 (G): CA 47.260 47.260 44.210 3.050 RESID 123 (G): H 8.617 8.617 8.445 0.172 RESID 124 (D): N 120.900 120.900 118.934 1.966 RESID 124 (D): HA 4.435 4.435 4.287 0.148 RESID 124 (D): C 176.890 176.890 177.258 -0.368 RESID 124 (D): CA 56.900 56.900 55.861 1.039 RESID 124 (D): CB 40.170 40.170 41.553 -1.383 RESID 124 (D): H 8.704 8.704 8.360 0.344 RESID 125 (G): N 109.476 109.476 115.527 -6.051 RESID 125 (G): C 174.840 174.840 175.373 -0.533 RESID 125 (G): CA 47.150 47.150 45.266 1.884 RESID 125 (G): H 8.436 8.436 8.468 -0.032 RESID 126 (I): N 121.826 121.826 122.476 -0.650 RESID 126 (I): HA 3.657 3.657 3.973 -0.316 RESID 126 (I): C 179.600 179.600 176.848 2.752 RESID 126 (I): CA 66.200 66.200 63.441 2.759 RESID 126 (I): CB 38.080 38.080 37.926 0.154 RESID 126 (I): H 8.469 8.469 7.948 0.521 RESID 127 (L): N 119.710 119.710 122.462 -2.752 RESID 127 (L): HA 4.228 4.228 3.709 0.519 RESID 127 (L): C 180.380 180.380 177.952 2.428 RESID 127 (L): CA 58.290 58.290 58.009 0.281 RESID 127 (L): CB 41.900 41.900 41.705 0.195 RESID 127 (L): H 7.955 7.955 8.617 -0.662 RESID 128 (L): N 119.500 119.500 120.204 -0.704 RESID 128 (L): HA 4.222 4.222 3.994 0.228 RESID 128 (L): C 176.100 176.100 178.843 -2.743 RESID 128 (L): CA 57.840 57.840 58.032 -0.192 RESID 128 (L): CB 42.300 42.300 41.118 1.182 RESID 128 (L): H 7.482 7.482 7.555 -0.073 RESID 129 (I): N 121.176 121.176 119.648 1.528 RESID 129 (I): HA 3.440 3.440 3.517 -0.077 RESID 129 (I): C 177.590 177.590 177.856 -0.266 RESID 129 (I): CA 66.530 66.530 65.883 0.647 RESID 129 (I): CB 38.090 38.090 37.457 0.633 RESID 129 (I): H 8.238 8.238 7.807 0.431 RESID 130 (D): N 120.580 120.580 120.602 -0.022 RESID 130 (D): HA 4.561 4.561 4.295 0.266 RESID 130 (D): C 180.380 180.380 178.410 1.970 RESID 130 (D): CA 58.010 58.010 57.816 0.195 RESID 130 (D): CB 39.800 39.800 40.632 -0.832 RESID 130 (D): H 9.175 9.175 8.570 0.605 RESID 131 (S): N 117.055 117.055 115.832 1.223 RESID 131 (S): HA 4.350 4.350 4.113 0.237 RESID 131 (S): CA 61.610 61.610 62.182 -0.572 RESID 131 (S): CB 62.670 62.670 63.045 -0.375 RESID 131 (S): H 8.147 8.147 7.741 0.406 RESID 132 (E): N 125.100 125.100 122.391 2.709 RESID 132 (E): HA 4.076 4.076 4.159 -0.083 RESID 132 (E): C 178.170 178.170 178.863 -0.693 RESID 132 (E): CA 58.250 58.250 58.865 -0.615 RESID 132 (E): CB 29.240 29.240 29.219 0.021 RESID 132 (E): H 7.992 7.992 8.287 -0.295 RESID 133 (I): N 126.599 126.599 121.026 5.573 RESID 133 (I): HA 3.418 3.418 3.697 -0.279 RESID 133 (I): C 177.100 177.100 177.894 -0.794 RESID 133 (I): CA 66.950 66.950 63.756 3.194 RESID 133 (I): CB 38.390 38.390 36.867 1.523 RESID 133 (I): H 9.336 9.336 8.434 0.902 RESID 134 (A): N 120.800 120.800 122.498 -1.698 RESID 134 (A): HA 4.192 4.192 3.986 0.206 RESID 134 (A): C 180.640 180.640 179.595 1.045 RESID 134 (A): CA 55.400 55.400 55.520 -0.119 RESID 134 (A): CB 17.460 17.460 18.088 -0.628 RESID 134 (A): H 7.846 7.846 8.477 -0.631 RESID 135 (R): N 118.650 118.650 118.657 -0.007 RESID 135 (R): HA 3.970 3.970 3.995 -0.025 RESID 135 (R): C 178.830 178.830 178.588 0.242 RESID 135 (R): CA 59.460 59.460 59.840 -0.380 RESID 135 (R): CB 31.040 31.040 30.328 0.712 RESID 135 (R): H 7.906 7.906 8.414 -0.508 RESID 136 (T): N 117.218 117.218 116.588 0.630 RESID 136 (T): HA 3.688 3.688 4.006 -0.318 RESID 136 (T): C 176.190 176.190 176.125 0.065 RESID 136 (T): CA 67.480 67.480 67.656 -0.176 RESID 136 (T): CB 67.920 67.920 68.620 -0.700 RESID 136 (T): H 8.228 8.228 8.257 -0.029 RESID 137 (Y): N 121.070 121.070 123.515 -2.445 RESID 137 (Y): HA 4.060 4.060 4.138 -0.078 RESID 137 (Y): C 178.380 178.380 177.121 1.259 RESID 137 (Y): CA 62.860 62.860 62.014 0.846 RESID 137 (Y): CB 37.870 37.870 38.444 -0.574 RESID 137 (Y): H 8.485 8.485 8.653 -0.168 RESID 138 (L): N 119.140 119.140 120.734 -1.594 RESID 138 (L): HA 4.030 4.030 4.017 0.013 RESID 138 (L): CA 57.520 57.520 57.950 -0.430 RESID 138 (L): CB 41.950 41.950 41.501 0.449 RESID 138 (L): H 7.524 7.524 8.453 -0.929 RESID 139 (L): N 119.980 119.980 119.943 0.037 RESID 139 (L): HA 3.967 3.967 3.788 0.179 RESID 139 (L): CA 57.310 57.310 58.202 -0.892 RESID 139 (L): CB 41.490 41.490 41.194 0.297 RESID 139 (L): H 7.608 7.608 8.401 -0.793 RESID 140 (K): N 118.940 118.940 118.204 0.736 RESID 140 (K): HA 3.691 3.691 3.816 -0.125 RESID 140 (K): CA 58.660 58.660 59.641 -0.981 RESID 140 (K): CB 32.590 32.590 31.684 0.906 RESID 140 (K): H 7.858 7.858 8.359 -0.501 RESID 141 (N): N 116.896 116.896 117.864 -0.968 RESID 141 (N): HA 4.551 4.551 4.308 0.243 RESID 141 (N): CA 54.600 54.600 55.862 -1.262 RESID 141 (N): CB 38.550 38.550 38.358 0.192 RESID 141 (N): H 8.011 8.011 7.955 0.056 RESID 142 (D): N 120.270 120.270 118.872 1.398 RESID 142 (D): HA 4.562 4.562 4.505 0.057 RESID 142 (D): CA 55.800 55.800 56.652 -0.852 RESID 142 (D): CB 40.920 40.920 41.370 -0.450 RESID 142 (D): H 8.012 8.012 8.021 -0.009 RESID 143 (L): N 120.828 120.828 122.157 -1.329 RESID 143 (L): HA 4.290 4.290 4.106 0.184 RESID 143 (L): CA 56.490 56.490 57.898 -1.409 RESID 143 (L): CB 42.370 42.370 41.968 0.402 RESID 143 (L): H 7.844 7.844 8.330 -0.486 RESID 144 (V): N 119.340 119.340 114.579 4.761 RESID 144 (V): HA 3.958 3.958 3.738 0.220 RESID 144 (V): CA 63.680 63.680 64.726 -1.046 RESID 144 (V): CB 32.170 32.170 29.992 2.178 RESID 144 (V): H 7.870 7.870 7.624 0.246 RESID 145 (K): N 119.706 119.706 121.879 -2.173 RESID 145 (K): HA 4.219 4.219 4.050 0.169 RESID 145 (K): CA 57.090 57.090 57.935 -0.845 RESID 145 (K): CB 33.040 33.040 32.117 0.923 RESID 145 (K): H 8.029 8.029 7.656 0.373 RESID 146 (A): N 123.501 123.501 124.088 -0.587 RESID 146 (A): HA 4.238 4.238 4.202 0.036 RESID 146 (A): CA 53.170 53.170 53.125 0.045 RESID 146 (A): CB 18.860 18.860 19.425 -0.565 RESID 146 (A): H 8.113 8.113 7.495 0.618 RESID 147 (R): N 119.440 119.440 121.483 -2.043 RESID 147 (R): CA 56.950 56.950 55.508 1.442 RESID 147 (R): CB 31.590 31.590 32.250 -0.660 RESID 147 (R): H 8.148 8.148 7.949 0.199 RESID 148 (D): N 120.550 120.550 120.016 0.534 RESID 148 (D): HA 4.560 4.560 4.371 0.189 RESID 148 (D): CA 54.780 54.780 54.395 0.385 RESID 148 (D): CB 40.880 40.880 40.445 0.435 RESID 148 (D): H 8.241 8.241 8.295 -0.054 RESID 149 (L): N 121.270 121.270 120.702 0.568 RESID 149 (L): HA 4.234 4.234 4.218 0.016 RESID 149 (L): CA 55.280 55.280 55.228 0.052 RESID 149 (L): CB 42.004 42.004 42.500 -0.496 RESID 149 (L): H 7.975 7.975 7.984 -0.009 RESID 150 (L): N 119.970 119.970 129.851 -9.881 RESID 150 (L): CA 55.500 55.500 56.349 -0.849 RESID 150 (L): CB 42.430 42.430 42.061 0.369 RESID 150 (L): H 7.882 7.882 8.397 -0.515 RESID 151 (D): N 120.490 120.490 119.572 0.918 RESID 151 (D): HA 4.221 4.221 4.295 -0.074 RESID 151 (D): CA 55.020 55.020 54.846 0.174 RESID 151 (D): CB 41.400 41.400 40.196 1.204 RESID 151 (D): H 8.125 8.125 8.229 -0.104 RESID 152 (D): N 120.280 120.280 118.269 2.011 RESID 152 (D): HA 4.563 4.563 4.644 -0.081 RESID 152 (D): CA 54.500 54.500 54.142 0.358 RESID 152 (D): CB 41.050 41.050 42.081 -1.031 RESID 152 (D): H 8.178 8.178 8.136 0.042 RESID 153 (L): N 121.736 121.736 124.033 -2.297 RESID 153 (L): HA 4.241 4.241 4.210 0.031 RESID 153 (L): CA 56.050 56.050 56.329 -0.279 RESID 153 (L): CB 42.040 42.040 42.160 -0.120 RESID 153 (L): H 8.126 8.126 8.412 -0.286 RESID 155 (K): N 120.974 120.974 126.422 -5.448 RESID 155 (K): HA 4.309 4.309 4.181 0.128 RESID 155 (K): CA 56.100 56.100 57.063 -0.963 RESID 155 (K): CB 32.930 32.930 32.406 0.524 RESID 155 (K): H 7.969 7.969 8.442 -0.473 RESID 156 (T): N 114.520 114.520 116.453 -1.933 RESID 156 (T): HA 4.290 4.290 4.129 0.161 RESID 156 (T): CA 62.300 62.300 63.822 -1.522 RESID 156 (T): CB 69.670 69.670 69.051 0.619 RESID 156 (T): H 8.076 8.076 8.406 -0.330 RESID 157 (L): N 120.050 120.050 119.771 0.279 RESID 157 (L): HA 4.181 4.181 4.574 -0.393 RESID 157 (L): CA 56.820 56.820 54.275 2.545 RESID 157 (L): CB 43.300 43.300 45.485 -2.185 RESID 157 (L): H 8.304 8.304 7.381 0.923 RESID 158 (D): N 124.410 124.410 123.492 0.918 RESID 158 (D): HA 4.511 4.511 4.553 -0.042 RESID 158 (D): CA 54.680 54.680 55.817 -1.137 RESID 158 (D): CB 40.695 40.695 41.185 -0.490 RESID 158 (D): H 7.975 7.975 8.486 -0.511 RESID 159 (K): N 128.070 128.070 121.124 6.946 RESID 159 (K): HA 4.317 4.317 4.247 0.070 RESID 159 (K): CA 56.140 56.140 56.933 -0.793 RESID 159 (K): CB 32.780 32.780 33.123 -0.343 RESID 159 (K): H 7.965 7.965 7.939 0.026 N HA C CA CB H RESID 3 (N): -2.341 -0.024 -1.010 1.502 2.660 -0.639 RESID 4 (N): -1.277 0.333 -0.968 -2.612 -0.080 0.176 RESID 5 (H): -0.508 0.303 -1.421 -2.320 -0.115 -0.164 RESID 6 (E): 1.842 0.200 -0.995 -0.946 0.085 0.444 RESID 7 (I): -0.352 0.198 -1.159 -1.344 0.278 0.461 RESID 8 (D): -0.350 0.039 0.715 -0.731 -0.177 -0.245 RESID 9 (T): -0.447 0.020 -0.216 -0.367 0.207 0.684 RESID 10 (I): 0.911 0.202 2.274 -2.075 0.371 -0.566 RESID 11 (L): -2.336 0.304 -0.167 -0.075 0.758 -0.059 RESID 12 (S): -0.281 -0.125 0.188 0.117 -0.734 -0.028 RESID 13 (T): -2.903 -0.020 0.549 -0.736 0.246 -0.160 RESID 14 (L): -2.022 0.391 -1.319 -0.625 0.802 -0.889 RESID 15 (R): 2.669 -1.570 -0.566 0.065 -0.468 -0.008 RESID 16 (M): -2.374 -0.241 0.158 -0.387 -0.599 -0.671 RESID 17 (E): -1.774 -0.045 -0.538 -0.528 1.061 -0.965 RESID 18 (A): 0.290 -0.151 0.376 0.242 1.077 -0.292 RESID 19 (D): 2.688 -0.049 ----- 0.520 1.714 0.126 RESID 20 (P): ----- -0.623 0.583 -0.506 0.169 ----- RESID 21 (S): 0.405 -0.060 0.339 0.098 -0.411 -0.023 RESID 22 (L): -0.829 0.245 0.598 -1.359 1.008 0.514 RESID 23 (H): 2.569 0.169 ----- -0.126 0.980 -0.061 RESID 24 (P): ----- 0.092 0.480 0.032 -0.128 ----- RESID 25 (L): -4.190 -0.415 -0.666 -0.559 -0.730 -0.259 RESID 26 (F): -3.541 -0.706 0.395 1.457 0.220 -0.737 RESID 27 (E): -0.875 0.028 0.005 -0.805 -0.128 -1.490 RESID 28 (Q): -0.006 -0.720 -1.219 -0.034 -2.035 -0.708 RESID 29 (F): -4.565 0.216 0.360 -4.851 -1.670 -0.189 RESID 30 (E): -4.727 -0.049 -0.817 -0.456 0.650 -1.356 RESID 31 (K): -0.953 0.083 -0.298 0.097 0.974 -0.178 RESID 32 (F): -3.652 0.288 0.056 -2.462 -0.219 0.391 RESID 33 (Y): -2.011 0.151 0.515 0.161 0.399 -0.367 RESID 34 (E): 1.830 0.195 0.280 0.921 -0.486 0.114 RESID 35 (E): -2.646 -0.113 -1.339 -0.241 0.549 0.068 RESID 36 (K): -1.205 -1.072 -0.066 -1.113 2.366 -0.242 RESID 37 (L): -0.137 0.018 0.333 -0.895 -0.759 -0.500 RESID 38 (W): -0.943 0.313 0.714 -1.618 2.043 -0.187 RESID 39 (F): 3.166 0.045 0.942 -0.061 0.135 1.343 RESID 40 (Q): 3.157 -0.165 0.441 1.600 -1.708 0.589 RESID 41 (L): -1.784 0.175 -0.175 0.193 -0.346 0.009 RESID 42 (S): -0.354 0.142 -0.645 -1.208 -0.108 0.091 RESID 43 (E): 1.094 0.081 -1.232 0.732 0.816 -0.612 RESID 44 (S): 1.039 0.066 -0.309 1.300 0.075 0.034 RESID 45 (L): 0.700 0.074 -0.283 0.230 -0.954 0.162 RESID 46 (T): 2.855 0.047 -1.060 0.176 0.679 0.548 RESID 47 (K): -3.513 0.052 0.285 -0.157 -0.018 -0.361 RESID 48 (F): -2.537 -0.145 0.216 1.876 1.391 -0.447 RESID 49 (F): -2.274 -0.236 -2.754 2.032 -0.577 0.512 RESID 50 (D): -3.645 0.425 -1.461 -2.068 0.667 -0.431 RESID 51 (D): 3.656 0.028 1.715 -0.410 1.631 -0.869 RESID 52 (A): 13.155 0.286 2.769 1.609 1.872 1.850 RESID 53 (K): -4.994 0.081 3.084 1.958 1.687 1.938 RESID 54 (S): 0.762 -0.440 -0.269 0.112 0.097 0.385 RESID 55 (T): -3.972 -0.635 ----- 1.710 0.013 -0.264 RESID 56 (P): ----- 0.389 -1.881 -0.707 0.142 ----- RESID 57 (L): -1.263 0.379 -2.307 -3.119 3.288 0.403 RESID 58 (R): -0.615 -0.392 -1.990 3.271 1.019 -1.241 RESID 59 (L): -1.689 -0.010 0.625 0.023 -0.447 1.043 RESID 60 (R): -1.957 0.192 1.008 0.018 0.833 0.627 RESID 61 (L): 0.711 -0.091 1.635 0.350 0.571 0.521 RESID 62 (Y): 3.010 -0.199 -1.104 0.774 0.191 0.674 RESID 63 (D): -0.174 0.377 0.064 -0.355 0.694 0.778 RESID 64 (N): -1.520 -0.113 -0.699 1.531 -0.012 0.036 RESID 65 (F): -0.141 0.192 -2.510 -1.062 0.464 0.191 RESID 66 (V): -3.391 -0.315 -1.475 -0.110 -0.754 -1.058 RESID 67 (S): -6.416 -0.447 -0.751 -0.550 0.265 -0.543 RESID 68 (K): -1.381 0.037 0.604 -0.825 -1.235 -0.552 RESID 69 (F): 0.571 0.221 0.234 -0.077 -0.399 -0.134 RESID 70 (Y): -0.433 -0.316 -2.439 2.529 0.442 -0.170 RESID 71 (D): -3.681 -0.500 -0.461 -2.615 -0.766 -0.325 RESID 72 (K): 0.491 -0.375 -0.540 -0.791 0.506 -0.398 RESID 73 (I): -1.321 -0.049 -0.204 -0.606 -0.842 -0.404 RESID 74 (N): 2.629 -0.186 0.122 1.452 0.683 -0.141 RESID 75 (Q): 0.351 0.281 -0.814 0.857 1.249 0.269 RESID 76 (L): -1.094 0.091 1.260 0.140 -0.756 -0.037 RESID 77 (S): 0.166 0.261 -3.035 0.870 -0.354 -0.100 RESID 78 (V): -1.579 -0.651 0.138 1.646 -0.056 -0.050 RESID 79 (V): -1.815 -0.407 -0.274 0.606 0.702 -0.595 RESID 80 (K): -1.820 -0.130 0.929 1.263 0.092 -0.030 RESID 81 (Y): 2.201 -0.658 0.385 -2.842 -1.851 0.786 RESID 82 (L): 1.740 -0.835 0.209 0.118 -2.135 0.208 RESID 83 (L): -0.297 -0.036 -0.870 0.029 -1.549 0.199 RESID 84 (A): -0.385 0.293 0.298 -0.750 0.692 0.036 RESID 85 (S): 0.451 0.173 -2.687 -1.901 0.047 0.125 RESID 86 (L): -4.625 0.001 0.514 -1.651 0.394 -1.030 RESID 87 (K): 1.758 0.074 -2.533 -0.029 0.335 -1.273 RESID 88 (D): -2.009 0.217 -2.197 -1.986 0.415 0.094 RESID 89 (S): -2.161 0.023 2.090 -1.277 1.217 0.085 RESID 90 (K): 8.952 0.571 0.018 -2.405 2.553 1.300 RESID 91 (D): 1.515 -0.028 0.020 -0.414 -0.321 0.597 RESID 92 (F): -0.425 0.045 ----- -0.024 0.801 -0.343 RESID 93 (D): -2.054 0.027 0.954 0.131 -0.633 0.239 RESID 94 (E): 3.190 0.004 -0.136 0.062 0.473 -0.811 RESID 95 (S): -0.762 0.170 -1.262 0.235 -0.615 0.039 RESID 96 (L): -3.803 -0.081 -0.038 0.148 0.022 -0.017 RESID 97 (K): 1.583 0.098 -0.416 -0.833 -0.798 -0.480 RESID 98 (Y): -1.456 -0.162 1.744 1.522 0.877 -0.805 RESID 99 (L): 2.012 -0.169 -1.804 1.538 1.229 -0.188 RESID 100 (D): -1.851 -0.026 2.041 -0.368 -0.139 0.558 RESID 101 (D): -0.483 0.022 0.127 -0.152 -0.687 0.390 RESID 102 (L): 0.697 0.167 1.044 -0.159 -1.701 -0.404 RESID 103 (K): -0.212 -0.252 -0.818 0.909 0.008 -0.032 RESID 104 (A): -1.777 0.173 -0.110 0.217 -0.249 0.117 RESID 105 (Q): 0.732 -0.172 1.308 0.233 -0.511 0.289 RESID 106 (F): 0.872 0.148 -0.080 -2.834 -0.480 0.757 RESID 107 (Q): -0.751 0.189 1.166 -0.530 -0.050 -0.191 RESID 108 (E): 0.636 0.072 0.464 -0.519 -0.584 0.365 RESID 109 (L): -0.520 0.113 0.601 -0.047 -0.192 -0.218 RESID 110 (D): 0.008 0.191 -0.369 -1.296 -0.483 -0.857 RESID 111 (S): -0.063 0.127 -0.678 -1.294 0.106 0.286 RESID 112 (K): 0.036 0.271 -1.460 -2.005 0.003 -0.320 RESID 113 (K): 3.466 0.011 -1.160 -1.120 -0.843 -0.233 RESID 114 (Q): 5.466 -0.210 ----- 0.101 -2.475 0.081 RESID 115 (R): -1.261 -0.169 ----- 1.941 1.320 0.175 RESID 116 (N): ----- 0.259 -0.130 -2.213 0.303 ----- RESID 117 (N): 3.938 -0.008 1.149 0.740 -0.990 0.676 RESID 118 (G): 0.517 ----- -1.519 -0.063 ----- -0.163 RESID 119 (S): 0.288 0.328 -1.359 -1.911 0.663 -0.727 RESID 120 (K): 1.657 0.041 ----- -0.207 1.689 0.532 RESID 121 (D): 1.578 0.120 ----- 1.903 -1.625 0.293 RESID 122 (H): ----- -0.111 0.850 2.205 -3.358 ----- RESID 123 (G): -1.042 ----- 2.140 3.050 ----- 0.172 RESID 124 (D): 1.966 0.148 -0.368 1.039 -1.383 0.344 RESID 125 (G): -6.051 ----- -0.533 1.884 ----- -0.032 RESID 126 (I): -0.650 -0.316 2.752 2.759 0.154 0.521 RESID 127 (L): -2.752 0.519 2.428 0.281 0.195 -0.662 RESID 128 (L): -0.704 0.228 -2.743 -0.192 1.182 -0.073 RESID 129 (I): 1.528 -0.077 -0.266 0.647 0.633 0.431 RESID 130 (D): -0.022 0.266 1.970 0.195 -0.832 0.605 RESID 131 (S): 1.223 0.237 ----- -0.572 -0.375 0.406 RESID 132 (E): 2.709 -0.083 -0.693 -0.615 0.021 -0.295 RESID 133 (I): 5.573 -0.279 -0.794 3.194 1.523 0.902 RESID 134 (A): -1.698 0.206 1.045 -0.119 -0.628 -0.631 RESID 135 (R): -0.007 -0.025 0.242 -0.380 0.712 -0.508 RESID 136 (T): 0.630 -0.318 0.065 -0.176 -0.700 -0.029 RESID 137 (Y): -2.445 -0.078 1.259 0.846 -0.574 -0.168 RESID 138 (L): -1.594 0.013 ----- -0.430 0.449 -0.929 RESID 139 (L): 0.037 0.179 ----- -0.892 0.297 -0.793 RESID 140 (K): 0.736 -0.125 ----- -0.981 0.906 -0.501 RESID 141 (N): -0.968 0.243 ----- -1.262 0.192 0.056 RESID 142 (D): 1.398 0.057 ----- -0.852 -0.450 -0.009 RESID 143 (L): -1.329 0.184 ----- -1.409 0.402 -0.486 RESID 144 (V): 4.761 0.220 ----- -1.046 2.178 0.246 RESID 145 (K): -2.173 0.169 ----- -0.845 0.923 0.373 RESID 146 (A): -0.587 0.036 ----- 0.045 -0.565 0.618 RESID 147 (R): -2.043 ----- ----- 1.442 -0.660 0.199 RESID 148 (D): 0.534 0.189 ----- 0.385 0.435 -0.054 RESID 149 (L): 0.568 0.016 ----- 0.052 -0.496 -0.009 RESID 150 (L): -9.881 ----- ----- -0.849 0.369 -0.515 RESID 151 (D): 0.918 -0.074 ----- 0.174 1.204 -0.104 RESID 152 (D): 2.011 -0.081 ----- 0.358 -1.031 0.042 RESID 153 (L): -2.297 0.031 ----- -0.279 -0.120 -0.286 RESID 155 (K): -5.448 0.128 ----- -0.963 0.524 -0.473 RESID 156 (T): -1.933 0.161 ----- -1.522 0.619 -0.330 RESID 157 (L): 0.279 -0.393 ----- 2.545 -2.185 0.923 RESID 158 (D): 0.918 -0.042 ----- -1.137 -0.490 -0.511 RESID 159 (K): 6.946 0.070 ----- -0.793 -0.343 0.026 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 152 Average Difference: 0.273 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 157 Average Difference: 0.008 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 127 Average Difference: 0.118 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 157 Average Difference: 0.134 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 154 Average Difference: -0.082 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 152 Average Difference: 0.037 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.860 120.860 122.353 -1.493 RESID 2 (F): HA 4.669 4.669 5.190 -0.521 RESID 2 (F): C 175.375 175.375 173.724 1.651 RESID 2 (F): CA 57.420 57.420 58.033 -0.613 RESID 2 (F): CB 39.560 39.560 41.133 -1.573 RESID 2 (F): H 8.310 8.310 8.504 -0.194 RESID 3 (N): N 120.218 120.218 124.989 -4.771 RESID 3 (N): HA 4.660 4.660 4.183 0.477 RESID 3 (N): C 174.878 174.878 173.693 1.185 RESID 3 (N): CA 53.830 53.830 52.835 0.995 RESID 3 (N): CB 39.494 39.494 39.817 -0.323 RESID 3 (N): H 8.600 8.600 8.266 0.334 RESID 4 (N): N 119.180 119.180 125.116 -5.936 RESID 4 (N): HA 4.661 4.661 4.300 0.361 RESID 4 (N): C 175.395 175.395 176.387 -0.992 RESID 4 (N): CA 54.060 54.060 56.253 -2.193 RESID 4 (N): CB 38.590 38.590 38.485 0.105 RESID 4 (N): H 8.509 8.509 8.302 0.207 RESID 5 (H): N 119.307 119.307 119.274 0.033 RESID 5 (H): HA 4.605 4.605 4.338 0.267 RESID 5 (H): C 176.254 176.254 177.473 -1.219 RESID 5 (H): CA 57.540 57.540 59.914 -2.374 RESID 5 (H): CB 29.730 29.730 29.943 -0.213 RESID 5 (H): H 8.463 8.463 8.455 0.008 RESID 6 (E): N 121.109 121.109 118.757 2.352 RESID 6 (E): HA 4.203 4.203 4.171 0.032 RESID 6 (E): C 178.146 178.146 179.257 -1.111 RESID 6 (E): CA 58.250 58.250 58.557 -0.307 RESID 6 (E): CB 29.800 29.800 29.390 0.410 RESID 6 (E): H 8.416 8.416 7.731 0.685 RESID 7 (I): N 119.745 119.745 120.983 -1.238 RESID 7 (I): HA 3.883 3.883 3.830 0.053 RESID 7 (I): C 176.770 176.770 177.973 -1.203 RESID 7 (I): CA 62.600 62.600 64.128 -1.528 RESID 7 (I): CB 37.050 37.050 36.910 0.140 RESID 7 (I): H 8.218 8.218 7.969 0.249 RESID 8 (D): N 120.081 120.081 120.444 -0.363 RESID 8 (D): HA 4.333 4.333 4.434 -0.101 RESID 8 (D): C 178.870 178.870 178.389 0.481 RESID 8 (D): CA 57.170 57.170 57.671 -0.501 RESID 8 (D): CB 40.700 40.700 40.928 -0.228 RESID 8 (D): H 8.415 8.415 8.779 -0.364 RESID 9 (T): N 115.764 115.764 116.198 -0.434 RESID 9 (T): HA 4.035 4.035 4.022 0.013 RESID 9 (T): C 176.620 176.620 176.407 0.213 RESID 9 (T): CA 65.760 65.760 66.360 -0.600 RESID 9 (T): CB 68.760 68.760 68.633 0.127 RESID 9 (T): H 8.026 8.026 7.833 0.193 RESID 10 (I): N 123.792 123.792 122.714 1.078 RESID 10 (I): HA 3.836 3.836 3.644 0.192 RESID 10 (I): C 179.750 179.750 177.231 2.519 RESID 10 (I): CA 63.730 63.730 65.893 -2.163 RESID 10 (I): CB 38.240 38.240 37.904 0.336 RESID 10 (I): H 7.977 7.977 8.055 -0.078 RESID 11 (L): N 117.855 117.855 120.300 -2.445 RESID 11 (L): HA 3.979 3.979 3.751 0.228 RESID 11 (L): C 178.950 178.950 179.165 -0.215 RESID 11 (L): CA 57.840 57.840 58.032 -0.192 RESID 11 (L): CB 41.360 41.360 40.538 0.822 RESID 11 (L): H 8.301 8.301 8.350 -0.049 RESID 12 (S): N 114.650 114.650 115.366 -0.716 RESID 12 (S): HA 3.935 3.935 4.081 -0.146 RESID 12 (S): C 176.870 176.870 176.563 0.307 RESID 12 (S): CA 62.000 62.000 62.603 -0.603 RESID 12 (S): CB 62.290 62.290 62.848 -0.558 RESID 12 (S): H 8.304 8.304 8.379 -0.075 RESID 13 (T): N 117.362 117.362 120.341 -2.979 RESID 13 (T): HA 3.907 3.907 3.862 0.045 RESID 13 (T): C 176.600 176.600 176.509 0.091 RESID 13 (T): CA 66.290 66.290 66.923 -0.633 RESID 13 (T): CB 68.950 68.950 68.653 0.297 RESID 13 (T): H 7.881 7.881 8.042 -0.161 RESID 14 (L): N 120.121 120.121 121.754 -1.633 RESID 14 (L): HA 4.216 4.216 3.611 0.605 RESID 14 (L): C 177.610 177.610 178.518 -0.908 RESID 14 (L): CA 57.620 57.620 58.140 -0.520 RESID 14 (L): CB 41.830 41.830 40.985 0.845 RESID 14 (L): H 7.537 7.537 8.482 -0.945 RESID 15 (R): N 119.710 119.710 117.276 2.434 RESID 15 (R): HA 2.303 2.303 3.895 -1.592 RESID 15 (R): C 177.650 177.650 178.300 -0.650 RESID 15 (R): CA 59.050 59.050 59.093 -0.043 RESID 15 (R): CB 29.780 29.780 30.140 -0.360 RESID 15 (R): H 8.026 8.026 7.668 0.358 RESID 16 (M): N 113.235 113.235 116.148 -2.913 RESID 16 (M): HA 4.083 4.083 4.222 -0.139 RESID 16 (M): C 177.880 177.880 177.837 0.043 RESID 16 (M): CA 57.670 57.670 58.361 -0.691 RESID 16 (M): CB 32.250 32.250 32.975 -0.725 RESID 16 (M): H 7.189 7.189 7.987 -0.798 RESID 17 (E): N 116.908 116.908 116.183 0.725 RESID 17 (E): HA 4.289 4.289 4.291 -0.002 RESID 17 (E): C 176.330 176.330 176.951 -0.621 RESID 17 (E): CA 56.400 56.400 57.074 -0.674 RESID 17 (E): CB 31.660 31.660 30.369 1.291 RESID 17 (E): H 7.148 7.148 8.135 -0.987 RESID 18 (A): N 122.694 122.694 121.576 1.118 RESID 18 (A): HA 4.318 4.318 4.114 0.204 RESID 18 (A): C 176.850 176.850 177.257 -0.407 RESID 18 (A): CA 51.490 51.490 52.105 -0.614 RESID 18 (A): CB 21.132 21.132 19.593 1.539 RESID 18 (A): H 7.531 7.531 7.751 -0.220 RESID 19 (D): N 123.564 123.564 123.099 0.465 RESID 19 (D): HA 4.662 4.662 4.676 -0.014 RESID 19 (D): CA 53.170 53.170 52.332 0.838 RESID 19 (D): CB 43.650 43.650 42.639 1.011 RESID 19 (D): H 8.728 8.728 7.953 0.775 RESID 20 (P): HA 2.507 2.507 3.263 -0.756 RESID 20 (P): C 178.873 178.873 178.293 0.580 RESID 20 (P): CA 64.314 64.314 64.244 0.070 RESID 20 (P): CB 31.850 31.850 31.689 0.161 RESID 21 (S): N 115.315 115.315 116.711 -1.396 RESID 21 (S): HA 4.132 4.132 4.168 -0.036 RESID 21 (S): C 176.140 176.140 175.782 0.358 RESID 21 (S): CA 61.561 61.561 61.450 0.111 RESID 21 (S): CB 62.602 62.602 62.874 -0.272 RESID 21 (S): H 8.673 8.673 8.634 0.039 RESID 22 (L): N 118.660 118.660 118.844 -0.184 RESID 22 (L): HA 4.592 4.592 4.219 0.373 RESID 22 (L): C 178.530 178.530 177.873 0.657 RESID 22 (L): CA 54.410 54.410 55.631 -1.221 RESID 22 (L): CB 42.960 42.960 41.749 1.211 RESID 22 (L): H 8.408 8.408 7.747 0.661 RESID 23 (H): N 121.418 121.418 118.986 2.432 RESID 23 (H): HA 4.571 4.571 4.355 0.216 RESID 23 (H): CA 61.010 61.010 61.313 -0.304 RESID 23 (H): CB 28.960 28.960 27.591 1.369 RESID 23 (H): H 7.945 7.945 7.493 0.452 RESID 24 (P): HA 4.360 4.360 4.220 0.140 RESID 24 (P): C 179.200 179.200 178.463 0.737 RESID 24 (P): CA 66.250 66.250 66.249 0.001 RESID 24 (P): CB 31.370 31.370 31.259 0.111 RESID 25 (L): N 114.512 114.512 117.580 -3.068 RESID 25 (L): HA 3.683 3.683 4.085 -0.402 RESID 25 (L): C 177.400 177.400 179.093 -1.693 RESID 25 (L): CA 57.151 57.151 57.739 -0.588 RESID 25 (L): CB 40.740 40.740 40.616 0.124 RESID 25 (L): H 7.201 7.201 7.752 -0.551 RESID 26 (F): N 115.083 115.083 118.890 -3.807 RESID 26 (F): HA 3.379 3.379 4.314 -0.935 RESID 26 (F): C 178.470 178.470 178.270 0.200 RESID 26 (F): CA 62.290 62.290 61.192 1.098 RESID 26 (F): CB 38.503 38.503 38.238 0.265 RESID 26 (F): H 7.249 7.249 7.485 -0.236 RESID 27 (E): N 119.115 119.115 120.107 -0.992 RESID 27 (E): HA 4.000 4.000 4.082 -0.082 RESID 27 (E): C 179.180 179.180 179.431 -0.251 RESID 27 (E): CA 59.310 59.310 59.329 -0.019 RESID 27 (E): CB 29.160 29.160 28.676 0.484 RESID 27 (E): H 7.303 7.303 8.736 -1.433 RESID 28 (Q): N 119.304 119.304 119.493 -0.189 RESID 28 (Q): HA 3.273 3.273 4.030 -0.757 RESID 28 (Q): C 177.270 177.270 178.500 -1.230 RESID 28 (Q): CA 58.750 58.750 59.066 -0.316 RESID 28 (Q): CB 26.840 26.840 29.006 -2.166 RESID 28 (Q): H 7.099 7.099 7.915 -0.816 RESID 29 (F): N 117.236 117.236 121.580 -4.344 RESID 29 (F): HA 4.515 4.515 4.236 0.279 RESID 29 (F): C 177.500 177.500 177.388 0.112 RESID 29 (F): CA 56.550 56.550 61.868 -5.318 RESID 29 (F): CB 37.650 37.650 39.271 -1.621 RESID 29 (F): H 8.522 8.522 8.765 -0.243 RESID 30 (E): N 115.350 115.350 119.972 -4.622 RESID 30 (E): HA 3.832 3.832 4.071 -0.239 RESID 30 (E): C 177.860 177.860 178.806 -0.946 RESID 30 (E): CA 59.610 59.610 60.255 -0.645 RESID 30 (E): CB 30.210 30.210 29.692 0.518 RESID 30 (E): H 7.331 7.331 8.738 -1.407 RESID 31 (K): N 118.781 118.781 119.731 -0.950 RESID 31 (K): HA 4.066 4.066 4.083 -0.017 RESID 31 (K): C 178.590 178.590 178.908 -0.318 RESID 31 (K): CA 58.790 58.790 58.765 0.025 RESID 31 (K): CB 32.670 32.670 31.732 0.938 RESID 31 (K): H 7.571 7.571 7.637 -0.066 RESID 32 (F): N 115.669 115.669 119.661 -3.992 RESID 32 (F): HA 4.549 4.549 4.258 0.291 RESID 32 (F): C 178.050 178.050 177.866 0.184 RESID 32 (F): CA 58.010 58.010 60.955 -2.945 RESID 32 (F): CB 38.170 38.170 38.392 -0.222 RESID 32 (F): H 8.930 8.930 8.620 0.310 RESID 33 (Y): N 118.327 118.327 120.593 -2.266 RESID 33 (Y): HA 3.809 3.809 4.055 -0.246 RESID 33 (Y): C 178.300 178.300 178.149 0.151 RESID 33 (Y): CA 61.920 61.920 62.065 -0.145 RESID 33 (Y): CB 38.700 38.700 38.649 0.051 RESID 33 (Y): H 8.079 8.079 8.528 -0.449 RESID 34 (E): N 121.381 121.381 119.948 1.433 RESID 34 (E): HA 3.822 3.822 3.977 -0.155 RESID 34 (E): C 178.400 178.400 178.153 0.247 RESID 34 (E): CA 59.640 59.640 58.940 0.700 RESID 34 (E): CB 29.035 29.035 29.634 -0.599 RESID 34 (E): H 8.034 8.034 8.400 -0.366 RESID 35 (E): N 114.457 114.457 117.115 -2.658 RESID 35 (E): HA 4.099 4.099 4.117 -0.018 RESID 35 (E): C 174.250 174.250 175.488 -1.238 RESID 35 (E): CA 56.050 56.050 56.230 -0.180 RESID 35 (E): CB 30.290 30.290 29.739 0.551 RESID 35 (E): H 7.775 7.775 7.798 -0.023 RESID 36 (K): N 116.469 116.469 117.602 -1.133 RESID 36 (K): HA 1.932 1.932 2.699 -0.767 RESID 36 (K): C 174.800 174.800 174.628 0.172 RESID 36 (K): CA 55.810 55.810 56.737 -0.927 RESID 36 (K): CB 32.640 32.640 29.924 2.716 RESID 36 (K): H 7.211 7.211 7.403 -0.192 RESID 37 (L): N 120.632 120.632 120.551 0.081 RESID 37 (L): HA 4.378 4.378 4.391 -0.013 RESID 37 (L): C 177.040 177.040 176.727 0.313 RESID 37 (L): CA 51.720 51.720 52.733 -1.013 RESID 37 (L): CB 39.610 39.610 40.504 -0.894 RESID 37 (L): H 7.888 7.888 8.454 -0.566 RESID 38 (W): N 120.793 120.793 121.541 -0.748 RESID 38 (W): HA 4.300 4.300 3.901 0.399 RESID 38 (W): C 178.610 178.610 177.823 0.787 RESID 38 (W): CA 59.180 59.180 59.748 -0.568 RESID 38 (W): CB 30.350 30.350 28.663 1.687 RESID 38 (W): H 6.682 6.682 7.006 -0.324 RESID 39 (F): N 120.261 120.261 116.884 3.377 RESID 39 (F): HA 4.346 4.346 4.278 0.068 RESID 39 (F): C 178.660 178.660 177.792 0.868 RESID 39 (F): CA 61.920 61.920 61.961 -0.041 RESID 39 (F): CB 38.090 38.090 38.066 0.024 RESID 39 (F): H 8.994 8.994 7.816 1.178 RESID 40 (Q): N 122.518 122.518 119.211 3.307 RESID 40 (Q): HA 3.660 3.660 3.778 -0.118 RESID 40 (Q): C 178.620 178.620 178.276 0.344 RESID 40 (Q): CA 59.880 59.880 58.514 1.366 RESID 40 (Q): CB 25.511 25.511 27.482 -1.971 RESID 40 (Q): H 8.455 8.455 7.935 0.520 RESID 41 (L): N 119.549 119.549 121.126 -1.577 RESID 41 (L): HA 4.354 4.354 4.126 0.228 RESID 41 (L): C 178.570 178.570 178.687 -0.117 RESID 41 (L): CA 58.200 58.200 58.147 0.053 RESID 41 (L): CB 41.620 41.620 41.892 -0.272 RESID 41 (L): H 8.560 8.560 8.499 0.061 RESID 42 (S): N 115.395 115.395 115.905 -0.510 RESID 42 (S): HA 4.554 4.554 4.465 0.089 RESID 42 (S): C 176.160 176.160 177.057 -0.897 RESID 42 (S): CA 61.680 61.680 62.660 -0.980 RESID 42 (S): CB 62.800 62.800 63.001 -0.201 RESID 42 (S): H 8.538 8.538 8.389 0.149 RESID 43 (E): N 124.101 124.101 122.292 1.809 RESID 43 (E): HA 4.152 4.152 4.029 0.123 RESID 43 (E): C 177.360 177.360 178.897 -1.537 RESID 43 (E): CA 60.190 60.190 59.704 0.486 RESID 43 (E): CB 29.750 29.750 29.267 0.483 RESID 43 (E): H 7.823 7.823 8.034 -0.211 RESID 44 (S): N 118.030 118.030 116.701 1.329 RESID 44 (S): HA 4.373 4.373 4.306 0.067 RESID 44 (S): C 176.600 176.600 176.759 -0.159 RESID 44 (S): CA 63.680 63.680 62.197 1.483 RESID 44 (S): CB 63.200 63.200 63.140 0.060 RESID 44 (S): H 8.275 8.275 8.301 -0.026 RESID 45 (L): N 122.600 122.600 122.074 0.526 RESID 45 (L): HA 4.005 4.005 4.179 -0.174 RESID 45 (L): C 178.640 178.640 178.203 0.437 RESID 45 (L): CA 58.240 58.240 57.637 0.603 RESID 45 (L): CB 40.420 40.420 41.690 -1.270 RESID 45 (L): H 8.931 8.931 8.764 0.167 RESID 46 (T): N 119.400 119.400 117.080 2.320 RESID 46 (T): HA 4.269 4.269 4.305 -0.036 RESID 46 (T): C 175.550 175.550 176.841 -1.291 RESID 46 (T): CA 67.630 67.630 67.395 0.235 RESID 46 (T): CB 69.180 69.180 68.557 0.623 RESID 46 (T): H 8.965 8.965 8.409 0.556 RESID 47 (K): N 119.092 119.092 121.144 -2.052 RESID 47 (K): HA 4.148 4.148 4.152 -0.004 RESID 47 (K): C 179.140 179.140 178.607 0.533 RESID 47 (K): CA 59.600 59.600 59.154 0.446 RESID 47 (K): CB 32.380 32.380 32.362 0.018 RESID 47 (K): H 7.570 7.570 8.385 -0.815 RESID 48 (F): N 118.804 118.804 119.344 -0.540 RESID 48 (F): HA 3.895 3.895 4.233 -0.338 RESID 48 (F): C 177.500 177.500 176.830 0.670 RESID 48 (F): CA 62.250 62.250 58.028 4.222 RESID 48 (F): CB 40.060 40.060 39.210 0.850 RESID 48 (F): H 8.078 8.078 7.787 0.291 RESID 49 (F): N 118.774 118.774 120.971 -2.197 RESID 49 (F): HA 3.800 3.800 3.936 -0.136 RESID 49 (F): C 174.500 174.500 176.627 -2.127 RESID 49 (F): CA 63.160 63.160 60.523 2.637 RESID 49 (F): CB 38.850 38.850 39.325 -0.475 RESID 49 (F): H 9.302 9.302 8.410 0.892 RESID 50 (D): N 115.369 115.369 118.380 -3.011 RESID 50 (D): HA 4.754 4.754 4.312 0.442 RESID 50 (D): C 176.390 176.390 175.865 0.525 RESID 50 (D): CA 54.540 54.540 55.336 -0.796 RESID 50 (D): CB 41.590 41.590 41.404 0.186 RESID 50 (D): H 7.704 7.704 7.851 -0.147 RESID 51 (D): N 122.112 122.112 117.218 4.894 RESID 51 (D): HA 4.495 4.495 4.767 -0.272 RESID 51 (D): C 178.340 178.340 174.303 4.037 RESID 51 (D): CA 54.170 54.170 52.817 1.353 RESID 51 (D): CB 42.800 42.800 44.382 -1.582 RESID 51 (D): H 7.152 7.152 7.660 -0.508 RESID 52 (A): N 132.490 132.490 123.012 9.478 RESID 52 (A): HA 3.983 3.983 4.719 -0.736 RESID 52 (A): C 180.230 180.230 178.987 1.243 RESID 52 (A): CA 55.320 55.320 51.895 3.425 RESID 52 (A): CB 18.849 18.849 19.721 -0.872 RESID 52 (A): H 9.237 9.237 8.557 0.680 RESID 53 (K): N 115.706 115.706 120.843 -5.137 RESID 53 (K): HA 4.198 4.198 4.103 0.095 RESID 53 (K): C 178.610 178.610 176.796 1.814 RESID 53 (K): CA 57.516 57.516 58.636 -1.120 RESID 53 (K): CB 32.541 32.541 32.527 0.014 RESID 53 (K): H 9.529 9.529 8.103 1.426 RESID 54 (S): N 113.307 113.307 111.109 2.198 RESID 54 (S): HA 3.820 3.820 4.883 -1.063 RESID 54 (S): C 175.130 175.130 174.272 0.858 RESID 54 (S): CA 58.380 58.380 57.829 0.551 RESID 54 (S): CB 63.740 63.740 63.382 0.358 RESID 54 (S): H 8.475 8.475 8.198 0.277 RESID 55 (T): N 117.143 117.143 120.535 -3.392 RESID 55 (T): HA 3.570 3.570 4.005 -0.435 RESID 55 (T): CA 70.110 70.110 68.264 1.846 RESID 55 (T): CB 66.730 66.730 66.782 -0.052 RESID 55 (T): H 7.345 7.345 8.187 -0.842 RESID 56 (P): HA 4.685 4.685 4.226 0.459 RESID 56 (P): C 177.270 177.270 178.097 -0.827 RESID 56 (P): CA 65.560 65.560 66.053 -0.493 RESID 56 (P): CB 31.554 31.554 31.335 0.218 RESID 57 (L): N 116.602 116.602 117.482 -0.880 RESID 57 (L): HA 4.528 4.528 3.978 0.550 RESID 57 (L): C 176.870 176.870 179.003 -2.133 RESID 57 (L): CA 54.527 54.527 57.787 -3.260 RESID 57 (L): CB 44.870 44.870 41.528 3.342 RESID 57 (L): H 8.410 8.410 8.424 -0.014 RESID 58 (R): N 117.730 117.730 118.038 -0.308 RESID 58 (R): HA 3.816 3.816 4.177 -0.361 RESID 58 (R): C 176.710 176.710 178.768 -2.058 RESID 58 (R): CA 62.480 62.480 59.044 3.436 RESID 58 (R): CB 30.985 30.985 29.880 1.105 RESID 58 (R): H 7.307 7.307 8.133 -0.826 RESID 59 (L): N 119.360 119.360 121.226 -1.866 RESID 59 (L): HA 4.217 4.217 4.142 0.075 RESID 59 (L): C 178.830 178.830 178.221 0.609 RESID 59 (L): CA 58.230 58.230 58.693 -0.463 RESID 59 (L): CB 41.360 41.360 41.944 -0.584 RESID 59 (L): H 8.927 8.927 7.863 1.064 RESID 60 (R): N 117.051 117.051 118.374 -1.323 RESID 60 (R): HA 4.271 4.271 3.985 0.286 RESID 60 (R): C 179.900 179.900 178.792 1.108 RESID 60 (R): CA 59.480 59.480 59.363 0.117 RESID 60 (R): CB 30.650 30.650 29.700 0.950 RESID 60 (R): H 8.298 8.298 7.632 0.666 RESID 61 (L): N 121.560 121.560 120.608 0.952 RESID 61 (L): HA 3.980 3.980 4.015 -0.035 RESID 61 (L): C 180.120 180.120 178.508 1.612 RESID 61 (L): CA 58.330 58.330 58.001 0.329 RESID 61 (L): CB 41.640 41.640 41.015 0.625 RESID 61 (L): H 8.416 8.416 8.294 0.122 RESID 62 (Y): N 123.523 123.523 120.611 2.912 RESID 62 (Y): HA 3.949 3.949 4.084 -0.135 RESID 62 (Y): C 176.620 176.620 177.744 -1.124 RESID 62 (Y): CA 62.940 62.940 62.204 0.736 RESID 62 (Y): CB 38.540 38.540 38.416 0.124 RESID 62 (Y): H 9.475 9.475 8.480 0.995 RESID 63 (D): N 118.115 118.115 117.020 1.095 RESID 63 (D): HA 4.371 4.371 4.193 0.178 RESID 63 (D): C 178.850 178.850 178.807 0.043 RESID 63 (D): CA 57.250 57.250 57.013 0.237 RESID 63 (D): CB 41.830 41.830 41.017 0.813 RESID 63 (D): H 9.316 9.316 8.585 0.731 RESID 64 (N): N 112.269 112.269 115.336 -3.067 RESID 64 (N): HA 4.740 4.740 4.825 -0.085 RESID 64 (N): C 173.600 173.600 174.948 -1.348 RESID 64 (N): CA 54.390 54.390 54.095 0.295 RESID 64 (N): CB 40.582 40.582 41.458 -0.875 RESID 64 (N): H 8.247 8.247 8.315 -0.068 RESID 65 (F): N 117.496 117.496 121.493 -3.997 RESID 65 (F): HA 4.951 4.951 4.783 0.168 RESID 65 (F): C 173.620 173.620 176.284 -2.664 RESID 65 (F): CA 58.411 58.411 60.754 -2.343 RESID 65 (F): CB 41.930 41.930 41.222 0.708 RESID 65 (F): H 7.862 7.862 8.068 -0.206 RESID 66 (V): N 117.620 117.620 121.133 -3.513 RESID 66 (V): HA 2.413 2.413 2.162 0.252 RESID 66 (V): C 176.390 176.390 177.356 -0.966 RESID 66 (V): CA 65.490 65.490 66.122 -0.632 RESID 66 (V): CB 30.340 30.340 31.631 -1.291 RESID 66 (V): H 7.831 7.831 8.688 -0.857 RESID 67 (S): N 110.222 110.222 115.496 -5.274 RESID 67 (S): HA 3.415 3.415 4.066 -0.651 RESID 67 (S): C 174.940 174.940 175.752 -0.812 RESID 67 (S): CA 60.310 60.310 60.697 -0.387 RESID 67 (S): CB 62.740 62.740 62.443 0.297 RESID 67 (S): H 7.379 7.379 7.738 -0.359 RESID 68 (K): N 118.440 118.440 119.460 -1.020 RESID 68 (K): HA 4.138 4.138 4.331 -0.193 RESID 68 (K): C 177.590 177.590 175.739 1.851 RESID 68 (K): CA 56.777 56.777 57.760 -0.983 RESID 68 (K): CB 31.650 31.650 33.187 -1.537 RESID 68 (K): H 7.125 7.125 7.547 -0.422 RESID 69 (F): N 113.589 113.589 114.435 -0.846 RESID 69 (F): HA 4.838 4.838 4.607 0.231 RESID 69 (F): C 175.910 175.910 174.110 1.800 RESID 69 (F): CA 56.180 56.180 55.560 0.620 RESID 69 (F): CB 37.750 37.750 38.062 -0.312 RESID 69 (F): H 7.276 7.276 7.685 -0.409 RESID 70 (Y): N 120.233 120.233 120.834 -0.601 RESID 70 (Y): HA 3.890 3.890 4.476 -0.586 RESID 70 (Y): C 173.710 173.710 176.247 -2.537 RESID 70 (Y): CA 60.020 60.020 58.625 1.395 RESID 70 (Y): CB 37.590 37.590 38.805 -1.215 RESID 70 (Y): H 7.055 7.055 7.489 -0.434 RESID 71 (D): N 115.241 115.241 119.667 -4.426 RESID 71 (D): HA 4.046 4.046 4.578 -0.532 RESID 71 (D): C 176.500 176.500 175.970 0.530 RESID 71 (D): CA 53.490 53.490 56.716 -3.226 RESID 71 (D): CB 39.930 39.930 40.309 -0.379 RESID 71 (D): H 8.193 8.193 9.337 -1.144 RESID 72 (K): N 117.453 117.453 116.984 0.469 RESID 72 (K): HA 3.965 3.965 4.262 -0.297 RESID 72 (K): C 175.720 175.720 176.848 -1.128 RESID 72 (K): CA 54.580 54.580 57.487 -2.907 RESID 72 (K): CB 32.880 32.880 32.533 0.347 RESID 72 (K): H 7.737 7.737 7.908 -0.171 RESID 73 (I): N 112.683 112.683 113.289 -0.606 RESID 73 (I): HA 4.490 4.490 4.635 -0.145 RESID 73 (I): C 174.170 174.170 173.977 0.193 RESID 73 (I): CA 58.390 58.390 58.517 -0.127 RESID 73 (I): CB 40.700 40.700 41.592 -0.892 RESID 73 (I): H 6.776 6.776 7.332 -0.556 RESID 74 (N): N 122.212 122.212 119.419 2.793 RESID 74 (N): HA 4.379 4.379 4.575 -0.196 RESID 74 (N): C 176.870 176.870 176.633 0.237 RESID 74 (N): CA 55.140 55.140 54.261 0.879 RESID 74 (N): CB 39.900 39.900 39.091 0.809 RESID 74 (N): H 8.615 8.615 8.851 -0.236 RESID 75 (Q): N 125.170 125.170 124.805 0.365 RESID 75 (Q): HA 4.178 4.178 3.951 0.227 RESID 75 (Q): C 176.850 176.850 177.786 -0.936 RESID 75 (Q): CA 59.660 59.660 59.193 0.467 RESID 75 (Q): CB 29.240 29.240 28.172 1.067 RESID 75 (Q): H 9.034 9.034 8.854 0.180 RESID 76 (L): N 117.920 117.920 118.497 -0.577 RESID 76 (L): HA 3.965 3.965 3.884 0.081 RESID 76 (L): C 179.680 179.680 178.535 1.145 RESID 76 (L): CA 57.470 57.470 57.069 0.401 RESID 76 (L): CB 40.460 40.460 41.316 -0.855 RESID 76 (L): H 8.090 8.090 8.030 0.061 RESID 77 (S): N 116.225 116.225 115.959 0.266 RESID 77 (S): HA 3.922 3.922 3.721 0.201 RESID 77 (S): C 172.930 172.930 175.939 -3.009 RESID 77 (S): CA 62.290 62.290 61.454 0.836 RESID 77 (S): CB 62.500 62.500 62.968 -0.468 RESID 77 (S): H 7.510 7.510 7.651 -0.141 RESID 78 (V): N 117.910 117.910 119.860 -1.950 RESID 78 (V): HA 3.144 3.144 3.914 -0.770 RESID 78 (V): C 177.380 177.380 177.081 0.299 RESID 78 (V): CA 67.540 67.540 66.151 1.389 RESID 78 (V): CB 31.660 31.660 31.708 -0.048 RESID 78 (V): H 7.315 7.315 7.566 -0.251 RESID 79 (V): N 115.795 115.795 117.314 -1.519 RESID 79 (V): HA 3.296 3.296 3.504 -0.208 RESID 79 (V): C 177.190 177.190 177.179 0.011 RESID 79 (V): CA 67.010 67.010 66.166 0.844 RESID 79 (V): CB 31.760 31.760 30.841 0.919 RESID 79 (V): H 7.571 7.571 7.473 0.098 RESID 80 (K): N 119.090 119.090 120.828 -1.738 RESID 80 (K): HA 3.770 3.770 3.697 0.073 RESID 80 (K): C 180.080 180.080 178.568 1.512 RESID 80 (K): CA 60.410 60.410 59.511 0.899 RESID 80 (K): CB 31.495 31.495 31.769 -0.274 RESID 80 (K): H 7.762 7.762 7.603 0.159 RESID 81 (Y): N 120.664 120.664 117.749 2.915 RESID 81 (Y): HA 3.760 3.760 4.322 -0.562 RESID 81 (Y): C 178.834 178.834 178.317 0.517 RESID 81 (Y): CA 57.120 57.120 59.994 -2.874 RESID 81 (Y): CB 35.720 35.720 37.726 -2.006 RESID 81 (Y): H 8.320 8.320 7.407 0.913 RESID 82 (L): N 122.470 122.470 120.841 1.629 RESID 82 (L): HA 3.246 3.246 4.113 -0.867 RESID 82 (L): C 178.815 178.815 178.687 0.128 RESID 82 (L): CA 57.860 57.860 57.927 -0.067 RESID 82 (L): CB 39.270 39.270 41.538 -2.268 RESID 82 (L): H 7.958 7.958 7.645 0.313 RESID 83 (L): N 119.300 119.300 119.342 -0.042 RESID 83 (L): HA 3.709 3.709 3.752 -0.043 RESID 83 (L): C 177.820 177.820 178.666 -0.846 RESID 83 (L): CA 58.710 58.710 58.554 0.156 RESID 83 (L): CB 39.710 39.710 41.175 -1.465 RESID 83 (L): H 8.892 8.892 8.710 0.182 RESID 84 (A): N 119.895 119.895 120.630 -0.735 RESID 84 (A): HA 4.248 4.248 3.973 0.275 RESID 84 (A): C 180.330 180.330 180.158 0.172 RESID 84 (A): CA 54.730 54.730 55.485 -0.755 RESID 84 (A): CB 18.810 18.810 18.208 0.602 RESID 84 (A): H 8.169 8.169 8.251 -0.082 RESID 85 (S): N 115.940 115.940 115.211 0.729 RESID 85 (S): HA 4.343 4.343 4.242 0.101 RESID 85 (S): C 173.900 173.900 176.696 -2.796 RESID 85 (S): CA 60.480 60.480 62.090 -1.611 RESID 85 (S): CB 63.200 63.200 63.191 0.009 RESID 85 (S): H 7.820 7.820 7.717 0.103 RESID 86 (L): N 118.282 118.282 123.286 -5.004 RESID 86 (L): HA 4.225 4.225 4.209 0.016 RESID 86 (L): C 178.170 178.170 177.804 0.366 RESID 86 (L): CA 54.610 54.610 56.681 -2.071 RESID 86 (L): CB 42.156 42.156 41.915 0.241 RESID 86 (L): H 7.568 7.568 8.476 -0.908 RESID 87 (K): N 121.521 121.521 116.942 4.579 RESID 87 (K): HA 4.028 4.028 4.139 -0.111 RESID 87 (K): C 176.880 176.880 177.681 -0.801 RESID 87 (K): CA 59.176 59.176 58.276 0.900 RESID 87 (K): CB 32.259 32.259 32.310 -0.051 RESID 87 (K): H 7.125 7.125 8.272 -1.147 RESID 88 (D): N 117.605 117.605 118.017 -0.412 RESID 88 (D): HA 4.668 4.668 4.583 0.085 RESID 88 (D): C 175.600 175.600 176.653 -1.053 RESID 88 (D): CA 54.600 54.600 55.585 -0.985 RESID 88 (D): CB 40.867 40.867 41.530 -0.663 RESID 88 (D): H 8.358 8.358 7.800 0.558 RESID 89 (S): N 113.811 113.811 116.369 -2.558 RESID 89 (S): HA 4.237 4.237 4.332 -0.095 RESID 89 (S): C 176.040 176.040 175.880 0.160 RESID 89 (S): CA 58.260 58.260 59.685 -1.425 RESID 89 (S): CB 63.831 63.831 63.796 0.035 RESID 89 (S): H 7.561 7.561 7.823 -0.262 RESID 90 (K): N 125.490 125.490 121.297 4.193 RESID 90 (K): HA 4.105 4.105 4.244 -0.139 RESID 90 (K): C 175.110 175.110 175.778 -0.668 RESID 90 (K): CA 55.080 55.080 57.239 -2.159 RESID 90 (K): CB 32.142 32.142 31.354 0.788 RESID 90 (K): H 8.723 8.723 8.648 0.075 RESID 91 (D): N 120.393 120.393 118.200 2.193 RESID 91 (D): HA 4.651 4.651 4.582 0.069 RESID 91 (D): C 176.100 176.100 174.674 1.426 RESID 91 (D): CA 52.200 52.200 53.743 -1.543 RESID 91 (D): CB 40.700 40.700 42.630 -1.930 RESID 91 (D): H 7.924 7.924 7.471 0.453 RESID 92 (F): N 122.620 122.620 116.803 5.817 RESID 92 (F): HA 4.364 4.364 5.064 -0.700 RESID 92 (F): CA 60.200 60.200 57.005 3.195 RESID 92 (F): CB 39.800 39.800 40.588 -0.788 RESID 92 (F): H 7.823 7.823 7.901 -0.078 RESID 93 (D): N 117.970 117.970 123.126 -5.156 RESID 93 (D): HA 4.471 4.471 4.265 0.206 RESID 93 (D): C 179.160 179.160 177.918 1.242 RESID 93 (D): CA 57.860 57.860 57.814 0.046 RESID 93 (D): CB 40.310 40.310 40.949 -0.639 RESID 93 (D): H 8.309 8.309 8.320 -0.011 RESID 94 (E): N 123.150 123.150 120.288 2.862 RESID 94 (E): HA 4.136 4.136 4.047 0.089 RESID 94 (E): C 178.700 178.700 178.747 -0.047 RESID 94 (E): CA 59.340 59.340 59.587 -0.248 RESID 94 (E): CB 29.860 29.860 29.346 0.514 RESID 94 (E): H 7.884 7.884 8.918 -1.034 RESID 95 (S): N 115.910 115.910 116.318 -0.408 RESID 95 (S): HA 4.326 4.326 4.168 0.158 RESID 95 (S): C 175.360 175.360 176.740 -1.380 RESID 95 (S): CA 62.500 62.500 61.534 0.966 RESID 95 (S): CB 62.230 62.230 62.947 -0.717 RESID 95 (S): H 8.181 8.181 8.066 0.115 RESID 96 (L): N 119.630 119.630 123.429 -3.799 RESID 96 (L): HA 3.900 3.900 4.025 -0.125 RESID 96 (L): C 178.170 178.170 178.395 -0.225 RESID 96 (L): CA 58.330 58.330 58.111 0.219 RESID 96 (L): CB 41.550 41.550 41.594 -0.044 RESID 96 (L): H 8.238 8.238 8.122 0.116 RESID 97 (K): N 120.131 120.131 118.522 1.609 RESID 97 (K): HA 4.063 4.063 3.975 0.088 RESID 97 (K): C 178.800 178.800 179.252 -0.452 RESID 97 (K): CA 59.460 59.460 60.300 -0.840 RESID 97 (K): CB 31.660 31.660 32.450 -0.790 RESID 97 (K): H 7.585 7.585 8.033 -0.448 RESID 98 (Y): N 117.727 117.727 119.506 -1.779 RESID 98 (Y): HA 4.060 4.060 4.244 -0.184 RESID 98 (Y): C 179.900 179.900 178.475 1.425 RESID 98 (Y): CA 63.130 63.130 61.362 1.768 RESID 98 (Y): CB 39.240 39.240 38.420 0.820 RESID 98 (Y): H 8.034 8.034 8.714 -0.680 RESID 99 (L): N 120.667 120.667 118.824 1.843 RESID 99 (L): HA 3.908 3.908 4.152 -0.244 RESID 99 (L): C 177.440 177.440 179.187 -1.747 RESID 99 (L): CA 58.560 58.560 56.671 1.889 RESID 99 (L): CB 42.040 42.040 40.730 1.310 RESID 99 (L): H 8.224 8.224 8.561 -0.337 RESID 100 (D): N 119.480 119.480 122.133 -2.653 RESID 100 (D): HA 4.330 4.330 4.313 0.017 RESID 100 (D): C 179.770 179.770 177.769 2.001 RESID 100 (D): CA 57.530 57.530 58.151 -0.621 RESID 100 (D): CB 40.844 40.844 40.973 -0.129 RESID 100 (D): H 8.606 8.606 8.452 0.154 RESID 101 (D): N 120.060 120.060 120.184 -0.124 RESID 101 (D): HA 4.365 4.365 4.385 -0.020 RESID 101 (D): C 178.410 178.410 178.348 0.062 RESID 101 (D): CA 57.020 57.020 57.105 -0.084 RESID 101 (D): CB 40.340 40.340 41.036 -0.696 RESID 101 (D): H 8.459 8.459 8.060 0.399 RESID 102 (L): N 121.600 121.600 121.164 0.436 RESID 102 (L): HA 3.897 3.897 4.191 -0.294 RESID 102 (L): C 178.890 178.890 178.251 0.639 RESID 102 (L): CA 57.238 57.238 57.045 0.193 RESID 102 (L): CB 39.830 39.830 41.646 -1.816 RESID 102 (L): H 7.698 7.698 8.033 -0.335 RESID 103 (K): N 119.150 119.150 120.010 -0.860 RESID 103 (K): HA 3.601 3.601 4.028 -0.427 RESID 103 (K): C 177.630 177.630 178.538 -0.908 RESID 103 (K): CA 60.630 60.630 59.913 0.716 RESID 103 (K): CB 32.340 32.340 32.347 -0.007 RESID 103 (K): H 8.128 8.128 8.409 -0.281 RESID 104 (A): N 119.949 119.949 121.703 -1.754 RESID 104 (A): HA 4.211 4.211 4.047 0.164 RESID 104 (A): C 179.710 179.710 179.906 -0.196 RESID 104 (A): CA 55.120 55.120 54.983 0.137 RESID 104 (A): CB 17.844 17.844 18.226 -0.382 RESID 104 (A): H 8.119 8.119 7.963 0.156 RESID 105 (Q): N 119.420 119.420 118.751 0.669 RESID 105 (Q): HA 4.079 4.079 3.914 0.165 RESID 105 (Q): C 179.850 179.850 178.564 1.286 RESID 105 (Q): CA 58.910 58.910 59.004 -0.094 RESID 105 (Q): CB 27.850 27.850 28.482 -0.632 RESID 105 (Q): H 8.023 8.023 7.893 0.130 RESID 106 (F): N 119.920 119.920 119.030 0.890 RESID 106 (F): HA 4.340 4.340 4.333 0.007 RESID 106 (F): C 178.010 178.010 178.102 -0.092 RESID 106 (F): CA 57.330 57.330 61.211 -3.881 RESID 106 (F): CB 37.200 37.200 38.710 -1.510 RESID 106 (F): H 8.541 8.541 7.817 0.724 RESID 107 (Q): N 118.943 118.943 119.161 -0.218 RESID 107 (Q): HA 4.094 4.094 4.080 0.014 RESID 107 (Q): C 179.370 179.370 178.502 0.868 RESID 107 (Q): CA 59.270 59.270 59.199 0.071 RESID 107 (Q): CB 28.490 28.490 28.637 -0.148 RESID 107 (Q): H 8.753 8.753 8.702 0.051 RESID 108 (E): N 121.230 121.230 118.974 2.256 RESID 108 (E): HA 4.141 4.141 4.188 -0.047 RESID 108 (E): C 179.460 179.460 179.358 0.102 RESID 108 (E): CA 59.100 59.100 58.498 0.602 RESID 108 (E): CB 29.220 29.220 29.718 -0.499 RESID 108 (E): H 8.183 8.183 7.992 0.191 RESID 109 (L): N 120.196 120.196 120.935 -0.739 RESID 109 (L): HA 4.087 4.087 4.040 0.047 RESID 109 (L): C 179.600 179.600 178.564 1.036 RESID 109 (L): CA 58.010 58.010 57.497 0.513 RESID 109 (L): CB 41.660 41.660 41.541 0.119 RESID 109 (L): H 7.988 7.988 8.041 -0.053 RESID 110 (D): N 119.355 119.355 120.472 -1.117 RESID 110 (D): HA 4.594 4.594 4.324 0.270 RESID 110 (D): C 178.110 178.110 178.177 -0.067 RESID 110 (D): CA 56.360 56.360 57.574 -1.214 RESID 110 (D): CB 40.220 40.220 40.670 -0.451 RESID 110 (D): H 7.962 7.962 8.650 -0.688 RESID 111 (S): N 115.990 115.990 113.118 2.872 RESID 111 (S): HA 4.345 4.345 4.200 0.145 RESID 111 (S): C 175.640 175.640 175.317 0.323 RESID 111 (S): CA 60.490 60.490 60.528 -0.038 RESID 111 (S): CB 63.225 63.225 63.232 -0.007 RESID 111 (S): H 8.067 8.067 7.776 0.291 RESID 112 (K): N 120.764 120.764 120.456 0.308 RESID 112 (K): HA 4.314 4.314 4.325 -0.011 RESID 112 (K): C 176.940 176.940 177.199 -0.259 RESID 112 (K): CA 56.927 56.927 57.642 -0.715 RESID 112 (K): CB 32.559 32.559 33.753 -1.194 RESID 112 (K): H 7.734 7.734 7.916 -0.182 RESID 113 (K): N 119.910 119.910 116.866 3.044 RESID 113 (K): HA 4.247 4.247 4.146 0.101 RESID 113 (K): C 176.870 176.870 176.388 0.482 RESID 113 (K): CA 57.011 57.011 57.952 -0.941 RESID 113 (K): CB 32.518 32.518 33.337 -0.819 RESID 113 (K): H 7.836 7.836 8.127 -0.291 RESID 114 (Q): N 120.303 120.303 118.237 2.066 RESID 114 (Q): HA 4.289 4.289 4.491 -0.202 RESID 114 (Q): CA 56.330 56.330 54.083 2.247 RESID 114 (Q): CB 29.180 29.180 29.591 -0.411 RESID 114 (Q): H 8.333 8.333 7.899 0.434 RESID 115 (R): N 121.335 121.335 121.152 0.183 RESID 115 (R): HA 4.306 4.306 4.126 0.180 RESID 115 (R): CA 56.610 56.610 57.131 -0.521 RESID 115 (R): CB 30.640 30.640 30.674 -0.034 RESID 115 (R): H 8.347 8.347 7.838 0.509 RESID 116 (N): HA 4.785 4.785 4.455 0.330 RESID 116 (N): C 175.130 175.130 174.918 0.212 RESID 116 (N): CA 53.100 53.100 55.321 -2.221 RESID 116 (N): CB 39.090 39.090 38.808 0.282 RESID 117 (N): N 118.260 118.260 115.909 2.351 RESID 117 (N): HA 4.711 4.711 4.724 -0.013 RESID 117 (N): C 175.610 175.610 174.739 0.871 RESID 117 (N): CA 53.230 53.230 52.906 0.324 RESID 117 (N): CB 38.729 38.729 39.447 -0.718 RESID 117 (N): H 8.428 8.428 7.823 0.605 RESID 118 (G): N 109.052 109.052 112.294 -3.242 RESID 118 (G): C 174.210 174.210 173.757 0.453 RESID 118 (G): CA 45.415 45.415 44.869 0.546 RESID 118 (G): H 8.486 8.486 8.680 -0.194 RESID 119 (S): N 115.711 115.711 115.359 0.352 RESID 119 (S): HA 4.450 4.450 4.803 -0.353 RESID 119 (S): C 174.290 174.290 173.552 0.738 RESID 119 (S): CA 58.450 58.450 57.673 0.777 RESID 119 (S): CB 63.940 63.940 66.322 -2.382 RESID 119 (S): H 8.027 8.027 7.980 0.047 RESID 120 (K): N 122.990 122.990 119.705 3.285 RESID 120 (K): HA 4.313 4.313 4.574 -0.261 RESID 120 (K): CA 56.070 56.070 55.424 0.646 RESID 120 (K): CB 32.780 32.780 33.314 -0.534 RESID 120 (K): H 8.446 8.446 8.530 -0.084 RESID 121 (D): N 121.190 121.190 121.595 -0.405 RESID 121 (D): HA 4.594 4.594 4.382 0.212 RESID 121 (D): CA 54.800 54.800 54.216 0.584 RESID 121 (D): CB 41.770 41.770 42.263 -0.493 RESID 121 (D): H 8.194 8.194 7.782 0.412 RESID 122 (H): HA 4.839 4.839 4.611 0.228 RESID 122 (H): C 175.170 175.170 175.962 -0.792 RESID 122 (H): CA 56.490 56.490 56.520 -0.030 RESID 122 (H): CB 28.010 28.010 30.051 -2.041 RESID 123 (G): N 109.174 109.174 108.599 0.575 RESID 123 (G): C 175.700 175.700 174.194 1.506 RESID 123 (G): CA 47.260 47.260 45.715 1.545 RESID 123 (G): H 8.617 8.617 8.634 -0.017 RESID 124 (D): N 120.900 120.900 120.344 0.556 RESID 124 (D): HA 4.435 4.435 4.458 -0.023 RESID 124 (D): C 176.890 176.890 175.385 1.505 RESID 124 (D): CA 56.900 56.900 54.624 2.276 RESID 124 (D): CB 40.170 40.170 39.387 0.783 RESID 124 (D): H 8.704 8.704 8.259 0.445 RESID 125 (G): N 109.476 109.476 109.987 -0.511 RESID 125 (G): C 174.840 174.840 175.086 -0.246 RESID 125 (G): CA 47.150 47.150 45.758 1.392 RESID 125 (G): H 8.436 8.436 8.166 0.270 RESID 126 (I): N 121.826 121.826 121.739 0.087 RESID 126 (I): HA 3.657 3.657 3.760 -0.103 RESID 126 (I): C 179.600 179.600 176.664 2.936 RESID 126 (I): CA 66.200 66.200 64.169 2.031 RESID 126 (I): CB 38.080 38.080 37.490 0.590 RESID 126 (I): H 8.469 8.469 7.231 1.238 RESID 127 (L): N 119.710 119.710 120.771 -1.061 RESID 127 (L): HA 4.228 4.228 4.078 0.150 RESID 127 (L): C 180.380 180.380 179.014 1.366 RESID 127 (L): CA 58.290 58.290 57.780 0.510 RESID 127 (L): CB 41.900 41.900 40.212 1.688 RESID 127 (L): H 7.955 7.955 8.068 -0.113 RESID 128 (L): N 119.500 119.500 120.802 -1.302 RESID 128 (L): HA 4.222 4.222 3.979 0.243 RESID 128 (L): C 176.100 176.100 178.754 -2.654 RESID 128 (L): CA 57.840 57.840 58.012 -0.172 RESID 128 (L): CB 42.300 42.300 41.953 0.347 RESID 128 (L): H 7.482 7.482 7.672 -0.190 RESID 129 (I): N 121.176 121.176 119.623 1.553 RESID 129 (I): HA 3.440 3.440 3.482 -0.042 RESID 129 (I): C 177.590 177.590 177.694 -0.104 RESID 129 (I): CA 66.530 66.530 65.857 0.673 RESID 129 (I): CB 38.090 38.090 37.529 0.562 RESID 129 (I): H 8.238 8.238 7.990 0.248 RESID 130 (D): N 120.580 120.580 120.340 0.240 RESID 130 (D): HA 4.561 4.561 4.314 0.247 RESID 130 (D): C 180.380 180.380 178.387 1.993 RESID 130 (D): CA 58.010 58.010 57.867 0.143 RESID 130 (D): CB 39.800 39.800 40.779 -0.979 RESID 130 (D): H 9.175 9.175 8.641 0.534 RESID 131 (S): N 117.055 117.055 116.067 0.988 RESID 131 (S): HA 4.350 4.350 4.143 0.207 RESID 131 (S): CA 61.610 61.610 62.173 -0.563 RESID 131 (S): CB 62.670 62.670 63.071 -0.401 RESID 131 (S): H 8.147 8.147 7.751 0.396 RESID 132 (E): N 125.100 125.100 122.518 2.582 RESID 132 (E): HA 4.076 4.076 4.129 -0.053 RESID 132 (E): C 178.170 178.170 179.038 -0.868 RESID 132 (E): CA 58.250 58.250 59.066 -0.816 RESID 132 (E): CB 29.240 29.240 29.431 -0.191 RESID 132 (E): H 7.992 7.992 8.303 -0.311 RESID 133 (I): N 126.599 126.599 117.293 9.306 RESID 133 (I): HA 3.418 3.418 3.820 -0.402 RESID 133 (I): C 177.100 177.100 177.673 -0.573 RESID 133 (I): CA 66.950 66.950 64.706 2.244 RESID 133 (I): CB 38.390 38.390 37.601 0.789 RESID 133 (I): H 9.336 9.336 8.437 0.899 RESID 134 (A): N 120.800 120.800 123.857 -3.057 RESID 134 (A): HA 4.192 4.192 4.026 0.166 RESID 134 (A): C 180.640 180.640 179.355 1.285 RESID 134 (A): CA 55.400 55.400 55.366 0.034 RESID 134 (A): CB 17.460 17.460 17.937 -0.477 RESID 134 (A): H 7.846 7.846 8.463 -0.617 RESID 135 (R): N 118.650 118.650 118.897 -0.247 RESID 135 (R): HA 3.970 3.970 4.111 -0.141 RESID 135 (R): C 178.830 178.830 178.753 0.077 RESID 135 (R): CA 59.460 59.460 58.626 0.834 RESID 135 (R): CB 31.040 31.040 29.538 1.502 RESID 135 (R): H 7.906 7.906 8.423 -0.517 RESID 136 (T): N 117.218 117.218 116.152 1.066 RESID 136 (T): HA 3.688 3.688 3.987 -0.299 RESID 136 (T): C 176.190 176.190 175.978 0.212 RESID 136 (T): CA 67.480 67.480 67.069 0.411 RESID 136 (T): CB 67.920 67.920 68.743 -0.823 RESID 136 (T): H 8.228 8.228 8.233 -0.005 RESID 137 (Y): N 121.070 121.070 121.665 -0.595 RESID 137 (Y): HA 4.060 4.060 4.342 -0.282 RESID 137 (Y): C 178.380 178.380 178.095 0.285 RESID 137 (Y): CA 62.860 62.860 61.387 1.473 RESID 137 (Y): CB 37.870 37.870 38.824 -0.954 RESID 137 (Y): H 8.485 8.485 8.196 0.289 RESID 138 (L): N 119.140 119.140 121.861 -2.721 RESID 138 (L): HA 4.030 4.030 4.166 -0.136 RESID 138 (L): CA 57.520 57.520 57.650 -0.130 RESID 138 (L): CB 41.950 41.950 41.697 0.253 RESID 138 (L): H 7.524 7.524 8.563 -1.039 RESID 139 (L): N 119.980 119.980 117.658 2.322 RESID 139 (L): HA 3.967 3.967 3.978 -0.011 RESID 139 (L): CA 57.310 57.310 56.468 0.842 RESID 139 (L): CB 41.490 41.490 40.346 1.144 RESID 139 (L): H 7.608 7.608 8.019 -0.411 RESID 140 (K): N 118.940 118.940 118.309 0.631 RESID 140 (K): HA 3.691 3.691 4.376 -0.685 RESID 140 (K): CA 58.660 58.660 56.639 2.021 RESID 140 (K): CB 32.590 32.590 32.651 -0.061 RESID 140 (K): H 7.858 7.858 7.674 0.184 RESID 141 (N): N 116.896 116.896 118.747 -1.851 RESID 141 (N): HA 4.551 4.551 4.565 -0.014 RESID 141 (N): CA 54.600 54.600 54.252 0.348 RESID 141 (N): CB 38.550 38.550 39.201 -0.651 RESID 141 (N): H 8.011 8.011 7.748 0.263 RESID 142 (D): N 120.270 120.270 120.328 -0.058 RESID 142 (D): HA 4.562 4.562 4.751 -0.189 RESID 142 (D): CA 55.800 55.800 53.337 2.462 RESID 142 (D): CB 40.920 40.920 42.400 -1.480 RESID 142 (D): H 8.012 8.012 8.424 -0.412 RESID 143 (L): N 120.828 120.828 122.056 -1.228 RESID 143 (L): HA 4.290 4.290 4.590 -0.300 RESID 143 (L): CA 56.490 56.490 54.505 1.986 RESID 143 (L): CB 42.370 42.370 45.064 -2.694 RESID 143 (L): H 7.844 7.844 8.088 -0.244 RESID 144 (V): N 119.340 119.340 118.592 0.748 RESID 144 (V): HA 3.958 3.958 3.866 0.092 RESID 144 (V): CA 63.680 63.680 63.193 0.487 RESID 144 (V): CB 32.170 32.170 30.483 1.687 RESID 144 (V): H 7.870 7.870 8.454 -0.584 RESID 145 (K): N 119.706 119.706 117.208 2.498 RESID 145 (K): HA 4.219 4.219 4.029 0.190 RESID 145 (K): CA 57.090 57.090 57.776 -0.686 RESID 145 (K): CB 33.040 33.040 32.832 0.208 RESID 145 (K): H 8.029 8.029 8.434 -0.405 RESID 146 (A): N 123.501 123.501 120.314 3.187 RESID 146 (A): HA 4.238 4.238 4.942 -0.704 RESID 146 (A): CA 53.170 53.170 50.554 2.616 RESID 146 (A): CB 18.860 18.860 21.959 -3.099 RESID 146 (A): H 8.113 8.113 7.536 0.577 RESID 147 (R): N 119.440 119.440 118.720 0.720 RESID 147 (R): CA 56.950 56.950 57.338 -0.388 RESID 147 (R): CB 31.590 31.590 30.526 1.064 RESID 147 (R): H 8.148 8.148 8.991 -0.843 RESID 148 (D): N 120.550 120.550 114.005 6.545 RESID 148 (D): HA 4.560 4.560 4.651 -0.091 RESID 148 (D): CA 54.780 54.780 53.214 1.566 RESID 148 (D): CB 40.880 40.880 42.256 -1.376 RESID 148 (D): H 8.241 8.241 7.590 0.651 RESID 149 (L): N 121.270 121.270 122.928 -1.658 RESID 149 (L): HA 4.234 4.234 4.125 0.109 RESID 149 (L): CA 55.280 55.280 58.126 -2.846 RESID 149 (L): CB 42.004 42.004 41.943 0.061 RESID 149 (L): H 7.975 7.975 8.607 -0.632 RESID 150 (L): N 119.970 119.970 118.616 1.354 RESID 150 (L): CA 55.500 55.500 57.638 -2.138 RESID 150 (L): CB 42.430 42.430 41.711 0.719 RESID 150 (L): H 7.882 7.882 8.669 -0.787 RESID 151 (D): N 120.490 120.490 117.578 2.912 RESID 151 (D): HA 4.221 4.221 4.509 -0.288 RESID 151 (D): CA 55.020 55.020 56.307 -1.287 RESID 151 (D): CB 41.400 41.400 41.523 -0.123 RESID 151 (D): H 8.125 8.125 7.754 0.371 RESID 152 (D): N 120.280 120.280 119.435 0.845 RESID 152 (D): HA 4.563 4.563 4.461 0.102 RESID 152 (D): CA 54.500 54.500 57.137 -2.637 RESID 152 (D): CB 41.050 41.050 41.464 -0.414 RESID 152 (D): H 8.178 8.178 7.919 0.259 RESID 153 (L): N 121.736 121.736 117.780 3.956 RESID 153 (L): HA 4.241 4.241 4.469 -0.228 RESID 153 (L): CA 56.050 56.050 57.574 -1.524 RESID 153 (L): CB 42.040 42.040 41.064 0.976 RESID 153 (L): H 8.126 8.126 7.957 0.169 RESID 155 (K): N 120.974 120.974 118.026 2.948 RESID 155 (K): HA 4.309 4.309 4.459 -0.150 RESID 155 (K): CA 56.100 56.100 56.153 -0.053 RESID 155 (K): CB 32.930 32.930 34.359 -1.429 RESID 155 (K): H 7.969 7.969 7.925 0.044 RESID 156 (T): N 114.520 114.520 115.542 -1.022 RESID 156 (T): HA 4.290 4.290 4.234 0.056 RESID 156 (T): CA 62.300 62.300 62.950 -0.650 RESID 156 (T): CB 69.670 69.670 69.237 0.433 RESID 156 (T): H 8.076 8.076 7.573 0.503 RESID 157 (L): N 120.050 120.050 119.632 0.418 RESID 157 (L): HA 4.181 4.181 4.305 -0.124 RESID 157 (L): CA 56.820 56.820 55.445 1.375 RESID 157 (L): CB 43.300 43.300 42.382 0.918 RESID 157 (L): H 8.304 8.304 8.032 0.272 RESID 158 (D): N 124.410 124.410 119.631 4.779 RESID 158 (D): HA 4.511 4.511 4.691 -0.180 RESID 158 (D): CA 54.680 54.680 52.941 1.739 RESID 158 (D): CB 40.695 40.695 42.617 -1.922 RESID 158 (D): H 7.975 7.975 8.260 -0.285 RESID 159 (K): N 128.070 128.070 121.202 6.868 RESID 159 (K): HA 4.317 4.317 4.142 0.175 RESID 159 (K): CA 56.140 56.140 56.730 -0.590 RESID 159 (K): CB 32.780 32.780 32.441 0.338 RESID 159 (K): H 7.965 7.965 8.267 -0.302 N HA C CA CB H RESID 3 (N): -4.771 0.477 1.185 0.995 -0.323 0.334 RESID 4 (N): -5.936 0.361 -0.992 -2.193 0.105 0.207 RESID 5 (H): 0.033 0.267 -1.219 -2.374 -0.213 0.008 RESID 6 (E): 2.352 0.032 -1.111 -0.307 0.410 0.685 RESID 7 (I): -1.238 0.053 -1.203 -1.528 0.140 0.249 RESID 8 (D): -0.363 -0.101 0.481 -0.501 -0.228 -0.364 RESID 9 (T): -0.434 0.013 0.213 -0.600 0.127 0.193 RESID 10 (I): 1.078 0.192 2.519 -2.163 0.336 -0.078 RESID 11 (L): -2.445 0.228 -0.215 -0.192 0.822 -0.049 RESID 12 (S): -0.716 -0.146 0.307 -0.603 -0.558 -0.075 RESID 13 (T): -2.979 0.045 0.091 -0.633 0.297 -0.161 RESID 14 (L): -1.633 0.605 -0.908 -0.520 0.845 -0.945 RESID 15 (R): 2.434 -1.592 -0.650 -0.043 -0.360 0.358 RESID 16 (M): -2.913 -0.139 0.043 -0.691 -0.725 -0.798 RESID 17 (E): 0.725 -0.002 -0.621 -0.674 1.291 -0.987 RESID 18 (A): 1.118 0.204 -0.407 -0.614 1.539 -0.220 RESID 19 (D): 0.465 -0.014 ----- 0.838 1.011 0.775 RESID 20 (P): ----- -0.756 0.580 0.070 0.161 ----- RESID 21 (S): -1.396 -0.036 0.358 0.111 -0.272 0.039 RESID 22 (L): -0.184 0.373 0.657 -1.221 1.211 0.661 RESID 23 (H): 2.432 0.216 ----- -0.304 1.369 0.452 RESID 24 (P): ----- 0.140 0.737 0.001 0.111 ----- RESID 25 (L): -3.068 -0.402 -1.693 -0.588 0.124 -0.551 RESID 26 (F): -3.807 -0.935 0.200 1.098 0.265 -0.236 RESID 27 (E): -0.992 -0.082 -0.251 -0.019 0.484 -1.433 RESID 28 (Q): -0.189 -0.757 -1.230 -0.316 -2.166 -0.816 RESID 29 (F): -4.344 0.279 0.112 -5.318 -1.621 -0.243 RESID 30 (E): -4.622 -0.239 -0.946 -0.645 0.518 -1.407 RESID 31 (K): -0.950 -0.017 -0.318 0.025 0.938 -0.066 RESID 32 (F): -3.992 0.291 0.184 -2.945 -0.222 0.310 RESID 33 (Y): -2.266 -0.246 0.151 -0.145 0.051 -0.449 RESID 34 (E): 1.433 -0.155 0.247 0.700 -0.599 -0.366 RESID 35 (E): -2.658 -0.018 -1.238 -0.180 0.551 -0.023 RESID 36 (K): -1.133 -0.767 0.172 -0.927 2.716 -0.192 RESID 37 (L): 0.081 -0.013 0.313 -1.013 -0.894 -0.566 RESID 38 (W): -0.748 0.399 0.787 -0.568 1.687 -0.324 RESID 39 (F): 3.377 0.068 0.868 -0.041 0.024 1.178 RESID 40 (Q): 3.307 -0.118 0.344 1.366 -1.971 0.520 RESID 41 (L): -1.577 0.228 -0.117 0.053 -0.272 0.061 RESID 42 (S): -0.510 0.089 -0.897 -0.980 -0.201 0.149 RESID 43 (E): 1.809 0.123 -1.537 0.486 0.483 -0.211 RESID 44 (S): 1.329 0.067 -0.159 1.483 0.060 -0.026 RESID 45 (L): 0.526 -0.174 0.437 0.603 -1.270 0.167 RESID 46 (T): 2.320 -0.036 -1.291 0.235 0.623 0.556 RESID 47 (K): -2.052 -0.004 0.533 0.446 0.018 -0.815 RESID 48 (F): -0.540 -0.338 0.670 4.222 0.850 0.291 RESID 49 (F): -2.197 -0.136 -2.127 2.637 -0.475 0.892 RESID 50 (D): -3.011 0.442 0.525 -0.796 0.186 -0.147 RESID 51 (D): 4.894 -0.272 4.037 1.353 -1.582 -0.508 RESID 52 (A): 9.478 -0.736 1.243 3.425 -0.872 0.680 RESID 53 (K): -5.137 0.095 1.814 -1.120 0.014 1.426 RESID 54 (S): 2.198 -1.063 0.858 0.551 0.358 0.277 RESID 55 (T): -3.392 -0.435 ----- 1.846 -0.052 -0.842 RESID 56 (P): ----- 0.459 -0.827 -0.493 0.218 ----- RESID 57 (L): -0.880 0.550 -2.133 -3.260 3.342 -0.014 RESID 58 (R): -0.308 -0.361 -2.058 3.436 1.105 -0.826 RESID 59 (L): -1.866 0.075 0.609 -0.463 -0.584 1.064 RESID 60 (R): -1.323 0.286 1.108 0.117 0.950 0.666 RESID 61 (L): 0.952 -0.035 1.612 0.329 0.625 0.122 RESID 62 (Y): 2.912 -0.135 -1.124 0.736 0.124 0.995 RESID 63 (D): 1.095 0.178 0.043 0.237 0.813 0.731 RESID 64 (N): -3.067 -0.085 -1.348 0.295 -0.875 -0.068 RESID 65 (F): -3.997 0.168 -2.664 -2.343 0.708 -0.206 RESID 66 (V): -3.513 0.252 -0.966 -0.632 -1.291 -0.857 RESID 67 (S): -5.274 -0.651 -0.812 -0.387 0.297 -0.359 RESID 68 (K): -1.020 -0.193 1.851 -0.983 -1.537 -0.422 RESID 69 (F): -0.846 0.231 1.800 0.620 -0.312 -0.409 RESID 70 (Y): -0.601 -0.586 -2.537 1.395 -1.215 -0.434 RESID 71 (D): -4.426 -0.532 0.530 -3.226 -0.379 -1.144 RESID 72 (K): 0.469 -0.297 -1.128 -2.907 0.347 -0.171 RESID 73 (I): -0.606 -0.145 0.193 -0.127 -0.892 -0.556 RESID 74 (N): 2.793 -0.196 0.237 0.879 0.809 -0.236 RESID 75 (Q): 0.365 0.227 -0.936 0.467 1.067 0.180 RESID 76 (L): -0.577 0.081 1.145 0.401 -0.855 0.061 RESID 77 (S): 0.266 0.201 -3.009 0.836 -0.468 -0.141 RESID 78 (V): -1.950 -0.770 0.299 1.389 -0.048 -0.251 RESID 79 (V): -1.519 -0.208 0.011 0.844 0.919 0.098 RESID 80 (K): -1.738 0.073 1.512 0.899 -0.274 0.159 RESID 81 (Y): 2.915 -0.562 0.517 -2.874 -2.006 0.913 RESID 82 (L): 1.629 -0.867 0.128 -0.067 -2.268 0.313 RESID 83 (L): -0.042 -0.043 -0.846 0.156 -1.465 0.182 RESID 84 (A): -0.735 0.275 0.172 -0.755 0.602 -0.082 RESID 85 (S): 0.729 0.101 -2.796 -1.611 0.009 0.103 RESID 86 (L): -5.004 0.016 0.366 -2.071 0.241 -0.908 RESID 87 (K): 4.579 -0.111 -0.801 0.900 -0.051 -1.147 RESID 88 (D): -0.412 0.085 -1.053 -0.985 -0.663 0.558 RESID 89 (S): -2.558 -0.095 0.160 -1.425 0.035 -0.262 RESID 90 (K): 4.193 -0.139 -0.668 -2.159 0.788 0.075 RESID 91 (D): 2.193 0.069 1.426 -1.543 -1.930 0.453 RESID 92 (F): 5.817 -0.700 ----- 3.195 -0.788 -0.078 RESID 93 (D): -5.156 0.206 1.242 0.046 -0.639 -0.011 RESID 94 (E): 2.862 0.089 -0.047 -0.248 0.514 -1.034 RESID 95 (S): -0.408 0.158 -1.380 0.966 -0.717 0.115 RESID 96 (L): -3.799 -0.125 -0.225 0.219 -0.044 0.116 RESID 97 (K): 1.609 0.088 -0.452 -0.840 -0.790 -0.448 RESID 98 (Y): -1.779 -0.184 1.425 1.768 0.820 -0.680 RESID 99 (L): 1.843 -0.244 -1.747 1.889 1.310 -0.337 RESID 100 (D): -2.653 0.017 2.001 -0.621 -0.129 0.154 RESID 101 (D): -0.124 -0.020 0.062 -0.084 -0.696 0.399 RESID 102 (L): 0.436 -0.294 0.639 0.193 -1.816 -0.335 RESID 103 (K): -0.860 -0.427 -0.908 0.716 -0.007 -0.281 RESID 104 (A): -1.754 0.164 -0.196 0.137 -0.382 0.156 RESID 105 (Q): 0.669 0.165 1.286 -0.094 -0.632 0.130 RESID 106 (F): 0.890 0.007 -0.092 -3.881 -1.510 0.724 RESID 107 (Q): -0.218 0.014 0.868 0.071 -0.148 0.051 RESID 108 (E): 2.256 -0.047 0.102 0.602 -0.499 0.191 RESID 109 (L): -0.739 0.047 1.036 0.513 0.119 -0.053 RESID 110 (D): -1.117 0.270 -0.067 -1.214 -0.451 -0.688 RESID 111 (S): 2.872 0.145 0.323 -0.038 -0.007 0.291 RESID 112 (K): 0.308 -0.011 -0.259 -0.715 -1.194 -0.182 RESID 113 (K): 3.044 0.101 0.482 -0.941 -0.819 -0.291 RESID 114 (Q): 2.066 -0.202 ----- 2.247 -0.411 0.434 RESID 115 (R): 0.183 0.180 ----- -0.521 -0.034 0.509 RESID 116 (N): ----- 0.330 0.212 -2.221 0.282 ----- RESID 117 (N): 2.351 -0.013 0.871 0.324 -0.718 0.605 RESID 118 (G): -3.242 ----- 0.453 0.546 ----- -0.194 RESID 119 (S): 0.352 -0.353 0.738 0.777 -2.382 0.047 RESID 120 (K): 3.285 -0.261 ----- 0.646 -0.534 -0.084 RESID 121 (D): -0.405 0.212 ----- 0.584 -0.493 0.412 RESID 122 (H): ----- 0.228 -0.792 -0.030 -2.041 ----- RESID 123 (G): 0.575 ----- 1.506 1.545 ----- -0.017 RESID 124 (D): 0.556 -0.023 1.505 2.276 0.783 0.445 RESID 125 (G): -0.511 ----- -0.246 1.392 ----- 0.270 RESID 126 (I): 0.087 -0.103 2.936 2.031 0.590 1.238 RESID 127 (L): -1.061 0.150 1.366 0.510 1.688 -0.113 RESID 128 (L): -1.302 0.243 -2.654 -0.172 0.347 -0.190 RESID 129 (I): 1.553 -0.042 -0.104 0.673 0.562 0.248 RESID 130 (D): 0.240 0.247 1.993 0.143 -0.979 0.534 RESID 131 (S): 0.988 0.207 ----- -0.563 -0.401 0.396 RESID 132 (E): 2.582 -0.053 -0.868 -0.816 -0.191 -0.311 RESID 133 (I): 9.306 -0.402 -0.573 2.244 0.789 0.899 RESID 134 (A): -3.057 0.166 1.285 0.034 -0.477 -0.617 RESID 135 (R): -0.247 -0.141 0.077 0.834 1.502 -0.517 RESID 136 (T): 1.066 -0.299 0.212 0.411 -0.823 -0.005 RESID 137 (Y): -0.595 -0.282 0.285 1.473 -0.954 0.289 RESID 138 (L): -2.721 -0.136 ----- -0.130 0.253 -1.039 RESID 139 (L): 2.322 -0.011 ----- 0.842 1.144 -0.411 RESID 140 (K): 0.631 -0.685 ----- 2.021 -0.061 0.184 RESID 141 (N): -1.851 -0.014 ----- 0.348 -0.651 0.263 RESID 142 (D): -0.058 -0.189 ----- 2.462 -1.480 -0.412 RESID 143 (L): -1.228 -0.300 ----- 1.986 -2.694 -0.244 RESID 144 (V): 0.748 0.092 ----- 0.487 1.687 -0.584 RESID 145 (K): 2.498 0.190 ----- -0.686 0.208 -0.405 RESID 146 (A): 3.187 -0.704 ----- 2.616 -3.099 0.577 RESID 147 (R): 0.720 ----- ----- -0.388 1.064 -0.843 RESID 148 (D): 6.545 -0.091 ----- 1.566 -1.376 0.651 RESID 149 (L): -1.658 0.109 ----- -2.846 0.061 -0.632 RESID 150 (L): 1.354 ----- ----- -2.138 0.719 -0.787 RESID 151 (D): 2.912 -0.288 ----- -1.287 -0.123 0.371 RESID 152 (D): 0.845 0.102 ----- -2.637 -0.414 0.259 RESID 153 (L): 3.956 -0.228 ----- -1.524 0.976 0.169 RESID 155 (K): 2.948 -0.150 ----- -0.053 -1.429 0.044 RESID 156 (T): -1.022 0.056 ----- -0.650 0.433 0.503 RESID 157 (L): 0.418 -0.124 ----- 1.375 0.918 0.272 RESID 158 (D): 4.779 -0.180 ----- 1.739 -1.922 -0.285 RESID 159 (K): 6.868 0.175 ----- -0.590 0.338 -0.302 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 152 Average Difference: -0.010 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 157 Average Difference: 0.068 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 127 Average Difference: -0.028 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 157 Average Difference: 0.030 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 154 Average Difference: 0.121 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 152 Average Difference: 0.032 +/- 0.531 ppm