For BMRB entry 19302: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 121.199 1.879 RESID 2 (E): HA 4.160 4.160 4.287 -0.127 RESID 2 (E): C 175.765 175.765 176.355 -0.590 RESID 2 (E): CA 56.353 56.353 56.763 -0.410 RESID 2 (E): CB 30.041 30.041 29.905 0.136 RESID 2 (E): H 8.313 8.313 8.485 -0.172 RESID 3 (K): N 124.091 124.091 120.000 4.091 RESID 3 (K): HA 4.013 4.013 4.454 -0.441 RESID 3 (K): C 174.713 174.713 175.731 -1.018 RESID 3 (K): CA 56.240 56.240 55.801 0.439 RESID 3 (K): CB 33.400 33.400 33.719 -0.319 RESID 3 (K): H 8.243 8.243 7.887 0.356 RESID 4 (N): N 121.184 121.184 118.283 2.901 RESID 4 (N): C 172.940 172.940 173.328 -0.388 RESID 4 (N): CA 50.404 50.404 50.925 -0.520 RESID 4 (N): CB 41.212 41.212 39.703 1.508 RESID 4 (N): H 8.086 8.086 8.411 -0.325 RESID 6 (P): HA 4.222 4.222 4.417 -0.195 RESID 6 (P): C 176.390 176.390 175.807 0.583 RESID 6 (P): CA 63.267 63.267 62.864 0.403 RESID 6 (P): CB 32.008 32.008 32.376 -0.368 RESID 7 (D): N 120.412 120.412 120.957 -0.545 RESID 7 (D): HA 4.402 4.402 4.691 -0.289 RESID 7 (D): C 175.911 175.911 175.326 0.585 RESID 7 (D): CA 54.248 54.248 53.211 1.037 RESID 7 (D): CB 41.210 41.210 40.314 0.896 RESID 7 (D): H 8.175 8.175 8.340 -0.165 RESID 8 (D): N 121.448 121.448 120.482 0.966 RESID 8 (D): HA 4.554 4.554 4.370 0.184 RESID 8 (D): C 176.334 176.334 176.439 -0.105 RESID 8 (D): CA 54.240 54.240 54.994 -0.754 RESID 8 (D): CB 41.354 41.354 40.620 0.734 RESID 8 (D): H 8.080 8.080 7.980 0.100 RESID 9 (T): N 114.376 114.376 112.393 1.983 RESID 9 (T): HA 4.170 4.170 4.207 -0.037 RESID 9 (T): C 174.565 174.565 174.412 0.153 RESID 9 (T): CA 62.018 62.018 63.204 -1.186 RESID 9 (T): CB 69.655 69.655 69.550 0.105 RESID 9 (T): H 7.982 7.982 8.055 -0.073 RESID 10 (G): N 111.726 111.726 110.858 0.868 RESID 10 (G): C 171.287 171.287 172.044 -0.757 RESID 10 (G): CA 44.627 44.627 44.852 -0.225 RESID 10 (G): H 8.051 8.051 7.924 0.127 RESID 11 (P): HA 4.298 4.298 4.565 -0.267 RESID 11 (P): C 176.417 176.417 176.003 0.414 RESID 11 (P): CA 63.173 63.173 62.307 0.866 RESID 11 (P): CB 32.419 32.419 31.856 0.563 RESID 12 (V): N 120.990 120.990 122.771 -1.781 RESID 12 (V): HA 3.757 3.757 3.989 -0.232 RESID 12 (V): C 174.604 174.604 176.525 -1.921 RESID 12 (V): CA 61.747 61.747 63.436 -1.689 RESID 12 (V): CB 33.506 33.506 31.134 2.372 RESID 12 (V): H 7.667 7.667 8.312 -0.645 RESID 13 (H): N 123.020 123.020 117.990 5.030 RESID 13 (H): HA 4.387 4.387 4.757 -0.370 RESID 13 (H): C 173.601 173.601 175.316 -1.715 RESID 13 (H): CA 55.731 55.731 55.385 0.346 RESID 13 (H): CB 30.039 30.039 28.978 1.061 RESID 13 (H): H 8.088 8.088 7.917 0.171 RESID 14 (V): N 126.633 126.633 120.270 6.363 RESID 14 (V): HA 3.941 3.941 4.010 -0.069 RESID 14 (V): C 173.591 173.591 174.289 -0.698 RESID 14 (V): CA 59.095 59.095 64.364 -5.269 RESID 14 (V): CB 32.976 32.976 31.489 1.487 RESID 14 (V): H 8.128 8.128 8.024 0.104 RESID 15 (P): HA 4.042 4.042 3.871 0.171 RESID 15 (P): C 175.581 175.581 177.163 -1.582 RESID 15 (P): CA 62.314 62.314 64.071 -1.757 RESID 15 (P): CB 31.352 31.352 31.017 0.335 RESID 16 (L): N 122.170 122.170 118.799 3.371 RESID 16 (L): HA 4.073 4.073 4.240 -0.167 RESID 16 (L): C 180.683 180.683 178.198 2.485 RESID 16 (L): CA 56.442 56.442 56.761 -0.319 RESID 16 (L): CB 41.855 41.855 42.003 -0.148 RESID 16 (L): H 8.070 8.070 7.290 0.780 RESID 17 (G): N 114.931 114.931 106.841 8.090 RESID 17 (G): C 173.075 173.075 172.946 0.129 RESID 17 (G): CA 45.757 45.757 44.555 1.202 RESID 17 (G): H 9.325 9.325 8.511 0.814 RESID 18 (H): N 117.638 117.638 120.842 -3.204 RESID 18 (H): HA 5.386 5.386 5.000 0.386 RESID 18 (H): C 173.186 173.186 172.816 0.370 RESID 18 (H): CA 54.007 54.007 53.779 0.228 RESID 18 (H): CB 31.691 31.691 31.600 0.091 RESID 18 (H): H 7.803 7.803 8.171 -0.368 RESID 19 (I): N 114.669 114.669 120.367 -5.698 RESID 19 (I): HA 4.372 4.372 4.556 -0.184 RESID 19 (I): C 174.449 174.449 174.918 -0.469 RESID 19 (I): CA 60.368 60.368 59.447 0.921 RESID 19 (I): CB 42.044 42.044 40.297 1.748 RESID 19 (I): H 8.059 8.059 7.964 0.095 RESID 20 (V): N 124.211 124.211 124.845 -0.634 RESID 20 (V): HA 4.730 4.730 5.049 -0.319 RESID 20 (V): C 174.104 174.104 175.359 -1.255 RESID 20 (V): CA 61.322 61.322 59.866 1.456 RESID 20 (V): CB 33.255 33.255 32.796 0.459 RESID 20 (V): H 7.525 7.525 8.472 -0.947 RESID 21 (A): N 131.125 131.125 126.015 5.110 RESID 21 (A): HA 5.095 5.095 5.098 -0.003 RESID 21 (A): C 175.389 175.389 176.046 -0.657 RESID 21 (A): CA 49.175 49.175 50.176 -1.001 RESID 21 (A): CB 24.297 24.297 22.780 1.517 RESID 21 (A): H 9.395 9.395 9.088 0.307 RESID 22 (N): N 120.999 120.999 124.013 -3.014 RESID 22 (N): HA 4.805 4.805 4.644 0.161 RESID 22 (N): C 176.336 176.336 176.330 0.006 RESID 22 (N): CA 54.289 54.289 53.623 0.666 RESID 22 (N): CB 39.822 39.822 38.764 1.058 RESID 22 (N): H 8.345 8.345 8.157 0.188 RESID 23 (E): N 128.726 128.726 126.815 1.911 RESID 23 (E): HA 3.927 3.927 4.080 -0.153 RESID 23 (E): C 176.348 176.348 178.597 -2.249 RESID 23 (E): CA 59.171 59.171 59.742 -0.570 RESID 23 (E): CB 30.365 30.365 29.975 0.390 RESID 23 (E): H 7.951 7.951 8.301 -0.350 RESID 24 (K): N 119.166 119.166 120.029 -0.863 RESID 24 (K): HA 3.895 3.895 4.134 -0.239 RESID 24 (K): C 176.782 176.782 177.779 -0.997 RESID 24 (K): CA 58.379 58.379 58.999 -0.620 RESID 24 (K): CB 30.846 30.846 32.304 -1.458 RESID 24 (K): H 8.583 8.583 7.771 0.812 RESID 25 (W): N 118.053 118.053 117.239 0.814 RESID 25 (W): HA 4.326 4.326 4.428 -0.102 RESID 25 (W): C 177.280 177.280 175.436 1.844 RESID 25 (W): CA 56.722 56.722 57.569 -0.847 RESID 25 (W): CB 29.506 29.506 28.576 0.930 RESID 25 (W): H 8.169 8.169 8.383 -0.214 RESID 26 (R): N 127.838 127.838 119.369 8.469 RESID 26 (R): HA 3.302 3.302 4.347 -1.045 RESID 26 (R): C 177.506 177.506 178.487 -0.981 RESID 26 (R): CA 59.147 59.147 57.675 1.472 RESID 26 (R): CB 29.305 29.305 30.910 -1.605 RESID 26 (R): H 7.879 7.879 7.309 0.570 RESID 27 (G): N 116.455 116.455 110.132 6.323 RESID 27 (G): C 174.037 174.037 173.583 0.454 RESID 27 (G): CA 45.513 45.513 45.152 0.361 RESID 27 (G): H 8.968 8.968 7.812 1.156 RESID 28 (S): N 115.316 115.316 114.655 0.661 RESID 28 (S): HA 4.357 4.357 4.413 -0.056 RESID 28 (S): C 174.705 174.705 174.897 -0.192 RESID 28 (S): CA 58.055 58.055 56.779 1.276 RESID 28 (S): CB 65.852 65.852 65.333 0.519 RESID 28 (S): H 7.718 7.718 7.660 0.058 RESID 29 (Q): N 124.252 124.252 121.606 2.646 RESID 29 (Q): HA 3.940 3.940 4.167 -0.227 RESID 29 (Q): C 178.221 178.221 177.704 0.517 RESID 29 (Q): CA 59.678 59.678 58.175 1.503 RESID 29 (Q): CB 27.932 27.932 28.648 -0.716 RESID 29 (Q): H 8.987 8.987 8.763 0.224 RESID 30 (L): N 119.516 119.516 121.392 -1.876 RESID 30 (L): HA 3.649 3.649 4.099 -0.450 RESID 30 (L): C 177.674 177.674 178.148 -0.474 RESID 30 (L): CA 59.240 59.240 57.141 2.099 RESID 30 (L): CB 42.377 42.377 41.253 1.124 RESID 30 (L): H 8.469 8.469 7.569 0.900 RESID 31 (A): N 118.887 118.887 120.590 -1.703 RESID 31 (A): HA 3.787 3.787 3.925 -0.138 RESID 31 (A): C 179.914 179.914 179.613 0.301 RESID 31 (A): CA 55.346 55.346 55.166 0.180 RESID 31 (A): CB 18.725 18.725 17.991 0.734 RESID 31 (A): H 7.965 7.965 7.821 0.144 RESID 32 (Q): N 119.187 119.187 117.116 2.071 RESID 32 (Q): HA 3.874 3.874 4.096 -0.222 RESID 32 (Q): C 179.160 179.160 178.590 0.570 RESID 32 (Q): CA 59.072 59.072 58.613 0.459 RESID 32 (Q): CB 28.676 28.676 28.395 0.281 RESID 32 (Q): H 8.292 8.292 7.770 0.522 RESID 33 (E): N 117.845 117.845 120.626 -2.781 RESID 33 (E): HA 3.932 3.932 3.918 0.014 RESID 33 (E): C 178.487 178.487 179.009 -0.522 RESID 33 (E): CA 57.948 57.948 59.250 -1.302 RESID 33 (E): CB 29.221 29.221 29.218 0.003 RESID 33 (E): H 8.157 8.157 8.246 -0.089 RESID 34 (M): N 116.546 116.546 116.613 -0.067 RESID 34 (M): HA 3.911 3.911 3.950 -0.039 RESID 34 (M): C 176.992 176.992 177.753 -0.761 RESID 34 (M): CA 58.485 58.485 59.390 -0.905 RESID 34 (M): CB 34.045 34.045 32.217 1.828 RESID 34 (M): H 7.452 7.452 7.540 -0.088 RESID 35 (Q): N 118.259 118.259 115.882 2.377 RESID 35 (Q): HA 4.219 4.219 4.526 -0.307 RESID 35 (Q): C 176.544 176.544 177.905 -1.361 RESID 35 (Q): CA 58.039 58.039 57.021 1.018 RESID 35 (Q): CB 28.381 28.381 27.747 0.634 RESID 35 (Q): H 7.605 7.605 7.734 -0.129 RESID 36 (G): N 110.354 110.354 106.896 3.458 RESID 36 (G): C 174.291 174.291 174.472 -0.181 RESID 36 (G): CA 45.517 45.517 45.447 0.070 RESID 36 (G): H 8.178 8.178 8.591 -0.413 RESID 37 (K): N 119.406 119.406 118.250 1.156 RESID 37 (K): HA 4.254 4.254 4.441 -0.187 RESID 37 (K): C 175.387 175.387 175.772 -0.385 RESID 37 (K): CA 57.173 57.173 56.441 0.731 RESID 37 (K): CB 35.261 35.261 35.807 -0.546 RESID 37 (K): H 7.837 7.837 7.805 0.032 RESID 38 (I): N 118.201 118.201 120.990 -2.789 RESID 38 (I): HA 4.138 4.138 4.308 -0.170 RESID 38 (I): C 172.937 172.937 173.845 -0.908 RESID 38 (I): CA 59.055 59.055 58.897 0.158 RESID 38 (I): CB 41.631 41.631 41.069 0.562 RESID 38 (I): H 7.821 7.821 7.982 -0.161 RESID 39 (K): N 122.826 122.826 124.690 -1.864 RESID 39 (K): HA 4.187 4.187 4.508 -0.321 RESID 39 (K): C 174.751 174.751 174.596 0.155 RESID 39 (K): CA 55.865 55.865 56.206 -0.341 RESID 39 (K): CB 33.007 33.007 33.757 -0.750 RESID 39 (K): H 7.126 7.126 8.656 -1.530 RESID 40 (L): N 124.298 124.298 124.357 -0.059 RESID 40 (L): HA 4.667 4.667 5.185 -0.518 RESID 40 (L): C 176.473 176.473 175.583 0.890 RESID 40 (L): CA 54.607 54.607 53.722 0.884 RESID 40 (L): CB 44.102 44.102 45.293 -1.191 RESID 40 (L): H 8.102 8.102 8.295 -0.193 RESID 41 (I): N 124.128 124.128 124.581 -0.453 RESID 41 (I): HA 4.092 4.092 4.179 -0.087 RESID 41 (I): C 174.360 174.360 174.377 -0.017 RESID 41 (I): CA 60.208 60.208 59.939 0.269 RESID 41 (I): CB 40.867 40.867 41.576 -0.709 RESID 41 (I): H 8.208 8.208 8.944 -0.736 RESID 42 (F): N 125.226 125.226 123.560 1.666 RESID 42 (F): HA 5.501 5.501 5.383 0.118 RESID 42 (F): C 176.313 176.313 176.141 0.172 RESID 42 (F): CA 57.720 57.720 56.540 1.180 RESID 42 (F): CB 41.630 41.630 40.328 1.302 RESID 42 (F): H 8.636 8.636 8.582 0.054 RESID 43 (E): N 121.397 121.397 124.503 -3.106 RESID 43 (E): HA 4.643 4.643 4.682 -0.039 RESID 43 (E): C 175.211 175.211 175.239 -0.028 RESID 43 (E): CA 55.131 55.131 55.068 0.063 RESID 43 (E): CB 33.367 33.367 32.980 0.387 RESID 43 (E): H 8.589 8.589 8.607 -0.018 RESID 44 (D): N 124.759 124.759 125.451 -0.692 RESID 44 (D): HA 4.708 4.708 4.690 0.018 RESID 44 (D): C 177.308 177.308 176.565 0.743 RESID 44 (D): CA 53.737 53.737 53.787 -0.050 RESID 44 (D): CB 42.365 42.365 40.173 2.192 RESID 44 (D): H 8.729 8.729 8.742 -0.013 RESID 45 (G): N 108.414 108.414 111.996 -3.582 RESID 45 (G): C 174.426 174.426 173.944 0.482 RESID 45 (G): CA 46.367 46.367 44.938 1.429 RESID 45 (G): H 8.564 8.564 8.624 -0.060 RESID 46 (L): N 119.025 119.025 122.087 -3.062 RESID 46 (L): HA 4.356 4.356 4.646 -0.290 RESID 46 (L): C 177.414 177.414 176.369 1.045 RESID 46 (L): CA 54.189 54.189 54.342 -0.153 RESID 46 (L): CB 43.853 43.853 43.164 0.689 RESID 46 (L): H 7.130 7.130 7.395 -0.265 RESID 47 (T): N 117.926 117.926 115.400 2.526 RESID 47 (T): HA 4.326 4.326 4.461 -0.135 RESID 47 (T): CA 67.458 67.458 62.692 4.766 RESID 47 (T): H 9.042 9.042 8.307 0.735 RESID 48 (P): HA 4.163 4.163 4.155 0.008 RESID 48 (P): CA 62.301 62.301 63.231 -0.930 RESID 48 (P): CB 31.524 31.524 32.046 -0.522 RESID 49 (D): N 116.671 116.671 118.854 -2.183 RESID 49 (D): HA 4.336 4.336 4.193 0.143 RESID 49 (D): C 174.082 174.082 175.256 -1.174 RESID 49 (D): CA 58.985 58.985 56.362 2.623 RESID 49 (D): CB 43.773 43.773 41.822 1.951 RESID 49 (D): H 7.731 7.731 7.926 -0.195 RESID 50 (F): N 109.227 109.227 115.939 -6.712 RESID 50 (F): HA 5.488 5.488 5.443 0.045 RESID 50 (F): C 175.293 175.293 174.533 0.760 RESID 50 (F): CA 55.516 55.516 56.148 -0.632 RESID 50 (F): CB 43.280 43.280 41.722 1.558 RESID 50 (F): H 7.324 7.324 7.749 -0.425 RESID 51 (Y): N 122.688 122.688 123.811 -1.123 RESID 51 (Y): HA 4.717 4.717 4.794 -0.077 RESID 51 (Y): C 174.427 174.427 175.160 -0.733 RESID 51 (Y): CA 59.097 59.097 57.524 1.573 RESID 51 (Y): CB 39.893 39.893 39.110 0.783 RESID 51 (Y): H 9.944 9.944 8.667 1.277 RESID 52 (L): N 121.948 121.948 128.746 -6.798 RESID 52 (L): HA 4.231 4.231 4.305 -0.074 RESID 52 (L): C 175.771 175.771 176.446 -0.675 RESID 52 (L): CA 55.320 55.320 56.543 -1.223 RESID 52 (L): CB 42.874 42.874 43.364 -0.490 RESID 52 (L): H 8.225 8.225 8.294 -0.069 RESID 53 (S): N 111.729 111.729 110.913 0.816 RESID 53 (S): HA 4.267 4.267 4.571 -0.304 RESID 53 (S): C 173.134 173.134 173.312 -0.178 RESID 53 (S): CA 56.843 56.843 57.051 -0.208 RESID 53 (S): CB 64.642 64.642 64.598 0.044 RESID 53 (S): H 8.487 8.487 7.797 0.690 RESID 54 (N): N 116.204 116.204 118.450 -2.246 RESID 54 (N): HA 4.388 4.388 4.589 -0.201 RESID 54 (N): C 175.095 175.095 176.260 -1.165 RESID 54 (N): CA 55.905 55.905 54.614 1.291 RESID 54 (N): CB 37.761 37.761 38.562 -0.801 RESID 54 (N): H 8.682 8.682 8.746 -0.064 RESID 55 (R): N 112.605 112.605 116.844 -4.239 RESID 55 (R): HA 4.607 4.607 4.556 0.050 RESID 55 (R): C 175.506 175.506 174.423 1.083 RESID 55 (R): CA 55.586 55.586 56.524 -0.938 RESID 55 (R): CB 31.688 31.688 31.650 0.038 RESID 55 (R): H 7.783 7.783 8.053 -0.270 RESID 56 (C): N 122.261 122.261 118.900 3.361 RESID 56 (C): HA 5.194 5.194 4.842 0.352 RESID 56 (C): C 172.619 172.619 173.368 -0.749 RESID 56 (C): CA 58.099 58.099 57.808 0.291 RESID 56 (C): CB 28.338 28.338 29.002 -0.664 RESID 56 (C): H 7.379 7.379 8.240 -0.861 RESID 57 (C): N 124.705 124.705 123.679 1.026 RESID 57 (C): HA 5.380 5.380 4.820 0.560 RESID 57 (C): C 160.640 160.640 172.694 -12.054 RESID 57 (C): CA 54.521 54.521 56.364 -1.843 RESID 57 (C): CB 32.506 32.506 31.589 0.917 RESID 57 (C): H 8.980 8.980 8.885 0.095 RESID 58 (I): N 118.279 118.279 119.981 -1.702 RESID 58 (I): HA 5.181 5.181 5.169 0.012 RESID 58 (I): C 175.707 175.707 174.331 1.376 RESID 58 (I): CA 58.535 58.535 60.170 -1.635 RESID 58 (I): CB 41.538 41.538 41.392 0.146 RESID 58 (I): H 8.960 8.960 8.454 0.506 RESID 59 (L): N 130.422 130.422 127.541 2.881 RESID 59 (L): HA 4.716 4.716 4.806 -0.090 RESID 59 (L): C 172.275 172.275 174.606 -2.331 RESID 59 (L): CA 53.756 53.756 53.297 0.459 RESID 59 (L): CB 42.530 42.530 46.767 -4.237 RESID 59 (L): H 9.078 9.078 8.576 0.502 RESID 60 (Y): N 129.820 129.820 122.953 6.867 RESID 60 (Y): HA 5.110 5.110 4.718 0.392 RESID 60 (Y): C 174.911 174.911 173.891 1.020 RESID 60 (Y): CA 56.689 56.689 55.489 1.200 RESID 60 (Y): CB 41.643 41.643 39.070 2.573 RESID 60 (Y): H 10.120 10.120 8.523 1.597 RESID 61 (V): N 132.504 132.504 124.603 7.901 RESID 61 (V): HA 4.232 4.232 4.209 0.023 RESID 61 (V): C 174.433 174.433 174.782 -0.349 RESID 61 (V): CA 61.641 61.641 59.959 1.682 RESID 61 (V): CB 33.305 33.305 35.832 -2.527 RESID 61 (V): H 8.903 8.903 8.758 0.145 RESID 62 (T): N 116.863 116.863 117.104 -0.241 RESID 62 (T): HA 4.024 4.024 4.876 -0.852 RESID 62 (T): C 175.118 175.118 175.319 -0.201 RESID 62 (T): CA 60.650 60.650 59.591 1.059 RESID 62 (T): CB 72.134 72.134 71.074 1.060 RESID 62 (T): H 8.559 8.559 8.289 0.271 RESID 63 (E): N 120.767 120.767 126.259 -5.492 RESID 63 (E): HA 3.776 3.776 3.784 -0.008 RESID 63 (E): C 177.194 177.194 177.575 -0.381 RESID 63 (E): CA 60.496 60.496 60.699 -0.203 RESID 63 (E): CB 30.709 30.709 29.733 0.976 RESID 63 (E): H 9.165 9.165 8.876 0.289 RESID 64 (A): N 119.167 119.167 120.947 -1.780 RESID 64 (A): HA 3.998 3.998 3.978 0.020 RESID 64 (A): C 180.477 180.477 180.027 0.450 RESID 64 (A): CA 54.912 54.912 55.142 -0.230 RESID 64 (A): CB 17.899 17.899 18.057 -0.158 RESID 64 (A): H 7.919 7.919 7.568 0.351 RESID 65 (D): N 119.995 119.995 119.079 0.916 RESID 65 (D): HA 4.026 4.026 4.297 -0.271 RESID 65 (D): C 177.891 177.891 178.229 -0.338 RESID 65 (D): CA 57.412 57.412 56.851 0.561 RESID 65 (D): CB 41.112 41.112 40.319 0.793 RESID 65 (D): H 7.851 7.851 8.304 -0.453 RESID 66 (L): N 118.585 118.585 121.088 -2.503 RESID 66 (L): HA 3.813 3.813 3.888 -0.075 RESID 66 (L): C 178.892 178.892 178.375 0.517 RESID 66 (L): CA 56.943 56.943 57.762 -0.819 RESID 66 (L): CB 41.700 41.700 42.075 -0.375 RESID 66 (L): H 7.210 7.210 7.206 0.004 RESID 67 (V): N 117.714 117.714 116.766 0.948 RESID 67 (V): HA 3.088 3.088 3.619 -0.531 RESID 67 (V): C 177.430 177.430 177.804 -0.374 RESID 67 (V): CA 64.392 64.392 64.979 -0.587 RESID 67 (V): CB 31.974 31.974 31.182 0.792 RESID 67 (V): H 7.774 7.774 7.800 -0.026 RESID 68 (A): N 120.210 120.210 120.501 -0.291 RESID 68 (A): HA 3.992 3.992 4.100 -0.108 RESID 68 (A): C 178.127 178.127 178.787 -0.660 RESID 68 (A): CA 53.540 53.540 54.263 -0.723 RESID 68 (A): CB 18.849 18.849 19.244 -0.394 RESID 68 (A): H 7.336 7.336 7.651 -0.315 RESID 69 (G): N 106.149 106.149 108.281 -2.132 RESID 69 (G): C 173.298 173.298 174.486 -1.188 RESID 69 (G): CA 45.057 45.057 46.145 -1.088 RESID 69 (G): H 7.143 7.143 8.144 -1.001 RESID 70 (N): N 118.879 118.879 123.439 -4.560 RESID 70 (N): HA 4.855 4.855 4.704 0.151 RESID 70 (N): C 177.766 177.766 174.599 3.167 RESID 70 (N): CA 52.611 52.611 52.958 -0.347 RESID 70 (N): CB 38.356 38.356 38.435 -0.079 RESID 70 (N): H 8.316 8.316 8.400 -0.084 RESID 71 (G): N 114.725 114.725 111.003 3.722 RESID 71 (G): C 176.515 176.515 174.385 2.130 RESID 71 (G): CA 47.575 47.575 45.210 2.365 RESID 71 (G): H 8.812 8.812 8.171 0.641 RESID 72 (Y): N 118.594 118.594 124.277 -5.683 RESID 72 (Y): HA 4.182 4.182 4.307 -0.125 RESID 72 (Y): C 176.205 176.205 176.463 -0.258 RESID 72 (Y): CA 59.287 59.287 59.958 -0.671 RESID 72 (Y): CB 37.305 37.305 38.601 -1.296 RESID 72 (Y): H 8.067 8.067 8.314 -0.247 RESID 73 (R): N 119.967 119.967 119.132 0.835 RESID 73 (R): HA 3.261 3.261 3.979 -0.718 RESID 73 (R): C 177.612 177.612 177.827 -0.215 RESID 73 (R): CA 59.984 59.984 59.331 0.653 RESID 73 (R): CB 29.286 29.286 30.005 -0.719 RESID 73 (R): H 6.715 6.715 8.362 -1.647 RESID 74 (K): N 116.928 116.928 118.847 -1.919 RESID 74 (K): HA 3.728 3.728 3.921 -0.193 RESID 74 (K): C 179.161 179.161 178.767 0.394 RESID 74 (K): CA 59.770 59.770 59.796 -0.026 RESID 74 (K): CB 32.037 32.037 32.100 -0.063 RESID 74 (K): H 7.169 7.169 7.681 -0.512 RESID 75 (R): N 117.727 117.727 117.899 -0.172 RESID 75 (R): HA 3.753 3.753 3.976 -0.223 RESID 75 (R): C 177.176 177.176 178.778 -1.602 RESID 75 (R): CA 59.596 59.596 58.616 0.980 RESID 75 (R): CB 31.110 31.110 29.430 1.679 RESID 75 (R): H 7.511 7.511 7.601 -0.090 RESID 76 (L): N 118.105 118.105 119.187 -1.082 RESID 76 (L): HA 3.575 3.575 4.053 -0.478 RESID 76 (L): C 178.325 178.325 178.710 -0.385 RESID 76 (L): CA 59.496 59.496 57.398 2.098 RESID 76 (L): CB 41.124 41.124 41.876 -0.752 RESID 76 (L): H 6.770 6.770 7.757 -0.987 RESID 77 (V): N 117.854 117.854 119.269 -1.415 RESID 77 (V): HA 3.243 3.243 3.659 -0.415 RESID 77 (V): C 177.335 177.335 177.815 -0.480 RESID 77 (V): CA 66.596 66.596 65.906 0.690 RESID 77 (V): CB 31.703 31.703 31.089 0.614 RESID 77 (V): H 7.800 7.800 8.233 -0.433 RESID 78 (R): N 118.783 118.783 120.093 -1.310 RESID 78 (R): HA 3.872 3.872 4.063 -0.191 RESID 78 (R): C 179.484 179.484 177.616 1.868 RESID 78 (R): CA 59.337 59.337 58.718 0.620 RESID 78 (R): CB 29.921 29.921 29.612 0.309 RESID 78 (R): H 7.385 7.385 7.708 -0.323 RESID 79 (V): N 118.747 118.747 118.194 0.553 RESID 79 (V): HA 3.434 3.434 3.753 -0.319 RESID 79 (V): C 177.902 177.902 177.363 0.539 RESID 79 (V): CA 66.771 66.771 66.199 0.572 RESID 79 (V): CB 31.327 31.327 31.875 -0.548 RESID 79 (V): H 7.374 7.374 7.627 -0.253 RESID 80 (R): N 122.868 122.868 118.729 4.139 RESID 80 (R): HA 3.960 3.960 4.025 -0.065 RESID 80 (R): C 177.893 177.893 177.797 0.096 RESID 80 (R): CA 58.256 58.256 58.738 -0.482 RESID 80 (R): CB 29.141 29.141 30.078 -0.937 RESID 80 (R): H 8.268 8.268 7.562 0.706 RESID 81 (N): N 115.469 115.469 115.706 -0.237 RESID 81 (N): HA 4.528 4.528 4.631 -0.103 RESID 81 (N): C 175.329 175.329 175.933 -0.604 RESID 81 (N): CA 53.553 53.553 54.812 -1.260 RESID 81 (N): CB 38.358 38.358 39.186 -0.828 RESID 81 (N): H 7.878 7.878 8.185 -0.307 RESID 82 (S): N 117.226 117.226 116.319 0.907 RESID 82 (S): HA 4.350 4.350 4.346 0.004 RESID 82 (S): C 175.243 175.243 174.782 0.461 RESID 82 (S): CA 59.045 59.045 60.087 -1.042 RESID 82 (S): CB 63.929 63.929 63.976 -0.047 RESID 82 (S): H 7.528 7.528 7.829 -0.301 RESID 83 (N): N 121.059 121.059 120.281 0.778 RESID 83 (N): HA 4.402 4.402 4.734 -0.332 RESID 83 (N): C 175.260 175.260 173.909 1.351 RESID 83 (N): CA 54.583 54.583 53.644 0.939 RESID 83 (N): CB 38.909 38.909 39.526 -0.617 RESID 83 (N): H 8.348 8.348 8.730 -0.382 RESID 84 (N): N 117.070 117.070 119.287 -2.217 RESID 84 (N): HA 4.422 4.422 4.933 -0.511 RESID 84 (N): C 173.609 173.609 173.917 -0.308 RESID 84 (N): CA 53.753 53.753 52.757 0.996 RESID 84 (N): CB 38.551 38.551 39.003 -0.452 RESID 84 (N): H 8.466 8.466 8.382 0.084 RESID 85 (L): N 119.048 119.048 123.290 -4.242 RESID 85 (L): HA 4.518 4.518 4.643 -0.125 RESID 85 (L): C 175.397 175.397 176.714 -1.317 RESID 85 (L): CA 54.094 54.094 54.753 -0.659 RESID 85 (L): CB 44.902 44.902 42.799 2.103 RESID 85 (L): H 7.453 7.453 8.157 -0.704 RESID 86 (K): N 125.959 125.959 123.184 2.775 RESID 86 (K): HA 4.397 4.397 4.724 -0.327 RESID 86 (K): C 175.209 175.209 175.932 -0.723 RESID 86 (K): CA 54.934 54.934 55.324 -0.390 RESID 86 (K): CB 33.581 33.581 32.117 1.464 RESID 86 (K): H 8.242 8.242 8.282 -0.040 RESID 87 (G): N 113.359 113.359 110.043 3.316 RESID 87 (G): C 171.780 171.780 172.857 -1.077 RESID 87 (G): CA 44.894 44.894 43.533 1.361 RESID 87 (G): H 8.840 8.840 8.109 0.731 RESID 88 (I): N 125.743 125.743 117.678 8.065 RESID 88 (I): HA 4.077 4.077 4.614 -0.537 RESID 88 (I): C 174.254 174.254 174.733 -0.479 RESID 88 (I): CA 60.766 60.766 60.698 0.068 RESID 88 (I): CB 40.483 40.483 41.942 -1.459 RESID 88 (I): H 8.411 8.411 8.722 -0.311 RESID 89 (V): N 129.556 129.556 126.446 3.110 RESID 89 (V): HA 4.762 4.762 4.664 0.098 RESID 89 (V): C 174.205 174.205 175.261 -1.056 RESID 89 (V): CA 61.224 61.224 61.455 -0.231 RESID 89 (V): CB 31.924 31.924 32.924 -1.000 RESID 89 (V): H 8.859 8.859 9.221 -0.362 RESID 90 (V): N 130.678 130.678 127.639 3.039 RESID 90 (V): HA 4.804 4.804 4.379 0.425 RESID 90 (V): C 173.650 173.650 175.065 -1.415 RESID 90 (V): CA 60.478 60.478 61.178 -0.700 RESID 90 (V): CB 33.666 33.666 33.115 0.551 RESID 90 (V): H 8.747 8.747 9.098 -0.351 RESID 91 (V): N 122.793 122.793 125.906 -3.113 RESID 91 (V): HA 5.019 5.019 4.378 0.641 RESID 91 (V): C 173.241 173.241 174.427 -1.186 RESID 91 (V): CA 56.898 56.898 60.634 -3.736 RESID 91 (V): CB 35.349 35.349 34.483 0.867 RESID 91 (V): H 7.758 7.758 8.332 -0.574 RESID 92 (E): N 125.925 125.925 126.925 -1.000 RESID 92 (E): HA 4.208 4.208 4.515 -0.307 RESID 92 (E): C 173.665 173.665 175.248 -1.583 RESID 92 (E): CA 55.740 55.740 54.521 1.219 RESID 92 (E): CB 29.433 29.433 31.058 -1.625 RESID 92 (E): H 7.501 7.501 8.913 -1.412 RESID 93 (K): N 132.415 132.415 126.904 5.511 RESID 93 (K): HA 4.033 4.033 4.112 -0.079 RESID 93 (K): C 173.582 173.582 175.952 -2.370 RESID 93 (K): CA 55.460 55.460 56.977 -1.517 RESID 93 (K): CB 33.506 33.506 32.474 1.032 RESID 93 (K): H 9.015 9.015 8.309 0.706 RESID 94 (T): N 118.315 118.315 116.344 1.971 RESID 94 (T): HA 4.600 4.600 4.517 0.083 RESID 94 (T): C 174.933 174.933 174.963 -0.030 RESID 94 (T): CA 58.678 58.678 63.142 -4.464 RESID 94 (T): CB 72.561 72.561 70.157 2.404 RESID 94 (T): H 8.288 8.288 8.378 -0.090 RESID 95 (R): N 119.684 119.684 119.753 -0.069 RESID 95 (R): HA 3.960 3.960 4.550 -0.590 RESID 95 (R): C 178.617 178.617 177.046 1.571 RESID 95 (R): CA 59.240 59.240 57.354 1.886 RESID 95 (R): CB 29.480 29.480 30.673 -1.193 RESID 95 (R): H 8.719 8.719 8.108 0.611 RESID 96 (M): N 115.656 115.656 120.448 -4.792 RESID 96 (M): HA 4.332 4.332 4.463 -0.131 RESID 96 (M): C 177.312 177.312 177.170 0.142 RESID 96 (M): CA 56.615 56.615 55.971 0.644 RESID 96 (M): CB 32.723 32.723 32.148 0.575 RESID 96 (M): H 7.895 7.895 8.271 -0.376 RESID 97 (S): N 114.024 114.024 116.325 -2.301 RESID 97 (S): HA 4.648 4.648 4.228 0.420 RESID 97 (S): C 176.743 176.743 175.834 0.909 RESID 97 (S): CA 58.484 58.484 61.659 -3.175 RESID 97 (S): CB 65.103 65.103 62.816 2.287 RESID 97 (S): H 8.108 8.108 8.409 -0.301 RESID 98 (E): N 124.701 124.701 120.274 4.427 RESID 98 (E): HA 3.689 3.689 4.132 -0.443 RESID 98 (E): C 178.994 178.994 178.323 0.671 RESID 98 (E): CA 60.482 60.482 59.241 1.241 RESID 98 (E): CB 29.096 29.096 29.226 -0.130 RESID 98 (E): H 8.229 8.229 8.811 -0.582 RESID 99 (Q): N 117.637 117.637 116.651 0.986 RESID 99 (Q): HA 4.008 4.008 4.089 -0.081 RESID 99 (Q): C 176.402 176.402 177.603 -1.201 RESID 99 (Q): CA 58.127 58.127 58.561 -0.434 RESID 99 (Q): CB 28.135 28.135 29.648 -1.513 RESID 99 (Q): H 8.464 8.464 7.875 0.589 RESID 100 (Y): N 118.538 118.538 115.185 3.353 RESID 100 (Y): HA 4.512 4.512 4.709 -0.197 RESID 100 (Y): C 176.132 176.132 176.188 -0.056 RESID 100 (Y): CA 58.029 58.029 57.688 0.341 RESID 100 (Y): CB 39.600 39.600 39.669 -0.069 RESID 100 (Y): H 7.688 7.688 8.031 -0.343 RESID 101 (F): N 121.713 121.713 122.834 -1.121 RESID 101 (F): HA 4.098 4.098 4.540 -0.442 RESID 101 (F): C 173.115 173.115 173.924 -0.809 RESID 101 (F): CA 63.389 63.389 61.508 1.881 RESID 101 (F): CB 37.438 37.438 37.127 0.311 RESID 101 (F): H 7.916 7.916 9.229 -1.313 RESID 102 (P): HA 4.078 4.078 3.979 0.099 RESID 102 (P): C 179.371 179.371 178.091 1.280 RESID 102 (P): CA 67.173 67.173 65.462 1.711 RESID 102 (P): CB 30.497 30.497 30.764 -0.267 RESID 103 (A): N 119.259 119.259 120.375 -1.116 RESID 103 (A): HA 4.043 4.043 4.104 -0.061 RESID 103 (A): C 180.693 180.693 179.730 0.963 RESID 103 (A): CA 54.322 54.322 54.851 -0.529 RESID 103 (A): CB 18.420 18.420 18.343 0.077 RESID 103 (A): H 8.030 8.030 8.071 -0.041 RESID 104 (L): N 121.207 121.207 119.177 2.030 RESID 104 (L): HA 4.164 4.164 4.047 0.117 RESID 104 (L): C 179.295 179.295 178.963 0.332 RESID 104 (L): CA 58.235 58.235 57.751 0.484 RESID 104 (L): CB 41.154 41.154 41.961 -0.807 RESID 104 (L): H 7.161 7.161 7.594 -0.433 RESID 105 (Q): N 123.941 123.941 118.902 5.039 RESID 105 (Q): HA 3.451 3.451 3.685 -0.234 RESID 105 (Q): C 176.984 176.984 178.109 -1.125 RESID 105 (Q): CA 59.986 59.986 59.135 0.851 RESID 105 (Q): CB 27.878 27.878 27.988 -0.110 RESID 105 (Q): H 8.836 8.836 8.162 0.674 RESID 106 (K): N 119.943 119.943 119.803 0.140 RESID 106 (K): HA 3.752 3.752 3.996 -0.244 RESID 106 (K): C 177.834 177.834 178.661 -0.827 RESID 106 (K): CA 60.337 60.337 59.263 1.074 RESID 106 (K): CB 32.380 32.380 32.082 0.298 RESID 106 (K): H 7.692 7.692 7.699 -0.007 RESID 107 (F): N 117.769 117.769 119.227 -1.458 RESID 107 (F): HA 4.378 4.378 4.264 0.114 RESID 107 (F): C 176.089 176.089 177.589 -1.500 RESID 107 (F): CA 60.327 60.327 61.515 -1.188 RESID 107 (F): CB 40.477 40.477 39.046 1.431 RESID 107 (F): H 7.514 7.514 7.714 -0.200 RESID 108 (T): N 112.966 112.966 116.273 -3.307 RESID 108 (T): HA 3.196 3.196 3.854 -0.658 RESID 108 (T): C 174.656 174.656 176.795 -2.139 RESID 108 (T): CA 67.885 67.885 67.049 0.836 RESID 108 (T): CB 69.292 69.292 68.262 1.030 RESID 108 (T): H 8.541 8.541 8.792 -0.251 RESID 109 (V): N 118.515 118.515 122.476 -3.961 RESID 109 (V): HA 3.953 3.953 3.725 0.228 RESID 109 (V): C 178.009 178.009 178.130 -0.121 RESID 109 (V): CA 65.110 65.110 66.580 -1.470 RESID 109 (V): CB 32.327 32.327 31.483 0.844 RESID 109 (V): H 8.065 8.065 7.560 0.505 RESID 110 (L): N 118.627 118.627 118.997 -0.370 RESID 110 (L): HA 4.157 4.157 3.889 0.268 RESID 110 (L): C 178.351 178.351 178.316 0.035 RESID 110 (L): CA 57.133 57.133 57.124 0.009 RESID 110 (L): CB 40.985 40.985 40.530 0.455 RESID 110 (L): H 7.224 7.224 7.467 -0.243 RESID 111 (D): N 119.092 119.092 118.471 0.621 RESID 111 (D): HA 4.325 4.325 4.409 -0.084 RESID 111 (D): C 178.644 178.644 178.252 0.392 RESID 111 (D): CA 57.243 57.243 56.791 0.452 RESID 111 (D): CB 39.330 39.330 42.671 -3.341 RESID 111 (D): H 7.719 7.719 8.084 -0.365 RESID 112 (L): N 114.990 114.990 116.492 -1.502 RESID 112 (L): HA 4.044 4.044 4.364 -0.320 RESID 112 (L): C 177.936 177.936 177.553 0.383 RESID 112 (L): CA 55.507 55.507 54.907 0.600 RESID 112 (L): CB 42.142 42.142 43.598 -1.456 RESID 112 (L): H 7.306 7.306 8.360 -1.054 RESID 113 (G): N 108.097 108.097 107.265 0.832 RESID 113 (G): C 175.161 175.161 174.822 0.339 RESID 113 (G): CA 47.080 47.080 46.174 0.906 RESID 113 (G): H 6.651 6.651 7.860 -1.209 RESID 114 (M): N 119.916 119.916 118.361 1.555 RESID 114 (M): HA 4.441 4.441 4.298 0.143 RESID 114 (M): C 174.467 174.467 175.936 -1.469 RESID 114 (M): CA 55.303 55.303 56.059 -0.756 RESID 114 (M): CB 35.820 35.820 34.077 1.743 RESID 114 (M): H 8.107 8.107 7.714 0.393 RESID 115 (V): N 120.592 120.592 119.474 1.118 RESID 115 (V): HA 3.723 3.723 4.233 -0.510 RESID 115 (V): C 173.084 173.084 174.261 -1.177 RESID 115 (V): CA 62.921 62.921 62.051 0.870 RESID 115 (V): CB 33.192 33.192 32.656 0.537 RESID 115 (V): H 7.414 7.414 8.283 -0.869 RESID 116 (L): N 128.303 128.303 128.598 -0.295 RESID 116 (L): HA 5.176 5.176 5.264 -0.088 RESID 116 (L): C 175.304 175.304 176.514 -1.210 RESID 116 (L): CA 53.335 53.335 54.101 -0.766 RESID 116 (L): CB 45.512 45.512 43.634 1.878 RESID 116 (L): H 7.872 7.872 8.605 -0.734 RESID 117 (L): N 129.470 129.470 125.620 3.850 RESID 117 (L): HA 4.922 4.922 4.851 0.071 RESID 117 (L): C 173.512 173.512 175.138 -1.626 RESID 117 (L): CA 51.061 51.061 52.141 -1.080 RESID 117 (L): CB 43.824 43.824 43.243 0.581 RESID 117 (L): H 9.331 9.331 8.440 0.891 RESID 118 (P): HA 5.167 5.167 4.608 0.559 RESID 118 (P): C 176.784 176.784 176.155 0.629 RESID 118 (P): CA 61.019 61.019 62.920 -1.901 RESID 118 (P): CB 32.806 32.806 32.215 0.591 RESID 119 (V): N 114.345 114.345 115.598 -1.253 RESID 119 (V): HA 4.507 4.507 4.335 0.172 RESID 119 (V): C 174.881 174.881 174.345 0.536 RESID 119 (V): CA 59.150 59.150 60.502 -1.352 RESID 119 (V): CB 36.847 36.847 32.675 4.171 RESID 119 (V): H 8.775 8.775 8.644 0.131 RESID 120 (A): N 121.458 121.458 120.464 0.994 RESID 120 (A): HA 4.335 4.335 4.512 -0.177 RESID 120 (A): C 177.637 177.637 175.502 2.135 RESID 120 (A): CA 52.662 52.662 52.218 0.444 RESID 120 (A): CB 19.817 19.817 19.684 0.133 RESID 120 (A): H 8.740 8.740 8.080 0.660 RESID 121 (S): N 106.201 106.201 112.478 -6.277 RESID 121 (S): HA 4.523 4.523 4.616 -0.093 RESID 121 (S): C 173.940 173.940 175.345 -1.405 RESID 121 (S): CA 56.668 56.668 56.857 -0.189 RESID 121 (S): CB 66.057 66.057 65.150 0.907 RESID 121 (S): H 7.147 7.147 7.744 -0.597 RESID 122 (Q): N 120.942 120.942 120.159 0.783 RESID 122 (Q): HA 4.063 4.063 4.341 -0.278 RESID 122 (Q): C 178.350 178.350 177.946 0.404 RESID 122 (Q): CA 59.436 59.436 58.610 0.826 RESID 122 (Q): CB 29.018 29.018 29.119 -0.101 RESID 122 (Q): H 9.055 9.055 8.733 0.322 RESID 123 (M): N 118.978 118.978 119.859 -0.881 RESID 123 (M): HA 3.947 3.947 4.234 -0.287 RESID 123 (M): C 179.161 179.161 178.689 0.472 RESID 123 (M): CA 58.802 58.802 59.050 -0.249 RESID 123 (M): CB 31.305 31.305 32.646 -1.341 RESID 123 (M): H 7.950 7.950 8.087 -0.137 RESID 124 (E): N 121.747 121.747 119.284 2.463 RESID 124 (E): HA 3.897 3.897 3.888 0.009 RESID 124 (E): C 179.272 179.272 178.762 0.510 RESID 124 (E): CA 59.686 59.686 60.085 -0.399 RESID 124 (E): CB 29.943 29.943 28.756 1.187 RESID 124 (E): H 7.729 7.729 7.890 -0.161 RESID 125 (A): N 121.208 121.208 121.866 -0.658 RESID 125 (A): HA 3.827 3.827 3.963 -0.136 RESID 125 (A): C 178.068 178.068 179.346 -1.278 RESID 125 (A): CA 54.330 54.330 55.509 -1.179 RESID 125 (A): CB 19.232 19.232 18.405 0.827 RESID 125 (A): H 8.083 8.083 7.779 0.304 RESID 126 (S): N 114.095 114.095 114.724 -0.629 RESID 126 (S): HA 3.527 3.527 4.037 -0.510 RESID 126 (S): C 175.129 175.129 176.896 -1.767 RESID 126 (S): CA 62.161 62.161 61.545 0.616 RESID 126 (S): CB 69.705 69.705 62.931 6.774 RESID 126 (S): H 7.975 7.975 7.971 0.004 RESID 127 (C): N 119.210 119.210 120.070 -0.860 RESID 127 (C): HA 3.819 3.819 4.271 -0.452 RESID 127 (C): C 177.016 177.016 176.572 0.444 RESID 127 (C): CA 62.351 62.351 62.826 -0.475 RESID 127 (C): CB 26.714 26.714 27.211 -0.497 RESID 127 (C): H 6.869 6.869 8.661 -1.792 RESID 128 (L): N 122.342 122.342 121.883 0.459 RESID 128 (L): HA 3.947 3.947 4.101 -0.154 RESID 128 (L): C 178.010 178.010 178.998 -0.988 RESID 128 (L): CA 57.860 57.860 58.266 -0.406 RESID 128 (L): CB 41.951 41.951 42.209 -0.258 RESID 128 (L): H 7.527 7.527 8.532 -1.005 RESID 129 (V): N 119.021 119.021 119.564 -0.543 RESID 129 (V): HA 3.035 3.035 3.571 -0.536 RESID 129 (V): C 177.035 177.035 177.533 -0.498 RESID 129 (V): CA 67.656 67.656 67.319 0.338 RESID 129 (V): CB 30.898 30.898 31.852 -0.954 RESID 129 (V): H 8.360 8.360 8.754 -0.394 RESID 130 (I): N 117.913 117.913 119.728 -1.815 RESID 130 (I): HA 3.292 3.292 3.547 -0.255 RESID 130 (I): C 177.834 177.834 177.455 0.379 RESID 130 (I): CA 64.592 64.592 65.618 -1.026 RESID 130 (I): CB 36.970 36.970 37.592 -0.622 RESID 130 (I): H 7.331 7.331 7.434 -0.103 RESID 131 (Q): N 120.359 120.359 118.761 1.598 RESID 131 (Q): HA 3.846 3.846 3.964 -0.118 RESID 131 (Q): C 178.708 178.708 177.897 0.811 RESID 131 (Q): CA 59.310 59.310 58.909 0.401 RESID 131 (Q): CB 28.102 28.102 28.469 -0.367 RESID 131 (Q): H 7.505 7.505 7.941 -0.436 RESID 132 (L): N 120.310 120.310 118.581 1.729 RESID 132 (L): HA 3.848 3.848 4.209 -0.361 RESID 132 (L): C 179.854 179.854 178.538 1.316 RESID 132 (L): CA 57.975 57.975 57.217 0.758 RESID 132 (L): CB 41.902 41.902 42.562 -0.660 RESID 132 (L): H 8.270 8.270 7.423 0.847 RESID 133 (V): N 120.909 120.909 120.124 0.785 RESID 133 (V): HA 4.004 4.004 3.570 0.434 RESID 133 (V): C 178.791 178.791 178.080 0.711 RESID 133 (V): CA 58.026 58.026 66.986 -8.960 RESID 133 (V): CB 32.475 32.475 30.979 1.496 RESID 133 (V): H 8.162 8.162 8.185 -0.023 RESID 134 (Q): N 120.073 120.073 118.322 1.751 RESID 134 (Q): HA 3.943 3.943 4.057 -0.114 RESID 134 (Q): C 178.374 178.374 178.323 0.051 RESID 134 (Q): CA 57.164 57.164 59.143 -1.979 RESID 134 (Q): CB 29.632 29.632 28.524 1.107 RESID 134 (Q): H 7.837 7.837 8.578 -0.741 RESID 135 (E): N 118.639 118.639 119.158 -0.519 RESID 135 (E): HA 3.902 3.902 4.160 -0.258 RESID 135 (E): C 177.986 177.986 178.060 -0.074 RESID 135 (E): CA 58.266 58.266 58.356 -0.090 RESID 135 (E): CB 29.593 29.593 29.682 -0.089 RESID 135 (E): H 7.989 7.989 7.425 0.564 RESID 136 (Q): N 118.352 118.352 119.010 -0.658 RESID 136 (Q): HA 3.994 3.994 4.124 -0.130 RESID 136 (Q): C 176.807 176.807 178.318 -1.511 RESID 136 (Q): CA 56.762 56.762 58.413 -1.651 RESID 136 (Q): CB 28.835 28.835 29.064 -0.229 RESID 136 (Q): H 7.845 7.845 7.776 0.069 RESID 137 (T): N 113.953 113.953 114.326 -0.373 RESID 137 (T): HA 4.163 4.163 3.903 0.260 RESID 137 (T): C 174.267 174.267 175.262 -0.995 RESID 137 (T): CA 64.611 64.611 64.606 0.006 RESID 137 (T): CB 69.280 69.280 68.576 0.704 RESID 137 (T): H 7.847 7.847 7.862 -0.015 RESID 138 (K): N 122.289 122.289 121.140 1.149 RESID 138 (K): C 176.119 176.119 176.792 -0.673 RESID 138 (K): CA 56.329 56.329 57.017 -0.688 RESID 138 (K): CB 32.891 32.891 33.095 -0.204 RESID 138 (K): H 7.607 7.607 7.825 -0.218 N HA C CA CB H RESID 3 (K): 4.091 -0.441 -1.018 0.439 -0.319 0.356 RESID 4 (N): 2.901 ----- -0.388 -0.520 1.508 -0.325 RESID 6 (P): ----- -0.195 0.583 0.403 -0.368 ----- RESID 7 (D): -0.545 -0.289 0.585 1.037 0.896 -0.165 RESID 8 (D): 0.966 0.184 -0.105 -0.754 0.734 0.100 RESID 9 (T): 1.983 -0.037 0.153 -1.186 0.105 -0.073 RESID 10 (G): 0.868 ----- -0.757 -0.225 ----- 0.127 RESID 11 (P): ----- -0.267 0.414 0.866 0.563 ----- RESID 12 (V): -1.781 -0.232 -1.921 -1.689 2.372 -0.645 RESID 13 (H): 5.030 -0.370 -1.715 0.346 1.061 0.171 RESID 14 (V): 6.363 -0.069 -0.698 -5.269 1.487 0.104 RESID 15 (P): ----- 0.171 -1.582 -1.757 0.335 ----- RESID 16 (L): 3.371 -0.167 2.485 -0.319 -0.148 0.780 RESID 17 (G): 8.090 ----- 0.129 1.202 ----- 0.814 RESID 18 (H): -3.204 0.386 0.370 0.228 0.091 -0.368 RESID 19 (I): -5.698 -0.184 -0.469 0.921 1.748 0.095 RESID 20 (V): -0.634 -0.319 -1.255 1.456 0.459 -0.947 RESID 21 (A): 5.110 -0.003 -0.657 -1.001 1.517 0.307 RESID 22 (N): -3.014 0.161 0.006 0.666 1.058 0.188 RESID 23 (E): 1.911 -0.153 -2.249 -0.570 0.390 -0.350 RESID 24 (K): -0.863 -0.239 -0.997 -0.620 -1.458 0.812 RESID 25 (W): 0.814 -0.102 1.844 -0.847 0.930 -0.214 RESID 26 (R): 8.469 -1.045 -0.981 1.472 -1.605 0.570 RESID 27 (G): 6.323 ----- 0.454 0.361 ----- 1.156 RESID 28 (S): 0.661 -0.056 -0.192 1.276 0.519 0.058 RESID 29 (Q): 2.646 -0.227 0.517 1.503 -0.716 0.224 RESID 30 (L): -1.876 -0.450 -0.474 2.099 1.124 0.900 RESID 31 (A): -1.703 -0.138 0.301 0.180 0.734 0.144 RESID 32 (Q): 2.071 -0.222 0.570 0.459 0.281 0.522 RESID 33 (E): -2.781 0.014 -0.522 -1.302 0.003 -0.089 RESID 34 (M): -0.067 -0.039 -0.761 -0.905 1.828 -0.088 RESID 35 (Q): 2.377 -0.307 -1.361 1.018 0.634 -0.129 RESID 36 (G): 3.458 ----- -0.181 0.070 ----- -0.413 RESID 37 (K): 1.156 -0.187 -0.385 0.731 -0.546 0.032 RESID 38 (I): -2.789 -0.170 -0.908 0.158 0.562 -0.161 RESID 39 (K): -1.864 -0.321 0.155 -0.341 -0.750 -1.530 RESID 40 (L): -0.059 -0.518 0.890 0.884 -1.191 -0.193 RESID 41 (I): -0.453 -0.087 -0.017 0.269 -0.709 -0.736 RESID 42 (F): 1.666 0.118 0.172 1.180 1.302 0.054 RESID 43 (E): -3.106 -0.039 -0.028 0.063 0.387 -0.018 RESID 44 (D): -0.692 0.018 0.743 -0.050 2.192 -0.013 RESID 45 (G): -3.582 ----- 0.482 1.429 ----- -0.060 RESID 46 (L): -3.062 -0.290 1.045 -0.153 0.689 -0.265 RESID 47 (T): 2.526 -0.135 ----- 4.766 ----- 0.735 RESID 48 (P): ----- 0.008 ----- -0.930 -0.522 ----- RESID 49 (D): -2.183 0.143 -1.174 2.623 1.951 -0.195 RESID 50 (F): -6.712 0.045 0.760 -0.632 1.558 -0.425 RESID 51 (Y): -1.123 -0.077 -0.733 1.573 0.783 1.277 RESID 52 (L): -6.798 -0.074 -0.675 -1.223 -0.490 -0.069 RESID 53 (S): 0.816 -0.304 -0.178 -0.208 0.044 0.690 RESID 54 (N): -2.246 -0.201 -1.165 1.291 -0.801 -0.064 RESID 55 (R): -4.239 0.050 1.083 -0.938 0.038 -0.270 RESID 56 (C): 3.361 0.352 -0.749 0.291 -0.664 -0.861 RESID 57 (C): 1.026 0.560 -12.054 -1.843 0.917 0.095 RESID 58 (I): -1.702 0.012 1.376 -1.635 0.146 0.506 RESID 59 (L): 2.881 -0.090 -2.331 0.459 -4.237 0.502 RESID 60 (Y): 6.867 0.392 1.020 1.200 2.573 1.597 RESID 61 (V): 7.901 0.023 -0.349 1.682 -2.527 0.145 RESID 62 (T): -0.241 -0.852 -0.201 1.059 1.060 0.271 RESID 63 (E): -5.492 -0.008 -0.381 -0.203 0.976 0.289 RESID 64 (A): -1.780 0.020 0.450 -0.230 -0.158 0.351 RESID 65 (D): 0.916 -0.271 -0.338 0.561 0.793 -0.453 RESID 66 (L): -2.503 -0.075 0.517 -0.819 -0.375 0.004 RESID 67 (V): 0.948 -0.531 -0.374 -0.587 0.792 -0.026 RESID 68 (A): -0.291 -0.108 -0.660 -0.723 -0.394 -0.315 RESID 69 (G): -2.132 ----- -1.188 -1.088 ----- -1.001 RESID 70 (N): -4.560 0.151 3.167 -0.347 -0.079 -0.084 RESID 71 (G): 3.722 ----- 2.130 2.365 ----- 0.641 RESID 72 (Y): -5.683 -0.125 -0.258 -0.671 -1.296 -0.247 RESID 73 (R): 0.835 -0.718 -0.215 0.653 -0.719 -1.647 RESID 74 (K): -1.919 -0.193 0.394 -0.026 -0.063 -0.512 RESID 75 (R): -0.172 -0.223 -1.602 0.980 1.679 -0.090 RESID 76 (L): -1.082 -0.478 -0.385 2.098 -0.752 -0.987 RESID 77 (V): -1.415 -0.415 -0.480 0.690 0.614 -0.433 RESID 78 (R): -1.310 -0.191 1.868 0.620 0.309 -0.323 RESID 79 (V): 0.553 -0.319 0.539 0.572 -0.548 -0.253 RESID 80 (R): 4.139 -0.065 0.096 -0.482 -0.937 0.706 RESID 81 (N): -0.237 -0.103 -0.604 -1.260 -0.828 -0.307 RESID 82 (S): 0.907 0.004 0.461 -1.042 -0.047 -0.301 RESID 83 (N): 0.778 -0.332 1.351 0.939 -0.617 -0.382 RESID 84 (N): -2.217 -0.511 -0.308 0.996 -0.452 0.084 RESID 85 (L): -4.242 -0.125 -1.317 -0.659 2.103 -0.704 RESID 86 (K): 2.775 -0.327 -0.723 -0.390 1.464 -0.040 RESID 87 (G): 3.316 ----- -1.077 1.361 ----- 0.731 RESID 88 (I): 8.065 -0.537 -0.479 0.068 -1.459 -0.311 RESID 89 (V): 3.110 0.098 -1.056 -0.231 -1.000 -0.362 RESID 90 (V): 3.039 0.425 -1.415 -0.700 0.551 -0.351 RESID 91 (V): -3.113 0.641 -1.186 -3.736 0.867 -0.574 RESID 92 (E): -1.000 -0.307 -1.583 1.219 -1.625 -1.412 RESID 93 (K): 5.511 -0.079 -2.370 -1.517 1.032 0.706 RESID 94 (T): 1.971 0.083 -0.030 -4.464 2.404 -0.090 RESID 95 (R): -0.069 -0.590 1.571 1.886 -1.193 0.611 RESID 96 (M): -4.792 -0.131 0.142 0.644 0.575 -0.376 RESID 97 (S): -2.301 0.420 0.909 -3.175 2.287 -0.301 RESID 98 (E): 4.427 -0.443 0.671 1.241 -0.130 -0.582 RESID 99 (Q): 0.986 -0.081 -1.201 -0.434 -1.513 0.589 RESID 100 (Y): 3.353 -0.197 -0.056 0.341 -0.069 -0.343 RESID 101 (F): -1.121 -0.442 -0.809 1.881 0.311 -1.313 RESID 102 (P): ----- 0.099 1.280 1.711 -0.267 ----- RESID 103 (A): -1.116 -0.061 0.963 -0.529 0.077 -0.041 RESID 104 (L): 2.030 0.117 0.332 0.484 -0.807 -0.433 RESID 105 (Q): 5.039 -0.234 -1.125 0.851 -0.110 0.674 RESID 106 (K): 0.140 -0.244 -0.827 1.074 0.298 -0.007 RESID 107 (F): -1.458 0.114 -1.500 -1.188 1.431 -0.200 RESID 108 (T): -3.307 -0.658 -2.139 0.836 1.030 -0.251 RESID 109 (V): -3.961 0.228 -0.121 -1.470 0.844 0.505 RESID 110 (L): -0.370 0.268 0.035 0.009 0.455 -0.243 RESID 111 (D): 0.621 -0.084 0.392 0.452 -3.341 -0.365 RESID 112 (L): -1.502 -0.320 0.383 0.600 -1.456 -1.054 RESID 113 (G): 0.832 ----- 0.339 0.906 ----- -1.209 RESID 114 (M): 1.555 0.143 -1.469 -0.756 1.743 0.393 RESID 115 (V): 1.118 -0.510 -1.177 0.870 0.537 -0.869 RESID 116 (L): -0.295 -0.088 -1.210 -0.766 1.878 -0.734 RESID 117 (L): 3.850 0.071 -1.626 -1.080 0.581 0.891 RESID 118 (P): ----- 0.559 0.629 -1.901 0.591 ----- RESID 119 (V): -1.253 0.172 0.536 -1.352 4.171 0.131 RESID 120 (A): 0.994 -0.177 2.135 0.444 0.133 0.660 RESID 121 (S): -6.277 -0.093 -1.405 -0.189 0.907 -0.597 RESID 122 (Q): 0.783 -0.278 0.404 0.826 -0.101 0.322 RESID 123 (M): -0.881 -0.287 0.472 -0.249 -1.341 -0.137 RESID 124 (E): 2.463 0.009 0.510 -0.399 1.187 -0.161 RESID 125 (A): -0.658 -0.136 -1.278 -1.179 0.827 0.304 RESID 126 (S): -0.629 -0.510 -1.767 0.616 6.774 0.004 RESID 127 (C): -0.860 -0.452 0.444 -0.475 -0.497 -1.792 RESID 128 (L): 0.459 -0.154 -0.988 -0.406 -0.258 -1.005 RESID 129 (V): -0.543 -0.536 -0.498 0.338 -0.954 -0.394 RESID 130 (I): -1.815 -0.255 0.379 -1.026 -0.622 -0.103 RESID 131 (Q): 1.598 -0.118 0.811 0.401 -0.367 -0.436 RESID 132 (L): 1.729 -0.361 1.316 0.758 -0.660 0.847 RESID 133 (V): 0.785 0.434 0.711 -8.960 1.496 -0.023 RESID 134 (Q): 1.751 -0.114 0.051 -1.979 1.107 -0.741 RESID 135 (E): -0.519 -0.258 -0.074 -0.090 -0.089 0.564 RESID 136 (Q): -0.658 -0.130 -1.511 -1.651 -0.229 0.069 RESID 137 (T): -0.373 0.260 -0.995 0.006 0.704 -0.015 RESID 138 (K): 1.149 ----- -0.673 -0.688 -0.204 -0.218 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 130 Average Difference: -0.284 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 143 Average Difference: 0.123 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.467 ppm Count: 134 Average Difference: 0.282 +/- 1.445 ppm DATA CS_STAT_INFO CA RMS: 1.504 ppm Count: 136 Average Difference: 0.062 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 126 Average Difference: -0.283 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 130 Average Difference: 0.081 +/- 0.583 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 123.351 -0.273 RESID 2 (E): HA 4.160 4.160 4.339 -0.179 RESID 2 (E): C 175.765 175.765 176.018 -0.253 RESID 2 (E): CA 56.353 56.353 56.624 -0.271 RESID 2 (E): CB 30.041 30.041 30.182 -0.141 RESID 2 (E): H 8.313 8.313 8.373 -0.060 RESID 3 (K): N 124.091 124.091 124.893 -0.802 RESID 3 (K): HA 4.013 4.013 4.555 -0.542 RESID 3 (K): C 174.713 174.713 175.356 -0.643 RESID 3 (K): CA 56.240 56.240 55.764 0.476 RESID 3 (K): CB 33.400 33.400 32.504 0.896 RESID 3 (K): H 8.243 8.243 8.541 -0.298 RESID 4 (N): N 121.184 121.184 119.297 1.887 RESID 4 (N): C 172.940 172.940 174.305 -1.365 RESID 4 (N): CA 50.404 50.404 53.515 -3.111 RESID 4 (N): CB 41.212 41.212 38.330 2.882 RESID 4 (N): H 8.086 8.086 8.443 -0.357 RESID 6 (P): HA 4.222 4.222 4.485 -0.263 RESID 6 (P): C 176.390 176.390 175.818 0.572 RESID 6 (P): CA 63.267 63.267 63.015 0.252 RESID 6 (P): CB 32.008 32.008 31.882 0.126 RESID 7 (D): N 120.412 120.412 127.081 -6.669 RESID 7 (D): HA 4.402 4.402 4.811 -0.409 RESID 7 (D): C 175.911 175.911 175.373 0.538 RESID 7 (D): CA 54.248 54.248 53.664 0.584 RESID 7 (D): CB 41.210 41.210 40.729 0.481 RESID 7 (D): H 8.175 8.175 8.318 -0.143 RESID 8 (D): N 121.448 121.448 118.175 3.273 RESID 8 (D): HA 4.554 4.554 4.367 0.187 RESID 8 (D): C 176.334 176.334 176.184 0.150 RESID 8 (D): CA 54.240 54.240 54.569 -0.329 RESID 8 (D): CB 41.354 41.354 39.877 1.477 RESID 8 (D): H 8.080 8.080 8.134 -0.054 RESID 9 (T): N 114.376 114.376 111.538 2.838 RESID 9 (T): HA 4.170 4.170 4.273 -0.103 RESID 9 (T): C 174.565 174.565 175.308 -0.743 RESID 9 (T): CA 62.018 62.018 62.784 -0.766 RESID 9 (T): CB 69.655 69.655 69.212 0.443 RESID 9 (T): H 7.982 7.982 8.044 -0.062 RESID 10 (G): N 111.726 111.726 110.992 0.734 RESID 10 (G): C 171.287 171.287 173.304 -2.017 RESID 10 (G): CA 44.627 44.627 45.557 -0.930 RESID 10 (G): H 8.051 8.051 8.139 -0.088 RESID 11 (P): HA 4.298 4.298 4.397 -0.099 RESID 11 (P): C 176.417 176.417 176.074 0.343 RESID 11 (P): CA 63.173 63.173 63.416 -0.243 RESID 11 (P): CB 32.419 32.419 30.418 2.001 RESID 12 (V): N 120.990 120.990 121.050 -0.060 RESID 12 (V): HA 3.757 3.757 4.233 -0.476 RESID 12 (V): C 174.604 174.604 175.854 -1.250 RESID 12 (V): CA 61.747 61.747 62.671 -0.924 RESID 12 (V): CB 33.506 33.506 32.931 0.576 RESID 12 (V): H 7.667 7.667 8.018 -0.351 RESID 13 (H): N 123.020 123.020 118.559 4.461 RESID 13 (H): HA 4.387 4.387 4.814 -0.427 RESID 13 (H): C 173.601 173.601 174.318 -0.717 RESID 13 (H): CA 55.731 55.731 55.221 0.510 RESID 13 (H): CB 30.039 30.039 30.046 -0.007 RESID 13 (H): H 8.088 8.088 8.226 -0.138 RESID 14 (V): N 126.633 126.633 119.903 6.730 RESID 14 (V): HA 3.941 3.941 4.214 -0.273 RESID 14 (V): C 173.591 173.591 175.578 -1.987 RESID 14 (V): CA 59.095 59.095 58.704 0.391 RESID 14 (V): CB 32.976 32.976 31.715 1.261 RESID 14 (V): H 8.128 8.128 8.350 -0.222 RESID 15 (P): HA 4.042 4.042 4.269 -0.227 RESID 15 (P): C 175.581 175.581 177.222 -1.641 RESID 15 (P): CA 62.314 62.314 64.719 -2.405 RESID 15 (P): CB 31.352 31.352 31.773 -0.421 RESID 16 (L): N 122.170 122.170 117.212 4.958 RESID 16 (L): HA 4.073 4.073 4.225 -0.152 RESID 16 (L): C 180.683 180.683 176.938 3.745 RESID 16 (L): CA 56.442 56.442 55.084 1.358 RESID 16 (L): CB 41.855 41.855 41.655 0.200 RESID 16 (L): H 8.070 8.070 7.981 0.089 RESID 17 (G): N 114.931 114.931 105.513 9.418 RESID 17 (G): C 173.075 173.075 174.497 -1.422 RESID 17 (G): CA 45.757 45.757 44.724 1.032 RESID 17 (G): H 9.325 9.325 7.216 2.109 RESID 18 (H): N 117.638 117.638 118.862 -1.224 RESID 18 (H): HA 5.386 5.386 4.777 0.609 RESID 18 (H): C 173.186 173.186 175.176 -1.990 RESID 18 (H): CA 54.007 54.007 55.531 -1.524 RESID 18 (H): CB 31.691 31.691 30.427 1.264 RESID 18 (H): H 7.803 7.803 6.695 1.108 RESID 19 (I): N 114.669 114.669 120.507 -5.838 RESID 19 (I): HA 4.372 4.372 4.275 0.097 RESID 19 (I): C 174.449 174.449 175.288 -0.839 RESID 19 (I): CA 60.368 60.368 58.607 1.761 RESID 19 (I): CB 42.044 42.044 39.107 2.937 RESID 19 (I): H 8.059 8.059 8.735 -0.676 RESID 20 (V): N 124.211 124.211 124.944 -0.733 RESID 20 (V): HA 4.730 4.730 4.920 -0.190 RESID 20 (V): C 174.104 174.104 175.326 -1.222 RESID 20 (V): CA 61.322 61.322 60.843 0.479 RESID 20 (V): CB 33.255 33.255 32.802 0.453 RESID 20 (V): H 7.525 7.525 8.030 -0.505 RESID 21 (A): N 131.125 131.125 127.849 3.276 RESID 21 (A): HA 5.095 5.095 5.188 -0.093 RESID 21 (A): C 175.389 175.389 175.902 -0.513 RESID 21 (A): CA 49.175 49.175 50.152 -0.977 RESID 21 (A): CB 24.297 24.297 23.385 0.912 RESID 21 (A): H 9.395 9.395 9.342 0.053 RESID 22 (N): N 120.999 120.999 121.620 -0.621 RESID 22 (N): HA 4.805 4.805 4.846 -0.041 RESID 22 (N): C 176.336 176.336 177.305 -0.969 RESID 22 (N): CA 54.289 54.289 52.656 1.633 RESID 22 (N): CB 39.822 39.822 39.666 0.156 RESID 22 (N): H 8.345 8.345 8.150 0.195 RESID 23 (E): N 128.726 128.726 128.140 0.586 RESID 23 (E): HA 3.927 3.927 3.965 -0.038 RESID 23 (E): C 176.348 176.348 177.618 -1.270 RESID 23 (E): CA 59.171 59.171 59.990 -0.819 RESID 23 (E): CB 30.365 30.365 29.819 0.546 RESID 23 (E): H 7.951 7.951 8.624 -0.673 RESID 24 (K): N 119.166 119.166 118.864 0.302 RESID 24 (K): HA 3.895 3.895 4.138 -0.243 RESID 24 (K): C 176.782 176.782 179.039 -2.257 RESID 24 (K): CA 58.379 58.379 58.705 -0.326 RESID 24 (K): CB 30.846 30.846 32.471 -1.625 RESID 24 (K): H 8.583 8.583 7.822 0.761 RESID 25 (W): N 118.053 118.053 119.547 -1.494 RESID 25 (W): HA 4.326 4.326 4.476 -0.150 RESID 25 (W): C 177.280 177.280 176.498 0.782 RESID 25 (W): CA 56.722 56.722 58.683 -1.961 RESID 25 (W): CB 29.506 29.506 29.667 -0.161 RESID 25 (W): H 8.169 8.169 8.520 -0.351 RESID 26 (R): N 127.838 127.838 118.981 8.857 RESID 26 (R): HA 3.302 3.302 4.136 -0.834 RESID 26 (R): C 177.506 177.506 178.442 -0.936 RESID 26 (R): CA 59.147 59.147 58.059 1.088 RESID 26 (R): CB 29.305 29.305 29.613 -0.308 RESID 26 (R): H 7.879 7.879 7.345 0.534 RESID 27 (G): N 116.455 116.455 108.049 8.406 RESID 27 (G): C 174.037 174.037 174.108 -0.071 RESID 27 (G): CA 45.513 45.513 45.190 0.323 RESID 27 (G): H 8.968 8.968 7.780 1.188 RESID 28 (S): N 115.316 115.316 114.364 0.952 RESID 28 (S): HA 4.357 4.357 4.529 -0.172 RESID 28 (S): C 174.705 174.705 173.865 0.840 RESID 28 (S): CA 58.055 58.055 57.122 0.933 RESID 28 (S): CB 65.852 65.852 65.526 0.326 RESID 28 (S): H 7.718 7.718 7.863 -0.145 RESID 29 (Q): N 124.252 124.252 122.180 2.072 RESID 29 (Q): HA 3.940 3.940 4.101 -0.161 RESID 29 (Q): C 178.221 178.221 177.488 0.733 RESID 29 (Q): CA 59.678 59.678 58.281 1.397 RESID 29 (Q): CB 27.932 27.932 28.779 -0.847 RESID 29 (Q): H 8.987 8.987 8.691 0.296 RESID 30 (L): N 119.516 119.516 121.041 -1.525 RESID 30 (L): HA 3.649 3.649 4.096 -0.447 RESID 30 (L): C 177.674 177.674 178.149 -0.475 RESID 30 (L): CA 59.240 59.240 57.853 1.387 RESID 30 (L): CB 42.377 42.377 41.033 1.344 RESID 30 (L): H 8.469 8.469 7.629 0.840 RESID 31 (A): N 118.887 118.887 120.132 -1.245 RESID 31 (A): HA 3.787 3.787 4.193 -0.406 RESID 31 (A): C 179.914 179.914 180.224 -0.310 RESID 31 (A): CA 55.346 55.346 55.226 0.120 RESID 31 (A): CB 18.725 18.725 18.247 0.478 RESID 31 (A): H 7.965 7.965 8.500 -0.535 RESID 32 (Q): N 119.187 119.187 115.812 3.375 RESID 32 (Q): HA 3.874 3.874 4.411 -0.537 RESID 32 (Q): C 179.160 179.160 177.795 1.365 RESID 32 (Q): CA 59.072 59.072 57.924 1.148 RESID 32 (Q): CB 28.676 28.676 29.105 -0.429 RESID 32 (Q): H 8.292 8.292 7.653 0.639 RESID 33 (E): N 117.845 117.845 118.915 -1.070 RESID 33 (E): HA 3.932 3.932 4.176 -0.244 RESID 33 (E): C 178.487 178.487 179.049 -0.562 RESID 33 (E): CA 57.948 57.948 58.805 -0.857 RESID 33 (E): CB 29.221 29.221 29.756 -0.535 RESID 33 (E): H 8.157 8.157 7.855 0.302 RESID 34 (M): N 116.546 116.546 118.317 -1.771 RESID 34 (M): HA 3.911 3.911 4.308 -0.397 RESID 34 (M): C 176.992 176.992 177.715 -0.723 RESID 34 (M): CA 58.485 58.485 56.161 2.324 RESID 34 (M): CB 34.045 34.045 31.747 2.298 RESID 34 (M): H 7.452 7.452 8.227 -0.775 RESID 35 (Q): N 118.259 118.259 117.746 0.513 RESID 35 (Q): HA 4.219 4.219 4.375 -0.156 RESID 35 (Q): C 176.544 176.544 177.877 -1.333 RESID 35 (Q): CA 58.039 58.039 57.583 0.456 RESID 35 (Q): CB 28.381 28.381 28.777 -0.396 RESID 35 (Q): H 7.605 7.605 7.817 -0.212 RESID 36 (G): N 110.354 110.354 105.763 4.591 RESID 36 (G): C 174.291 174.291 174.920 -0.629 RESID 36 (G): CA 45.517 45.517 45.728 -0.211 RESID 36 (G): H 8.178 8.178 7.669 0.509 RESID 37 (K): N 119.406 119.406 119.208 0.198 RESID 37 (K): HA 4.254 4.254 4.525 -0.271 RESID 37 (K): C 175.387 175.387 176.342 -0.955 RESID 37 (K): CA 57.173 57.173 56.365 0.808 RESID 37 (K): CB 35.261 35.261 34.489 0.772 RESID 37 (K): H 7.837 7.837 7.535 0.302 RESID 38 (I): N 118.201 118.201 119.415 -1.214 RESID 38 (I): HA 4.138 4.138 4.375 -0.237 RESID 38 (I): C 172.937 172.937 173.691 -0.754 RESID 38 (I): CA 59.055 59.055 59.045 0.010 RESID 38 (I): CB 41.631 41.631 41.396 0.235 RESID 38 (I): H 7.821 7.821 8.275 -0.454 RESID 39 (K): N 122.826 122.826 122.407 0.419 RESID 39 (K): HA 4.187 4.187 4.285 -0.098 RESID 39 (K): C 174.751 174.751 174.458 0.293 RESID 39 (K): CA 55.865 55.865 56.379 -0.514 RESID 39 (K): CB 33.007 33.007 33.049 -0.042 RESID 39 (K): H 7.126 7.126 8.589 -1.463 RESID 40 (L): N 124.298 124.298 127.035 -2.737 RESID 40 (L): HA 4.667 4.667 5.246 -0.579 RESID 40 (L): C 176.473 176.473 175.587 0.886 RESID 40 (L): CA 54.607 54.607 53.529 1.078 RESID 40 (L): CB 44.102 44.102 44.930 -0.828 RESID 40 (L): H 8.102 8.102 8.376 -0.274 RESID 41 (I): N 124.128 124.128 125.254 -1.126 RESID 41 (I): HA 4.092 4.092 4.013 0.079 RESID 41 (I): C 174.360 174.360 174.503 -0.143 RESID 41 (I): CA 60.208 60.208 59.915 0.293 RESID 41 (I): CB 40.867 40.867 39.984 0.883 RESID 41 (I): H 8.208 8.208 9.045 -0.837 RESID 42 (F): N 125.226 125.226 123.891 1.335 RESID 42 (F): HA 5.501 5.501 5.588 -0.087 RESID 42 (F): C 176.313 176.313 176.222 0.091 RESID 42 (F): CA 57.720 57.720 56.098 1.622 RESID 42 (F): CB 41.630 41.630 40.485 1.145 RESID 42 (F): H 8.636 8.636 8.373 0.263 RESID 43 (E): N 121.397 121.397 125.095 -3.698 RESID 43 (E): HA 4.643 4.643 4.612 0.031 RESID 43 (E): C 175.211 175.211 175.124 0.087 RESID 43 (E): CA 55.131 55.131 55.216 -0.085 RESID 43 (E): CB 33.367 33.367 33.367 0.000 RESID 43 (E): H 8.589 8.589 8.745 -0.156 RESID 44 (D): N 124.759 124.759 126.148 -1.389 RESID 44 (D): HA 4.708 4.708 4.489 0.219 RESID 44 (D): C 177.308 177.308 177.005 0.303 RESID 44 (D): CA 53.737 53.737 55.126 -1.389 RESID 44 (D): CB 42.365 42.365 41.144 1.221 RESID 44 (D): H 8.729 8.729 8.789 -0.060 RESID 45 (G): N 108.414 108.414 114.222 -5.808 RESID 45 (G): C 174.426 174.426 174.402 0.024 RESID 45 (G): CA 46.367 46.367 44.816 1.551 RESID 45 (G): H 8.564 8.564 8.488 0.076 RESID 46 (L): N 119.025 119.025 122.343 -3.318 RESID 46 (L): HA 4.356 4.356 4.215 0.141 RESID 46 (L): C 177.414 177.414 177.264 0.150 RESID 46 (L): CA 54.189 54.189 55.949 -1.760 RESID 46 (L): CB 43.853 43.853 42.492 1.361 RESID 46 (L): H 7.130 7.130 8.074 -0.944 RESID 47 (T): N 117.926 117.926 114.527 3.399 RESID 47 (T): HA 4.326 4.326 4.473 -0.147 RESID 47 (T): CA 67.458 67.458 62.524 4.934 RESID 47 (T): H 9.042 9.042 8.202 0.840 RESID 48 (P): HA 4.163 4.163 4.199 -0.036 RESID 48 (P): CA 62.301 62.301 62.673 -0.372 RESID 48 (P): CB 31.524 31.524 32.002 -0.478 RESID 49 (D): N 116.671 116.671 117.899 -1.228 RESID 49 (D): HA 4.336 4.336 3.787 0.549 RESID 49 (D): C 174.082 174.082 175.156 -1.074 RESID 49 (D): CA 58.985 58.985 56.084 2.901 RESID 49 (D): CB 43.773 43.773 41.790 1.983 RESID 49 (D): H 7.731 7.731 7.790 -0.059 RESID 50 (F): N 109.227 109.227 115.750 -6.523 RESID 50 (F): HA 5.488 5.488 5.461 0.027 RESID 50 (F): C 175.293 175.293 174.371 0.922 RESID 50 (F): CA 55.516 55.516 56.048 -0.532 RESID 50 (F): CB 43.280 43.280 43.198 0.082 RESID 50 (F): H 7.324 7.324 7.817 -0.493 RESID 51 (Y): N 122.688 122.688 122.501 0.187 RESID 51 (Y): HA 4.717 4.717 4.870 -0.153 RESID 51 (Y): C 174.427 174.427 175.303 -0.876 RESID 51 (Y): CA 59.097 59.097 57.331 1.766 RESID 51 (Y): CB 39.893 39.893 39.660 0.233 RESID 51 (Y): H 9.944 9.944 8.692 1.252 RESID 52 (L): N 121.948 121.948 128.900 -6.952 RESID 52 (L): HA 4.231 4.231 4.150 0.081 RESID 52 (L): C 175.771 175.771 176.348 -0.577 RESID 52 (L): CA 55.320 55.320 57.093 -1.773 RESID 52 (L): CB 42.874 42.874 43.060 -0.186 RESID 52 (L): H 8.225 8.225 8.509 -0.284 RESID 53 (S): N 111.729 111.729 112.391 -0.662 RESID 53 (S): HA 4.267 4.267 4.615 -0.348 RESID 53 (S): C 173.134 173.134 172.931 0.203 RESID 53 (S): CA 56.843 56.843 57.703 -0.860 RESID 53 (S): CB 64.642 64.642 64.478 0.164 RESID 53 (S): H 8.487 8.487 7.784 0.703 RESID 54 (N): N 116.204 116.204 119.125 -2.921 RESID 54 (N): HA 4.388 4.388 4.702 -0.314 RESID 54 (N): C 175.095 175.095 174.204 0.891 RESID 54 (N): CA 55.905 55.905 53.518 2.387 RESID 54 (N): CB 37.761 37.761 39.379 -1.617 RESID 54 (N): H 8.682 8.682 8.560 0.122 RESID 55 (R): N 112.605 112.605 118.691 -6.086 RESID 55 (R): HA 4.607 4.607 4.565 0.042 RESID 55 (R): C 175.506 175.506 173.850 1.656 RESID 55 (R): CA 55.586 55.586 56.051 -0.465 RESID 55 (R): CB 31.688 31.688 32.056 -0.368 RESID 55 (R): H 7.783 7.783 8.059 -0.276 RESID 56 (C): N 122.261 122.261 117.775 4.486 RESID 56 (C): HA 5.194 5.194 4.993 0.201 RESID 56 (C): C 172.619 172.619 172.506 0.113 RESID 56 (C): CA 58.099 58.099 57.947 0.152 RESID 56 (C): CB 28.338 28.338 29.149 -0.812 RESID 56 (C): H 7.379 7.379 8.071 -0.692 RESID 57 (C): N 124.705 124.705 121.778 2.927 RESID 57 (C): HA 5.380 5.380 5.008 0.372 RESID 57 (C): C 160.640 160.640 172.460 -11.820 RESID 57 (C): CA 54.521 54.521 55.867 -1.346 RESID 57 (C): CB 32.506 32.506 31.225 1.281 RESID 57 (C): H 8.980 8.980 8.274 0.706 RESID 58 (I): N 118.279 118.279 119.320 -1.041 RESID 58 (I): HA 5.181 5.181 4.877 0.304 RESID 58 (I): C 175.707 175.707 174.423 1.284 RESID 58 (I): CA 58.535 58.535 60.337 -1.802 RESID 58 (I): CB 41.538 41.538 41.339 0.199 RESID 58 (I): H 8.960 8.960 8.794 0.166 RESID 59 (L): N 130.422 130.422 127.580 2.842 RESID 59 (L): HA 4.716 4.716 4.627 0.089 RESID 59 (L): C 172.275 172.275 174.857 -2.582 RESID 59 (L): CA 53.756 53.756 53.687 0.069 RESID 59 (L): CB 42.530 42.530 45.278 -2.748 RESID 59 (L): H 9.078 9.078 8.342 0.736 RESID 60 (Y): N 129.820 129.820 127.554 2.266 RESID 60 (Y): HA 5.110 5.110 4.635 0.475 RESID 60 (Y): C 174.911 174.911 174.524 0.387 RESID 60 (Y): CA 56.689 56.689 58.205 -1.516 RESID 60 (Y): CB 41.643 41.643 39.316 2.327 RESID 60 (Y): H 10.120 10.120 9.232 0.888 RESID 61 (V): N 132.504 132.504 129.366 3.138 RESID 61 (V): HA 4.232 4.232 4.341 -0.109 RESID 61 (V): C 174.433 174.433 175.345 -0.912 RESID 61 (V): CA 61.641 61.641 60.524 1.117 RESID 61 (V): CB 33.305 33.305 33.781 -0.476 RESID 61 (V): H 8.903 8.903 8.803 0.100 RESID 62 (T): N 116.863 116.863 114.833 2.030 RESID 62 (T): HA 4.024 4.024 4.810 -0.786 RESID 62 (T): C 175.118 175.118 175.926 -0.808 RESID 62 (T): CA 60.650 60.650 59.212 1.438 RESID 62 (T): CB 72.134 72.134 72.104 0.030 RESID 62 (T): H 8.559 8.559 8.892 -0.333 RESID 63 (E): N 120.767 120.767 124.427 -3.660 RESID 63 (E): HA 3.776 3.776 3.870 -0.094 RESID 63 (E): C 177.194 177.194 177.829 -0.635 RESID 63 (E): CA 60.496 60.496 60.217 0.279 RESID 63 (E): CB 30.709 30.709 28.723 1.986 RESID 63 (E): H 9.165 9.165 8.970 0.195 RESID 64 (A): N 119.167 119.167 122.125 -2.958 RESID 64 (A): HA 3.998 3.998 4.058 -0.060 RESID 64 (A): C 180.477 180.477 179.014 1.463 RESID 64 (A): CA 54.912 54.912 54.486 0.426 RESID 64 (A): CB 17.899 17.899 18.134 -0.235 RESID 64 (A): H 7.919 7.919 7.946 -0.027 RESID 65 (D): N 119.995 119.995 118.967 1.028 RESID 65 (D): HA 4.026 4.026 4.288 -0.262 RESID 65 (D): C 177.891 177.891 178.758 -0.867 RESID 65 (D): CA 57.412 57.412 56.181 1.231 RESID 65 (D): CB 41.112 41.112 40.321 0.791 RESID 65 (D): H 7.851 7.851 8.348 -0.497 RESID 66 (L): N 118.585 118.585 122.265 -3.680 RESID 66 (L): HA 3.813 3.813 4.044 -0.231 RESID 66 (L): C 178.892 178.892 178.595 0.297 RESID 66 (L): CA 56.943 56.943 58.122 -1.179 RESID 66 (L): CB 41.700 41.700 42.030 -0.330 RESID 66 (L): H 7.210 7.210 7.373 -0.163 RESID 67 (V): N 117.714 117.714 119.630 -1.916 RESID 67 (V): HA 3.088 3.088 3.682 -0.594 RESID 67 (V): C 177.430 177.430 176.108 1.322 RESID 67 (V): CA 64.392 64.392 65.156 -0.764 RESID 67 (V): CB 31.974 31.974 31.213 0.761 RESID 67 (V): H 7.774 7.774 7.995 -0.221 RESID 68 (A): N 120.210 120.210 120.290 -0.080 RESID 68 (A): HA 3.992 3.992 4.552 -0.560 RESID 68 (A): C 178.127 178.127 177.074 1.053 RESID 68 (A): CA 53.540 53.540 51.625 1.915 RESID 68 (A): CB 18.849 18.849 18.813 0.036 RESID 68 (A): H 7.336 7.336 7.627 -0.291 RESID 69 (G): N 106.149 106.149 108.126 -1.977 RESID 69 (G): C 173.298 173.298 175.065 -1.767 RESID 69 (G): CA 45.057 45.057 47.021 -1.964 RESID 69 (G): H 7.143 7.143 8.144 -1.001 RESID 70 (N): N 118.879 118.879 119.582 -0.703 RESID 70 (N): HA 4.855 4.855 4.315 0.540 RESID 70 (N): C 177.766 177.766 177.208 0.558 RESID 70 (N): CA 52.611 52.611 55.278 -2.667 RESID 70 (N): CB 38.356 38.356 36.876 1.480 RESID 70 (N): H 8.316 8.316 8.325 -0.009 RESID 71 (G): N 114.725 114.725 106.905 7.820 RESID 71 (G): C 176.515 176.515 176.163 0.352 RESID 71 (G): CA 47.575 47.575 45.913 1.663 RESID 71 (G): H 8.812 8.812 7.627 1.185 RESID 72 (Y): N 118.594 118.594 124.162 -5.568 RESID 72 (Y): HA 4.182 4.182 4.186 -0.004 RESID 72 (Y): C 176.205 176.205 177.144 -0.939 RESID 72 (Y): CA 59.287 59.287 60.005 -0.718 RESID 72 (Y): CB 37.305 37.305 38.392 -1.087 RESID 72 (Y): H 8.067 8.067 7.636 0.431 RESID 73 (R): N 119.967 119.967 119.156 0.811 RESID 73 (R): HA 3.261 3.261 3.801 -0.540 RESID 73 (R): C 177.612 177.612 178.397 -0.785 RESID 73 (R): CA 59.984 59.984 59.731 0.253 RESID 73 (R): CB 29.286 29.286 29.892 -0.606 RESID 73 (R): H 6.715 6.715 8.403 -1.688 RESID 74 (K): N 116.928 116.928 117.929 -1.001 RESID 74 (K): HA 3.728 3.728 4.052 -0.324 RESID 74 (K): C 179.161 179.161 179.030 0.131 RESID 74 (K): CA 59.770 59.770 58.699 1.071 RESID 74 (K): CB 32.037 32.037 31.863 0.174 RESID 74 (K): H 7.169 7.169 7.852 -0.683 RESID 75 (R): N 117.727 117.727 119.439 -1.712 RESID 75 (R): HA 3.753 3.753 3.856 -0.103 RESID 75 (R): C 177.176 177.176 178.190 -1.014 RESID 75 (R): CA 59.596 59.596 58.316 1.280 RESID 75 (R): CB 31.110 31.110 28.721 2.389 RESID 75 (R): H 7.511 7.511 7.687 -0.176 RESID 76 (L): N 118.105 118.105 118.667 -0.562 RESID 76 (L): HA 3.575 3.575 3.918 -0.343 RESID 76 (L): C 178.325 178.325 178.522 -0.197 RESID 76 (L): CA 59.496 59.496 57.621 1.875 RESID 76 (L): CB 41.124 41.124 42.062 -0.938 RESID 76 (L): H 6.770 6.770 7.454 -0.684 RESID 77 (V): N 117.854 117.854 120.070 -2.216 RESID 77 (V): HA 3.243 3.243 3.651 -0.408 RESID 77 (V): C 177.335 177.335 178.587 -1.252 RESID 77 (V): CA 66.596 66.596 65.640 0.956 RESID 77 (V): CB 31.703 31.703 31.013 0.690 RESID 77 (V): H 7.800 7.800 7.612 0.188 RESID 78 (R): N 118.783 118.783 119.797 -1.014 RESID 78 (R): HA 3.872 3.872 3.959 -0.087 RESID 78 (R): C 179.484 179.484 178.846 0.638 RESID 78 (R): CA 59.337 59.337 58.840 0.497 RESID 78 (R): CB 29.921 29.921 29.547 0.374 RESID 78 (R): H 7.385 7.385 7.793 -0.408 RESID 79 (V): N 118.747 118.747 118.286 0.461 RESID 79 (V): HA 3.434 3.434 3.719 -0.285 RESID 79 (V): C 177.902 177.902 177.241 0.661 RESID 79 (V): CA 66.771 66.771 66.320 0.451 RESID 79 (V): CB 31.327 31.327 31.838 -0.511 RESID 79 (V): H 7.374 7.374 8.149 -0.775 RESID 80 (R): N 122.868 122.868 120.728 2.140 RESID 80 (R): HA 3.960 3.960 4.451 -0.491 RESID 80 (R): C 177.893 177.893 178.174 -0.281 RESID 80 (R): CA 58.256 58.256 58.441 -0.184 RESID 80 (R): CB 29.141 29.141 30.166 -1.024 RESID 80 (R): H 8.268 8.268 8.625 -0.357 RESID 81 (N): N 115.469 115.469 116.557 -1.088 RESID 81 (N): HA 4.528 4.528 4.551 -0.023 RESID 81 (N): C 175.329 175.329 176.363 -1.034 RESID 81 (N): CA 53.553 53.553 55.395 -1.842 RESID 81 (N): CB 38.358 38.358 38.508 -0.150 RESID 81 (N): H 7.878 7.878 8.077 -0.199 RESID 82 (S): N 117.226 117.226 112.667 4.559 RESID 82 (S): HA 4.350 4.350 4.430 -0.080 RESID 82 (S): C 175.243 175.243 174.476 0.767 RESID 82 (S): CA 59.045 59.045 59.168 -0.123 RESID 82 (S): CB 63.929 63.929 63.835 0.094 RESID 82 (S): H 7.528 7.528 8.227 -0.699 RESID 83 (N): N 121.059 121.059 117.682 3.377 RESID 83 (N): HA 4.402 4.402 4.925 -0.523 RESID 83 (N): C 175.260 175.260 173.322 1.938 RESID 83 (N): CA 54.583 54.583 52.055 2.528 RESID 83 (N): CB 38.909 38.909 40.260 -1.351 RESID 83 (N): H 8.348 8.348 7.871 0.477 RESID 84 (N): N 117.070 117.070 117.506 -0.436 RESID 84 (N): HA 4.422 4.422 4.910 -0.488 RESID 84 (N): C 173.609 173.609 174.296 -0.687 RESID 84 (N): CA 53.753 53.753 53.050 0.703 RESID 84 (N): CB 38.551 38.551 38.843 -0.292 RESID 84 (N): H 8.466 8.466 8.431 0.035 RESID 85 (L): N 119.048 119.048 120.894 -1.846 RESID 85 (L): HA 4.518 4.518 4.621 -0.103 RESID 85 (L): C 175.397 175.397 176.364 -0.967 RESID 85 (L): CA 54.094 54.094 53.807 0.287 RESID 85 (L): CB 44.902 44.902 42.699 2.203 RESID 85 (L): H 7.453 7.453 7.541 -0.088 RESID 86 (K): N 125.959 125.959 119.277 6.682 RESID 86 (K): HA 4.397 4.397 4.496 -0.099 RESID 86 (K): C 175.209 175.209 176.192 -0.983 RESID 86 (K): CA 54.934 54.934 55.943 -1.009 RESID 86 (K): CB 33.581 33.581 32.658 0.923 RESID 86 (K): H 8.242 8.242 8.278 -0.036 RESID 87 (G): N 113.359 113.359 110.068 3.291 RESID 87 (G): C 171.780 171.780 172.404 -0.624 RESID 87 (G): CA 44.894 44.894 43.633 1.260 RESID 87 (G): H 8.840 8.840 8.231 0.609 RESID 88 (I): N 125.743 125.743 120.617 5.126 RESID 88 (I): HA 4.077 4.077 4.849 -0.772 RESID 88 (I): C 174.254 174.254 175.512 -1.258 RESID 88 (I): CA 60.766 60.766 60.749 0.017 RESID 88 (I): CB 40.483 40.483 40.182 0.301 RESID 88 (I): H 8.411 8.411 8.377 0.034 RESID 89 (V): N 129.556 129.556 128.765 0.791 RESID 89 (V): HA 4.762 4.762 4.572 0.190 RESID 89 (V): C 174.205 174.205 175.060 -0.855 RESID 89 (V): CA 61.224 61.224 61.604 -0.380 RESID 89 (V): CB 31.924 31.924 33.186 -1.262 RESID 89 (V): H 8.859 8.859 9.255 -0.396 RESID 90 (V): N 130.678 130.678 126.810 3.868 RESID 90 (V): HA 4.804 4.804 4.486 0.318 RESID 90 (V): C 173.650 173.650 175.047 -1.397 RESID 90 (V): CA 60.478 60.478 61.009 -0.531 RESID 90 (V): CB 33.666 33.666 33.444 0.222 RESID 90 (V): H 8.747 8.747 8.832 -0.085 RESID 91 (V): N 122.793 122.793 122.591 0.202 RESID 91 (V): HA 5.019 5.019 4.401 0.618 RESID 91 (V): C 173.241 173.241 174.528 -1.287 RESID 91 (V): CA 56.898 56.898 60.406 -3.507 RESID 91 (V): CB 35.349 35.349 35.613 -0.264 RESID 91 (V): H 7.758 7.758 8.395 -0.637 RESID 92 (E): N 125.925 125.925 125.099 0.826 RESID 92 (E): HA 4.208 4.208 4.434 -0.226 RESID 92 (E): C 173.665 173.665 175.396 -1.731 RESID 92 (E): CA 55.740 55.740 55.420 0.320 RESID 92 (E): CB 29.433 29.433 31.057 -1.624 RESID 92 (E): H 7.501 7.501 8.028 -0.527 RESID 93 (K): N 132.415 132.415 126.418 5.997 RESID 93 (K): HA 4.033 4.033 4.147 -0.114 RESID 93 (K): C 173.582 173.582 176.363 -2.781 RESID 93 (K): CA 55.460 55.460 57.439 -1.979 RESID 93 (K): CB 33.506 33.506 32.969 0.537 RESID 93 (K): H 9.015 9.015 8.677 0.338 RESID 94 (T): N 118.315 118.315 116.262 2.053 RESID 94 (T): HA 4.600 4.600 4.459 0.141 RESID 94 (T): C 174.933 174.933 174.001 0.932 RESID 94 (T): CA 58.678 58.678 61.981 -3.304 RESID 94 (T): CB 72.561 72.561 69.352 3.209 RESID 94 (T): H 8.288 8.288 8.250 0.038 RESID 95 (R): N 119.684 119.684 121.005 -1.321 RESID 95 (R): HA 3.960 3.960 4.661 -0.701 RESID 95 (R): C 178.617 178.617 177.822 0.795 RESID 95 (R): CA 59.240 59.240 56.408 2.832 RESID 95 (R): CB 29.480 29.480 31.043 -1.563 RESID 95 (R): H 8.719 8.719 8.589 0.130 RESID 96 (M): N 115.656 115.656 119.702 -4.046 RESID 96 (M): HA 4.332 4.332 4.628 -0.296 RESID 96 (M): C 177.312 177.312 177.889 -0.577 RESID 96 (M): CA 56.615 56.615 56.395 0.220 RESID 96 (M): CB 32.723 32.723 31.733 0.990 RESID 96 (M): H 7.895 7.895 8.584 -0.689 RESID 97 (S): N 114.024 114.024 117.130 -3.106 RESID 97 (S): HA 4.648 4.648 4.117 0.531 RESID 97 (S): C 176.743 176.743 176.181 0.562 RESID 97 (S): CA 58.484 58.484 61.850 -3.366 RESID 97 (S): CB 65.103 65.103 62.977 2.126 RESID 97 (S): H 8.108 8.108 8.311 -0.203 RESID 98 (E): N 124.701 124.701 119.575 5.126 RESID 98 (E): HA 3.689 3.689 4.032 -0.343 RESID 98 (E): C 178.994 178.994 178.256 0.738 RESID 98 (E): CA 60.482 60.482 59.052 1.430 RESID 98 (E): CB 29.096 29.096 28.593 0.503 RESID 98 (E): H 8.229 8.229 8.960 -0.731 RESID 99 (Q): N 117.637 117.637 116.512 1.125 RESID 99 (Q): HA 4.008 4.008 4.014 -0.006 RESID 99 (Q): C 176.402 176.402 177.448 -1.046 RESID 99 (Q): CA 58.127 58.127 58.424 -0.297 RESID 99 (Q): CB 28.135 28.135 29.486 -1.351 RESID 99 (Q): H 8.464 8.464 7.508 0.956 RESID 100 (Y): N 118.538 118.538 114.427 4.111 RESID 100 (Y): HA 4.512 4.512 4.731 -0.219 RESID 100 (Y): C 176.132 176.132 176.541 -0.409 RESID 100 (Y): CA 58.029 58.029 57.112 0.917 RESID 100 (Y): CB 39.600 39.600 38.896 0.704 RESID 100 (Y): H 7.688 7.688 8.410 -0.722 RESID 101 (F): N 121.713 121.713 122.966 -1.253 RESID 101 (F): HA 4.098 4.098 4.432 -0.334 RESID 101 (F): C 173.115 173.115 173.968 -0.853 RESID 101 (F): CA 63.389 63.389 62.599 0.790 RESID 101 (F): CB 37.438 37.438 37.162 0.276 RESID 101 (F): H 7.916 7.916 9.165 -1.249 RESID 102 (P): HA 4.078 4.078 3.954 0.124 RESID 102 (P): C 179.371 179.371 178.070 1.301 RESID 102 (P): CA 67.173 67.173 65.617 1.556 RESID 102 (P): CB 30.497 30.497 30.756 -0.259 RESID 103 (A): N 119.259 119.259 119.523 -0.264 RESID 103 (A): HA 4.043 4.043 4.040 0.003 RESID 103 (A): C 180.693 180.693 179.783 0.910 RESID 103 (A): CA 54.322 54.322 54.647 -0.325 RESID 103 (A): CB 18.420 18.420 18.167 0.253 RESID 103 (A): H 8.030 8.030 8.342 -0.312 RESID 104 (L): N 121.207 121.207 119.015 2.192 RESID 104 (L): HA 4.164 4.164 4.084 0.080 RESID 104 (L): C 179.295 179.295 178.016 1.279 RESID 104 (L): CA 58.235 58.235 57.552 0.683 RESID 104 (L): CB 41.154 41.154 42.191 -1.036 RESID 104 (L): H 7.161 7.161 7.452 -0.291 RESID 105 (Q): N 123.941 123.941 119.950 3.991 RESID 105 (Q): HA 3.451 3.451 3.874 -0.423 RESID 105 (Q): C 176.984 176.984 178.524 -1.540 RESID 105 (Q): CA 59.986 59.986 58.866 1.120 RESID 105 (Q): CB 27.878 27.878 28.383 -0.505 RESID 105 (Q): H 8.836 8.836 7.599 1.237 RESID 106 (K): N 119.943 119.943 119.452 0.491 RESID 106 (K): HA 3.752 3.752 4.118 -0.366 RESID 106 (K): C 177.834 177.834 179.060 -1.226 RESID 106 (K): CA 60.337 60.337 59.521 0.816 RESID 106 (K): CB 32.380 32.380 32.374 0.006 RESID 106 (K): H 7.692 7.692 8.382 -0.690 RESID 107 (F): N 117.769 117.769 118.717 -0.948 RESID 107 (F): HA 4.378 4.378 4.448 -0.070 RESID 107 (F): C 176.089 176.089 177.521 -1.432 RESID 107 (F): CA 60.327 60.327 60.082 0.245 RESID 107 (F): CB 40.477 40.477 39.468 1.009 RESID 107 (F): H 7.514 7.514 7.676 -0.162 RESID 108 (T): N 112.966 112.966 113.887 -0.921 RESID 108 (T): HA 3.196 3.196 4.019 -0.823 RESID 108 (T): C 174.656 174.656 176.664 -2.008 RESID 108 (T): CA 67.885 67.885 66.175 1.710 RESID 108 (T): CB 69.292 69.292 69.005 0.287 RESID 108 (T): H 8.541 8.541 8.922 -0.381 RESID 109 (V): N 118.515 118.515 122.798 -4.283 RESID 109 (V): HA 3.953 3.953 3.799 0.154 RESID 109 (V): C 178.009 178.009 178.423 -0.414 RESID 109 (V): CA 65.110 65.110 66.517 -1.407 RESID 109 (V): CB 32.327 32.327 31.293 1.034 RESID 109 (V): H 8.065 8.065 7.974 0.091 RESID 110 (L): N 118.627 118.627 120.011 -1.384 RESID 110 (L): HA 4.157 4.157 3.978 0.179 RESID 110 (L): C 178.351 178.351 178.170 0.181 RESID 110 (L): CA 57.133 57.133 57.890 -0.757 RESID 110 (L): CB 40.985 40.985 41.744 -0.759 RESID 110 (L): H 7.224 7.224 7.646 -0.422 RESID 111 (D): N 119.092 119.092 118.414 0.678 RESID 111 (D): HA 4.325 4.325 4.479 -0.154 RESID 111 (D): C 178.644 178.644 177.546 1.098 RESID 111 (D): CA 57.243 57.243 56.217 1.026 RESID 111 (D): CB 39.330 39.330 41.621 -2.291 RESID 111 (D): H 7.719 7.719 7.590 0.129 RESID 112 (L): N 114.990 114.990 116.676 -1.686 RESID 112 (L): HA 4.044 4.044 4.525 -0.481 RESID 112 (L): C 177.936 177.936 176.792 1.144 RESID 112 (L): CA 55.507 55.507 55.341 0.166 RESID 112 (L): CB 42.142 42.142 44.202 -2.060 RESID 112 (L): H 7.306 7.306 8.166 -0.860 RESID 113 (G): N 108.097 108.097 107.930 0.167 RESID 113 (G): C 175.161 175.161 174.782 0.379 RESID 113 (G): CA 47.080 47.080 46.040 1.040 RESID 113 (G): H 6.651 6.651 7.961 -1.310 RESID 114 (M): N 119.916 119.916 118.447 1.469 RESID 114 (M): HA 4.441 4.441 4.337 0.104 RESID 114 (M): C 174.467 174.467 175.719 -1.252 RESID 114 (M): CA 55.303 55.303 55.798 -0.495 RESID 114 (M): CB 35.820 35.820 34.236 1.583 RESID 114 (M): H 8.107 8.107 7.594 0.513 RESID 115 (V): N 120.592 120.592 119.998 0.594 RESID 115 (V): HA 3.723 3.723 4.279 -0.556 RESID 115 (V): C 173.084 173.084 174.470 -1.386 RESID 115 (V): CA 62.921 62.921 61.337 1.584 RESID 115 (V): CB 33.192 33.192 32.286 0.906 RESID 115 (V): H 7.414 7.414 8.443 -1.029 RESID 116 (L): N 128.303 128.303 129.030 -0.727 RESID 116 (L): HA 5.176 5.176 5.326 -0.150 RESID 116 (L): C 175.304 175.304 176.678 -1.374 RESID 116 (L): CA 53.335 53.335 53.982 -0.647 RESID 116 (L): CB 45.512 45.512 44.388 1.124 RESID 116 (L): H 7.872 7.872 8.546 -0.674 RESID 117 (L): N 129.470 129.470 124.640 4.830 RESID 117 (L): HA 4.922 4.922 4.813 0.109 RESID 117 (L): C 173.512 173.512 174.508 -0.996 RESID 117 (L): CA 51.061 51.061 52.769 -1.708 RESID 117 (L): CB 43.824 43.824 44.990 -1.166 RESID 117 (L): H 9.331 9.331 8.704 0.627 RESID 118 (P): HA 5.167 5.167 4.609 0.558 RESID 118 (P): C 176.784 176.784 176.473 0.311 RESID 118 (P): CA 61.019 61.019 62.937 -1.918 RESID 118 (P): CB 32.806 32.806 32.172 0.634 RESID 119 (V): N 114.345 114.345 120.195 -5.850 RESID 119 (V): HA 4.507 4.507 4.294 0.213 RESID 119 (V): C 174.881 174.881 175.100 -0.219 RESID 119 (V): CA 59.150 59.150 61.191 -2.041 RESID 119 (V): CB 36.847 36.847 32.681 4.166 RESID 119 (V): H 8.775 8.775 8.603 0.172 RESID 120 (A): N 121.458 121.458 118.987 2.471 RESID 120 (A): HA 4.335 4.335 4.480 -0.145 RESID 120 (A): C 177.637 177.637 175.662 1.975 RESID 120 (A): CA 52.662 52.662 52.416 0.246 RESID 120 (A): CB 19.817 19.817 19.730 0.087 RESID 120 (A): H 8.740 8.740 8.237 0.503 RESID 121 (S): N 106.201 106.201 111.325 -5.124 RESID 121 (S): HA 4.523 4.523 4.672 -0.149 RESID 121 (S): C 173.940 173.940 175.356 -1.416 RESID 121 (S): CA 56.668 56.668 57.273 -0.605 RESID 121 (S): CB 66.057 66.057 65.103 0.953 RESID 121 (S): H 7.147 7.147 7.693 -0.546 RESID 122 (Q): N 120.942 120.942 120.326 0.616 RESID 122 (Q): HA 4.063 4.063 4.262 -0.199 RESID 122 (Q): C 178.350 178.350 177.541 0.809 RESID 122 (Q): CA 59.436 59.436 58.716 0.720 RESID 122 (Q): CB 29.018 29.018 28.779 0.239 RESID 122 (Q): H 9.055 9.055 8.772 0.283 RESID 123 (M): N 118.978 118.978 119.533 -0.555 RESID 123 (M): HA 3.947 3.947 4.338 -0.391 RESID 123 (M): C 179.161 179.161 178.386 0.775 RESID 123 (M): CA 58.802 58.802 58.607 0.195 RESID 123 (M): CB 31.305 31.305 32.906 -1.601 RESID 123 (M): H 7.950 7.950 7.653 0.297 RESID 124 (E): N 121.747 121.747 119.283 2.464 RESID 124 (E): HA 3.897 3.897 3.931 -0.034 RESID 124 (E): C 179.272 179.272 178.818 0.454 RESID 124 (E): CA 59.686 59.686 59.940 -0.253 RESID 124 (E): CB 29.943 29.943 29.176 0.767 RESID 124 (E): H 7.729 7.729 8.116 -0.387 RESID 125 (A): N 121.208 121.208 121.968 -0.760 RESID 125 (A): HA 3.827 3.827 4.032 -0.205 RESID 125 (A): C 178.068 178.068 179.303 -1.235 RESID 125 (A): CA 54.330 54.330 55.701 -1.371 RESID 125 (A): CB 19.232 19.232 18.390 0.843 RESID 125 (A): H 8.083 8.083 8.022 0.061 RESID 126 (S): N 114.095 114.095 115.251 -1.156 RESID 126 (S): HA 3.527 3.527 4.135 -0.608 RESID 126 (S): C 175.129 175.129 176.774 -1.645 RESID 126 (S): CA 62.161 62.161 61.248 0.913 RESID 126 (S): CB 69.705 69.705 62.232 7.473 RESID 126 (S): H 7.975 7.975 7.859 0.116 RESID 127 (C): N 119.210 119.210 120.206 -0.996 RESID 127 (C): HA 3.819 3.819 4.305 -0.486 RESID 127 (C): C 177.016 177.016 176.490 0.526 RESID 127 (C): CA 62.351 62.351 61.629 0.722 RESID 127 (C): CB 26.714 26.714 27.611 -0.897 RESID 127 (C): H 6.869 6.869 8.702 -1.833 RESID 128 (L): N 122.342 122.342 123.503 -1.161 RESID 128 (L): HA 3.947 3.947 4.196 -0.249 RESID 128 (L): C 178.010 178.010 178.214 -0.204 RESID 128 (L): CA 57.860 57.860 58.078 -0.218 RESID 128 (L): CB 41.951 41.951 41.797 0.154 RESID 128 (L): H 7.527 7.527 8.540 -1.013 RESID 129 (V): N 119.021 119.021 119.578 -0.557 RESID 129 (V): HA 3.035 3.035 3.595 -0.560 RESID 129 (V): C 177.035 177.035 178.359 -1.324 RESID 129 (V): CA 67.656 67.656 67.218 0.438 RESID 129 (V): CB 30.898 30.898 31.132 -0.234 RESID 129 (V): H 8.360 8.360 8.745 -0.385 RESID 130 (I): N 117.913 117.913 118.644 -0.731 RESID 130 (I): HA 3.292 3.292 3.574 -0.282 RESID 130 (I): C 177.834 177.834 178.016 -0.182 RESID 130 (I): CA 64.592 64.592 64.712 -0.120 RESID 130 (I): CB 36.970 36.970 36.938 0.032 RESID 130 (I): H 7.331 7.331 7.393 -0.062 RESID 131 (Q): N 120.359 120.359 120.057 0.302 RESID 131 (Q): HA 3.846 3.846 4.010 -0.164 RESID 131 (Q): C 178.708 178.708 178.850 -0.142 RESID 131 (Q): CA 59.310 59.310 59.217 0.093 RESID 131 (Q): CB 28.102 28.102 28.407 -0.305 RESID 131 (Q): H 7.505 7.505 7.803 -0.298 RESID 132 (L): N 120.310 120.310 119.386 0.924 RESID 132 (L): HA 3.848 3.848 4.459 -0.611 RESID 132 (L): C 179.854 179.854 178.835 1.019 RESID 132 (L): CA 57.975 57.975 58.202 -0.227 RESID 132 (L): CB 41.902 41.902 42.024 -0.122 RESID 132 (L): H 8.270 8.270 7.962 0.308 RESID 133 (V): N 120.909 120.909 118.096 2.813 RESID 133 (V): HA 4.004 4.004 3.703 0.301 RESID 133 (V): C 178.791 178.791 178.138 0.653 RESID 133 (V): CA 58.026 58.026 64.999 -6.973 RESID 133 (V): CB 32.475 32.475 30.931 1.544 RESID 133 (V): H 8.162 8.162 7.212 0.950 RESID 134 (Q): N 120.073 120.073 119.997 0.076 RESID 134 (Q): HA 3.943 3.943 3.984 -0.041 RESID 134 (Q): C 178.374 178.374 178.558 -0.184 RESID 134 (Q): CA 57.164 57.164 59.196 -2.032 RESID 134 (Q): CB 29.632 29.632 29.050 0.582 RESID 134 (Q): H 7.837 7.837 8.775 -0.938 RESID 135 (E): N 118.639 118.639 118.189 0.450 RESID 135 (E): HA 3.902 3.902 4.075 -0.173 RESID 135 (E): C 177.986 177.986 178.910 -0.924 RESID 135 (E): CA 58.266 58.266 58.862 -0.596 RESID 135 (E): CB 29.593 29.593 29.088 0.505 RESID 135 (E): H 7.989 7.989 8.090 -0.101 RESID 136 (Q): N 118.352 118.352 119.683 -1.331 RESID 136 (Q): HA 3.994 3.994 4.081 -0.087 RESID 136 (Q): C 176.807 176.807 177.560 -0.753 RESID 136 (Q): CA 56.762 56.762 58.275 -1.513 RESID 136 (Q): CB 28.835 28.835 28.680 0.155 RESID 136 (Q): H 7.845 7.845 7.770 0.075 RESID 137 (T): N 113.953 113.953 108.411 5.542 RESID 137 (T): HA 4.163 4.163 4.439 -0.276 RESID 137 (T): C 174.267 174.267 174.377 -0.110 RESID 137 (T): CA 64.611 64.611 60.205 4.406 RESID 137 (T): CB 69.280 69.280 67.836 1.444 RESID 137 (T): H 7.847 7.847 7.526 0.321 RESID 138 (K): N 122.289 122.289 120.672 1.617 RESID 138 (K): C 176.119 176.119 176.360 -0.241 RESID 138 (K): CA 56.329 56.329 56.926 -0.597 RESID 138 (K): CB 32.891 32.891 32.934 -0.043 RESID 138 (K): H 7.607 7.607 7.707 -0.100 N HA C CA CB H RESID 3 (K): -0.802 -0.542 -0.643 0.476 0.896 -0.298 RESID 4 (N): 1.887 ----- -1.365 -3.111 2.882 -0.357 RESID 6 (P): ----- -0.263 0.572 0.252 0.126 ----- RESID 7 (D): -6.669 -0.409 0.538 0.584 0.481 -0.143 RESID 8 (D): 3.273 0.187 0.150 -0.329 1.477 -0.054 RESID 9 (T): 2.838 -0.103 -0.743 -0.766 0.443 -0.062 RESID 10 (G): 0.734 ----- -2.017 -0.930 ----- -0.088 RESID 11 (P): ----- -0.099 0.343 -0.243 2.001 ----- RESID 12 (V): -0.060 -0.476 -1.250 -0.924 0.576 -0.351 RESID 13 (H): 4.461 -0.427 -0.717 0.510 -0.007 -0.138 RESID 14 (V): 6.730 -0.273 -1.987 0.391 1.261 -0.222 RESID 15 (P): ----- -0.227 -1.641 -2.405 -0.421 ----- RESID 16 (L): 4.958 -0.152 3.745 1.358 0.200 0.089 RESID 17 (G): 9.418 ----- -1.422 1.032 ----- 2.109 RESID 18 (H): -1.224 0.609 -1.990 -1.524 1.264 1.108 RESID 19 (I): -5.838 0.097 -0.839 1.761 2.937 -0.676 RESID 20 (V): -0.733 -0.190 -1.222 0.479 0.453 -0.505 RESID 21 (A): 3.276 -0.093 -0.513 -0.977 0.912 0.053 RESID 22 (N): -0.621 -0.041 -0.969 1.633 0.156 0.195 RESID 23 (E): 0.586 -0.038 -1.270 -0.819 0.546 -0.673 RESID 24 (K): 0.302 -0.243 -2.257 -0.326 -1.625 0.761 RESID 25 (W): -1.494 -0.150 0.782 -1.961 -0.161 -0.351 RESID 26 (R): 8.857 -0.834 -0.936 1.088 -0.308 0.534 RESID 27 (G): 8.406 ----- -0.071 0.323 ----- 1.188 RESID 28 (S): 0.952 -0.172 0.840 0.933 0.326 -0.145 RESID 29 (Q): 2.072 -0.161 0.733 1.397 -0.847 0.296 RESID 30 (L): -1.525 -0.447 -0.475 1.387 1.344 0.840 RESID 31 (A): -1.245 -0.406 -0.310 0.120 0.478 -0.535 RESID 32 (Q): 3.375 -0.537 1.365 1.148 -0.429 0.639 RESID 33 (E): -1.070 -0.244 -0.562 -0.857 -0.535 0.302 RESID 34 (M): -1.771 -0.397 -0.723 2.324 2.298 -0.775 RESID 35 (Q): 0.513 -0.156 -1.333 0.456 -0.396 -0.212 RESID 36 (G): 4.591 ----- -0.629 -0.211 ----- 0.509 RESID 37 (K): 0.198 -0.271 -0.955 0.808 0.772 0.302 RESID 38 (I): -1.214 -0.237 -0.754 0.010 0.235 -0.454 RESID 39 (K): 0.419 -0.098 0.293 -0.514 -0.042 -1.463 RESID 40 (L): -2.737 -0.579 0.886 1.078 -0.828 -0.274 RESID 41 (I): -1.126 0.079 -0.143 0.293 0.883 -0.837 RESID 42 (F): 1.335 -0.087 0.091 1.622 1.145 0.263 RESID 43 (E): -3.698 0.031 0.087 -0.085 0.000 -0.156 RESID 44 (D): -1.389 0.219 0.303 -1.389 1.221 -0.060 RESID 45 (G): -5.808 ----- 0.024 1.551 ----- 0.076 RESID 46 (L): -3.318 0.141 0.150 -1.760 1.361 -0.944 RESID 47 (T): 3.399 -0.147 ----- 4.934 ----- 0.840 RESID 48 (P): ----- -0.036 ----- -0.372 -0.478 ----- RESID 49 (D): -1.228 0.549 -1.074 2.901 1.983 -0.059 RESID 50 (F): -6.523 0.027 0.922 -0.532 0.082 -0.493 RESID 51 (Y): 0.187 -0.153 -0.876 1.766 0.233 1.252 RESID 52 (L): -6.952 0.081 -0.577 -1.773 -0.186 -0.284 RESID 53 (S): -0.662 -0.348 0.203 -0.860 0.164 0.703 RESID 54 (N): -2.921 -0.314 0.891 2.387 -1.617 0.122 RESID 55 (R): -6.086 0.042 1.656 -0.465 -0.368 -0.276 RESID 56 (C): 4.486 0.201 0.113 0.152 -0.812 -0.692 RESID 57 (C): 2.927 0.372 -11.820 -1.346 1.281 0.706 RESID 58 (I): -1.041 0.304 1.284 -1.802 0.199 0.166 RESID 59 (L): 2.842 0.089 -2.582 0.069 -2.748 0.736 RESID 60 (Y): 2.266 0.475 0.387 -1.516 2.327 0.888 RESID 61 (V): 3.138 -0.109 -0.912 1.117 -0.476 0.100 RESID 62 (T): 2.030 -0.786 -0.808 1.438 0.030 -0.333 RESID 63 (E): -3.660 -0.094 -0.635 0.279 1.986 0.195 RESID 64 (A): -2.958 -0.060 1.463 0.426 -0.235 -0.027 RESID 65 (D): 1.028 -0.262 -0.867 1.231 0.791 -0.497 RESID 66 (L): -3.680 -0.231 0.297 -1.179 -0.330 -0.163 RESID 67 (V): -1.916 -0.594 1.322 -0.764 0.761 -0.221 RESID 68 (A): -0.080 -0.560 1.053 1.915 0.036 -0.291 RESID 69 (G): -1.977 ----- -1.767 -1.964 ----- -1.001 RESID 70 (N): -0.703 0.540 0.558 -2.667 1.480 -0.009 RESID 71 (G): 7.820 ----- 0.352 1.663 ----- 1.185 RESID 72 (Y): -5.568 -0.004 -0.939 -0.718 -1.087 0.431 RESID 73 (R): 0.811 -0.540 -0.785 0.253 -0.606 -1.688 RESID 74 (K): -1.001 -0.324 0.131 1.071 0.174 -0.683 RESID 75 (R): -1.712 -0.103 -1.014 1.280 2.389 -0.176 RESID 76 (L): -0.562 -0.343 -0.197 1.875 -0.938 -0.684 RESID 77 (V): -2.216 -0.408 -1.252 0.956 0.690 0.188 RESID 78 (R): -1.014 -0.087 0.638 0.497 0.374 -0.408 RESID 79 (V): 0.461 -0.285 0.661 0.451 -0.511 -0.775 RESID 80 (R): 2.140 -0.491 -0.281 -0.184 -1.024 -0.357 RESID 81 (N): -1.088 -0.023 -1.034 -1.842 -0.150 -0.199 RESID 82 (S): 4.559 -0.080 0.767 -0.123 0.094 -0.699 RESID 83 (N): 3.377 -0.523 1.938 2.528 -1.351 0.477 RESID 84 (N): -0.436 -0.488 -0.687 0.703 -0.292 0.035 RESID 85 (L): -1.846 -0.103 -0.967 0.287 2.203 -0.088 RESID 86 (K): 6.682 -0.099 -0.983 -1.009 0.923 -0.036 RESID 87 (G): 3.291 ----- -0.624 1.260 ----- 0.609 RESID 88 (I): 5.126 -0.772 -1.258 0.017 0.301 0.034 RESID 89 (V): 0.791 0.190 -0.855 -0.380 -1.262 -0.396 RESID 90 (V): 3.868 0.318 -1.397 -0.531 0.222 -0.085 RESID 91 (V): 0.202 0.618 -1.287 -3.507 -0.264 -0.637 RESID 92 (E): 0.826 -0.226 -1.731 0.320 -1.624 -0.527 RESID 93 (K): 5.997 -0.114 -2.781 -1.979 0.537 0.338 RESID 94 (T): 2.053 0.141 0.932 -3.304 3.209 0.038 RESID 95 (R): -1.321 -0.701 0.795 2.832 -1.563 0.130 RESID 96 (M): -4.046 -0.296 -0.577 0.220 0.990 -0.689 RESID 97 (S): -3.106 0.531 0.562 -3.366 2.126 -0.203 RESID 98 (E): 5.126 -0.343 0.738 1.430 0.503 -0.731 RESID 99 (Q): 1.125 -0.006 -1.046 -0.297 -1.351 0.956 RESID 100 (Y): 4.111 -0.219 -0.409 0.917 0.704 -0.722 RESID 101 (F): -1.253 -0.334 -0.853 0.790 0.276 -1.249 RESID 102 (P): ----- 0.124 1.301 1.556 -0.259 ----- RESID 103 (A): -0.264 0.003 0.910 -0.325 0.253 -0.312 RESID 104 (L): 2.192 0.080 1.279 0.683 -1.036 -0.291 RESID 105 (Q): 3.991 -0.423 -1.540 1.120 -0.505 1.237 RESID 106 (K): 0.491 -0.366 -1.226 0.816 0.006 -0.690 RESID 107 (F): -0.948 -0.070 -1.432 0.245 1.009 -0.162 RESID 108 (T): -0.921 -0.823 -2.008 1.710 0.287 -0.381 RESID 109 (V): -4.283 0.154 -0.414 -1.407 1.034 0.091 RESID 110 (L): -1.384 0.179 0.181 -0.757 -0.759 -0.422 RESID 111 (D): 0.678 -0.154 1.098 1.026 -2.291 0.129 RESID 112 (L): -1.686 -0.481 1.144 0.166 -2.060 -0.860 RESID 113 (G): 0.167 ----- 0.379 1.040 ----- -1.310 RESID 114 (M): 1.469 0.104 -1.252 -0.495 1.583 0.513 RESID 115 (V): 0.594 -0.556 -1.386 1.584 0.906 -1.029 RESID 116 (L): -0.727 -0.150 -1.374 -0.647 1.124 -0.674 RESID 117 (L): 4.830 0.109 -0.996 -1.708 -1.166 0.627 RESID 118 (P): ----- 0.558 0.311 -1.918 0.634 ----- RESID 119 (V): -5.850 0.213 -0.219 -2.041 4.166 0.172 RESID 120 (A): 2.471 -0.145 1.975 0.246 0.087 0.503 RESID 121 (S): -5.124 -0.149 -1.416 -0.605 0.953 -0.546 RESID 122 (Q): 0.616 -0.199 0.809 0.720 0.239 0.283 RESID 123 (M): -0.555 -0.391 0.775 0.195 -1.601 0.297 RESID 124 (E): 2.464 -0.034 0.454 -0.253 0.767 -0.387 RESID 125 (A): -0.760 -0.205 -1.235 -1.371 0.843 0.061 RESID 126 (S): -1.156 -0.608 -1.645 0.913 7.473 0.116 RESID 127 (C): -0.996 -0.486 0.526 0.722 -0.897 -1.833 RESID 128 (L): -1.161 -0.249 -0.204 -0.218 0.154 -1.013 RESID 129 (V): -0.557 -0.560 -1.324 0.438 -0.234 -0.385 RESID 130 (I): -0.731 -0.282 -0.182 -0.120 0.032 -0.062 RESID 131 (Q): 0.302 -0.164 -0.142 0.093 -0.305 -0.298 RESID 132 (L): 0.924 -0.611 1.019 -0.227 -0.122 0.308 RESID 133 (V): 2.813 0.301 0.653 -6.973 1.544 0.950 RESID 134 (Q): 0.076 -0.041 -0.184 -2.032 0.582 -0.938 RESID 135 (E): 0.450 -0.173 -0.924 -0.596 0.505 -0.101 RESID 136 (Q): -1.331 -0.087 -0.753 -1.513 0.155 0.075 RESID 137 (T): 5.542 -0.276 -0.110 4.406 1.444 0.321 RESID 138 (K): 1.617 ----- -0.241 -0.597 -0.043 -0.100 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 130 Average Difference: -0.346 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 143 Average Difference: 0.145 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.491 ppm Count: 134 Average Difference: 0.371 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 136 Average Difference: -0.022 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 126 Average Difference: -0.343 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 130 Average Difference: 0.092 +/- 0.621 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 121.455 1.623 RESID 2 (E): HA 4.160 4.160 4.570 -0.410 RESID 2 (E): C 175.765 175.765 174.699 1.066 RESID 2 (E): CA 56.353 56.353 55.593 0.760 RESID 2 (E): CB 30.041 30.041 30.364 -0.323 RESID 2 (E): H 8.313 8.313 8.634 -0.321 RESID 3 (K): N 124.091 124.091 119.335 4.756 RESID 3 (K): HA 4.013 4.013 4.392 -0.379 RESID 3 (K): C 174.713 174.713 175.053 -0.340 RESID 3 (K): CA 56.240 56.240 56.379 -0.139 RESID 3 (K): CB 33.400 33.400 32.282 1.117 RESID 3 (K): H 8.243 8.243 8.431 -0.188 RESID 4 (N): N 121.184 121.184 118.324 2.860 RESID 4 (N): C 172.940 172.940 172.727 0.213 RESID 4 (N): CA 50.404 50.404 51.110 -0.706 RESID 4 (N): CB 41.212 41.212 37.968 3.244 RESID 4 (N): H 8.086 8.086 7.824 0.262 RESID 6 (P): HA 4.222 4.222 4.464 -0.242 RESID 6 (P): C 176.390 176.390 176.562 -0.172 RESID 6 (P): CA 63.267 63.267 62.717 0.550 RESID 6 (P): CB 32.008 32.008 32.201 -0.193 RESID 7 (D): N 120.412 120.412 119.354 1.058 RESID 7 (D): HA 4.402 4.402 4.534 -0.132 RESID 7 (D): C 175.911 175.911 176.179 -0.268 RESID 7 (D): CA 54.248 54.248 53.427 0.821 RESID 7 (D): CB 41.210 41.210 41.075 0.135 RESID 7 (D): H 8.175 8.175 8.470 -0.295 RESID 8 (D): N 121.448 121.448 120.432 1.016 RESID 8 (D): HA 4.554 4.554 4.220 0.334 RESID 8 (D): C 176.334 176.334 175.873 0.461 RESID 8 (D): CA 54.240 54.240 56.424 -2.184 RESID 8 (D): CB 41.354 41.354 40.045 1.309 RESID 8 (D): H 8.080 8.080 8.327 -0.247 RESID 9 (T): N 114.376 114.376 117.510 -3.134 RESID 9 (T): HA 4.170 4.170 4.016 0.154 RESID 9 (T): C 174.565 174.565 173.795 0.770 RESID 9 (T): CA 62.018 62.018 63.626 -1.608 RESID 9 (T): CB 69.655 69.655 67.625 2.030 RESID 9 (T): H 7.982 7.982 8.174 -0.192 RESID 10 (G): N 111.726 111.726 108.638 3.088 RESID 10 (G): C 171.287 171.287 171.982 -0.695 RESID 10 (G): CA 44.627 44.627 44.795 -0.168 RESID 10 (G): H 8.051 8.051 7.829 0.222 RESID 11 (P): HA 4.298 4.298 4.240 0.058 RESID 11 (P): C 176.417 176.417 176.852 -0.435 RESID 11 (P): CA 63.173 63.173 62.565 0.609 RESID 11 (P): CB 32.419 32.419 32.494 -0.075 RESID 12 (V): N 120.990 120.990 121.088 -0.098 RESID 12 (V): HA 3.757 3.757 4.082 -0.325 RESID 12 (V): C 174.604 174.604 175.413 -0.809 RESID 12 (V): CA 61.747 61.747 62.111 -0.364 RESID 12 (V): CB 33.506 33.506 31.952 1.554 RESID 12 (V): H 7.667 7.667 7.973 -0.306 RESID 13 (H): N 123.020 123.020 119.100 3.920 RESID 13 (H): HA 4.387 4.387 4.552 -0.165 RESID 13 (H): C 173.601 173.601 174.546 -0.945 RESID 13 (H): CA 55.731 55.731 55.754 -0.023 RESID 13 (H): CB 30.039 30.039 30.597 -0.558 RESID 13 (H): H 8.088 8.088 7.331 0.757 RESID 14 (V): N 126.633 126.633 117.428 9.205 RESID 14 (V): HA 3.941 3.941 4.625 -0.684 RESID 14 (V): C 173.591 173.591 174.300 -0.709 RESID 14 (V): CA 59.095 59.095 59.887 -0.792 RESID 14 (V): CB 32.976 32.976 32.868 0.108 RESID 14 (V): H 8.128 8.128 8.372 -0.244 RESID 15 (P): HA 4.042 4.042 4.545 -0.503 RESID 15 (P): C 175.581 175.581 175.546 0.035 RESID 15 (P): CA 62.314 62.314 62.960 -0.646 RESID 15 (P): CB 31.352 31.352 32.912 -1.560 RESID 16 (L): N 122.170 122.170 119.651 2.519 RESID 16 (L): HA 4.073 4.073 4.596 -0.523 RESID 16 (L): C 180.683 180.683 176.517 4.166 RESID 16 (L): CA 56.442 56.442 55.131 1.311 RESID 16 (L): CB 41.855 41.855 43.719 -1.864 RESID 16 (L): H 8.070 8.070 8.607 -0.537 RESID 17 (G): N 114.931 114.931 106.916 8.015 RESID 17 (G): C 173.075 173.075 172.388 0.687 RESID 17 (G): CA 45.757 45.757 45.109 0.648 RESID 17 (G): H 9.325 9.325 7.886 1.439 RESID 18 (H): N 117.638 117.638 119.094 -1.456 RESID 18 (H): HA 5.386 5.386 5.410 -0.024 RESID 18 (H): C 173.186 173.186 173.056 0.130 RESID 18 (H): CA 54.007 54.007 53.859 0.148 RESID 18 (H): CB 31.691 31.691 32.199 -0.508 RESID 18 (H): H 7.803 7.803 7.791 0.012 RESID 19 (I): N 114.669 114.669 120.420 -5.751 RESID 19 (I): HA 4.372 4.372 4.441 -0.069 RESID 19 (I): C 174.449 174.449 174.598 -0.149 RESID 19 (I): CA 60.368 60.368 59.103 1.265 RESID 19 (I): CB 42.044 42.044 41.057 0.987 RESID 19 (I): H 8.059 8.059 8.387 -0.328 RESID 20 (V): N 124.211 124.211 123.795 0.416 RESID 20 (V): HA 4.730 4.730 4.703 0.027 RESID 20 (V): C 174.104 174.104 174.575 -0.471 RESID 20 (V): CA 61.322 61.322 60.464 0.858 RESID 20 (V): CB 33.255 33.255 34.184 -0.929 RESID 20 (V): H 7.525 7.525 8.054 -0.529 RESID 21 (A): N 131.125 131.125 128.907 2.218 RESID 21 (A): HA 5.095 5.095 5.044 0.051 RESID 21 (A): C 175.389 175.389 175.665 -0.276 RESID 21 (A): CA 49.175 49.175 48.955 0.220 RESID 21 (A): CB 24.297 24.297 21.870 2.426 RESID 21 (A): H 9.395 9.395 9.101 0.294 RESID 22 (N): N 120.999 120.999 121.411 -0.412 RESID 22 (N): HA 4.805 4.805 4.773 0.032 RESID 22 (N): C 176.336 176.336 176.900 -0.564 RESID 22 (N): CA 54.289 54.289 53.078 1.210 RESID 22 (N): CB 39.822 39.822 40.050 -0.228 RESID 22 (N): H 8.345 8.345 8.010 0.335 RESID 23 (E): N 128.726 128.726 127.667 1.059 RESID 23 (E): HA 3.927 3.927 4.165 -0.238 RESID 23 (E): C 176.348 176.348 177.378 -1.030 RESID 23 (E): CA 59.171 59.171 59.710 -0.539 RESID 23 (E): CB 30.365 30.365 29.880 0.485 RESID 23 (E): H 7.951 7.951 8.527 -0.576 RESID 24 (K): N 119.166 119.166 118.409 0.757 RESID 24 (K): HA 3.895 3.895 4.144 -0.249 RESID 24 (K): C 176.782 176.782 177.871 -1.089 RESID 24 (K): CA 58.379 58.379 57.974 0.405 RESID 24 (K): CB 30.846 30.846 32.246 -1.401 RESID 24 (K): H 8.583 8.583 8.067 0.516 RESID 25 (W): N 118.053 118.053 119.837 -1.784 RESID 25 (W): HA 4.326 4.326 4.331 -0.005 RESID 25 (W): C 177.280 177.280 176.596 0.684 RESID 25 (W): CA 56.722 56.722 58.307 -1.585 RESID 25 (W): CB 29.506 29.506 29.942 -0.436 RESID 25 (W): H 8.169 8.169 7.905 0.264 RESID 26 (R): N 127.838 127.838 119.142 8.696 RESID 26 (R): HA 3.302 3.302 4.010 -0.708 RESID 26 (R): C 177.506 177.506 176.307 1.199 RESID 26 (R): CA 59.147 59.147 56.384 2.763 RESID 26 (R): CB 29.305 29.305 29.384 -0.078 RESID 26 (R): H 7.879 7.879 8.039 -0.160 RESID 27 (G): N 116.455 116.455 110.113 6.342 RESID 27 (G): C 174.037 174.037 174.238 -0.201 RESID 27 (G): CA 45.513 45.513 45.324 0.189 RESID 27 (G): H 8.968 8.968 8.921 0.047 RESID 28 (S): N 115.316 115.316 112.687 2.629 RESID 28 (S): HA 4.357 4.357 3.899 0.458 RESID 28 (S): C 174.705 174.705 175.056 -0.351 RESID 28 (S): CA 58.055 58.055 59.635 -1.580 RESID 28 (S): CB 65.852 65.852 62.482 3.370 RESID 28 (S): H 7.718 7.718 7.844 -0.126 RESID 29 (Q): N 124.252 124.252 121.528 2.724 RESID 29 (Q): HA 3.940 3.940 4.011 -0.071 RESID 29 (Q): C 178.221 178.221 177.758 0.463 RESID 29 (Q): CA 59.678 59.678 58.383 1.296 RESID 29 (Q): CB 27.932 27.932 28.347 -0.415 RESID 29 (Q): H 8.987 8.987 8.795 0.192 RESID 30 (L): N 119.516 119.516 120.647 -1.131 RESID 30 (L): HA 3.649 3.649 4.161 -0.512 RESID 30 (L): C 177.674 177.674 177.947 -0.273 RESID 30 (L): CA 59.240 59.240 57.821 1.419 RESID 30 (L): CB 42.377 42.377 41.258 1.119 RESID 30 (L): H 8.469 8.469 7.385 1.084 RESID 31 (A): N 118.887 118.887 120.642 -1.755 RESID 31 (A): HA 3.787 3.787 4.222 -0.435 RESID 31 (A): C 179.914 179.914 179.757 0.157 RESID 31 (A): CA 55.346 55.346 54.773 0.573 RESID 31 (A): CB 18.725 18.725 18.246 0.479 RESID 31 (A): H 7.965 7.965 8.125 -0.160 RESID 32 (Q): N 119.187 119.187 119.099 0.088 RESID 32 (Q): HA 3.874 3.874 4.360 -0.486 RESID 32 (Q): C 179.160 179.160 179.017 0.143 RESID 32 (Q): CA 59.072 59.072 58.780 0.292 RESID 32 (Q): CB 28.676 28.676 28.764 -0.088 RESID 32 (Q): H 8.292 8.292 8.069 0.223 RESID 33 (E): N 117.845 117.845 120.157 -2.312 RESID 33 (E): HA 3.932 3.932 3.989 -0.057 RESID 33 (E): C 178.487 178.487 178.861 -0.374 RESID 33 (E): CA 57.948 57.948 59.180 -1.232 RESID 33 (E): CB 29.221 29.221 29.372 -0.151 RESID 33 (E): H 8.157 8.157 7.947 0.210 RESID 34 (M): N 116.546 116.546 118.118 -1.572 RESID 34 (M): HA 3.911 3.911 3.949 -0.038 RESID 34 (M): C 176.992 176.992 177.531 -0.539 RESID 34 (M): CA 58.485 58.485 59.528 -1.043 RESID 34 (M): CB 34.045 34.045 32.541 1.504 RESID 34 (M): H 7.452 7.452 7.955 -0.503 RESID 35 (Q): N 118.259 118.259 116.020 2.239 RESID 35 (Q): HA 4.219 4.219 4.663 -0.444 RESID 35 (Q): C 176.544 176.544 177.887 -1.343 RESID 35 (Q): CA 58.039 58.039 56.941 1.098 RESID 35 (Q): CB 28.381 28.381 28.309 0.072 RESID 35 (Q): H 7.605 7.605 7.723 -0.118 RESID 36 (G): N 110.354 110.354 106.323 4.031 RESID 36 (G): C 174.291 174.291 174.468 -0.177 RESID 36 (G): CA 45.517 45.517 45.465 0.051 RESID 36 (G): H 8.178 8.178 8.707 -0.529 RESID 37 (K): N 119.406 119.406 118.756 0.650 RESID 37 (K): HA 4.254 4.254 4.499 -0.245 RESID 37 (K): C 175.387 175.387 175.816 -0.429 RESID 37 (K): CA 57.173 57.173 56.755 0.418 RESID 37 (K): CB 35.261 35.261 35.610 -0.349 RESID 37 (K): H 7.837 7.837 7.686 0.151 RESID 38 (I): N 118.201 118.201 119.792 -1.591 RESID 38 (I): HA 4.138 4.138 4.328 -0.190 RESID 38 (I): C 172.937 172.937 173.753 -0.816 RESID 38 (I): CA 59.055 59.055 59.033 0.022 RESID 38 (I): CB 41.631 41.631 41.945 -0.314 RESID 38 (I): H 7.821 7.821 7.886 -0.065 RESID 39 (K): N 122.826 122.826 122.645 0.181 RESID 39 (K): HA 4.187 4.187 4.646 -0.459 RESID 39 (K): C 174.751 174.751 174.556 0.195 RESID 39 (K): CA 55.865 55.865 55.997 -0.132 RESID 39 (K): CB 33.007 33.007 33.452 -0.445 RESID 39 (K): H 7.126 7.126 8.676 -1.550 RESID 40 (L): N 124.298 124.298 126.290 -1.992 RESID 40 (L): HA 4.667 4.667 5.319 -0.652 RESID 40 (L): C 176.473 176.473 175.876 0.597 RESID 40 (L): CA 54.607 54.607 53.505 1.102 RESID 40 (L): CB 44.102 44.102 45.353 -1.251 RESID 40 (L): H 8.102 8.102 8.459 -0.357 RESID 41 (I): N 124.128 124.128 121.970 2.158 RESID 41 (I): HA 4.092 4.092 4.559 -0.467 RESID 41 (I): C 174.360 174.360 174.298 0.062 RESID 41 (I): CA 60.208 60.208 60.245 -0.037 RESID 41 (I): CB 40.867 40.867 41.863 -0.996 RESID 41 (I): H 8.208 8.208 8.595 -0.387 RESID 42 (F): N 125.226 125.226 122.568 2.658 RESID 42 (F): HA 5.501 5.501 5.641 -0.140 RESID 42 (F): C 176.313 176.313 175.987 0.326 RESID 42 (F): CA 57.720 57.720 56.503 1.217 RESID 42 (F): CB 41.630 41.630 41.567 0.063 RESID 42 (F): H 8.636 8.636 8.875 -0.239 RESID 43 (E): N 121.397 121.397 123.902 -2.505 RESID 43 (E): HA 4.643 4.643 4.754 -0.111 RESID 43 (E): C 175.211 175.211 174.928 0.283 RESID 43 (E): CA 55.131 55.131 55.165 -0.034 RESID 43 (E): CB 33.367 33.367 33.800 -0.433 RESID 43 (E): H 8.589 8.589 8.554 0.035 RESID 44 (D): N 124.759 124.759 123.615 1.144 RESID 44 (D): HA 4.708 4.708 4.642 0.066 RESID 44 (D): C 177.308 177.308 176.312 0.996 RESID 44 (D): CA 53.737 53.737 53.739 -0.002 RESID 44 (D): CB 42.365 42.365 40.276 2.089 RESID 44 (D): H 8.729 8.729 8.669 0.060 RESID 45 (G): N 108.414 108.414 110.958 -2.544 RESID 45 (G): C 174.426 174.426 174.256 0.170 RESID 45 (G): CA 46.367 46.367 45.121 1.246 RESID 45 (G): H 8.564 8.564 8.558 0.006 RESID 46 (L): N 119.025 119.025 121.317 -2.292 RESID 46 (L): HA 4.356 4.356 4.406 -0.050 RESID 46 (L): C 177.414 177.414 176.583 0.831 RESID 46 (L): CA 54.189 54.189 54.573 -0.384 RESID 46 (L): CB 43.853 43.853 42.224 1.629 RESID 46 (L): H 7.130 7.130 7.765 -0.635 RESID 47 (T): N 117.926 117.926 110.881 7.045 RESID 47 (T): HA 4.326 4.326 4.557 -0.231 RESID 47 (T): CA 67.458 67.458 62.025 5.433 RESID 47 (T): H 9.042 9.042 8.172 0.870 RESID 48 (P): HA 4.163 4.163 4.153 0.010 RESID 48 (P): CA 62.301 62.301 63.057 -0.756 RESID 48 (P): CB 31.524 31.524 32.575 -1.050 RESID 49 (D): N 116.671 116.671 117.602 -0.931 RESID 49 (D): HA 4.336 4.336 4.388 -0.052 RESID 49 (D): C 174.082 174.082 175.788 -1.706 RESID 49 (D): CA 58.985 58.985 55.861 3.124 RESID 49 (D): CB 43.773 43.773 42.263 1.510 RESID 49 (D): H 7.731 7.731 7.893 -0.162 RESID 50 (F): N 109.227 109.227 116.906 -7.679 RESID 50 (F): HA 5.488 5.488 5.521 -0.033 RESID 50 (F): C 175.293 175.293 174.290 1.003 RESID 50 (F): CA 55.516 55.516 56.638 -1.122 RESID 50 (F): CB 43.280 43.280 43.634 -0.354 RESID 50 (F): H 7.324 7.324 7.933 -0.609 RESID 51 (Y): N 122.688 122.688 121.953 0.735 RESID 51 (Y): HA 4.717 4.717 4.765 -0.048 RESID 51 (Y): C 174.427 174.427 174.400 0.027 RESID 51 (Y): CA 59.097 59.097 57.794 1.303 RESID 51 (Y): CB 39.893 39.893 40.421 -0.528 RESID 51 (Y): H 9.944 9.944 8.686 1.258 RESID 52 (L): N 121.948 121.948 127.484 -5.536 RESID 52 (L): HA 4.231 4.231 4.465 -0.234 RESID 52 (L): C 175.771 175.771 175.930 -0.159 RESID 52 (L): CA 55.320 55.320 54.654 0.666 RESID 52 (L): CB 42.874 42.874 43.934 -1.060 RESID 52 (L): H 8.225 8.225 7.773 0.452 RESID 53 (S): N 111.729 111.729 110.570 1.159 RESID 53 (S): HA 4.267 4.267 4.617 -0.350 RESID 53 (S): C 173.134 173.134 173.139 -0.005 RESID 53 (S): CA 56.843 56.843 57.610 -0.767 RESID 53 (S): CB 64.642 64.642 64.937 -0.295 RESID 53 (S): H 8.487 8.487 7.363 1.124 RESID 54 (N): N 116.204 116.204 120.990 -4.786 RESID 54 (N): HA 4.388 4.388 4.528 -0.140 RESID 54 (N): C 175.095 175.095 175.549 -0.454 RESID 54 (N): CA 55.905 55.905 54.807 1.098 RESID 54 (N): CB 37.761 37.761 38.287 -0.526 RESID 54 (N): H 8.682 8.682 8.921 -0.239 RESID 55 (R): N 112.605 112.605 116.656 -4.051 RESID 55 (R): HA 4.607 4.607 4.380 0.227 RESID 55 (R): C 175.506 175.506 173.911 1.595 RESID 55 (R): CA 55.586 55.586 55.707 -0.121 RESID 55 (R): CB 31.688 31.688 31.771 -0.083 RESID 55 (R): H 7.783 7.783 7.625 0.158 RESID 56 (C): N 122.261 122.261 118.535 3.726 RESID 56 (C): HA 5.194 5.194 5.299 -0.105 RESID 56 (C): C 172.619 172.619 172.412 0.207 RESID 56 (C): CA 58.099 58.099 57.203 0.895 RESID 56 (C): CB 28.338 28.338 29.671 -1.333 RESID 56 (C): H 7.379 7.379 8.557 -1.178 RESID 57 (C): N 124.705 124.705 122.308 2.397 RESID 57 (C): HA 5.380 5.380 5.011 0.369 RESID 57 (C): C 160.640 160.640 172.557 -11.917 RESID 57 (C): CA 54.521 54.521 55.889 -1.368 RESID 57 (C): CB 32.506 32.506 31.732 0.774 RESID 57 (C): H 8.980 8.980 8.256 0.724 RESID 58 (I): N 118.279 118.279 118.640 -0.361 RESID 58 (I): HA 5.181 5.181 5.142 0.039 RESID 58 (I): C 175.707 175.707 174.260 1.447 RESID 58 (I): CA 58.535 58.535 60.185 -1.650 RESID 58 (I): CB 41.538 41.538 41.987 -0.449 RESID 58 (I): H 8.960 8.960 8.573 0.387 RESID 59 (L): N 130.422 130.422 127.094 3.328 RESID 59 (L): HA 4.716 4.716 4.675 0.041 RESID 59 (L): C 172.275 172.275 173.884 -1.609 RESID 59 (L): CA 53.756 53.756 53.926 -0.170 RESID 59 (L): CB 42.530 42.530 46.286 -3.756 RESID 59 (L): H 9.078 9.078 8.918 0.160 RESID 60 (Y): N 129.820 129.820 127.035 2.785 RESID 60 (Y): HA 5.110 5.110 5.100 0.010 RESID 60 (Y): C 174.911 174.911 174.340 0.571 RESID 60 (Y): CA 56.689 56.689 57.165 -0.476 RESID 60 (Y): CB 41.643 41.643 41.249 0.394 RESID 60 (Y): H 10.120 10.120 9.681 0.439 RESID 61 (V): N 132.504 132.504 127.078 5.426 RESID 61 (V): HA 4.232 4.232 4.488 -0.256 RESID 61 (V): C 174.433 174.433 174.897 -0.464 RESID 61 (V): CA 61.641 61.641 60.014 1.627 RESID 61 (V): CB 33.305 33.305 34.824 -1.519 RESID 61 (V): H 8.903 8.903 8.668 0.235 RESID 62 (T): N 116.863 116.863 117.309 -0.446 RESID 62 (T): HA 4.024 4.024 4.754 -0.730 RESID 62 (T): C 175.118 175.118 175.395 -0.277 RESID 62 (T): CA 60.650 60.650 59.241 1.409 RESID 62 (T): CB 72.134 72.134 71.131 1.003 RESID 62 (T): H 8.559 8.559 8.635 -0.076 RESID 63 (E): N 120.767 120.767 128.148 -7.381 RESID 63 (E): HA 3.776 3.776 3.979 -0.203 RESID 63 (E): C 177.194 177.194 177.602 -0.408 RESID 63 (E): CA 60.496 60.496 59.749 0.747 RESID 63 (E): CB 30.709 30.709 28.892 1.817 RESID 63 (E): H 9.165 9.165 8.916 0.249 RESID 64 (A): N 119.167 119.167 121.279 -2.112 RESID 64 (A): HA 3.998 3.998 4.043 -0.045 RESID 64 (A): C 180.477 180.477 178.849 1.628 RESID 64 (A): CA 54.912 54.912 54.242 0.670 RESID 64 (A): CB 17.899 17.899 18.480 -0.581 RESID 64 (A): H 7.919 7.919 7.535 0.384 RESID 65 (D): N 119.995 119.995 118.816 1.179 RESID 65 (D): HA 4.026 4.026 4.528 -0.502 RESID 65 (D): C 177.891 177.891 178.608 -0.717 RESID 65 (D): CA 57.412 57.412 55.722 1.690 RESID 65 (D): CB 41.112 41.112 40.761 0.351 RESID 65 (D): H 7.851 7.851 8.565 -0.714 RESID 66 (L): N 118.585 118.585 121.712 -3.127 RESID 66 (L): HA 3.813 3.813 4.091 -0.278 RESID 66 (L): C 178.892 178.892 178.067 0.825 RESID 66 (L): CA 56.943 56.943 57.571 -0.628 RESID 66 (L): CB 41.700 41.700 42.185 -0.485 RESID 66 (L): H 7.210 7.210 7.222 -0.012 RESID 67 (V): N 117.714 117.714 115.884 1.830 RESID 67 (V): HA 3.088 3.088 3.708 -0.620 RESID 67 (V): C 177.430 177.430 176.785 0.645 RESID 67 (V): CA 64.392 64.392 64.198 0.194 RESID 67 (V): CB 31.974 31.974 31.635 0.339 RESID 67 (V): H 7.774 7.774 7.579 0.195 RESID 68 (A): N 120.210 120.210 122.675 -2.465 RESID 68 (A): HA 3.992 3.992 4.284 -0.292 RESID 68 (A): C 178.127 178.127 177.714 0.413 RESID 68 (A): CA 53.540 53.540 53.256 0.284 RESID 68 (A): CB 18.849 18.849 20.068 -1.219 RESID 68 (A): H 7.336 7.336 7.644 -0.308 RESID 69 (G): N 106.149 106.149 106.827 -0.678 RESID 69 (G): C 173.298 173.298 173.539 -0.241 RESID 69 (G): CA 45.057 45.057 45.547 -0.490 RESID 69 (G): H 7.143 7.143 8.286 -1.143 RESID 70 (N): N 118.879 118.879 116.554 2.325 RESID 70 (N): HA 4.855 4.855 4.758 0.097 RESID 70 (N): C 177.766 177.766 174.257 3.509 RESID 70 (N): CA 52.611 52.611 52.881 -0.270 RESID 70 (N): CB 38.356 38.356 38.830 -0.474 RESID 70 (N): H 8.316 8.316 8.096 0.220 RESID 71 (G): N 114.725 114.725 108.978 5.747 RESID 71 (G): C 176.515 176.515 174.581 1.934 RESID 71 (G): CA 47.575 47.575 45.793 1.782 RESID 71 (G): H 8.812 8.812 7.881 0.931 RESID 72 (Y): N 118.594 118.594 123.939 -5.345 RESID 72 (Y): HA 4.182 4.182 4.363 -0.181 RESID 72 (Y): C 176.205 176.205 176.680 -0.475 RESID 72 (Y): CA 59.287 59.287 59.456 -0.169 RESID 72 (Y): CB 37.305 37.305 38.639 -1.334 RESID 72 (Y): H 8.067 8.067 8.577 -0.510 RESID 73 (R): N 119.967 119.967 119.381 0.586 RESID 73 (R): HA 3.261 3.261 3.874 -0.613 RESID 73 (R): C 177.612 177.612 177.637 -0.025 RESID 73 (R): CA 59.984 59.984 58.979 1.005 RESID 73 (R): CB 29.286 29.286 29.804 -0.518 RESID 73 (R): H 6.715 6.715 8.438 -1.723 RESID 74 (K): N 116.928 116.928 118.462 -1.534 RESID 74 (K): HA 3.728 3.728 4.028 -0.300 RESID 74 (K): C 179.161 179.161 178.840 0.321 RESID 74 (K): CA 59.770 59.770 58.248 1.522 RESID 74 (K): CB 32.037 32.037 32.219 -0.182 RESID 74 (K): H 7.169 7.169 7.444 -0.275 RESID 75 (R): N 117.727 117.727 119.598 -1.871 RESID 75 (R): HA 3.753 3.753 3.919 -0.166 RESID 75 (R): C 177.176 177.176 178.422 -1.246 RESID 75 (R): CA 59.596 59.596 58.511 1.085 RESID 75 (R): CB 31.110 31.110 28.999 2.111 RESID 75 (R): H 7.511 7.511 8.025 -0.514 RESID 76 (L): N 118.105 118.105 118.908 -0.803 RESID 76 (L): HA 3.575 3.575 3.917 -0.342 RESID 76 (L): C 178.325 178.325 178.430 -0.105 RESID 76 (L): CA 59.496 59.496 58.040 1.456 RESID 76 (L): CB 41.124 41.124 41.797 -0.673 RESID 76 (L): H 6.770 6.770 7.152 -0.382 RESID 77 (V): N 117.854 117.854 118.874 -1.020 RESID 77 (V): HA 3.243 3.243 3.536 -0.293 RESID 77 (V): C 177.335 177.335 178.176 -0.841 RESID 77 (V): CA 66.596 66.596 66.867 -0.271 RESID 77 (V): CB 31.703 31.703 31.324 0.379 RESID 77 (V): H 7.800 7.800 7.499 0.301 RESID 78 (R): N 118.783 118.783 119.918 -1.135 RESID 78 (R): HA 3.872 3.872 4.046 -0.174 RESID 78 (R): C 179.484 179.484 178.825 0.659 RESID 78 (R): CA 59.337 59.337 59.327 0.010 RESID 78 (R): CB 29.921 29.921 30.039 -0.118 RESID 78 (R): H 7.385 7.385 7.552 -0.167 RESID 79 (V): N 118.747 118.747 118.673 0.074 RESID 79 (V): HA 3.434 3.434 3.660 -0.226 RESID 79 (V): C 177.902 177.902 177.323 0.579 RESID 79 (V): CA 66.771 66.771 66.285 0.486 RESID 79 (V): CB 31.327 31.327 31.769 -0.442 RESID 79 (V): H 7.374 7.374 7.796 -0.422 RESID 80 (R): N 122.868 122.868 117.598 5.270 RESID 80 (R): HA 3.960 3.960 4.210 -0.250 RESID 80 (R): C 177.893 177.893 177.982 -0.089 RESID 80 (R): CA 58.256 58.256 58.056 0.200 RESID 80 (R): CB 29.141 29.141 30.688 -1.547 RESID 80 (R): H 8.268 8.268 8.256 0.012 RESID 81 (N): N 115.469 115.469 117.742 -2.273 RESID 81 (N): HA 4.528 4.528 4.582 -0.054 RESID 81 (N): C 175.329 175.329 177.034 -1.705 RESID 81 (N): CA 53.553 53.553 54.527 -0.974 RESID 81 (N): CB 38.358 38.358 38.263 0.096 RESID 81 (N): H 7.878 7.878 8.321 -0.443 RESID 82 (S): N 117.226 117.226 114.700 2.526 RESID 82 (S): HA 4.350 4.350 4.247 0.103 RESID 82 (S): C 175.243 175.243 174.549 0.694 RESID 82 (S): CA 59.045 59.045 60.276 -1.231 RESID 82 (S): CB 63.929 63.929 63.428 0.501 RESID 82 (S): H 7.528 7.528 7.981 -0.453 RESID 83 (N): N 121.059 121.059 117.620 3.439 RESID 83 (N): HA 4.402 4.402 4.738 -0.336 RESID 83 (N): C 175.260 175.260 173.160 2.100 RESID 83 (N): CA 54.583 54.583 53.595 0.988 RESID 83 (N): CB 38.909 38.909 38.964 -0.055 RESID 83 (N): H 8.348 8.348 7.492 0.856 RESID 84 (N): N 117.070 117.070 119.052 -1.982 RESID 84 (N): HA 4.422 4.422 4.890 -0.468 RESID 84 (N): C 173.609 173.609 173.579 0.030 RESID 84 (N): CA 53.753 53.753 53.480 0.273 RESID 84 (N): CB 38.551 38.551 38.264 0.287 RESID 84 (N): H 8.466 8.466 8.492 -0.026 RESID 85 (L): N 119.048 119.048 119.665 -0.617 RESID 85 (L): HA 4.518 4.518 4.690 -0.172 RESID 85 (L): C 175.397 175.397 175.828 -0.431 RESID 85 (L): CA 54.094 54.094 52.819 1.275 RESID 85 (L): CB 44.902 44.902 44.247 0.655 RESID 85 (L): H 7.453 7.453 7.619 -0.166 RESID 86 (K): N 125.959 125.959 120.133 5.826 RESID 86 (K): HA 4.397 4.397 4.456 -0.059 RESID 86 (K): C 175.209 175.209 175.553 -0.344 RESID 86 (K): CA 54.934 54.934 56.075 -1.141 RESID 86 (K): CB 33.581 33.581 32.780 0.801 RESID 86 (K): H 8.242 8.242 8.219 0.023 RESID 87 (G): N 113.359 113.359 111.496 1.863 RESID 87 (G): C 171.780 171.780 172.843 -1.063 RESID 87 (G): CA 44.894 44.894 44.198 0.696 RESID 87 (G): H 8.840 8.840 8.303 0.537 RESID 88 (I): N 125.743 125.743 123.442 2.301 RESID 88 (I): HA 4.077 4.077 4.862 -0.785 RESID 88 (I): C 174.254 174.254 175.110 -0.856 RESID 88 (I): CA 60.766 60.766 60.805 -0.039 RESID 88 (I): CB 40.483 40.483 40.068 0.415 RESID 88 (I): H 8.411 8.411 8.230 0.181 RESID 89 (V): N 129.556 129.556 126.631 2.925 RESID 89 (V): HA 4.762 4.762 4.676 0.086 RESID 89 (V): C 174.205 174.205 175.567 -1.362 RESID 89 (V): CA 61.224 61.224 61.121 0.103 RESID 89 (V): CB 31.924 31.924 32.291 -0.367 RESID 89 (V): H 8.859 8.859 8.899 -0.040 RESID 90 (V): N 130.678 130.678 127.867 2.811 RESID 90 (V): HA 4.804 4.804 4.345 0.459 RESID 90 (V): C 173.650 173.650 174.628 -0.978 RESID 90 (V): CA 60.478 60.478 61.351 -0.873 RESID 90 (V): CB 33.666 33.666 32.658 1.008 RESID 90 (V): H 8.747 8.747 9.196 -0.449 RESID 91 (V): N 122.793 122.793 124.354 -1.561 RESID 91 (V): HA 5.019 5.019 4.263 0.756 RESID 91 (V): C 173.241 173.241 174.197 -0.956 RESID 91 (V): CA 56.898 56.898 60.361 -3.463 RESID 91 (V): CB 35.349 35.349 35.674 -0.325 RESID 91 (V): H 7.758 7.758 8.223 -0.465 RESID 92 (E): N 125.925 125.925 126.222 -0.297 RESID 92 (E): HA 4.208 4.208 4.363 -0.155 RESID 92 (E): C 173.665 173.665 174.992 -1.327 RESID 92 (E): CA 55.740 55.740 55.731 0.009 RESID 92 (E): CB 29.433 29.433 31.416 -1.983 RESID 92 (E): H 7.501 7.501 8.041 -0.540 RESID 93 (K): N 132.415 132.415 126.779 5.636 RESID 93 (K): HA 4.033 4.033 4.316 -0.283 RESID 93 (K): C 173.582 173.582 176.001 -2.419 RESID 93 (K): CA 55.460 55.460 56.204 -0.744 RESID 93 (K): CB 33.506 33.506 33.240 0.266 RESID 93 (K): H 9.015 9.015 8.522 0.493 RESID 94 (T): N 118.315 118.315 114.332 3.983 RESID 94 (T): HA 4.600 4.600 4.629 -0.029 RESID 94 (T): C 174.933 174.933 174.304 0.629 RESID 94 (T): CA 58.678 58.678 61.944 -3.265 RESID 94 (T): CB 72.561 72.561 70.328 2.233 RESID 94 (T): H 8.288 8.288 8.099 0.189 RESID 95 (R): N 119.684 119.684 119.060 0.624 RESID 95 (R): HA 3.960 3.960 4.752 -0.792 RESID 95 (R): C 178.617 178.617 177.570 1.047 RESID 95 (R): CA 59.240 59.240 56.200 3.039 RESID 95 (R): CB 29.480 29.480 31.032 -1.552 RESID 95 (R): H 8.719 8.719 8.033 0.686 RESID 96 (M): N 115.656 115.656 120.450 -4.794 RESID 96 (M): HA 4.332 4.332 4.369 -0.037 RESID 96 (M): C 177.312 177.312 177.476 -0.164 RESID 96 (M): CA 56.615 56.615 58.362 -1.747 RESID 96 (M): CB 32.723 32.723 32.261 0.462 RESID 96 (M): H 7.895 7.895 8.577 -0.682 RESID 97 (S): N 114.024 114.024 116.961 -2.937 RESID 97 (S): HA 4.648 4.648 4.328 0.320 RESID 97 (S): C 176.743 176.743 175.898 0.845 RESID 97 (S): CA 58.484 58.484 61.740 -3.256 RESID 97 (S): CB 65.103 65.103 62.625 2.478 RESID 97 (S): H 8.108 8.108 8.430 -0.322 RESID 98 (E): N 124.701 124.701 119.484 5.217 RESID 98 (E): HA 3.689 3.689 4.280 -0.591 RESID 98 (E): C 178.994 178.994 178.192 0.802 RESID 98 (E): CA 60.482 60.482 59.243 1.239 RESID 98 (E): CB 29.096 29.096 28.834 0.262 RESID 98 (E): H 8.229 8.229 8.894 -0.665 RESID 99 (Q): N 117.637 117.637 116.810 0.827 RESID 99 (Q): HA 4.008 4.008 3.983 0.025 RESID 99 (Q): C 176.402 176.402 177.285 -0.883 RESID 99 (Q): CA 58.127 58.127 58.296 -0.169 RESID 99 (Q): CB 28.135 28.135 29.209 -1.074 RESID 99 (Q): H 8.464 8.464 7.742 0.722 RESID 100 (Y): N 118.538 118.538 114.049 4.489 RESID 100 (Y): HA 4.512 4.512 4.744 -0.232 RESID 100 (Y): C 176.132 176.132 176.394 -0.262 RESID 100 (Y): CA 58.029 58.029 57.111 0.918 RESID 100 (Y): CB 39.600 39.600 38.962 0.638 RESID 100 (Y): H 7.688 7.688 7.993 -0.305 RESID 101 (F): N 121.713 121.713 123.676 -1.963 RESID 101 (F): HA 4.098 4.098 4.426 -0.328 RESID 101 (F): C 173.115 173.115 174.477 -1.362 RESID 101 (F): CA 63.389 63.389 60.917 2.472 RESID 101 (F): CB 37.438 37.438 36.362 1.075 RESID 101 (F): H 7.916 7.916 9.141 -1.225 RESID 102 (P): HA 4.078 4.078 3.423 0.655 RESID 102 (P): C 179.371 179.371 178.305 1.066 RESID 102 (P): CA 67.173 67.173 65.219 1.954 RESID 102 (P): CB 30.497 30.497 30.481 0.016 RESID 103 (A): N 119.259 119.259 119.789 -0.530 RESID 103 (A): HA 4.043 4.043 4.108 -0.065 RESID 103 (A): C 180.693 180.693 179.966 0.727 RESID 103 (A): CA 54.322 54.322 54.895 -0.573 RESID 103 (A): CB 18.420 18.420 18.274 0.146 RESID 103 (A): H 8.030 8.030 8.306 -0.276 RESID 104 (L): N 121.207 121.207 119.604 1.603 RESID 104 (L): HA 4.164 4.164 4.158 0.006 RESID 104 (L): C 179.295 179.295 178.287 1.008 RESID 104 (L): CA 58.235 58.235 57.630 0.605 RESID 104 (L): CB 41.154 41.154 42.196 -1.042 RESID 104 (L): H 7.161 7.161 7.582 -0.421 RESID 105 (Q): N 123.941 123.941 120.008 3.933 RESID 105 (Q): HA 3.451 3.451 3.971 -0.520 RESID 105 (Q): C 176.984 176.984 178.498 -1.514 RESID 105 (Q): CA 59.986 59.986 59.089 0.897 RESID 105 (Q): CB 27.878 27.878 28.366 -0.488 RESID 105 (Q): H 8.836 8.836 8.005 0.831 RESID 106 (K): N 119.943 119.943 119.427 0.516 RESID 106 (K): HA 3.752 3.752 4.005 -0.253 RESID 106 (K): C 177.834 177.834 178.672 -0.838 RESID 106 (K): CA 60.337 60.337 59.700 0.637 RESID 106 (K): CB 32.380 32.380 32.312 0.069 RESID 106 (K): H 7.692 7.692 7.928 -0.236 RESID 107 (F): N 117.769 117.769 118.524 -0.755 RESID 107 (F): HA 4.378 4.378 4.227 0.151 RESID 107 (F): C 176.089 176.089 177.970 -1.881 RESID 107 (F): CA 60.327 60.327 62.320 -1.993 RESID 107 (F): CB 40.477 40.477 38.924 1.553 RESID 107 (F): H 7.514 7.514 7.773 -0.259 RESID 108 (T): N 112.966 112.966 115.005 -2.039 RESID 108 (T): HA 3.196 3.196 3.969 -0.773 RESID 108 (T): C 174.656 174.656 176.699 -2.043 RESID 108 (T): CA 67.885 67.885 66.546 1.339 RESID 108 (T): CB 69.292 69.292 67.947 1.345 RESID 108 (T): H 8.541 8.541 8.916 -0.375 RESID 109 (V): N 118.515 118.515 122.101 -3.586 RESID 109 (V): HA 3.953 3.953 3.728 0.225 RESID 109 (V): C 178.009 178.009 178.253 -0.244 RESID 109 (V): CA 65.110 65.110 66.722 -1.612 RESID 109 (V): CB 32.327 32.327 31.434 0.893 RESID 109 (V): H 8.065 8.065 7.881 0.184 RESID 110 (L): N 118.627 118.627 120.098 -1.471 RESID 110 (L): HA 4.157 4.157 3.966 0.191 RESID 110 (L): C 178.351 178.351 178.644 -0.293 RESID 110 (L): CA 57.133 57.133 57.838 -0.705 RESID 110 (L): CB 40.985 40.985 40.748 0.236 RESID 110 (L): H 7.224 7.224 8.263 -1.039 RESID 111 (D): N 119.092 119.092 118.902 0.190 RESID 111 (D): HA 4.325 4.325 4.601 -0.276 RESID 111 (D): C 178.644 178.644 178.051 0.593 RESID 111 (D): CA 57.243 57.243 57.436 -0.193 RESID 111 (D): CB 39.330 39.330 42.155 -2.825 RESID 111 (D): H 7.719 7.719 8.562 -0.843 RESID 112 (L): N 114.990 114.990 117.104 -2.114 RESID 112 (L): HA 4.044 4.044 4.484 -0.440 RESID 112 (L): C 177.936 177.936 177.358 0.578 RESID 112 (L): CA 55.507 55.507 54.350 1.157 RESID 112 (L): CB 42.142 42.142 43.668 -1.526 RESID 112 (L): H 7.306 7.306 8.441 -1.135 RESID 113 (G): N 108.097 108.097 108.285 -0.188 RESID 113 (G): C 175.161 175.161 174.937 0.224 RESID 113 (G): CA 47.080 47.080 46.330 0.750 RESID 113 (G): H 6.651 6.651 7.955 -1.304 RESID 114 (M): N 119.916 119.916 116.679 3.237 RESID 114 (M): HA 4.441 4.441 4.627 -0.186 RESID 114 (M): C 174.467 174.467 175.202 -0.735 RESID 114 (M): CA 55.303 55.303 55.539 -0.236 RESID 114 (M): CB 35.820 35.820 33.876 1.944 RESID 114 (M): H 8.107 8.107 7.446 0.661 RESID 115 (V): N 120.592 120.592 120.815 -0.223 RESID 115 (V): HA 3.723 3.723 4.423 -0.700 RESID 115 (V): C 173.084 173.084 174.181 -1.097 RESID 115 (V): CA 62.921 62.921 61.496 1.425 RESID 115 (V): CB 33.192 33.192 32.981 0.211 RESID 115 (V): H 7.414 7.414 8.106 -0.692 RESID 116 (L): N 128.303 128.303 128.175 0.128 RESID 116 (L): HA 5.176 5.176 4.971 0.205 RESID 116 (L): C 175.304 175.304 176.363 -1.059 RESID 116 (L): CA 53.335 53.335 53.967 -0.632 RESID 116 (L): CB 45.512 45.512 43.753 1.759 RESID 116 (L): H 7.872 7.872 8.627 -0.755 RESID 117 (L): N 129.470 129.470 127.132 2.338 RESID 117 (L): HA 4.922 4.922 4.859 0.063 RESID 117 (L): C 173.512 173.512 174.797 -1.285 RESID 117 (L): CA 51.061 51.061 51.982 -0.921 RESID 117 (L): CB 43.824 43.824 43.459 0.365 RESID 117 (L): H 9.331 9.331 8.287 1.044 RESID 118 (P): HA 5.167 5.167 4.409 0.758 RESID 118 (P): C 176.784 176.784 176.204 0.580 RESID 118 (P): CA 61.019 61.019 62.786 -1.767 RESID 118 (P): CB 32.806 32.806 32.155 0.651 RESID 119 (V): N 114.345 114.345 117.672 -3.327 RESID 119 (V): HA 4.507 4.507 4.381 0.126 RESID 119 (V): C 174.881 174.881 175.185 -0.304 RESID 119 (V): CA 59.150 59.150 60.282 -1.131 RESID 119 (V): CB 36.847 36.847 32.998 3.849 RESID 119 (V): H 8.775 8.775 8.246 0.529 RESID 120 (A): N 121.458 121.458 116.801 4.657 RESID 120 (A): HA 4.335 4.335 4.393 -0.058 RESID 120 (A): C 177.637 177.637 175.295 2.342 RESID 120 (A): CA 52.662 52.662 52.516 0.146 RESID 120 (A): CB 19.817 19.817 19.775 0.042 RESID 120 (A): H 8.740 8.740 8.326 0.414 RESID 121 (S): N 106.201 106.201 112.525 -6.324 RESID 121 (S): HA 4.523 4.523 4.771 -0.248 RESID 121 (S): C 173.940 173.940 175.044 -1.104 RESID 121 (S): CA 56.668 56.668 57.641 -0.973 RESID 121 (S): CB 66.057 66.057 65.761 0.296 RESID 121 (S): H 7.147 7.147 7.831 -0.684 RESID 122 (Q): N 120.942 120.942 120.916 0.026 RESID 122 (Q): HA 4.063 4.063 3.969 0.094 RESID 122 (Q): C 178.350 178.350 177.553 0.797 RESID 122 (Q): CA 59.436 59.436 58.941 0.495 RESID 122 (Q): CB 29.018 29.018 28.189 0.829 RESID 122 (Q): H 9.055 9.055 9.009 0.046 RESID 123 (M): N 118.978 118.978 119.062 -0.084 RESID 123 (M): HA 3.947 3.947 4.087 -0.140 RESID 123 (M): C 179.161 179.161 178.093 1.068 RESID 123 (M): CA 58.802 58.802 59.301 -0.499 RESID 123 (M): CB 31.305 31.305 31.736 -0.431 RESID 123 (M): H 7.950 7.950 8.201 -0.251 RESID 124 (E): N 121.747 121.747 119.226 2.521 RESID 124 (E): HA 3.897 3.897 3.901 -0.004 RESID 124 (E): C 179.272 179.272 178.647 0.625 RESID 124 (E): CA 59.686 59.686 59.682 0.004 RESID 124 (E): CB 29.943 29.943 28.886 1.057 RESID 124 (E): H 7.729 7.729 8.140 -0.411 RESID 125 (A): N 121.208 121.208 122.658 -1.450 RESID 125 (A): HA 3.827 3.827 3.951 -0.124 RESID 125 (A): C 178.068 178.068 179.653 -1.585 RESID 125 (A): CA 54.330 54.330 55.424 -1.094 RESID 125 (A): CB 19.232 19.232 18.366 0.866 RESID 125 (A): H 8.083 8.083 7.687 0.396 RESID 126 (S): N 114.095 114.095 115.167 -1.072 RESID 126 (S): HA 3.527 3.527 3.944 -0.417 RESID 126 (S): C 175.129 175.129 176.878 -1.749 RESID 126 (S): CA 62.161 62.161 61.975 0.186 RESID 126 (S): CB 69.705 69.705 62.816 6.888 RESID 126 (S): H 7.975 7.975 7.948 0.027 RESID 127 (C): N 119.210 119.210 120.143 -0.933 RESID 127 (C): HA 3.819 3.819 4.225 -0.406 RESID 127 (C): C 177.016 177.016 176.488 0.528 RESID 127 (C): CA 62.351 62.351 62.549 -0.198 RESID 127 (C): CB 26.714 26.714 27.454 -0.740 RESID 127 (C): H 6.869 6.869 8.394 -1.525 RESID 128 (L): N 122.342 122.342 122.720 -0.378 RESID 128 (L): HA 3.947 3.947 3.998 -0.051 RESID 128 (L): C 178.010 178.010 178.693 -0.683 RESID 128 (L): CA 57.860 57.860 58.254 -0.394 RESID 128 (L): CB 41.951 41.951 42.357 -0.406 RESID 128 (L): H 7.527 7.527 8.565 -1.038 RESID 129 (V): N 119.021 119.021 118.988 0.033 RESID 129 (V): HA 3.035 3.035 3.486 -0.451 RESID 129 (V): C 177.035 177.035 177.957 -0.922 RESID 129 (V): CA 67.656 67.656 66.722 0.934 RESID 129 (V): CB 30.898 30.898 31.511 -0.612 RESID 129 (V): H 8.360 8.360 8.713 -0.353 RESID 130 (I): N 117.913 117.913 118.574 -0.661 RESID 130 (I): HA 3.292 3.292 3.536 -0.244 RESID 130 (I): C 177.834 177.834 178.050 -0.216 RESID 130 (I): CA 64.592 64.592 64.485 0.107 RESID 130 (I): CB 36.970 36.970 37.069 -0.099 RESID 130 (I): H 7.331 7.331 7.271 0.059 RESID 131 (Q): N 120.359 120.359 119.378 0.981 RESID 131 (Q): HA 3.846 3.846 3.918 -0.072 RESID 131 (Q): C 178.708 178.708 178.391 0.317 RESID 131 (Q): CA 59.310 59.310 59.233 0.077 RESID 131 (Q): CB 28.102 28.102 28.355 -0.253 RESID 131 (Q): H 7.505 7.505 7.816 -0.311 RESID 132 (L): N 120.310 120.310 119.286 1.024 RESID 132 (L): HA 3.848 3.848 3.915 -0.067 RESID 132 (L): C 179.854 179.854 178.712 1.142 RESID 132 (L): CA 57.975 57.975 58.559 -0.584 RESID 132 (L): CB 41.902 41.902 41.852 0.050 RESID 132 (L): H 8.270 8.270 7.905 0.365 RESID 133 (V): N 120.909 120.909 117.919 2.990 RESID 133 (V): HA 4.004 4.004 3.599 0.405 RESID 133 (V): C 178.791 178.791 178.117 0.674 RESID 133 (V): CA 58.026 58.026 66.158 -8.132 RESID 133 (V): CB 32.475 32.475 31.079 1.395 RESID 133 (V): H 8.162 8.162 7.446 0.716 RESID 134 (Q): N 120.073 120.073 120.501 -0.428 RESID 134 (Q): HA 3.943 3.943 3.894 0.049 RESID 134 (Q): C 178.374 178.374 178.672 -0.298 RESID 134 (Q): CA 57.164 57.164 59.323 -2.159 RESID 134 (Q): CB 29.632 29.632 28.505 1.127 RESID 134 (Q): H 7.837 7.837 8.348 -0.511 RESID 135 (E): N 118.639 118.639 117.238 1.401 RESID 135 (E): HA 3.902 3.902 4.145 -0.243 RESID 135 (E): C 177.986 177.986 178.339 -0.353 RESID 135 (E): CA 58.266 58.266 58.792 -0.526 RESID 135 (E): CB 29.593 29.593 29.399 0.194 RESID 135 (E): H 7.989 7.989 8.548 -0.559 RESID 136 (Q): N 118.352 118.352 117.630 0.722 RESID 136 (Q): HA 3.994 3.994 4.229 -0.235 RESID 136 (Q): C 176.807 176.807 178.331 -1.524 RESID 136 (Q): CA 56.762 56.762 58.234 -1.472 RESID 136 (Q): CB 28.835 28.835 29.613 -0.778 RESID 136 (Q): H 7.845 7.845 7.756 0.089 RESID 137 (T): N 113.953 113.953 114.177 -0.224 RESID 137 (T): HA 4.163 4.163 4.109 0.054 RESID 137 (T): C 174.267 174.267 175.614 -1.347 RESID 137 (T): CA 64.611 64.611 65.590 -0.979 RESID 137 (T): CB 69.280 69.280 68.868 0.412 RESID 137 (T): H 7.847 7.847 8.476 -0.629 RESID 138 (K): N 122.289 122.289 121.465 0.824 RESID 138 (K): C 176.119 176.119 175.373 0.746 RESID 138 (K): CA 56.329 56.329 55.064 1.265 RESID 138 (K): CB 32.891 32.891 32.765 0.126 RESID 138 (K): H 7.607 7.607 7.635 -0.028 N HA C CA CB H RESID 3 (K): 4.756 -0.379 -0.340 -0.139 1.117 -0.188 RESID 4 (N): 2.860 ----- 0.213 -0.706 3.244 0.262 RESID 6 (P): ----- -0.242 -0.172 0.550 -0.193 ----- RESID 7 (D): 1.058 -0.132 -0.268 0.821 0.135 -0.295 RESID 8 (D): 1.016 0.334 0.461 -2.184 1.309 -0.247 RESID 9 (T): -3.134 0.154 0.770 -1.608 2.030 -0.192 RESID 10 (G): 3.088 ----- -0.695 -0.168 ----- 0.222 RESID 11 (P): ----- 0.058 -0.435 0.609 -0.075 ----- RESID 12 (V): -0.098 -0.325 -0.809 -0.364 1.554 -0.306 RESID 13 (H): 3.920 -0.165 -0.945 -0.023 -0.558 0.757 RESID 14 (V): 9.205 -0.684 -0.709 -0.792 0.108 -0.244 RESID 15 (P): ----- -0.503 0.035 -0.646 -1.560 ----- RESID 16 (L): 2.519 -0.523 4.166 1.311 -1.864 -0.537 RESID 17 (G): 8.015 ----- 0.687 0.648 ----- 1.439 RESID 18 (H): -1.456 -0.024 0.130 0.148 -0.508 0.012 RESID 19 (I): -5.751 -0.069 -0.149 1.265 0.987 -0.328 RESID 20 (V): 0.416 0.027 -0.471 0.858 -0.929 -0.529 RESID 21 (A): 2.218 0.051 -0.276 0.220 2.426 0.294 RESID 22 (N): -0.412 0.032 -0.564 1.210 -0.228 0.335 RESID 23 (E): 1.059 -0.238 -1.030 -0.539 0.485 -0.576 RESID 24 (K): 0.757 -0.249 -1.089 0.405 -1.401 0.516 RESID 25 (W): -1.784 -0.005 0.684 -1.585 -0.436 0.264 RESID 26 (R): 8.696 -0.708 1.199 2.763 -0.078 -0.160 RESID 27 (G): 6.342 ----- -0.201 0.189 ----- 0.047 RESID 28 (S): 2.629 0.458 -0.351 -1.580 3.370 -0.126 RESID 29 (Q): 2.724 -0.071 0.463 1.296 -0.415 0.192 RESID 30 (L): -1.131 -0.512 -0.273 1.419 1.119 1.084 RESID 31 (A): -1.755 -0.435 0.157 0.573 0.479 -0.160 RESID 32 (Q): 0.088 -0.486 0.143 0.292 -0.088 0.223 RESID 33 (E): -2.312 -0.057 -0.374 -1.232 -0.151 0.210 RESID 34 (M): -1.572 -0.038 -0.539 -1.043 1.504 -0.503 RESID 35 (Q): 2.239 -0.444 -1.343 1.098 0.072 -0.118 RESID 36 (G): 4.031 ----- -0.177 0.051 ----- -0.529 RESID 37 (K): 0.650 -0.245 -0.429 0.418 -0.349 0.151 RESID 38 (I): -1.591 -0.190 -0.816 0.022 -0.314 -0.065 RESID 39 (K): 0.181 -0.459 0.195 -0.132 -0.445 -1.550 RESID 40 (L): -1.992 -0.652 0.597 1.102 -1.251 -0.357 RESID 41 (I): 2.158 -0.467 0.062 -0.037 -0.996 -0.387 RESID 42 (F): 2.658 -0.140 0.326 1.217 0.063 -0.239 RESID 43 (E): -2.505 -0.111 0.283 -0.034 -0.433 0.035 RESID 44 (D): 1.144 0.066 0.996 -0.002 2.089 0.060 RESID 45 (G): -2.544 ----- 0.170 1.246 ----- 0.006 RESID 46 (L): -2.292 -0.050 0.831 -0.384 1.629 -0.635 RESID 47 (T): 7.045 -0.231 ----- 5.433 ----- 0.870 RESID 48 (P): ----- 0.010 ----- -0.756 -1.050 ----- RESID 49 (D): -0.931 -0.052 -1.706 3.124 1.510 -0.162 RESID 50 (F): -7.679 -0.033 1.003 -1.122 -0.354 -0.609 RESID 51 (Y): 0.735 -0.048 0.027 1.303 -0.528 1.258 RESID 52 (L): -5.536 -0.234 -0.159 0.666 -1.060 0.452 RESID 53 (S): 1.159 -0.350 -0.005 -0.767 -0.295 1.124 RESID 54 (N): -4.786 -0.140 -0.454 1.098 -0.526 -0.239 RESID 55 (R): -4.051 0.227 1.595 -0.121 -0.083 0.158 RESID 56 (C): 3.726 -0.105 0.207 0.895 -1.333 -1.178 RESID 57 (C): 2.397 0.369 -11.917 -1.368 0.774 0.724 RESID 58 (I): -0.361 0.039 1.447 -1.650 -0.449 0.387 RESID 59 (L): 3.328 0.041 -1.609 -0.170 -3.756 0.160 RESID 60 (Y): 2.785 0.010 0.571 -0.476 0.394 0.439 RESID 61 (V): 5.426 -0.256 -0.464 1.627 -1.519 0.235 RESID 62 (T): -0.446 -0.730 -0.277 1.409 1.003 -0.076 RESID 63 (E): -7.381 -0.203 -0.408 0.747 1.817 0.249 RESID 64 (A): -2.112 -0.045 1.628 0.670 -0.581 0.384 RESID 65 (D): 1.179 -0.502 -0.717 1.690 0.351 -0.714 RESID 66 (L): -3.127 -0.278 0.825 -0.628 -0.485 -0.012 RESID 67 (V): 1.830 -0.620 0.645 0.194 0.339 0.195 RESID 68 (A): -2.465 -0.292 0.413 0.284 -1.219 -0.308 RESID 69 (G): -0.678 ----- -0.241 -0.490 ----- -1.143 RESID 70 (N): 2.325 0.097 3.509 -0.270 -0.474 0.220 RESID 71 (G): 5.747 ----- 1.934 1.782 ----- 0.931 RESID 72 (Y): -5.345 -0.181 -0.475 -0.169 -1.334 -0.510 RESID 73 (R): 0.586 -0.613 -0.025 1.005 -0.518 -1.723 RESID 74 (K): -1.534 -0.300 0.321 1.522 -0.182 -0.275 RESID 75 (R): -1.871 -0.166 -1.246 1.085 2.111 -0.514 RESID 76 (L): -0.803 -0.342 -0.105 1.456 -0.673 -0.382 RESID 77 (V): -1.020 -0.293 -0.841 -0.271 0.379 0.301 RESID 78 (R): -1.135 -0.174 0.659 0.010 -0.118 -0.167 RESID 79 (V): 0.074 -0.226 0.579 0.486 -0.442 -0.422 RESID 80 (R): 5.270 -0.250 -0.089 0.200 -1.547 0.012 RESID 81 (N): -2.273 -0.054 -1.705 -0.974 0.096 -0.443 RESID 82 (S): 2.526 0.103 0.694 -1.231 0.501 -0.453 RESID 83 (N): 3.439 -0.336 2.100 0.988 -0.055 0.856 RESID 84 (N): -1.982 -0.468 0.030 0.273 0.287 -0.026 RESID 85 (L): -0.617 -0.172 -0.431 1.275 0.655 -0.166 RESID 86 (K): 5.826 -0.059 -0.344 -1.141 0.801 0.023 RESID 87 (G): 1.863 ----- -1.063 0.696 ----- 0.537 RESID 88 (I): 2.301 -0.785 -0.856 -0.039 0.415 0.181 RESID 89 (V): 2.925 0.086 -1.362 0.103 -0.367 -0.040 RESID 90 (V): 2.811 0.459 -0.978 -0.873 1.008 -0.449 RESID 91 (V): -1.561 0.756 -0.956 -3.463 -0.325 -0.465 RESID 92 (E): -0.297 -0.155 -1.327 0.009 -1.983 -0.540 RESID 93 (K): 5.636 -0.283 -2.419 -0.744 0.266 0.493 RESID 94 (T): 3.983 -0.029 0.629 -3.265 2.233 0.189 RESID 95 (R): 0.624 -0.792 1.047 3.039 -1.552 0.686 RESID 96 (M): -4.794 -0.037 -0.164 -1.747 0.462 -0.682 RESID 97 (S): -2.937 0.320 0.845 -3.256 2.478 -0.322 RESID 98 (E): 5.217 -0.591 0.802 1.239 0.262 -0.665 RESID 99 (Q): 0.827 0.025 -0.883 -0.169 -1.074 0.722 RESID 100 (Y): 4.489 -0.232 -0.262 0.918 0.638 -0.305 RESID 101 (F): -1.963 -0.328 -1.362 2.472 1.075 -1.225 RESID 102 (P): ----- 0.655 1.066 1.954 0.016 ----- RESID 103 (A): -0.530 -0.065 0.727 -0.573 0.146 -0.276 RESID 104 (L): 1.603 0.006 1.008 0.605 -1.042 -0.421 RESID 105 (Q): 3.933 -0.520 -1.514 0.897 -0.488 0.831 RESID 106 (K): 0.516 -0.253 -0.838 0.637 0.069 -0.236 RESID 107 (F): -0.755 0.151 -1.881 -1.993 1.553 -0.259 RESID 108 (T): -2.039 -0.773 -2.043 1.339 1.345 -0.375 RESID 109 (V): -3.586 0.225 -0.244 -1.612 0.893 0.184 RESID 110 (L): -1.471 0.191 -0.293 -0.705 0.236 -1.039 RESID 111 (D): 0.190 -0.276 0.593 -0.193 -2.825 -0.843 RESID 112 (L): -2.114 -0.440 0.578 1.157 -1.526 -1.135 RESID 113 (G): -0.188 ----- 0.224 0.750 ----- -1.304 RESID 114 (M): 3.237 -0.186 -0.735 -0.236 1.944 0.661 RESID 115 (V): -0.223 -0.700 -1.097 1.425 0.211 -0.692 RESID 116 (L): 0.128 0.205 -1.059 -0.632 1.759 -0.755 RESID 117 (L): 2.338 0.063 -1.285 -0.921 0.365 1.044 RESID 118 (P): ----- 0.758 0.580 -1.767 0.651 ----- RESID 119 (V): -3.327 0.126 -0.304 -1.131 3.849 0.529 RESID 120 (A): 4.657 -0.058 2.342 0.146 0.042 0.414 RESID 121 (S): -6.324 -0.248 -1.104 -0.973 0.296 -0.684 RESID 122 (Q): 0.026 0.094 0.797 0.495 0.829 0.046 RESID 123 (M): -0.084 -0.140 1.068 -0.499 -0.431 -0.251 RESID 124 (E): 2.521 -0.004 0.625 0.004 1.057 -0.411 RESID 125 (A): -1.450 -0.124 -1.585 -1.094 0.866 0.396 RESID 126 (S): -1.072 -0.417 -1.749 0.186 6.888 0.027 RESID 127 (C): -0.933 -0.406 0.528 -0.198 -0.740 -1.525 RESID 128 (L): -0.378 -0.051 -0.683 -0.394 -0.406 -1.038 RESID 129 (V): 0.033 -0.451 -0.922 0.934 -0.612 -0.353 RESID 130 (I): -0.661 -0.244 -0.216 0.107 -0.099 0.059 RESID 131 (Q): 0.981 -0.072 0.317 0.077 -0.253 -0.311 RESID 132 (L): 1.024 -0.067 1.142 -0.584 0.050 0.365 RESID 133 (V): 2.990 0.405 0.674 -8.132 1.395 0.716 RESID 134 (Q): -0.428 0.049 -0.298 -2.159 1.127 -0.511 RESID 135 (E): 1.401 -0.243 -0.353 -0.526 0.194 -0.559 RESID 136 (Q): 0.722 -0.235 -1.524 -1.472 -0.778 0.089 RESID 137 (T): -0.224 0.054 -1.347 -0.979 0.412 -0.629 RESID 138 (K): 0.824 ----- 0.746 1.265 0.126 -0.028 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 130 Average Difference: -0.503 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 143 Average Difference: 0.149 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.447 ppm Count: 134 Average Difference: 0.151 +/- 1.444 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 136 Average Difference: -0.037 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 126 Average Difference: -0.192 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 130 Average Difference: 0.101 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 120.672 2.406 RESID 2 (E): HA 4.160 4.160 4.586 -0.426 RESID 2 (E): C 175.765 175.765 174.702 1.063 RESID 2 (E): CA 56.353 56.353 56.361 -0.008 RESID 2 (E): CB 30.041 30.041 32.575 -2.534 RESID 2 (E): H 8.313 8.313 8.885 -0.572 RESID 3 (K): N 124.091 124.091 123.300 0.791 RESID 3 (K): HA 4.013 4.013 4.395 -0.382 RESID 3 (K): C 174.713 174.713 176.213 -1.500 RESID 3 (K): CA 56.240 56.240 56.602 -0.362 RESID 3 (K): CB 33.400 33.400 32.818 0.582 RESID 3 (K): H 8.243 8.243 8.238 0.005 RESID 4 (N): N 121.184 121.184 116.293 4.891 RESID 4 (N): C 172.940 172.940 173.001 -0.061 RESID 4 (N): CA 50.404 50.404 52.159 -1.755 RESID 4 (N): CB 41.212 41.212 38.435 2.777 RESID 4 (N): H 8.086 8.086 8.039 0.047 RESID 6 (P): HA 4.222 4.222 4.364 -0.142 RESID 6 (P): C 176.390 176.390 176.212 0.178 RESID 6 (P): CA 63.267 63.267 63.830 -0.563 RESID 6 (P): CB 32.008 32.008 31.951 0.057 RESID 7 (D): N 120.412 120.412 123.278 -2.866 RESID 7 (D): HA 4.402 4.402 4.568 -0.166 RESID 7 (D): C 175.911 175.911 175.096 0.815 RESID 7 (D): CA 54.248 54.248 53.490 0.758 RESID 7 (D): CB 41.210 41.210 41.131 0.079 RESID 7 (D): H 8.175 8.175 8.067 0.108 RESID 8 (D): N 121.448 121.448 119.485 1.963 RESID 8 (D): HA 4.554 4.554 4.374 0.180 RESID 8 (D): C 176.334 176.334 176.238 0.096 RESID 8 (D): CA 54.240 54.240 54.991 -0.751 RESID 8 (D): CB 41.354 41.354 39.596 1.758 RESID 8 (D): H 8.080 8.080 8.587 -0.507 RESID 9 (T): N 114.376 114.376 114.889 -0.513 RESID 9 (T): HA 4.170 4.170 4.449 -0.279 RESID 9 (T): C 174.565 174.565 175.258 -0.693 RESID 9 (T): CA 62.018 62.018 62.267 -0.249 RESID 9 (T): CB 69.655 69.655 69.293 0.362 RESID 9 (T): H 7.982 7.982 8.461 -0.479 RESID 10 (G): N 111.726 111.726 110.009 1.717 RESID 10 (G): C 171.287 171.287 172.469 -1.182 RESID 10 (G): CA 44.627 44.627 45.343 -0.716 RESID 10 (G): H 8.051 8.051 7.994 0.057 RESID 11 (P): HA 4.298 4.298 4.692 -0.394 RESID 11 (P): C 176.417 176.417 176.981 -0.564 RESID 11 (P): CA 63.173 63.173 62.801 0.372 RESID 11 (P): CB 32.419 32.419 32.242 0.176 RESID 12 (V): N 120.990 120.990 122.781 -1.791 RESID 12 (V): HA 3.757 3.757 4.021 -0.264 RESID 12 (V): C 174.604 174.604 176.174 -1.570 RESID 12 (V): CA 61.747 61.747 64.349 -2.602 RESID 12 (V): CB 33.506 33.506 32.347 1.159 RESID 12 (V): H 7.667 7.667 8.719 -1.052 RESID 13 (H): N 123.020 123.020 114.952 8.068 RESID 13 (H): HA 4.387 4.387 4.583 -0.196 RESID 13 (H): C 173.601 173.601 174.167 -0.566 RESID 13 (H): CA 55.731 55.731 54.180 1.551 RESID 13 (H): CB 30.039 30.039 29.384 0.655 RESID 13 (H): H 8.088 8.088 8.320 -0.232 RESID 14 (V): N 126.633 126.633 119.227 7.406 RESID 14 (V): HA 3.941 3.941 3.681 0.260 RESID 14 (V): C 173.591 173.591 174.449 -0.858 RESID 14 (V): CA 59.095 59.095 62.475 -3.380 RESID 14 (V): CB 32.976 32.976 30.692 2.284 RESID 14 (V): H 8.128 8.128 7.959 0.169 RESID 15 (P): HA 4.042 4.042 4.319 -0.277 RESID 15 (P): C 175.581 175.581 177.790 -2.209 RESID 15 (P): CA 62.314 62.314 63.535 -1.221 RESID 15 (P): CB 31.352 31.352 32.285 -0.933 RESID 16 (L): N 122.170 122.170 119.165 3.005 RESID 16 (L): HA 4.073 4.073 4.157 -0.084 RESID 16 (L): C 180.683 180.683 176.692 3.991 RESID 16 (L): CA 56.442 56.442 55.503 0.939 RESID 16 (L): CB 41.855 41.855 39.961 1.894 RESID 16 (L): H 8.070 8.070 7.978 0.092 RESID 17 (G): N 114.931 114.931 104.904 10.027 RESID 17 (G): C 173.075 173.075 173.779 -0.704 RESID 17 (G): CA 45.757 45.757 44.823 0.934 RESID 17 (G): H 9.325 9.325 7.710 1.615 RESID 18 (H): N 117.638 117.638 119.111 -1.473 RESID 18 (H): HA 5.386 5.386 4.463 0.923 RESID 18 (H): C 173.186 173.186 173.893 -0.707 RESID 18 (H): CA 54.007 54.007 55.588 -1.581 RESID 18 (H): CB 31.691 31.691 30.784 0.907 RESID 18 (H): H 7.803 7.803 8.032 -0.229 RESID 19 (I): N 114.669 114.669 119.165 -4.496 RESID 19 (I): HA 4.372 4.372 4.301 0.071 RESID 19 (I): C 174.449 174.449 174.945 -0.496 RESID 19 (I): CA 60.368 60.368 60.071 0.297 RESID 19 (I): CB 42.044 42.044 42.103 -0.059 RESID 19 (I): H 8.059 8.059 7.815 0.244 RESID 20 (V): N 124.211 124.211 122.921 1.290 RESID 20 (V): HA 4.730 4.730 4.787 -0.057 RESID 20 (V): C 174.104 174.104 174.473 -0.369 RESID 20 (V): CA 61.322 61.322 60.514 0.807 RESID 20 (V): CB 33.255 33.255 34.339 -1.084 RESID 20 (V): H 7.525 7.525 8.066 -0.541 RESID 21 (A): N 131.125 131.125 126.037 5.088 RESID 21 (A): HA 5.095 5.095 5.243 -0.148 RESID 21 (A): C 175.389 175.389 175.643 -0.254 RESID 21 (A): CA 49.175 49.175 49.680 -0.505 RESID 21 (A): CB 24.297 24.297 23.110 1.187 RESID 21 (A): H 9.395 9.395 8.953 0.442 RESID 22 (N): N 120.999 120.999 121.157 -0.158 RESID 22 (N): HA 4.805 4.805 5.033 -0.228 RESID 22 (N): C 176.336 176.336 176.801 -0.465 RESID 22 (N): CA 54.289 54.289 52.147 2.142 RESID 22 (N): CB 39.822 39.822 39.854 -0.032 RESID 22 (N): H 8.345 8.345 8.178 0.167 RESID 23 (E): N 128.726 128.726 127.191 1.535 RESID 23 (E): HA 3.927 3.927 3.964 -0.037 RESID 23 (E): C 176.348 176.348 177.641 -1.293 RESID 23 (E): CA 59.171 59.171 59.880 -0.709 RESID 23 (E): CB 30.365 30.365 29.790 0.575 RESID 23 (E): H 7.951 7.951 8.197 -0.246 RESID 24 (K): N 119.166 119.166 117.785 1.381 RESID 24 (K): HA 3.895 3.895 4.228 -0.333 RESID 24 (K): C 176.782 176.782 179.008 -2.226 RESID 24 (K): CA 58.379 58.379 58.585 -0.206 RESID 24 (K): CB 30.846 30.846 32.700 -1.854 RESID 24 (K): H 8.583 8.583 8.256 0.327 RESID 25 (W): N 118.053 118.053 122.334 -4.281 RESID 25 (W): HA 4.326 4.326 4.533 -0.207 RESID 25 (W): C 177.280 177.280 176.695 0.585 RESID 25 (W): CA 56.722 56.722 58.695 -1.973 RESID 25 (W): CB 29.506 29.506 29.538 -0.032 RESID 25 (W): H 8.169 8.169 8.220 -0.051 RESID 26 (R): N 127.838 127.838 119.731 8.107 RESID 26 (R): HA 3.302 3.302 4.159 -0.857 RESID 26 (R): C 177.506 177.506 177.852 -0.346 RESID 26 (R): CA 59.147 59.147 57.868 1.279 RESID 26 (R): CB 29.305 29.305 29.675 -0.370 RESID 26 (R): H 7.879 7.879 7.569 0.310 RESID 27 (G): N 116.455 116.455 108.930 7.525 RESID 27 (G): C 174.037 174.037 173.293 0.744 RESID 27 (G): CA 45.513 45.513 44.984 0.529 RESID 27 (G): H 8.968 8.968 7.576 1.392 RESID 28 (S): N 115.316 115.316 114.610 0.706 RESID 28 (S): HA 4.357 4.357 4.421 -0.064 RESID 28 (S): C 174.705 174.705 174.542 0.163 RESID 28 (S): CA 58.055 58.055 56.628 1.427 RESID 28 (S): CB 65.852 65.852 65.598 0.254 RESID 28 (S): H 7.718 7.718 7.066 0.652 RESID 29 (Q): N 124.252 124.252 124.951 -0.699 RESID 29 (Q): HA 3.940 3.940 4.003 -0.063 RESID 29 (Q): C 178.221 178.221 177.368 0.853 RESID 29 (Q): CA 59.678 59.678 58.546 1.132 RESID 29 (Q): CB 27.932 27.932 28.600 -0.668 RESID 29 (Q): H 8.987 8.987 8.870 0.117 RESID 30 (L): N 119.516 119.516 120.469 -0.953 RESID 30 (L): HA 3.649 3.649 4.098 -0.449 RESID 30 (L): C 177.674 177.674 177.850 -0.176 RESID 30 (L): CA 59.240 59.240 58.075 1.165 RESID 30 (L): CB 42.377 42.377 41.237 1.140 RESID 30 (L): H 8.469 8.469 7.958 0.511 RESID 31 (A): N 118.887 118.887 119.932 -1.045 RESID 31 (A): HA 3.787 3.787 4.224 -0.437 RESID 31 (A): C 179.914 179.914 179.751 0.163 RESID 31 (A): CA 55.346 55.346 55.301 0.045 RESID 31 (A): CB 18.725 18.725 18.015 0.710 RESID 31 (A): H 7.965 7.965 7.932 0.033 RESID 32 (Q): N 119.187 119.187 115.647 3.540 RESID 32 (Q): HA 3.874 3.874 4.230 -0.356 RESID 32 (Q): C 179.160 179.160 177.182 1.978 RESID 32 (Q): CA 59.072 59.072 58.080 0.992 RESID 32 (Q): CB 28.676 28.676 28.839 -0.163 RESID 32 (Q): H 8.292 8.292 7.899 0.393 RESID 33 (E): N 117.845 117.845 119.205 -1.360 RESID 33 (E): HA 3.932 3.932 4.088 -0.156 RESID 33 (E): C 178.487 178.487 179.129 -0.642 RESID 33 (E): CA 57.948 57.948 58.819 -0.871 RESID 33 (E): CB 29.221 29.221 29.711 -0.490 RESID 33 (E): H 8.157 8.157 7.984 0.173 RESID 34 (M): N 116.546 116.546 118.356 -1.810 RESID 34 (M): HA 3.911 3.911 4.089 -0.178 RESID 34 (M): C 176.992 176.992 177.761 -0.769 RESID 34 (M): CA 58.485 58.485 59.138 -0.653 RESID 34 (M): CB 34.045 34.045 32.470 1.575 RESID 34 (M): H 7.452 7.452 7.775 -0.323 RESID 35 (Q): N 118.259 118.259 117.959 0.300 RESID 35 (Q): HA 4.219 4.219 4.509 -0.290 RESID 35 (Q): C 176.544 176.544 177.875 -1.331 RESID 35 (Q): CA 58.039 58.039 57.409 0.630 RESID 35 (Q): CB 28.381 28.381 28.856 -0.475 RESID 35 (Q): H 7.605 7.605 8.002 -0.397 RESID 36 (G): N 110.354 110.354 105.327 5.027 RESID 36 (G): C 174.291 174.291 174.469 -0.178 RESID 36 (G): CA 45.517 45.517 45.418 0.099 RESID 36 (G): H 8.178 8.178 8.279 -0.101 RESID 37 (K): N 119.406 119.406 118.386 1.020 RESID 37 (K): HA 4.254 4.254 4.665 -0.411 RESID 37 (K): C 175.387 175.387 176.239 -0.852 RESID 37 (K): CA 57.173 57.173 56.472 0.701 RESID 37 (K): CB 35.261 35.261 36.097 -0.836 RESID 37 (K): H 7.837 7.837 7.566 0.271 RESID 38 (I): N 118.201 118.201 120.930 -2.729 RESID 38 (I): HA 4.138 4.138 4.493 -0.355 RESID 38 (I): C 172.937 172.937 173.925 -0.988 RESID 38 (I): CA 59.055 59.055 58.984 0.070 RESID 38 (I): CB 41.631 41.631 41.785 -0.154 RESID 38 (I): H 7.821 7.821 8.383 -0.562 RESID 39 (K): N 122.826 122.826 124.218 -1.392 RESID 39 (K): HA 4.187 4.187 4.366 -0.179 RESID 39 (K): C 174.751 174.751 175.198 -0.447 RESID 39 (K): CA 55.865 55.865 55.561 0.304 RESID 39 (K): CB 33.007 33.007 32.074 0.933 RESID 39 (K): H 7.126 7.126 8.495 -1.369 RESID 40 (L): N 124.298 124.298 127.607 -3.309 RESID 40 (L): HA 4.667 4.667 4.930 -0.263 RESID 40 (L): C 176.473 176.473 176.467 0.006 RESID 40 (L): CA 54.607 54.607 53.886 0.721 RESID 40 (L): CB 44.102 44.102 43.226 0.876 RESID 40 (L): H 8.102 8.102 8.242 -0.140 RESID 41 (I): N 124.128 124.128 124.682 -0.554 RESID 41 (I): HA 4.092 4.092 4.143 -0.051 RESID 41 (I): C 174.360 174.360 174.974 -0.614 RESID 41 (I): CA 60.208 60.208 59.575 0.633 RESID 41 (I): CB 40.867 40.867 37.964 2.903 RESID 41 (I): H 8.208 8.208 8.745 -0.537 RESID 42 (F): N 125.226 125.226 128.142 -2.916 RESID 42 (F): HA 5.501 5.501 5.034 0.467 RESID 42 (F): C 176.313 176.313 176.397 -0.084 RESID 42 (F): CA 57.720 57.720 57.722 -0.002 RESID 42 (F): CB 41.630 41.630 39.150 2.480 RESID 42 (F): H 8.636 8.636 8.771 -0.135 RESID 43 (E): N 121.397 121.397 126.151 -4.754 RESID 43 (E): HA 4.643 4.643 4.583 0.060 RESID 43 (E): C 175.211 175.211 175.227 -0.016 RESID 43 (E): CA 55.131 55.131 55.134 -0.003 RESID 43 (E): CB 33.367 33.367 32.821 0.546 RESID 43 (E): H 8.589 8.589 9.271 -0.682 RESID 44 (D): N 124.759 124.759 125.659 -0.900 RESID 44 (D): HA 4.708 4.708 4.533 0.175 RESID 44 (D): C 177.308 177.308 177.039 0.269 RESID 44 (D): CA 53.737 53.737 54.757 -1.020 RESID 44 (D): CB 42.365 42.365 40.928 1.437 RESID 44 (D): H 8.729 8.729 8.847 -0.118 RESID 45 (G): N 108.414 108.414 114.537 -6.123 RESID 45 (G): C 174.426 174.426 174.018 0.408 RESID 45 (G): CA 46.367 46.367 44.856 1.511 RESID 45 (G): H 8.564 8.564 8.413 0.151 RESID 46 (L): N 119.025 119.025 122.246 -3.221 RESID 46 (L): HA 4.356 4.356 4.457 -0.101 RESID 46 (L): C 177.414 177.414 177.161 0.253 RESID 46 (L): CA 54.189 54.189 55.499 -1.310 RESID 46 (L): CB 43.853 43.853 41.836 2.017 RESID 46 (L): H 7.130 7.130 7.590 -0.460 RESID 47 (T): N 117.926 117.926 114.184 3.742 RESID 47 (T): HA 4.326 4.326 4.456 -0.130 RESID 47 (T): CA 67.458 67.458 62.367 5.091 RESID 47 (T): H 9.042 9.042 8.406 0.636 RESID 48 (P): HA 4.163 4.163 4.239 -0.076 RESID 48 (P): CA 62.301 62.301 63.014 -0.713 RESID 48 (P): CB 31.524 31.524 32.210 -0.686 RESID 49 (D): N 116.671 116.671 117.216 -0.545 RESID 49 (D): HA 4.336 4.336 4.270 0.066 RESID 49 (D): C 174.082 174.082 175.141 -1.059 RESID 49 (D): CA 58.985 58.985 55.223 3.762 RESID 49 (D): CB 43.773 43.773 42.688 1.085 RESID 49 (D): H 7.731 7.731 7.813 -0.082 RESID 50 (F): N 109.227 109.227 117.101 -7.874 RESID 50 (F): HA 5.488 5.488 5.467 0.021 RESID 50 (F): C 175.293 175.293 174.233 1.060 RESID 50 (F): CA 55.516 55.516 56.472 -0.956 RESID 50 (F): CB 43.280 43.280 43.013 0.267 RESID 50 (F): H 7.324 7.324 7.992 -0.668 RESID 51 (Y): N 122.688 122.688 123.185 -0.497 RESID 51 (Y): HA 4.717 4.717 4.876 -0.159 RESID 51 (Y): C 174.427 174.427 175.693 -1.266 RESID 51 (Y): CA 59.097 59.097 57.499 1.598 RESID 51 (Y): CB 39.893 39.893 39.294 0.599 RESID 51 (Y): H 9.944 9.944 8.586 1.358 RESID 52 (L): N 121.948 121.948 128.298 -6.350 RESID 52 (L): HA 4.231 4.231 4.139 0.092 RESID 52 (L): C 175.771 175.771 176.464 -0.693 RESID 52 (L): CA 55.320 55.320 56.922 -1.601 RESID 52 (L): CB 42.874 42.874 42.823 0.051 RESID 52 (L): H 8.225 8.225 8.568 -0.343 RESID 53 (S): N 111.729 111.729 109.982 1.747 RESID 53 (S): HA 4.267 4.267 4.555 -0.288 RESID 53 (S): C 173.134 173.134 173.374 -0.240 RESID 53 (S): CA 56.843 56.843 57.481 -0.638 RESID 53 (S): CB 64.642 64.642 64.176 0.466 RESID 53 (S): H 8.487 8.487 7.713 0.774 RESID 54 (N): N 116.204 116.204 118.286 -2.082 RESID 54 (N): HA 4.388 4.388 4.590 -0.202 RESID 54 (N): C 175.095 175.095 175.045 0.050 RESID 54 (N): CA 55.905 55.905 54.472 1.433 RESID 54 (N): CB 37.761 37.761 38.009 -0.248 RESID 54 (N): H 8.682 8.682 8.798 -0.116 RESID 55 (R): N 112.605 112.605 117.587 -4.982 RESID 55 (R): HA 4.607 4.607 4.658 -0.051 RESID 55 (R): C 175.506 175.506 173.769 1.737 RESID 55 (R): CA 55.586 55.586 55.921 -0.335 RESID 55 (R): CB 31.688 31.688 32.698 -1.010 RESID 55 (R): H 7.783 7.783 7.778 0.005 RESID 56 (C): N 122.261 122.261 117.354 4.907 RESID 56 (C): HA 5.194 5.194 4.686 0.508 RESID 56 (C): C 172.619 172.619 172.599 0.020 RESID 56 (C): CA 58.099 58.099 58.628 -0.529 RESID 56 (C): CB 28.338 28.338 31.715 -3.377 RESID 56 (C): H 7.379 7.379 7.830 -0.451 RESID 57 (C): N 124.705 124.705 119.187 5.518 RESID 57 (C): HA 5.380 5.380 4.905 0.475 RESID 57 (C): C 160.640 160.640 172.760 -12.120 RESID 57 (C): CA 54.521 54.521 57.090 -2.569 RESID 57 (C): CB 32.506 32.506 31.386 1.120 RESID 57 (C): H 8.980 8.980 8.786 0.194 RESID 58 (I): N 118.279 118.279 120.377 -2.098 RESID 58 (I): HA 5.181 5.181 4.915 0.266 RESID 58 (I): C 175.707 175.707 174.249 1.458 RESID 58 (I): CA 58.535 58.535 59.923 -1.388 RESID 58 (I): CB 41.538 41.538 41.783 -0.245 RESID 58 (I): H 8.960 8.960 8.910 0.050 RESID 59 (L): N 130.422 130.422 127.139 3.283 RESID 59 (L): HA 4.716 4.716 4.787 -0.071 RESID 59 (L): C 172.275 172.275 174.555 -2.280 RESID 59 (L): CA 53.756 53.756 53.032 0.723 RESID 59 (L): CB 42.530 42.530 46.072 -3.542 RESID 59 (L): H 9.078 9.078 8.312 0.766 RESID 60 (Y): N 129.820 129.820 125.163 4.657 RESID 60 (Y): HA 5.110 5.110 4.865 0.245 RESID 60 (Y): C 174.911 174.911 174.150 0.761 RESID 60 (Y): CA 56.689 56.689 57.120 -0.431 RESID 60 (Y): CB 41.643 41.643 40.721 0.922 RESID 60 (Y): H 10.120 10.120 9.082 1.038 RESID 61 (V): N 132.504 132.504 126.912 5.592 RESID 61 (V): HA 4.232 4.232 4.794 -0.562 RESID 61 (V): C 174.433 174.433 174.137 0.296 RESID 61 (V): CA 61.641 61.641 60.423 1.218 RESID 61 (V): CB 33.305 33.305 35.548 -2.243 RESID 61 (V): H 8.903 8.903 8.141 0.762 RESID 62 (T): N 116.863 116.863 117.529 -0.666 RESID 62 (T): HA 4.024 4.024 4.623 -0.599 RESID 62 (T): C 175.118 175.118 175.035 0.083 RESID 62 (T): CA 60.650 60.650 59.273 1.377 RESID 62 (T): CB 72.134 72.134 71.105 1.029 RESID 62 (T): H 8.559 8.559 9.640 -1.081 RESID 63 (E): N 120.767 120.767 127.757 -6.990 RESID 63 (E): HA 3.776 3.776 3.860 -0.084 RESID 63 (E): C 177.194 177.194 177.588 -0.394 RESID 63 (E): CA 60.496 60.496 60.544 -0.048 RESID 63 (E): CB 30.709 30.709 29.762 0.947 RESID 63 (E): H 9.165 9.165 9.215 -0.050 RESID 64 (A): N 119.167 119.167 120.746 -1.579 RESID 64 (A): HA 3.998 3.998 3.995 0.003 RESID 64 (A): C 180.477 180.477 179.932 0.545 RESID 64 (A): CA 54.912 54.912 55.083 -0.171 RESID 64 (A): CB 17.899 17.899 18.137 -0.238 RESID 64 (A): H 7.919 7.919 7.543 0.376 RESID 65 (D): N 119.995 119.995 118.867 1.128 RESID 65 (D): HA 4.026 4.026 4.236 -0.210 RESID 65 (D): C 177.891 177.891 178.261 -0.370 RESID 65 (D): CA 57.412 57.412 56.936 0.476 RESID 65 (D): CB 41.112 41.112 40.351 0.761 RESID 65 (D): H 7.851 7.851 8.497 -0.646 RESID 66 (L): N 118.585 118.585 120.709 -2.124 RESID 66 (L): HA 3.813 3.813 3.990 -0.177 RESID 66 (L): C 178.892 178.892 178.299 0.593 RESID 66 (L): CA 56.943 56.943 57.696 -0.753 RESID 66 (L): CB 41.700 41.700 42.145 -0.445 RESID 66 (L): H 7.210 7.210 7.153 0.057 RESID 67 (V): N 117.714 117.714 115.773 1.941 RESID 67 (V): HA 3.088 3.088 3.663 -0.575 RESID 67 (V): C 177.430 177.430 177.897 -0.467 RESID 67 (V): CA 64.392 64.392 64.967 -0.575 RESID 67 (V): CB 31.974 31.974 31.108 0.867 RESID 67 (V): H 7.774 7.774 7.916 -0.142 RESID 68 (A): N 120.210 120.210 121.017 -0.807 RESID 68 (A): HA 3.992 3.992 4.232 -0.240 RESID 68 (A): C 178.127 178.127 178.438 -0.311 RESID 68 (A): CA 53.540 53.540 53.559 -0.019 RESID 68 (A): CB 18.849 18.849 19.787 -0.938 RESID 68 (A): H 7.336 7.336 7.547 -0.211 RESID 69 (G): N 106.149 106.149 107.847 -1.698 RESID 69 (G): C 173.298 173.298 173.533 -0.235 RESID 69 (G): CA 45.057 45.057 45.355 -0.298 RESID 69 (G): H 7.143 7.143 8.368 -1.225 RESID 70 (N): N 118.879 118.879 117.508 1.371 RESID 70 (N): HA 4.855 4.855 4.781 0.074 RESID 70 (N): C 177.766 177.766 174.833 2.933 RESID 70 (N): CA 52.611 52.611 52.702 -0.091 RESID 70 (N): CB 38.356 38.356 39.880 -1.524 RESID 70 (N): H 8.316 8.316 7.720 0.596 RESID 71 (G): N 114.725 114.725 111.239 3.486 RESID 71 (G): C 176.515 176.515 174.576 1.939 RESID 71 (G): CA 47.575 47.575 45.555 2.020 RESID 71 (G): H 8.812 8.812 8.515 0.297 RESID 72 (Y): N 118.594 118.594 122.304 -3.710 RESID 72 (Y): HA 4.182 4.182 4.517 -0.335 RESID 72 (Y): C 176.205 176.205 176.495 -0.290 RESID 72 (Y): CA 59.287 59.287 58.655 0.632 RESID 72 (Y): CB 37.305 37.305 38.465 -1.159 RESID 72 (Y): H 8.067 8.067 8.287 -0.220 RESID 73 (R): N 119.967 119.967 120.517 -0.550 RESID 73 (R): HA 3.261 3.261 3.939 -0.678 RESID 73 (R): C 177.612 177.612 177.759 -0.147 RESID 73 (R): CA 59.984 59.984 59.635 0.349 RESID 73 (R): CB 29.286 29.286 29.790 -0.504 RESID 73 (R): H 6.715 6.715 8.579 -1.864 RESID 74 (K): N 116.928 116.928 118.034 -1.106 RESID 74 (K): HA 3.728 3.728 3.974 -0.246 RESID 74 (K): C 179.161 179.161 178.576 0.585 RESID 74 (K): CA 59.770 59.770 59.145 0.625 RESID 74 (K): CB 32.037 32.037 31.927 0.110 RESID 74 (K): H 7.169 7.169 8.585 -1.416 RESID 75 (R): N 117.727 117.727 117.882 -0.155 RESID 75 (R): HA 3.753 3.753 3.975 -0.222 RESID 75 (R): C 177.176 177.176 178.515 -1.339 RESID 75 (R): CA 59.596 59.596 58.761 0.835 RESID 75 (R): CB 31.110 31.110 29.840 1.270 RESID 75 (R): H 7.511 7.511 7.333 0.178 RESID 76 (L): N 118.105 118.105 119.788 -1.683 RESID 76 (L): HA 3.575 3.575 3.890 -0.315 RESID 76 (L): C 178.325 178.325 178.872 -0.547 RESID 76 (L): CA 59.496 59.496 57.586 1.910 RESID 76 (L): CB 41.124 41.124 41.426 -0.302 RESID 76 (L): H 6.770 6.770 7.649 -0.879 RESID 77 (V): N 117.854 117.854 118.242 -0.388 RESID 77 (V): HA 3.243 3.243 3.538 -0.295 RESID 77 (V): C 177.335 177.335 177.779 -0.444 RESID 77 (V): CA 66.596 66.596 66.669 -0.073 RESID 77 (V): CB 31.703 31.703 31.097 0.606 RESID 77 (V): H 7.800 7.800 7.660 0.140 RESID 78 (R): N 118.783 118.783 118.628 0.155 RESID 78 (R): HA 3.872 3.872 3.962 -0.090 RESID 78 (R): C 179.484 179.484 178.875 0.609 RESID 78 (R): CA 59.337 59.337 58.869 0.468 RESID 78 (R): CB 29.921 29.921 29.254 0.667 RESID 78 (R): H 7.385 7.385 7.503 -0.118 RESID 79 (V): N 118.747 118.747 117.078 1.669 RESID 79 (V): HA 3.434 3.434 3.728 -0.294 RESID 79 (V): C 177.902 177.902 177.840 0.062 RESID 79 (V): CA 66.771 66.771 65.941 0.830 RESID 79 (V): CB 31.327 31.327 31.378 -0.051 RESID 79 (V): H 7.374 7.374 7.809 -0.435 RESID 80 (R): N 122.868 122.868 118.493 4.375 RESID 80 (R): HA 3.960 3.960 4.121 -0.161 RESID 80 (R): C 177.893 177.893 177.059 0.834 RESID 80 (R): CA 58.256 58.256 58.803 -0.547 RESID 80 (R): CB 29.141 29.141 30.452 -1.311 RESID 80 (R): H 8.268 8.268 7.992 0.276 RESID 81 (N): N 115.469 115.469 115.717 -0.248 RESID 81 (N): HA 4.528 4.528 4.637 -0.109 RESID 81 (N): C 175.329 175.329 176.692 -1.363 RESID 81 (N): CA 53.553 53.553 54.661 -1.108 RESID 81 (N): CB 38.358 38.358 38.905 -0.547 RESID 81 (N): H 7.878 7.878 8.311 -0.433 RESID 82 (S): N 117.226 117.226 115.994 1.232 RESID 82 (S): HA 4.350 4.350 4.270 0.080 RESID 82 (S): C 175.243 175.243 174.872 0.371 RESID 82 (S): CA 59.045 59.045 61.179 -2.135 RESID 82 (S): CB 63.929 63.929 63.545 0.384 RESID 82 (S): H 7.528 7.528 8.145 -0.617 RESID 83 (N): N 121.059 121.059 115.925 5.134 RESID 83 (N): HA 4.402 4.402 4.797 -0.395 RESID 83 (N): C 175.260 175.260 173.701 1.559 RESID 83 (N): CA 54.583 54.583 53.754 0.829 RESID 83 (N): CB 38.909 38.909 40.082 -1.173 RESID 83 (N): H 8.348 8.348 8.640 -0.292 RESID 84 (N): N 117.070 117.070 119.492 -2.422 RESID 84 (N): HA 4.422 4.422 4.816 -0.394 RESID 84 (N): C 173.609 173.609 173.359 0.250 RESID 84 (N): CA 53.753 53.753 53.464 0.289 RESID 84 (N): CB 38.551 38.551 37.917 0.634 RESID 84 (N): H 8.466 8.466 8.306 0.160 RESID 85 (L): N 119.048 119.048 120.956 -1.908 RESID 85 (L): HA 4.518 4.518 4.751 -0.233 RESID 85 (L): C 175.397 175.397 177.005 -1.608 RESID 85 (L): CA 54.094 54.094 54.209 -0.115 RESID 85 (L): CB 44.902 44.902 43.155 1.747 RESID 85 (L): H 7.453 7.453 8.318 -0.865 RESID 86 (K): N 125.959 125.959 122.056 3.903 RESID 86 (K): HA 4.397 4.397 4.513 -0.116 RESID 86 (K): C 175.209 175.209 175.946 -0.737 RESID 86 (K): CA 54.934 54.934 55.700 -0.766 RESID 86 (K): CB 33.581 33.581 31.369 2.212 RESID 86 (K): H 8.242 8.242 8.238 0.004 RESID 87 (G): N 113.359 113.359 110.494 2.865 RESID 87 (G): C 171.780 171.780 172.876 -1.096 RESID 87 (G): CA 44.894 44.894 43.536 1.358 RESID 87 (G): H 8.840 8.840 7.921 0.919 RESID 88 (I): N 125.743 125.743 119.082 6.661 RESID 88 (I): HA 4.077 4.077 5.041 -0.964 RESID 88 (I): C 174.254 174.254 174.733 -0.479 RESID 88 (I): CA 60.766 60.766 60.083 0.683 RESID 88 (I): CB 40.483 40.483 41.543 -1.060 RESID 88 (I): H 8.411 8.411 8.583 -0.172 RESID 89 (V): N 129.556 129.556 124.691 4.865 RESID 89 (V): HA 4.762 4.762 4.492 0.270 RESID 89 (V): C 174.205 174.205 174.628 -0.423 RESID 89 (V): CA 61.224 61.224 60.739 0.485 RESID 89 (V): CB 31.924 31.924 32.940 -1.016 RESID 89 (V): H 8.859 8.859 9.058 -0.199 RESID 90 (V): N 130.678 130.678 128.075 2.603 RESID 90 (V): HA 4.804 4.804 4.773 0.031 RESID 90 (V): C 173.650 173.650 174.782 -1.132 RESID 90 (V): CA 60.478 60.478 60.521 -0.043 RESID 90 (V): CB 33.666 33.666 34.038 -0.372 RESID 90 (V): H 8.747 8.747 8.259 0.488 RESID 91 (V): N 122.793 122.793 125.651 -2.858 RESID 91 (V): HA 5.019 5.019 4.686 0.333 RESID 91 (V): C 173.241 173.241 174.542 -1.301 RESID 91 (V): CA 56.898 56.898 59.801 -2.903 RESID 91 (V): CB 35.349 35.349 35.566 -0.217 RESID 91 (V): H 7.758 7.758 8.210 -0.452 RESID 92 (E): N 125.925 125.925 124.379 1.546 RESID 92 (E): HA 4.208 4.208 4.503 -0.295 RESID 92 (E): C 173.665 173.665 175.184 -1.519 RESID 92 (E): CA 55.740 55.740 54.990 0.750 RESID 92 (E): CB 29.433 29.433 32.084 -2.651 RESID 92 (E): H 7.501 7.501 8.338 -0.837 RESID 93 (K): N 132.415 132.415 127.368 5.047 RESID 93 (K): HA 4.033 4.033 4.266 -0.233 RESID 93 (K): C 173.582 173.582 175.677 -2.095 RESID 93 (K): CA 55.460 55.460 56.786 -1.326 RESID 93 (K): CB 33.506 33.506 33.114 0.393 RESID 93 (K): H 9.015 9.015 8.568 0.447 RESID 94 (T): N 118.315 118.315 115.244 3.071 RESID 94 (T): HA 4.600 4.600 4.527 0.073 RESID 94 (T): C 174.933 174.933 174.220 0.713 RESID 94 (T): CA 58.678 58.678 62.885 -4.207 RESID 94 (T): CB 72.561 72.561 70.500 2.061 RESID 94 (T): H 8.288 8.288 8.232 0.056 RESID 95 (R): N 119.684 119.684 118.980 0.704 RESID 95 (R): HA 3.960 3.960 4.656 -0.696 RESID 95 (R): C 178.617 178.617 177.289 1.328 RESID 95 (R): CA 59.240 59.240 56.819 2.421 RESID 95 (R): CB 29.480 29.480 32.185 -2.705 RESID 95 (R): H 8.719 8.719 7.950 0.769 RESID 96 (M): N 115.656 115.656 119.468 -3.812 RESID 96 (M): HA 4.332 4.332 4.349 -0.017 RESID 96 (M): C 177.312 177.312 177.536 -0.224 RESID 96 (M): CA 56.615 56.615 56.693 -0.078 RESID 96 (M): CB 32.723 32.723 31.829 0.894 RESID 96 (M): H 7.895 7.895 8.028 -0.133 RESID 97 (S): N 114.024 114.024 117.105 -3.081 RESID 97 (S): HA 4.648 4.648 4.141 0.507 RESID 97 (S): C 176.743 176.743 175.789 0.954 RESID 97 (S): CA 58.484 58.484 61.964 -3.480 RESID 97 (S): CB 65.103 65.103 62.965 2.138 RESID 97 (S): H 8.108 8.108 8.452 -0.344 RESID 98 (E): N 124.701 124.701 119.477 5.224 RESID 98 (E): HA 3.689 3.689 4.123 -0.434 RESID 98 (E): C 178.994 178.994 178.039 0.955 RESID 98 (E): CA 60.482 60.482 59.222 1.260 RESID 98 (E): CB 29.096 29.096 28.536 0.560 RESID 98 (E): H 8.229 8.229 8.805 -0.576 RESID 99 (Q): N 117.637 117.637 118.177 -0.540 RESID 99 (Q): HA 4.008 4.008 4.241 -0.233 RESID 99 (Q): C 176.402 176.402 177.689 -1.287 RESID 99 (Q): CA 58.127 58.127 58.678 -0.551 RESID 99 (Q): CB 28.135 28.135 29.543 -1.408 RESID 99 (Q): H 8.464 8.464 7.726 0.738 RESID 100 (Y): N 118.538 118.538 116.968 1.570 RESID 100 (Y): HA 4.512 4.512 4.722 -0.210 RESID 100 (Y): C 176.132 176.132 176.008 0.124 RESID 100 (Y): CA 58.029 58.029 57.060 0.969 RESID 100 (Y): CB 39.600 39.600 40.093 -0.493 RESID 100 (Y): H 7.688 7.688 8.403 -0.715 RESID 101 (F): N 121.713 121.713 123.051 -1.338 RESID 101 (F): HA 4.098 4.098 4.486 -0.388 RESID 101 (F): C 173.115 173.115 174.124 -1.009 RESID 101 (F): CA 63.389 63.389 62.797 0.592 RESID 101 (F): CB 37.438 37.438 37.508 -0.070 RESID 101 (F): H 7.916 7.916 9.127 -1.211 RESID 102 (P): HA 4.078 4.078 4.017 0.061 RESID 102 (P): C 179.371 179.371 177.855 1.516 RESID 102 (P): CA 67.173 67.173 65.063 2.110 RESID 102 (P): CB 30.497 30.497 30.672 -0.175 RESID 103 (A): N 119.259 119.259 120.909 -1.650 RESID 103 (A): HA 4.043 4.043 3.935 0.108 RESID 103 (A): C 180.693 180.693 179.369 1.324 RESID 103 (A): CA 54.322 54.322 54.398 -0.076 RESID 103 (A): CB 18.420 18.420 17.471 0.949 RESID 103 (A): H 8.030 8.030 7.800 0.230 RESID 104 (L): N 121.207 121.207 119.399 1.808 RESID 104 (L): HA 4.164 4.164 3.898 0.266 RESID 104 (L): C 179.295 179.295 178.091 1.204 RESID 104 (L): CA 58.235 58.235 57.318 0.917 RESID 104 (L): CB 41.154 41.154 41.957 -0.803 RESID 104 (L): H 7.161 7.161 7.399 -0.238 RESID 105 (Q): N 123.941 123.941 119.056 4.885 RESID 105 (Q): HA 3.451 3.451 3.733 -0.282 RESID 105 (Q): C 176.984 176.984 178.183 -1.199 RESID 105 (Q): CA 59.986 59.986 59.255 0.731 RESID 105 (Q): CB 27.878 27.878 28.066 -0.188 RESID 105 (Q): H 8.836 8.836 7.619 1.217 RESID 106 (K): N 119.943 119.943 119.390 0.553 RESID 106 (K): HA 3.752 3.752 4.027 -0.275 RESID 106 (K): C 177.834 177.834 178.820 -0.986 RESID 106 (K): CA 60.337 60.337 58.778 1.559 RESID 106 (K): CB 32.380 32.380 31.957 0.423 RESID 106 (K): H 7.692 7.692 7.724 -0.032 RESID 107 (F): N 117.769 117.769 119.509 -1.740 RESID 107 (F): HA 4.378 4.378 4.447 -0.069 RESID 107 (F): C 176.089 176.089 178.081 -1.992 RESID 107 (F): CA 60.327 60.327 61.023 -0.696 RESID 107 (F): CB 40.477 40.477 39.288 1.189 RESID 107 (F): H 7.514 7.514 7.967 -0.453 RESID 108 (T): N 112.966 112.966 117.302 -4.336 RESID 108 (T): HA 3.196 3.196 3.912 -0.716 RESID 108 (T): C 174.656 174.656 176.904 -2.248 RESID 108 (T): CA 67.885 67.885 67.654 0.231 RESID 108 (T): CB 69.292 69.292 68.715 0.577 RESID 108 (T): H 8.541 8.541 8.754 -0.213 RESID 109 (V): N 118.515 118.515 122.221 -3.706 RESID 109 (V): HA 3.953 3.953 3.794 0.159 RESID 109 (V): C 178.009 178.009 177.398 0.611 RESID 109 (V): CA 65.110 65.110 66.606 -1.496 RESID 109 (V): CB 32.327 32.327 31.629 0.698 RESID 109 (V): H 8.065 8.065 8.032 0.033 RESID 110 (L): N 118.627 118.627 118.619 0.008 RESID 110 (L): HA 4.157 4.157 3.939 0.218 RESID 110 (L): C 178.351 178.351 177.994 0.357 RESID 110 (L): CA 57.133 57.133 56.972 0.161 RESID 110 (L): CB 40.985 40.985 42.096 -1.111 RESID 110 (L): H 7.224 7.224 7.494 -0.270 RESID 111 (D): N 119.092 119.092 118.749 0.343 RESID 111 (D): HA 4.325 4.325 4.492 -0.167 RESID 111 (D): C 178.644 178.644 177.596 1.048 RESID 111 (D): CA 57.243 57.243 57.042 0.201 RESID 111 (D): CB 39.330 39.330 41.312 -1.982 RESID 111 (D): H 7.719 7.719 8.184 -0.465 RESID 112 (L): N 114.990 114.990 117.056 -2.066 RESID 112 (L): HA 4.044 4.044 4.534 -0.490 RESID 112 (L): C 177.936 177.936 177.436 0.500 RESID 112 (L): CA 55.507 55.507 54.784 0.723 RESID 112 (L): CB 42.142 42.142 43.459 -1.317 RESID 112 (L): H 7.306 7.306 8.331 -1.025 RESID 113 (G): N 108.097 108.097 107.967 0.130 RESID 113 (G): C 175.161 175.161 174.457 0.704 RESID 113 (G): CA 47.080 47.080 46.256 0.824 RESID 113 (G): H 6.651 6.651 7.323 -0.672 RESID 114 (M): N 119.916 119.916 118.541 1.375 RESID 114 (M): HA 4.441 4.441 4.551 -0.110 RESID 114 (M): C 174.467 174.467 175.478 -1.011 RESID 114 (M): CA 55.303 55.303 54.605 0.698 RESID 114 (M): CB 35.820 35.820 35.390 0.430 RESID 114 (M): H 8.107 8.107 7.626 0.481 RESID 115 (V): N 120.592 120.592 121.260 -0.668 RESID 115 (V): HA 3.723 3.723 4.240 -0.517 RESID 115 (V): C 173.084 173.084 174.038 -0.954 RESID 115 (V): CA 62.921 62.921 61.632 1.289 RESID 115 (V): CB 33.192 33.192 30.906 2.286 RESID 115 (V): H 7.414 7.414 8.192 -0.778 RESID 116 (L): N 128.303 128.303 130.269 -1.966 RESID 116 (L): HA 5.176 5.176 5.152 0.024 RESID 116 (L): C 175.304 175.304 175.640 -0.336 RESID 116 (L): CA 53.335 53.335 53.485 -0.150 RESID 116 (L): CB 45.512 45.512 44.265 1.247 RESID 116 (L): H 7.872 7.872 8.464 -0.592 RESID 117 (L): N 129.470 129.470 128.341 1.129 RESID 117 (L): HA 4.922 4.922 4.975 -0.053 RESID 117 (L): C 173.512 173.512 174.481 -0.969 RESID 117 (L): CA 51.061 51.061 52.076 -1.015 RESID 117 (L): CB 43.824 43.824 46.060 -2.236 RESID 117 (L): H 9.331 9.331 8.929 0.402 RESID 118 (P): HA 5.167 5.167 4.939 0.228 RESID 118 (P): C 176.784 176.784 175.951 0.833 RESID 118 (P): CA 61.019 61.019 62.171 -1.152 RESID 118 (P): CB 32.806 32.806 32.670 0.136 RESID 119 (V): N 114.345 114.345 114.197 0.148 RESID 119 (V): HA 4.507 4.507 4.386 0.121 RESID 119 (V): C 174.881 174.881 174.572 0.309 RESID 119 (V): CA 59.150 59.150 60.510 -1.360 RESID 119 (V): CB 36.847 36.847 33.210 3.637 RESID 119 (V): H 8.775 8.775 8.535 0.240 RESID 120 (A): N 121.458 121.458 118.944 2.514 RESID 120 (A): HA 4.335 4.335 4.461 -0.126 RESID 120 (A): C 177.637 177.637 175.464 2.173 RESID 120 (A): CA 52.662 52.662 52.467 0.195 RESID 120 (A): CB 19.817 19.817 20.159 -0.342 RESID 120 (A): H 8.740 8.740 8.287 0.453 RESID 121 (S): N 106.201 106.201 112.823 -6.622 RESID 121 (S): HA 4.523 4.523 4.839 -0.316 RESID 121 (S): C 173.940 173.940 174.632 -0.692 RESID 121 (S): CA 56.668 56.668 56.931 -0.263 RESID 121 (S): CB 66.057 66.057 65.468 0.589 RESID 121 (S): H 7.147 7.147 7.731 -0.584 RESID 122 (Q): N 120.942 120.942 122.910 -1.968 RESID 122 (Q): HA 4.063 4.063 4.133 -0.070 RESID 122 (Q): C 178.350 178.350 177.338 1.012 RESID 122 (Q): CA 59.436 59.436 59.454 -0.018 RESID 122 (Q): CB 29.018 29.018 28.913 0.104 RESID 122 (Q): H 9.055 9.055 8.923 0.132 RESID 123 (M): N 118.978 118.978 115.768 3.210 RESID 123 (M): HA 3.947 3.947 4.347 -0.400 RESID 123 (M): C 179.161 179.161 178.238 0.923 RESID 123 (M): CA 58.802 58.802 57.429 1.373 RESID 123 (M): CB 31.305 31.305 31.724 -0.419 RESID 123 (M): H 7.950 7.950 8.133 -0.183 RESID 124 (E): N 121.747 121.747 120.244 1.503 RESID 124 (E): HA 3.897 3.897 3.916 -0.019 RESID 124 (E): C 179.272 179.272 178.715 0.557 RESID 124 (E): CA 59.686 59.686 59.833 -0.147 RESID 124 (E): CB 29.943 29.943 29.364 0.579 RESID 124 (E): H 7.729 7.729 7.865 -0.136 RESID 125 (A): N 121.208 121.208 122.042 -0.834 RESID 125 (A): HA 3.827 3.827 4.034 -0.207 RESID 125 (A): C 178.068 178.068 179.755 -1.687 RESID 125 (A): CA 54.330 54.330 55.488 -1.158 RESID 125 (A): CB 19.232 19.232 17.883 1.349 RESID 125 (A): H 8.083 8.083 7.766 0.317 RESID 126 (S): N 114.095 114.095 114.265 -0.170 RESID 126 (S): HA 3.527 3.527 4.081 -0.554 RESID 126 (S): C 175.129 175.129 176.625 -1.496 RESID 126 (S): CA 62.161 62.161 61.945 0.216 RESID 126 (S): CB 69.705 69.705 62.686 7.019 RESID 126 (S): H 7.975 7.975 7.957 0.018 RESID 127 (C): N 119.210 119.210 120.182 -0.972 RESID 127 (C): HA 3.819 3.819 4.343 -0.524 RESID 127 (C): C 177.016 177.016 176.606 0.410 RESID 127 (C): CA 62.351 62.351 61.898 0.453 RESID 127 (C): CB 26.714 26.714 27.764 -1.050 RESID 127 (C): H 6.869 6.869 7.953 -1.084 RESID 128 (L): N 122.342 122.342 122.119 0.223 RESID 128 (L): HA 3.947 3.947 3.970 -0.022 RESID 128 (L): C 178.010 178.010 178.541 -0.531 RESID 128 (L): CA 57.860 57.860 58.114 -0.254 RESID 128 (L): CB 41.951 41.951 42.176 -0.225 RESID 128 (L): H 7.527 7.527 8.578 -1.051 RESID 129 (V): N 119.021 119.021 118.883 0.138 RESID 129 (V): HA 3.035 3.035 3.576 -0.541 RESID 129 (V): C 177.035 177.035 178.127 -1.092 RESID 129 (V): CA 67.656 67.656 67.060 0.596 RESID 129 (V): CB 30.898 30.898 31.386 -0.488 RESID 129 (V): H 8.360 8.360 8.710 -0.350 RESID 130 (I): N 117.913 117.913 119.182 -1.269 RESID 130 (I): HA 3.292 3.292 3.532 -0.240 RESID 130 (I): C 177.834 177.834 177.505 0.329 RESID 130 (I): CA 64.592 64.592 65.448 -0.856 RESID 130 (I): CB 36.970 36.970 37.562 -0.592 RESID 130 (I): H 7.331 7.331 7.371 -0.040 RESID 131 (Q): N 120.359 120.359 119.082 1.277 RESID 131 (Q): HA 3.846 3.846 3.927 -0.081 RESID 131 (Q): C 178.708 178.708 178.544 0.164 RESID 131 (Q): CA 59.310 59.310 58.908 0.402 RESID 131 (Q): CB 28.102 28.102 28.461 -0.359 RESID 131 (Q): H 7.505 7.505 7.857 -0.352 RESID 132 (L): N 120.310 120.310 119.887 0.423 RESID 132 (L): HA 3.848 3.848 3.976 -0.128 RESID 132 (L): C 179.854 179.854 178.690 1.164 RESID 132 (L): CA 57.975 57.975 58.275 -0.300 RESID 132 (L): CB 41.902 41.902 42.106 -0.204 RESID 132 (L): H 8.270 8.270 7.633 0.637 RESID 133 (V): N 120.909 120.909 118.184 2.725 RESID 133 (V): HA 4.004 4.004 3.483 0.521 RESID 133 (V): C 178.791 178.791 178.281 0.510 RESID 133 (V): CA 58.026 58.026 66.218 -8.192 RESID 133 (V): CB 32.475 32.475 31.278 1.197 RESID 133 (V): H 8.162 8.162 7.350 0.812 RESID 134 (Q): N 120.073 120.073 119.650 0.423 RESID 134 (Q): HA 3.943 3.943 4.042 -0.099 RESID 134 (Q): C 178.374 178.374 178.032 0.342 RESID 134 (Q): CA 57.164 57.164 58.473 -1.309 RESID 134 (Q): CB 29.632 29.632 28.642 0.990 RESID 134 (Q): H 7.837 7.837 8.776 -0.939 RESID 135 (E): N 118.639 118.639 119.684 -1.045 RESID 135 (E): HA 3.902 3.902 4.048 -0.146 RESID 135 (E): C 177.986 177.986 178.770 -0.784 RESID 135 (E): CA 58.266 58.266 58.989 -0.723 RESID 135 (E): CB 29.593 29.593 29.476 0.117 RESID 135 (E): H 7.989 7.989 7.737 0.252 RESID 136 (Q): N 118.352 118.352 119.005 -0.653 RESID 136 (Q): HA 3.994 3.994 4.035 -0.041 RESID 136 (Q): C 176.807 176.807 178.218 -1.411 RESID 136 (Q): CA 56.762 56.762 58.683 -1.921 RESID 136 (Q): CB 28.835 28.835 28.740 0.095 RESID 136 (Q): H 7.845 7.845 7.682 0.163 RESID 137 (T): N 113.953 113.953 109.737 4.216 RESID 137 (T): HA 4.163 4.163 4.156 0.007 RESID 137 (T): C 174.267 174.267 174.182 0.085 RESID 137 (T): CA 64.611 64.611 62.123 2.488 RESID 137 (T): CB 69.280 69.280 68.430 0.850 RESID 137 (T): H 7.847 7.847 7.522 0.325 RESID 138 (K): N 122.289 122.289 119.318 2.971 RESID 138 (K): C 176.119 176.119 176.498 -0.379 RESID 138 (K): CA 56.329 56.329 57.245 -0.916 RESID 138 (K): CB 32.891 32.891 30.553 2.338 RESID 138 (K): H 7.607 7.607 8.017 -0.410 N HA C CA CB H RESID 3 (K): 0.791 -0.382 -1.500 -0.362 0.582 0.005 RESID 4 (N): 4.891 ----- -0.061 -1.755 2.777 0.047 RESID 6 (P): ----- -0.142 0.178 -0.563 0.057 ----- RESID 7 (D): -2.866 -0.166 0.815 0.758 0.079 0.108 RESID 8 (D): 1.963 0.180 0.096 -0.751 1.758 -0.507 RESID 9 (T): -0.513 -0.279 -0.693 -0.249 0.362 -0.479 RESID 10 (G): 1.717 ----- -1.182 -0.716 ----- 0.057 RESID 11 (P): ----- -0.394 -0.564 0.372 0.176 ----- RESID 12 (V): -1.791 -0.264 -1.570 -2.602 1.159 -1.052 RESID 13 (H): 8.068 -0.196 -0.566 1.551 0.655 -0.232 RESID 14 (V): 7.406 0.260 -0.858 -3.380 2.284 0.169 RESID 15 (P): ----- -0.277 -2.209 -1.221 -0.933 ----- RESID 16 (L): 3.005 -0.084 3.991 0.939 1.894 0.092 RESID 17 (G): 10.027 ----- -0.704 0.934 ----- 1.615 RESID 18 (H): -1.473 0.923 -0.707 -1.581 0.907 -0.229 RESID 19 (I): -4.496 0.071 -0.496 0.297 -0.059 0.244 RESID 20 (V): 1.290 -0.057 -0.369 0.807 -1.084 -0.541 RESID 21 (A): 5.088 -0.148 -0.254 -0.505 1.187 0.442 RESID 22 (N): -0.158 -0.228 -0.465 2.142 -0.032 0.167 RESID 23 (E): 1.535 -0.037 -1.293 -0.709 0.575 -0.246 RESID 24 (K): 1.381 -0.333 -2.226 -0.206 -1.854 0.327 RESID 25 (W): -4.281 -0.207 0.585 -1.973 -0.032 -0.051 RESID 26 (R): 8.107 -0.857 -0.346 1.279 -0.370 0.310 RESID 27 (G): 7.525 ----- 0.744 0.529 ----- 1.392 RESID 28 (S): 0.706 -0.064 0.163 1.427 0.254 0.652 RESID 29 (Q): -0.699 -0.063 0.853 1.132 -0.668 0.117 RESID 30 (L): -0.953 -0.449 -0.176 1.165 1.140 0.511 RESID 31 (A): -1.045 -0.437 0.163 0.045 0.710 0.033 RESID 32 (Q): 3.540 -0.356 1.978 0.992 -0.163 0.393 RESID 33 (E): -1.360 -0.156 -0.642 -0.871 -0.490 0.173 RESID 34 (M): -1.810 -0.178 -0.769 -0.653 1.575 -0.323 RESID 35 (Q): 0.300 -0.290 -1.331 0.630 -0.475 -0.397 RESID 36 (G): 5.027 ----- -0.178 0.099 ----- -0.101 RESID 37 (K): 1.020 -0.411 -0.852 0.701 -0.836 0.271 RESID 38 (I): -2.729 -0.355 -0.988 0.070 -0.154 -0.562 RESID 39 (K): -1.392 -0.179 -0.447 0.304 0.933 -1.369 RESID 40 (L): -3.309 -0.263 0.006 0.721 0.876 -0.140 RESID 41 (I): -0.554 -0.051 -0.614 0.633 2.903 -0.537 RESID 42 (F): -2.916 0.467 -0.084 -0.002 2.480 -0.135 RESID 43 (E): -4.754 0.060 -0.016 -0.003 0.546 -0.682 RESID 44 (D): -0.900 0.175 0.269 -1.020 1.437 -0.118 RESID 45 (G): -6.123 ----- 0.408 1.511 ----- 0.151 RESID 46 (L): -3.221 -0.101 0.253 -1.310 2.017 -0.460 RESID 47 (T): 3.742 -0.130 ----- 5.091 ----- 0.636 RESID 48 (P): ----- -0.076 ----- -0.713 -0.686 ----- RESID 49 (D): -0.545 0.066 -1.059 3.762 1.085 -0.082 RESID 50 (F): -7.874 0.021 1.060 -0.956 0.267 -0.668 RESID 51 (Y): -0.497 -0.159 -1.266 1.598 0.599 1.358 RESID 52 (L): -6.350 0.092 -0.693 -1.601 0.051 -0.343 RESID 53 (S): 1.747 -0.288 -0.240 -0.638 0.466 0.774 RESID 54 (N): -2.082 -0.202 0.050 1.433 -0.248 -0.116 RESID 55 (R): -4.982 -0.051 1.737 -0.335 -1.010 0.005 RESID 56 (C): 4.907 0.508 0.020 -0.529 -3.377 -0.451 RESID 57 (C): 5.518 0.475 -12.120 -2.569 1.120 0.194 RESID 58 (I): -2.098 0.266 1.458 -1.388 -0.245 0.050 RESID 59 (L): 3.283 -0.071 -2.280 0.723 -3.542 0.766 RESID 60 (Y): 4.657 0.245 0.761 -0.431 0.922 1.038 RESID 61 (V): 5.592 -0.562 0.296 1.218 -2.243 0.762 RESID 62 (T): -0.666 -0.599 0.083 1.377 1.029 -1.081 RESID 63 (E): -6.990 -0.084 -0.394 -0.048 0.947 -0.050 RESID 64 (A): -1.579 0.003 0.545 -0.171 -0.238 0.376 RESID 65 (D): 1.128 -0.210 -0.370 0.476 0.761 -0.646 RESID 66 (L): -2.124 -0.177 0.593 -0.753 -0.445 0.057 RESID 67 (V): 1.941 -0.575 -0.467 -0.575 0.867 -0.142 RESID 68 (A): -0.807 -0.240 -0.311 -0.019 -0.938 -0.211 RESID 69 (G): -1.698 ----- -0.235 -0.298 ----- -1.225 RESID 70 (N): 1.371 0.074 2.933 -0.091 -1.524 0.596 RESID 71 (G): 3.486 ----- 1.939 2.020 ----- 0.297 RESID 72 (Y): -3.710 -0.335 -0.290 0.632 -1.159 -0.220 RESID 73 (R): -0.550 -0.678 -0.147 0.349 -0.504 -1.864 RESID 74 (K): -1.106 -0.246 0.585 0.625 0.110 -1.416 RESID 75 (R): -0.155 -0.222 -1.339 0.835 1.270 0.178 RESID 76 (L): -1.683 -0.315 -0.547 1.910 -0.302 -0.879 RESID 77 (V): -0.388 -0.295 -0.444 -0.073 0.606 0.140 RESID 78 (R): 0.155 -0.090 0.609 0.468 0.667 -0.118 RESID 79 (V): 1.669 -0.294 0.062 0.830 -0.051 -0.435 RESID 80 (R): 4.375 -0.161 0.834 -0.547 -1.311 0.276 RESID 81 (N): -0.248 -0.109 -1.363 -1.108 -0.547 -0.433 RESID 82 (S): 1.232 0.080 0.371 -2.135 0.384 -0.617 RESID 83 (N): 5.134 -0.395 1.559 0.829 -1.173 -0.292 RESID 84 (N): -2.422 -0.394 0.250 0.289 0.634 0.160 RESID 85 (L): -1.908 -0.233 -1.608 -0.115 1.747 -0.865 RESID 86 (K): 3.903 -0.116 -0.737 -0.766 2.212 0.004 RESID 87 (G): 2.865 ----- -1.096 1.358 ----- 0.919 RESID 88 (I): 6.661 -0.964 -0.479 0.683 -1.060 -0.172 RESID 89 (V): 4.865 0.270 -0.423 0.485 -1.016 -0.199 RESID 90 (V): 2.603 0.031 -1.132 -0.043 -0.372 0.488 RESID 91 (V): -2.858 0.333 -1.301 -2.903 -0.217 -0.452 RESID 92 (E): 1.546 -0.295 -1.519 0.750 -2.651 -0.837 RESID 93 (K): 5.047 -0.233 -2.095 -1.326 0.393 0.447 RESID 94 (T): 3.071 0.073 0.713 -4.207 2.061 0.056 RESID 95 (R): 0.704 -0.696 1.328 2.421 -2.705 0.769 RESID 96 (M): -3.812 -0.017 -0.224 -0.078 0.894 -0.133 RESID 97 (S): -3.081 0.507 0.954 -3.480 2.138 -0.344 RESID 98 (E): 5.224 -0.434 0.955 1.260 0.560 -0.576 RESID 99 (Q): -0.540 -0.233 -1.287 -0.551 -1.408 0.738 RESID 100 (Y): 1.570 -0.210 0.124 0.969 -0.493 -0.715 RESID 101 (F): -1.338 -0.388 -1.009 0.592 -0.070 -1.211 RESID 102 (P): ----- 0.061 1.516 2.110 -0.175 ----- RESID 103 (A): -1.650 0.108 1.324 -0.076 0.949 0.230 RESID 104 (L): 1.808 0.266 1.204 0.917 -0.803 -0.238 RESID 105 (Q): 4.885 -0.282 -1.199 0.731 -0.188 1.217 RESID 106 (K): 0.553 -0.275 -0.986 1.559 0.423 -0.032 RESID 107 (F): -1.740 -0.069 -1.992 -0.696 1.189 -0.453 RESID 108 (T): -4.336 -0.716 -2.248 0.231 0.577 -0.213 RESID 109 (V): -3.706 0.159 0.611 -1.496 0.698 0.033 RESID 110 (L): 0.008 0.218 0.357 0.161 -1.111 -0.270 RESID 111 (D): 0.343 -0.167 1.048 0.201 -1.982 -0.465 RESID 112 (L): -2.066 -0.490 0.500 0.723 -1.317 -1.025 RESID 113 (G): 0.130 ----- 0.704 0.824 ----- -0.672 RESID 114 (M): 1.375 -0.110 -1.011 0.698 0.430 0.481 RESID 115 (V): -0.668 -0.517 -0.954 1.289 2.286 -0.778 RESID 116 (L): -1.966 0.024 -0.336 -0.150 1.247 -0.592 RESID 117 (L): 1.129 -0.053 -0.969 -1.015 -2.236 0.402 RESID 118 (P): ----- 0.228 0.833 -1.152 0.136 ----- RESID 119 (V): 0.148 0.121 0.309 -1.360 3.637 0.240 RESID 120 (A): 2.514 -0.126 2.173 0.195 -0.342 0.453 RESID 121 (S): -6.622 -0.316 -0.692 -0.263 0.589 -0.584 RESID 122 (Q): -1.968 -0.070 1.012 -0.018 0.104 0.132 RESID 123 (M): 3.210 -0.400 0.923 1.373 -0.419 -0.183 RESID 124 (E): 1.503 -0.019 0.557 -0.147 0.579 -0.136 RESID 125 (A): -0.834 -0.207 -1.687 -1.158 1.349 0.317 RESID 126 (S): -0.170 -0.554 -1.496 0.216 7.019 0.018 RESID 127 (C): -0.972 -0.524 0.410 0.453 -1.050 -1.084 RESID 128 (L): 0.223 -0.022 -0.531 -0.254 -0.225 -1.051 RESID 129 (V): 0.138 -0.541 -1.092 0.596 -0.488 -0.350 RESID 130 (I): -1.269 -0.240 0.329 -0.856 -0.592 -0.040 RESID 131 (Q): 1.277 -0.081 0.164 0.402 -0.359 -0.352 RESID 132 (L): 0.423 -0.128 1.164 -0.300 -0.204 0.637 RESID 133 (V): 2.725 0.521 0.510 -8.192 1.197 0.812 RESID 134 (Q): 0.423 -0.099 0.342 -1.309 0.990 -0.939 RESID 135 (E): -1.045 -0.146 -0.784 -0.723 0.117 0.252 RESID 136 (Q): -0.653 -0.041 -1.411 -1.921 0.095 0.163 RESID 137 (T): 4.216 0.007 0.085 2.488 0.850 0.325 RESID 138 (K): 2.971 ----- -0.379 -0.916 2.338 -0.410 DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 130 Average Difference: -0.421 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 143 Average Difference: 0.138 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 134 Average Difference: 0.216 +/- 1.479 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 136 Average Difference: 0.027 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 126 Average Difference: -0.216 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 130 Average Difference: 0.087 +/- 0.591 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 120.685 2.393 RESID 2 (E): HA 4.160 4.160 4.911 -0.751 RESID 2 (E): C 175.765 175.765 175.635 0.130 RESID 2 (E): CA 56.353 56.353 55.896 0.457 RESID 2 (E): CB 30.041 30.041 33.152 -3.111 RESID 2 (E): H 8.313 8.313 8.330 -0.017 RESID 3 (K): N 124.091 124.091 120.213 3.878 RESID 3 (K): HA 4.013 4.013 4.507 -0.494 RESID 3 (K): C 174.713 174.713 175.543 -0.830 RESID 3 (K): CA 56.240 56.240 55.714 0.526 RESID 3 (K): CB 33.400 33.400 33.549 -0.149 RESID 3 (K): H 8.243 8.243 8.245 -0.002 RESID 4 (N): N 121.184 121.184 120.695 0.489 RESID 4 (N): C 172.940 172.940 173.225 -0.285 RESID 4 (N): CA 50.404 50.404 52.191 -1.787 RESID 4 (N): CB 41.212 41.212 39.030 2.182 RESID 4 (N): H 8.086 8.086 8.421 -0.335 RESID 6 (P): HA 4.222 4.222 4.599 -0.377 RESID 6 (P): C 176.390 176.390 176.015 0.375 RESID 6 (P): CA 63.267 63.267 62.817 0.450 RESID 6 (P): CB 32.008 32.008 32.844 -0.836 RESID 7 (D): N 120.412 120.412 119.728 0.684 RESID 7 (D): HA 4.402 4.402 4.601 -0.199 RESID 7 (D): C 175.911 175.911 176.201 -0.290 RESID 7 (D): CA 54.248 54.248 53.670 0.578 RESID 7 (D): CB 41.210 41.210 40.273 0.937 RESID 7 (D): H 8.175 8.175 8.333 -0.158 RESID 8 (D): N 121.448 121.448 118.644 2.804 RESID 8 (D): HA 4.554 4.554 4.367 0.187 RESID 8 (D): C 176.334 176.334 176.074 0.260 RESID 8 (D): CA 54.240 54.240 55.183 -0.943 RESID 8 (D): CB 41.354 41.354 40.266 1.089 RESID 8 (D): H 8.080 8.080 8.148 -0.068 RESID 9 (T): N 114.376 114.376 112.977 1.399 RESID 9 (T): HA 4.170 4.170 3.991 0.179 RESID 9 (T): C 174.565 174.565 175.293 -0.728 RESID 9 (T): CA 62.018 62.018 63.548 -1.530 RESID 9 (T): CB 69.655 69.655 68.323 1.332 RESID 9 (T): H 7.982 7.982 8.149 -0.167 RESID 10 (G): N 111.726 111.726 108.957 2.769 RESID 10 (G): C 171.287 171.287 172.846 -1.559 RESID 10 (G): CA 44.627 44.627 45.730 -1.103 RESID 10 (G): H 8.051 8.051 8.526 -0.475 RESID 11 (P): HA 4.298 4.298 4.214 0.084 RESID 11 (P): C 176.417 176.417 176.293 0.124 RESID 11 (P): CA 63.173 63.173 62.807 0.366 RESID 11 (P): CB 32.419 32.419 30.538 1.881 RESID 12 (V): N 120.990 120.990 122.439 -1.449 RESID 12 (V): HA 3.757 3.757 3.535 0.222 RESID 12 (V): C 174.604 174.604 175.604 -1.000 RESID 12 (V): CA 61.747 61.747 63.299 -1.552 RESID 12 (V): CB 33.506 33.506 31.795 1.711 RESID 12 (V): H 7.667 7.667 7.981 -0.314 RESID 13 (H): N 123.020 123.020 126.527 -3.507 RESID 13 (H): HA 4.387 4.387 4.746 -0.359 RESID 13 (H): C 173.601 173.601 174.666 -1.065 RESID 13 (H): CA 55.731 55.731 52.358 3.373 RESID 13 (H): CB 30.039 30.039 27.874 2.165 RESID 13 (H): H 8.088 8.088 7.756 0.332 RESID 14 (V): N 126.633 126.633 118.851 7.782 RESID 14 (V): HA 3.941 3.941 3.840 0.101 RESID 14 (V): C 173.591 173.591 175.007 -1.416 RESID 14 (V): CA 59.095 59.095 61.836 -2.741 RESID 14 (V): CB 32.976 32.976 31.528 1.448 RESID 14 (V): H 8.128 8.128 8.143 -0.015 RESID 15 (P): HA 4.042 4.042 4.659 -0.617 RESID 15 (P): C 175.581 175.581 175.708 -0.127 RESID 15 (P): CA 62.314 62.314 62.725 -0.411 RESID 15 (P): CB 31.352 31.352 32.924 -1.572 RESID 16 (L): N 122.170 122.170 123.365 -1.195 RESID 16 (L): HA 4.073 4.073 4.577 -0.504 RESID 16 (L): C 180.683 180.683 177.689 2.994 RESID 16 (L): CA 56.442 56.442 54.781 1.661 RESID 16 (L): CB 41.855 41.855 42.460 -0.605 RESID 16 (L): H 8.070 8.070 8.425 -0.355 RESID 17 (G): N 114.931 114.931 108.665 6.266 RESID 17 (G): C 173.075 173.075 173.692 -0.617 RESID 17 (G): CA 45.757 45.757 45.477 0.280 RESID 17 (G): H 9.325 9.325 8.387 0.938 RESID 18 (H): N 117.638 117.638 123.108 -5.470 RESID 18 (H): HA 5.386 5.386 4.958 0.428 RESID 18 (H): C 173.186 173.186 173.934 -0.748 RESID 18 (H): CA 54.007 54.007 53.463 0.544 RESID 18 (H): CB 31.691 31.691 31.960 -0.269 RESID 18 (H): H 7.803 7.803 7.311 0.492 RESID 19 (I): N 114.669 114.669 119.340 -4.671 RESID 19 (I): HA 4.372 4.372 4.497 -0.125 RESID 19 (I): C 174.449 174.449 175.359 -0.910 RESID 19 (I): CA 60.368 60.368 58.623 1.744 RESID 19 (I): CB 42.044 42.044 40.242 1.802 RESID 19 (I): H 8.059 8.059 8.577 -0.518 RESID 20 (V): N 124.211 124.211 119.425 4.786 RESID 20 (V): HA 4.730 4.730 4.966 -0.236 RESID 20 (V): C 174.104 174.104 174.701 -0.597 RESID 20 (V): CA 61.322 61.322 60.434 0.888 RESID 20 (V): CB 33.255 33.255 34.990 -1.735 RESID 20 (V): H 7.525 7.525 8.096 -0.571 RESID 21 (A): N 131.125 131.125 126.533 4.592 RESID 21 (A): HA 5.095 5.095 5.421 -0.326 RESID 21 (A): C 175.389 175.389 175.887 -0.498 RESID 21 (A): CA 49.175 49.175 49.486 -0.311 RESID 21 (A): CB 24.297 24.297 23.396 0.901 RESID 21 (A): H 9.395 9.395 9.357 0.038 RESID 22 (N): N 120.999 120.999 120.724 0.275 RESID 22 (N): HA 4.805 4.805 4.761 0.044 RESID 22 (N): C 176.336 176.336 177.396 -1.060 RESID 22 (N): CA 54.289 54.289 53.303 0.986 RESID 22 (N): CB 39.822 39.822 39.475 0.347 RESID 22 (N): H 8.345 8.345 8.172 0.173 RESID 23 (E): N 128.726 128.726 127.775 0.951 RESID 23 (E): HA 3.927 3.927 3.980 -0.053 RESID 23 (E): C 176.348 176.348 177.278 -0.930 RESID 23 (E): CA 59.171 59.171 60.112 -0.941 RESID 23 (E): CB 30.365 30.365 29.793 0.572 RESID 23 (E): H 7.951 7.951 8.264 -0.313 RESID 24 (K): N 119.166 119.166 117.895 1.271 RESID 24 (K): HA 3.895 3.895 4.205 -0.310 RESID 24 (K): C 176.782 176.782 178.921 -2.139 RESID 24 (K): CA 58.379 58.379 58.171 0.208 RESID 24 (K): CB 30.846 30.846 32.408 -1.562 RESID 24 (K): H 8.583 8.583 8.284 0.299 RESID 25 (W): N 118.053 118.053 121.698 -3.645 RESID 25 (W): HA 4.326 4.326 4.527 -0.201 RESID 25 (W): C 177.280 177.280 176.530 0.750 RESID 25 (W): CA 56.722 56.722 59.080 -2.358 RESID 25 (W): CB 29.506 29.506 29.694 -0.188 RESID 25 (W): H 8.169 8.169 8.451 -0.282 RESID 26 (R): N 127.838 127.838 118.889 8.949 RESID 26 (R): HA 3.302 3.302 4.168 -0.866 RESID 26 (R): C 177.506 177.506 178.656 -1.150 RESID 26 (R): CA 59.147 59.147 58.621 0.526 RESID 26 (R): CB 29.305 29.305 29.971 -0.666 RESID 26 (R): H 7.879 7.879 7.561 0.318 RESID 27 (G): N 116.455 116.455 108.209 8.246 RESID 27 (G): C 174.037 174.037 173.575 0.462 RESID 27 (G): CA 45.513 45.513 44.958 0.555 RESID 27 (G): H 8.968 8.968 7.860 1.108 RESID 28 (S): N 115.316 115.316 115.460 -0.144 RESID 28 (S): HA 4.357 4.357 4.563 -0.206 RESID 28 (S): C 174.705 174.705 174.389 0.316 RESID 28 (S): CA 58.055 58.055 56.539 1.516 RESID 28 (S): CB 65.852 65.852 65.677 0.175 RESID 28 (S): H 7.718 7.718 7.826 -0.108 RESID 29 (Q): N 124.252 124.252 123.707 0.545 RESID 29 (Q): HA 3.940 3.940 4.260 -0.320 RESID 29 (Q): C 178.221 178.221 177.393 0.828 RESID 29 (Q): CA 59.678 59.678 58.401 1.277 RESID 29 (Q): CB 27.932 27.932 28.689 -0.756 RESID 29 (Q): H 8.987 8.987 8.794 0.193 RESID 30 (L): N 119.516 119.516 120.670 -1.154 RESID 30 (L): HA 3.649 3.649 4.133 -0.484 RESID 30 (L): C 177.674 177.674 177.802 -0.128 RESID 30 (L): CA 59.240 59.240 57.724 1.516 RESID 30 (L): CB 42.377 42.377 40.958 1.419 RESID 30 (L): H 8.469 8.469 7.530 0.939 RESID 31 (A): N 118.887 118.887 119.303 -0.416 RESID 31 (A): HA 3.787 3.787 4.215 -0.428 RESID 31 (A): C 179.914 179.914 179.801 0.113 RESID 31 (A): CA 55.346 55.346 54.896 0.450 RESID 31 (A): CB 18.725 18.725 18.296 0.429 RESID 31 (A): H 7.965 7.965 8.580 -0.615 RESID 32 (Q): N 119.187 119.187 116.366 2.821 RESID 32 (Q): HA 3.874 3.874 4.178 -0.304 RESID 32 (Q): C 179.160 179.160 178.979 0.181 RESID 32 (Q): CA 59.072 59.072 58.437 0.635 RESID 32 (Q): CB 28.676 28.676 28.649 0.027 RESID 32 (Q): H 8.292 8.292 7.799 0.493 RESID 33 (E): N 117.845 117.845 121.139 -3.294 RESID 33 (E): HA 3.932 3.932 4.038 -0.106 RESID 33 (E): C 178.487 178.487 178.831 -0.344 RESID 33 (E): CA 57.948 57.948 59.185 -1.237 RESID 33 (E): CB 29.221 29.221 29.288 -0.067 RESID 33 (E): H 8.157 8.157 8.145 0.012 RESID 34 (M): N 116.546 116.546 117.774 -1.228 RESID 34 (M): HA 3.911 3.911 4.028 -0.117 RESID 34 (M): C 176.992 176.992 177.486 -0.494 RESID 34 (M): CA 58.485 58.485 59.349 -0.864 RESID 34 (M): CB 34.045 34.045 32.428 1.617 RESID 34 (M): H 7.452 7.452 7.770 -0.318 RESID 35 (Q): N 118.259 118.259 116.565 1.694 RESID 35 (Q): HA 4.219 4.219 4.488 -0.269 RESID 35 (Q): C 176.544 176.544 177.604 -1.060 RESID 35 (Q): CA 58.039 58.039 57.263 0.776 RESID 35 (Q): CB 28.381 28.381 28.263 0.118 RESID 35 (Q): H 7.605 7.605 7.606 -0.001 RESID 36 (G): N 110.354 110.354 104.854 5.500 RESID 36 (G): C 174.291 174.291 174.456 -0.165 RESID 36 (G): CA 45.517 45.517 45.513 0.004 RESID 36 (G): H 8.178 8.178 8.127 0.051 RESID 37 (K): N 119.406 119.406 118.122 1.284 RESID 37 (K): HA 4.254 4.254 4.423 -0.169 RESID 37 (K): C 175.387 175.387 176.079 -0.692 RESID 37 (K): CA 57.173 57.173 56.298 0.875 RESID 37 (K): CB 35.261 35.261 35.220 0.041 RESID 37 (K): H 7.837 7.837 7.813 0.024 RESID 38 (I): N 118.201 118.201 121.333 -3.132 RESID 38 (I): HA 4.138 4.138 4.257 -0.119 RESID 38 (I): C 172.937 172.937 173.944 -1.007 RESID 38 (I): CA 59.055 59.055 58.853 0.202 RESID 38 (I): CB 41.631 41.631 40.954 0.677 RESID 38 (I): H 7.821 7.821 7.937 -0.116 RESID 39 (K): N 122.826 122.826 123.150 -0.324 RESID 39 (K): HA 4.187 4.187 4.631 -0.444 RESID 39 (K): C 174.751 174.751 174.863 -0.112 RESID 39 (K): CA 55.865 55.865 56.000 -0.135 RESID 39 (K): CB 33.007 33.007 33.917 -0.910 RESID 39 (K): H 7.126 7.126 8.608 -1.482 RESID 40 (L): N 124.298 124.298 124.050 0.248 RESID 40 (L): HA 4.667 4.667 5.342 -0.675 RESID 40 (L): C 176.473 176.473 175.247 1.226 RESID 40 (L): CA 54.607 54.607 53.079 1.528 RESID 40 (L): CB 44.102 44.102 45.632 -1.530 RESID 40 (L): H 8.102 8.102 8.468 -0.366 RESID 41 (I): N 124.128 124.128 121.660 2.468 RESID 41 (I): HA 4.092 4.092 3.712 0.380 RESID 41 (I): C 174.360 174.360 173.862 0.498 RESID 41 (I): CA 60.208 60.208 59.821 0.387 RESID 41 (I): CB 40.867 40.867 42.429 -1.562 RESID 41 (I): H 8.208 8.208 8.027 0.181 RESID 42 (F): N 125.226 125.226 122.591 2.635 RESID 42 (F): HA 5.501 5.501 5.697 -0.196 RESID 42 (F): C 176.313 176.313 176.050 0.263 RESID 42 (F): CA 57.720 57.720 55.962 1.758 RESID 42 (F): CB 41.630 41.630 40.347 1.283 RESID 42 (F): H 8.636 8.636 7.820 0.816 RESID 43 (E): N 121.397 121.397 124.134 -2.737 RESID 43 (E): HA 4.643 4.643 4.583 0.060 RESID 43 (E): C 175.211 175.211 175.082 0.129 RESID 43 (E): CA 55.131 55.131 55.272 -0.141 RESID 43 (E): CB 33.367 33.367 33.431 -0.064 RESID 43 (E): H 8.589 8.589 8.689 -0.100 RESID 44 (D): N 124.759 124.759 125.927 -1.168 RESID 44 (D): HA 4.708 4.708 4.640 0.068 RESID 44 (D): C 177.308 177.308 176.125 1.183 RESID 44 (D): CA 53.737 53.737 53.905 -0.168 RESID 44 (D): CB 42.365 42.365 39.937 2.428 RESID 44 (D): H 8.729 8.729 8.841 -0.112 RESID 45 (G): N 108.414 108.414 112.838 -4.424 RESID 45 (G): C 174.426 174.426 173.958 0.468 RESID 45 (G): CA 46.367 46.367 45.450 0.917 RESID 45 (G): H 8.564 8.564 7.940 0.624 RESID 46 (L): N 119.025 119.025 121.128 -2.103 RESID 46 (L): HA 4.356 4.356 4.192 0.164 RESID 46 (L): C 177.414 177.414 176.580 0.834 RESID 46 (L): CA 54.189 54.189 55.622 -1.433 RESID 46 (L): CB 43.853 43.853 42.452 1.401 RESID 46 (L): H 7.130 7.130 7.760 -0.630 RESID 47 (T): N 117.926 117.926 112.784 5.142 RESID 47 (T): HA 4.326 4.326 4.522 -0.196 RESID 47 (T): CA 67.458 67.458 62.810 4.648 RESID 47 (T): H 9.042 9.042 8.029 1.013 RESID 48 (P): HA 4.163 4.163 4.192 -0.029 RESID 48 (P): CA 62.301 62.301 63.435 -1.134 RESID 48 (P): CB 31.524 31.524 32.231 -0.707 RESID 49 (D): N 116.671 116.671 117.943 -1.272 RESID 49 (D): HA 4.336 4.336 4.117 0.219 RESID 49 (D): C 174.082 174.082 175.093 -1.011 RESID 49 (D): CA 58.985 58.985 55.432 3.553 RESID 49 (D): CB 43.773 43.773 42.228 1.545 RESID 49 (D): H 7.731 7.731 8.000 -0.269 RESID 50 (F): N 109.227 109.227 117.047 -7.820 RESID 50 (F): HA 5.488 5.488 5.473 0.015 RESID 50 (F): C 175.293 175.293 174.497 0.796 RESID 50 (F): CA 55.516 55.516 56.365 -0.849 RESID 50 (F): CB 43.280 43.280 42.264 1.016 RESID 50 (F): H 7.324 7.324 7.898 -0.574 RESID 51 (Y): N 122.688 122.688 124.170 -1.482 RESID 51 (Y): HA 4.717 4.717 4.811 -0.094 RESID 51 (Y): C 174.427 174.427 174.949 -0.522 RESID 51 (Y): CA 59.097 59.097 57.591 1.506 RESID 51 (Y): CB 39.893 39.893 39.511 0.382 RESID 51 (Y): H 9.944 9.944 9.126 0.818 RESID 52 (L): N 121.948 121.948 128.319 -6.371 RESID 52 (L): HA 4.231 4.231 4.136 0.095 RESID 52 (L): C 175.771 175.771 176.425 -0.654 RESID 52 (L): CA 55.320 55.320 56.096 -0.776 RESID 52 (L): CB 42.874 42.874 42.684 0.189 RESID 52 (L): H 8.225 8.225 8.000 0.225 RESID 53 (S): N 111.729 111.729 108.206 3.523 RESID 53 (S): HA 4.267 4.267 4.464 -0.197 RESID 53 (S): C 173.134 173.134 172.400 0.734 RESID 53 (S): CA 56.843 56.843 57.110 -0.267 RESID 53 (S): CB 64.642 64.642 63.577 1.065 RESID 53 (S): H 8.487 8.487 6.845 1.642 RESID 54 (N): N 116.204 116.204 120.633 -4.429 RESID 54 (N): HA 4.388 4.388 5.006 -0.618 RESID 54 (N): C 175.095 175.095 175.054 0.041 RESID 54 (N): CA 55.905 55.905 52.931 2.974 RESID 54 (N): CB 37.761 37.761 37.093 0.668 RESID 54 (N): H 8.682 8.682 8.675 0.007 RESID 55 (R): N 112.605 112.605 116.912 -4.307 RESID 55 (R): HA 4.607 4.607 4.352 0.255 RESID 55 (R): C 175.506 175.506 174.192 1.314 RESID 55 (R): CA 55.586 55.586 56.894 -1.308 RESID 55 (R): CB 31.688 31.688 30.663 1.025 RESID 55 (R): H 7.783 7.783 7.973 -0.190 RESID 56 (C): N 122.261 122.261 119.702 2.559 RESID 56 (C): HA 5.194 5.194 5.541 -0.347 RESID 56 (C): C 172.619 172.619 173.282 -0.663 RESID 56 (C): CA 58.099 58.099 57.753 0.346 RESID 56 (C): CB 28.338 28.338 31.028 -2.690 RESID 56 (C): H 7.379 7.379 7.502 -0.123 RESID 57 (C): N 124.705 124.705 120.859 3.846 RESID 57 (C): HA 5.380 5.380 5.258 0.122 RESID 57 (C): C 160.640 160.640 172.573 -11.933 RESID 57 (C): CA 54.521 54.521 55.160 -0.639 RESID 57 (C): CB 32.506 32.506 31.645 0.861 RESID 57 (C): H 8.980 8.980 8.312 0.668 RESID 58 (I): N 118.279 118.279 118.747 -0.468 RESID 58 (I): HA 5.181 5.181 4.961 0.220 RESID 58 (I): C 175.707 175.707 174.041 1.666 RESID 58 (I): CA 58.535 58.535 60.291 -1.756 RESID 58 (I): CB 41.538 41.538 41.852 -0.314 RESID 58 (I): H 8.960 8.960 8.599 0.361 RESID 59 (L): N 130.422 130.422 128.481 1.941 RESID 59 (L): HA 4.716 4.716 4.794 -0.078 RESID 59 (L): C 172.275 172.275 174.439 -2.164 RESID 59 (L): CA 53.756 53.756 52.804 0.952 RESID 59 (L): CB 42.530 42.530 44.628 -2.098 RESID 59 (L): H 9.078 9.078 8.950 0.128 RESID 60 (Y): N 129.820 129.820 128.852 0.968 RESID 60 (Y): HA 5.110 5.110 4.576 0.534 RESID 60 (Y): C 174.911 174.911 174.823 0.088 RESID 60 (Y): CA 56.689 56.689 58.285 -1.597 RESID 60 (Y): CB 41.643 41.643 38.861 2.782 RESID 60 (Y): H 10.120 10.120 8.631 1.489 RESID 61 (V): N 132.504 132.504 128.334 4.170 RESID 61 (V): HA 4.232 4.232 4.203 0.029 RESID 61 (V): C 174.433 174.433 174.470 -0.037 RESID 61 (V): CA 61.641 61.641 60.727 0.914 RESID 61 (V): CB 33.305 33.305 34.902 -1.597 RESID 61 (V): H 8.903 8.903 8.576 0.327 RESID 62 (T): N 116.863 116.863 115.590 1.273 RESID 62 (T): HA 4.024 4.024 4.607 -0.583 RESID 62 (T): C 175.118 175.118 174.901 0.217 RESID 62 (T): CA 60.650 60.650 59.784 0.866 RESID 62 (T): CB 72.134 72.134 71.988 0.146 RESID 62 (T): H 8.559 8.559 7.935 0.624 RESID 63 (E): N 120.767 120.767 124.890 -4.123 RESID 63 (E): HA 3.776 3.776 3.768 0.008 RESID 63 (E): C 177.194 177.194 177.571 -0.377 RESID 63 (E): CA 60.496 60.496 60.602 -0.106 RESID 63 (E): CB 30.709 30.709 29.341 1.368 RESID 63 (E): H 9.165 9.165 8.500 0.665 RESID 64 (A): N 119.167 119.167 120.715 -1.548 RESID 64 (A): HA 3.998 3.998 3.973 0.025 RESID 64 (A): C 180.477 180.477 179.963 0.514 RESID 64 (A): CA 54.912 54.912 54.849 0.063 RESID 64 (A): CB 17.899 17.899 18.064 -0.165 RESID 64 (A): H 7.919 7.919 7.894 0.025 RESID 65 (D): N 119.995 119.995 118.736 1.259 RESID 65 (D): HA 4.026 4.026 4.419 -0.393 RESID 65 (D): C 177.891 177.891 177.961 -0.070 RESID 65 (D): CA 57.412 57.412 56.594 0.818 RESID 65 (D): CB 41.112 41.112 40.512 0.600 RESID 65 (D): H 7.851 7.851 8.388 -0.537 RESID 66 (L): N 118.585 118.585 121.439 -2.854 RESID 66 (L): HA 3.813 3.813 3.914 -0.101 RESID 66 (L): C 178.892 178.892 178.276 0.616 RESID 66 (L): CA 56.943 56.943 57.520 -0.577 RESID 66 (L): CB 41.700 41.700 42.041 -0.341 RESID 66 (L): H 7.210 7.210 7.139 0.071 RESID 67 (V): N 117.714 117.714 116.737 0.977 RESID 67 (V): HA 3.088 3.088 3.458 -0.370 RESID 67 (V): C 177.430 177.430 178.090 -0.660 RESID 67 (V): CA 64.392 64.392 65.727 -1.335 RESID 67 (V): CB 31.974 31.974 31.844 0.130 RESID 67 (V): H 7.774 7.774 8.021 -0.247 RESID 68 (A): N 120.210 120.210 120.078 0.132 RESID 68 (A): HA 3.992 3.992 3.991 0.001 RESID 68 (A): C 178.127 178.127 178.590 -0.463 RESID 68 (A): CA 53.540 53.540 54.474 -0.934 RESID 68 (A): CB 18.849 18.849 18.987 -0.138 RESID 68 (A): H 7.336 7.336 7.611 -0.275 RESID 69 (G): N 106.149 106.149 106.335 -0.186 RESID 69 (G): C 173.298 173.298 173.658 -0.360 RESID 69 (G): CA 45.057 45.057 44.912 0.145 RESID 69 (G): H 7.143 7.143 8.549 -1.406 RESID 70 (N): N 118.879 118.879 118.057 0.822 RESID 70 (N): HA 4.855 4.855 4.863 -0.008 RESID 70 (N): C 177.766 177.766 174.874 2.892 RESID 70 (N): CA 52.611 52.611 53.118 -0.507 RESID 70 (N): CB 38.356 38.356 39.449 -1.093 RESID 70 (N): H 8.316 8.316 7.842 0.474 RESID 71 (G): N 114.725 114.725 112.380 2.345 RESID 71 (G): C 176.515 176.515 174.832 1.683 RESID 71 (G): CA 47.575 47.575 45.162 2.413 RESID 71 (G): H 8.812 8.812 8.639 0.173 RESID 72 (Y): N 118.594 118.594 123.728 -5.134 RESID 72 (Y): HA 4.182 4.182 4.303 -0.121 RESID 72 (Y): C 176.205 176.205 176.493 -0.288 RESID 72 (Y): CA 59.287 59.287 60.294 -1.008 RESID 72 (Y): CB 37.305 37.305 38.373 -1.068 RESID 72 (Y): H 8.067 8.067 8.310 -0.243 RESID 73 (R): N 119.967 119.967 119.455 0.512 RESID 73 (R): HA 3.261 3.261 3.986 -0.725 RESID 73 (R): C 177.612 177.612 178.305 -0.693 RESID 73 (R): CA 59.984 59.984 59.156 0.828 RESID 73 (R): CB 29.286 29.286 29.355 -0.069 RESID 73 (R): H 6.715 6.715 8.670 -1.955 RESID 74 (K): N 116.928 116.928 118.531 -1.603 RESID 74 (K): HA 3.728 3.728 3.952 -0.224 RESID 74 (K): C 179.161 179.161 178.739 0.422 RESID 74 (K): CA 59.770 59.770 59.565 0.205 RESID 74 (K): CB 32.037 32.037 32.081 -0.044 RESID 74 (K): H 7.169 7.169 7.578 -0.409 RESID 75 (R): N 117.727 117.727 119.243 -1.516 RESID 75 (R): HA 3.753 3.753 3.986 -0.233 RESID 75 (R): C 177.176 177.176 178.589 -1.413 RESID 75 (R): CA 59.596 59.596 58.850 0.746 RESID 75 (R): CB 31.110 31.110 29.733 1.377 RESID 75 (R): H 7.511 7.511 7.759 -0.248 RESID 76 (L): N 118.105 118.105 119.028 -0.923 RESID 76 (L): HA 3.575 3.575 4.025 -0.450 RESID 76 (L): C 178.325 178.325 179.104 -0.779 RESID 76 (L): CA 59.496 59.496 57.465 2.031 RESID 76 (L): CB 41.124 41.124 41.916 -0.792 RESID 76 (L): H 6.770 6.770 7.553 -0.783 RESID 77 (V): N 117.854 117.854 119.029 -1.175 RESID 77 (V): HA 3.243 3.243 3.635 -0.392 RESID 77 (V): C 177.335 177.335 177.284 0.051 RESID 77 (V): CA 66.596 66.596 66.419 0.177 RESID 77 (V): CB 31.703 31.703 31.793 -0.090 RESID 77 (V): H 7.800 7.800 7.649 0.151 RESID 78 (R): N 118.783 118.783 120.266 -1.483 RESID 78 (R): HA 3.872 3.872 4.036 -0.164 RESID 78 (R): C 179.484 179.484 178.704 0.780 RESID 78 (R): CA 59.337 59.337 59.057 0.280 RESID 78 (R): CB 29.921 29.921 29.707 0.214 RESID 78 (R): H 7.385 7.385 7.539 -0.154 RESID 79 (V): N 118.747 118.747 118.476 0.271 RESID 79 (V): HA 3.434 3.434 3.681 -0.247 RESID 79 (V): C 177.902 177.902 177.384 0.518 RESID 79 (V): CA 66.771 66.771 66.723 0.048 RESID 79 (V): CB 31.327 31.327 31.441 -0.114 RESID 79 (V): H 7.374 7.374 7.457 -0.083 RESID 80 (R): N 122.868 122.868 118.982 3.886 RESID 80 (R): HA 3.960 3.960 4.044 -0.084 RESID 80 (R): C 177.893 177.893 178.216 -0.323 RESID 80 (R): CA 58.256 58.256 58.953 -0.697 RESID 80 (R): CB 29.141 29.141 29.984 -0.843 RESID 80 (R): H 8.268 8.268 7.715 0.553 RESID 81 (N): N 115.469 115.469 116.608 -1.139 RESID 81 (N): HA 4.528 4.528 4.457 0.071 RESID 81 (N): C 175.329 175.329 176.701 -1.372 RESID 81 (N): CA 53.553 53.553 55.517 -1.964 RESID 81 (N): CB 38.358 38.358 38.453 -0.095 RESID 81 (N): H 7.878 7.878 8.105 -0.228 RESID 82 (S): N 117.226 117.226 113.824 3.402 RESID 82 (S): HA 4.350 4.350 4.206 0.144 RESID 82 (S): C 175.243 175.243 175.255 -0.012 RESID 82 (S): CA 59.045 59.045 60.722 -1.677 RESID 82 (S): CB 63.929 63.929 63.658 0.271 RESID 82 (S): H 7.528 7.528 7.773 -0.245 RESID 83 (N): N 121.059 121.059 116.735 4.324 RESID 83 (N): HA 4.402 4.402 4.778 -0.376 RESID 83 (N): C 175.260 175.260 173.919 1.341 RESID 83 (N): CA 54.583 54.583 53.129 1.454 RESID 83 (N): CB 38.909 38.909 40.397 -1.488 RESID 83 (N): H 8.348 8.348 8.140 0.208 RESID 84 (N): N 117.070 117.070 118.375 -1.305 RESID 84 (N): HA 4.422 4.422 4.876 -0.454 RESID 84 (N): C 173.609 173.609 174.234 -0.625 RESID 84 (N): CA 53.753 53.753 53.118 0.635 RESID 84 (N): CB 38.551 38.551 38.776 -0.225 RESID 84 (N): H 8.466 8.466 8.368 0.098 RESID 85 (L): N 119.048 119.048 118.050 0.998 RESID 85 (L): HA 4.518 4.518 4.611 -0.093 RESID 85 (L): C 175.397 175.397 176.857 -1.460 RESID 85 (L): CA 54.094 54.094 54.224 -0.130 RESID 85 (L): CB 44.902 44.902 42.638 2.264 RESID 85 (L): H 7.453 7.453 7.785 -0.332 RESID 86 (K): N 125.959 125.959 120.640 5.319 RESID 86 (K): HA 4.397 4.397 4.528 -0.131 RESID 86 (K): C 175.209 175.209 176.206 -0.997 RESID 86 (K): CA 54.934 54.934 54.919 0.015 RESID 86 (K): CB 33.581 33.581 31.375 2.206 RESID 86 (K): H 8.242 8.242 8.613 -0.371 RESID 87 (G): N 113.359 113.359 111.066 2.293 RESID 87 (G): C 171.780 171.780 172.811 -1.031 RESID 87 (G): CA 44.894 44.894 43.881 1.013 RESID 87 (G): H 8.840 8.840 8.183 0.657 RESID 88 (I): N 125.743 125.743 123.415 2.328 RESID 88 (I): HA 4.077 4.077 4.876 -0.799 RESID 88 (I): C 174.254 174.254 175.122 -0.868 RESID 88 (I): CA 60.766 60.766 60.677 0.089 RESID 88 (I): CB 40.483 40.483 40.317 0.166 RESID 88 (I): H 8.411 8.411 8.929 -0.518 RESID 89 (V): N 129.556 129.556 127.750 1.806 RESID 89 (V): HA 4.762 4.762 4.570 0.192 RESID 89 (V): C 174.205 174.205 175.227 -1.022 RESID 89 (V): CA 61.224 61.224 60.718 0.506 RESID 89 (V): CB 31.924 31.924 31.064 0.860 RESID 89 (V): H 8.859 8.859 9.099 -0.240 RESID 90 (V): N 130.678 130.678 129.481 1.197 RESID 90 (V): HA 4.804 4.804 4.329 0.475 RESID 90 (V): C 173.650 173.650 174.732 -1.082 RESID 90 (V): CA 60.478 60.478 61.324 -0.846 RESID 90 (V): CB 33.666 33.666 33.365 0.300 RESID 90 (V): H 8.747 8.747 8.511 0.236 RESID 91 (V): N 122.793 122.793 125.847 -3.054 RESID 91 (V): HA 5.019 5.019 4.475 0.544 RESID 91 (V): C 173.241 173.241 174.545 -1.304 RESID 91 (V): CA 56.898 56.898 59.718 -2.820 RESID 91 (V): CB 35.349 35.349 35.353 -0.004 RESID 91 (V): H 7.758 7.758 8.326 -0.568 RESID 92 (E): N 125.925 125.925 124.691 1.234 RESID 92 (E): HA 4.208 4.208 4.448 -0.240 RESID 92 (E): C 173.665 173.665 175.317 -1.652 RESID 92 (E): CA 55.740 55.740 54.631 1.109 RESID 92 (E): CB 29.433 29.433 31.075 -1.642 RESID 92 (E): H 7.501 7.501 8.275 -0.774 RESID 93 (K): N 132.415 132.415 127.435 4.980 RESID 93 (K): HA 4.033 4.033 4.097 -0.064 RESID 93 (K): C 173.582 173.582 176.010 -2.428 RESID 93 (K): CA 55.460 55.460 57.030 -1.570 RESID 93 (K): CB 33.506 33.506 32.275 1.232 RESID 93 (K): H 9.015 9.015 8.517 0.498 RESID 94 (T): N 118.315 118.315 116.996 1.319 RESID 94 (T): HA 4.600 4.600 4.577 0.023 RESID 94 (T): C 174.933 174.933 174.511 0.422 RESID 94 (T): CA 58.678 58.678 62.801 -4.123 RESID 94 (T): CB 72.561 72.561 71.138 1.423 RESID 94 (T): H 8.288 8.288 8.265 0.023 RESID 95 (R): N 119.684 119.684 118.635 1.049 RESID 95 (R): HA 3.960 3.960 4.607 -0.647 RESID 95 (R): C 178.617 178.617 176.995 1.622 RESID 95 (R): CA 59.240 59.240 57.389 1.851 RESID 95 (R): CB 29.480 29.480 32.062 -2.582 RESID 95 (R): H 8.719 8.719 9.089 -0.370 RESID 96 (M): N 115.656 115.656 120.859 -5.203 RESID 96 (M): HA 4.332 4.332 4.199 0.133 RESID 96 (M): C 177.312 177.312 177.929 -0.617 RESID 96 (M): CA 56.615 56.615 58.178 -1.563 RESID 96 (M): CB 32.723 32.723 32.512 0.211 RESID 96 (M): H 7.895 7.895 8.774 -0.879 RESID 97 (S): N 114.024 114.024 117.137 -3.113 RESID 97 (S): HA 4.648 4.648 4.188 0.460 RESID 97 (S): C 176.743 176.743 176.365 0.378 RESID 97 (S): CA 58.484 58.484 62.009 -3.525 RESID 97 (S): CB 65.103 65.103 62.450 2.653 RESID 97 (S): H 8.108 8.108 9.130 -1.022 RESID 98 (E): N 124.701 124.701 122.005 2.696 RESID 98 (E): HA 3.689 3.689 4.185 -0.496 RESID 98 (E): C 178.994 178.994 178.080 0.914 RESID 98 (E): CA 60.482 60.482 59.194 1.288 RESID 98 (E): CB 29.096 29.096 28.219 0.877 RESID 98 (E): H 8.229 8.229 8.678 -0.449 RESID 99 (Q): N 117.637 117.637 117.586 0.051 RESID 99 (Q): HA 4.008 4.008 4.247 -0.239 RESID 99 (Q): C 176.402 176.402 177.772 -1.370 RESID 99 (Q): CA 58.127 58.127 58.553 -0.426 RESID 99 (Q): CB 28.135 28.135 29.888 -1.753 RESID 99 (Q): H 8.464 8.464 7.723 0.741 RESID 100 (Y): N 118.538 118.538 116.353 2.185 RESID 100 (Y): HA 4.512 4.512 4.737 -0.225 RESID 100 (Y): C 176.132 176.132 176.110 0.022 RESID 100 (Y): CA 58.029 58.029 57.047 0.982 RESID 100 (Y): CB 39.600 39.600 39.980 -0.380 RESID 100 (Y): H 7.688 7.688 8.193 -0.505 RESID 101 (F): N 121.713 121.713 122.740 -1.027 RESID 101 (F): HA 4.098 4.098 4.443 -0.345 RESID 101 (F): C 173.115 173.115 173.875 -0.760 RESID 101 (F): CA 63.389 63.389 62.331 1.058 RESID 101 (F): CB 37.438 37.438 36.896 0.542 RESID 101 (F): H 7.916 7.916 9.239 -1.323 RESID 102 (P): HA 4.078 4.078 3.678 0.400 RESID 102 (P): C 179.371 179.371 178.039 1.332 RESID 102 (P): CA 67.173 67.173 65.626 1.547 RESID 102 (P): CB 30.497 30.497 30.515 -0.018 RESID 103 (A): N 119.259 119.259 120.266 -1.007 RESID 103 (A): HA 4.043 4.043 3.916 0.127 RESID 103 (A): C 180.693 180.693 179.674 1.019 RESID 103 (A): CA 54.322 54.322 54.783 -0.462 RESID 103 (A): CB 18.420 18.420 17.901 0.519 RESID 103 (A): H 8.030 8.030 7.819 0.211 RESID 104 (L): N 121.207 121.207 120.002 1.205 RESID 104 (L): HA 4.164 4.164 3.941 0.223 RESID 104 (L): C 179.295 179.295 178.404 0.891 RESID 104 (L): CA 58.235 58.235 58.577 -0.342 RESID 104 (L): CB 41.154 41.154 41.959 -0.805 RESID 104 (L): H 7.161 7.161 7.502 -0.341 RESID 105 (Q): N 123.941 123.941 118.617 5.324 RESID 105 (Q): HA 3.451 3.451 3.830 -0.379 RESID 105 (Q): C 176.984 176.984 178.596 -1.612 RESID 105 (Q): CA 59.986 59.986 58.869 1.117 RESID 105 (Q): CB 27.878 27.878 28.259 -0.381 RESID 105 (Q): H 8.836 8.836 7.857 0.979 RESID 106 (K): N 119.943 119.943 119.969 -0.026 RESID 106 (K): HA 3.752 3.752 4.012 -0.260 RESID 106 (K): C 177.834 177.834 178.664 -0.830 RESID 106 (K): CA 60.337 60.337 59.021 1.316 RESID 106 (K): CB 32.380 32.380 32.071 0.309 RESID 106 (K): H 7.692 7.692 7.902 -0.210 RESID 107 (F): N 117.769 117.769 119.187 -1.418 RESID 107 (F): HA 4.378 4.378 4.157 0.221 RESID 107 (F): C 176.089 176.089 177.340 -1.251 RESID 107 (F): CA 60.327 60.327 62.729 -2.402 RESID 107 (F): CB 40.477 40.477 39.338 1.139 RESID 107 (F): H 7.514 7.514 8.103 -0.589 RESID 108 (T): N 112.966 112.966 114.454 -1.488 RESID 108 (T): HA 3.196 3.196 3.968 -0.772 RESID 108 (T): C 174.656 174.656 177.086 -2.430 RESID 108 (T): CA 67.885 67.885 66.540 1.345 RESID 108 (T): CB 69.292 69.292 68.559 0.733 RESID 108 (T): H 8.541 8.541 8.962 -0.421 RESID 109 (V): N 118.515 118.515 121.546 -3.031 RESID 109 (V): HA 3.953 3.953 3.742 0.211 RESID 109 (V): C 178.009 178.009 177.011 0.998 RESID 109 (V): CA 65.110 65.110 66.538 -1.428 RESID 109 (V): CB 32.327 32.327 31.620 0.707 RESID 109 (V): H 8.065 8.065 7.549 0.516 RESID 110 (L): N 118.627 118.627 118.654 -0.027 RESID 110 (L): HA 4.157 4.157 4.051 0.106 RESID 110 (L): C 178.351 178.351 178.734 -0.383 RESID 110 (L): CA 57.133 57.133 57.260 -0.127 RESID 110 (L): CB 40.985 40.985 41.911 -0.926 RESID 110 (L): H 7.224 7.224 7.783 -0.559 RESID 111 (D): N 119.092 119.092 118.644 0.448 RESID 111 (D): HA 4.325 4.325 4.597 -0.272 RESID 111 (D): C 178.644 178.644 177.777 0.867 RESID 111 (D): CA 57.243 57.243 56.621 0.622 RESID 111 (D): CB 39.330 39.330 41.825 -2.495 RESID 111 (D): H 7.719 7.719 8.599 -0.880 RESID 112 (L): N 114.990 114.990 117.820 -2.830 RESID 112 (L): HA 4.044 4.044 4.465 -0.421 RESID 112 (L): C 177.936 177.936 177.287 0.649 RESID 112 (L): CA 55.507 55.507 54.480 1.026 RESID 112 (L): CB 42.142 42.142 43.594 -1.452 RESID 112 (L): H 7.306 7.306 8.053 -0.747 RESID 113 (G): N 108.097 108.097 107.505 0.592 RESID 113 (G): C 175.161 175.161 174.338 0.823 RESID 113 (G): CA 47.080 47.080 46.353 0.727 RESID 113 (G): H 6.651 6.651 8.071 -1.420 RESID 114 (M): N 119.916 119.916 117.533 2.383 RESID 114 (M): HA 4.441 4.441 4.523 -0.082 RESID 114 (M): C 174.467 174.467 176.100 -1.633 RESID 114 (M): CA 55.303 55.303 55.159 0.144 RESID 114 (M): CB 35.820 35.820 34.751 1.069 RESID 114 (M): H 8.107 8.107 7.568 0.539 RESID 115 (V): N 120.592 120.592 120.987 -0.395 RESID 115 (V): HA 3.723 3.723 4.256 -0.533 RESID 115 (V): C 173.084 173.084 174.372 -1.288 RESID 115 (V): CA 62.921 62.921 61.874 1.047 RESID 115 (V): CB 33.192 33.192 31.651 1.541 RESID 115 (V): H 7.414 7.414 8.082 -0.668 RESID 116 (L): N 128.303 128.303 129.752 -1.449 RESID 116 (L): HA 5.176 5.176 5.031 0.145 RESID 116 (L): C 175.304 175.304 176.574 -1.270 RESID 116 (L): CA 53.335 53.335 54.130 -0.795 RESID 116 (L): CB 45.512 45.512 43.878 1.634 RESID 116 (L): H 7.872 7.872 8.704 -0.832 RESID 117 (L): N 129.470 129.470 125.474 3.996 RESID 117 (L): HA 4.922 4.922 4.774 0.148 RESID 117 (L): C 173.512 173.512 174.745 -1.233 RESID 117 (L): CA 51.061 51.061 53.057 -1.996 RESID 117 (L): CB 43.824 43.824 43.949 -0.125 RESID 117 (L): H 9.331 9.331 8.357 0.974 RESID 118 (P): HA 5.167 5.167 4.545 0.622 RESID 118 (P): C 176.784 176.784 176.434 0.350 RESID 118 (P): CA 61.019 61.019 62.586 -1.567 RESID 118 (P): CB 32.806 32.806 32.250 0.556 RESID 119 (V): N 114.345 114.345 115.674 -1.329 RESID 119 (V): HA 4.507 4.507 4.435 0.072 RESID 119 (V): C 174.881 174.881 174.727 0.154 RESID 119 (V): CA 59.150 59.150 61.137 -1.987 RESID 119 (V): CB 36.847 36.847 32.660 4.187 RESID 119 (V): H 8.775 8.775 8.049 0.726 RESID 120 (A): N 121.458 121.458 118.227 3.231 RESID 120 (A): HA 4.335 4.335 4.453 -0.118 RESID 120 (A): C 177.637 177.637 175.364 2.273 RESID 120 (A): CA 52.662 52.662 52.474 0.188 RESID 120 (A): CB 19.817 19.817 19.654 0.163 RESID 120 (A): H 8.740 8.740 8.482 0.258 RESID 121 (S): N 106.201 106.201 113.388 -7.187 RESID 121 (S): HA 4.523 4.523 4.822 -0.299 RESID 121 (S): C 173.940 173.940 174.702 -0.762 RESID 121 (S): CA 56.668 56.668 56.664 0.004 RESID 121 (S): CB 66.057 66.057 65.245 0.812 RESID 121 (S): H 7.147 7.147 7.701 -0.554 RESID 122 (Q): N 120.942 120.942 119.755 1.187 RESID 122 (Q): HA 4.063 4.063 4.374 -0.311 RESID 122 (Q): C 178.350 178.350 177.828 0.522 RESID 122 (Q): CA 59.436 59.436 58.262 1.174 RESID 122 (Q): CB 29.018 29.018 29.124 -0.106 RESID 122 (Q): H 9.055 9.055 8.935 0.120 RESID 123 (M): N 118.978 118.978 117.218 1.760 RESID 123 (M): HA 3.947 3.947 4.217 -0.270 RESID 123 (M): C 179.161 179.161 178.176 0.985 RESID 123 (M): CA 58.802 58.802 59.236 -0.434 RESID 123 (M): CB 31.305 31.305 32.168 -0.863 RESID 123 (M): H 7.950 7.950 7.967 -0.017 RESID 124 (E): N 121.747 121.747 119.861 1.886 RESID 124 (E): HA 3.897 3.897 3.910 -0.013 RESID 124 (E): C 179.272 179.272 178.593 0.679 RESID 124 (E): CA 59.686 59.686 59.647 0.039 RESID 124 (E): CB 29.943 29.943 28.286 1.657 RESID 124 (E): H 7.729 7.729 8.235 -0.506 RESID 125 (A): N 121.208 121.208 121.702 -0.494 RESID 125 (A): HA 3.827 3.827 3.947 -0.120 RESID 125 (A): C 178.068 178.068 179.425 -1.357 RESID 125 (A): CA 54.330 54.330 55.635 -1.304 RESID 125 (A): CB 19.232 19.232 18.302 0.930 RESID 125 (A): H 8.083 8.083 7.726 0.357 RESID 126 (S): N 114.095 114.095 114.618 -0.523 RESID 126 (S): HA 3.527 3.527 4.012 -0.485 RESID 126 (S): C 175.129 175.129 176.761 -1.632 RESID 126 (S): CA 62.161 62.161 61.741 0.420 RESID 126 (S): CB 69.705 69.705 62.909 6.796 RESID 126 (S): H 7.975 7.975 7.788 0.187 RESID 127 (C): N 119.210 119.210 119.904 -0.694 RESID 127 (C): HA 3.819 3.819 4.416 -0.597 RESID 127 (C): C 177.016 177.016 176.326 0.690 RESID 127 (C): CA 62.351 62.351 61.369 0.982 RESID 127 (C): CB 26.714 26.714 26.954 -0.240 RESID 127 (C): H 6.869 6.869 8.614 -1.745 RESID 128 (L): N 122.342 122.342 123.180 -0.838 RESID 128 (L): HA 3.947 3.947 4.293 -0.346 RESID 128 (L): C 178.010 178.010 178.301 -0.291 RESID 128 (L): CA 57.860 57.860 58.025 -0.165 RESID 128 (L): CB 41.951 41.951 41.775 0.176 RESID 128 (L): H 7.527 7.527 8.527 -1.000 RESID 129 (V): N 119.021 119.021 119.873 -0.852 RESID 129 (V): HA 3.035 3.035 3.633 -0.598 RESID 129 (V): C 177.035 177.035 178.037 -1.002 RESID 129 (V): CA 67.656 67.656 65.994 1.662 RESID 129 (V): CB 30.898 30.898 30.978 -0.080 RESID 129 (V): H 8.360 8.360 8.791 -0.431 RESID 130 (I): N 117.913 117.913 119.495 -1.582 RESID 130 (I): HA 3.292 3.292 3.487 -0.195 RESID 130 (I): C 177.834 177.834 177.539 0.295 RESID 130 (I): CA 64.592 64.592 65.218 -0.626 RESID 130 (I): CB 36.970 36.970 37.638 -0.668 RESID 130 (I): H 7.331 7.331 7.176 0.155 RESID 131 (Q): N 120.359 120.359 118.922 1.437 RESID 131 (Q): HA 3.846 3.846 3.892 -0.046 RESID 131 (Q): C 178.708 178.708 178.403 0.305 RESID 131 (Q): CA 59.310 59.310 59.121 0.189 RESID 131 (Q): CB 28.102 28.102 28.252 -0.150 RESID 131 (Q): H 7.505 7.505 7.595 -0.090 RESID 132 (L): N 120.310 120.310 118.980 1.330 RESID 132 (L): HA 3.848 3.848 3.889 -0.041 RESID 132 (L): C 179.854 179.854 178.934 0.920 RESID 132 (L): CA 57.975 57.975 58.007 -0.032 RESID 132 (L): CB 41.902 41.902 41.974 -0.072 RESID 132 (L): H 8.270 8.270 7.449 0.821 RESID 133 (V): N 120.909 120.909 119.320 1.589 RESID 133 (V): HA 4.004 4.004 3.766 0.238 RESID 133 (V): C 178.791 178.791 178.897 -0.106 RESID 133 (V): CA 58.026 58.026 65.421 -7.395 RESID 133 (V): CB 32.475 32.475 30.867 1.608 RESID 133 (V): H 8.162 8.162 7.479 0.683 RESID 134 (Q): N 120.073 120.073 118.156 1.917 RESID 134 (Q): HA 3.943 3.943 3.892 0.051 RESID 134 (Q): C 178.374 178.374 178.496 -0.122 RESID 134 (Q): CA 57.164 57.164 58.873 -1.709 RESID 134 (Q): CB 29.632 29.632 28.262 1.370 RESID 134 (Q): H 7.837 7.837 8.265 -0.428 RESID 135 (E): N 118.639 118.639 118.906 -0.267 RESID 135 (E): HA 3.902 3.902 4.079 -0.177 RESID 135 (E): C 177.986 177.986 179.445 -1.459 RESID 135 (E): CA 58.266 58.266 58.985 -0.719 RESID 135 (E): CB 29.593 29.593 29.364 0.229 RESID 135 (E): H 7.989 7.989 7.997 -0.008 RESID 136 (Q): N 118.352 118.352 116.858 1.494 RESID 136 (Q): HA 3.994 3.994 4.092 -0.098 RESID 136 (Q): C 176.807 176.807 177.359 -0.552 RESID 136 (Q): CA 56.762 56.762 58.298 -1.536 RESID 136 (Q): CB 28.835 28.835 28.884 -0.049 RESID 136 (Q): H 7.845 7.845 7.849 -0.004 RESID 137 (T): N 113.953 113.953 111.283 2.670 RESID 137 (T): HA 4.163 4.163 4.308 -0.145 RESID 137 (T): C 174.267 174.267 173.758 0.509 RESID 137 (T): CA 64.611 64.611 63.267 1.344 RESID 137 (T): CB 69.280 69.280 69.300 -0.020 RESID 137 (T): H 7.847 7.847 7.852 -0.005 RESID 138 (K): N 122.289 122.289 123.378 -1.089 RESID 138 (K): C 176.119 176.119 175.825 0.294 RESID 138 (K): CA 56.329 56.329 56.879 -0.550 RESID 138 (K): CB 32.891 32.891 32.727 0.164 RESID 138 (K): H 7.607 7.607 7.327 0.280 N HA C CA CB H RESID 3 (K): 3.878 -0.494 -0.830 0.526 -0.149 -0.002 RESID 4 (N): 0.489 ----- -0.285 -1.787 2.182 -0.335 RESID 6 (P): ----- -0.377 0.375 0.450 -0.836 ----- RESID 7 (D): 0.684 -0.199 -0.290 0.578 0.937 -0.158 RESID 8 (D): 2.804 0.187 0.260 -0.943 1.089 -0.068 RESID 9 (T): 1.399 0.179 -0.728 -1.530 1.332 -0.167 RESID 10 (G): 2.769 ----- -1.559 -1.103 ----- -0.475 RESID 11 (P): ----- 0.084 0.124 0.366 1.881 ----- RESID 12 (V): -1.449 0.222 -1.000 -1.552 1.711 -0.314 RESID 13 (H): -3.507 -0.359 -1.065 3.373 2.165 0.332 RESID 14 (V): 7.782 0.101 -1.416 -2.741 1.448 -0.015 RESID 15 (P): ----- -0.617 -0.127 -0.411 -1.572 ----- RESID 16 (L): -1.195 -0.504 2.994 1.661 -0.605 -0.355 RESID 17 (G): 6.266 ----- -0.617 0.280 ----- 0.938 RESID 18 (H): -5.470 0.428 -0.748 0.544 -0.269 0.492 RESID 19 (I): -4.671 -0.125 -0.910 1.744 1.802 -0.518 RESID 20 (V): 4.786 -0.236 -0.597 0.888 -1.735 -0.571 RESID 21 (A): 4.592 -0.326 -0.498 -0.311 0.901 0.038 RESID 22 (N): 0.275 0.044 -1.060 0.986 0.347 0.173 RESID 23 (E): 0.951 -0.053 -0.930 -0.941 0.572 -0.313 RESID 24 (K): 1.271 -0.310 -2.139 0.208 -1.562 0.299 RESID 25 (W): -3.645 -0.201 0.750 -2.358 -0.188 -0.282 RESID 26 (R): 8.949 -0.866 -1.150 0.526 -0.666 0.318 RESID 27 (G): 8.246 ----- 0.462 0.555 ----- 1.108 RESID 28 (S): -0.144 -0.206 0.316 1.516 0.175 -0.108 RESID 29 (Q): 0.545 -0.320 0.828 1.277 -0.756 0.193 RESID 30 (L): -1.154 -0.484 -0.128 1.516 1.419 0.939 RESID 31 (A): -0.416 -0.428 0.113 0.450 0.429 -0.615 RESID 32 (Q): 2.821 -0.304 0.181 0.635 0.027 0.493 RESID 33 (E): -3.294 -0.106 -0.344 -1.237 -0.067 0.012 RESID 34 (M): -1.228 -0.117 -0.494 -0.864 1.617 -0.318 RESID 35 (Q): 1.694 -0.269 -1.060 0.776 0.118 -0.001 RESID 36 (G): 5.500 ----- -0.165 0.004 ----- 0.051 RESID 37 (K): 1.284 -0.169 -0.692 0.875 0.041 0.024 RESID 38 (I): -3.132 -0.119 -1.007 0.202 0.677 -0.116 RESID 39 (K): -0.324 -0.444 -0.112 -0.135 -0.910 -1.482 RESID 40 (L): 0.248 -0.675 1.226 1.528 -1.530 -0.366 RESID 41 (I): 2.468 0.380 0.498 0.387 -1.562 0.181 RESID 42 (F): 2.635 -0.196 0.263 1.758 1.283 0.816 RESID 43 (E): -2.737 0.060 0.129 -0.141 -0.064 -0.100 RESID 44 (D): -1.168 0.068 1.183 -0.168 2.428 -0.112 RESID 45 (G): -4.424 ----- 0.468 0.917 ----- 0.624 RESID 46 (L): -2.103 0.164 0.834 -1.433 1.401 -0.630 RESID 47 (T): 5.142 -0.196 ----- 4.648 ----- 1.013 RESID 48 (P): ----- -0.029 ----- -1.134 -0.707 ----- RESID 49 (D): -1.272 0.219 -1.011 3.553 1.545 -0.269 RESID 50 (F): -7.820 0.015 0.796 -0.849 1.016 -0.574 RESID 51 (Y): -1.482 -0.094 -0.522 1.506 0.382 0.818 RESID 52 (L): -6.371 0.095 -0.654 -0.776 0.189 0.225 RESID 53 (S): 3.523 -0.197 0.734 -0.267 1.065 1.642 RESID 54 (N): -4.429 -0.618 0.041 2.974 0.668 0.007 RESID 55 (R): -4.307 0.255 1.314 -1.308 1.025 -0.190 RESID 56 (C): 2.559 -0.347 -0.663 0.346 -2.690 -0.123 RESID 57 (C): 3.846 0.122 -11.933 -0.639 0.861 0.668 RESID 58 (I): -0.468 0.220 1.666 -1.756 -0.314 0.361 RESID 59 (L): 1.941 -0.078 -2.164 0.952 -2.098 0.128 RESID 60 (Y): 0.968 0.534 0.088 -1.597 2.782 1.489 RESID 61 (V): 4.170 0.029 -0.037 0.914 -1.597 0.327 RESID 62 (T): 1.273 -0.583 0.217 0.866 0.146 0.624 RESID 63 (E): -4.123 0.008 -0.377 -0.106 1.368 0.665 RESID 64 (A): -1.548 0.025 0.514 0.063 -0.165 0.025 RESID 65 (D): 1.259 -0.393 -0.070 0.818 0.600 -0.537 RESID 66 (L): -2.854 -0.101 0.616 -0.577 -0.341 0.071 RESID 67 (V): 0.977 -0.370 -0.660 -1.335 0.130 -0.247 RESID 68 (A): 0.132 0.001 -0.463 -0.934 -0.138 -0.275 RESID 69 (G): -0.186 ----- -0.360 0.145 ----- -1.406 RESID 70 (N): 0.822 -0.008 2.892 -0.507 -1.093 0.474 RESID 71 (G): 2.345 ----- 1.683 2.413 ----- 0.173 RESID 72 (Y): -5.134 -0.121 -0.288 -1.008 -1.068 -0.243 RESID 73 (R): 0.512 -0.725 -0.693 0.828 -0.069 -1.955 RESID 74 (K): -1.603 -0.224 0.422 0.205 -0.044 -0.409 RESID 75 (R): -1.516 -0.233 -1.413 0.746 1.377 -0.248 RESID 76 (L): -0.923 -0.450 -0.779 2.031 -0.792 -0.783 RESID 77 (V): -1.175 -0.392 0.051 0.177 -0.090 0.151 RESID 78 (R): -1.483 -0.164 0.780 0.280 0.214 -0.154 RESID 79 (V): 0.271 -0.247 0.518 0.048 -0.114 -0.083 RESID 80 (R): 3.886 -0.084 -0.323 -0.697 -0.843 0.553 RESID 81 (N): -1.139 0.071 -1.372 -1.964 -0.095 -0.228 RESID 82 (S): 3.402 0.144 -0.012 -1.677 0.271 -0.245 RESID 83 (N): 4.324 -0.376 1.341 1.454 -1.488 0.208 RESID 84 (N): -1.305 -0.454 -0.625 0.635 -0.225 0.098 RESID 85 (L): 0.998 -0.093 -1.460 -0.130 2.264 -0.332 RESID 86 (K): 5.319 -0.131 -0.997 0.015 2.206 -0.371 RESID 87 (G): 2.293 ----- -1.031 1.013 ----- 0.657 RESID 88 (I): 2.328 -0.799 -0.868 0.089 0.166 -0.518 RESID 89 (V): 1.806 0.192 -1.022 0.506 0.860 -0.240 RESID 90 (V): 1.197 0.475 -1.082 -0.846 0.300 0.236 RESID 91 (V): -3.054 0.544 -1.304 -2.820 -0.004 -0.568 RESID 92 (E): 1.234 -0.240 -1.652 1.109 -1.642 -0.774 RESID 93 (K): 4.980 -0.064 -2.428 -1.570 1.232 0.498 RESID 94 (T): 1.319 0.023 0.422 -4.123 1.423 0.023 RESID 95 (R): 1.049 -0.647 1.622 1.851 -2.582 -0.370 RESID 96 (M): -5.203 0.133 -0.617 -1.563 0.211 -0.879 RESID 97 (S): -3.113 0.460 0.378 -3.525 2.653 -1.022 RESID 98 (E): 2.696 -0.496 0.914 1.288 0.877 -0.449 RESID 99 (Q): 0.051 -0.239 -1.370 -0.426 -1.753 0.741 RESID 100 (Y): 2.185 -0.225 0.022 0.982 -0.380 -0.505 RESID 101 (F): -1.027 -0.345 -0.760 1.058 0.542 -1.323 RESID 102 (P): ----- 0.400 1.332 1.547 -0.018 ----- RESID 103 (A): -1.007 0.127 1.019 -0.462 0.519 0.211 RESID 104 (L): 1.205 0.223 0.891 -0.342 -0.805 -0.341 RESID 105 (Q): 5.324 -0.379 -1.612 1.117 -0.381 0.979 RESID 106 (K): -0.026 -0.260 -0.830 1.316 0.309 -0.210 RESID 107 (F): -1.418 0.221 -1.251 -2.402 1.139 -0.589 RESID 108 (T): -1.488 -0.772 -2.430 1.345 0.733 -0.421 RESID 109 (V): -3.031 0.211 0.998 -1.428 0.707 0.516 RESID 110 (L): -0.027 0.106 -0.383 -0.127 -0.926 -0.559 RESID 111 (D): 0.448 -0.272 0.867 0.622 -2.495 -0.880 RESID 112 (L): -2.830 -0.421 0.649 1.026 -1.452 -0.747 RESID 113 (G): 0.592 ----- 0.823 0.727 ----- -1.420 RESID 114 (M): 2.383 -0.082 -1.633 0.144 1.069 0.539 RESID 115 (V): -0.395 -0.533 -1.288 1.047 1.541 -0.668 RESID 116 (L): -1.449 0.145 -1.270 -0.795 1.634 -0.832 RESID 117 (L): 3.996 0.148 -1.233 -1.996 -0.125 0.974 RESID 118 (P): ----- 0.622 0.350 -1.567 0.556 ----- RESID 119 (V): -1.329 0.072 0.154 -1.987 4.187 0.726 RESID 120 (A): 3.231 -0.118 2.273 0.188 0.163 0.258 RESID 121 (S): -7.187 -0.299 -0.762 0.004 0.812 -0.554 RESID 122 (Q): 1.187 -0.311 0.522 1.174 -0.106 0.120 RESID 123 (M): 1.760 -0.270 0.985 -0.434 -0.863 -0.017 RESID 124 (E): 1.886 -0.013 0.679 0.039 1.657 -0.506 RESID 125 (A): -0.494 -0.120 -1.357 -1.304 0.930 0.357 RESID 126 (S): -0.523 -0.485 -1.632 0.420 6.796 0.187 RESID 127 (C): -0.694 -0.597 0.690 0.982 -0.240 -1.745 RESID 128 (L): -0.838 -0.346 -0.291 -0.165 0.176 -1.000 RESID 129 (V): -0.852 -0.598 -1.002 1.662 -0.080 -0.431 RESID 130 (I): -1.582 -0.195 0.295 -0.626 -0.668 0.155 RESID 131 (Q): 1.437 -0.046 0.305 0.189 -0.150 -0.090 RESID 132 (L): 1.330 -0.041 0.920 -0.032 -0.072 0.821 RESID 133 (V): 1.589 0.238 -0.106 -7.395 1.608 0.683 RESID 134 (Q): 1.917 0.051 -0.122 -1.709 1.370 -0.428 RESID 135 (E): -0.267 -0.177 -1.459 -0.719 0.229 -0.008 RESID 136 (Q): 1.494 -0.098 -0.552 -1.536 -0.049 -0.004 RESID 137 (T): 2.670 -0.145 0.509 1.344 -0.020 -0.005 RESID 138 (K): -1.089 ----- 0.294 -0.550 0.164 0.280 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 130 Average Difference: -0.368 +/- 3.005 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 143 Average Difference: 0.129 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.442 ppm Count: 134 Average Difference: 0.265 +/- 1.423 ppm DATA CS_STAT_INFO CA RMS: 1.489 ppm Count: 136 Average Difference: 0.015 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 126 Average Difference: -0.272 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 130 Average Difference: 0.065 +/- 0.607 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 123.019 0.059 RESID 2 (E): HA 4.160 4.160 4.397 -0.237 RESID 2 (E): C 175.765 175.765 175.871 -0.106 RESID 2 (E): CA 56.353 56.353 56.485 -0.132 RESID 2 (E): CB 30.041 30.041 30.086 -0.045 RESID 2 (E): H 8.313 8.313 8.444 -0.131 RESID 3 (K): N 124.091 124.091 124.496 -0.405 RESID 3 (K): HA 4.013 4.013 4.401 -0.388 RESID 3 (K): C 174.713 174.713 175.942 -1.229 RESID 3 (K): CA 56.240 56.240 55.690 0.551 RESID 3 (K): CB 33.400 33.400 33.597 -0.197 RESID 3 (K): H 8.243 8.243 8.353 -0.110 RESID 4 (N): N 121.184 121.184 119.366 1.818 RESID 4 (N): C 172.940 172.940 173.046 -0.106 RESID 4 (N): CA 50.404 50.404 51.828 -1.424 RESID 4 (N): CB 41.212 41.212 38.527 2.685 RESID 4 (N): H 8.086 8.086 8.356 -0.270 RESID 6 (P): HA 4.222 4.222 4.479 -0.257 RESID 6 (P): C 176.390 176.390 175.750 0.640 RESID 6 (P): CA 63.267 63.267 63.289 -0.022 RESID 6 (P): CB 32.008 32.008 31.088 0.920 RESID 7 (D): N 120.412 120.412 125.870 -5.458 RESID 7 (D): HA 4.402 4.402 4.611 -0.209 RESID 7 (D): C 175.911 175.911 174.997 0.914 RESID 7 (D): CA 54.248 54.248 53.304 0.944 RESID 7 (D): CB 41.210 41.210 41.057 0.153 RESID 7 (D): H 8.175 8.175 7.973 0.202 RESID 8 (D): N 121.448 121.448 121.888 -0.440 RESID 8 (D): HA 4.554 4.554 4.412 0.142 RESID 8 (D): C 176.334 176.334 175.839 0.495 RESID 8 (D): CA 54.240 54.240 54.843 -0.603 RESID 8 (D): CB 41.354 41.354 40.981 0.373 RESID 8 (D): H 8.080 8.080 8.364 -0.284 RESID 9 (T): N 114.376 114.376 115.496 -1.120 RESID 9 (T): HA 4.170 4.170 4.342 -0.172 RESID 9 (T): C 174.565 174.565 174.343 0.222 RESID 9 (T): CA 62.018 62.018 61.417 0.601 RESID 9 (T): CB 69.655 69.655 69.689 -0.034 RESID 9 (T): H 7.982 7.982 8.264 -0.282 RESID 10 (G): N 111.726 111.726 110.616 1.110 RESID 10 (G): C 171.287 171.287 172.663 -1.376 RESID 10 (G): CA 44.627 44.627 44.459 0.168 RESID 10 (G): H 8.051 8.051 7.857 0.194 RESID 11 (P): HA 4.298 4.298 4.433 -0.135 RESID 11 (P): C 176.417 176.417 176.424 -0.007 RESID 11 (P): CA 63.173 63.173 62.711 0.463 RESID 11 (P): CB 32.419 32.419 31.983 0.436 RESID 12 (V): N 120.990 120.990 123.648 -2.658 RESID 12 (V): HA 3.757 3.757 4.214 -0.457 RESID 12 (V): C 174.604 174.604 175.433 -0.829 RESID 12 (V): CA 61.747 61.747 62.298 -0.551 RESID 12 (V): CB 33.506 33.506 32.967 0.539 RESID 12 (V): H 7.667 7.667 8.380 -0.713 RESID 13 (H): N 123.020 123.020 125.701 -2.681 RESID 13 (H): HA 4.387 4.387 4.774 -0.387 RESID 13 (H): C 173.601 173.601 173.985 -0.384 RESID 13 (H): CA 55.731 55.731 54.930 0.801 RESID 13 (H): CB 30.039 30.039 30.652 -0.613 RESID 13 (H): H 8.088 8.088 8.447 -0.359 RESID 14 (V): N 126.633 126.633 119.003 7.630 RESID 14 (V): HA 3.941 3.941 4.576 -0.635 RESID 14 (V): C 173.591 173.591 174.452 -0.861 RESID 14 (V): CA 59.095 59.095 58.563 0.532 RESID 14 (V): CB 32.976 32.976 31.471 1.505 RESID 14 (V): H 8.128 8.128 7.837 0.291 RESID 15 (P): HA 4.042 4.042 4.382 -0.340 RESID 15 (P): C 175.581 175.581 176.997 -1.416 RESID 15 (P): CA 62.314 62.314 63.117 -0.803 RESID 15 (P): CB 31.352 31.352 32.292 -0.940 RESID 16 (L): N 122.170 122.170 121.539 0.631 RESID 16 (L): HA 4.073 4.073 4.383 -0.310 RESID 16 (L): C 180.683 180.683 177.135 3.548 RESID 16 (L): CA 56.442 56.442 55.536 0.906 RESID 16 (L): CB 41.855 41.855 42.256 -0.401 RESID 16 (L): H 8.070 8.070 8.190 -0.120 RESID 17 (G): N 114.931 114.931 104.653 10.278 RESID 17 (G): C 173.075 173.075 172.752 0.323 RESID 17 (G): CA 45.757 45.757 45.191 0.566 RESID 17 (G): H 9.325 9.325 7.680 1.645 RESID 18 (H): N 117.638 117.638 115.634 2.004 RESID 18 (H): HA 5.386 5.386 5.280 0.106 RESID 18 (H): C 173.186 173.186 173.110 0.076 RESID 18 (H): CA 54.007 54.007 54.309 -0.302 RESID 18 (H): CB 31.691 31.691 32.314 -0.623 RESID 18 (H): H 7.803 7.803 7.060 0.743 RESID 19 (I): N 114.669 114.669 119.433 -4.764 RESID 19 (I): HA 4.372 4.372 4.565 -0.193 RESID 19 (I): C 174.449 174.449 174.679 -0.230 RESID 19 (I): CA 60.368 60.368 58.687 1.681 RESID 19 (I): CB 42.044 42.044 42.255 -0.211 RESID 19 (I): H 8.059 8.059 8.383 -0.324 RESID 20 (V): N 124.211 124.211 122.316 1.895 RESID 20 (V): HA 4.730 4.730 4.721 0.009 RESID 20 (V): C 174.104 174.104 174.306 -0.202 RESID 20 (V): CA 61.322 61.322 60.992 0.330 RESID 20 (V): CB 33.255 33.255 35.135 -1.879 RESID 20 (V): H 7.525 7.525 8.223 -0.698 RESID 21 (A): N 131.125 131.125 125.701 5.424 RESID 21 (A): HA 5.095 5.095 5.466 -0.371 RESID 21 (A): C 175.389 175.389 175.296 0.093 RESID 21 (A): CA 49.175 49.175 49.704 -0.529 RESID 21 (A): CB 24.297 24.297 23.347 0.950 RESID 21 (A): H 9.395 9.395 9.199 0.196 RESID 22 (N): N 120.999 120.999 117.991 3.008 RESID 22 (N): HA 4.805 4.805 5.182 -0.377 RESID 22 (N): C 176.336 176.336 177.169 -0.833 RESID 22 (N): CA 54.289 54.289 51.089 3.200 RESID 22 (N): CB 39.822 39.822 40.302 -0.480 RESID 22 (N): H 8.345 8.345 8.518 -0.173 RESID 23 (E): N 128.726 128.726 127.804 0.922 RESID 23 (E): HA 3.927 3.927 3.971 -0.044 RESID 23 (E): C 176.348 176.348 178.246 -1.898 RESID 23 (E): CA 59.171 59.171 60.798 -1.627 RESID 23 (E): CB 30.365 30.365 29.882 0.483 RESID 23 (E): H 7.951 7.951 8.286 -0.335 RESID 24 (K): N 119.166 119.166 119.623 -0.457 RESID 24 (K): HA 3.895 3.895 4.140 -0.245 RESID 24 (K): C 176.782 176.782 178.882 -2.100 RESID 24 (K): CA 58.379 58.379 58.828 -0.449 RESID 24 (K): CB 30.846 30.846 32.237 -1.391 RESID 24 (K): H 8.583 8.583 8.504 0.079 RESID 25 (W): N 118.053 118.053 119.504 -1.451 RESID 25 (W): HA 4.326 4.326 4.570 -0.244 RESID 25 (W): C 177.280 177.280 177.033 0.247 RESID 25 (W): CA 56.722 56.722 58.320 -1.598 RESID 25 (W): CB 29.506 29.506 29.662 -0.156 RESID 25 (W): H 8.169 8.169 8.574 -0.405 RESID 26 (R): N 127.838 127.838 119.310 8.528 RESID 26 (R): HA 3.302 3.302 4.307 -1.005 RESID 26 (R): C 177.506 177.506 177.055 0.451 RESID 26 (R): CA 59.147 59.147 58.223 0.924 RESID 26 (R): CB 29.305 29.305 30.523 -1.218 RESID 26 (R): H 7.879 7.879 7.665 0.214 RESID 27 (G): N 116.455 116.455 108.063 8.392 RESID 27 (G): C 174.037 174.037 173.808 0.229 RESID 27 (G): CA 45.513 45.513 44.778 0.735 RESID 27 (G): H 8.968 8.968 7.588 1.380 RESID 28 (S): N 115.316 115.316 114.701 0.615 RESID 28 (S): HA 4.357 4.357 4.508 -0.151 RESID 28 (S): C 174.705 174.705 174.535 0.170 RESID 28 (S): CA 58.055 58.055 56.681 1.374 RESID 28 (S): CB 65.852 65.852 65.672 0.180 RESID 28 (S): H 7.718 7.718 7.227 0.491 RESID 29 (Q): N 124.252 124.252 124.153 0.099 RESID 29 (Q): HA 3.940 3.940 3.946 -0.006 RESID 29 (Q): C 178.221 178.221 177.269 0.952 RESID 29 (Q): CA 59.678 59.678 58.821 0.857 RESID 29 (Q): CB 27.932 27.932 28.479 -0.547 RESID 29 (Q): H 8.987 8.987 8.763 0.224 RESID 30 (L): N 119.516 119.516 120.491 -0.975 RESID 30 (L): HA 3.649 3.649 4.080 -0.431 RESID 30 (L): C 177.674 177.674 177.889 -0.215 RESID 30 (L): CA 59.240 59.240 57.808 1.432 RESID 30 (L): CB 42.377 42.377 41.197 1.180 RESID 30 (L): H 8.469 8.469 7.571 0.898 RESID 31 (A): N 118.887 118.887 119.244 -0.357 RESID 31 (A): HA 3.787 3.787 4.157 -0.370 RESID 31 (A): C 179.914 179.914 179.598 0.316 RESID 31 (A): CA 55.346 55.346 55.038 0.308 RESID 31 (A): CB 18.725 18.725 18.010 0.715 RESID 31 (A): H 7.965 7.965 8.535 -0.570 RESID 32 (Q): N 119.187 119.187 116.454 2.733 RESID 32 (Q): HA 3.874 3.874 4.192 -0.318 RESID 32 (Q): C 179.160 179.160 178.788 0.372 RESID 32 (Q): CA 59.072 59.072 58.622 0.450 RESID 32 (Q): CB 28.676 28.676 28.072 0.604 RESID 32 (Q): H 8.292 8.292 7.748 0.544 RESID 33 (E): N 117.845 117.845 121.121 -3.276 RESID 33 (E): HA 3.932 3.932 4.029 -0.097 RESID 33 (E): C 178.487 178.487 178.944 -0.457 RESID 33 (E): CA 57.948 57.948 59.291 -1.343 RESID 33 (E): CB 29.221 29.221 29.157 0.064 RESID 33 (E): H 8.157 8.157 7.770 0.387 RESID 34 (M): N 116.546 116.546 117.736 -1.190 RESID 34 (M): HA 3.911 3.911 4.059 -0.148 RESID 34 (M): C 176.992 176.992 177.889 -0.897 RESID 34 (M): CA 58.485 58.485 59.255 -0.770 RESID 34 (M): CB 34.045 34.045 32.613 1.432 RESID 34 (M): H 7.452 7.452 7.620 -0.168 RESID 35 (Q): N 118.259 118.259 117.133 1.126 RESID 35 (Q): HA 4.219 4.219 4.490 -0.271 RESID 35 (Q): C 176.544 176.544 178.186 -1.642 RESID 35 (Q): CA 58.039 58.039 58.393 -0.354 RESID 35 (Q): CB 28.381 28.381 28.548 -0.167 RESID 35 (Q): H 7.605 7.605 8.029 -0.424 RESID 36 (G): N 110.354 110.354 105.382 4.972 RESID 36 (G): C 174.291 174.291 174.270 0.021 RESID 36 (G): CA 45.517 45.517 45.414 0.102 RESID 36 (G): H 8.178 8.178 7.790 0.388 RESID 37 (K): N 119.406 119.406 118.168 1.238 RESID 37 (K): HA 4.254 4.254 4.443 -0.189 RESID 37 (K): C 175.387 175.387 175.770 -0.383 RESID 37 (K): CA 57.173 57.173 56.260 0.913 RESID 37 (K): CB 35.261 35.261 35.468 -0.207 RESID 37 (K): H 7.837 7.837 7.660 0.177 RESID 38 (I): N 118.201 118.201 120.623 -2.422 RESID 38 (I): HA 4.138 4.138 4.284 -0.146 RESID 38 (I): C 172.937 172.937 173.660 -0.723 RESID 38 (I): CA 59.055 59.055 58.869 0.186 RESID 38 (I): CB 41.631 41.631 41.528 0.103 RESID 38 (I): H 7.821 7.821 8.343 -0.522 RESID 39 (K): N 122.826 122.826 124.355 -1.529 RESID 39 (K): HA 4.187 4.187 4.512 -0.325 RESID 39 (K): C 174.751 174.751 174.787 -0.036 RESID 39 (K): CA 55.865 55.865 55.770 0.095 RESID 39 (K): CB 33.007 33.007 32.921 0.086 RESID 39 (K): H 7.126 7.126 8.638 -1.512 RESID 40 (L): N 124.298 124.298 127.445 -3.147 RESID 40 (L): HA 4.667 4.667 4.806 -0.139 RESID 40 (L): C 176.473 176.473 175.739 0.734 RESID 40 (L): CA 54.607 54.607 53.968 0.639 RESID 40 (L): CB 44.102 44.102 44.148 -0.046 RESID 40 (L): H 8.102 8.102 8.284 -0.182 RESID 41 (I): N 124.128 124.128 125.365 -1.237 RESID 41 (I): HA 4.092 4.092 3.851 0.241 RESID 41 (I): C 174.360 174.360 174.294 0.066 RESID 41 (I): CA 60.208 60.208 59.892 0.316 RESID 41 (I): CB 40.867 40.867 40.237 0.630 RESID 41 (I): H 8.208 8.208 8.748 -0.540 RESID 42 (F): N 125.226 125.226 123.258 1.968 RESID 42 (F): HA 5.501 5.501 5.365 0.136 RESID 42 (F): C 176.313 176.313 175.930 0.383 RESID 42 (F): CA 57.720 57.720 55.578 2.142 RESID 42 (F): CB 41.630 41.630 41.267 0.363 RESID 42 (F): H 8.636 8.636 8.220 0.416 RESID 43 (E): N 121.397 121.397 122.910 -1.513 RESID 43 (E): HA 4.643 4.643 4.605 0.038 RESID 43 (E): C 175.211 175.211 175.105 0.106 RESID 43 (E): CA 55.131 55.131 55.868 -0.737 RESID 43 (E): CB 33.367 33.367 33.575 -0.208 RESID 43 (E): H 8.589 8.589 8.749 -0.160 RESID 44 (D): N 124.759 124.759 125.176 -0.417 RESID 44 (D): HA 4.708 4.708 4.914 -0.206 RESID 44 (D): C 177.308 177.308 177.232 0.076 RESID 44 (D): CA 53.737 53.737 53.925 -0.188 RESID 44 (D): CB 42.365 42.365 40.633 1.732 RESID 44 (D): H 8.729 8.729 8.599 0.130 RESID 45 (G): N 108.414 108.414 110.984 -2.570 RESID 45 (G): C 174.426 174.426 174.332 0.094 RESID 45 (G): CA 46.367 46.367 44.887 1.480 RESID 45 (G): H 8.564 8.564 8.330 0.234 RESID 46 (L): N 119.025 119.025 121.516 -2.491 RESID 46 (L): HA 4.356 4.356 4.149 0.207 RESID 46 (L): C 177.414 177.414 176.825 0.589 RESID 46 (L): CA 54.189 54.189 55.311 -1.122 RESID 46 (L): CB 43.853 43.853 42.364 1.489 RESID 46 (L): H 7.130 7.130 7.621 -0.491 RESID 47 (T): N 117.926 117.926 113.854 4.072 RESID 47 (T): HA 4.326 4.326 4.360 -0.034 RESID 47 (T): CA 67.458 67.458 62.707 4.751 RESID 47 (T): H 9.042 9.042 8.239 0.803 RESID 48 (P): HA 4.163 4.163 4.201 -0.038 RESID 48 (P): CA 62.301 62.301 63.019 -0.718 RESID 48 (P): CB 31.524 31.524 32.462 -0.938 RESID 49 (D): N 116.671 116.671 118.690 -2.019 RESID 49 (D): HA 4.336 4.336 3.906 0.430 RESID 49 (D): C 174.082 174.082 175.373 -1.291 RESID 49 (D): CA 58.985 58.985 54.889 4.096 RESID 49 (D): CB 43.773 43.773 41.964 1.809 RESID 49 (D): H 7.731 7.731 8.196 -0.465 RESID 50 (F): N 109.227 109.227 115.424 -6.197 RESID 50 (F): HA 5.488 5.488 5.635 -0.147 RESID 50 (F): C 175.293 175.293 175.299 -0.006 RESID 50 (F): CA 55.516 55.516 55.908 -0.392 RESID 50 (F): CB 43.280 43.280 42.722 0.558 RESID 50 (F): H 7.324 7.324 7.632 -0.308 RESID 51 (Y): N 122.688 122.688 118.526 4.162 RESID 51 (Y): HA 4.717 4.717 4.819 -0.102 RESID 51 (Y): C 174.427 174.427 174.553 -0.126 RESID 51 (Y): CA 59.097 59.097 57.821 1.276 RESID 51 (Y): CB 39.893 39.893 42.593 -2.700 RESID 51 (Y): H 9.944 9.944 8.412 1.532 RESID 52 (L): N 121.948 121.948 123.328 -1.380 RESID 52 (L): HA 4.231 4.231 4.607 -0.376 RESID 52 (L): C 175.771 175.771 175.955 -0.184 RESID 52 (L): CA 55.320 55.320 54.226 1.094 RESID 52 (L): CB 42.874 42.874 44.196 -1.322 RESID 52 (L): H 8.225 8.225 7.958 0.267 RESID 53 (S): N 111.729 111.729 111.722 0.007 RESID 53 (S): HA 4.267 4.267 4.588 -0.321 RESID 53 (S): C 173.134 173.134 174.008 -0.874 RESID 53 (S): CA 56.843 56.843 57.227 -0.384 RESID 53 (S): CB 64.642 64.642 65.010 -0.368 RESID 53 (S): H 8.487 8.487 7.372 1.115 RESID 54 (N): N 116.204 116.204 119.092 -2.888 RESID 54 (N): HA 4.388 4.388 4.834 -0.446 RESID 54 (N): C 175.095 175.095 175.320 -0.225 RESID 54 (N): CA 55.905 55.905 54.819 1.086 RESID 54 (N): CB 37.761 37.761 38.360 -0.599 RESID 54 (N): H 8.682 8.682 8.696 -0.014 RESID 55 (R): N 112.605 112.605 114.945 -2.340 RESID 55 (R): HA 4.607 4.607 4.431 0.176 RESID 55 (R): C 175.506 175.506 173.805 1.701 RESID 55 (R): CA 55.586 55.586 55.782 -0.196 RESID 55 (R): CB 31.688 31.688 31.816 -0.128 RESID 55 (R): H 7.783 7.783 7.897 -0.114 RESID 56 (C): N 122.261 122.261 117.455 4.806 RESID 56 (C): HA 5.194 5.194 4.949 0.245 RESID 56 (C): C 172.619 172.619 173.580 -0.961 RESID 56 (C): CA 58.099 58.099 56.281 1.818 RESID 56 (C): CB 28.338 28.338 29.948 -1.610 RESID 56 (C): H 7.379 7.379 7.109 0.270 RESID 57 (C): N 124.705 124.705 119.553 5.152 RESID 57 (C): HA 5.380 5.380 4.938 0.442 RESID 57 (C): C 160.640 160.640 171.997 -11.357 RESID 57 (C): CA 54.521 54.521 55.644 -1.123 RESID 57 (C): CB 32.506 32.506 31.515 0.992 RESID 57 (C): H 8.980 8.980 8.703 0.277 RESID 58 (I): N 118.279 118.279 120.022 -1.743 RESID 58 (I): HA 5.181 5.181 5.423 -0.242 RESID 58 (I): C 175.707 175.707 174.277 1.430 RESID 58 (I): CA 58.535 58.535 60.020 -1.484 RESID 58 (I): CB 41.538 41.538 42.721 -1.183 RESID 58 (I): H 8.960 8.960 8.601 0.359 RESID 59 (L): N 130.422 130.422 126.192 4.230 RESID 59 (L): HA 4.716 4.716 4.697 0.019 RESID 59 (L): C 172.275 172.275 174.548 -2.273 RESID 59 (L): CA 53.756 53.756 53.507 0.249 RESID 59 (L): CB 42.530 42.530 46.761 -4.231 RESID 59 (L): H 9.078 9.078 8.133 0.945 RESID 60 (Y): N 129.820 129.820 126.067 3.753 RESID 60 (Y): HA 5.110 5.110 4.683 0.427 RESID 60 (Y): C 174.911 174.911 174.441 0.470 RESID 60 (Y): CA 56.689 56.689 57.860 -1.171 RESID 60 (Y): CB 41.643 41.643 38.775 2.868 RESID 60 (Y): H 10.120 10.120 8.456 1.664 RESID 61 (V): N 132.504 132.504 126.995 5.509 RESID 61 (V): HA 4.232 4.232 4.478 -0.246 RESID 61 (V): C 174.433 174.433 174.358 0.075 RESID 61 (V): CA 61.641 61.641 60.299 1.342 RESID 61 (V): CB 33.305 33.305 35.475 -2.170 RESID 61 (V): H 8.903 8.903 8.225 0.678 RESID 62 (T): N 116.863 116.863 116.756 0.107 RESID 62 (T): HA 4.024 4.024 4.719 -0.695 RESID 62 (T): C 175.118 175.118 175.066 0.052 RESID 62 (T): CA 60.650 60.650 58.557 2.093 RESID 62 (T): CB 72.134 72.134 70.897 1.237 RESID 62 (T): H 8.559 8.559 8.291 0.268 RESID 63 (E): N 120.767 120.767 125.452 -4.685 RESID 63 (E): HA 3.776 3.776 3.894 -0.118 RESID 63 (E): C 177.194 177.194 177.792 -0.598 RESID 63 (E): CA 60.496 60.496 59.649 0.847 RESID 63 (E): CB 30.709 30.709 29.394 1.315 RESID 63 (E): H 9.165 9.165 8.664 0.501 RESID 64 (A): N 119.167 119.167 120.120 -0.953 RESID 64 (A): HA 3.998 3.998 4.005 -0.007 RESID 64 (A): C 180.477 180.477 180.019 0.458 RESID 64 (A): CA 54.912 54.912 54.875 0.037 RESID 64 (A): CB 17.899 17.899 18.203 -0.304 RESID 64 (A): H 7.919 7.919 7.859 0.060 RESID 65 (D): N 119.995 119.995 119.886 0.109 RESID 65 (D): HA 4.026 4.026 4.358 -0.332 RESID 65 (D): C 177.891 177.891 177.508 0.383 RESID 65 (D): CA 57.412 57.412 56.702 0.710 RESID 65 (D): CB 41.112 41.112 40.094 1.018 RESID 65 (D): H 7.851 7.851 8.423 -0.572 RESID 66 (L): N 118.585 118.585 119.684 -1.099 RESID 66 (L): HA 3.813 3.813 4.026 -0.213 RESID 66 (L): C 178.892 178.892 178.635 0.257 RESID 66 (L): CA 56.943 56.943 57.513 -0.570 RESID 66 (L): CB 41.700 41.700 42.124 -0.424 RESID 66 (L): H 7.210 7.210 7.768 -0.558 RESID 67 (V): N 117.714 117.714 118.716 -1.002 RESID 67 (V): HA 3.088 3.088 3.771 -0.683 RESID 67 (V): C 177.430 177.430 177.133 0.297 RESID 67 (V): CA 64.392 64.392 65.519 -1.127 RESID 67 (V): CB 31.974 31.974 31.253 0.721 RESID 67 (V): H 7.774 7.774 7.816 -0.042 RESID 68 (A): N 120.210 120.210 120.260 -0.050 RESID 68 (A): HA 3.992 3.992 4.541 -0.549 RESID 68 (A): C 178.127 178.127 178.597 -0.470 RESID 68 (A): CA 53.540 53.540 51.528 2.012 RESID 68 (A): CB 18.849 18.849 17.909 0.940 RESID 68 (A): H 7.336 7.336 7.263 0.073 RESID 69 (G): N 106.149 106.149 107.296 -1.147 RESID 69 (G): C 173.298 173.298 174.794 -1.496 RESID 69 (G): CA 45.057 45.057 46.339 -1.282 RESID 69 (G): H 7.143 7.143 7.645 -0.502 RESID 70 (N): N 118.879 118.879 118.040 0.839 RESID 70 (N): HA 4.855 4.855 4.758 0.097 RESID 70 (N): C 177.766 177.766 175.201 2.565 RESID 70 (N): CA 52.611 52.611 52.433 0.178 RESID 70 (N): CB 38.356 38.356 37.336 1.020 RESID 70 (N): H 8.316 8.316 7.971 0.345 RESID 71 (G): N 114.725 114.725 106.987 7.738 RESID 71 (G): C 176.515 176.515 174.542 1.973 RESID 71 (G): CA 47.575 47.575 45.943 1.632 RESID 71 (G): H 8.812 8.812 7.336 1.476 RESID 72 (Y): N 118.594 118.594 123.118 -4.524 RESID 72 (Y): HA 4.182 4.182 4.553 -0.371 RESID 72 (Y): C 176.205 176.205 176.391 -0.186 RESID 72 (Y): CA 59.287 59.287 60.624 -1.337 RESID 72 (Y): CB 37.305 37.305 39.592 -2.287 RESID 72 (Y): H 8.067 8.067 7.674 0.393 RESID 73 (R): N 119.967 119.967 119.842 0.125 RESID 73 (R): HA 3.261 3.261 3.864 -0.603 RESID 73 (R): C 177.612 177.612 178.224 -0.612 RESID 73 (R): CA 59.984 59.984 60.148 -0.164 RESID 73 (R): CB 29.286 29.286 29.927 -0.641 RESID 73 (R): H 6.715 6.715 7.817 -1.102 RESID 74 (K): N 116.928 116.928 117.809 -0.881 RESID 74 (K): HA 3.728 3.728 3.968 -0.240 RESID 74 (K): C 179.161 179.161 178.997 0.164 RESID 74 (K): CA 59.770 59.770 59.565 0.205 RESID 74 (K): CB 32.037 32.037 31.711 0.326 RESID 74 (K): H 7.169 7.169 8.501 -1.332 RESID 75 (R): N 117.727 117.727 119.436 -1.709 RESID 75 (R): HA 3.753 3.753 3.905 -0.152 RESID 75 (R): C 177.176 177.176 178.669 -1.493 RESID 75 (R): CA 59.596 59.596 58.912 0.684 RESID 75 (R): CB 31.110 31.110 29.529 1.581 RESID 75 (R): H 7.511 7.511 7.322 0.189 RESID 76 (L): N 118.105 118.105 118.187 -0.082 RESID 76 (L): HA 3.575 3.575 3.881 -0.306 RESID 76 (L): C 178.325 178.325 178.496 -0.171 RESID 76 (L): CA 59.496 59.496 57.786 1.710 RESID 76 (L): CB 41.124 41.124 41.371 -0.247 RESID 76 (L): H 6.770 6.770 7.575 -0.805 RESID 77 (V): N 117.854 117.854 116.718 1.136 RESID 77 (V): HA 3.243 3.243 3.654 -0.411 RESID 77 (V): C 177.335 177.335 178.043 -0.708 RESID 77 (V): CA 66.596 66.596 65.719 0.877 RESID 77 (V): CB 31.703 31.703 31.142 0.561 RESID 77 (V): H 7.800 7.800 7.394 0.406 RESID 78 (R): N 118.783 118.783 120.073 -1.290 RESID 78 (R): HA 3.872 3.872 3.967 -0.095 RESID 78 (R): C 179.484 179.484 178.362 1.122 RESID 78 (R): CA 59.337 59.337 59.875 -0.538 RESID 78 (R): CB 29.921 29.921 29.949 -0.028 RESID 78 (R): H 7.385 7.385 7.592 -0.207 RESID 79 (V): N 118.747 118.747 116.949 1.798 RESID 79 (V): HA 3.434 3.434 3.643 -0.209 RESID 79 (V): C 177.902 177.902 177.835 0.067 RESID 79 (V): CA 66.771 66.771 66.778 -0.007 RESID 79 (V): CB 31.327 31.327 31.494 -0.167 RESID 79 (V): H 7.374 7.374 7.517 -0.143 RESID 80 (R): N 122.868 122.868 115.578 7.290 RESID 80 (R): HA 3.960 3.960 4.104 -0.144 RESID 80 (R): C 177.893 177.893 176.860 1.033 RESID 80 (R): CA 58.256 58.256 58.205 0.051 RESID 80 (R): CB 29.141 29.141 29.968 -0.827 RESID 80 (R): H 8.268 8.268 7.527 0.741 RESID 81 (N): N 115.469 115.469 116.603 -1.134 RESID 81 (N): HA 4.528 4.528 4.547 -0.019 RESID 81 (N): C 175.329 175.329 176.668 -1.339 RESID 81 (N): CA 53.553 53.553 55.201 -1.648 RESID 81 (N): CB 38.358 38.358 38.712 -0.354 RESID 81 (N): H 7.878 7.878 7.833 0.045 RESID 82 (S): N 117.226 117.226 115.454 1.772 RESID 82 (S): HA 4.350 4.350 4.282 0.068 RESID 82 (S): C 175.243 175.243 174.971 0.272 RESID 82 (S): CA 59.045 59.045 60.750 -1.705 RESID 82 (S): CB 63.929 63.929 63.672 0.258 RESID 82 (S): H 7.528 7.528 7.885 -0.357 RESID 83 (N): N 121.059 121.059 116.017 5.042 RESID 83 (N): HA 4.402 4.402 4.769 -0.367 RESID 83 (N): C 175.260 175.260 173.779 1.481 RESID 83 (N): CA 54.583 54.583 54.035 0.548 RESID 83 (N): CB 38.909 38.909 39.848 -0.939 RESID 83 (N): H 8.348 8.348 8.573 -0.225 RESID 84 (N): N 117.070 117.070 119.497 -2.427 RESID 84 (N): HA 4.422 4.422 4.711 -0.289 RESID 84 (N): C 173.609 173.609 173.602 0.007 RESID 84 (N): CA 53.753 53.753 53.248 0.505 RESID 84 (N): CB 38.551 38.551 39.096 -0.545 RESID 84 (N): H 8.466 8.466 8.484 -0.018 RESID 85 (L): N 119.048 119.048 123.543 -4.495 RESID 85 (L): HA 4.518 4.518 4.479 0.039 RESID 85 (L): C 175.397 175.397 176.715 -1.318 RESID 85 (L): CA 54.094 54.094 54.832 -0.738 RESID 85 (L): CB 44.902 44.902 42.703 2.200 RESID 85 (L): H 7.453 7.453 8.418 -0.965 RESID 86 (K): N 125.959 125.959 122.596 3.363 RESID 86 (K): HA 4.397 4.397 4.641 -0.244 RESID 86 (K): C 175.209 175.209 176.209 -1.000 RESID 86 (K): CA 54.934 54.934 55.269 -0.335 RESID 86 (K): CB 33.581 33.581 31.544 2.037 RESID 86 (K): H 8.242 8.242 8.421 -0.179 RESID 87 (G): N 113.359 113.359 110.490 2.869 RESID 87 (G): C 171.780 171.780 172.719 -0.939 RESID 87 (G): CA 44.894 44.894 43.230 1.664 RESID 87 (G): H 8.840 8.840 7.832 1.008 RESID 88 (I): N 125.743 125.743 118.869 6.874 RESID 88 (I): HA 4.077 4.077 4.619 -0.542 RESID 88 (I): C 174.254 174.254 175.092 -0.838 RESID 88 (I): CA 60.766 60.766 61.103 -0.337 RESID 88 (I): CB 40.483 40.483 40.568 -0.085 RESID 88 (I): H 8.411 8.411 8.811 -0.400 RESID 89 (V): N 129.556 129.556 126.785 2.771 RESID 89 (V): HA 4.762 4.762 4.401 0.361 RESID 89 (V): C 174.205 174.205 174.806 -0.601 RESID 89 (V): CA 61.224 61.224 60.579 0.645 RESID 89 (V): CB 31.924 31.924 31.608 0.316 RESID 89 (V): H 8.859 8.859 9.300 -0.441 RESID 90 (V): N 130.678 130.678 127.558 3.120 RESID 90 (V): HA 4.804 4.804 4.458 0.346 RESID 90 (V): C 173.650 173.650 174.824 -1.174 RESID 90 (V): CA 60.478 60.478 61.022 -0.543 RESID 90 (V): CB 33.666 33.666 33.132 0.534 RESID 90 (V): H 8.747 8.747 8.181 0.566 RESID 91 (V): N 122.793 122.793 125.668 -2.875 RESID 91 (V): HA 5.019 5.019 4.469 0.550 RESID 91 (V): C 173.241 173.241 174.438 -1.197 RESID 91 (V): CA 56.898 56.898 60.262 -3.364 RESID 91 (V): CB 35.349 35.349 34.597 0.752 RESID 91 (V): H 7.758 7.758 8.294 -0.536 RESID 92 (E): N 125.925 125.925 126.685 -0.760 RESID 92 (E): HA 4.208 4.208 4.437 -0.229 RESID 92 (E): C 173.665 173.665 175.178 -1.513 RESID 92 (E): CA 55.740 55.740 54.542 1.198 RESID 92 (E): CB 29.433 29.433 30.668 -1.235 RESID 92 (E): H 7.501 7.501 8.843 -1.342 RESID 93 (K): N 132.415 132.415 126.704 5.711 RESID 93 (K): HA 4.033 4.033 4.190 -0.157 RESID 93 (K): C 173.582 173.582 176.210 -2.628 RESID 93 (K): CA 55.460 55.460 56.678 -1.218 RESID 93 (K): CB 33.506 33.506 32.688 0.818 RESID 93 (K): H 9.015 9.015 8.023 0.992 RESID 94 (T): N 118.315 118.315 116.791 1.524 RESID 94 (T): HA 4.600 4.600 4.469 0.131 RESID 94 (T): C 174.933 174.933 174.668 0.265 RESID 94 (T): CA 58.678 58.678 63.081 -4.403 RESID 94 (T): CB 72.561 72.561 70.228 2.333 RESID 94 (T): H 8.288 8.288 8.498 -0.210 RESID 95 (R): N 119.684 119.684 118.757 0.927 RESID 95 (R): HA 3.960 3.960 4.561 -0.602 RESID 95 (R): C 178.617 178.617 176.845 1.772 RESID 95 (R): CA 59.240 59.240 56.937 2.304 RESID 95 (R): CB 29.480 29.480 29.873 -0.393 RESID 95 (R): H 8.719 8.719 7.954 0.765 RESID 96 (M): N 115.656 115.656 120.431 -4.775 RESID 96 (M): HA 4.332 4.332 4.400 -0.068 RESID 96 (M): C 177.312 177.312 177.706 -0.394 RESID 96 (M): CA 56.615 56.615 57.080 -0.465 RESID 96 (M): CB 32.723 32.723 32.641 0.082 RESID 96 (M): H 7.895 7.895 8.539 -0.644 RESID 97 (S): N 114.024 114.024 117.312 -3.288 RESID 97 (S): HA 4.648 4.648 4.436 0.212 RESID 97 (S): C 176.743 176.743 176.359 0.384 RESID 97 (S): CA 58.484 58.484 61.671 -3.187 RESID 97 (S): CB 65.103 65.103 62.953 2.150 RESID 97 (S): H 8.108 8.108 8.294 -0.186 RESID 98 (E): N 124.701 124.701 121.071 3.630 RESID 98 (E): HA 3.689 3.689 4.182 -0.493 RESID 98 (E): C 178.994 178.994 178.121 0.873 RESID 98 (E): CA 60.482 60.482 59.370 1.112 RESID 98 (E): CB 29.096 29.096 29.473 -0.377 RESID 98 (E): H 8.229 8.229 8.494 -0.265 RESID 99 (Q): N 117.637 117.637 117.582 0.055 RESID 99 (Q): HA 4.008 4.008 4.110 -0.102 RESID 99 (Q): C 176.402 176.402 177.445 -1.043 RESID 99 (Q): CA 58.127 58.127 58.408 -0.281 RESID 99 (Q): CB 28.135 28.135 29.316 -1.181 RESID 99 (Q): H 8.464 8.464 7.714 0.750 RESID 100 (Y): N 118.538 118.538 115.494 3.044 RESID 100 (Y): HA 4.512 4.512 4.668 -0.156 RESID 100 (Y): C 176.132 176.132 176.622 -0.490 RESID 100 (Y): CA 58.029 58.029 57.526 0.502 RESID 100 (Y): CB 39.600 39.600 39.762 -0.162 RESID 100 (Y): H 7.688 7.688 7.962 -0.274 RESID 101 (F): N 121.713 121.713 122.594 -0.881 RESID 101 (F): HA 4.098 4.098 4.551 -0.453 RESID 101 (F): C 173.115 173.115 174.048 -0.933 RESID 101 (F): CA 63.389 63.389 60.981 2.408 RESID 101 (F): CB 37.438 37.438 36.934 0.504 RESID 101 (F): H 7.916 7.916 9.260 -1.344 RESID 102 (P): HA 4.078 4.078 3.852 0.226 RESID 102 (P): C 179.371 179.371 178.057 1.314 RESID 102 (P): CA 67.173 67.173 65.486 1.688 RESID 102 (P): CB 30.497 30.497 30.802 -0.305 RESID 103 (A): N 119.259 119.259 119.733 -0.474 RESID 103 (A): HA 4.043 4.043 4.151 -0.108 RESID 103 (A): C 180.693 180.693 179.933 0.760 RESID 103 (A): CA 54.322 54.322 54.816 -0.494 RESID 103 (A): CB 18.420 18.420 18.363 0.057 RESID 103 (A): H 8.030 8.030 8.313 -0.283 RESID 104 (L): N 121.207 121.207 118.676 2.531 RESID 104 (L): HA 4.164 4.164 4.147 0.017 RESID 104 (L): C 179.295 179.295 178.340 0.955 RESID 104 (L): CA 58.235 58.235 57.605 0.630 RESID 104 (L): CB 41.154 41.154 42.006 -0.852 RESID 104 (L): H 7.161 7.161 7.536 -0.375 RESID 105 (Q): N 123.941 123.941 120.315 3.626 RESID 105 (Q): HA 3.451 3.451 3.940 -0.489 RESID 105 (Q): C 176.984 176.984 178.394 -1.410 RESID 105 (Q): CA 59.986 59.986 58.955 1.031 RESID 105 (Q): CB 27.878 27.878 28.267 -0.389 RESID 105 (Q): H 8.836 8.836 7.688 1.148 RESID 106 (K): N 119.943 119.943 119.198 0.745 RESID 106 (K): HA 3.752 3.752 4.004 -0.252 RESID 106 (K): C 177.834 177.834 178.963 -1.129 RESID 106 (K): CA 60.337 60.337 59.318 1.019 RESID 106 (K): CB 32.380 32.380 32.227 0.153 RESID 106 (K): H 7.692 7.692 8.374 -0.682 RESID 107 (F): N 117.769 117.769 119.409 -1.640 RESID 107 (F): HA 4.378 4.378 4.413 -0.035 RESID 107 (F): C 176.089 176.089 177.346 -1.257 RESID 107 (F): CA 60.327 60.327 61.873 -1.546 RESID 107 (F): CB 40.477 40.477 39.712 0.765 RESID 107 (F): H 7.514 7.514 7.578 -0.064 RESID 108 (T): N 112.966 112.966 115.957 -2.991 RESID 108 (T): HA 3.196 3.196 3.948 -0.752 RESID 108 (T): C 174.656 174.656 177.073 -2.417 RESID 108 (T): CA 67.885 67.885 66.523 1.362 RESID 108 (T): CB 69.292 69.292 68.191 1.101 RESID 108 (T): H 8.541 8.541 8.780 -0.239 RESID 109 (V): N 118.515 118.515 123.007 -4.492 RESID 109 (V): HA 3.953 3.953 3.610 0.343 RESID 109 (V): C 178.009 178.009 178.197 -0.188 RESID 109 (V): CA 65.110 65.110 66.671 -1.561 RESID 109 (V): CB 32.327 32.327 31.617 0.710 RESID 109 (V): H 8.065 8.065 7.824 0.241 RESID 110 (L): N 118.627 118.627 118.604 0.023 RESID 110 (L): HA 4.157 4.157 3.940 0.217 RESID 110 (L): C 178.351 178.351 178.199 0.152 RESID 110 (L): CA 57.133 57.133 57.451 -0.318 RESID 110 (L): CB 40.985 40.985 41.471 -0.486 RESID 110 (L): H 7.224 7.224 7.475 -0.251 RESID 111 (D): N 119.092 119.092 120.047 -0.955 RESID 111 (D): HA 4.325 4.325 4.584 -0.259 RESID 111 (D): C 178.644 178.644 177.446 1.198 RESID 111 (D): CA 57.243 57.243 56.810 0.433 RESID 111 (D): CB 39.330 39.330 42.002 -2.672 RESID 111 (D): H 7.719 7.719 8.123 -0.404 RESID 112 (L): N 114.990 114.990 117.723 -2.733 RESID 112 (L): HA 4.044 4.044 4.532 -0.488 RESID 112 (L): C 177.936 177.936 176.734 1.202 RESID 112 (L): CA 55.507 55.507 54.302 1.205 RESID 112 (L): CB 42.142 42.142 43.999 -1.857 RESID 112 (L): H 7.306 7.306 8.270 -0.964 RESID 113 (G): N 108.097 108.097 108.259 -0.162 RESID 113 (G): C 175.161 175.161 174.682 0.479 RESID 113 (G): CA 47.080 47.080 46.337 0.743 RESID 113 (G): H 6.651 6.651 7.862 -1.210 RESID 114 (M): N 119.916 119.916 118.619 1.297 RESID 114 (M): HA 4.441 4.441 4.496 -0.055 RESID 114 (M): C 174.467 174.467 175.694 -1.227 RESID 114 (M): CA 55.303 55.303 54.853 0.450 RESID 114 (M): CB 35.820 35.820 34.902 0.918 RESID 114 (M): H 8.107 8.107 7.669 0.438 RESID 115 (V): N 120.592 120.592 121.199 -0.607 RESID 115 (V): HA 3.723 3.723 4.325 -0.602 RESID 115 (V): C 173.084 173.084 174.184 -1.100 RESID 115 (V): CA 62.921 62.921 61.897 1.024 RESID 115 (V): CB 33.192 33.192 31.818 1.374 RESID 115 (V): H 7.414 7.414 8.215 -0.801 RESID 116 (L): N 128.303 128.303 129.735 -1.432 RESID 116 (L): HA 5.176 5.176 5.255 -0.079 RESID 116 (L): C 175.304 175.304 176.764 -1.460 RESID 116 (L): CA 53.335 53.335 54.422 -1.087 RESID 116 (L): CB 45.512 45.512 43.407 2.105 RESID 116 (L): H 7.872 7.872 8.629 -0.757 RESID 117 (L): N 129.470 129.470 125.745 3.725 RESID 117 (L): HA 4.922 4.922 4.832 0.090 RESID 117 (L): C 173.512 173.512 174.893 -1.381 RESID 117 (L): CA 51.061 51.061 52.246 -1.185 RESID 117 (L): CB 43.824 43.824 44.495 -0.671 RESID 117 (L): H 9.331 9.331 8.769 0.562 RESID 118 (P): HA 5.167 5.167 4.532 0.635 RESID 118 (P): C 176.784 176.784 176.361 0.423 RESID 118 (P): CA 61.019 61.019 62.723 -1.704 RESID 118 (P): CB 32.806 32.806 32.216 0.590 RESID 119 (V): N 114.345 114.345 117.744 -3.399 RESID 119 (V): HA 4.507 4.507 4.379 0.128 RESID 119 (V): C 174.881 174.881 175.034 -0.153 RESID 119 (V): CA 59.150 59.150 60.984 -1.834 RESID 119 (V): CB 36.847 36.847 32.843 4.004 RESID 119 (V): H 8.775 8.775 7.997 0.778 RESID 120 (A): N 121.458 121.458 121.677 -0.219 RESID 120 (A): HA 4.335 4.335 4.348 -0.013 RESID 120 (A): C 177.637 177.637 176.146 1.491 RESID 120 (A): CA 52.662 52.662 52.299 0.363 RESID 120 (A): CB 19.817 19.817 19.999 -0.182 RESID 120 (A): H 8.740 8.740 8.222 0.518 RESID 121 (S): N 106.201 106.201 113.970 -7.769 RESID 121 (S): HA 4.523 4.523 4.642 -0.119 RESID 121 (S): C 173.940 173.940 175.473 -1.533 RESID 121 (S): CA 56.668 56.668 56.990 -0.322 RESID 121 (S): CB 66.057 66.057 65.451 0.606 RESID 121 (S): H 7.147 7.147 7.710 -0.563 RESID 122 (Q): N 120.942 120.942 122.269 -1.327 RESID 122 (Q): HA 4.063 4.063 4.290 -0.227 RESID 122 (Q): C 178.350 178.350 177.669 0.681 RESID 122 (Q): CA 59.436 59.436 58.765 0.671 RESID 122 (Q): CB 29.018 29.018 28.775 0.243 RESID 122 (Q): H 9.055 9.055 9.023 0.032 RESID 123 (M): N 118.978 118.978 118.807 0.171 RESID 123 (M): HA 3.947 3.947 4.370 -0.423 RESID 123 (M): C 179.161 179.161 178.252 0.909 RESID 123 (M): CA 58.802 58.802 56.637 2.165 RESID 123 (M): CB 31.305 31.305 32.226 -0.921 RESID 123 (M): H 7.950 7.950 7.724 0.226 RESID 124 (E): N 121.747 121.747 120.110 1.637 RESID 124 (E): HA 3.897 3.897 3.886 0.011 RESID 124 (E): C 179.272 179.272 178.903 0.369 RESID 124 (E): CA 59.686 59.686 60.094 -0.408 RESID 124 (E): CB 29.943 29.943 29.332 0.611 RESID 124 (E): H 7.729 7.729 8.711 -0.982 RESID 125 (A): N 121.208 121.208 122.195 -0.987 RESID 125 (A): HA 3.827 3.827 3.951 -0.124 RESID 125 (A): C 178.068 178.068 179.417 -1.349 RESID 125 (A): CA 54.330 54.330 55.584 -1.254 RESID 125 (A): CB 19.232 19.232 18.353 0.879 RESID 125 (A): H 8.083 8.083 7.713 0.370 RESID 126 (S): N 114.095 114.095 115.066 -0.971 RESID 126 (S): HA 3.527 3.527 4.041 -0.514 RESID 126 (S): C 175.129 175.129 176.582 -1.453 RESID 126 (S): CA 62.161 62.161 61.756 0.405 RESID 126 (S): CB 69.705 69.705 62.850 6.855 RESID 126 (S): H 7.975 7.975 7.987 -0.012 RESID 127 (C): N 119.210 119.210 120.187 -0.977 RESID 127 (C): HA 3.819 3.819 4.332 -0.513 RESID 127 (C): C 177.016 177.016 176.401 0.615 RESID 127 (C): CA 62.351 62.351 62.449 -0.098 RESID 127 (C): CB 26.714 26.714 27.075 -0.361 RESID 127 (C): H 6.869 6.869 8.569 -1.700 RESID 128 (L): N 122.342 122.342 122.024 0.318 RESID 128 (L): HA 3.947 3.947 4.091 -0.144 RESID 128 (L): C 178.010 178.010 178.748 -0.738 RESID 128 (L): CA 57.860 57.860 58.033 -0.173 RESID 128 (L): CB 41.951 41.951 42.222 -0.271 RESID 128 (L): H 7.527 7.527 8.618 -1.091 RESID 129 (V): N 119.021 119.021 119.354 -0.333 RESID 129 (V): HA 3.035 3.035 3.717 -0.682 RESID 129 (V): C 177.035 177.035 177.846 -0.811 RESID 129 (V): CA 67.656 67.656 66.695 0.961 RESID 129 (V): CB 30.898 30.898 31.696 -0.798 RESID 129 (V): H 8.360 8.360 8.658 -0.298 RESID 130 (I): N 117.913 117.913 119.955 -2.042 RESID 130 (I): HA 3.292 3.292 3.493 -0.201 RESID 130 (I): C 177.834 177.834 177.523 0.311 RESID 130 (I): CA 64.592 64.592 65.349 -0.757 RESID 130 (I): CB 36.970 36.970 37.642 -0.673 RESID 130 (I): H 7.331 7.331 7.814 -0.483 RESID 131 (Q): N 120.359 120.359 119.144 1.215 RESID 131 (Q): HA 3.846 3.846 3.891 -0.045 RESID 131 (Q): C 178.708 178.708 178.174 0.534 RESID 131 (Q): CA 59.310 59.310 59.291 0.019 RESID 131 (Q): CB 28.102 28.102 28.457 -0.355 RESID 131 (Q): H 7.505 7.505 7.807 -0.302 RESID 132 (L): N 120.310 120.310 120.027 0.283 RESID 132 (L): HA 3.848 3.848 3.928 -0.080 RESID 132 (L): C 179.854 179.854 178.803 1.051 RESID 132 (L): CA 57.975 57.975 58.170 -0.195 RESID 132 (L): CB 41.902 41.902 41.744 0.158 RESID 132 (L): H 8.270 8.270 7.384 0.886 RESID 133 (V): N 120.909 120.909 118.988 1.921 RESID 133 (V): HA 4.004 4.004 3.510 0.494 RESID 133 (V): C 178.791 178.791 178.129 0.662 RESID 133 (V): CA 58.026 58.026 67.085 -9.059 RESID 133 (V): CB 32.475 32.475 31.290 1.185 RESID 133 (V): H 8.162 8.162 7.388 0.774 RESID 134 (Q): N 120.073 120.073 119.282 0.791 RESID 134 (Q): HA 3.943 3.943 3.795 0.148 RESID 134 (Q): C 178.374 178.374 177.666 0.708 RESID 134 (Q): CA 57.164 57.164 59.464 -2.300 RESID 134 (Q): CB 29.632 29.632 28.660 0.972 RESID 134 (Q): H 7.837 7.837 7.896 -0.059 RESID 135 (E): N 118.639 118.639 117.014 1.625 RESID 135 (E): HA 3.902 3.902 4.113 -0.211 RESID 135 (E): C 177.986 177.986 179.189 -1.203 RESID 135 (E): CA 58.266 58.266 58.363 -0.097 RESID 135 (E): CB 29.593 29.593 29.543 0.050 RESID 135 (E): H 7.989 7.989 8.070 -0.081 RESID 136 (Q): N 118.352 118.352 118.364 -0.012 RESID 136 (Q): HA 3.994 3.994 4.257 -0.263 RESID 136 (Q): C 176.807 176.807 177.416 -0.609 RESID 136 (Q): CA 56.762 56.762 58.130 -1.368 RESID 136 (Q): CB 28.835 28.835 29.739 -0.904 RESID 136 (Q): H 7.845 7.845 7.823 0.022 RESID 137 (T): N 113.953 113.953 112.092 1.861 RESID 137 (T): HA 4.163 4.163 4.443 -0.280 RESID 137 (T): C 174.267 174.267 172.923 1.344 RESID 137 (T): CA 64.611 64.611 60.497 4.114 RESID 137 (T): CB 69.280 69.280 68.781 0.499 RESID 137 (T): H 7.847 7.847 8.282 -0.435 RESID 138 (K): N 122.289 122.289 123.506 -1.217 RESID 138 (K): C 176.119 176.119 175.743 0.376 RESID 138 (K): CA 56.329 56.329 57.565 -1.236 RESID 138 (K): CB 32.891 32.891 31.905 0.986 RESID 138 (K): H 7.607 7.607 7.596 0.011 N HA C CA CB H RESID 3 (K): -0.405 -0.388 -1.229 0.551 -0.197 -0.110 RESID 4 (N): 1.818 ----- -0.106 -1.424 2.685 -0.270 RESID 6 (P): ----- -0.257 0.640 -0.022 0.920 ----- RESID 7 (D): -5.458 -0.209 0.914 0.944 0.153 0.202 RESID 8 (D): -0.440 0.142 0.495 -0.603 0.373 -0.284 RESID 9 (T): -1.120 -0.172 0.222 0.601 -0.034 -0.282 RESID 10 (G): 1.110 ----- -1.376 0.168 ----- 0.194 RESID 11 (P): ----- -0.135 -0.007 0.463 0.436 ----- RESID 12 (V): -2.658 -0.457 -0.829 -0.551 0.539 -0.713 RESID 13 (H): -2.681 -0.387 -0.384 0.801 -0.613 -0.359 RESID 14 (V): 7.630 -0.635 -0.861 0.532 1.505 0.291 RESID 15 (P): ----- -0.340 -1.416 -0.803 -0.940 ----- RESID 16 (L): 0.631 -0.310 3.548 0.906 -0.401 -0.120 RESID 17 (G): 10.278 ----- 0.323 0.566 ----- 1.645 RESID 18 (H): 2.004 0.106 0.076 -0.302 -0.623 0.743 RESID 19 (I): -4.764 -0.193 -0.230 1.681 -0.211 -0.324 RESID 20 (V): 1.895 0.009 -0.202 0.330 -1.879 -0.698 RESID 21 (A): 5.424 -0.371 0.093 -0.529 0.950 0.196 RESID 22 (N): 3.008 -0.377 -0.833 3.200 -0.480 -0.173 RESID 23 (E): 0.922 -0.044 -1.898 -1.627 0.483 -0.335 RESID 24 (K): -0.457 -0.245 -2.100 -0.449 -1.391 0.079 RESID 25 (W): -1.451 -0.244 0.247 -1.598 -0.156 -0.405 RESID 26 (R): 8.528 -1.005 0.451 0.924 -1.218 0.214 RESID 27 (G): 8.392 ----- 0.229 0.735 ----- 1.380 RESID 28 (S): 0.615 -0.151 0.170 1.374 0.180 0.491 RESID 29 (Q): 0.099 -0.006 0.952 0.857 -0.547 0.224 RESID 30 (L): -0.975 -0.431 -0.215 1.432 1.180 0.898 RESID 31 (A): -0.357 -0.370 0.316 0.308 0.715 -0.570 RESID 32 (Q): 2.733 -0.318 0.372 0.450 0.604 0.544 RESID 33 (E): -3.276 -0.097 -0.457 -1.343 0.064 0.387 RESID 34 (M): -1.190 -0.148 -0.897 -0.770 1.432 -0.168 RESID 35 (Q): 1.126 -0.271 -1.642 -0.354 -0.167 -0.424 RESID 36 (G): 4.972 ----- 0.021 0.102 ----- 0.388 RESID 37 (K): 1.238 -0.189 -0.383 0.913 -0.207 0.177 RESID 38 (I): -2.422 -0.146 -0.723 0.186 0.103 -0.522 RESID 39 (K): -1.529 -0.325 -0.036 0.095 0.086 -1.512 RESID 40 (L): -3.147 -0.139 0.734 0.639 -0.046 -0.182 RESID 41 (I): -1.237 0.241 0.066 0.316 0.630 -0.540 RESID 42 (F): 1.968 0.136 0.383 2.142 0.363 0.416 RESID 43 (E): -1.513 0.038 0.106 -0.737 -0.208 -0.160 RESID 44 (D): -0.417 -0.206 0.076 -0.188 1.732 0.130 RESID 45 (G): -2.570 ----- 0.094 1.480 ----- 0.234 RESID 46 (L): -2.491 0.207 0.589 -1.122 1.489 -0.491 RESID 47 (T): 4.072 -0.034 ----- 4.751 ----- 0.803 RESID 48 (P): ----- -0.038 ----- -0.718 -0.938 ----- RESID 49 (D): -2.019 0.430 -1.291 4.096 1.809 -0.465 RESID 50 (F): -6.197 -0.147 -0.006 -0.392 0.558 -0.308 RESID 51 (Y): 4.162 -0.102 -0.126 1.276 -2.700 1.532 RESID 52 (L): -1.380 -0.376 -0.184 1.094 -1.322 0.267 RESID 53 (S): 0.007 -0.321 -0.874 -0.384 -0.368 1.115 RESID 54 (N): -2.888 -0.446 -0.225 1.086 -0.599 -0.014 RESID 55 (R): -2.340 0.176 1.701 -0.196 -0.128 -0.114 RESID 56 (C): 4.806 0.245 -0.961 1.818 -1.610 0.270 RESID 57 (C): 5.152 0.442 -11.357 -1.123 0.992 0.277 RESID 58 (I): -1.743 -0.242 1.430 -1.484 -1.183 0.359 RESID 59 (L): 4.230 0.019 -2.273 0.249 -4.231 0.945 RESID 60 (Y): 3.753 0.427 0.470 -1.171 2.868 1.664 RESID 61 (V): 5.509 -0.246 0.075 1.342 -2.170 0.678 RESID 62 (T): 0.107 -0.695 0.052 2.093 1.237 0.268 RESID 63 (E): -4.685 -0.118 -0.598 0.847 1.315 0.501 RESID 64 (A): -0.953 -0.007 0.458 0.037 -0.304 0.060 RESID 65 (D): 0.109 -0.332 0.383 0.710 1.018 -0.572 RESID 66 (L): -1.099 -0.213 0.257 -0.570 -0.424 -0.558 RESID 67 (V): -1.002 -0.683 0.297 -1.127 0.721 -0.042 RESID 68 (A): -0.050 -0.549 -0.470 2.012 0.940 0.073 RESID 69 (G): -1.147 ----- -1.496 -1.282 ----- -0.502 RESID 70 (N): 0.839 0.097 2.565 0.178 1.020 0.345 RESID 71 (G): 7.738 ----- 1.973 1.632 ----- 1.476 RESID 72 (Y): -4.524 -0.371 -0.186 -1.337 -2.287 0.393 RESID 73 (R): 0.125 -0.603 -0.612 -0.164 -0.641 -1.102 RESID 74 (K): -0.881 -0.240 0.164 0.205 0.326 -1.332 RESID 75 (R): -1.709 -0.152 -1.493 0.684 1.581 0.189 RESID 76 (L): -0.082 -0.306 -0.171 1.710 -0.247 -0.805 RESID 77 (V): 1.136 -0.411 -0.708 0.877 0.561 0.406 RESID 78 (R): -1.290 -0.095 1.122 -0.538 -0.028 -0.207 RESID 79 (V): 1.798 -0.209 0.067 -0.007 -0.167 -0.143 RESID 80 (R): 7.290 -0.144 1.033 0.051 -0.827 0.741 RESID 81 (N): -1.134 -0.019 -1.339 -1.648 -0.354 0.045 RESID 82 (S): 1.772 0.068 0.272 -1.705 0.258 -0.357 RESID 83 (N): 5.042 -0.367 1.481 0.548 -0.939 -0.225 RESID 84 (N): -2.427 -0.289 0.007 0.505 -0.545 -0.018 RESID 85 (L): -4.495 0.039 -1.318 -0.738 2.200 -0.965 RESID 86 (K): 3.363 -0.244 -1.000 -0.335 2.037 -0.179 RESID 87 (G): 2.869 ----- -0.939 1.664 ----- 1.008 RESID 88 (I): 6.874 -0.542 -0.838 -0.337 -0.085 -0.400 RESID 89 (V): 2.771 0.361 -0.601 0.645 0.316 -0.441 RESID 90 (V): 3.120 0.346 -1.174 -0.543 0.534 0.566 RESID 91 (V): -2.875 0.550 -1.197 -3.364 0.752 -0.536 RESID 92 (E): -0.760 -0.229 -1.513 1.198 -1.235 -1.342 RESID 93 (K): 5.711 -0.157 -2.628 -1.218 0.818 0.992 RESID 94 (T): 1.524 0.131 0.265 -4.403 2.333 -0.210 RESID 95 (R): 0.927 -0.602 1.772 2.304 -0.393 0.765 RESID 96 (M): -4.775 -0.068 -0.394 -0.465 0.082 -0.644 RESID 97 (S): -3.288 0.212 0.384 -3.187 2.150 -0.186 RESID 98 (E): 3.630 -0.493 0.873 1.112 -0.377 -0.265 RESID 99 (Q): 0.055 -0.102 -1.043 -0.281 -1.181 0.750 RESID 100 (Y): 3.044 -0.156 -0.490 0.502 -0.162 -0.274 RESID 101 (F): -0.881 -0.453 -0.933 2.408 0.504 -1.344 RESID 102 (P): ----- 0.226 1.314 1.688 -0.305 ----- RESID 103 (A): -0.474 -0.108 0.760 -0.494 0.057 -0.283 RESID 104 (L): 2.531 0.017 0.955 0.630 -0.852 -0.375 RESID 105 (Q): 3.626 -0.489 -1.410 1.031 -0.389 1.148 RESID 106 (K): 0.745 -0.252 -1.129 1.019 0.153 -0.682 RESID 107 (F): -1.640 -0.035 -1.257 -1.546 0.765 -0.064 RESID 108 (T): -2.991 -0.752 -2.417 1.362 1.101 -0.239 RESID 109 (V): -4.492 0.343 -0.188 -1.561 0.710 0.241 RESID 110 (L): 0.023 0.217 0.152 -0.318 -0.486 -0.251 RESID 111 (D): -0.955 -0.259 1.198 0.433 -2.672 -0.404 RESID 112 (L): -2.733 -0.488 1.202 1.205 -1.857 -0.964 RESID 113 (G): -0.162 ----- 0.479 0.743 ----- -1.210 RESID 114 (M): 1.297 -0.055 -1.227 0.450 0.918 0.438 RESID 115 (V): -0.607 -0.602 -1.100 1.024 1.374 -0.801 RESID 116 (L): -1.432 -0.079 -1.460 -1.087 2.105 -0.757 RESID 117 (L): 3.725 0.090 -1.381 -1.185 -0.671 0.562 RESID 118 (P): ----- 0.635 0.423 -1.704 0.590 ----- RESID 119 (V): -3.399 0.128 -0.153 -1.834 4.004 0.778 RESID 120 (A): -0.219 -0.013 1.491 0.363 -0.182 0.518 RESID 121 (S): -7.769 -0.119 -1.533 -0.322 0.606 -0.563 RESID 122 (Q): -1.327 -0.227 0.681 0.671 0.243 0.032 RESID 123 (M): 0.171 -0.423 0.909 2.165 -0.921 0.226 RESID 124 (E): 1.637 0.011 0.369 -0.408 0.611 -0.982 RESID 125 (A): -0.987 -0.124 -1.349 -1.254 0.879 0.370 RESID 126 (S): -0.971 -0.514 -1.453 0.405 6.855 -0.012 RESID 127 (C): -0.977 -0.513 0.615 -0.098 -0.361 -1.700 RESID 128 (L): 0.318 -0.144 -0.738 -0.173 -0.271 -1.091 RESID 129 (V): -0.333 -0.682 -0.811 0.961 -0.798 -0.298 RESID 130 (I): -2.042 -0.201 0.311 -0.757 -0.673 -0.483 RESID 131 (Q): 1.215 -0.045 0.534 0.019 -0.355 -0.302 RESID 132 (L): 0.283 -0.080 1.051 -0.195 0.158 0.886 RESID 133 (V): 1.921 0.494 0.662 -9.059 1.185 0.774 RESID 134 (Q): 0.791 0.148 0.708 -2.300 0.972 -0.059 RESID 135 (E): 1.625 -0.211 -1.203 -0.097 0.050 -0.081 RESID 136 (Q): -0.012 -0.263 -0.609 -1.368 -0.904 0.022 RESID 137 (T): 1.861 -0.280 1.344 4.114 0.499 -0.435 RESID 138 (K): -1.217 ----- 0.376 -1.236 0.986 0.011 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 130 Average Difference: -0.368 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 143 Average Difference: 0.149 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.414 ppm Count: 134 Average Difference: 0.224 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 136 Average Difference: -0.076 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 126 Average Difference: -0.174 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 130 Average Difference: 0.023 +/- 0.649 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 119.843 3.235 RESID 2 (E): HA 4.160 4.160 4.538 -0.378 RESID 2 (E): C 175.765 175.765 175.817 -0.052 RESID 2 (E): CA 56.353 56.353 56.533 -0.180 RESID 2 (E): CB 30.041 30.041 31.439 -1.398 RESID 2 (E): H 8.313 8.313 8.486 -0.173 RESID 3 (K): N 124.091 124.091 122.661 1.430 RESID 3 (K): HA 4.013 4.013 4.307 -0.294 RESID 3 (K): C 174.713 174.713 175.320 -0.607 RESID 3 (K): CA 56.240 56.240 56.614 -0.374 RESID 3 (K): CB 33.400 33.400 31.925 1.475 RESID 3 (K): H 8.243 8.243 8.193 0.050 RESID 4 (N): N 121.184 121.184 123.028 -1.844 RESID 4 (N): C 172.940 172.940 172.741 0.199 RESID 4 (N): CA 50.404 50.404 51.245 -0.841 RESID 4 (N): CB 41.212 41.212 39.296 1.916 RESID 4 (N): H 8.086 8.086 7.991 0.095 RESID 6 (P): HA 4.222 4.222 4.292 -0.070 RESID 6 (P): C 176.390 176.390 175.898 0.492 RESID 6 (P): CA 63.267 63.267 63.972 -0.705 RESID 6 (P): CB 32.008 32.008 31.541 0.467 RESID 7 (D): N 120.412 120.412 125.716 -5.304 RESID 7 (D): HA 4.402 4.402 4.737 -0.335 RESID 7 (D): C 175.911 175.911 175.216 0.695 RESID 7 (D): CA 54.248 54.248 53.148 1.099 RESID 7 (D): CB 41.210 41.210 40.997 0.213 RESID 7 (D): H 8.175 8.175 8.535 -0.360 RESID 8 (D): N 121.448 121.448 117.804 3.644 RESID 8 (D): HA 4.554 4.554 4.370 0.184 RESID 8 (D): C 176.334 176.334 176.226 0.108 RESID 8 (D): CA 54.240 54.240 54.816 -0.576 RESID 8 (D): CB 41.354 41.354 39.592 1.762 RESID 8 (D): H 8.080 8.080 8.285 -0.205 RESID 9 (T): N 114.376 114.376 110.588 3.788 RESID 9 (T): HA 4.170 4.170 4.102 0.068 RESID 9 (T): C 174.565 174.565 174.670 -0.105 RESID 9 (T): CA 62.018 62.018 63.298 -1.280 RESID 9 (T): CB 69.655 69.655 69.080 0.575 RESID 9 (T): H 7.982 7.982 8.240 -0.258 RESID 10 (G): N 111.726 111.726 107.728 3.998 RESID 10 (G): C 171.287 171.287 172.603 -1.316 RESID 10 (G): CA 44.627 44.627 45.046 -0.419 RESID 10 (G): H 8.051 8.051 7.615 0.436 RESID 11 (P): HA 4.298 4.298 4.608 -0.310 RESID 11 (P): C 176.417 176.417 175.498 0.919 RESID 11 (P): CA 63.173 63.173 63.138 0.035 RESID 11 (P): CB 32.419 32.419 32.825 -0.406 RESID 12 (V): N 120.990 120.990 121.033 -0.043 RESID 12 (V): HA 3.757 3.757 4.188 -0.431 RESID 12 (V): C 174.604 174.604 176.216 -1.612 RESID 12 (V): CA 61.747 61.747 61.693 0.054 RESID 12 (V): CB 33.506 33.506 33.033 0.473 RESID 12 (V): H 7.667 7.667 7.998 -0.331 RESID 13 (H): N 123.020 123.020 124.907 -1.887 RESID 13 (H): HA 4.387 4.387 4.142 0.245 RESID 13 (H): C 173.601 173.601 175.107 -1.506 RESID 13 (H): CA 55.731 55.731 58.845 -3.114 RESID 13 (H): CB 30.039 30.039 28.600 1.439 RESID 13 (H): H 8.088 8.088 9.121 -1.033 RESID 14 (V): N 126.633 126.633 115.739 10.894 RESID 14 (V): HA 3.941 3.941 4.637 -0.696 RESID 14 (V): C 173.591 173.591 174.235 -0.644 RESID 14 (V): CA 59.095 59.095 59.074 0.021 RESID 14 (V): CB 32.976 32.976 33.118 -0.142 RESID 14 (V): H 8.128 8.128 8.447 -0.319 RESID 15 (P): HA 4.042 4.042 4.478 -0.436 RESID 15 (P): C 175.581 175.581 175.977 -0.396 RESID 15 (P): CA 62.314 62.314 62.925 -0.611 RESID 15 (P): CB 31.352 31.352 29.980 1.372 RESID 16 (L): N 122.170 122.170 121.507 0.663 RESID 16 (L): HA 4.073 4.073 4.228 -0.155 RESID 16 (L): C 180.683 180.683 176.887 3.796 RESID 16 (L): CA 56.442 56.442 54.909 1.533 RESID 16 (L): CB 41.855 41.855 42.191 -0.335 RESID 16 (L): H 8.070 8.070 7.961 0.109 RESID 17 (G): N 114.931 114.931 105.758 9.173 RESID 17 (G): C 173.075 173.075 174.199 -1.124 RESID 17 (G): CA 45.757 45.757 45.073 0.684 RESID 17 (G): H 9.325 9.325 7.773 1.552 RESID 18 (H): N 117.638 117.638 116.087 1.551 RESID 18 (H): HA 5.386 5.386 4.748 0.638 RESID 18 (H): C 173.186 173.186 173.623 -0.437 RESID 18 (H): CA 54.007 54.007 54.107 -0.100 RESID 18 (H): CB 31.691 31.691 31.054 0.637 RESID 18 (H): H 7.803 7.803 6.632 1.171 RESID 19 (I): N 114.669 114.669 118.771 -4.102 RESID 19 (I): HA 4.372 4.372 4.394 -0.022 RESID 19 (I): C 174.449 174.449 174.675 -0.226 RESID 19 (I): CA 60.368 60.368 60.367 0.001 RESID 19 (I): CB 42.044 42.044 41.749 0.295 RESID 19 (I): H 8.059 8.059 7.928 0.131 RESID 20 (V): N 124.211 124.211 124.988 -0.777 RESID 20 (V): HA 4.730 4.730 4.940 -0.210 RESID 20 (V): C 174.104 174.104 174.651 -0.547 RESID 20 (V): CA 61.322 61.322 60.806 0.516 RESID 20 (V): CB 33.255 33.255 34.150 -0.895 RESID 20 (V): H 7.525 7.525 8.208 -0.683 RESID 21 (A): N 131.125 131.125 127.756 3.369 RESID 21 (A): HA 5.095 5.095 5.479 -0.384 RESID 21 (A): C 175.389 175.389 175.561 -0.172 RESID 21 (A): CA 49.175 49.175 49.394 -0.219 RESID 21 (A): CB 24.297 24.297 22.758 1.539 RESID 21 (A): H 9.395 9.395 9.277 0.118 RESID 22 (N): N 120.999 120.999 122.110 -1.111 RESID 22 (N): HA 4.805 4.805 5.100 -0.295 RESID 22 (N): C 176.336 176.336 177.185 -0.849 RESID 22 (N): CA 54.289 54.289 52.586 1.703 RESID 22 (N): CB 39.822 39.822 40.104 -0.282 RESID 22 (N): H 8.345 8.345 8.302 0.043 RESID 23 (E): N 128.726 128.726 128.091 0.635 RESID 23 (E): HA 3.927 3.927 4.007 -0.080 RESID 23 (E): C 176.348 176.348 176.731 -0.383 RESID 23 (E): CA 59.171 59.171 59.545 -0.374 RESID 23 (E): CB 30.365 30.365 29.636 0.729 RESID 23 (E): H 7.951 7.951 8.785 -0.834 RESID 24 (K): N 119.166 119.166 117.433 1.733 RESID 24 (K): HA 3.895 3.895 4.206 -0.311 RESID 24 (K): C 176.782 176.782 178.487 -1.705 RESID 24 (K): CA 58.379 58.379 58.539 -0.161 RESID 24 (K): CB 30.846 30.846 32.617 -1.771 RESID 24 (K): H 8.583 8.583 8.256 0.327 RESID 25 (W): N 118.053 118.053 120.654 -2.601 RESID 25 (W): HA 4.326 4.326 4.685 -0.359 RESID 25 (W): C 177.280 177.280 176.510 0.770 RESID 25 (W): CA 56.722 56.722 57.709 -0.987 RESID 25 (W): CB 29.506 29.506 29.757 -0.251 RESID 25 (W): H 8.169 8.169 8.373 -0.204 RESID 26 (R): N 127.838 127.838 120.463 7.375 RESID 26 (R): HA 3.302 3.302 3.987 -0.685 RESID 26 (R): C 177.506 177.506 176.614 0.892 RESID 26 (R): CA 59.147 59.147 57.610 1.537 RESID 26 (R): CB 29.305 29.305 29.936 -0.630 RESID 26 (R): H 7.879 7.879 7.513 0.366 RESID 27 (G): N 116.455 116.455 107.013 9.442 RESID 27 (G): C 174.037 174.037 173.962 0.075 RESID 27 (G): CA 45.513 45.513 44.932 0.581 RESID 27 (G): H 8.968 8.968 7.574 1.394 RESID 28 (S): N 115.316 115.316 113.633 1.683 RESID 28 (S): HA 4.357 4.357 4.383 -0.026 RESID 28 (S): C 174.705 174.705 174.450 0.255 RESID 28 (S): CA 58.055 58.055 56.503 1.552 RESID 28 (S): CB 65.852 65.852 64.537 1.315 RESID 28 (S): H 7.718 7.718 6.897 0.821 RESID 29 (Q): N 124.252 124.252 125.006 -0.754 RESID 29 (Q): HA 3.940 3.940 3.998 -0.058 RESID 29 (Q): C 178.221 178.221 176.712 1.509 RESID 29 (Q): CA 59.678 59.678 57.861 1.817 RESID 29 (Q): CB 27.932 27.932 28.657 -0.725 RESID 29 (Q): H 8.987 8.987 8.739 0.248 RESID 30 (L): N 119.516 119.516 120.554 -1.038 RESID 30 (L): HA 3.649 3.649 4.100 -0.451 RESID 30 (L): C 177.674 177.674 178.870 -1.196 RESID 30 (L): CA 59.240 59.240 58.295 0.945 RESID 30 (L): CB 42.377 42.377 41.125 1.252 RESID 30 (L): H 8.469 8.469 7.759 0.710 RESID 31 (A): N 118.887 118.887 119.831 -0.944 RESID 31 (A): HA 3.787 3.787 3.991 -0.204 RESID 31 (A): C 179.914 179.914 179.776 0.138 RESID 31 (A): CA 55.346 55.346 55.211 0.135 RESID 31 (A): CB 18.725 18.725 18.146 0.579 RESID 31 (A): H 7.965 7.965 8.344 -0.379 RESID 32 (Q): N 119.187 119.187 116.737 2.450 RESID 32 (Q): HA 3.874 3.874 4.149 -0.275 RESID 32 (Q): C 179.160 179.160 178.395 0.765 RESID 32 (Q): CA 59.072 59.072 58.404 0.668 RESID 32 (Q): CB 28.676 28.676 28.419 0.257 RESID 32 (Q): H 8.292 8.292 8.105 0.187 RESID 33 (E): N 117.845 117.845 119.243 -1.398 RESID 33 (E): HA 3.932 3.932 4.232 -0.300 RESID 33 (E): C 178.487 178.487 178.491 -0.004 RESID 33 (E): CA 57.948 57.948 58.465 -0.517 RESID 33 (E): CB 29.221 29.221 29.565 -0.344 RESID 33 (E): H 8.157 8.157 8.155 0.002 RESID 34 (M): N 116.546 116.546 118.926 -2.380 RESID 34 (M): HA 3.911 3.911 3.966 -0.055 RESID 34 (M): C 176.992 176.992 177.964 -0.972 RESID 34 (M): CA 58.485 58.485 59.555 -1.070 RESID 34 (M): CB 34.045 34.045 32.190 1.855 RESID 34 (M): H 7.452 7.452 7.590 -0.138 RESID 35 (Q): N 118.259 118.259 116.145 2.114 RESID 35 (Q): HA 4.219 4.219 4.469 -0.250 RESID 35 (Q): C 176.544 176.544 178.261 -1.717 RESID 35 (Q): CA 58.039 58.039 57.123 0.916 RESID 35 (Q): CB 28.381 28.381 28.086 0.295 RESID 35 (Q): H 7.605 7.605 7.774 -0.170 RESID 36 (G): N 110.354 110.354 107.577 2.777 RESID 36 (G): C 174.291 174.291 174.815 -0.524 RESID 36 (G): CA 45.517 45.517 45.957 -0.440 RESID 36 (G): H 8.178 8.178 8.619 -0.441 RESID 37 (K): N 119.406 119.406 118.031 1.375 RESID 37 (K): HA 4.254 4.254 4.479 -0.225 RESID 37 (K): C 175.387 175.387 176.320 -0.933 RESID 37 (K): CA 57.173 57.173 56.228 0.945 RESID 37 (K): CB 35.261 35.261 35.093 0.168 RESID 37 (K): H 7.837 7.837 7.673 0.164 RESID 38 (I): N 118.201 118.201 121.331 -3.130 RESID 38 (I): HA 4.138 4.138 4.274 -0.136 RESID 38 (I): C 172.937 172.937 174.042 -1.105 RESID 38 (I): CA 59.055 59.055 58.941 0.114 RESID 38 (I): CB 41.631 41.631 40.859 0.772 RESID 38 (I): H 7.821 7.821 7.790 0.031 RESID 39 (K): N 122.826 122.826 124.592 -1.766 RESID 39 (K): HA 4.187 4.187 4.464 -0.277 RESID 39 (K): C 174.751 174.751 174.696 0.055 RESID 39 (K): CA 55.865 55.865 56.217 -0.352 RESID 39 (K): CB 33.007 33.007 33.721 -0.714 RESID 39 (K): H 7.126 7.126 8.587 -1.461 RESID 40 (L): N 124.298 124.298 124.259 0.039 RESID 40 (L): HA 4.667 4.667 5.137 -0.470 RESID 40 (L): C 176.473 176.473 175.513 0.960 RESID 40 (L): CA 54.607 54.607 53.781 0.827 RESID 40 (L): CB 44.102 44.102 45.160 -1.058 RESID 40 (L): H 8.102 8.102 8.298 -0.196 RESID 41 (I): N 124.128 124.128 125.851 -1.723 RESID 41 (I): HA 4.092 4.092 4.244 -0.152 RESID 41 (I): C 174.360 174.360 174.591 -0.231 RESID 41 (I): CA 60.208 60.208 60.085 0.123 RESID 41 (I): CB 40.867 40.867 40.100 0.767 RESID 41 (I): H 8.208 8.208 8.996 -0.788 RESID 42 (F): N 125.226 125.226 127.516 -2.290 RESID 42 (F): HA 5.501 5.501 5.169 0.332 RESID 42 (F): C 176.313 176.313 176.083 0.230 RESID 42 (F): CA 57.720 57.720 57.427 0.293 RESID 42 (F): CB 41.630 41.630 39.497 2.133 RESID 42 (F): H 8.636 8.636 8.787 -0.151 RESID 43 (E): N 121.397 121.397 124.450 -3.053 RESID 43 (E): HA 4.643 4.643 4.692 -0.049 RESID 43 (E): C 175.211 175.211 174.814 0.397 RESID 43 (E): CA 55.131 55.131 54.997 0.134 RESID 43 (E): CB 33.367 33.367 34.095 -0.728 RESID 43 (E): H 8.589 8.589 9.288 -0.699 RESID 44 (D): N 124.759 124.759 124.393 0.366 RESID 44 (D): HA 4.708 4.708 4.673 0.035 RESID 44 (D): C 177.308 177.308 176.213 1.095 RESID 44 (D): CA 53.737 53.737 54.217 -0.479 RESID 44 (D): CB 42.365 42.365 40.518 1.847 RESID 44 (D): H 8.729 8.729 8.811 -0.082 RESID 45 (G): N 108.414 108.414 113.228 -4.814 RESID 45 (G): C 174.426 174.426 173.793 0.633 RESID 45 (G): CA 46.367 46.367 45.203 1.165 RESID 45 (G): H 8.564 8.564 8.296 0.268 RESID 46 (L): N 119.025 119.025 122.370 -3.345 RESID 46 (L): HA 4.356 4.356 4.406 -0.050 RESID 46 (L): C 177.414 177.414 177.251 0.163 RESID 46 (L): CA 54.189 54.189 55.518 -1.329 RESID 46 (L): CB 43.853 43.853 42.057 1.796 RESID 46 (L): H 7.130 7.130 7.875 -0.745 RESID 47 (T): N 117.926 117.926 115.342 2.584 RESID 47 (T): HA 4.326 4.326 4.487 -0.161 RESID 47 (T): CA 67.458 67.458 63.130 4.328 RESID 47 (T): H 9.042 9.042 8.381 0.661 RESID 48 (P): HA 4.163 4.163 4.356 -0.193 RESID 48 (P): CA 62.301 62.301 62.972 -0.671 RESID 48 (P): CB 31.524 31.524 32.691 -1.167 RESID 49 (D): N 116.671 116.671 118.314 -1.643 RESID 49 (D): HA 4.336 4.336 4.443 -0.107 RESID 49 (D): C 174.082 174.082 176.036 -1.954 RESID 49 (D): CA 58.985 58.985 56.695 2.290 RESID 49 (D): CB 43.773 43.773 41.472 2.301 RESID 49 (D): H 7.731 7.731 7.822 -0.091 RESID 50 (F): N 109.227 109.227 116.029 -6.802 RESID 50 (F): HA 5.488 5.488 5.727 -0.239 RESID 50 (F): C 175.293 175.293 175.251 0.042 RESID 50 (F): CA 55.516 55.516 56.210 -0.694 RESID 50 (F): CB 43.280 43.280 43.421 -0.141 RESID 50 (F): H 7.324 7.324 7.742 -0.418 RESID 51 (Y): N 122.688 122.688 120.406 2.282 RESID 51 (Y): HA 4.717 4.717 4.853 -0.136 RESID 51 (Y): C 174.427 174.427 175.096 -0.669 RESID 51 (Y): CA 59.097 59.097 58.126 0.971 RESID 51 (Y): CB 39.893 39.893 40.118 -0.225 RESID 51 (Y): H 9.944 9.944 8.474 1.470 RESID 52 (L): N 121.948 121.948 127.527 -5.579 RESID 52 (L): HA 4.231 4.231 4.456 -0.225 RESID 52 (L): C 175.771 175.771 176.896 -1.125 RESID 52 (L): CA 55.320 55.320 56.033 -0.713 RESID 52 (L): CB 42.874 42.874 43.051 -0.177 RESID 52 (L): H 8.225 8.225 8.330 -0.105 RESID 53 (S): N 111.729 111.729 111.462 0.267 RESID 53 (S): HA 4.267 4.267 4.584 -0.317 RESID 53 (S): C 173.134 173.134 173.639 -0.505 RESID 53 (S): CA 56.843 56.843 57.160 -0.317 RESID 53 (S): CB 64.642 64.642 64.230 0.412 RESID 53 (S): H 8.487 8.487 7.683 0.804 RESID 54 (N): N 116.204 116.204 121.820 -5.616 RESID 54 (N): HA 4.388 4.388 4.917 -0.529 RESID 54 (N): C 175.095 175.095 174.923 0.172 RESID 54 (N): CA 55.905 55.905 54.286 1.619 RESID 54 (N): CB 37.761 37.761 37.059 0.702 RESID 54 (N): H 8.682 8.682 8.986 -0.304 RESID 55 (R): N 112.605 112.605 114.178 -1.573 RESID 55 (R): HA 4.607 4.607 4.536 0.071 RESID 55 (R): C 175.506 175.506 174.145 1.361 RESID 55 (R): CA 55.586 55.586 57.068 -1.482 RESID 55 (R): CB 31.688 31.688 31.327 0.361 RESID 55 (R): H 7.783 7.783 8.563 -0.780 RESID 56 (C): N 122.261 122.261 120.937 1.324 RESID 56 (C): HA 5.194 5.194 5.561 -0.367 RESID 56 (C): C 172.619 172.619 173.249 -0.630 RESID 56 (C): CA 58.099 58.099 57.501 0.598 RESID 56 (C): CB 28.338 28.338 30.176 -1.838 RESID 56 (C): H 7.379 7.379 7.677 -0.298 RESID 57 (C): N 124.705 124.705 124.716 -0.011 RESID 57 (C): HA 5.380 5.380 4.598 0.782 RESID 57 (C): C 160.640 160.640 172.002 -11.362 RESID 57 (C): CA 54.521 54.521 55.849 -1.328 RESID 57 (C): CB 32.506 32.506 30.254 2.252 RESID 57 (C): H 8.980 8.980 8.132 0.848 RESID 58 (I): N 118.279 118.279 121.553 -3.274 RESID 58 (I): HA 5.181 5.181 4.947 0.234 RESID 58 (I): C 175.707 175.707 174.067 1.640 RESID 58 (I): CA 58.535 58.535 60.181 -1.646 RESID 58 (I): CB 41.538 41.538 42.045 -0.507 RESID 58 (I): H 8.960 8.960 7.968 0.992 RESID 59 (L): N 130.422 130.422 127.095 3.327 RESID 59 (L): HA 4.716 4.716 4.986 -0.270 RESID 59 (L): C 172.275 172.275 174.706 -2.431 RESID 59 (L): CA 53.756 53.756 53.098 0.658 RESID 59 (L): CB 42.530 42.530 46.100 -3.571 RESID 59 (L): H 9.078 9.078 8.479 0.599 RESID 60 (Y): N 129.820 129.820 125.453 4.367 RESID 60 (Y): HA 5.110 5.110 4.408 0.702 RESID 60 (Y): C 174.911 174.911 174.359 0.552 RESID 60 (Y): CA 56.689 56.689 58.513 -1.824 RESID 60 (Y): CB 41.643 41.643 38.995 2.648 RESID 60 (Y): H 10.120 10.120 8.896 1.224 RESID 61 (V): N 132.504 132.504 127.201 5.303 RESID 61 (V): HA 4.232 4.232 4.138 0.094 RESID 61 (V): C 174.433 174.433 174.177 0.256 RESID 61 (V): CA 61.641 61.641 60.364 1.277 RESID 61 (V): CB 33.305 33.305 36.024 -2.719 RESID 61 (V): H 8.903 8.903 8.246 0.657 RESID 62 (T): N 116.863 116.863 116.827 0.036 RESID 62 (T): HA 4.024 4.024 4.501 -0.477 RESID 62 (T): C 175.118 175.118 175.372 -0.254 RESID 62 (T): CA 60.650 60.650 59.289 1.361 RESID 62 (T): CB 72.134 72.134 70.822 1.312 RESID 62 (T): H 8.559 8.559 8.073 0.486 RESID 63 (E): N 120.767 120.767 127.516 -6.749 RESID 63 (E): HA 3.776 3.776 3.794 -0.018 RESID 63 (E): C 177.194 177.194 177.715 -0.521 RESID 63 (E): CA 60.496 60.496 60.613 -0.117 RESID 63 (E): CB 30.709 30.709 29.836 0.873 RESID 63 (E): H 9.165 9.165 8.651 0.514 RESID 64 (A): N 119.167 119.167 120.448 -1.281 RESID 64 (A): HA 3.998 3.998 4.027 -0.029 RESID 64 (A): C 180.477 180.477 179.839 0.638 RESID 64 (A): CA 54.912 54.912 54.851 0.061 RESID 64 (A): CB 17.899 17.899 18.337 -0.438 RESID 64 (A): H 7.919 7.919 7.610 0.309 RESID 65 (D): N 119.995 119.995 117.982 2.013 RESID 65 (D): HA 4.026 4.026 4.535 -0.509 RESID 65 (D): C 177.891 177.891 177.761 0.130 RESID 65 (D): CA 57.412 57.412 56.504 0.908 RESID 65 (D): CB 41.112 41.112 41.055 0.057 RESID 65 (D): H 7.851 7.851 8.450 -0.599 RESID 66 (L): N 118.585 118.585 121.773 -3.188 RESID 66 (L): HA 3.813 3.813 4.097 -0.284 RESID 66 (L): C 178.892 178.892 178.446 0.446 RESID 66 (L): CA 56.943 56.943 57.931 -0.988 RESID 66 (L): CB 41.700 41.700 41.932 -0.232 RESID 66 (L): H 7.210 7.210 7.727 -0.517 RESID 67 (V): N 117.714 117.714 118.362 -0.648 RESID 67 (V): HA 3.088 3.088 3.589 -0.501 RESID 67 (V): C 177.430 177.430 176.523 0.907 RESID 67 (V): CA 64.392 64.392 65.344 -0.952 RESID 67 (V): CB 31.974 31.974 32.008 -0.034 RESID 67 (V): H 7.774 7.774 7.891 -0.117 RESID 68 (A): N 120.210 120.210 120.743 -0.533 RESID 68 (A): HA 3.992 3.992 4.520 -0.528 RESID 68 (A): C 178.127 178.127 178.019 0.108 RESID 68 (A): CA 53.540 53.540 52.487 1.053 RESID 68 (A): CB 18.849 18.849 20.025 -1.176 RESID 68 (A): H 7.336 7.336 7.212 0.124 RESID 69 (G): N 106.149 106.149 109.095 -2.946 RESID 69 (G): C 173.298 173.298 174.081 -0.783 RESID 69 (G): CA 45.057 45.057 46.396 -1.339 RESID 69 (G): H 7.143 7.143 8.631 -1.488 RESID 70 (N): N 118.879 118.879 117.608 1.271 RESID 70 (N): HA 4.855 4.855 4.706 0.149 RESID 70 (N): C 177.766 177.766 176.772 0.994 RESID 70 (N): CA 52.611 52.611 54.898 -2.287 RESID 70 (N): CB 38.356 38.356 39.467 -1.111 RESID 70 (N): H 8.316 8.316 8.133 0.183 RESID 71 (G): N 114.725 114.725 109.092 5.633 RESID 71 (G): C 176.515 176.515 175.838 0.677 RESID 71 (G): CA 47.575 47.575 46.227 1.348 RESID 71 (G): H 8.812 8.812 8.645 0.167 RESID 72 (Y): N 118.594 118.594 121.268 -2.674 RESID 72 (Y): HA 4.182 4.182 4.236 -0.054 RESID 72 (Y): C 176.205 176.205 176.755 -0.550 RESID 72 (Y): CA 59.287 59.287 60.758 -1.471 RESID 72 (Y): CB 37.305 37.305 38.278 -0.973 RESID 72 (Y): H 8.067 8.067 8.289 -0.222 RESID 73 (R): N 119.967 119.967 119.267 0.700 RESID 73 (R): HA 3.261 3.261 4.028 -0.767 RESID 73 (R): C 177.612 177.612 178.067 -0.455 RESID 73 (R): CA 59.984 59.984 59.440 0.544 RESID 73 (R): CB 29.286 29.286 29.756 -0.470 RESID 73 (R): H 6.715 6.715 8.467 -1.752 RESID 74 (K): N 116.928 116.928 117.948 -1.020 RESID 74 (K): HA 3.728 3.728 4.069 -0.341 RESID 74 (K): C 179.161 179.161 179.000 0.161 RESID 74 (K): CA 59.770 59.770 59.289 0.481 RESID 74 (K): CB 32.037 32.037 31.983 0.054 RESID 74 (K): H 7.169 7.169 7.695 -0.526 RESID 75 (R): N 117.727 117.727 120.578 -2.851 RESID 75 (R): HA 3.753 3.753 4.009 -0.256 RESID 75 (R): C 177.176 177.176 178.565 -1.389 RESID 75 (R): CA 59.596 59.596 58.495 1.101 RESID 75 (R): CB 31.110 31.110 29.439 1.671 RESID 75 (R): H 7.511 7.511 7.326 0.185 RESID 76 (L): N 118.105 118.105 118.719 -0.614 RESID 76 (L): HA 3.575 3.575 3.911 -0.336 RESID 76 (L): C 178.325 178.325 178.348 -0.023 RESID 76 (L): CA 59.496 59.496 57.487 2.009 RESID 76 (L): CB 41.124 41.124 41.415 -0.291 RESID 76 (L): H 6.770 6.770 7.725 -0.955 RESID 77 (V): N 117.854 117.854 118.345 -0.491 RESID 77 (V): HA 3.243 3.243 3.704 -0.461 RESID 77 (V): C 177.335 177.335 177.651 -0.316 RESID 77 (V): CA 66.596 66.596 65.066 1.530 RESID 77 (V): CB 31.703 31.703 31.096 0.607 RESID 77 (V): H 7.800 7.800 7.257 0.543 RESID 78 (R): N 118.783 118.783 120.805 -2.022 RESID 78 (R): HA 3.872 3.872 3.931 -0.059 RESID 78 (R): C 179.484 179.484 178.723 0.761 RESID 78 (R): CA 59.337 59.337 59.577 -0.240 RESID 78 (R): CB 29.921 29.921 29.840 0.081 RESID 78 (R): H 7.385 7.385 7.528 -0.143 RESID 79 (V): N 118.747 118.747 117.500 1.247 RESID 79 (V): HA 3.434 3.434 3.696 -0.262 RESID 79 (V): C 177.902 177.902 177.433 0.469 RESID 79 (V): CA 66.771 66.771 65.691 1.080 RESID 79 (V): CB 31.327 31.327 31.608 -0.281 RESID 79 (V): H 7.374 7.374 7.436 -0.062 RESID 80 (R): N 122.868 122.868 118.379 4.489 RESID 80 (R): HA 3.960 3.960 4.200 -0.240 RESID 80 (R): C 177.893 177.893 178.919 -1.026 RESID 80 (R): CA 58.256 58.256 57.502 0.754 RESID 80 (R): CB 29.141 29.141 29.878 -0.737 RESID 80 (R): H 8.268 8.268 8.276 -0.008 RESID 81 (N): N 115.469 115.469 117.468 -1.999 RESID 81 (N): HA 4.528 4.528 4.510 0.018 RESID 81 (N): C 175.329 175.329 176.191 -0.862 RESID 81 (N): CA 53.553 53.553 54.658 -1.105 RESID 81 (N): CB 38.358 38.358 38.614 -0.255 RESID 81 (N): H 7.878 7.878 8.170 -0.292 RESID 82 (S): N 117.226 117.226 117.057 0.169 RESID 82 (S): HA 4.350 4.350 4.285 0.065 RESID 82 (S): C 175.243 175.243 174.995 0.248 RESID 82 (S): CA 59.045 59.045 60.312 -1.267 RESID 82 (S): CB 63.929 63.929 63.360 0.569 RESID 82 (S): H 7.528 7.528 7.731 -0.203 RESID 83 (N): N 121.059 121.059 118.842 2.217 RESID 83 (N): HA 4.402 4.402 4.751 -0.349 RESID 83 (N): C 175.260 175.260 174.913 0.347 RESID 83 (N): CA 54.583 54.583 53.293 1.290 RESID 83 (N): CB 38.909 38.909 39.544 -0.635 RESID 83 (N): H 8.348 8.348 8.722 -0.374 RESID 84 (N): N 117.070 117.070 117.770 -0.700 RESID 84 (N): HA 4.422 4.422 4.872 -0.450 RESID 84 (N): C 173.609 173.609 173.596 0.013 RESID 84 (N): CA 53.753 53.753 53.310 0.443 RESID 84 (N): CB 38.551 38.551 38.658 -0.107 RESID 84 (N): H 8.466 8.466 8.338 0.128 RESID 85 (L): N 119.048 119.048 122.770 -3.722 RESID 85 (L): HA 4.518 4.518 4.625 -0.107 RESID 85 (L): C 175.397 175.397 176.381 -0.984 RESID 85 (L): CA 54.094 54.094 54.629 -0.535 RESID 85 (L): CB 44.902 44.902 43.199 1.703 RESID 85 (L): H 7.453 7.453 8.327 -0.874 RESID 86 (K): N 125.959 125.959 125.046 0.913 RESID 86 (K): HA 4.397 4.397 4.477 -0.080 RESID 86 (K): C 175.209 175.209 175.954 -0.745 RESID 86 (K): CA 54.934 54.934 56.050 -1.116 RESID 86 (K): CB 33.581 33.581 32.770 0.811 RESID 86 (K): H 8.242 8.242 8.625 -0.383 RESID 87 (G): N 113.359 113.359 113.453 -0.094 RESID 87 (G): C 171.780 171.780 173.124 -1.344 RESID 87 (G): CA 44.894 44.894 43.789 1.105 RESID 87 (G): H 8.840 8.840 7.954 0.886 RESID 88 (I): N 125.743 125.743 125.211 0.532 RESID 88 (I): HA 4.077 4.077 4.344 -0.267 RESID 88 (I): C 174.254 174.254 175.106 -0.852 RESID 88 (I): CA 60.766 60.766 61.781 -1.015 RESID 88 (I): CB 40.483 40.483 39.736 0.747 RESID 88 (I): H 8.411 8.411 8.476 -0.065 RESID 89 (V): N 129.556 129.556 127.873 1.683 RESID 89 (V): HA 4.762 4.762 4.462 0.300 RESID 89 (V): C 174.205 174.205 175.211 -1.006 RESID 89 (V): CA 61.224 61.224 61.134 0.090 RESID 89 (V): CB 31.924 31.924 31.256 0.668 RESID 89 (V): H 8.859 8.859 9.091 -0.232 RESID 90 (V): N 130.678 130.678 129.939 0.739 RESID 90 (V): HA 4.804 4.804 4.376 0.428 RESID 90 (V): C 173.650 173.650 174.808 -1.158 RESID 90 (V): CA 60.478 60.478 61.875 -1.397 RESID 90 (V): CB 33.666 33.666 33.165 0.501 RESID 90 (V): H 8.747 8.747 8.784 -0.037 RESID 91 (V): N 122.793 122.793 125.443 -2.650 RESID 91 (V): HA 5.019 5.019 4.492 0.527 RESID 91 (V): C 173.241 173.241 174.337 -1.096 RESID 91 (V): CA 56.898 56.898 58.941 -2.043 RESID 91 (V): CB 35.349 35.349 35.064 0.285 RESID 91 (V): H 7.758 7.758 7.878 -0.120 RESID 92 (E): N 125.925 125.925 124.070 1.855 RESID 92 (E): HA 4.208 4.208 4.565 -0.357 RESID 92 (E): C 173.665 173.665 175.054 -1.389 RESID 92 (E): CA 55.740 55.740 54.275 1.465 RESID 92 (E): CB 29.433 29.433 31.654 -2.220 RESID 92 (E): H 7.501 7.501 8.284 -0.783 RESID 93 (K): N 132.415 132.415 125.786 6.629 RESID 93 (K): HA 4.033 4.033 4.089 -0.056 RESID 93 (K): C 173.582 173.582 176.357 -2.775 RESID 93 (K): CA 55.460 55.460 56.763 -1.303 RESID 93 (K): CB 33.506 33.506 32.503 1.003 RESID 93 (K): H 9.015 9.015 8.749 0.266 RESID 94 (T): N 118.315 118.315 117.000 1.315 RESID 94 (T): HA 4.600 4.600 4.507 0.093 RESID 94 (T): C 174.933 174.933 174.386 0.547 RESID 94 (T): CA 58.678 58.678 62.981 -4.303 RESID 94 (T): CB 72.561 72.561 70.576 1.985 RESID 94 (T): H 8.288 8.288 8.708 -0.420 RESID 95 (R): N 119.684 119.684 119.665 0.019 RESID 95 (R): HA 3.960 3.960 4.656 -0.696 RESID 95 (R): C 178.617 178.617 177.506 1.111 RESID 95 (R): CA 59.240 59.240 56.802 2.438 RESID 95 (R): CB 29.480 29.480 31.131 -1.651 RESID 95 (R): H 8.719 8.719 8.039 0.680 RESID 96 (M): N 115.656 115.656 120.411 -4.755 RESID 96 (M): HA 4.332 4.332 4.421 -0.089 RESID 96 (M): C 177.312 177.312 177.221 0.091 RESID 96 (M): CA 56.615 56.615 56.364 0.251 RESID 96 (M): CB 32.723 32.723 32.037 0.686 RESID 96 (M): H 7.895 7.895 9.397 -1.502 RESID 97 (S): N 114.024 114.024 118.126 -4.102 RESID 97 (S): HA 4.648 4.648 4.127 0.521 RESID 97 (S): C 176.743 176.743 175.983 0.760 RESID 97 (S): CA 58.484 58.484 61.593 -3.110 RESID 97 (S): CB 65.103 65.103 61.749 3.354 RESID 97 (S): H 8.108 8.108 8.270 -0.162 RESID 98 (E): N 124.701 124.701 121.385 3.316 RESID 98 (E): HA 3.689 3.689 4.200 -0.511 RESID 98 (E): C 178.994 178.994 178.414 0.580 RESID 98 (E): CA 60.482 60.482 59.246 1.236 RESID 98 (E): CB 29.096 29.096 29.122 -0.026 RESID 98 (E): H 8.229 8.229 8.732 -0.503 RESID 99 (Q): N 117.637 117.637 116.995 0.642 RESID 99 (Q): HA 4.008 4.008 4.226 -0.218 RESID 99 (Q): C 176.402 176.402 177.966 -1.564 RESID 99 (Q): CA 58.127 58.127 58.570 -0.443 RESID 99 (Q): CB 28.135 28.135 29.886 -1.750 RESID 99 (Q): H 8.464 8.464 7.897 0.567 RESID 100 (Y): N 118.538 118.538 117.761 0.777 RESID 100 (Y): HA 4.512 4.512 4.660 -0.148 RESID 100 (Y): C 176.132 176.132 176.207 -0.075 RESID 100 (Y): CA 58.029 58.029 57.437 0.592 RESID 100 (Y): CB 39.600 39.600 39.972 -0.372 RESID 100 (Y): H 7.688 7.688 8.619 -0.931 RESID 101 (F): N 121.713 121.713 122.570 -0.857 RESID 101 (F): HA 4.098 4.098 4.520 -0.422 RESID 101 (F): C 173.115 173.115 173.875 -0.760 RESID 101 (F): CA 63.389 63.389 61.565 1.825 RESID 101 (F): CB 37.438 37.438 36.892 0.545 RESID 101 (F): H 7.916 7.916 9.150 -1.234 RESID 102 (P): HA 4.078 4.078 3.915 0.163 RESID 102 (P): C 179.371 179.371 178.039 1.332 RESID 102 (P): CA 67.173 67.173 65.859 1.314 RESID 102 (P): CB 30.497 30.497 30.669 -0.173 RESID 103 (A): N 119.259 119.259 119.482 -0.223 RESID 103 (A): HA 4.043 4.043 3.918 0.125 RESID 103 (A): C 180.693 180.693 179.680 1.013 RESID 103 (A): CA 54.322 54.322 54.570 -0.248 RESID 103 (A): CB 18.420 18.420 17.657 0.763 RESID 103 (A): H 8.030 8.030 7.977 0.053 RESID 104 (L): N 121.207 121.207 119.994 1.213 RESID 104 (L): HA 4.164 4.164 3.933 0.231 RESID 104 (L): C 179.295 179.295 178.176 1.119 RESID 104 (L): CA 58.235 58.235 57.869 0.366 RESID 104 (L): CB 41.154 41.154 41.736 -0.582 RESID 104 (L): H 7.161 7.161 7.255 -0.094 RESID 105 (Q): N 123.941 123.941 119.185 4.756 RESID 105 (Q): HA 3.451 3.451 3.746 -0.295 RESID 105 (Q): C 176.984 176.984 178.654 -1.670 RESID 105 (Q): CA 59.986 59.986 59.085 0.901 RESID 105 (Q): CB 27.878 27.878 28.044 -0.166 RESID 105 (Q): H 8.836 8.836 7.972 0.864 RESID 106 (K): N 119.943 119.943 118.437 1.506 RESID 106 (K): HA 3.752 3.752 3.992 -0.240 RESID 106 (K): C 177.834 177.834 179.060 -1.226 RESID 106 (K): CA 60.337 60.337 59.541 0.796 RESID 106 (K): CB 32.380 32.380 32.242 0.139 RESID 106 (K): H 7.692 7.692 8.081 -0.389 RESID 107 (F): N 117.769 117.769 119.463 -1.694 RESID 107 (F): HA 4.378 4.378 4.355 0.023 RESID 107 (F): C 176.089 176.089 177.685 -1.596 RESID 107 (F): CA 60.327 60.327 61.508 -1.181 RESID 107 (F): CB 40.477 40.477 38.758 1.719 RESID 107 (F): H 7.514 7.514 8.165 -0.651 RESID 108 (T): N 112.966 112.966 115.741 -2.775 RESID 108 (T): HA 3.196 3.196 4.044 -0.848 RESID 108 (T): C 174.656 174.656 176.753 -2.097 RESID 108 (T): CA 67.885 67.885 66.134 1.751 RESID 108 (T): CB 69.292 69.292 68.215 1.077 RESID 108 (T): H 8.541 8.541 8.780 -0.239 RESID 109 (V): N 118.515 118.515 123.244 -4.729 RESID 109 (V): HA 3.953 3.953 3.964 -0.011 RESID 109 (V): C 178.009 178.009 178.335 -0.326 RESID 109 (V): CA 65.110 65.110 65.485 -0.375 RESID 109 (V): CB 32.327 32.327 31.698 0.629 RESID 109 (V): H 8.065 8.065 8.039 0.026 RESID 110 (L): N 118.627 118.627 120.367 -1.740 RESID 110 (L): HA 4.157 4.157 3.917 0.240 RESID 110 (L): C 178.351 178.351 177.824 0.527 RESID 110 (L): CA 57.133 57.133 57.796 -0.663 RESID 110 (L): CB 40.985 40.985 42.053 -1.068 RESID 110 (L): H 7.224 7.224 7.944 -0.720 RESID 111 (D): N 119.092 119.092 118.705 0.387 RESID 111 (D): HA 4.325 4.325 4.503 -0.178 RESID 111 (D): C 178.644 178.644 177.483 1.161 RESID 111 (D): CA 57.243 57.243 56.713 0.530 RESID 111 (D): CB 39.330 39.330 41.854 -2.524 RESID 111 (D): H 7.719 7.719 8.204 -0.485 RESID 112 (L): N 114.990 114.990 117.180 -2.190 RESID 112 (L): HA 4.044 4.044 4.538 -0.494 RESID 112 (L): C 177.936 177.936 177.617 0.319 RESID 112 (L): CA 55.507 55.507 54.528 0.979 RESID 112 (L): CB 42.142 42.142 43.768 -1.626 RESID 112 (L): H 7.306 7.306 7.818 -0.512 RESID 113 (G): N 108.097 108.097 107.825 0.272 RESID 113 (G): C 175.161 175.161 175.148 0.013 RESID 113 (G): CA 47.080 47.080 46.421 0.659 RESID 113 (G): H 6.651 6.651 8.109 -1.458 RESID 114 (M): N 119.916 119.916 116.843 3.073 RESID 114 (M): HA 4.441 4.441 4.414 0.027 RESID 114 (M): C 174.467 174.467 175.651 -1.184 RESID 114 (M): CA 55.303 55.303 55.164 0.139 RESID 114 (M): CB 35.820 35.820 32.695 3.125 RESID 114 (M): H 8.107 8.107 7.389 0.718 RESID 115 (V): N 120.592 120.592 120.230 0.362 RESID 115 (V): HA 3.723 3.723 4.293 -0.570 RESID 115 (V): C 173.084 173.084 174.569 -1.485 RESID 115 (V): CA 62.921 62.921 61.764 1.157 RESID 115 (V): CB 33.192 33.192 32.847 0.345 RESID 115 (V): H 7.414 7.414 8.162 -0.748 RESID 116 (L): N 128.303 128.303 124.393 3.910 RESID 116 (L): HA 5.176 5.176 5.478 -0.302 RESID 116 (L): C 175.304 175.304 175.777 -0.473 RESID 116 (L): CA 53.335 53.335 53.143 0.192 RESID 116 (L): CB 45.512 45.512 44.369 1.143 RESID 116 (L): H 7.872 7.872 8.418 -0.546 RESID 117 (L): N 129.470 129.470 125.232 4.238 RESID 117 (L): HA 4.922 4.922 4.944 -0.022 RESID 117 (L): C 173.512 173.512 174.591 -1.079 RESID 117 (L): CA 51.061 51.061 51.859 -0.798 RESID 117 (L): CB 43.824 43.824 45.052 -1.228 RESID 117 (L): H 9.331 9.331 8.653 0.678 RESID 118 (P): HA 5.167 5.167 5.068 0.099 RESID 118 (P): C 176.784 176.784 175.611 1.173 RESID 118 (P): CA 61.019 61.019 62.163 -1.144 RESID 118 (P): CB 32.806 32.806 32.679 0.127 RESID 119 (V): N 114.345 114.345 118.025 -3.680 RESID 119 (V): HA 4.507 4.507 4.319 0.188 RESID 119 (V): C 174.881 174.881 175.484 -0.603 RESID 119 (V): CA 59.150 59.150 60.043 -0.893 RESID 119 (V): CB 36.847 36.847 32.771 4.076 RESID 119 (V): H 8.775 8.775 8.771 0.004 RESID 120 (A): N 121.458 121.458 121.791 -0.333 RESID 120 (A): HA 4.335 4.335 4.352 -0.017 RESID 120 (A): C 177.637 177.637 176.291 1.346 RESID 120 (A): CA 52.662 52.662 52.648 0.014 RESID 120 (A): CB 19.817 19.817 19.183 0.634 RESID 120 (A): H 8.740 8.740 8.703 0.037 RESID 121 (S): N 106.201 106.201 112.985 -6.784 RESID 121 (S): HA 4.523 4.523 4.874 -0.351 RESID 121 (S): C 173.940 173.940 174.689 -0.749 RESID 121 (S): CA 56.668 56.668 56.239 0.429 RESID 121 (S): CB 66.057 66.057 64.903 1.154 RESID 121 (S): H 7.147 7.147 7.805 -0.658 RESID 122 (Q): N 120.942 120.942 121.034 -0.092 RESID 122 (Q): HA 4.063 4.063 4.238 -0.175 RESID 122 (Q): C 178.350 178.350 178.315 0.035 RESID 122 (Q): CA 59.436 59.436 58.766 0.670 RESID 122 (Q): CB 29.018 29.018 28.624 0.394 RESID 122 (Q): H 9.055 9.055 8.876 0.179 RESID 123 (M): N 118.978 118.978 117.927 1.051 RESID 123 (M): HA 3.947 3.947 4.093 -0.146 RESID 123 (M): C 179.161 179.161 177.933 1.228 RESID 123 (M): CA 58.802 58.802 58.777 0.025 RESID 123 (M): CB 31.305 31.305 32.110 -0.805 RESID 123 (M): H 7.950 7.950 7.861 0.089 RESID 124 (E): N 121.747 121.747 119.731 2.016 RESID 124 (E): HA 3.897 3.897 3.996 -0.099 RESID 124 (E): C 179.272 179.272 178.773 0.499 RESID 124 (E): CA 59.686 59.686 59.461 0.226 RESID 124 (E): CB 29.943 29.943 29.290 0.654 RESID 124 (E): H 7.729 7.729 8.120 -0.391 RESID 125 (A): N 121.208 121.208 122.435 -1.227 RESID 125 (A): HA 3.827 3.827 4.071 -0.244 RESID 125 (A): C 178.068 178.068 180.052 -1.984 RESID 125 (A): CA 54.330 54.330 55.531 -1.201 RESID 125 (A): CB 19.232 19.232 18.335 0.897 RESID 125 (A): H 8.083 8.083 7.655 0.428 RESID 126 (S): N 114.095 114.095 114.721 -0.626 RESID 126 (S): HA 3.527 3.527 4.093 -0.566 RESID 126 (S): C 175.129 175.129 176.828 -1.699 RESID 126 (S): CA 62.161 62.161 61.949 0.212 RESID 126 (S): CB 69.705 69.705 62.438 7.267 RESID 126 (S): H 7.975 7.975 8.893 -0.918 RESID 127 (C): N 119.210 119.210 120.532 -1.322 RESID 127 (C): HA 3.819 3.819 4.347 -0.528 RESID 127 (C): C 177.016 177.016 176.535 0.481 RESID 127 (C): CA 62.351 62.351 60.111 2.240 RESID 127 (C): CB 26.714 26.714 26.407 0.307 RESID 127 (C): H 6.869 6.869 8.054 -1.185 RESID 128 (L): N 122.342 122.342 122.307 0.035 RESID 128 (L): HA 3.947 3.947 4.005 -0.058 RESID 128 (L): C 178.010 178.010 178.733 -0.723 RESID 128 (L): CA 57.860 57.860 57.747 0.113 RESID 128 (L): CB 41.951 41.951 42.180 -0.229 RESID 128 (L): H 7.527 7.527 8.567 -1.040 RESID 129 (V): N 119.021 119.021 119.158 -0.137 RESID 129 (V): HA 3.035 3.035 3.571 -0.536 RESID 129 (V): C 177.035 177.035 178.025 -0.990 RESID 129 (V): CA 67.656 67.656 67.208 0.448 RESID 129 (V): CB 30.898 30.898 31.433 -0.535 RESID 129 (V): H 8.360 8.360 8.797 -0.437 RESID 130 (I): N 117.913 117.913 118.845 -0.932 RESID 130 (I): HA 3.292 3.292 3.552 -0.260 RESID 130 (I): C 177.834 177.834 177.770 0.064 RESID 130 (I): CA 64.592 64.592 65.432 -0.840 RESID 130 (I): CB 36.970 36.970 37.549 -0.579 RESID 130 (I): H 7.331 7.331 7.213 0.118 RESID 131 (Q): N 120.359 120.359 118.603 1.756 RESID 131 (Q): HA 3.846 3.846 3.963 -0.117 RESID 131 (Q): C 178.708 178.708 178.381 0.327 RESID 131 (Q): CA 59.310 59.310 59.088 0.222 RESID 131 (Q): CB 28.102 28.102 28.327 -0.225 RESID 131 (Q): H 7.505 7.505 7.739 -0.234 RESID 132 (L): N 120.310 120.310 119.921 0.389 RESID 132 (L): HA 3.848 3.848 3.997 -0.149 RESID 132 (L): C 179.854 179.854 178.608 1.246 RESID 132 (L): CA 57.975 57.975 57.997 -0.022 RESID 132 (L): CB 41.902 41.902 41.999 -0.097 RESID 132 (L): H 8.270 8.270 7.513 0.757 RESID 133 (V): N 120.909 120.909 117.679 3.230 RESID 133 (V): HA 4.004 4.004 3.573 0.431 RESID 133 (V): C 178.791 178.791 178.374 0.417 RESID 133 (V): CA 58.026 58.026 66.345 -8.319 RESID 133 (V): CB 32.475 32.475 31.139 1.336 RESID 133 (V): H 8.162 8.162 7.378 0.784 RESID 134 (Q): N 120.073 120.073 119.911 0.162 RESID 134 (Q): HA 3.943 3.943 3.994 -0.051 RESID 134 (Q): C 178.374 178.374 177.872 0.502 RESID 134 (Q): CA 57.164 57.164 58.855 -1.691 RESID 134 (Q): CB 29.632 29.632 28.604 1.028 RESID 134 (Q): H 7.837 7.837 8.730 -0.893 RESID 135 (E): N 118.639 118.639 118.874 -0.235 RESID 135 (E): HA 3.902 3.902 3.972 -0.070 RESID 135 (E): C 177.986 177.986 178.096 -0.110 RESID 135 (E): CA 58.266 58.266 59.040 -0.774 RESID 135 (E): CB 29.593 29.593 29.769 -0.176 RESID 135 (E): H 7.989 7.989 7.868 0.121 RESID 136 (Q): N 118.352 118.352 116.419 1.933 RESID 136 (Q): HA 3.994 3.994 4.068 -0.074 RESID 136 (Q): C 176.807 176.807 176.934 -0.127 RESID 136 (Q): CA 56.762 56.762 57.842 -1.080 RESID 136 (Q): CB 28.835 28.835 28.855 -0.020 RESID 136 (Q): H 7.845 7.845 7.637 0.208 RESID 137 (T): N 113.953 113.953 111.180 2.773 RESID 137 (T): HA 4.163 4.163 3.846 0.317 RESID 137 (T): C 174.267 174.267 173.540 0.727 RESID 137 (T): CA 64.611 64.611 63.767 0.844 RESID 137 (T): CB 69.280 69.280 67.448 1.832 RESID 137 (T): H 7.847 7.847 7.640 0.207 RESID 138 (K): N 122.289 122.289 121.271 1.018 RESID 138 (K): C 176.119 176.119 175.238 0.881 RESID 138 (K): CA 56.329 56.329 56.825 -0.497 RESID 138 (K): CB 32.891 32.891 33.194 -0.303 RESID 138 (K): H 7.607 7.607 8.056 -0.449 N HA C CA CB H RESID 3 (K): 1.430 -0.294 -0.607 -0.374 1.475 0.050 RESID 4 (N): -1.844 ----- 0.199 -0.841 1.916 0.095 RESID 6 (P): ----- -0.070 0.492 -0.705 0.467 ----- RESID 7 (D): -5.304 -0.335 0.695 1.099 0.213 -0.360 RESID 8 (D): 3.644 0.184 0.108 -0.576 1.762 -0.205 RESID 9 (T): 3.788 0.068 -0.105 -1.280 0.575 -0.258 RESID 10 (G): 3.998 ----- -1.316 -0.419 ----- 0.436 RESID 11 (P): ----- -0.310 0.919 0.035 -0.406 ----- RESID 12 (V): -0.043 -0.431 -1.612 0.054 0.473 -0.331 RESID 13 (H): -1.887 0.245 -1.506 -3.114 1.439 -1.033 RESID 14 (V): 10.894 -0.696 -0.644 0.021 -0.142 -0.319 RESID 15 (P): ----- -0.436 -0.396 -0.611 1.372 ----- RESID 16 (L): 0.663 -0.155 3.796 1.533 -0.335 0.109 RESID 17 (G): 9.173 ----- -1.124 0.684 ----- 1.552 RESID 18 (H): 1.551 0.638 -0.437 -0.100 0.637 1.171 RESID 19 (I): -4.102 -0.022 -0.226 0.001 0.295 0.131 RESID 20 (V): -0.777 -0.210 -0.547 0.516 -0.895 -0.683 RESID 21 (A): 3.369 -0.384 -0.172 -0.219 1.539 0.118 RESID 22 (N): -1.111 -0.295 -0.849 1.703 -0.282 0.043 RESID 23 (E): 0.635 -0.080 -0.383 -0.374 0.729 -0.834 RESID 24 (K): 1.733 -0.311 -1.705 -0.161 -1.771 0.327 RESID 25 (W): -2.601 -0.359 0.770 -0.987 -0.251 -0.204 RESID 26 (R): 7.375 -0.685 0.892 1.537 -0.630 0.366 RESID 27 (G): 9.442 ----- 0.075 0.581 ----- 1.394 RESID 28 (S): 1.683 -0.026 0.255 1.552 1.315 0.821 RESID 29 (Q): -0.754 -0.058 1.509 1.817 -0.725 0.248 RESID 30 (L): -1.038 -0.451 -1.196 0.945 1.252 0.710 RESID 31 (A): -0.944 -0.204 0.138 0.135 0.579 -0.379 RESID 32 (Q): 2.450 -0.275 0.765 0.668 0.257 0.187 RESID 33 (E): -1.398 -0.300 -0.004 -0.517 -0.344 0.002 RESID 34 (M): -2.380 -0.055 -0.972 -1.070 1.855 -0.138 RESID 35 (Q): 2.114 -0.250 -1.717 0.916 0.295 -0.170 RESID 36 (G): 2.777 ----- -0.524 -0.440 ----- -0.441 RESID 37 (K): 1.375 -0.225 -0.933 0.945 0.168 0.164 RESID 38 (I): -3.130 -0.136 -1.105 0.114 0.772 0.031 RESID 39 (K): -1.766 -0.277 0.055 -0.352 -0.714 -1.461 RESID 40 (L): 0.039 -0.470 0.960 0.827 -1.058 -0.196 RESID 41 (I): -1.723 -0.152 -0.231 0.123 0.767 -0.788 RESID 42 (F): -2.290 0.332 0.230 0.293 2.133 -0.151 RESID 43 (E): -3.053 -0.049 0.397 0.134 -0.728 -0.699 RESID 44 (D): 0.366 0.035 1.095 -0.479 1.847 -0.082 RESID 45 (G): -4.814 ----- 0.633 1.165 ----- 0.268 RESID 46 (L): -3.345 -0.050 0.163 -1.329 1.796 -0.745 RESID 47 (T): 2.584 -0.161 ----- 4.328 ----- 0.661 RESID 48 (P): ----- -0.193 ----- -0.671 -1.167 ----- RESID 49 (D): -1.643 -0.107 -1.954 2.290 2.301 -0.091 RESID 50 (F): -6.802 -0.239 0.042 -0.694 -0.141 -0.418 RESID 51 (Y): 2.282 -0.136 -0.669 0.971 -0.225 1.470 RESID 52 (L): -5.579 -0.225 -1.125 -0.713 -0.177 -0.105 RESID 53 (S): 0.267 -0.317 -0.505 -0.317 0.412 0.804 RESID 54 (N): -5.616 -0.529 0.172 1.619 0.702 -0.304 RESID 55 (R): -1.573 0.071 1.361 -1.482 0.361 -0.780 RESID 56 (C): 1.324 -0.367 -0.630 0.598 -1.838 -0.298 RESID 57 (C): -0.011 0.782 -11.362 -1.328 2.252 0.848 RESID 58 (I): -3.274 0.234 1.640 -1.646 -0.507 0.992 RESID 59 (L): 3.327 -0.270 -2.431 0.658 -3.571 0.599 RESID 60 (Y): 4.367 0.702 0.552 -1.824 2.648 1.224 RESID 61 (V): 5.303 0.094 0.256 1.277 -2.719 0.657 RESID 62 (T): 0.036 -0.477 -0.254 1.361 1.312 0.486 RESID 63 (E): -6.749 -0.018 -0.521 -0.117 0.873 0.514 RESID 64 (A): -1.281 -0.029 0.638 0.061 -0.438 0.309 RESID 65 (D): 2.013 -0.509 0.130 0.908 0.057 -0.599 RESID 66 (L): -3.188 -0.284 0.446 -0.988 -0.232 -0.517 RESID 67 (V): -0.648 -0.501 0.907 -0.952 -0.034 -0.117 RESID 68 (A): -0.533 -0.528 0.108 1.053 -1.176 0.124 RESID 69 (G): -2.946 ----- -0.783 -1.339 ----- -1.488 RESID 70 (N): 1.271 0.149 0.994 -2.287 -1.111 0.183 RESID 71 (G): 5.633 ----- 0.677 1.348 ----- 0.167 RESID 72 (Y): -2.674 -0.054 -0.550 -1.471 -0.973 -0.222 RESID 73 (R): 0.700 -0.767 -0.455 0.544 -0.470 -1.752 RESID 74 (K): -1.020 -0.341 0.161 0.481 0.054 -0.526 RESID 75 (R): -2.851 -0.256 -1.389 1.101 1.671 0.185 RESID 76 (L): -0.614 -0.336 -0.023 2.009 -0.291 -0.955 RESID 77 (V): -0.491 -0.461 -0.316 1.530 0.607 0.543 RESID 78 (R): -2.022 -0.059 0.761 -0.240 0.081 -0.143 RESID 79 (V): 1.247 -0.262 0.469 1.080 -0.281 -0.062 RESID 80 (R): 4.489 -0.240 -1.026 0.754 -0.737 -0.008 RESID 81 (N): -1.999 0.018 -0.862 -1.105 -0.255 -0.292 RESID 82 (S): 0.169 0.065 0.248 -1.267 0.569 -0.203 RESID 83 (N): 2.217 -0.349 0.347 1.290 -0.635 -0.374 RESID 84 (N): -0.700 -0.450 0.013 0.443 -0.107 0.128 RESID 85 (L): -3.722 -0.107 -0.984 -0.535 1.703 -0.874 RESID 86 (K): 0.913 -0.080 -0.745 -1.116 0.811 -0.383 RESID 87 (G): -0.094 ----- -1.344 1.105 ----- 0.886 RESID 88 (I): 0.532 -0.267 -0.852 -1.015 0.747 -0.065 RESID 89 (V): 1.683 0.300 -1.006 0.090 0.668 -0.232 RESID 90 (V): 0.739 0.428 -1.158 -1.397 0.501 -0.037 RESID 91 (V): -2.650 0.527 -1.096 -2.043 0.285 -0.120 RESID 92 (E): 1.855 -0.357 -1.389 1.465 -2.220 -0.783 RESID 93 (K): 6.629 -0.056 -2.775 -1.303 1.003 0.266 RESID 94 (T): 1.315 0.093 0.547 -4.303 1.985 -0.420 RESID 95 (R): 0.019 -0.696 1.111 2.438 -1.651 0.680 RESID 96 (M): -4.755 -0.089 0.091 0.251 0.686 -1.502 RESID 97 (S): -4.102 0.521 0.760 -3.110 3.354 -0.162 RESID 98 (E): 3.316 -0.511 0.580 1.236 -0.026 -0.503 RESID 99 (Q): 0.642 -0.218 -1.564 -0.443 -1.750 0.567 RESID 100 (Y): 0.777 -0.148 -0.075 0.592 -0.372 -0.931 RESID 101 (F): -0.857 -0.422 -0.760 1.825 0.545 -1.234 RESID 102 (P): ----- 0.163 1.332 1.314 -0.173 ----- RESID 103 (A): -0.223 0.125 1.013 -0.248 0.763 0.053 RESID 104 (L): 1.213 0.231 1.119 0.366 -0.582 -0.094 RESID 105 (Q): 4.756 -0.295 -1.670 0.901 -0.166 0.864 RESID 106 (K): 1.506 -0.240 -1.226 0.796 0.139 -0.389 RESID 107 (F): -1.694 0.023 -1.596 -1.181 1.719 -0.651 RESID 108 (T): -2.775 -0.848 -2.097 1.751 1.077 -0.239 RESID 109 (V): -4.729 -0.011 -0.326 -0.375 0.629 0.026 RESID 110 (L): -1.740 0.240 0.527 -0.663 -1.068 -0.720 RESID 111 (D): 0.387 -0.178 1.161 0.530 -2.524 -0.485 RESID 112 (L): -2.190 -0.494 0.319 0.979 -1.626 -0.512 RESID 113 (G): 0.272 ----- 0.013 0.659 ----- -1.458 RESID 114 (M): 3.073 0.027 -1.184 0.139 3.125 0.718 RESID 115 (V): 0.362 -0.570 -1.485 1.157 0.345 -0.748 RESID 116 (L): 3.910 -0.302 -0.473 0.192 1.143 -0.546 RESID 117 (L): 4.238 -0.022 -1.079 -0.798 -1.228 0.678 RESID 118 (P): ----- 0.099 1.173 -1.144 0.127 ----- RESID 119 (V): -3.680 0.188 -0.603 -0.893 4.076 0.004 RESID 120 (A): -0.333 -0.017 1.346 0.014 0.634 0.037 RESID 121 (S): -6.784 -0.351 -0.749 0.429 1.154 -0.658 RESID 122 (Q): -0.092 -0.175 0.035 0.670 0.394 0.179 RESID 123 (M): 1.051 -0.146 1.228 0.025 -0.805 0.089 RESID 124 (E): 2.016 -0.099 0.499 0.226 0.654 -0.391 RESID 125 (A): -1.227 -0.244 -1.984 -1.201 0.897 0.428 RESID 126 (S): -0.626 -0.566 -1.699 0.212 7.267 -0.918 RESID 127 (C): -1.322 -0.528 0.481 2.240 0.307 -1.185 RESID 128 (L): 0.035 -0.058 -0.723 0.113 -0.229 -1.040 RESID 129 (V): -0.137 -0.536 -0.990 0.448 -0.535 -0.437 RESID 130 (I): -0.932 -0.260 0.064 -0.840 -0.579 0.118 RESID 131 (Q): 1.756 -0.117 0.327 0.222 -0.225 -0.234 RESID 132 (L): 0.389 -0.149 1.246 -0.022 -0.097 0.757 RESID 133 (V): 3.230 0.431 0.417 -8.319 1.336 0.784 RESID 134 (Q): 0.162 -0.051 0.502 -1.691 1.028 -0.893 RESID 135 (E): -0.235 -0.070 -0.110 -0.774 -0.176 0.121 RESID 136 (Q): 1.933 -0.074 -0.127 -1.080 -0.020 0.208 RESID 137 (T): 2.773 0.317 0.727 0.844 1.832 0.207 RESID 138 (K): 1.018 ----- 0.881 -0.497 -0.303 -0.449 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 130 Average Difference: -0.154 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 143 Average Difference: 0.140 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 134 Average Difference: 0.250 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 136 Average Difference: 0.009 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 126 Average Difference: -0.299 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 130 Average Difference: 0.095 +/- 0.632 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 124.413 -1.335 RESID 2 (E): HA 4.160 4.160 4.337 -0.177 RESID 2 (E): C 175.765 175.765 175.706 0.059 RESID 2 (E): CA 56.353 56.353 56.698 -0.345 RESID 2 (E): CB 30.041 30.041 28.944 1.097 RESID 2 (E): H 8.313 8.313 8.582 -0.269 RESID 3 (K): N 124.091 124.091 122.567 1.524 RESID 3 (K): HA 4.013 4.013 4.463 -0.450 RESID 3 (K): C 174.713 174.713 175.309 -0.596 RESID 3 (K): CA 56.240 56.240 56.143 0.097 RESID 3 (K): CB 33.400 33.400 32.504 0.896 RESID 3 (K): H 8.243 8.243 8.032 0.211 RESID 4 (N): N 121.184 121.184 117.138 4.046 RESID 4 (N): C 172.940 172.940 173.447 -0.507 RESID 4 (N): CA 50.404 50.404 53.143 -2.739 RESID 4 (N): CB 41.212 41.212 37.357 3.855 RESID 4 (N): H 8.086 8.086 8.371 -0.285 RESID 6 (P): HA 4.222 4.222 4.281 -0.059 RESID 6 (P): C 176.390 176.390 176.631 -0.241 RESID 6 (P): CA 63.267 63.267 63.179 0.088 RESID 6 (P): CB 32.008 32.008 32.189 -0.181 RESID 7 (D): N 120.412 120.412 122.380 -1.968 RESID 7 (D): HA 4.402 4.402 4.457 -0.055 RESID 7 (D): C 175.911 175.911 175.131 0.780 RESID 7 (D): CA 54.248 54.248 54.533 -0.285 RESID 7 (D): CB 41.210 41.210 39.347 1.863 RESID 7 (D): H 8.175 8.175 8.544 -0.369 RESID 8 (D): N 121.448 121.448 118.129 3.319 RESID 8 (D): HA 4.554 4.554 4.407 0.147 RESID 8 (D): C 176.334 176.334 176.164 0.170 RESID 8 (D): CA 54.240 54.240 54.713 -0.473 RESID 8 (D): CB 41.354 41.354 38.808 2.546 RESID 8 (D): H 8.080 8.080 8.085 -0.005 RESID 9 (T): N 114.376 114.376 113.731 0.645 RESID 9 (T): HA 4.170 4.170 4.202 -0.032 RESID 9 (T): C 174.565 174.565 174.647 -0.082 RESID 9 (T): CA 62.018 62.018 62.322 -0.304 RESID 9 (T): CB 69.655 69.655 69.008 0.647 RESID 9 (T): H 7.982 7.982 8.041 -0.059 RESID 10 (G): N 111.726 111.726 109.827 1.899 RESID 10 (G): C 171.287 171.287 172.710 -1.423 RESID 10 (G): CA 44.627 44.627 44.525 0.102 RESID 10 (G): H 8.051 8.051 7.752 0.299 RESID 11 (P): HA 4.298 4.298 4.263 0.035 RESID 11 (P): C 176.417 176.417 176.378 0.039 RESID 11 (P): CA 63.173 63.173 62.685 0.488 RESID 11 (P): CB 32.419 32.419 32.633 -0.214 RESID 12 (V): N 120.990 120.990 124.306 -3.316 RESID 12 (V): HA 3.757 3.757 3.981 -0.224 RESID 12 (V): C 174.604 174.604 175.148 -0.544 RESID 12 (V): CA 61.747 61.747 63.768 -2.021 RESID 12 (V): CB 33.506 33.506 31.889 1.617 RESID 12 (V): H 7.667 7.667 8.333 -0.666 RESID 13 (H): N 123.020 123.020 127.160 -4.140 RESID 13 (H): HA 4.387 4.387 4.903 -0.516 RESID 13 (H): C 173.601 173.601 173.529 0.072 RESID 13 (H): CA 55.731 55.731 54.797 0.933 RESID 13 (H): CB 30.039 30.039 30.271 -0.232 RESID 13 (H): H 8.088 8.088 8.356 -0.268 RESID 14 (V): N 126.633 126.633 122.232 4.401 RESID 14 (V): HA 3.941 3.941 4.413 -0.472 RESID 14 (V): C 173.591 173.591 174.387 -0.796 RESID 14 (V): CA 59.095 59.095 59.409 -0.314 RESID 14 (V): CB 32.976 32.976 32.188 0.788 RESID 14 (V): H 8.128 8.128 8.233 -0.105 RESID 15 (P): HA 4.042 4.042 4.485 -0.443 RESID 15 (P): C 175.581 175.581 176.124 -0.543 RESID 15 (P): CA 62.314 62.314 62.746 -0.432 RESID 15 (P): CB 31.352 31.352 32.629 -1.277 RESID 16 (L): N 122.170 122.170 118.126 4.044 RESID 16 (L): HA 4.073 4.073 4.615 -0.542 RESID 16 (L): C 180.683 180.683 177.001 3.682 RESID 16 (L): CA 56.442 56.442 54.862 1.580 RESID 16 (L): CB 41.855 41.855 42.706 -0.852 RESID 16 (L): H 8.070 8.070 8.122 -0.052 RESID 17 (G): N 114.931 114.931 109.217 5.714 RESID 17 (G): C 173.075 173.075 173.279 -0.204 RESID 17 (G): CA 45.757 45.757 45.565 0.192 RESID 17 (G): H 9.325 9.325 8.069 1.256 RESID 18 (H): N 117.638 117.638 121.127 -3.489 RESID 18 (H): HA 5.386 5.386 5.176 0.210 RESID 18 (H): C 173.186 173.186 173.089 0.097 RESID 18 (H): CA 54.007 54.007 54.142 -0.135 RESID 18 (H): CB 31.691 31.691 32.010 -0.319 RESID 18 (H): H 7.803 7.803 7.313 0.490 RESID 19 (I): N 114.669 114.669 117.930 -3.261 RESID 19 (I): HA 4.372 4.372 4.845 -0.473 RESID 19 (I): C 174.449 174.449 174.713 -0.264 RESID 19 (I): CA 60.368 60.368 59.856 0.512 RESID 19 (I): CB 42.044 42.044 41.274 0.770 RESID 19 (I): H 8.059 8.059 7.938 0.121 RESID 20 (V): N 124.211 124.211 120.620 3.591 RESID 20 (V): HA 4.730 4.730 4.663 0.067 RESID 20 (V): C 174.104 174.104 174.741 -0.637 RESID 20 (V): CA 61.322 61.322 60.883 0.439 RESID 20 (V): CB 33.255 33.255 34.198 -0.943 RESID 20 (V): H 7.525 7.525 8.378 -0.853 RESID 21 (A): N 131.125 131.125 126.640 4.485 RESID 21 (A): HA 5.095 5.095 4.738 0.357 RESID 21 (A): C 175.389 175.389 175.324 0.065 RESID 21 (A): CA 49.175 49.175 49.340 -0.165 RESID 21 (A): CB 24.297 24.297 22.634 1.663 RESID 21 (A): H 9.395 9.395 8.569 0.826 RESID 22 (N): N 120.999 120.999 119.346 1.653 RESID 22 (N): HA 4.805 4.805 5.307 -0.502 RESID 22 (N): C 176.336 176.336 176.702 -0.366 RESID 22 (N): CA 54.289 54.289 52.219 2.070 RESID 22 (N): CB 39.822 39.822 40.666 -0.844 RESID 22 (N): H 8.345 8.345 8.475 -0.130 RESID 23 (E): N 128.726 128.726 127.739 0.987 RESID 23 (E): HA 3.927 3.927 4.052 -0.125 RESID 23 (E): C 176.348 176.348 177.226 -0.878 RESID 23 (E): CA 59.171 59.171 59.120 0.051 RESID 23 (E): CB 30.365 30.365 29.846 0.519 RESID 23 (E): H 7.951 7.951 8.400 -0.449 RESID 24 (K): N 119.166 119.166 118.998 0.168 RESID 24 (K): HA 3.895 3.895 4.195 -0.300 RESID 24 (K): C 176.782 176.782 177.745 -0.963 RESID 24 (K): CA 58.379 58.379 58.482 -0.103 RESID 24 (K): CB 30.846 30.846 32.349 -1.503 RESID 24 (K): H 8.583 8.583 8.780 -0.197 RESID 25 (W): N 118.053 118.053 120.910 -2.857 RESID 25 (W): HA 4.326 4.326 4.410 -0.084 RESID 25 (W): C 177.280 177.280 176.635 0.645 RESID 25 (W): CA 56.722 56.722 57.829 -1.107 RESID 25 (W): CB 29.506 29.506 29.467 0.039 RESID 25 (W): H 8.169 8.169 8.290 -0.121 RESID 26 (R): N 127.838 127.838 119.984 7.854 RESID 26 (R): HA 3.302 3.302 3.912 -0.610 RESID 26 (R): C 177.506 177.506 175.934 1.572 RESID 26 (R): CA 59.147 59.147 56.922 2.225 RESID 26 (R): CB 29.305 29.305 28.518 0.787 RESID 26 (R): H 7.879 7.879 8.045 -0.166 RESID 27 (G): N 116.455 116.455 104.485 11.970 RESID 27 (G): C 174.037 174.037 174.270 -0.233 RESID 27 (G): CA 45.513 45.513 45.312 0.201 RESID 27 (G): H 8.968 8.968 8.339 0.629 RESID 28 (S): N 115.316 115.316 114.429 0.887 RESID 28 (S): HA 4.357 4.357 3.687 0.670 RESID 28 (S): C 174.705 174.705 175.414 -0.709 RESID 28 (S): CA 58.055 58.055 59.594 -1.539 RESID 28 (S): CB 65.852 65.852 63.299 2.553 RESID 28 (S): H 7.718 7.718 7.288 0.430 RESID 29 (Q): N 124.252 124.252 120.950 3.302 RESID 29 (Q): HA 3.940 3.940 3.900 0.040 RESID 29 (Q): C 178.221 178.221 177.947 0.274 RESID 29 (Q): CA 59.678 59.678 58.731 0.947 RESID 29 (Q): CB 27.932 27.932 28.452 -0.520 RESID 29 (Q): H 8.987 8.987 8.739 0.248 RESID 30 (L): N 119.516 119.516 121.102 -1.586 RESID 30 (L): HA 3.649 3.649 4.203 -0.554 RESID 30 (L): C 177.674 177.674 178.414 -0.740 RESID 30 (L): CA 59.240 59.240 57.825 1.415 RESID 30 (L): CB 42.377 42.377 41.038 1.339 RESID 30 (L): H 8.469 8.469 7.548 0.921 RESID 31 (A): N 118.887 118.887 119.113 -0.226 RESID 31 (A): HA 3.787 3.787 4.399 -0.612 RESID 31 (A): C 179.914 179.914 179.300 0.614 RESID 31 (A): CA 55.346 55.346 54.485 0.861 RESID 31 (A): CB 18.725 18.725 18.643 0.082 RESID 31 (A): H 7.965 7.965 8.311 -0.346 RESID 32 (Q): N 119.187 119.187 117.568 1.619 RESID 32 (Q): HA 3.874 3.874 4.393 -0.519 RESID 32 (Q): C 179.160 179.160 178.847 0.313 RESID 32 (Q): CA 59.072 59.072 58.314 0.758 RESID 32 (Q): CB 28.676 28.676 29.191 -0.515 RESID 32 (Q): H 8.292 8.292 8.102 0.190 RESID 33 (E): N 117.845 117.845 121.464 -3.619 RESID 33 (E): HA 3.932 3.932 4.081 -0.149 RESID 33 (E): C 178.487 178.487 178.876 -0.389 RESID 33 (E): CA 57.948 57.948 59.216 -1.268 RESID 33 (E): CB 29.221 29.221 29.573 -0.352 RESID 33 (E): H 8.157 8.157 8.219 -0.062 RESID 34 (M): N 116.546 116.546 118.510 -1.964 RESID 34 (M): HA 3.911 3.911 3.989 -0.078 RESID 34 (M): C 176.992 176.992 177.553 -0.561 RESID 34 (M): CA 58.485 58.485 59.685 -1.200 RESID 34 (M): CB 34.045 34.045 32.397 1.648 RESID 34 (M): H 7.452 7.452 8.011 -0.559 RESID 35 (Q): N 118.259 118.259 117.500 0.759 RESID 35 (Q): HA 4.219 4.219 4.536 -0.317 RESID 35 (Q): C 176.544 176.544 178.249 -1.705 RESID 35 (Q): CA 58.039 58.039 57.443 0.596 RESID 35 (Q): CB 28.381 28.381 28.537 -0.156 RESID 35 (Q): H 7.605 7.605 7.640 -0.035 RESID 36 (G): N 110.354 110.354 106.303 4.051 RESID 36 (G): C 174.291 174.291 174.473 -0.182 RESID 36 (G): CA 45.517 45.517 45.632 -0.115 RESID 36 (G): H 8.178 8.178 8.685 -0.507 RESID 37 (K): N 119.406 119.406 118.196 1.210 RESID 37 (K): HA 4.254 4.254 4.528 -0.274 RESID 37 (K): C 175.387 175.387 175.911 -0.524 RESID 37 (K): CA 57.173 57.173 56.420 0.753 RESID 37 (K): CB 35.261 35.261 35.749 -0.488 RESID 37 (K): H 7.837 7.837 7.765 0.072 RESID 38 (I): N 118.201 118.201 120.471 -2.270 RESID 38 (I): HA 4.138 4.138 4.295 -0.157 RESID 38 (I): C 172.937 172.937 173.539 -0.602 RESID 38 (I): CA 59.055 59.055 58.859 0.195 RESID 38 (I): CB 41.631 41.631 42.092 -0.461 RESID 38 (I): H 7.821 7.821 8.370 -0.549 RESID 39 (K): N 122.826 122.826 122.424 0.402 RESID 39 (K): HA 4.187 4.187 4.600 -0.413 RESID 39 (K): C 174.751 174.751 174.439 0.312 RESID 39 (K): CA 55.865 55.865 56.009 -0.144 RESID 39 (K): CB 33.007 33.007 33.497 -0.490 RESID 39 (K): H 7.126 7.126 8.665 -1.539 RESID 40 (L): N 124.298 124.298 126.278 -1.980 RESID 40 (L): HA 4.667 4.667 4.839 -0.172 RESID 40 (L): C 176.473 176.473 175.537 0.936 RESID 40 (L): CA 54.607 54.607 53.064 1.543 RESID 40 (L): CB 44.102 44.102 44.001 0.101 RESID 40 (L): H 8.102 8.102 8.449 -0.347 RESID 41 (I): N 124.128 124.128 124.211 -0.083 RESID 41 (I): HA 4.092 4.092 4.129 -0.037 RESID 41 (I): C 174.360 174.360 174.053 0.307 RESID 41 (I): CA 60.208 60.208 59.804 0.404 RESID 41 (I): CB 40.867 40.867 41.009 -0.142 RESID 41 (I): H 8.208 8.208 8.081 0.127 RESID 42 (F): N 125.226 125.226 122.388 2.838 RESID 42 (F): HA 5.501 5.501 5.287 0.214 RESID 42 (F): C 176.313 176.313 175.507 0.806 RESID 42 (F): CA 57.720 57.720 56.343 1.377 RESID 42 (F): CB 41.630 41.630 40.894 0.736 RESID 42 (F): H 8.636 8.636 8.586 0.050 RESID 43 (E): N 121.397 121.397 124.822 -3.425 RESID 43 (E): HA 4.643 4.643 4.759 -0.116 RESID 43 (E): C 175.211 175.211 175.032 0.179 RESID 43 (E): CA 55.131 55.131 54.837 0.294 RESID 43 (E): CB 33.367 33.367 33.684 -0.317 RESID 43 (E): H 8.589 8.589 9.275 -0.686 RESID 44 (D): N 124.759 124.759 123.097 1.662 RESID 44 (D): HA 4.708 4.708 4.597 0.111 RESID 44 (D): C 177.308 177.308 177.187 0.121 RESID 44 (D): CA 53.737 53.737 53.795 -0.058 RESID 44 (D): CB 42.365 42.365 41.300 1.065 RESID 44 (D): H 8.729 8.729 8.653 0.076 RESID 45 (G): N 108.414 108.414 109.307 -0.893 RESID 45 (G): C 174.426 174.426 174.164 0.262 RESID 45 (G): CA 46.367 46.367 44.961 1.406 RESID 45 (G): H 8.564 8.564 8.666 -0.102 RESID 46 (L): N 119.025 119.025 119.777 -0.752 RESID 46 (L): HA 4.356 4.356 4.385 -0.029 RESID 46 (L): C 177.414 177.414 176.882 0.532 RESID 46 (L): CA 54.189 54.189 54.646 -0.457 RESID 46 (L): CB 43.853 43.853 42.822 1.031 RESID 46 (L): H 7.130 7.130 7.600 -0.470 RESID 47 (T): N 117.926 117.926 114.409 3.517 RESID 47 (T): HA 4.326 4.326 4.471 -0.145 RESID 47 (T): CA 67.458 67.458 62.699 4.759 RESID 47 (T): H 9.042 9.042 8.327 0.715 RESID 48 (P): HA 4.163 4.163 4.263 -0.100 RESID 48 (P): CA 62.301 62.301 62.940 -0.639 RESID 48 (P): CB 31.524 31.524 32.299 -0.775 RESID 49 (D): N 116.671 116.671 118.006 -1.335 RESID 49 (D): HA 4.336 4.336 4.813 -0.477 RESID 49 (D): C 174.082 174.082 175.593 -1.511 RESID 49 (D): CA 58.985 58.985 55.798 3.187 RESID 49 (D): CB 43.773 43.773 43.032 0.741 RESID 49 (D): H 7.731 7.731 8.051 -0.320 RESID 50 (F): N 109.227 109.227 117.675 -8.448 RESID 50 (F): HA 5.488 5.488 5.316 0.172 RESID 50 (F): C 175.293 175.293 173.707 1.586 RESID 50 (F): CA 55.516 55.516 57.132 -1.616 RESID 50 (F): CB 43.280 43.280 43.102 0.178 RESID 50 (F): H 7.324 7.324 7.995 -0.671 RESID 51 (Y): N 122.688 122.688 124.249 -1.561 RESID 51 (Y): HA 4.717 4.717 4.914 -0.197 RESID 51 (Y): C 174.427 174.427 175.054 -0.627 RESID 51 (Y): CA 59.097 59.097 56.931 2.166 RESID 51 (Y): CB 39.893 39.893 39.517 0.376 RESID 51 (Y): H 9.944 9.944 9.028 0.916 RESID 52 (L): N 121.948 121.948 128.853 -6.905 RESID 52 (L): HA 4.231 4.231 4.377 -0.146 RESID 52 (L): C 175.771 175.771 176.838 -1.067 RESID 52 (L): CA 55.320 55.320 57.067 -1.747 RESID 52 (L): CB 42.874 42.874 42.985 -0.111 RESID 52 (L): H 8.225 8.225 8.424 -0.199 RESID 53 (S): N 111.729 111.729 110.750 0.979 RESID 53 (S): HA 4.267 4.267 4.564 -0.297 RESID 53 (S): C 173.134 173.134 172.467 0.667 RESID 53 (S): CA 56.843 56.843 57.631 -0.788 RESID 53 (S): CB 64.642 64.642 65.730 -1.088 RESID 53 (S): H 8.487 8.487 7.844 0.643 RESID 54 (N): N 116.204 116.204 122.294 -6.090 RESID 54 (N): HA 4.388 4.388 4.280 0.108 RESID 54 (N): C 175.095 175.095 174.707 0.388 RESID 54 (N): CA 55.905 55.905 54.599 1.306 RESID 54 (N): CB 37.761 37.761 37.949 -0.188 RESID 54 (N): H 8.682 8.682 8.661 0.021 RESID 55 (R): N 112.605 112.605 118.922 -6.317 RESID 55 (R): HA 4.607 4.607 4.381 0.226 RESID 55 (R): C 175.506 175.506 173.886 1.620 RESID 55 (R): CA 55.586 55.586 57.123 -1.538 RESID 55 (R): CB 31.688 31.688 32.195 -0.507 RESID 55 (R): H 7.783 7.783 9.204 -1.421 RESID 56 (C): N 122.261 122.261 119.562 2.699 RESID 56 (C): HA 5.194 5.194 4.905 0.289 RESID 56 (C): C 172.619 172.619 173.430 -0.811 RESID 56 (C): CA 58.099 58.099 58.648 -0.549 RESID 56 (C): CB 28.338 28.338 30.922 -2.584 RESID 56 (C): H 7.379 7.379 8.768 -1.389 RESID 57 (C): N 124.705 124.705 120.795 3.910 RESID 57 (C): HA 5.380 5.380 5.134 0.246 RESID 57 (C): C 160.640 160.640 172.857 -12.217 RESID 57 (C): CA 54.521 54.521 55.647 -1.126 RESID 57 (C): CB 32.506 32.506 31.216 1.290 RESID 57 (C): H 8.980 8.980 8.753 0.227 RESID 58 (I): N 118.279 118.279 118.624 -0.345 RESID 58 (I): HA 5.181 5.181 4.686 0.495 RESID 58 (I): C 175.707 175.707 174.100 1.607 RESID 58 (I): CA 58.535 58.535 60.370 -1.835 RESID 58 (I): CB 41.538 41.538 41.870 -0.332 RESID 58 (I): H 8.960 8.960 8.887 0.073 RESID 59 (L): N 130.422 130.422 127.738 2.684 RESID 59 (L): HA 4.716 4.716 4.797 -0.081 RESID 59 (L): C 172.275 172.275 174.300 -2.025 RESID 59 (L): CA 53.756 53.756 53.466 0.290 RESID 59 (L): CB 42.530 42.530 46.142 -3.612 RESID 59 (L): H 9.078 9.078 8.306 0.772 RESID 60 (Y): N 129.820 129.820 126.849 2.971 RESID 60 (Y): HA 5.110 5.110 4.636 0.474 RESID 60 (Y): C 174.911 174.911 174.438 0.473 RESID 60 (Y): CA 56.689 56.689 57.704 -1.015 RESID 60 (Y): CB 41.643 41.643 39.591 2.052 RESID 60 (Y): H 10.120 10.120 8.663 1.457 RESID 61 (V): N 132.504 132.504 127.529 4.975 RESID 61 (V): HA 4.232 4.232 4.203 0.029 RESID 61 (V): C 174.433 174.433 174.224 0.209 RESID 61 (V): CA 61.641 61.641 60.531 1.110 RESID 61 (V): CB 33.305 33.305 35.032 -1.727 RESID 61 (V): H 8.903 8.903 8.084 0.819 RESID 62 (T): N 116.863 116.863 115.581 1.282 RESID 62 (T): HA 4.024 4.024 4.564 -0.540 RESID 62 (T): C 175.118 175.118 175.143 -0.025 RESID 62 (T): CA 60.650 60.650 59.780 0.870 RESID 62 (T): CB 72.134 72.134 71.702 0.432 RESID 62 (T): H 8.559 8.559 8.149 0.410 RESID 63 (E): N 120.767 120.767 127.595 -6.828 RESID 63 (E): HA 3.776 3.776 3.786 -0.010 RESID 63 (E): C 177.194 177.194 177.719 -0.525 RESID 63 (E): CA 60.496 60.496 60.409 0.087 RESID 63 (E): CB 30.709 30.709 29.723 0.987 RESID 63 (E): H 9.165 9.165 8.691 0.474 RESID 64 (A): N 119.167 119.167 121.640 -2.473 RESID 64 (A): HA 3.998 3.998 4.036 -0.038 RESID 64 (A): C 180.477 180.477 179.322 1.155 RESID 64 (A): CA 54.912 54.912 55.032 -0.120 RESID 64 (A): CB 17.899 17.899 18.122 -0.223 RESID 64 (A): H 7.919 7.919 7.774 0.145 RESID 65 (D): N 119.995 119.995 118.552 1.443 RESID 65 (D): HA 4.026 4.026 4.406 -0.380 RESID 65 (D): C 177.891 177.891 177.801 0.090 RESID 65 (D): CA 57.412 57.412 56.483 0.929 RESID 65 (D): CB 41.112 41.112 40.722 0.390 RESID 65 (D): H 7.851 7.851 8.288 -0.437 RESID 66 (L): N 118.585 118.585 120.476 -1.891 RESID 66 (L): HA 3.813 3.813 4.009 -0.196 RESID 66 (L): C 178.892 178.892 178.408 0.484 RESID 66 (L): CA 56.943 56.943 57.596 -0.653 RESID 66 (L): CB 41.700 41.700 42.215 -0.515 RESID 66 (L): H 7.210 7.210 7.732 -0.522 RESID 67 (V): N 117.714 117.714 117.666 0.048 RESID 67 (V): HA 3.088 3.088 3.578 -0.490 RESID 67 (V): C 177.430 177.430 176.682 0.748 RESID 67 (V): CA 64.392 64.392 65.141 -0.749 RESID 67 (V): CB 31.974 31.974 31.608 0.366 RESID 67 (V): H 7.774 7.774 7.819 -0.045 RESID 68 (A): N 120.210 120.210 121.100 -0.890 RESID 68 (A): HA 3.992 3.992 4.493 -0.501 RESID 68 (A): C 178.127 178.127 178.097 0.030 RESID 68 (A): CA 53.540 53.540 52.354 1.186 RESID 68 (A): CB 18.849 18.849 20.047 -1.198 RESID 68 (A): H 7.336 7.336 7.864 -0.528 RESID 69 (G): N 106.149 106.149 109.343 -3.194 RESID 69 (G): C 173.298 173.298 174.267 -0.969 RESID 69 (G): CA 45.057 45.057 46.174 -1.117 RESID 69 (G): H 7.143 7.143 8.150 -1.007 RESID 70 (N): N 118.879 118.879 116.961 1.918 RESID 70 (N): HA 4.855 4.855 4.849 0.006 RESID 70 (N): C 177.766 177.766 174.332 3.434 RESID 70 (N): CA 52.611 52.611 53.495 -0.884 RESID 70 (N): CB 38.356 38.356 39.696 -1.340 RESID 70 (N): H 8.316 8.316 8.195 0.121 RESID 71 (G): N 114.725 114.725 107.798 6.927 RESID 71 (G): C 176.515 176.515 174.994 1.521 RESID 71 (G): CA 47.575 47.575 46.384 1.191 RESID 71 (G): H 8.812 8.812 8.015 0.797 RESID 72 (Y): N 118.594 118.594 122.182 -3.588 RESID 72 (Y): HA 4.182 4.182 4.433 -0.251 RESID 72 (Y): C 176.205 176.205 176.533 -0.328 RESID 72 (Y): CA 59.287 59.287 58.614 0.673 RESID 72 (Y): CB 37.305 37.305 38.684 -1.379 RESID 72 (Y): H 8.067 8.067 8.354 -0.287 RESID 73 (R): N 119.967 119.967 120.054 -0.087 RESID 73 (R): HA 3.261 3.261 3.834 -0.573 RESID 73 (R): C 177.612 177.612 177.298 0.314 RESID 73 (R): CA 59.984 59.984 59.579 0.405 RESID 73 (R): CB 29.286 29.286 29.867 -0.581 RESID 73 (R): H 6.715 6.715 8.687 -1.972 RESID 74 (K): N 116.928 116.928 117.759 -0.831 RESID 74 (K): HA 3.728 3.728 3.993 -0.265 RESID 74 (K): C 179.161 179.161 179.087 0.074 RESID 74 (K): CA 59.770 59.770 59.071 0.699 RESID 74 (K): CB 32.037 32.037 32.172 -0.135 RESID 74 (K): H 7.169 7.169 7.714 -0.545 RESID 75 (R): N 117.727 117.727 119.845 -2.118 RESID 75 (R): HA 3.753 3.753 3.952 -0.199 RESID 75 (R): C 177.176 177.176 178.479 -1.303 RESID 75 (R): CA 59.596 59.596 57.672 1.924 RESID 75 (R): CB 31.110 31.110 29.134 1.976 RESID 75 (R): H 7.511 7.511 7.972 -0.461 RESID 76 (L): N 118.105 118.105 119.906 -1.801 RESID 76 (L): HA 3.575 3.575 3.905 -0.330 RESID 76 (L): C 178.325 178.325 179.016 -0.691 RESID 76 (L): CA 59.496 59.496 58.017 1.479 RESID 76 (L): CB 41.124 41.124 41.893 -0.769 RESID 76 (L): H 6.770 6.770 7.263 -0.493 RESID 77 (V): N 117.854 117.854 119.542 -1.688 RESID 77 (V): HA 3.243 3.243 3.521 -0.278 RESID 77 (V): C 177.335 177.335 177.878 -0.543 RESID 77 (V): CA 66.596 66.596 66.384 0.212 RESID 77 (V): CB 31.703 31.703 31.537 0.166 RESID 77 (V): H 7.800 7.800 7.634 0.166 RESID 78 (R): N 118.783 118.783 120.010 -1.227 RESID 78 (R): HA 3.872 3.872 3.968 -0.096 RESID 78 (R): C 179.484 179.484 178.060 1.424 RESID 78 (R): CA 59.337 59.337 58.999 0.338 RESID 78 (R): CB 29.921 29.921 29.597 0.324 RESID 78 (R): H 7.385 7.385 7.569 -0.184 RESID 79 (V): N 118.747 118.747 117.837 0.910 RESID 79 (V): HA 3.434 3.434 3.668 -0.234 RESID 79 (V): C 177.902 177.902 177.379 0.523 RESID 79 (V): CA 66.771 66.771 65.874 0.897 RESID 79 (V): CB 31.327 31.327 31.670 -0.343 RESID 79 (V): H 7.374 7.374 7.466 -0.092 RESID 80 (R): N 122.868 122.868 119.788 3.080 RESID 80 (R): HA 3.960 3.960 4.074 -0.114 RESID 80 (R): C 177.893 177.893 177.839 0.054 RESID 80 (R): CA 58.256 58.256 59.038 -0.783 RESID 80 (R): CB 29.141 29.141 30.216 -1.075 RESID 80 (R): H 8.268 8.268 8.214 0.054 RESID 81 (N): N 115.469 115.469 117.735 -2.266 RESID 81 (N): HA 4.528 4.528 4.446 0.082 RESID 81 (N): C 175.329 175.329 177.058 -1.729 RESID 81 (N): CA 53.553 53.553 56.003 -2.450 RESID 81 (N): CB 38.358 38.358 38.133 0.225 RESID 81 (N): H 7.878 7.878 7.784 0.094 RESID 82 (S): N 117.226 117.226 115.283 1.943 RESID 82 (S): HA 4.350 4.350 4.193 0.157 RESID 82 (S): C 175.243 175.243 174.925 0.318 RESID 82 (S): CA 59.045 59.045 60.942 -1.897 RESID 82 (S): CB 63.929 63.929 63.499 0.430 RESID 82 (S): H 7.528 7.528 7.831 -0.303 RESID 83 (N): N 121.059 121.059 113.974 7.085 RESID 83 (N): HA 4.402 4.402 4.773 -0.371 RESID 83 (N): C 175.260 175.260 172.901 2.359 RESID 83 (N): CA 54.583 54.583 52.672 1.911 RESID 83 (N): CB 38.909 38.909 39.492 -0.583 RESID 83 (N): H 8.348 8.348 7.943 0.405 RESID 84 (N): N 117.070 117.070 118.754 -1.684 RESID 84 (N): HA 4.422 4.422 5.030 -0.608 RESID 84 (N): C 173.609 173.609 174.335 -0.726 RESID 84 (N): CA 53.753 53.753 52.678 1.075 RESID 84 (N): CB 38.551 38.551 38.379 0.172 RESID 84 (N): H 8.466 8.466 8.453 0.013 RESID 85 (L): N 119.048 119.048 119.234 -0.186 RESID 85 (L): HA 4.518 4.518 4.809 -0.291 RESID 85 (L): C 175.397 175.397 177.220 -1.823 RESID 85 (L): CA 54.094 54.094 53.854 0.240 RESID 85 (L): CB 44.902 44.902 42.658 2.244 RESID 85 (L): H 7.453 7.453 7.741 -0.288 RESID 86 (K): N 125.959 125.959 120.640 5.319 RESID 86 (K): HA 4.397 4.397 4.558 -0.161 RESID 86 (K): C 175.209 175.209 176.075 -0.866 RESID 86 (K): CA 54.934 54.934 55.370 -0.436 RESID 86 (K): CB 33.581 33.581 31.510 2.071 RESID 86 (K): H 8.242 8.242 8.296 -0.054 RESID 87 (G): N 113.359 113.359 110.255 3.104 RESID 87 (G): C 171.780 171.780 172.929 -1.149 RESID 87 (G): CA 44.894 44.894 43.688 1.206 RESID 87 (G): H 8.840 8.840 7.901 0.939 RESID 88 (I): N 125.743 125.743 118.901 6.842 RESID 88 (I): HA 4.077 4.077 4.718 -0.641 RESID 88 (I): C 174.254 174.254 175.792 -1.538 RESID 88 (I): CA 60.766 60.766 60.475 0.291 RESID 88 (I): CB 40.483 40.483 40.251 0.232 RESID 88 (I): H 8.411 8.411 8.348 0.063 RESID 89 (V): N 129.556 129.556 128.529 1.027 RESID 89 (V): HA 4.762 4.762 4.309 0.453 RESID 89 (V): C 174.205 174.205 175.481 -1.276 RESID 89 (V): CA 61.224 61.224 62.321 -1.097 RESID 89 (V): CB 31.924 31.924 31.211 0.713 RESID 89 (V): H 8.859 8.859 9.234 -0.375 RESID 90 (V): N 130.678 130.678 129.618 1.060 RESID 90 (V): HA 4.804 4.804 4.665 0.139 RESID 90 (V): C 173.650 173.650 175.114 -1.464 RESID 90 (V): CA 60.478 60.478 61.588 -1.110 RESID 90 (V): CB 33.666 33.666 33.539 0.127 RESID 90 (V): H 8.747 8.747 9.023 -0.276 RESID 91 (V): N 122.793 122.793 125.003 -2.210 RESID 91 (V): HA 5.019 5.019 4.327 0.692 RESID 91 (V): C 173.241 173.241 174.003 -0.762 RESID 91 (V): CA 56.898 56.898 60.112 -3.214 RESID 91 (V): CB 35.349 35.349 36.203 -0.855 RESID 91 (V): H 7.758 7.758 7.900 -0.142 RESID 92 (E): N 125.925 125.925 124.901 1.024 RESID 92 (E): HA 4.208 4.208 4.498 -0.290 RESID 92 (E): C 173.665 173.665 175.144 -1.479 RESID 92 (E): CA 55.740 55.740 54.429 1.311 RESID 92 (E): CB 29.433 29.433 32.104 -2.671 RESID 92 (E): H 7.501 7.501 8.034 -0.533 RESID 93 (K): N 132.415 132.415 127.117 5.298 RESID 93 (K): HA 4.033 4.033 4.234 -0.201 RESID 93 (K): C 173.582 173.582 176.077 -2.495 RESID 93 (K): CA 55.460 55.460 56.375 -0.915 RESID 93 (K): CB 33.506 33.506 32.884 0.622 RESID 93 (K): H 9.015 9.015 8.647 0.368 RESID 94 (T): N 118.315 118.315 117.197 1.118 RESID 94 (T): HA 4.600 4.600 4.584 0.016 RESID 94 (T): C 174.933 174.933 174.520 0.413 RESID 94 (T): CA 58.678 58.678 62.294 -3.616 RESID 94 (T): CB 72.561 72.561 70.945 1.616 RESID 94 (T): H 8.288 8.288 8.858 -0.570 RESID 95 (R): N 119.684 119.684 119.683 0.001 RESID 95 (R): HA 3.960 3.960 4.638 -0.678 RESID 95 (R): C 178.617 178.617 177.543 1.074 RESID 95 (R): CA 59.240 59.240 57.260 1.980 RESID 95 (R): CB 29.480 29.480 31.978 -2.498 RESID 95 (R): H 8.719 8.719 8.107 0.612 RESID 96 (M): N 115.656 115.656 119.198 -3.542 RESID 96 (M): HA 4.332 4.332 4.359 -0.027 RESID 96 (M): C 177.312 177.312 177.096 0.216 RESID 96 (M): CA 56.615 56.615 56.297 0.318 RESID 96 (M): CB 32.723 32.723 32.244 0.479 RESID 96 (M): H 7.895 7.895 8.729 -0.834 RESID 97 (S): N 114.024 114.024 117.690 -3.666 RESID 97 (S): HA 4.648 4.648 4.195 0.453 RESID 97 (S): C 176.743 176.743 175.748 0.995 RESID 97 (S): CA 58.484 58.484 61.682 -3.198 RESID 97 (S): CB 65.103 65.103 62.290 2.813 RESID 97 (S): H 8.108 8.108 8.267 -0.159 RESID 98 (E): N 124.701 124.701 121.413 3.288 RESID 98 (E): HA 3.689 3.689 4.276 -0.587 RESID 98 (E): C 178.994 178.994 178.413 0.581 RESID 98 (E): CA 60.482 60.482 59.280 1.202 RESID 98 (E): CB 29.096 29.096 28.853 0.243 RESID 98 (E): H 8.229 8.229 8.784 -0.555 RESID 99 (Q): N 117.637 117.637 117.633 0.004 RESID 99 (Q): HA 4.008 4.008 4.195 -0.187 RESID 99 (Q): C 176.402 176.402 177.684 -1.282 RESID 99 (Q): CA 58.127 58.127 58.378 -0.251 RESID 99 (Q): CB 28.135 28.135 29.680 -1.545 RESID 99 (Q): H 8.464 8.464 7.881 0.583 RESID 100 (Y): N 118.538 118.538 117.319 1.219 RESID 100 (Y): HA 4.512 4.512 4.678 -0.166 RESID 100 (Y): C 176.132 176.132 176.038 0.094 RESID 100 (Y): CA 58.029 58.029 57.311 0.718 RESID 100 (Y): CB 39.600 39.600 40.078 -0.478 RESID 100 (Y): H 7.688 7.688 8.139 -0.451 RESID 101 (F): N 121.713 121.713 122.727 -1.014 RESID 101 (F): HA 4.098 4.098 4.376 -0.278 RESID 101 (F): C 173.115 173.115 174.285 -1.170 RESID 101 (F): CA 63.389 63.389 60.493 2.896 RESID 101 (F): CB 37.438 37.438 36.455 0.983 RESID 101 (F): H 7.916 7.916 9.306 -1.390 RESID 102 (P): HA 4.078 4.078 3.603 0.475 RESID 102 (P): C 179.371 179.371 178.020 1.351 RESID 102 (P): CA 67.173 67.173 65.720 1.453 RESID 102 (P): CB 30.497 30.497 30.473 0.024 RESID 103 (A): N 119.259 119.259 119.325 -0.066 RESID 103 (A): HA 4.043 4.043 3.904 0.139 RESID 103 (A): C 180.693 180.693 179.783 0.910 RESID 103 (A): CA 54.322 54.322 54.580 -0.258 RESID 103 (A): CB 18.420 18.420 17.613 0.808 RESID 103 (A): H 8.030 8.030 7.896 0.134 RESID 104 (L): N 121.207 121.207 119.330 1.877 RESID 104 (L): HA 4.164 4.164 3.990 0.174 RESID 104 (L): C 179.295 179.295 178.479 0.816 RESID 104 (L): CA 58.235 58.235 57.567 0.668 RESID 104 (L): CB 41.154 41.154 42.053 -0.899 RESID 104 (L): H 7.161 7.161 7.450 -0.289 RESID 105 (Q): N 123.941 123.941 119.168 4.773 RESID 105 (Q): HA 3.451 3.451 3.967 -0.516 RESID 105 (Q): C 176.984 176.984 178.597 -1.613 RESID 105 (Q): CA 59.986 59.986 59.279 0.707 RESID 105 (Q): CB 27.878 27.878 28.230 -0.352 RESID 105 (Q): H 8.836 8.836 7.831 1.005 RESID 106 (K): N 119.943 119.943 120.187 -0.244 RESID 106 (K): HA 3.752 3.752 4.036 -0.284 RESID 106 (K): C 177.834 177.834 178.949 -1.115 RESID 106 (K): CA 60.337 60.337 59.120 1.217 RESID 106 (K): CB 32.380 32.380 32.160 0.220 RESID 106 (K): H 7.692 7.692 7.902 -0.210 RESID 107 (F): N 117.769 117.769 119.130 -1.361 RESID 107 (F): HA 4.378 4.378 4.373 0.005 RESID 107 (F): C 176.089 176.089 177.549 -1.460 RESID 107 (F): CA 60.327 60.327 61.995 -1.668 RESID 107 (F): CB 40.477 40.477 39.380 1.097 RESID 107 (F): H 7.514 7.514 7.946 -0.432 RESID 108 (T): N 112.966 112.966 117.183 -4.217 RESID 108 (T): HA 3.196 3.196 3.911 -0.715 RESID 108 (T): C 174.656 174.656 176.556 -1.900 RESID 108 (T): CA 67.885 67.885 67.525 0.360 RESID 108 (T): CB 69.292 69.292 68.619 0.673 RESID 108 (T): H 8.541 8.541 9.049 -0.508 RESID 109 (V): N 118.515 118.515 121.246 -2.731 RESID 109 (V): HA 3.953 3.953 3.756 0.197 RESID 109 (V): C 178.009 178.009 177.931 0.078 RESID 109 (V): CA 65.110 65.110 66.648 -1.538 RESID 109 (V): CB 32.327 32.327 31.615 0.712 RESID 109 (V): H 8.065 8.065 7.489 0.576 RESID 110 (L): N 118.627 118.627 119.785 -1.158 RESID 110 (L): HA 4.157 4.157 3.932 0.225 RESID 110 (L): C 178.351 178.351 178.234 0.117 RESID 110 (L): CA 57.133 57.133 57.686 -0.553 RESID 110 (L): CB 40.985 40.985 41.768 -0.783 RESID 110 (L): H 7.224 7.224 7.446 -0.222 RESID 111 (D): N 119.092 119.092 119.770 -0.678 RESID 111 (D): HA 4.325 4.325 4.573 -0.248 RESID 111 (D): C 178.644 178.644 177.493 1.151 RESID 111 (D): CA 57.243 57.243 56.948 0.295 RESID 111 (D): CB 39.330 39.330 41.913 -2.583 RESID 111 (D): H 7.719 7.719 8.542 -0.823 RESID 112 (L): N 114.990 114.990 117.068 -2.078 RESID 112 (L): HA 4.044 4.044 4.562 -0.518 RESID 112 (L): C 177.936 177.936 177.823 0.113 RESID 112 (L): CA 55.507 55.507 54.957 0.550 RESID 112 (L): CB 42.142 42.142 43.436 -1.294 RESID 112 (L): H 7.306 7.306 8.182 -0.876 RESID 113 (G): N 108.097 108.097 108.127 -0.030 RESID 113 (G): C 175.161 175.161 174.404 0.757 RESID 113 (G): CA 47.080 47.080 46.172 0.908 RESID 113 (G): H 6.651 6.651 7.821 -1.169 RESID 114 (M): N 119.916 119.916 118.150 1.766 RESID 114 (M): HA 4.441 4.441 4.567 -0.126 RESID 114 (M): C 174.467 174.467 175.182 -0.715 RESID 114 (M): CA 55.303 55.303 54.348 0.955 RESID 114 (M): CB 35.820 35.820 35.680 0.140 RESID 114 (M): H 8.107 8.107 7.584 0.523 RESID 115 (V): N 120.592 120.592 120.607 -0.015 RESID 115 (V): HA 3.723 3.723 4.237 -0.514 RESID 115 (V): C 173.084 173.084 174.106 -1.022 RESID 115 (V): CA 62.921 62.921 61.799 1.122 RESID 115 (V): CB 33.192 33.192 31.789 1.403 RESID 115 (V): H 7.414 7.414 8.292 -0.878 RESID 116 (L): N 128.303 128.303 129.776 -1.473 RESID 116 (L): HA 5.176 5.176 5.289 -0.113 RESID 116 (L): C 175.304 175.304 175.815 -0.511 RESID 116 (L): CA 53.335 53.335 53.358 -0.023 RESID 116 (L): CB 45.512 45.512 44.145 1.367 RESID 116 (L): H 7.872 7.872 8.492 -0.620 RESID 117 (L): N 129.470 129.470 128.331 1.139 RESID 117 (L): HA 4.922 4.922 4.968 -0.046 RESID 117 (L): C 173.512 173.512 174.529 -1.017 RESID 117 (L): CA 51.061 51.061 51.532 -0.471 RESID 117 (L): CB 43.824 43.824 45.633 -1.810 RESID 117 (L): H 9.331 9.331 8.753 0.578 RESID 118 (P): HA 5.167 5.167 4.915 0.252 RESID 118 (P): C 176.784 176.784 175.801 0.983 RESID 118 (P): CA 61.019 61.019 62.204 -1.185 RESID 118 (P): CB 32.806 32.806 32.675 0.131 RESID 119 (V): N 114.345 114.345 118.325 -3.980 RESID 119 (V): HA 4.507 4.507 4.325 0.182 RESID 119 (V): C 174.881 174.881 175.532 -0.651 RESID 119 (V): CA 59.150 59.150 60.801 -1.651 RESID 119 (V): CB 36.847 36.847 32.730 4.117 RESID 119 (V): H 8.775 8.775 8.391 0.384 RESID 120 (A): N 121.458 121.458 120.455 1.003 RESID 120 (A): HA 4.335 4.335 4.319 0.016 RESID 120 (A): C 177.637 177.637 175.772 1.865 RESID 120 (A): CA 52.662 52.662 52.517 0.145 RESID 120 (A): CB 19.817 19.817 19.241 0.576 RESID 120 (A): H 8.740 8.740 8.224 0.516 RESID 121 (S): N 106.201 106.201 113.144 -6.943 RESID 121 (S): HA 4.523 4.523 4.805 -0.282 RESID 121 (S): C 173.940 173.940 174.502 -0.562 RESID 121 (S): CA 56.668 56.668 57.032 -0.364 RESID 121 (S): CB 66.057 66.057 65.216 0.841 RESID 121 (S): H 7.147 7.147 7.773 -0.626 RESID 122 (Q): N 120.942 120.942 121.000 -0.058 RESID 122 (Q): HA 4.063 4.063 4.349 -0.286 RESID 122 (Q): C 178.350 178.350 178.049 0.301 RESID 122 (Q): CA 59.436 59.436 58.923 0.513 RESID 122 (Q): CB 29.018 29.018 28.962 0.056 RESID 122 (Q): H 9.055 9.055 8.895 0.160 RESID 123 (M): N 118.978 118.978 117.232 1.746 RESID 123 (M): HA 3.947 3.947 4.084 -0.137 RESID 123 (M): C 179.161 179.161 178.045 1.116 RESID 123 (M): CA 58.802 58.802 59.619 -0.817 RESID 123 (M): CB 31.305 31.305 32.179 -0.874 RESID 123 (M): H 7.950 7.950 8.235 -0.285 RESID 124 (E): N 121.747 121.747 119.580 2.167 RESID 124 (E): HA 3.897 3.897 3.934 -0.037 RESID 124 (E): C 179.272 179.272 178.675 0.597 RESID 124 (E): CA 59.686 59.686 59.678 0.008 RESID 124 (E): CB 29.943 29.943 29.031 0.912 RESID 124 (E): H 7.729 7.729 8.154 -0.425 RESID 125 (A): N 121.208 121.208 121.574 -0.366 RESID 125 (A): HA 3.827 3.827 4.021 -0.194 RESID 125 (A): C 178.068 178.068 179.861 -1.793 RESID 125 (A): CA 54.330 54.330 55.360 -1.030 RESID 125 (A): CB 19.232 19.232 18.259 0.973 RESID 125 (A): H 8.083 8.083 7.691 0.392 RESID 126 (S): N 114.095 114.095 114.929 -0.834 RESID 126 (S): HA 3.527 3.527 4.021 -0.494 RESID 126 (S): C 175.129 175.129 176.447 -1.318 RESID 126 (S): CA 62.161 62.161 62.972 -0.811 RESID 126 (S): CB 69.705 69.705 62.769 6.936 RESID 126 (S): H 7.975 7.975 7.912 0.063 RESID 127 (C): N 119.210 119.210 119.894 -0.684 RESID 127 (C): HA 3.819 3.819 4.356 -0.537 RESID 127 (C): C 177.016 177.016 176.312 0.704 RESID 127 (C): CA 62.351 62.351 61.449 0.902 RESID 127 (C): CB 26.714 26.714 26.748 -0.034 RESID 127 (C): H 6.869 6.869 8.332 -1.463 RESID 128 (L): N 122.342 122.342 122.274 0.068 RESID 128 (L): HA 3.947 3.947 4.073 -0.126 RESID 128 (L): C 178.010 178.010 178.944 -0.934 RESID 128 (L): CA 57.860 57.860 57.852 0.008 RESID 128 (L): CB 41.951 41.951 42.010 -0.059 RESID 128 (L): H 7.527 7.527 8.561 -1.034 RESID 129 (V): N 119.021 119.021 119.567 -0.546 RESID 129 (V): HA 3.035 3.035 3.706 -0.671 RESID 129 (V): C 177.035 177.035 177.553 -0.518 RESID 129 (V): CA 67.656 67.656 66.548 1.108 RESID 129 (V): CB 30.898 30.898 31.679 -0.781 RESID 129 (V): H 8.360 8.360 8.728 -0.368 RESID 130 (I): N 117.913 117.913 119.844 -1.931 RESID 130 (I): HA 3.292 3.292 3.520 -0.228 RESID 130 (I): C 177.834 177.834 177.463 0.371 RESID 130 (I): CA 64.592 64.592 65.398 -0.806 RESID 130 (I): CB 36.970 36.970 37.850 -0.880 RESID 130 (I): H 7.331 7.331 7.368 -0.037 RESID 131 (Q): N 120.359 120.359 119.362 0.997 RESID 131 (Q): HA 3.846 3.846 3.923 -0.077 RESID 131 (Q): C 178.708 178.708 177.888 0.820 RESID 131 (Q): CA 59.310 59.310 59.121 0.189 RESID 131 (Q): CB 28.102 28.102 28.418 -0.316 RESID 131 (Q): H 7.505 7.505 7.865 -0.360 RESID 132 (L): N 120.310 120.310 119.370 0.940 RESID 132 (L): HA 3.848 3.848 4.077 -0.229 RESID 132 (L): C 179.854 179.854 179.131 0.723 RESID 132 (L): CA 57.975 57.975 57.926 0.049 RESID 132 (L): CB 41.902 41.902 41.214 0.688 RESID 132 (L): H 8.270 8.270 7.608 0.662 RESID 133 (V): N 120.909 120.909 118.438 2.471 RESID 133 (V): HA 4.004 4.004 3.565 0.439 RESID 133 (V): C 178.791 178.791 178.035 0.756 RESID 133 (V): CA 58.026 58.026 66.572 -8.546 RESID 133 (V): CB 32.475 32.475 31.481 0.994 RESID 133 (V): H 8.162 8.162 7.433 0.729 RESID 134 (Q): N 120.073 120.073 120.228 -0.155 RESID 134 (Q): HA 3.943 3.943 3.924 0.019 RESID 134 (Q): C 178.374 178.374 178.404 -0.030 RESID 134 (Q): CA 57.164 57.164 59.617 -2.453 RESID 134 (Q): CB 29.632 29.632 28.622 1.010 RESID 134 (Q): H 7.837 7.837 8.047 -0.210 RESID 135 (E): N 118.639 118.639 118.295 0.344 RESID 135 (E): HA 3.902 3.902 3.939 -0.037 RESID 135 (E): C 177.986 177.986 178.130 -0.144 RESID 135 (E): CA 58.266 58.266 58.856 -0.590 RESID 135 (E): CB 29.593 29.593 29.673 -0.080 RESID 135 (E): H 7.989 7.989 8.152 -0.163 RESID 136 (Q): N 118.352 118.352 116.924 1.428 RESID 136 (Q): HA 3.994 3.994 4.044 -0.050 RESID 136 (Q): C 176.807 176.807 178.725 -1.918 RESID 136 (Q): CA 56.762 56.762 58.158 -1.396 RESID 136 (Q): CB 28.835 28.835 28.991 -0.155 RESID 136 (Q): H 7.845 7.845 7.449 0.396 RESID 137 (T): N 113.953 113.953 112.094 1.859 RESID 137 (T): HA 4.163 4.163 3.968 0.195 RESID 137 (T): C 174.267 174.267 175.622 -1.355 RESID 137 (T): CA 64.611 64.611 64.393 0.218 RESID 137 (T): CB 69.280 69.280 69.235 0.045 RESID 137 (T): H 7.847 7.847 7.997 -0.150 RESID 138 (K): N 122.289 122.289 117.835 4.454 RESID 138 (K): C 176.119 176.119 174.469 1.650 RESID 138 (K): CA 56.329 56.329 55.092 1.237 RESID 138 (K): CB 32.891 32.891 34.265 -1.374 RESID 138 (K): H 7.607 7.607 7.730 -0.123 N HA C CA CB H RESID 3 (K): 1.524 -0.450 -0.596 0.097 0.896 0.211 RESID 4 (N): 4.046 ----- -0.507 -2.739 3.855 -0.285 RESID 6 (P): ----- -0.059 -0.241 0.088 -0.181 ----- RESID 7 (D): -1.968 -0.055 0.780 -0.285 1.863 -0.369 RESID 8 (D): 3.319 0.147 0.170 -0.473 2.546 -0.005 RESID 9 (T): 0.645 -0.032 -0.082 -0.304 0.647 -0.059 RESID 10 (G): 1.899 ----- -1.423 0.102 ----- 0.299 RESID 11 (P): ----- 0.035 0.039 0.488 -0.214 ----- RESID 12 (V): -3.316 -0.224 -0.544 -2.021 1.617 -0.666 RESID 13 (H): -4.140 -0.516 0.072 0.933 -0.232 -0.268 RESID 14 (V): 4.401 -0.472 -0.796 -0.314 0.788 -0.105 RESID 15 (P): ----- -0.443 -0.543 -0.432 -1.277 ----- RESID 16 (L): 4.044 -0.542 3.682 1.580 -0.852 -0.052 RESID 17 (G): 5.714 ----- -0.204 0.192 ----- 1.256 RESID 18 (H): -3.489 0.210 0.097 -0.135 -0.319 0.490 RESID 19 (I): -3.261 -0.473 -0.264 0.512 0.770 0.121 RESID 20 (V): 3.591 0.067 -0.637 0.439 -0.943 -0.853 RESID 21 (A): 4.485 0.357 0.065 -0.165 1.663 0.826 RESID 22 (N): 1.653 -0.502 -0.366 2.070 -0.844 -0.130 RESID 23 (E): 0.987 -0.125 -0.878 0.051 0.519 -0.449 RESID 24 (K): 0.168 -0.300 -0.963 -0.103 -1.503 -0.197 RESID 25 (W): -2.857 -0.084 0.645 -1.107 0.039 -0.121 RESID 26 (R): 7.854 -0.610 1.572 2.225 0.787 -0.166 RESID 27 (G): 11.970 ----- -0.233 0.201 ----- 0.629 RESID 28 (S): 0.887 0.670 -0.709 -1.539 2.553 0.430 RESID 29 (Q): 3.302 0.040 0.274 0.947 -0.520 0.248 RESID 30 (L): -1.586 -0.554 -0.740 1.415 1.339 0.921 RESID 31 (A): -0.226 -0.612 0.614 0.861 0.082 -0.346 RESID 32 (Q): 1.619 -0.519 0.313 0.758 -0.515 0.190 RESID 33 (E): -3.619 -0.149 -0.389 -1.268 -0.352 -0.062 RESID 34 (M): -1.964 -0.078 -0.561 -1.200 1.648 -0.559 RESID 35 (Q): 0.759 -0.317 -1.705 0.596 -0.156 -0.035 RESID 36 (G): 4.051 ----- -0.182 -0.115 ----- -0.507 RESID 37 (K): 1.210 -0.274 -0.524 0.753 -0.488 0.072 RESID 38 (I): -2.270 -0.157 -0.602 0.195 -0.461 -0.549 RESID 39 (K): 0.402 -0.413 0.312 -0.144 -0.490 -1.539 RESID 40 (L): -1.980 -0.172 0.936 1.543 0.101 -0.347 RESID 41 (I): -0.083 -0.037 0.307 0.404 -0.142 0.127 RESID 42 (F): 2.838 0.214 0.806 1.377 0.736 0.050 RESID 43 (E): -3.425 -0.116 0.179 0.294 -0.317 -0.686 RESID 44 (D): 1.662 0.111 0.121 -0.058 1.065 0.076 RESID 45 (G): -0.893 ----- 0.262 1.406 ----- -0.102 RESID 46 (L): -0.752 -0.029 0.532 -0.457 1.031 -0.470 RESID 47 (T): 3.517 -0.145 ----- 4.759 ----- 0.715 RESID 48 (P): ----- -0.100 ----- -0.639 -0.775 ----- RESID 49 (D): -1.335 -0.477 -1.511 3.187 0.741 -0.320 RESID 50 (F): -8.448 0.172 1.586 -1.616 0.178 -0.671 RESID 51 (Y): -1.561 -0.197 -0.627 2.166 0.376 0.916 RESID 52 (L): -6.905 -0.146 -1.067 -1.747 -0.111 -0.199 RESID 53 (S): 0.979 -0.297 0.667 -0.788 -1.088 0.643 RESID 54 (N): -6.090 0.108 0.388 1.306 -0.188 0.021 RESID 55 (R): -6.317 0.226 1.620 -1.538 -0.507 -1.421 RESID 56 (C): 2.699 0.289 -0.811 -0.549 -2.584 -1.389 RESID 57 (C): 3.910 0.246 -12.217 -1.126 1.290 0.227 RESID 58 (I): -0.345 0.495 1.607 -1.835 -0.332 0.073 RESID 59 (L): 2.684 -0.081 -2.025 0.290 -3.612 0.772 RESID 60 (Y): 2.971 0.474 0.473 -1.015 2.052 1.457 RESID 61 (V): 4.975 0.029 0.209 1.110 -1.727 0.819 RESID 62 (T): 1.282 -0.540 -0.025 0.870 0.432 0.410 RESID 63 (E): -6.828 -0.010 -0.525 0.087 0.987 0.474 RESID 64 (A): -2.473 -0.038 1.155 -0.120 -0.223 0.145 RESID 65 (D): 1.443 -0.380 0.090 0.929 0.390 -0.437 RESID 66 (L): -1.891 -0.196 0.484 -0.653 -0.515 -0.522 RESID 67 (V): 0.048 -0.490 0.748 -0.749 0.366 -0.045 RESID 68 (A): -0.890 -0.501 0.030 1.186 -1.198 -0.528 RESID 69 (G): -3.194 ----- -0.969 -1.117 ----- -1.007 RESID 70 (N): 1.918 0.006 3.434 -0.884 -1.340 0.121 RESID 71 (G): 6.927 ----- 1.521 1.191 ----- 0.797 RESID 72 (Y): -3.588 -0.251 -0.328 0.673 -1.379 -0.287 RESID 73 (R): -0.087 -0.573 0.314 0.405 -0.581 -1.972 RESID 74 (K): -0.831 -0.265 0.074 0.699 -0.135 -0.545 RESID 75 (R): -2.118 -0.199 -1.303 1.924 1.976 -0.461 RESID 76 (L): -1.801 -0.330 -0.691 1.479 -0.769 -0.493 RESID 77 (V): -1.688 -0.278 -0.543 0.212 0.166 0.166 RESID 78 (R): -1.227 -0.096 1.424 0.338 0.324 -0.184 RESID 79 (V): 0.910 -0.234 0.523 0.897 -0.343 -0.092 RESID 80 (R): 3.080 -0.114 0.054 -0.783 -1.075 0.054 RESID 81 (N): -2.266 0.082 -1.729 -2.450 0.225 0.094 RESID 82 (S): 1.943 0.157 0.318 -1.897 0.430 -0.303 RESID 83 (N): 7.085 -0.371 2.359 1.911 -0.583 0.405 RESID 84 (N): -1.684 -0.608 -0.726 1.075 0.172 0.013 RESID 85 (L): -0.186 -0.291 -1.823 0.240 2.244 -0.288 RESID 86 (K): 5.319 -0.161 -0.866 -0.436 2.071 -0.054 RESID 87 (G): 3.104 ----- -1.149 1.206 ----- 0.939 RESID 88 (I): 6.842 -0.641 -1.538 0.291 0.232 0.063 RESID 89 (V): 1.027 0.453 -1.276 -1.097 0.713 -0.375 RESID 90 (V): 1.060 0.139 -1.464 -1.110 0.127 -0.276 RESID 91 (V): -2.210 0.692 -0.762 -3.214 -0.855 -0.142 RESID 92 (E): 1.024 -0.290 -1.479 1.311 -2.671 -0.533 RESID 93 (K): 5.298 -0.201 -2.495 -0.915 0.622 0.368 RESID 94 (T): 1.118 0.016 0.413 -3.616 1.616 -0.570 RESID 95 (R): 0.001 -0.678 1.074 1.980 -2.498 0.612 RESID 96 (M): -3.542 -0.027 0.216 0.318 0.479 -0.834 RESID 97 (S): -3.666 0.453 0.995 -3.198 2.813 -0.159 RESID 98 (E): 3.288 -0.587 0.581 1.202 0.243 -0.555 RESID 99 (Q): 0.004 -0.187 -1.282 -0.251 -1.545 0.583 RESID 100 (Y): 1.219 -0.166 0.094 0.718 -0.478 -0.451 RESID 101 (F): -1.014 -0.278 -1.170 2.896 0.983 -1.390 RESID 102 (P): ----- 0.475 1.351 1.453 0.024 ----- RESID 103 (A): -0.066 0.139 0.910 -0.258 0.808 0.134 RESID 104 (L): 1.877 0.174 0.816 0.668 -0.899 -0.289 RESID 105 (Q): 4.773 -0.516 -1.613 0.707 -0.352 1.005 RESID 106 (K): -0.244 -0.284 -1.115 1.217 0.220 -0.210 RESID 107 (F): -1.361 0.005 -1.460 -1.668 1.097 -0.432 RESID 108 (T): -4.217 -0.715 -1.900 0.360 0.673 -0.508 RESID 109 (V): -2.731 0.197 0.078 -1.538 0.712 0.576 RESID 110 (L): -1.158 0.225 0.117 -0.553 -0.783 -0.222 RESID 111 (D): -0.678 -0.248 1.151 0.295 -2.583 -0.823 RESID 112 (L): -2.078 -0.518 0.113 0.550 -1.294 -0.876 RESID 113 (G): -0.030 ----- 0.757 0.908 ----- -1.169 RESID 114 (M): 1.766 -0.126 -0.715 0.955 0.140 0.523 RESID 115 (V): -0.015 -0.514 -1.022 1.122 1.403 -0.878 RESID 116 (L): -1.473 -0.113 -0.511 -0.023 1.367 -0.620 RESID 117 (L): 1.139 -0.046 -1.017 -0.471 -1.810 0.578 RESID 118 (P): ----- 0.252 0.983 -1.185 0.131 ----- RESID 119 (V): -3.980 0.182 -0.651 -1.651 4.117 0.384 RESID 120 (A): 1.003 0.016 1.865 0.145 0.576 0.516 RESID 121 (S): -6.943 -0.282 -0.562 -0.364 0.841 -0.626 RESID 122 (Q): -0.058 -0.286 0.301 0.513 0.056 0.160 RESID 123 (M): 1.746 -0.137 1.116 -0.817 -0.874 -0.285 RESID 124 (E): 2.167 -0.037 0.597 0.008 0.912 -0.425 RESID 125 (A): -0.366 -0.194 -1.793 -1.030 0.973 0.392 RESID 126 (S): -0.834 -0.494 -1.318 -0.811 6.936 0.063 RESID 127 (C): -0.684 -0.537 0.704 0.902 -0.034 -1.463 RESID 128 (L): 0.068 -0.126 -0.934 0.008 -0.059 -1.034 RESID 129 (V): -0.546 -0.671 -0.518 1.108 -0.781 -0.368 RESID 130 (I): -1.931 -0.228 0.371 -0.806 -0.880 -0.037 RESID 131 (Q): 0.997 -0.077 0.820 0.189 -0.316 -0.360 RESID 132 (L): 0.940 -0.229 0.723 0.049 0.688 0.662 RESID 133 (V): 2.471 0.439 0.756 -8.546 0.994 0.729 RESID 134 (Q): -0.155 0.019 -0.030 -2.453 1.010 -0.210 RESID 135 (E): 0.344 -0.037 -0.144 -0.590 -0.080 -0.163 RESID 136 (Q): 1.428 -0.050 -1.918 -1.396 -0.155 0.396 RESID 137 (T): 1.859 0.195 -1.355 0.218 0.045 -0.150 RESID 138 (K): 4.454 ----- 1.650 1.237 -1.374 -0.123 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 130 Average Difference: -0.283 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 143 Average Difference: 0.116 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 134 Average Difference: 0.173 +/- 1.484 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 136 Average Difference: 0.013 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 126 Average Difference: -0.178 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 130 Average Difference: 0.108 +/- 0.589 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 120.973 2.105 RESID 2 (E): HA 4.160 4.160 4.098 0.062 RESID 2 (E): C 175.765 175.765 175.477 0.288 RESID 2 (E): CA 56.353 56.353 56.754 -0.401 RESID 2 (E): CB 30.041 30.041 28.478 1.563 RESID 2 (E): H 8.313 8.313 8.486 -0.173 RESID 3 (K): N 124.091 124.091 122.288 1.803 RESID 3 (K): HA 4.013 4.013 4.360 -0.347 RESID 3 (K): C 174.713 174.713 176.386 -1.673 RESID 3 (K): CA 56.240 56.240 55.964 0.276 RESID 3 (K): CB 33.400 33.400 33.438 -0.038 RESID 3 (K): H 8.243 8.243 8.066 0.177 RESID 4 (N): N 121.184 121.184 123.113 -1.929 RESID 4 (N): C 172.940 172.940 173.276 -0.336 RESID 4 (N): CA 50.404 50.404 50.903 -0.499 RESID 4 (N): CB 41.212 41.212 37.775 3.437 RESID 4 (N): H 8.086 8.086 8.575 -0.489 RESID 6 (P): HA 4.222 4.222 4.357 -0.135 RESID 6 (P): C 176.390 176.390 176.012 0.378 RESID 6 (P): CA 63.267 63.267 63.932 -0.665 RESID 6 (P): CB 32.008 32.008 31.846 0.162 RESID 7 (D): N 120.412 120.412 122.038 -1.626 RESID 7 (D): HA 4.402 4.402 4.596 -0.194 RESID 7 (D): C 175.911 175.911 174.872 1.039 RESID 7 (D): CA 54.248 54.248 53.127 1.121 RESID 7 (D): CB 41.210 41.210 40.284 0.926 RESID 7 (D): H 8.175 8.175 7.883 0.292 RESID 8 (D): N 121.448 121.448 117.846 3.602 RESID 8 (D): HA 4.554 4.554 4.244 0.310 RESID 8 (D): C 176.334 176.334 176.089 0.245 RESID 8 (D): CA 54.240 54.240 55.128 -0.888 RESID 8 (D): CB 41.354 41.354 39.769 1.585 RESID 8 (D): H 8.080 8.080 8.676 -0.596 RESID 9 (T): N 114.376 114.376 112.497 1.879 RESID 9 (T): HA 4.170 4.170 4.024 0.146 RESID 9 (T): C 174.565 174.565 175.245 -0.680 RESID 9 (T): CA 62.018 62.018 64.016 -1.998 RESID 9 (T): CB 69.655 69.655 69.216 0.439 RESID 9 (T): H 7.982 7.982 8.229 -0.247 RESID 10 (G): N 111.726 111.726 108.659 3.067 RESID 10 (G): C 171.287 171.287 172.472 -1.185 RESID 10 (G): CA 44.627 44.627 44.715 -0.088 RESID 10 (G): H 8.051 8.051 7.869 0.182 RESID 11 (P): HA 4.298 4.298 4.635 -0.337 RESID 11 (P): C 176.417 176.417 176.044 0.373 RESID 11 (P): CA 63.173 63.173 62.360 0.813 RESID 11 (P): CB 32.419 32.419 30.850 1.569 RESID 12 (V): N 120.990 120.990 121.221 -0.231 RESID 12 (V): HA 3.757 3.757 4.368 -0.611 RESID 12 (V): C 174.604 174.604 175.714 -1.110 RESID 12 (V): CA 61.747 61.747 61.303 0.444 RESID 12 (V): CB 33.506 33.506 34.002 -0.496 RESID 12 (V): H 7.667 7.667 7.680 -0.013 RESID 13 (H): N 123.020 123.020 122.857 0.163 RESID 13 (H): HA 4.387 4.387 4.794 -0.407 RESID 13 (H): C 173.601 173.601 174.259 -0.658 RESID 13 (H): CA 55.731 55.731 54.446 1.285 RESID 13 (H): CB 30.039 30.039 30.268 -0.229 RESID 13 (H): H 8.088 8.088 7.790 0.298 RESID 14 (V): N 126.633 126.633 116.372 10.261 RESID 14 (V): HA 3.941 3.941 4.543 -0.602 RESID 14 (V): C 173.591 173.591 174.141 -0.550 RESID 14 (V): CA 59.095 59.095 59.053 0.042 RESID 14 (V): CB 32.976 32.976 32.845 0.131 RESID 14 (V): H 8.128 8.128 8.334 -0.206 RESID 15 (P): HA 4.042 4.042 4.660 -0.618 RESID 15 (P): C 175.581 175.581 176.132 -0.551 RESID 15 (P): CA 62.314 62.314 63.169 -0.855 RESID 15 (P): CB 31.352 31.352 32.187 -0.835 RESID 16 (L): N 122.170 122.170 113.902 8.268 RESID 16 (L): HA 4.073 4.073 4.653 -0.580 RESID 16 (L): C 180.683 180.683 176.510 4.173 RESID 16 (L): CA 56.442 56.442 54.425 2.017 RESID 16 (L): CB 41.855 41.855 43.082 -1.227 RESID 16 (L): H 8.070 8.070 7.162 0.908 RESID 17 (G): N 114.931 114.931 109.427 5.504 RESID 17 (G): C 173.075 173.075 173.854 -0.779 RESID 17 (G): CA 45.757 45.757 44.725 1.032 RESID 17 (G): H 9.325 9.325 8.457 0.868 RESID 18 (H): N 117.638 117.638 121.216 -3.578 RESID 18 (H): HA 5.386 5.386 4.896 0.490 RESID 18 (H): C 173.186 173.186 174.239 -1.053 RESID 18 (H): CA 54.007 54.007 55.092 -1.085 RESID 18 (H): CB 31.691 31.691 31.127 0.564 RESID 18 (H): H 7.803 7.803 8.027 -0.224 RESID 19 (I): N 114.669 114.669 119.811 -5.142 RESID 19 (I): HA 4.372 4.372 4.306 0.066 RESID 19 (I): C 174.449 174.449 175.067 -0.618 RESID 19 (I): CA 60.368 60.368 60.473 -0.105 RESID 19 (I): CB 42.044 42.044 41.133 0.911 RESID 19 (I): H 8.059 8.059 8.137 -0.078 RESID 20 (V): N 124.211 124.211 123.267 0.944 RESID 20 (V): HA 4.730 4.730 4.432 0.298 RESID 20 (V): C 174.104 174.104 174.645 -0.541 RESID 20 (V): CA 61.322 61.322 61.581 -0.259 RESID 20 (V): CB 33.255 33.255 32.928 0.327 RESID 20 (V): H 7.525 7.525 8.228 -0.703 RESID 21 (A): N 131.125 131.125 125.435 5.690 RESID 21 (A): HA 5.095 5.095 5.325 -0.230 RESID 21 (A): C 175.389 175.389 175.567 -0.178 RESID 21 (A): CA 49.175 49.175 49.649 -0.474 RESID 21 (A): CB 24.297 24.297 23.108 1.189 RESID 21 (A): H 9.395 9.395 8.748 0.647 RESID 22 (N): N 120.999 120.999 117.525 3.474 RESID 22 (N): HA 4.805 4.805 5.213 -0.408 RESID 22 (N): C 176.336 176.336 176.288 0.048 RESID 22 (N): CA 54.289 54.289 51.513 2.776 RESID 22 (N): CB 39.822 39.822 40.637 -0.815 RESID 22 (N): H 8.345 8.345 8.307 0.038 RESID 23 (E): N 128.726 128.726 126.924 1.802 RESID 23 (E): HA 3.927 3.927 4.142 -0.215 RESID 23 (E): C 176.348 176.348 177.828 -1.480 RESID 23 (E): CA 59.171 59.171 59.432 -0.261 RESID 23 (E): CB 30.365 30.365 29.802 0.563 RESID 23 (E): H 7.951 7.951 8.451 -0.500 RESID 24 (K): N 119.166 119.166 119.381 -0.215 RESID 24 (K): HA 3.895 3.895 4.221 -0.326 RESID 24 (K): C 176.782 176.782 177.864 -1.082 RESID 24 (K): CA 58.379 58.379 59.064 -0.685 RESID 24 (K): CB 30.846 30.846 32.308 -1.462 RESID 24 (K): H 8.583 8.583 8.508 0.075 RESID 25 (W): N 118.053 118.053 119.691 -1.638 RESID 25 (W): HA 4.326 4.326 4.466 -0.140 RESID 25 (W): C 177.280 177.280 176.621 0.659 RESID 25 (W): CA 56.722 56.722 58.302 -1.580 RESID 25 (W): CB 29.506 29.506 28.965 0.541 RESID 25 (W): H 8.169 8.169 8.438 -0.269 RESID 26 (R): N 127.838 127.838 119.041 8.797 RESID 26 (R): HA 3.302 3.302 4.273 -0.971 RESID 26 (R): C 177.506 177.506 176.348 1.158 RESID 26 (R): CA 59.147 59.147 56.859 2.288 RESID 26 (R): CB 29.305 29.305 29.682 -0.377 RESID 26 (R): H 7.879 7.879 7.427 0.452 RESID 27 (G): N 116.455 116.455 108.117 8.338 RESID 27 (G): C 174.037 174.037 174.003 0.034 RESID 27 (G): CA 45.513 45.513 44.641 0.872 RESID 27 (G): H 8.968 8.968 7.522 1.446 RESID 28 (S): N 115.316 115.316 114.866 0.450 RESID 28 (S): HA 4.357 4.357 4.460 -0.103 RESID 28 (S): C 174.705 174.705 174.935 -0.230 RESID 28 (S): CA 58.055 58.055 56.462 1.593 RESID 28 (S): CB 65.852 65.852 64.810 1.042 RESID 28 (S): H 7.718 7.718 7.177 0.541 RESID 29 (Q): N 124.252 124.252 121.811 2.441 RESID 29 (Q): HA 3.940 3.940 4.125 -0.185 RESID 29 (Q): C 178.221 178.221 177.924 0.297 RESID 29 (Q): CA 59.678 59.678 57.947 1.731 RESID 29 (Q): CB 27.932 27.932 28.309 -0.377 RESID 29 (Q): H 8.987 8.987 8.713 0.274 RESID 30 (L): N 119.516 119.516 122.098 -2.582 RESID 30 (L): HA 3.649 3.649 3.974 -0.325 RESID 30 (L): C 177.674 177.674 178.669 -0.995 RESID 30 (L): CA 59.240 59.240 57.893 1.347 RESID 30 (L): CB 42.377 42.377 40.918 1.459 RESID 30 (L): H 8.469 8.469 7.928 0.541 RESID 31 (A): N 118.887 118.887 118.780 0.107 RESID 31 (A): HA 3.787 3.787 4.086 -0.299 RESID 31 (A): C 179.914 179.914 179.935 -0.021 RESID 31 (A): CA 55.346 55.346 55.048 0.298 RESID 31 (A): CB 18.725 18.725 18.236 0.489 RESID 31 (A): H 7.965 7.965 8.545 -0.580 RESID 32 (Q): N 119.187 119.187 118.311 0.876 RESID 32 (Q): HA 3.874 3.874 4.115 -0.241 RESID 32 (Q): C 179.160 179.160 178.818 0.342 RESID 32 (Q): CA 59.072 59.072 58.683 0.389 RESID 32 (Q): CB 28.676 28.676 28.663 0.013 RESID 32 (Q): H 8.292 8.292 7.878 0.414 RESID 33 (E): N 117.845 117.845 120.435 -2.590 RESID 33 (E): HA 3.932 3.932 3.945 -0.013 RESID 33 (E): C 178.487 178.487 179.226 -0.739 RESID 33 (E): CA 57.948 57.948 59.173 -1.225 RESID 33 (E): CB 29.221 29.221 29.517 -0.296 RESID 33 (E): H 8.157 8.157 8.392 -0.235 RESID 34 (M): N 116.546 116.546 118.855 -2.309 RESID 34 (M): HA 3.911 3.911 3.961 -0.050 RESID 34 (M): C 176.992 176.992 178.044 -1.052 RESID 34 (M): CA 58.485 58.485 59.800 -1.315 RESID 34 (M): CB 34.045 34.045 32.579 1.466 RESID 34 (M): H 7.452 7.452 8.756 -1.304 RESID 35 (Q): N 118.259 118.259 116.793 1.466 RESID 35 (Q): HA 4.219 4.219 4.520 -0.301 RESID 35 (Q): C 176.544 176.544 177.954 -1.410 RESID 35 (Q): CA 58.039 58.039 57.454 0.585 RESID 35 (Q): CB 28.381 28.381 27.907 0.474 RESID 35 (Q): H 7.605 7.605 7.906 -0.301 RESID 36 (G): N 110.354 110.354 107.942 2.412 RESID 36 (G): C 174.291 174.291 174.978 -0.687 RESID 36 (G): CA 45.517 45.517 45.914 -0.397 RESID 36 (G): H 8.178 8.178 8.613 -0.435 RESID 37 (K): N 119.406 119.406 118.518 0.888 RESID 37 (K): HA 4.254 4.254 4.528 -0.274 RESID 37 (K): C 175.387 175.387 176.516 -1.129 RESID 37 (K): CA 57.173 57.173 56.509 0.664 RESID 37 (K): CB 35.261 35.261 35.109 0.152 RESID 37 (K): H 7.837 7.837 7.731 0.106 RESID 38 (I): N 118.201 118.201 120.293 -2.092 RESID 38 (I): HA 4.138 4.138 4.343 -0.205 RESID 38 (I): C 172.937 172.937 173.995 -1.058 RESID 38 (I): CA 59.055 59.055 59.139 -0.084 RESID 38 (I): CB 41.631 41.631 40.627 1.004 RESID 38 (I): H 7.821 7.821 7.602 0.219 RESID 39 (K): N 122.826 122.826 122.387 0.439 RESID 39 (K): HA 4.187 4.187 4.297 -0.110 RESID 39 (K): C 174.751 174.751 175.018 -0.267 RESID 39 (K): CA 55.865 55.865 56.219 -0.354 RESID 39 (K): CB 33.007 33.007 33.457 -0.450 RESID 39 (K): H 7.126 7.126 8.581 -1.455 RESID 40 (L): N 124.298 124.298 125.430 -1.132 RESID 40 (L): HA 4.667 4.667 5.024 -0.357 RESID 40 (L): C 176.473 176.473 175.346 1.127 RESID 40 (L): CA 54.607 54.607 53.618 0.989 RESID 40 (L): CB 44.102 44.102 45.484 -1.382 RESID 40 (L): H 8.102 8.102 8.130 -0.028 RESID 41 (I): N 124.128 124.128 123.506 0.622 RESID 41 (I): HA 4.092 4.092 4.225 -0.133 RESID 41 (I): C 174.360 174.360 174.149 0.211 RESID 41 (I): CA 60.208 60.208 59.776 0.432 RESID 41 (I): CB 40.867 40.867 41.447 -0.580 RESID 41 (I): H 8.208 8.208 8.913 -0.705 RESID 42 (F): N 125.226 125.226 122.021 3.205 RESID 42 (F): HA 5.501 5.501 5.080 0.421 RESID 42 (F): C 176.313 176.313 175.432 0.881 RESID 42 (F): CA 57.720 57.720 56.618 1.101 RESID 42 (F): CB 41.630 41.630 42.000 -0.370 RESID 42 (F): H 8.636 8.636 8.549 0.087 RESID 43 (E): N 121.397 121.397 122.132 -0.735 RESID 43 (E): HA 4.643 4.643 4.714 -0.071 RESID 43 (E): C 175.211 175.211 175.069 0.142 RESID 43 (E): CA 55.131 55.131 55.395 -0.264 RESID 43 (E): CB 33.367 33.367 33.886 -0.519 RESID 43 (E): H 8.589 8.589 9.025 -0.436 RESID 44 (D): N 124.759 124.759 125.239 -0.480 RESID 44 (D): HA 4.708 4.708 4.622 0.086 RESID 44 (D): C 177.308 177.308 176.906 0.402 RESID 44 (D): CA 53.737 53.737 54.321 -0.584 RESID 44 (D): CB 42.365 42.365 40.549 1.816 RESID 44 (D): H 8.729 8.729 8.691 0.038 RESID 45 (G): N 108.414 108.414 111.117 -2.703 RESID 45 (G): C 174.426 174.426 174.370 0.056 RESID 45 (G): CA 46.367 46.367 45.090 1.276 RESID 45 (G): H 8.564 8.564 8.434 0.130 RESID 46 (L): N 119.025 119.025 122.265 -3.240 RESID 46 (L): HA 4.356 4.356 4.314 0.042 RESID 46 (L): C 177.414 177.414 176.563 0.851 RESID 46 (L): CA 54.189 54.189 55.482 -1.293 RESID 46 (L): CB 43.853 43.853 42.751 1.102 RESID 46 (L): H 7.130 7.130 7.641 -0.511 RESID 47 (T): N 117.926 117.926 116.989 0.937 RESID 47 (T): HA 4.326 4.326 4.428 -0.102 RESID 47 (T): CA 67.458 67.458 63.446 4.012 RESID 47 (T): H 9.042 9.042 8.608 0.434 RESID 48 (P): HA 4.163 4.163 4.282 -0.119 RESID 48 (P): CA 62.301 62.301 62.408 -0.107 RESID 48 (P): CB 31.524 31.524 32.686 -1.162 RESID 49 (D): N 116.671 116.671 117.669 -0.998 RESID 49 (D): HA 4.336 4.336 4.334 0.002 RESID 49 (D): C 174.082 174.082 175.346 -1.264 RESID 49 (D): CA 58.985 58.985 55.748 3.237 RESID 49 (D): CB 43.773 43.773 42.300 1.473 RESID 49 (D): H 7.731 7.731 7.764 -0.033 RESID 50 (F): N 109.227 109.227 115.411 -6.184 RESID 50 (F): HA 5.488 5.488 5.355 0.133 RESID 50 (F): C 175.293 175.293 174.338 0.955 RESID 50 (F): CA 55.516 55.516 56.538 -1.022 RESID 50 (F): CB 43.280 43.280 43.806 -0.526 RESID 50 (F): H 7.324 7.324 7.777 -0.453 RESID 51 (Y): N 122.688 122.688 121.211 1.477 RESID 51 (Y): HA 4.717 4.717 4.934 -0.217 RESID 51 (Y): C 174.427 174.427 175.485 -1.058 RESID 51 (Y): CA 59.097 59.097 57.386 1.710 RESID 51 (Y): CB 39.893 39.893 39.753 0.140 RESID 51 (Y): H 9.944 9.944 8.545 1.399 RESID 52 (L): N 121.948 121.948 127.447 -5.499 RESID 52 (L): HA 4.231 4.231 4.225 0.006 RESID 52 (L): C 175.771 175.771 176.117 -0.346 RESID 52 (L): CA 55.320 55.320 56.570 -1.250 RESID 52 (L): CB 42.874 42.874 42.839 0.035 RESID 52 (L): H 8.225 8.225 8.826 -0.601 RESID 53 (S): N 111.729 111.729 109.424 2.305 RESID 53 (S): HA 4.267 4.267 4.515 -0.248 RESID 53 (S): C 173.134 173.134 173.443 -0.309 RESID 53 (S): CA 56.843 56.843 57.753 -0.910 RESID 53 (S): CB 64.642 64.642 64.740 -0.098 RESID 53 (S): H 8.487 8.487 7.726 0.761 RESID 54 (N): N 116.204 116.204 120.069 -3.865 RESID 54 (N): HA 4.388 4.388 4.370 0.018 RESID 54 (N): C 175.095 175.095 175.235 -0.140 RESID 54 (N): CA 55.905 55.905 54.863 1.042 RESID 54 (N): CB 37.761 37.761 37.444 0.317 RESID 54 (N): H 8.682 8.682 8.871 -0.189 RESID 55 (R): N 112.605 112.605 116.390 -3.785 RESID 55 (R): HA 4.607 4.607 4.607 0.000 RESID 55 (R): C 175.506 175.506 174.721 0.785 RESID 55 (R): CA 55.586 55.586 55.603 -0.017 RESID 55 (R): CB 31.688 31.688 32.832 -1.144 RESID 55 (R): H 7.783 7.783 7.851 -0.069 RESID 56 (C): N 122.261 122.261 118.196 4.065 RESID 56 (C): HA 5.194 5.194 5.018 0.176 RESID 56 (C): C 172.619 172.619 172.654 -0.035 RESID 56 (C): CA 58.099 58.099 56.801 1.298 RESID 56 (C): CB 28.338 28.338 29.600 -1.262 RESID 56 (C): H 7.379 7.379 8.279 -0.900 RESID 57 (C): N 124.705 124.705 120.689 4.016 RESID 57 (C): HA 5.380 5.380 4.815 0.565 RESID 57 (C): C 160.640 160.640 171.922 -11.282 RESID 57 (C): CA 54.521 54.521 56.101 -1.580 RESID 57 (C): CB 32.506 32.506 30.971 1.535 RESID 57 (C): H 8.980 8.980 8.518 0.462 RESID 58 (I): N 118.279 118.279 119.402 -1.123 RESID 58 (I): HA 5.181 5.181 5.142 0.039 RESID 58 (I): C 175.707 175.707 174.159 1.548 RESID 58 (I): CA 58.535 58.535 59.995 -1.460 RESID 58 (I): CB 41.538 41.538 41.895 -0.357 RESID 58 (I): H 8.960 8.960 8.418 0.542 RESID 59 (L): N 130.422 130.422 126.160 4.262 RESID 59 (L): HA 4.716 4.716 4.639 0.077 RESID 59 (L): C 172.275 172.275 174.596 -2.321 RESID 59 (L): CA 53.756 53.756 53.065 0.691 RESID 59 (L): CB 42.530 42.530 45.978 -3.448 RESID 59 (L): H 9.078 9.078 8.356 0.722 RESID 60 (Y): N 129.820 129.820 126.848 2.972 RESID 60 (Y): HA 5.110 5.110 4.567 0.543 RESID 60 (Y): C 174.911 174.911 174.719 0.192 RESID 60 (Y): CA 56.689 56.689 58.707 -2.018 RESID 60 (Y): CB 41.643 41.643 39.490 2.153 RESID 60 (Y): H 10.120 10.120 8.019 2.101 RESID 61 (V): N 132.504 132.504 127.583 4.921 RESID 61 (V): HA 4.232 4.232 4.249 -0.017 RESID 61 (V): C 174.433 174.433 174.844 -0.411 RESID 61 (V): CA 61.641 61.641 60.398 1.243 RESID 61 (V): CB 33.305 33.305 35.912 -2.607 RESID 61 (V): H 8.903 8.903 8.525 0.378 RESID 62 (T): N 116.863 116.863 114.514 2.349 RESID 62 (T): HA 4.024 4.024 4.746 -0.722 RESID 62 (T): C 175.118 175.118 175.400 -0.282 RESID 62 (T): CA 60.650 60.650 59.777 0.873 RESID 62 (T): CB 72.134 72.134 72.002 0.132 RESID 62 (T): H 8.559 8.559 8.317 0.242 RESID 63 (E): N 120.767 120.767 126.430 -5.663 RESID 63 (E): HA 3.776 3.776 3.796 -0.020 RESID 63 (E): C 177.194 177.194 177.419 -0.225 RESID 63 (E): CA 60.496 60.496 60.464 0.032 RESID 63 (E): CB 30.709 30.709 29.569 1.140 RESID 63 (E): H 9.165 9.165 8.515 0.650 RESID 64 (A): N 119.167 119.167 120.922 -1.755 RESID 64 (A): HA 3.998 3.998 4.072 -0.075 RESID 64 (A): C 180.477 180.477 179.358 1.119 RESID 64 (A): CA 54.912 54.912 54.859 0.053 RESID 64 (A): CB 17.899 17.899 18.135 -0.236 RESID 64 (A): H 7.919 7.919 8.462 -0.543 RESID 65 (D): N 119.995 119.995 118.139 1.856 RESID 65 (D): HA 4.026 4.026 4.534 -0.508 RESID 65 (D): C 177.891 177.891 178.634 -0.743 RESID 65 (D): CA 57.412 57.412 56.232 1.180 RESID 65 (D): CB 41.112 41.112 40.904 0.208 RESID 65 (D): H 7.851 7.851 8.352 -0.501 RESID 66 (L): N 118.585 118.585 121.435 -2.850 RESID 66 (L): HA 3.813 3.813 3.982 -0.169 RESID 66 (L): C 178.892 178.892 178.263 0.629 RESID 66 (L): CA 56.943 56.943 57.613 -0.670 RESID 66 (L): CB 41.700 41.700 41.994 -0.294 RESID 66 (L): H 7.210 7.210 7.282 -0.072 RESID 67 (V): N 117.714 117.714 116.169 1.545 RESID 67 (V): HA 3.088 3.088 3.655 -0.567 RESID 67 (V): C 177.430 177.430 176.321 1.109 RESID 67 (V): CA 64.392 64.392 65.246 -0.854 RESID 67 (V): CB 31.974 31.974 31.740 0.234 RESID 67 (V): H 7.774 7.774 7.561 0.213 RESID 68 (A): N 120.210 120.210 120.373 -0.163 RESID 68 (A): HA 3.992 3.992 4.634 -0.642 RESID 68 (A): C 178.127 178.127 176.223 1.904 RESID 68 (A): CA 53.540 53.540 51.502 2.038 RESID 68 (A): CB 18.849 18.849 20.428 -1.579 RESID 68 (A): H 7.336 7.336 7.624 -0.288 RESID 69 (G): N 106.149 106.149 108.916 -2.767 RESID 69 (G): C 173.298 173.298 174.758 -1.460 RESID 69 (G): CA 45.057 45.057 44.945 0.112 RESID 69 (G): H 7.143 7.143 8.828 -1.685 RESID 70 (N): N 118.879 118.879 118.618 0.261 RESID 70 (N): HA 4.855 4.855 4.555 0.300 RESID 70 (N): C 177.766 177.766 175.540 2.226 RESID 70 (N): CA 52.611 52.611 54.745 -2.134 RESID 70 (N): CB 38.356 38.356 37.784 0.572 RESID 70 (N): H 8.316 8.316 8.341 -0.025 RESID 71 (G): N 114.725 114.725 107.014 7.711 RESID 71 (G): C 176.515 176.515 174.347 2.168 RESID 71 (G): CA 47.575 47.575 44.896 2.679 RESID 71 (G): H 8.812 8.812 7.956 0.856 RESID 72 (Y): N 118.594 118.594 122.508 -3.914 RESID 72 (Y): HA 4.182 4.182 4.473 -0.291 RESID 72 (Y): C 176.205 176.205 177.136 -0.931 RESID 72 (Y): CA 59.287 59.287 59.629 -0.342 RESID 72 (Y): CB 37.305 37.305 39.233 -1.928 RESID 72 (Y): H 8.067 8.067 7.931 0.136 RESID 73 (R): N 119.967 119.967 120.177 -0.210 RESID 73 (R): HA 3.261 3.261 3.864 -0.603 RESID 73 (R): C 177.612 177.612 177.765 -0.153 RESID 73 (R): CA 59.984 59.984 60.507 -0.523 RESID 73 (R): CB 29.286 29.286 30.051 -0.765 RESID 73 (R): H 6.715 6.715 8.119 -1.404 RESID 74 (K): N 116.928 116.928 117.798 -0.870 RESID 74 (K): HA 3.728 3.728 4.025 -0.297 RESID 74 (K): C 179.161 179.161 178.560 0.601 RESID 74 (K): CA 59.770 59.770 59.188 0.582 RESID 74 (K): CB 32.037 32.037 32.095 -0.058 RESID 74 (K): H 7.169 7.169 7.904 -0.735 RESID 75 (R): N 117.727 117.727 119.187 -1.460 RESID 75 (R): HA 3.753 3.753 3.947 -0.194 RESID 75 (R): C 177.176 177.176 178.751 -1.575 RESID 75 (R): CA 59.596 59.596 59.151 0.445 RESID 75 (R): CB 31.110 31.110 29.567 1.543 RESID 75 (R): H 7.511 7.511 8.165 -0.654 RESID 76 (L): N 118.105 118.105 118.542 -0.437 RESID 76 (L): HA 3.575 3.575 3.980 -0.405 RESID 76 (L): C 178.325 178.325 178.578 -0.253 RESID 76 (L): CA 59.496 59.496 57.612 1.884 RESID 76 (L): CB 41.124 41.124 42.054 -0.930 RESID 76 (L): H 6.770 6.770 7.376 -0.606 RESID 77 (V): N 117.854 117.854 119.621 -1.767 RESID 77 (V): HA 3.243 3.243 3.530 -0.287 RESID 77 (V): C 177.335 177.335 177.858 -0.523 RESID 77 (V): CA 66.596 66.596 66.608 -0.012 RESID 77 (V): CB 31.703 31.703 31.441 0.262 RESID 77 (V): H 7.800 7.800 7.463 0.337 RESID 78 (R): N 118.783 118.783 118.964 -0.181 RESID 78 (R): HA 3.872 3.872 3.976 -0.104 RESID 78 (R): C 179.484 179.484 178.739 0.745 RESID 78 (R): CA 59.337 59.337 59.194 0.143 RESID 78 (R): CB 29.921 29.921 29.605 0.316 RESID 78 (R): H 7.385 7.385 8.062 -0.677 RESID 79 (V): N 118.747 118.747 119.563 -0.816 RESID 79 (V): HA 3.434 3.434 3.663 -0.229 RESID 79 (V): C 177.902 177.902 177.327 0.575 RESID 79 (V): CA 66.771 66.771 66.329 0.442 RESID 79 (V): CB 31.327 31.327 31.517 -0.190 RESID 79 (V): H 7.374 7.374 7.354 0.020 RESID 80 (R): N 122.868 122.868 118.889 3.979 RESID 80 (R): HA 3.960 3.960 3.965 -0.005 RESID 80 (R): C 177.893 177.893 177.945 -0.052 RESID 80 (R): CA 58.256 58.256 59.163 -0.908 RESID 80 (R): CB 29.141 29.141 29.806 -0.665 RESID 80 (R): H 8.268 8.268 7.803 0.465 RESID 81 (N): N 115.469 115.469 115.899 -0.430 RESID 81 (N): HA 4.528 4.528 4.466 0.062 RESID 81 (N): C 175.329 175.329 177.191 -1.862 RESID 81 (N): CA 53.553 53.553 55.929 -2.376 RESID 81 (N): CB 38.358 38.358 38.883 -0.524 RESID 81 (N): H 7.878 7.878 8.197 -0.319 RESID 82 (S): N 117.226 117.226 115.029 2.197 RESID 82 (S): HA 4.350 4.350 4.129 0.221 RESID 82 (S): C 175.243 175.243 175.058 0.185 RESID 82 (S): CA 59.045 59.045 60.987 -1.942 RESID 82 (S): CB 63.929 63.929 62.889 1.040 RESID 82 (S): H 7.528 7.528 7.980 -0.452 RESID 83 (N): N 121.059 121.059 119.495 1.564 RESID 83 (N): HA 4.402 4.402 4.665 -0.263 RESID 83 (N): C 175.260 175.260 173.109 2.151 RESID 83 (N): CA 54.583 54.583 53.730 0.854 RESID 83 (N): CB 38.909 38.909 38.681 0.228 RESID 83 (N): H 8.348 8.348 8.348 -0.000 RESID 84 (N): N 117.070 117.070 118.588 -1.518 RESID 84 (N): HA 4.422 4.422 4.842 -0.420 RESID 84 (N): C 173.609 173.609 174.239 -0.630 RESID 84 (N): CA 53.753 53.753 52.662 1.091 RESID 84 (N): CB 38.551 38.551 38.060 0.491 RESID 84 (N): H 8.466 8.466 8.342 0.124 RESID 85 (L): N 119.048 119.048 121.686 -2.638 RESID 85 (L): HA 4.518 4.518 4.512 0.006 RESID 85 (L): C 175.397 175.397 177.486 -2.089 RESID 85 (L): CA 54.094 54.094 55.535 -1.441 RESID 85 (L): CB 44.902 44.902 42.566 2.336 RESID 85 (L): H 7.453 7.453 8.067 -0.614 RESID 86 (K): N 125.959 125.959 120.622 5.337 RESID 86 (K): HA 4.397 4.397 4.650 -0.253 RESID 86 (K): C 175.209 175.209 175.575 -0.366 RESID 86 (K): CA 54.934 54.934 55.485 -0.551 RESID 86 (K): CB 33.581 33.581 32.485 1.096 RESID 86 (K): H 8.242 8.242 8.987 -0.745 RESID 87 (G): N 113.359 113.359 109.777 3.582 RESID 87 (G): C 171.780 171.780 172.465 -0.685 RESID 87 (G): CA 44.894 44.894 43.210 1.684 RESID 87 (G): H 8.840 8.840 8.177 0.663 RESID 88 (I): N 125.743 125.743 118.910 6.833 RESID 88 (I): HA 4.077 4.077 4.657 -0.580 RESID 88 (I): C 174.254 174.254 175.082 -0.828 RESID 88 (I): CA 60.766 60.766 60.641 0.125 RESID 88 (I): CB 40.483 40.483 41.326 -0.843 RESID 88 (I): H 8.411 8.411 8.692 -0.281 RESID 89 (V): N 129.556 129.556 128.166 1.390 RESID 89 (V): HA 4.762 4.762 4.484 0.278 RESID 89 (V): C 174.205 174.205 175.069 -0.864 RESID 89 (V): CA 61.224 61.224 61.473 -0.249 RESID 89 (V): CB 31.924 31.924 32.729 -0.805 RESID 89 (V): H 8.859 8.859 8.907 -0.048 RESID 90 (V): N 130.678 130.678 128.648 2.030 RESID 90 (V): HA 4.804 4.804 4.136 0.668 RESID 90 (V): C 173.650 173.650 174.565 -0.915 RESID 90 (V): CA 60.478 60.478 61.825 -1.347 RESID 90 (V): CB 33.666 33.666 33.142 0.524 RESID 90 (V): H 8.747 8.747 8.277 0.470 RESID 91 (V): N 122.793 122.793 125.071 -2.278 RESID 91 (V): HA 5.019 5.019 4.243 0.776 RESID 91 (V): C 173.241 173.241 174.341 -1.100 RESID 91 (V): CA 56.898 56.898 59.668 -2.770 RESID 91 (V): CB 35.349 35.349 35.378 -0.029 RESID 91 (V): H 7.758 7.758 8.008 -0.250 RESID 92 (E): N 125.925 125.925 125.160 0.765 RESID 92 (E): HA 4.208 4.208 4.523 -0.315 RESID 92 (E): C 173.665 173.665 175.369 -1.704 RESID 92 (E): CA 55.740 55.740 54.853 0.887 RESID 92 (E): CB 29.433 29.433 31.521 -2.088 RESID 92 (E): H 7.501 7.501 8.350 -0.849 RESID 93 (K): N 132.415 132.415 125.727 6.688 RESID 93 (K): HA 4.033 4.033 4.263 -0.230 RESID 93 (K): C 173.582 173.582 176.194 -2.612 RESID 93 (K): CA 55.460 55.460 56.747 -1.287 RESID 93 (K): CB 33.506 33.506 32.679 0.827 RESID 93 (K): H 9.015 9.015 8.711 0.304 RESID 94 (T): N 118.315 118.315 118.103 0.212 RESID 94 (T): HA 4.600 4.600 4.595 0.005 RESID 94 (T): C 174.933 174.933 174.605 0.328 RESID 94 (T): CA 58.678 58.678 62.715 -4.037 RESID 94 (T): CB 72.561 72.561 70.978 1.583 RESID 94 (T): H 8.288 8.288 9.042 -0.754 RESID 95 (R): N 119.684 119.684 118.161 1.523 RESID 95 (R): HA 3.960 3.960 4.695 -0.735 RESID 95 (R): C 178.617 178.617 176.344 2.273 RESID 95 (R): CA 59.240 59.240 56.672 2.568 RESID 95 (R): CB 29.480 29.480 31.334 -1.854 RESID 95 (R): H 8.719 8.719 8.081 0.638 RESID 96 (M): N 115.656 115.656 120.238 -4.582 RESID 96 (M): HA 4.332 4.332 4.551 -0.219 RESID 96 (M): C 177.312 177.312 177.129 0.183 RESID 96 (M): CA 56.615 56.615 56.815 -0.200 RESID 96 (M): CB 32.723 32.723 33.233 -0.510 RESID 96 (M): H 7.895 7.895 8.243 -0.348 RESID 97 (S): N 114.024 114.024 117.554 -3.530 RESID 97 (S): HA 4.648 4.648 4.227 0.421 RESID 97 (S): C 176.743 176.743 175.819 0.924 RESID 97 (S): CA 58.484 58.484 61.549 -3.065 RESID 97 (S): CB 65.103 65.103 62.171 2.932 RESID 97 (S): H 8.108 8.108 8.410 -0.302 RESID 98 (E): N 124.701 124.701 119.809 4.892 RESID 98 (E): HA 3.689 3.689 4.239 -0.550 RESID 98 (E): C 178.994 178.994 177.852 1.142 RESID 98 (E): CA 60.482 60.482 59.221 1.261 RESID 98 (E): CB 29.096 29.096 28.382 0.714 RESID 98 (E): H 8.229 8.229 8.906 -0.677 RESID 99 (Q): N 117.637 117.637 118.332 -0.695 RESID 99 (Q): HA 4.008 4.008 4.262 -0.254 RESID 99 (Q): C 176.402 176.402 177.285 -0.883 RESID 99 (Q): CA 58.127 58.127 58.331 -0.204 RESID 99 (Q): CB 28.135 28.135 29.241 -1.106 RESID 99 (Q): H 8.464 8.464 8.332 0.132 RESID 100 (Y): N 118.538 118.538 117.521 1.017 RESID 100 (Y): HA 4.512 4.512 4.640 -0.128 RESID 100 (Y): C 176.132 176.132 176.177 -0.045 RESID 100 (Y): CA 58.029 58.029 57.362 0.667 RESID 100 (Y): CB 39.600 39.600 39.966 -0.366 RESID 100 (Y): H 7.688 7.688 7.903 -0.215 RESID 101 (F): N 121.713 121.713 123.254 -1.541 RESID 101 (F): HA 4.098 4.098 4.364 -0.266 RESID 101 (F): C 173.115 173.115 174.160 -1.045 RESID 101 (F): CA 63.389 63.389 61.927 1.462 RESID 101 (F): CB 37.438 37.438 36.531 0.907 RESID 101 (F): H 7.916 7.916 9.138 -1.222 RESID 102 (P): HA 4.078 4.078 3.328 0.750 RESID 102 (P): C 179.371 179.371 178.197 1.174 RESID 102 (P): CA 67.173 67.173 65.525 1.648 RESID 102 (P): CB 30.497 30.497 30.291 0.206 RESID 103 (A): N 119.259 119.259 119.250 0.009 RESID 103 (A): HA 4.043 4.043 3.887 0.156 RESID 103 (A): C 180.693 180.693 179.774 0.919 RESID 103 (A): CA 54.322 54.322 54.497 -0.175 RESID 103 (A): CB 18.420 18.420 17.512 0.908 RESID 103 (A): H 8.030 8.030 8.156 -0.126 RESID 104 (L): N 121.207 121.207 116.872 4.335 RESID 104 (L): HA 4.164 4.164 4.201 -0.037 RESID 104 (L): C 179.295 179.295 178.579 0.716 RESID 104 (L): CA 58.235 58.235 56.425 1.810 RESID 104 (L): CB 41.154 41.154 42.172 -1.018 RESID 104 (L): H 7.161 7.161 7.541 -0.380 RESID 105 (Q): N 123.941 123.941 119.640 4.301 RESID 105 (Q): HA 3.451 3.451 4.138 -0.687 RESID 105 (Q): C 176.984 176.984 178.350 -1.366 RESID 105 (Q): CA 59.986 59.986 58.740 1.246 RESID 105 (Q): CB 27.878 27.878 28.625 -0.747 RESID 105 (Q): H 8.836 8.836 8.048 0.788 RESID 106 (K): N 119.943 119.943 120.276 -0.333 RESID 106 (K): HA 3.752 3.752 4.058 -0.306 RESID 106 (K): C 177.834 177.834 179.094 -1.260 RESID 106 (K): CA 60.337 60.337 59.727 0.610 RESID 106 (K): CB 32.380 32.380 32.530 -0.150 RESID 106 (K): H 7.692 7.692 8.424 -0.732 RESID 107 (F): N 117.769 117.769 118.343 -0.574 RESID 107 (F): HA 4.378 4.378 4.481 -0.103 RESID 107 (F): C 176.089 176.089 177.943 -1.854 RESID 107 (F): CA 60.327 60.327 61.021 -0.694 RESID 107 (F): CB 40.477 40.477 39.166 1.311 RESID 107 (F): H 7.514 7.514 7.774 -0.260 RESID 108 (T): N 112.966 112.966 116.958 -3.992 RESID 108 (T): HA 3.196 3.196 3.918 -0.722 RESID 108 (T): C 174.656 174.656 176.558 -1.902 RESID 108 (T): CA 67.885 67.885 67.117 0.768 RESID 108 (T): CB 69.292 69.292 68.674 0.618 RESID 108 (T): H 8.541 8.541 7.910 0.631 RESID 109 (V): N 118.515 118.515 121.765 -3.250 RESID 109 (V): HA 3.953 3.953 3.732 0.221 RESID 109 (V): C 178.009 178.009 177.787 0.222 RESID 109 (V): CA 65.110 65.110 66.956 -1.846 RESID 109 (V): CB 32.327 32.327 31.588 0.739 RESID 109 (V): H 8.065 8.065 7.672 0.393 RESID 110 (L): N 118.627 118.627 119.669 -1.042 RESID 110 (L): HA 4.157 4.157 3.932 0.225 RESID 110 (L): C 178.351 178.351 178.056 0.295 RESID 110 (L): CA 57.133 57.133 57.357 -0.224 RESID 110 (L): CB 40.985 40.985 41.767 -0.782 RESID 110 (L): H 7.224 7.224 7.584 -0.360 RESID 111 (D): N 119.092 119.092 119.886 -0.794 RESID 111 (D): HA 4.325 4.325 4.519 -0.194 RESID 111 (D): C 178.644 178.644 177.539 1.105 RESID 111 (D): CA 57.243 57.243 56.549 0.694 RESID 111 (D): CB 39.330 39.330 41.369 -2.039 RESID 111 (D): H 7.719 7.719 8.303 -0.584 RESID 112 (L): N 114.990 114.990 115.326 -0.336 RESID 112 (L): HA 4.044 4.044 4.666 -0.622 RESID 112 (L): C 177.936 177.936 177.847 0.089 RESID 112 (L): CA 55.507 55.507 55.041 0.466 RESID 112 (L): CB 42.142 42.142 43.301 -1.159 RESID 112 (L): H 7.306 7.306 8.218 -0.912 RESID 113 (G): N 108.097 108.097 107.806 0.291 RESID 113 (G): C 175.161 175.161 174.611 0.550 RESID 113 (G): CA 47.080 47.080 45.502 1.577 RESID 113 (G): H 6.651 6.651 7.695 -1.044 RESID 114 (M): N 119.916 119.916 118.494 1.422 RESID 114 (M): HA 4.441 4.441 4.511 -0.070 RESID 114 (M): C 174.467 174.467 175.816 -1.349 RESID 114 (M): CA 55.303 55.303 55.102 0.201 RESID 114 (M): CB 35.820 35.820 34.731 1.089 RESID 114 (M): H 8.107 8.107 7.690 0.417 RESID 115 (V): N 120.592 120.592 121.520 -0.928 RESID 115 (V): HA 3.723 3.723 4.306 -0.583 RESID 115 (V): C 173.084 173.084 174.268 -1.184 RESID 115 (V): CA 62.921 62.921 61.588 1.333 RESID 115 (V): CB 33.192 33.192 32.197 0.996 RESID 115 (V): H 7.414 7.414 8.302 -0.888 RESID 116 (L): N 128.303 128.303 129.470 -1.167 RESID 116 (L): HA 5.176 5.176 5.235 -0.059 RESID 116 (L): C 175.304 175.304 176.788 -1.484 RESID 116 (L): CA 53.335 53.335 54.271 -0.936 RESID 116 (L): CB 45.512 45.512 43.542 1.970 RESID 116 (L): H 7.872 7.872 8.616 -0.744 RESID 117 (L): N 129.470 129.470 124.881 4.589 RESID 117 (L): HA 4.922 4.922 4.752 0.170 RESID 117 (L): C 173.512 173.512 174.464 -0.952 RESID 117 (L): CA 51.061 51.061 52.830 -1.769 RESID 117 (L): CB 43.824 43.824 44.508 -0.684 RESID 117 (L): H 9.331 9.331 8.317 1.014 RESID 118 (P): HA 5.167 5.167 4.726 0.441 RESID 118 (P): C 176.784 176.784 176.155 0.629 RESID 118 (P): CA 61.019 61.019 62.708 -1.689 RESID 118 (P): CB 32.806 32.806 32.125 0.681 RESID 119 (V): N 114.345 114.345 117.182 -2.837 RESID 119 (V): HA 4.507 4.507 4.496 0.011 RESID 119 (V): C 174.881 174.881 174.975 -0.094 RESID 119 (V): CA 59.150 59.150 60.751 -1.601 RESID 119 (V): CB 36.847 36.847 32.566 4.281 RESID 119 (V): H 8.775 8.775 8.438 0.337 RESID 120 (A): N 121.458 121.458 118.496 2.962 RESID 120 (A): HA 4.335 4.335 4.355 -0.020 RESID 120 (A): C 177.637 177.637 175.638 1.999 RESID 120 (A): CA 52.662 52.662 52.262 0.400 RESID 120 (A): CB 19.817 19.817 19.169 0.648 RESID 120 (A): H 8.740 8.740 8.326 0.414 RESID 121 (S): N 106.201 106.201 115.021 -8.820 RESID 121 (S): HA 4.523 4.523 4.693 -0.170 RESID 121 (S): C 173.940 173.940 175.044 -1.104 RESID 121 (S): CA 56.668 56.668 56.553 0.115 RESID 121 (S): CB 66.057 66.057 65.645 0.412 RESID 121 (S): H 7.147 7.147 7.872 -0.725 RESID 122 (Q): N 120.942 120.942 123.156 -2.214 RESID 122 (Q): HA 4.063 4.063 4.042 0.021 RESID 122 (Q): C 178.350 178.350 177.688 0.662 RESID 122 (Q): CA 59.436 59.436 59.485 -0.049 RESID 122 (Q): CB 29.018 29.018 28.294 0.724 RESID 122 (Q): H 9.055 9.055 9.003 0.052 RESID 123 (M): N 118.978 118.978 117.385 1.593 RESID 123 (M): HA 3.947 3.947 4.252 -0.305 RESID 123 (M): C 179.161 179.161 178.361 0.800 RESID 123 (M): CA 58.802 58.802 59.416 -0.614 RESID 123 (M): CB 31.305 31.305 32.163 -0.858 RESID 123 (M): H 7.950 7.950 8.243 -0.293 RESID 124 (E): N 121.747 121.747 119.132 2.615 RESID 124 (E): HA 3.897 3.897 3.934 -0.037 RESID 124 (E): C 179.272 179.272 178.821 0.451 RESID 124 (E): CA 59.686 59.686 59.335 0.351 RESID 124 (E): CB 29.943 29.943 28.380 1.563 RESID 124 (E): H 7.729 7.729 7.905 -0.176 RESID 125 (A): N 121.208 121.208 123.227 -2.019 RESID 125 (A): HA 3.827 3.827 3.914 -0.087 RESID 125 (A): C 178.068 178.068 179.592 -1.524 RESID 125 (A): CA 54.330 54.330 55.636 -1.306 RESID 125 (A): CB 19.232 19.232 18.445 0.787 RESID 125 (A): H 8.083 8.083 7.727 0.356 RESID 126 (S): N 114.095 114.095 114.916 -0.821 RESID 126 (S): HA 3.527 3.527 4.111 -0.584 RESID 126 (S): C 175.129 175.129 176.896 -1.767 RESID 126 (S): CA 62.161 62.161 61.513 0.648 RESID 126 (S): CB 69.705 69.705 62.180 7.525 RESID 126 (S): H 7.975 7.975 7.927 0.048 RESID 127 (C): N 119.210 119.210 120.586 -1.376 RESID 127 (C): HA 3.819 3.819 4.317 -0.498 RESID 127 (C): C 177.016 177.016 176.916 0.100 RESID 127 (C): CA 62.351 62.351 62.977 -0.626 RESID 127 (C): CB 26.714 26.714 27.108 -0.394 RESID 127 (C): H 6.869 6.869 8.434 -1.565 RESID 128 (L): N 122.342 122.342 121.573 0.769 RESID 128 (L): HA 3.947 3.947 4.142 -0.195 RESID 128 (L): C 178.010 178.010 178.592 -0.582 RESID 128 (L): CA 57.860 57.860 57.690 0.170 RESID 128 (L): CB 41.951 41.951 42.400 -0.449 RESID 128 (L): H 7.527 7.527 8.611 -1.084 RESID 129 (V): N 119.021 119.021 119.057 -0.036 RESID 129 (V): HA 3.035 3.035 3.773 -0.738 RESID 129 (V): C 177.035 177.035 177.764 -0.729 RESID 129 (V): CA 67.656 67.656 66.299 1.357 RESID 129 (V): CB 30.898 30.898 31.739 -0.841 RESID 129 (V): H 8.360 8.360 8.734 -0.374 RESID 130 (I): N 117.913 117.913 120.155 -2.242 RESID 130 (I): HA 3.292 3.292 3.604 -0.312 RESID 130 (I): C 177.834 177.834 177.515 0.319 RESID 130 (I): CA 64.592 64.592 65.279 -0.687 RESID 130 (I): CB 36.970 36.970 37.669 -0.699 RESID 130 (I): H 7.331 7.331 7.781 -0.450 RESID 131 (Q): N 120.359 120.359 119.587 0.772 RESID 131 (Q): HA 3.846 3.846 3.958 -0.112 RESID 131 (Q): C 178.708 178.708 178.010 0.698 RESID 131 (Q): CA 59.310 59.310 58.936 0.374 RESID 131 (Q): CB 28.102 28.102 28.468 -0.366 RESID 131 (Q): H 7.505 7.505 7.932 -0.427 RESID 132 (L): N 120.310 120.310 120.254 0.056 RESID 132 (L): HA 3.848 3.848 4.114 -0.266 RESID 132 (L): C 179.854 179.854 178.435 1.419 RESID 132 (L): CA 57.975 57.975 57.669 0.306 RESID 132 (L): CB 41.902 41.902 42.035 -0.133 RESID 132 (L): H 8.270 8.270 7.428 0.842 RESID 133 (V): N 120.909 120.909 118.796 2.113 RESID 133 (V): HA 4.004 4.004 3.431 0.573 RESID 133 (V): C 178.791 178.791 178.554 0.237 RESID 133 (V): CA 58.026 58.026 66.540 -8.514 RESID 133 (V): CB 32.475 32.475 31.443 1.032 RESID 133 (V): H 8.162 8.162 7.464 0.698 RESID 134 (Q): N 120.073 120.073 120.140 -0.067 RESID 134 (Q): HA 3.943 3.943 3.900 0.043 RESID 134 (Q): C 178.374 178.374 177.902 0.472 RESID 134 (Q): CA 57.164 57.164 59.649 -2.485 RESID 134 (Q): CB 29.632 29.632 28.468 1.164 RESID 134 (Q): H 7.837 7.837 8.721 -0.884 RESID 135 (E): N 118.639 118.639 118.423 0.216 RESID 135 (E): HA 3.902 3.902 4.064 -0.162 RESID 135 (E): C 177.986 177.986 178.753 -0.767 RESID 135 (E): CA 58.266 58.266 58.727 -0.461 RESID 135 (E): CB 29.593 29.593 29.434 0.159 RESID 135 (E): H 7.989 7.989 7.670 0.319 RESID 136 (Q): N 118.352 118.352 116.361 1.991 RESID 136 (Q): HA 3.994 3.994 4.278 -0.284 RESID 136 (Q): C 176.807 176.807 177.465 -0.658 RESID 136 (Q): CA 56.762 56.762 57.696 -0.934 RESID 136 (Q): CB 28.835 28.835 29.378 -0.544 RESID 136 (Q): H 7.845 7.845 7.731 0.114 RESID 137 (T): N 113.953 113.953 114.965 -1.012 RESID 137 (T): HA 4.163 4.163 4.276 -0.113 RESID 137 (T): C 174.267 174.267 174.295 -0.028 RESID 137 (T): CA 64.611 64.611 63.619 0.992 RESID 137 (T): CB 69.280 69.280 69.559 -0.279 RESID 137 (T): H 7.847 7.847 7.904 -0.057 RESID 138 (K): N 122.289 122.289 123.038 -0.749 RESID 138 (K): C 176.119 176.119 176.346 -0.227 RESID 138 (K): CA 56.329 56.329 57.472 -1.143 RESID 138 (K): CB 32.891 32.891 33.315 -0.424 RESID 138 (K): H 7.607 7.607 7.804 -0.197 N HA C CA CB H RESID 3 (K): 1.803 -0.347 -1.673 0.276 -0.038 0.177 RESID 4 (N): -1.929 ----- -0.336 -0.499 3.437 -0.489 RESID 6 (P): ----- -0.135 0.378 -0.665 0.162 ----- RESID 7 (D): -1.626 -0.194 1.039 1.121 0.926 0.292 RESID 8 (D): 3.602 0.310 0.245 -0.888 1.585 -0.596 RESID 9 (T): 1.879 0.146 -0.680 -1.998 0.439 -0.247 RESID 10 (G): 3.067 ----- -1.185 -0.088 ----- 0.182 RESID 11 (P): ----- -0.337 0.373 0.813 1.569 ----- RESID 12 (V): -0.231 -0.611 -1.110 0.444 -0.496 -0.013 RESID 13 (H): 0.163 -0.407 -0.658 1.285 -0.229 0.298 RESID 14 (V): 10.261 -0.602 -0.550 0.042 0.131 -0.206 RESID 15 (P): ----- -0.618 -0.551 -0.855 -0.835 ----- RESID 16 (L): 8.268 -0.580 4.173 2.017 -1.227 0.908 RESID 17 (G): 5.504 ----- -0.779 1.032 ----- 0.868 RESID 18 (H): -3.578 0.490 -1.053 -1.085 0.564 -0.224 RESID 19 (I): -5.142 0.066 -0.618 -0.105 0.911 -0.078 RESID 20 (V): 0.944 0.298 -0.541 -0.259 0.327 -0.703 RESID 21 (A): 5.690 -0.230 -0.178 -0.474 1.189 0.647 RESID 22 (N): 3.474 -0.408 0.048 2.776 -0.815 0.038 RESID 23 (E): 1.802 -0.215 -1.480 -0.261 0.563 -0.500 RESID 24 (K): -0.215 -0.326 -1.082 -0.685 -1.462 0.075 RESID 25 (W): -1.638 -0.140 0.659 -1.580 0.541 -0.269 RESID 26 (R): 8.797 -0.971 1.158 2.288 -0.377 0.452 RESID 27 (G): 8.338 ----- 0.034 0.872 ----- 1.446 RESID 28 (S): 0.450 -0.103 -0.230 1.593 1.042 0.541 RESID 29 (Q): 2.441 -0.185 0.297 1.731 -0.377 0.274 RESID 30 (L): -2.582 -0.325 -0.995 1.347 1.459 0.541 RESID 31 (A): 0.107 -0.299 -0.021 0.298 0.489 -0.580 RESID 32 (Q): 0.876 -0.241 0.342 0.389 0.013 0.414 RESID 33 (E): -2.590 -0.013 -0.739 -1.225 -0.296 -0.235 RESID 34 (M): -2.309 -0.050 -1.052 -1.315 1.466 -1.304 RESID 35 (Q): 1.466 -0.301 -1.410 0.585 0.474 -0.301 RESID 36 (G): 2.412 ----- -0.687 -0.397 ----- -0.435 RESID 37 (K): 0.888 -0.274 -1.129 0.664 0.152 0.106 RESID 38 (I): -2.092 -0.205 -1.058 -0.084 1.004 0.219 RESID 39 (K): 0.439 -0.110 -0.267 -0.354 -0.450 -1.455 RESID 40 (L): -1.132 -0.357 1.127 0.989 -1.382 -0.028 RESID 41 (I): 0.622 -0.133 0.211 0.432 -0.580 -0.705 RESID 42 (F): 3.205 0.421 0.881 1.101 -0.370 0.087 RESID 43 (E): -0.735 -0.071 0.142 -0.264 -0.519 -0.436 RESID 44 (D): -0.480 0.086 0.402 -0.584 1.816 0.038 RESID 45 (G): -2.703 ----- 0.056 1.276 ----- 0.130 RESID 46 (L): -3.240 0.042 0.851 -1.293 1.102 -0.511 RESID 47 (T): 0.937 -0.102 ----- 4.012 ----- 0.434 RESID 48 (P): ----- -0.119 ----- -0.107 -1.162 ----- RESID 49 (D): -0.998 0.002 -1.264 3.237 1.473 -0.033 RESID 50 (F): -6.184 0.133 0.955 -1.022 -0.526 -0.453 RESID 51 (Y): 1.477 -0.217 -1.058 1.710 0.140 1.399 RESID 52 (L): -5.499 0.006 -0.346 -1.250 0.035 -0.601 RESID 53 (S): 2.305 -0.248 -0.309 -0.910 -0.098 0.761 RESID 54 (N): -3.865 0.018 -0.140 1.042 0.317 -0.189 RESID 55 (R): -3.785 0.000 0.785 -0.017 -1.144 -0.069 RESID 56 (C): 4.065 0.176 -0.035 1.298 -1.262 -0.900 RESID 57 (C): 4.016 0.565 -11.282 -1.580 1.535 0.462 RESID 58 (I): -1.123 0.039 1.548 -1.460 -0.357 0.542 RESID 59 (L): 4.262 0.077 -2.321 0.691 -3.448 0.722 RESID 60 (Y): 2.972 0.543 0.192 -2.018 2.153 2.101 RESID 61 (V): 4.921 -0.017 -0.411 1.243 -2.607 0.378 RESID 62 (T): 2.349 -0.722 -0.282 0.873 0.132 0.242 RESID 63 (E): -5.663 -0.020 -0.225 0.032 1.140 0.650 RESID 64 (A): -1.755 -0.075 1.119 0.053 -0.236 -0.543 RESID 65 (D): 1.856 -0.508 -0.743 1.180 0.208 -0.501 RESID 66 (L): -2.850 -0.169 0.629 -0.670 -0.294 -0.072 RESID 67 (V): 1.545 -0.567 1.109 -0.854 0.234 0.213 RESID 68 (A): -0.163 -0.642 1.904 2.038 -1.579 -0.288 RESID 69 (G): -2.767 ----- -1.460 0.112 ----- -1.685 RESID 70 (N): 0.261 0.300 2.226 -2.134 0.572 -0.025 RESID 71 (G): 7.711 ----- 2.168 2.679 ----- 0.856 RESID 72 (Y): -3.914 -0.291 -0.931 -0.342 -1.928 0.136 RESID 73 (R): -0.210 -0.603 -0.153 -0.523 -0.765 -1.404 RESID 74 (K): -0.870 -0.297 0.601 0.582 -0.058 -0.735 RESID 75 (R): -1.460 -0.194 -1.575 0.445 1.543 -0.654 RESID 76 (L): -0.437 -0.405 -0.253 1.884 -0.930 -0.606 RESID 77 (V): -1.767 -0.287 -0.523 -0.012 0.262 0.337 RESID 78 (R): -0.181 -0.104 0.745 0.143 0.316 -0.677 RESID 79 (V): -0.816 -0.229 0.575 0.442 -0.190 0.020 RESID 80 (R): 3.979 -0.005 -0.052 -0.908 -0.665 0.465 RESID 81 (N): -0.430 0.062 -1.862 -2.376 -0.524 -0.319 RESID 82 (S): 2.197 0.221 0.185 -1.942 1.040 -0.452 RESID 83 (N): 1.564 -0.263 2.151 0.854 0.228 -0.000 RESID 84 (N): -1.518 -0.420 -0.630 1.091 0.491 0.124 RESID 85 (L): -2.638 0.006 -2.089 -1.441 2.336 -0.614 RESID 86 (K): 5.337 -0.253 -0.366 -0.551 1.096 -0.745 RESID 87 (G): 3.582 ----- -0.685 1.684 ----- 0.663 RESID 88 (I): 6.833 -0.580 -0.828 0.125 -0.843 -0.281 RESID 89 (V): 1.390 0.278 -0.864 -0.249 -0.805 -0.048 RESID 90 (V): 2.030 0.668 -0.915 -1.347 0.524 0.470 RESID 91 (V): -2.278 0.776 -1.100 -2.770 -0.029 -0.250 RESID 92 (E): 0.765 -0.315 -1.704 0.887 -2.088 -0.849 RESID 93 (K): 6.688 -0.230 -2.612 -1.287 0.827 0.304 RESID 94 (T): 0.212 0.005 0.328 -4.037 1.583 -0.754 RESID 95 (R): 1.523 -0.735 2.273 2.568 -1.854 0.638 RESID 96 (M): -4.582 -0.219 0.183 -0.200 -0.510 -0.348 RESID 97 (S): -3.530 0.421 0.924 -3.065 2.932 -0.302 RESID 98 (E): 4.892 -0.550 1.142 1.261 0.714 -0.677 RESID 99 (Q): -0.695 -0.254 -0.883 -0.204 -1.106 0.132 RESID 100 (Y): 1.017 -0.128 -0.045 0.667 -0.366 -0.215 RESID 101 (F): -1.541 -0.266 -1.045 1.462 0.907 -1.222 RESID 102 (P): ----- 0.750 1.174 1.648 0.206 ----- RESID 103 (A): 0.009 0.156 0.919 -0.175 0.908 -0.126 RESID 104 (L): 4.335 -0.037 0.716 1.810 -1.018 -0.380 RESID 105 (Q): 4.301 -0.687 -1.366 1.246 -0.747 0.788 RESID 106 (K): -0.333 -0.306 -1.260 0.610 -0.150 -0.732 RESID 107 (F): -0.574 -0.103 -1.854 -0.694 1.311 -0.260 RESID 108 (T): -3.992 -0.722 -1.902 0.768 0.618 0.631 RESID 109 (V): -3.250 0.221 0.222 -1.846 0.739 0.393 RESID 110 (L): -1.042 0.225 0.295 -0.224 -0.782 -0.360 RESID 111 (D): -0.794 -0.194 1.105 0.694 -2.039 -0.584 RESID 112 (L): -0.336 -0.622 0.089 0.466 -1.159 -0.912 RESID 113 (G): 0.291 ----- 0.550 1.577 ----- -1.044 RESID 114 (M): 1.422 -0.070 -1.349 0.201 1.089 0.417 RESID 115 (V): -0.928 -0.583 -1.184 1.333 0.996 -0.888 RESID 116 (L): -1.167 -0.059 -1.484 -0.936 1.970 -0.744 RESID 117 (L): 4.589 0.170 -0.952 -1.769 -0.684 1.014 RESID 118 (P): ----- 0.441 0.629 -1.689 0.681 ----- RESID 119 (V): -2.837 0.011 -0.094 -1.601 4.281 0.337 RESID 120 (A): 2.962 -0.020 1.999 0.400 0.648 0.414 RESID 121 (S): -8.820 -0.170 -1.104 0.115 0.412 -0.725 RESID 122 (Q): -2.214 0.021 0.662 -0.049 0.724 0.052 RESID 123 (M): 1.593 -0.305 0.800 -0.614 -0.858 -0.293 RESID 124 (E): 2.615 -0.037 0.451 0.351 1.563 -0.176 RESID 125 (A): -2.019 -0.087 -1.524 -1.306 0.787 0.356 RESID 126 (S): -0.821 -0.584 -1.767 0.648 7.525 0.048 RESID 127 (C): -1.376 -0.498 0.100 -0.626 -0.394 -1.565 RESID 128 (L): 0.769 -0.195 -0.582 0.170 -0.449 -1.084 RESID 129 (V): -0.036 -0.738 -0.729 1.357 -0.841 -0.374 RESID 130 (I): -2.242 -0.312 0.319 -0.687 -0.699 -0.450 RESID 131 (Q): 0.772 -0.112 0.698 0.374 -0.366 -0.427 RESID 132 (L): 0.056 -0.266 1.419 0.306 -0.133 0.842 RESID 133 (V): 2.113 0.573 0.237 -8.514 1.032 0.698 RESID 134 (Q): -0.067 0.043 0.472 -2.485 1.164 -0.884 RESID 135 (E): 0.216 -0.162 -0.767 -0.461 0.159 0.319 RESID 136 (Q): 1.991 -0.284 -0.658 -0.934 -0.544 0.114 RESID 137 (T): -1.012 -0.113 -0.028 0.992 -0.279 -0.057 RESID 138 (K): -0.749 ----- -0.227 -1.143 -0.424 -0.197 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 130 Average Difference: -0.454 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 143 Average Difference: 0.142 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.452 ppm Count: 134 Average Difference: 0.228 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 136 Average Difference: 0.012 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 126 Average Difference: -0.207 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 130 Average Difference: 0.093 +/- 0.624 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.078 123.078 123.381 -0.303 RESID 2 (E): HA 4.160 4.160 4.471 -0.311 RESID 2 (E): C 175.765 175.765 176.418 -0.653 RESID 2 (E): CA 56.353 56.353 56.443 -0.090 RESID 2 (E): CB 30.041 30.041 30.309 -0.268 RESID 2 (E): H 8.313 8.313 8.417 -0.104 RESID 3 (K): N 124.091 124.091 125.276 -1.185 RESID 3 (K): HA 4.013 4.013 4.436 -0.423 RESID 3 (K): C 174.713 174.713 176.555 -1.842 RESID 3 (K): CA 56.240 56.240 56.620 -0.379 RESID 3 (K): CB 33.400 33.400 33.668 -0.268 RESID 3 (K): H 8.243 8.243 8.975 -0.732 RESID 4 (N): N 121.184 121.184 113.763 7.421 RESID 4 (N): C 172.940 172.940 173.092 -0.152 RESID 4 (N): CA 50.404 50.404 53.801 -3.397 RESID 4 (N): CB 41.212 41.212 37.932 3.280 RESID 4 (N): H 8.086 8.086 8.384 -0.298 RESID 6 (P): HA 4.222 4.222 4.278 -0.056 RESID 6 (P): C 176.390 176.390 175.776 0.614 RESID 6 (P): CA 63.267 63.267 64.306 -1.039 RESID 6 (P): CB 32.008 32.008 31.309 0.699 RESID 7 (D): N 120.412 120.412 123.275 -2.863 RESID 7 (D): HA 4.402 4.402 4.604 -0.202 RESID 7 (D): C 175.911 175.911 175.518 0.393 RESID 7 (D): CA 54.248 54.248 53.073 1.175 RESID 7 (D): CB 41.210 41.210 40.778 0.432 RESID 7 (D): H 8.175 8.175 7.949 0.226 RESID 8 (D): N 121.448 121.448 119.209 2.239 RESID 8 (D): HA 4.554 4.554 4.214 0.340 RESID 8 (D): C 176.334 176.334 176.377 -0.043 RESID 8 (D): CA 54.240 54.240 56.640 -2.400 RESID 8 (D): CB 41.354 41.354 39.865 1.489 RESID 8 (D): H 8.080 8.080 8.486 -0.406 RESID 9 (T): N 114.376 114.376 115.973 -1.597 RESID 9 (T): HA 4.170 4.170 3.992 0.178 RESID 9 (T): C 174.565 174.565 174.064 0.501 RESID 9 (T): CA 62.018 62.018 63.955 -1.937 RESID 9 (T): CB 69.655 69.655 67.872 1.783 RESID 9 (T): H 7.982 7.982 8.339 -0.357 RESID 10 (G): N 111.726 111.726 107.758 3.968 RESID 10 (G): C 171.287 171.287 172.484 -1.197 RESID 10 (G): CA 44.627 44.627 44.564 0.063 RESID 10 (G): H 8.051 8.051 7.983 0.068 RESID 11 (P): HA 4.298 4.298 4.764 -0.466 RESID 11 (P): C 176.417 176.417 175.981 0.436 RESID 11 (P): CA 63.173 63.173 62.762 0.411 RESID 11 (P): CB 32.419 32.419 32.956 -0.537 RESID 12 (V): N 120.990 120.990 122.958 -1.968 RESID 12 (V): HA 3.757 3.757 4.066 -0.309 RESID 12 (V): C 174.604 174.604 176.590 -1.986 RESID 12 (V): CA 61.747 61.747 63.434 -1.687 RESID 12 (V): CB 33.506 33.506 32.275 1.231 RESID 12 (V): H 7.667 7.667 8.556 -0.889 RESID 13 (H): N 123.020 123.020 119.586 3.434 RESID 13 (H): HA 4.387 4.387 4.680 -0.293 RESID 13 (H): C 173.601 173.601 174.201 -0.600 RESID 13 (H): CA 55.731 55.731 56.407 -0.676 RESID 13 (H): CB 30.039 30.039 30.302 -0.263 RESID 13 (H): H 8.088 8.088 8.170 -0.082 RESID 14 (V): N 126.633 126.633 115.447 11.186 RESID 14 (V): HA 3.941 3.941 4.556 -0.615 RESID 14 (V): C 173.591 173.591 174.297 -0.706 RESID 14 (V): CA 59.095 59.095 59.250 -0.155 RESID 14 (V): CB 32.976 32.976 31.617 1.359 RESID 14 (V): H 8.128 8.128 7.620 0.508 RESID 15 (P): HA 4.042 4.042 4.419 -0.377 RESID 15 (P): C 175.581 175.581 176.768 -1.187 RESID 15 (P): CA 62.314 62.314 63.859 -1.545 RESID 15 (P): CB 31.352 31.352 32.211 -0.859 RESID 16 (L): N 122.170 122.170 120.271 1.899 RESID 16 (L): HA 4.073 4.073 4.400 -0.327 RESID 16 (L): C 180.683 180.683 176.235 4.448 RESID 16 (L): CA 56.442 56.442 54.939 1.503 RESID 16 (L): CB 41.855 41.855 43.252 -1.397 RESID 16 (L): H 8.070 8.070 7.683 0.387 RESID 17 (G): N 114.931 114.931 110.955 3.976 RESID 17 (G): C 173.075 173.075 173.086 -0.011 RESID 17 (G): CA 45.757 45.757 45.239 0.518 RESID 17 (G): H 9.325 9.325 7.893 1.432 RESID 18 (H): N 117.638 117.638 117.771 -0.133 RESID 18 (H): HA 5.386 5.386 4.950 0.436 RESID 18 (H): C 173.186 173.186 174.062 -0.876 RESID 18 (H): CA 54.007 54.007 53.809 0.198 RESID 18 (H): CB 31.691 31.691 32.240 -0.549 RESID 18 (H): H 7.803 7.803 7.131 0.672 RESID 19 (I): N 114.669 114.669 120.272 -5.603 RESID 19 (I): HA 4.372 4.372 4.282 0.090 RESID 19 (I): C 174.449 174.449 174.661 -0.212 RESID 19 (I): CA 60.368 60.368 60.442 -0.074 RESID 19 (I): CB 42.044 42.044 41.360 0.684 RESID 19 (I): H 8.059 8.059 8.318 -0.259 RESID 20 (V): N 124.211 124.211 124.363 -0.152 RESID 20 (V): HA 4.730 4.730 5.048 -0.318 RESID 20 (V): C 174.104 174.104 175.035 -0.931 RESID 20 (V): CA 61.322 61.322 60.363 0.959 RESID 20 (V): CB 33.255 33.255 32.743 0.512 RESID 20 (V): H 7.525 7.525 8.138 -0.613 RESID 21 (A): N 131.125 131.125 130.619 0.506 RESID 21 (A): HA 5.095 5.095 5.370 -0.275 RESID 21 (A): C 175.389 175.389 175.917 -0.528 RESID 21 (A): CA 49.175 49.175 49.340 -0.165 RESID 21 (A): CB 24.297 24.297 22.420 1.877 RESID 21 (A): H 9.395 9.395 9.276 0.119 RESID 22 (N): N 120.999 120.999 120.299 0.700 RESID 22 (N): HA 4.805 4.805 4.917 -0.112 RESID 22 (N): C 176.336 176.336 176.072 0.264 RESID 22 (N): CA 54.289 54.289 52.969 1.320 RESID 22 (N): CB 39.822 39.822 40.228 -0.406 RESID 22 (N): H 8.345 8.345 8.027 0.318 RESID 23 (E): N 128.726 128.726 124.663 4.063 RESID 23 (E): HA 3.927 3.927 3.970 -0.043 RESID 23 (E): C 176.348 176.348 177.722 -1.374 RESID 23 (E): CA 59.171 59.171 60.300 -1.129 RESID 23 (E): CB 30.365 30.365 29.849 0.516 RESID 23 (E): H 7.951 7.951 8.308 -0.357 RESID 24 (K): N 119.166 119.166 118.965 0.201 RESID 24 (K): HA 3.895 3.895 4.203 -0.308 RESID 24 (K): C 176.782 176.782 177.658 -0.876 RESID 24 (K): CA 58.379 58.379 58.771 -0.392 RESID 24 (K): CB 30.846 30.846 32.365 -1.519 RESID 24 (K): H 8.583 8.583 8.264 0.319 RESID 25 (W): N 118.053 118.053 118.343 -0.290 RESID 25 (W): HA 4.326 4.326 4.545 -0.219 RESID 25 (W): C 177.280 177.280 175.985 1.295 RESID 25 (W): CA 56.722 56.722 57.394 -0.672 RESID 25 (W): CB 29.506 29.506 28.663 0.843 RESID 25 (W): H 8.169 8.169 8.390 -0.221 RESID 26 (R): N 127.838 127.838 120.669 7.169 RESID 26 (R): HA 3.302 3.302 4.321 -1.019 RESID 26 (R): C 177.506 177.506 177.861 -0.355 RESID 26 (R): CA 59.147 59.147 58.492 0.655 RESID 26 (R): CB 29.305 29.305 30.501 -1.196 RESID 26 (R): H 7.879 7.879 7.402 0.477 RESID 27 (G): N 116.455 116.455 109.086 7.369 RESID 27 (G): C 174.037 174.037 173.489 0.548 RESID 27 (G): CA 45.513 45.513 44.675 0.839 RESID 27 (G): H 8.968 8.968 8.485 0.483 RESID 28 (S): N 115.316 115.316 115.121 0.195 RESID 28 (S): HA 4.357 4.357 4.434 -0.077 RESID 28 (S): C 174.705 174.705 175.042 -0.337 RESID 28 (S): CA 58.055 58.055 55.917 2.138 RESID 28 (S): CB 65.852 65.852 64.826 1.026 RESID 28 (S): H 7.718 7.718 7.756 -0.038 RESID 29 (Q): N 124.252 124.252 123.149 1.103 RESID 29 (Q): HA 3.940 3.940 3.895 0.045 RESID 29 (Q): C 178.221 178.221 177.708 0.513 RESID 29 (Q): CA 59.678 59.678 59.088 0.590 RESID 29 (Q): CB 27.932 27.932 28.179 -0.247 RESID 29 (Q): H 8.987 8.987 8.805 0.182 RESID 30 (L): N 119.516 119.516 119.963 -0.447 RESID 30 (L): HA 3.649 3.649 4.055 -0.406 RESID 30 (L): C 177.674 177.674 178.722 -1.048 RESID 30 (L): CA 59.240 59.240 57.777 1.463 RESID 30 (L): CB 42.377 42.377 41.233 1.145 RESID 30 (L): H 8.469 8.469 7.888 0.581 RESID 31 (A): N 118.887 118.887 119.717 -0.830 RESID 31 (A): HA 3.787 3.787 3.919 -0.132 RESID 31 (A): C 179.914 179.914 179.879 0.035 RESID 31 (A): CA 55.346 55.346 54.670 0.676 RESID 31 (A): CB 18.725 18.725 18.306 0.419 RESID 31 (A): H 7.965 7.965 7.642 0.323 RESID 32 (Q): N 119.187 119.187 118.414 0.773 RESID 32 (Q): HA 3.874 3.874 3.982 -0.108 RESID 32 (Q): C 179.160 179.160 178.643 0.517 RESID 32 (Q): CA 59.072 59.072 58.855 0.217 RESID 32 (Q): CB 28.676 28.676 28.658 0.018 RESID 32 (Q): H 8.292 8.292 7.798 0.494 RESID 33 (E): N 117.845 117.845 119.181 -1.336 RESID 33 (E): HA 3.932 3.932 4.113 -0.181 RESID 33 (E): C 178.487 178.487 179.106 -0.619 RESID 33 (E): CA 57.948 57.948 59.024 -1.076 RESID 33 (E): CB 29.221 29.221 29.761 -0.540 RESID 33 (E): H 8.157 8.157 7.626 0.531 RESID 34 (M): N 116.546 116.546 117.743 -1.197 RESID 34 (M): HA 3.911 3.911 4.055 -0.144 RESID 34 (M): C 176.992 176.992 178.159 -1.167 RESID 34 (M): CA 58.485 58.485 57.389 1.096 RESID 34 (M): CB 34.045 34.045 31.145 2.900 RESID 34 (M): H 7.452 7.452 7.726 -0.274 RESID 35 (Q): N 118.259 118.259 117.174 1.085 RESID 35 (Q): HA 4.219 4.219 4.585 -0.366 RESID 35 (Q): C 176.544 176.544 178.217 -1.673 RESID 35 (Q): CA 58.039 58.039 57.196 0.843 RESID 35 (Q): CB 28.381 28.381 28.683 -0.302 RESID 35 (Q): H 7.605 7.605 7.714 -0.109 RESID 36 (G): N 110.354 110.354 105.455 4.899 RESID 36 (G): C 174.291 174.291 174.043 0.248 RESID 36 (G): CA 45.517 45.517 45.391 0.126 RESID 36 (G): H 8.178 8.178 8.663 -0.485 RESID 37 (K): N 119.406 119.406 119.010 0.396 RESID 37 (K): HA 4.254 4.254 4.453 -0.199 RESID 37 (K): C 175.387 175.387 175.841 -0.454 RESID 37 (K): CA 57.173 57.173 56.521 0.652 RESID 37 (K): CB 35.261 35.261 35.477 -0.216 RESID 37 (K): H 7.837 7.837 7.604 0.233 RESID 38 (I): N 118.201 118.201 120.383 -2.182 RESID 38 (I): HA 4.138 4.138 4.373 -0.235 RESID 38 (I): C 172.937 172.937 173.591 -0.654 RESID 38 (I): CA 59.055 59.055 59.451 -0.396 RESID 38 (I): CB 41.631 41.631 41.062 0.569 RESID 38 (I): H 7.821 7.821 8.317 -0.496 RESID 39 (K): N 122.826 122.826 122.460 0.366 RESID 39 (K): HA 4.187 4.187 4.518 -0.331 RESID 39 (K): C 174.751 174.751 174.619 0.132 RESID 39 (K): CA 55.865 55.865 54.942 0.923 RESID 39 (K): CB 33.007 33.007 33.638 -0.631 RESID 39 (K): H 7.126 7.126 8.665 -1.539 RESID 40 (L): N 124.298 124.298 122.042 2.256 RESID 40 (L): HA 4.667 4.667 5.227 -0.560 RESID 40 (L): C 176.473 176.473 175.882 0.591 RESID 40 (L): CA 54.607 54.607 53.585 1.022 RESID 40 (L): CB 44.102 44.102 45.943 -1.841 RESID 40 (L): H 8.102 8.102 8.213 -0.111 RESID 41 (I): N 124.128 124.128 121.939 2.189 RESID 41 (I): HA 4.092 4.092 4.077 0.015 RESID 41 (I): C 174.360 174.360 174.773 -0.413 RESID 41 (I): CA 60.208 60.208 59.813 0.395 RESID 41 (I): CB 40.867 40.867 40.327 0.540 RESID 41 (I): H 8.208 8.208 9.103 -0.895 RESID 42 (F): N 125.226 125.226 125.515 -0.289 RESID 42 (F): HA 5.501 5.501 5.302 0.199 RESID 42 (F): C 176.313 176.313 176.261 0.052 RESID 42 (F): CA 57.720 57.720 56.778 0.942 RESID 42 (F): CB 41.630 41.630 39.975 1.655 RESID 42 (F): H 8.636 8.636 8.397 0.239 RESID 43 (E): N 121.397 121.397 124.063 -2.666 RESID 43 (E): HA 4.643 4.643 4.732 -0.089 RESID 43 (E): C 175.211 175.211 175.280 -0.069 RESID 43 (E): CA 55.131 55.131 54.925 0.206 RESID 43 (E): CB 33.367 33.367 33.718 -0.351 RESID 43 (E): H 8.589 8.589 9.066 -0.477 RESID 44 (D): N 124.759 124.759 124.748 0.011 RESID 44 (D): HA 4.708 4.708 4.614 0.094 RESID 44 (D): C 177.308 177.308 176.770 0.538 RESID 44 (D): CA 53.737 53.737 54.868 -1.131 RESID 44 (D): CB 42.365 42.365 41.258 1.107 RESID 44 (D): H 8.729 8.729 8.636 0.093 RESID 45 (G): N 108.414 108.414 109.683 -1.269 RESID 45 (G): C 174.426 174.426 174.555 -0.129 RESID 45 (G): CA 46.367 46.367 44.778 1.589 RESID 45 (G): H 8.564 8.564 8.537 0.027 RESID 46 (L): N 119.025 119.025 121.039 -2.014 RESID 46 (L): HA 4.356 4.356 4.174 0.182 RESID 46 (L): C 177.414 177.414 176.922 0.492 RESID 46 (L): CA 54.189 54.189 55.730 -1.541 RESID 46 (L): CB 43.853 43.853 42.352 1.501 RESID 46 (L): H 7.130 7.130 7.771 -0.641 RESID 47 (T): N 117.926 117.926 117.501 0.425 RESID 47 (T): HA 4.326 4.326 4.476 -0.150 RESID 47 (T): CA 67.458 67.458 63.633 3.825 RESID 47 (T): H 9.042 9.042 8.557 0.485 RESID 48 (P): HA 4.163 4.163 4.378 -0.215 RESID 48 (P): CA 62.301 62.301 62.993 -0.693 RESID 48 (P): CB 31.524 31.524 32.389 -0.865 RESID 49 (D): N 116.671 116.671 118.028 -1.357 RESID 49 (D): HA 4.336 4.336 4.443 -0.107 RESID 49 (D): C 174.082 174.082 175.570 -1.488 RESID 49 (D): CA 58.985 58.985 56.783 2.202 RESID 49 (D): CB 43.773 43.773 42.514 1.259 RESID 49 (D): H 7.731 7.731 8.098 -0.367 RESID 50 (F): N 109.227 109.227 116.055 -6.828 RESID 50 (F): HA 5.488 5.488 5.555 -0.067 RESID 50 (F): C 175.293 175.293 174.635 0.658 RESID 50 (F): CA 55.516 55.516 56.306 -0.791 RESID 50 (F): CB 43.280 43.280 42.939 0.341 RESID 50 (F): H 7.324 7.324 7.588 -0.264 RESID 51 (Y): N 122.688 122.688 122.010 0.678 RESID 51 (Y): HA 4.717 4.717 4.912 -0.195 RESID 51 (Y): C 174.427 174.427 174.938 -0.511 RESID 51 (Y): CA 59.097 59.097 57.645 1.452 RESID 51 (Y): CB 39.893 39.893 40.008 -0.115 RESID 51 (Y): H 9.944 9.944 9.426 0.518 RESID 52 (L): N 121.948 121.948 127.668 -5.720 RESID 52 (L): HA 4.231 4.231 4.414 -0.183 RESID 52 (L): C 175.771 175.771 176.562 -0.791 RESID 52 (L): CA 55.320 55.320 56.315 -0.995 RESID 52 (L): CB 42.874 42.874 43.254 -0.380 RESID 52 (L): H 8.225 8.225 8.319 -0.094 RESID 53 (S): N 111.729 111.729 110.757 0.972 RESID 53 (S): HA 4.267 4.267 4.693 -0.426 RESID 53 (S): C 173.134 173.134 172.796 0.338 RESID 53 (S): CA 56.843 56.843 57.601 -0.758 RESID 53 (S): CB 64.642 64.642 65.005 -0.363 RESID 53 (S): H 8.487 8.487 7.667 0.820 RESID 54 (N): N 116.204 116.204 120.268 -4.064 RESID 54 (N): HA 4.388 4.388 4.848 -0.460 RESID 54 (N): C 175.095 175.095 175.173 -0.078 RESID 54 (N): CA 55.905 55.905 54.735 1.170 RESID 54 (N): CB 37.761 37.761 38.258 -0.497 RESID 54 (N): H 8.682 8.682 8.717 -0.035 RESID 55 (R): N 112.605 112.605 117.204 -4.599 RESID 55 (R): HA 4.607 4.607 4.844 -0.237 RESID 55 (R): C 175.506 175.506 174.628 0.878 RESID 55 (R): CA 55.586 55.586 56.249 -0.663 RESID 55 (R): CB 31.688 31.688 32.274 -0.586 RESID 55 (R): H 7.783 7.783 7.422 0.361 RESID 56 (C): N 122.261 122.261 116.761 5.500 RESID 56 (C): HA 5.194 5.194 5.478 -0.284 RESID 56 (C): C 172.619 172.619 172.626 -0.007 RESID 56 (C): CA 58.099 58.099 57.301 0.798 RESID 56 (C): CB 28.338 28.338 30.567 -2.229 RESID 56 (C): H 7.379 7.379 8.482 -1.103 RESID 57 (C): N 124.705 124.705 117.311 7.394 RESID 57 (C): HA 5.380 5.380 5.006 0.374 RESID 57 (C): C 160.640 160.640 172.287 -11.647 RESID 57 (C): CA 54.521 54.521 55.516 -0.995 RESID 57 (C): CB 32.506 32.506 31.252 1.254 RESID 57 (C): H 8.980 8.980 9.000 -0.020 RESID 58 (I): N 118.279 118.279 119.784 -1.505 RESID 58 (I): HA 5.181 5.181 4.922 0.259 RESID 58 (I): C 175.707 175.707 174.067 1.640 RESID 58 (I): CA 58.535 58.535 59.862 -1.327 RESID 58 (I): CB 41.538 41.538 42.851 -1.313 RESID 58 (I): H 8.960 8.960 8.351 0.609 RESID 59 (L): N 130.422 130.422 125.383 5.039 RESID 59 (L): HA 4.716 4.716 4.869 -0.153 RESID 59 (L): C 172.275 172.275 174.255 -1.980 RESID 59 (L): CA 53.756 53.756 53.526 0.230 RESID 59 (L): CB 42.530 42.530 45.876 -3.346 RESID 59 (L): H 9.078 9.078 8.401 0.677 RESID 60 (Y): N 129.820 129.820 128.059 1.761 RESID 60 (Y): HA 5.110 5.110 4.660 0.450 RESID 60 (Y): C 174.911 174.911 174.245 0.666 RESID 60 (Y): CA 56.689 56.689 57.936 -1.247 RESID 60 (Y): CB 41.643 41.643 38.634 3.009 RESID 60 (Y): H 10.120 10.120 8.814 1.306 RESID 61 (V): N 132.504 132.504 127.744 4.760 RESID 61 (V): HA 4.232 4.232 4.112 0.120 RESID 61 (V): C 174.433 174.433 174.167 0.266 RESID 61 (V): CA 61.641 61.641 60.279 1.362 RESID 61 (V): CB 33.305 33.305 35.579 -2.274 RESID 61 (V): H 8.903 8.903 8.753 0.150 RESID 62 (T): N 116.863 116.863 115.110 1.753 RESID 62 (T): HA 4.024 4.024 4.580 -0.556 RESID 62 (T): C 175.118 175.118 175.314 -0.196 RESID 62 (T): CA 60.650 60.650 59.381 1.269 RESID 62 (T): CB 72.134 72.134 71.823 0.311 RESID 62 (T): H 8.559 8.559 8.100 0.459 RESID 63 (E): N 120.767 120.767 126.086 -5.319 RESID 63 (E): HA 3.776 3.776 3.731 0.045 RESID 63 (E): C 177.194 177.194 177.334 -0.140 RESID 63 (E): CA 60.496 60.496 60.764 -0.268 RESID 63 (E): CB 30.709 30.709 29.498 1.210 RESID 63 (E): H 9.165 9.165 8.372 0.793 RESID 64 (A): N 119.167 119.167 120.759 -1.592 RESID 64 (A): HA 3.998 3.998 3.987 0.011 RESID 64 (A): C 180.477 180.477 179.987 0.490 RESID 64 (A): CA 54.912 54.912 54.860 0.052 RESID 64 (A): CB 17.899 17.899 18.161 -0.262 RESID 64 (A): H 7.919 7.919 8.434 -0.515 RESID 65 (D): N 119.995 119.995 117.632 2.363 RESID 65 (D): HA 4.026 4.026 4.281 -0.255 RESID 65 (D): C 177.891 177.891 178.007 -0.116 RESID 65 (D): CA 57.412 57.412 57.361 0.051 RESID 65 (D): CB 41.112 41.112 40.535 0.577 RESID 65 (D): H 7.851 7.851 8.523 -0.672 RESID 66 (L): N 118.585 118.585 120.571 -1.986 RESID 66 (L): HA 3.813 3.813 4.127 -0.314 RESID 66 (L): C 178.892 178.892 177.867 1.025 RESID 66 (L): CA 56.943 56.943 57.719 -0.777 RESID 66 (L): CB 41.700 41.700 42.275 -0.575 RESID 66 (L): H 7.210 7.210 7.690 -0.480 RESID 67 (V): N 117.714 117.714 116.751 0.963 RESID 67 (V): HA 3.088 3.088 3.749 -0.661 RESID 67 (V): C 177.430 177.430 177.644 -0.214 RESID 67 (V): CA 64.392 64.392 64.101 0.291 RESID 67 (V): CB 31.974 31.974 31.747 0.227 RESID 67 (V): H 7.774 7.774 7.834 -0.060 RESID 68 (A): N 120.210 120.210 122.365 -2.155 RESID 68 (A): HA 3.992 3.992 4.100 -0.108 RESID 68 (A): C 178.127 178.127 177.675 0.452 RESID 68 (A): CA 53.540 53.540 53.687 -0.147 RESID 68 (A): CB 18.849 18.849 19.177 -0.328 RESID 68 (A): H 7.336 7.336 7.192 0.144 RESID 69 (G): N 106.149 106.149 107.960 -1.811 RESID 69 (G): C 173.298 173.298 173.419 -0.121 RESID 69 (G): CA 45.057 45.057 44.518 0.539 RESID 69 (G): H 7.143 7.143 8.092 -0.949 RESID 70 (N): N 118.879 118.879 120.497 -1.618 RESID 70 (N): HA 4.855 4.855 4.465 0.390 RESID 70 (N): C 177.766 177.766 176.038 1.728 RESID 70 (N): CA 52.611 52.611 53.204 -0.593 RESID 70 (N): CB 38.356 38.356 38.824 -0.468 RESID 70 (N): H 8.316 8.316 8.345 -0.029 RESID 71 (G): N 114.725 114.725 111.722 3.003 RESID 71 (G): C 176.515 176.515 175.593 0.922 RESID 71 (G): CA 47.575 47.575 45.423 2.152 RESID 71 (G): H 8.812 8.812 8.660 0.152 RESID 72 (Y): N 118.594 118.594 124.298 -5.704 RESID 72 (Y): HA 4.182 4.182 3.971 0.211 RESID 72 (Y): C 176.205 176.205 176.977 -0.772 RESID 72 (Y): CA 59.287 59.287 62.399 -3.112 RESID 72 (Y): CB 37.305 37.305 38.591 -1.286 RESID 72 (Y): H 8.067 8.067 7.831 0.236 RESID 73 (R): N 119.967 119.967 117.719 2.248 RESID 73 (R): HA 3.261 3.261 3.866 -0.605 RESID 73 (R): C 177.612 177.612 177.987 -0.375 RESID 73 (R): CA 59.984 59.984 59.083 0.901 RESID 73 (R): CB 29.286 29.286 29.770 -0.484 RESID 73 (R): H 6.715 6.715 8.457 -1.742 RESID 74 (K): N 116.928 116.928 118.126 -1.198 RESID 74 (K): HA 3.728 3.728 4.017 -0.289 RESID 74 (K): C 179.161 179.161 178.888 0.273 RESID 74 (K): CA 59.770 59.770 59.230 0.540 RESID 74 (K): CB 32.037 32.037 32.205 -0.168 RESID 74 (K): H 7.169 7.169 7.937 -0.768 RESID 75 (R): N 117.727 117.727 118.141 -0.414 RESID 75 (R): HA 3.753 3.753 3.951 -0.198 RESID 75 (R): C 177.176 177.176 178.259 -1.083 RESID 75 (R): CA 59.596 59.596 58.653 0.943 RESID 75 (R): CB 31.110 31.110 29.539 1.571 RESID 75 (R): H 7.511 7.511 7.716 -0.205 RESID 76 (L): N 118.105 118.105 118.614 -0.509 RESID 76 (L): HA 3.575 3.575 4.116 -0.541 RESID 76 (L): C 178.325 178.325 178.711 -0.386 RESID 76 (L): CA 59.496 59.496 57.278 2.218 RESID 76 (L): CB 41.124 41.124 42.304 -1.180 RESID 76 (L): H 6.770 6.770 7.392 -0.622 RESID 77 (V): N 117.854 117.854 120.552 -2.698 RESID 77 (V): HA 3.243 3.243 3.596 -0.353 RESID 77 (V): C 177.335 177.335 178.007 -0.672 RESID 77 (V): CA 66.596 66.596 66.397 0.199 RESID 77 (V): CB 31.703 31.703 31.000 0.703 RESID 77 (V): H 7.800 7.800 7.662 0.138 RESID 78 (R): N 118.783 118.783 119.751 -0.968 RESID 78 (R): HA 3.872 3.872 4.003 -0.131 RESID 78 (R): C 179.484 179.484 178.571 0.913 RESID 78 (R): CA 59.337 59.337 58.999 0.338 RESID 78 (R): CB 29.921 29.921 29.595 0.326 RESID 78 (R): H 7.385 7.385 7.465 -0.080 RESID 79 (V): N 118.747 118.747 117.640 1.107 RESID 79 (V): HA 3.434 3.434 3.773 -0.339 RESID 79 (V): C 177.902 177.902 177.219 0.683 RESID 79 (V): CA 66.771 66.771 65.488 1.283 RESID 79 (V): CB 31.327 31.327 31.351 -0.024 RESID 79 (V): H 7.374 7.374 8.445 -1.071 RESID 80 (R): N 122.868 122.868 119.095 3.773 RESID 80 (R): HA 3.960 3.960 4.114 -0.154 RESID 80 (R): C 177.893 177.893 178.008 -0.115 RESID 80 (R): CA 58.256 58.256 58.070 0.186 RESID 80 (R): CB 29.141 29.141 30.083 -0.942 RESID 80 (R): H 8.268 8.268 7.709 0.559 RESID 81 (N): N 115.469 115.469 118.313 -2.844 RESID 81 (N): HA 4.528 4.528 4.514 0.014 RESID 81 (N): C 175.329 175.329 176.859 -1.530 RESID 81 (N): CA 53.553 53.553 55.648 -2.095 RESID 81 (N): CB 38.358 38.358 38.452 -0.094 RESID 81 (N): H 7.878 7.878 7.891 -0.013 RESID 82 (S): N 117.226 117.226 114.383 2.843 RESID 82 (S): HA 4.350 4.350 4.325 0.025 RESID 82 (S): C 175.243 175.243 174.763 0.480 RESID 82 (S): CA 59.045 59.045 60.090 -1.045 RESID 82 (S): CB 63.929 63.929 64.008 -0.079 RESID 82 (S): H 7.528 7.528 7.979 -0.451 RESID 83 (N): N 121.059 121.059 116.897 4.162 RESID 83 (N): HA 4.402 4.402 4.478 -0.076 RESID 83 (N): C 175.260 175.260 173.865 1.395 RESID 83 (N): CA 54.583 54.583 53.625 0.958 RESID 83 (N): CB 38.909 38.909 37.533 1.376 RESID 83 (N): H 8.348 8.348 8.477 -0.129 RESID 84 (N): N 117.070 117.070 115.671 1.399 RESID 84 (N): HA 4.422 4.422 4.814 -0.392 RESID 84 (N): C 173.609 173.609 173.411 0.198 RESID 84 (N): CA 53.753 53.753 53.183 0.570 RESID 84 (N): CB 38.551 38.551 39.533 -0.982 RESID 84 (N): H 8.466 8.466 8.631 -0.165 RESID 85 (L): N 119.048 119.048 114.433 4.615 RESID 85 (L): HA 4.518 4.518 4.812 -0.294 RESID 85 (L): C 175.397 175.397 175.122 0.275 RESID 85 (L): CA 54.094 54.094 54.320 -0.226 RESID 85 (L): CB 44.902 44.902 45.672 -0.770 RESID 85 (L): H 7.453 7.453 7.425 0.028 RESID 86 (K): N 125.959 125.959 121.417 4.542 RESID 86 (K): HA 4.397 4.397 4.359 0.038 RESID 86 (K): C 175.209 175.209 176.639 -1.430 RESID 86 (K): CA 54.934 54.934 55.899 -0.965 RESID 86 (K): CB 33.581 33.581 32.222 1.359 RESID 86 (K): H 8.242 8.242 8.769 -0.527 RESID 87 (G): N 113.359 113.359 112.692 0.667 RESID 87 (G): C 171.780 171.780 173.479 -1.699 RESID 87 (G): CA 44.894 44.894 44.394 0.500 RESID 87 (G): H 8.840 8.840 8.538 0.302 RESID 88 (I): N 125.743 125.743 127.147 -1.404 RESID 88 (I): HA 4.077 4.077 4.499 -0.422 RESID 88 (I): C 174.254 174.254 175.255 -1.001 RESID 88 (I): CA 60.766 60.766 61.681 -0.915 RESID 88 (I): CB 40.483 40.483 39.115 1.368 RESID 88 (I): H 8.411 8.411 8.873 -0.463 RESID 89 (V): N 129.556 129.556 126.309 3.247 RESID 89 (V): HA 4.762 4.762 4.431 0.331 RESID 89 (V): C 174.205 174.205 174.620 -0.415 RESID 89 (V): CA 61.224 61.224 60.664 0.560 RESID 89 (V): CB 31.924 31.924 33.284 -1.360 RESID 89 (V): H 8.859 8.859 8.947 -0.088 RESID 90 (V): N 130.678 130.678 127.405 3.273 RESID 90 (V): HA 4.804 4.804 4.709 0.095 RESID 90 (V): C 173.650 173.650 174.717 -1.067 RESID 90 (V): CA 60.478 60.478 60.409 0.069 RESID 90 (V): CB 33.666 33.666 33.713 -0.047 RESID 90 (V): H 8.747 8.747 9.156 -0.409 RESID 91 (V): N 122.793 122.793 126.461 -3.668 RESID 91 (V): HA 5.019 5.019 4.470 0.549 RESID 91 (V): C 173.241 173.241 174.778 -1.537 RESID 91 (V): CA 56.898 56.898 60.236 -3.338 RESID 91 (V): CB 35.349 35.349 34.419 0.930 RESID 91 (V): H 7.758 7.758 8.167 -0.409 RESID 92 (E): N 125.925 125.925 125.672 0.253 RESID 92 (E): HA 4.208 4.208 4.494 -0.286 RESID 92 (E): C 173.665 173.665 174.941 -1.276 RESID 92 (E): CA 55.740 55.740 54.304 1.436 RESID 92 (E): CB 29.433 29.433 32.062 -2.629 RESID 92 (E): H 7.501 7.501 8.460 -0.959 RESID 93 (K): N 132.415 132.415 127.417 4.998 RESID 93 (K): HA 4.033 4.033 4.190 -0.157 RESID 93 (K): C 173.582 173.582 176.043 -2.461 RESID 93 (K): CA 55.460 55.460 56.975 -1.515 RESID 93 (K): CB 33.506 33.506 32.967 0.539 RESID 93 (K): H 9.015 9.015 8.631 0.384 RESID 94 (T): N 118.315 118.315 117.130 1.185 RESID 94 (T): HA 4.600 4.600 4.577 0.023 RESID 94 (T): C 174.933 174.933 174.243 0.690 RESID 94 (T): CA 58.678 58.678 62.782 -4.104 RESID 94 (T): CB 72.561 72.561 70.591 1.970 RESID 94 (T): H 8.288 8.288 8.752 -0.464 RESID 95 (R): N 119.684 119.684 120.131 -0.447 RESID 95 (R): HA 3.960 3.960 4.485 -0.525 RESID 95 (R): C 178.617 178.617 177.932 0.685 RESID 95 (R): CA 59.240 59.240 57.557 1.683 RESID 95 (R): CB 29.480 29.480 30.882 -1.402 RESID 95 (R): H 8.719 8.719 8.093 0.626 RESID 96 (M): N 115.656 115.656 119.810 -4.154 RESID 96 (M): HA 4.332 4.332 4.514 -0.182 RESID 96 (M): C 177.312 177.312 176.775 0.537 RESID 96 (M): CA 56.615 56.615 55.388 1.227 RESID 96 (M): CB 32.723 32.723 31.146 1.577 RESID 96 (M): H 7.895 7.895 8.406 -0.511 RESID 97 (S): N 114.024 114.024 117.905 -3.881 RESID 97 (S): HA 4.648 4.648 4.126 0.522 RESID 97 (S): C 176.743 176.743 176.179 0.564 RESID 97 (S): CA 58.484 58.484 61.530 -3.046 RESID 97 (S): CB 65.103 65.103 61.962 3.141 RESID 97 (S): H 8.108 8.108 8.525 -0.417 RESID 98 (E): N 124.701 124.701 119.677 5.024 RESID 98 (E): HA 3.689 3.689 4.198 -0.509 RESID 98 (E): C 178.994 178.994 178.031 0.963 RESID 98 (E): CA 60.482 60.482 59.097 1.385 RESID 98 (E): CB 29.096 29.096 28.844 0.252 RESID 98 (E): H 8.229 8.229 8.843 -0.614 RESID 99 (Q): N 117.637 117.637 117.459 0.178 RESID 99 (Q): HA 4.008 4.008 4.290 -0.281 RESID 99 (Q): C 176.402 176.402 177.523 -1.121 RESID 99 (Q): CA 58.127 58.127 58.280 -0.153 RESID 99 (Q): CB 28.135 28.135 29.282 -1.147 RESID 99 (Q): H 8.464 8.464 8.047 0.417 RESID 100 (Y): N 118.538 118.538 117.232 1.306 RESID 100 (Y): HA 4.512 4.512 4.644 -0.132 RESID 100 (Y): C 176.132 176.132 176.184 -0.052 RESID 100 (Y): CA 58.029 58.029 57.491 0.538 RESID 100 (Y): CB 39.600 39.600 40.273 -0.673 RESID 100 (Y): H 7.688 7.688 8.580 -0.892 RESID 101 (F): N 121.713 121.713 123.117 -1.404 RESID 101 (F): HA 4.098 4.098 4.203 -0.105 RESID 101 (F): C 173.115 173.115 174.206 -1.091 RESID 101 (F): CA 63.389 63.389 62.709 0.680 RESID 101 (F): CB 37.438 37.438 36.283 1.155 RESID 101 (F): H 7.916 7.916 9.202 -1.286 RESID 102 (P): HA 4.078 4.078 3.331 0.747 RESID 102 (P): C 179.371 179.371 178.128 1.243 RESID 102 (P): CA 67.173 67.173 64.940 2.233 RESID 102 (P): CB 30.497 30.497 30.483 0.014 RESID 103 (A): N 119.259 119.259 119.163 0.096 RESID 103 (A): HA 4.043 4.043 3.804 0.239 RESID 103 (A): C 180.693 180.693 179.613 1.080 RESID 103 (A): CA 54.322 54.322 54.309 0.013 RESID 103 (A): CB 18.420 18.420 17.108 1.312 RESID 103 (A): H 8.030 8.030 8.089 -0.059 RESID 104 (L): N 121.207 121.207 118.722 2.485 RESID 104 (L): HA 4.164 4.164 4.205 -0.041 RESID 104 (L): C 179.295 179.295 178.087 1.208 RESID 104 (L): CA 58.235 58.235 57.273 0.962 RESID 104 (L): CB 41.154 41.154 42.185 -1.032 RESID 104 (L): H 7.161 7.161 7.170 -0.009 RESID 105 (Q): N 123.941 123.941 119.793 4.148 RESID 105 (Q): HA 3.451 3.451 3.936 -0.485 RESID 105 (Q): C 176.984 176.984 178.213 -1.229 RESID 105 (Q): CA 59.986 59.986 59.653 0.333 RESID 105 (Q): CB 27.878 27.878 28.043 -0.165 RESID 105 (Q): H 8.836 8.836 7.365 1.471 RESID 106 (K): N 119.943 119.943 119.186 0.757 RESID 106 (K): HA 3.752 3.752 3.983 -0.231 RESID 106 (K): C 177.834 177.834 178.948 -1.114 RESID 106 (K): CA 60.337 60.337 59.589 0.748 RESID 106 (K): CB 32.380 32.380 32.044 0.336 RESID 106 (K): H 7.692 7.692 8.040 -0.348 RESID 107 (F): N 117.769 117.769 119.038 -1.269 RESID 107 (F): HA 4.378 4.378 4.490 -0.112 RESID 107 (F): C 176.089 176.089 177.545 -1.456 RESID 107 (F): CA 60.327 60.327 60.579 -0.252 RESID 107 (F): CB 40.477 40.477 39.258 1.219 RESID 107 (F): H 7.514 7.514 7.611 -0.097 RESID 108 (T): N 112.966 112.966 116.745 -3.779 RESID 108 (T): HA 3.196 3.196 4.175 -0.979 RESID 108 (T): C 174.656 174.656 177.051 -2.395 RESID 108 (T): CA 67.885 67.885 67.289 0.596 RESID 108 (T): CB 69.292 69.292 68.741 0.551 RESID 108 (T): H 8.541 8.541 8.971 -0.430 RESID 109 (V): N 118.515 118.515 121.658 -3.143 RESID 109 (V): HA 3.953 3.953 3.841 0.112 RESID 109 (V): C 178.009 178.009 176.753 1.256 RESID 109 (V): CA 65.110 65.110 66.784 -1.674 RESID 109 (V): CB 32.327 32.327 31.864 0.463 RESID 109 (V): H 8.065 8.065 8.520 -0.455 RESID 110 (L): N 118.627 118.627 117.955 0.672 RESID 110 (L): HA 4.157 4.157 4.097 0.060 RESID 110 (L): C 178.351 178.351 178.446 -0.095 RESID 110 (L): CA 57.133 57.133 57.486 -0.353 RESID 110 (L): CB 40.985 40.985 41.960 -0.975 RESID 110 (L): H 7.224 7.224 7.715 -0.491 RESID 111 (D): N 119.092 119.092 118.965 0.127 RESID 111 (D): HA 4.325 4.325 4.619 -0.294 RESID 111 (D): C 178.644 178.644 177.519 1.125 RESID 111 (D): CA 57.243 57.243 56.833 0.410 RESID 111 (D): CB 39.330 39.330 42.219 -2.889 RESID 111 (D): H 7.719 7.719 8.206 -0.487 RESID 112 (L): N 114.990 114.990 118.203 -3.213 RESID 112 (L): HA 4.044 4.044 4.504 -0.460 RESID 112 (L): C 177.936 177.936 177.343 0.593 RESID 112 (L): CA 55.507 55.507 54.562 0.945 RESID 112 (L): CB 42.142 42.142 43.766 -1.624 RESID 112 (L): H 7.306 7.306 7.917 -0.611 RESID 113 (G): N 108.097 108.097 108.139 -0.042 RESID 113 (G): C 175.161 175.161 174.828 0.333 RESID 113 (G): CA 47.080 47.080 46.523 0.558 RESID 113 (G): H 6.651 6.651 7.570 -0.919 RESID 114 (M): N 119.916 119.916 118.103 1.813 RESID 114 (M): HA 4.441 4.441 4.505 -0.064 RESID 114 (M): C 174.467 174.467 176.152 -1.685 RESID 114 (M): CA 55.303 55.303 54.763 0.540 RESID 114 (M): CB 35.820 35.820 34.201 1.619 RESID 114 (M): H 8.107 8.107 7.671 0.436 RESID 115 (V): N 120.592 120.592 120.563 0.029 RESID 115 (V): HA 3.723 3.723 4.209 -0.486 RESID 115 (V): C 173.084 173.084 174.438 -1.354 RESID 115 (V): CA 62.921 62.921 62.030 0.891 RESID 115 (V): CB 33.192 33.192 32.165 1.027 RESID 115 (V): H 7.414 7.414 8.065 -0.651 RESID 116 (L): N 128.303 128.303 129.082 -0.779 RESID 116 (L): HA 5.176 5.176 4.849 0.327 RESID 116 (L): C 175.304 175.304 176.251 -0.947 RESID 116 (L): CA 53.335 53.335 54.226 -0.891 RESID 116 (L): CB 45.512 45.512 44.193 1.319 RESID 116 (L): H 7.872 7.872 8.568 -0.696 RESID 117 (L): N 129.470 129.470 123.970 5.500 RESID 117 (L): HA 4.922 4.922 4.824 0.098 RESID 117 (L): C 173.512 173.512 174.587 -1.075 RESID 117 (L): CA 51.061 51.061 52.557 -1.496 RESID 117 (L): CB 43.824 43.824 44.756 -0.932 RESID 117 (L): H 9.331 9.331 9.119 0.212 RESID 118 (P): HA 5.167 5.167 4.909 0.258 RESID 118 (P): C 176.784 176.784 175.772 1.012 RESID 118 (P): CA 61.019 61.019 62.223 -1.204 RESID 118 (P): CB 32.806 32.806 32.313 0.493 RESID 119 (V): N 114.345 114.345 117.381 -3.036 RESID 119 (V): HA 4.507 4.507 4.421 0.086 RESID 119 (V): C 174.881 174.881 174.751 0.130 RESID 119 (V): CA 59.150 59.150 60.254 -1.104 RESID 119 (V): CB 36.847 36.847 33.071 3.776 RESID 119 (V): H 8.775 8.775 8.868 -0.093 RESID 120 (A): N 121.458 121.458 120.770 0.688 RESID 120 (A): HA 4.335 4.335 4.581 -0.246 RESID 120 (A): C 177.637 177.637 176.336 1.301 RESID 120 (A): CA 52.662 52.662 52.988 -0.326 RESID 120 (A): CB 19.817 19.817 20.132 -0.315 RESID 120 (A): H 8.740 8.740 8.418 0.322 RESID 121 (S): N 106.201 106.201 112.738 -6.537 RESID 121 (S): HA 4.523 4.523 4.716 -0.193 RESID 121 (S): C 173.940 173.940 175.200 -1.260 RESID 121 (S): CA 56.668 56.668 56.778 -0.110 RESID 121 (S): CB 66.057 66.057 66.299 -0.242 RESID 121 (S): H 7.147 7.147 7.749 -0.602 RESID 122 (Q): N 120.942 120.942 122.120 -1.178 RESID 122 (Q): HA 4.063 4.063 4.140 -0.077 RESID 122 (Q): C 178.350 178.350 178.125 0.225 RESID 122 (Q): CA 59.436 59.436 59.653 -0.217 RESID 122 (Q): CB 29.018 29.018 28.750 0.268 RESID 122 (Q): H 9.055 9.055 8.936 0.119 RESID 123 (M): N 118.978 118.978 117.642 1.336 RESID 123 (M): HA 3.947 3.947 4.158 -0.211 RESID 123 (M): C 179.161 179.161 178.565 0.596 RESID 123 (M): CA 58.802 58.802 59.099 -0.297 RESID 123 (M): CB 31.305 31.305 32.124 -0.819 RESID 123 (M): H 7.950 7.950 8.253 -0.303 RESID 124 (E): N 121.747 121.747 119.536 2.211 RESID 124 (E): HA 3.897 3.897 3.947 -0.050 RESID 124 (E): C 179.272 179.272 178.828 0.444 RESID 124 (E): CA 59.686 59.686 59.907 -0.221 RESID 124 (E): CB 29.943 29.943 29.223 0.720 RESID 124 (E): H 7.729 7.729 7.726 0.003 RESID 125 (A): N 121.208 121.208 121.495 -0.287 RESID 125 (A): HA 3.827 3.827 3.989 -0.162 RESID 125 (A): C 178.068 178.068 179.584 -1.516 RESID 125 (A): CA 54.330 54.330 55.372 -1.042 RESID 125 (A): CB 19.232 19.232 18.047 1.185 RESID 125 (A): H 8.083 8.083 7.589 0.494 RESID 126 (S): N 114.095 114.095 114.319 -0.224 RESID 126 (S): HA 3.527 3.527 4.028 -0.501 RESID 126 (S): C 175.129 175.129 176.873 -1.744 RESID 126 (S): CA 62.161 62.161 61.478 0.683 RESID 126 (S): CB 69.705 69.705 63.152 6.553 RESID 126 (S): H 7.975 7.975 8.131 -0.156 RESID 127 (C): N 119.210 119.210 119.145 0.065 RESID 127 (C): HA 3.819 3.819 4.398 -0.579 RESID 127 (C): C 177.016 177.016 176.664 0.352 RESID 127 (C): CA 62.351 62.351 61.224 1.127 RESID 127 (C): CB 26.714 26.714 27.113 -0.399 RESID 127 (C): H 6.869 6.869 8.034 -1.165 RESID 128 (L): N 122.342 122.342 122.089 0.253 RESID 128 (L): HA 3.947 3.947 4.096 -0.149 RESID 128 (L): C 178.010 178.010 178.600 -0.590 RESID 128 (L): CA 57.860 57.860 57.781 0.080 RESID 128 (L): CB 41.951 41.951 42.031 -0.079 RESID 128 (L): H 7.527 7.527 8.537 -1.010 RESID 129 (V): N 119.021 119.021 120.054 -1.033 RESID 129 (V): HA 3.035 3.035 3.632 -0.597 RESID 129 (V): C 177.035 177.035 177.726 -0.691 RESID 129 (V): CA 67.656 67.656 66.577 1.079 RESID 129 (V): CB 30.898 30.898 31.472 -0.574 RESID 129 (V): H 8.360 8.360 8.624 -0.264 RESID 130 (I): N 117.913 117.913 119.055 -1.142 RESID 130 (I): HA 3.292 3.292 3.518 -0.226 RESID 130 (I): C 177.834 177.834 177.496 0.338 RESID 130 (I): CA 64.592 64.592 65.172 -0.580 RESID 130 (I): CB 36.970 36.970 37.798 -0.828 RESID 130 (I): H 7.331 7.331 7.232 0.099 RESID 131 (Q): N 120.359 120.359 119.210 1.149 RESID 131 (Q): HA 3.846 3.846 3.964 -0.118 RESID 131 (Q): C 178.708 178.708 178.565 0.143 RESID 131 (Q): CA 59.310 59.310 59.024 0.286 RESID 131 (Q): CB 28.102 28.102 28.376 -0.274 RESID 131 (Q): H 7.505 7.505 7.769 -0.264 RESID 132 (L): N 120.310 120.310 119.174 1.136 RESID 132 (L): HA 3.848 3.848 4.099 -0.252 RESID 132 (L): C 179.854 179.854 178.601 1.253 RESID 132 (L): CA 57.975 57.975 57.920 0.055 RESID 132 (L): CB 41.902 41.902 41.854 0.048 RESID 132 (L): H 8.270 8.270 7.569 0.701 RESID 133 (V): N 120.909 120.909 119.540 1.369 RESID 133 (V): HA 4.004 4.004 4.055 -0.051 RESID 133 (V): C 178.791 178.791 178.799 -0.008 RESID 133 (V): CA 58.026 58.026 65.064 -7.038 RESID 133 (V): CB 32.475 32.475 30.736 1.739 RESID 133 (V): H 8.162 8.162 7.208 0.954 RESID 134 (Q): N 120.073 120.073 118.628 1.445 RESID 134 (Q): HA 3.943 3.943 4.046 -0.103 RESID 134 (Q): C 178.374 178.374 179.057 -0.683 RESID 134 (Q): CA 57.164 57.164 58.541 -1.377 RESID 134 (Q): CB 29.632 29.632 28.122 1.510 RESID 134 (Q): H 7.837 7.837 8.575 -0.738 RESID 135 (E): N 118.639 118.639 120.466 -1.827 RESID 135 (E): HA 3.902 3.902 4.076 -0.174 RESID 135 (E): C 177.986 177.986 178.727 -0.741 RESID 135 (E): CA 58.266 58.266 58.966 -0.700 RESID 135 (E): CB 29.593 29.593 29.086 0.507 RESID 135 (E): H 7.989 7.989 7.569 0.420 RESID 136 (Q): N 118.352 118.352 117.660 0.692 RESID 136 (Q): HA 3.994 3.994 4.135 -0.141 RESID 136 (Q): C 176.807 176.807 178.708 -1.901 RESID 136 (Q): CA 56.762 56.762 58.298 -1.536 RESID 136 (Q): CB 28.835 28.835 28.627 0.208 RESID 136 (Q): H 7.845 7.845 7.747 0.098 RESID 137 (T): N 113.953 113.953 111.911 2.042 RESID 137 (T): HA 4.163 4.163 4.220 -0.057 RESID 137 (T): C 174.267 174.267 173.960 0.307 RESID 137 (T): CA 64.611 64.611 62.455 2.156 RESID 137 (T): CB 69.280 69.280 67.782 1.498 RESID 137 (T): H 7.847 7.847 8.319 -0.472 RESID 138 (K): N 122.289 122.289 121.486 0.803 RESID 138 (K): C 176.119 176.119 176.247 -0.128 RESID 138 (K): CA 56.329 56.329 54.724 1.605 RESID 138 (K): CB 32.891 32.891 35.044 -2.153 RESID 138 (K): H 7.607 7.607 8.159 -0.552 N HA C CA CB H RESID 3 (K): -1.185 -0.423 -1.842 -0.379 -0.268 -0.732 RESID 4 (N): 7.421 ----- -0.152 -3.397 3.280 -0.298 RESID 6 (P): ----- -0.056 0.614 -1.039 0.699 ----- RESID 7 (D): -2.863 -0.202 0.393 1.175 0.432 0.226 RESID 8 (D): 2.239 0.340 -0.043 -2.400 1.489 -0.406 RESID 9 (T): -1.597 0.178 0.501 -1.937 1.783 -0.357 RESID 10 (G): 3.968 ----- -1.197 0.063 ----- 0.068 RESID 11 (P): ----- -0.466 0.436 0.411 -0.537 ----- RESID 12 (V): -1.968 -0.309 -1.986 -1.687 1.231 -0.889 RESID 13 (H): 3.434 -0.293 -0.600 -0.676 -0.263 -0.082 RESID 14 (V): 11.186 -0.615 -0.706 -0.155 1.359 0.508 RESID 15 (P): ----- -0.377 -1.187 -1.545 -0.859 ----- RESID 16 (L): 1.899 -0.327 4.448 1.503 -1.397 0.387 RESID 17 (G): 3.976 ----- -0.011 0.518 ----- 1.432 RESID 18 (H): -0.133 0.436 -0.876 0.198 -0.549 0.672 RESID 19 (I): -5.603 0.090 -0.212 -0.074 0.684 -0.259 RESID 20 (V): -0.152 -0.318 -0.931 0.959 0.512 -0.613 RESID 21 (A): 0.506 -0.275 -0.528 -0.165 1.877 0.119 RESID 22 (N): 0.700 -0.112 0.264 1.320 -0.406 0.318 RESID 23 (E): 4.063 -0.043 -1.374 -1.129 0.516 -0.357 RESID 24 (K): 0.201 -0.308 -0.876 -0.392 -1.519 0.319 RESID 25 (W): -0.290 -0.219 1.295 -0.672 0.843 -0.221 RESID 26 (R): 7.169 -1.019 -0.355 0.655 -1.196 0.477 RESID 27 (G): 7.369 ----- 0.548 0.839 ----- 0.483 RESID 28 (S): 0.195 -0.077 -0.337 2.138 1.026 -0.038 RESID 29 (Q): 1.103 0.045 0.513 0.590 -0.247 0.182 RESID 30 (L): -0.447 -0.406 -1.048 1.463 1.145 0.581 RESID 31 (A): -0.830 -0.132 0.035 0.676 0.419 0.323 RESID 32 (Q): 0.773 -0.108 0.517 0.217 0.018 0.494 RESID 33 (E): -1.336 -0.181 -0.619 -1.076 -0.540 0.531 RESID 34 (M): -1.197 -0.144 -1.167 1.096 2.900 -0.274 RESID 35 (Q): 1.085 -0.366 -1.673 0.843 -0.302 -0.109 RESID 36 (G): 4.899 ----- 0.248 0.126 ----- -0.485 RESID 37 (K): 0.396 -0.199 -0.454 0.652 -0.216 0.233 RESID 38 (I): -2.182 -0.235 -0.654 -0.396 0.569 -0.496 RESID 39 (K): 0.366 -0.331 0.132 0.923 -0.631 -1.539 RESID 40 (L): 2.256 -0.560 0.591 1.022 -1.841 -0.111 RESID 41 (I): 2.189 0.015 -0.413 0.395 0.540 -0.895 RESID 42 (F): -0.289 0.199 0.052 0.942 1.655 0.239 RESID 43 (E): -2.666 -0.089 -0.069 0.206 -0.351 -0.477 RESID 44 (D): 0.011 0.094 0.538 -1.131 1.107 0.093 RESID 45 (G): -1.269 ----- -0.129 1.589 ----- 0.027 RESID 46 (L): -2.014 0.182 0.492 -1.541 1.501 -0.641 RESID 47 (T): 0.425 -0.150 ----- 3.825 ----- 0.485 RESID 48 (P): ----- -0.215 ----- -0.693 -0.865 ----- RESID 49 (D): -1.357 -0.107 -1.488 2.202 1.259 -0.367 RESID 50 (F): -6.828 -0.067 0.658 -0.791 0.341 -0.264 RESID 51 (Y): 0.678 -0.195 -0.511 1.452 -0.115 0.518 RESID 52 (L): -5.720 -0.183 -0.791 -0.995 -0.380 -0.094 RESID 53 (S): 0.972 -0.426 0.338 -0.758 -0.363 0.820 RESID 54 (N): -4.064 -0.460 -0.078 1.170 -0.497 -0.035 RESID 55 (R): -4.599 -0.237 0.878 -0.663 -0.586 0.361 RESID 56 (C): 5.500 -0.284 -0.007 0.798 -2.229 -1.103 RESID 57 (C): 7.394 0.374 -11.647 -0.995 1.254 -0.020 RESID 58 (I): -1.505 0.259 1.640 -1.327 -1.313 0.609 RESID 59 (L): 5.039 -0.153 -1.980 0.230 -3.346 0.677 RESID 60 (Y): 1.761 0.450 0.666 -1.247 3.009 1.306 RESID 61 (V): 4.760 0.120 0.266 1.362 -2.274 0.150 RESID 62 (T): 1.753 -0.556 -0.196 1.269 0.311 0.459 RESID 63 (E): -5.319 0.045 -0.140 -0.268 1.210 0.793 RESID 64 (A): -1.592 0.011 0.490 0.052 -0.262 -0.515 RESID 65 (D): 2.363 -0.255 -0.116 0.051 0.577 -0.672 RESID 66 (L): -1.986 -0.314 1.025 -0.777 -0.575 -0.480 RESID 67 (V): 0.963 -0.661 -0.214 0.291 0.227 -0.060 RESID 68 (A): -2.155 -0.108 0.452 -0.147 -0.328 0.144 RESID 69 (G): -1.811 ----- -0.121 0.539 ----- -0.949 RESID 70 (N): -1.618 0.390 1.728 -0.593 -0.468 -0.029 RESID 71 (G): 3.003 ----- 0.922 2.152 ----- 0.152 RESID 72 (Y): -5.704 0.211 -0.772 -3.112 -1.286 0.236 RESID 73 (R): 2.248 -0.605 -0.375 0.901 -0.484 -1.742 RESID 74 (K): -1.198 -0.289 0.273 0.540 -0.168 -0.768 RESID 75 (R): -0.414 -0.198 -1.083 0.943 1.571 -0.205 RESID 76 (L): -0.509 -0.541 -0.386 2.218 -1.180 -0.622 RESID 77 (V): -2.698 -0.353 -0.672 0.199 0.703 0.138 RESID 78 (R): -0.968 -0.131 0.913 0.338 0.326 -0.080 RESID 79 (V): 1.107 -0.339 0.683 1.283 -0.024 -1.071 RESID 80 (R): 3.773 -0.154 -0.115 0.186 -0.942 0.559 RESID 81 (N): -2.844 0.014 -1.530 -2.095 -0.094 -0.013 RESID 82 (S): 2.843 0.025 0.480 -1.045 -0.079 -0.451 RESID 83 (N): 4.162 -0.076 1.395 0.958 1.376 -0.129 RESID 84 (N): 1.399 -0.392 0.198 0.570 -0.982 -0.165 RESID 85 (L): 4.615 -0.294 0.275 -0.226 -0.770 0.028 RESID 86 (K): 4.542 0.038 -1.430 -0.965 1.359 -0.527 RESID 87 (G): 0.667 ----- -1.699 0.500 ----- 0.302 RESID 88 (I): -1.404 -0.422 -1.001 -0.915 1.368 -0.463 RESID 89 (V): 3.247 0.331 -0.415 0.560 -1.360 -0.088 RESID 90 (V): 3.273 0.095 -1.067 0.069 -0.047 -0.409 RESID 91 (V): -3.668 0.549 -1.537 -3.338 0.930 -0.409 RESID 92 (E): 0.253 -0.286 -1.276 1.436 -2.629 -0.959 RESID 93 (K): 4.998 -0.157 -2.461 -1.515 0.539 0.384 RESID 94 (T): 1.185 0.023 0.690 -4.104 1.970 -0.464 RESID 95 (R): -0.447 -0.525 0.685 1.683 -1.402 0.626 RESID 96 (M): -4.154 -0.182 0.537 1.227 1.577 -0.511 RESID 97 (S): -3.881 0.522 0.564 -3.046 3.141 -0.417 RESID 98 (E): 5.024 -0.509 0.963 1.385 0.252 -0.614 RESID 99 (Q): 0.178 -0.281 -1.121 -0.153 -1.147 0.417 RESID 100 (Y): 1.306 -0.132 -0.052 0.538 -0.673 -0.892 RESID 101 (F): -1.404 -0.105 -1.091 0.680 1.155 -1.286 RESID 102 (P): ----- 0.747 1.243 2.233 0.014 ----- RESID 103 (A): 0.096 0.239 1.080 0.013 1.312 -0.059 RESID 104 (L): 2.485 -0.041 1.208 0.962 -1.032 -0.009 RESID 105 (Q): 4.148 -0.485 -1.229 0.333 -0.165 1.471 RESID 106 (K): 0.757 -0.231 -1.114 0.748 0.336 -0.348 RESID 107 (F): -1.269 -0.112 -1.456 -0.252 1.219 -0.097 RESID 108 (T): -3.779 -0.979 -2.395 0.596 0.551 -0.430 RESID 109 (V): -3.143 0.112 1.256 -1.674 0.463 -0.455 RESID 110 (L): 0.672 0.060 -0.095 -0.353 -0.975 -0.491 RESID 111 (D): 0.127 -0.294 1.125 0.410 -2.889 -0.487 RESID 112 (L): -3.213 -0.460 0.593 0.945 -1.624 -0.611 RESID 113 (G): -0.042 ----- 0.333 0.558 ----- -0.919 RESID 114 (M): 1.813 -0.064 -1.685 0.540 1.619 0.436 RESID 115 (V): 0.029 -0.486 -1.354 0.891 1.027 -0.651 RESID 116 (L): -0.779 0.327 -0.947 -0.891 1.319 -0.696 RESID 117 (L): 5.500 0.098 -1.075 -1.496 -0.932 0.212 RESID 118 (P): ----- 0.258 1.012 -1.204 0.493 ----- RESID 119 (V): -3.036 0.086 0.130 -1.104 3.776 -0.093 RESID 120 (A): 0.688 -0.246 1.301 -0.326 -0.315 0.322 RESID 121 (S): -6.537 -0.193 -1.260 -0.110 -0.242 -0.602 RESID 122 (Q): -1.178 -0.077 0.225 -0.217 0.268 0.119 RESID 123 (M): 1.336 -0.211 0.596 -0.297 -0.819 -0.303 RESID 124 (E): 2.211 -0.050 0.444 -0.221 0.720 0.003 RESID 125 (A): -0.287 -0.162 -1.516 -1.042 1.185 0.494 RESID 126 (S): -0.224 -0.501 -1.744 0.683 6.553 -0.156 RESID 127 (C): 0.065 -0.579 0.352 1.127 -0.399 -1.165 RESID 128 (L): 0.253 -0.149 -0.590 0.080 -0.079 -1.010 RESID 129 (V): -1.033 -0.597 -0.691 1.079 -0.574 -0.264 RESID 130 (I): -1.142 -0.226 0.338 -0.580 -0.828 0.099 RESID 131 (Q): 1.149 -0.118 0.143 0.286 -0.274 -0.264 RESID 132 (L): 1.136 -0.252 1.253 0.055 0.048 0.701 RESID 133 (V): 1.369 -0.051 -0.008 -7.038 1.739 0.954 RESID 134 (Q): 1.445 -0.103 -0.683 -1.377 1.510 -0.738 RESID 135 (E): -1.827 -0.174 -0.741 -0.700 0.507 0.420 RESID 136 (Q): 0.692 -0.141 -1.901 -1.536 0.208 0.098 RESID 137 (T): 2.042 -0.057 0.307 2.156 1.498 -0.472 RESID 138 (K): 0.803 ----- -0.128 1.605 -2.153 -0.552 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 130 Average Difference: -0.415 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 143 Average Difference: 0.137 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.427 ppm Count: 134 Average Difference: 0.260 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 136 Average Difference: 0.019 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 126 Average Difference: -0.197 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 130 Average Difference: 0.115 +/- 0.566 ppm